Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5600. 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 04-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -1.9195 0.29412 0. C -1.9195 -1.11596 0. C -2.89258 -1.87179 0.82049 C -3.69078 -1.0834 1.79872 C -3.69078 0.26155 1.79872 C -2.89258 1.04995 0.82049 H -1.55997 0.83535 -0.8704 H -1.55996 -1.65719 -0.8704 H -4.31237 -1.66409 2.47604 H -4.31237 0.84224 2.47604 O -3.05461 -3.08339 0.71095 O -3.05462 2.26154 0.71095 C 0.60516 -0.41092 0.41846 H 0.5499 -0.41092 -0.67151 H 1.67035 -0.41092 0.70324 C -0.0745 0.74348 1.11993 H 0.09219 1.78486 0.86643 C -0.40404 0.28871 2.40851 H -0.73161 0.91835 3.22841 C -0.0745 -1.56532 1.11993 H 0.09219 -2.6067 0.86643 C -0.40404 -1.11055 2.40851 H -0.73161 -1.7402 3.2284 Add virtual bond connecting atoms C16 and C1 Dist= 4.17D+00. Add virtual bond connecting atoms C20 and C2 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4101 estimate D2E/DX2 ! ! R2 R(1,6) 1.4803 estimate D2E/DX2 ! ! R3 R(1,7) 1.0862 estimate D2E/DX2 ! ! R4 R(1,16) 2.2046 estimate D2E/DX2 ! ! R5 R(2,3) 1.4803 estimate D2E/DX2 ! ! R6 R(2,8) 1.0862 estimate D2E/DX2 ! ! R7 R(2,20) 2.2046 estimate D2E/DX2 ! ! R8 R(3,4) 1.4885 estimate D2E/DX2 ! ! R9 R(3,11) 1.2273 estimate D2E/DX2 ! ! R10 R(4,5) 1.3449 estimate D2E/DX2 ! ! R11 R(4,9) 1.0873 estimate D2E/DX2 ! ! R12 R(5,6) 1.4885 estimate D2E/DX2 ! ! R13 R(5,10) 1.0873 estimate D2E/DX2 ! ! R14 R(6,12) 1.2273 estimate D2E/DX2 ! ! R15 R(13,14) 1.0914 estimate D2E/DX2 ! ! R16 R(13,15) 1.1026 estimate D2E/DX2 ! ! R17 R(13,16) 1.5122 estimate D2E/DX2 ! ! R18 R(13,20) 1.5122 estimate D2E/DX2 ! ! R19 R(16,17) 1.0847 estimate D2E/DX2 ! ! R20 R(16,18) 1.4056 estimate D2E/DX2 ! ! R21 R(18,19) 1.0844 estimate D2E/DX2 ! ! R22 R(18,22) 1.3993 estimate D2E/DX2 ! ! R23 R(20,21) 1.0847 estimate D2E/DX2 ! ! R24 R(20,22) 1.4056 estimate D2E/DX2 ! ! R25 R(22,23) 1.0844 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7027 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.8867 estimate D2E/DX2 ! ! A3 A(2,1,16) 101.7609 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0366 estimate D2E/DX2 ! ! A5 A(6,1,16) 99.4674 estimate D2E/DX2 ! ! A6 A(7,1,16) 91.633 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7027 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.8868 estimate D2E/DX2 ! ! A9 A(1,2,20) 101.761 estimate D2E/DX2 ! ! A10 A(3,2,8) 114.0366 estimate D2E/DX2 ! ! A11 A(3,2,20) 99.4673 estimate D2E/DX2 ! ! A12 A(8,2,20) 91.633 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.5079 estimate D2E/DX2 ! ! A14 A(2,3,11) 122.7773 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.7135 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.9823 estimate D2E/DX2 ! ! A17 A(3,4,9) 115.6616 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.2792 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.9823 estimate D2E/DX2 ! ! A20 A(4,5,10) 122.2791 estimate D2E/DX2 ! ! A21 A(6,5,10) 115.6615 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.5078 estimate D2E/DX2 ! ! A23 A(1,6,12) 122.7772 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.7136 estimate D2E/DX2 ! ! A25 A(14,13,15) 107.8709 estimate D2E/DX2 ! ! A26 A(14,13,16) 116.138 estimate D2E/DX2 ! ! A27 A(14,13,20) 116.138 estimate D2E/DX2 ! ! A28 A(15,13,16) 108.3244 estimate D2E/DX2 ! ! A29 A(15,13,20) 108.3244 estimate D2E/DX2 ! ! A30 A(16,13,20) 99.5309 estimate D2E/DX2 ! ! A31 A(1,16,13) 89.1343 estimate D2E/DX2 ! ! A32 A(1,16,17) 101.8636 estimate D2E/DX2 ! ! A33 A(1,16,18) 101.7446 estimate D2E/DX2 ! ! A34 A(13,16,17) 123.7413 estimate D2E/DX2 ! ! A35 A(13,16,18) 106.4775 estimate D2E/DX2 ! ! A36 A(17,16,18) 124.1176 estimate D2E/DX2 ! ! A37 A(16,18,19) 125.1738 estimate D2E/DX2 ! ! A38 A(16,18,22) 108.8766 estimate D2E/DX2 ! ! A39 A(19,18,22) 125.4945 estimate D2E/DX2 ! ! A40 A(2,20,13) 89.1344 estimate D2E/DX2 ! ! A41 A(2,20,21) 101.8635 estimate D2E/DX2 ! ! A42 A(2,20,22) 101.7447 estimate D2E/DX2 ! ! A43 A(13,20,21) 123.7413 estimate D2E/DX2 ! ! A44 A(13,20,22) 106.4775 estimate D2E/DX2 ! ! A45 A(21,20,22) 124.1176 estimate D2E/DX2 ! ! A46 A(18,22,20) 108.8766 estimate D2E/DX2 ! ! A47 A(18,22,23) 125.4945 estimate D2E/DX2 ! ! A48 A(20,22,23) 125.1739 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 152.5812 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -108.6046 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -152.5813 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0001 estimate D2E/DX2 ! ! D6 D(7,1,2,20) 98.8141 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 108.6047 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -98.8141 estimate D2E/DX2 ! ! D9 D(16,1,2,20) 0.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 10.0884 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -169.4915 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 164.1657 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -15.4142 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -99.7491 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 80.671 estimate D2E/DX2 ! ! D16 D(2,1,16,13) 39.0387 estimate D2E/DX2 ! ! D17 D(2,1,16,17) 163.4033 estimate D2E/DX2 ! ! D18 D(2,1,16,18) -67.6155 estimate D2E/DX2 ! ! D19 D(6,1,16,13) 163.3336 estimate D2E/DX2 ! ! D20 D(6,1,16,17) -72.3018 estimate D2E/DX2 ! ! D21 D(6,1,16,18) 56.6794 estimate D2E/DX2 ! ! D22 D(7,1,16,13) -81.9664 estimate D2E/DX2 ! ! D23 D(7,1,16,17) 42.3982 estimate D2E/DX2 ! ! D24 D(7,1,16,18) 171.3794 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -10.0884 estimate D2E/DX2 ! ! D26 D(1,2,3,11) 169.4914 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -164.1656 estimate D2E/DX2 ! ! D28 D(8,2,3,11) 15.4142 estimate D2E/DX2 ! ! D29 D(20,2,3,4) 99.7492 estimate D2E/DX2 ! ! D30 D(20,2,3,11) -80.671 estimate D2E/DX2 ! ! D31 D(1,2,20,13) -39.0388 estimate D2E/DX2 ! ! D32 D(1,2,20,21) -163.4034 estimate D2E/DX2 ! ! D33 D(1,2,20,22) 67.6155 estimate D2E/DX2 ! ! D34 D(3,2,20,13) -163.3336 estimate D2E/DX2 ! ! D35 D(3,2,20,21) 72.3017 estimate D2E/DX2 ! ! D36 D(3,2,20,22) -56.6794 estimate D2E/DX2 ! ! D37 D(8,2,20,13) 81.9664 estimate D2E/DX2 ! ! D38 D(8,2,20,21) -42.3982 estimate D2E/DX2 ! ! D39 D(8,2,20,22) -171.3794 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 10.228 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -172.8955 estimate D2E/DX2 ! ! D42 D(11,3,4,5) -169.3611 estimate D2E/DX2 ! ! D43 D(11,3,4,9) 7.5154 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D45 D(3,4,5,10) 176.6696 estimate D2E/DX2 ! ! D46 D(9,4,5,6) -176.6696 estimate D2E/DX2 ! ! D47 D(9,4,5,10) 0.0 estimate D2E/DX2 ! ! D48 D(4,5,6,1) -10.228 estimate D2E/DX2 ! ! D49 D(4,5,6,12) 169.3611 estimate D2E/DX2 ! ! D50 D(10,5,6,1) 172.8956 estimate D2E/DX2 ! ! D51 D(10,5,6,12) -7.5153 estimate D2E/DX2 ! ! D52 D(14,13,16,1) 52.7709 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -50.9482 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 154.7657 estimate D2E/DX2 ! ! D55 D(15,13,16,1) 174.2784 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 70.5593 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -83.7268 estimate D2E/DX2 ! ! D58 D(20,13,16,1) -72.6779 estimate D2E/DX2 ! ! D59 D(20,13,16,17) -176.397 estimate D2E/DX2 ! ! D60 D(20,13,16,18) 29.3168 estimate D2E/DX2 ! ! D61 D(14,13,20,2) -52.7708 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 50.9482 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -154.7657 estimate D2E/DX2 ! ! D64 D(15,13,20,2) -174.2784 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -70.5593 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 83.7268 estimate D2E/DX2 ! ! D67 D(16,13,20,2) 72.678 estimate D2E/DX2 ! ! D68 D(16,13,20,21) 176.397 estimate D2E/DX2 ! ! D69 D(16,13,20,22) -29.3168 estimate D2E/DX2 ! ! D70 D(1,16,18,19) -99.5205 estimate D2E/DX2 ! ! D71 D(1,16,18,22) 73.0757 estimate D2E/DX2 ! ! D72 D(13,16,18,19) 167.8773 estimate D2E/DX2 ! ! D73 D(13,16,18,22) -19.5265 estimate D2E/DX2 ! ! D74 D(17,16,18,19) 13.7134 estimate D2E/DX2 ! ! D75 D(17,16,18,22) -173.6904 estimate D2E/DX2 ! ! D76 D(16,18,22,20) 0.0 estimate D2E/DX2 ! ! D77 D(16,18,22,23) -172.5666 estimate D2E/DX2 ! ! D78 D(19,18,22,20) 172.5666 estimate D2E/DX2 ! ! D79 D(19,18,22,23) 0.0 estimate D2E/DX2 ! ! D80 D(2,20,22,18) -73.0758 estimate D2E/DX2 ! ! D81 D(2,20,22,23) 99.5204 estimate D2E/DX2 ! ! D82 D(13,20,22,18) 19.5265 estimate D2E/DX2 ! ! D83 D(13,20,22,23) -167.8773 estimate D2E/DX2 ! ! D84 D(21,20,22,18) 173.6904 estimate D2E/DX2 ! ! D85 D(21,20,22,23) -13.7134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.919505 0.294118 0.000000 2 6 0 -1.919502 -1.115961 0.000000 3 6 0 -2.892580 -1.871792 0.820490 4 6 0 -3.690782 -1.083399 1.798724 5 6 0 -3.690784 0.261550 1.798724 6 6 0 -2.892585 1.049946 0.820490 7 1 0 -1.559969 0.835351 -0.870402 8 1 0 -1.559965 -1.657193 -0.870402 9 1 0 -4.312369 -1.664093 2.476036 10 1 0 -4.312373 0.842242 2.476036 11 8 0 -3.054614 -3.083388 0.710949 12 8 0 -3.054622 2.261541 0.710949 13 6 0 0.605160 -0.410919 0.418455 14 1 0 0.549896 -0.410918 -0.671512 15 1 0 1.670349 -0.410919 0.703241 16 6 0 -0.074503 0.743478 1.119933 17 1 0 0.092193 1.784862 0.866431 18 6 0 -0.404037 0.288707 2.408511 19 1 0 -0.731613 0.918352 3.228405 20 6 0 -0.074503 -1.565318 1.119931 21 1 0 0.092193 -2.606701 0.866427 22 6 0 -0.404037 -1.110549 2.408510 23 1 0 -0.731613 -1.740195 3.228403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410079 0.000000 3 C 2.512219 1.480326 0.000000 4 C 2.875827 2.524659 1.488500 0.000000 5 C 2.524658 2.875828 2.478955 1.344949 0.000000 6 C 1.480326 2.512220 2.921738 2.478956 1.488500 7 H 1.086185 2.166675 3.458842 3.917423 3.463214 8 H 2.166676 1.086185 2.163569 3.463214 3.917422 9 H 3.961205 3.486691 2.190838 1.087349 2.133828 10 H 3.486691 3.961205 3.481756 2.133828 1.087349 11 O 3.633382 2.380062 1.227281 2.363878 3.574434 12 O 2.380061 3.633382 4.137958 3.574434 2.363878 13 C 2.654452 2.654450 3.811819 4.562071 4.562071 14 H 2.654420 2.654419 4.026272 4.953549 4.953549 15 H 3.725410 3.725408 4.792517 5.513079 5.513079 16 C 2.204588 2.848822 3.856276 4.108006 3.710862 17 H 2.649519 3.634886 4.720392 4.838077 4.183368 18 C 2.845628 3.173429 3.658198 3.613476 3.342945 19 H 3.496191 3.996512 4.272322 3.848074 3.351428 20 C 2.848821 2.204584 2.850465 3.710860 4.108004 21 H 3.634883 2.649513 3.074259 4.183363 4.838074 22 C 3.173429 2.845625 3.048630 3.342943 3.613475 23 H 3.996511 3.496189 3.238077 3.351424 3.848072 6 7 8 9 10 6 C 0.000000 7 H 2.163569 0.000000 8 H 3.458843 2.492544 0.000000 9 H 3.481756 5.002157 4.332946 0.000000 10 H 2.190838 4.332946 5.002157 2.506335 0.000000 11 O 4.137959 4.482315 2.601668 2.590729 4.484201 12 O 1.227281 2.601668 4.482315 4.484201 2.590730 13 C 3.811821 2.811072 2.811071 5.475963 5.475964 14 H 4.026272 2.458511 2.458510 5.926139 5.926139 15 H 4.792519 3.803222 3.803220 6.364445 6.364446 16 C 2.850469 2.485253 3.454164 5.059142 4.450653 17 H 3.074266 2.578333 4.194515 5.821193 4.783259 18 C 3.048634 3.519413 3.984215 4.369559 3.947917 19 H 3.238081 4.182497 4.911193 4.478492 3.659740 20 C 3.856275 3.454164 2.485249 4.450650 5.059141 21 H 4.720390 4.194513 2.578326 4.783254 5.821190 22 C 3.658199 3.984215 3.519411 3.947915 4.369559 23 H 4.272322 4.911193 4.182494 3.659735 4.478491 11 12 13 14 15 11 O 0.000000 12 O 5.344929 0.000000 13 C 4.541100 4.541101 0.000000 14 H 4.695294 4.695294 1.091367 0.000000 15 H 5.428391 5.428393 1.102602 1.773516 0.000000 16 C 4.867570 3.369405 1.512166 2.220761 2.133254 17 H 5.798830 3.186509 2.298972 2.719597 2.708996 18 C 4.612841 3.714753 2.338435 3.299395 2.774977 19 H 5.267622 3.679417 3.383747 4.314925 3.729991 20 C 3.369401 4.867569 1.512166 2.220761 2.133255 21 H 3.186503 5.798827 2.298972 2.719598 2.708997 22 C 3.714750 4.612841 2.338435 3.299395 2.774978 23 H 3.679412 5.267622 3.383747 4.314925 3.729992 16 17 18 19 20 16 C 0.000000 17 H 1.084680 0.000000 18 C 1.405647 2.205161 0.000000 19 H 2.215407 2.647342 1.084428 0.000000 20 C 2.308796 3.363890 2.281762 3.323563 0.000000 21 H 3.363889 4.391563 3.317779 4.322452 1.084680 22 C 2.281762 3.317779 1.399256 2.212685 1.405647 23 H 3.323563 4.322452 2.212684 2.658547 2.215407 21 22 23 21 H 0.000000 22 C 2.205161 0.000000 23 H 2.647342 1.084428 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.138819 -0.705040 -1.077070 2 6 0 0.138816 0.705039 -1.077070 3 6 0 1.111894 1.460870 -0.256580 4 6 0 1.910096 0.672477 0.721654 5 6 0 1.910098 -0.672472 0.721654 6 6 0 1.111899 -1.460868 -0.256580 7 1 0 -0.220717 -1.246273 -1.947472 8 1 0 -0.220721 1.246271 -1.947472 9 1 0 2.531683 1.253171 1.398966 10 1 0 2.531687 -1.253164 1.398966 11 8 0 1.273928 2.672466 -0.366121 12 8 0 1.273936 -2.672463 -0.366121 13 6 0 -2.385846 -0.000003 -0.658615 14 1 0 -2.330582 -0.000004 -1.748582 15 1 0 -3.451035 -0.000002 -0.373829 16 6 0 -1.706183 -1.154400 0.042863 17 1 0 -1.872879 -2.195784 -0.210639 18 6 0 -1.376649 -0.699629 1.331441 19 1 0 -1.049073 -1.329274 2.151335 20 6 0 -1.706183 1.154396 0.042861 21 1 0 -1.872879 2.195779 -0.210643 22 6 0 -1.376649 0.699627 1.331440 23 1 0 -1.049073 1.329273 2.151333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0448460 0.9889842 0.6659481 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.262329800681 -1.332332509859 -2.035367634055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.262324519627 1.332330625875 -2.035367634055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.101175653605 2.760643950781 -0.484866239283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 3.609558615322 1.270796875992 1.363728114594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.609562024577 -1.270788396707 1.363728114594 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.101184298028 -2.760640701265 -0.484866239283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.417094923206 -2.355114554976 -3.680189039571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.417101796038 2.355110979192 -3.680189039571 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.784187972920 2.368149331910 2.643662301111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 4.784194841956 -2.368137415357 2.643662301111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O11 Shell 11 SP 6 bf 29 - 32 2.407375871313 5.050228529881 -0.691868729606 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 2.407389517931 -5.050223479840 -0.691868729606 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C13 Shell 13 SP 6 bf 37 - 40 -4.508595432539 -0.000004971394 -1.244602285118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 41 - 41 -4.404161607531 -0.000006876331 -3.304341409001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 42 - 42 -6.521510922301 -0.000004678201 -0.706434738638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 43 - 46 -3.224218817631 -2.181499337096 0.080999023126 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -3.539228891719 -4.149429850382 -0.398050331012 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 48 - 51 -2.601489680981 -1.322106784621 2.516058543988 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 52 - 52 -1.982460926585 -2.511963485727 4.065433661984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C20 Shell 20 SP 6 bf 53 - 56 -3.224218182135 2.181492799606 0.080995243674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H21 Shell 21 S 6 bf 57 - 57 -3.539227682942 4.149421514932 -0.398057889917 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C22 Shell 22 SP 6 bf 58 - 61 -2.601489295836 1.322103845176 2.516056654262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H23 Shell 23 S 6 bf 62 - 62 -1.982460194820 2.511962255677 4.065429882532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.3725399676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.528737136988E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0013 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16667 -1.16598 -1.14853 -1.07686 -0.98280 Alpha occ. eigenvalues -- -0.92767 -0.92647 -0.89025 -0.81098 -0.77980 Alpha occ. eigenvalues -- -0.73856 -0.69807 -0.65992 -0.63053 -0.62513 Alpha occ. eigenvalues -- -0.61511 -0.59449 -0.56811 -0.54043 -0.53828 Alpha occ. eigenvalues -- -0.53088 -0.50758 -0.50615 -0.50200 -0.50034 Alpha occ. eigenvalues -- -0.49384 -0.48202 -0.44056 -0.41606 -0.39204 Alpha occ. eigenvalues -- -0.37762 -0.36927 -0.34999 Alpha virt. eigenvalues -- -0.06309 -0.01534 -0.01088 0.02487 0.04409 Alpha virt. eigenvalues -- 0.07149 0.09548 0.11137 0.11592 0.11932 Alpha virt. eigenvalues -- 0.12930 0.13551 0.13926 0.15130 0.16019 Alpha virt. eigenvalues -- 0.16664 0.16768 0.18419 0.18422 0.19089 Alpha virt. eigenvalues -- 0.19361 0.19839 0.20105 0.20246 0.20527 Alpha virt. eigenvalues -- 0.20674 0.20814 0.21074 0.21268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16667 -1.16598 -1.14853 -1.07686 -0.98280 1 1 C 1S 0.17952 -0.07612 0.10724 0.26738 0.42172 2 1PX 0.03608 -0.03491 -0.05120 0.08395 -0.00234 3 1PY -0.00814 0.07069 0.05764 0.08028 0.10113 4 1PZ 0.04828 -0.02402 0.01591 0.04907 -0.04269 5 2 C 1S 0.17948 0.07621 0.10724 0.26738 0.42172 6 1PX 0.03606 0.03492 -0.05120 0.08395 -0.00234 7 1PY 0.00811 0.07069 -0.05764 -0.08028 -0.10113 8 1PZ 0.04827 0.02405 0.01591 0.04907 -0.04269 9 3 C 1S 0.34770 0.33490 -0.10462 0.19109 0.03640 10 1PX 0.01092 0.02865 -0.04488 -0.00195 -0.13768 11 1PY 0.13562 0.22135 -0.14972 -0.25282 -0.02496 12 1PZ -0.01562 -0.01883 0.00496 0.03585 -0.14571 13 4 C 1S 0.14725 0.07675 0.00249 0.40627 -0.35943 14 1PX -0.04375 -0.02383 -0.00493 -0.05118 -0.03807 15 1PY 0.01421 0.07472 -0.03313 -0.12827 0.10369 16 1PZ -0.05485 -0.03371 0.00806 -0.06031 -0.04041 17 5 C 1S 0.14728 -0.07668 0.00250 0.40627 -0.35943 18 1PX -0.04376 0.02380 -0.00493 -0.05118 -0.03807 19 1PY -0.01425 0.07472 0.03313 0.12827 -0.10369 20 1PZ -0.05487 0.03369 0.00806 -0.06031 -0.04041 21 6 C 1S 0.34786 -0.33474 -0.10461 0.19109 0.03640 22 1PX 0.01094 -0.02864 -0.04488 -0.00195 -0.13768 23 1PY -0.13573 0.22129 0.14971 0.25282 0.02496 24 1PZ -0.01563 0.01882 0.00496 0.03585 -0.14571 25 7 H 1S 0.06715 -0.03769 0.04051 0.07048 0.18719 26 8 H 1S 0.06713 0.03772 0.04051 0.07048 0.18719 27 9 H 1S 0.04772 0.03762 -0.00731 0.12000 -0.15772 28 10 H 1S 0.04774 -0.03760 -0.00731 0.12000 -0.15772 29 11 O 1S 0.40316 0.49951 -0.27199 -0.24402 -0.02662 30 1PX -0.03027 -0.03230 0.00820 0.01013 -0.04032 31 1PY -0.21165 -0.23990 0.10943 0.00976 -0.00539 32 1PZ 0.01838 0.02208 -0.01169 0.00191 -0.04448 33 12 O 1S 0.40340 -0.49932 -0.27198 -0.24402 -0.02662 34 1PX -0.03028 0.03229 0.00820 0.01013 -0.04032 35 1PY 0.21176 -0.23980 -0.10943 -0.00976 0.00539 36 1PZ 0.01839 -0.02207 -0.01169 0.00191 -0.04448 37 13 C 1S 0.15784 0.00004 0.34439 -0.11952 0.06605 38 1PX 0.04246 0.00001 0.07727 -0.00433 0.02542 39 1PY 0.00000 0.00582 0.00000 0.00000 0.00000 40 1PZ 0.04611 0.00001 0.10347 -0.04650 -0.05913 41 14 H 1S 0.05486 0.00001 0.11384 -0.02877 0.07039 42 15 H 1S 0.05836 0.00001 0.13309 -0.05669 0.01093 43 16 C 1S 0.16325 -0.01631 0.32965 -0.10367 -0.01412 44 1PX 0.01007 -0.00960 -0.01021 0.03221 0.01569 45 1PY 0.06106 0.00433 0.13691 -0.04177 -0.01186 46 1PZ 0.01844 0.00157 0.04795 -0.03301 -0.09899 47 17 H 1S 0.04931 -0.01085 0.08906 -0.02733 0.01178 48 18 C 1S 0.15551 -0.00775 0.32729 -0.12065 -0.18685 49 1PX -0.00788 -0.00275 -0.03326 0.02945 0.00842 50 1PY 0.03802 0.00598 0.08690 -0.03219 -0.05269 51 1PZ -0.06104 0.00445 -0.12020 0.03207 -0.01075 52 19 H 1S 0.04191 -0.00489 0.08313 -0.03002 -0.07411 53 20 C 1S 0.16324 0.01639 0.32965 -0.10367 -0.01412 54 1PX 0.01006 0.00960 -0.01021 0.03221 0.01569 55 1PY -0.06106 0.00430 -0.13691 0.04177 0.01186 56 1PZ 0.01844 -0.00156 0.04795 -0.03301 -0.09899 57 21 H 1S 0.04930 0.01087 0.08906 -0.02733 0.01178 58 22 C 1S 0.15551 0.00782 0.32729 -0.12065 -0.18685 59 1PX -0.00788 0.00274 -0.03326 0.02945 0.00842 60 1PY -0.03802 0.00596 -0.08690 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1.07901 5 2 C 1S 1.13938 6 1PX 1.03042 7 1PY 1.00730 8 1PZ 1.07901 9 3 C 1S 1.10237 10 1PX 0.77541 11 1PY 0.83202 12 1PZ 0.77601 13 4 C 1S 1.14160 14 1PX 1.02423 15 1PY 1.02128 16 1PZ 1.04528 17 5 C 1S 1.14160 18 1PX 1.02423 19 1PY 1.02128 20 1PZ 1.04528 21 6 C 1S 1.10237 22 1PX 0.77541 23 1PY 0.83202 24 1PZ 0.77601 25 7 H 1S 0.82491 26 8 H 1S 0.82491 27 9 H 1S 0.81893 28 10 H 1S 0.81894 29 11 O 1S 1.86282 30 1PX 1.65785 31 1PY 1.28757 32 1PZ 1.66300 33 12 O 1S 1.86282 34 1PX 1.65785 35 1PY 1.28758 36 1PZ 1.66300 37 13 C 1S 1.09212 38 1PX 1.09313 39 1PY 1.00518 40 1PZ 1.11678 41 14 H 1S 0.83695 42 15 H 1S 0.82403 43 16 C 1S 1.14006 44 1PX 0.91750 45 1PY 1.03430 46 1PZ 0.97016 47 17 H 1S 0.84904 48 18 C 1S 1.11738 49 1PX 1.02505 50 1PY 1.01356 51 1PZ 1.02060 52 19 H 1S 0.83887 53 20 C 1S 1.14006 54 1PX 0.91750 55 1PY 1.03430 56 1PZ 0.97016 57 21 H 1S 0.84904 58 22 C 1S 1.11738 59 1PX 1.02505 60 1PY 1.01356 61 1PZ 1.02059 62 23 H 1S 0.83887 Condensed to atoms (all electrons): 1 2 3 4 5 6 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0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.471241 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.307204 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836954 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824032 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.062021 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.849040 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.176589 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.838867 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.062022 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.849040 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.176588 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.838867 Mulliken charges: 1 1 C -0.256113 2 C -0.256111 3 C 0.514198 4 C -0.232392 5 C -0.232392 6 C 0.514199 7 H 0.175094 8 H 0.175094 9 H 0.181065 10 H 0.181065 11 O -0.471242 12 O -0.471241 13 C -0.307204 14 H 0.163046 15 H 0.175968 16 C -0.062021 17 H 0.150960 18 C -0.176589 19 H 0.161133 20 C -0.062022 21 H 0.150960 22 C -0.176588 23 H 0.161133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081020 2 C -0.081018 3 C 0.514198 4 C -0.051327 5 C -0.051327 6 C 0.514199 11 O -0.471242 12 O -0.471241 13 C 0.031811 16 C 0.088939 18 C -0.015456 20 C 0.088939 22 C -0.015455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9656 Y= 0.0000 Z= 0.6468 Tot= 3.0353 N-N= 4.343725399676D+02 E-N=-7.833509192507D+02 KE=-4.138246544341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166669 -1.034482 2 O -1.165980 -0.966502 3 O -1.148528 -1.101871 4 O -1.076865 -1.034488 5 O -0.982803 -0.995080 6 O -0.927670 -0.949047 7 O -0.926469 -0.918556 8 O -0.890254 -0.856476 9 O -0.810977 -0.797671 10 O -0.779798 -0.734339 11 O -0.738556 -0.753675 12 O -0.698066 -0.716981 13 O -0.659923 -0.660138 14 O -0.630525 -0.562212 15 O -0.625129 -0.548233 16 O -0.615111 -0.583263 17 O -0.594488 -0.559403 18 O -0.568111 -0.546520 19 O -0.540426 -0.418194 20 O -0.538279 -0.492785 21 O -0.530875 -0.445783 22 O -0.507581 -0.429255 23 O -0.506152 -0.479647 24 O -0.501996 -0.483634 25 O -0.500340 -0.475980 26 O -0.493840 -0.484896 27 O -0.482022 -0.471234 28 O -0.440561 -0.447448 29 O -0.416057 -0.397091 30 O -0.392045 -0.262294 31 O -0.377619 -0.299262 32 O -0.369271 -0.395938 33 O -0.349987 -0.388856 34 V -0.063087 -0.291651 35 V -0.015336 -0.309856 36 V -0.010883 -0.303613 37 V 0.024873 -0.228504 38 V 0.044087 -0.263682 39 V 0.071491 -0.241606 40 V 0.095478 -0.244964 41 V 0.111369 -0.238787 42 V 0.115917 -0.221561 43 V 0.119319 -0.205302 44 V 0.129304 -0.225215 45 V 0.135512 -0.162822 46 V 0.139257 -0.154921 47 V 0.151296 -0.191134 48 V 0.160185 -0.070322 49 V 0.166635 -0.198286 50 V 0.167683 -0.240311 51 V 0.184192 -0.270821 52 V 0.184225 -0.260741 53 V 0.190889 -0.131052 54 V 0.193611 -0.267530 55 V 0.198390 -0.259504 56 V 0.201054 -0.272633 57 V 0.202459 -0.262568 58 V 0.205268 -0.260918 59 V 0.206740 -0.268360 60 V 0.208141 -0.263308 61 V 0.210742 -0.218099 62 V 0.212680 -0.259615 Total kinetic energy from orbitals=-4.138246544341D+01 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 -0.004482071 -0.025060332 -0.002508133 2 6 -0.004482413 0.025060235 -0.002507902 3 6 0.002640367 -0.020979764 0.002668057 4 6 -0.004650569 0.016248020 0.000966411 5 6 -0.004650708 -0.016247970 0.000966497 6 6 0.002640654 0.020978920 0.002668071 7 1 0.005945980 0.001511932 -0.000427503 8 1 0.005945996 -0.001511910 -0.000427651 9 1 -0.000174335 -0.002079810 0.002410547 10 1 -0.000174328 0.002079790 0.002410550 11 8 0.003240047 0.018512816 0.000735785 12 8 0.003239884 -0.018511952 0.000735775 13 6 -0.003837057 -0.000000167 -0.004698991 14 1 0.001021042 -0.000000005 -0.003543430 15 1 0.007864263 -0.000000022 -0.002262113 16 6 0.006495206 0.010502047 0.009189345 17 1 -0.003508121 -0.004301649 -0.003319779 18 6 -0.010034855 0.020045509 -0.002713709 19 1 0.002004298 -0.001765401 -0.001748750 20 6 0.006495164 -0.010501588 0.009189283 21 1 -0.003507981 0.004301422 -0.003319758 22 6 -0.010034756 -0.020045457 -0.002713903 23 1 0.002004291 0.001765335 -0.001748699 ------------------------------------------------------------------- Cartesian Forces: Max 0.025060332 RMS 0.008771540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019324579 RMS 0.003865943 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 --- 0.00851 0.00984 0.00984 0.01036 0.01672 Eigenvalues --- 0.01717 0.01727 0.02061 0.02070 0.02162 Eigenvalues --- 0.02314 0.02991 0.03327 0.03607 0.03669 Eigenvalues --- 0.03845 0.04524 0.05299 0.05995 0.06259 Eigenvalues --- 0.06585 0.06595 0.07058 0.07257 0.07666 Eigenvalues --- 0.07935 0.08280 0.10253 0.10691 0.12924 Eigenvalues --- 0.13608 0.15677 0.15833 0.15970 0.15983 Eigenvalues --- 0.16727 0.18915 0.22360 0.24999 0.24999 Eigenvalues --- 0.25665 0.27419 0.32096 0.32111 0.33396 Eigenvalues --- 0.34051 