Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8260. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exer cise 2\endo\endo product opt freq min B.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 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=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.11789 0.0312 -2.22218 C 0.5126 1.04237 -0.1937 C 0.9736 -0.42217 0.07511 H 1.98452 0.18314 -2.87934 H 0.20558 -0.34451 -2.70633 O 1.52443 -0.87588 -1.18033 O 0.84377 1.28921 -1.57744 C -1.22952 0.80993 1.55947 C -1.01465 1.16524 0.06153 C -1.73595 0.11516 -0.75729 C -1.33931 -1.14508 -0.52533 C -0.24419 -1.28194 0.51162 C -0.77094 -0.64259 1.82697 H -2.29866 0.92603 1.81104 H -1.36387 2.18988 -0.17053 H 0.06069 -2.33559 0.66195 H 0.00929 -0.67026 2.60587 H -1.7234 -2.03348 -1.00042 H -2.4979 0.42732 -1.45333 H 1.81878 -0.50973 0.78319 H 1.08862 1.80857 0.35814 H -1.61254 -1.24465 2.21289 H -0.68338 1.51861 2.20411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0982 estimate D2E/DX2 ! ! R2 R(1,5) 1.099 estimate D2E/DX2 ! ! R3 R(1,6) 1.44 estimate D2E/DX2 ! ! R4 R(1,7) 1.4399 estimate D2E/DX2 ! ! R5 R(2,3) 1.5587 estimate D2E/DX2 ! ! R6 R(2,7) 1.4441 estimate D2E/DX2 ! ! R7 R(2,9) 1.5533 estimate D2E/DX2 ! ! R8 R(2,21) 1.1061 estimate D2E/DX2 ! ! R9 R(3,6) 1.4441 estimate D2E/DX2 ! ! R10 R(3,12) 1.5533 estimate D2E/DX2 ! ! R11 R(3,20) 1.1061 estimate D2E/DX2 ! ! R12 R(8,9) 1.5544 estimate D2E/DX2 ! ! R13 R(8,13) 1.5465 estimate D2E/DX2 ! ! R14 R(8,14) 1.1045 estimate D2E/DX2 ! ! R15 R(8,23) 1.1027 estimate D2E/DX2 ! ! R16 R(9,10) 1.5144 estimate D2E/DX2 ! ! R17 R(9,15) 1.1071 estimate D2E/DX2 ! ! R18 R(10,11) 1.3414 estimate D2E/DX2 ! ! R19 R(10,19) 1.0782 estimate D2E/DX2 ! ! R20 R(11,12) 1.5144 estimate D2E/DX2 ! ! R21 R(11,18) 1.0782 estimate D2E/DX2 ! ! R22 R(12,13) 1.5545 estimate D2E/DX2 ! ! R23 R(12,16) 1.1071 estimate D2E/DX2 ! ! R24 R(13,17) 1.1028 estimate D2E/DX2 ! ! R25 R(13,22) 1.1044 estimate D2E/DX2 ! ! A1 A(4,1,5) 116.0248 estimate D2E/DX2 ! ! A2 A(4,1,6) 107.2967 estimate D2E/DX2 ! ! A3 A(4,1,7) 107.2951 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.7392 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.7484 estimate D2E/DX2 ! ! A6 A(6,1,7) 106.2681 estimate D2E/DX2 ! ! A7 A(3,2,7) 104.9527 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.6804 estimate D2E/DX2 ! ! A9 A(3,2,21) 114.2552 estimate D2E/DX2 ! ! A10 A(7,2,9) 111.6799 estimate D2E/DX2 ! ! A11 A(7,2,21) 103.9003 estimate D2E/DX2 ! ! A12 A(9,2,21) 112.0414 estimate D2E/DX2 ! ! A13 A(2,3,6) 104.9566 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.6733 estimate D2E/DX2 ! ! A15 A(2,3,20) 114.2533 estimate D2E/DX2 ! ! A16 A(6,3,12) 111.6817 estimate D2E/DX2 ! ! A17 A(6,3,20) 103.8984 estimate D2E/DX2 ! ! A18 A(12,3,20) 112.047 estimate D2E/DX2 ! ! A19 A(1,6,3) 108.8683 estimate D2E/DX2 ! ! A20 A(1,7,2) 108.867 estimate D2E/DX2 ! ! A21 A(9,8,13) 109.9 estimate D2E/DX2 ! ! A22 A(9,8,14) 109.2254 estimate D2E/DX2 ! ! A23 A(9,8,23) 110.3637 estimate D2E/DX2 ! ! A24 A(13,8,14) 110.266 estimate D2E/DX2 ! ! A25 A(13,8,23) 110.8318 estimate D2E/DX2 ! ! A26 A(14,8,23) 106.1829 estimate D2E/DX2 ! ! A27 A(2,9,8) 106.0324 estimate D2E/DX2 ! ! A28 A(2,9,10) 108.9426 estimate D2E/DX2 ! ! A29 A(2,9,15) 110.4208 estimate D2E/DX2 ! ! A30 A(8,9,10) 107.2601 estimate D2E/DX2 ! ! A31 A(8,9,15) 111.7119 estimate D2E/DX2 ! ! A32 A(10,9,15) 112.2198 estimate D2E/DX2 ! ! A33 A(9,10,11) 114.6519 estimate D2E/DX2 ! ! A34 A(9,10,19) 119.0058 estimate D2E/DX2 ! ! A35 A(11,10,19) 126.3423 estimate D2E/DX2 ! ! A36 A(10,11,12) 114.655 estimate D2E/DX2 ! ! A37 A(10,11,18) 126.3413 estimate D2E/DX2 ! ! A38 A(12,11,18) 119.0037 estimate D2E/DX2 ! ! A39 A(3,12,11) 108.9356 estimate D2E/DX2 ! ! A40 A(3,12,13) 106.0096 estimate D2E/DX2 ! ! A41 A(3,12,16) 110.4285 estimate D2E/DX2 ! ! A42 A(11,12,13) 107.2889 estimate D2E/DX2 ! ! A43 A(11,12,16) 112.2182 estimate D2E/DX2 ! ! A44 A(13,12,16) 111.7061 estimate D2E/DX2 ! ! A45 A(8,13,12) 109.9027 estimate D2E/DX2 ! ! A46 A(8,13,17) 110.8251 estimate D2E/DX2 ! ! A47 A(8,13,22) 110.2729 estimate D2E/DX2 ! ! A48 A(12,13,17) 110.3395 estimate D2E/DX2 ! ! A49 A(12,13,22) 109.2505 estimate D2E/DX2 ! ! A50 A(17,13,22) 106.1795 estimate D2E/DX2 ! ! D1 D(4,1,6,3) 138.9779 estimate D2E/DX2 ! ! D2 D(5,1,6,3) -94.1545 estimate D2E/DX2 ! ! D3 D(7,1,6,3) 24.4439 estimate D2E/DX2 ! ! D4 D(4,1,7,2) -139.0032 estimate D2E/DX2 ! ! D5 D(5,1,7,2) 94.1241 estimate D2E/DX2 ! ! D6 D(6,1,7,2) -24.4681 estimate D2E/DX2 ! ! D7 D(7,2,3,6) -0.0347 estimate D2E/DX2 ! ! D8 D(7,2,3,12) -120.1419 estimate D2E/DX2 ! ! D9 D(7,2,3,20) 113.1095 estimate D2E/DX2 ! ! D10 D(9,2,3,6) 120.0718 estimate D2E/DX2 ! ! D11 D(9,2,3,12) -0.0354 estimate D2E/DX2 ! ! D12 D(9,2,3,20) -126.784 estimate D2E/DX2 ! ! D13 D(21,2,3,6) -113.1798 estimate D2E/DX2 ! ! D14 D(21,2,3,12) 126.713 estimate D2E/DX2 ! ! D15 D(21,2,3,20) -0.0356 estimate D2E/DX2 ! ! D16 D(3,2,7,1) 14.926 estimate D2E/DX2 ! ! D17 D(9,2,7,1) -103.843 estimate D2E/DX2 ! ! D18 D(21,2,7,1) 135.1989 estimate D2E/DX2 ! ! D19 D(3,2,9,8) 61.4087 estimate D2E/DX2 ! ! D20 D(3,2,9,10) -53.7431 estimate D2E/DX2 ! ! D21 D(3,2,9,15) -177.4127 estimate D2E/DX2 ! ! D22 D(7,2,9,8) 177.3261 estimate D2E/DX2 ! ! D23 D(7,2,9,10) 62.1743 estimate D2E/DX2 ! ! D24 D(7,2,9,15) -61.4953 estimate D2E/DX2 ! ! D25 D(21,2,9,8) -66.5792 estimate D2E/DX2 ! ! D26 D(21,2,9,10) 178.2691 estimate D2E/DX2 ! ! D27 D(21,2,9,15) 54.5995 estimate D2E/DX2 ! ! D28 D(2,3,6,1) -14.8679 estimate D2E/DX2 ! ! D29 D(12,3,6,1) 103.8959 estimate D2E/DX2 ! ! D30 D(20,3,6,1) -135.1396 estimate D2E/DX2 ! ! D31 D(2,3,12,11) 53.7929 estimate D2E/DX2 ! ! D32 D(2,3,12,13) -61.3771 estimate D2E/DX2 ! ! D33 D(2,3,12,16) 177.4608 estimate D2E/DX2 ! ! D34 D(6,3,12,11) -62.126 estimate D2E/DX2 ! ! D35 D(6,3,12,13) -177.296 estimate D2E/DX2 ! ! D36 D(6,3,12,16) 61.5419 estimate D2E/DX2 ! ! D37 D(20,3,12,11) -178.2231 estimate D2E/DX2 ! ! D38 D(20,3,12,13) 66.6069 estimate D2E/DX2 ! ! D39 D(20,3,12,16) -54.5552 estimate D2E/DX2 ! ! D40 D(13,8,9,2) -61.4846 estimate D2E/DX2 ! ! D41 D(13,8,9,10) 54.8087 estimate D2E/DX2 ! ! D42 D(13,8,9,15) 178.1723 estimate D2E/DX2 ! ! D43 D(14,8,9,2) 177.4261 estimate D2E/DX2 ! ! D44 D(14,8,9,10) -66.2806 estimate D2E/DX2 ! ! D45 D(14,8,9,15) 57.083 estimate D2E/DX2 ! ! D46 D(23,8,9,2) 61.0485 estimate D2E/DX2 ! ! D47 D(23,8,9,10) 177.3418 estimate D2E/DX2 ! ! D48 D(23,8,9,15) -59.2946 estimate D2E/DX2 ! ! D49 D(9,8,13,12) -0.0823 estimate D2E/DX2 ! ! D50 D(9,8,13,17) 122.1402 estimate D2E/DX2 ! ! D51 D(9,8,13,22) -120.5818 estimate D2E/DX2 ! ! D52 D(14,8,13,12) 120.3798 estimate D2E/DX2 ! ! D53 D(14,8,13,17) -117.3977 estimate D2E/DX2 ! ! D54 D(14,8,13,22) -0.1197 estimate D2E/DX2 ! ! D55 D(23,8,13,12) -122.3381 estimate D2E/DX2 ! ! D56 D(23,8,13,17) -0.1156 estimate D2E/DX2 ! ! D57 D(23,8,13,22) 117.1624 estimate D2E/DX2 ! ! D58 D(2,9,10,11) 56.6943 estimate D2E/DX2 ! ! D59 D(2,9,10,19) -123.3083 estimate D2E/DX2 ! ! D60 D(8,9,10,11) -57.6612 estimate D2E/DX2 ! ! D61 D(8,9,10,19) 122.3362 estimate D2E/DX2 ! ! D62 D(15,9,10,11) 179.2881 estimate D2E/DX2 ! ! D63 D(15,9,10,19) -0.7145 estimate D2E/DX2 ! ! D64 D(9,10,11,12) -0.0175 estimate D2E/DX2 ! ! D65 D(9,10,11,18) 179.9983 estimate D2E/DX2 ! ! D66 D(19,10,11,12) 179.9853 estimate D2E/DX2 ! ! D67 D(19,10,11,18) 0.0011 estimate D2E/DX2 ! ! D68 D(10,11,12,3) -56.6843 estimate D2E/DX2 ! ! D69 D(10,11,12,13) 57.656 estimate D2E/DX2 ! ! D70 D(10,11,12,16) -179.2819 estimate D2E/DX2 ! ! D71 D(18,11,12,3) 123.3011 estimate D2E/DX2 ! ! D72 D(18,11,12,13) -122.3586 estimate D2E/DX2 ! ! D73 D(18,11,12,16) 0.7036 estimate D2E/DX2 ! ! D74 D(3,12,13,8) 61.5983 estimate D2E/DX2 ! ! D75 D(3,12,13,17) -60.9119 estimate D2E/DX2 ! ! D76 D(3,12,13,22) -177.2862 estimate D2E/DX2 ! ! D77 D(11,12,13,8) -54.6894 estimate D2E/DX2 ! ! D78 D(11,12,13,17) -177.1997 estimate D2E/DX2 ! ! D79 D(11,12,13,22) 66.426 estimate D2E/DX2 ! ! D80 D(16,12,13,8) -178.0668 estimate D2E/DX2 ! ! D81 D(16,12,13,17) 59.4229 estimate D2E/DX2 ! ! D82 D(16,12,13,22) -56.9514 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 1.117888 0.031205 -2.222176 2 6 0 0.512598 1.042374 -0.193698 3 6 0 0.973596 -0.422170 0.075111 4 1 0 1.984518 0.183144 -2.879339 5 1 0 0.205577 -0.344510 -2.706327 6 8 0 1.524430 -0.875882 -1.180326 7 8 0 0.843774 1.289207 -1.577444 8 6 0 -1.229517 0.809931 1.559471 9 6 0 -1.014646 1.165236 0.061534 10 6 0 -1.735953 0.115162 -0.757291 11 6 0 -1.339313 -1.145076 -0.525328 12 6 0 -0.244192 -1.281941 0.511618 13 6 0 -0.770938 -0.642593 1.826965 14 1 0 -2.298660 0.926034 1.811045 15 1 0 -1.363874 2.189884 -0.170531 16 1 0 0.060685 -2.335589 0.661951 17 1 0 0.009286 -0.670263 2.605868 18 1 0 -1.723398 -2.033478 -1.000417 19 1 0 -2.497895 0.427322 -1.453334 20 1 0 1.818780 -0.509726 0.783185 21 1 0 1.088619 1.808574 0.358138 22 1 0 -1.612541 -1.244652 2.212893 23 1 0 -0.683376 1.518609 2.204110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.345967 0.000000 3 C 2.346038 1.558739 0.000000 4 H 1.098179 3.180800 3.180746 0.000000 5 H 1.099034 2.886349 2.886569 1.863594 0.000000 6 O 1.439977 2.382634 1.444089 2.054231 2.085764 7 O 1.439926 1.444076 2.382562 2.054167 2.085834 8 C 4.518581 2.482457 2.928328 5.515969 4.646424 9 C 3.324013 1.553291 2.544238 4.313725 3.380729 10 C 3.208948 2.496665 2.885009 4.283645 2.789189 11 C 3.209481 2.885219 2.496532 4.284086 2.790044 12 C 3.324642 2.544139 1.553304 4.314187 3.381751 13 C 4.518541 2.927398 2.482132 5.515767 4.646846 14 H 5.361006 3.454808 3.941926 6.395092 5.319035 15 H 3.876634 2.199651 3.513821 4.751461 3.913642 16 H 3.877832 3.513829 2.199764 4.752461 3.915442 17 H 5.003105 3.320244 2.719591 5.892142 5.325792 18 H 3.718671 3.887330 3.320671 4.710881 3.079559 19 H 3.717784 3.320849 3.887034 4.710111 3.078064 20 H 3.133058 2.251539 1.106061 3.731169 3.847911 21 H 3.133356 1.106068 2.251567 3.731744 3.847919 22 H 5.362172 3.941876 3.454663 6.395957 5.321140 23 H 5.004891 2.721515 3.323375 5.894284 5.326711 6 7 8 9 10 6 O 0.000000 7 O 2.304041 0.000000 8 C 4.234699 3.790577 0.000000 9 C 3.486443 2.480996 1.554421 0.000000 10 C 3.433835 2.950597 2.471146 1.514402 0.000000 11 C 2.950002 3.434902 2.860156 2.405693 1.341391 12 C 2.481045 3.486926 2.538659 2.604775 2.405697 13 C 3.790374 4.234283 1.546504 2.538580 2.860739 14 H 5.177955 4.635584 1.104462 2.183277 2.751454 15 H 4.331387 2.768454 2.217032 1.107122 2.187967 16 H 2.768985 4.332120 3.516313 3.711148 3.353854 17 H 4.083283 4.694251 2.195575 3.300171 3.869572 18 H 3.452649 4.238345 3.857709 3.444103 2.162388 19 H 4.236977 3.453260 3.291226 2.244855 1.078182 20 H 2.018932 3.123998 3.411191 3.369656 3.924242 21 H 3.124597 2.018952 2.795397 2.219365 3.477072 22 H 4.635786 5.178859 2.189744 3.285329 3.268993 23 H 4.697064 4.084724 1.102749 2.196644 3.442016 11 12 13 14 15 11 C 0.000000 12 C 1.514358 0.000000 13 C 2.471603 1.554466 0.000000 14 H 3.266264 3.283977 2.189698 0.000000 15 H 3.353870 3.711144 3.516318 2.529383 0.000000 16 H 2.187910 1.107124 2.217000 4.186300 4.816877 17 H 3.442173 2.196425 1.102816 2.916594 4.215969 18 H 1.078187 2.244796 3.291782 4.122372 4.319115 19 H 2.162393 3.444096 3.858428 3.308259 2.457278 20 H 3.476986 2.219442 2.795312 4.480090 4.280976 21 H 3.924209 3.369159 3.409345 3.789917 2.537639 22 H 2.753620 2.183599 1.104405 2.311735 4.187909 23 H 3.869794 3.301590 2.195610 1.764876 2.559806 16 17 18 19 20 16 H 0.000000 17 H 2.560227 0.000000 18 H 2.457172 4.226800 0.000000 19 H 4.319079 4.895689 2.619258 0.000000 20 H 2.537592 2.573366 4.248539 4.951138 0.000000 21 H 4.280542 3.515947 4.951210 4.248809 2.467451 22 H 2.528883 1.764844 3.310574 4.125600 3.789214 23 H 4.217431 2.330741 4.895709 4.226144 3.520505 21 22 23 21 H 0.000000 22 H 4.478680 0.000000 23 H 2.575201 2.915311 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 2.325447 -0.000227 0.335528 2 6 0 0.427725 -0.779235 -0.802610 3 6 0 0.427841 0.779504 -0.802456 4 1 0 3.388507 -0.000059 0.060029 5 1 0 2.106412 -0.000617 1.412514 6 8 0 1.722712 1.152056 -0.282930 7 8 0 1.722867 -1.151985 -0.283937 8 6 0 -2.040352 -0.773574 -0.535855 9 6 0 -0.723761 -1.302344 0.099138 10 6 0 -0.600555 -0.670407 1.469863 11 6 0 -0.600992 0.670984 1.469635 12 6 0 -0.724185 1.302431 0.098730 13 6 0 -2.040071 0.772929 -0.537224 14 1 0 -2.901315 -1.155469 0.040977 15 1 0 -0.706508 -2.408383 0.144944 16 1 0 -0.707548 2.408494 0.144245 17 1 0 -2.155084 1.164112 -1.561896 18 1 0 -0.523354 1.310085 2.334511 19 1 0 -0.522519 -1.309173 2.334944 20 1 0 0.405284 1.233943 -1.810597 21 1 0 0.404474 -1.233508 -1.810817 22 1 0 -2.902014 1.156263 0.037075 23 1 0 -2.157561 -1.166626 -1.559489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269344 1.1689799 1.0615760 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.394458290316 -0.000428140563 0.634055705936 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.394458290316 -0.000428140563 0.634055705936 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.394458290316 -0.000428140563 0.634055705936 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.394458290316 -0.000428140563 0.634055705936 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.808283215462 -1.472541491325 -1.516712675173 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.808283215462 -1.472541491325 -1.516712675173 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.808283215462 -1.472541491325 -1.516712675173 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.808283215462 -1.472541491325 -1.516712675173 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.808502513161 1.473048332362 -1.516422535305 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.808502513161 1.473048332362 -1.516422535305 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.808502513161 1.473048332362 -1.516422535305 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.808502513161 1.473048332362 -1.516422535305 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.403350507354 -0.000112090847 0.113437880972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.403350507354 -0.000112090847 0.113437880972 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 3.980542299948 -0.001165234775 2.669264342512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 3.980542299948 -0.001165234775 2.669264342512 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.255454170236 2.177070457608 -0.534660181189 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.255454170236 2.177070457608 -0.534660181189 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.255454170236 2.177070457608 -0.534660181189 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.255454170236 2.177070457608 -0.534660181189 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.255746969429 -2.176936027676 -0.536563657060 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.255746969429 -2.176936027676 -0.536563657060 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.255746969429 -2.176936027676 -0.536563657060 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.255746969429 -2.176936027676 -0.536563657060 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -3.855706330374 -1.461842234582 -1.012618375672 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 -3.855706330374 -1.461842234582 -1.012618375672 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 -3.855706330374 -1.461842234582 -1.012618375672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -3.855706330374 -1.461842234582 -1.012618375672 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -1.367709848291 -2.461073961663 0.187343295822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 -1.367709848291 -2.461073961663 0.187343295822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 -1.367709848291 -2.461073961663 0.187343295822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -1.367709848291 -2.461073961663 0.187343295822 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.134884003124 -1.266884876735 2.777639303443 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.134884003124 -1.266884876735 2.777639303443 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.134884003124 -1.266884876735 2.777639303443 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.134884003124 -1.266884876735 2.777639303443 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.135709750342 1.267976760527 2.777207166637 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.135709750342 1.267976760527 2.777207166637 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.135709750342 1.267976760527 2.777207166637 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.135709750342 1.267976760527 2.777207166637 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 140 - 140 -1.368510963610 2.461237429569 0.186573365689 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 141 - 144 -1.368510963610 2.461237429569 0.186573365689 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 145 - 148 -1.368510963610 2.461237429569 0.186573365689 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 149 - 154 -1.368510963610 2.461237429569 0.186573365689 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 155 - 155 -3.855175246239 1.460624895936 -1.015206317747 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 156 - 159 -3.855175246239 1.460624895936 -1.015206317747 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 160 - 163 -3.855175246239 1.460624895936 -1.015206317747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 164 - 169 -3.855175246239 1.460624895936 -1.015206317747 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 -5.482690540162 -2.183520224378 0.077435545905 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 -5.482690540162 -2.183520224378 0.077435545905 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 -1.335106448964 -4.551184842853 0.273903923648 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 -1.335106448964 -4.551184842853 0.273903923648 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.337071540056 4.551393501528 0.272584410966 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.337071540056 4.551393501528 0.272584410966 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -4.072518456527 2.199853656310 -2.951555030644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -4.072518456527 2.199853656310 -2.951555030644 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -0.988995024316 2.475700995159 4.411587115583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -0.988995024316 2.475700995159 4.411587115583 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -0.987417228896 -2.473979296875 4.412404285429 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -0.987417228896 -2.473979296875 4.412404285429 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.765875812736 2.331813572938 -3.421532079418 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.765875812736 2.331813572938 -3.421532079418 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 0.764345024091 -2.330993059273 -3.421948632652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 0.764345024091 -2.330993059273 -3.421948632652 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.484011363804 2.185020158059 0.070062359384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.484011363804 2.185020158059 0.070062359384 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.077199420462 -2.204602855600 -2.947007017466 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.077199420462 -2.204602855600 -2.947007017466 0.1612777588D+00 0.1000000000D+01 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 673.3983255947 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) = -500.580888671 A.U. after 13 cycles NFock= 13 Conv=0.34D-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 -- -19.14339 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18419 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97498 -0.86206 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63567 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52571 -0.49655 -0.49608 -0.47689 Alpha occ. eigenvalues -- -0.46111 -0.43032 -0.42451 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38818 -0.38001 -0.37523 -0.34913 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30442 -0.26335 -0.25403 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01464 0.07641 0.09036 0.11844 0.12090 Alpha virt. eigenvalues -- 0.13806 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19329 0.20297 Alpha virt. eigenvalues -- 0.20976 0.22030 0.22513 0.23269 0.23915 Alpha virt. eigenvalues -- 0.25363 0.28704 0.30580 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50694 0.52660 0.53344 Alpha virt. eigenvalues -- 0.53516 0.56053 0.56512 0.58067 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70675 0.73101 0.74874 Alpha virt. eigenvalues -- 0.79250 0.80415 0.81912 0.82140 0.84074 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85277 0.85969 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89103 0.90077 0.91516 0.93342 Alpha virt. eigenvalues -- 0.94735 0.95283 0.97229 0.98342 1.01661 Alpha virt. eigenvalues -- 1.06266 1.10887 1.11575 1.14435 1.17301 Alpha virt. eigenvalues -- 1.19064 1.21366 1.26271 1.28297 1.30352 Alpha virt. eigenvalues -- 1.39413 1.39426 1.47797 1.48993 1.50922 Alpha virt. eigenvalues -- 1.58534 1.62196 1.64343 1.68470 1.70452 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74900 1.75298 1.76024 Alpha virt. eigenvalues -- 1.80415 1.82724 1.83032 1.86335 1.86746 Alpha virt. eigenvalues -- 1.92176 1.95436 1.96245 1.96579 1.98464 Alpha virt. eigenvalues -- 2.02642 2.03327 2.05958 2.06123 2.10107 Alpha virt. eigenvalues -- 2.10349 2.13524 2.20951 2.21995 2.22740 Alpha virt. eigenvalues -- 2.24044 2.27070 2.29013 2.30059 2.36055 Alpha virt. eigenvalues -- 2.39372 2.40472 2.43586 2.43883 2.46792 Alpha virt. eigenvalues -- 2.47786 2.54225 2.59413 2.61430 2.65744 Alpha virt. eigenvalues -- 2.66302 2.69371 2.69575 2.70087 2.74810 Alpha virt. eigenvalues -- 2.77571 2.84216 2.86882 2.89207 2.92715 Alpha virt. eigenvalues -- 2.97415 3.13473 4.00056 4.17362 4.18047 Alpha virt. eigenvalues -- 4.26865 4.30015 4.42951 4.43202 4.56434 Alpha virt. eigenvalues -- 4.56629 4.71904 4.98233 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14337 -10.27060 -10.23983 -10.23965 1 1 C 1S 0.00002 0.00002 0.99307 0.00008 0.00000 2 2S 0.00021 0.00026 0.04861 -0.00070 -0.00001 3 2PX -0.00011 -0.00013 -0.00070 0.00006 0.00000 4 2PY -0.00032 0.00026 0.00000 0.00000 -0.00018 5 2PZ -0.00014 -0.00017 -0.00055 -0.00008 0.00000 6 3S -0.00186 -0.00228 -0.01442 0.00287 0.00006 7 3PX 0.00036 0.00044 0.00115 -0.00176 -0.00003 8 3PY 0.00086 -0.00070 0.00000 0.00000 -0.00002 9 3PZ 0.00050 0.00061 0.00023 -0.00023 -0.00001 10 4XX 0.00008 0.00009 -0.00870 0.00004 0.00000 11 4YY 0.00026 0.00032 -0.00876 -0.00007 0.00000 12 4ZZ 0.00008 0.00010 -0.00873 -0.00012 0.00000 13 4XY 0.00011 -0.00009 0.00000 0.00000 0.00001 14 4XZ 0.00006 0.00007 -0.00003 0.00019 0.00000 15 4YZ 0.00014 -0.00012 0.00000 0.00000 -0.00002 16 2 C 1S 0.00000 -0.00001 -0.00021 0.71663 -0.68790 17 2S 0.00015 0.00005 -0.00042 0.03581 -0.03571 18 2PX 0.00031 0.00000 -0.00001 0.00038 -0.00024 19 2PY -0.00013 -0.00002 -0.00015 0.00010 0.00003 20 2PZ 0.00012 -0.00001 -0.00003 0.00040 -0.00045 21 3S -0.00190 0.00011 0.00127 -0.01117 0.02534 22 3PX -0.00148 0.00028 0.00063 0.00022 0.00001 23 3PY 0.00045 0.00012 0.00049 0.00062 0.00486 24 3PZ -0.00034 0.00021 0.00088 -0.00169 0.00466 25 4XX 0.00024 -0.00002 0.00008 -0.00625 0.00572 26 4YY 0.00008 -0.00005 -0.00008 -0.00651 0.00564 27 4ZZ 0.00005 -0.00001 -0.00008 -0.00619 0.00556 28 4XY -0.00010 -0.00002 0.00004 -0.00005 -0.00001 29 4XZ 0.00008 0.00000 0.00013 0.00006 -0.00004 30 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00001 31 3 C 1S -0.00001 0.00000 -0.00021 0.68754 0.71698 32 2S 0.00002 0.00016 -0.00042 0.03430 0.03716 33 2PX -0.00006 0.00031 -0.00001 0.00036 0.00026 34 2PY -0.00001 0.00013 0.00015 -0.00010 0.00003 35 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 36 3S 0.00049 -0.00184 0.00126 -0.01010 -0.02578 37 3PX 0.00057 -0.00139 0.00063 0.00022 0.00000 38 3PY -0.00003 -0.00047 -0.00049 -0.00082 0.00483 39 3PZ 0.00027 -0.00029 0.00088 -0.00149 -0.00473 40 4XX -0.00007 0.00023 0.00008 -0.00601 -0.00598 41 4YY -0.00007 0.00007 -0.00008 -0.00627 -0.00590 42 4ZZ -0.00002 0.00005 -0.00008 -0.00595 -0.00581 43 4XY 0.00000 0.00010 -0.00004 0.00005 -0.00001 44 4XZ -0.00001 0.00008 0.00013 0.00006 0.00004 45 4YZ 0.00001 0.00005 -0.00001 -0.00012 0.00001 46 4 H 1S 0.00011 0.00014 -0.00020 0.00000 0.00000 47 2S 0.00007 0.00009 0.00232 0.00038 0.00001 48 5 H 1S 0.00010 0.00012 -0.00003 -0.00020 0.00000 49 2S -0.00003 -0.00003 0.00288 -0.00057 -0.00001 50 6 O 1S -0.09985 0.98768 -0.00010 -0.00006 -0.00019 51 2S -0.00254 0.02558 -0.00015 -0.00010 -0.00066 52 2PX 0.00004 -0.00034 -0.00009 0.00008 0.00006 53 2PY 0.00010 -0.00078 0.00002 0.00000 0.00002 54 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 55 3S -0.00134 0.01306 0.00201 0.00111 0.00551 56 3PX 0.00016 -0.00037 0.00064 -0.00057 -0.00152 57 3PY -0.00009 -0.00044 -0.00003 0.00035 -0.00063 58 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 59 4XX 0.00084 -0.00818 -0.00025 -0.00035 -0.00056 60 4YY 0.00078 -0.00823 -0.00052 -0.00003 -0.00049 61 4ZZ 0.00083 -0.00816 -0.00010 -0.00016 -0.00041 62 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 63 4XZ -0.00002 -0.00003 -0.00016 -0.00019 -0.00027 64 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 65 7 O 1S 0.98768 0.09985 -0.00010 -0.00007 0.00018 66 2S 0.02557 0.00263 -0.00015 -0.00013 0.00066 67 2PX -0.00034 -0.00003 -0.00009 0.00008 -0.00005 68 2PY 0.00078 0.00006 -0.00002 0.00000 0.00002 69 2PZ 0.00011 0.00002 -0.00005 0.00006 0.00001 70 3S 0.01306 0.00130 0.00201 0.00134 -0.00545 71 3PX -0.00040 0.00009 0.00064 -0.00063 0.00150 72 3PY 0.00042 0.00018 0.00003 -0.00033 -0.00064 73 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 74 4XX -0.00818 -0.00081 -0.00025 -0.00037 0.00055 75 4YY -0.00822 -0.00088 -0.00052 -0.00005 0.00048 76 4ZZ -0.00816 -0.00082 -0.00010 -0.00018 0.00040 77 4XY 0.00000 0.00001 -0.00015 0.00008 -0.00009 78 4XZ -0.00003 -0.00003 -0.00016 -0.00020 0.00026 79 4YZ -0.00003 0.00000 -0.00023 0.00000 -0.00009 80 8 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 81 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 82 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 83 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 84 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 85 3S -0.00081 0.00005 0.00020 0.00045 -0.00042 86 3PX -0.00050 0.00008 0.00024 0.00042 -0.00082 87 3PY -0.00002 0.00011 0.00011 -0.00010 0.00040 88 3PZ 0.00010 -0.00006 -0.00002 -0.00041 0.00079 89 4XX 0.00002 0.00000 0.00003 0.00001 0.00000 90 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 91 4ZZ 0.00006 0.00001 -0.00001 -0.00005 0.00008 92 4XY 0.00001 0.00001 0.00001 -0.00002 -0.00003 93 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 94 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 95 9 C 1S 0.00002 0.00000 0.00005 0.00137 -0.00130 96 2S 0.00009 0.00001 0.00020 -0.00025 0.00046 97 2PX 0.00007 0.00001 -0.00003 -0.00007 -0.00021 98 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 99 2PZ 0.00002 0.00000 0.00000 -0.00002 0.00030 100 3S 0.00008 -0.00012 -0.00135 0.00357 -0.00600 101 3PX -0.00038 -0.00012 -0.00021 0.00187 -0.00272 102 3PY -0.00012 -0.00011 -0.00075 0.00052 -0.00162 103 3PZ -0.00022 -0.00014 -0.00046 -0.00055 0.00018 104 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 105 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00020 106 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 107 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 108 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 109 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 110 10 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00020 111 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 112 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 113 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 114 2PZ -0.00002 0.00002 0.00002 0.00017 -0.00024 115 3S 0.00002 0.00029 0.00100 0.00002 -0.00293 116 3PX -0.00001 0.00004 0.00004 -0.00002 -0.00005 117 3PY -0.00001 0.00010 -0.00010 0.00048 -0.00225 118 3PZ -0.00009 -0.00018 -0.00053 -0.00041 0.00101 119 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 120 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 121 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 122 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00008 123 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 124 4YZ 0.00000 0.00000 0.00003 0.00003 0.00008 125 11 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 126 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 127 2PX -0.00001 0.00004 -0.00006 -0.00001 0.00004 128 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 129 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00025 130 3S 0.00028 0.00008 0.00100 -0.00011 0.00293 131 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 132 3PY -0.00009 -0.00001 0.00010 -0.00039 -0.00227 133 3PZ -0.00015 -0.00012 -0.00053 -0.00037 -0.00103 134 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 135 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 136 4ZZ -0.00002 0.00002 -0.00002 -0.00008 -0.00015 137 4XY -0.00001 0.00002 0.00001 -0.00006 -0.00009 138 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 139 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00007 140 12 C 1S 0.00000 0.00002 0.00005 0.00131 0.00135 141 2S 0.00000 0.00009 0.00020 -0.00023 -0.00047 142 2PX -0.00001 0.00007 -0.00003 -0.00007 0.00021 143 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 144 2PZ -0.00001 0.00002 0.00000 0.00000 -0.00030 145 3S -0.00013 0.00006 -0.00135 0.00330 0.00614 146 3PX -0.00004 -0.00039 -0.00021 0.00175 0.00280 147 3PY 0.00008 0.00014 0.00074 -0.00045 -0.00163 148 3PZ -0.00009 -0.00024 -0.00046 -0.00054 -0.00021 149 4XX -0.00002 0.00001 0.00001 -0.00021 -0.00013 150 4YY -0.00001 0.00003 0.00002 -0.00012 -0.00021 151 4ZZ 0.00000 0.00003 0.00004 -0.00024 -0.00026 152 4XY 0.00000 0.00003 0.00003 -0.00001 -0.00008 153 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00007 154 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 155 13 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 156 2S -0.00002 0.00014 -0.00005 -0.00016 -0.00019 157 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 158 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 159 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 160 3S 0.00021 -0.00079 0.00020 0.00045 0.00043 161 3PX 0.00017 -0.00047 0.00024 0.00039 0.00084 162 3PY -0.00011 -0.00001 -0.00011 0.00008 0.00040 163 3PZ -0.00008 0.00009 -0.00002 -0.00038 -0.00081 164 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 165 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 166 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 167 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 168 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00006 169 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 170 14 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 171 2S -0.00014 0.00004 0.00009 0.00042 -0.00058 172 15 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 173 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 174 16 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 175 2S -0.00001 -0.00006 -0.00021 0.00004 0.00002 176 17 H 1S -0.00002 0.00007 -0.00003 -0.00005 -0.00010 177 2S -0.00001 0.00005 0.00000 -0.00035 -0.00050 178 18 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 179 2S 0.00005 0.00007 0.00000 0.00026 0.00062 180 19 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 181 2S 0.00006 0.00006 0.00000 0.00028 -0.00061 182 20 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 183 2S 0.00007 0.00008 0.00024 0.00148 0.00101 184 21 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 185 2S 0.00006 0.00008 0.00024 0.00152 -0.00094 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4YZ 0.00004 0.00081 -0.00062 -0.00024 -0.00300 95 9 C 1S 0.00369 0.00121 -0.04986 -0.00363 -0.02358 96 2S -0.00872 -0.00250 0.09953 0.00625 0.04929 97 2PX -0.02171 -0.07628 0.03667 -0.11095 0.05202 98 2PY 0.00811 -0.00444 0.00440 0.00012 -0.00247 99 2PZ 0.08064 -0.03594 -0.03686 0.04084 0.13581 100 3S -0.00219 -0.00377 0.09692 0.00895 0.05292 101 3PX -0.00307 -0.01239 0.00240 -0.03041 0.01483 102 3PY 0.00904 -0.00365 0.00393 0.00253 -0.00239 103 3PZ 0.01745 -0.00460 -0.00880 0.01715 0.04211 104 4XX -0.00479 0.00434 -0.00492 0.00015 -0.00882 105 4YY 0.00094 -0.00061 0.00175 0.00001 0.00166 106 4ZZ 0.00353 -0.00358 -0.00331 -0.00074 0.00552 107 4XY -0.00141 -0.00599 0.00327 -0.00371 0.00182 108 4XZ 0.00367 0.00538 -0.00258 0.00824 -0.00090 109 4YZ 0.00760 -0.00358 -0.00356 0.00147 0.00492 110 10 C 1S -0.10634 0.06235 0.04029 -0.01696 -0.08825 111 2S 0.20470 -0.12110 -0.07951 0.03373 0.17941 112 2PX -0.00350 -0.01510 0.00894 -0.01363 0.00560 113 2PY 0.07234 -0.04104 -0.04735 -0.02307 -0.12062 114 2PZ 0.00779 -0.00309 -0.05528 -0.00015 -0.00081 115 3S 0.15508 -0.09254 -0.07392 0.02801 0.15389 116 3PX 0.00064 -0.00377 0.00534 -0.00381 0.00370 117 3PY 0.00593 -0.00248 -0.00563 -0.00705 -0.04468 118 3PZ 0.00325 -0.00058 -0.01278 0.00457 0.00954 119 4XX -0.01047 0.00674 0.00333 -0.00101 -0.00738 120 4YY 0.00520 -0.00321 -0.00282 -0.00146 -0.00579 121 4ZZ -0.00401 0.00143 0.00448 0.00049 0.00609 122 4XY -0.00020 -0.00021 0.00070 