0.34170 0.34655 0.35121 0.35121 Eigenvalues --- 0.35257 0.35257 0.35435 0.35435 0.35465 Eigenvalues --- 0.35465 0.38293 0.38399 0.40806 0.44905 Eigenvalues --- 0.53595 0.92229 0.92229 RFO step: Lambda=-9.47519271D-03 EMin= 8.50668464D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04911269 RMS(Int)= 0.00088833 Iteration 2 RMS(Cart)= 0.00098145 RMS(Int)= 0.00043624 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00043624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66466 -0.01932 0.00000 -0.04543 -0.04505 2.61961 R2 2.79741 0.00312 0.00000 0.00908 0.00903 2.80644 R3 2.05259 0.00306 0.00000 0.00846 0.00846 2.06106 R4 4.16607 -0.00322 0.00000 -0.05070 -0.05060 4.11547 R5 2.79741 0.00312 0.00000 0.00908 0.00903 2.80644 R6 2.05259 0.00306 0.00000 0.00846 0.00846 2.06106 R7 4.16606 -0.00322 0.00000 -0.05070 -0.05060 4.11546 R8 2.81286 0.00606 0.00000 0.01721 0.01727 2.83013 R9 2.31923 -0.01877 0.00000 -0.02014 -0.02014 2.29908 R10 2.54159 -0.01181 0.00000 -0.02105 -0.02095 2.52064 R11 2.05479 0.00271 0.00000 0.00752 0.00752 2.06231 R12 2.81286 0.00606 0.00000 0.01721 0.01727 2.83013 R13 2.05479 0.00271 0.00000 0.00752 0.00752 2.06231 R14 2.31922 -0.01877 0.00000 -0.02014 -0.02014 2.29908 R15 2.06238 0.00349 0.00000 0.00979 0.00979 2.07218 R16 2.08362 0.00701 0.00000 0.02042 0.02042 2.10404 R17 2.85758 0.00681 0.00000 0.01924 0.01903 2.87660 R18 2.85758 0.00681 0.00000 0.01923 0.01902 2.87660 R19 2.04975 -0.00389 0.00000 -0.01070 -0.01070 2.03905 R20 2.65629 -0.00291 0.00000 -0.00486 -0.00492 2.65136 R21 2.04927 -0.00295 0.00000 -0.00811 -0.00811 2.04116 R22 2.64421 0.01611 0.00000 0.03909 0.03888 2.68309 R23 2.04975 -0.00389 0.00000 -0.01070 -0.01070 2.03905 R24 2.65629 -0.00291 0.00000 -0.00486 -0.00492 2.65136 R25 2.04927 -0.00295 0.00000 -0.00811 -0.00811 2.04116 A1 2.10666 0.00040 0.00000 0.00157 0.00129 2.10795 A2 2.09242 -0.00098 0.00000 0.00434 0.00396 2.09638 A3 1.77606 0.00346 0.00000 0.01102 0.01103 1.78710 A4 1.99031 0.00177 0.00000 0.01915 0.01814 2.00846 A5 1.73603 -0.00433 0.00000 -0.03541 -0.03529 1.70074 A6 1.59930 -0.00197 0.00000 -0.03165 -0.03145 1.56785 A7 2.10666 0.00040 0.00000 0.00157 0.00129 2.10795 A8 2.09242 -0.00098 0.00000 0.00434 0.00396 2.09638 A9 1.77607 0.00346 0.00000 0.01102 0.01103 1.78710 A10 1.99031 0.00177 0.00000 0.01915 0.01814 2.00845 A11 1.73603 -0.00433 0.00000 -0.03541 -0.03529 1.70074 A12 1.59930 -0.00197 0.00000 -0.03165 -0.03145 1.56785 A13 2.03345 0.00158 0.00000 0.00919 0.00915 2.04260 A14 2.14287 -0.00219 0.00000 -0.01002 -0.01003 2.13284 A15 2.10685 0.00060 0.00000 0.00075 0.00074 2.10758 A16 2.12899 -0.00185 0.00000 -0.00541 -0.00560 2.12339 A17 2.01867 0.00023 0.00000 -0.00052 -0.00093 2.01774 A18 2.13417 0.00169 0.00000 0.00827 0.00786 2.14203 A19 2.12899 -0.00185 0.00000 -0.00541 -0.00560 2.12339 A20 2.13417 0.00169 0.00000 0.00827 0.00786 2.14203 A21 2.01867 0.00023 0.00000 -0.00052 -0.00093 2.01774 A22 2.03345 0.00158 0.00000 0.00919 0.00915 2.04260 A23 2.14287 -0.00219 0.00000 -0.01002 -0.01003 2.13284 A24 2.10685 0.00060 0.00000 0.00075 0.00073 2.10758 A25 1.88270 -0.00192 0.00000 -0.02105 -0.02101 1.86169 A26 2.02699 -0.00003 0.00000 -0.00169 -0.00161 2.02538 A27 2.02699 -0.00003 0.00000 -0.00169 -0.00161 2.02538 A28 1.89062 0.00198 0.00000 0.01601 0.01592 1.90654 A29 1.89062 0.00198 0.00000 0.01601 0.01592 1.90654 A30 1.73714 -0.00154 0.00000 -0.00304 -0.00319 1.73395 A31 1.55569 -0.00126 0.00000 -0.00875 -0.00856 1.54712 A32 1.77786 0.00180 0.00000 -0.01918 -0.01881 1.75904 A33 1.77578 -0.00564 0.00000 -0.05601 -0.05571 1.72006 A34 2.15969 -0.00169 0.00000 -0.00691 -0.00805 2.15164 A35 1.85838 0.00295 0.00000 0.02229 0.02139 1.87978 A36 2.16626 0.00092 0.00000 0.02363 0.02174 2.18800 A37 2.18470 0.00091 0.00000 0.00341 0.00340 2.18809 A38 1.90025 -0.00133 0.00000 -0.00243 -0.00251 1.89775 A39 2.19029 0.00040 0.00000 0.00102 0.00093 2.19122 A40 1.55569 -0.00126 0.00000 -0.00875 -0.00856 1.54712 A41 1.77785 0.00180 0.00000 -0.01918 -0.01881 1.75904 A42 1.77578 -0.00564 0.00000 -0.05601 -0.05571 1.72007 A43 2.15969 -0.00169 0.00000 -0.00691 -0.00805 2.15164 A44 1.85838 0.00295 0.00000 0.02229 0.02139 1.87978 A45 2.16626 0.00092 0.00000 0.02363 0.02174 2.18800 A46 1.90025 -0.00133 0.00000 -0.00242 -0.00251 1.89775 A47 2.19029 0.00040 0.00000 0.00102 0.00093 2.19122 A48 2.18470 0.00091 0.00000 0.00341 0.00340 2.18809 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.66305 0.00331 0.00000 0.06511 0.06496 2.72801 D3 -1.89551 0.00278 0.00000 0.03545 0.03541 -1.86010 D4 -2.66305 -0.00331 0.00000 -0.06511 -0.06496 -2.72801 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.72463 -0.00053 0.00000 -0.02966 -0.02956 1.69508 D7 1.89551 -0.00278 0.00000 -0.03545 -0.03541 1.86010 D8 -1.72463 0.00053 0.00000 0.02966 0.02956 -1.69508 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17608 -0.00061 0.00000 -0.03262 -0.03270 0.14337 D11 -2.95818 -0.00034 0.00000 -0.02044 -0.02056 -2.97874 D12 2.86523 0.00183 0.00000 0.02545 0.02579 2.89103 D13 -0.26903 0.00211 0.00000 0.03763 0.03794 -0.23109 D14 -1.74095 -0.00201 0.00000 -0.02226 -0.02251 -1.76346 D15 1.40797 -0.00174 0.00000 -0.01008 -0.01036 1.39761 D16 0.68135 0.00039 0.00000 0.00176 0.00181 0.68316 D17 2.85193 -0.00143 0.00000 -0.00990 -0.01051 2.84141 D18 -1.18011 -0.00210 0.00000 -0.01657 -0.01644 -1.19656 D19 2.85071 0.00043 0.00000 -0.00572 -0.00590 2.84481 D20 -1.26190 -0.00140 0.00000 -0.01737 -0.01822 -1.28012 D21 0.98924 -0.00206 0.00000 -0.02405 -0.02415 0.96509 D22 -1.43058 0.00138 0.00000 0.00376 0.00422 -1.42636 D23 0.73999 -0.00045 0.00000 -0.00790 -0.00810 0.73189 D24 2.99113 -0.00111 0.00000 -0.01457 -0.01403 2.97711 D25 -0.17608 0.00061 0.00000 0.03262 0.03270 -0.14337 D26 2.95818 0.00034 0.00000 0.02044 0.02056 2.97874 D27 -2.86523 -0.00183 0.00000 -0.02545 -0.02579 -2.89103 D28 0.26903 -0.00211 0.00000 -0.03763 -0.03794 0.23109 D29 1.74095 0.00201 0.00000 0.02226 0.02251 1.76346 D30 -1.40797 0.00174 0.00000 0.01008 0.01036 -1.39761 D31 -0.68135 -0.00039 0.00000 -0.00176 -0.00181 -0.68316 D32 -2.85193 0.00143 0.00000 0.00990 0.01051 -2.84141 D33 1.18011 0.00210 0.00000 0.01657 0.01644 1.19656 D34 -2.85071 -0.00043 0.00000 0.00572 0.00590 -2.84481 D35 1.26190 0.00140 0.00000 0.01737 0.01822 1.28012 D36 -0.98924 0.00206 0.00000 0.02405 0.02415 -0.96509 D37 1.43058 -0.00138 0.00000 -0.00376 -0.00422 1.42636 D38 -0.73999 0.00045 0.00000 0.00790 0.00810 -0.73189 D39 -2.99113 0.00111 0.00000 0.01457 0.01403 -2.97711 D40 0.17851 -0.00087 0.00000 -0.03385 -0.03378 0.14473 D41 -3.01760 0.00050 0.00000 0.01407 0.01399 -3.00361 D42 -2.95591 -0.00059 0.00000 -0.02189 -0.02177 -2.97768 D43 0.13117 0.00078 0.00000 0.02603 0.02600 0.15716 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.08347 0.00140 0.00000 0.05078 0.05089 3.13436 D46 -3.08347 -0.00140 0.00000 -0.05078 -0.05090 -3.13436 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.17851 0.00087 0.00000 0.03385 0.03378 -0.14473 D49 2.95591 0.00059 0.00000 0.02189 0.02177 2.97768 D50 3.01760 -0.00050 0.00000 -0.01407 -0.01399 3.00361 D51 -0.13117 -0.00078 0.00000 -0.02603 -0.02600 -0.15716 D52 0.92103 0.00250 0.00000 0.00094 0.00122 0.92225 D53 -0.88921 0.00143 0.00000 0.03117 0.03076 -0.85846 D54 2.70117 -0.00362 0.00000 -0.05909 -0.05898 2.64219 D55 3.04173 0.00151 0.00000 -0.01534 -0.01507 3.02666 D56 1.23149 0.00044 0.00000 0.01490 0.01446 1.24596 D57 -1.46131 -0.00462 0.00000 -0.07536 -0.07527 -1.53658 D58 -1.26847 0.00366 0.00000 0.00617 0.00640 -1.26207 D59 -3.07871 0.00259 0.00000 0.03640 0.03593 -3.04278 D60 0.51168 -0.00246 0.00000 -0.05386 -0.05381 0.45787 D61 -0.92102 -0.00250 0.00000 -0.00094 -0.00122 -0.92225 D62 0.88921 -0.00143 0.00000 -0.03117 -0.03076 0.85846 D63 -2.70117 0.00362 0.00000 0.05909 0.05898 -2.64219 D64 -3.04173 -0.00151 0.00000 0.01534 0.01507 -3.02666 D65 -1.23149 -0.00044 0.00000 -0.01490 -0.01446 -1.24596 D66 1.46131 0.00462 0.00000 0.07536 0.07527 1.53658 D67 1.26847 -0.00366 0.00000 -0.00617 -0.00640 1.26207 D68 3.07871 -0.00259 0.00000 -0.03640 -0.03593 3.04278 D69 -0.51168 0.00246 0.00000 0.05386 0.05381 -0.45787 D70 -1.73696 -0.00088 0.00000 -0.00400 -0.00430 -1.74126 D71 1.27541 -0.00102 0.00000 0.01217 0.01141 1.28682 D72 2.93001 0.00154 0.00000 0.01750 0.01824 2.94825 D73 -0.34080 0.00139 0.00000 0.03367 0.03395 -0.30685 D74 0.23934 -0.00270 0.00000 -0.06327 -0.06418 0.17516 D75 -3.03147 -0.00284 0.00000 -0.04710 -0.04847 -3.07994 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.01186 0.00010 0.00000 -0.01645 -0.01598 -3.02783 D78 3.01186 -0.00010 0.00000 0.01645 0.01597 3.02783 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.27541 0.00102 0.00000 -0.01217 -0.01141 -1.28682 D81 1.73696 0.00088 0.00000 0.00400 0.00430 1.74126 D82 0.34080 -0.00139 0.00000 -0.03367 -0.03395 0.30685 D83 -2.93001 -0.00154 0.00000 -0.01750 -0.01824 -2.94825 D84 3.03147 0.00284 0.00000 0.04710 0.04847 3.07994 D85 -0.23934 0.00270 0.00000 0.06327 0.06418 -0.17516 Item Value Threshold Converged? Maximum Force 0.019325 0.000450 NO RMS Force 0.003866 0.000300 NO Maximum Displacement 0.255002 0.001800 NO RMS Displacement 0.049285 0.001200 NO Predicted change in Energy=-5.305298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897179 0.282197 -0.004127 2 6 0 -1.897176 -1.104041 -0.004127 3 6 0 -2.849639 -1.863958 0.844915 4 6 0 -3.663668 -1.077857 1.825896 5 6 0 -3.663670 0.256008 1.825896 6 6 0 -2.849644 1.042112 0.844916 7 1 0 -1.504599 0.829403 -0.862028 8 1 0 -1.504596 -1.651246 -0.862029 9 1 0 -4.255018 -1.667910 2.528134 10 1 0 -4.255022 0.846058 2.528135 11 8 0 -2.988507 -3.068500 0.745106 12 8 0 -2.988514 2.246653 0.745107 13 6 0 0.602845 -0.410919 0.411303 14 1 0 0.549845 -0.410919 -0.683966 15 1 0 1.683663 -0.410920 0.678714 16 6 0 -0.087639 0.749595 1.113893 17 1 0 0.060005 1.781895 0.836698 18 6 0 -0.500452 0.298995 2.376853 19 1 0 -0.866554 0.926966 3.175802 20 6 0 -0.087639 -1.571435 1.113891 21 1 0 0.060006 -2.603735 0.836695 22 6 0 -0.500452 -1.120837 2.376852 23 1 0 -0.866553 -1.748810 3.175800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386237 0.000000 3 C 2.496805 1.485104 0.000000 4 C 2.884305 2.543651 1.497638 0.000000 5 C 2.543651 2.884305 2.473707 1.333865 0.000000 6 C 1.485104 2.496806 2.906070 2.473707 1.497638 7 H 1.090664 2.151352 3.460778 3.940070 3.495040 8 H 2.151352 1.090664 2.183586 3.495040 3.940070 9 H 3.971734 3.505669 2.201534 1.091328 2.131734 10 H 3.505669 3.971734 3.486046 2.131734 1.091328 11 O 3.602710 2.368851 1.216621 2.363600 3.560380 12 O 2.368851 3.602710 4.114168 3.560380 2.363601 13 C 2.627377 2.627376 3.770808 4.544118 4.544118 14 H 2.632587 2.632586 4.000662 4.949535 4.949535 15 H 3.710675 3.710674 4.763379 5.509517 5.509518 16 C 2.177811 2.821410 3.812040 4.078542 3.679479 17 H 2.605120 3.586944 4.664584 4.798170 4.143983 18 C 2.760470 3.096517 3.541734 3.493595 3.211128 19 H 3.404389 3.911409 4.141850 3.696676 3.177466 20 C 2.821409 2.177808 2.790441 3.679477 4.078541 21 H 3.586942 2.605116 3.002228 4.143980 4.798167 22 C 3.096516 2.760468 2.901334 3.211127 3.493594 23 H 3.911408 3.404387 3.062501 3.177463 3.696674 6 7 8 9 10 6 C 0.000000 7 H 2.183586 0.000000 8 H 3.460779 2.480649 0.000000 9 H 3.486046 5.029371 4.365582 0.000000 10 H 2.201534 4.365582 5.029371 2.513968 0.000000 11 O 4.114168 4.469734 2.606432 2.597093 4.484085 12 O 1.216621 2.606432 4.469734 4.484085 2.597094 13 C 3.770809 2.757008 2.757007 5.446084 5.446085 14 H 4.000662 2.406417 2.406417 5.914754 5.914755 15 H 4.763380 3.751974 3.751972 6.345732 6.345733 16 C 2.790445 2.432778 3.417026 5.021100 4.401870 17 H 3.002233 2.498179 4.137645 5.777675 4.728235 18 C 2.901337 3.432200 3.911790 4.241269 3.797230 19 H 3.062504 4.089094 4.833048 4.316775 3.450758 20 C 3.812039 3.417025 2.432775 4.401868 5.021099 21 H 4.664582 4.137643 2.498175 4.728231 5.777673 22 C 3.541734 3.911790 3.432199 3.797228 4.241268 23 H 4.141849 4.833047 4.089093 3.450755 4.316773 11 12 13 14 15 11 O 0.000000 12 O 5.315154 0.000000 13 C 4.480175 4.480176 0.000000 14 H 4.650260 4.650261 1.096550 0.000000 15 H 5.375529 5.375532 1.113408 1.772694 0.000000 16 C 4.809250 3.285158 1.522234 2.232817 2.161871 17 H 5.729585 3.085103 2.298711 2.713078 2.733068 18 C 4.493666 3.556181 2.363183 3.312962 2.856224 19 H 5.135632 3.486053 3.404633 4.323648 3.811691 20 C 3.285154 4.809249 1.522234 2.232818 2.161871 21 H 3.085098 5.729584 2.298711 2.713078 2.733067 22 C 3.556178 4.493667 2.363183 3.312962 2.856224 23 H 3.486050 5.135632 3.404633 4.323648 3.811691 16 17 18 19 20 16 C 0.000000 17 H 1.079018 0.000000 18 C 1.403041 2.210245 0.000000 19 H 2.211253 2.657221 1.080137 0.000000 20 C 2.321030 3.368005 2.294340 3.331695 0.000000 21 H 3.368005 4.385629 3.333473 4.335410 1.079018 22 C 2.294340 3.333473 1.419832 2.228419 1.403041 23 H 3.331695 4.335410 2.228419 2.675776 2.211253 21 22 23 21 H 0.000000 22 C 2.210245 0.000000 23 H 2.657221 1.080137 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079791 -0.693119 -1.091269 2 6 0 0.079789 0.693118 -1.091268 3 6 0 1.066332 1.453036 -0.282076 4 6 0 1.919978 0.666935 0.664630 5 6 0 1.919980 -0.666931 0.664630 6 6 0 1.066336 -1.453034 -0.282076 7 1 0 -0.347705 -1.240325 -1.932316 8 1 0 -0.347708 1.240324 -1.932316 9 1 0 2.539682 1.256987 1.341979 10 1 0 2.539685 -1.256981 1.341979 11 8 0 1.200982 2.657578 -0.387506 12 8 0 1.200988 -2.657576 -0.387507 13 6 0 -2.401053 -0.000002 -0.573472 14 1 0 -2.393098 -0.000003 -1.669993 15 1 0 -3.469971 -0.000002 -0.261879 16 6 0 -1.682284 -1.160517 0.100155 17 1 0 -1.841193 -2.192817 -0.170739 18 6 0 -1.217929 -0.709917 1.345088 19 1 0 -0.819311 -1.337888 2.128320 20 6 0 -1.682284 1.160513 0.100154 21 1 0 -1.841194 2.192813 -0.170742 22 6 0 -1.217929 0.709915 1.345087 23 1 0 -0.819311 1.337887 2.128319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0547473 1.0302052 0.6856815 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.2017937305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.000000 -0.020114 0.000000 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.475252926614E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0011 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 -0.007522877 -0.005870167 -0.003988975 2 6 -0.007523032 0.005870192 -0.003988937 3 6 -0.000861551 -0.007248647 0.000983610 4 6 -0.000017529 0.001271050 0.000673976 5 6 -0.000017558 -0.001270964 0.000674011 6 6 -0.000861480 0.007248420 0.000983583 7 1 0.002069859 0.001936390 0.000304994 8 1 0.002069859 -0.001936374 0.000304937 9 1 -0.000109698 -0.001277397 -0.000326463 10 1 -0.000109690 0.001277388 -0.000326474 11 8 0.000815001 0.003087981 0.000585189 12 8 0.000814983 -0.003087893 0.000585217 13 6 -0.000077525 -0.000000032 0.004389360 14 1 0.000659036 0.000000014 -0.000312497 15 1 0.000286908 0.000000005 -0.001472152 16 6 0.006689820 0.000927824 0.008690910 17 1 -0.000926650 -0.001694748 -0.001831950 18 6 -0.001823619 0.003934779 -0.005871072 19 1 0.001253059 -0.001645883 -0.000522603 20 6 0.006689831 -0.000927688 0.008690909 21 1 -0.000926584 0.001694660 -0.001831913 22 6 -0.001823621 -0.003934773 -0.005871084 23 1 0.001253056 0.001645861 -0.000522576 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690910 RMS 0.003322281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006015467 RMS 0.001285353 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.35D-03 DEPred=-5.31D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9191D-01 Trust test= 1.01D+00 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00858 0.00983 0.00984 0.01021 0.01646 Eigenvalues --- 0.01715 0.01749 0.02031 0.02067 0.02164 Eigenvalues --- 0.02306 0.02913 0.03001 0.03434 0.03536 Eigenvalues --- 0.03647 0.04502 0.05287 0.06313 0.06332 Eigenvalues --- 0.06771 0.07210 0.07320 0.07519 0.07718 Eigenvalues --- 0.07932 0.08785 0.10221 0.10546 0.13304 Eigenvalues --- 0.13452 0.15749 0.15884 0.15950 0.16000 Eigenvalues --- 0.16635 0.18552 0.22406 0.24987 0.24994 Eigenvalues --- 0.26211 0.27539 0.32091 0.32123 0.32968 Eigenvalues --- 0.33672 0.34089 0.34647 0.34928 0.35121 Eigenvalues --- 0.35164 0.35257 0.35339 0.35435 0.35458 Eigenvalues --- 0.35465 0.38409 0.38859 0.41837 0.44494 Eigenvalues --- 0.54736 0.90102 0.92229 RFO step: Lambda=-2.63992574D-03 EMin= 8.57887895D-03 Quartic linear search produced a step of 0.13326. Iteration 1 RMS(Cart)= 0.01888477 RMS(Int)= 0.00039134 Iteration 2 RMS(Cart)= 0.00032843 RMS(Int)= 0.00023347 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00023347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61961 -0.00049 -0.00600 -0.00756 -0.01331 2.60630 R2 2.80644 0.00242 0.00120 0.00885 0.01009 2.81653 R3 2.06106 0.00148 0.00113 0.00580 0.00693 2.06799 R4 4.11547 0.00581 -0.00674 0.09988 0.09317 4.20864 R5 2.80644 0.00242 0.00120 0.00885 0.01009 2.81653 R6 2.06106 0.00148 0.00113 0.00581 0.00693 2.06799 R7 4.11546 0.00582 -0.00674 0.09988 0.09318 4.20864 R8 2.83013 0.00124 0.00230 0.00660 0.00886 2.83898 R9 2.29908 -0.00320 -0.00268 -0.00666 -0.00934 2.28974 R10 2.52064 0.00180 -0.00279 0.00093 -0.00193 2.51871 R11 2.06231 0.00054 0.00100 0.00272 0.00373 2.06604 R12 2.83013 0.00124 0.00230 0.00660 0.00886 2.83898 R13 2.06231 0.00054 0.00100 0.00272 0.00373 2.06604 R14 2.29908 -0.00320 -0.00268 -0.00666 -0.00934 2.28974 R15 2.07218 0.00028 0.00131 0.00222 0.00352 2.07570 R16 2.10404 -0.00008 0.00272 0.00249 0.00521 2.10925 R17 2.87660 -0.00080 0.00254 -0.00170 0.00066 2.87726 R18 2.87660 -0.00080 0.00254 -0.00170 0.00066 2.87726 R19 2.03905 -0.00128 -0.00143 -0.00546 -0.00688 2.03217 R20 2.65136 -0.00602 -0.00066 -0.01528 -0.01592 2.63544 R21 2.04116 -0.00177 -0.00108 -0.00665 -0.00773 2.03344 R22 2.68309 0.00096 0.00518 0.00883 0.01406 2.69716 R23 2.03905 -0.00128 -0.00143 -0.00546 -0.00688 2.03217 R24 2.65136 -0.00602 -0.00066 -0.01528 -0.01592 2.63544 R25 2.04116 -0.00177 -0.00108 -0.00665 -0.00773 2.03344 A1 2.10795 0.00075 0.00017 0.00393 0.00387 2.11182 A2 2.09638 0.00020 0.00053 0.01135 0.01149 2.10787 A3 1.78710 -0.00040 0.00147 -0.00381 -0.00236 1.78474 A4 2.00846 -0.00047 0.00242 0.00002 0.00163 2.01009 A5 1.70074 -0.00033 -0.00470 -0.01398 -0.01863 1.68212 A6 1.56785 -0.00059 -0.00419 -0.02148 -0.02553 1.54231 A7 2.10795 0.00075 0.00017 0.00393 0.00387 2.11182 A8 2.09638 0.00020 0.00053 0.01135 0.01149 2.10787 A9 1.78710 -0.00040 0.00147 -0.00381 -0.00236 1.78474 A10 2.00845 -0.00047 0.00242 0.00002 0.00163 2.01009 A11 1.70074 -0.00033 -0.00470 -0.01398 -0.01862 1.68212 A12 1.56785 -0.00059 -0.00419 -0.02148 -0.02553 1.54232 A13 2.04260 -0.00122 0.00122 -0.00398 -0.00273 2.03987 A14 2.13284 0.00051 -0.00134 0.00096 -0.00042 2.13242 A15 2.10758 0.00071 0.00010 0.00322 0.00327 2.11086 A16 2.12339 0.00052 -0.00075 0.00262 0.00173 2.12512 A17 2.01774 -0.00147 -0.00012 -0.01023 -0.01037 2.00737 A18 2.14203 0.00095 0.00105 0.00762 0.00865 2.15069 A19 2.12339 0.00052 -0.00075 0.00262 0.00173 2.12512 A20 2.14203 0.00095 0.00105 0.00762 0.00865 2.15069 A21 2.01774 -0.00147 -0.00012 -0.01023 -0.01037 2.00738 A22 2.04260 -0.00122 0.00122 -0.00398 -0.00273 2.03987 A23 2.13284 0.00051 -0.00134 0.00096 -0.00042 2.13242 A24 2.10758 0.00071 0.00010 0.00322 0.00327 2.11086 A25 1.86169 -0.00065 -0.00280 -0.01367 -0.01643 1.84526 A26 2.02538 -0.00024 -0.00021 -0.00213 -0.00226 2.02312 A27 2.02538 -0.00024 -0.00021 -0.00213 -0.00226 2.02312 A28 1.90654 0.00065 0.00212 0.00838 0.01037 1.91691 A29 1.90654 0.00065 0.00212 0.00838 0.01037 1.91691 A30 1.73395 0.00000 -0.00042 0.00390 0.00338 1.73733 A31 1.54712 0.00153 -0.00114 0.01128 0.01017 1.55729 A32 1.75904 -0.00043 -0.00251 -0.01364 -0.01581 1.74323 A33 1.72006 -0.00189 -0.00742 -0.02578 -0.03317 1.68690 A34 2.15164 -0.00059 -0.00107 -0.00786 -0.00933 2.14231 A35 1.87978 -0.00028 0.00285 0.00149 0.00416 1.88394 A36 2.18800 0.00117 0.00290 0.01717 0.01926 2.20727 A37 2.18809 0.00071 0.00045 0.00665 0.00704 2.19513 A38 1.89775 0.00034 -0.00033 0.00113 0.00069 1.89844 A39 2.19122 -0.00098 0.00012 -0.00556 -0.00555 2.18567 A40 1.54712 0.00153 -0.00114 0.01128 0.01017 1.55729 A41 1.75904 -0.00043 -0.00251 -0.01363 -0.01581 1.74323 A42 1.72007 -0.00189 -0.00742 -0.02578 -0.03317 1.68690 A43 2.15164 -0.00059 -0.00107 -0.00786 -0.00933 2.14231 A44 1.87978 -0.00028 0.00285 0.00149 0.00417 1.88394 A45 2.18800 0.00117 0.00290 0.01717 0.01926 2.20726 A46 1.89775 0.00034 -0.00033 0.00113 0.00069 1.89844 A47 2.19122 -0.00098 0.00012 -0.00556 -0.00555 2.18567 A48 2.18809 0.00071 0.00045 0.00665 0.00704 2.19513 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.72801 0.00126 0.00866 0.04287 0.05168 2.77969 D3 -1.86010 0.00037 0.00472 0.01825 0.02301 -1.83709 D4 -2.72801 -0.00126 -0.00866 -0.04287 -0.05168 -2.77969 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.69508 -0.00089 -0.00394 -0.02462 -0.02868 1.66640 D7 1.86010 -0.00037 -0.00472 -0.01825 -0.02301 1.83709 D8 -1.69508 0.00089 0.00394 0.02462 0.02868 -1.66640 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.14337 -0.00047 -0.00436 -0.02000 -0.02437 0.11900 D11 -2.97874 -0.00060 -0.00274 -0.03140 -0.03415 -3.01289 D12 2.89103 0.00086 0.00344 0.02334 0.02677 2.91780 D13 -0.23109 0.00073 0.00506 0.01194 0.01700 -0.21409 D14 -1.76346 -0.00003 -0.00300 -0.00728 -0.01026 -1.77372 D15 1.39761 -0.00016 -0.00138 -0.01867 -0.02004 1.37757 D16 0.68316 -0.00040 0.00024 -0.00476 -0.00451 0.67865 D17 2.84141 -0.00072 -0.00140 -0.01174 -0.01348 2.82793 D18 -1.19656 -0.00030 -0.00219 -0.00737 -0.00930 -1.20586 D19 2.84481 0.00017 -0.00079 -0.00665 -0.00748 2.83733 D20 -1.28012 -0.00015 -0.00243 -0.01362 -0.01646 -1.29658 D21 0.96509 0.00027 -0.00322 -0.00925 -0.01227 0.95282 D22 -1.42636 -0.00041 0.00056 -0.01052 -0.00980 -1.43616 D23 0.73189 -0.00073 -0.00108 -0.01750 -0.01878 0.71311 D24 2.97711 -0.00031 -0.00187 -0.01313 -0.01460 2.96251 D25 -0.14337 0.00047 0.00436 0.02000 0.02437 -0.11900 D26 2.97874 0.00060 0.00274 0.03139 0.03415 3.01289 D27 -2.89103 -0.00086 -0.00344 -0.02334 -0.02677 -2.91780 D28 0.23109 -0.00073 -0.00506 -0.01194 -0.01700 0.21409 D29 1.76346 0.00003 0.00300 0.00727 0.01026 1.77372 D30 -1.39761 0.00016 0.00138 0.01867 0.02003 -1.37757 D31 -0.68316 0.00040 -0.00024 0.00476 0.00451 -0.67865 D32 -2.84141 0.00072 0.00140 0.01174 0.01348 -2.82793 D33 1.19656 0.00030 0.00219 0.00737 0.00930 1.20586 D34 -2.84481 -0.00017 0.00079 0.00665 0.00748 -2.83733 D35 1.28012 0.00015 0.00243 0.01362 0.01646 1.29658 D36 -0.96509 -0.00027 0.00322 0.00925 0.01227 -0.95282 D37 1.42636 0.00041 -0.00056 0.01052 0.00980 1.43616 D38 -0.73189 0.00073 0.00108 0.01750 0.01878 -0.71311 D39 -2.97711 0.00031 0.00187 0.01313 0.01460 -2.96251 D40 0.14473 -0.00050 -0.00450 -0.02030 -0.02476 0.11997 D41 -3.00361 -0.00031 0.00186 -0.01798 -0.01614 -3.01975 D42 -2.97768 -0.00062 -0.00290 -0.03149 -0.03436 -3.01205 D43 0.15716 -0.00043 0.00346 -0.02917 -0.02575 0.13142 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13436 0.00019 0.00678 0.00242 0.00926 -3.13957 D46 -3.13436 -0.00019 -0.00678 -0.00241 -0.00926 3.13957 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.14473 0.00050 0.00450 0.02030 0.02476 -0.11997 D49 2.97768 0.00062 0.00290 0.03149 0.03436 3.01205 D50 3.00361 0.00031 -0.00186 0.01798 0.01614 3.01975 D51 -0.15716 0.00043 -0.00346 0.02917 0.02575 -0.13142 D52 0.92225 0.00082 0.00016 0.00750 0.00780 0.93004 D53 -0.85846 0.00039 0.00410 0.01728 0.02111 -0.83735 D54 2.64219 -0.00068 -0.00786 -0.01594 -0.02368 2.61851 D55 3.02666 0.00031 -0.00201 -0.00543 -0.00733 3.01933 D56 1.24596 -0.00012 0.00193 0.00436 0.00598 1.25194 D57 -1.53658 -0.00120 -0.01003 -0.02886 -0.03880 -1.57539 D58 -1.26207 0.00125 0.00085 0.00851 0.00942 -1.25265 D59 -3.04278 0.00082 0.00479 0.01829 0.02273 -3.02004 D60 0.45787 -0.00026 -0.00717 -0.01493 -0.02205 0.43582 D61 -0.92225 -0.00082 -0.00016 -0.00750 -0.00780 -0.93004 D62 0.85846 -0.00039 -0.00410 -0.01728 -0.02111 0.83735 D63 -2.64219 0.00068 0.00786 0.01594 0.02368 -2.61851 D64 -3.02666 -0.00031 0.00201 0.00543 0.00733 -3.01933 D65 -1.24596 0.00012 -0.00193 -0.00435 -0.00598 -1.25193 D66 1.53658 0.00120 0.01003 0.02886 0.03880 1.57539 D67 1.26207 -0.00125 -0.00085 -0.00851 -0.00942 1.25265 D68 3.04278 -0.00082 -0.00479 -0.01829 -0.02273 3.02005 D69 -0.45787 0.00026 0.00717 0.01493 0.02205 -0.43582 D70 -1.74126 0.00059 -0.00057 -0.00599 -0.00662 -1.74788 D71 1.28682 0.00110 0.00152 0.01409 0.01535 1.30217 D72 2.94825 -0.00038 0.00243 -0.00988 -0.00721 2.94103 D73 -0.30685 0.00013 0.00452 0.01021 0.01475 -0.29210 D74 0.17516 -0.00102 -0.00855 -0.03735 -0.04651 0.12866 D75 -3.07994 -0.00050 -0.00646 -0.01727 -0.02454 -3.10448 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.02783 -0.00065 -0.00213 -0.02112 -0.02284 -3.05067 D78 3.02783 0.00065 0.00213 0.02112 0.02284 3.05067 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.28682 -0.00110 -0.00152 -0.01409 -0.01535 -1.30217 D81 1.74126 -0.00059 0.00057 0.00599 0.00662 1.74788 D82 0.30685 -0.00013 -0.00452 -0.01021 -0.01475 0.29210 D83 -2.94825 0.00038 -0.00243 0.00988 0.00722 -2.94103 D84 3.07994 0.00050 0.00646 0.01727 0.02454 3.10448 D85 -0.17516 0.00102 0.00855 0.03735 0.04651 -0.12866 Item Value Threshold Converged? Maximum Force 0.006015 0.000450 NO RMS Force 0.001285 0.000300 NO Maximum Displacement 0.067929 0.001800 NO RMS Displacement 0.018940 0.001200 NO Predicted change in Energy=-1.483518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.923537 0.278675 -0.021876 2 6 0 -1.923534 -1.100519 -0.021876 3 6 0 -2.855413 -1.868123 0.852088 4 6 0 -3.671050 -1.077346 1.835138 5 6 0 -3.671051 0.255496 1.835138 6 6 0 -2.855416 1.046276 0.852089 7 1 0 -1.509855 0.838562 -0.866245 8 1 0 -1.509853 -1.660404 -0.866246 9 1 0 -4.253604 -1.676400 2.540167 10 1 0 -4.253607 0.854549 2.540168 11 8 0 -2.966841 -3.072274 0.776137 12 8 0 -2.966848 2.250427 0.776139 13 6 0 0.628248 -0.410919 0.424881 14 1 0 0.585791 -0.410919 -0.672712 15 1 0 1.713526 -0.410919 