0.00116 -0.00067 123 4XZ 0.00138 0.00152 -0.00119 0.00228 0.00057 124 4YZ -0.00327 0.00175 0.00238 -0.00076 -0.00356 125 11 C 1S -0.10947 0.06231 0.04033 0.01706 0.08733 126 2S 0.21077 -0.12103 -0.07959 -0.03393 -0.17754 127 2PX -0.00378 -0.01513 0.00890 0.01361 -0.00526 128 2PY -0.06842 0.04108 0.04728 -0.02291 -0.12313 129 2PZ 0.00481 -0.00314 -0.05528 0.00000 0.00295 130 3S 0.15919 -0.09249 -0.07399 -0.02818 -0.15222 131 3PX 0.00055 -0.00377 0.00531 0.00379 -0.00359 132 3PY -0.00484 0.00248 0.00561 -0.00702 -0.04520 133 3PZ 0.00288 -0.00058 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3PY 0.57325 73 3PZ 0.63216 74 4XX 0.00533 75 4YY -0.00318 76 4ZZ -0.01072 77 4XY 0.00715 78 4XZ 0.00326 79 4YZ 0.00529 80 8 C 1S 1.99223 81 2S 0.67955 82 2PX 0.69432 83 2PY 0.68503 84 2PZ 0.71120 85 3S 0.59786 86 3PX 0.29522 87 3PY 0.27087 88 3PZ 0.32299 89 4XX 0.00114 90 4YY -0.00241 91 4ZZ 0.00518 92 4XY 0.00705 93 4XZ 0.00732 94 4YZ 0.00694 95 9 C 1S 1.99290 96 2S 0.68082 97 2PX 0.68404 98 2PY 0.71667 99 2PZ 0.69125 100 3S 0.59234 101 3PX 0.22884 102 3PY 0.29886 103 3PZ 0.23430 104 4XX -0.00588 105 4YY 0.01072 106 4ZZ -0.00383 107 4XY 0.00558 108 4XZ 0.01063 109 4YZ 0.00660 110 10 C 1S 1.99212 111 2S 0.70564 112 2PX 0.57334 113 2PY 0.76829 114 2PZ 0.71967 115 3S 0.52830 116 3PX 0.42021 117 3PY 0.19152 118 3PZ 0.20708 119 4XX -0.02409 120 4YY 0.00405 121 4ZZ 0.00629 122 4XY 0.00568 123 4XZ 0.00255 124 4YZ 0.01465 125 11 C 1S 1.99212 126 2S 0.70565 127 2PX 0.57333 128 2PY 0.76830 129 2PZ 0.71968 130 3S 0.52820 131 3PX 0.42021 132 3PY 0.19149 133 3PZ 0.20705 134 4XX -0.02409 135 4YY 0.00406 136 4ZZ 0.00629 137 4XY 0.00568 138 4XZ 0.00255 139 4YZ 0.01465 140 12 C 1S 1.99290 141 2S 0.68082 142 2PX 0.68402 143 2PY 0.71667 144 2PZ 0.69126 145 3S 0.59237 146 3PX 0.22892 147 3PY 0.29885 148 3PZ 0.23424 149 4XX -0.00588 150 4YY 0.01072 151 4ZZ -0.00382 152 4XY 0.00558 153 4XZ 0.01063 154 4YZ 0.00660 155 13 C 1S 1.99223 156 2S 0.67954 157 2PX 0.69438 158 2PY 0.68503 159 2PZ 0.71113 160 3S 0.59788 161 3PX 0.29530 162 3PY 0.27088 163 3PZ 0.32294 164 4XX 0.00116 165 4YY -0.00241 166 4ZZ 0.00519 167 4XY 0.00707 168 4XZ 0.00729 169 4YZ 0.00692 170 14 H 1S 0.52800 171 2S 0.32798 172 15 H 1S 0.52996 173 2S 0.33852 174 16 H 1S 0.52996 175 2S 0.33853 176 17 H 1S 0.52931 177 2S 0.33570 178 18 H 1S 0.53336 179 2S 0.33320 180 19 H 1S 0.53336 181 2S 0.33320 182 20 H 1S 0.53440 183 2S 0.32832 184 21 H 1S 0.53439 185 2S 0.32832 186 22 H 1S 0.52801 187 2S 0.32796 188 23 H 1S 0.52932 189 2S 0.33567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665023 -0.054741 -0.054756 0.363690 0.353327 0.254586 2 C -0.054741 4.900749 0.324433 0.003507 0.000760 -0.036109 3 C -0.054756 0.324433 4.900716 0.003500 0.000775 0.239148 4 H 0.363690 0.003507 0.003500 0.608165 -0.058030 -0.033368 5 H 0.353327 0.000760 0.000775 -0.058030 0.656793 -0.049113 6 O 0.254586 -0.036109 0.239148 -0.033368 -0.049113 8.276401 7 O 0.254614 0.239164 -0.036136 -0.033371 -0.049095 -0.048576 8 C -0.000067 -0.036211 -0.015252 0.000013 -0.000110 0.000217 9 C -0.000449 0.340576 -0.047072 -0.000392 0.002881 0.000020 10 C -0.000449 -0.026544 -0.027340 0.000435 0.002001 -0.001084 11 C -0.000456 -0.027357 -0.026565 0.000436 0.001977 0.005854 12 C -0.000435 -0.047092 0.340605 -0.000393 0.002880 -0.050811 13 C -0.000067 -0.015266 -0.036237 0.000013 -0.000109 0.002983 14 H 0.000002 0.003858 0.000212 0.000000 0.000002 0.000001 15 H -0.000358 -0.035653 0.005010 -0.000002 0.000106 -0.000059 16 H -0.000357 0.005010 -0.035635 -0.000002 0.000105 0.000562 17 H -0.000004 0.001412 -0.004658 0.000000 -0.000003 0.000057 18 H -0.000156 0.000099 0.002318 -0.000003 0.000417 0.000197 19 H -0.000158 0.002320 0.000099 -0.000003 0.000420 -0.000030 20 H 0.006334 -0.032260 0.365947 0.000139 -0.000474 -0.042977 21 H 0.006337 0.365951 -0.032247 0.000138 -0.000474 0.002223 22 H 0.000002 0.000212 0.003854 0.000000 0.000002 -0.000063 23 H -0.000004 -0.004643 0.001403 0.000000 -0.000003 0.000001 7 8 9 10 11 12 1 C 0.254614 -0.000067 -0.000449 -0.000449 -0.000456 -0.000435 2 C 0.239164 -0.036211 0.340576 -0.026544 -0.027357 -0.047092 3 C -0.036136 -0.015252 -0.047072 -0.027340 -0.026565 0.340605 4 H -0.033371 0.000013 -0.000392 0.000435 0.000436 -0.000393 5 H -0.049095 -0.000110 0.002881 0.002001 0.001977 0.002880 6 O -0.048576 0.000217 0.000020 -0.001084 0.005854 -0.050811 7 O 8.276280 0.002985 -0.050794 0.005836 -0.001080 0.000034 8 C 0.002985 5.119560 0.324303 -0.031799 -0.031478 -0.043315 9 C -0.050794 0.324303 5.078313 0.358594 -0.042543 0.006079 10 C 0.005836 -0.031799 0.358594 4.947728 0.660045 -0.042489 11 C -0.001080 -0.031478 -0.042543 0.660045 4.947573 0.358600 12 C 0.000034 -0.043315 0.006079 -0.042489 0.358600 5.078273 13 C 0.000216 0.350662 -0.043291 -0.031506 -0.031766 0.324317 14 H -0.000063 0.365774 -0.025647 -0.004835 0.002191 0.001573 15 H 0.000565 -0.035475 0.369027 -0.036213 0.005950 0.000119 16 H -0.000059 0.005142 0.000119 0.005950 -0.036213 0.369027 17 H 0.000001 -0.033269 0.001151 0.000989 0.005331 -0.035496 18 H -0.000030 -0.000074 0.005174 -0.046767 0.369105 -0.044145 19 H 0.000197 0.003127 -0.044146 0.369103 -0.046762 0.005172 20 H 0.002221 0.000282 0.002814 0.000678 0.005472 -0.057024 21 H -0.042966 0.000333 -0.057031 0.005469 0.000678 0.002810 22 H 0.000001 -0.031499 0.001596 0.002180 -0.004823 -0.025589 23 H 0.000057 0.360628 -0.035430 0.005335 0.000990 0.001175 13 14 15 16 17 18 1 C -0.000067 0.000002 -0.000358 -0.000357 -0.000004 -0.000156 2 C -0.015266 0.003858 -0.035653 0.005010 0.001412 0.000099 3 C -0.036237 0.000212 0.005010 -0.035635 -0.004658 0.002318 4 H 0.000013 0.000000 -0.000002 -0.000002 0.000000 -0.000003 5 H -0.000109 0.000002 0.000106 0.000105 -0.000003 0.000417 6 O 0.002983 0.000001 -0.000059 0.000562 0.000057 0.000197 7 O 0.000216 -0.000063 0.000565 -0.000059 0.000001 -0.000030 8 C 0.350662 0.365774 -0.035475 0.005142 -0.033269 -0.000074 9 C -0.043291 -0.025647 0.369027 0.000119 0.001151 0.005174 10 C -0.031506 -0.004835 -0.036213 0.005950 0.000989 -0.046767 11 C -0.031766 0.002191 0.005950 -0.036213 0.005331 0.369105 12 C 0.324317 0.001573 0.000119 0.369027 -0.035496 -0.044145 13 C 5.119606 -0.031507 0.005144 -0.035487 0.360648 0.003131 14 H -0.031507 0.590362 -0.002441 -0.000131 0.004496 -0.000019 15 H 0.005144 -0.002441 0.604990 0.000002 -0.000146 -0.000128 16 H -0.035487 -0.000131 0.000002 0.605006 -0.001903 -0.005899 17 H 0.360648 0.004496 -0.000146 -0.001903 0.608115 -0.000189 18 H 0.003131 -0.000019 -0.000128 -0.005899 -0.000189 0.589129 19 H -0.000074 0.000599 -0.005897 -0.000128 0.000019 -0.006058 20 H 0.000317 0.000020 -0.000145 -0.003873 0.005113 -0.000168 21 H 0.000280 -0.000217 -0.003870 -0.000145 -0.000352 0.000017 22 H 0.365781 -0.010914 -0.000131 -0.002454 -0.037344 0.000593 23 H -0.033266 -0.037335 -0.001918 -0.000145 -0.008951 0.000019 19 20 21 22 23 1 C -0.000158 0.006334 0.006337 0.000002 -0.000004 2 C 0.002320 -0.032260 0.365951 0.000212 -0.004643 3 C 0.000099 0.365947 -0.032247 0.003854 0.001403 4 H -0.000003 0.000139 0.000138 0.000000 0.000000 5 H 0.000420 -0.000474 -0.000474 0.000002 -0.000003 6 O -0.000030 -0.042977 0.002223 -0.000063 0.000001 7 O 0.000197 0.002221 -0.042966 0.000001 0.000057 8 C 0.003127 0.000282 0.000333 -0.031499 0.360628 9 C -0.044146 0.002814 -0.057031 0.001596 -0.035430 10 C 0.369103 0.000678 0.005469 0.002180 0.005335 11 C -0.046762 0.005472 0.000678 -0.004823 0.000990 12 C 0.005172 -0.057024 0.002810 -0.025589 0.001175 13 C -0.000074 0.000317 0.000280 0.365781 -0.033266 14 H 0.000599 0.000020 -0.000217 -0.010914 -0.037335 15 H -0.005897 -0.000145 -0.003870 -0.000131 -0.001918 16 H -0.000128 -0.003873 -0.000145 -0.002454 -0.000145 17 H 0.000019 0.005113 -0.000352 -0.037344 -0.008951 18 H -0.006058 -0.000168 0.000017 0.000593 0.000019 19 H 0.589122 0.000017 -0.000168 -0.000019 -0.000189 20 H 0.000017 0.615763 -0.004910 -0.000217 -0.000349 21 H -0.000168 -0.004910 0.615745 0.000020 0.005092 22 H -0.000019 -0.000217 0.000020 0.590295 0.004486 23 H -0.000189 -0.000349 0.005092 0.004486 0.608047 Mulliken charges: 1 1 C 0.208540 2 C 0.127825 3 C 0.127879 4 H 0.145528 5 H 0.134966 6 O -0.520059 7 O -0.519998 8 C -0.274477 9 C -0.143850 10 C -0.115317 11 C -0.115159 12 C -0.143875 13 C -0.274520 14 H 0.144020 15 H 0.131523 16 H 0.131510 17 H 0.134983 18 H 0.133439 19 H 0.133437 20 H 0.137281 21 H 0.137289 22 H 0.144033 23 H 0.135002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.489034 2 C 0.265114 3 C 0.265161 6 O -0.520059 7 O -0.519998 8 C 0.004545 9 C -0.012326 10 C 0.018120 11 C 0.018280 12 C -0.012365 13 C 0.004495 Electronic spatial extent (au): = 1341.5597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7076 Y= -0.0005 Z= 0.1981 Tot= 1.7191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1536 YY= -66.7130 ZZ= -61.9968 XY= -0.0016 XZ= 2.0740 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1991 YY= -1.7585 ZZ= 2.9577 XY= -0.0016 XZ= 2.0740 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7875 YYY= 0.0021 ZZZ= -1.9865 XYY= -6.9867 XXY= 0.0027 XXZ= 3.6084 XZZ= 5.4061 YZZ= -0.0017 YYZ= 1.8683 XYZ= -0.0080 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7811 YYYY= -449.8630 ZZZZ= -349.8906 XXXY= -0.0155 XXXZ= 5.3660 YYYX= -0.0097 YYYZ= 0.0063 ZZZX= -2.1497 ZZZY= 0.0054 XXYY= -251.4165 XXZZ= -221.3339 YYZZ= -127.8367 XXYZ= -0.0041 YYXZ= -1.2568 ZZXY= 0.0084 N-N= 6.733983255947D+02 E-N=-2.512015133486D+03 KE= 4.958019601056D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143386 29.026930 2 O -19.143366 29.026897 3 O -10.270598 15.889597 4 O -10.239832 15.887622 5 O -10.239652 15.895890 6 O -10.194634 15.894939 7 O -10.194606 15.886124 8 O -10.189202 15.882905 9 O -10.189011 15.889556 10 O -10.184187 15.875340 11 O -10.183352 15.888555 12 O -1.062228 2.255727 13 O -0.974977 2.721658 14 O -0.862056 1.367241 15 O -0.749322 1.503057 16 O -0.749010 1.587907 17 O -0.740849 1.500527 18 O -0.635666 1.702829 19 O -0.608688 1.633281 20 O -0.593041 1.371591 21 O -0.591985 1.504993 22 O -0.525707 0.966518 23 O -0.496549 1.162583 24 O -0.496077 1.535453 25 O -0.476894 1.404484 26 O -0.461106 1.153847 27 O -0.430324 1.516244 28 O -0.424506 1.176256 29 O -0.412464 1.269316 30 O -0.399812 1.305209 31 O -0.388183 1.491345 32 O -0.380013 1.268955 33 O -0.375235 1.496229 34 O -0.349134 1.575648 35 O -0.341711 1.545781 36 O -0.317010 2.237031 37 O -0.306484 1.454370 38 O -0.304418 1.567417 39 O -0.263354 1.625887 40 O -0.254033 2.189832 41 O -0.232300 1.765408 42 V 0.014640 1.386274 43 V 0.076408 0.914650 44 V 0.090359 1.350510 45 V 0.118439 0.915353 46 V 0.120898 1.818364 47 V 0.138062 1.112040 48 V 0.138630 1.073080 49 V 0.140880 1.174126 50 V 0.159242 1.440230 51 V 0.160333 1.268339 52 V 0.164329 1.640092 53 V 0.181103 1.309688 54 V 0.183483 1.195819 55 V 0.193292 1.293681 56 V 0.202973 1.864695 57 V 0.209758 1.605339 58 V 0.220301 1.615592 59 V 0.225130 1.275703 60 V 0.232694 2.131222 61 V 0.239149 1.404725 62 V 0.253627 1.723310 63 V 0.287044 2.019084 64 V 0.305798 2.089670 65 V 0.343183 1.933163 66 V 0.407995 2.414851 67 V 0.412369 1.913584 68 V 0.482754 1.607593 69 V 0.506942 2.122315 70 V 0.526596 1.946750 71 V 0.533437 1.863534 72 V 0.535163 2.535493 73 V 0.560529 2.156267 74 V 0.565122 2.151906 75 V 0.580665 1.930925 76 V 0.598600 2.466400 77 V 0.604599 2.212030 78 V 0.615491 2.524736 79 V 0.636349 2.137772 80 V 0.642310 2.751936 81 V 0.655598 2.567186 82 V 0.685614 2.595719 83 V 0.686640 2.198369 84 V 0.706747 2.310168 85 V 0.731012 2.093264 86 V 0.748740 2.239177 87 V 0.792498 2.422651 88 V 0.804148 2.459069 89 V 0.819122 2.390487 90 V 0.821402 2.792931 91 V 0.840744 2.597114 92 V 0.842274 2.616843 93 V 0.850298 2.701992 94 V 0.852768 2.619034 95 V 0.859692 2.396375 96 V 0.867697 2.727286 97 V 0.885380 2.435785 98 V 0.891030 2.855336 99 V 0.900765 2.620557 100 V 0.915158 2.574236 101 V 0.933417 2.637349 102 V 0.947346 2.710250 103 V 0.952825 2.742713 104 V 0.972292 2.646007 105 V 0.983416 2.472935 106 V 1.016607 2.588782 107 V 1.062655 2.431141 108 V 1.108869 2.953742 109 V 1.115750 2.582099 110 V 1.144355 2.618008 111 V 1.173013 2.460878 112 V 1.190643 2.700031 113 V 1.213658 2.298677 114 V 1.262714 2.375876 115 V 1.282966 2.653050 116 V 1.303515 2.449180 117 V 1.394125 2.913551 118 V 1.394259 2.928063 119 V 1.477975 2.625261 120 V 1.489926 2.640448 121 V 1.509220 2.693426 122 V 1.585335 2.838547 123 V 1.621962 2.816932 124 V 1.643428 2.805831 125 V 1.684702 2.915452 126 V 1.704522 2.920850 127 V 1.708140 3.022931 128 V 1.710694 3.001233 129 V 1.748997 3.081525 130 V 1.752976 3.012765 131 V 1.760244 3.011878 132 V 1.804148 3.120081 133 V 1.827238 3.128807 134 V 1.830319 3.007502 135 V 1.863351 3.133922 136 V 1.867461 3.528612 137 V 1.921758 3.402991 138 V 1.954365 3.383168 139 V 1.962448 3.271254 140 V 1.965785 3.688761 141 V 1.984641 3.644787 142 V 2.026422 3.627214 143 V 2.033273 3.577290 144 V 2.059582 3.696993 145 V 2.061230 3.435737 146 V 2.101069 3.471515 147 V 2.103491 3.448430 148 V 2.135239 3.676447 149 V 2.209510 3.850578 150 V 2.219953 3.608501 151 V 2.227398 3.693847 152 V 2.240443 3.929317 153 V 2.270696 3.666014 154 V 2.290130 3.603478 155 V 2.300590 3.686039 156 V 2.360555 3.795142 157 V 2.393720 3.832737 158 V 2.404718 3.766901 159 V 2.435861 3.868920 160 V 2.438831 3.878492 161 V 2.467924 3.905458 162 V 2.477856 3.933144 163 V 2.542252 4.019878 164 V 2.594126 4.087655 165 V 2.614298 4.249688 166 V 2.657442 4.208853 167 V 2.663022 4.129098 168 V 2.693711 4.168792 169 V 2.695754 4.199877 170 V 2.700870 4.188626 171 V 2.748101 4.371810 172 V 2.775713 4.305591 173 V 2.842165 4.448584 174 V 2.868817 4.656305 175 V 2.892070 4.605637 176 V 2.927154 4.640426 177 V 2.974155 4.520272 178 V 3.134731 5.056567 179 V 4.000561 10.710950 180 V 4.173620 10.585925 181 V 4.180469 10.210038 182 V 4.268646 10.215719 183 V 4.300154 10.339616 184 V 4.429513 10.541536 185 V 4.432022 10.745439 186 V 4.564336 10.571684 187 V 4.566293 10.657299 188 V 4.719044 11.136381 189 V 4.982327 11.915006 Total kinetic energy from orbitals= 4.958019601056D+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 0.004037934 0.006702662 0.029724228 2 6 0.003925611 0.005417745 -0.013772318 3 6 0.007643831 -0.006437495 -0.011605155 4 1 -0.006859912 -0.002854819 -0.003813992 5 1 0.005927004 0.000939849 -0.005074421 6 8 -0.006162841 0.009592571 -0.006964461 7 8 0.000946677 -0.013004580 -0.002818918 8 6 -0.007473330 0.007620881 0.005758032 9 6 0.001965970 0.002836182 0.003206488 10 6 0.006077768 -0.000525037 0.004292287 11 6 0.004266317 0.005164711 0.003236733 12 6 0.002892126 -0.000036831 0.003769665 13 6 -0.002440047 -0.008093095 0.008669469 14 1 0.005801280 0.000136488 -0.001833646 15 1 0.003657656 -0.007761803 0.002145050 16 1 -0.001504193 0.008673099 -0.000883351 17 1 -0.001329525 -0.000111791 -0.003217232 18 1 -0.004992497 -0.002306286 -0.004889042 19 1 -0.004905895 -0.002594719 -0.004835765 20 1 -0.009479302 0.003088617 0.001115123 21 1 -0.006212599 -0.007276250 0.002996775 22 1 0.005009729 0.002510158 -0.002292287 23 1 -0.000791760 -0.001680259 -0.002913262 ------------------------------------------------------------------- Cartesian Forces: Max 0.029724228 RMS 0.006499634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014013816 RMS 0.002962330 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 0.01917 0.02697 0.03167 0.03627 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 0.07752 0.07844 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10226 Eigenvalues --- 0.11379 0.11857 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20526 0.23535 0.24175 Eigenvalues --- 0.25533 0.25753 0.27096 0.27430 0.28073 Eigenvalues --- 0.30085 0.32906 0.32907 0.33020 0.33021 Eigenvalues --- 0.33193 0.33200 0.33373 0.33380 0.33789 Eigenvalues --- 0.33884 0.35834 0.36039 0.36214 0.36215 Eigenvalues --- 0.39000 0.39091 0.50953 RFO step: Lambda=-7.60480590D-03 EMin= 3.63888553D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03191117 RMS(Int)= 0.00079557 Iteration 2 RMS(Cart)= 0.00076631 RMS(Int)= 0.00031432 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07526 -0.00353 0.00000 -0.01018 -0.01018 2.06508 R2 2.07687 -0.00301 0.00000 -0.00870 -0.00870 2.06817 R3 2.72116 -0.01401 0.00000 -0.03412 -0.03398 2.68718 R4 2.72107 -0.01401 0.00000 -0.03410 -0.03396 2.68711 R5 2.94559 -0.00410 0.00000 -0.01636 -0.01619 2.92940 R6 2.72891 -0.00609 0.00000 -0.01550 -0.01555 2.71336 R7 2.93529 -0.00284 0.00000 -0.01025 -0.01014 2.92516 R8 2.09017 -0.00678 0.00000 -0.02007 -0.02007 2.07009 R9 2.72893 -0.00609 0.00000 -0.01551 -0.01555 2.71338 R10 2.93532 -0.00285 0.00000 -0.01027 -0.01015 2.92517 R11 2.09015 -0.00677 0.00000 -0.02005 -0.02005 2.07010 R12 2.93743 0.00092 0.00000 0.00472 0.00471 2.94214 R13 2.92247 0.00293 0.00000 0.01430 0.01428 2.93675 R14 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R15 2.08389 -0.00317 0.00000 -0.00930 -0.00930 2.07459 R16 2.86181 -0.00009 0.00000 -0.00166 -0.00179 2.86001 R17 2.09216 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R18 2.53486 -0.00476 0.00000 -0.01009 -0.01042 2.52444 R19 2.03747 0.00584 0.00000 0.01579 0.01579 2.05326 R20 2.86172 -0.00007 0.00000 -0.00162 -0.00176 2.85996 R21 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R22 2.93752 0.00091 0.00000 0.00467 0.00466 2.94218 R23 2.09216 -0.00879 0.00000 -0.02610 -0.02610 2.06606 R24 2.08402 -0.00321 0.00000 -0.00940 -0.00940 2.07462 R25 2.08702 -0.00599 0.00000 -0.01763 -0.01763 2.06939 A1 2.02502 -0.00734 0.00000 -0.07054 -0.07052 1.95449 A2 1.87268 0.00102 0.00000 0.01710 0.01643 1.88911 A3 1.87265 0.00102 0.00000 0.01707 0.01640 1.88905 A4 1.91531 0.00086 0.00000 0.00906 0.00878 1.92409 A5 1.91547 0.00085 0.00000 0.00897 0.00869 1.92416 A6 1.85473 0.00460 0.00000 0.02650 0.02617 1.88090 A7 1.83177 -0.00145 0.00000 0.00250 0.00226 1.83403 A8 1.91428 0.00012 0.00000 -0.00347 -0.00358 1.91071 A9 1.99413 -0.00024 0.00000 -0.02965 -0.03097 1.96316 A10 1.94918 0.00291 0.00000 0.03658 0.03648 1.98566 A11 1.81340 0.00194 0.00000 0.04129 0.04208 1.85548 A12 1.95549 -0.00291 0.00000 -0.03964 -0.04108 1.91441 A13 1.83184 -0.00146 0.00000 0.00244 0.00220 1.83404 A14 1.91416 0.00013 0.00000 -0.00342 -0.00353 1.91063 A15 1.99410 -0.00023 0.00000 -0.02964 -0.03096 1.96314 A16 1.94921 0.00291 0.00000 0.03654 0.03644 1.98565 A17 1.81337 0.00194 0.00000 0.04139 0.04218 1.85555 A18 1.95559 -0.00292 0.00000 -0.03971 -0.04115 1.91444 A19 1.90011 -0.00075 0.00000 -0.01068 -0.01045 1.88966 A20 1.90009 -0.00075 0.00000 -0.01072 -0.01049 1.88960 A21 1.91812 -0.00161 0.00000 -0.01083 -0.01085 1.90727 A22 1.90634 0.00021 0.00000 0.00166 0.00172 1.90806 A23 1.92621 -0.00036 0.00000 -0.01053 -0.01057 1.91564 A24 1.92450 0.00121 0.00000 0.01305 0.01299 1.93750 A25 1.93438 0.00068 0.00000 0.00216 0.00205 1.93643 A26 1.85324 -0.00006 0.00000 0.00516 0.00512 1.85836 A27 1.85061 0.00146 0.00000 0.00679 0.00667 1.85729 A28 1.90141 -0.00119 0.00000 0.00094 0.00100 1.90241 A29 1.92721 -0.00052 0.00000 -0.01252 -0.01259 1.91461 A30 1.87204 0.00145 0.00000 0.01385 0.01386 1.88590 A31 1.94974 -0.00170 0.00000 -0.01088 -0.01086 1.93889 A32 1.95861 0.00058 0.00000 0.00290 0.00280 1.96141 A33 2.00105 -0.00009 0.00000 -0.00592 -0.00588 1.99517 A34 2.07704 0.00461 0.00000 0.03020 0.03018 2.10723 A35 2.20509 -0.00452 0.00000 -0.02428 -0.02430 2.18079 A36 2.00111 -0.00009 0.00000 -0.00594 -0.00591 1.99520 A37 2.20507 -0.00452 0.00000 -0.02428 -0.02430 2.18077 A38 2.07701 0.00461 0.00000 0.03022 0.03021 2.10721 A39 1.90128 -0.00120 0.00000 0.00092 0.00099 1.90227 A40 1.85022 0.00147 0.00000 0.00687 0.00676 1.85698 A41 1.92734 -0.00052 0.00000 -0.01256 -0.01263 1.91471 A42 1.87254 0.00145 0.00000 0.01377 0.01377 1.88632 A43 1.95858 0.00058 0.00000 0.00290 0.00280 1.96138 A44 1.94964 -0.00170 0.00000 -0.01083 -0.01080 1.93883 A45 1.91816 -0.00160 0.00000 -0.01081 -0.01083 1.90734 A46 1.93426 0.00068 0.00000 0.00218 0.00207 1.93633 A47 1.92463 0.00121 0.00000 0.01304 0.01298 1.93761 A48 1.92579 -0.00037 0.00000 -0.01052 -0.01056 1.91523 A49 1.90678 0.00021 0.00000 0.00160 0.00166 1.90844 A50 1.85318 -0.00006 0.00000 0.00517 0.00513 1.85831 D1 2.42562 0.00413 0.00000 0.02264 0.02304 2.44866 D2 -1.64331 -0.00378 0.00000 -0.04790 -0.04807 -1.69137 D3 0.42663 0.00031 0.00000 -0.01743 -0.01726 0.40936 D4 -2.42606 -0.00414 0.00000 -0.02264 -0.02304 -2.44911 D5 1.64278 0.00379 0.00000 0.04798 0.04814 1.69092 D6 -0.42705 -0.00031 0.00000 0.01744 0.01728 -0.40977 D7 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00060 D8 -2.09687 -0.00267 0.00000 -0.04277 -0.04264 -2.13951 D9 1.97413 0.00134 0.00000 0.03677 0.03655 2.01068 D10 2.09565 0.00267 0.00000 0.04283 0.04270 2.13835 D11 -0.00062 0.00000 0.00000 0.00006 0.00006 -0.00056 D12 -2.21280 0.00401 0.00000 0.07960 0.07925 -2.13355 D13 -1.97536 -0.00133 0.00000 -0.03667 -0.03645 -2.01181 D14 2.21156 -0.00401 0.00000 -0.07944 -0.07909 2.13247 D15 -0.00062 0.00000 0.00000 0.00010 0.00010 -0.00052 D16 0.26051 -0.00074 0.00000 -0.01473 -0.01446 0.24605 D17 -1.81240 -0.00154 0.00000 -0.03121 -0.03132 -1.84373 D18 2.35967 -0.00077 0.00000 -0.02827 -0.02903 2.33064 D19 1.07178 0.00100 0.00000 0.01075 0.01090 1.08268 D20 -0.93799 -0.00086 0.00000 -0.00926 -0.00922 -0.94721 D21 -3.09644 -0.00044 0.00000 -0.00526 -0.00514 -3.10158 D22 3.09492 0.00102 0.00000 0.03330 0.03354 3.12846 D23 1.08515 -0.00085 0.00000 0.01329 0.01342 1.09857 D24 -1.07329 -0.00042 0.00000 0.01729 0.01750 -1.05580 D25 -1.16203 0.00346 0.00000 0.08332 0.08278 -1.07924 D26 3.11138 0.00160 0.00000 0.06331 0.06266 -3.10914 D27 0.95294 0.00202 0.00000 0.06732 0.06674 1.01968 D28 -0.25949 0.00074 0.00000 0.01471 0.01444 -0.24505 D29 1.81333 0.00155 0.00000 0.03120 0.03131 1.84463 D30 -2.35863 0.00077 0.00000 0.02822 0.02898 -2.32965 D31 0.93886 0.00086 0.00000 0.00918 0.00914 0.94800 D32 -1.07123 -0.00101 0.00000 -0.01076 -0.01091 -1.08214 D33 3.09728 0.00044 0.00000 0.00515 0.00503 3.10231 D34 -1.08430 0.00085 0.00000 -0.01330 -0.01343 -1.09773 D35 -3.09440 -0.00102 0.00000 -0.03324 -0.03348 -3.12788 D36 1.07411 0.00043 0.00000 -0.01733 -0.01754 1.05657 D37 -3.11058 -0.00160 0.00000 -0.06339 -0.06274 3.10987 D38 1.16251 -0.00346 0.00000 -0.08333 -0.08279 1.07972 D39 -0.95217 -0.00202 0.00000 -0.06742 -0.06685 -1.01901 D40 -1.07311 0.00014 0.00000 -0.00606 -0.00628 -1.07939 D41 0.95659 0.00017 0.00000 0.00490 0.00494 0.96154 D42 3.10969 0.00081 0.00000 0.01105 0.01092 3.12062 D43 3.09667 -0.00048 0.00000 -0.01644 -0.01659 3.08008 D44 -1.15681 -0.00045 0.00000 -0.00548 -0.00536 -1.16217 D45 0.99629 0.00019 0.00000 0.00067 0.00062 0.99691 D46 1.06550 -0.00033 0.00000 -0.01763 -0.01772 1.04777 D47 3.09520 -0.00029 0.00000 -0.00667 -0.00649 3.08871 D48 -1.03489 0.00034 0.00000 -0.00051 -0.00051 -1.03540 D49 -0.00144 0.00000 0.00000 0.00028 0.00028 -0.00116 D50 2.13175 -0.00109 0.00000 -0.01886 -0.01885 2.11290 D51 -2.10455 0.00000 0.00000 -0.00309 -0.00303 -2.10758 D52 2.10102 0.00001 0.00000 0.00371 0.00365 2.10467 D53 -2.04898 -0.00109 0.00000 -0.01542 -0.01547 -2.06445 D54 -0.00209 0.00000 0.00000 0.00035 0.00035 -0.00174 D55 -2.13520 0.00110 0.00000 0.01946 0.01945 -2.11575 D56 -0.00202 0.00000 0.00000 0.00033 0.00033 -0.00169 D57 2.04487 0.00110 0.00000 0.01610 0.01615 2.06102 D58 0.98950 0.00083 0.00000 0.00799 0.00802 0.99752 D59 -2.15214 0.00089 0.00000 0.00584 0.00587 -2.14626 D60 -1.00638 -0.00104 0.00000 -0.00756 -0.00761 -1.01399 D61 2.13517 -0.00098 0.00000 -0.00971 -0.00976 2.12541 D62 3.12917 -0.00028 0.00000 -0.00532 -0.00539 3.12377 D63 -0.01247 -0.00022 0.00000 -0.00747 -0.00754 -0.02001 D64 -0.00030 0.00000 0.00000 0.00006 0.00006 -0.00024 D65 3.14156 0.00007 0.00000 -0.00230 -0.00221 3.13935 D66 3.14134 -0.00007 0.00000 0.00240 0.00231 -3.13953 D67 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D68 -0.98933 -0.00082 0.00000 -0.00804 -0.00807 -0.99740 D69 1.00629 0.00104 0.00000 0.00757 0.00761 1.01390 D70 -3.12906 0.00029 0.00000 0.00533 0.00540 -3.12366 D71 2.15201 -0.00089 0.00000 -0.00587 -0.00591 2.14610 D72 -2.13556 0.00098 0.00000 0.00973 0.00978 -2.12578 D73 0.01228 0.00022 0.00000 0.00750 0.00757 0.01985 D74 1.07509 -0.00015 0.00000 0.00567 0.00589 1.08099 D75 -1.06311 0.00032 0.00000 0.01717 0.01727 -1.04585 D76 -3.09423 0.00048 0.00000 0.01600 0.01615 -3.07808 D77 -0.95451 -0.00017 0.00000 -0.00527 -0.00532 -0.95983 D78 -3.09272 0.00029 0.00000 0.00623 0.00605 -3.08667 D79 1.15935 0.00045 0.00000 0.00506 0.00494 1.16429 D80 -3.10785 -0.00081 0.00000 -0.01140 -0.01128 -3.11913 D81 1.03712 -0.00035 0.00000 0.00010 0.00010 1.03722 D82 -0.99399 -0.00019 0.00000 -0.00107 -0.00102 -0.99501 Item Value Threshold Converged? Maximum Force 0.014014 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.161792 0.001800 NO RMS Displacement 0.031952 0.001200 NO Predicted change in Energy=-4.141978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161423 0.047381 -2.208577 2 6 0 0.494381 1.027462 -0.219106 3 6 0 0.952876 -0.429012 0.048297 4 1 0 2.023328 0.198323 -2.863200 5 1 0 0.291194 -0.326826 -2.756708 6 8 0 1.532732 -0.871227 -1.188595 7 8 0 0.853973 1.287598 -1.584642 8 6 0 -1.220581 0.818513 1.569016 9 6 0 -1.023056 1.150446 0.060775 10 6 0 -1.759828 0.106051 -0.749747 11 6 0 -1.364758 -1.148993 -0.518764 12 6 0 -0.259192 -1.275524 0.506992 13 6 0 -0.759914 -0.641170 1.837750 14 1 0 -2.274436 0.952838 1.834625 15 1 0 -1.358461 2.166086 -0.165736 16 1 0 0.051645 -2.312758 0.658172 17 1 0 0.042807 -0.667836 2.586203 18 1 0 -1.776806 -2.030262 -1.002645 19 1 0 -2.540054 0.394309 -1.448829 20 1 0 1.748506 -0.486505 0.799080 21 1 0 1.041866 1.757007 0.387546 22 1 0 -1.580442 -1.244053 2.240808 23 1 0 -0.651752 1.528956 2.182963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315922 0.000000 3 C 2.316014 1.550174 0.000000 4 H 1.092792 3.164867 3.164843 0.000000 5 H 1.094430 2.883540 2.883802 1.813122 0.000000 6 O 1.421996 2.371308 1.435859 2.046686 2.072864 7 O 1.421956 1.435849 2.371291 2.046613 2.072878 8 C 4.531974 2.486390 2.931351 5.527397 4.723256 9 C 3.337463 1.547926 2.529654 4.328582 3.442062 10 C 3.265782 2.492396 2.877834 4.334451 2.902062 11 C 3.266247 2.878046 2.492260 4.334832 2.902848 12 C 3.338044 2.529593 1.547932 4.329009 3.443064 13 C 4.531931 2.930571 2.486122 5.527216 4.723630 14 H 5.382607 3.448149 3.939038 6.411679 5.412978 15 H 3.874522 2.175393 3.481755 4.752357 3.955895 16 H 3.875579 3.481767 2.175468 4.753222 3.957614 17 H 4.975213 3.308733 2.706700 5.862481 5.359541 18 H 3.795269 3.888689 3.334613 4.782183 3.202351 19 H 3.794537 3.334802 3.888419 4.781560 3.201023 20 H 3.110579 2.213962 1.095449 3.735882 3.846152 21 H 3.110782 1.095446 2.213976 3.736323 3.846062 22 H 5.383554 3.939016 3.448057 6.412371 5.414747 23 H 4.976774 2.708330 3.311384 5.864332 5.360356 6 7 8 9 10 6 O 0.000000 7 O 2.297410 0.000000 8 C 4.247396 3.803862 0.000000 9 C 3.490006 2.499888 1.556916 0.000000 10 C 3.462457 2.987483 2.484965 1.513453 0.000000 11 C 2.986851 3.463501 2.872402 2.395839 1.335877 12 C 2.499893 3.490510 2.537155 2.582233 2.395840 13 C 3.803671 4.247063 1.554062 2.537080 2.872858 14 H 5.192456 4.646546 1.095081 2.179804 2.767824 15 H 4.316307 2.771263 2.200983 1.093310 2.178510 16 H 2.771674 4.317002 3.500436 3.675003 3.333812 17 H 4.063292 4.677356 2.200012 3.289377 3.870007 18 H 3.511549 4.274098 3.877931 3.437427 2.151297 19 H 4.272808 3.512240 3.320896 2.269787 1.086537 20 H 2.036032 3.103186 3.333369 3.302463 3.880515 21 H 3.103673 2.035969 2.719432 2.176832 3.445080 22 H 4.646683 5.193236 2.198859 3.285856 3.286089 23 H 4.679770 4.064517 1.097828 2.187423 3.442859 11 12 13 14 15 11 C 0.000000 12 C 1.513427 0.000000 13 C 2.485333 1.556935 0.000000 14 H 3.283846 3.284725 2.198784 0.000000 15 H 3.333829 3.675001 3.500414 2.512454 0.000000 16 H 2.178468 1.093311 2.200963 4.178374 4.767311 17 H 3.442902 2.187146 1.097840 2.925931 4.191400 18 H 1.086536 2.269754 3.321369 4.146881 4.299391 19 H 2.151307 3.437428 3.878495 3.341194 2.486300 20 H 3.444999 2.176861 2.719361 4.396377 4.197660 21 H 3.880473 3.302010 3.331780 3.706560 2.497005 22 H 2.769620 2.180094 1.095075 2.339432 4.179686 23 H 3.870286 3.290606 2.200072 1.756803 2.534119 16 17 18 19 20 16 H 0.000000 17 H 2.534393 0.000000 18 H 2.486231 4.248179 0.000000 19 H 4.299368 4.907220 2.580731 0.000000 20 H 2.496877 2.477115 4.249380 4.921451 0.000000 21 H 4.197233 3.422291 4.921479 4.249632 2.387896 22 H 2.512086 1.756776 3.343153 4.149519 3.705989 23 H 4.192674 2.338997 4.907329 4.247708 3.426142 21 22 23 21 H 0.000000 22 H 4.395161 0.000000 23 H 2.478683 2.924959 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 2.340877 -0.000152 0.301733 2 6 0 0.439062 -0.775030 -0.768855 3 6 0 0.439120 0.775144 -0.768854 4 1 0 3.400514 -0.000007 0.034590 5 1 0 2.191695 -0.000498 1.385949 6 8 0 1.735655 1.148722 -0.277808 7 8 0 1.735860 -1.148688 -0.278593 8 6 0 -2.038973 -0.777402 -0.565207 9 6 0 -0.730461 -1.291069 0.104068 10 6 0 -0.631117 -0.667535 1.479522 11 6 0 -0.631509 0.668342 1.479190 12 6 0 -0.730885 1.291164 0.103443 13 6 0 -2.038751 0.776659 -0.566493 14 1 0 -2.903385 -1.169456 -0.019050 15 1 0 -0.709516 -2.383595 0.139784 16 1 0 -0.710466 2.383716 0.138674 17 1 0 -2.109998 1.168244 -1.589644 18 1 0 -0.569418 1.291001 2.367447 19 1 0 -0.568710 -1.289730 2.368083 20 1 0 0.359814 1.193998 -1.777954 21 1 0 0.359196 -1.193899 -1.777900 22 1 0 -2.903960 1.169973 -0.022519 23 1 0 -2.112058 -1.170751 -1.587539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0390982 1.1590853 1.0567590 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 674.1551210980 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= 9.