0.685641 16 6 0 -0.069473 0.751524 1.117823 17 1 0 0.073040 1.775461 0.821724 18 6 0 -0.523197 0.302716 2.357846 19 1 0 -0.898930 0.923439 3.152458 20 6 0 -0.069472 -1.573364 1.117822 21 1 0 0.073042 -2.597301 0.821722 22 6 0 -0.523196 -1.124559 2.357845 23 1 0 -0.898928 -1.745282 3.152457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379194 0.000000 3 C 2.498189 1.490445 0.000000 4 C 2.888095 2.550068 1.502324 0.000000 5 C 2.550067 2.888095 2.478187 1.332842 0.000000 6 C 1.490444 2.498189 2.914398 2.478187 1.502324 7 H 1.094333 2.155023 3.476972 3.954608 3.508304 8 H 2.155023 1.094333 2.192339 3.508304 3.954608 9 H 3.976883 3.510688 2.200297 1.093299 2.137442 10 H 3.510687 3.976883 3.495354 2.137442 1.093299 11 O 3.599190 2.369205 1.211679 2.365826 3.562506 12 O 2.369205 3.599190 4.120757 3.562506 2.365826 13 C 2.680809 2.680808 3.800242 4.573501 4.573501 14 H 2.682509 2.682508 4.036130 4.985391 4.985391 15 H 3.768865 3.768864 4.798578 5.546091 5.546091 16 C 2.227117 2.857712 3.833356 4.102518 3.705664 17 H 2.634074 3.601282 4.674661 4.814947 4.165995 18 C 2.761268 3.097271 3.524071 3.476603 3.191307 19 H 3.397342 3.901617 4.112462 3.663758 3.141041 20 C 2.857711 2.227114 2.814065 3.705663 4.102516 21 H 3.601281 2.634071 3.018024 4.165993 4.814945 22 C 3.097271 2.761267 2.873922 3.191306 3.476602 23 H 3.901617 3.397341 3.022353 3.141040 3.663756 6 7 8 9 10 6 C 0.000000 7 H 2.192339 0.000000 8 H 3.476972 2.498966 0.000000 9 H 3.495354 5.045476 4.374023 0.000000 10 H 2.200297 4.374023 5.045476 2.530949 0.000000 11 O 4.120757 4.484960 2.610290 2.591529 4.493052 12 O 1.211679 2.610290 4.484960 4.493052 2.591529 13 C 3.800242 2.792793 2.792793 5.468854 5.468854 14 H 4.036129 2.447527 2.447528 5.945064 5.945064 15 H 4.798579 3.789425 3.789424 6.375528 6.375528 16 C 2.814067 2.453325 3.439276 5.042304 4.420482 17 H 3.018027 2.496513 4.142459 5.795536 4.745629 18 C 2.873922 3.413998 3.901551 4.226829 3.775410 19 H 3.022355 4.065760 4.816581 4.288112 3.410793 20 C 3.833355 3.439274 2.453323 4.420480 5.042303 21 H 4.674660 4.142457 2.496511 4.745628 5.795535 22 C 3.524071 3.901550 3.413998 3.775409 4.226828 23 H 4.112461 4.816580 4.065760 3.410791 4.288111 11 12 13 14 15 11 O 0.000000 12 O 5.322701 0.000000 13 C 4.486743 4.486743 0.000000 14 H 4.669387 4.669387 1.098414 0.000000 15 H 5.384871 5.384873 1.116165 1.765477 0.000000 16 C 4.809670 3.279976 1.522583 2.233083 2.171898 17 H 5.722193 3.077107 2.290415 2.697501 2.736782 18 C 4.456878 3.502400 2.360393 3.305059 2.882443 19 H 5.088112 3.418198 3.398891 4.314723 3.832835 20 C 3.279974 4.809668 1.522583 2.233083 2.171898 21 H 3.077104 5.722192 2.290415 2.697501 2.736781 22 C 3.502399 4.456877 2.360393 3.305059 2.882443 23 H 3.418197 5.088111 3.398891 4.314723 3.832835 16 17 18 19 20 16 C 0.000000 17 H 1.075376 0.000000 18 C 1.394614 2.210010 0.000000 19 H 2.203927 2.665143 1.076048 0.000000 20 C 2.324887 3.364909 2.294167 3.325924 0.000000 21 H 3.364909 4.372762 3.335458 4.332744 1.075376 22 C 2.294167 3.335458 1.427275 2.228650 1.394614 23 H 3.325924 4.332744 2.228650 2.668721 2.203927 21 22 23 21 H 0.000000 22 C 2.210010 0.000000 23 H 2.665143 1.076048 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093984 -0.689597 -1.114750 2 6 0 0.093985 0.689597 -1.114749 3 6 0 1.069291 1.457198 -0.289525 4 6 0 1.934074 0.666418 0.650578 5 6 0 1.934072 -0.666424 0.650578 6 6 0 1.069286 -1.457201 -0.289526 7 1 0 -0.362288 -1.249482 -1.936886 8 1 0 -0.362285 1.249484 -1.936886 9 1 0 2.551882 1.265471 1.324931 10 1 0 2.551879 -1.265479 1.324931 11 8 0 1.176698 2.661349 -0.371069 12 8 0 1.176690 -2.661352 -0.371070 13 6 0 -2.431648 0.000004 -0.538233 14 1 0 -2.445310 0.000004 -1.636562 15 1 0 -3.502190 0.000006 -0.222378 16 6 0 -1.699446 -1.162441 0.118165 17 1 0 -1.856899 -2.186379 -0.170268 18 6 0 -1.182973 -0.713636 1.333394 19 1 0 -0.767145 -1.334360 2.107776 20 6 0 -1.699440 1.162446 0.118165 21 1 0 -1.856891 2.186384 -0.170268 22 6 0 -1.182971 0.713639 1.333393 23 1 0 -0.767140 1.334361 2.107776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0546291 1.0293482 0.6834097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.8927175111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000000 -0.004022 0.000001 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.444955484730E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 1.0011 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 -0.012823486 -0.010804325 -0.008092811 2 6 -0.012823629 0.010804320 -0.008092856 3 6 0.001188126 0.001686747 0.001850968 4 6 0.000859748 -0.001110159 -0.000622894 5 6 0.000859735 0.001110172 -0.000622894 6 6 0.001188096 -0.001686585 0.001850994 7 1 0.001602147 0.000492912 0.002476836 8 1 0.001602149 -0.000492908 0.002476867 9 1 0.000098528 0.000032233 -0.000812128 10 1 0.000098531 -0.000032233 -0.000812134 11 8 -0.000395553 -0.002815613 -0.000148324 12 8 -0.000395534 0.002815430 -0.000148315 13 6 -0.003882239 0.000000002 0.001284279 14 1 -0.000398889 0.000000007 0.000439185 15 1 -0.002078398 0.000000004 -0.000346416 16 6 0.012558459 -0.000415922 0.013521038 17 1 -0.000984086 -0.000093706 -0.001392651 18 6 0.001329873 0.007351648 -0.008099910 19 1 -0.000253936 -0.000491866 0.000631319 20 6 0.012558539 0.000415895 0.013521074 21 1 -0.000984090 0.000093740 -0.001392628 22 6 0.001329841 -0.007351670 -0.008099911 23 1 -0.000253934 0.000491877 0.000631312 ------------------------------------------------------------------- Cartesian Forces: Max 0.013521074 RMS 0.004966390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011188901 RMS 0.001801199 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.03D-03 DEPred=-1.48D-03 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 8.4853D-01 7.6270D-01 Trust test= 2.04D+00 RLast= 2.54D-01 DXMaxT set to 7.63D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.40661 0.00206 0.00838 0.00984 0.01029 Eigenvalues --- 0.01167 0.01713 0.01728 0.01775 0.02063 Eigenvalues --- 0.02172 0.02313 0.02354 0.02891 0.03436 Eigenvalues --- 0.03457 0.03626 0.04466 0.05402 0.06096 Eigenvalues --- 0.06408 0.06890 0.07364 0.07381 0.07729 Eigenvalues --- 0.07731 0.07974 0.08409 0.10721 0.12952 Eigenvalues --- 0.13356 0.15222 0.15836 0.15887 0.16000 Eigenvalues --- 0.16580 0.17619 0.22058 0.22434 0.24998 Eigenvalues --- 0.25015 0.27092 0.27652 0.32156 0.32165 Eigenvalues --- 0.33481 0.34112 0.34404 0.34648 0.34886 Eigenvalues --- 0.35121 0.35151 0.35257 0.35435 0.35436 Eigenvalues --- 0.35457 0.35465 0.38462 0.41114 0.42382 Eigenvalues --- 0.53690 0.82901 0.92229 RFO step: Lambda=-4.07267227D-01 EMin=-4.06605375D-01 I= 1 Eig= -4.07D-01 Dot1= 9.85D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.85D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.31D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07979756 RMS(Int)= 0.00525665 Iteration 2 RMS(Cart)= 0.00846342 RMS(Int)= 0.00075381 Iteration 3 RMS(Cart)= 0.00001566 RMS(Int)= 0.00075375 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60630 -0.00612 0.00000 -0.19339 -0.19509 2.41121 R2 2.81653 -0.00015 0.00000 -0.08412 -0.08403 2.73250 R3 2.06799 -0.00105 0.00000 -0.07861 -0.07861 1.98938 R4 4.20864 0.01119 0.00000 0.24284 0.24242 4.45106 R5 2.81653 -0.00015 0.00000 -0.08413 -0.08404 2.73250 R6 2.06799 -0.00105 0.00000 -0.07861 -0.07861 1.98938 R7 4.20864 0.01119 0.00000 0.24284 0.24241 4.45105 R8 2.83898 -0.00167 0.00000 -0.08609 -0.08618 2.75280 R9 2.28974 0.00284 0.00000 0.09760 0.09760 2.38734 R10 2.51871 0.00069 0.00000 -0.04193 -0.04210 2.47660 R11 2.06604 -0.00059 0.00000 -0.03310 -0.03310 2.03293 R12 2.83898 -0.00167 0.00000 -0.08609 -0.08618 2.75280 R13 2.06604 -0.00059 0.00000 -0.03310 -0.03310 2.03293 R14 2.28974 0.00284 0.00000 0.09759 0.09759 2.38733 R15 2.07570 -0.00042 0.00000 -0.01795 -0.01795 2.05775 R16 2.10925 -0.00210 0.00000 -0.05493 -0.05493 2.05431 R17 2.87726 -0.00254 0.00000 -0.04425 -0.04287 2.83440 R18 2.87726 -0.00254 0.00000 -0.04425 -0.04287 2.83440 R19 2.03217 0.00016 0.00000 0.04262 0.04262 2.07478 R20 2.63544 -0.00769 0.00000 -0.03616 -0.03613 2.59931 R21 2.03344 0.00027 0.00000 0.06382 0.06382 2.09726 R22 2.69716 0.00469 0.00000 0.12800 0.12810 2.82526 R23 2.03217 0.00016 0.00000 0.04261 0.04261 2.07478 R24 2.63544 -0.00769 0.00000 -0.03616 -0.03613 2.59931 R25 2.03344 0.00027 0.00000 0.06382 0.06382 2.09726 A1 2.11182 0.00103 0.00000 0.00807 0.00875 2.12057 A2 2.10787 0.00004 0.00000 -0.00533 -0.00584 2.10203 A3 1.78474 0.00002 0.00000 0.01458 0.01364 1.79838 A4 2.01009 -0.00066 0.00000 -0.00212 -0.00225 2.00784 A5 1.68212 -0.00037 0.00000 0.00011 0.00044 1.68255 A6 1.54231 -0.00099 0.00000 -0.01872 -0.01841 1.52390 A7 2.11182 0.00103 0.00000 0.00807 0.00875 2.12057 A8 2.10787 0.00004 0.00000 -0.00533 -0.00584 2.10203 A9 1.78474 0.00002 0.00000 0.01459 0.01364 1.79838 A10 2.01009 -0.00066 0.00000 -0.00212 -0.00225 2.00784 A11 1.68212 -0.00037 0.00000 0.00011 0.00044 1.68255 A12 1.54232 -0.00099 0.00000 -0.01872 -0.01841 1.52390 A13 2.03987 -0.00093 0.00000 0.01512 0.01486 2.05473 A14 2.13242 0.00059 0.00000 -0.00153 -0.00155 2.13087 A15 2.11086 0.00034 0.00000 -0.01382 -0.01383 2.09703 A16 2.12512 -0.00005 0.00000 -0.02247 -0.02290 2.10223 A17 2.00737 -0.00034 0.00000 0.04937 0.04957 2.05694 A18 2.15069 0.00038 0.00000 -0.02688 -0.02668 2.12401 A19 2.12512 -0.00005 0.00000 -0.02247 -0.02290 2.10223 A20 2.15069 0.00038 0.00000 -0.02688 -0.02668 2.12401 A21 2.00738 -0.00034 0.00000 0.04936 0.04957 2.05694 A22 2.03987 -0.00093 0.00000 0.01512 0.01485 2.05472 A23 2.13242 0.00059 0.00000 -0.00153 -0.00155 2.13087 A24 2.11086 0.00034 0.00000 -0.01382 -0.01383 2.09703 A25 1.84526 0.00043 0.00000 0.04666 0.04659 1.89185 A26 2.02312 -0.00037 0.00000 0.00184 0.00198 2.02510 A27 2.02312 -0.00037 0.00000 0.00184 0.00198 2.02510 A28 1.91691 -0.00060 0.00000 -0.05706 -0.05669 1.86022 A29 1.91691 -0.00060 0.00000 -0.05706 -0.05669 1.86022 A30 1.73733 0.00143 0.00000 0.05234 0.05091 1.78824 A31 1.55729 -0.00060 0.00000 -0.09404 -0.09190 1.46540 A32 1.74323 -0.00032 0.00000 0.00052 0.00055 1.74378 A33 1.68690 -0.00032 0.00000 0.06211 0.06209 1.74899 A34 2.14231 0.00006 0.00000 0.02755 0.02692 2.16923 A35 1.88394 -0.00020 0.00000 0.00487 0.00544 1.88938 A36 2.20727 0.00053 0.00000 -0.02326 -0.02367 2.18359 A37 2.19513 0.00090 0.00000 0.00215 0.00251 2.19764 A38 1.89844 -0.00019 0.00000 -0.01503 -0.01591 1.88253 A39 2.18567 -0.00069 0.00000 0.01134 0.01173 2.19740 A40 1.55729 -0.00060 0.00000 -0.09404 -0.09190 1.46540 A41 1.74323 -0.00032 0.00000 0.00051 0.00055 1.74378 A42 1.68690 -0.00032 0.00000 0.06211 0.06209 1.74899 A43 2.14231 0.00006 0.00000 0.02755 0.02692 2.16923 A44 1.88394 -0.00020 0.00000 0.00487 0.00544 1.88938 A45 2.20726 0.00053 0.00000 -0.02326 -0.02367 2.18359 A46 1.89844 -0.00019 0.00000 -0.01503 -0.01591 1.88253 A47 2.18567 -0.00069 0.00000 0.01134 0.01173 2.19740 A48 2.19513 0.00090 0.00000 0.00215 0.00251 2.19764 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.77969 0.00121 0.00000 0.00160 0.00172 2.78142 D3 -1.83709 0.00005 0.00000 -0.01322 -0.01352 -1.85061 D4 -2.77969 -0.00121 0.00000 -0.00160 -0.00172 -2.78142 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.66640 -0.00116 0.00000 -0.01483 -0.01524 1.65115 D7 1.83709 -0.00005 0.00000 0.01322 0.01352 1.85062 D8 -1.66640 0.00116 0.00000 0.01483 0.01524 -1.65115 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.11900 -0.00047 0.00000 -0.00515 -0.00531 0.11369 D11 -3.01289 -0.00017 0.00000 0.02119 0.02111 -2.99178 D12 2.91780 0.00078 0.00000 -0.00442 -0.00453 2.91326 D13 -0.21409 0.00109 0.00000 0.02192 0.02188 -0.19221 D14 -1.77372 -0.00057 0.00000 -0.02543 -0.02504 -1.79876 D15 1.37757 -0.00026 0.00000 0.00091 0.00138 1.37895 D16 0.67865 -0.00056 0.00000 -0.00020 -0.00294 0.67571 D17 2.82793 -0.00065 0.00000 0.00922 0.00886 2.83679 D18 -1.20586 -0.00028 0.00000 0.00454 0.00505 -1.20081 D19 2.83733 0.00041 0.00000 0.01248 0.01044 2.84777 D20 -1.29658 0.00032 0.00000 0.02189 0.02224 -1.27434 D21 0.95282 0.00069 0.00000 0.01722 0.01843 0.97125 D22 -1.43616 -0.00037 0.00000 0.00829 0.00623 -1.42993 D23 0.71311 -0.00046 0.00000 0.01770 0.01804 0.73114 D24 2.96251 -0.00009 0.00000 0.01303 0.01422 2.97673 D25 -0.11900 0.00047 0.00000 0.00515 0.00531 -0.11369 D26 3.01289 0.00017 0.00000 -0.02119 -0.02111 2.99178 D27 -2.91780 -0.00078 0.00000 0.00442 0.00453 -2.91326 D28 0.21409 -0.00109 0.00000 -0.02192 -0.02188 0.19221 D29 1.77372 0.00057 0.00000 0.02543 0.02504 1.79876 D30 -1.37757 0.00026 0.00000 -0.00091 -0.00138 -1.37895 D31 -0.67865 0.00056 0.00000 0.00020 0.00294 -0.67572 D32 -2.82793 0.00065 0.00000 -0.00922 -0.00886 -2.83679 D33 1.20586 0.00028 0.00000 -0.00455 -0.00505 1.20081 D34 -2.83733 -0.00041 0.00000 -0.01248 -0.01044 -2.84777 D35 1.29658 -0.00032 0.00000 -0.02189 -0.02224 1.27434 D36 -0.95282 -0.00069 0.00000 -0.01722 -0.01843 -0.97125 D37 1.43616 0.00037 0.00000 -0.00828 -0.00623 1.42993 D38 -0.71311 0.00046 0.00000 -0.01770 -0.01804 -0.73114 D39 -2.96251 0.00009 0.00000 -0.01303 -0.01422 -2.97673 D40 0.11997 -0.00056 0.00000 -0.00746 -0.00753 0.11244 D41 -3.01975 -0.00056 0.00000 -0.01281 -0.01288 -3.03263 D42 -3.01205 -0.00025 0.00000 0.01847 0.01828 -2.99376 D43 0.13142 -0.00026 0.00000 0.01311 0.01293 0.14435 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13957 -0.00001 0.00000 -0.00589 -0.00565 3.13797 D46 3.13957 0.00001 0.00000 0.00589 0.00565 -3.13797 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.11997 0.00056 0.00000 0.00746 0.00753 -0.11244 D49 3.01205 0.00025 0.00000 -0.01847 -0.01828 2.99376 D50 3.01975 0.00056 0.00000 0.01281 0.01288 3.03263 D51 -0.13142 0.00026 0.00000 -0.01311 -0.01293 -0.14435 D52 0.93004 -0.00008 0.00000 -0.04305 -0.04374 0.88630 D53 -0.83735 0.00068 0.00000 0.01460 0.01507 -0.82228 D54 2.61851 -0.00062 0.00000 -0.00814 -0.00802 2.61049 D55 3.01933 -0.00024 0.00000 -0.02432 -0.02488 2.99445 D56 1.25194 0.00053 0.00000 0.03333 0.03393 1.28587 D57 -1.57539 -0.00077 0.00000 0.01059 0.01084 -1.56454 D58 -1.25265 -0.00045 0.00000 -0.08357 -0.08545 -1.33811 D59 -3.02004 0.00032 0.00000 -0.02592 -0.02665 -3.04669 D60 0.43582 -0.00098 0.00000 -0.04866 -0.04974 0.38608 D61 -0.93004 0.00008 0.00000 0.04305 0.04374 -0.88630 D62 0.83735 -0.00068 0.00000 -0.01460 -0.01507 0.82228 D63 -2.61851 0.00062 0.00000 0.00814 0.00802 -2.61049 D64 -3.01933 0.00024 0.00000 0.02432 0.02488 -2.99445 D65 -1.25193 -0.00053 0.00000 -0.03333 -0.03393 -1.28587 D66 1.57539 0.00077 0.00000 -0.01059 -0.01084 1.56454 D67 1.25265 0.00045 0.00000 0.08357 0.08545 1.33811 D68 3.02005 -0.00032 0.00000 0.02592 0.02664 3.04669 D69 -0.43582 0.00098 0.00000 0.04866 0.04974 -0.38608 D70 -1.74788 -0.00001 0.00000 -0.01905 -0.01791 -1.76578 D71 1.30217 0.00014 0.00000 -0.03638 -0.03492 1.26726 D72 2.94103 0.00076 0.00000 0.05960 0.05876 2.99979 D73 -0.29210 0.00091 0.00000 0.04226 0.04175 -0.25035 D74 0.12866 -0.00049 0.00000 0.02377 0.02372 0.15237 D75 -3.10448 -0.00034 0.00000 0.00643 0.00671 -3.09777 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.05067 -0.00025 0.00000 0.01781 0.01761 -3.03306 D78 3.05067 0.00025 0.00000 -0.01781 -0.01761 3.03306 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.30217 -0.00014 0.00000 0.03638 0.03492 -1.26726 D81 1.74788 0.00001 0.00000 0.01905 0.01791 1.76578 D82 0.29210 -0.00091 0.00000 -0.04226 -0.04175 0.25035 D83 -2.94103 -0.00076 0.00000 -0.05960 -0.05876 -2.99979 D84 3.10448 0.00034 0.00000 -0.00643 -0.00671 3.09777 D85 -0.12866 0.00049 0.00000 -0.02377 -0.02372 -0.15237 Item Value Threshold Converged? Maximum Force 0.011189 0.000450 NO RMS Force 0.001801 0.000300 NO Maximum Displacement 0.340757 0.001800 NO RMS Displacement 0.083858 0.001200 NO Predicted change in Energy=-8.293209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.975166 0.227057 -0.027021 2 6 0 -1.975164 -1.048900 -0.027021 3 6 0 -2.883611 -1.804419 0.806501 4 6 0 -3.703748 -1.066205 1.757524 5 6 0 -3.703751 0.244355 1.757525 6 6 0 -2.883616 0.982574 0.806502 7 1 0 -1.565556 0.760373 -0.836987 8 1 0 -1.565553 -1.582215 -0.836986 9 1 0 -4.304021 -1.631449 2.448524 10 1 0 -4.304027 0.809595 2.448525 11 8 0 -3.005805 -3.057454 0.701820 12 8 0 -3.005814 2.235607 0.701819 13 6 0 0.562174 -0.410920 0.430295 14 1 0 0.421484 -0.410919 -0.649494 15 1 0 1.629399 -0.410921 0.637194 16 6 0 -0.017190 0.758489 1.169562 17 1 0 0.110535 1.806215 0.867232 18 6 0 -0.378425 0.336609 2.427941 19 1 0 -0.718609 0.987405 3.260073 20 6 0 -0.017191 -1.580330 1.169560 21 1 0 0.110534 -2.628053 0.867229 22 6 0 -0.378425 -1.158452 2.427940 23 1 0 -0.718609 -1.809248 3.260071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.275957 0.000000 3 C 2.376326 1.445975 0.000000 4 C 2.800915 2.484534 1.456719 0.000000 5 C 2.484534 2.800915 2.403030 1.310561 0.000000 6 C 1.445976 2.376328 2.786993 2.403031 1.456720 7 H 1.052735 2.024177 3.319108 3.826192 3.401418 8 H 2.024177 1.052734 2.118420 3.401416 3.826191 9 H 3.873749 3.448371 2.178009 1.075782 2.087210 10 H 3.448372 3.873749 3.398072 2.087210 1.075782 11 O 3.518727 2.372282 1.263324 2.359388 3.536041 12 O 2.372281 3.518726 4.043229 3.536042 2.359388 13 C 2.655983 2.655981 3.735880 4.515421 4.515422 14 H 2.557033 2.557032 3.871100 4.820859 4.820859 15 H 3.720361 3.720359 4.726284 5.488807 5.488809 16 C 2.355398 2.920980 3.862211 4.155228 3.768390 17 H 2.764702 3.647123 4.690977 4.857178 4.216729 18 C 2.930601 3.239760 3.672740 3.670848 3.393488 19 H 3.600285 4.065766 4.301340 3.922503 3.423573 20 C 2.920980 2.355394 2.897998 3.768386 4.155226 21 H 3.647120 2.764695 3.105956 4.216722 4.857173 22 C 3.239761 2.930598 3.053242 3.393485 3.670847 23 H 4.065765 3.600282 3.272195 3.423567 3.922500 6 7 8 9 10 6 C 0.000000 7 H 2.118422 0.000000 8 H 3.319109 2.342588 0.000000 9 H 3.398073 4.900467 4.277407 0.000000 10 H 2.178009 4.277409 4.900467 2.441044 0.000000 11 O 4.043231 4.360969 2.572660 2.601890 4.437390 12 O 1.263322 2.572661 4.360968 4.437391 2.601892 13 C 3.735884 2.739556 2.739554 5.407660 5.407662 14 H 3.871102 2.314175 2.314174 5.780813 5.780815 15 H 4.726288 3.708487 3.708484 6.322664 6.322667 16 C 2.898004 2.534498 3.450008 5.071929 4.473849 17 H 3.105964 2.609105 4.146695 5.814320 4.793964 18 C 3.053247 3.499801 3.968741 4.391353 3.954047 19 H 3.272200 4.189841 4.909802 4.513556 3.680414 20 C 3.862212 3.450008 2.534493 4.473843 5.071928 21 H 4.690976 4.146693 2.609098 4.793955 5.814316 22 C 3.672742 3.968742 3.499798 3.954042 4.391353 23 H 4.301340 4.909802 4.189837 3.680408 4.513554 11 12 13 14 15 11 O 0.000000 12 O 5.293061 0.000000 13 C 4.450657 4.450659 0.000000 14 H 4.536134 4.536135 1.088916 0.000000 15 H 5.337925 5.337929 1.087096 1.764830 0.000000 16 C 4.869500 3.366383 1.499898 2.206562 2.088586 17 H 5.778773 3.150138 2.304469 2.704224 2.697324 18 C 4.626261 3.672719 2.331119 3.266383 2.792299 19 H 5.304415 3.651572 3.406370 4.305791 3.787869 20 C 3.366377 4.869500 1.499899 2.206562 2.088586 21 H 3.150129 5.778770 2.304468 2.704223 2.697322 22 C 3.672714 4.626262 2.331119 3.266383 2.792299 23 H 3.651566 5.304414 3.406370 4.305790 3.787868 16 17 18 19 20 16 C 0.000000 17 H 1.097928 0.000000 18 C 1.375496 2.198780 0.000000 19 H 2.216896 2.661507 1.109822 0.000000 20 C 2.338819 3.402411 2.321350 3.384596 0.000000 21 H 3.402409 4.434268 3.385872 4.414150 1.097926 22 C 2.321350 3.385873 1.495061 2.326558 1.375496 23 H 3.384595 4.414151 2.326557 2.796652 2.216895 21 22 23 21 H 0.000000 22 C 2.198779 0.000000 23 H 2.661506 1.109821 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234088 -0.637979 -1.095567 2 6 0 0.234084 0.637978 -1.095567 3 6 0 1.117884 1.393498 -0.235956 4 6 0 1.909995 0.655286 0.738535 5 6 0 1.909999 -0.655275 0.738536 6 6 0 1.117894 -1.393495 -0.235955 7 1 0 -0.151772 -1.171296 -1.917112 8 1 0 -0.151779 1.171293 -1.917111 9 1 0 2.489900 1.220530 1.446714 10 1 0 2.489908 -1.220515 1.446715 11 8 0 1.243073 2.646534 -0.337037 12 8 0 1.243088 -2.646528 -0.337037 13 6 0 -2.315488 -0.000005 -0.712297 14 1 0 -2.143429 -0.000006 -1.787534 15 1 0 -3.388284 -0.000006 -0.536549 16 6 0 -1.757886 -1.169413 0.043520 17 1 0 -1.876756 -2.217139 -0.262400 18 6 0 -1.433431 -0.747533 1.311880 19 1 0 -1.117611 -1.398328 2.153561 20 6 0 -1.757888 1.169406 0.043518 21 1 0 -1.876760 2.217129 -0.262403 22 6 0 -1.433433 0.747528 1.311878 23 1 0 -1.117614 1.398324 2.153559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0635350 0.9848875 0.6728328 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6598930587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999358 0.000000 0.035816 -0.000002 Ang= 4.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.704046545331E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 1.0017 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 -0.012301604 0.096088680 -0.019224029 2 6 -0.012301246 -0.096088035 -0.019224092 3 6 -0.011817764 -0.104645069 0.004796705 4 6 -0.011683704 -0.022825919 0.014354766 5 6 -0.011683779 0.022826350 0.014354743 6 6 -0.011817316 0.104641864 0.004796353 7 1 0.017480252 0.020802090 -0.017145997 8 1 0.017480577 -0.020802207 -0.017146502 9 1 -0.005477668 -0.009856317 0.005968325 10 1 -0.005477636 0.009856241 0.005968242 11 8 0.006957215 0.060682604 0.004282304 12 8 0.006957022 -0.060680301 0.004282323 13 6 -0.000883808 -0.000000027 -0.009737955 14 1 0.002494544 0.000000020 -0.005869993 15 1 0.018891352 0.000000008 -0.003325258 16 6 0.014400906 0.019098716 0.028500446 17 1 -0.003291822 -0.011135429 -0.001165773 18 6 -0.010408015 -0.013441047 0.000763416 19 1 0.005890611 -0.014421357 -0.011663138 20 6 0.014400993 -0.019097833 0.028500605 21 1 -0.003291695 0.011134506 -0.001165990 22 6 -0.010407934 0.013441326 0.000763370 23 1 0.005890519 0.014421136 -0.011662873 ------------------------------------------------------------------- Cartesian Forces: Max 0.104645069 RMS 0.029050379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121890973 RMS 0.016002197 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84730. Iteration 1 RMS(Cart)= 0.07007947 RMS(Int)= 0.00161528 Iteration 2 RMS(Cart)= 0.00236717 RMS(Int)= 0.00009745 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00009740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41121 0.12189 0.16530 0.00000 0.16552 2.57673 R2 2.73250 0.03991 0.07120 0.00000 0.07119 2.80369 R3 1.98938 0.03053 0.06660 0.00000 0.06660 2.05599 R4 4.45106 0.01473 -0.20540 0.00000 -0.20535 4.24571 R5 2.73250 0.03991 0.07120 0.00000 0.07119 2.80369 R6 1.98938 0.03053 0.06661 0.00000 0.06661 2.05599 R7 4.45105 0.01473 -0.20540 0.00000 -0.20535 4.24570 R8 2.75280 0.03636 0.07302 0.00000 0.07303 2.82583 R9 2.38734 -0.06122 -0.08269 0.00000 -0.08269 2.30464 R10 2.47660 0.05917 0.03568 0.00000 0.03570 2.51230 R11 2.03293 0.01207 0.02805 0.00000 0.02805 2.06098 R12 2.75280 0.03635 0.07302 0.00000 0.07303 2.82583 R13 2.03293 0.01207 0.02805 0.00000 0.02805 2.06098 R14 2.38733 -0.06121 -0.08269 0.00000 -0.08269 2.30464 R15 2.05775 0.00550 0.01521 0.00000 0.01521 2.07296 R16 2.05431 0.01791 0.04654 0.00000 0.04654 2.10086 R17 2.83440 0.02038 0.03632 0.00000 0.03616 2.87055 R18 2.83440 0.02038 0.03632 0.00000 0.03616 2.87055 R19 2.07478 -0.01069 -0.03611 0.00000 -0.03611 2.03867 R20 2.59931 -0.00714 0.03061 0.00000 0.03060 2.62991 R21 2.09726 -0.01901 -0.05408 0.00000 -0.05408 2.04318 R22 2.82526 -0.02250 -0.10854 0.00000 -0.10857 2.71669 R23 2.07478 -0.01069 -0.03611 0.00000 -0.03611 2.03867 R24 2.59931 -0.00714 0.03061 0.00000 0.03060 2.62991 R25 2.09726 -0.01901 -0.05408 0.00000 -0.05408 2.04318 A1 2.12057 -0.00481 -0.00742 0.00000 -0.00750 2.11307 A2 2.10203 0.00598 0.00495 0.00000 0.00501 2.10704 A3 1.79838 -0.01271 -0.01156 0.00000 -0.01144 1.78694 A4 2.00784 0.00068 0.00190 0.00000 0.00192 2.00976 A5 1.68255 0.00776 -0.00037 0.00000 -0.00041 1.68214 A6 1.52390 0.00095 0.01560 0.00000 0.01556 1.53946 A7 2.12057 -0.00481 -0.00741 0.00000 -0.00750 2.11307 A8 2.10203 0.00598 0.00494 0.00000 0.00501 2.10704 A9 1.79838 -0.01271 -0.01156 0.00000 -0.01144 1.78694 A10 2.00784 0.00068 0.00190 0.00000 0.00192 2.00976 A11 1.68255 0.00776 -0.00037 0.00000 -0.00041 1.68214 A12 1.52390 0.00095 0.01560 0.00000 0.01556 1.53946 A13 2.05473 -0.00429 -0.01259 0.00000 -0.01255 2.04217 A14 2.13087 0.00050 0.00131 0.00000 0.00132 2.13218 A15 2.09703 0.00378 0.01172 0.00000 0.01172 2.10875 A16 2.10223 0.00951 0.01940 0.00000 0.01946 2.12168 A17 2.05694 -0.00896 -0.04200 0.00000 -0.04203 2.01492 A18 2.12401 -0.00055 0.02260 0.00000 0.02258 2.14659 A19 2.10223 0.00951 0.01940 0.00000 0.01945 2.12168 A20 2.12401 -0.00055 0.02260 0.00000 0.02258 2.14659 A21 2.05694 -0.00896 -0.04200 0.00000 -0.04203 2.01492 A22 2.05472 -0.00429 -0.01259 0.00000 -0.01255 2.04217 A23 2.13087 0.00050 0.00132 0.00000 0.00132 2.13218 A24 2.09703 0.00378 0.01172 0.00000 0.01172 2.10875 A25 1.89185 -0.00399 -0.03948 0.00000 -0.03947 1.85238 A26 2.02510 0.00459 -0.00168 0.00000 -0.00170 2.02341 A27 2.02510 0.00459 -0.00168 0.00000 -0.00170 2.02341 A28 1.86022 0.00105 0.04803 0.00000 0.04799 1.90822 A29 1.86022 0.00105 0.04803 0.00000 0.04799 1.90821 A30 1.78824 -0.00756 -0.04314 0.00000 -0.04297 1.74527 A31 1.46540 0.01416 0.07786 0.00000 0.07760 1.54300 A32 1.74378 -0.00836 -0.00047 0.00000 -0.00047 1.74331 A33 1.74899 -0.00488 -0.05261 0.00000 -0.05262 1.69637 A34 2.16923 -0.00042 -0.02281 0.00000 -0.02274 2.14650 A35 1.88938 -0.00491 -0.00461 0.00000 -0.00468 1.88471 A36 2.18359 0.00536 0.02006 0.00000 0.02011 2.20370 A37 2.19764 -0.00032 -0.00213 0.00000 -0.00217 2.19547 A38 1.88253 0.00914 0.01348 0.00000 0.01359 1.89612 A39 2.19740 -0.00838 -0.00994 0.00000 -0.00999 2.18741 A40 1.46540 0.01416 0.07786 0.00000 0.07760 1.54300 A41 1.74378 -0.00836 -0.00046 0.00000 -0.00047 1.74331 A42 1.74899 -0.00488 -0.05261 0.00000 -0.05262 1.69637 A43 2.16923 -0.00042 -0.02281 0.00000 -0.02274 2.14650 A44 1.88938 -0.00491 -0.00461 0.00000 -0.00468 1.88471 A45 2.18359 0.00536 0.02006 0.00000 0.02011 2.20370 A46 1.88253 0.00914 0.01348 0.00000 0.01359 1.89612 A47 2.19740 -0.00838 -0.00994 0.00000 -0.00999 2.18741 A48 2.19764 -0.00032 -0.00213 0.00000 -0.00217 2.19547 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.78142 0.00622 -0.00146 0.00000 -0.00148 2.77994 D3 -1.85061 0.00130 0.01146 0.00000 0.01149 -1.83912 D4 -2.78142 -0.00622 0.00146 0.00000 0.00148 -2.77994 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.65115 -0.00492 0.01292 0.00000 0.01297 1.66412 D7 1.85062 -0.00130 -0.01146 0.00000 -0.01149 1.83912 D8 -1.65115 0.00492 -0.01292 0.00000 -0.01297 -1.66412 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.11369 -0.00475 0.00450 0.00000 0.00451 0.11821 D11 -2.99178 -0.00474 -0.01789 0.00000 -0.01788 -3.00966 D12 2.91326 0.00227 0.00384 0.00000 0.00386 2.91712 D13 -0.19221 0.00228 -0.01854 0.00000 -0.01854 -0.21074 D14 -1.79876 0.00702 0.02121 0.00000 0.02117 -1.77759 D15 1.37895 0.00704 -0.00117 0.00000 -0.00123 1.37773 D16 0.67571 0.00206 0.00249 0.00000 0.00285 0.67857 D17 2.83679 0.00369 -0.00751 0.00000 -0.00746 2.82933 D18 -1.20081 0.00459 -0.00428 0.00000 -0.00434 -1.20515 D19 2.84777 -0.00406 -0.00885 0.00000 -0.00858 2.83920 D20 -1.27434 -0.00243 -0.01885 0.00000 -0.01889 -1.29323 D21 0.97125 -0.00153 -0.01561 0.00000 -0.01577 0.95548 D22 -1.42993 -0.00328 -0.00528 0.00000 -0.00501 -1.43494 D23 0.73114 -0.00165 -0.01528 0.00000 -0.01532 0.71582 D24 2.97673 -0.00075 -0.01205 0.00000 -0.01221 2.96452 D25 -0.11369 0.00475 -0.00450 0.00000 -0.00451 -0.11821 D26 2.99178 0.00474 0.01789 0.00000 0.01788 3.00966 D27 -2.91326 -0.00227 -0.00384 0.00000 -0.00386 -2.91712 D28 0.19221 -0.00228 0.01854 0.00000 0.01854 0.21074 D29 1.79876 -0.00702 -0.02122 0.00000 -0.02117 1.77759 D30 -1.37895 -0.00704 0.00117 0.00000 0.00123 -1.37773 D31 -0.67572 -0.00206 -0.00249 0.00000 -0.00285 -0.67857 D32 -2.83679 -0.00369 0.00751 0.00000 0.00746 -2.82933 D33 1.20081 -0.00459 0.00428 0.00000 0.00435 1.20515 D34 -2.84777 0.00406 0.00885 0.00000 0.00858 -2.83920 D35 1.27434 0.00243 0.01885 0.00000 0.01889 1.29323 D36 -0.97125 0.00153 0.01561 0.00000 0.01577 -0.95548 D37 1.42993 0.00328 0.00528 0.00000 0.00501 1.43494 D38 -0.73114 0.00165 0.01528 0.00000 0.01532 -0.71582 D39 -2.97673 0.00075 0.01205 0.00000 0.01221 -2.96452 D40 0.11244 -0.00373 0.00638 0.00000 0.00639 0.11883 D41 -3.03263 -0.00145 0.01092 0.00000 0.01093 -3.02171 D42 -2.99376 -0.00365 -0.01549 0.00000 -0.01547 -3.00923 D43 0.14435 -0.00137 -0.01096 0.00000 -0.01093 0.13342 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13797 0.00236 0.00478 0.00000 0.00475 -3.14046 D46 -3.13797 -0.00236 -0.00478 0.00000 -0.00475 3.14046 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.11244 0.00373 -0.00638 0.00000 -0.00639 -0.11883 D49 2.99376 0.00365 0.01549 0.00000 0.01547 3.00923 D50 3.03263 0.00145 -0.01092 0.00000 -0.01093 3.02171 D51 -0.14435 0.00137 0.01096 0.00000 0.01093 -0.13342 D52 0.88630 -0.00040 0.03706 0.00000 0.03716 0.92346 D53 -0.82228 0.00018 -0.01277 0.00000 -0.01284 -0.83512 D54 2.61049 -0.00077 0.00680 0.00000 0.00678 2.61727 D55 2.99445 -0.00181 0.02108 0.00000 0.02116 3.01561 D56 1.28587 -0.00123 -0.02875 0.00000 -0.02883 1.25704 D57 -1.56454 -0.00219 -0.00919 0.00000 -0.00922 -1.57376 D58 -1.33811 -0.00337 0.07241 0.00000 0.07267 -1.26544 D59 -3.04669 -0.00279 0.02258 0.00000 0.02267 -3.02402 D60 0.38608 -0.00375 0.04214 0.00000 0.04229 0.42837 D61 -0.88630 0.00040 -0.03706 0.00000 -0.03716 -0.92346 D62 0.82228 -0.00018 0.01277 0.00000 0.01284 0.83512 D63 -2.61049 0.00077 -0.00680 0.00000 -0.00678 -2.61727 D64 -2.99445 0.00181 -0.02108 0.00000 -0.02116 -3.01561 D65 -1.28587 0.00123 0.02875 0.00000 0.02883 -1.25703 D66 1.56454 0.00219 0.00919 0.00000 0.00922 1.57376 D67 1.33811 0.00337 -0.07241 0.00000 -0.07267 1.26544 D68 3.04669 0.00279 -0.02258 0.00000 -0.02267 3.02402 D69 -0.38608 0.00375 -0.04214 0.00000 -0.04229 -0.42837 D70 -1.76578 0.00929 0.01517 0.00000 0.01503 -1.75075 D71 1.26726 0.01312 0.02958 0.00000 0.02940 1.29666 D72 2.99979 -0.00343 -0.04978 0.00000 -0.04968 2.95011 D73 -0.25035 0.00040 -0.03537 0.00000 -0.03531 -0.28567 D74 0.15237 -0.00317 -0.02010 0.00000 -0.02009 0.13228 D75 -3.09777 0.00066 -0.00568 0.00000 -0.00572 -3.10349 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.03306 -0.00447 -0.01492 0.00000 -0.01489 -3.04795 D78 3.03306 0.00447 0.01492 0.00000 0.01489 3.04795 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.26726 -0.01312 -0.02958 0.00000 -0.02940 -1.29666 D81 1.76578 -0.00929 -0.01517 0.00000 -0.01503 1.75075 D82 0.25035 -0.00040 0.03537 0.00000 0.03531 0.28567 D83 -2.99979 0.00343 0.04978 0.00000 0.04968 -2.95011 D84 3.09777 -0.00066 0.00568 0.00000 0.00572 3.10349 D85 -0.15237 0.00317 0.02010 0.00000 0.02009 -0.13228 Item Value Threshold Converged? Maximum Force 0.121891 0.000450 NO RMS Force 0.016002 0.000300 NO Maximum Displacement 0.289431 0.001800 NO RMS Displacement 0.071002 0.001200 NO Predicted change in Energy=-2.983502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.931195 0.270852 -0.022727 2 6 0 -1.931192 -1.092696 -0.022728 3 6 0 -2.859679 -1.858385 0.844938 4 6 0 -3.676231 -1.075650 1.823043 5 6 0 -3.676233 0.253801 1.823044 6 6 0 -2.859683 1.036539 0.844939 7 1 0 -1.518002 0.826718 -0.861767 8 1 0 -1.517999 -1.648560 -0.861768 9 1 0 -4.261677 -1.669494 2.525940 10 1 0 -4.261681 0.847642 2.525941 11 8 0 -2.972819 -3.070043 0.764785 12 8 0 -2.972826 2.248196 0.764787 13 6 0 0.618363 -0.410920 0.425059 14 1 0 0.560766 -0.410919 -0.670392 15 1 0 1.701052 -0.410920 0.677483 16 6 0 -0.061427 0.752698 1.126013 17 1 0 0.078791 1.780290 0.828953 18 6 0 -0.501157 0.307884 2.369227 19 1 0 -0.871769 0.933118 3.169686 20 6 0 -0.061427 -1.574538 1.126012 21 1 0 0.078793 -2.602130 0.828951 22 6 0 -0.501157 -1.129727 2.369226 23 1 0 -0.871767 -1.754962 3.169685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363548 0.000000 3 C 2.479632 1.483648 0.000000 4 C 2.874907 2.540142 1.495366 0.000000 5 C 2.540142 2.874907 2.466735 1.329451 0.000000 6 C 1.483648 2.479633 2.894924 2.466735 1.495367 7 H 1.087981 2.135149 3.452929 3.935119 3.492048 8 H 2.135149 1.087981 2.181049 3.492048 3.935119 9 H 3.961287 3.501366 2.197054 1.090624 2.129758 10 H 3.501366 3.961288 3.480512 2.129758 1.090625 11 O 3.587023 2.369612 1.219565 2.364804 3.558460 12 O 2.369612 3.587023 4.108921 3.558460 2.364805 13 C 2.676857 2.676857 3.790545 4.565059 4.565059 14 H 2.663484 2.663484 4.011338 4.960971 4.960971 15 H 3.761426 3.761424 4.787846 5.537992 5.537992 16 C 2.246733 2.867247 3.837574 4.110415 3.715046 17 H 2.654016 3.608246 4.677052 4.821286 4.173558 18 C 2.787081 3.118986 3.546661 3.506220 3.222164 19 H 3.428190 3.926552 4.141103 3.703189 3.184327 20 C 2.867245 2.246730 2.826622 3.715044 4.110413 21 H 3.608244 2.654013 3.031176 4.173555 4.821283 22 C 3.118985 2.787080 2.901211 3.222163 3.506219 23 H 3.926551 3.428188 3.060545 3.184325 3.703187 6 7 8 9 10 6 C 0.000000 7 H 2.181049 0.000000 8 H 3.452929 2.475278 0.000000 9 H 3.480512 5.023483 4.359446 0.000000 10 H 2.197054 4.359447 5.023483 2.517136 0.000000 11 O 4.108921 4.466196 2.604378 2.593137 4.484539 12 O 1.219565 2.604378 4.466196 4.484539 2.593138 13 C 3.790545 2.784191 2.784191 5.460083 5.460083 14 H 4.011338 2.426859 2.426859 5.920854 5.920854 15 H 4.787847 3.776685 3.776684 6.368277 6.368278 16 C 2.826624 2.465433 3.440772 5.046673 4.428424 17 H 3.031179 2.513480 4.143101 5.798313 4.752819 18 C 2.901213 3.426731 3.911645 4.251599 3.802293 19 H 3.060547 4.084306 4.830663 4.321976 3.451553 20 C 3.837572 3.440771 2.465431 4.428422 5.046672 21 H 4.677050 4.143100 2.513478 4.752816 5.798311 22 C 3.546661 3.911645 3.426730 3.802292 4.251598 23 H 4.141102 4.830662 4.084305 3.451551 4.321975 11 12 13 14 15 11 O 0.000000 12 O 5.318238 0.000000 13 C 4.481399 4.481399 0.000000 14 H 4.649397 4.649397 1.096964 0.000000 15 H 5.378069 5.378071 1.111726 1.765508 0.000000 16 C 4.818717 3.292908 1.519031 2.228946 2.159055 17 H 5.730808 3.087947 2.292524 2.698468 2.730581 18 C 4.482604 3.528198 2.355800 3.299037 2.868520 19 H 5.120865 3.453608 3.399987 4.313327 3.825823 20 C 3.292905 4.818716 1.519031 2.228946 2.159055 21 H 3.087943 5.730807 2.292524 2.698468 2.730581 22 C 3.528197 4.482603 2.355800 3.299037 2.868519 23 H 3.453607 5.120864 3.399986 4.313327 3.825823 16 17 18 19 20 16 C 0.000000 17 H 1.078819 0.000000 18 C 1.391690 2.208339 0.000000 19 H 2.205857 2.664637 1.081205 0.000000 20 C 2.327236 3.370871 2.298361 3.334906 0.000000 21 H 3.370871 4.382419 3.343198 4.345180 1.078819 22 C 2.298361 3.343198 1.437611 2.243528 1.391690 23 H 3.334906 4.345180 2.243528 2.688080 2.205857 21 22 23 21 H 0.000000 22 C 2.208339 0.000000 23 H 2.664637 1.081205 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115471 -0.681774 -1.112869 2 6 0 0.115471 0.681774 -1.112869 3 6 0 1.076821 1.447461 -0.281761 4 6 0 1.930589 0.664725 0.664032 5 6 0 1.930588 -0.664727 0.664032 6 6 0 1.076820 -1.447463 -0.281762 7 1 0 -0.329863 -1.237639 -1.935301 8 1 0 -0.329862 1.237639 -1.935301 9 1 0 2.542783 1.258567 1.343761 10 1 0 2.542782 -1.258569 1.343761 11 8 0 1.186778 2.659119 -0.366230 12 8 0 1.186776 -2.659120 -0.366230 13 6 0 -2.414860 0.000002 -0.566814 14 1 0 -2.399673 0.000001 -1.663672 15 1 0 -3.486977 0.000003 -0.272706 16 6 0 -1.708471 -1.163617 0.107325 17 1 0 -1.860075 -2.191209 -0.184090 18 6 0 -1.220988 -0.718805 1.332602 19 1 0 -0.819698 -1.344040 2.118129 20 6 0 -1.708468 1.163619 0.107324 21 1 0 -1.860069 2.191211 -0.184091 22 6 0 -1.220986 0.718806 1.332602 23 1 0 -0.819694 1.344040 2.118129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0556030 1.0224987 0.6820468 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.6691836531 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.005501 0.000000 Ang= 0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 0.000000 -0.030323 0.000002 Ang= -3.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.437332360135E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0011 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 -0.014141123 -0.000569188 -0.010129281 2 6 -0.014141251 0.000569249 -0.010129320 3 6 -0.000579246 -0.015006109 0.002472022 4 6 -0.000685289 -0.004182265 0.001307362 5 6 -0.000685315 0.004182339 0.001307373 6 6 -0.000579192 0.015005675 0.002472022 7 1 0.004011415 0.003354266 -0.000157945 8 1 0.004011457 -0.003354276 -0.000157995 9 1 -0.000682485 -0.001459648 0.000189337 10 1 -0.000682476 0.001459637 0.000189320 11 8 0.000803292 0.008134234 0.000418999 12 8 0.000803267 -0.008133930 0.000418994 13 6 -0.003509580 -0.000000001 -0.000286178 14 1 0.000069091 0.000000009 -0.000493016 15 1 0.000983827 0.000000006 -0.000612514 16 6 0.013663778 0.002364312 0.017237568 17 1 -0.001454618 -0.001856162 -0.001407161 18 6 -0.000484924 0.004284408 -0.007909140 19 1 0.000777531 -0.002723879 -0.001325896 20 6 0.013663868 -0.002364194 0.017237631 21 1 -0.001454601 0.001856043 -0.001407176 22 6 -0.000484939 -0.004284380 -0.007909147 23 1 0.000777512 0.002723853 -0.001325859 ------------------------------------------------------------------- Cartesian Forces: Max 0.017237631 RMS 0.006009813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012612010 RMS 0.002478133 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04873 0.00830 0.00877 0.00984 0.01020 Eigenvalues --- 0.01550 0.01710 0.01738 0.01885 0.02063 Eigenvalues --- 0.02167 0.02307 0.02886 0.03255 0.03424 Eigenvalues --- 0.03455 0.03613 0.04409 0.05378 0.05935 Eigenvalues --- 0.06439 0.06887 0.07414 0.07416 0.07772 Eigenvalues --- 0.08023 0.08322 0.09044 0.10736 0.13373 Eigenvalues --- 0.13398 0.15584 0.15826 0.15861 0.16000 Eigenvalues --- 0.16595 0.18084 0.22438 0.24710 0.24997 Eigenvalues --- 0.25137 0.27683 0.30915 0.32137 0.32554 Eigenvalues --- 0.33451 0.34111 0.34113 0.34658 0.35013 Eigenvalues --- 0.35121 0.35192 0.35257 0.35435 0.35449 Eigenvalues --- 0.35465 0.35897 0.38513 0.39919 0.44723 Eigenvalues --- 0.58539 0.86227 0.92229 RFO step: Lambda=-5.64950533D-02 EMin=-4.87326987D-02 Quartic linear search produced a step of 0.00316. Maximum step size ( 0.763) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.02817088 RMS(Int)= 0.03588687 Iteration 2 RMS(Cart)= 0.03784020 RMS(Int)= 0.01313145 Iteration 3 RMS(Cart)= 0.02182233 RMS(Int)= 0.00059453 Iteration 4 RMS(Cart)= 0.00006128 RMS(Int)= 0.00059371 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00059371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57673 0.00777 -0.00009 -0.02262 -0.02135 2.55538 R2 2.80369 0.00534 -0.00004 0.02488 0.02489 2.82858 R3 2.05599 0.00336 -0.00004 0.00964 0.00961 2.06559 R4 4.24571 0.01261 0.00012 0.51985 0.52021 4.76592 R5 2.80369 0.00534 -0.00004 0.02488 0.02489 2.82858 R6 2.05599 0.00336 -0.00004 0.00964 0.00961 2.06559 R7 4.24570 0.01261 0.00012 0.51985 0.52021 4.76592 R8 2.82583 0.00323 -0.00004 0.01189 0.01180 2.83763 R9 2.30464 -0.00818 0.00005 -0.01830 -0.01825 2.28639 R10 2.51230 0.00852 -0.00002 0.03210 0.03198 2.54428 R11 2.06098 0.00128 -0.00002 0.00448 0.00446 2.06544 R12 2.82583 0.00323 -0.00004 0.01189 0.01180 2.83763 R13 2.06098 0.00128 -0.00002 0.00448 0.00446 2.06544 R14 2.30464 -0.00818 0.00005 -0.01830 -0.01825 2.28639 R15 2.07296 0.00049 -0.00001 0.00300 0.00299 2.07595 R16 2.10086 0.00082 -0.00003 -0.00248 -0.00251 2.09835 R17 2.87055 0.00029 -0.00002 -0.00560 -0.00629 2.86426 R18 2.87055 0.00029 -0.00002 -0.00560 -0.00629 2.86426 R19 2.03867 -0.00157 0.00002 -0.00672 -0.00670 2.03197 R20 2.62991 -0.00871 -0.00002 -0.08419 -0.08434 2.54557 R21 2.04318 -0.00282 0.00003 -0.01054 -0.01051 2.03268 R22 2.71669 0.00040 0.00006 0.05100 0.05065 2.76734 R23 2.03867 -0.00157 0.00002 -0.00672 -0.00670 2.03197 R24 2.62991 -0.00871 -0.00002 -0.08419 -0.08434 2.54557 R25 2.04318 -0.00282 0.00003 -0.01054 -0.01051 2.03268 A1 2.11307 0.00050 0.00000 0.01275 0.01217 2.12524 A2 2.10704 0.00083 0.00000 0.01965 0.01784 2.12488 A3 1.78694 -0.00153 0.00001 -0.01897 -0.01765 1.76929 A4 2.00976 -0.00065 0.00000 -0.00444 -0.00583 2.00393 A5 1.68214 0.00031 0.00000 -0.01336 -0.01397 1.66818 A6 1.53946 -0.00075 -0.00001 -0.05015 -0.05025 1.48921 A7 2.11307 0.00050 0.00000 0.01275 0.01217 2.12524 A8 2.10704 0.00083 0.00000 0.01966 0.01784 2.12488 A9 1.78694 -0.00153 0.00001 -0.01897 -0.01765 1.76929 A10 2.00976 -0.00065 0.00000 -0.00444 -0.00583 2.00393 A11 1.68214 0.00031 0.00000 -0.01336 -0.01397 1.66818 A12 1.53946 -0.00075 -0.00001 -0.05015 -0.05025 1.48921 A13 2.04217 -0.00118 0.00001 -0.01198 -0.01214 2.03003 A14 2.13218 0.00044 0.00000 0.00414 0.00398 2.13616 A15 2.10875 0.00073 -0.00001 0.00742 0.00721 2.11596 A16 2.12168 0.00079 -0.00001 0.00410 0.00389 2.12557 A17 2.01492 -0.00133 0.00002 -0.00608 -0.00598 2.00894 A18 2.14659 0.00054 -0.00001 0.00197 0.00204 2.14863 A19 2.12168 0.00079 -0.00001 0.00410 0.00389 2.12557 A20 2.14659 0.00054 -0.00001 0.00197 0.00205 2.14863 A21 2.01492 -0.00133 0.00002 -0.00608 -0.00598 2.00894 A22 2.04217 -0.00118 0.00001 -0.01198 -0.01214 2.03003 A23 2.13218 0.00044 0.00000 0.00414 0.00398 2.13616 A24 2.10875 0.00073 -0.00001 0.00742 0.00721 2.11596 A25 1.85238 -0.00024 0.00002 0.00841 0.00825 1.86063 A26 2.02341 0.00036 0.00000 0.01104 0.01120 2.03461 A27 2.02341 0.00036 0.00000 0.01104 0.01120 2.03461 A28 1.90822 -0.00028 -0.00003 -0.03209 -0.03143 1.87678 A29 1.90821 -0.00028 -0.00003 -0.03209 -0.03143 1.87678 A30 1.74527 0.00002 0.00003 0.02796 0.02562 1.77089 A31 1.54300 0.00148 -0.00005 -0.03032 -0.03106 1.51194 A32 1.74331 -0.00126 0.00000 -0.03121 -0.03033 1.71298 A33 1.69637 -0.00139 0.00003 -0.02318 -0.02315 1.67322 A34 2.14650 -0.00016 0.00001 0.00520 0.00384 2.15034 A35 1.88471 -0.00075 0.00000 0.00431 0.00296 1.88766 A36 2.20370 0.00132 -0.00001 0.01855 0.01717 2.22087 A37 2.19547 0.00079 0.00000 0.01816 0.01857 2.21404 A38 1.89612 0.00113 -0.00001 0.00919 0.00839 1.90452 A39 2.18741 -0.00186 0.00001 -0.02673 -0.02641 2.16099 A40 1.54300 0.00148 -0.00005 -0.03032 -0.03106 1.51194 A41 1.74331 -0.00126 0.00000 -0.03121 -0.03033 1.71298 A42 1.69637 -0.00139 0.00003 -0.02318 -0.02315 1.67322 A43 2.14650 -0.00016 0.00001 0.00520 0.00384 2.15034 A44 1.88471 -0.00075 0.00000 0.00431 0.00296 1.88766 A45 2.20370 0.00132 -0.00001 0.01855 0.01717 2.22087 A46 1.89612 0.00113 -0.00001 0.00919 0.00839 1.90452 A47 2.18741 -0.00186 0.00001 -0.02673 -0.02641 2.16099 A48 2.19547 0.00079 0.00000 0.01816 0.01857 2.21404 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.77994 0.00209 0.00000 0.09068 0.09133 2.87128 D3 -1.83912 0.00047 -0.00001 0.02444 0.02472 -1.81440 D4 -2.77994 -0.00209 0.00000 -0.09068 -0.09133 -2.87128 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.66412 -0.00161 -0.00001 -0.06624 -0.06662 1.59750 D7 1.83912 -0.00047 0.00001 -0.02444 -0.02472 1.81440 D8 -1.66412 0.00161 0.00001 0.06624 0.06662 -1.59751 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.11821 -0.00105 0.00000 -0.04611 -0.04586 0.07235 D11 -3.00966 -0.00080 0.00001 -0.01134 -0.01110 -3.02076 D12 2.91712 0.00120 0.00000 0.04432 0.04395 2.96107 D13 -0.21074 0.00145 0.00001 0.07909 0.07870 -0.13204 D14 -1.77759 0.00044 -0.00001 -0.01823 -0.01878 -1.79638 D15 1.37773 0.00068 0.00000 0.01653 0.01597 1.39370 D16 0.67857 -0.00013 0.00000 -0.00078 -0.00119 0.67737 D17 2.82933 -0.00011 0.00000 -0.00377 -0.00387 2.82546 D18 -1.20515 0.00046 0.00000 -0.00110 -0.00106 -1.20622 D19 2.83920 0.00008 0.00001 0.00290 0.00242 2.84162 D20 -1.29323 0.00010 0.00001 -0.00010 -0.00026 -1.29348 D21 0.95548 0.00066 0.00001 0.00257 0.00255 0.95803 D22 -1.43494 -0.00065 0.00000 -0.00726 -0.00773 -1.44268 D23 0.71582 -0.00064 0.00001 -0.01026 -0.01041 0.70541 D24 2.96452 -0.00007 0.00001 -0.00759 -0.00761 2.95692 D25 -0.11821 0.00105 0.00000 0.04611 0.04586 -0.07235 D26 3.00966 0.00080 -0.00001 0.01134 0.01111 3.02076 D27 -2.91712 -0.00120 0.00000 -0.04432 -0.04395 -2.96107 D28 0.21074 -0.00145 -0.00001 -0.07909 -0.07870 0.13204 D29 1.77759 -0.00044 0.00001 0.01823 0.01878 1.79638 D30 -1.37773 -0.00068 0.00000 -0.01653 -0.01597 -1.39370 D31 -0.67857 0.00013 0.00000 0.00078 0.00119 -0.67737 D32 -2.82933 0.00011 0.00000 0.00377 0.00387 -2.82546 D33 1.20515 -0.00046 0.00000 0.00110 0.00106 1.20622 D34 -2.83920 -0.00008 -0.00001 -0.00290 -0.00242 -2.84162 D35 1.29323 -0.00010 -0.00001 0.00010 0.00026 1.29348 D36 -0.95548 -0.00066 -0.00001 -0.00257 -0.00255 -0.95803 D37 1.43494 0.00065 0.00000 0.00726 0.00773 1.44268 D38 -0.71582 0.00064 -0.00001 0.01026 0.01041 -0.70541 D39 -2.96452 0.00007 -0.00001 0.00759 0.00761 -2.95692 D40 0.11883 -0.00103 0.00000 -0.04697 -0.04647 0.07236 D41 -3.02171 -0.00070 -0.00001 -0.03774 -0.03759 -3.05929 D42 -3.00923 -0.00079 0.00001 -0.01267 -0.01212 -3.02135 D43 0.13342 -0.00045 0.00001 -0.00344 -0.00324 0.13018 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.14046 0.00037 0.00000 0.00994 0.00961 -3.13085 D46 3.14046 -0.00037 0.00000 -0.00994 -0.00961 3.13085 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.11883 0.00103 0.00000 0.04697 0.04647 -0.07236 D49 3.00923 0.00079 -0.00001 0.01267 0.01212 3.02135 D50 3.02171 0.00070 0.00001 0.03774 0.03759 3.05930 D51 -0.13342 0.00045 -0.00001 0.00344 0.00324 -0.13018 D52 0.92346 0.00007 -0.00002 -0.02286 -0.02270 0.90076 D53 -0.83512 0.00062 0.00001 0.03383 0.03361 -0.80150 D54 2.61727 -0.00092 0.00000 -0.05699 -0.05713 2.56014 D55 3.01561 -0.00021 -0.00001 -0.02879 -0.02837 2.98725 D56 1.25704 0.00035 0.00002 0.02790 0.02794 1.28498 D57 -1.57376 -0.00119 0.00001 -0.06292 -0.06280 -1.63656 D58 -1.26544 -0.00060 -0.00004 -0.06301 -0.06297 -1.32841 D59 -3.02402 -0.00005 -0.00001 -0.00631 -0.00666 -3.03068 D60 0.42837 -0.00159 -0.00002 -0.09714 -0.09740 0.33097 D61 -0.92346 -0.00007 0.00002 0.02286 0.02270 -0.90076 D62 0.83512 -0.00062 -0.00001 -0.03383 -0.03361 0.80151 D63 -2.61727 0.00092 0.00000 0.05699 0.05713 -2.56014 D64 -3.01561 0.00021 0.00001 0.02879 0.02837 -2.98725 D65 -1.25703 -0.00035 -0.00002 -0.02790 -0.02794 -1.28498 D66 1.57376 0.00119 -0.00001 0.06292 0.06280 1.63656 D67 1.26544 0.00060 0.00004 0.06301 0.06297 1.32841 D68 3.02402 0.00005 0.00001 0.00631 0.00666 3.03068 D69 -0.42837 0.00159 0.00002 0.09714 0.09740 -0.33097 D70 -1.75075 0.00130 -0.00001 0.02194 0.02135 -1.72940 D71 1.29666 0.00193 -0.00002 0.02734 0.02616 1.32282 D72 2.95011 0.00029 0.00003 0.06106 0.06141 3.01152 D73 -0.28567 0.00091 0.00002 0.06646 0.06622 -0.21945 D74 0.13228 -0.00096 0.00001 -0.03040 -0.03086 0.10142 D75 -3.10349 -0.00033 0.00000 -0.02500 -0.02605 -3.12955 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.04795 -0.00080 0.00001 -0.00838 -0.00757 -3.05553 D78 3.04795 0.00080 -0.00001 0.00838 0.00757 3.05553 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.29666 -0.00193 0.00002 -0.02734 -0.02616 -1.32282 D81 1.75075 -0.00130 0.00001 -0.02194 -0.02135 1.72940 D82 0.28567 -0.00091 -0.00002 -0.06646 -0.06622 0.21945 D83 -2.95011 -0.00029 -0.00003 -0.06106 -0.06141 -3.01152 D84 3.10349 0.00033 0.00000 0.02500 0.02605 3.12955 D85 -0.13228 0.00096 -0.00001 0.03040 0.03086 -0.10142 Item Value Threshold Converged? Maximum Force 0.012612 0.000450 NO RMS Force 0.002478 0.000300 NO Maximum Displacement 0.249685 0.001800 NO RMS Displacement 0.078099 0.001200 NO Predicted change in Energy=-3.523920D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052038 0.265203 -0.077769 2 6 0 -2.052036 -1.087048 -0.077770 3 6 0 -2.948813 -1.875082 0.825145 4 6 0 -3.776634 -1.084113 1.796699 5 6 0 -3.776636 0.262262 1.796699 6 6 0 -2.948817 1.053235 0.825146 7 1 0 -1.596912 0.840339 -0.888243 8 1 0 -1.596909 -1.662182 -0.888244 9 1 0 -4.362890 -1.681115 2.499911 10 1 0 -4.362894 0.859263 2.499912 11 8 0 -3.048255 -3.078585 0.750521 12 8 0 -3.048262 2.256738 0.750523 13 6 0 0.681515 -0.410919 0.450220 14 1 0 0.576608 -0.410919 -0.643304 15 1 0 1.771043 -0.410919 0.664496 16 6 0 0.070700 0.762532 1.189995 17 1 0 0.197357 1.784387 0.880188 18 6 0 -0.374409 0.321287 2.382366 19 1 0 -0.757764 0.919911 3.189648 20 6 0 0.070701 -1.584372 1.189993 21 1 0 0.197359 -2.606227 0.880185 22 6 0 -0.374409 -1.143129 2.382365 23 1 0 -0.757763 -1.741754 3.189646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352251 0.000000 3 C 2.490037 1.496818 0.000000 4 C 2.882450 2.547132 1.501611 0.000000 5 C 2.547132 2.882450 2.489468 1.346375 0.000000 6 C 1.496818 2.490037 2.928317 2.489468 1.501611 7 H 1.093064 2.139819 3.483798 3.957729 3.506321 8 H 2.139819 1.093064 2.192869 3.506321 3.957729 9 H 3.971477 3.512464 2.200472 1.092985 2.148236 10 H 3.512464 3.971477 3.504441 2.148236 1.092985 11 O 3.586005 2.375866 1.209908 2.367054 3.575792 12 O 2.375866 3.586006 4.133690 3.575792 2.367054 13 C 2.865000 2.864999 3.932381 4.705453 4.705453 14 H 2.772499 2.772499 4.090075 5.035625 5.035625 15 H 3.952726 3.952725 4.944352 5.701911 5.701911 16 C 2.522019 3.087747 4.025864 4.310471 3.926876 17 H 2.878433 3.771284 4.826295 4.986069 4.353099 18 C 2.978229 3.293950 3.725121 3.727370 3.452772 19 H 3.574885 4.047102 4.266562 3.882009 3.389158 20 C 3.087745 2.522016 3.055338 3.926874 4.310470 21 H 3.771283 2.878430 3.230480 4.353096 4.986067 22 C 3.293949 2.978228 3.096490 3.452770 3.727369 23 H 4.047102 3.574883 3.226351 3.389156 3.882007 6 7 8 9 10 6 C 0.000000 7 H 2.192869 0.000000 8 H 3.483798 2.502521 0.000000 9 H 3.504441 5.048560 4.373855 0.000000 10 H 2.200472 4.373855 5.048560 2.540377 0.000000 11 O 4.133690 4.488865 2.607328 2.596450 4.505029 12 O 1.209908 2.607328 4.488866 4.505029 2.596451 13 C 3.932382 2.923758 2.923758 5.591123 5.591124 14 H 4.090075 2.519887 2.519887 5.990980 5.990980 15 H 4.944354 3.914047 3.914046 6.527425 6.527426 16 C 3.055341 2.665719 3.602670 5.229151 4.624067 17 H 3.230483 2.690349 4.269142 5.952231 4.926992 18 C 3.096491 3.529988 4.015662 4.464461 4.026319 19 H 3.226353 4.164096 4.899038 4.498667 3.671018 20 C 4.025863 3.602669 2.665717 4.624065 5.229149 21 H 4.826294 4.269141 2.690345 4.926988 5.952229 22 C 3.725121 4.015662 3.529987 4.026317 4.464460 23 H 4.266561 4.899037 4.164095 3.671016 4.498666 11 12 13 14 15 11 O 0.000000 12 O 5.335323 0.000000 13 C 4.595411 4.595412 0.000000 14 H 4.711563 4.711563 1.098544 0.000000 15 H 5.509035 5.509038 1.110398 1.771162 0.000000 16 C 4.967414 3.486218 1.515701 2.234706 2.131737 17 H 5.848017 3.282373 2.288810 2.698930 2.709683 18 C 4.622932 3.682170 2.320408 3.255033 2.844322 19 H 5.213795 3.603168 3.368545 4.271203 3.813445 20 C 3.486215 4.967413 1.515701 2.234707 2.131736 21 H 3.282369 5.848016 2.288810 2.698931 2.709682 22 C 3.682168 4.622932 2.320408 3.255033 2.844322 23 H 3.603165 5.213794 3.368545 4.271203 3.813445 16 17 18 19 20 16 C 0.000000 17 H 1.075272 0.000000 18 C 1.347059 2.173504 0.000000 19 H 2.170192 2.644462 1.075646 0.000000 20 C 2.346904 3.385345 2.291596 3.310046 0.000000 21 H 3.385345 4.390614 3.339731 4.321981 1.075272 22 C 2.291596 3.339731 1.464416 2.248288 1.347059 23 H 3.310046 4.321981 2.248288 2.661666 2.170192 21 22 23 21 H 0.000000 22 C 2.173504 0.000000 23 H 2.644462 1.075646 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.279258 -0.676126 -1.155985 2 6 0 0.279258 0.676125 -1.155985 3 6 0 1.165338 1.464158 -0.242569 4 6 0 1.981656 0.673188 0.738668 5 6 0 1.981657 -0.673187 0.738668 6 6 0 1.165339 -1.464158 -0.242569 7 1 0 -0.166290 -1.251260 -1.971764 8 1 0 -0.166290 1.251260 -1.971764 9 1 0 2.559590 1.270189 1.448737 10 1 0 2.559590 -1.270188 1.448737 11 8 0 1.265654 2.667661 -0.316016 12 8 0 1.265655 -2.667661 -0.316016 13 6 0 -2.460323 0.000000 -0.660231 14 1 0 -2.342543 0.000000 -1.752443 15 1 0 -3.552299 0.000001 -0.458804 16 6 0 -1.858266 -1.173452 0.086687 17 1 0 -1.981266 -2.195307 -0.224591 18 6 0 -1.427232 -0.732208 1.284218 19 1 0 -1.053414 -1.330833 2.095959 20 6 0 -1.858264 1.173452 0.086686 21 1 0 -1.981263 2.195307 -0.224592 22 6 0 -1.427231 0.732208 1.284218 23 1 0 -1.053412 1.330833 2.095959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0413410 