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000033 0.003068 -0.000005 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) = -500.585293206 A.U. after 11 cycles NFock= 11 Conv=0.29D-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 0.001516234 0.002436650 0.010739591 2 6 0.001519350 0.001941892 -0.005513493 3 6 0.002888673 -0.002428481 -0.004724260 4 1 -0.000085339 -0.000563909 -0.002920127 5 1 -0.000540507 -0.000742191 -0.003118192 6 8 -0.004326630 0.004602203 0.000790703 7 8 -0.001101305 -0.005664384 0.002677712 8 6 -0.000333256 0.001154842 0.000769832 9 6 -0.000840755 0.000080790 -0.000522916 10 6 -0.000195297 0.004091451 0.000070053 11 6 0.002094768 -0.003218492 0.001413371 12 6 -0.000587167 -0.000695001 -0.000368066 13 6 0.000304411 -0.000817678 0.001136261 14 1 0.000366313 -0.000223692 -0.000604994 15 1 -0.000149611 0.000360673 0.000017516 16 1 0.000082334 -0.000351168 0.000146898 17 1 0.000249546 0.000232887 -0.000486485 18 1 -0.000880439 0.000729628 -0.000776532 19 1 -0.000241986 -0.001299800 -0.000402860 20 1 -0.000306382 0.000584158 0.001323173 21 1 -0.000063519 -0.000190173 0.001464521 22 1 0.000230674 0.000174941 -0.000694263 23 1 0.000399891 -0.000195147 -0.000417443 ------------------------------------------------------------------- Cartesian Forces: Max 0.010739591 RMS 0.002242316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005045305 RMS 0.000915274 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 9.3587D-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 0.08344 Eigenvalues --- 0.08369 0.08824 0.09281 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15457 0.16000 Eigenvalues --- 0.16861 0.18496 0.20631 0.23435 0.24216 Eigenvalues --- 0.25528 0.25746 0.27027 0.27418 0.28050 Eigenvalues --- 0.30102 0.31997 0.32907 0.32979 0.33020 Eigenvalues --- 0.33186 0.33197 0.33354 0.33377 0.33846 Eigenvalues --- 0.34375 0.34769 0.35895 0.36215 0.36247 Eigenvalues --- 0.38951 0.39034 0.51772 RFO step: Lambda=-5.06983210D-04 EMin= 3.65843714D-03 Quartic linear search produced a step of 0.17014. Iteration 1 RMS(Cart)= 0.00720391 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00005033 RMS(Int)= 0.00006299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06508 0.00160 -0.00173 0.00660 0.00487 2.06995 R2 2.06817 0.00225 -0.00148 0.00869 0.00721 2.07538 R3 2.68718 -0.00399 -0.00578 -0.00939 -0.01512 2.67206 R4 2.68711 -0.00398 -0.00578 -0.00934 -0.01508 2.67203 R5 2.92940 0.00010 -0.00275 0.00522 0.00247 2.93187 R6 2.71336 -0.00504 -0.00265 -0.01308 -0.01574 2.69762 R7 2.92516 -0.00015 -0.00172 0.00074 -0.00096 2.92419 R8 2.07009 0.00065 -0.00342 0.00443 0.00102 2.07111 R9 2.71338 -0.00505 -0.00265 -0.01309 -0.01575 2.69763 R10 2.92517 -0.00015 -0.00173 0.00076 -0.00094 2.92422 R11 2.07010 0.00065 -0.00341 0.00443 0.00102 2.07112 R12 2.94214 -0.00008 0.00080 -0.00103 -0.00023 2.94192 R13 2.93675 0.00115 0.00243 0.00264 0.00507 2.94182 R14 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06641 R15 2.07459 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R16 2.86001 -0.00048 -0.00031 -0.00169 -0.00202 2.85799 R17 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R18 2.52444 0.00257 -0.00177 0.00622 0.00439 2.52883 R19 2.05326 0.00009 0.00269 -0.00138 0.00131 2.05456 R20 2.85996 -0.00047 -0.00030 -0.00169 -0.00201 2.85795 R21 2.05325 0.00009 0.00268 -0.00138 0.00130 2.05456 R22 2.94218 -0.00008 0.00079 -0.00105 -0.00025 2.94193 R23 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R24 2.07462 -0.00015 -0.00160 0.00046 -0.00114 2.07347 R25 2.06939 -0.00053 -0.00300 0.00002 -0.00298 2.06641 A1 1.95449 -0.00240 -0.01200 -0.01941 -0.03139 1.92310 A2 1.88911 0.00062 0.00279 0.00623 0.00884 1.89795 A3 1.88905 0.00063 0.00279 0.00625 0.00886 1.89791 A4 1.92409 0.00046 0.00149 0.00392 0.00532 1.92942 A5 1.92416 0.00046 0.00148 0.00394 0.00533 1.92949 A6 1.88090 0.00033 0.00445 -0.00020 0.00417 1.88507 A7 1.83403 -0.00065 0.00038 -0.00265 -0.00233 1.83170 A8 1.91071 0.00037 -0.00061 0.00245 0.00183 1.91253 A9 1.96316 -0.00019 -0.00527 -0.00187 -0.00737 1.95579 A10 1.98566 0.00005 0.00621 -0.00601 0.00019 1.98586 A11 1.85548 0.00078 0.00716 0.00761 0.01493 1.87041 A12 1.91441 -0.00037 -0.00699 0.00026 -0.00701 1.90740 A13 1.83404 -0.00065 0.00037 -0.00264 -0.00232 1.83172 A14 1.91063 0.00037 -0.00060 0.00250 0.00188 1.91251 A15 1.96314 -0.00019 -0.00527 -0.00186 -0.00737 1.95577 A16 1.98565 0.00005 0.00620 -0.00606 0.00014 1.98579 A17 1.85555 0.00078 0.00718 0.00758 0.01491 1.87046 A18 1.91444 -0.00037 -0.00700 0.00027 -0.00700 1.90744 A19 1.88966 0.00053 -0.00178 0.00363 0.00191 1.89157 A20 1.88960 0.00052 -0.00178 0.00365 0.00192 1.89152 A21 1.90727 0.00017 -0.00185 0.00315 0.00130 1.90857 A22 1.90806 -0.00025 0.00029 -0.00360 -0.00330 1.90476 A23 1.91564 -0.00019 -0.00180 -0.00213 -0.00393 1.91171 A24 1.93750 -0.00001 0.00221 -0.00103 0.00118 1.93868 A25 1.93643 -0.00003 0.00035 -0.00151 -0.00118 1.93524 A26 1.85836 0.00031 0.00087 0.00501 0.00586 1.86422 A27 1.85729 -0.00084 0.00114 -0.00794 -0.00683 1.85046 A28 1.90241 -0.00003 0.00017 -0.00152 -0.00134 1.90107 A29 1.91461 0.00035 -0.00214 0.00410 0.00194 1.91655 A30 1.88590 0.00029 0.00236 0.00021 0.00256 1.88846 A31 1.93889 0.00019 -0.00185 0.00173 -0.00011 1.93877 A32 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A33 1.99517 -0.00003 -0.00100 0.00280 0.00181 1.99698 A34 2.10723 0.00143 0.00514 0.00589 0.01102 2.11825 A35 2.18079 -0.00140 -0.00413 -0.00869 -0.01283 2.16796 A36 1.99520 -0.00003 -0.00101 0.00277 0.00177 1.99697 A37 2.18077 -0.00140 -0.00413 -0.00868 -0.01281 2.16796 A38 2.10721 0.00143 0.00514 0.00591 0.01104 2.11825 A39 1.90227 -0.00003 0.00017 -0.00151 -0.00133 1.90094 A40 1.85698 -0.00084 0.00115 -0.00778 -0.00665 1.85033 A41 1.91471 0.00035 -0.00215 0.00406 0.00189 1.91660 A42 1.88632 0.00029 0.00234 0.00005 0.00238 1.88870 A43 1.96138 -0.00001 0.00048 0.00274 0.00319 1.96457 A44 1.93883 0.00019 -0.00184 0.00175 -0.00008 1.93875 A45 1.90734 0.00017 -0.00184 0.00312 0.00127 1.90861 A46 1.93633 -0.00003 0.00035 -0.00146 -0.00113 1.93520 A47 1.93761 -0.00001 0.00221 -0.00108 0.00112 1.93873 A48 1.91523 -0.00019 -0.00180 -0.00197 -0.00378 1.91145 A49 1.90844 -0.00025 0.00028 -0.00373 -0.00344 1.90500 A50 1.85831 0.00031 0.00087 0.00501 0.00587 1.86418 D1 2.44866 0.00119 0.00392 0.00713 0.01117 2.45983 D2 -1.69137 -0.00109 -0.00818 -0.01037 -0.01861 -1.70998 D3 0.40936 -0.00005 -0.00294 -0.00340 -0.00632 0.40304 D4 -2.44911 -0.00119 -0.00392 -0.00704 -0.01107 -2.46018 D5 1.69092 0.00108 0.00819 0.01044 0.01869 1.70961 D6 -0.40977 0.00005 0.00294 0.00348 0.00641 -0.40336 D7 -0.00060 0.00000 0.00000 0.00013 0.00013 -0.00047 D8 -2.13951 0.00012 -0.00725 0.00755 0.00032 -2.13919 D9 2.01068 0.00046 0.00622 0.00669 0.01286 2.02354 D10 2.13835 -0.00012 0.00727 -0.00727 -0.00002 2.13833 D11 -0.00056 0.00000 0.00001 0.00015 0.00017 -0.00039 D12 -2.13355 0.00033 0.01348 -0.00071 0.01271 -2.12084 D13 -2.01181 -0.00046 -0.00620 -0.00646 -0.01261 -2.02442 D14 2.13247 -0.00034 -0.01346 0.00096 -0.01242 2.12004 D15 -0.00052 0.00000 0.00002 0.00010 0.00012 -0.00041 D16 0.24605 -0.00013 -0.00246 -0.00224 -0.00464 0.24140 D17 -1.84373 -0.00018 -0.00533 -0.00012 -0.00546 -1.84918 D18 2.33064 -0.00029 -0.00494 -0.00205 -0.00714 2.32350 D19 1.08268 0.00008 0.00185 -0.00067 0.00122 1.08390 D20 -0.94721 0.00020 -0.00157 0.00405 0.00249 -0.94472 D21 -3.10158 0.00000 -0.00088 -0.00100 -0.00185 -3.10343 D22 3.12846 -0.00046 0.00571 -0.00610 -0.00035 3.12811 D23 1.09857 -0.00033 0.00228 -0.00138 0.00092 1.09949 D24 -1.05580 -0.00053 0.00298 -0.00643 -0.00342 -1.05922 D25 -1.07924 0.00031 0.01408 -0.00014 0.01384 -1.06540 D26 -3.10914 0.00043 0.01066 0.00458 0.01512 -3.09402 D27 1.01968 0.00024 0.01136 -0.00047 0.01078 1.03046 D28 -0.24505 0.00013 0.00246 0.00202 0.00443 -0.24062 D29 1.84463 0.00018 0.00533 -0.00006 0.00528 1.84991 D30 -2.32965 0.00029 0.00493 0.00184 0.00692 -2.32273 D31 0.94800 -0.00020 0.00156 -0.00425 -0.00270 0.94530 D32 -1.08214 -0.00008 -0.00186 0.00056 -0.00132 -1.08347 D33 3.10231 0.00000 0.00086 0.00080 0.00163 3.10394 D34 -1.09773 0.00033 -0.00229 0.00116 -0.00114 -1.09888 D35 -3.12788 0.00046 -0.00570 0.00597 0.00024 -3.12764 D36 1.05657 0.00053 -0.00298 0.00620 0.00319 1.05976 D37 3.10987 -0.00044 -0.01067 -0.00473 -0.01529 3.09458 D38 1.07972 -0.00031 -0.01409 0.00008 -0.01391 1.06582 D39 -1.01901 -0.00024 -0.01137 0.00031 -0.01095 -1.02997 D40 -1.07939 0.00006 -0.00107 -0.00016 -0.00127 -1.08067 D41 0.96154 -0.00027 0.00084 -0.00592 -0.00508 0.95646 D42 3.12062 0.00004 0.00186 -0.00124 0.00059 3.12121 D43 3.08008 0.00012 -0.00282 0.00138 -0.00146 3.07862 D44 -1.16217 -0.00021 -0.00091 -0.00438 -0.00527 -1.16744 D45 0.99691 0.00010 0.00011 0.00030 0.00040 0.99731 D46 1.04777 0.00000 -0.00302 -0.00137 -0.00440 1.04338 D47 3.08871 -0.00032 -0.00110 -0.00713 -0.00820 3.08050 D48 -1.03540 -0.00001 -0.00009 -0.00245 -0.00254 -1.03794 D49 -0.00116 0.00000 0.00005 0.00049 0.00054 -0.00062 D50 2.11290 -0.00015 -0.00321 -0.00085 -0.00405 2.10885 D51 -2.10758 0.00021 -0.00051 0.00378 0.00328 -2.10430 D52 2.10467 -0.00020 0.00062 -0.00258 -0.00197 2.10270 D53 -2.06445 -0.00035 -0.00263 -0.00392 -0.00657 -2.07102 D54 -0.00174 0.00000 0.00006 0.00070 0.00076 -0.00098 D55 -2.11575 0.00015 0.00331 0.00204 0.00535 -2.11041 D56 -0.00169 0.00000 0.00006 0.00070 0.00076 -0.00094 D57 2.06102 0.00036 0.00275 0.00532 0.00808 2.06910 D58 0.99752 -0.00044 0.00136 -0.00408 -0.00271 0.99481 D59 -2.14626 -0.00042 0.00100 -0.00292 -0.00192 -2.14818 D60 -1.01399 0.00041 -0.00130 0.00598 0.00468 -1.00931 D61 2.12541 0.00043 -0.00166 0.00713 0.00547 2.13088 D62 3.12377 -0.00003 -0.00092 0.00186 0.00092 3.12469 D63 -0.02001 0.00000 -0.00128 0.00301 0.00171 -0.01830 D64 -0.00024 0.00000 0.00001 0.00013 0.00014 -0.00010 D65 3.13935 0.00003 -0.00038 0.00121 0.00084 3.14019 D66 -3.13953 -0.00003 0.00039 -0.00111 -0.00072 -3.14025 D67 0.00006 0.00000 0.00001 -0.00002 -0.00002 0.00004 D68 -0.99740 0.00044 -0.00137 0.00397 0.00260 -0.99480 D69 1.01390 -0.00041 0.00130 -0.00597 -0.00467 1.00923 D70 -3.12366 0.00003 0.00092 -0.00193 -0.00099 -3.12464 D71 2.14610 0.00042 -0.00100 0.00296 0.00195 2.14805 D72 -2.12578 -0.00043 0.00166 -0.00699 -0.00532 -2.13111 D73 0.01985 0.00001 0.00129 -0.00294 -0.00164 0.01821 D74 1.08099 -0.00006 0.00100 -0.00056 0.00048 1.08147 D75 -1.04585 0.00000 0.00294 0.00050 0.00346 -1.04239 D76 -3.07808 -0.00012 0.00275 -0.00227 0.00050 -3.07757 D77 -0.95983 0.00026 -0.00091 0.00519 0.00428 -0.95556 D78 -3.08667 0.00032 0.00103 0.00625 0.00725 -3.07942 D79 1.16429 0.00020 0.00084 0.00348 0.00430 1.16859 D80 -3.11913 -0.00005 -0.00192 0.00058 -0.00131 -3.12044 D81 1.03722 0.00001 0.00002 0.00165 0.00167 1.03889 D82 -0.99501 -0.00011 -0.00017 -0.00112 -0.00129 -0.99629 Item Value Threshold Converged? Maximum Force 0.005045 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.024610 0.001800 NO RMS Displacement 0.007217 0.001200 NO Predicted change in Energy=-3.567110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.162758 0.050075 -2.195797 2 6 0 0.490786 1.027000 -0.219973 3 6 0 0.949767 -0.430646 0.047778 4 1 0 2.019960 0.197529 -2.861604 5 1 0 0.301419 -0.325311 -2.764413 6 8 0 1.526596 -0.867046 -1.182933 7 8 0 0.850319 1.282772 -1.577593 8 6 0 -1.215406 0.821224 1.567367 9 6 0 -1.026292 1.152320 0.057990 10 6 0 -1.761115 0.106668 -0.750680 11 6 0 -1.365230 -1.150535 -0.519393 12 6 0 -0.260407 -1.279599 0.505276 13 6 0 -0.754305 -0.641113 1.836451 14 1 0 -2.266760 0.957660 1.835266 15 1 0 -1.361424 2.168255 -0.166730 16 1 0 0.050841 -2.316274 0.658133 17 1 0 0.054699 -0.665998 2.577274 18 1 0 -1.785728 -2.024178 -1.011316 19 1 0 -2.543354 0.381707 -1.453900 20 1 0 1.736124 -0.481194 0.809541 21 1 0 1.033319 1.749813 0.400011 22 1 0 -1.572389 -1.243295 2.241235 23 1 0 -0.638728 1.530968 2.173687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304302 0.000000 3 C 2.304362 1.551479 0.000000 4 H 1.095371 3.163007 3.162976 0.000000 5 H 1.098246 2.887695 2.887884 1.798942 0.000000 6 O 1.413995 2.363811 1.427524 2.048088 2.072587 7 O 1.413978 1.427520 2.363794 2.048047 2.072622 8 C 4.517935 2.479520 2.926483 5.520179 4.730710 9 C 3.329630 1.547415 2.531936 4.326119 3.451401 10 C 3.261993 2.489924 2.876652 4.331372 2.914751 11 C 3.262287 2.876822 2.489806 4.331598 2.915275 12 C 3.330049 2.531932 1.547432 4.326414 3.452127 13 C 4.517953 2.926044 2.479418 5.520108 4.730987 14 H 5.369801 3.439894 3.933008 6.404245 5.422047 15 H 3.869793 2.176231 3.484524 4.751828 3.966217 16 H 3.870515 3.484552 2.176280 4.752387 3.967436 17 H 4.952046 3.298637 2.693490 5.847164 5.358224 18 H 3.794613 3.888242 3.338257 4.779415 3.211803 19 H 3.794161 3.338410 3.888039 4.779057 3.210926 20 H 3.105326 2.210298 1.095990 3.744133 3.854326 21 H 3.105492 1.095984 2.210306 3.744487 3.854270 22 H 5.370390 3.932998 3.439902 6.404679 5.423132 23 H 4.952856 2.694327 3.300112 5.848149 5.358590 6 7 8 9 10 6 O 0.000000 7 O 2.287973 0.000000 8 C 4.234734 3.790912 0.000000 9 C 3.483527 2.492753 1.556795 0.000000 10 C 3.456009 2.981039 2.486309 1.512382 0.000000 11 C 2.980487 3.456794 2.874865 2.398206 1.338199 12 C 2.492715 3.483934 2.540378 2.588605 2.398184 13 C 3.790809 4.234601 1.556743 2.540336 2.875081 14 H 5.179635 4.633517 1.093494 2.176089 2.768931 15 H 4.311192 2.768830 2.200661 1.093132 2.179655 16 H 2.769050 4.311701 3.503424 3.681241 3.337452 17 H 4.043025 4.657642 2.201115 3.289623 3.869040 18 H 3.512818 4.266770 3.882163 3.436612 2.146868 19 H 4.265829 3.513436 3.329366 2.276210 1.087227 20 H 2.040278 3.097520 3.313928 3.296080 3.874345 21 H 3.097900 2.040229 2.698473 2.171629 3.439895 22 H 4.633594 5.180152 2.200858 3.286907 3.287791 23 H 4.658969 4.043633 1.097231 2.183977 3.440975 11 12 13 14 15 11 C 0.000000 12 C 1.512361 0.000000 13 C 2.486512 1.556801 0.000000 14 H 3.286588 3.286283 2.200817 0.000000 15 H 3.337477 3.681241 3.503410 2.508617 0.000000 16 H 2.179626 1.093131 2.200650 4.180378 4.773457 17 H 3.440977 2.183798 1.097235 2.928483 4.191414 18 H 1.087226 2.276192 3.329637 4.150395 4.297657 19 H 2.146869 3.436591 3.882431 3.350647 2.499104 20 H 3.439836 2.171673 2.698584 4.375556 4.191359 21 H 3.874320 3.295777 3.312928 3.684831 2.496214 22 H 2.769943 2.176274 1.093496 2.343324 4.181086 23 H 3.869230 3.290290 2.201141 1.758891 2.531004 16 17 18 19 20 16 H 0.000000 17 H 2.531112 0.000000 18 H 2.499072 4.255561 0.000000 19 H 4.297631 4.908964 2.560891 0.000000 20 H 2.496121 2.446676 4.254381 4.917488 0.000000 21 H 4.191057 3.396220 4.917507 4.254561 2.374667 22 H 2.508460 1.758866 3.351772 4.151798 3.684671 23 H 4.192097 2.338885 4.909065 4.255325 3.398472 21 22 23 21 H 0.000000 22 H 4.374759 0.000000 23 H 2.447358 2.927938 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 2.333511 -0.000047 0.292251 2 6 0 0.438979 -0.775795 -0.765470 3 6 0 0.438994 0.775684 -0.765640 4 1 0 3.398614 0.000067 0.036534 5 1 0 2.205660 -0.000188 1.383030 6 8 0 1.729151 1.143984 -0.278121 7 8 0 1.729363 -1.143989 -0.278482 8 6 0 -2.032726 -0.778715 -0.568789 9 6 0 -0.728730 -1.294264 0.107536 10 6 0 -0.629716 -0.668647 1.480889 11 6 0 -0.629965 0.669552 1.480511 12 6 0 -0.729070 1.294342 0.106811 13 6 0 -2.032669 0.778028 -0.569707 14 1 0 -2.897218 -1.171626 -0.026568 15 1 0 -0.708967 -2.386677 0.141866 16 1 0 -0.709666 2.386780 0.140531 17 1 0 -2.093909 1.168477 -1.593292 18 1 0 -0.566618 1.281163 2.377160 19 1 0 -0.566178 -1.279727 2.377888 20 1 0 0.345776 1.187160 -1.777170 21 1 0 0.345344 -1.187507 -1.776858 22 1 0 -2.897648 1.171696 -0.028810 23 1 0 -2.094950 -1.170407 -1.591835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387884 1.1641869 1.0614448 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 675.1300343071 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000126 -0.000001 Ang= 0.01 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) = -500.585670090 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000712974 0.000271193 0.000280809 2 6 0.000168441 0.001049161 -0.001459109 3 6 0.000867796 -0.001187861 -0.001048734 4 1 0.000528720 0.000079590 -0.000473327 5 1 -0.000476672 -0.000248443 -0.000547665 6 8 -0.000857179 0.000915573 0.000741805 7 8 -0.000280347 -0.000937369 0.001081044 8 6 0.000120638 -0.000286503 0.000051236 9 6 -0.000547623 -0.000854546 -0.000129887 10 6 -0.000235146 0.001037800 0.000077552 11 6 0.000365360 -0.000896388 0.000438210 12 6 -0.000905146 0.000311644 -0.000342617 13 6 -0.000055796 0.000302463 -0.000053758 14 1 -0.000388004 -0.000161069 0.000269507 15 1 -0.000164966 0.000441551 -0.000110967 16 1 0.000124965 -0.000464610 0.000054994 17 1 0.000089061 0.000108788 0.000108202 18 1 0.000025417 0.000447302 0.000018299 19 1 0.000268544 -0.000321662 0.000159424 20 1 0.000519121 0.000055438 0.000294750 21 1 0.000430091 0.000341855 0.000242321 22 1 -0.000438863 -0.000007143 0.000228880 23 1 0.000128618 0.000003237 0.000119032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459109 RMS 0.000527822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841435 RMS 0.000254731 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=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5814D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02916 0.03162 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08388 0.08823 0.09077 0.09865 0.10130 Eigenvalues --- 0.11742 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20507 0.23416 0.24224 Eigenvalues --- 0.25539 0.25598 0.27291 0.27650 0.28065 Eigenvalues --- 0.30087 0.32571 0.32907 0.33020 0.33094 Eigenvalues --- 0.33184 0.33197 0.33353 0.33377 0.33845 Eigenvalues --- 0.34075 0.35488 0.35889 0.36215 0.36473 Eigenvalues --- 0.37850 0.39046 0.51518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21587151D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07357 -0.07357 Iteration 1 RMS(Cart)= 0.00579281 RMS(Int)= 0.00002451 Iteration 2 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06995 0.00071 0.00036 0.00207 0.00243 2.07238 R2 2.07538 0.00074 0.00053 0.00218 0.00272 2.07810 R3 2.67206 -0.00006 -0.00111 -0.00045 -0.00156 2.67051 R4 2.67203 -0.00006 -0.00111 -0.00044 -0.00155 2.67048 R5 2.93187 0.00063 0.00018 0.00270 0.00288 2.93475 R6 2.69762 -0.00073 -0.00116 -0.00205 -0.00321 2.69442 R7 2.92419 0.00084 -0.00007 0.00328 0.00321 2.92740 R8 2.07111 0.00057 0.00007 0.00160 0.00168 2.07279 R9 2.69763 -0.00072 -0.00116 -0.00205 -0.00321 2.69442 R10 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92742 R11 2.07112 0.00057 0.00008 0.00160 0.00168 2.07280 R12 2.94192 0.00045 -0.00002 0.00166 0.00165 2.94356 R13 2.94182 -0.00027 0.00037 -0.00131 -0.00093 2.94088 R14 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R15 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R16 2.85799 -0.00050 -0.00015 -0.00170 -0.00185 2.85613 R17 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R18 2.52883 0.00035 0.00032 0.00050 0.00082 2.52965 R19 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05373 R20 2.85795 -0.00049 -0.00015 -0.00168 -0.00183 2.85612 R21 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R22 2.94193 0.00045 -0.00002 0.00165 0.00163 2.94356 R23 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R24 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R25 2.06641 0.00042 -0.00022 0.00114 0.00092 2.06733 A1 1.92310 -0.00013 -0.00231 -0.00165 -0.00396 1.91914 A2 1.89795 0.00027 0.00065 0.00134 0.00199 1.89994 A3 1.89791 0.00027 0.00065 0.00133 0.00199 1.89990 A4 1.92942 0.00011 0.00039 0.00009 0.00049 1.92990 A5 1.92949 0.00011 0.00039 0.00006 0.00046 1.92995 A6 1.88507 -0.00062 0.00031 -0.00111 -0.00084 1.88423 A7 1.83170 -0.00026 -0.00017 -0.00078 -0.00097 1.83073 A8 1.91253 -0.00016 0.00013 -0.00097 -0.00083 1.91170 A9 1.95579 0.00007 -0.00054 -0.00084 -0.00138 1.95442 A10 1.98586 0.00044 0.00001 0.00320 0.00322 1.98908 A11 1.87041 -0.00010 0.00110 -0.00094 0.00016 1.87057 A12 1.90740 0.00001 -0.00052 0.00030 -0.00022 1.90719 A13 1.83172 -0.00025 -0.00017 -0.00079 -0.00097 1.83074 A14 1.91251 -0.00016 0.00014 -0.00095 -0.00081 1.91170 A15 1.95577 0.00007 -0.00054 -0.00083 -0.00137 1.95440 A16 1.98579 0.00044 0.00001 0.00318 0.00320 1.98899 A17 1.87046 -0.00010 0.00110 -0.00094 0.00016 1.87062 A18 1.90744 0.00001 -0.00052 0.00031 -0.00021 1.90723 A19 1.89157 0.00062 0.00014 0.00440 0.00451 1.89608 A20 1.89152 0.00062 0.00014 0.00442 0.00453 1.89605 A21 1.90857 0.00005 0.00010 -0.00002 0.00007 1.90864 A22 1.90476 0.00016 -0.00024 0.00214 0.00190 1.90665 A23 1.91171 0.00000 -0.00029 0.00038 0.00009 1.91180 A24 1.93868 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A25 1.93524 -0.00003 -0.00009 -0.00096 -0.00105 1.93420 A26 1.86422 0.00004 0.00043 0.00049 0.00092 1.86514 A27 1.85046 0.00011 -0.00050 0.00112 0.00061 1.85107 A28 1.90107 0.00010 -0.00010 0.00040 0.00030 1.90137 A29 1.91655 -0.00010 0.00014 -0.00032 -0.00018 1.91637 A30 1.88846 -0.00017 0.00019 -0.00052 -0.00034 1.88812 A31 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A32 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96445 A33 1.99698 0.00007 0.00013 0.00010 0.00023 1.99720 A34 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A35 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A36 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A37 2.16796 -0.00028 -0.00094 -0.00191 -0.00286 2.16510 A38 2.11825 0.00021 0.00081 0.00181 0.00263 2.12088 A39 1.90094 0.00010 -0.00010 0.00044 0.00035 1.90129 A40 1.85033 0.00011 -0.00049 0.00119 0.00070 1.85103 A41 1.91660 -0.00010 0.00014 -0.00035 -0.00021 1.91639 A42 1.88870 -0.00017 0.00018 -0.00064 -0.00046 1.88824 A43 1.96457 0.00001 0.00023 -0.00035 -0.00012 1.96446 A44 1.93875 0.00006 -0.00001 -0.00019 -0.00020 1.93855 A45 1.90861 0.00005 0.00009 -0.00004 0.00005 1.90866 A46 1.93520 -0.00003 -0.00008 -0.00093 -0.00101 1.93419 A47 1.93873 -0.00022 0.00008 -0.00197 -0.00189 1.93684 A48 1.91145 0.00001 -0.00028 0.00051 0.00023 1.91168 A49 1.90500 0.00016 -0.00025 0.00202 0.00177 1.90677 A50 1.86418 0.00004 0.00043 0.00051 0.00093 1.86511 D1 2.45983 -0.00016 0.00082 -0.01142 -0.01060 2.44924 D2 -1.70998 -0.00009 -0.00137 -0.01255 -0.01392 -1.72390 D3 0.40304 -0.00028 -0.00046 -0.01313 -0.01359 0.38945 D4 -2.46018 0.00016 -0.00081 0.01150 0.01069 -2.44949 D5 1.70961 0.00009 0.00138 0.01265 0.01402 1.72364 D6 -0.40336 0.00028 0.00047 0.01321 0.01368 -0.38968 D7 -0.00047 0.00000 0.00001 0.00013 0.00014 -0.00034 D8 -2.13919 -0.00028 0.00002 -0.00268 -0.00266 -2.14185 D9 2.02354 -0.00023 0.00095 -0.00186 -0.00092 2.02263 D10 2.13833 0.00028 0.00000 0.00295 0.00295 2.14128 D11 -0.00039 0.00000 0.00001 0.00014 0.00016 -0.00024 D12 -2.12084 0.00005 0.00093 0.00096 0.00190 -2.11894 D13 -2.02442 0.00023 -0.00093 0.00211 0.00119 -2.02324 D14 2.12004 -0.00005 -0.00091 -0.00070 -0.00161 2.11843 D15 -0.00041 0.00000 0.00001 0.00012 0.00013 -0.00027 D16 0.24140 -0.00007 -0.00034 -0.00756 -0.00791 0.23350 D17 -1.84918 0.00004 -0.00040 -0.00764 -0.00805 -1.85723 D18 2.32350 -0.00017 -0.00053 -0.00936 -0.00990 2.31360 D19 1.08390 -0.00004 0.00009 -0.00018 -0.00009 1.08381 D20 -0.94472 0.00005 0.00018 -0.00035 -0.00017 -0.94489 D21 -3.10343 0.00004 -0.00014 0.00005 -0.00008 -3.10351 D22 3.12811 -0.00020 -0.00003 0.00017 0.00014 3.12825 D23 1.09949 -0.00010 0.00007 0.00001 0.00007 1.09956 D24 -1.05922 -0.00012 -0.00025 0.00041 0.00015 -1.05907 D25 -1.06540 -0.00003 0.00102 0.00128 0.00230 -1.06310 D26 -3.09402 0.00006 0.00111 0.00112 0.00223 -3.09179 D27 1.03046 0.00005 0.00079 0.00152 0.00231 1.03277 D28 -0.24062 0.00007 0.00033 0.00735 0.00768 -0.23294 D29 1.84991 -0.00005 0.00039 0.00744 0.00783 1.85774 D30 -2.32273 0.00017 0.00051 0.00916 0.00968 -2.31305 D31 0.94530 -0.00005 -0.00020 0.00013 -0.00007 0.94523 D32 -1.08347 0.00004 -0.00010 0.00003 -0.00007 -1.08353 D33 3.10394 -0.00004 0.00012 -0.00024 -0.00012 3.10381 D34 -1.09888 0.00010 -0.00008 -0.00022 -0.00029 -1.09917 D35 -3.12764 0.00020 0.00002 -0.00031 -0.00029 -3.12793 D36 1.05976 0.00012 0.00023 -0.00059 -0.00035 1.05941 D37 3.09458 -0.00007 -0.00112 -0.00132 -0.00244 3.09214 D38 1.06582 0.00003 -0.00102 -0.00142 -0.00244 1.06338 D39 -1.02997 -0.00005 -0.00081 -0.00169 -0.00250 -1.03246 D40 -1.08067 -0.00010 -0.00009 -0.00070 -0.00079 -1.08146 D41 0.95646 -0.00001 -0.00037 0.00008 -0.00030 0.95616 D42 3.12121 -0.00008 0.00004 -0.00087 -0.00083 3.12038 D43 3.07862 0.00004 -0.00011 0.00036 0.00025 3.07887 D44 -1.16744 0.00012 -0.00039 0.00114 0.00075 -1.16669 D45 0.99731 0.00006 0.00003 0.00019 0.00022 0.99752 D46 1.04338 -0.00010 -0.00032 -0.00166 -0.00198 1.04139 D47 3.08050 -0.00001 -0.00060 -0.00088 -0.00149 3.07901 D48 -1.03794 -0.00008 -0.00019 -0.00183 -0.00202 -1.03996 D49 -0.00062 0.00000 0.00004 0.00028 0.00032 -0.00030 D50 2.10885 0.00002 -0.00030 0.00029 -0.00001 2.10884 D51 -2.10430 -0.00009 0.00024 -0.00095 -0.00071 -2.10501 D52 2.10270 0.00009 -0.00015 0.00170 0.00155 2.10425 D53 -2.07102 0.00012 -0.00048 0.00171 0.00122 -2.06979 D54 -0.00098 0.00000 0.00006 0.00047 0.00052 -0.00046 D55 -2.11041 -0.00002 0.00039 0.00044 0.00083 -2.10958 D56 -0.00094 0.00000 0.00006 0.00045 0.00050 -0.00043 D57 2.06910 -0.00011 0.00059 -0.00080 -0.00020 2.06890 D58 0.99481 0.00008 -0.00020 0.00087 0.00067 0.99548 D59 -2.14818 0.00007 -0.00014 0.00223 0.00209 -2.14609 D60 -1.00931 -0.00001 0.00034 -0.00037 -0.00003 -1.00934 D61 2.13088 -0.00002 0.00040 0.00099 0.00139 2.13228 D62 3.12469 0.00003 0.00007 0.00050 0.00056 3.12525 D63 -0.01830 0.00002 0.00013 0.00186 0.00199 -0.01631 D64 -0.00010 0.00000 0.00001 0.00003 0.00004 -0.00006 D65 3.14019 -0.00001 0.00006 0.00140 0.00146 -3.14154 D66 -3.14025 0.00001 -0.00005 -0.00138 -0.00143 3.14150 D67 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00003 D68 -0.99480 -0.00008 0.00019 -0.00086 -0.00066 -0.99546 D69 1.00923 0.00001 -0.00034 0.00044 0.00010 1.00933 D70 -3.12464 -0.00003 -0.00007 -0.00049 -0.00056 -3.12520 D71 2.14805 -0.00007 0.00014 -0.00218 -0.00203 2.14602 D72 -2.13111 0.00002 -0.00039 -0.00088 -0.00127 -2.13238 D73 0.01821 -0.00002 -0.00012 -0.00181 -0.00193 0.01628 D74 1.08147 0.00010 0.00004 0.00032 0.00036 1.08183 D75 -1.04239 0.00010 0.00025 0.00118 0.00144 -1.04096 D76 -3.07757 -0.00004 0.00004 -0.00087 -0.00083 -3.07840 D77 -0.95556 0.00001 0.00031 -0.00049 -0.00018 -0.95573 D78 -3.07942 0.00001 0.00053 0.00037 0.00090 -3.07851 D79 1.16859 -0.00012 0.00032 -0.00168 -0.00136 1.16722 D80 -3.12044 0.00008 -0.00010 0.00051 0.00042 -3.12002 D81 1.03889 0.00008 0.00012 0.00137 0.00149 1.04038 D82 -0.99629 -0.00006 -0.00009 -0.00067 -0.00077 -0.99706 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.033039 0.001800 NO RMS Displacement 0.005792 0.001200 NO Predicted change in Energy=-3.103954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171698 0.052203 -2.199127 2 6 0 0.488538 1.026480 -0.223834 3 6 0 0.948047 -0.432554 0.044283 4 1 0 2.036263 0.203564 -2.856604 5 1 0 0.318159 -0.323501 -2.781897 6 8 0 1.524131 -0.867183 -1.185435 7 8 0 0.848169 1.280605 -1.579954 8 6 0 -1.215250 0.821362 1.569503 9 6 0 -1.029459 1.151595 0.058625 10 6 0 -1.766117 0.106060 -0.746685 11 6 0 -1.370036 -1.151537 -0.515372 12 6 0 -0.263400 -1.280546 0.505910 13 6 0 -0.754502 -0.640591 1.838422 14 1 0 -2.266122 0.957030 1.841652 15 1 0 -1.365593 2.167920 -0.166001 16 1 0 0.047351 -2.318020 0.659013 17 1 0 0.056304 -0.664323 2.577507 18 1 0 -1.793021 -2.023088 -1.007899 19 1 0 -2.549226 0.377894 -1.449501 20 1 0 1.735634 -0.481469 0.806159 21 1 0 1.032984 1.748917 0.396481 22 1 0 -1.573387 -1.240459 2.246325 23 1 0 -0.635714 1.530445 2.174107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306015 0.000000 3 C 2.306057 1.553002 0.000000 4 H 1.096658 3.162929 3.162911 0.000000 5 H 1.099683 2.897440 2.897576 1.798683 0.000000 6 O 1.413171 2.362856 1.425826 2.049777 2.073318 7 O 1.413159 1.425824 2.362845 2.049737 2.073339 8 C 4.526776 2.482141 2.928900 5.526702 4.753602 9 C 3.339341 1.549113 2.533824 4.335432 3.472829 10 C 3.277689 2.490786 2.877920 4.349639 2.944625 11 C 3.277870 2.878029 2.490715 4.349775 2.944958 12 C 3.339603 2.533831 1.549126 4.335612 3.473301 13 C 4.526810 2.928681 2.482113 5.526684 4.753787 14 H 5.381934 3.443720 3.936034 6.414970 5.449355 15 H 3.879137 2.178079 3.487064 4.761372 3.985613 16 H 3.879571 3.487082 2.178101 4.761693 3.986389 17 H 4.957191 3.300478 2.695579 5.848336 5.376610 18 H 3.809910 3.888461 3.339213 4.799907 3.239250 19 H 3.809631 3.339301 3.888334 4.799692 3.238693 20 H 3.103961 2.211344 1.096877 3.738380 3.861131 21 H 3.104072 1.096872 2.211351 3.738616 3.861085 22 H 5.382241 3.936018 3.443738 6.415190 5.449933 23 H 4.957531 2.695931 3.301184 5.848772 5.376705 6 7 8 9 10 6 O 0.000000 7 O 2.285949 0.000000 8 C 4.236163 3.793110 0.000000 9 C 3.484819 2.495410 1.557666 0.000000 10 C 3.459109 2.984692 2.485928 1.511401 0.000000 11 C 2.984300 3.459637 2.874542 2.397891 1.338632 12 C 2.495352 3.485097 2.540721 2.588864 2.397880 13 C 3.793049 4.236135 1.556249 2.540710 2.874654 14 H 5.182376 4.637984 1.093985 2.178618 2.770134 15 H 4.312957 2.772604 2.201771 1.093782 2.179193 16 H 2.772687 4.313279 3.504122 3.682147 3.337786 17 H 4.044181 4.657711 2.200042 3.289560 3.868458 18 H 3.517262 4.268199 3.881716 3.434984 2.145281 19 H 4.267574 3.517698 3.330246 2.276565 1.086786 20 H 2.039596 3.096132 3.314782 3.297187 3.875407 21 H 3.096395 2.039551 2.700165 2.173617 3.441042 22 H 4.637987 5.182674 2.199422 3.286915 3.287609 23 H 4.658333 4.044416 1.097363 2.184909 3.440597 11 12 13 14 15 11 C 0.000000 12 C 1.511392 0.000000 13 C 2.486020 1.557662 0.000000 14 H 3.287033 3.286616 2.199408 0.000000 15 H 3.337795 3.682147 3.504123 2.511549 0.000000 16 H 2.179185 1.093782 2.201759 4.180519 4.775009 17 H 3.440600 2.184824 1.097368 2.926420 4.191685 18 H 1.086784 2.276561 3.330370 4.150285 4.296049 19 H 2.145284 3.434976 3.881853 3.353690 2.500511 20 H 3.441021 2.173662 2.700308 4.376708 4.193085 21 H 3.875386 3.297002 3.314218 3.687777 2.499023 22 H 2.770601 2.178697 1.093984 2.339359 4.180854 23 H 3.868534 3.289858 2.200043 1.759989 2.532824 16 17 18 19 20 16 H 0.000000 17 H 2.532866 0.000000 18 H 2.500510 4.256922 0.000000 19 H 4.296044 4.908340 2.555694 0.000000 20 H 2.498974 2.447705 4.256619 4.917981 0.000000 21 H 4.192894 3.396248 4.917988 4.256710 2.374063 22 H 2.511472 1.759974 3.354209 4.150959 3.687786 23 H 4.191988 2.336371 4.908372 4.256811 3.397407 21 22 23 21 H 0.000000 22 H 4.376238 0.000000 23 H 2.447904 2.926150 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 2.342132 0.000000 0.288047 2 6 0 0.441632 -0.776569 -0.762070 3 6 0 0.441622 0.776434 -0.762245 4 1 0 3.405909 0.000076 0.021517 5 1 0 2.229233 -0.000067 1.381919 6 8 0 1.730246 1.142977 -0.274315 7 8 0 1.730426 -1.142972 -0.274491 8 6 0 -2.033299 -0.778371 -0.573023 9 6 0 -0.730855 -1.294409 0.107910 10 6 0 -0.636710 -0.668980 1.480611 11 6 0 -0.636875 0.669652 1.480321 12 6 0 -0.731089 1.294454 0.107350 13 6 0 -2.033311 0.777878 -0.573590 14 1 0 -2.901253 -1.169727 -0.034229 15 1 0 -0.711808 -2.387473 0.142692 16 1 0 -0.712260 2.387536 0.141650 17 1 0 -2.091164 1.167562 -1.597804 18 1 0 -0.575247 1.278383 2.378513 19 1 0 -0.574955 -1.277312 2.379067 20 1 0 0.350020 1.186842 -1.775317 21 1 0 0.349758 -1.187221 -1.775012 22 1 0 -2.901512 1.169632 -0.035485 23 1 0 -2.091590 -1.168808 -1.596921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400978 1.1612062 1.0588911 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 674.8119874701 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 0.000677 0.000004 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) = -500.585700876 A.U. after 10 cycles NFock= 10 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 -0.000033034 -0.000077503 -0.000354755 2 6 0.000256929 0.000346102 -0.000088928 3 6 0.000407402 -0.000155193 0.000001218 4 1 0.000156892 0.000087077 0.000211078 5 1 -0.000111000 -0.000024852 0.000051035 6 8 -0.000385125 -0.000264645 0.000341631 7 8 -0.000507267 0.000098238 0.000275790 8 6 0.000237248 -0.000096543 -0.000137597 9 6 -0.000308988 -0.000117926 -0.000134573 10 6 0.000094511 0.000165662 -0.000082430 11 6 0.000174863 -0.000099310 -0.000032073 12 6 -0.000300234 -0.000121677 -0.000133741 13 6 0.000160152 0.000161571 -0.000182166 14 1 -0.000063537 0.000050708 -0.000021699 15 1 -0.000009353 0.000094311 0.000006444 16 1 0.000045236 -0.000075218 0.000036488 17 1 0.000005575 -0.000037000 0.000054172 18 1 0.000045981 0.000048304 0.000044639 19 1 0.000060804 0.000002739 0.000052910 20 1 0.000067029 -0.000008995 0.000035636 21 1 0.000048513 0.000055527 0.000024626 22 1 -0.000023532 -0.000083039 -0.000002549 23 1 -0.000019068 0.000051660 0.000034844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507267 RMS 0.000164077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384882 RMS 0.000088106 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= -3.08D-05 DEPred=-3.10D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2637D-01 Trust test= 9.92D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01045 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05549 0.06534 0.06855 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08227 Eigenvalues --- 0.08376 0.08839 0.09669 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12401 0.15077 0.16000 Eigenvalues --- 0.16866 0.18519 0.21755 0.23580 0.24233 Eigenvalues --- 0.25355 0.25540 0.27286 0.28067 0.28767 Eigenvalues --- 0.29825 0.32496 0.32907 0.33020 0.33089 Eigenvalues --- 0.33193 0.33198 0.33345 0.33377 0.33764 Eigenvalues --- 0.33932 0.34902 0.35908 0.36215 0.36246 Eigenvalues --- 0.37218 0.39073 0.51351 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00108399D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98626 0.03319 -0.01945 Iteration 1 RMS(Cart)= 0.00127237 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 0.00001 0.00006 0.00024 0.00031 2.07269 R2 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R3 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67065 R4 2.67048 0.00021 -0.00027 0.00043 0.00016 2.67064 R5 2.93475 0.00025 0.00001 0.00177 0.00178 2.93652 R6 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R7 2.92740 -0.00010 -0.00006 0.00027 0.00020 2.92760 R8 2.07279 0.00007 0.00000 0.00037 0.00036 2.07315 R9 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R10 2.92742 -0.00011 -0.00006 0.00025 0.00019 2.92761 R11 2.07280 0.00007 0.00000 0.00036 0.00036 2.07316 R12 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94328 R13 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R14 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R15 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R16 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R17 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R18 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R19 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R20 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85547 R21 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05346 R22 2.94356 -0.00011 -0.00003 -0.00026 -0.00029 2.94327 R23 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R24 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07385 R25 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 A1 1.91914 0.00019 -0.00056 0.00142 0.00087 1.92001 A2 1.89994 -0.00009 0.00014 -0.00087 -0.00073 1.89922 A3 1.89990 -0.00009 0.00015 -0.00086 -0.00072 1.89918 A4 1.92990 -0.00005 0.00010 -0.00013 -0.00003 1.92987 A5 1.92995 -0.00005 0.00010 -0.00014 -0.00004 1.92990 A6 1.88423 0.00009 0.00009 0.00053 0.00062 1.88485 A7 1.83073 0.00008 -0.00003 0.00006 0.00003 1.83076 A8 1.91170 0.00000 0.00005 -0.00023 -0.00019 1.91152 A9 1.95442 -0.00002 -0.00012 0.00061 0.00049 1.95490 A10 1.98908 -0.00024 -0.00004 -0.00206 -0.00210 1.98697 A11 1.87057 0.00008 0.00029 0.00066 0.00095 1.87152 A12 1.90719 0.00010 -0.00013 0.00093 0.00080 1.90798 A13 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A14 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A15 1.95440 -0.00002 -0.00012 0.00062 0.00049 1.95489 A16 1.98899 -0.00024 -0.00004 -0.00205 -0.00209 1.98690 A17 1.87062 0.00008 0.00029 0.00065 0.00094 1.87156 A18 1.90723 0.00010 -0.00013 0.00092 0.00079 1.90802 A19 1.89608 -0.00012 -0.00002 0.00093 0.00090 1.89698 A20 1.89605 -0.00012 -0.00002 0.00094 0.00092 1.89696 A21 1.90864 0.00003 0.00002 0.00022 0.00024 1.90888 A22 1.90665 -0.00005 -0.00009 -0.00027 -0.00036 1.90630 A23 1.91180 0.00000 -0.00008 0.00020 0.00012 1.91192 A24 1.93682 0.00000 0.00005 -0.00010 -0.00005 1.93677 A25 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A26 1.86514 -0.00001 0.00010 -0.00027 -0.00017 1.86497 A27 1.85107 -0.00005 -0.00014 -0.00007 -0.00022 1.85085 A28 1.90137 -0.00006 -0.00003 -0.00085 -0.00088 1.90049 A29 1.91637 0.00002 0.00004 -0.00009 -0.00006 1.91632 A30 1.88812 0.00005 0.00005 0.00074 0.00079 1.88891 A31 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A32 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A33 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A34 2.12087 -0.00004 0.00018 0.00003 0.00021 2.12109 A35 2.16511 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A36 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A37 2.16510 0.00001 -0.00021 -0.00023 -0.00044 2.16467 A38 2.12088 -0.00004 0.00018 0.00003 0.00021 2.12109 A39 1.90129 -0.00006 -0.00003 -0.00082 -0.00085 1.90044 A40 1.85103 -0.00005 -0.00014 -0.00004 -0.00018 1.85085 A41 1.91639 0.00001 0.00004 -0.00011 -0.00007 1.91632 A42 1.88824 0.00005 0.00005 0.00068 0.00073 1.88896 A43 1.96446 0.00001 0.00006 0.00027 0.00034 1.96479 A44 1.93855 0.00003 0.00000 -0.00001 -0.00001 1.93854 A45 1.90866 0.00003 0.00002 0.00021 0.00023 1.90889 A46 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A47 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A48 1.91168 0.00000 -0.00008 0.00027 0.00019 1.91187 A49 1.90677 -0.00006 -0.00009 -0.00033 -0.00042 1.90634 A50 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 D1 2.44924 -0.00016 0.00036 -0.00675 -0.00639 2.44285 D2 -1.72390 -0.00001 -0.00017 -0.00563 -0.00580 -1.72970 D3 0.38945 -0.00005 0.00006 -0.00555 -0.00548 0.38397 D4 -2.44949 0.00016 -0.00036 0.00683 0.00647 -2.44302 D5 1.72364 0.00001 0.00017 0.00571 0.00588 1.72952 D6 -0.38968 0.00005 -0.00006 0.00562 0.00556 -0.38413 D7 -0.00034 0.00000 0.00000 0.00011 0.00011 -0.00023 D8 -2.14185 0.00023 0.00004 0.00264 0.00268 -2.13917 D9 2.02263 0.00013 0.00026 0.00122 0.00148 2.02410 D10 2.14128 -0.00023 -0.00004 -0.00244 -0.00248 2.13880 D11 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00014 D12 -2.11894 -0.00011 0.00022 -0.00133 -0.00111 -2.12005 D13 -2.02324 -0.00013 -0.00026 -0.00101 -0.00127 -2.02451 D14 2.11843 0.00010 -0.00022 0.00151 0.00130 2.11973 D15 -0.00027 0.00000 0.00000 0.00010 0.00010 -0.00018 D16 0.23350 -0.00004 0.00002 -0.00340 -0.00339 0.23011 D17 -1.85723 0.00004 0.00000 -0.00200 -0.00200 -1.85923 D18 2.31360 0.00001 0.00000 -0.00235 -0.00235 2.31124 D19 1.08381 -0.00001 0.00002 -0.00015 -0.00012 1.08368 D20 -0.94489 -0.00001 0.00005 -0.00055 -0.00050 -0.94539 D21 -3.10351 0.00000 -0.00003 -0.00027 -0.00030 -3.10382 D22 3.12825 -0.00005 -0.00001 -0.00152 -0.00153 3.12672 D23 1.09956 -0.00005 0.00002 -0.00192 -0.00190 1.09765 D24 -1.05907 -0.00004 -0.00007 -0.00164 -0.00171 -1.06077 D25 -1.06310 -0.00004 0.00024 -0.00137 -0.00113 -1.06423 D26 -3.09179 -0.00004 0.00026 -0.00177 -0.00151 -3.09330 D27 1.03277 -0.00003 0.00018 -0.00149 -0.00131 1.03146 D28 -0.23294 0.00004 -0.00002 0.00322 0.00320 -0.22974 D29 1.85774 -0.00004 0.00000 0.00184 0.00183 1.85957 D30 -2.31305 -0.00002 0.00000 0.00217 0.00218 -2.31088 D31 0.94523 0.00001 -0.00005 0.00042 0.00037 0.94560 D32 -1.08353 0.00001 -0.00002 0.00005 0.00003 -1.08351 D33 3.10381 0.00000 0.00003 0.00015 0.00018 3.10399 D34 -1.09917 0.00005 -0.00002 0.00178 0.00176 -1.09741 D35 -3.12793 0.00005 0.00001 0.00141 0.00142 -3.12651 D36 1.05941 0.00004 0.00007 0.00150 0.00157 1.06098 D37 3.09214 0.00004 -0.00026 0.00164 0.00138 3.09352 D38 1.06338 0.00004 -0.00024 0.00127 0.00104 1.06441 D39 -1.03246 0.00003 -0.00018 0.00137 0.00119 -1.03128 D40 -1.08146 -0.00001 -0.00001 -0.00029 -0.00031 -1.08177 D41 0.95616 -0.00009 -0.00009 -0.00096 -0.00105 0.95511 D42 3.12038 -0.00002 0.00002 -0.00012 -0.00010 3.12027 D43 3.07887 0.00000 -0.00003 -0.00014 -0.00017 3.07870 D44 -1.16669 -0.00008 -0.00011 -0.00080 -0.00092 -1.16761 D45 0.99752 0.00000 0.00000 0.00003 0.00004 0.99756 D46 1.04139 0.00004 -0.00006 0.00023 0.00017 1.04156 D47 3.07901 -0.00003 -0.00014 -0.00044 -0.00058 3.07844 D48 -1.03996 0.00004 -0.00002 0.00040 0.00038 -1.03958 D49 -0.00030 0.00000 0.00001 0.00016 0.00016 -0.00014 D50 2.10884 0.00004 -0.00008 0.00076 0.00068 2.10953 D51 -2.10501 0.00005 0.00007 0.00051 0.00058 -2.10443 D52 2.10425 -0.00005 -0.00006 -0.00010 -0.00016 2.10409 D53 -2.06979 0.00000 -0.00014 0.00051 0.00036 -2.06943 D54 -0.00046 0.00000 0.00001 0.00025 0.00026 -0.00020 D55 -2.10958 -0.00004 0.00009 -0.00037 -0.00027 -2.10985 D56 -0.00043 0.00000 0.00001 0.00024 0.00025 -0.00019 D57 2.06890 0.00001 0.00016 -0.00002 0.00014 2.06904 D58 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99621 D59 -2.14609 0.00000 -0.00007 0.00080 0.00074 -2.14535 D60 -1.00934 0.00010 0.00009 0.00094 0.00103 -1.00831 D61 2.13228 0.00006 0.00009 0.00094 0.00103 2.13331 D62 3.12525 0.00002 0.00001 0.00026 0.00027 3.12552 D63 -0.01631 -0.00002 0.00001 0.00026 0.00027 -0.01604 D64 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D65 -3.14154 -0.00004 0.00000 -0.00001 -0.00001 -3.14155 D66 3.14150 0.00004 0.00001 0.00002 0.00003 3.14153 D67 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 D68 -0.99546 -0.00003 0.00006 -0.00081 -0.00075 -0.99621 D69 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00831 D70 -3.12520 -0.00001 -0.00001 -0.00028 -0.00029 -3.12549 D71 2.14602 0.00000 0.00007 -0.00077 -0.00071 2.14531 D72 -2.13238 -0.00006 -0.00009 -0.00089 -0.00097 -2.13335 D73 0.01628 0.00002 -0.00001 -0.00024 -0.00024 0.01604 D74 1.08183 0.00002 0.00000 0.00009 0.00010 1.08192 D75 -1.04096 -0.00004 0.00005 -0.00047 -0.00042 -1.04138 D76 -3.07840 0.00000 0.00002 -0.00012 -0.00010 -3.07851 D77 -0.95573 0.00009 0.00009 0.00073 0.00082 -0.95491 D78 -3.07851 0.00004 0.00013 0.00017 0.00030 -3.07822 D79 1.16722 0.00008 0.00010 0.00052 0.00062 1.16784 D80 -3.12002 0.00002 -0.00003 -0.00007 -0.00010 -3.12012 D81 1.04038 -0.00004 0.00001 -0.00063 -0.00062 1.03977 D82 -0.99706 0.00000 -0.00001 -0.00028 -0.00030 -0.99736 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007128 0.001800 NO RMS Displacement 0.001273 0.001200 NO Predicted change in Energy=-5.068028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170396 0.051736 -2.199168 2 6 0 0.488319 1.026980 -0.223711 3 6 0 0.948148 -0.432914 0.044623 4 1 0 2.037409 0.204511 -2.853357 5 1 0 0.318573 -0.324089 -2.784877 6 8 0 1.520746 -0.868596 -1.185503 7 8 0 0.844397 1.279714 -1.580259 8 6 0 -1.214908 0.821434 1.569783 9 6 0 -1.029758 1.151837 0.059019 10 6 0 -1.765100 0.106410 -0.746984 11 6 0 -1.368938 -1.151312 -0.515684 12 6 0 -0.263507 -1.280738 0.506346 13 6 0 -0.754297 -0.640444 1.838633 14 1 0 -2.265881 0.957143 1.842036 15 1 0 -1.366050 2.168352 -0.165348 16 1 0 0.047246 -2.318352 0.659719 17 1 0 0.056350 -0.664507 2.577977 18 1 0 -1.791533 -2.022400 -1.009058 19 1 0 -2.547572 0.377820 -1.450459 20 1 0 1.736766 -0.482212 0.805681 21 1 0 1.033507 1.750102 0.395494 22 1 0 -1.573421 -1.240337 2.246368 23 1 0 -0.635443 1.530662 2.174404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306244 0.000000 3 C 2.306270 1.553942 0.000000 4 H 1.096820 3.160882 3.160868 0.000000 5 H 1.099956 2.900650 2.900738 1.799585 0.000000 6 O 1.413249 2.363082 1.425096 2.049447 2.073573 7 O 1.413241 1.425093 2.363070 2.049418 2.073590 8 C 4.526268 2.481904 2.928875 5.524701 4.756768 9 C 3.339207 1.549220 2.534513 4.334382 3.476218 10 C 3.275511 2.489812 2.877365 4.348047 2.946190 11 C 3.275616 2.877431 2.489765 4.348123 2.946392 12 C 3.339367 2.534519 1.549226 4.334487 3.476513 13 C 4.526301 2.928765 2.481907 5.524703 4.756887 14 H 5.381366 3.443517 3.936107 6.413383 5.452457 15 H 3.879439 2.178261 3.488006 4.760840 3.989003 16 H 3.879694 3.488014 2.178267 4.761018 3.989480 17 H 4.957340 3.301088 2.695704 5.846296 5.380042 18 H 3.806761 3.887572 3.338049 4.798059 3.238880 19 H 3.806597 3.338106 3.887495 4.797938 3.238539 20 H 3.104029 2.212674 1.097067 3.735041 3.863726 21 H 3.104104 1.097064 2.212681 3.735198 3.863698 22 H 5.381522 3.936089 3.443534 6.413492 5.452759 23 H 4.957460 2.695829 3.301418 5.846469 5.380029 6 7 8 9 10 6 O 0.000000 7 O 2.286594 0.000000 8 C 4.234572 3.791243 0.000000 9 C 3.483683 2.493199 1.557515 0.000000 10 C 3.455390 2.980011 2.486237 1.511054 0.000000 11 C 2.979741 3.455728 2.874826 2.397878 1.338771 12 C 2.493145 3.483861 2.540706 2.589336 2.397874 13 C 3.791210 4.234579 1.556127 2.540704 2.874879 14 H 5.180527 4.635730 1.094114 2.178315 2.770839 15 H 4.312466 2.770872 2.201751 1.093954 2.179253 16 H 2.770892 4.312660 3.504213 3.682797 3.338096 17 H 4.043500 4.657461 2.200130 3.289967 3.868767 18 H 3.511921 4.263608 3.882050 3.434657 2.145044 19 H 4.263211 3.512224 3.330863 2.276265 1.086647 20 H 2.039797 3.097324 3.315980 3.298677 3.875605 21 H 3.097505 2.039763 2.701248 2.174442 3.440811 22 H 4.635710 5.180693 2.199364 3.286726 3.287952 23 H 4.657743 4.043563 1.097430 2.184914 3.440803 11 12 13 14 15 11 C 0.000000 12 C 1.511051 0.000000 13 C 2.486278 1.557511 0.000000 14 H 3.287694 3.286591 2.199360 0.000000 15 H 3.338099 3.682797 3.504214 2.511237 0.000000 16 H 2.179251 1.093954 2.201746 4.180586 4.775841 17 H 3.440808 2.184880 1.097432 2.926451 4.192152 18 H 1.086647 2.276265 3.330917 4.151075 4.295961 19 H 2.145047 3.434655 3.882116 3.354920 2.500701 20 H 3.440799 2.174473 2.701374 4.378009 4.194741 21 H 3.875589 3.298564 3.315660 3.688798 2.499470 22 H 2.771042 2.178345 1.094113 2.339211 4.180734 23 H 3.868795 3.290095 2.200130 1.760035 2.532760 16 17 18 19 20 16 H 0.000000 17 H 2.532785 0.000000 18 H 2.500703 4.257390 0.000000 19 H 4.295961 4.908681 2.554895 0.000000 20 H 2.499439 2.449094 4.256096 4.917863 0.000000 21 H 4.194621 3.398294 4.917865 4.256151 2.376143 22 H 2.511202 1.760028 3.355145 4.151378 3.688858 23 H 4.192284 2.336711 4.908690 4.257337 3.398888 21 22 23 21 H 0.000000 22 H 4.377732 0.000000 23 H 2.449095 2.926332 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 2.342044 0.000011 0.285961 2 6 0 0.440913 -0.777032 -0.763164 3 6 0 0.440902 0.776910 -0.763308 4 1 0 3.404596 0.000059 0.013936 5 1 0 2.233785 -0.000013 1.380576 6 8 0 1.728153 1.143298 -0.273775 7 8 0 1.728282 -1.143296 -0.273856 8 6 0 -2.033583 -0.778230 -0.571547 9 6 0 -0.730826 -1.294654 0.108145 10 6 0 -0.633681 -0.669148 1.480220 11 6 0 -0.633779 0.669623 1.480011 12 6 0 -0.730973 1.294682 0.107739 13 6 0 -2.033612 0.777897 -0.571896 14 1 0 -2.901047 -1.169664 -0.031760 15 1 0 -0.712037 -2.387900 0.142724 16 1 0 -0.712310 2.387941 0.141971 17 1 0 -2.092990 1.167958 -1.595949 18 1 0 -0.570159 1.277829 2.378253 19 1 0 -0.569983 -1.277066 2.378653 20 1 0 0.349369 1.187910 -1.776351 21 1 0 0.349204 -1.188232 -1.776107 22 1 0 -2.901197 1.169547 -0.032460 23 1 0 -2.093138 -1.168753 -1.595411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400903 1.1622032 1.0594418 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 674.9023192669 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000436 0.000006 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) = -500.585707229 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 0.000129077 -0.000040935 -0.000437930 2 6 0.000124144 0.000004913 0.000131828 3 6 0.000087311 0.000104926 0.000112787 4 1 0.000005171 0.000021398 0.000112134 5 1 0.000050940 0.000042540 0.000139922 6 8 -0.000144492 -0.000180179 0.000031850 7 8 -0.000229015 0.000067422 -0.000014202 8 6 0.000017798 -0.000042662 -0.000066344 9 6 -0.000057683 0.000021363 0.000056924 10 6 0.000041256 -0.000091349 -0.000005650 11 6 -0.000018355 0.000091520 -0.000038365 12 6 -0.000037882 -0.000027861 0.000065321 13 6 -0.000000825 0.000021623 -0.000076082 14 1 0.000009692 0.000028008 0.000001825 15 1 0.000021927 -0.000015316 0.000010983 16 1 0.000008427 0.000027321 0.000002700 17 1 -0.000009835 -0.000029100 0.000004027 18 1 0.000029490 -0.000037840 0.000005881 19 1 0.000002942 0.000046902 -0.000009786 20 1 -0.000027656 0.000032203 -0.000022739 21 1 -0.000001351 -0.000047961 -0.000007417 22 1 0.000022682 -0.000016318 0.000007898 23 1 -0.000023763 0.000019383 -0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437930 RMS 0.000083759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134741 RMS 0.000032816 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= -6.35D-06 DEPred=-5.07D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5300D-02 Trust test= 1.25D+00 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00721 0.01164 0.01620 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05473 0.06535 0.06675 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08482 0.08780 0.09215 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15302 0.16000 Eigenvalues --- 0.16852 0.18523 0.21838 0.23894 0.24230 Eigenvalues --- 0.25540 0.25943 0.27248 0.28068 0.28843 Eigenvalues --- 0.29998 0.32700 0.32907 0.33020 0.33085 Eigenvalues --- 0.33196 0.33202 0.33358 0.33377 0.33874 Eigenvalues --- 0.34491 0.35559 0.35921 0.36215 0.37130 Eigenvalues --- 0.39085 0.39452 0.52169 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.46912660D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39845 -0.35842 -0.06355 0.02352 Iteration 1 RMS(Cart)= 0.00122676 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R2 2.07861 -0.00013 0.00014 -0.00039 -0.00024 2.07837 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67109 R4 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R5 2.93652 -0.00006 0.00076 -0.00057 0.00020 2.93672 R6 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69276 R7 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R8 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R9 2.69304 0.00006 -0.00031 0.00004 -0.00027 2.69277 R10 2.92761 -0.00001 0.00023 -0.00004 0.00019 2.92780 R11 2.07316 -0.00004 0.00019 -0.00016 0.00003 2.07319 R12 2.94328 -0.00007 -0.00004 -0.00032 -0.00036 2.94292 R13 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R14 2.06758 -0.00001 0.00020 -0.00013 0.00008 2.06765 R15 2.07384 0.00000 0.00009 -0.00005 0.00003 2.07388 R16 2.85548 0.00000 -0.00029 0.00009 -0.00020 2.85528 R17 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R18 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R19 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R20 2.85547 0.00000 -0.00028 0.00009 -0.00019 2.85528 R21 2.05346 0.00002 -0.00017 0.00012 -0.00005 2.05342 R22 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R23 2.06727 -0.00002 0.00019 -0.00013 0.00006 2.06733 R24 2.07385 0.00000 0.00009 -0.00005 0.00003 2.07388 R25 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 A1 1.92001 0.00009 0.00093 0.00018 0.00110 1.92111 A2 1.89922 0.00002 -0.00042 0.00048 0.00007 1.89928 A3 1.89918 0.00002 -0.00041 0.00049 0.00008 1.89926 A4 1.92987 -0.00004 -0.00012 -0.00060 -0.00072 1.92915 A5 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A6 1.88485 -0.00005 0.00012 0.00010 0.00021 1.88506 A7 1.83076 0.00003 0.00003 0.00016 0.00019 1.83095 A8 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A9 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A10 1.98697 -0.00007 -0.00071 -0.00049 -0.00120 1.98578 A11 1.87152 0.00003 0.00003 0.00060 0.00063 1.87215 A12 1.90798 0.00003 0.00047 0.00003 0.00051 1.90849 A13 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A14 1.91152 0.00000 -0.00015 0.00007 -0.00007 1.91144 A15 1.95489 -0.00002 0.00031 -0.00039 -0.00007 1.95482 A16 1.98690 -0.00007 -0.00071 -0.00046 -0.00117 1.98573 A17 1.87156 0.00002 0.00003 0.00058 0.00061 1.87217 A18 1.90802 0.00003 0.00047 0.00002 0.00050 1.90851 A19 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A20 1.89696 0.00001 0.00050 0.00060 0.00109 1.89805 A21 1.90888 0.00000 0.00007 0.00000 0.00007 1.90895 A22 1.90630 -0.00001 0.00001 -0.00007 -0.00006 1.90623 A23 1.91192 -0.00001 0.00014 -0.00027 -0.00012 1.91179 A24 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A25 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A26 1.86497 -0.00001 -0.00017 -0.00012 -0.00029 1.86468 A27 1.85085 0.00002 0.00010 0.00017 0.00027 1.85112 A28 1.90049 -0.00003 -0.00031 -0.00033 -0.00063 1.89986 A29 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A30 1.88891 0.00001 0.00024 0.00016 0.00040 1.88931 A31 1.93854 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A32 1.96479 0.00001 0.00005 0.00014 0.00020 1.96499 A33 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A34 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A35 2.16467 0.00005 0.00001 0.00015 0.00017 2.16484 A36 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A37 2.16467 0.00005 0.00001 0.00016 0.00017 2.16484 A38 2.12109 -0.00004 -0.00007 -0.00010 -0.00017 2.12092 A39 1.90044 -0.00003 -0.00029 -0.00031 -0.00060 1.89983 A40 1.85085 0.00002 0.00011 0.00017 0.00029 1.85114 A41 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A42 1.88896 0.00001 0.00022 0.00014 0.00036 1.88932 A43 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A44 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A45 1.90889 0.00000 0.00006 -0.00001 0.00006 1.90895 A46 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A47 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A48 1.91187 -0.00001 0.00018 -0.00025 -0.00008 1.91180 A49 1.90634 -0.00001 -0.00002 -0.00009 -0.00011 1.90623 A50 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 D1 2.44285 -0.00007 -0.00323 -0.00271 -0.00595 2.43690 D2 -1.72970 0.00003 -0.00243 -0.00256 -0.00499 -1.73469 D3 0.38397 -0.00007 -0.00258 -0.00362 -0.00620 0.37777 D4 -2.44302 0.00007 0.00327 0.00277 0.00604 -2.43698 D5 1.72952 -0.00003 0.00247 0.00262 0.00508 1.73461 D6 -0.38413 0.00007 0.00261 0.00367 0.00628 -0.37785 D7 -0.00023 0.00000 0.00005 0.00007 0.00012 -0.00011 D8 -2.13917 0.00006 0.00095 0.00049 0.00144 -2.13773 D9 2.02410 0.00004 0.00025 0.00066 0.00092 2.02502 D10 2.13880 -0.00006 -0.00087 -0.00037 -0.00124 2.13756 D11 -0.00014 0.00000 0.00004 0.00005 0.00009 -0.00006 D12 -2.12005 -0.00002 -0.00066 0.00022 -0.00044 -2.12049 D13 -2.02451 -0.00004 -0.00016 -0.00054 -0.00070 -2.02521 D14 2.11973 0.00002 0.00074 -0.00012 0.00062 2.12035 D15 -0.00018 0.00000 0.00004 0.00005 0.00010 -0.00008 D16 0.23011 -0.00003 -0.00156 -0.00218 -0.00374 0.22638 D17 -1.85923 -0.00002 -0.00099 -0.00210 -0.00310 -1.86233 D18 2.31124 -0.00003 -0.00117 -0.00226 -0.00343 2.30782 D19 1.08368 -0.00001 -0.00008 -0.00015 -0.00023 1.08345 D20 -0.94539 -0.00002 -0.00026 -0.00027 -0.00053 -0.94592 D21 -3.10382 -0.00001 -0.00008 -0.00015 -0.00023 -3.10405 D22 3.12672 -0.00001 -0.00059 -0.00020 -0.00080 3.12593 D23 1.09765 -0.00002 -0.00078 -0.00031 -0.00109 1.09656 D24 -1.06077 0.00000 -0.00059 -0.00020 -0.00079 -1.06156 D25 -1.06423 0.00000 -0.00068 0.00027 -0.00042 -1.06465 D26 -3.09330 -0.00001 -0.00087 0.00015 -0.00072 -3.09401 D27 1.03146 0.00000 -0.00068 0.00027 -0.00041 1.03105 D28 -0.22974 0.00003 0.00148 0.00205 0.00354 -0.22620 D29 1.85957 0.00002 0.00092 0.00199 0.00292 1.86249 D30 -2.31088 0.00003 0.00109 0.00214 0.00324 -2.30764 D31 0.94560 0.00002 0.00021 0.00020 0.00041 0.94601 D32 -1.08351 0.00001 0.00004 0.00010 0.00014 -1.08337 D33 3.10399 0.00001 0.00003 0.00009 0.00012 3.10411 D34 -1.09741 0.00002 0.00072 0.00023 0.00095 -1.09646 D35 -3.12651 0.00001 0.00055 0.00013 0.00068 -3.12583 D36 1.06098 0.00000 0.00054 0.00012 0.00066 1.06165 D37 3.09352 0.00001 0.00081 -0.00022 0.00059 3.09411 D38 1.06441 0.00000 0.00064 -0.00032 0.00032 1.06473 D39 -1.03128 0.00000 0.00063 -0.00033 0.00030 -1.03097 D40 -1.08177 0.00001 -0.00012 0.00014 0.00002 -1.08175 D41 0.95511 -0.00001 -0.00031 -0.00007 -0.00038 0.95473 D42 3.12027 0.00001 -0.00009 0.00020 0.00012 3.12039 D43 3.07870 0.00000 -0.00002 -0.00015 -0.00018 3.07852 D44 -1.16761 -0.00002 -0.00021 -0.00037 -0.00058 -1.16819 D45 0.99756 -0.00001 0.00001 -0.00010 -0.00008 0.99748 D46 1.04156 0.00002 0.00009 0.00018 0.00027 1.04184 D47 3.07844 0.00000 -0.00010 -0.00003 -0.00013 3.07831 D48 -1.03958 0.00002 0.00013 0.00024 0.00037 -1.03921 D49 -0.00014 0.00000 0.00006 0.00005 0.00012 -0.00002 D50 2.10953 0.00000 0.00037 -0.00016 0.00021 2.10974 D51 -2.10443 0.00000 0.00013 -0.00001 0.00012 -2.10431 D52 2.10409 0.00000 0.00005 0.00014 0.00018 2.10428 D53 -2.06943 0.00000 0.00035 -0.00007 0.00028 -2.06915 D54 -0.00020 0.00000 0.00011 0.00008 0.00018 -0.00002 D55 -2.10985 0.00000 -0.00020 0.00028 0.00008 -2.10977 D56 -0.00019 0.00000 0.00010 0.00007 0.00017 -0.00001 D57 2.06904 0.00000 -0.00014 0.00022 0.00008 2.06912 D58 0.99621 0.00002 0.00038 0.00018 0.00057 0.99678 D59 -2.14535 0.00002 0.00042 0.00075 0.00118 -2.14418 D60 -1.00831 0.00001 0.00030 0.00007 0.00037 -1.00794 D61 2.13331 0.00000 0.00034 0.00064 0.00098 2.13429 D62 3.12552 0.00000 0.00011 -0.00011 0.00000 3.12552 D63 -0.01604 0.00000 0.00015 0.00046 0.00061 -0.01543 D64 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D65 -3.14155 0.00000 0.00003 0.00058 0.00062 -3.14093 D66 3.14153 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D67 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D68 -0.99621 -0.00002 -0.00039 -0.00018 -0.00057 -0.99678 D69 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D70 -3.12549 0.00000 -0.00011 0.00009 -0.00002 -3.12551 D71 2.14531 -0.00002 -0.00041 -0.00074 -0.00115 2.14416 D72 -2.13335 0.00000 -0.00031 -0.00063 -0.00094 -2.13429 D73 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D74 1.08192 -0.00001 0.00004 -0.00021 -0.00017 1.08175 D75 -1.04138 -0.00002 -0.00019 -0.00026 -0.00045 -1.04183 D76 -3.07851 0.00000 -0.00009 0.00007 -0.00001 -3.07852 D77 -0.95491 0.00001 0.00022 -0.00001 0.00021 -0.95470 D78 -3.07822 0.00000 -0.00002 -0.00005 -0.00007 -3.07829 D79 1.16784 0.00002 0.00009 0.00028 0.00037 1.16821 D80 -3.12012 -0.00001 0.00001 -0.00026 -0.00025 -3.12037 D81 1.03977 -0.00002 -0.00023 -0.00031 -0.00053 1.03923 D82 -0.99736 0.00001 -0.00012 0.00002 -0.00010 -0.99746 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006928 0.001800 NO RMS Displacement 0.001226 0.001200 NO Predicted change in Energy=-1.535275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170951 0.051671 -2.200221 2 6 0 0.487835 1.026873 -0.223969 3 6 0 0.947728 -0.433099 0.044431 4 1 0 2.040326 0.205873 -2.850904 5 1 0 0.321087 -0.324134 -2.788543 6 8 0 1.518053 -0.869855 -1.186204 7 8 0 0.841345 1.278883 -1.581173 8 6 0 -1.214859 0.821470 1.570296 9 6 0 -1.030177 1.151809 0.059658 10 6 0 -1.765193 0.106486 -0.746577 11 6 0 -1.368993 -1.151258 -0.515307 12 6 0 -0.263902 -1.280715 0.506936 13 6 0 -0.754354 -0.640343 1.839087 14 1 0 -2.265751 0.957497 1.842873 15 1 0 -1.366356 2.168430 -0.164553 16 1 0 0.047020 -2.318295 0.660433 17 1 0 0.056381 -0.664720 2.578347 18 1 0 -1.790902 -2.022368 -1.009176 19 1 0 -2.547082 0.378131 -1.450571 20 1 0 1.737101 -0.482181 0.804741 21 1 0 1.033871 1.750078 0.394421 22 1 0 -1.573385 -1.240311 2.247013 23 1 0 -0.635293 1.530881 2.174640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307214 0.000000 3 C 2.307226 1.554046 0.000000 4 H 1.096805 3.159914 3.159909 0.000000 5 H 1.099827 2.903457 2.903497 1.800161 0.000000 6 O 1.413478 2.363223 1.424952 2.049680 2.073169 7 O 1.413474 1.424949 2.363216 2.049664 2.073179 8 C 4.527856 2.482085 2.928992 5.524691 4.761409 9 C 3.341006 1.549327 2.534615 4.335223 3.480886 10 C 3.276740 2.489251 2.876941 4.349718 2.950868 11 C 3.276780 2.876968 2.489228 4.349745 2.950950 12 C 3.341071 2.534619 1.549326 4.335263 3.481011 13 C 4.527880 2.928967 2.482102 5.524703 4.761462 14 H 5.383127 3.443674 3.936319 6.413953 5.457501 15 H 3.881049 2.178235 3.488068 4.761681 3.993202 16 H 3.881147 3.488071 2.178233 4.761742 3.993398 17 H 4.958850 3.301608 2.696086 5.845575 5.384197 18 H 3.806941 3.886781 3.337059 4.799514 3.242013 19 H 3.806878 3.337086 3.886750 4.799471 3.241873 20 H 3.104081 2.212726 1.097082 3.732172 3.865458 21 H 3.104117 1.097081 2.212730 3.732246 3.865446 22 H 5.383167 3.936306 3.443686 6.413979 5.457585 23 H 4.958829 2.696065 3.301661 5.845570 5.384137 6 7 8 9 10 6 O 0.000000 7 O 2.287140 0.000000 8 C 4.234110 3.790641 0.000000 9 C 3.483213 2.492202 1.557324 0.000000 10 C 3.453436 2.977433 2.486357 1.510948 0.000000 11 C 2.977302 3.453585 2.874918 2.397811 1.338798 12 C 2.492166 3.483291 2.540519 2.589287 2.397811 13 C 3.790633 4.234131 1.556024 2.540523 2.874928 14 H 5.179933 4.634806 1.094155 2.178131 2.771287 15 H 4.312165 2.769847 2.201580 1.093986 2.179320 16 H 2.769835 4.312243 3.504043 3.682785 3.338167 17 H 4.043564 4.657829 2.200223 3.290012 3.868852 18 H 3.508392 4.260771 3.882386 3.434605 2.145143 19 H 4.260597 3.508539 3.331217 2.276043 1.086622 20 H 2.040131 3.097792 3.316572 3.298924 3.875459 21 H 3.097879 2.040114 2.702181 2.174922 3.440644 22 H 4.634782 5.179987 2.199416 3.286615 3.288197 23 H 4.657865 4.043526 1.097448 2.184669 3.440797 11 12 13 14 15 11 C 0.000000 12 C 1.510949 0.000000 13 C 2.486360 1.557321 0.000000 14 H 3.288166 3.286598 2.199416 0.000000 15 H 3.338168 3.682785 3.504044 2.510981 0.000000 16 H 2.179319 1.093986 2.201579 4.180657 4.775871 17 H 3.440800 2.184669 1.097448 2.926570 4.192186 18 H 1.086622 2.276044 3.331220 4.152019 4.296094 19 H 2.145144 3.434606 3.882398 3.355829 2.500626 20 H 3.440641 2.174938 2.702265 4.378723 4.194844 21 H 3.875450 3.298876 3.316463 3.689676 2.499712 22 H 2.771302 2.178129 1.094155 2.339458 4.180673 23 H 3.868850 3.290021 2.200224 1.759895 2.532340 16 17 18 19 20 16 H 0.000000 17 H 2.532350 0.000000 18 H 2.500625 4.257463 0.000000 19 H 4.296093 4.908945 2.555198 0.000000 20 H 2.499702 2.450269 4.255500 4.917397 0.000000 21 H 4.194794 3.399452 4.917396 4.255521 2.376106 22 H 2.510975 1.759894 3.355845 4.152056 3.689746 23 H 4.192198 2.337104 4.908941 4.257455 3.399602 21 22 23 21 H 0.000000 22 H 4.378620 0.000000 23 H 2.450171 2.926561 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 2.343765 0.000013 0.283871 2 6 0 0.440521 -0.777062 -0.763531 3 6 0 0.440512 0.776984 -0.763618 4 1 0 3.404968 0.000034 0.006688 5 1 0 2.239634 0.000017 1.378758 6 8 0 1.727049 1.143570 -0.272778 7 8 0 1.727116 -1.143570 -0.272788 8 6 0 -2.034074 -0.778092 -0.570854 9 6 0 -0.731179 -1.294638 0.108046 10 6 0 -0.632548 -0.669277 1.479965 11 6 0 -0.632587 0.669521 1.479854 12 6 0 -0.731244 1.294649 0.107831 13 6 0 -2.034104 0.777932 -0.570995 14 1 0 -2.901293 -1.169777 -0.030771 15 1 0 -0.712417 -2.387926 0.142316 16 1 0 -0.712529 2.387944 0.141921 17 1 0 -2.094187 1.168377 -1.594878 18 1 0 -0.567433 1.277796 2.377910 19 1 0 -0.567361 -1.277401 2.378121 20 1 0 0.349246 1.187953 -1.776715 21 1 0 0.349177 -1.188153 -1.776570 22 1 0 -2.901349 1.169681 -0.030999 23 1 0 -2.094156 -1.168727 -1.594663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623277 1.0593464 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 674.9088558638 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000237 0.000006 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) = -500.585709198 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014475 -0.000001317 0.000021785 2 6 0.000045373 -0.000149180 0.000085128 3 6 -0.000055507 0.000165735 0.000026772 4 1 -0.000022316 -0.000000206 0.000039819 5 1 0.000057841 0.000021270 0.000013453 6 8 0.000019628 -0.000106943 -0.000078214 7 8 -0.000039040 0.000067512 -0.000111037 8 6 -0.000040404 0.000014591 -0.000007216 9 6 0.000053969 0.000072701 0.000063710 10 6 0.000019046 -0.000127025 -0.000012661 11 6 -0.000054193 0.000103537 -0.000054872 12 6 0.000078795 -0.000004574 0.000076959 13 6 -0.000024394 -0.000035203 0.000002840 14 1 0.000025318 0.000000484 0.000001285 15 1 0.000011988 -0.000041929 0.000002629 16 1 -0.000013929 0.000039509 -0.000012243 17 1 -0.000008011 -0.000000330 -0.000002776 18 1 0.000002636 -0.000036415 -0.000005807 19 1 -0.000017501 0.000027325 -0.000017561 20 1 -0.000027286 0.000014074 -0.000019020 21 1 -0.000011990 -0.000032617 -0.000010294 22 1 0.000021048 0.000014179 -0.000001156 23 1 -0.000006598 -0.000005181 -0.000001522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165735 RMS 0.000050790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111283 RMS 0.000021408 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= -1.97D-06 DEPred=-1.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1919D-02 Trust test= 1.28D+00 RLast= 1.73D-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 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06881 Eigenvalues --- 0.07492 0.07567 0.07741 0.07923 0.08388 Eigenvalues --- 0.08444 0.08792 0.09269 0.10145 0.10580 Eigenvalues --- 0.11747 0.12150 0.12698 0.15075 0.16000 Eigenvalues --- 0.16846 0.18526 0.21789 0.24090 0.24229 Eigenvalues --- 0.25540 0.25927 0.27387 0.28068 0.28678 Eigenvalues --- 0.30308 0.32829 0.32907 0.33020 0.33152 Eigenvalues --- 0.33196 0.33213 0.33375 0.33383 0.33900 Eigenvalues --- 0.34225 0.35735 0.35933 0.36215 0.37029 Eigenvalues --- 0.39097 0.39555 0.52340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.58204269D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34827 -0.40161 0.04046 0.01287 0.00000 Iteration 1 RMS(Cart)= 0.00072246 RMS(Int)= 0.00000072 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 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R2 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R3 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R5 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R6 2.69276 0.00007 0.00002 0.00001 0.00003 2.69280 R7 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R8 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R9 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R10 2.92780 -0.00002 0.00001 -0.00003 -0.00002 2.92778 R11 2.07319 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R12 2.94292 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R16 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R17 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R18 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R19 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R20 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R21 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R22 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R23 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R24 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R25 2.06765 -0.00002 0.00000 -0.00004 -0.00004 2.06762 A1 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A2 1.89928 -0.00002 0.00004 -0.00026 -0.00023 1.89905 A3 1.89926 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A4 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A5 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A6 1.88506 0.00004 0.00005 0.00046 0.00050 1.88557 A7 1.83095 0.00003 0.00008 0.00020 0.00027 1.83122 A8 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A9 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A10 1.98578 -0.00002 -0.00035 -0.00010 -0.00045 1.98533 A11 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A12 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A13 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A14 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91147 A15 1.95482 -0.00001 -0.00003 -0.00008 -0.00011 1.95470 A16 1.98573 -0.00002 -0.00034 -0.00008 -0.00042 1.98531 A17 1.87217 0.00000 0.00016 -0.00003 0.00013 1.87230 A18 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A19 1.89805 -0.00005 0.00027 -0.00014 0.00012 1.89818 A20 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A21 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90892 A22 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A23 1.91179 0.00000 -0.00005 0.00006 0.00001 1.91180 A24 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A25 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A26 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A27 1.85112 0.00002 0.00010 0.00017 0.00026 1.85138 A28 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A29 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A30 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A31 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A32 1.96499 0.00000 0.00005 -0.00010 -0.00005 1.96494 A33 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A34 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A35 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A36 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A37 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A38 2.12092 -0.00002 -0.00011 -0.00002 -0.00013 2.12079 A39 1.89983 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A40 1.85114 0.00002 0.00010 0.00016 0.00026 1.85140 A41 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A42 1.88932 0.00001 0.00009 0.00008 0.00017 1.88949 A43 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A44 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A47 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A48 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A49 1.90623 0.00001 -0.00004 0.00011 0.00008 1.90631 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86459 D1 2.43690 -0.00001 -0.00159 -0.00145 -0.00305 2.43385 D2 -1.73469 -0.00002 -0.00125 -0.00185 -0.00310 -1.73779 D3 0.37777 0.00000 -0.00169 -0.00126 -0.00295 0.37483 D4 -2.43698 0.00001 0.00162 0.00148 0.00310 -2.43388 D5 1.73461 0.00003 0.00128 0.00188 0.00315 1.73776 D6 -0.37785 0.00001 0.00171 0.00128 0.00300 -0.37485 D7 -0.00011 0.00000 0.00003 0.00004 0.00007 -0.00004 D8 -2.13773 0.00001 0.00039 0.00001 0.00040 -2.13733 D9 2.02502 0.00001 0.00025 0.00007 0.00032 2.02534 D10 2.13756 -0.00001 -0.00034 0.00005 -0.00029 2.13728 D11 -0.00006 0.00000 0.00002 0.00002 0.00004 -0.00002 D12 -2.12049 0.00000 -0.00012 0.00008 -0.00004 -2.12053 D13 -2.02521 -0.00001 -0.00019 -0.00001 -0.00020 -2.02541 D14 2.12035 0.00000 0.00017 -0.00004 0.00013 2.12049 D15 -0.00008 0.00000 0.00003 0.00003 0.00005 -0.00003 D16 0.22638 -0.00001 -0.00102 -0.00083 -0.00184 0.22453 D17 -1.86233 -0.00002 -0.00087 -0.00094 -0.00181 -1.86413 D18 2.30782 -0.00001 -0.00094 -0.00084 -0.00178 2.30604 D19 1.08345 0.00000 -0.00007 -0.00007 -0.00015 1.08330 D20 -0.94592 -0.00002 -0.00016 -0.00017 -0.00033 -0.94625 D21 -3.10405 0.00000 -0.00006 0.00005 -0.00001 -3.10405 D22 3.12593 0.00002 -0.00020 0.00013 -0.00006 3.12586 D23 1.09656 0.00000 -0.00028 0.00004 -0.00024 1.09632 D24 -1.06156 0.00002 -0.00019 0.00026 0.00007 -1.06149 D25 -1.06465 0.00001 -0.00012 0.00002 -0.00009 -1.06474 D26 -3.09401 -0.00001 -0.00020 -0.00007 -0.00027 -3.09429 D27 1.03105 0.00001 -0.00010 0.00015 0.00005 1.03109 D28 -0.22620 0.00001 0.00096 0.00077 0.00173 -0.22447 D29 1.86249 0.00002 0.00082 0.00088 0.00170 1.86419 D30 -2.30764 0.00001 0.00089 0.00078 0.00166 -2.30598 D31 0.94601 0.00002 0.00012 0.00014 0.00026 0.94627 D32 -1.08337 0.00000 0.00005 0.00004 0.00009 -1.08328 D33 3.10411 0.00000 0.00003 -0.00008 -0.00004 3.10407 D34 -1.09646 0.00000 0.00024 -0.00007 0.00017 -1.09629 D35 -3.12583 -0.00002 0.00017 -0.00017 0.00000 -3.12583 D36 1.06165 -0.00002 0.00015 -0.00029 -0.00013 1.06151 D37 3.09411 0.00001 0.00016 0.00004 0.00021 3.09431 D38 1.06473 -0.00001 0.00009 -0.00005 0.00003 1.06477 D39 -1.03097 -0.00001 0.00007 -0.00017 -0.00010 -1.03107 D40 -1.08175 0.00002 0.00003 0.00011 0.00014 -1.08161 D41 0.95473 0.00001 -0.00007 0.00004 -0.00003 0.95470 D42 3.12039 0.00001 0.00006 -0.00002 0.00004 3.12043 D43 3.07852 0.00001 -0.00006 0.00011 0.00006 3.07858 D44 -1.16819 0.00000 -0.00016 0.00005 -0.00011 -1.16830 D45 0.99748 0.00000 -0.00003 -0.00001 -0.00004 0.99743 D46 1.04184 0.00001 0.00011 0.00001 0.00012 1.04196 D47 3.07831 0.00000 0.00001 -0.00005 -0.00005 3.07826 D48 -1.03921 0.00000 0.00013 -0.00011 0.00002 -1.03919 D49 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 D50 2.10974 -0.00001 0.00004 -0.00001 0.00003 2.10977 D51 -2.10431 -0.00001 0.00002 -0.00008 -0.00007 -2.10438 D52 2.10428 0.00001 0.00005 0.00009 0.00014 2.10442 D53 -2.06915 0.00000 0.00006 0.00008 0.00014 -2.06901 D54 -0.00002 0.00000 0.00004 0.00000 0.00005 0.00003 D55 -2.10977 0.00001 0.00003 0.00001 0.00005 -2.10973 D56 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00003 D57 2.06912 0.00000 0.00002 -0.00007 -0.00005 2.06907 D58 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D59 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D60 -1.00794 -0.00001 0.00007 -0.00003 0.00004 -1.00790 D61 2.13429 -0.00001 0.00027 -0.00001 0.00025 2.13454 D62 3.12552 0.00000 -0.00002 -0.00005 -0.00007 3.12545 D63 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D64 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D65 -3.14093 0.00000 0.00020 0.00002 0.00022 -3.14072 D66 3.14093 0.00000 -0.00019 -0.00002 -0.00021 3.14072 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D69 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D70 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D71 2.14416 -0.00001 -0.00034 -0.00013 -0.00047 2.14369 D72 -2.13429 0.00001 -0.00026 0.00001 -0.00024 -2.13453 D73 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D74 1.08175 -0.00002 -0.00007 -0.00010 -0.00017 1.08158 D75 -1.04183 -0.00001 -0.00015 -0.00001 -0.00016 -1.04199 D76 -3.07852 -0.00001 0.00001 -0.00011 -0.00010 -3.07862 D77 -0.95470 -0.00001 0.00003 -0.00005 -0.00001 -0.95472 D78 -3.07829 0.00000 -0.00005 0.00005 0.00000 -3.07829 D79 1.16821 0.00000 0.00011 -0.00006 0.00006 1.16827 D80 -3.12037 -0.00001 -0.00009 0.00002 -0.00007 -3.12044 D81 1.03923 0.00000 -0.00017 0.00011 -0.00006 1.03917 D82 -0.99746 0.00000 -0.00001 0.00001 0.00000 -0.99746 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-3.146741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171333 0.051697 -2.200597 2 6 0 0.487537 1.026616 -0.224243 3 6 0 0.947373 -0.433123 0.044137 4 1 0 2.042016 0.206703 -2.849259 5 1 0 0.322906 -0.324070 -2.790859 6 8 0 1.516876 -0.870578 -1.186651 7 8 0 0.839910 1.278596 -1.581768 8 6 0 -1.214842 0.821503 1.570625 9 6 0 -1.030338 1.151734 0.059997 10 6 0 -1.765421 0.106443 -0.746354 11 6 0 -1.369226 -1.151255 -0.515108 12 6 0 -0.264104 -1.280626 0.507220 13 6 0 -0.754370 -0.640277 1.839390 14 1 0 -2.265642 0.957644 1.843428 15 1 0 -1.366448 2.168329 -0.164227 16 1 0 0.046869 -2.318152 0.660668 17 1 0 0.056445 -0.664665 2.578564 18 1 0 -1.790865 -2.022491 -1.009048 19 1 0 -2.547158 0.378317 -1.450470 20 1 0 1.737067 -0.482017 0.804089 21 1 0 1.034004 1.749769 0.393783 22 1 0 -1.573314 -1.240205 2.247499 23 1 0 -0.635158 1.530911 2.174862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307388 1.553806 0.000000 4 H 1.096758 3.159014 3.159013 0.000000 5 H 1.099744 2.904991 2.905005 1.800131 0.000000 6 O 1.413534 2.363284 1.424970 2.049531 2.073094 7 O 1.413532 1.424968 2.363281 2.049524 2.073098 8 C 4.528637 2.482281 2.929066 5.524535 4.764405 9 C 3.341815 1.549320 2.534435 4.335461 3.483769 10 C 3.277552 2.489004 2.876675 4.350729 2.954057 11 C 3.277561 2.876681 2.488996 4.350734 2.954080 12 C 3.341832 2.534436 1.549317 4.335469 3.483806 13 C 4.528649 2.929069 2.482292 5.524544 4.764422 14 H 5.384021 3.443838 3.936387 6.414137 5.460768 15 H 3.881657 2.178157 3.487797 4.761827 3.995643 16 H 3.881680 3.487797 2.178154 4.761837 3.995697 17 H 4.959490 3.301818 2.696421 5.844916 5.386809 18 H 3.807448 3.886398 3.336650 4.800694 3.244613 19 H 3.807433 3.336660 3.886390 4.800686 3.244574 20 H 3.103715 2.212412 1.097057 3.730185 3.866322 21 H 3.103727 1.097056 2.212414 3.730210 3.866318 22 H 5.384019 3.936381 3.443842 6.414133 5.460769 23 H 4.959448 2.696379 3.301790 5.844876 5.386763 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 C 4.234146 3.790583 0.000000 9 C 3.483127 2.491849 1.557270 0.000000 10 C 3.452811 2.976510 2.486532 1.511021 0.000000 11 C 2.976463 3.452857 2.875047 2.397780 1.338749 12 C 2.491832 3.483150 2.540409 2.589111 2.397782 13 C 3.790583 4.234161 1.555979 2.540413 2.875045 14 H 5.179886 4.634590 1.094137 2.178135 2.771594 15 H 4.312060 2.769306 2.201507 1.093943 2.179317 16 H 2.769292 4.312079 3.503908 3.682565 3.338078 17 H 4.043773 4.658159 2.200183 3.289921 3.868964 18 H 3.507078 4.259831 3.882631 3.434671 2.145231 19 H 4.259778 3.507131 3.331440 2.276055 1.086650 20 H 2.040222 3.097896 3.316702 3.298688 3.875252 21 H 3.097928 2.040215 2.702581 2.174986 3.440525 22 H 4.634574 5.179893 2.199387 3.286542 3.288392 23 H 4.658129 4.043730 1.097449 2.184626 3.440945 11 12 13 14 15 11 C 0.000000 12 C 1.511022 0.000000 13 C 2.486526 1.557268 0.000000 14 H 3.288421 3.286557 2.199388 0.000000 15 H 3.338077 3.682565 3.503910 2.510974 0.000000 16 H 2.179317 1.093943 2.201507 4.180606 4.775607 17 H 3.440947 2.184634 1.097449 2.926499 4.192061 18 H 1.086650 2.276056 3.331432 4.152498 4.296140 19 H 2.145231 3.434673 3.882628 3.356283 2.500527 20 H 3.440526 2.174992 2.702620 4.378873 4.194493 21 H 3.875247 3.298673 3.316682 3.690067 2.499747 22 H 2.771563 2.178126 1.094137 2.339473 4.180588 23 H 3.868954 3.289900 2.200184 1.759819 2.532276 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 2.500526 4.257606 0.000000 19 H 4.296141 4.909142 2.555526 0.000000 20 H 2.499746 2.450840 4.255212 4.917092 0.000000 21 H 4.194478 3.399762 4.917089 4.255217 2.375609 22 H 2.510975 1.759819 3.356248 4.152464 3.690109 23 H 4.192043 2.337058 4.909135 4.257610 3.399757 21 22 23 21 H 0.000000 22 H 4.378849 0.000000 23 H 2.450763 2.926516 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 2.344551 0.000007 0.282752 2 6 0 0.440418 -0.776920 -0.763519 3 6 0 0.440413 0.776886 -0.763556 4 1 0 3.404968 0.000014 0.002763 5 1 0 2.243202 0.000013 1.377816 6 8 0 1.726679 1.143826 -0.272219 7 8 0 1.726704 -1.143825 -0.272213 8 6 0 -2.034361 -0.778016 -0.570689 9 6 0 -0.731366 -1.294554 0.107898 10 6 0 -0.632212 -0.669331 1.479922 11 6 0 -0.632223 0.669418 1.479880 12 6 0 -0.731385 1.294557 0.107817 13 6 0 -2.034378 0.777962 -0.570726 14 1 0 -2.901510 -1.169761 -0.030573 15 1 0 -0.712547 -2.387801 0.142076 16 1 0 -0.712577 2.387806 0.141930 17 1 0 -2.094693 1.168477 -1.594569 18 1 0 -0.566539 1.277835 2.377835 19 1 0 -0.566520 -1.277691 2.377914 20 1 0 0.349296 1.187762 -1.776676 21 1 0 0.349275 -1.187847 -1.776616 22 1 0 -2.901520 1.169712 -0.030603 23 1 0 -2.094638 -1.168581 -1.594516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 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 674.9066160325 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -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 0.000041524 0.000020106 0.000040698 2 6 -0.000000664 -0.000075216 0.000066636 3 6 -0.000049025 0.000078661 0.000037666 4 1 -0.000007768 -0.000007674 -0.000027289 5 1 0.000008248 0.000001668 -0.000006187 6 8 -0.000005880 -0.000000233 -0.000063607 7 8 -0.000000089 -0.000023348 -0.000059875 8 6 -0.000024605 0.000025988 -0.000003353 9 6 0.000036882 0.000042875 0.000029972 10 6 -0.000001522 -0.000048527 -0.000006235 11 6 -0.000027377 0.000033980 -0.000021450 12 6 0.000050336 -0.000002851 0.000037831 13 6 -0.000006039 -0.000034190 0.000007849 14 1 0.000009638 -0.000001317 -0.000005124 15 1 0.000002291 -0.000015976 -0.000002488 16 1 -0.000006900 0.000012606 -0.000007612 17 1 -0.000001859 0.000001031 -0.000005821 18 1 0.000000060 -0.000012192 -0.000002324 19 1 -0.000006478 0.000008537 -0.000006086 20 1 -0.000011183 0.000004043 0.000002239 21 1 -0.000006796 -0.000008841 0.000004651 22 1 0.000007866 0.000004879 -0.000005653 23 1 -0.000000660 -0.000004010 -0.000004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078661 RMS 0.000026894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066667 RMS 0.000011619 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= -4.05D-07 DEPred=-3.15D-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 0.03013 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04593 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05548 0.06535 0.06875 Eigenvalues --- 0.07562 0.07570 0.07741 0.07959 0.08391 Eigenvalues --- 0.08445 0.08785 0.09666 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14615 0.16000 Eigenvalues --- 0.16845 0.18528 0.20205 0.24228 0.24781 Eigenvalues --- 0.25539 0.25809 0.27424 0.28068 0.28579 Eigenvalues --- 0.30131 0.32890 0.32907 0.33020 0.33193 Eigenvalues --- 0.33197 0.33231 0.33336 0.33377 0.33903 Eigenvalues --- 0.34491 0.35086 0.35941 0.36215 0.36339 Eigenvalues --- 0.39103 0.39342 0.51251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19679861D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12450 -0.02556 -0.18787 0.08315 0.00577 Iteration 1 RMS(Cart)= 0.00014338 RMS(Int)= 0.00000017 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 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R2 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R6 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R7 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R8 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R9 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R10 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R11 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R12 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94277 R13 2.94037 0.00002 0.00000 0.00008 0.00008 2.94045 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R16 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R17 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R18 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R19 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R20 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R21 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R22 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R23 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R24 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R25 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A3 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A4 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A5 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A6 1.88557 -0.00002 0.00003 0.00001 0.00004 1.88561 A7 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A8 1.91146 0.00001 0.00002 0.00004 0.00006 1.91152 A9 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A10 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A11 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A12 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A13 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A14 1.91147 0.00001 0.00002 0.00004 0.00005 1.91152 A15 1.95470 0.00000 -0.00006 0.00002 -0.00004 1.95466 A16 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A17 1.87230 0.00001 -0.00001 0.00008 0.00007 1.87237 A18 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A19 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A21 1.90892 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A22 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A23 1.91180 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A25 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A26 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A27 1.85138 0.00000 0.00007 0.00001 0.00008 1.85146 A28 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A29 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A30 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A31 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A32 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96489 A33 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A34 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A35 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A36 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A37 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A38 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A39 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A40 1.85140 0.00000 0.00007 0.00000 0.00007 1.85147 A41 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A42 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A43 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A44 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A47 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A48 1.91181 0.00000 -0.00002 0.00001 -0.00002 1.91180 A49 1.90631 0.00000 0.00003 -0.00002 0.00001 1.90632 A50 1.86459 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 2.43385 0.00001 -0.00034 -0.00007 -0.00041 2.43344 D2 -1.73779 0.00000 -0.00028 -0.00028 -0.00056 -1.73835 D3 0.37483 -0.00001 -0.00041 -0.00027 -0.00068 0.37415 D4 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D5 1.73776 0.00000 0.00029 0.00029 0.00058 1.73834 D6 -0.37485 0.00001 0.00042 0.00027 0.00070 -0.37416 D7 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 D8 -2.13733 0.00000 -0.00003 0.00011 0.00008 -2.13725 D9 2.02534 0.00000 0.00000 0.00011 0.00012 2.02546 D10 2.13728 0.00000 0.00005 -0.00009 -0.00005 2.13723 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 -2.12053 0.00000 0.00004 0.00001 0.00005 -2.12048 D13 -2.02541 0.00000 0.00001 -0.00009 -0.00008 -2.02548 D14 2.12049 0.00000 -0.00003 0.00001 -0.00002 2.12047 D15 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 D16 0.22453 0.00000 -0.00025 -0.00017 -0.00042 0.22411 D17 -1.86413 -0.00001 -0.00031 -0.00016 -0.00046 -1.86460 D18 2.30604 -0.00001 -0.00029 -0.00012 -0.00041 2.30563 D19 1.08330 0.00000 -0.00003 -0.00002 -0.00005 1.08325 D20 -0.94625 0.00000 -0.00005 -0.00001 -0.00006 -0.94630 D21 -3.10405 0.00000 0.00000 0.00005 0.00005 -3.10400 D22 3.12586 0.00000 0.00005 -0.00007 -0.00002 3.12585 D23 1.09632 0.00000 0.00003 -0.00005 -0.00002 1.09629 D24 -1.06149 0.00000 0.00008 0.00001 0.00009 -1.06140 D25 -1.06474 0.00000 0.00003 -0.00005 -0.00001 -1.06475 D26 -3.09429 0.00000 0.00002 -0.00003 -0.00002 -3.09430 D27 1.03109 0.00000 0.00007 0.00002 0.00009 1.03118 D28 -0.22447 0.00000 0.00024 0.00015 0.00038 -0.22409 D29 1.86419 0.00001 0.00029 0.00014 0.00043 1.86462 D30 -2.30598 0.00001 0.00028 0.00009 0.00037 -2.30561 D31 0.94627 0.00000 0.00004 0.00000 0.00004 0.94631 D32 -1.08328 0.00000 0.00002 0.00001 0.00004 -1.08324 D33 3.10407 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D34 -1.09629 0.00000 -0.00004 0.00004 0.00000 -1.09628 D35 -3.12583 0.00000 -0.00006 0.00005 0.00000 -3.12583 D36 1.06151 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D37 3.09431 0.00000 -0.00002 0.00002 0.00000 3.09431 D38 1.06477 0.00000 -0.00004 0.00004 -0.00001 1.06476 D39 -1.03107 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D40 -1.08161 0.00001 0.00005 0.00005 0.00010 -1.08151 D41 0.95470 0.00001 0.00005 -0.00001 0.00005 0.95474 D42 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D43 3.07858 0.00000 0.00000 0.00007 0.00008 3.07866 D44 -1.16830 0.00000 0.00001 0.00002 0.00002 -1.16827 D45 0.99743 0.00000 -0.00002 0.00001 -0.00001 0.99742 D46 1.04196 0.00000 0.00004 0.00003 0.00006 1.04202 D47 3.07826 0.00000 0.00004 -0.00003 0.00001 3.07827 D48 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D49 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D50 2.10977 0.00000 -0.00004 -0.00001 -0.00005 2.10972 D51 -2.10438 0.00000 -0.00004 0.00002 -0.00002 -2.10440 D52 2.10442 0.00000 0.00004 -0.00004 0.00000 2.10442 D53 -2.06901 0.00000 0.00001 -0.00005 -0.00004 -2.06905 D54 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D55 -2.10973 0.00000 0.00003 0.00000 0.00003 -2.10970 D56 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D57 2.06907 0.00000 -0.00001 0.00003 0.00002 2.06908 D58 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D59 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D60 -1.00790 -0.00001 -0.00005 0.00000 -0.00005 -1.00795 D61 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D62 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D63 -0.01529 0.00000 0.00004 -0.00009 -0.00004 -0.01533 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D66 3.14072 0.00000 -0.00008 0.00006 -0.00002 3.14069 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D69 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D70 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D71 2.14369 0.00000 -0.00010 0.00007 -0.00003 2.14366 D72 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D73 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D74 1.08158 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D75 -1.04199 0.00000 -0.00003 -0.00002 -0.00005 -1.04204 D76 -3.07862 0.00000 0.00000 -0.00006 -0.00006 -3.07868 D77 -0.95472 -0.00001 -0.00005 0.00001 -0.00004 -0.95476 D78 -3.07829 0.00000 -0.00004 0.00004 0.00000 -3.07829 D79 1.16827 0.00000 0.00000 -0.00001 -0.00001 1.16826 D80 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D81 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03920 D82 -0.99746 0.00000 0.00002 0.00000 0.00002 -0.99744 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-4.974051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.425 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R8 R(2,21) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,6) 1.425 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R11 R(3,20) 1.0971 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5573 -DE/DX = 0.0 ! ! R13 R(8,13) 1.556 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(8,23) 1.0974 -DE/DX = 0.0 ! ! R16 R(9,10) 1.511 -DE/DX = 0.0 ! ! R17 R(9,15) 1.0939 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R19 R(10,19) 1.0866 -DE/DX = 0.0 ! ! R20 R(11,12) 1.511 -DE/DX = 0.0 ! ! R21 R(11,18) 1.0866 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R23 R(12,16) 1.0939 -DE/DX = 0.0 ! ! R24 R(13,17) 1.0974 -DE/DX = 0.0 ! ! R25 R(13,22) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,6) 108.8077 -DE/DX = 0.0 ! ! A3 A(4,1,7) 108.8074 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5273 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5277 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.035 -DE/DX = 0.0 ! ! A7 A(3,2,7) 104.9214 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.5187 -DE/DX = 0.0 ! ! A9 A(3,2,21) 111.9965 -DE/DX = 0.0 ! ! A10 A(7,2,9) 113.7511 -DE/DX = 0.0 ! ! A11 A(7,2,21) 107.2742 -DE/DX = 0.0 ! ! A12 A(9,2,21) 109.3553 -DE/DX = 0.0 ! ! A13 A(2,3,6) 104.9216 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A15 A(2,3,20) 111.9963 -DE/DX = 0.0 ! ! A16 A(6,3,12) 113.7499 -DE/DX = 0.0 ! ! A17 A(6,3,20) 107.2746 -DE/DX = 0.0 ! ! A18 A(12,3,20) 109.3559 -DE/DX = 0.0 ! ! A19 A(1,6,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,7,2) 108.7575 -DE/DX = 0.0 ! ! A21 A(9,8,13) 109.3728 -DE/DX = 0.0 ! ! A22 A(9,8,14) 109.2242 -DE/DX = 0.0 ! ! A23 A(9,8,23) 109.5381 -DE/DX = 0.0 ! ! A24 A(13,8,14) 110.9801 -DE/DX = 0.0 ! ! A25 A(13,8,23) 110.8462 -DE/DX = 0.0 ! ! A26 A(14,8,23) 106.8328 -DE/DX = 0.0 ! ! A27 A(2,9,8) 106.0763 -DE/DX = 0.0 ! ! A28 A(2,9,10) 108.8347 -DE/DX = 0.0 ! ! A29 A(2,9,15) 109.7826 -DE/DX = 0.0 ! ! A30 A(8,9,10) 108.2599 -DE/DX = 0.0 ! ! A31 A(8,9,15) 111.069 -DE/DX = 0.0 ! ! A32 A(10,9,15) 112.5826 -DE/DX = 0.0 ! ! A33 A(9,10,11) 114.4404 -DE/DX = 0.0 ! ! A34 A(9,10,19) 121.5124 -DE/DX = 0.0 ! ! A35 A(11,10,19) 124.0472 -DE/DX = 0.0 ! ! A36 A(10,11,12) 114.4405 -DE/DX = 0.0 ! ! A37 A(10,11,18) 124.0472 -DE/DX = 0.0 ! ! A38 A(12,11,18) 121.5123 -DE/DX = 0.0 ! ! A39 A(3,12,11) 108.8342 -DE/DX = 0.0 ! ! A40 A(3,12,13) 106.0772 -DE/DX = 0.0 ! ! A41 A(3,12,16) 109.7826 -DE/DX = 0.0 ! ! A42 A(11,12,13) 108.2596 -DE/DX = 0.0 ! ! A43 A(11,12,16) 112.5825 -DE/DX = 0.0 ! ! A44 A(13,12,16) 111.0691 -DE/DX = 0.0 ! ! A45 A(8,13,12) 109.3727 -DE/DX = 0.0 ! ! A46 A(8,13,17) 110.8462 -DE/DX = 0.0 ! ! A47 A(8,13,22) 110.9799 -DE/DX = 0.0 ! ! A48 A(12,13,17) 109.5388 -DE/DX = 0.0 ! ! A49 A(12,13,22) 109.2236 -DE/DX = 0.0 ! ! A50 A(17,13,22) 106.8329 -DE/DX = 0.0 ! ! D1 D(4,1,6,3) 139.4494 -DE/DX = 0.0 ! ! D2 D(5,1,6,3) -99.5679 -DE/DX = 0.0 ! ! D3 D(7,1,6,3) 21.476 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -139.4511 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) 99.5662 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) -21.4775 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) -0.0021 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) -122.4599 -DE/DX = 0.0 ! ! D9 D(7,2,3,20) 116.0435 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 122.4569 -DE/DX = 0.0 ! ! D11 D(9,2,3,12) -0.0009 -DE/DX = 0.0 ! ! D12 D(9,2,3,20) -121.4974 -DE/DX = 0.0 ! ! D13 D(21,2,3,6) -116.0473 -DE/DX = 0.0 ! ! D14 D(21,2,3,12) 121.4949 -DE/DX = 0.0 ! ! D15 D(21,2,3,20) -0.0017 -DE/DX = 0.0 ! ! D16 D(3,2,7,1) 12.8646 -DE/DX = 0.0 ! ! D17 D(9,2,7,1) -106.8071 -DE/DX = 0.0 ! ! D18 D(21,2,7,1) 132.1263 -DE/DX = 0.0 ! ! D19 D(3,2,9,8) 62.0687 -DE/DX = 0.0 ! ! D20 D(3,2,9,10) -54.2159 -DE/DX = 0.0 ! ! D21 D(3,2,9,15) -177.8492 -DE/DX = 0.0 ! ! D22 D(7,2,9,8) 179.0988 -DE/DX = 0.0 ! ! D23 D(7,2,9,10) 62.8143 -DE/DX = 0.0 ! ! D24 D(7,2,9,15) -60.819 -DE/DX = 0.0 ! ! D25 D(21,2,9,8) -61.0049 -DE/DX = 0.0 ! ! D26 D(21,2,9,10) -177.2895 -DE/DX = 0.0 ! ! D27 D(21,2,9,15) 59.0772 -DE/DX = 0.0 ! ! D28 D(2,3,6,1) -12.8612 -DE/DX = 0.0 ! ! D29 D(12,3,6,1) 106.8102 -DE/DX = 0.0 ! ! D30 D(20,3,6,1) -132.1228 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 54.2171 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -62.0673 -DE/DX = 0.0 ! ! D33 D(2,3,12,16) 177.8499 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -62.8126 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -179.097 -DE/DX = 0.0 ! ! D36 D(6,3,12,16) 60.8202 -DE/DX = 0.0 ! ! D37 D(20,3,12,11) 177.291 -DE/DX = 0.0 ! ! D38 D(20,3,12,13) 61.0066 -DE/DX = 0.0 ! ! D39 D(20,3,12,16) -59.0762 -DE/DX = 0.0 ! ! D40 D(13,8,9,2) -61.9717 -DE/DX = 0.0 ! ! D41 D(13,8,9,10) 54.7 -DE/DX = 0.0 ! ! D42 D(13,8,9,15) 178.7874 -DE/DX = 0.0 ! ! D43 D(14,8,9,2) 176.3897 -DE/DX = 0.0 ! ! D44 D(14,8,9,10) -66.9386 -DE/DX = 0.0 ! ! D45 D(14,8,9,15) 57.1488 -DE/DX = 0.0 ! ! D46 D(23,8,9,2) 59.6997 -DE/DX = 0.0 ! ! D47 D(23,8,9,10) 176.3714 -DE/DX = 0.0 ! ! D48 D(23,8,9,15) -59.5413 -DE/DX = 0.0 ! ! D49 D(9,8,13,12) 0.0008 -DE/DX = 0.0 ! ! D50 D(9,8,13,17) 120.8809 -DE/DX = 0.0 ! ! D51 D(9,8,13,22) -120.5718 -DE/DX = 0.0 ! ! D52 D(14,8,13,12) 120.5743 -DE/DX = 0.0 ! ! D53 D(14,8,13,17) -118.5456 -DE/DX = 0.0 ! ! D54 D(14,8,13,22) 0.0017 -DE/DX = 0.0 ! ! D55 D(23,8,13,12) -120.8784 -DE/DX = 0.0 ! ! D56 D(23,8,13,17) 0.0017 -DE/DX = 0.0 ! ! D57 D(23,8,13,22) 118.5489 -DE/DX = 0.0 ! ! D58 D(2,9,10,11) 57.1265 -DE/DX = 0.0 ! ! D59 D(2,9,10,19) -122.8247 -DE/DX = 0.0 ! ! D60 D(8,9,10,11) -57.7487 -DE/DX = 0.0 ! ! D61 D(8,9,10,19) 122.3001 -DE/DX = 0.0 ! ! D62 D(15,9,10,11) 179.0753 -DE/DX = 0.0 ! ! D63 D(15,9,10,19) -0.8759 -DE/DX = 0.0 ! ! D64 D(9,10,11,12) -0.0001 -DE/DX = 0.0 ! ! D65 D(9,10,11,18) -179.9498 -DE/DX = 0.0 ! ! D66 D(19,10,11,12) 179.9497 -DE/DX = 0.0 ! ! D67 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D68 D(10,11,12,3) -57.1267 -DE/DX = 0.0 ! ! D69 D(10,11,12,13) 57.7491 -DE/DX = 0.0 ! ! D70 D(10,11,12,16) -179.075 -DE/DX = 0.0 ! ! D71 D(18,11,12,3) 122.8245 -DE/DX = 0.0 ! ! D72 D(18,11,12,13) -122.2997 -DE/DX = 0.0 ! ! D73 D(18,11,12,16) 0.8761 -DE/DX = 0.0 ! ! D74 D(3,12,13,8) 61.9702 -DE/DX = 0.0 ! ! D75 D(3,12,13,17) -59.7015 -DE/DX = 0.0 ! ! D76 D(3,12,13,22) -176.3917 -DE/DX = 0.0 ! ! D77 D(11,12,13,8) -54.7013 -DE/DX = 0.0 ! ! D78 D(11,12,13,17) -176.373 -DE/DX = 0.0 ! ! D79 D(11,12,13,22) 66.9368 -DE/DX = 0.0 ! ! D80 D(16,12,13,8) -178.7883 -DE/DX = 0.0 ! ! D81 D(16,12,13,17) 59.54 -DE/DX = 0.0 ! ! D82 D(16,12,13,22) -57.1503 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171333 0.051697 -2.200597 2 6 0 0.487537 1.026616 -0.224243 3 6 0 0.947373 -0.433123 0.044137 4 1 0 2.042016 0.206703 -2.849259 5 1 0 0.322906 -0.324070 -2.790859 6 8 0 1.516876 -0.870578 -1.186651 7 8 0 0.839910 1.278596 -1.581768 8 6 0 -1.214842 0.821503 1.570625 9 6 0 -1.030338 1.151734 0.059997 10 6 0 -1.765421 0.106443 -0.746354 11 6 0 -1.369226 -1.151255 -0.515108 12 6 0 -0.264104 -1.280626 0.507220 13 6 0 -0.754370 -0.640277 1.839390 14 1 0 -2.265642 0.957644 1.843428 15 1 0 -1.366448 2.168329 -0.164227 16 1 0 0.046869 -2.318152 0.660668 17 1 0 0.056445 -0.664665 2.578564 18 1 0 -1.790865 -2.022491 -1.009048 19 1 0 -2.547158 0.378317 -1.450470 20 1 0 1.737067 -0.482017 0.804089 21 1 0 1.034004 1.749769 0.393783 22 1 0 -1.573314 -1.240205 2.247499 23 1 0 -0.635158 1.530911 2.174862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307388 1.553806 0.000000 4 H 1.096758 3.159014 3.159013 0.000000 5 H 1.099744 2.904991 2.905005 1.800131 0.000000 6 O 1.413534 2.363284 1.424970 2.049531 2.073094 7 O 1.413532 1.424968 2.363281 2.049524 2.073098 8 C 4.528637 2.482281 2.929066 5.524535 4.764405 9 C 3.341815 1.549320 2.534435 4.335461 3.483769 10 C 3.277552 2.489004 2.876675 4.350729 2.954057 11 C 3.277561 2.876681 2.488996 4.350734 2.954080 12 C 3.341832 2.534436 1.549317 4.335469 3.483806 13 C 4.528649 2.929069 2.482292 5.524544 4.764422 14 H 5.384021 3.443838 3.936387 6.414137 5.460768 15 H 3.881657 2.178157 3.487797 4.761827 3.995643 16 H 3.881680 3.487797 2.178154 4.761837 3.995697 17 H 4.959490 3.301818 2.696421 5.844916 5.386809 18 H 3.807448 3.886398 3.336650 4.800694 3.244613 19 H 3.807433 3.336660 3.886390 4.800686 3.244574 20 H 3.103715 2.212412 1.097057 3.730185 3.866322 21 H 3.103727 1.097056 2.212414 3.730210 3.866318 22 H 5.384019 3.936381 3.443842 6.414133 5.460769 23 H 4.959448 2.696379 3.301790 5.844876 5.386763 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 C 4.234146 3.790583 0.000000 9 C 3.483127 2.491849 1.557270 0.000000 10 C 3.452811 2.976510 2.486532 1.511021 0.000000 11 C 2.976463 3.452857 2.875047 2.397780 1.338749 12 C 2.491832 3.483150 2.540409 2.589111 2.397782 13 C 3.790583 4.234161 1.555979 2.540413 2.875045 14 H 5.179886 4.634590 1.094137 2.178135 2.771594 15 H 4.312060 2.769306 2.201507 1.093943 2.179317 16 H 2.769292 4.312079 3.503908 3.682565 3.338078 17 H 4.043773 4.658159 2.200183 3.289921 3.868964 18 H 3.507078 4.259831 3.882631 3.434671 2.145231 19 H 4.259778 3.507131 3.331440 2.276055 1.086650 20 H 2.040222 3.097896 3.316702 3.298688 3.875252 21 H 3.097928 2.040215 2.702581 2.174986 3.440525 22 H 4.634574 5.179893 2.199387 3.286542 3.288392 23 H 4.658129 4.043730 1.097449 2.184626 3.440945 11 12 13 14 15 11 C 0.000000 12 C 1.511022 0.000000 13 C 2.486526 1.557268 0.000000 14 H 3.288421 3.286557 2.199388 0.000000 15 H 3.338077 3.682565 3.503910 2.510974 0.000000 16 H 2.179317 1.093943 2.201507 4.180606 4.775607 17 H 3.440947 2.184634 1.097449 2.926499 4.192061 18 H 1.086650 2.276056 3.331432 4.152498 4.296140 19 H 2.145231 3.434673 3.882628 3.356283 2.500527 20 H 3.440526 2.174992 2.702620 4.378873 4.194493 21 H 3.875247 3.298673 3.316682 3.690067 2.499747 22 H 2.771563 2.178126 1.094137 2.339473 4.180588 23 H 3.868954 3.289900 2.200184 1.759819 2.532276 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 2.500526 4.257606 0.000000 19 H 4.296141 4.909142 2.555526 0.000000 20 H 2.499746 2.450840 4.255212 4.917092 0.000000 21 H 4.194478 3.399762 4.917089 4.255217 2.375609 22 H 2.510975 1.759819 3.356248 4.152464 3.690109 23 H 4.192043 2.337058 4.909135 4.257610 3.399757 21 22 23 21 H 0.000000 22 H 4.378849 0.000000 23 H 2.450763 2.926516 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 2.344551 0.000007 0.282752 2 6 0 0.440418 -0.776920 -0.763519 3 6 0 0.440413 0.776886 -0.763556 4 1 0 3.404968 0.000014 0.002763 5 1 0 2.243202 0.000013 1.377816 6 8 0 1.726679 1.143826 -0.272219 7 8 0 1.726704 -1.143825 -0.272213 8 6 0 -2.034361 -0.778016 -0.570689 9 6 0 -0.731366 -1.294554 0.107898 10 6 0 -0.632212 -0.669331 1.479922 11 6 0 -0.632223 0.669418 1.479880 12 6 0 -0.731385 1.294557 0.107817 13 6 0 -2.034378 0.777962 -0.570726 14 1 0 -2.901510 -1.169761 -0.030573 15 1 0 -0.712547 -2.387801 0.142076 16 1 0 -0.712577 2.387806 0.141930 17 1 0 -2.094693 1.168477 -1.594569 18 1 0 -0.566539 1.277835 2.377835 19 1 0 -0.566520 -1.277691 2.377914 20 1 0 0.349296 1.187762 -1.776676 21 1 0 0.349275 -1.187847 -1.776616 22 1 0 -2.901520 1.169712 -0.030603 23 1 0 -2.094638 -1.168581 -1.594516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 ********************************************************************** 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 0.23840 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 1.95744 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 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00004 0.00040 0.04870 -0.00069 0.00000 3 2PX -0.00002 -0.00019 -0.00080 0.00002 0.00000 4 2PY -0.00044 0.00005 0.00000 0.00000 -0.00016 5 2PZ -0.00002 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00031 -0.00293 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-0.00004 -0.00151 171 2S -0.00201 -0.00104 -0.00456 -0.00076 -0.00588 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 173 2S 0.00006 0.00004 0.00029 0.00001 0.00142 174 16 H 1S -0.00010 -0.00015 -0.00024 -0.00005 -0.00341 175 2S -0.00167 -0.00241 -0.00375 -0.00072 -0.01039 176 17 H 1S 0.02732 0.00018 0.01172 0.08557 0.03240 177 2S 0.00892 0.00015 0.00712 0.05675 0.00322 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 179 2S 0.00007 0.00012 0.00002 0.00020 0.00067 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 182 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00021 183 2S -0.00015 -0.00021 0.00004 0.00015 0.00055 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 185 2S 0.00003 0.00004 -0.00005 -0.00003 0.00070 186 22 H 1S 0.02877 0.06122 0.01187 0.02511 0.03122 187 2S 0.01243 0.03924 0.00703 0.01575 0.00176 188 23 H 1S -0.00013 0.00000 -0.00033 -0.00012 -0.00213 189 2S -0.00226 0.00003 -0.00485 -0.00159 -0.00771 161 162 163 164 165 161 3PX 0.09913 162 3PY 0.00000 0.08829 163 3PZ 0.00000 0.00000 0.08414 164 4XX 0.00000 0.00000 0.00000 0.00126 165 4YY 0.00000 0.00000 0.00000 -0.00010 0.00125 166 4ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00013 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00105 -0.00244 -0.00017 0.00000 0.00002 171 2S -0.00254 -0.00716 -0.00116 0.00001 -0.00009 172 15 H 1S 0.00001 0.00025 0.00000 0.00000 0.00000 173 2S 0.00025 0.00284 0.00003 0.00000 0.00000 174 16 H 1S -0.00191 -0.00067 -0.00056 -0.00001 0.00004 175 2S -0.00556 -0.00389 -0.00161 -0.00032 0.00061 176 17 H 1S 0.00012 0.00743 0.05374 -0.00095 -0.00089 177 2S 0.00017 0.00654 0.05372 -0.00273 -0.00148 178 18 H 1S 0.00010 0.00001 0.00000 0.00000 0.00000 179 2S 0.00101 0.00016 0.00064 0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00006 0.00004 -0.00006 0.00000 0.00000 182 20 H 1S 0.00004 -0.00006 -0.00048 0.00000 0.00000 183 2S 0.00166 0.00006 -0.00117 -0.00009 0.00000 184 21 H 1S 0.00003 -0.00002 -0.00002 0.00000 0.00000 185 2S 0.00032 -0.00041 -0.00016 0.00001 0.00000 186 22 H 1S 0.04124 0.00817 0.01469 0.00251 -0.00082 187 2S 0.04229 0.00723 0.01413 0.00307 -0.00133 188 23 H 1S -0.00001 -0.00234 -0.00101 0.00000 0.00002 189 2S 0.00002 -0.00733 -0.00330 0.00020 -0.00015 166 167 168 169 170 166 4ZZ 0.00143 167 4XY 0.00000 0.00086 168 4XZ 0.00000 0.00000 0.00088 169 4YZ 0.00000 0.00000 0.00000 0.00089 170 14 H 1S 0.00000 0.00004 0.00000 0.00002 0.21494 171 2S 0.00017 0.00021 -0.00002 0.00010 0.11019 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2S 0.00000 -0.00001 0.00000 0.00000 -0.00037 174 16 H 1S 0.00000 0.00004 0.00000 0.00001 0.00000 175 2S -0.00010 0.00012 -0.00002 0.00004 0.00000 176 17 H 1S 0.00567 0.00001 0.00004 0.00198 0.00000 177 2S 0.00562 0.00000 0.00002 0.00044 0.00034 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00007 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00045 0.00149 0.00255 0.00053 -0.00004 187 2S -0.00096 0.00030 0.00053 0.00013 -0.00158 188 23 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00049 189 2S 0.00001 0.00000 0.00000 0.00030 -0.00776 171 172 173 174 175 171 2S 0.14807 172 15 H 1S -0.00046 0.21796 173 2S -0.00173 0.11434 0.16020 174 16 H 1S 0.00000 0.00000 0.00000 0.21796 175 2S -0.00013 0.00000 0.00000 0.11434 0.16020 176 17 H 1S 0.00037 0.00000 0.00000 0.00000 -0.00028 177 2S 0.00357 0.00000 -0.00015 -0.00032 -0.00125 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074 179 2S -0.00001 0.00000 -0.00013 -0.00084 -0.00407 180 19 H 1S 0.00003 -0.00001 -0.00074 0.00000 0.00000 181 2S 0.00046 -0.00084 -0.00407 0.00000 -0.00013 182 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00061 183 2S 0.00002 0.00000 -0.00019 -0.00055 -0.00277 184 21 H 1S 0.00000 -0.00001 -0.00061 0.00000 0.00000 185 2S -0.00023 -0.00055 -0.00277 0.00000 -0.00019 186 22 H 1S -0.00158 0.00000 0.00000 -0.00001 -0.00037 187 2S -0.00666 0.00000 -0.00013 -0.00046 -0.00173 188 23 H 1S -0.00717 0.00000 -0.00028 0.00000 0.00000 189 2S -0.02136 -0.00032 -0.00125 0.00000 -0.00015 176 177 178 179 180 176 17 H 1S 0.21524 177 