0.9276077 0.6376058 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 429.9476181706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.000000 0.025278 0.000000 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.269961911692E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0007 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 -0.018030679 -0.011693182 -0.010640290 2 6 -0.018030855 0.011693217 -0.010640352 3 6 0.000869408 0.004138843 0.002243840 4 6 0.002127214 0.015718344 0.000343726 5 6 0.002127294 -0.015718260 0.000343725 6 6 0.000869393 -0.004138764 0.002243741 7 1 0.005078614 0.001060224 0.004179904 8 1 0.005078647 -0.001060193 0.004179892 9 1 0.000014782 0.000651318 -0.000938083 10 1 0.000014778 -0.000651313 -0.000938074 11 8 0.001158702 -0.001633078 0.000034836 12 8 0.001158720 0.001632838 0.000034880 13 6 -0.002540255 -0.000000037 -0.007863973 14 1 -0.001661822 -0.000000004 0.001665495 15 1 0.003941049 0.000000009 -0.002712897 16 6 0.023371645 0.010305255 -0.003308781 17 1 -0.001470502 -0.000642153 -0.003475892 18 6 -0.012746508 -0.000376710 0.014125577 19 1 -0.000242182 -0.001114464 0.001890905 20 6 0.023371725 -0.010305146 -0.003308717 21 1 -0.001470509 0.000642123 -0.003475905 22 6 -0.012746475 0.000376685 0.014125533 23 1 -0.000242184 0.001114449 0.001890908 ------------------------------------------------------------------- Cartesian Forces: Max 0.023371725 RMS 0.007600168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019429137 RMS 0.003262558 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.67D-02 DEPred=-3.52D-02 R= 4.75D-01 Trust test= 4.75D-01 RLast= 8.41D-01 DXMaxT set to 7.63D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00410 0.00750 0.00921 0.00987 0.01130 Eigenvalues --- 0.01523 0.01714 0.01744 0.01930 0.02061 Eigenvalues --- 0.02171 0.02285 0.02836 0.03251 0.03342 Eigenvalues --- 0.03524 0.03682 0.04467 0.05176 0.05940 Eigenvalues --- 0.06552 0.07052 0.07633 0.07700 0.07957 Eigenvalues --- 0.08287 0.08308 0.09155 0.10932 0.13352 Eigenvalues --- 0.13766 0.15651 0.15855 0.15914 0.15999 Eigenvalues --- 0.16648 0.17902 0.22481 0.24776 0.24959 Eigenvalues --- 0.25152 0.28031 0.31147 0.32213 0.32555 Eigenvalues --- 0.33604 0.34148 0.34345 0.34661 0.35015 Eigenvalues --- 0.35121 0.35196 0.35257 0.35435 0.35455 Eigenvalues --- 0.35465 0.35928 0.38819 0.42013 0.49136 Eigenvalues --- 0.82259 0.92229 0.98473 RFO step: Lambda=-7.69516242D-03 EMin= 4.09760343D-03 Quartic linear search produced a step of 0.31303. Iteration 1 RMS(Cart)= 0.03957966 RMS(Int)= 0.02266964 Iteration 2 RMS(Cart)= 0.03707926 RMS(Int)= 0.00108148 Iteration 3 RMS(Cart)= 0.00016486 RMS(Int)= 0.00107851 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00107851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55538 -0.00976 -0.00668 -0.04115 -0.04606 2.50933 R2 2.82858 -0.00284 0.00779 0.00906 0.01732 2.84589 R3 2.06559 -0.00043 0.00301 0.00548 0.00849 2.07408 R4 4.76592 0.01047 0.16284 0.23764 0.40065 5.16658 R5 2.82858 -0.00284 0.00779 0.00906 0.01732 2.84589 R6 2.06559 -0.00043 0.00301 0.00548 0.00849 2.07408 R7 4.76592 0.01047 0.16284 0.23764 0.40066 5.16658 R8 2.83763 -0.00153 0.00369 0.00294 0.00617 2.84380 R9 2.28639 0.00153 -0.00571 -0.00785 -0.01356 2.27283 R10 2.54428 -0.01630 0.01001 -0.01933 -0.01020 2.53408 R11 2.06544 -0.00097 0.00140 0.00105 0.00245 2.06789 R12 2.83763 -0.00153 0.00369 0.00294 0.00617 2.84380 R13 2.06544 -0.00097 0.00140 0.00105 0.00245 2.06789 R14 2.28639 0.00153 -0.00571 -0.00785 -0.01356 2.27283 R15 2.07595 -0.00150 0.00093 -0.00071 0.00023 2.07617 R16 2.09835 0.00334 -0.00079 0.01165 0.01086 2.10921 R17 2.86426 0.00467 -0.00197 0.00889 0.00589 2.87015 R18 2.86426 0.00467 -0.00197 0.00889 0.00589 2.87015 R19 2.03197 0.00022 -0.00210 -0.00525 -0.00735 2.02462 R20 2.54557 0.01943 -0.02640 -0.00168 -0.02794 2.51763 R21 2.03268 0.00089 -0.00329 -0.00488 -0.00817 2.02451 R22 2.76734 0.00144 0.01586 0.04361 0.05989 2.82723 R23 2.03197 0.00022 -0.00210 -0.00525 -0.00735 2.02462 R24 2.54557 0.01943 -0.02640 -0.00168 -0.02794 2.51763 R25 2.03268 0.00089 -0.00329 -0.00488 -0.00817 2.02451 A1 2.12524 -0.00016 0.00381 0.00275 0.00578 2.13102 A2 2.12488 0.00009 0.00558 0.01871 0.02128 2.14616 A3 1.76929 0.00134 -0.00552 -0.00301 -0.00788 1.76141 A4 2.00393 0.00080 -0.00182 0.00084 -0.00548 1.99845 A5 1.66818 -0.00210 -0.00437 -0.03587 -0.04065 1.62752 A6 1.48921 -0.00216 -0.01573 -0.04896 -0.06425 1.42496 A7 2.12524 -0.00016 0.00381 0.00275 0.00578 2.13102 A8 2.12488 0.00009 0.00558 0.01870 0.02128 2.14616 A9 1.76929 0.00134 -0.00552 -0.00301 -0.00788 1.76141 A10 2.00393 0.00080 -0.00182 0.00084 -0.00548 1.99845 A11 1.66818 -0.00210 -0.00437 -0.03587 -0.04065 1.62752 A12 1.48921 -0.00216 -0.01573 -0.04896 -0.06425 1.42496 A13 2.03003 -0.00074 -0.00380 -0.00337 -0.00673 2.02330 A14 2.13616 -0.00053 0.00124 -0.00157 -0.00209 2.13407 A15 2.11596 0.00130 0.00226 0.00890 0.00939 2.12535 A16 2.12557 0.00091 0.00122 -0.00045 0.00079 2.12635 A17 2.00894 -0.00030 -0.00187 -0.00591 -0.00781 2.00114 A18 2.14863 -0.00061 0.00064 0.00632 0.00694 2.15557 A19 2.12557 0.00091 0.00122 -0.00045 0.00079 2.12635 A20 2.14863 -0.00061 0.00064 0.00632 0.00694 2.15557 A21 2.00894 -0.00030 -0.00187 -0.00591 -0.00780 2.00114 A22 2.03003 -0.00074 -0.00380 -0.00337 -0.00673 2.02330 A23 2.13616 -0.00053 0.00124 -0.00157 -0.00209 2.13407 A24 2.11596 0.00130 0.00226 0.00890 0.00939 2.12535 A25 1.86063 -0.00061 0.00258 -0.01453 -0.01206 1.84856 A26 2.03461 -0.00017 0.00351 -0.00422 -0.00029 2.03432 A27 2.03461 -0.00017 0.00351 -0.00422 -0.00029 2.03432 A28 1.87678 0.00065 -0.00984 0.01016 0.00032 1.87710 A29 1.87678 0.00065 -0.00984 0.01016 0.00032 1.87710 A30 1.77089 -0.00017 0.00802 0.00588 0.01267 1.78356 A31 1.51194 -0.00138 -0.00972 -0.00122 -0.01119 1.50076 A32 1.71298 0.00021 -0.00949 -0.02362 -0.03217 1.68082 A33 1.67322 -0.00208 -0.00725 -0.04677 -0.05378 1.61944 A34 2.15034 -0.00131 0.00120 -0.02161 -0.02247 2.12788 A35 1.88766 0.00211 0.00093 0.01280 0.01163 1.89929 A36 2.22087 -0.00005 0.00537 0.02577 0.02847 2.24934 A37 2.21404 0.00276 0.00581 0.02547 0.03149 2.24553 A38 1.90452 -0.00151 0.00263 -0.00376 -0.00200 1.90252 A39 2.16099 -0.00125 -0.00827 -0.01909 -0.02731 2.13368 A40 1.51194 -0.00138 -0.00972 -0.00122 -0.01119 1.50076 A41 1.71298 0.00021 -0.00949 -0.02362 -0.03217 1.68082 A42 1.67322 -0.00208 -0.00725 -0.04677 -0.05378 1.61944 A43 2.15034 -0.00131 0.00120 -0.02161 -0.02247 2.12788 A44 1.88766 0.00211 0.00093 0.01280 0.01163 1.89929 A45 2.22087 -0.00005 0.00537 0.02577 0.02847 2.24934 A46 1.90452 -0.00151 0.00263 -0.00376 -0.00200 1.90252 A47 2.16099 -0.00125 -0.00827 -0.01909 -0.02731 2.13368 A48 2.21404 0.00276 0.00581 0.02547 0.03149 2.24553 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.87128 0.00345 0.02859 0.10158 0.13126 3.00253 D3 -1.81440 0.00172 0.00774 0.04522 0.05326 -1.76114 D4 -2.87128 -0.00345 -0.02859 -0.10158 -0.13126 -3.00253 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.59750 -0.00173 -0.02085 -0.05636 -0.07799 1.51951 D7 1.81440 -0.00172 -0.00774 -0.04522 -0.05326 1.76114 D8 -1.59751 0.00173 0.02085 0.05636 0.07799 -1.51952 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.07235 -0.00023 -0.01436 0.01659 0.00252 0.07486 D11 -3.02076 -0.00104 -0.00348 -0.07568 -0.07866 -3.09942 D12 2.96107 0.00291 0.01376 0.11421 0.12723 3.08830 D13 -0.13204 0.00209 0.02464 0.02194 0.04606 -0.08599 D14 -1.79638 -0.00038 -0.00588 0.04375 0.03780 -1.75857 D15 1.39370 -0.00120 0.00500 -0.04852 -0.04337 1.35033 D16 0.67737 0.00022 -0.00037 -0.00226 -0.00277 0.67460 D17 2.82546 -0.00128 -0.00121 -0.02480 -0.02678 2.79868 D18 -1.20622 -0.00184 -0.00033 -0.01636 -0.01611 -1.22232 D19 2.84162 -0.00026 0.00076 -0.01120 -0.01025 2.83137 D20 -1.29348 -0.00176 -0.00008 -0.03374 -0.03425 -1.32774 D21 0.95803 -0.00231 0.00080 -0.02530 -0.02358 0.93444 D22 -1.44268 0.00050 -0.00242 -0.01217 -0.01422 -1.45690 D23 0.70541 -0.00100 -0.00326 -0.03471 -0.03822 0.66718 D24 2.95692 -0.00156 -0.00238 -0.02627 -0.02756 2.92936 D25 -0.07235 0.00023 0.01436 -0.01659 -0.00252 -0.07486 D26 3.02076 0.00104 0.00348 0.07568 0.07866 3.09942 D27 -2.96107 -0.00291 -0.01376 -0.11421 -0.12723 -3.08830 D28 0.13204 -0.00209 -0.02464 -0.02194 -0.04606 0.08599 D29 1.79638 0.00038 0.00588 -0.04375 -0.03780 1.75857 D30 -1.39370 0.00120 -0.00500 0.04852 0.04337 -1.35033 D31 -0.67737 -0.00022 0.00037 0.00226 0.00277 -0.67460 D32 -2.82546 0.00128 0.00121 0.02480 0.02678 -2.79868 D33 1.20622 0.00184 0.00033 0.01636 0.01611 1.22232 D34 -2.84162 0.00026 -0.00076 0.01120 0.01025 -2.83137 D35 1.29348 0.00176 0.00008 0.03374 0.03425 1.32774 D36 -0.95803 0.00231 -0.00080 0.02530 0.02358 -0.93444 D37 1.44268 -0.00050 0.00242 0.01217 0.01422 1.45690 D38 -0.70541 0.00100 0.00326 0.03471 0.03822 -0.66718 D39 -2.95692 0.00156 0.00238 0.02627 0.02756 -2.92936 D40 0.07236 -0.00018 -0.01455 0.01645 0.00228 0.07465 D41 -3.05929 -0.00018 -0.01177 0.02043 0.00889 -3.05041 D42 -3.02135 -0.00093 -0.00379 -0.07436 -0.07811 -3.09946 D43 0.13018 -0.00093 -0.00101 -0.07038 -0.07151 0.05867 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13085 0.00000 0.00301 0.00438 0.00728 -3.12357 D46 3.13085 0.00000 -0.00301 -0.00438 -0.00728 3.12357 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.07236 0.00018 0.01455 -0.01645 -0.00228 -0.07465 D49 3.02135 0.00093 0.00379 0.07436 0.07811 3.09946 D50 3.05930 0.00018 0.01177 -0.02043 -0.00889 3.05041 D51 -0.13018 0.00093 0.00101 0.07038 0.07151 -0.05867 D52 0.90076 -0.00006 -0.00711 -0.00913 -0.01564 0.88512 D53 -0.80150 0.00064 0.01052 0.02049 0.02974 -0.77176 D54 2.56014 -0.00275 -0.01788 -0.05915 -0.07664 2.48350 D55 2.98725 -0.00047 -0.00888 -0.02296 -0.03113 2.95611 D56 1.28498 0.00022 0.00875 0.00666 0.01426 1.29924 D57 -1.63656 -0.00317 -0.01966 -0.07297 -0.09212 -1.72869 D58 -1.32841 0.00041 -0.01971 -0.00562 -0.02519 -1.35360 D59 -3.03068 0.00110 -0.00208 0.02400 0.02020 -3.01048 D60 0.33097 -0.00229 -0.03049 -0.05564 -0.08618 0.24478 D61 -0.90076 0.00006 0.00711 0.00913 0.01564 -0.88512 D62 0.80151 -0.00064 -0.01052 -0.02048 -0.02974 0.77176 D63 -2.56014 0.00275 0.01788 0.05915 0.07664 -2.48350 D64 -2.98725 0.00047 0.00888 0.02296 0.03113 -2.95611 D65 -1.28498 -0.00022 -0.00875 -0.00666 -0.01426 -1.29924 D66 1.63656 0.00317 0.01966 0.07297 0.09212 1.72869 D67 1.32841 -0.00041 0.01971 0.00562 0.02519 1.35360 D68 3.03068 -0.00110 0.00208 -0.02400 -0.02020 3.01048 D69 -0.33097 0.00229 0.03049 0.05564 0.08618 -0.24478 D70 -1.72940 -0.00034 0.00668 -0.00888 -0.00270 -1.73209 D71 1.32282 -0.00036 0.00819 0.02191 0.02883 1.35165 D72 3.01152 0.00160 0.01922 0.00641 0.02624 3.03776 D73 -0.21945 0.00158 0.02073 0.03721 0.05777 -0.16168 D74 0.10142 -0.00178 -0.00966 -0.06956 -0.08127 0.02015 D75 -3.12955 -0.00180 -0.00816 -0.03876 -0.04974 3.10390 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.05553 -0.00023 -0.00237 -0.03240 -0.03266 -3.08819 D78 3.05553 0.00023 0.00237 0.03240 0.03266 3.08819 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.32282 0.00036 -0.00819 -0.02191 -0.02883 -1.35166 D81 1.72940 0.00034 -0.00668 0.00888 0.00270 1.73209 D82 0.21945 -0.00158 -0.02073 -0.03721 -0.05777 0.16168 D83 -3.01152 -0.00160 -0.01922 -0.00641 -0.02624 -3.03776 D84 3.12955 0.00180 0.00816 0.03876 0.04974 -3.10390 D85 -0.10142 0.00178 0.00966 0.06956 0.08127 -0.02016 Item Value Threshold Converged? Maximum Force 0.019429 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.193776 0.001800 NO RMS Displacement 0.045702 0.001200 NO Predicted change in Energy=-1.222852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.154579 0.253016 -0.156375 2 6 0 -2.154578 -1.074861 -0.156375 3 6 0 -3.009309 -1.875108 0.790738 4 6 0 -3.788067 -1.081413 1.804758 5 6 0 -3.788068 0.259563 1.804759 6 6 0 -3.009312 1.053261 0.790739 7 1 0 -1.638354 0.850241 -0.918913 8 1 0 -1.638351 -1.672084 -0.918914 9 1 0 -4.330701 -1.685467 2.538324 10 1 0 -4.330704 0.863616 2.538325 11 8 0 -3.043910 -3.077068 0.765089 12 8 0 -3.043915 2.255220 0.765091 13 6 0 0.734812 -0.410919 0.484845 14 1 0 0.615502 -0.410919 -0.607320 15 1 0 1.835065 -0.410919 0.672531 16 6 0 0.142652 0.771014 1.232640 17 1 0 0.264156 1.778042 0.887689 18 6 0 -0.376391 0.337133 2.380373 19 1 0 -0.793265 0.908822 3.184813 20 6 0 0.142653 -1.592854 1.232638 21 1 0 0.264160 -2.599882 0.887687 22 6 0 -0.376389 -1.158975 2.380373 23 1 0 -0.793263 -1.730666 3.184812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327878 0.000000 3 C 2.481230 1.505983 0.000000 4 C 2.880108 2.552327 1.504877 0.000000 5 C 2.552327 2.880109 2.488277 1.340976 0.000000 6 C 1.505983 2.481230 2.928369 2.488277 1.504876 7 H 1.097556 2.134003 3.497135 3.971264 3.519738 8 H 2.134003 1.097556 2.200830 3.519738 3.971264 9 H 3.969210 3.517066 2.199113 1.094282 2.148421 10 H 3.517066 3.969210 3.507243 2.148421 1.094282 11 O 3.567837 2.376728 1.202731 2.370089 3.573204 12 O 2.376728 3.567838 4.130553 3.573204 2.370089 13 C 3.033242 3.033242 4.031856 4.759009 4.759009 14 H 2.884009 2.884009 4.151827 5.065481 5.065481 15 H 4.128578 4.128577 5.062191 5.775042 5.775042 16 C 2.734036 3.257895 4.139093 4.382847 4.004930 17 H 3.044019 3.883220 4.906167 5.043610 4.423496 18 C 3.099052 3.404522 3.788563 3.739404 3.460765 19 H 3.666987 4.117246 4.288673 3.851549 3.360794 20 C 3.257894 2.734034 3.195279 4.004929 4.382846 21 H 3.883219 3.044017 3.354145 4.423495 5.043609 22 C 3.404521 3.099051 3.157855 3.460765 3.739403 23 H 4.117245 3.666986 3.265473 3.360793 3.851548 6 7 8 9 10 6 C 0.000000 7 H 2.200830 0.000000 8 H 3.497135 2.522325 0.000000 9 H 3.507243 5.062710 4.381942 0.000000 10 H 2.199113 4.381942 5.062710 2.549083 0.000000 11 O 4.130553 4.498355 2.604887 2.595524 4.508791 12 O 1.202731 2.604887 4.498355 4.508791 2.595524 13 C 4.031855 3.031992 3.031992 5.612546 5.612546 14 H 4.151827 2.601438 2.601438 5.998706 5.998706 15 H 5.062191 4.023413 4.023413 6.566759 6.566759 16 C 3.195280 2.794179 3.710779 5.267827 4.660933 17 H 3.354147 2.782835 4.334365 5.986084 4.967244 18 C 3.157855 3.569470 4.063839 4.444371 3.992334 19 H 3.265474 4.190248 4.920958 4.434157 3.596313 20 C 4.139092 3.710777 2.794178 4.660932 5.267825 21 H 4.906166 4.334364 2.782833 4.967243 5.986083 22 C 3.788562 4.063839 3.569470 3.992333 4.444370 23 H 4.288672 4.920957 4.190247 3.596312 4.434156 11 12 13 14 15 11 O 0.000000 12 O 5.332288 0.000000 13 C 4.633100 4.633100 0.000000 14 H 4.731083 4.731082 1.098663 0.000000 15 H 5.560693 5.560693 1.116146 1.767867 0.000000 16 C 5.018018 3.546220 1.518820 2.237410 2.138913 17 H 5.876259 3.344557 2.274940 2.673957 2.702887 18 C 4.624021 3.661131 2.321073 3.235698 2.892549 19 H 5.177624 3.568370 3.371433 4.255187 3.867996 20 C 3.546220 5.018016 1.518820 2.237410 2.138913 21 H 3.344556 5.876258 2.274940 2.673958 2.702886 22 C 3.661132 4.624019 2.321073 3.235699 2.892549 23 H 3.568371 5.177622 3.371433 4.255187 3.867996 16 17 18 19 20 16 C 0.000000 17 H 1.071382 0.000000 18 C 1.332272 2.171319 0.000000 19 H 2.169312 2.674035 1.071325 0.000000 20 C 2.363867 3.390677 2.304680 3.308370 0.000000 21 H 3.390677 4.377924 3.356259 4.325036 1.071383 22 C 2.304680 3.356259 1.496108 2.257586 1.332272 23 H 3.308370 4.325036 2.257586 2.639488 2.169312 21 22 23 21 H 0.000000 22 C 2.171319 0.000000 23 H 2.674035 1.071325 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.397092 -0.663939 -1.223593 2 6 0 0.397093 0.663939 -1.223593 3 6 0 1.223151 1.464184 -0.251368 4 6 0 1.971269 0.670486 0.785462 5 6 0 1.971267 -0.670489 0.785462 6 6 0 1.223149 -1.464185 -0.251369 7 1 0 -0.096124 -1.261162 -2.001212 8 1 0 -0.096122 1.261163 -2.001212 9 1 0 2.491748 1.274540 1.534911 10 1 0 2.491746 -1.274544 1.534911 11 8 0 1.258505 2.666143 -0.275972 12 8 0 1.258500 -2.666145 -0.275972 13 6 0 -2.510163 0.000002 -0.668974 14 1 0 -2.358280 0.000002 -1.757088 15 1 0 -3.615532 0.000004 -0.514239 16 6 0 -1.940608 -1.181932 0.096176 17 1 0 -2.051756 -2.188960 -0.252251 18 6 0 -1.456083 -0.748053 1.258903 19 1 0 -1.063427 -1.319744 2.075437 20 6 0 -1.940605 1.181935 0.096176 21 1 0 -2.051751 2.188964 -0.252251 22 6 0 -1.456082 0.748055 1.258903 23 1 0 -1.063424 1.319744 2.075437 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0318037 0.8935374 0.6243604 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 427.2261087149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.008629 0.000000 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.170704601334E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 1.0004 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 -0.013431401 0.013671386 -0.007081311 2 6 -0.013431417 -0.013671408 -0.007081409 3 6 0.006502147 0.015284585 0.004250250 4 6 0.000819323 0.008362403 -0.001956660 5 6 0.000819327 -0.008362437 -0.001956717 6 6 0.006502207 -0.015284128 0.004250268 7 1 0.002046408 -0.000624137 0.004211024 8 1 0.002046413 0.000624148 0.004211074 9 1 0.000122320 0.001309998 -0.000977820 10 1 0.000122305 -0.001309987 -0.000977797 11 8 -0.001448437 -0.010371514 -0.001599342 12 8 -0.001448450 0.010371086 -0.001599352 13 6 0.002126339 0.000000007 -0.004276676 14 1 -0.003136639 -0.000000014 0.002343356 15 1 0.000784794 0.000000011 -0.002635480 16 6 0.020871961 0.007682562 -0.016737709 17 1 0.000025550 0.001707866 -0.001778427 18 6 -0.014373293 -0.018718713 0.021832504 19 1 -0.001021844 0.000522818 0.002121922 20 6 0.020872072 -0.007682626 -0.016737717 21 1 0.000025516 -0.001707778 -0.001778425 22 6 -0.014373371 0.018718673 0.021832550 23 1 -0.001021831 -0.000522802 0.002121893 ------------------------------------------------------------------- Cartesian Forces: Max 0.021832550 RMS 0.008954417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028905257 RMS 0.004000583 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -9.93D-03 DEPred=-1.22D-02 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 7.61D-01 DXNew= 1.2827D+00 2.2836D+00 Trust test= 8.12D-01 RLast= 7.61D-01 DXMaxT set to 1.28D+00 ITU= 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.00797 0.00972 0.00985 0.01335 Eigenvalues --- 0.01713 0.01748 0.01773 0.01911 0.02055 Eigenvalues --- 0.02178 0.02296 0.02819 0.03153 0.03237 Eigenvalues --- 0.03456 0.03513 0.04433 0.05065 0.05865 Eigenvalues --- 0.06671 0.07142 0.07715 0.07952 0.08076 Eigenvalues --- 0.08248 0.08395 0.09310 0.11276 0.13108 Eigenvalues --- 0.13937 0.15696 0.15827 0.15941 0.15997 Eigenvalues --- 0.16596 0.17810 0.22477 0.24916 0.24981 Eigenvalues --- 0.25607 0.28323 0.31751 0.32211 0.32708 Eigenvalues --- 0.33846 0.34148 0.34494 0.34632 0.35089 Eigenvalues --- 0.35121 0.35257 0.35323 0.35435 0.35458 Eigenvalues --- 0.35465 0.37522 0.39026 0.40347 0.47754 Eigenvalues --- 0.68314 0.91681 0.92229 RFO step: Lambda=-1.11676167D-02 EMin= 6.92407197D-03 Quartic linear search produced a step of 0.48201. Iteration 1 RMS(Cart)= 0.03012619 RMS(Int)= 0.01986645 Iteration 2 RMS(Cart)= 0.03281922 RMS(Int)= 0.00099777 Iteration 3 RMS(Cart)= 0.00012555 RMS(Int)= 0.00099616 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00099616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50933 0.00843 -0.02220 0.05588 0.03556 2.54489 R2 2.84589 -0.00613 0.00835 -0.00802 0.00077 2.84666 R3 2.07408 -0.00230 0.00409 -0.00092 0.00317 2.07725 R4 5.16658 0.00616 0.19312 0.18388 0.37718 5.54376 R5 2.84589 -0.00613 0.00835 -0.00802 0.00077 2.84666 R6 2.07408 -0.00230 0.00409 -0.00092 0.00317 2.07725 R7 5.16658 0.00616 0.19312 0.18388 0.37718 5.54376 R8 2.84380 -0.00252 0.00297 -0.00719 -0.00466 2.83914 R9 2.27283 0.01044 -0.00654 0.00496 -0.00157 2.27126 R10 2.53408 -0.00979 -0.00492 -0.00948 -0.01522 2.51885 R11 2.06789 -0.00144 0.00118 -0.00358 -0.00240 2.06550 R12 2.84380 -0.00252 0.00297 -0.00719 -0.00466 2.83914 R13 2.06789 -0.00144 0.00118 -0.00358 -0.00240 2.06550 R14 2.27283 0.01044 -0.00654 0.00496 -0.00157 2.27126 R15 2.07617 -0.00199 0.00011 -0.00854 -0.00843 2.06774 R16 2.10921 0.00033 0.00524 0.00163 0.00686 2.11607 R17 2.87015 0.00282 0.00284 0.00389 0.00566 2.87582 R18 2.87015 0.00282 0.00284 0.00389 0.00566 2.87582 R19 2.02462 0.00218 -0.00354 0.00579 0.00224 2.02686 R20 2.51763 0.02891 -0.01347 0.06933 0.05597 2.57360 R21 2.02451 0.00227 -0.00394 0.00254 -0.00139 2.02312 R22 2.82723 -0.01122 0.02887 -0.03404 -0.00484 2.82239 R23 2.02462 0.00218 -0.00354 0.00579 0.00224 2.02686 R24 2.51763 0.02891 -0.01347 0.06933 0.05597 2.57360 R25 2.02451 0.00227 -0.00394 0.00254 -0.00139 2.02312 A1 2.13102 -0.00103 0.00279 -0.00331 -0.00162 2.12940 A2 2.14616 0.00029 0.01025 0.00911 0.01634 2.16250 A3 1.76141 -0.00065 -0.00380 -0.01236 -0.01538 1.74603 A4 1.99845 0.00098 -0.00264 -0.00080 -0.00749 1.99096 A5 1.62752 0.00004 -0.01960 -0.00592 -0.02613 1.60139 A6 1.42496 -0.00099 -0.03097 -0.01886 -0.04947 1.37549 A7 2.13102 -0.00103 0.00279 -0.00331 -0.00162 2.12940 A8 2.14616 0.00029 0.01025 0.00911 0.01634 2.16250 A9 1.76141 -0.00065 -0.00380 -0.01236 -0.01538 1.74603 A10 1.99845 0.00098 -0.00264 -0.00080 -0.00749 1.99096 A11 1.62752 0.00004 -0.01960 -0.00592 -0.02613 1.60139 A12 1.42496 -0.00099 -0.03097 -0.01886 -0.04947 1.37549 A13 2.02330 -0.00083 -0.00325 -0.00301 -0.00618 2.01711 A14 2.13407 0.00010 -0.00101 0.00126 -0.00125 2.13281 A15 2.12535 0.00077 0.00453 0.00460 0.00761 2.13296 A16 2.12635 0.00195 0.00038 0.01003 0.01012 2.13648 A17 2.00114 -0.00033 -0.00376 -0.00045 -0.00408 1.99706 A18 2.15557 -0.00162 0.00334 -0.00943 -0.00596 2.14961 A19 2.12635 0.00195 0.00038 0.01003 0.01012 2.13648 A20 2.15557 -0.00162 0.00334 -0.00943 -0.00596 2.14961 A21 2.00114 -0.00033 -0.00376 -0.00045 -0.00408 1.99706 A22 2.02330 -0.00083 -0.00325 -0.00301 -0.00618 2.01711 A23 2.13407 0.00010 -0.00101 0.00126 -0.00125 2.13281 A24 2.12535 0.00077 0.00453 0.00460 0.00761 2.13296 A25 1.84856 0.00002 -0.00582 0.01142 0.00535 1.85392 A26 2.03432 -0.00012 -0.00014 -0.00789 -0.00736 2.02696 A27 2.03432 -0.00012 -0.00014 -0.00789 -0.00736 2.02696 A28 1.87710 0.00019 0.00015 0.00447 0.00487 1.88197 A29 1.87710 0.00019 0.00015 0.00447 0.00487 1.88197 A30 1.78356 -0.00010 0.00611 -0.00326 0.00110 1.78467 A31 1.50076 0.00022 -0.00539 -0.01276 -0.01863 1.48212 A32 1.68082 -0.00069 -0.01550 -0.00671 -0.02151 1.65931 A33 1.61944 -0.00084 -0.02592 -0.00937 -0.03494 1.58450 A34 2.12788 -0.00035 -0.01083 -0.00612 -0.01850 2.10938 A35 1.89929 0.00103 0.00560 0.01182 0.01530 1.91459 A36 2.24934 -0.00049 0.01372 -0.00208 0.00930 2.25864 A37 2.24553 0.00118 0.01518 0.01457 0.03008 2.27561 A38 1.90252 -0.00071 -0.00096 -0.00230 -0.00427 1.89824 A39 2.13368 -0.00044 -0.01316 -0.01209 -0.02503 2.10866 A40 1.50076 0.00022 -0.00539 -0.01276 -0.01863 1.48212 A41 1.68082 -0.00069 -0.01550 -0.00672 -0.02151 1.65931 A42 1.61944 -0.00084 -0.02592 -0.00937 -0.03494 1.58450 A43 2.12788 -0.00035 -0.01083 -0.00612 -0.01850 2.10938 A44 1.89929 0.00103 0.00560 0.01182 0.01530 1.91459 A45 2.24934 -0.00049 0.01372 -0.00208 0.00930 2.25864 A46 1.90252 -0.00071 -0.00096 -0.00230 -0.00427 1.89824 A47 2.13368 -0.00044 -0.01316 -0.01209 -0.02503 2.10866 A48 2.24553 0.00118 0.01518 0.01457 0.03008 2.27561 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.00253 0.00228 0.06327 0.04576 0.10998 3.11251 D3 -1.76114 0.00072 0.02567 0.01663 0.04251 -1.71863 D4 -3.00253 -0.00228 -0.06327 -0.04576 -0.10998 -3.11251 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.51951 -0.00156 -0.03759 -0.02912 -0.06747 1.45205 D7 1.76114 -0.00072 -0.02567 -0.01663 -0.04251 1.71863 D8 -1.51952 0.00156 0.03759 0.02913 0.06747 -1.45205 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.07486 -0.00141 0.00121 -0.05573 -0.05393 0.02094 D11 -3.09942 0.00000 -0.03791 0.04186 0.00450 -3.09493 D12 3.08830 0.00065 0.06133 -0.01279 0.04779 3.13609 D13 -0.08599 0.00206 0.02220 0.08480 0.10622 0.02023 D14 -1.75857 -0.00043 0.01822 -0.03619 -0.01804 -1.77661 D15 1.35033 0.00099 -0.02091 0.06140 0.04038 1.39071 D16 0.67460 0.00009 -0.00134 0.00609 0.00468 0.67928 D17 2.79868 -0.00024 -0.01291 -0.00108 -0.01449 2.78419 D18 -1.22232 -0.00100 -0.00776 -0.00595 -0.01314 -1.23546 D19 2.83137 -0.00109 -0.00494 -0.00136 -0.00619 2.82517 D20 -1.32774 -0.00142 -0.01651 -0.00853 -0.02536 -1.35310 D21 0.93444 -0.00218 -0.01137 -0.01340 -0.02401 0.91043 D22 -1.45690 -0.00010 -0.00686 -0.00129 -0.00791 -1.46481 D23 0.66718 -0.00043 -0.01842 -0.00846 -0.02708 0.64010 D24 2.92936 -0.00119 -0.01328 -0.01333 -0.02573 2.90364 D25 -0.07486 0.00141 -0.00121 0.05573 0.05393 -0.02094 D26 3.09942 0.00000 0.03791 -0.04186 -0.00449 3.09493 D27 -3.08830 -0.00065 -0.06133 0.01279 -0.04779 -3.13609 D28 0.08599 -0.00206 -0.02220 -0.08480 -0.10622 -0.02023 D29 1.75857 0.00043 -0.01822 0.03619 0.01804 1.77661 D30 -1.35033 -0.00099 0.02091 -0.06140 -0.04038 -1.39071 D31 -0.67460 -0.00009 0.00134 -0.00609 -0.00468 -0.67928 D32 -2.79868 0.00024 0.01291 0.00108 0.01449 -2.78419 D33 1.22232 0.00100 0.00776 0.00595 0.01314 1.23546 D34 -2.83137 0.00109 0.00494 0.00136 0.00619 -2.82517 D35 1.32774 0.00142 0.01651 0.00853 0.02536 1.35310 D36 -0.93444 0.00218 0.01137 0.01340 0.02401 -0.91043 D37 1.45690 0.00010 0.00686 0.00129 0.00791 1.46481 D38 -0.66718 0.00043 0.01842 0.00846 0.02708 -0.64010 D39 -2.92936 0.00119 0.01328 0.01333 0.02573 -2.90364 D40 0.07465 -0.00127 0.00110 -0.05494 -0.05362 0.02103 D41 -3.05041 -0.00119 0.00428 -0.06484 -0.06049 -3.11090 D42 -3.09946 0.00012 -0.03765 0.04205 0.00463 -3.09483 D43 0.05867 0.00020 -0.03447 0.03215 -0.00224 0.05643 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.12357 0.00007 0.00351 -0.01089 -0.00751 -3.13108 D46 3.12357 -0.00007 -0.00351 0.01089 0.00751 3.13108 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.07465 0.00127 -0.00110 0.05494 0.05362 -0.02103 D49 3.09946 -0.00012 0.03765 -0.04205 -0.00463 3.09483 D50 3.05041 0.00119 -0.00428 0.06484 0.06049 3.11090 D51 -0.05867 -0.00020 0.03447 -0.03215 0.00224 -0.05643 D52 0.88512 -0.00110 -0.00754 -0.05436 -0.06131 0.82381 D53 -0.77176 -0.00044 0.01434 -0.03864 -0.02551 -0.79727 D54 2.48350 -0.00199 -0.03694 -0.06931 -0.10612 2.37738 D55 2.95611 -0.00101 -0.01501 -0.04136 -0.05552 2.90060 D56 1.29924 -0.00034 0.00687 -0.02565 -0.01971 1.27952 D57 -1.72869 -0.00189 -0.04440 -0.05632 -0.10032 -1.82901 D58 -1.35360 -0.00077 -0.01214 -0.03616 -0.04779 -1.40139 D59 -3.01048 -0.00011 0.00973 -0.02045 -0.01199 -3.02247 D60 0.24478 -0.00166 -0.04154 -0.05112 -0.09260 0.15218 D61 -0.88512 0.00110 0.00754 0.05436 0.06131 -0.82381 D62 0.77176 0.00044 -0.01434 0.03864 0.02551 0.79727 D63 -2.48350 0.00199 0.03694 0.06932 0.10612 -2.37738 D64 -2.95611 0.00101 0.01501 0.04136 0.05552 -2.90060 D65 -1.29924 0.00034 -0.00687 0.02565 0.01971 -1.27952 D66 1.72869 0.00189 0.04440 0.05632 0.10032 1.82901 D67 1.35360 0.00077 0.01214 0.03616 0.04779 1.40139 D68 3.01048 0.00011 -0.00973 0.02045 0.01199 3.02247 D69 -0.24478 0.00166 0.04154 0.05112 0.09260 -0.15218 D70 -1.73209 0.00067 -0.00130 0.01370 0.01154 -1.72055 D71 1.35165 0.00109 0.01390 0.01686 0.02921 1.38086 D72 3.03776 0.00070 0.01265 0.03002 0.04336 3.08112 D73 -0.16168 0.00111 0.02784 0.03318 0.06103 -0.10065 D74 0.02015 -0.00101 -0.03917 -0.00320 -0.04389 -0.02374 D75 3.10390 -0.00060 -0.02397 -0.00004 -0.02623 3.07768 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.08819 -0.00044 -0.01574 -0.00395 -0.01777 -3.10596 D78 3.08819 0.00044 0.01574 0.00395 0.01777 3.10596 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.35166 -0.00109 -0.01390 -0.01686 -0.02921 -1.38086 D81 1.73209 -0.00067 0.00130 -0.01370 -0.01154 1.72055 D82 0.16168 -0.00111 -0.02784 -0.03318 -0.06103 0.10065 D83 -3.03776 -0.00070 -0.01265 -0.03002 -0.04336 -3.08112 D84 -3.10390 0.00060 0.02397 0.00004 0.02623 -3.07768 D85 -0.02016 0.00101 0.03917 0.00320 0.04390 0.02374 Item Value Threshold Converged? Maximum Force 0.028905 0.000450 NO RMS Force 0.004001 0.000300 NO Maximum Displacement 0.186405 0.001800 NO RMS Displacement 0.051092 0.001200 NO Predicted change in Energy=-8.208697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.243373 0.262425 -0.205743 2 6 0 -2.243371 -1.084270 -0.205743 3 6 0 -3.049674 -1.882659 0.785044 4 6 0 -3.828066 -1.077385 1.786480 5 6 0 -3.828067 0.255535 1.786481 6 6 0 -3.049677 1.060811 0.785045 7 1 0 -1.688311 0.875552 -0.929830 8 1 0 -1.688308 -1.697395 -0.929831 9 1 0 -4.381954 -1.675298 2.514757 10 1 0 -4.381957 0.853447 2.514758 11 8 0 -3.089433 -3.083611 0.758737 12 8 0 -3.089438 2.261764 0.758740 13 6 0 0.789742 -0.410919 0.485790 14 1 0 0.592691 -0.410919 -0.590523 15 1 0 1.903694 -0.410918 0.599860 16 6 0 0.241293 0.773873 1.267708 17 1 0 0.362155 1.775934 0.904845 18 6 0 -0.331608 0.335851 2.422984 19 1 0 -0.769170 0.884311 3.231617 20 6 0 0.241295 -1.595713 1.267707 21 1 0 0.362158 -2.597774 0.904843 22 6 0 -0.331607 -1.157693 2.422984 23 1 0 -0.769168 -1.706155 3.231616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346695 0.000000 3 C 2.496631 1.506389 0.000000 4 C 2.876681 2.545635 1.502409 0.000000 5 C 2.545635 2.876681 2.486091 1.332920 0.000000 6 C 1.506389 2.496631 2.943471 2.486090 1.502409 7 H 1.099236 2.161780 3.521623 3.971253 3.513021 8 H 2.161780 1.099236 2.197370 3.513021 3.971253 9 H 3.966033 3.510551 2.193142 1.093014 2.136655 10 H 3.510551 3.966033 3.500452 2.136655 1.093014 11 O 3.583573 2.375586 1.201898 2.372083 3.570957 12 O 2.375585 3.583573 4.144697 3.570957 2.372083 13 C 3.182985 3.182985 4.122704 4.843565 4.843565 14 H 2.940188 2.940188 4.162335 5.063340 5.063340 15 H 4.277915 4.277914 5.170703 5.891122 5.891122 16 C 2.933633 3.434721 4.256829 4.500662 4.134911 17 H 3.211369 4.025288 5.004022 5.145547 4.543881 18 C 3.251221 3.547082 3.872017 3.824603 3.554830 19 H 3.791498 4.226585 4.340799 3.910692 3.441021 20 C 3.434720 2.933631 3.338529 4.134910 4.500661 21 H 4.025287 3.211367 3.488028 4.543880 5.145546 22 C 3.547081 3.251221 3.255197 3.554829 3.824602 23 H 4.226585 3.791497 3.349264 3.441020 3.910691 6 7 8 9 10 6 C 0.000000 7 H 2.197370 0.000000 8 H 3.521623 2.572947 0.000000 9 H 3.500451 5.062383 4.372802 0.000000 10 H 2.193142 4.372802 5.062383 2.528745 0.000000 11 O 4.144697 4.526519 2.595382 2.595681 4.500517 12 O 1.201898 2.595381 4.526518 4.500517 2.595681 13 C 4.122704 3.130453 3.130453 5.697526 5.697525 14 H 4.162334 2.640664 2.640665 5.999042 5.999042 15 H 5.170703 4.110652 4.110652 6.691402 6.691402 16 C 3.338530 2.926241 3.828799 5.378474 4.789144 17 H 3.488029 2.895018 4.431078 6.083534 5.094055 18 C 3.255197 3.656950 4.149228 4.523101 4.084318 19 H 3.349265 4.261752 4.982737 4.485275 3.683349 20 C 4.256827 3.828798 2.926240 4.789143 5.378473 21 H 5.004020 4.431077 2.895017 5.094054 6.083533 22 C 3.872016 4.149227 3.656949 4.084317 4.523101 23 H 4.340798 4.982736 4.261752 3.683349 4.485274 11 12 13 14 15 11 O 0.000000 12 O 5.345375 0.000000 13 C 4.718663 4.718662 0.000000 14 H 4.745716 4.745715 1.094202 0.000000 15 H 5.665673 5.665672 1.119777 1.770802 0.000000 16 C 5.121813 3.683292 1.521816 2.231644 2.147866 17 H 5.962381 3.488677 2.267326 2.659248 2.692895 18 C 4.697663 3.752929 2.359621 3.239324 2.979601 19 H 5.219498 3.660073 3.412828 4.259230 3.968371 20 C 3.683292 5.121811 1.521816 2.231644 2.147866 21 H 3.488677 5.962379 2.267326 2.659248 2.692895 22 C 3.752929 4.697662 2.359621 3.239324 2.979601 23 H 3.660074 5.219496 3.412828 4.259230 3.968371 16 17 18 19 20 16 C 0.000000 17 H 1.072569 0.000000 18 C 1.361888 2.204516 0.000000 19 H 2.211372 2.736558 1.070587 0.000000 20 C 2.369585 3.393269 2.322460 3.320918 0.000000 21 H 3.393270 4.373708 3.375236 4.338052 1.072569 22 C 2.322460 3.375236 1.493545 2.239449 1.361889 23 H 3.320918 4.338052 2.239449 2.590466 2.211373 21 22 23 21 H 0.000000 22 C 2.204516 0.000000 23 H 2.736559 1.070587 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511090 -0.673348 -1.258074 2 6 0 0.511091 0.673348 -1.258073 3 6 0 1.262723 1.471735 -0.225196 4 6 0 1.985907 0.666459 0.816806 5 6 0 1.985906 -0.666462 0.816806 6 6 0 1.262721 -1.471736 -0.225197 7 1 0 -0.004068 -1.286473 -2.011074 8 1 0 -0.004066 1.286474 -2.011074 9 1 0 2.499667 1.264371 1.573927 10 1 0 2.499665 -1.264375 1.573926 11 8 0 1.303846 2.672687 -0.249318 12 8 0 1.303842 -2.672688 -0.249318 13 6 0 -2.554937 0.000002 -0.731316 14 1 0 -2.300061 0.000001 -1.795420 15 1 0 -3.673424 0.000003 -0.677558 16 6 0 -2.049509 -1.184791 0.079073 17 1 0 -2.150604 -2.186852 -0.289787 18 6 0 -1.539819 -0.746772 1.263597 19 1 0 -1.146557 -1.295233 2.094675 20 6 0 -2.049506 1.184794 0.079073 21 1 0 -2.150600 2.186855 -0.289786 22 6 0 -1.539818 0.746773 1.263597 23 1 0 -1.146554 1.295233 2.094675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0182709 0.8412380 0.6003368 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.8951667791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000000 0.011568 0.000000 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.106970064900E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0003 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 -0.004095960 -0.011250133 -0.001264954 2 6 -0.004096033 0.011249999 -0.001264952 3 6 0.001445931 0.018170843 -0.003425826 4 6 0.001468624 -0.001770901 0.000186613 5 6 0.001468599 0.001770783 0.000186632 6 6 0.001445949 -0.018170415 -0.003425817 7 1 -0.001090167 -0.003855832 0.002712828 8 1 -0.001090200 0.003855844 0.002712884 9 1 -0.000566235 0.000237695 0.000015634 10 1 -0.000566253 -0.000237692 0.000015660 11 8 0.000317580 -0.011193672 0.000327311 12 8 0.000317563 0.011193478 0.000327312 13 6 0.001657698 -0.000000020 0.010922525 14 1 -0.003269668 -0.000000017 0.000603193 15 1 -0.001774956 0.000000000 -0.002473756 16 6 -0.000556179 -0.005956438 0.008412680 17 1 0.000226666 0.000484138 0.001661909 18 6 0.003828512 -0.011651028 -0.012437422 19 1 0.000714756 0.003165210 -0.000714801 20 6 -0.000556170 0.005956353 0.008412708 21 1 0.000226642 -0.000484020 0.001661939 22 6 0.003828515 0.011651009 -0.012437454 23 1 0.000714785 -0.003165185 -0.000714846 ------------------------------------------------------------------- Cartesian Forces: Max 0.018170843 RMS 0.005749593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017013710 RMS 0.002929179 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.37D-03 DEPred=-8.21D-03 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 2.1573D+00 2.1254D+00 Trust test= 7.76D-01 RLast= 7.08D-01 DXMaxT set to 2.13D+00 ITU= 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00652 0.00798 0.00950 0.00984 0.01336 Eigenvalues --- 0.01718 0.01719 0.01750 0.01913 0.02052 Eigenvalues --- 0.02177 0.02297 0.02803 0.03147 0.03198 Eigenvalues --- 0.03415 0.03536 0.04498 0.05064 0.05798 Eigenvalues --- 0.06691 0.07119 0.07678 0.07989 0.08118 Eigenvalues --- 0.08249 0.08365 0.09503 0.11450 0.12937 Eigenvalues --- 0.14315 0.15713 0.15972 0.15999 0.16086 Eigenvalues --- 0.16635 0.17699 0.22492 0.24931 0.24988 Eigenvalues --- 0.25795 0.28482 0.32197 0.32251 0.33267 Eigenvalues --- 0.33549 0.34164 0.34467 0.34669 0.35097 Eigenvalues --- 0.35121 0.35257 0.35291 0.35435 0.35465 Eigenvalues --- 0.35471 0.36692 0.39107 0.46531 0.60866 Eigenvalues --- 0.66913 0.87847 0.92229 RFO step: Lambda=-4.58432984D-03 EMin= 6.51774150D-03 Quartic linear search produced a step of 0.02548. Iteration 1 RMS(Cart)= 0.02724943 RMS(Int)= 0.00231028 Iteration 2 RMS(Cart)= 0.00383399 RMS(Int)= 0.00013354 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00013354 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54489 -0.01701 0.00091 -0.02271 -0.02156 2.52332 R2 2.84666 -0.00487 0.00002 -0.01172 -0.01165 2.83502 R3 2.07725 -0.00449 0.00008 -0.01111 -0.01103 2.06623 R4 5.54376 0.00303 0.00961 0.21040 0.22003 5.76380 R5 2.84666 -0.00487 0.00002 -0.01172 -0.01165 2.83502 R6 2.07725 -0.00449 0.00008 -0.01111 -0.01103 2.06623 R7 5.54376 0.00303 0.00961 0.21040 0.22003 5.76379 R8 2.83914 -0.00252 -0.00012 -0.00615 -0.00633 2.83281 R9 2.27126 0.01117 -0.00004 0.01254 0.01250 2.28376 R10 2.51885 -0.00255 -0.00039 0.00310 0.00260 2.52146 R11 2.06550 0.00017 -0.00006 -0.00011 -0.00017 2.06533 R12 2.83914 -0.00252 -0.00012 -0.00615 -0.00633 2.83281 R13 2.06550 0.00017 -0.00006 -0.00011 -0.00017 2.06533 R14 2.27126 0.01117 -0.00004 0.01254 0.01250 2.28376 R15 2.06774 0.00000 -0.00021 -0.00246 -0.00267 2.06507 R16 2.11607 -0.00202 0.00017 -0.00605 -0.00588 2.11019 R17 2.87582 -0.00757 0.00014 -0.01768 -0.01763 2.85818 R18 2.87582 -0.00757 0.00014 -0.01768 -0.01763 2.85818 R19 2.02686 -0.00008 0.00006 0.00178 0.00183 2.02869 R20 2.57360 -0.01323 0.00143 -0.02623 -0.02481 2.54879 R21 2.02312 0.00079 -0.00004 0.00217 0.00214 2.02525 R22 2.82239 -0.00900 -0.00012 -0.01683 -0.01696 2.80543 R23 2.02686 -0.00008 0.00006 0.00178 0.00183 2.02869 R24 2.57360 -0.01323 0.00143 -0.02623 -0.02481 2.54879 R25 2.02312 0.00079 -0.00004 0.00217 0.00214 2.02525 A1 2.12940 0.00041 -0.00004 0.00080 0.00063 2.13002 A2 2.16250 -0.00041 0.00042 -0.00292 -0.00299 2.15951 A3 1.74603 0.00034 -0.00039 -0.00634 -0.00659 1.73944 A4 1.99096 0.00001 -0.00019 0.00324 0.00247 1.99344 A5 1.60139 -0.00075 -0.00067 -0.01276 -0.01351 1.58788 A6 1.37549 -0.00008 -0.00126 -0.02182 -0.02312 1.35237 A7 2.12940 0.00041 -0.00004 0.00080 0.00063 2.13002 A8 2.16250 -0.00041 0.00042 -0.00292 -0.00299 2.15951 A9 1.74603 0.00034 -0.00039 -0.00634 -0.00659 1.73944 A10 1.99096 0.00001 -0.00019 0.00324 0.00247 1.99344 A11 1.60139 -0.00075 -0.00067 -0.01276 -0.01351 1.58788 A12 1.37549 -0.00008 -0.00126 -0.02182 -0.02312 1.35237 A13 2.01711 0.00269 -0.00016 0.00511 0.00507 2.02219 A14 2.13281 -0.00132 -0.00003 -0.00336 -0.00349 2.12933 A15 2.13296 -0.00136 0.00019 -0.00153 -0.00143 2.13153 A16 2.13648 -0.00311 0.00026 -0.00579 -0.00558 2.13090 A17 1.99706 0.00197 -0.00010 0.00708 0.00698 2.00404 A18 2.14961 0.00115 -0.00015 -0.00121 -0.00136 2.14825 A19 2.13648 -0.00311 0.00026 -0.00579 -0.00558 2.13090 A20 2.14961 0.00115 -0.00015 -0.00121 -0.00136 2.14825 A21 1.99706 0.00197 -0.00010 0.00708 0.00698 2.00404 A22 2.01711 0.00269 -0.00016 0.00511 0.00507 2.02219 A23 2.13281 -0.00132 -0.00003 -0.00336 -0.00349 2.12933 A24 2.13296 -0.00136 0.00019 -0.00153 -0.00143 2.13153 A25 1.85392 0.00008 0.00014 0.01026 0.01048 1.86440 A26 2.02696 -0.00056 -0.00019 -0.01751 -0.01771 2.00924 A27 2.02696 -0.00056 -0.00019 -0.01751 -0.01771 2.00924 A28 1.88197 0.00074 0.00012 0.01161 0.01180 1.89377 A29 1.88197 0.00074 0.00012 0.01161 0.01180 1.89377 A30 1.78467 -0.00025 0.00003 0.00494 0.00432 1.78899 A31 1.48212 0.00026 -0.00047 -0.01643 -0.01698 1.46515 A32 1.65931 0.00059 -0.00055 -0.00114 -0.00163 1.65768 A33 1.58450 -0.00123 -0.00089 -0.01576 -0.01668 1.56782 A34 2.10938 0.00056 -0.00047 0.00549 0.00489 2.11427 A35 1.91459 -0.00093 0.00039 -0.00053 -0.00060 1.91399 A36 2.25864 0.00039 0.00024 -0.00377 -0.00372 2.25492 A37 2.27561 -0.00378 0.00077 -0.00931 -0.00848 2.26712 A38 1.89824 0.00108 -0.00011 0.00310 0.00274 1.90098 A39 2.10866 0.00270 -0.00064 0.00677 0.00620 2.11485 A40 1.48212 0.00026 -0.00047 -0.01643 -0.01698 1.46515 A41 1.65931 0.00059 -0.00055 -0.00114 -0.00163 1.65768 A42 1.58450 -0.00123 -0.00089 -0.01576 -0.01668 1.56782 A43 2.10938 0.00056 -0.00047 0.00549 0.00489 2.11427 A44 1.91459 -0.00093 0.00039 -0.00053 -0.00060 1.91399 A45 2.25864 0.00039 0.00024 -0.00377 -0.00372 2.25492 A46 1.89824 0.00108 -0.00011 0.00310 0.00274 1.90098 A47 2.10866 0.00270 -0.00064 0.00677 0.00620 2.11485 A48 2.27561 -0.00378 0.00077 -0.00931 -0.00848 2.26712 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.11251 0.00049 0.00280 0.05021 0.05294 -3.11773 D3 -1.71863 0.00057 0.00108 0.01940 0.02048 -1.69814 D4 -3.11251 -0.00049 -0.00280 -0.05021 -0.05294 3.11774 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.45205 0.00008 -0.00172 -0.03082 -0.03245 1.41959 D7 1.71863 -0.00057 -0.00108 -0.01940 -0.02048 1.69814 D8 -1.45205 -0.00008 0.00172 0.03082 0.03245 -1.41959 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.02094 0.00025 -0.00137 -0.00654 -0.00790 0.01304 D11 -3.09493 -0.00038 0.00011 -0.01616 -0.01602 -3.11095 D12 3.13609 0.00069 0.00122 0.03901 0.04029 -3.10680 D13 0.02023 0.00005 0.00271 0.02940 0.03216 0.05240 D14 -1.77661 0.00026 -0.00046 0.00915 0.00858 -1.76803 D15 1.39071 -0.00038 0.00103 -0.00046 0.00045 1.39116 D16 0.67928 0.00006 0.00012 0.00080 0.00084 0.68012 D17 2.78419 0.00060 -0.00037 0.00554 0.00510 2.78929 D18 -1.23546 0.00089 -0.00033 -0.00036 -0.00075 -1.23621 D19 2.82517 0.00036 -0.00016 -0.00228 -0.00245 2.82272 D20 -1.35310 0.00091 -0.00065 0.00246 0.00181 -1.35129 D21 0.91043 0.00119 -0.00061 -0.00344 -0.00404 0.90639 D22 -1.46481 0.00053 -0.00020 0.00483 0.00465 -1.46016 D23 0.64010 0.00107 -0.00069 0.00958 0.00891 0.64901 D24 2.90364 0.00136 -0.00066 0.00367 0.00306 2.90670 D25 -0.02094 -0.00025 0.00137 0.00654 0.00790 -0.01304 D26 3.09493 0.00038 -0.00011 0.01616 0.01603 3.11095 D27 -3.13609 -0.00069 -0.00122 -0.03901 -0.04029 3.10680 D28 -0.02023 -0.00005 -0.00271 -0.02940 -0.03216 -0.05240 D29 1.77661 -0.00026 0.00046 -0.00915 -0.00858 1.76803 D30 -1.39071 0.00038 -0.00103 0.00046 -0.00045 -1.39116 D31 -0.67928 -0.00006 -0.00012 -0.00080 -0.00084 -0.68012 D32 -2.78419 -0.00060 0.00037 -0.00554 -0.00510 -2.78929 D33 1.23546 -0.00089 0.00033 0.00036 0.00075 1.23621 D34 -2.82517 -0.00036 0.00016 0.00228 0.00245 -2.82272 D35 1.35310 -0.00091 0.00065 -0.00246 -0.00181 1.35129 D36 -0.91043 -0.00119 0.00061 0.00344 0.00404 -0.90639 D37 1.46481 -0.00053 0.00020 -0.00483 -0.00465 1.46016 D38 -0.64010 -0.00107 0.00069 -0.00958 -0.00891 -0.64901 D39 -2.90364 -0.00136 0.00066 -0.00367 -0.00306 -2.90670 D40 0.02103 0.00021 -0.00137 -0.00666 -0.00798 0.01304 D41 -3.11090 0.00002 -0.00154 -0.01518 -0.01672 -3.12761 D42 -3.09483 -0.00043 0.00012 -0.01624 -0.01609 -3.11092 D43 0.05643 -0.00062 -0.00006 -0.02476 -0.02482 0.03161 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13108 -0.00020 -0.00019 -0.00931 -0.00950 -3.14058 D46 3.13108 0.00020 0.00019 0.00931 0.00950 3.14058 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.02103 -0.00021 0.00137 0.00666 0.00798 -0.01304 D49 3.09483 0.00043 -0.00012 0.01624 0.01609 3.11092 D50 3.11090 -0.00002 0.00154 0.01518 0.01672 3.12761 D51 -0.05643 0.00062 0.00006 0.02476 0.02482 -0.03161 D52 0.82381 -0.00043 -0.00156 -0.06036 -0.06190 0.76190 D53 -0.79727 -0.00124 -0.00065 -0.04894 -0.04952 -0.84678 D54 2.37738 -0.00156 -0.00270 -0.08302 -0.08577 2.29162 D55 2.90060 -0.00014 -0.00141 -0.04980 -0.05122 2.84938 D56 1.27952 -0.00095 -0.00050 -0.03838 -0.03883 1.24069 D57 -1.82901 -0.00127 -0.00256 -0.07246 -0.07508 -1.90409 D58 -1.40139 0.00085 -0.00122 -0.03027 -0.03144 -1.43283 D59 -3.02247 0.00004 -0.00031 -0.01886 -0.01905 -3.04152 D60 0.15218 -0.00028 -0.00236 -0.05294 -0.05530 0.09688 D61 -0.82381 0.00043 0.00156 0.06036 0.06190 -0.76190 D62 0.79727 0.00124 0.00065 0.04894 0.04952 0.84678 D63 -2.37738 0.00156 0.00270 0.08302 0.08577 -2.29162 D64 -2.90060 0.00014 0.00141 0.04980 0.05122 -2.84938 D65 -1.27952 0.00095 0.00050 0.03838 0.03883 -1.24069 D66 1.82901 0.00127 0.00256 0.07246 0.07508 1.90409 D67 1.40139 -0.00085 0.00122 0.03027 0.03144 1.43283 D68 3.02247 -0.00004 0.00031 0.01886 0.01905 3.04152 D69 -0.15218 0.00028 0.00236 0.05294 0.05530 -0.09688 D70 -1.72055 -0.00018 0.00029 -0.00466 -0.00443 -1.72498 D71 1.38086 -0.00002 0.00074 0.01197 0.01260 1.39346 D72 3.08112 -0.00003 0.00110 0.01843 0.01958 3.10070 D73 -0.10065 0.00013 0.00155 0.03506 0.03660 -0.06405 D74 -0.02374 -0.00039 -0.00112 -0.01967 -0.02068 -0.04442 D75 3.07768 -0.00023 -0.00067 -0.00304 -0.00365 3.07402 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.10596 0.00003 -0.00045 -0.01432 -0.01487 -3.12083 D78 3.10596 -0.00003 0.00045 0.01432 0.01487 3.12083 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.38086 0.00002 -0.00074 -0.01197 -0.01260 -1.39346 D81 1.72055 0.00018 -0.00029 0.00466 0.00443 1.72498 D82 0.10065 -0.00013 -0.00155 -0.03506 -0.03661 0.06405 D83 -3.08112 0.00003 -0.00110 -0.01843 -0.01958 -3.10070 D84 -3.07768 0.00023 0.00067 0.00304 0.00365 -3.07402 D85 0.02374 0.00039 0.00112 0.01967 0.02068 0.04442 Item Value Threshold Converged? Maximum Force 0.017014 0.000450 NO RMS Force 0.002929 0.000300 NO Maximum Displacement 0.101501 0.001800 NO RMS Displacement 0.030077 0.001200 NO Predicted change in Energy=-2.665530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294355 0.256720 -0.236075 2 6 0 -2.294353 -1.078565 -0.236075 3 6 0 -3.077351 -1.874483 0.765976 4 6 0 -3.845381 -1.078074 1.777432 5 6 0 -3.845383 0.256224 1.777432 6 6 0 -3.077354 1.052635 0.765977 7 1 0 -1.717530 0.863875 -0.939042 8 1 0 -1.717527 -1.685718 -0.939043 9 1 0 -4.398417 -1.674692 2.507284 10 1 0 -4.398420 0.852840 2.507285 11 8 0 -3.101728 -3.082588 0.746180 12 8 0 -3.101734 2.260740 0.746182 13 6 0 0.807431 -0.410919 0.506051 14 1 0 0.538979 -0.410919 -0.553251 15 1 0 1.922946 -0.410919 0.556736 16 6 0 0.290846 0.768657 1.299367 17 1 0 0.413397 1.773856 0.942936 18 6 0 -0.299197 0.331363 2.430641 19 1 0 -0.740041 0.886095 3.234698 20 6 0 0.290848 -1.590497 1.299366 21 1 0 0.413400 -2.595695 0.942935 22 6 0 -0.299196 -1.153205 2.430641 23 1 0 -0.740039 -1.707938 3.234697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335286 0.000000 3 C 2.481777 1.500226 0.000000 4 C 2.870813 2.541633 1.499059 0.000000 5 C 2.541633 2.870813 2.480490 1.334299 0.000000 6 C 1.500225 2.481777 2.927118 2.480490 1.499059 7 H 1.093401 2.144752 3.500686 3.959564 3.503745 8 H 2.144752 1.093401 2.189028 3.503745 3.959564 9 H 3.960234 3.508343 2.194832 1.092926 2.137047 10 H 3.508343 3.960234 3.495093 2.137047 1.092926 11 O 3.573186 2.373349 1.208513 2.373726 3.572698 12 O 2.373349 3.573186 4.135342 3.572698 2.373726 13 C 3.258461 3.258461 4.159461 4.869309 4.869309 14 H 2.928160 2.928160 4.118279 5.009969 5.009969 15 H 4.342801 4.342800 5.214286 5.933700 5.933700 16 C 3.050069 3.528890 4.314562 4.554925 4.195179 17 H 3.320193 4.105884 5.052426 5.192983 4.597476 18 C 3.331306 3.616618 3.918547 3.871514 3.606628 19 H 3.854642 4.280425 4.379315 3.952812 3.487622 20 C 3.528890 3.050068 3.421975 4.195178 4.554924 21 H 4.105883 3.320192 3.568866 4.597475 5.192982 22 C 3.616617 3.331306 3.318056 3.606627 3.871513 23 H 4.280425 3.854642 3.403726 3.487621 3.952811 6 7 8 9 10 6 C 0.000000 7 H 2.189028 0.000000 8 H 3.500686 2.549592 0.000000 9 H 3.495093 5.050608 4.366287 0.000000 10 H 2.194832 4.366287 5.050608 2.527533 0.000000 11 O 4.135342 4.508941 2.589833 2.600973 4.502277 12 O 1.208513 2.589833 4.508941 4.502277 2.600973 13 C 4.159461 3.176290 3.176290 5.718646 5.718646 14 H 4.118279 2.620260 2.620260 5.944904 5.944904 15 H 5.214286 4.137090 4.137089 6.735087 6.735088 16 C 3.421976 3.008839 3.881751 5.423856 4.843075 17 H 3.568868 2.985089 4.477871 6.123171 5.142863 18 C 3.318057 3.694591 4.175529 4.564399 4.132970 19 H 3.403726 4.286734 4.998981 4.524431 3.730144 20 C 4.314561 3.881751 3.008838 4.843074 5.423855 21 H 5.052425 4.477870 2.985087 5.142861 6.123170 22 C 3.918546 4.175529 3.694591 4.132970 4.564398 23 H 4.379313 4.998980 4.286733 3.730143 4.524430 11 12 13 14 15 11 O 0.000000 12 O 5.343328 0.000000 13 C 4.740992 4.740992 0.000000 14 H 4.699052 4.699051 1.092789 0.000000 15 H 5.693949 5.693950 1.116666 1.774102 0.000000 16 C 5.162138 3.747256 1.512485 2.210241 2.146311 17 H 5.998322 3.554140 2.262603 2.650960 2.683492 18 C 4.727225 3.796593 2.340867 3.187026 3.000071 19 H 5.246021 3.695938 3.394471 4.203177 3.993147 20 C 3.747255 5.162137 1.512485 2.210241 2.146311 21 H 3.554139 5.998320 2.262603 2.650960 2.683492 22 C 3.796592 4.727224 2.340867 3.187027 3.000071 23 H 3.695938 5.246019 3.394471 4.203177 3.993147 16 17 18 19 20 16 C 0.000000 17 H 1.073539 0.000000 18 C 1.348762 2.191310 0.000000 19 H 2.195911 2.714905 1.071717 0.000000 20 C 2.359154 3.385400 2.306834 3.307832 0.000000 21 H 3.385400 4.369551 3.359872 4.324982 1.073539 22 C 2.306834 3.359872 1.484568 2.235978 1.348762 23 H 3.307832 4.324982 2.235978 2.594033 2.195911 21 22 23 21 H 0.000000 22 C 2.191310 0.000000 23 H 2.714905 1.071717 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585530 -0.667643 -1.271868 2 6 0 0.585531 0.667643 -1.271868 3 6 0 1.293166 1.463559 -0.215247 4 6 0 1.985183 0.667149 0.849658 5 6 0 1.985183 -0.667150 0.849657 6 6 0 1.293165 -1.463559 -0.215247 7 1 0 0.061648 -1.274796 -2.015130 8 1 0 0.061649 1.274796 -2.015130 9 1 0 2.483375 1.263766 1.617994 10 1 0 2.483374 -1.263767 1.617993 11 8 0 1.318927 2.671664 -0.233207 12 8 0 1.318925 -2.671665 -0.233207 13 6 0 -2.562215 0.000001 -0.758525 14 1 0 -2.217027 0.000001 -1.795363 15 1 0 -3.678450 0.000002 -0.789540 16 6 0 -2.105020 -1.179577 0.070438 17 1 0 -2.201182 -2.184775 -0.293999 18 6 0 -1.599272 -0.742284 1.241828 19 1 0 -1.218400 -1.297016 2.075966 20 6 0 -2.105018 1.179578 0.070439 21 1 0 -2.201179 2.184776 -0.293999 22 6 0 -1.599271 0.742284 1.241828 23 1 0 -1.218398 1.297016 2.075966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0185819 0.8180332 0.5903020 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.6280657644 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000000 0.008610 0.000000 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.782961428655E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0002 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 -0.000732529 -0.000023021 0.000315181 2 6 -0.000732553 0.000022982 0.000315176 3 6 -0.000809292 0.004093597 -0.001974650 4 6 0.000198216 0.000236222 0.000643594 5 6 0.000198243 -0.000236240 0.000643619 6 6 -0.000809319 -0.004093567 -0.001974704 7 1 -0.000539785 -0.001117985 -0.000652592 8 1 -0.000539787 0.001117992 -0.000652599 9 1 -0.000191664 -0.000049316 0.000103444 10 1 -0.000191662 0.000049316 0.000103446 11 8 0.000390384 -0.001379297 0.000639798 12 8 0.000390388 0.001379315 0.000639817 13 6 0.007328597 0.000000003 0.003945146 14 1 -0.002162671 -0.000000007 -0.001781630 15 1 -0.000612326 0.000000004 -0.002597067 16 6 0.000671774 0.004534428 -0.003180611 17 1 0.001106782 0.000705739 0.001333139 18 6 -0.002645380 -0.007926248 0.002928154 19 1 0.000274696 0.002712242 0.000061331 20 6 0.000671775 -0.004534426 -0.003180620 21 1 0.001106782 -0.000705737 0.001333139 22 6 -0.002645370 0.007926249 0.002928163 23 1 0.000274701 -0.002712246 0.000061326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007926249 RMS 0.002343802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004488231 RMS 0.000929984 Search for a local minimum. Step number 9 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 8 9 DE= -2.87D-03 DEPred=-2.67D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 3.5744D+00 1.2835D+00 Trust test= 1.08D+00 RLast= 4.28D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00625 0.00716 0.00943 0.00983 0.01338 Eigenvalues --- 0.01712 0.01734 0.01747 0.01911 0.02052 Eigenvalues --- 0.02173 0.02288 0.02801 0.03138 0.03196 Eigenvalues --- 0.03390 0.03548 0.04518 0.05068 0.05636 Eigenvalues --- 0.06757 0.07104 0.07616 0.07918 0.08092 Eigenvalues --- 0.08278 0.08331 0.09473 0.11531 0.12873 Eigenvalues --- 0.14275 0.15056 0.15780 0.15991 0.16000 Eigenvalues --- 0.16658 0.17580 0.22499 0.24935 0.24994 Eigenvalues --- 0.25885 0.28533 0.32166 0.32233 0.32986 Eigenvalues --- 0.33406 0.34166 0.34343 0.34722 0.35096 Eigenvalues --- 0.35121 0.35200 0.35257 0.35435 0.35459 Eigenvalues --- 0.35465 0.36686 0.39123 0.45861 0.65103 Eigenvalues --- 0.72555 0.87594 0.92229 RFO step: Lambda=-1.57408433D-03 EMin= 6.25479652D-03 Quartic linear search produced a step of 0.34393. Iteration 1 RMS(Cart)= 0.02784471 RMS(Int)= 0.00054534 Iteration 2 RMS(Cart)= 0.00053552 RMS(Int)= 0.00016213 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52332 -0.00199 -0.00742 0.00026 -0.00698 2.51635 R2 2.83502 -0.00100 -0.00401 -0.00275 -0.00670 2.82831 R3 2.06623 -0.00049 -0.00379 -0.00089 -0.00468 2.06155 R4 5.76380 0.00201 0.07568 0.10414 0.17983 5.94363 R5 2.83502 -0.00100 -0.00401 -0.00275 -0.00670 2.82831 R6 2.06623 -0.00049 -0.00379 -0.00089 -0.00468 2.06155 R7 5.76379 0.00201 0.07568 0.10414 0.17983 5.94363 R8 2.83281 -0.00012 -0.00218 -0.00015 -0.00238 2.83044 R9 2.28376 0.00136 0.00430 0.00095 0.00525 2.28901 R10 2.52146 -0.00136 0.00090 -0.00239 -0.00158 2.51987 R11 2.06533 0.00019 -0.00006 0.00087 0.00082 2.06615 R12 2.83281 -0.00012 -0.00218 -0.00015 -0.00238 2.83044 R13 2.06533 0.00019 -0.00006 0.00087 0.00082 2.06615 R14 2.28376 0.00136 0.00430 0.00095 0.00525 2.28901 R15 2.06507 0.00226 -0.00092 0.00732 0.00641 2.07148 R16 2.11019 -0.00073 -0.00202 -0.00220 -0.00423 2.10597 R17 2.85818 0.00217 -0.00606 0.01017 0.00407 2.86225 R18 2.85818 0.00217 -0.00606 0.01017 0.00407 2.86225 R19 2.02869 0.00034 0.00063 0.00109 0.00172 2.03042 R20 2.54879 0.00449 -0.00853 0.01575 0.00721 2.55600 R21 2.02525 0.00134 0.00073 0.00375 0.00448 2.02974 R22 2.80543 -0.00230 -0.00583 -0.01130 -0.01718 2.78825 R23 2.02869 0.00034 0.00063 0.00109 0.00172 2.03042 R24 2.54879 0.00449 -0.00853 0.01575 0.00721 2.55600 R25 2.02525 0.00134 0.00073 0.00375 0.00448 2.02974 A1 2.13002 -0.00052 0.00022 -0.00310 -0.00290 2.12712 A2 2.15951 -0.00009 -0.00103 -0.00494 -0.00614 2.15336 A3 1.73944 0.00035 -0.00227 -0.00204 -0.00420 1.73524 A4 1.99344 0.00061 0.00085 0.00803 0.00858 2.00201 A5 1.58788 -0.00015 -0.00465 -0.00052 -0.00527 1.58261 A6 1.35237 0.00021 -0.00795 0.00363 -0.00436 1.34801 A7 2.13002 -0.00052 0.00022 -0.00310 -0.00290 2.12712 A8 2.15951 -0.00009 -0.00103 -0.00494 -0.00614 2.15336 A9 1.73944 0.00035 -0.00227 -0.00204 -0.00420 1.73524 A10 1.99344 0.00061 0.00085 0.00803 0.00858 2.00201 A11 1.58788 -0.00015 -0.00465 -0.00052 -0.00527 1.58261 A12 1.35237 0.00021 -0.00795 0.00363 -0.00436 1.34801 A13 2.02219 0.00136 0.00175 0.00597 0.00752 2.02971 A14 2.12933 -0.00036 -0.00120 -0.00158 -0.00331 2.12602 A15 2.13153 -0.00099 -0.00049 -0.00361 -0.00462 2.12691 A16 2.13090 -0.00084 -0.00192 -0.00312 -0.00498 2.12592 A17 2.00404 0.00049 0.00240 0.00207 0.00443 2.00847 A18 2.14825 0.00035 -0.00047 0.00105 0.00054 2.14879 A19 2.13090 -0.00084 -0.00192 -0.00312 -0.00498 2.12592 A20 2.14825 0.00035 -0.00047 0.00105 0.00054 2.14879 A21 2.00404 0.00049 0.00240 0.00207 0.00443 2.00847 A22 2.02219 0.00136 0.00174 0.00597 0.00752 2.02971 A23 2.12933 -0.00036 -0.00120 -0.00158 -0.00331 2.12602 A24 2.13153 -0.00099 -0.00049 -0.00361 -0.00462 2.12691 A25 1.86440 -0.00043 0.00361 -0.00263 0.00151 1.86591 A26 2.00924 -0.00037 -0.00609 -0.01852 -0.02514 1.98410 A27 2.00924 -0.00037 -0.00609 -0.01852 -0.02514 1.98410 A28 1.89377 0.00088 0.00406 0.02338 0.02721 1.92098 A29 1.89377 0.00088 0.00406 0.02338 0.02721 1.92098 A30 1.78899 -0.00040 0.00149 -0.00212 -0.00121 1.78778 A31 1.46515 0.00028 -0.00584 -0.00074 -0.00665 1.45850 A32 1.65768 0.00066 -0.00056 0.01349 0.01294 1.67062 A33 1.56782 -0.00068 -0.00574 -0.00888 -0.01462 1.55320 A34 2.11427 0.00037 0.00168 0.00550 0.00708 2.12135 A35 1.91399 -0.00024 -0.00021 -0.00084 -0.00121 1.91278 A36 2.25492 -0.00013 -0.00128 -0.00464 -0.00593 2.24900 A37 2.26712 -0.00260 -0.00292 -0.01714 -0.02005 2.24708 A38 1.90098 0.00042 0.00094 0.00273 0.00345 1.90444 A39 2.11485 0.00217 0.00213 0.01468 0.01682 2.13167 A40 1.46515 0.00028 -0.00584 -0.00074 -0.00665 1.45850 A41 1.65768 0.00066 -0.00056 0.01349 0.01294 1.67062 A42 1.56782 -0.00068 -0.00574 -0.00888 -0.01462 1.55320 A43 2.11427 0.00037 0.00168 0.00550 0.00708 2.12135 A44 1.91399 -0.00024 -0.00021 -0.00084 -0.00121 1.91278 A45 2.25492 -0.00013 -0.00128 -0.00464 -0.00593 2.24900 A46 1.90098 0.00042 0.00094 0.00273 0.00345 1.90444 A47 2.11485 0.00217 0.00213 0.01468 0.01682 2.13167 A48 2.26712 -0.00260 -0.00292 -0.01714 -0.02005 2.24708 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.11773 -0.00039 0.01821 0.00003 0.01813 -3.09960 D3 -1.69814 0.00008 0.00705 0.00274 0.00978 -1.68836 D4 3.11774 0.00039 -0.01821 -0.00003 -0.01813 3.09960 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.41959 0.00047 -0.01116 0.00270 -0.00835 1.41124 D7 1.69814 -0.00008 -0.00705 -0.00274 -0.00978 1.68836 D8 -1.41959 -0.00047 0.01116 -0.00270 0.00835 -1.41124 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.01304 0.00035 -0.00272 0.02075 0.01805 0.03109 D11 -3.11095 -0.00014 -0.00551 -0.02888 -0.03439 3.13784 D12 -3.10680 0.00000 0.01386 0.02093 0.03489 -3.07191 D13 0.05240 -0.00049 0.01106 -0.02870 -0.01755 0.03484 D14 -1.76803 0.00011 0.00295 0.02398 0.02683 -1.74121 D15 1.39116 -0.00038 0.00016 -0.02566 -0.02562 1.36555 D16 0.68012 0.00015 0.00029 0.00127 0.00163 0.68175 D17 2.78929 0.00049 0.00175 0.00580 0.00755 2.79684 D18 -1.23621 0.00033 -0.00026 0.00107 0.00076 -1.23545 D19 2.82272 -0.00036 -0.00084 -0.00228 -0.00296 2.81977 D20 -1.35129 -0.00002 0.00062 0.00226 0.00296 -1.34833 D21 0.90639 -0.00019 -0.00139 -0.00248 -0.00383 0.90256 D22 -1.46016 0.00029 0.00160 0.00580 0.00752 -1.45264 D23 0.64901 0.00062 0.00306 0.01034 0.01343 0.66245 D24 2.90670 0.00046 0.00105 0.00560 0.00664 2.91334 D25 -0.01304 -0.00035 0.00272 -0.02075 -0.01805 -0.03109 D26 3.11095 0.00014 0.00551 0.02888 0.03439 -3.13784 D27 3.10680 0.00000 -0.01386 -0.02093 -0.03489 3.07191 D28 -0.05240 0.00049 -0.01106 0.02870 0.01755 -0.03484 D29 1.76803 -0.00011 -0.00295 -0.02398 -0.02683 1.74121 D30 -1.39116 0.00038 -0.00016 0.02566 0.02562 -1.36555 D31 -0.68012 -0.00015 -0.00029 -0.00127 -0.00163 -0.68175 D32 -2.78929 -0.00049 -0.00175 -0.00580 -0.00755 -2.79684 D33 1.23621 -0.00033 0.00026 -0.00107 -0.00076 1.23545 D34 -2.82272 0.00036 0.00084 0.00228 0.00296 -2.81977 D35 1.35129 0.00002 -0.00062 -0.00226 -0.00296 1.34833 D36 -0.90639 0.00019 0.00139 0.00248 0.00383 -0.90256 D37 1.46016 -0.00029 -0.00160 -0.00580 -0.00752 1.45264 D38 -0.64901 -0.00062 -0.00306 -0.01034 -0.01343 -0.66245 D39 -2.90670 -0.00046 -0.00105 -0.00560 -0.00664 -2.91334 D40 0.01304 0.00035 -0.00275 0.02076 0.01802 0.03106 D41 -3.12761 0.00023 -0.00575 0.01823 0.01246 -3.11515 D42 -3.11092 -0.00015 -0.00553 -0.02896 -0.03447 3.13780 D43 0.03161 -0.00027 -0.00854 -0.03150 -0.04003 -0.00842 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.14058 -0.00013 -0.00327 -0.00275 -0.00601 3.13659 D46 3.14058 0.00013 0.00327 0.00275 0.00601 -3.13659 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.01304 -0.00035 0.00275 -0.02077 -0.01802 -0.03106 D49 3.11092 0.00015 0.00553 0.02896 0.03447 -3.13780 D50 3.12761 -0.00023 0.00575 -0.01823 -0.01246 3.11515 D51 -0.03161 0.00027 0.00854 0.03150 0.04003 0.00842 D52 0.76190 -0.00011 -0.02129 -0.04050 -0.06160 0.70030 D53 -0.84678 -0.00101 -0.01703 -0.05540 -0.07218 -0.91897 D54 2.29162 -0.00071 -0.02950 -0.05015 -0.07950 2.21212 D55 2.84938 -0.00026 -0.01761 -0.03888 -0.05666 2.79272 D56 1.24069 -0.00117 -0.01335 -0.05379 -0.06723 1.17346 D57 -1.90409 -0.00086 -0.02582 -0.04854 -0.07455 -1.97864 D58 -1.43283 0.00089 -0.01081 -0.00424 -0.01499 -1.44783 D59 -3.04152 -0.00001 -0.00655 -0.01915 -0.02557 -3.06709 D60 0.09688 0.00029 -0.01902 -0.01390 -0.03289 0.06400 D61 -0.76190 0.00011 0.02129 0.04050 0.06160 -0.70030 D62 0.84678 0.00101 0.01703 0.05540 0.07218 0.91897 D63 -2.29162 0.00071 0.02950 0.05015 0.07950 -2.21212 D64 -2.84938 0.00026 0.01761 0.03888 0.05666 -2.79272 D65 -1.24069 0.00117 0.01335 0.05379 0.06723 -1.17346 D66 1.90409 0.00086 0.02582 0.04854 0.07455 1.97864 D67 1.43283 -0.00089 0.01081 0.00424 0.01499 1.44783 D68 3.04152 0.00001 0.00655 0.01915 0.02557 3.06709 D69 -0.09688 -0.00029 0.01902 0.01390 0.03289 -0.06400 D70 -1.72498 -0.00023 -0.00152 -0.00891 -0.01036 -1.73534 D71 1.39346 -0.00016 0.00433 0.00508 0.00936 1.40282 D72 3.10070 -0.00029 0.00673 -0.00496 0.00191 3.10261 D73 -0.06405 -0.00022 0.01259 0.00903 0.02164 -0.04241 D74 -0.04442 0.00005 -0.00711 0.00086 -0.00606 -0.05048 D75 3.07402 0.00012 -0.00126 0.01485 0.01366 3.08769 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.12083 0.00001 -0.00512 -0.01206 -0.01760 -3.13844 D78 3.12083 -0.00001 0.00512 0.01206 0.01760 3.13844 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.39346 0.00016 -0.00433 -0.00508 -0.00936 -1.40282 D81 1.72498 0.00023 0.00152 0.00891 0.01036 1.73534 D82 0.06405 0.00022 -0.01259 -0.00903 -0.02164 0.04241 D83 -3.10070 0.00029 -0.00673 0.00496 -0.00191 -3.10261 D84 -3.07402 -0.00012 0.00126 -0.01485 -0.01366 -3.08769 D85 0.04442 -0.00005 0.00711 -0.00086 0.00606 0.05048 Item Value Threshold Converged? Maximum Force 0.004488 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.095117 0.001800 NO RMS Displacement 0.027852 0.001200 NO Predicted change in Energy=-1.056307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.335667 0.254875 -0.267814 2 6 0 -2.335665 -1.076720 -0.267815 3 6 0 -3.111602 -1.867069 0.738823 4 6 0 -3.855227 -1.077655 1.771905 5 6 0 -3.855229 0.255805 1.771905 6 6 0 -3.111606 1.045222 0.738824 7 1 0 -1.749716 0.855068 -0.965341 8 1 0 -1.749713 -1.676912 -0.965341 9 1 0 -4.393925 -1.675002 2.512454 10 1 0 -4.393928 0.853151 2.512455 11 8 0 -3.107730 -3.078355 0.740128 12 8 0 -3.107735 2.256507 0.740129 13 6 0 0.834424 -0.410919 0.523475 14 1 0 0.499572 -0.410919 -0.520307 15 1 0 1.948724 -0.410918 0.506402 16 6 0 0.327019 0.769765 1.325134 17 1 0 0.461810 1.779915 0.984735 18 6 0 -0.286223 0.326818 2.446381 19 1 0 -0.725177 0.898154 3.242977 20 6 0 0.327021 -1.591605 1.325133 21 1 0 0.461813 -2.601755 0.984733 22 6 0 -0.286222 -1.148660 2.446381 23 1 0 -0.725175 -1.719997 3.242976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331594 0.000000 3 C 2.473467 1.496679 0.000000 4 C 2.871438 2.543526 1.497802 0.000000 5 C 2.543526 2.871438 2.475245 1.333460 0.000000 6 C 1.496679 2.473467 2.912291 2.475245 1.497802 7 H 1.090923 2.135810 3.488400 3.957412 3.504970 8 H 2.135810 1.090923 2.189766 3.504970 3.957412 9 H 3.961154 3.510593 2.197045 1.093358 2.136966 10 H 3.510593 3.961154 3.491378 2.136966 1.093358 11 O 3.566854 2.370353 1.211292 2.371943 3.569306 12 O 2.370353 3.566854 4.123578 3.569306 2.371943 13 C 3.334501 3.334501 4.211635 4.898566 4.898566 14 H 2.923288 2.923288 4.092232 4.966191 4.966191 15 H 4.404395 4.404394 5.270796 5.977615 5.977615 16 C 3.145233 3.610662 4.372730 4.593881 4.237329 17 H 3.423522 4.189882 5.111775 5.236617 4.645360 18 C 3.401801 3.679265 3.963794 3.894259 3.632872 19 H 3.915755 4.338140 4.428574 3.983100 3.517654 20 C 3.610661 3.145232 3.499109 4.237328 4.593881 21 H 4.189881 3.423521 3.656437 4.645359 5.236615 22 C 3.679265 3.401801 3.378556 3.632872 3.894259 23 H 4.338139 3.915755 3.462290 3.517653 3.983099 6 7 8 9 10 6 C 0.000000 7 H 2.189766 0.000000 8 H 3.488401 2.531980 0.000000 9 H 3.491379 5.048579 4.368858 0.000000 10 H 2.197045 4.368858 5.048579 2.528153 0.000000 11 O 4.123578 4.497181 2.591693 2.600930 4.500242 12 O 1.211292 2.591694 4.497181 4.500242 2.600930 13 C 4.211635 3.239920 3.239919 5.734943 5.734943 14 H 4.092232 2.619175 2.619175 5.894222 5.894222 15 H 5.270796 4.176985 4.176985 6.771362 6.771362 16 C 3.499110 3.092956 3.942755 5.447378 4.868677 17 H 3.656439 3.090143 4.543488 6.152116 5.174070 18 C 3.378557 3.749761 4.218600 4.569996 4.141815 19 H 3.462290 4.331452 5.038907 4.540320 3.741045 20 C 4.372730 3.942755 3.092955 4.868676 5.447377 21 H 5.111774 4.543487 3.090141 5.174069 6.152115 22 C 3.963794 4.218600 3.749761 4.141814 4.569995 23 H 4.428574 5.038906 4.331451 3.741045 4.540319 11 12 13 14 15 11 O 0.000000 12 O 5.334862 0.000000 13 C 4.764738 4.764738 0.000000 14 H 4.660100 4.660100 1.096179 0.000000 15 H 5.721675 5.721675 1.114430 1.775999 0.000000 16 C 5.191122 3.788162 1.514640 2.197600 2.166625 17 H 6.033592 3.609519 2.269660 2.658258 2.690626 18 C 4.739979 3.820462 2.344712 3.156418 3.050043 19 H 5.268152 3.712944 3.397310 4.168452 4.043792 20 C 3.788161 5.191122 1.514640 2.197600 2.166625 21 H 3.609517 6.033591 2.269660 2.658258 2.690626 22 C 3.820462 4.739978 2.344712 3.156418 3.050043 23 H 3.712944 5.268151 3.397310 4.168452 4.043792 16 17 18 19 20 16 C 0.000000 17 H 1.074450 0.000000 18 C 1.352577 2.192591 0.000000 19 H 2.191283 2.699277 1.074090 0.000000 20 C 2.361370 3.391340 2.305127 3.314233 0.000000 21 H 3.391340 4.381670 3.357456 4.331047 1.074450 22 C 2.305127 3.357456 1.475477 2.239797 1.352577 23 H 3.314233 4.331047 2.239797 2.618151 2.191283 21 22 23 21 H 0.000000 22 C 2.192591 0.000000 23 H 2.699277 1.074090 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645826 -0.665797 -1.288298 2 6 0 0.645826 0.665797 -1.288298 3 6 0 1.329323 1.456145 -0.216743 4 6 0 1.978286 0.666730 0.878283 5 6 0 1.978286 -0.666731 0.878283 6 6 0 1.329323 -1.456146 -0.216743 7 1 0 0.124120 -1.265990 -2.035095 8 1 0 0.124120 1.265990 -2.035095 9 1 0 2.449106 1.264076 1.663737 10 1 0 2.449105 -1.264077 1.663736 11 8 0 1.325351 2.667431 -0.215787 12 8 0 1.325350 -2.667431 -0.215787 13 6 0 -2.582001 0.000001 -0.781597 14 1 0 -2.155797 0.000000 -1.791526 15 1 0 -3.690384 0.000001 -0.897538 16 6 0 -2.147778 -1.180685 0.061947 17 1 0 -2.251815 -2.190835 -0.289076 18 6 0 -1.636509 -0.737739 1.233214 19 1 0 -1.270017 -1.309075 2.065637 20 6 0 -2.147776 1.180685 0.061947 21 1 0 -2.251812 2.190835 -0.289076 22 6 0 -1.636509 0.737739 1.233214 23 1 0 -1.270016 1.309075 2.065637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0164034 0.7986149 0.5826274 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2293971294 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.006504 0.000000 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.666477068745E-02 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0002 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 -0.000617962 0.002862369 -0.000232419 2 6 -0.000617933 -0.002862351 -0.000232401 3 6 0.002337854 -0.003096875 0.002103188 4 6 -0.001722770 -0.000310195 -0.000407479 5 6 -0.001722800 0.000310218 -0.000407507 6 6 0.002337910 0.003096789 0.002103212 7 1 -0.000275004 0.000568226 -0.001536563 8 1 -0.000274997 -0.000568223 -0.001536584 9 1 0.000357030 -0.000172054 0.000051132 10 1 0.000357038 0.000172054 0.000051126 11 8 -0.001146023 0.002108061 -0.000542359 12 8 -0.001146043 -0.002108021 -0.000542364 13 6 0.004093563 0.000000002 0.003088459 14 1 -0.000984605 0.000000000 -0.001712455 15 1 -0.001931286 0.000000000 -0.000988904 16 6 -0.000321696 0.001904893 -0.000895787 17 1 0.001101504 -0.000323802 0.001064556 18 6 -0.000267884 -0.000884795 0.000496437 19 1 -0.000033905 0.001121494 -0.000294248 20 6 -0.000321699 -0.001904865 -0.000895793 21 1 0.001101512 0.000323772 0.001064550 22 6 -0.000267895 0.000884805 0.000496438 23 1 -0.000033909 -0.001121503 -0.000294237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093563 RMS 0.001395590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003780495 RMS 0.000631624 Search for a local minimum. Step number 10 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 9 10 DE= -1.16D-03 DEPred=-1.06D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.90D-01 DXNew= 3.5744D+00 1.1696D+00 Trust test= 1.10D+00 RLast= 3.90D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00446 0.00609 0.00946 0.00985 0.01631 Eigenvalues --- 0.01707 0.01748 0.01866 0.02053 0.02136 Eigenvalues --- 0.02172 0.02282 0.02795 0.03155 0.03202 Eigenvalues --- 0.03381 0.03409 0.04536 0.05081 0.05552 Eigenvalues --- 0.06827 0.07060 0.07573 0.07867 0.08034 Eigenvalues --- 0.08258 0.08265 0.09304 0.11570 0.12820 Eigenvalues --- 0.13879 0.14725 0.15764 0.16000 0.16000 Eigenvalues --- 0.16692 0.17558 0.22498 0.24909 0.24979 Eigenvalues --- 0.26279 0.28562 0.32208 0.32211 0.32895 Eigenvalues --- 0.33764 0.34163 0.34335 0.34688 0.35111 Eigenvalues --- 0.35121 0.35257 0.35304 0.35435 0.35465 Eigenvalues --- 0.35505 0.36682 0.39136 0.47041 0.67828 Eigenvalues --- 0.71521 0.88714 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.83383583D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26381 -0.26381 Iteration 1 RMS(Cart)= 0.04343492 RMS(Int)= 0.00264541 Iteration 2 RMS(Cart)= 0.00426804 RMS(Int)= 0.00017233 Iteration 3 RMS(Cart)= 0.00000247 RMS(Int)= 0.00017233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51635 0.00378 -0.00184 0.00214 0.00040 2.51675 R2 2.82831 0.00109 -0.00177 0.00177 0.00001 2.82832 R3 2.06155 0.00115 -0.00124 0.00138 0.00015 2.06170 R4 5.94363 0.00119 0.04744 0.17529 0.22275 6.16638 R5 2.82831 0.00109 -0.00177 0.00177 0.00001 2.82832 R6 2.06155 0.00115 -0.00124 0.00138 0.00015 2.06170 R7 5.94363 0.00119 0.04744 0.17529 0.22275 6.16638 R8 2.83044 0.00077 -0.00063 0.00058 -0.00005 2.83039 R9 2.28901 -0.00211 0.00139 -0.00105 0.00033 2.28934 R10 2.51987 0.00112 -0.00042 0.00281 0.00239 2.52226 R11 2.06615 -0.00005 0.00022 0.00000 0.00021 2.06636 R12 2.83044 0.00077 -0.00063 0.00058 -0.00005 2.83039 R13 2.06615 -0.00005 0.00022 0.00000 0.00021 2.06636 R14 2.28901 -0.00211 0.00139 -0.00105 0.00033 2.28934 R15 2.07148 0.00193 0.00169 0.00891 0.01060 2.08208 R16 2.10597 -0.00192 -0.00111 -0.00921 -0.01033 2.09564 R17 2.86225 0.00085 0.00107 0.00225 0.00332 2.86558 R18 2.86225 0.00085 0.00107 0.00225 0.00332 2.86558 R19 2.03042 -0.00050 0.00045 -0.00100 -0.00055 2.02987 R20 2.55600 0.00051 0.00190 -0.00371 -0.00184 2.55416 R21 2.02974 0.00039 0.00118 0.00332 0.00450 2.03424 R22 2.78825 0.00085 -0.00453 -0.00143 -0.00605 2.78220 R23 2.03042 -0.00050 0.00045 -0.00100 -0.00055 2.02987 R24 2.55600 0.00051 0.00190 -0.00371 -0.00184 2.55416 R25 2.02974 0.00039 0.00118 0.00332 0.00450 2.03424 A1 2.12712 -0.00025 -0.00077 -0.00156 -0.00236 2.12476 A2 2.15336 -0.00002 -0.00162 -0.00278 -0.00439 2.14898 A3 1.73524 -0.00021 -0.00111 -0.00448 -0.00545 1.72979 A4 2.00201 0.00028 0.00226 0.00426 0.00650 2.00851 A5 1.58261 0.00019 -0.00139 -0.00049 -0.00197 1.58064 A6 1.34801 0.00046 -0.00115 0.00409 0.00290 1.35091 A7 2.12712 -0.00025 -0.00077 -0.00156 -0.00236 2.12476 A8 2.15336 -0.00002 -0.00162 -0.00278 -0.00439 2.14898 A9 1.73524 -0.00021 -0.00111 -0.00448 -0.00545 1.72979 A10 2.00201 0.00028 0.00226 0.00426 0.00650 2.00851 A11 1.58261 0.00019 -0.00139 -0.00049 -0.00197 1.58064 A12 1.34801 0.00046 -0.00115 0.00409 0.00290 1.35091 A13 2.02971 -0.00011 0.00199 0.00417 0.00552 2.03523 A14 2.12602 0.00035 -0.00087 0.00040 -0.00113 2.12489 A15 2.12691 -0.00021 -0.00122 -0.00226 -0.00413 2.12278 A16 2.12592 0.00037 -0.00131 -0.00143 -0.00275 2.12317 A17 2.00847 -0.00043 0.00117 0.00133 0.00249 2.01096 A18 2.14879 0.00006 0.00014 0.00014 0.00027 2.14905 A19 2.12592 0.00037 -0.00131 -0.00143 -0.00275 2.12317 A20 2.14879 0.00006 0.00014 0.00014 0.00027 2.14905 A21 2.00847 -0.00043 0.00117 0.00133 0.00249 2.01096 A22 2.02971 -0.00011 0.00199 0.00417 0.00552 2.03523 A23 2.12602 0.00035 -0.00087 0.00040 -0.00113 2.12489 A24 2.12691 -0.00021 -0.00122 -0.00226 -0.00413 2.12278 A25 1.86591 -0.00015 0.00040 0.00148 0.00236 1.86827 A26 1.98410 -0.00013 -0.00663 -0.01669 -0.02373 1.96038 A27 1.98410 -0.00013 -0.00663 -0.01669 -0.02373 1.96038 A28 1.92098 0.00012 0.00718 0.01590 0.02284 1.94382 A29 1.92098 0.00012 0.00718 0.01590 0.02284 1.94382 A30 1.78778 0.00019 -0.00032 0.00197 0.00101 1.78879 A31 1.45850 0.00045 -0.00175 -0.01119 -0.01305 1.44544 A32 1.67062 0.00030 0.00341 0.01712 0.02057 1.69119 A33 1.55320 -0.00041 -0.00386 -0.01013 -0.01399 1.53922 A34 2.12135 0.00027 0.00187 0.00590 0.00783 2.12918 A35 1.91278 -0.00019 -0.00032 -0.00182 -0.00230 1.91049 A36 2.24900 -0.00008 -0.00156 -0.00411 -0.00558 2.24341 A37 2.24708 -0.00114 -0.00529 -0.01577 -0.02101 2.22606 A38 1.90444 0.00010 0.00091 0.00226 0.00295 1.90739 A39 2.13167 0.00105 0.00444 0.01354 0.01802 2.14969 A40 1.45850 0.00045 -0.00175 -0.01119 -0.01305 1.44544 A41 1.67062 0.00030 0.00341 0.01712 0.02057 1.69119 A42 1.55320 -0.00041 -0.00386 -0.01013 -0.01399 1.53922 A43 2.12135 0.00027 0.00187 0.00590 0.00783 2.12918 A44 1.91278 -0.00019 -0.00032 -0.00182 -0.00230 1.91049 A45 2.24900 -0.00008 -0.00156 -0.00411 -0.00558 2.24341 A46 1.90444 0.00010 0.00091 0.00226 0.00295 1.90739 A47 2.13167 0.00105 0.00444 0.01354 0.01802 2.14969 A48 2.24708 -0.00114 -0.00529 -0.01577 -0.02101 2.22606 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.09960 -0.00044 0.00478 0.00198 0.00669 -3.09291 D3 -1.68836 -0.00003 0.00258 0.00385 0.00642 -1.68194 D4 3.09960 0.00044 -0.00478 -0.00198 -0.00669 3.09291 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.41124 0.00042 -0.00220 0.00187 -0.00027 1.41097 D7 1.68836 0.00003 -0.00258 -0.00385 -0.00642 1.68194 D8 -1.41124 -0.00042 0.00220 -0.00187 0.00027 -1.41097 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.03109 -0.00055 0.00476 -0.04242 -0.03763 -0.00655 D11 3.13784 0.00048 -0.00907 0.03117 0.02215 -3.12319 D12 -3.07191 -0.00095 0.00920 -0.04045 -0.03122 -3.10313 D13 0.03484 0.00008 -0.00463 0.03314 0.02857 0.06341 D14 -1.74121 -0.00038 0.00708 -0.03659 -0.02961 -1.77081 D15 1.36555 0.00065 -0.00676 0.03700 0.03018 1.39573 D16 0.68175 -0.00015 0.00043 0.00051 0.00101 0.68276 D17 2.79684 0.00013 0.00199 0.00469 0.00668 2.80352 D18 -1.23545 0.00002 0.00020 0.00040 0.00053 -1.23493 D19 2.81977 -0.00039 -0.00078 -0.00172 -0.00242 2.81735 D20 -1.34833 -0.00011 0.00078 0.00247 0.00325 -1.34508 D21 0.90256 -0.00022 -0.00101 -0.00183 -0.00291 0.89965 D22 -1.45264 -0.00019 0.00198 0.00241 0.00448 -1.44817 D23 0.66245 0.00009 0.00354 0.00659 0.01015 0.67259 D24 2.91334 -0.00002 0.00175 0.00230 0.00399 2.91733 D25 -0.03109 0.00055 -0.00476 0.04242 0.03763 0.00655 D26 -3.13784 -0.00048 0.00907 -0.03117 -0.02215 3.12319 D27 3.07191 0.00095 -0.00920 0.04045 0.03122 3.10313 D28 -0.03484 -0.00008 0.00463 -0.03314 -0.02857 -0.06341 D29 1.74121 0.00038 -0.00708 0.03659 0.02961 1.77081 D30 -1.36555 -0.00065 0.00676 -0.03700 -0.03018 -1.39573 D31 -0.68175 0.00015 -0.00043 -0.00051 -0.00101 -0.68276 D32 -2.79684 -0.00013 -0.00199 -0.00469 -0.00668 -2.80352 D33 1.23545 -0.00002 -0.00020 -0.00040 -0.00053 1.23493 D34 -2.81977 0.00039 0.00078 0.00172 0.00242 -2.81735 D35 1.34833 0.00011 -0.00078 -0.00247 -0.00325 1.34508 D36 -0.90256 0.00022 0.00101 0.00183 0.00291 -0.89965 D37 1.45264 0.00019 -0.00198 -0.00241 -0.00448 1.44817 D38 -0.66245 -0.00009 -0.00354 -0.00659 -0.01015 -0.67259 D39 -2.91334 0.00002 -0.00175 -0.00230 -0.00399 -2.91733 D40 0.03106 -0.00054 0.00475 -0.04239 -0.03761 -0.00654 D41 -3.11515 -0.00034 0.00329 -0.03241 -0.02909 3.13894 D42 3.13780 0.00050 -0.00909 0.03130 0.02217 -3.12322 D43 -0.00842 0.00070 -0.01056 0.04127 0.03068 0.02226 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13659 0.00022 -0.00159 0.01079 0.00920 -3.13739 D46 -3.13659 -0.00022 0.00159 -0.01079 -0.00920 3.13739 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.03106 0.00054 -0.00475 0.04239 0.03761 0.00654 D49 -3.13780 -0.00050 0.00909 -0.03130 -0.02217 3.12322 D50 3.11515 0.00034 -0.00329 0.03241 0.02909 -3.13894 D51 0.00842 -0.00070 0.01056 -0.04127 -0.03068 -0.02226 D52 0.70030 0.00013 -0.01625 -0.04923 -0.06532 0.63498 D53 -0.91897 -0.00048 -0.01904 -0.06206 -0.08091 -0.99987 D54 2.21212 -0.00012 -0.02097 -0.06389 -0.08471 2.12741 D55 2.79272 -0.00007 -0.01495 -0.04719 -0.06228 2.73044 D56 1.17346 -0.00067 -0.01774 -0.06002 -0.07787 1.09559 D57 -1.97864 -0.00031 -0.01967 -0.06185 -0.08167 -2.06031 D58 -1.44783 0.00022 -0.00396 -0.02099 -0.02488 -1.47270 D59 -3.06709 -0.00038 -0.00675 -0.03382 -0.04047 -3.10756 D60 0.06400 -0.00002 -0.00868 -0.03565 -0.04427 0.01972 D61 -0.70030 -0.00013 0.01625 0.04923 0.06532 -0.63498 D62 0.91897 0.00048 0.01904 0.06206 0.08091 0.99987 D63 -2.21212 0.00012 0.02097 0.06389 0.08471 -2.12741 D64 -2.79272 0.00007 0.01495 0.04719 0.06228 -2.73044 D65 -1.17346 0.00067 0.01774 0.06002 0.07787 -1.09559 D66 1.97864 0.00031 0.01967 0.06185 0.08167 2.06031 D67 1.44783 -0.00022 0.00396 0.02099 0.02488 1.47271 D68 3.06709 0.00038 0.00675 0.03382 0.04047 3.10756 D69 -0.06400 0.00002 0.00868 0.03565 0.04427 -0.01972 D70 -1.73534 0.00023 -0.00273 -0.00108 -0.00376 -1.73911 D71 1.40282 0.00037 0.00247 0.00818 0.01056 1.41338 D72 3.10261 -0.00012 0.00050 0.01436 0.01501 3.11762 D73 -0.04241 0.00002 0.00571 0.02362 0.02933 -0.01308 D74 -0.05048 0.00027 -0.00160 0.01244 0.01099 -0.03949 D75 3.08769 0.00041 0.00360 0.02171 0.02531 3.11300 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.13844 -0.00012 -0.00464 -0.00847 -0.01347 3.13127 D78 3.13844 0.00012 0.00464 0.00847 0.01348 -3.13127 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.40282 -0.00037 -0.00247 -0.00818 -0.01056 -1.41338 D81 1.73534 -0.00023 0.00273 0.00108 0.00376 1.73910 D82 0.04241 -0.00002 -0.00571 -0.02362 -0.02933 0.01308 D83 -3.10261 0.00012 -0.00050 -0.01436 -0.01501 -3.11762 D84 -3.08769 -0.00041 -0.00360 -0.02171 -0.02531 -3.11300 D85 0.05048 -0.00027 0.00160 -0.01244 -0.01099 0.03949 Item Value Threshold Converged? Maximum Force 0.003780 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.165025 0.001800 NO RMS Displacement 0.046971 0.001200 NO Predicted change in Energy=-6.575117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378957 0.254982 -0.281482 2 6 0 -2.378955 -1.076826 -0.281483 3 6 0 -3.142670 -1.864181 0.736786 4 6 0 -3.914695 -1.078287 1.751517 5 6 0 -3.914697 0.256437 1.751518 6 6 0 -3.142674 1.042334 0.736787 7 1 0 -1.795828 0.851216 -0.984868 8 1 0 -1.795825 -1.673059 -0.984868 9 1 0 -4.466074 -1.675941 2.482590 10 1 0 -4.466077 0.854089 2.482591 11 8 0 -3.157982 -3.075501 0.725611 12 8 0 -3.157989 2.253653 0.725612 13 6 0 0.876848 -0.410919 0.534814 14 1 0 0.458961 -0.410919 -0.484651 15 1 0 1.981170 -0.410918 0.433440 16 6 0 0.397094 0.771612 1.353908 17 1 0 0.549137 1.785374 1.032985 18 6 0 -0.225863 0.325218 2.467233 19 1 0 -0.657727 0.914149 3.258084 20 6 0 0.397096 -1.593452 1.353907 21 1 0 0.549140 -2.607214 1.032983 22 6 0 -0.225861 -1.147060 2.467232 23 1 0 -0.657726 -1.735993 3.258082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331808 0.000000 3 C 2.472039 1.496683 0.000000 4 C 2.875619 2.547859 1.497775 0.000000 5 C 2.547859 2.875619 2.474414 1.334724 0.000000 6 C 1.496683 2.472039 2.906514 2.474414 1.497775 7 H 1.091002 2.133574 3.485894 3.962371 3.511577 8 H 2.133574 