2S 0.11416 0.16241 178 18 H 1S 0.00000 0.00000 0.21556 179 2S 0.00000 -0.00017 0.11156 0.15352 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21556 181 2S 0.00000 0.00002 -0.00081 -0.00512 0.11156 182 20 H 1S 0.00000 0.00061 0.00000 0.00000 0.00000 183 2S 0.00053 0.00540 0.00000 -0.00017 0.00000 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00041 0.00000 0.00002 0.00000 186 22 H 1S -0.00049 -0.00776 0.00000 0.00002 0.00000 187 2S -0.00717 -0.02136 0.00003 0.00046 0.00000 188 23 H 1S -0.00003 -0.00142 0.00000 0.00000 0.00000 189 2S -0.00142 -0.00581 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.15352 182 20 H 1S 0.00000 0.22177 183 2S 0.00002 0.11748 0.17058 184 21 H 1S 0.00000 -0.00002 -0.00097 0.22177 185 2S -0.00017 -0.00097 -0.00360 0.11748 0.17058 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 -0.00023 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00053 189 2S -0.00017 -0.00001 -0.00041 0.00061 0.00540 186 187 188 189 186 22 H 1S 0.21494 187 2S 0.11019 0.14807 188 23 H 1S 0.00000 0.00037 0.21524 189 2S 0.00034 0.00357 0.11416 0.16241 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71839 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10518 9 3PZ 0.24303 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01077 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54209 47 2S 0.31911 48 5 H 1S 0.54247 49 2S 0.33106 50 6 O 1S 1.99232 51 2S 0.89334 52 2PX 0.87749 53 2PY 0.96182 54 2PZ 1.07858 55 3S 1.01987 56 3PX 0.47568 57 3PY 0.56538 58 3PZ 0.63507 59 4XX 0.00631 60 4YY -0.00268 61 4ZZ -0.01086 62 4XY 0.00775 63 4XZ 0.00335 64 4YZ 0.00529 65 7 O 1S 1.99232 66 2S 0.89334 67 2PX 0.87749 68 2PY 0.96182 69 2PZ 1.07858 70 3S 1.01987 71 3PX 0.47568 72 3PY 0.56538 73 3PZ 0.63507 74 4XX 0.00631 75 4YY -0.00268 76 4ZZ -0.01086 77 4XY 0.00775 78 4XZ 0.00335 79 4YZ 0.00529 80 8 C 1S 1.99223 81 2S 0.68010 82 2PX 0.69711 83 2PY 0.68298 84 2PZ 0.71298 85 3S 0.59657 86 3PX 0.29641 87 3PY 0.27492 88 3PZ 0.31778 89 4XX 0.00155 90 4YY -0.00242 91 4ZZ 0.00533 92 4XY 0.00710 93 4XZ 0.00687 94 4YZ 0.00696 95 9 C 1S 1.99291 96 2S 0.68139 97 2PX 0.68370 98 2PY 0.72317 99 2PZ 0.69257 100 3S 0.58887 101 3PX 0.23186 102 3PY 0.29443 103 3PZ 0.23490 104 4XX -0.00571 105 4YY 0.01097 106 4ZZ -0.00379 107 4XY 0.00546 108 4XZ 0.01077 109 4YZ 0.00647 110 10 C 1S 1.99210 111 2S 0.70555 112 2PX 0.57244 113 2PY 0.76837 114 2PZ 0.71952 115 3S 0.52502 116 3PX 0.42258 117 3PY 0.19649 118 3PZ 0.20269 119 4XX -0.02404 120 4YY 0.00293 121 4ZZ 0.00779 122 4XY 0.00574 123 4XZ 0.00254 124 4YZ 0.01428 125 11 C 1S 1.99210 126 2S 0.70555 127 2PX 0.57244 128 2PY 0.76838 129 2PZ 0.71952 130 3S 0.52502 131 3PX 0.42257 132 3PY 0.19649 133 3PZ 0.20268 134 4XX -0.02404 135 4YY 0.00293 136 4ZZ 0.00778 137 4XY 0.00574 138 4XZ 0.00254 139 4YZ 0.01428 140 12 C 1S 1.99291 141 2S 0.68139 142 2PX 0.68370 143 2PY 0.72317 144 2PZ 0.69257 145 3S 0.58887 146 3PX 0.23186 147 3PY 0.29443 148 3PZ 0.23490 149 4XX -0.00571 150 4YY 0.01097 151 4ZZ -0.00379 152 4XY 0.00546 153 4XZ 0.01077 154 4YZ 0.00647 155 13 C 1S 1.99223 156 2S 0.68010 157 2PX 0.69711 158 2PY 0.68298 159 2PZ 0.71298 160 3S 0.59657 161 3PX 0.29641 162 3PY 0.27492 163 3PZ 0.31778 164 4XX 0.00155 165 4YY -0.00242 166 4ZZ 0.00533 167 4XY 0.00710 168 4XZ 0.00687 169 4YZ 0.00696 170 14 H 1S 0.53091 171 2S 0.32221 172 15 H 1S 0.53453 173 2S 0.33361 174 16 H 1S 0.53453 175 2S 0.33361 176 17 H 1S 0.53120 177 2S 0.33293 178 18 H 1S 0.53063 179 2S 0.33829 180 19 H 1S 0.53063 181 2S 0.33829 182 20 H 1S 0.53916 183 2S 0.32744 184 21 H 1S 0.53916 185 2S 0.32744 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53121 189 2S 0.33293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059602 0.364983 0.358832 0.264797 2 C -0.059601 4.892628 0.331144 0.003253 0.001235 -0.036360 3 C -0.059602 0.331144 4.892630 0.003252 0.001236 0.246285 4 H 0.364983 0.003253 0.003252 0.627353 -0.069858 -0.034085 5 H 0.358832 0.001235 0.001236 -0.069858 0.673620 -0.049626 6 O 0.264797 -0.036360 0.246285 -0.034085 -0.049626 8.247641 7 O 0.264798 0.246287 -0.036361 -0.034085 -0.049625 -0.048661 8 C -0.000047 -0.033795 -0.016249 0.000014 -0.000086 0.000215 9 C 0.000408 0.343218 -0.048107 -0.000444 0.002649 0.000023 10 C 0.001171 -0.026687 -0.028431 0.000368 0.001423 -0.000936 11 C 0.001171 -0.028432 -0.026688 0.000368 0.001422 0.005345 12 C 0.000408 -0.048106 0.343220 -0.000444 0.002649 -0.049863 13 C -0.000047 -0.016249 -0.033795 0.000014 -0.000086 0.002811 14 H 0.000002 0.003783 0.000220 0.000000 0.000001 0.000001 15 H -0.000365 -0.037270 0.005480 -0.000004 0.000090 -0.000065 16 H -0.000365 0.005480 -0.037270 -0.000004 0.000090 0.000432 17 H -0.000008 0.001435 -0.005205 0.000000 -0.000003 0.000069 18 H -0.000082 0.000063 0.002309 -0.000003 0.000313 0.000132 19 H -0.000082 0.002309 0.000063 -0.000003 0.000313 -0.000027 20 H 0.006308 -0.034799 0.365725 0.000260 -0.000527 -0.041649 21 H 0.006309 0.365726 -0.034798 0.000260 -0.000527 0.002296 22 H 0.000002 0.000220 0.003783 0.000000 0.000001 -0.000061 23 H -0.000008 -0.005206 0.001435 0.000000 -0.000003 0.000001 7 8 9 10 11 12 1 C 0.264798 -0.000047 0.000408 0.001171 0.001171 0.000408 2 C 0.246287 -0.033795 0.343218 -0.026687 -0.028432 -0.048106 3 C -0.036361 -0.016249 -0.048107 -0.028431 -0.026688 0.343220 4 H -0.034085 0.000014 -0.000444 0.000368 0.000368 -0.000444 5 H -0.049625 -0.000086 0.002649 0.001423 0.001422 0.002649 6 O -0.048661 0.000215 0.000023 -0.000936 0.005345 -0.049863 7 O 8.247635 0.002811 -0.049861 0.005344 -0.000935 0.000024 8 C 0.002811 5.111682 0.327552 -0.029883 -0.030771 -0.043913 9 C -0.049861 0.327552 5.082385 0.360507 -0.045469 0.008009 10 C 0.005344 -0.029883 0.360507 4.941694 0.664726 -0.045470 11 C -0.000935 -0.030771 -0.045469 0.664726 4.941699 0.360504 12 C 0.000024 -0.043913 0.008009 -0.045470 0.360504 5.082382 13 C 0.000215 0.351543 -0.043914 -0.030770 -0.029883 0.327553 14 H -0.000061 0.367222 -0.025571 -0.004543 0.002201 0.001518 15 H 0.000432 -0.036562 0.369219 -0.036686 0.006232 0.000148 16 H -0.000065 0.005288 0.000148 0.006232 -0.036686 0.369220 17 H 0.000001 -0.032473 0.001133 0.000968 0.005205 -0.036318 18 H -0.000027 -0.000116 0.005446 -0.047095 0.367828 -0.042707 19 H 0.000132 0.003026 -0.042708 0.367828 -0.047095 0.005446 20 H 0.002296 0.000491 0.002838 0.000872 0.005960 -0.064674 21 H -0.041650 0.000160 -0.064674 0.005960 0.000872 0.002837 22 H 0.000001 -0.030269 0.001518 0.002201 -0.004543 -0.025572 23 H 0.000069 0.360620 -0.036319 0.005205 0.000968 0.001133 13 14 15 16 17 18 1 C -0.000047 0.000002 -0.000365 -0.000365 -0.000008 -0.000082 2 C -0.016249 0.003783 -0.037270 0.005480 0.001435 0.000063 3 C -0.033795 0.000220 0.005480 -0.037270 -0.005205 0.002309 4 H 0.000014 0.000000 -0.000004 -0.000004 0.000000 -0.000003 5 H -0.000086 0.000001 0.000090 0.000090 -0.000003 0.000313 6 O 0.002811 0.000001 -0.000065 0.000432 0.000069 0.000132 7 O 0.000215 -0.000061 0.000432 -0.000065 0.000001 -0.000027 8 C 0.351543 0.367222 -0.036562 0.005288 -0.032473 -0.000116 9 C -0.043914 -0.025571 0.369219 0.000148 0.001133 0.005446 10 C -0.030770 -0.004543 -0.036686 0.006232 0.000968 -0.047095 11 C -0.029883 0.002201 0.006232 -0.036686 0.005205 0.367828 12 C 0.327553 0.001518 0.000148 0.369220 -0.036318 -0.042707 13 C 5.111679 -0.030269 0.005288 -0.036562 0.360620 0.003026 14 H -0.030269 0.583397 -0.002562 -0.000133 0.004279 -0.000009 15 H 0.005288 -0.002562 0.606830 0.000001 -0.000157 -0.000137 16 H -0.036562 -0.000133 0.000001 0.606830 -0.001859 -0.005661 17 H 0.360620 0.004279 -0.000157 -0.001859 0.605967 -0.000170 18 H 0.003026 -0.000009 -0.000137 -0.005661 -0.000170 0.592201 19 H -0.000116 0.000506 -0.005661 -0.000137 0.000018 -0.006758 20 H 0.000160 0.000020 -0.000193 -0.003932 0.006535 -0.000173 21 H 0.000491 -0.000230 -0.003932 -0.000193 -0.000441 0.000019 22 H 0.367223 -0.009863 -0.000133 -0.002562 -0.036783 0.000506 23 H -0.032473 -0.036783 -0.001858 -0.000157 -0.008683 0.000018 19 20 21 22 23 1 C -0.000082 0.006308 0.006309 0.000002 -0.000008 2 C 0.002309 -0.034799 0.365726 0.000220 -0.005206 3 C 0.000063 0.365725 -0.034798 0.003783 0.001435 4 H -0.000003 0.000260 0.000260 0.000000 0.000000 5 H 0.000313 -0.000527 -0.000527 0.000001 -0.000003 6 O -0.000027 -0.041649 0.002296 -0.000061 0.000001 7 O 0.000132 0.002296 -0.041650 0.000001 0.000069 8 C 0.003026 0.000491 0.000160 -0.030269 0.360620 9 C -0.042708 0.002838 -0.064674 0.001518 -0.036319 10 C 0.367828 0.000872 0.005960 0.002201 0.005205 11 C -0.047095 0.005960 0.000872 -0.004543 0.000968 12 C 0.005446 -0.064674 0.002837 -0.025572 0.001133 13 C -0.000116 0.000160 0.000491 0.367223 -0.032473 14 H 0.000506 0.000020 -0.000230 -0.009863 -0.036783 15 H -0.005661 -0.000193 -0.003932 -0.000133 -0.001858 16 H -0.000137 -0.003932 -0.000193 -0.002562 -0.000157 17 H 0.000018 0.006535 -0.000441 -0.036783 -0.008683 18 H -0.006758 -0.000173 0.000019 0.000506 0.000018 19 H 0.592201 0.000019 -0.000173 -0.000009 -0.000170 20 H 0.000019 0.627301 -0.005568 -0.000230 -0.000441 21 H -0.000173 -0.005568 0.627300 0.000020 0.006536 22 H -0.000009 -0.000230 0.000020 0.583398 0.004279 23 H -0.000170 -0.000441 0.006536 0.004279 0.605968 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129723 4 H 0.138806 5 H 0.126467 6 O -0.508717 7 O -0.508716 8 C -0.276459 9 C -0.147985 10 C -0.113997 11 C -0.113998 12 C -0.147983 13 C -0.276458 14 H 0.146875 15 H 0.131865 16 H 0.131865 17 H 0.135870 18 H 0.131078 19 H 0.131077 20 H 0.133402 21 H 0.133402 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263125 6 O -0.508717 7 O -0.508716 8 C 0.006285 9 C -0.016119 10 C 0.017081 11 C 0.017080 12 C -0.016117 13 C 0.006287 Electronic spatial extent (au): = 1343.1039 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= -6.8157 XXY= 0.0002 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7032 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= 0.0008 XXXZ= 5.4137 YYYX= -0.0003 YYYZ= 0.0003 ZZZX= -2.3189 ZZZY= -0.0002 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066160325D+02 E-N=-2.515053761193D+03 KE= 4.960199753231D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025869 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272571 33 O -0.377141 1.418576 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612204 40 O -0.257652 2.138166 41 O -0.232181 1.732968 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288846 45 V 0.116761 0.925706 46 V 0.126804 1.647532 47 V 0.139418 1.036993 48 V 0.145294 1.227532 49 V 0.145501 1.326051 50 V 0.161939 1.279271 51 V 0.163582 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720921 57 V 0.211609 1.642427 58 V 0.224739 1.678895 59 V 0.228396 1.345004 60 V 0.238405 2.262702 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908812 64 V 0.316902 2.134026 65 V 0.344926 1.940992 66 V 0.412314 2.084116 67 V 0.414580 2.306864 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955142 71 V 0.535601 1.884544 72 V 0.540798 2.627004 73 V 0.559944 2.117042 74 V 0.564685 2.336904 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488704 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706110 93 V 0.854249 2.520607 94 V 0.856024 2.398267 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396609 98 V 0.889500 2.818865 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597603 106 V 1.008644 2.595915 107 V 1.070069 2.655766 108 V 1.107316 2.604104 109 V 1.108403 2.749574 110 V 1.147202 2.600381 111 V 1.178598 2.470600 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147532 136 V 1.878027 3.566522 137 V 1.928309 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447023 141 V 2.013071 3.952877 142 V 2.026601 3.614265 143 V 2.043207 3.410280 144 V 2.045763 3.629242 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626200 149 V 2.218586 3.817082 150 V 2.222345 3.630897 151 V 2.245368 3.718416 152 V 2.250941 3.954270 153 V 2.282064 3.635576 154 V 2.285167 3.656074 155 V 2.310644 3.676156 156 V 2.364173 3.797314 157 V 2.417372 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878590 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204135 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418462 10.691717 185 V 4.422061 10.511260 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199753231D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|6-31G(d)|C9H12O2|PK1615|07- Mar-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,1.1713328716,0. 0516966268,-2.2005974867|C,0.487537131,1.0266158771,-0.2242433366|C,0. 9473729132,-0.4331226775,0.0441369531|H,2.0420163245,0.2067030673,-2.8 492593492|H,0.3229059556,-0.3240701881,-2.7908589729|O,1.5168758605,-0 .8705782751,-1.1866505691|O,0.8399095119,1.2785960436,-1.5817677455|C, -1.2148422608,0.8215034014,1.5706249862|C,-1.0303378504,1.1517338126,0 .0599974392|C,-1.7654213379,0.1064426412,-0.7463536298|C,-1.369226258, -1.1512551556,-0.5151083398|C,-0.2641038217,-1.2806255652,0.5072204841 |C,-0.7543702805,-0.6402766093,1.8393899573|H,-2.2656417538,0.95764409 23,1.8434283685|H,-1.366447505,2.1683285525,-0.1642272694|H,0.04686907 48,-2.3181518928,0.660668125|H,0.0564445805,-0.6646645334,2.5785643958 |H,-1.7908646264,-2.0224912462,-1.0090479436|H,-2.5471579945,0.3783172 383,-1.4504698639|H,1.7370670013,-0.4820170422,0.8040885758|H,1.034003 8391,1.7497692168,0.3937827871|H,-1.5733137637,-1.2402051929,2.2474989 318|H,-0.6351576214,1.5309108185,2.174861503||Version=EM64W-G09RevD.01 |State=1-A|HF=-500.5857096|RMSD=5.879e-009|RMSF=2.689e-005|Dipole=-0.4 413924,-0.0492574,0.4883044|Quadrupole=-0.6634331,-1.0024119,1.665845, 0.4711726,1.4139496,0.9969076|PG=C01 [X(C9H12O2)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 27 minutes 57.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 12:48:44 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1713328716,0.0516966268,-2.2005974867 C,0,0.487537131,1.0266158771,-0.2242433366 C,0,0.9473729132,-0.4331226775,0.0441369531 H,0,2.0420163245,0.2067030673,-2.8492593492 H,0,0.3229059556,-0.3240701881,-2.7908589729 O,0,1.5168758605,-0.8705782751,-1.1866505691 O,0,0.8399095119,1.2785960436,-1.5817677455 C,0,-1.2148422608,0.8215034014,1.5706249862 C,0,-1.0303378504,1.1517338126,0.0599974392 C,0,-1.7654213379,0.1064426412,-0.7463536298 C,0,-1.369226258,-1.1512551556,-0.5151083398 C,0,-0.2641038217,-1.2806255652,0.5072204841 C,0,-0.7543702805,-0.6402766093,1.8393899573 H,0,-2.2656417538,0.9576440923,1.8434283685 H,0,-1.366447505,2.1683285525,-0.1642272694 H,0,0.0468690748,-2.3181518928,0.660668125 H,0,0.0564445805,-0.6646645334,2.5785643958 H,0,-1.7908646264,-2.0224912462,-1.0090479436 H,0,-2.5471579945,0.3783172383,-1.4504698639 H,0,1.7370670013,-0.4820170422,0.8040885758 H,0,1.0340038391,1.7497692168,0.3937827871 H,0,-1.5733137637,-1.2402051929,2.2474989318 H,0,-0.6351576214,1.5309108185,2.174861503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.425 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.5493 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.425 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5493 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.0971 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(8,13) 1.556 calculate D2E/DX2 analytically ! ! R14 R(8,14) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(8,23) 1.0974 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.511 calculate D2E/DX2 analytically ! ! R17 R(9,15) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3387 calculate D2E/DX2 analytically ! ! R19 R(10,19) 1.0866 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R21 R(11,18) 1.0866 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.5573 calculate D2E/DX2 analytically ! ! R23 R(12,16) 1.0939 calculate D2E/DX2 analytically ! ! R24 R(13,17) 1.0974 calculate D2E/DX2 analytically ! ! R25 R(13,22) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,6) 108.8077 calculate D2E/DX2 analytically ! ! A3 A(4,1,7) 108.8074 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 110.5273 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 110.5277 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 108.035 calculate D2E/DX2 analytically ! ! A7 A(3,2,7) 104.9214 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.5187 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 111.9965 calculate D2E/DX2 analytically ! ! A10 A(7,2,9) 113.7511 calculate D2E/DX2 analytically ! ! A11 A(7,2,21) 107.2742 calculate D2E/DX2 analytically ! ! A12 A(9,2,21) 109.3553 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 104.9216 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 109.5189 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 111.9963 calculate D2E/DX2 analytically ! ! A16 A(6,3,12) 113.7499 calculate D2E/DX2 analytically ! ! A17 A(6,3,20) 107.2746 calculate D2E/DX2 analytically ! ! A18 A(12,3,20) 109.3559 calculate D2E/DX2 analytically ! ! A19 A(1,6,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,7,2) 108.7575 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 109.3728 calculate D2E/DX2 analytically ! ! A22 A(9,8,14) 109.2242 calculate D2E/DX2 analytically ! ! A23 A(9,8,23) 109.5381 calculate D2E/DX2 analytically ! ! A24 A(13,8,14) 110.9801 calculate D2E/DX2 analytically ! ! A25 A(13,8,23) 110.8462 calculate D2E/DX2 analytically ! ! A26 A(14,8,23) 106.8328 calculate D2E/DX2 analytically ! ! A27 A(2,9,8) 106.0763 calculate D2E/DX2 analytically ! ! A28 A(2,9,10) 108.8347 calculate D2E/DX2 analytically ! ! A29 A(2,9,15) 109.7826 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 108.2599 calculate D2E/DX2 analytically ! ! A31 A(8,9,15) 111.069 calculate D2E/DX2 analytically ! ! A32 A(10,9,15) 112.5826 calculate D2E/DX2 analytically ! ! A33 A(9,10,11) 114.4404 calculate D2E/DX2 analytically ! ! A34 A(9,10,19) 121.5124 calculate D2E/DX2 analytically ! ! A35 A(11,10,19) 124.0472 calculate D2E/DX2 analytically ! ! A36 A(10,11,12) 114.4405 calculate D2E/DX2 analytically ! ! A37 A(10,11,18) 124.0472 calculate D2E/DX2 analytically ! ! A38 A(12,11,18) 121.5123 calculate D2E/DX2 analytically ! ! A39 A(3,12,11) 108.8342 calculate D2E/DX2 analytically ! ! A40 A(3,12,13) 106.0772 calculate D2E/DX2 analytically ! ! A41 A(3,12,16) 109.7826 calculate D2E/DX2 analytically ! ! A42 A(11,12,13) 108.2596 calculate D2E/DX2 analytically ! ! A43 A(11,12,16) 112.5825 calculate D2E/DX2 analytically ! ! A44 A(13,12,16) 111.0691 calculate D2E/DX2 analytically ! ! A45 A(8,13,12) 109.3727 calculate D2E/DX2 analytically ! ! A46 A(8,13,17) 110.8462 calculate D2E/DX2 analytically ! ! A47 A(8,13,22) 110.9799 calculate D2E/DX2 analytically ! ! A48 A(12,13,17) 109.5388 calculate D2E/DX2 analytically ! ! A49 A(12,13,22) 109.2236 calculate D2E/DX2 analytically ! ! A50 A(17,13,22) 106.8329 calculate D2E/DX2 analytically ! ! D1 D(4,1,6,3) 139.4494 calculate D2E/DX2 analytically ! ! D2 D(5,1,6,3) -99.5679 calculate D2E/DX2 analytically ! ! D3 D(7,1,6,3) 21.476 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,2) -139.4511 calculate D2E/DX2 analytically ! ! D5 D(5,1,7,2) 99.5662 calculate D2E/DX2 analytically ! ! D6 D(6,1,7,2) -21.4775 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,6) -0.0021 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,12) -122.4599 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,20) 116.0435 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 122.4569 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,12) -0.0009 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,20) -121.4974 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,6) -116.0473 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,12) 121.4949 calculate D2E/DX2 analytically ! ! D15 D(21,2,3,20) -0.0017 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,1) 12.8646 calculate D2E/DX2 analytically ! ! D17 D(9,2,7,1) -106.8071 calculate D2E/DX2 analytically ! ! D18 D(21,2,7,1) 132.1263 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,8) 62.0687 calculate D2E/DX2 analytically ! ! D20 D(3,2,9,10) -54.2159 calculate D2E/DX2 analytically ! ! D21 D(3,2,9,15) -177.8492 calculate D2E/DX2 analytically ! ! D22 D(7,2,9,8) 179.0988 calculate D2E/DX2 analytically ! ! D23 D(7,2,9,10) 62.8143 calculate D2E/DX2 analytically ! ! D24 D(7,2,9,15) -60.819 calculate D2E/DX2 analytically ! ! D25 D(21,2,9,8) -61.0049 calculate D2E/DX2 analytically ! ! D26 D(21,2,9,10) -177.2895 calculate D2E/DX2 analytically ! ! D27 D(21,2,9,15) 59.0772 calculate D2E/DX2 analytically ! ! D28 D(2,3,6,1) -12.8612 calculate D2E/DX2 analytically ! ! D29 D(12,3,6,1) 106.8102 calculate D2E/DX2 analytically ! ! D30 D(20,3,6,1) -132.1228 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,11) 54.2171 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,13) -62.0673 calculate D2E/DX2 analytically ! ! D33 D(2,3,12,16) 177.8499 calculate D2E/DX2 analytically ! ! D34 D(6,3,12,11) -62.8126 calculate D2E/DX2 analytically ! ! D35 D(6,3,12,13) -179.097 calculate D2E/DX2 analytically ! ! D36 D(6,3,12,16) 60.8202 calculate D2E/DX2 analytically ! ! D37 D(20,3,12,11) 177.291 calculate D2E/DX2 analytically ! ! D38 D(20,3,12,13) 61.0066 calculate D2E/DX2 analytically ! ! D39 D(20,3,12,16) -59.0762 calculate D2E/DX2 analytically ! ! D40 D(13,8,9,2) -61.9717 calculate D2E/DX2 analytically ! ! D41 D(13,8,9,10) 54.7 calculate D2E/DX2 analytically ! ! D42 D(13,8,9,15) 178.7874 calculate D2E/DX2 analytically ! ! D43 D(14,8,9,2) 176.3897 calculate D2E/DX2 analytically ! ! D44 D(14,8,9,10) -66.9386 calculate D2E/DX2 analytically ! ! D45 D(14,8,9,15) 57.1488 calculate D2E/DX2 analytically ! ! D46 D(23,8,9,2) 59.6997 calculate D2E/DX2 analytically ! ! D47 D(23,8,9,10) 176.3714 calculate D2E/DX2 analytically ! ! D48 D(23,8,9,15) -59.5413 calculate D2E/DX2 analytically ! ! D49 D(9,8,13,12) 0.0008 calculate D2E/DX2 analytically ! ! D50 D(9,8,13,17) 120.8809 calculate D2E/DX2 analytically ! ! D51 D(9,8,13,22) -120.5718 calculate D2E/DX2 analytically ! ! D52 D(14,8,13,12) 120.5743 calculate D2E/DX2 analytically ! ! D53 D(14,8,13,17) -118.5456 calculate D2E/DX2 analytically ! ! D54 D(14,8,13,22) 0.0017 calculate D2E/DX2 analytically ! ! D55 D(23,8,13,12) -120.8784 calculate D2E/DX2 analytically ! ! D56 D(23,8,13,17) 0.0017 calculate D2E/DX2 analytically ! ! D57 D(23,8,13,22) 118.5489 calculate D2E/DX2 analytically ! ! D58 D(2,9,10,11) 57.1265 calculate D2E/DX2 analytically ! ! D59 D(2,9,10,19) -122.8247 calculate D2E/DX2 analytically ! ! D60 D(8,9,10,11) -57.7487 calculate D2E/DX2 analytically ! ! D61 D(8,9,10,19) 122.3001 calculate D2E/DX2 analytically ! ! D62 D(15,9,10,11) 179.0753 calculate D2E/DX2 analytically ! ! D63 D(15,9,10,19) -0.8759 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,12) -0.0001 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,18) -179.9498 calculate D2E/DX2 analytically ! ! D66 D(19,10,11,12) 179.9497 calculate D2E/DX2 analytically ! ! D67 D(19,10,11,18) 0.0 calculate D2E/DX2 analytically ! ! D68 D(10,11,12,3) -57.1267 calculate D2E/DX2 analytically ! ! D69 D(10,11,12,13) 57.7491 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,16) -179.075 calculate D2E/DX2 analytically ! ! D71 D(18,11,12,3) 122.8245 calculate D2E/DX2 analytically ! ! D72 D(18,11,12,13) -122.2997 calculate D2E/DX2 analytically ! ! D73 D(18,11,12,16) 0.8761 calculate D2E/DX2 analytically ! ! D74 D(3,12,13,8) 61.9702 calculate D2E/DX2 analytically ! ! D75 D(3,12,13,17) -59.7015 calculate D2E/DX2 analytically ! ! D76 D(3,12,13,22) -176.3917 calculate D2E/DX2 analytically ! ! D77 D(11,12,13,8) -54.7013 calculate D2E/DX2 analytically ! ! D78 D(11,12,13,17) -176.373 calculate D2E/DX2 analytically ! ! D79 D(11,12,13,22) 66.9368 calculate D2E/DX2 analytically ! ! D80 D(16,12,13,8) -178.7883 calculate D2E/DX2 analytically ! ! D81 D(16,12,13,17) 59.54 calculate D2E/DX2 analytically ! ! D82 D(16,12,13,22) -57.1503 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 1.171333 0.051697 -2.200597 2 6 0 0.487537 1.026616 -0.224243 3 6 0 0.947373 -0.433123 0.044137 4 1 0 2.042016 0.206703 -2.849259 5 1 0 0.322906 -0.324070 -2.790859 6 8 0 1.516876 -0.870578 -1.186651 7 8 0 0.839910 1.278596 -1.581768 8 6 0 -1.214842 0.821503 1.570625 9 6 0 -1.030338 1.151734 0.059997 10 6 0 -1.765421 0.106443 -0.746354 11 6 0 -1.369226 -1.151255 -0.515108 12 6 0 -0.264104 -1.280626 0.507220 13 6 0 -0.754370 -0.640277 1.839390 14 1 0 -2.265642 0.957644 1.843428 15 1 0 -1.366448 2.168329 -0.164227 16 1 0 0.046869 -2.318152 0.660668 17 1 0 0.056445 -0.664665 2.578564 18 1 0 -1.790865 -2.022491 -1.009048 19 1 0 -2.547158 0.378317 -1.450470 20 1 0 1.737067 -0.482017 0.804089 21 1 0 1.034004 1.749769 0.393783 22 1 0 -1.573314 -1.240205 2.247499 23 1 0 -0.635158 1.530911 2.174862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307384 0.000000 3 C 2.307388 1.553806 0.000000 4 H 1.096758 3.159014 3.159013 0.000000 5 H 1.099744 2.904991 2.905005 1.800131 0.000000 6 O 1.413534 2.363284 1.424970 2.049531 2.073094 7 O 1.413532 1.424968 2.363281 2.049524 2.073098 8 C 4.528637 2.482281 2.929066 5.524535 4.764405 9 C 3.341815 1.549320 2.534435 4.335461 3.483769 10 C 3.277552 2.489004 2.876675 4.350729 2.954057 11 C 3.277561 2.876681 2.488996 4.350734 2.954080 12 C 3.341832 2.534436 1.549317 4.335469 3.483806 13 C 4.528649 2.929069 2.482292 5.524544 4.764422 14 H 5.384021 3.443838 3.936387 6.414137 5.460768 15 H 3.881657 2.178157 3.487797 4.761827 3.995643 16 H 3.881680 3.487797 2.178154 4.761837 3.995697 17 H 4.959490 3.301818 2.696421 5.844916 5.386809 18 H 3.807448 3.886398 3.336650 4.800694 3.244613 19 H 3.807433 3.336660 3.886390 4.800686 3.244574 20 H 3.103715 2.212412 1.097057 3.730185 3.866322 21 H 3.103727 1.097056 2.212414 3.730210 3.866318 22 H 5.384019 3.936381 3.443842 6.414133 5.460769 23 H 4.959448 2.696379 3.301790 5.844876 5.386763 6 7 8 9 10 6 O 0.000000 7 O 2.287652 0.000000 8 C 4.234146 3.790583 0.000000 9 C 3.483127 2.491849 1.557270 0.000000 10 C 3.452811 2.976510 2.486532 1.511021 0.000000 11 C 2.976463 3.452857 2.875047 2.397780 1.338749 12 C 2.491832 3.483150 2.540409 2.589111 2.397782 13 C 3.790583 4.234161 1.555979 2.540413 2.875045 14 H 5.179886 4.634590 1.094137 2.178135 2.771594 15 H 4.312060 2.769306 2.201507 1.093943 2.179317 16 H 2.769292 4.312079 3.503908 3.682565 3.338078 17 H 4.043773 4.658159 2.200183 3.289921 3.868964 18 H 3.507078 4.259831 3.882631 3.434671 2.145231 19 H 4.259778 3.507131 3.331440 2.276055 1.086650 20 H 2.040222 3.097896 3.316702 3.298688 3.875252 21 H 3.097928 2.040215 2.702581 2.174986 3.440525 22 H 4.634574 5.179893 2.199387 3.286542 3.288392 23 H 4.658129 4.043730 1.097449 2.184626 3.440945 11 12 13 14 15 11 C 0.000000 12 C 1.511022 0.000000 13 C 2.486526 1.557268 0.000000 14 H 3.288421 3.286557 2.199388 0.000000 15 H 3.338077 3.682565 3.503910 2.510974 0.000000 16 H 2.179317 1.093943 2.201507 4.180606 4.775607 17 H 3.440947 2.184634 1.097449 2.926499 4.192061 18 H 1.086650 2.276056 3.331432 4.152498 4.296140 19 H 2.145231 3.434673 3.882628 3.356283 2.500527 20 H 3.440526 2.174992 2.702620 4.378873 4.194493 21 H 3.875247 3.298673 3.316682 3.690067 2.499747 22 H 2.771563 2.178126 1.094137 2.339473 4.180588 23 H 3.868954 3.289900 2.200184 1.759819 2.532276 16 17 18 19 20 16 H 0.000000 17 H 2.532279 0.000000 18 H 2.500526 4.257606 0.000000 19 H 4.296141 4.909142 2.555526 0.000000 20 H 2.499746 2.450840 4.255212 4.917092 0.000000 21 H 4.194478 3.399762 4.917089 4.255217 2.375609 22 H 2.510975 1.759819 3.356248 4.152464 3.690109 23 H 4.192043 2.337058 4.909135 4.257610 3.399757 21 22 23 21 H 0.000000 22 H 4.378849 0.000000 23 H 2.450763 2.926516 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 2.344551 0.000007 0.282752 2 6 0 0.440418 -0.776920 -0.763519 3 6 0 0.440413 0.776886 -0.763556 4 1 0 3.404968 0.000014 0.002763 5 1 0 2.243202 0.000013 1.377816 6 8 0 1.726679 1.143826 -0.272219 7 8 0 1.726704 -1.143825 -0.272213 8 6 0 -2.034361 -0.778016 -0.570689 9 6 0 -0.731366 -1.294554 0.107898 10 6 0 -0.632212 -0.669331 1.479922 11 6 0 -0.632223 0.669418 1.479880 12 6 0 -0.731385 1.294557 0.107817 13 6 0 -2.034378 0.777962 -0.570726 14 1 0 -2.901510 -1.169761 -0.030573 15 1 0 -0.712547 -2.387801 0.142076 16 1 0 -0.712577 2.387806 0.141930 17 1 0 -2.094693 1.168477 -1.594569 18 1 0 -0.566539 1.277835 2.377835 19 1 0 -0.566520 -1.277691 2.377914 20 1 0 0.349296 1.187762 -1.776676 21 1 0 0.349275 -1.187847 -1.776616 22 1 0 -2.901520 1.169712 -0.030603 23 1 0 -2.094638 -1.168581 -1.594516 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406880 1.1622974 1.0592404 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.430558512472 0.000013921040 0.534323510613 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.430558512472 0.000013921040 0.534323510613 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.430558512472 0.000013921040 0.534323510613 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.430558512472 0.000013921040 0.534323510613 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.832269776836 -1.468166236092 -1.442842520838 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.832269776836 -1.468166236092 -1.442842520838 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.832269776836 -1.468166236092 -1.442842520838 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.832269776836 -1.468166236092 -1.442842520838 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.832259564545 1.468101863897 -1.442911046531 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.832259564545 1.468101863897 -1.442911046531 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.832259564545 1.468101863897 -1.442911046531 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.832259564545 1.468101863897 -1.442911046531 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.434457206833 0.000026141471 0.005221883979 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.434457206833 0.000026141471 0.005221883979 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 4.239037144159 0.000024703624 2.603695277206 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 4.239037144159 0.000024703624 2.603695277206 0.1612777588D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.262951121657 2.161518773940 -0.514418847829 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O6 Shell 18 SP 3 bf 51 - 54 3.262951121657 2.161518773940 -0.514418847829 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O6 Shell 19 SP 1 bf 55 - 58 3.262951121657 2.161518773940 -0.514418847829 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.262951121657 2.161518773940 -0.514418847829 0.8000000000D+00 0.1000000000D+01 Atom O7 Shell 21 S 6 bf 65 - 65 3.262997917989 -2.161516827562 -0.514408325365 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O7 Shell 22 SP 3 bf 66 - 69 3.262997917989 -2.161516827562 -0.514408325365 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O7 Shell 23 SP 1 bf 70 - 73 3.262997917989 -2.161516827562 -0.514408325365 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 24 D 1 bf 74 - 79 3.262997917989 -2.161516827562 -0.514408325365 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -3.844386001798 -1.470237983942 -1.078446197437 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 -3.844386001798 -1.470237983942 -1.078446197437 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 -3.844386001798 -1.470237983942 -1.078446197437 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -3.844386001798 -1.470237983942 -1.078446197437 0.8000000000D+00 0.1000000000D+01 Atom C9 Shell 29 S 6 bf 95 - 95 -1.382081241522 -2.446352634083 0.203898397338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 30 SP 3 bf 96 - 99 -1.382081241522 -2.446352634083 0.203898397338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 31 SP 1 bf 100 - 103 -1.382081241522 -2.446352634083 0.203898397338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 32 D 1 bf 104 - 109 -1.382081241522 -2.446352634083 0.203898397338 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 110 - 110 -1.194708428022 -1.264851976851 2.796646683429 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 111 - 114 -1.194708428022 -1.264851976851 2.796646683429 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 115 - 118 -1.194708428022 -1.264851976851 2.796646683429 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 119 - 124 -1.194708428022 -1.264851976851 2.796646683429 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 125 - 125 -1.194728053478 1.265016843243 2.796568416304 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 38 SP 3 bf 126 - 129 -1.194728053478 1.265016843243 2.796568416304 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 39 SP 1 bf 130 - 133 -1.194728053478 1.265016843243 2.796568416304 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 134 - 139 -1.194728053478 1.265016843243 2.796568416304 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 140 - 140 -1.382117022107 2.446357866056 0.203745037982 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 141 - 144 -1.382117022107 2.446357866056 0.203745037982 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 145 - 148 -1.382117022107 2.446357866056 0.203745037982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 149 - 154 -1.382117022107 2.446357866056 0.203745037982 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 155 - 155 -3.844418107253 1.470135711183 -1.078516285539 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 156 - 159 -3.844418107253 1.470135711183 -1.078516285539 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 160 - 163 -3.844418107253 1.470135711183 -1.078516285539 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 164 - 169 -3.844418107253 1.470135711183 -1.078516285539 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 49 S 3 bf 170 - 170 -5.483058985869 -2.210527870758 -0.057774644816 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 50 S 1 bf 171 - 171 -5.483058985869 -2.210527870758 -0.057774644816 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 51 S 3 bf 172 - 172 -1.346518422261 -4.512290076601 0.268484651402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 52 S 1 bf 173 - 173 -1.346518422261 -4.512290076601 0.268484651402 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.346575247030 4.512299412567 0.268209167614 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.346575247030 4.512299412567 0.268209167614 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -3.958395604109 2.208101460886 -3.013299492165 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -3.958395604109 2.208101460886 -3.013299492165 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.070604040032 2.414757964836 4.493456451749 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.070604040032 2.414757964836 4.493456451749 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.070566893286 -2.414486746752 4.493605593178 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.070566893286 -2.414486746752 4.493605593178 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.660074025006 2.244544656923 -3.357430901346 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.660074025006 2.244544656923 -3.357430901346 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 0.660034177603 -2.244705923385 -3.357317664360 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 0.660034177603 -2.244705923385 -3.357317664360 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.483078386639 2.210434840366 -0.057830826710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.483078386639 2.210434840366 -0.057830826710 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.958291289575 -2.208298380902 -3.013198082116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.958291289575 -2.208298380902 -3.013198082116 0.1612777588D+00 0.1000000000D+01 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 674.9066160325 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Yr 3 comp ts states\Gaussian files\exercise 2\endo\endo product opt freq min B.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. 46 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.32D-13 7.90D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.73D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 397 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 0.23840 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 1.95744 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 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00005 0.00039 0.04870 -0.00069 0.00000 3 2PX -0.00002 -0.00019 -0.00080 0.00002 0.00000 4 2PY -0.00043 0.00006 0.00000 0.00000 -0.00016 5 2PZ -0.00003 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00037 -0.00293 -0.01382 0.00293 0.00000 7 3PX 0.00008 0.00060 0.00078 -0.00182 0.00000 8 3PY 0.00121 -0.00015 0.00000 0.00000 -0.00006 9 3PZ 0.00009 0.00071 -0.00013 -0.00027 0.00000 10 4XX 0.00001 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00005 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00001 0.00008 -0.00879 -0.00011 0.00000 13 4XY 0.00012 -0.00002 0.00000 0.00000 0.00000 14 4XZ 0.00001 0.00007 0.00005 0.00020 0.00000 15 4YZ 0.00014 -0.00002 0.00000 0.00000 -0.00004 16 2 C 1S 0.00001 -0.00001 -0.00018 0.70293 -0.70184 17 2S 0.00013 0.00016 -0.00039 0.03517 -0.03642 18 2PX 0.00028 0.00017 0.00002 0.00041 -0.00029 19 2PY -0.00011 -0.00009 -0.00016 0.00008 0.00005 20 2PZ 0.00011 0.00005 -0.00002 0.00038 -0.00042 21 3S -0.00171 -0.00099 0.00121 -0.01056 0.02514 22 3PX -0.00150 -0.00055 0.00080 0.00035 -0.00035 23 3PY 0.00035 0.00037 0.00052 0.00067 0.00479 24 3PZ -0.00047 -0.00001 0.00087 -0.00144 0.00404 25 4XX 0.00019 0.00009 0.00012 -0.00612 0.00582 26 4YY 0.00010 -0.00001 -0.00007 -0.00644 0.00582 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-0.00004 -0.00151 171 2S -0.00201 -0.00104 -0.00456 -0.00076 -0.00588 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00009 173 2S 0.00006 0.00004 0.00029 0.00001 0.00142 174 16 H 1S -0.00010 -0.00015 -0.00024 -0.00005 -0.00341 175 2S -0.00167 -0.00241 -0.00375 -0.00072 -0.01039 176 17 H 1S 0.02732 0.00018 0.01172 0.08557 0.03240 177 2S 0.00892 0.00015 0.00712 0.05675 0.00322 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 179 2S 0.00007 0.00012 0.00002 0.00020 0.00067 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 -0.00001 -0.00002 182 20 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00021 183 2S -0.00015 -0.00021 0.00004 0.00015 0.00055 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004 185 2S 0.00003 0.00004 -0.00005 -0.00003 0.00070 186 22 H 1S 0.02877 0.06122 0.01187 0.02511 0.03122 187 2S 0.01243 0.03924 0.00703 0.01575 0.00176 188 23 H 1S -0.00013 0.00000 -0.00033 -0.00012 -0.00213 189 2S -0.00226 0.00003 -0.00485 -0.00159 -0.00771 161 162 163 164 165 161 3PX 0.09913 162 3PY 0.00000 0.08829 163 3PZ 0.00000 0.00000 0.08414 164 4XX 0.00000 0.00000 0.00000 0.00126 165 4YY 0.00000 0.00000 0.00000 -0.00010 0.00125 166 4ZZ 0.00000 0.00000 0.00000 -0.00013 -0.00013 167 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 169 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 14 H 1S -0.00105 -0.00244 -0.00017 0.00000 0.00002 171 2S -0.00254 -0.00716 -0.00116 0.00001 -0.00009 172 15 H 1S 0.00001 0.00025 0.00000 0.00000 0.00000 173 2S 0.00025 0.00284 0.00003 0.00000 0.00000 174 16 H 1S -0.00191 -0.00067 -0.00056 -0.00001 0.00004 175 2S -0.00556 -0.00389 -0.00161 -0.00032 0.00061 176 17 H 1S 0.00012 0.00743 0.05374 -0.00095 -0.00089 177 2S 0.00017 0.00654 0.05372 -0.00273 -0.00148 178 18 H 1S 0.00010 0.00001 0.00000 0.00000 0.00000 179 2S 0.00101 0.00016 0.00064 0.00001 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S -0.00006 0.00004 -0.00006 0.00000 0.00000 182 20 H 1S 0.00004 -0.00006 -0.00048 0.00000 0.00000 183 2S 0.00166 0.00006 -0.00117 -0.00009 0.00000 184 21 H 1S 0.00003 -0.00002 -0.00002 0.00000 0.00000 185 2S 0.00032 -0.00041 -0.00016 0.00001 0.00000 186 22 H 1S 0.04124 0.00817 0.01469 0.00251 -0.00082 187 2S 0.04229 0.00723 0.01413 0.00307 -0.00133 188 23 H 1S -0.00001 -0.00234 -0.00101 0.00000 0.00002 189 2S 0.00002 -0.00733 -0.00330 0.00020 -0.00015 166 167 168 169 170 166 4ZZ 0.00143 167 4XY 0.00000 0.00086 168 4XZ 0.00000 0.00000 0.00088 169 4YZ 0.00000 0.00000 0.00000 0.00089 170 14 H 1S 0.00000 0.00004 0.00000 0.00002 0.21494 171 2S 0.00017 0.00021 -0.00002 0.00010 0.11019 172 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 173 2S 0.00000 -0.00001 0.00000 0.00000 -0.00037 174 16 H 1S 0.00000 0.00004 0.00000 0.00001 0.00000 175 2S -0.00010 0.00012 -0.00002 0.00004 0.00000 176 17 H 1S 0.00567 0.00001 0.00004 0.00198 0.00000 177 2S 0.00562 0.00000 0.00002 0.00044 0.00034 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 0.00000 0.00000 0.00002 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 183 2S 0.00007 0.00000 -0.00001 0.00000 0.00000 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00045 0.00149 0.00255 0.00053 -0.00004 187 2S -0.00096 0.00030 0.00053 0.00013 -0.00158 188 23 H 1S 0.00000 0.00000 0.00000 0.00006 -0.00049 189 2S 0.00001 0.00000 0.00000 0.00030 -0.00776 171 172 173 174 175 171 2S 0.14807 172 15 H 1S -0.00046 0.21796 173 2S -0.00173 0.11434 0.16020 174 16 H 1S 0.00000 0.00000 0.00000 0.21796 175 2S -0.00013 0.00000 0.00000 0.11434 0.16020 176 17 H 1S 0.00037 0.00000 0.00000 0.00000 -0.00028 177 2S 0.00357 0.00000 -0.00015 -0.00032 -0.00125 178 18 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074 179 2S -0.00001 0.00000 -0.00013 -0.00084 -0.00407 180 19 H 1S 0.00003 -0.00001 -0.00074 0.00000 0.00000 181 2S 0.00046 -0.00084 -0.00407 0.00000 -0.00013 182 20 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00061 183 2S 0.00002 0.00000 -0.00019 -0.00055 -0.00277 184 21 H 1S 0.00000 -0.00001 -0.00061 0.00000 0.00000 185 2S -0.00023 -0.00055 -0.00277 0.00000 -0.00019 186 22 H 1S -0.00158 0.00000 0.00000 -0.00001 -0.00037 187 2S -0.00666 0.00000 -0.00013 -0.00046 -0.00173 188 23 H 1S -0.00717 0.00000 -0.00028 0.00000 0.00000 189 2S -0.02136 -0.00032 -0.00125 0.00000 -0.00015 176 177 178 179 180 176 17 H 1S 0.21524 177 2S 0.11416 0.16241 178 18 H 1S 0.00000 0.00000 0.21556 179 2S 0.00000 -0.00017 0.11156 0.15352 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00081 0.21556 181 2S 0.00000 0.00002 -0.00081 -0.00512 0.11156 182 20 H 1S 0.00000 0.00061 0.00000 0.00000 0.00000 183 2S 0.00053 0.00540 0.00000 -0.00017 0.00000 184 21 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 185 2S -0.00002 -0.00041 0.00000 0.00002 0.00000 186 22 H 1S -0.00049 -0.00776 0.00000 0.00002 0.00000 187 2S -0.00717 -0.02136 0.00003 0.00046 0.00000 188 23 H 1S -0.00003 -0.00142 0.00000 0.00000 0.00000 189 2S -0.00142 -0.00581 0.00000 0.00002 0.00000 181 182 183 184 185 181 2S 0.15352 182 20 H 1S 0.00000 0.22177 183 2S 0.00002 0.11748 0.17058 184 21 H 1S 0.00000 -0.00002 -0.00097 0.22177 185 2S -0.00017 -0.00097 -0.00360 0.11748 0.17058 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 -0.00023 0.00000 0.00002 188 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00053 189 2S -0.00017 -0.00001 -0.00041 0.00061 0.00540 186 187 188 189 186 22 H 1S 0.21494 187 2S 0.11019 0.14807 188 23 H 1S 0.00000 0.00037 0.21524 189 2S 0.00034 0.00357 0.11416 0.16241 Gross orbital populations: 1 1 1 C 1S 1.99195 2 2S 0.70945 3 2PX 0.71839 4 2PY 0.53872 5 2PZ 0.73217 6 3S 0.44131 7 3PX 0.23053 8 3PY 0.10518 9 3PZ 0.24303 10 4XX 0.01302 11 4YY 0.00460 12 4ZZ 0.01385 13 4XY 0.01904 14 4XZ 0.00722 15 4YZ 0.02011 16 2 C 1S 1.99261 17 2S 0.69756 18 2PX 0.60435 19 2PY 0.70764 20 2PZ 0.71347 21 3S 0.48199 22 3PX 0.13255 23 3PY 0.23491 24 3PZ 0.25930 25 4XX 0.00637 26 4YY -0.00086 27 4ZZ 0.00668 28 4XY 0.01077 29 4XZ 0.01509 30 4YZ 0.00783 31 3 C 1S 1.99261 32 2S 0.69756 33 2PX 0.60435 34 2PY 0.70764 35 2PZ 0.71347 36 3S 0.48199 37 3PX 0.13255 38 3PY 0.23491 39 3PZ 0.25930 40 4XX 0.00637 41 4YY -0.00086 42 4ZZ 0.00668 43 4XY 0.01078 44 4XZ 0.01509 45 4YZ 0.00783 46 4 H 1S 0.54209 47 2S 0.31911 48 5 H 1S 0.54247 49 2S 0.33106 50 6 O 1S 1.99232 51 2S 0.89334 52 2PX 0.87749 53 2PY 0.96182 54 2PZ 1.07858 55 3S 1.01987 56 3PX 0.47568 57 3PY 0.56538 58 3PZ 0.63507 59 4XX 0.00631 60 4YY -0.00268 61 4ZZ -0.01086 62 4XY 0.00775 63 4XZ 0.00335 64 4YZ 0.00529 65 7 O 1S 1.99232 66 2S 0.89334 67 2PX 0.87749 68 2PY 0.96182 69 2PZ 1.07858 70 3S 1.01987 71 3PX 0.47568 72 3PY 0.56538 73 3PZ 0.63507 74 4XX 0.00631 75 4YY -0.00268 76 4ZZ -0.01086 77 4XY 0.00775 78 4XZ 0.00335 79 4YZ 0.00529 80 8 C 1S 1.99223 81 2S 0.68010 82 2PX 0.69711 83 2PY 0.68298 84 2PZ 0.71298 85 3S 0.59657 86 3PX 0.29641 87 3PY 0.27492 88 3PZ 0.31778 89 4XX 0.00155 90 4YY -0.00242 91 4ZZ 0.00533 92 4XY 0.00710 93 4XZ 0.00687 94 4YZ 0.00696 95 9 C 1S 1.99291 96 2S 0.68139 97 2PX 0.68370 98 2PY 0.72317 99 2PZ 0.69257 100 3S 0.58887 101 3PX 0.23186 102 3PY 0.29443 103 3PZ 0.23490 104 4XX -0.00571 105 4YY 0.01097 106 4ZZ -0.00379 107 4XY 0.00546 108 4XZ 0.01077 109 4YZ 0.00647 110 10 C 1S 1.99210 111 2S 0.70555 112 2PX 0.57244 113 2PY 0.76837 114 2PZ 0.71952 115 3S 0.52502 116 3PX 0.42258 117 3PY 0.19649 118 3PZ 0.20269 119 4XX -0.02404 120 4YY 0.00293 121 4ZZ 0.00779 122 4XY 0.00574 123 4XZ 0.00254 124 4YZ 0.01428 125 11 C 1S 1.99210 126 2S 0.70555 127 2PX 0.57244 128 2PY 0.76838 129 2PZ 0.71952 130 3S 0.52502 131 3PX 0.42257 132 3PY 0.19649 133 3PZ 0.20268 134 4XX -0.02404 135 4YY 0.00293 136 4ZZ 0.00778 137 4XY 0.00574 138 4XZ 0.00254 139 4YZ 0.01428 140 12 C 1S 1.99291 141 2S 0.68139 142 2PX 0.68370 143 2PY 0.72317 144 2PZ 0.69257 145 3S 0.58887 146 3PX 0.23186 147 3PY 0.29443 148 3PZ 0.23490 149 4XX -0.00571 150 4YY 0.01097 151 4ZZ -0.00379 152 4XY 0.00546 153 4XZ 0.01077 154 4YZ 0.00647 155 13 C 1S 1.99223 156 2S 0.68010 157 2PX 0.69711 158 2PY 0.68298 159 2PZ 0.71298 160 3S 0.59657 161 3PX 0.29641 162 3PY 0.27492 163 3PZ 0.31778 164 4XX 0.00155 165 4YY -0.00242 166 4ZZ 0.00533 167 4XY 0.00710 168 4XZ 0.00687 169 4YZ 0.00696 170 14 H 1S 0.53091 171 2S 0.32221 172 15 H 1S 0.53453 173 2S 0.33361 174 16 H 1S 0.53453 175 2S 0.33361 176 17 H 1S 0.53120 177 2S 0.33293 178 18 H 1S 0.53063 179 2S 0.33829 180 19 H 1S 0.53063 181 2S 0.33829 182 20 H 1S 0.53916 183 2S 0.32744 184 21 H 1S 0.53916 185 2S 0.32744 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53121 189 2S 0.33293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059602 0.364983 0.358832 0.264797 2 C -0.059601 4.892628 0.331144 0.003253 0.001235 -0.036360 3 C -0.059602 0.331144 4.892630 0.003252 0.001236 0.246285 4 H 0.364983 0.003253 0.003252 0.627353 -0.069858 -0.034085 5 H 0.358832 0.001235 0.001236 -0.069858 0.673620 -0.049626 6 O 0.264797 -0.036360 0.246285 -0.034085 -0.049626 8.247641 7 O 0.264798 0.246287 -0.036361 -0.034085 -0.049625 -0.048661 8 C -0.000047 -0.033795 -0.016249 0.000014 -0.000086 0.000215 9 C 0.000408 0.343218 -0.048107 -0.000444 0.002649 0.000023 10 C 0.001171 -0.026687 -0.028431 0.000368 0.001423 -0.000936 11 C 0.001171 -0.028432 -0.026688 0.000368 0.001422 0.005345 12 C 0.000408 -0.048106 0.343220 -0.000444 0.002649 -0.049863 13 C -0.000047 -0.016249 -0.033795 0.000014 -0.000086 0.002811 14 H 0.000002 0.003783 0.000220 0.000000 0.000001 0.000001 15 H -0.000365 -0.037270 0.005480 -0.000004 0.000090 -0.000065 16 H -0.000365 0.005480 -0.037270 -0.000004 0.000090 0.000432 17 H -0.000008 0.001435 -0.005205 0.000000 -0.000003 0.000069 18 H -0.000082 0.000063 0.002309 -0.000003 0.000313 0.000132 19 H -0.000082 0.002309 0.000063 -0.000003 0.000313 -0.000027 20 H 0.006308 -0.034799 0.365725 0.000260 -0.000527 -0.041649 21 H 0.006309 0.365726 -0.034798 0.000260 -0.000527 0.002296 22 H 0.000002 0.000220 0.003783 0.000000 0.000001 -0.000061 23 H -0.000008 -0.005206 0.001435 0.000000 -0.000003 0.000001 7 8 9 10 11 12 1 C 0.264798 -0.000047 0.000408 0.001171 0.001171 0.000408 2 C 0.246287 -0.033795 0.343218 -0.026687 -0.028432 -0.048106 3 C -0.036361 -0.016249 -0.048107 -0.028431 -0.026688 0.343220 4 H -0.034085 0.000014 -0.000444 0.000368 0.000368 -0.000444 5 H -0.049625 -0.000086 0.002649 0.001423 0.001422 0.002649 6 O -0.048661 0.000215 0.000023 -0.000936 0.005345 -0.049863 7 O 8.247636 0.002811 -0.049861 0.005344 -0.000935 0.000024 8 C 0.002811 5.111682 0.327552 -0.029883 -0.030771 -0.043913 9 C -0.049861 0.327552 5.082385 0.360506 -0.045469 0.008009 10 C 0.005344 -0.029883 0.360506 4.941697 0.664726 -0.045470 11 C -0.000935 -0.030771 -0.045469 0.664726 4.941697 0.360504 12 C 0.000024 -0.043913 0.008009 -0.045470 0.360504 5.082381 13 C 0.000215 0.351543 -0.043914 -0.030770 -0.029883 0.327553 14 H -0.000061 0.367222 -0.025571 -0.004543 0.002201 0.001518 15 H 0.000432 -0.036562 0.369219 -0.036686 0.006232 0.000148 16 H -0.000065 0.005288 0.000148 0.006232 -0.036686 0.369220 17 H 0.000001 -0.032473 0.001133 0.000968 0.005205 -0.036318 18 H -0.000027 -0.000116 0.005446 -0.047095 0.367828 -0.042707 19 H 0.000132 0.003026 -0.042708 0.367828 -0.047095 0.005446 20 H 0.002296 0.000491 0.002838 0.000872 0.005960 -0.064674 21 H -0.041650 0.000160 -0.064674 0.005960 0.000872 0.002837 22 H 0.000001 -0.030269 0.001518 0.002201 -0.004543 -0.025572 23 H 0.000069 0.360620 -0.036319 0.005205 0.000968 0.001133 13 14 15 16 17 18 1 C -0.000047 0.000002 -0.000365 -0.000365 -0.000008 -0.000082 2 C -0.016249 0.003783 -0.037270 0.005480 0.001435 0.000063 3 C -0.033795 0.000220 0.005480 -0.037270 -0.005205 0.002309 4 H 0.000014 0.000000 -0.000004 -0.000004 0.000000 -0.000003 5 H -0.000086 0.000001 0.000090 0.000090 -0.000003 0.000313 6 O 0.002811 0.000001 -0.000065 0.000432 0.000069 0.000132 7 O 0.000215 -0.000061 0.000432 -0.000065 0.000001 -0.000027 8 C 0.351543 0.367222 -0.036562 0.005288 -0.032473 -0.000116 9 C -0.043914 -0.025571 0.369219 0.000148 0.001133 0.005446 10 C -0.030770 -0.004543 -0.036686 0.006232 0.000968 -0.047095 11 C -0.029883 0.002201 0.006232 -0.036686 0.005205 0.367828 12 C 0.327553 0.001518 0.000148 0.369220 -0.036318 -0.042707 13 C 5.111679 -0.030269 0.005288 -0.036562 0.360620 0.003026 14 H -0.030269 0.583397 -0.002562 -0.000133 0.004279 -0.000009 15 H 0.005288 -0.002562 0.606830 0.000001 -0.000157 -0.000137 16 H -0.036562 -0.000133 0.000001 0.606830 -0.001859 -0.005661 17 H 0.360620 0.004279 -0.000157 -0.001859 0.605967 -0.000170 18 H 0.003026 -0.000009 -0.000137 -0.005661 -0.000170 0.592201 19 H -0.000116 0.000506 -0.005661 -0.000137 0.000018 -0.006758 20 H 0.000160 0.000020 -0.000193 -0.003932 0.006535 -0.000173 21 H 0.000491 -0.000230 -0.003932 -0.000193 -0.000441 0.000019 22 H 0.367223 -0.009863 -0.000133 -0.002562 -0.036783 0.000506 23 H -0.032473 -0.036783 -0.001858 -0.000157 -0.008683 0.000018 19 20 21 22 23 1 C -0.000082 0.006308 0.006309 0.000002 -0.000008 2 C 0.002309 -0.034799 0.365726 0.000220 -0.005206 3 C 0.000063 0.365725 -0.034798 0.003783 0.001435 4 H -0.000003 0.000260 0.000260 0.000000 0.000000 5 H 0.000313 -0.000527 -0.000527 0.000001 -0.000003 6 O -0.000027 -0.041649 0.002296 -0.000061 0.000001 7 O 0.000132 0.002296 -0.041650 0.000001 0.000069 8 C 0.003026 0.000491 0.000160 -0.030269 0.360620 9 C -0.042708 0.002838 -0.064674 0.001518 -0.036319 10 C 0.367828 0.000872 0.005960 0.002201 0.005205 11 C -0.047095 0.005960 0.000872 -0.004543 0.000968 12 C 0.005446 -0.064674 0.002837 -0.025572 0.001133 13 C -0.000116 0.000160 0.000491 0.367223 -0.032473 14 H 0.000506 0.000020 -0.000230 -0.009863 -0.036783 15 H -0.005661 -0.000193 -0.003932 -0.000133 -0.001858 16 H -0.000137 -0.003932 -0.000193 -0.002562 -0.000157 17 H 0.000018 0.006535 -0.000441 -0.036783 -0.008683 18 H -0.006758 -0.000173 0.000019 0.000506 0.000018 19 H 0.592201 0.000019 -0.000173 -0.000009 -0.000170 20 H 0.000019 0.627301 -0.005568 -0.000230 -0.000441 21 H -0.000173 -0.005568 0.627300 0.000020 0.006536 22 H -0.000009 -0.000230 0.000020 0.583398 0.004279 23 H -0.000170 -0.000441 0.006536 0.004279 0.605968 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129724 4 H 0.138806 5 H 0.126467 6 O -0.508717 7 O -0.508716 8 C -0.276459 9 C -0.147985 10 C -0.113999 11 C -0.113996 12 C -0.147982 13 C -0.276458 14 H 0.146875 15 H 0.131865 16 H 0.131865 17 H 0.135870 18 H 0.131078 19 H 0.131078 20 H 0.133402 21 H 0.133402 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263125 6 O -0.508717 7 O -0.508716 8 C 0.006285 9 C -0.016119 10 C 0.017079 11 C 0.017082 12 C -0.016117 13 C 0.006287 APT charges: 1 1 C 0.839485 2 C 0.434937 3 C 0.434931 4 H -0.079993 5 H -0.093062 6 O -0.688287 7 O -0.688289 8 C 0.091033 9 C 0.049081 10 C -0.035103 11 C -0.035099 12 C 0.049089 13 C 0.091033 14 H -0.040329 15 H -0.043183 16 H -0.043183 17 H -0.042335 18 H 0.011830 19 H 0.011831 20 H -0.070863 21 H -0.070860 22 H -0.040329 23 H -0.042335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364077 3 C 0.364068 6 O -0.688287 7 O -0.688289 8 C 0.008369 9 C 0.005898 10 C -0.023272 11 C -0.023269 12 C 0.005906 13 C 0.008369 Electronic spatial extent (au): = 1343.1039 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= -6.8157 XXY= 0.0003 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7033 YYYY= -445.6100 ZZZZ= -349.6680 XXXY= 0.0008 XXXZ= 5.4137 YYYX= -0.0003 YYYZ= 0.0004 ZZZX= -2.3189 ZZZY= -0.0001 XXYY= -250.0533 XXZZ= -222.8157 YYZZ= -128.5711 XXYZ= -0.0001 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066160325D+02 E-N=-2.515053761021D+03 KE= 4.960199757270D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025978 2 O -19.147999 29.025870 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894563 7 O -10.192293 15.885560 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611601 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655557 20 O -0.594222 1.496207 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188451 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470878 28 O -0.425411 1.185422 29 O -0.410118 1.247950 30 O -0.400080 1.349450 31 O -0.392427 1.552677 32 O -0.380534 1.272571 33 O -0.377141 1.418576 34 O -0.348714 1.567188 35 O -0.344939 1.574100 36 O -0.325572 2.237088 37 O -0.309059 1.459702 38 O -0.302317 1.580022 39 O -0.261940 1.612203 40 O -0.257652 2.138166 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288846 45 V 0.116761 0.925706 46 V 0.126804 1.647531 47 V 0.139418 1.036993 48 V 0.145294 1.227532 49 V 0.145501 1.326051 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462196 53 V 0.184129 1.231463 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720920 57 V 0.211609 1.642427 58 V 0.224739 1.678895 59 V 0.228396 1.345004 60 V 0.238405 2.262702 61 V 0.239835 1.342936 62 V 0.256816 1.671847 63 V 0.284357 1.908812 64 V 0.316902 2.134026 65 V 0.344926 1.940992 66 V 0.412314 2.084112 67 V 0.414580 2.306869 68 V 0.482693 1.591794 69 V 0.507010 2.120537 70 V 0.527164 1.955142 71 V 0.535601 1.884544 72 V 0.540798 2.627004 73 V 0.559944 2.117042 74 V 0.564685 2.336904 75 V 0.581442 1.864692 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488704 79 V 0.637086 2.072864 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686550 2.258098 84 V 0.708335 2.306677 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483148 89 V 0.817738 2.356045 90 V 0.825673 2.815877 91 V 0.838850 2.570424 92 V 0.841881 2.706111 93 V 0.854249 2.520607 94 V 0.856024 2.398267 95 V 0.857284 2.699940 96 V 0.876614 2.743622 97 V 0.888610 2.396609 98 V 0.889500 2.818865 99 V 0.899358 2.612435 100 V 0.919023 2.545507 101 V 0.931548 2.697235 102 V 0.948392 2.792772 103 V 0.962358 2.762708 104 V 0.964048 2.503743 105 V 0.977223 2.597603 106 V 1.008644 2.595915 107 V 1.070069 2.655765 108 V 1.107316 2.604104 109 V 1.108403 2.749574 110 V 1.147202 2.600381 111 V 1.178598 2.470600 112 V 1.195583 2.769840 113 V 1.215934 2.252884 114 V 1.272005 2.385675 115 V 1.284792 2.421367 116 V 1.300879 2.671123 117 V 1.385274 2.960371 118 V 1.393039 2.854088 119 V 1.479627 2.625837 120 V 1.495971 2.645312 121 V 1.503248 2.698775 122 V 1.566464 2.836015 123 V 1.618787 2.806167 124 V 1.636165 2.820497 125 V 1.681342 2.894474 126 V 1.707063 3.007275 127 V 1.707862 2.953003 128 V 1.712531 3.023379 129 V 1.746573 3.099277 130 V 1.749883 3.004562 131 V 1.761732 3.038214 132 V 1.798944 3.075324 133 V 1.834617 3.160424 134 V 1.851491 3.053068 135 V 1.865302 3.147532 136 V 1.878027 3.566522 137 V 1.928309 3.416690 138 V 1.957435 3.268098 139 V 1.959291 3.421993 140 V 1.999321 3.447023 141 V 2.013071 3.952877 142 V 2.026601 3.614265 143 V 2.043207 3.410279 144 V 2.045763 3.629242 145 V 2.059921 3.704476 146 V 2.110503 3.472697 147 V 2.117961 3.452021 148 V 2.137187 3.626200 149 V 2.218586 3.817082 150 V 2.222345 3.630897 151 V 2.245368 3.718416 152 V 2.250941 3.954270 153 V 2.282064 3.635576 154 V 2.285167 3.656074 155 V 2.310644 3.676156 156 V 2.364174 3.797314 157 V 2.417372 3.754905 158 V 2.420579 3.906935 159 V 2.446787 3.920771 160 V 2.454273 3.866001 161 V 2.483784 3.936187 162 V 2.494379 3.967510 163 V 2.546862 4.033787 164 V 2.589886 4.107257 165 V 2.630360 4.334968 166 V 2.667282 4.166694 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205268 171 V 2.743157 4.380076 172 V 2.819707 4.336333 173 V 2.843540 4.520621 174 V 2.878589 4.677368 175 V 2.888331 4.567136 176 V 2.937283 4.677534 177 V 2.970389 4.504518 178 V 3.145815 5.105371 179 V 4.028668 10.807894 180 V 4.182259 10.211088 181 V 4.204135 10.679779 182 V 4.275298 10.184720 183 V 4.293749 10.399078 184 V 4.418462 10.691717 185 V 4.422060 10.511260 186 V 4.564749 10.565206 187 V 4.570098 10.684282 188 V 4.723816 11.154861 189 V 4.981174 11.893040 Total kinetic energy from orbitals= 4.960199757270D+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 --- -5.8821 -0.0008 -0.0005 0.0006 8.7554 9.7015 Low frequencies --- 82.0111 179.8658 221.6561 Diagonal vibrational polarizability: 11.8387725 3.6652614 7.4612816 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 179.8612 221.6557 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1526 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 2 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 3 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 4 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 5 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 6 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 7 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 8 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 9 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 10 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 11 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 12 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 14 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 15 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 16 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 19 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 20 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 21 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 22 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 23 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 4 5 6 A A A Frequencies -- 223.0777 340.8099 349.4031 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9128 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 -0.12 0.00 0.08 0.00 0.02 2 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 0.08 0.01 -0.04 3 6 0.00 0.00 -0.06 0.06 0.18 0.05 0.08 -0.01 -0.04 4 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 0.08 0.00 0.02 5 1 0.25 0.00 0.06 0.00 -0.02 0.00 0.07 0.00 0.02 6 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 0.07 0.00 0.01 7 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 0.07 0.00 0.01 8 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 -0.09 0.00 0.13 9 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 0.03 0.00 -0.07 10 6 0.20 0.00 -0.12 0.04 0.06 -0.03 -0.12 0.00 -0.07 11 6 0.20 0.00 -0.12 -0.04 0.06 0.03 -0.12 0.00 -0.07 12 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 0.03 0.00 -0.07 13 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 -0.09 0.00 0.13 14 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 0.05 0.00 0.35 15 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 0.04 0.00 -0.08 16 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 0.04 0.00 -0.08 17 1 -0.21 0.00 0.04 -0.16 -0.12 0.06 -0.34 0.00 0.15 18 1 0.44 0.00 -0.14 -0.09 0.03 0.05 -0.37 0.00 -0.05 19 1 0.44 0.00 -0.14 0.09 0.03 -0.05 -0.37 0.00 -0.05 20 1 0.14 0.01 -0.07 0.05 0.27 0.09 0.12 0.00 -0.04 21 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 0.12 0.00 -0.04 22 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 0.05 0.00 0.35 23 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 -0.34 0.00 0.15 7 8 9 A A A Frequencies -- 408.3577 482.8098 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2703 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 2 6 -0.08 0.07 0.05 0.03 0.00 0.10 -0.09 0.04 0.08 3 6 0.08 0.07 -0.05 0.03 0.00 0.10 0.09 0.04 -0.08 4 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 -0.13 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 6 8 0.05 0.10 0.06 0.16 -0.01 -0.05 0.10 0.07 0.03 7 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 -0.10 0.07 -0.03 8 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 0.04 0.08 0.04 9 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 -0.03 -0.05 0.16 10 6 -0.26 -0.03 0.05 0.03 0.00 0.00 0.14 -0.16 0.14 11 6 0.26 -0.03 -0.05 0.03 0.00 0.00 -0.14 -0.16 -0.14 12 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 0.03 -0.05 -0.16 13 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 -0.04 0.08 -0.04 14 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 -0.10 0.07 -0.19 15 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 -0.06 -0.06 -0.05 16 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 0.06 -0.06 0.05 17 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 -0.30 0.09 -0.03 18 1 0.52 0.00 -0.09 0.49 0.00 -0.03 -0.29 -0.03 -0.22 19 1 -0.52 0.00 0.09 0.49 0.00 -0.03 0.29 -0.03 0.22 20 1 0.15 0.04 -0.06 0.04 -0.04 0.09 0.21 -0.03 -0.12 21 1 -0.15 0.04 0.06 0.04 0.04 0.09 -0.21 -0.03 0.12 22 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 0.10 0.07 0.19 23 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 0.30 0.09 0.03 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9139 Red. masses -- 5.7697 4.1347 1.7528 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.08 0.00 0.03 0.00 0.03 2 6 0.08 0.05 -0.19 0.06 0.09 0.06 -0.04 0.01 0.05 3 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 5 1 0.02 0.00 0.01 0.00 -0.04 0.00 0.06 0.00 0.03 6 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 -0.06 -0.01 7 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 0.06 -0.01 8 6 -0.12 0.04 -0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 9 6 0.02 0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 10 6 0.04 0.01 0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 11 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 12 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 13 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 14 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 15 1 0.06 0.30 -0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 16 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 0.01 0.03 0.01 17 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 18 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 19 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 20 1 0.07 0.17 -0.10 0.00 0.05 -0.08 -0.02 -0.05 0.03 21 1 0.07 -0.17 -0.10 0.00 0.05 0.08 -0.02 0.05 0.03 22 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 23 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 13 14 15 A A A Frequencies -- 744.3303 791.6757 812.5854 Red. masses -- 7.1269 2.1583 4.8431 Frc consts -- 2.3264 0.7970 1.8841 IR Inten -- 3.8484 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 0.03 0.00 2 6 0.08 -0.14 0.03 -0.02 0.08 0.15 -0.03 -0.20 -0.09 3 6 0.08 0.14 0.03 -0.02 -0.08 0.15 0.03 -0.20 0.09 4 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 -0.30 0.00 5 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 -0.03 0.00 6 8 0.05 0.40 0.03 -0.02 0.03 -0.02 0.18 0.14 0.04 7 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 -0.18 0.14 -0.04 8 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 0.17 0.05 0.05 9 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 0.06 -0.04 -0.03 10 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 0.04 -0.08 11 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 0.04 0.08 12 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 -0.06 -0.04 0.03 13 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 -0.17 0.05 -0.05 14 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 0.29 -0.05 0.18 15 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 -0.20 -0.05 0.10 16 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 0.20 -0.05 -0.10 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 -0.06 -0.03 -0.09 18 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 0.18 -0.04 0.13 19 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 -0.18 -0.04 -0.13 20 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 0.06 -0.23 0.09 21 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 -0.06 -0.23 -0.09 22 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 -0.29 -0.05 -0.18 23 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 0.06 -0.03 0.09 16 17 18 A A A Frequencies -- 834.7071 859.3931 865.8222 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1444 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 2 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 3 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 4 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 5 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 6 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 7 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 8 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 9 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 10 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 11 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 12 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 13 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 14 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 15 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 16 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 17 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 19 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 20 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 21 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 22 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 23 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 19 20 21 A A A Frequencies -- 916.2204 959.8047 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2330 0.0114 0.7732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 4 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 6 8 0.02 0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 7 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 8 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.02 0.00 0.00 9 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 10 6 -0.01 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 11 6 0.01 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.03 12 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 13 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.02 0.00 0.00 14 1 0.09 0.10 0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 15 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 16 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 17 1 0.42 0.12 0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 -0.08 0.08 -0.05 0.00 0.04 0.17 0.69 -0.04 0.00 19 1 0.08 0.08 0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 20 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 21 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 22 1 -0.09 0.10 -0.15 0.00 0.00 -0.06 0.06 0.02 0.05 23 1 -0.42 0.12 -0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 22 23 24 A A A Frequencies -- 997.5426 999.6209 1003.2438 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8362 2.9155 1.2982 IR Inten -- 52.1174 9.9720 3.6480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 2 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 3 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 4 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 5 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 6 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 7 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 8 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 9 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 10 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 11 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.13 12 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 13 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 14 1 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 15 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 16 1 -0.17 0.05 0.12 0.17 0.00 -0.14 -0.32 -0.07 -0.27 17 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 18 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 19 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 20 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 21 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 22 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 23 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 25 26 27 A A A Frequencies -- 1035.0226 1050.6207 1055.8823 Red. masses -- 3.8593 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1459 8.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 2 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 3 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 4 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 5 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 6 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 7 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 8 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 9 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 10 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 11 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 12 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 13 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 14 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 15 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 16 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 18 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 19 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 20 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 21 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 22 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 23 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 28 29 30 A A A Frequencies -- 1108.7011 1114.8395 1140.4491 Red. masses -- 6.9741 1.7387 2.7902 Frc consts -- 5.0509 1.2732 2.1381 IR Inten -- 18.0134 0.1833 165.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 2 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 3 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 4 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 5 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 6 8 0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 7 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 8 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 9 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 10 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 11 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 12 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 13 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 14 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 15 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 16 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 17 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 18 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 19 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 20 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 21 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 22 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 23 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 31 32 33 A A A Frequencies -- 1152.8560 1175.9758 1195.8861 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4136 112.9497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 3 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 4 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 5 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 6 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 7 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 8 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 9 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 10 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 11 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 12 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 13 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 14 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 15 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 16 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 18 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 19 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 20 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 21 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 22 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 23 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1212.2298 1223.0185 1262.4163 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 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 4 1 0.03 0.00 0.04 0.00 0.71 0.00 0.00 -0.02 0.00 5 1 -0.03 0.00 -0.01 0.00 -0.68 0.00 0.00 0.01 0.00 6 8 -0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 7 8 -0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 8 6 -0.05 0.03 0.01 0.00 0.00 0.00 0.06 0.01 -0.04 9 6 0.07 -0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 10 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.07 0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 13 6 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.06 0.01 0.04 14 1 -0.10 0.06 -0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 15 1 -0.21 -0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 16 1 -0.21 0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 17 1 0.30 0.40 0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 18 1 0.04 0.22 -0.13 0.00 0.01 0.00 0.00 0.03 -0.01 19 1 0.04 -0.22 -0.13 0.00 0.01 0.00 0.00 0.03 0.01 20 1 -0.02 -0.02 -0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 21 1 -0.02 0.02 -0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 22 1 -0.10 -0.06 -0.05 0.00 -0.01 0.00 0.09 0.38 0.01 23 1 0.30 -0.40 0.15 0.00 0.01 0.00 0.06 -0.30 0.08 37 38 39 A A A Frequencies -- 1271.8316 1284.1750 1326.5219 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8272 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.04 0.10 -0.03 0.01 0.00 0.00 0.03 0.08 -0.07 3 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 -0.03 0.08 0.07 4 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.04 0.00 5 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.20 0.00 6 8 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 7 8 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 8 6 0.01 0.01 -0.04 0.04 -0.01 0.06 0.01 -0.03 0.01 9 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 -0.01 0.04 10 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.02 11 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.02 12 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 -0.01 -0.04 13 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 -0.01 -0.03 -0.01 14 1 0.27 -0.32 0.14 0.11 -0.19 0.02 -0.01 -0.01 -0.01 15 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 -0.20 -0.02 -0.13 16 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 0.20 -0.02 0.13 17 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 0.13 0.18 0.06 18 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 0.03 0.01 19 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 0.03 -0.01 20 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 0.01 -0.56 -0.20 21 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 -0.01 -0.56 0.20 22 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 0.01 -0.01 0.01 23 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 -0.13 0.18 -0.06 40 41 42 A A A Frequencies -- 1344.2454 1357.9296 1359.2494 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 -0.01 0.04 -0.03 -0.01 -0.05 0.02 0.03 3 6 0.01 0.03 0.01 0.04 0.03 -0.01 0.05 0.02 -0.03 4 1 0.00 0.06 0.00 -0.02 0.00 -0.02 0.00 0.16 0.00 5 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 6 8 0.01 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 7 8 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 8 6 -0.06 0.07 -0.03 0.02 -0.07 0.01 0.04 -0.04 0.02 9 6 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.04 0.01 -0.10 10 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 -0.03 0.02 11 6 0.00 -0.04 0.04 0.00 0.00 -0.01 0.00 -0.03 -0.02 12 6 0.01 -0.01 0.02 0.03 -0.02 0.01 -0.04 0.01 0.10 13 6 0.06 0.07 0.03 0.02 0.07 0.01 -0.04 -0.04 -0.02 14 1 0.20 -0.31 0.11 -0.19 0.20 -0.12 -0.20 0.32 -0.11 15 1 0.09 0.00 0.26 -0.22 0.01 -0.13 -0.19 0.03 0.42 16 1 -0.09 0.00 -0.26 -0.22 -0.01 -0.13 0.19 0.03 -0.42 17 1 -0.20 -0.27 -0.09 -0.15 -0.16 -0.07 -0.01 0.00 0.00 18 1 -0.01 0.26 -0.17 0.00 0.00 -0.01 0.00 0.09 -0.10 19 1 0.01 0.26 0.17 0.00 0.00 -0.01 0.00 0.09 0.10 20 1 -0.10 -0.16 -0.06 -0.52 -0.11 -0.03 -0.24 -0.09 -0.05 21 1 0.10 -0.16 0.06 -0.52 0.11 -0.02 0.24 -0.09 0.05 22 1 -0.20 -0.31 -0.11 -0.19 -0.20 -0.12 0.20 0.33 0.11 23 1 0.20 -0.27 0.09 -0.15 0.16 -0.07 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.1235 1377.1700 1416.8266 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 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 3 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 4 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 5 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 7 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 8 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 9 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 10 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 12 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 13 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 14 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 15 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 16 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 19 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 20 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 21 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 22 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 23 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 46 47 48 A A A Frequencies -- 1429.9339 1457.1121 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 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 3 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 4 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 5 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 6 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 7 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 8 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 9 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 10 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 13 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 14 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 15 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 17 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 18 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 19 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 20 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 21 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 22 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 23 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 49 50 51 A A A Frequencies -- 1536.8577 1580.6855 1693.7264 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5877 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 4 1 0.00 0.00 -0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 5 1 -0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 6 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 8 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 10 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 15 1 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 16 1 -0.02 0.01 0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 17 1 0.42 -0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 18 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 19 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 20 1 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 21 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 22 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 23 1 0.42 0.24 -0.14 0.01 0.00 0.00 0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.0856 3042.4280 3046.0011 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8887 IR Inten -- 105.7855 1.1425 32.8128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 3 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 4 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 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 -0.01 -0.02 -0.03 0.01 0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 14 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 21 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 22 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 23 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 55 56 57 A A A Frequencies -- 3055.9036 3061.7864 3075.8339 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0159 102.5494 88.4852 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 2 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 3 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 4 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 5 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 14 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 15 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 16 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 17 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 21 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 22 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 23 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 58 59 60 A A A Frequencies -- 3093.4875 3098.4030 3099.9983 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4490 68.3985 10.5903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 9 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 13 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 14 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 15 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 16 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 17 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 19 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 20 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 21 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 22 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 23 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 61 62 63 A A A Frequencies -- 3113.2457 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5173 7.6400 26.1227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 16 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 19 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 20 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.10 -0.26 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 884.378801552.736101703.80704 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 525096.5 (Joules/Mol) 125.50108 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.65 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.24 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.96 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 4425.43 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= -500.418692 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 0.150376D-76 -76.822822 -176.891085 Total V=0 0.147909D+16 15.169996 34.930206 Vib (Bot) 0.372541D-90 -90.428826 -208.220067 Vib (Bot) 1 0.251038D+01 0.399740 0.920435 Vib (Bot) 2 0.111675D+01 0.047957 0.110425 Vib (Bot) 3 0.891771D+00 -0.049747 -0.114546 Vib (Bot) 4 0.885553D+00 -0.052786 -0.121543 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528247D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062569 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366431D+02 1.563992 3.601224 Vib (V=0) 1 0.305969D+01 0.485678 1.118314 Vib (V=0) 2 0.172358D+01 0.236430 0.544401 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151696D+01 0.180974 0.416707 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 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 0.000041525 0.000020031 0.000040705 2 6 -0.000000640 -0.000075238 0.000066640 3 6 -0.000049084 0.000078609 0.000037667 4 1 -0.000007763 -0.000007661 -0.000027289 5 1 0.000008260 0.000001695 -0.000006184 6 8 -0.000005910 -0.000000183 -0.000063611 7 8 -0.000000083 -0.000023344 -0.000059895 8 6 -0.000024570 0.000025968 -0.000003315 9 6 0.000036993 0.000042972 0.000030107 10 6 -0.000001554 -0.000048623 -0.000006274 11 6 -0.000027252 0.000033776 -0.000021354 12 6 0.000050283 -0.000002872 0.000037724 13 6 -0.000006038 -0.000034244 0.000007813 14 1 0.000009603 -0.000001305 -0.000005129 15 1 0.000002260 -0.000015939 -0.000002513 16 1 -0.000006916 0.000012674 -0.000007614 17 1 -0.000001873 0.000001044 -0.000005821 18 1 0.000000073 -0.000012089 -0.000002303 19 1 -0.000006542 0.000008587 -0.000006147 20 1 -0.000011180 0.000004058 0.000002232 21 1 -0.000006798 -0.000008820 0.000004655 22 1 0.000007872 0.000004903 -0.000005647 23 1 -0.000000665 -0.000003999 -0.000004446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078609 RMS 0.000026894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066668 RMS 0.000011620 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= 64.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014957 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 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R2 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R6 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R7 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R8 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R9 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R10 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R11 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R12 2.94281 -0.00001 0.00000 -0.00006 -0.00006 2.94276 R13 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R16 2.85542 0.00003 0.00000 0.00015 0.00015 2.85556 R17 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R18 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R19 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R20 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R22 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R23 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R24 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R25 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A3 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A4 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A5 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A6 1.88557 -0.00002 0.00000 0.00008 0.00008 1.88564 A7 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A8 1.91146 0.00001 0.00000 0.00008 0.00008 1.91154 A9 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A10 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A11 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A12 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A13 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A14 1.91147 0.00001 0.00000 0.00007 0.00007 1.91154 A15 1.95470 0.00000 0.00000 -0.00002 -0.00002 1.95468 A16 1.98531 0.00000 0.00000 -0.00010 -0.00010 1.98521 A17 1.87230 0.00001 0.00000 0.00002 0.00002 1.87232 A18 1.90862 -0.00001 0.00000 -0.00003 -0.00003 1.90859 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 1.90892 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A22 1.90632 0.00000 0.00000 0.00001 0.00001 1.90633 A23 1.91180 0.00000 0.00000 0.00001 0.00001 1.91181 A24 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A25 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A26 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A27 1.85138 0.00000 0.00000 0.00009 0.00009 1.85147 A28 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A29 1.91607 0.00000 0.00000 0.00002 0.00002 1.91609 A30 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A31 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A32 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A33 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A34 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A35 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A36 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A37 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A38 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A39 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A40 1.85140 0.00000 0.00000 0.00007 0.00007 1.85147 A41 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A42 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A43 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A44 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A47 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A48 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A49 1.90631 0.00000 0.00000 0.00002 0.00002 1.90633 A50 1.86459 0.00000 0.00000 0.00004 0.00004 1.86462 D1 2.43385 0.00001 0.00000 -0.00035 -0.00035 2.43351 D2 -1.73779 0.00000 0.00000 -0.00060 -0.00060 -1.73839 D3 0.37483 -0.00001 0.00000 -0.00066 -0.00066 0.37417 D4 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D5 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 D6 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D7 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D8 -2.13733 0.00000 0.00000 0.00008 0.00008 -2.13724 D9 2.02534 0.00000 0.00000 0.00008 0.00008 2.02542 D10 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 -2.12053 0.00000 0.00000 0.00001 0.00001 -2.12052 D13 -2.02541 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D14 2.12049 0.00000 0.00000 0.00003 0.00003 2.12052 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 0.22453 0.00000 0.00000 -0.00043 -0.00043 0.22410 D17 -1.86413 -0.00001 0.00000 -0.00049 -0.00049 -1.86462 D18 2.30604 -0.00001 0.00000 -0.00041 -0.00041 2.30563 D19 1.08330 0.00000 0.00000 -0.00006 -0.00006 1.08324 D20 -0.94625 0.00000 0.00000 -0.00004 -0.00004 -0.94628 D21 -3.10405 0.00000 0.00000 0.00008 0.00008 -3.10397 D22 3.12586 0.00000 0.00000 -0.00002 -0.00002 3.12585 D23 1.09632 0.00000 0.00000 0.00001 0.00001 1.09633 D24 -1.06149 0.00000 0.00000 0.00013 0.00013 -1.06137 D25 -1.06474 0.00000 0.00000 -0.00007 -0.00007 -1.06481 D26 -3.09429 0.00000 0.00000 -0.00004 -0.00004 -3.09433 D27 1.03109 0.00000 0.00000 0.00007 0.00007 1.03116 D28 -0.22447 0.00000 0.00000 0.00037 0.00037 -0.22410 D29 1.86419 0.00001 0.00000 0.00043 0.00043 1.86462 D30 -2.30598 0.00001 0.00000 0.00035 0.00035 -2.30562 D31 0.94627 0.00000 0.00000 0.00001 0.00001 0.94628 D32 -1.08328 0.00000 0.00000 0.00004 0.00004 -1.08324 D33 3.10407 0.00000 0.00000 -0.00009 -0.00009 3.10397 D34 -1.09629 0.00000 0.00000 -0.00004 -0.00004 -1.09632 D35 -3.12583 0.00000 0.00000 -0.00001 -0.00001 -3.12585 D36 1.06151 0.00000 0.00000 -0.00015 -0.00015 1.06137 D37 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D38 1.06477 0.00000 0.00000 0.00004 0.00004 1.06481 D39 -1.03107 0.00000 0.00000 -0.00009 -0.00009 -1.03116 D40 -1.08161 0.00001 0.00000 0.00013 0.00013 -1.08148 D41 0.95470 0.00001 0.00000 0.00008 0.00008 0.95478 D42 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D43 3.07858 0.00000 0.00000 0.00013 0.00013 3.07871 D44 -1.16830 0.00000 0.00000 0.00008 0.00008 -1.16822 D45 0.99743 0.00000 0.00000 0.00001 0.00001 0.99744 D46 1.04196 0.00000 0.00000 0.00007 0.00007 1.04203 D47 3.07826 0.00000 0.00000 0.00002 0.00002 3.07828 D48 -1.03919 0.00000 0.00000 -0.00005 -0.00005 -1.03924 D49 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D50 2.10977 0.00000 0.00000 -0.00006 -0.00006 2.10971 D51 -2.10438 0.00000 0.00000 -0.00003 -0.00003 -2.10441 D52 2.10442 0.00000 0.00000 -0.00001 -0.00001 2.10441 D53 -2.06901 0.00000 0.00000 -0.00006 -0.00006 -2.06907 D54 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D55 -2.10973 0.00000 0.00000 0.00002 0.00002 -2.10971 D56 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D57 2.06907 0.00000 0.00000 0.00000 0.00000 2.06907 D58 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D59 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D60 -1.00790 -0.00001 0.00000 -0.00008 -0.00008 -1.00798 D61 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D62 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D63 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D66 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D69 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D70 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D71 2.14369 0.00000 0.00000 0.00002 0.00002 2.14371 D72 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D73 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D74 1.08158 -0.00001 0.00000 -0.00010 -0.00010 1.08148 D75 -1.04199 0.00000 0.00000 -0.00004 -0.00004 -1.04202 D76 -3.07862 0.00000 0.00000 -0.00009 -0.00009 -3.07871 D77 -0.95472 -0.00001 0.00000 -0.00006 -0.00006 -0.95477 D78 -3.07829 0.00000 0.00000 0.00001 0.00001 -3.07828 D79 1.16827 0.00000 0.00000 -0.00004 -0.00004 1.16822 D80 -3.12044 0.00000 0.00000 0.00001 0.00001 -3.12044 D81 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D82 -0.99746 0.00000 0.00000 0.00002 0.00002 -0.99744 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000940 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-6.094299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.425 -DE/DX = 0.0001 ! ! R7 R(2,9) 1.5493 -DE/DX = 0.0 ! ! R8 R(2,21) 1.0971 -DE/DX = 0.0 ! ! R9 R(3,6) 1.425 -DE/DX = 0.0001 ! ! R10 R(3,12) 1.5493 -DE/DX = 0.0 ! ! R11 R(3,20) 1.0971 -DE/DX = 0.0 ! ! R12 R(8,9) 1.5573 -DE/DX = 0.0 ! ! R13 R(8,13) 1.556 -DE/DX = 0.0 ! ! R14 R(8,14) 1.0941 -DE/DX = 0.0 ! ! R15 R(8,23) 1.0974 -DE/DX = 0.0 ! ! R16 R(9,10) 1.511 -DE/DX = 0.0 ! ! R17 R(9,15) 1.0939 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3387 -DE/DX = 0.0 ! ! R19 R(10,19) 1.0866 -DE/DX = 0.0 ! ! R20 R(11,12) 1.511 -DE/DX = 0.0 ! ! R21 R(11,18) 1.0866 -DE/DX = 0.0 ! ! R22 R(12,13) 1.5573 -DE/DX = 0.0 ! ! R23 R(12,16) 1.0939 -DE/DX = 0.0 ! ! R24 R(13,17) 1.0974 -DE/DX = 0.0 ! ! R25 R(13,22) 1.0941 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,6) 108.8077 -DE/DX = 0.0 ! ! A3 A(4,1,7) 108.8074 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5273 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5277 -DE/DX = 0.0 ! ! A6 A(6,1,7) 108.035 -DE/DX = 0.0 ! ! A7 A(3,2,7) 104.9214 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.5187 -DE/DX = 0.0 ! ! A9 A(3,2,21) 111.9965 -DE/DX = 0.0 ! ! A10 A(7,2,9) 113.7511 -DE/DX = 0.0 ! ! A11 A(7,2,21) 107.2742 -DE/DX = 0.0 ! ! A12 A(9,2,21) 109.3553 -DE/DX = 0.0 ! ! A13 A(2,3,6) 104.9216 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.5189 -DE/DX = 0.0 ! ! A15 A(2,3,20) 111.9963 -DE/DX = 0.0 ! ! A16 A(6,3,12) 113.7499 -DE/DX = 0.0 ! ! A17 A(6,3,20) 107.2746 -DE/DX = 0.0 ! ! A18 A(12,3,20) 109.3559 -DE/DX = 0.0 ! ! A19 A(1,6,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,7,2) 108.7575 -DE/DX = 0.0 ! ! A21 A(9,8,13) 109.3728 -DE/DX = 0.0 ! ! A22 A(9,8,14) 109.2242 -DE/DX = 0.0 ! ! A23 A(9,8,23) 109.5381 -DE/DX = 0.0 ! ! A24 A(13,8,14) 110.9801 -DE/DX = 0.0 ! ! A25 A(13,8,23) 110.8462 -DE/DX = 0.0 ! ! A26 A(14,8,23) 106.8328 -DE/DX = 0.0 ! ! A27 A(2,9,8) 106.0763 -DE/DX = 0.0 ! ! A28 A(2,9,10) 108.8347 -DE/DX = 0.0 ! ! A29 A(2,9,15) 109.7826 -DE/DX = 0.0 ! ! A30 A(8,9,10) 108.2599 -DE/DX = 0.0 ! ! A31 A(8,9,15) 111.069 -DE/DX = 0.0 ! ! A32 A(10,9,15) 112.5826 -DE/DX = 0.0 ! ! A33 A(9,10,11) 114.4404 -DE/DX = 0.0 ! ! A34 A(9,10,19) 121.5124 -DE/DX = 0.0 ! ! A35 A(11,10,19) 124.0472 -DE/DX = 0.0 ! ! A36 A(10,11,12) 114.4405 -DE/DX = 0.0 ! ! A37 A(10,11,18) 124.0472 -DE/DX = 0.0 ! ! A38 A(12,11,18) 121.5123 -DE/DX = 0.0 ! ! A39 A(3,12,11) 108.8342 -DE/DX = 0.0 ! ! A40 A(3,12,13) 106.0772 -DE/DX = 0.0 ! ! A41 A(3,12,16) 109.7826 -DE/DX = 0.0 ! ! A42 A(11,12,13) 108.2596 -DE/DX = 0.0 ! ! A43 A(11,12,16) 112.5825 -DE/DX = 0.0 ! ! A44 A(13,12,16) 111.0691 -DE/DX = 0.0 ! ! A45 A(8,13,12) 109.3727 -DE/DX = 0.0 ! ! A46 A(8,13,17) 110.8462 -DE/DX = 0.0 ! ! A47 A(8,13,22) 110.9799 -DE/DX = 0.0 ! ! A48 A(12,13,17) 109.5388 -DE/DX = 0.0 ! ! A49 A(12,13,22) 109.2236 -DE/DX = 0.0 ! ! A50 A(17,13,22) 106.8329 -DE/DX = 0.0 ! ! D1 D(4,1,6,3) 139.4494 -DE/DX = 0.0 ! ! D2 D(5,1,6,3) -99.5679 -DE/DX = 0.0 ! ! D3 D(7,1,6,3) 21.476 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -139.4511 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) 99.5662 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) -21.4775 -DE/DX = 0.0 ! ! D7 D(7,2,3,6) -0.0021 -DE/DX = 0.0 ! ! D8 D(7,2,3,12) -122.4599 -DE/DX = 0.0 ! ! D9 D(7,2,3,20) 116.0435 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 122.4569 -DE/DX = 0.0 ! ! D11 D(9,2,3,12) -0.0009 -DE/DX = 0.0 ! ! D12 D(9,2,3,20) -121.4974 -DE/DX = 0.0 ! ! D13 D(21,2,3,6) -116.0473 -DE/DX = 0.0 ! ! D14 D(21,2,3,12) 121.4949 -DE/DX = 0.0 ! ! D15 D(21,2,3,20) -0.0017 -DE/DX = 0.0 ! ! D16 D(3,2,7,1) 12.8646 -DE/DX = 0.0 ! ! D17 D(9,2,7,1) -106.8071 -DE/DX = 0.0 ! ! D18 D(21,2,7,1) 132.1263 -DE/DX = 0.0 ! ! D19 D(3,2,9,8) 62.0687 -DE/DX = 0.0 ! ! D20 D(3,2,9,10) -54.2159 -DE/DX = 0.0 ! ! D21 D(3,2,9,15) -177.8492 -DE/DX = 0.0 ! ! D22 D(7,2,9,8) 179.0988 -DE/DX = 0.0 ! ! D23 D(7,2,9,10) 62.8143 -DE/DX = 0.0 ! ! D24 D(7,2,9,15) -60.819 -DE/DX = 0.0 ! ! D25 D(21,2,9,8) -61.0049 -DE/DX = 0.0 ! ! D26 D(21,2,9,10) -177.2895 -DE/DX = 0.0 ! ! D27 D(21,2,9,15) 59.0772 -DE/DX = 0.0 ! ! D28 D(2,3,6,1) -12.8612 -DE/DX = 0.0 ! ! D29 D(12,3,6,1) 106.8102 -DE/DX = 0.0 ! ! D30 D(20,3,6,1) -132.1228 -DE/DX = 0.0 ! ! D31 D(2,3,12,11) 54.2171 -DE/DX = 0.0 ! ! D32 D(2,3,12,13) -62.0673 -DE/DX = 0.0 ! ! D33 D(2,3,12,16) 177.8499 -DE/DX = 0.0 ! ! D34 D(6,3,12,11) -62.8126 -DE/DX = 0.0 ! ! D35 D(6,3,12,13) -179.097 -DE/DX = 0.0 ! ! D36 D(6,3,12,16) 60.8202 -DE/DX = 0.0 ! ! D37 D(20,3,12,11) 177.291 -DE/DX = 0.0 ! ! D38 D(20,3,12,13) 61.0066 -DE/DX = 0.0 ! ! D39 D(20,3,12,16) -59.0762 -DE/DX = 0.0 ! ! D40 D(13,8,9,2) -61.9717 -DE/DX = 0.0 ! ! D41 D(13,8,9,10) 54.7 -DE/DX = 0.0 ! ! D42 D(13,8,9,15) 178.7874 -DE/DX = 0.0 ! ! D43 D(14,8,9,2) 176.3897 -DE/DX = 0.0 ! ! D44 D(14,8,9,10) -66.9386 -DE/DX = 0.0 ! ! D45 D(14,8,9,15) 57.1488 -DE/DX = 0.0 ! ! D46 D(23,8,9,2) 59.6997 -DE/DX = 0.0 ! ! D47 D(23,8,9,10) 176.3714 -DE/DX = 0.0 ! ! D48 D(23,8,9,15) -59.5413 -DE/DX = 0.0 ! ! D49 D(9,8,13,12) 0.0008 -DE/DX = 0.0 ! ! D50 D(9,8,13,17) 120.8809 -DE/DX = 0.0 ! ! D51 D(9,8,13,22) -120.5718 -DE/DX = 0.0 ! ! D52 D(14,8,13,12) 120.5743 -DE/DX = 0.0 ! ! D53 D(14,8,13,17) -118.5456 -DE/DX = 0.0 ! ! D54 D(14,8,13,22) 0.0017 -DE/DX = 0.0 ! ! D55 D(23,8,13,12) -120.8784 -DE/DX = 0.0 ! ! D56 D(23,8,13,17) 0.0017 -DE/DX = 0.0 ! ! D57 D(23,8,13,22) 118.5489 -DE/DX = 0.0 ! ! D58 D(2,9,10,11) 57.1265 -DE/DX = 0.0 ! ! D59 D(2,9,10,19) -122.8247 -DE/DX = 0.0 ! ! D60 D(8,9,10,11) -57.7487 -DE/DX = 0.0 ! ! D61 D(8,9,10,19) 122.3001 -DE/DX = 0.0 ! ! D62 D(15,9,10,11) 179.0753 -DE/DX = 0.0 ! ! D63 D(15,9,10,19) -0.8759 -DE/DX = 0.0 ! ! D64 D(9,10,11,12) -0.0001 -DE/DX = 0.0 ! ! D65 D(9,10,11,18) -179.9498 -DE/DX = 0.0 ! ! D66 D(19,10,11,12) 179.9497 -DE/DX = 0.0 ! ! D67 D(19,10,11,18) 0.0 -DE/DX = 0.0 ! ! D68 D(10,11,12,3) -57.1267 -DE/DX = 0.0 ! ! D69 D(10,11,12,13) 57.7491 -DE/DX = 0.0 ! ! D70 D(10,11,12,16) -179.075 -DE/DX = 0.0 ! ! D71 D(18,11,12,3) 122.8245 -DE/DX = 0.0 ! ! D72 D(18,11,12,13) -122.2997 -DE/DX = 0.0 ! ! D73 D(18,11,12,16) 0.8761 -DE/DX = 0.0 ! ! D74 D(3,12,13,8) 61.9702 -DE/DX = 0.0 ! ! D75 D(3,12,13,17) -59.7015 -DE/DX = 0.0 ! ! D76 D(3,12,13,22) -176.3917 -DE/DX = 0.0 ! ! D77 D(11,12,13,8) -54.7013 -DE/DX = 0.0 ! ! D78 D(11,12,13,17) -176.373 -DE/DX = 0.0 ! ! D79 D(11,12,13,22) 66.9368 -DE/DX = 0.0 ! ! D80 D(16,12,13,8) -178.7883 -DE/DX = 0.0 ! ! D81 D(16,12,13,17) 59.54 -DE/DX = 0.0 ! ! 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Drayton Job cpu time: 0 days 0 hours 45 minutes 54.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:34:38 2018.