1.091002 2.194223 3.511577 3.962371 9 H 3.965428 3.514983 2.198787 1.093470 2.138357 10 H 3.514983 3.965428 3.491165 2.138357 1.093470 11 O 3.565561 2.369772 1.211468 2.369380 3.567480 12 O 2.369772 3.565562 4.117878 3.567480 2.369380 13 C 3.421992 3.421992 4.278935 4.988450 4.988450 14 H 2.922067 2.922067 4.071317 4.957287 4.957287 15 H 4.468248 4.468248 5.334578 6.078152 6.078152 16 C 3.263108 3.714523 4.456252 4.708689 4.360624 17 H 3.555793 4.300435 5.199657 5.351882 4.772814 18 C 3.492303 3.762575 4.036791 4.011179 3.758254 19 H 3.990697 4.410798 4.500111 4.104556 3.648311 20 C 3.714523 3.263107 3.603343 4.360623 4.708688 21 H 4.300434 3.555791 3.777472 4.772812 5.351881 22 C 3.762575 3.492303 3.466479 3.758254 4.011179 23 H 4.410797 3.990696 3.542361 3.648310 4.104555 6 7 8 9 10 6 C 0.000000 7 H 2.194223 0.000000 8 H 3.485894 2.524275 0.000000 9 H 3.491165 5.053712 4.376472 0.000000 10 H 2.198787 4.376472 5.053712 2.530031 0.000000 11 O 4.117878 4.494475 2.597702 2.599394 4.498863 12 O 1.211468 2.597702 4.494475 4.498863 2.599394 13 C 4.278936 3.323494 3.323494 5.825884 5.825885 14 H 4.071318 2.631972 2.631971 5.887340 5.887340 15 H 5.334579 4.227327 4.227326 6.882315 6.882315 16 C 3.603344 3.207042 4.031773 5.560113 4.993112 17 H 3.777474 3.231601 4.640188 6.263737 5.302926 18 C 3.466480 3.828637 4.286595 4.688738 4.273098 19 H 3.542362 4.393389 5.098191 4.670489 3.886969 20 C 4.456252 4.031773 3.207041 4.993111 5.560112 21 H 5.199656 4.640187 3.231599 5.302924 6.263736 22 C 4.036791 4.286595 3.828636 4.273097 4.688738 23 H 4.500111 5.098191 4.393389 3.886967 4.670488 11 12 13 14 15 11 O 0.000000 12 O 5.329154 0.000000 13 C 4.839034 4.839035 0.000000 14 H 4.652634 4.652635 1.101789 0.000000 15 H 5.796227 5.796228 1.108965 1.777642 0.000000 16 C 5.275757 3.902540 1.516397 2.186895 2.180582 17 H 6.120892 3.749206 2.275802 2.671153 2.689586 18 C 4.816166 3.917840 2.343525 3.118413 3.090178 19 H 5.346214 3.802498 3.395133 4.124423 4.086342 20 C 3.902539 5.275757 1.516397 2.186895 2.180582 21 H 3.749204 6.120891 2.275802 2.671153 2.689586 22 C 3.917839 4.816167 2.343525 3.118413 3.090178 23 H 3.802496 5.346213 3.395132 4.124423 4.086342 16 17 18 19 20 16 C 0.000000 17 H 1.074161 0.000000 18 C 1.351604 2.188549 0.000000 19 H 2.181479 2.677054 1.076472 0.000000 20 C 2.365065 3.397437 2.304098 3.320634 0.000000 21 H 3.397437 4.392588 3.355124 4.336773 1.074161 22 C 2.304098 3.355124 1.472278 2.249564 1.351604 23 H 3.320633 4.336773 2.249564 2.650142 2.181479 21 22 23 21 H 0.000000 22 C 2.188549 0.000000 23 H 2.677054 1.076472 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.703683 -0.665904 -1.288138 2 6 0 0.703683 0.665904 -1.288138 3 6 0 1.357817 1.453257 -0.196240 4 6 0 2.020582 0.667362 0.893000 5 6 0 2.020582 -0.667362 0.893000 6 6 0 1.357818 -1.453257 -0.196240 7 1 0 0.196547 -1.262138 -2.048142 8 1 0 0.196547 1.262138 -2.048141 9 1 0 2.493270 1.265016 1.677253 10 1 0 2.493271 -1.265015 1.677253 11 8 0 1.374205 2.664577 -0.205768 12 8 0 1.374207 -2.664577 -0.205769 13 6 0 -2.619161 0.000000 -0.813472 14 1 0 -2.097925 0.000000 -1.784169 15 1 0 -3.707042 0.000000 -1.028687 16 6 0 -2.226832 -1.182533 0.050909 17 1 0 -2.344816 -2.196294 -0.284037 18 6 0 -1.722545 -0.736139 1.222772 19 1 0 -1.374920 -1.325071 2.054102 20 6 0 -2.226831 1.182532 0.050909 21 1 0 -2.344815 2.196294 -0.284037 22 6 0 -1.722544 0.736139 1.222772 23 1 0 -1.374920 1.325071 2.054101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0162060 0.7603059 0.5626538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.4383437888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.006778 0.000000 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.610379451916E-02 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0001 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 0.001652568 0.002016065 0.001827539 2 6 0.001652597 -0.002016019 0.001827571 3 6 -0.002999860 -0.004296979 -0.001697329 4 6 0.000697033 0.001827457 0.000859705 5 6 0.000697038 -0.001827420 0.000859718 6 6 -0.002999857 0.004296874 -0.001697353 7 1 -0.000864032 0.001066339 -0.001474405 8 1 -0.000864031 -0.001066342 -0.001474429 9 1 0.000084483 -0.000181340 -0.000436998 10 1 0.000084486 0.000181339 -0.000437000 11 8 0.000932058 0.002102151 0.000667454 12 8 0.000932063 -0.002102126 0.000667459 13 6 0.001217407 -0.000000008 0.001072985 14 1 0.000303685 0.000000005 -0.000720740 15 1 -0.001123129 0.000000000 0.000067489 16 6 0.000244112 0.000405381 -0.002599045 17 1 0.001059971 -0.000627818 0.000177402 18 6 -0.000782688 0.001867510 0.002620947 19 1 -0.000222650 -0.000925816 -0.000155141 20 6 0.000244093 -0.000405333 -0.002599061 21 1 0.001059987 0.000627783 0.000177402 22 6 -0.000782683 -0.001867510 0.002620955 23 1 -0.000222654 0.000925806 -0.000155128 ------------------------------------------------------------------- Cartesian Forces: Max 0.004296979 RMS 0.001501201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003685386 RMS 0.000638530 Search for a local minimum. Step number 11 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 10 11 DE= -5.61D-04 DEPred=-6.58D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 3.5744D+00 1.3632D+00 Trust test= 8.53D-01 RLast= 4.54D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00382 0.00591 0.00945 0.00984 0.01639 Eigenvalues --- 0.01703 0.01749 0.01915 0.02054 0.02170 Eigenvalues --- 0.02276 0.02651 0.02790 0.03148 0.03206 Eigenvalues --- 0.03373 0.03411 0.04599 0.05053 0.05644 Eigenvalues --- 0.06882 0.07020 0.07568 0.07832 0.08002 Eigenvalues --- 0.08233 0.08255 0.09169 0.11587 0.12790 Eigenvalues --- 0.14575 0.14964 0.15749 0.15998 0.16000 Eigenvalues --- 0.16718 0.17578 0.22505 0.24919 0.24989 Eigenvalues --- 0.26619 0.28598 0.32206 0.32227 0.32806 Eigenvalues --- 0.33666 0.34165 0.34404 0.34540 0.35114 Eigenvalues --- 0.35121 0.35257 0.35264 0.35435 0.35437 Eigenvalues --- 0.35465 0.36670 0.39167 0.46631 0.66893 Eigenvalues --- 0.71657 0.87820 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.29683390D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.84044 0.32916 -0.16960 Iteration 1 RMS(Cart)= 0.01014205 RMS(Int)= 0.00005977 Iteration 2 RMS(Cart)= 0.00004628 RMS(Int)= 0.00004650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51675 0.00369 -0.00125 0.00871 0.00752 2.52427 R2 2.82832 0.00066 -0.00114 0.00221 0.00108 2.82940 R3 2.06170 0.00107 -0.00082 0.00317 0.00236 2.06405 R4 6.16638 0.00052 -0.00504 0.05497 0.04993 6.21631 R5 2.82832 0.00066 -0.00114 0.00221 0.00108 2.82940 R6 2.06170 0.00107 -0.00082 0.00317 0.00236 2.06405 R7 6.16638 0.00052 -0.00504 0.05497 0.04993 6.21631 R8 2.83039 0.00062 -0.00039 0.00118 0.00077 2.83116 R9 2.28934 -0.00212 0.00084 -0.00322 -0.00238 2.28696 R10 2.52226 -0.00024 -0.00065 -0.00043 -0.00110 2.52116 R11 2.06636 -0.00024 0.00010 -0.00089 -0.00079 2.06557 R12 2.83039 0.00062 -0.00039 0.00118 0.00077 2.83116 R13 2.06636 -0.00024 0.00010 -0.00089 -0.00079 2.06557 R14 2.28934 -0.00212 0.00084 -0.00322 -0.00238 2.28696 R15 2.08208 0.00055 -0.00061 0.00362 0.00302 2.08510 R16 2.09564 -0.00112 0.00093 -0.00678 -0.00585 2.08979 R17 2.86558 0.00005 0.00016 -0.00349 -0.00335 2.86223 R18 2.86558 0.00005 0.00016 -0.00349 -0.00335 2.86223 R19 2.02987 -0.00050 0.00038 -0.00216 -0.00178 2.02809 R20 2.55416 0.00244 0.00152 0.00254 0.00405 2.55821 R21 2.03424 -0.00053 0.00004 -0.00078 -0.00074 2.03350 R22 2.78220 0.00077 -0.00195 0.00120 -0.00076 2.78144 R23 2.02987 -0.00050 0.00038 -0.00216 -0.00178 2.02809 R24 2.55416 0.00244 0.00152 0.00254 0.00405 2.55821 R25 2.03424 -0.00053 0.00004 -0.00078 -0.00074 2.03350 A1 2.12476 0.00016 -0.00012 0.00080 0.00066 2.12542 A2 2.14898 -0.00004 -0.00034 0.00195 0.00158 2.15056 A3 1.72979 -0.00027 0.00016 -0.00240 -0.00221 1.72758 A4 2.00851 -0.00010 0.00042 -0.00205 -0.00173 2.00678 A5 1.58064 0.00021 -0.00058 0.00426 0.00365 1.58429 A6 1.35091 0.00062 -0.00120 0.01314 0.01193 1.36284 A7 2.12476 0.00016 -0.00012 0.00080 0.00066 2.12542 A8 2.14898 -0.00004 -0.00034 0.00195 0.00158 2.15056 A9 1.72979 -0.00027 0.00016 -0.00240 -0.00221 1.72758 A10 2.00851 -0.00010 0.00042 -0.00205 -0.00173 2.00678 A11 1.58064 0.00021 -0.00058 0.00426 0.00365 1.58429 A12 1.35091 0.00062 -0.00120 0.01314 0.01193 1.36284 A13 2.03523 -0.00114 0.00040 -0.00369 -0.00318 2.03206 A14 2.12489 0.00055 -0.00038 0.00229 0.00196 2.12685 A15 2.12278 0.00061 -0.00013 0.00156 0.00149 2.12427 A16 2.12317 0.00098 -0.00041 0.00292 0.00252 2.12569 A17 2.01096 -0.00087 0.00035 -0.00358 -0.00322 2.00773 A18 2.14905 -0.00011 0.00005 0.00066 0.00071 2.14977 A19 2.12317 0.00098 -0.00041 0.00292 0.00252 2.12569 A20 2.14905 -0.00011 0.00005 0.00066 0.00071 2.14977 A21 2.01096 -0.00087 0.00035 -0.00358 -0.00322 2.00773 A22 2.03523 -0.00114 0.00040 -0.00369 -0.00318 2.03206 A23 2.12489 0.00055 -0.00038 0.00229 0.00196 2.12685 A24 2.12278 0.00061 -0.00013 0.00156 0.00149 2.12427 A25 1.86827 -0.00011 -0.00012 -0.00075 -0.00069 1.86758 A26 1.96038 0.00004 -0.00048 -0.00167 -0.00232 1.95806 A27 1.96038 0.00004 -0.00048 -0.00167 -0.00232 1.95806 A28 1.94382 -0.00012 0.00097 0.00146 0.00234 1.94615 A29 1.94382 -0.00012 0.00097 0.00146 0.00234 1.94615 A30 1.78879 0.00029 -0.00037 0.00129 0.00078 1.78957 A31 1.44544 0.00044 0.00096 -0.00174 -0.00081 1.44463 A32 1.69119 0.00015 -0.00109 0.01097 0.00989 1.70108 A33 1.53922 -0.00017 -0.00025 -0.00384 -0.00409 1.53512 A34 2.12918 -0.00019 -0.00005 -0.00188 -0.00197 2.12722 A35 1.91049 0.00023 0.00016 0.00073 0.00088 1.91137 A36 2.24341 -0.00003 -0.00011 0.00125 0.00116 2.24457 A37 2.22606 0.00096 -0.00005 0.00090 0.00085 2.22691 A38 1.90739 -0.00037 0.00012 -0.00125 -0.00119 1.90620 A39 2.14969 -0.00059 -0.00002 0.00038 0.00036 2.15004 A40 1.44544 0.00044 0.00096 -0.00174 -0.00081 1.44463 A41 1.69119 0.00015 -0.00109 0.01097 0.00989 1.70108 A42 1.53922 -0.00017 -0.00025 -0.00384 -0.00409 1.53513 A43 2.12918 -0.00019 -0.00005 -0.00188 -0.00197 2.12722 A44 1.91049 0.00023 0.00016 0.00073 0.00088 1.91137 A45 2.24341 -0.00003 -0.00011 0.00125 0.00116 2.24457 A46 1.90739 -0.00037 0.00012 -0.00125 -0.00119 1.90620 A47 2.14969 -0.00059 -0.00002 0.00038 0.00036 2.15004 A48 2.22606 0.00096 -0.00005 0.00090 0.00085 2.22691 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.09291 -0.00068 0.00201 -0.01804 -0.01606 -3.10897 D3 -1.68194 -0.00011 0.00063 -0.00374 -0.00310 -1.68504 D4 3.09291 0.00068 -0.00201 0.01804 0.01606 3.10897 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.41097 0.00057 -0.00137 0.01429 0.01296 1.42393 D7 1.68194 0.00011 -0.00063 0.00374 0.00310 1.68504 D8 -1.41097 -0.00057 0.00137 -0.01429 -0.01296 -1.42393 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00655 0.00050 0.00907 0.00427 0.01333 0.00678 D11 -3.12319 -0.00030 -0.00937 -0.00301 -0.01240 -3.13560 D12 -3.10313 -0.00012 0.01090 -0.01250 -0.00157 -3.10470 D13 0.06341 -0.00093 -0.00754 -0.01979 -0.02731 0.03610 D14 -1.77081 0.00067 0.00927 0.00432 0.01355 -1.75726 D15 1.39573 -0.00014 -0.00916 -0.00297 -0.01218 1.38354 D16 0.68276 -0.00019 0.00012 -0.00049 -0.00033 0.68243 D17 2.80352 -0.00037 0.00021 -0.00331 -0.00308 2.80045 D18 -1.23493 -0.00041 0.00004 -0.00193 -0.00189 -1.23681 D19 2.81735 -0.00002 -0.00012 0.00089 0.00080 2.81815 D20 -1.34508 -0.00020 -0.00002 -0.00194 -0.00194 -1.34702 D21 0.89965 -0.00024 -0.00019 -0.00055 -0.00075 0.89890 D22 -1.44817 -0.00023 0.00056 -0.00352 -0.00291 -1.45108 D23 0.67259 -0.00040 0.00066 -0.00634 -0.00566 0.66694 D24 2.91733 -0.00045 0.00049 -0.00496 -0.00447 2.91286 D25 0.00655 -0.00050 -0.00907 -0.00427 -0.01333 -0.00678 D26 3.12319 0.00030 0.00937 0.00301 0.01240 3.13560 D27 3.10313 0.00012 -0.01090 0.01250 0.00157 3.10470 D28 -0.06341 0.00093 0.00754 0.01979 0.02731 -0.03610 D29 1.77081 -0.00067 -0.00927 -0.00432 -0.01355 1.75726 D30 -1.39573 0.00014 0.00916 0.00297 0.01218 -1.38354 D31 -0.68276 0.00019 -0.00012 0.00049 0.00033 -0.68244 D32 -2.80352 0.00037 -0.00021 0.00331 0.00308 -2.80045 D33 1.23493 0.00041 -0.00004 0.00193 0.00189 1.23681 D34 -2.81735 0.00002 0.00012 -0.00089 -0.00080 -2.81815 D35 1.34508 0.00020 0.00002 0.00194 0.00194 1.34702 D36 -0.89965 0.00024 0.00019 0.00055 0.00075 -0.89890 D37 1.44817 0.00023 -0.00056 0.00352 0.00291 1.45108 D38 -0.67259 0.00040 -0.00066 0.00634 0.00566 -0.66694 D39 -2.91733 0.00045 -0.00049 0.00496 0.00447 -2.91286 D40 -0.00654 0.00050 0.00906 0.00426 0.01333 0.00679 D41 3.13894 0.00032 0.00676 0.00276 0.00952 -3.13473 D42 -3.12322 -0.00030 -0.00938 -0.00303 -0.01238 -3.13559 D43 0.02226 -0.00048 -0.01168 -0.00452 -0.01619 0.00608 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13739 -0.00019 -0.00249 -0.00161 -0.00411 -3.14151 D46 3.13739 0.00019 0.00249 0.00161 0.00411 3.14151 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00654 -0.00050 -0.00906 -0.00426 -0.01333 -0.00679 D49 3.12322 0.00030 0.00938 0.00303 0.01238 3.13559 D50 -3.13894 -0.00032 -0.00676 -0.00276 -0.00952 3.13473 D51 -0.02226 0.00048 0.01168 0.00452 0.01618 -0.00608 D52 0.63498 0.00036 -0.00003 -0.00803 -0.00799 0.62699 D53 -0.99987 -0.00010 0.00067 -0.02009 -0.01934 -1.01922 D54 2.12741 0.00030 0.00003 -0.01290 -0.01281 2.11460 D55 2.73044 0.00015 0.00033 -0.00912 -0.00885 2.72159 D56 1.09559 -0.00031 0.00102 -0.02118 -0.02020 1.07539 D57 -2.06031 0.00010 0.00039 -0.01399 -0.01367 -2.07398 D58 -1.47270 0.00012 0.00143 -0.00599 -0.00454 -1.47725 D59 -3.10756 -0.00034 0.00212 -0.01805 -0.01589 -3.12345 D60 0.01972 0.00006 0.00149 -0.01086 -0.00936 0.01037 D61 -0.63498 -0.00036 0.00003 0.00803 0.00799 -0.62699 D62 0.99987 0.00010 -0.00067 0.02009 0.01934 1.01921 D63 -2.12741 -0.00030 -0.00003 0.01290 0.01281 -2.11460 D64 -2.73044 -0.00015 -0.00033 0.00912 0.00885 -2.72159 D65 -1.09559 0.00031 -0.00102 0.02118 0.02020 -1.07539 D66 2.06031 -0.00010 -0.00039 0.01399 0.01367 2.07398 D67 1.47271 -0.00012 -0.00143 0.00599 0.00454 1.47725 D68 3.10756 0.00034 -0.00212 0.01805 0.01589 3.12345 D69 -0.01972 -0.00006 -0.00149 0.01086 0.00936 -0.01037 D70 -1.73911 0.00027 -0.00116 0.00724 0.00610 -1.73301 D71 1.41338 0.00035 -0.00010 0.00392 0.00379 1.41717 D72 3.11762 -0.00011 -0.00207 0.01054 0.00852 3.12614 D73 -0.01308 -0.00004 -0.00101 0.00722 0.00621 -0.00687 D74 -0.03949 0.00032 -0.00278 0.01831 0.01558 -0.02391 D75 3.11300 0.00040 -0.00172 0.01498 0.01328 3.12627 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13127 -0.00006 -0.00084 0.00315 0.00219 3.13346 D78 -3.13127 0.00006 0.00084 -0.00315 -0.00219 -3.13346 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.41338 -0.00035 0.00010 -0.00392 -0.00379 -1.41717 D81 1.73910 -0.00027 0.00116 -0.00724 -0.00610 1.73301 D82 0.01308 0.00004 0.00101 -0.00722 -0.00621 0.00687 D83 -3.11762 0.00011 0.00207 -0.01054 -0.00852 -3.12614 D84 -3.11300 -0.00040 0.00172 -0.01498 -0.01328 -3.12627 D85 0.03949 -0.00032 0.00278 -0.01831 -0.01558 0.02391 Item Value Threshold Converged? Maximum Force 0.003685 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.047032 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-2.055446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390272 0.256972 -0.288137 2 6 0 -2.390271 -1.078817 -0.288137 3 6 0 -3.156878 -1.867311 0.727913 4 6 0 -3.916553 -1.077995 1.749887 5 6 0 -3.916555 0.256145 1.749887 6 6 0 -3.156882 1.045463 0.727914 7 1 0 -1.816416 0.855336 -0.999232 8 1 0 -1.816413 -1.677179 -0.999233 9 1 0 -4.462304 -1.676072 2.484206 10 1 0 -4.462307 0.854221 2.484206 11 8 0 -3.162846 -3.077501 0.725592 12 8 0 -3.162853 2.255654 0.725593 13 6 0 0.885133 -0.410919 0.540644 14 1 0 0.458303 -0.410919 -0.476842 15 1 0 1.985430 -0.410918 0.429788 16 6 0 0.409642 0.770604 1.360404 17 1 0 0.574026 1.782874 1.044046 18 6 0 -0.220267 0.325016 2.472745 19 1 0 -0.657641 0.914053 3.259948 20 6 0 0.409643 -1.592444 1.360403 21 1 0 0.574029 -2.604714 1.044044 22 6 0 -0.220266 -1.146858 2.472744 23 1 0 -0.657639 -1.735896 3.259946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335789 0.000000 3 C 2.476413 1.497254 0.000000 4 C 2.874928 2.546190 1.498184 0.000000 5 C 2.546190 2.874928 2.476006 1.334140 0.000000 6 C 1.497254 2.476413 2.912774 2.476006 1.498184 7 H 1.092249 2.139138 3.491801 3.963080 3.511022 8 H 2.139138 1.092249 2.194546 3.511022 3.963080 9 H 3.964323 3.512253 2.196650 1.093053 2.137880 10 H 3.512253 3.964323 3.492198 2.137880 1.093053 11 O 3.569766 2.370498 1.210208 2.369658 3.567977 12 O 2.370498 3.569766 4.122970 3.567977 2.369658 13 C 3.444014 3.444014 4.300465 4.996343 4.996343 14 H 2.931906 2.931906 4.079467 4.954057 4.954057 15 H 4.484224 4.484224 5.352877 6.084493 6.084494 16 C 3.289532 3.738656 4.480926 4.720697 4.374053 17 H 3.590286 4.330247 5.229095 5.371041 4.795250 18 C 3.512267 3.781816 4.058869 4.019141 3.766936 19 H 4.002833 4.422945 4.515902 4.107195 3.651527 20 C 3.738656 3.289531 3.632584 4.374052 4.720696 21 H 4.330246 3.590284 3.816198 4.795249 5.371040 22 C 3.781816 3.512267 3.491014 3.766936 4.019141 23 H 4.422944 4.002832 3.560148 3.651525 4.107194 6 7 8 9 10 6 C 0.000000 7 H 2.194546 0.000000 8 H 3.491801 2.532515 0.000000 9 H 3.492198 5.054018 4.374367 0.000000 10 H 2.196650 4.374367 5.054018 2.530293 0.000000 11 O 4.122970 4.500567 2.597847 2.597175 4.498862 12 O 1.210208 2.597847 4.500567 4.498862 2.597175 13 C 4.300465 3.357527 3.357526 5.828647 5.828647 14 H 4.079467 2.655304 2.655304 5.880543 5.880543 15 H 5.352877 4.254354 4.254354 6.884368 6.884368 16 C 3.632586 3.245057 4.063846 5.566418 5.000581 17 H 3.816200 3.278647 4.675591 6.277180 5.319878 18 C 3.491015 3.857921 4.314058 4.690348 4.274938 19 H 3.560150 4.414388 5.118384 4.667546 3.883406 20 C 4.480926 4.063846 3.245056 5.000580 5.566417 21 H 5.229094 4.675591 3.278645 5.319876 6.277179 22 C 4.058869 4.314058 3.857921 4.274937 4.690347 23 H 4.515901 5.118383 4.414387 3.883404 4.667545 11 12 13 14 15 11 O 0.000000 12 O 5.333155 0.000000 13 C 4.850876 4.850877 0.000000 14 H 4.655022 4.655023 1.103386 0.000000 15 H 5.805421 5.805422 1.105868 1.775977 0.000000 16 C 5.289004 3.920596 1.514627 2.184911 2.178336 17 H 6.139126 3.780105 2.272208 2.671932 2.679944 18 C 4.825810 3.929213 2.344466 3.114823 3.095218 19 H 5.350842 3.807747 3.395631 4.118795 4.092820 20 C 3.920594 5.289005 1.514627 2.184911 2.178336 21 H 3.780102 6.139126 2.272208 2.671932 2.679944 22 C 3.929211 4.825810 2.344466 3.114823 3.095218 23 H 3.807745 5.350842 3.395631 4.118795 4.092820 16 17 18 19 20 16 C 0.000000 17 H 1.073217 0.000000 18 C 1.353749 2.190304 0.000000 19 H 2.183560 2.679939 1.076080 0.000000 20 C 2.363047 3.394094 2.304505 3.321128 0.000000 21 H 3.394094 4.387588 3.354908 4.336929 1.073217 22 C 2.304505 3.354908 1.471874 2.249075 1.353749 23 H 3.321128 4.336929 2.249075 2.649949 2.183560 21 22 23 21 H 0.000000 22 C 2.190304 0.000000 23 H 2.679939 1.076080 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719870 -0.667894 -1.290390 2 6 0 0.719870 0.667894 -1.290391 3 6 0 1.372417 1.456387 -0.197582 4 6 0 2.017433 0.667070 0.900366 5 6 0 2.017433 -0.667069 0.900366 6 6 0 1.372418 -1.456387 -0.197582 7 1 0 0.226058 -1.266258 -2.059233 8 1 0 0.226057 1.266257 -2.059233 9 1 0 2.480798 1.265147 1.689264 10 1 0 2.480799 -1.265146 1.689264 11 8 0 1.378602 2.666578 -0.199246 12 8 0 1.378604 -2.666578 -0.199246 13 6 0 -2.625817 0.000000 -0.819721 14 1 0 -2.091734 -0.000001 -1.785234 15 1 0 -3.707739 0.000000 -1.048606 16 6 0 -2.241518 -1.181524 0.046541 17 1 0 -2.370822 -2.193794 -0.285701 18 6 0 -1.735258 -0.735937 1.220334 19 1 0 -1.385342 -1.324975 2.050118 20 6 0 -2.241517 1.181523 0.046541 21 1 0 -2.370821 2.193794 -0.285702 22 6 0 -1.735257 0.735937 1.220334 23 1 0 -1.385341 1.324974 2.050118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0139711 0.7542199 0.5593129 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.8821783825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.001884 0.000000 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.585918693707E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0001 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 0.000511300 -0.002645092 0.000434825 2 6 0.000511282 0.002645096 0.000434850 3 6 -0.000132284 -0.001491243 -0.000011556 4 6 -0.000196928 0.000989065 0.000056043 5 6 -0.000196902 -0.000989058 0.000056081 6 6 -0.000132351 0.001491226 -0.000011606 7 1 -0.000708943 0.000243581 -0.000640211 8 1 -0.000708949 -0.000243582 -0.000640222 9 1 0.000059411 -0.000169965 0.000002826 10 1 0.000059410 0.000169964 0.000002826 11 8 0.000089962 0.000491012 -0.000044447 12 8 0.000089988 -0.000491003 -0.000044428 13 6 0.000407587 -0.000000006 0.000170955 14 1 0.000422746 0.000000003 -0.000324539 15 1 0.000369644 -0.000000001 -0.000091432 16 6 -0.000950555 0.000234403 -0.000025313 17 1 0.000631371 -0.000127205 0.000090915 18 6 0.000131628 0.002410689 0.000341430 19 1 -0.000034935 -0.000789416 -0.000082016 20 6 -0.000950571 -0.000234387 -0.000025322 21 1 0.000631382 0.000127194 0.000090921 22 6 0.000131643 -0.002410689 0.000341433 23 1 -0.000034935 0.000789415 -0.000082013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645096 RMS 0.000765845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544706 RMS 0.000284610 Search for a local minimum. Step number 12 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 10 11 12 DE= -2.45D-04 DEPred=-2.06D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 3.5744D+00 3.7405D-01 Trust test= 1.19D+00 RLast= 1.25D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00340 0.00587 0.00941 0.00983 0.01616 Eigenvalues --- 0.01705 0.01773 0.01902 0.02054 0.02172 Eigenvalues --- 0.02280 0.02514 0.02790 0.03095 0.03206 Eigenvalues --- 0.03247 0.03374 0.04103 0.05047 0.05655 Eigenvalues --- 0.06892 0.07016 0.07602 0.07770 0.08008 Eigenvalues --- 0.08213 0.08222 0.09040 0.11576 0.12794 Eigenvalues --- 0.14215 0.14884 0.15734 0.15999 0.16000 Eigenvalues --- 0.16712 0.17470 0.22503 0.24945 0.25000 Eigenvalues --- 0.27036 0.28606 0.32214 0.32222 0.33213 Eigenvalues --- 0.33828 0.34165 0.34388 0.34644 0.35121 Eigenvalues --- 0.35177 0.35257 0.35262 0.35435 0.35465 Eigenvalues --- 0.35799 0.36744 0.39163 0.48296 0.68992 Eigenvalues --- 0.75218 0.88001 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.08933083D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39746 -0.28816 -0.12033 0.01104 Iteration 1 RMS(Cart)= 0.01560048 RMS(Int)= 0.00005337 Iteration 2 RMS(Cart)= 0.00005644 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52427 -0.00154 0.00311 -0.00766 -0.00450 2.51978 R2 2.82940 0.00040 0.00050 0.00146 0.00197 2.83137 R3 2.06405 0.00018 0.00100 0.00093 0.00193 2.06598 R4 6.21631 0.00047 0.04221 0.03392 0.07613 6.29245 R5 2.82940 0.00040 0.00050 0.00146 0.00197 2.83137 R6 2.06405 0.00018 0.00100 0.00093 0.00193 2.06598 R7 6.21631 0.00047 0.04221 0.03392 0.07613 6.29245 R8 2.83116 0.00033 0.00033 0.00174 0.00206 2.83322 R9 2.28696 -0.00049 -0.00097 -0.00116 -0.00213 2.28483 R10 2.52116 -0.00040 -0.00016 -0.00232 -0.00249 2.51867 R11 2.06557 0.00007 -0.00030 0.00038 0.00008 2.06565 R12 2.83116 0.00033 0.00033 0.00174 0.00206 2.83322 R13 2.06557 0.00007 -0.00030 0.00038 0.00008 2.06565 R14 2.28696 -0.00049 -0.00097 -0.00116 -0.00213 2.28483 R15 2.08510 0.00014 0.00229 0.00152 0.00380 2.08890 R16 2.08979 0.00038 -0.00341 0.00102 -0.00239 2.08740 R17 2.86223 0.00041 -0.00101 0.00181 0.00077 2.86300 R18 2.86223 0.00041 -0.00101 0.00181 0.00077 2.86300 R19 2.02809 -0.00005 -0.00079 -0.00079 -0.00158 2.02651 R20 2.55821 0.00005 0.00133 0.00114 0.00247 2.56068 R21 2.03350 -0.00048 0.00015 -0.00203 -0.00188 2.03161 R22 2.78144 0.00125 -0.00077 0.00497 0.00419 2.78563 R23 2.02809 -0.00005 -0.00079 -0.00079 -0.00158 2.02651 R24 2.55821 0.00005 0.00133 0.00114 0.00247 2.56068 R25 2.03350 -0.00048 0.00015 -0.00203 -0.00188 2.03161 A1 2.12542 0.00027 0.00004 0.00162 0.00164 2.12706 A2 2.15056 -0.00006 0.00022 0.00106 0.00125 2.15181 A3 1.72758 0.00017 -0.00143 0.00003 -0.00136 1.72622 A4 2.00678 -0.00021 -0.00007 -0.00245 -0.00259 2.00419 A5 1.58429 -0.00029 0.00129 -0.00196 -0.00069 1.58360 A6 1.36284 0.00035 0.00511 0.00917 0.01426 1.37710 A7 2.12542 0.00027 0.00004 0.00162 0.00164 2.12706 A8 2.15056 -0.00006 0.00022 0.00106 0.00125 2.15181 A9 1.72758 0.00017 -0.00143 0.00003 -0.00136 1.72622 A10 2.00678 -0.00021 -0.00007 -0.00245 -0.00259 2.00419 A11 1.58429 -0.00029 0.00129 -0.00196 -0.00069 1.58360 A12 1.36284 0.00035 0.00511 0.00917 0.01426 1.37710 A13 2.03206 -0.00032 -0.00074 -0.00205 -0.00282 2.02923 A14 2.12685 0.00006 0.00069 0.00032 0.00095 2.12781 A15 2.12427 0.00026 0.00019 0.00173 0.00187 2.12614 A16 2.12569 0.00005 0.00075 0.00045 0.00120 2.12689 A17 2.00773 -0.00019 -0.00106 -0.00245 -0.00351 2.00423 A18 2.14977 0.00014 0.00031 0.00200 0.00230 2.15207 A19 2.12569 0.00005 0.00075 0.00045 0.00120 2.12689 A20 2.14977 0.00014 0.00031 0.00200 0.00230 2.15207 A21 2.00773 -0.00019 -0.00106 -0.00245 -0.00351 2.00423 A22 2.03206 -0.00032 -0.00074 -0.00205 -0.00282 2.02923 A23 2.12685 0.00006 0.00069 0.00032 0.00095 2.12781 A24 2.12427 0.00026 0.00019 0.00173 0.00187 2.12614 A25 1.86758 -0.00015 -0.00003 -0.00504 -0.00502 1.86256 A26 1.95806 -0.00001 -0.00324 -0.00008 -0.00335 1.95471 A27 1.95806 -0.00001 -0.00324 -0.00008 -0.00335 1.95471 A28 1.94615 0.00009 0.00312 0.00268 0.00577 1.95193 A29 1.94615 0.00009 0.00312 0.00268 0.00577 1.95193 A30 1.78957 0.00002 0.00043 0.00029 0.00065 1.79022 A31 1.44463 0.00013 -0.00168 0.00706 0.00536 1.44999 A32 1.70108 0.00034 0.00604 0.00788 0.01397 1.71506 A33 1.53512 -0.00027 -0.00299 -0.00561 -0.00861 1.52651 A34 2.12722 -0.00017 0.00000 -0.00381 -0.00391 2.12331 A35 1.91137 0.00011 0.00011 0.00031 0.00041 1.91178 A36 2.24457 0.00006 -0.00008 0.00358 0.00352 2.24809 A37 2.22691 0.00070 -0.00174 0.00507 0.00335 2.23026 A38 1.90620 -0.00012 -0.00019 -0.00049 -0.00072 1.90548 A39 2.15004 -0.00058 0.00192 -0.00459 -0.00265 2.14739 A40 1.44463 0.00013 -0.00168 0.00706 0.00536 1.44999 A41 1.70108 0.00034 0.00604 0.00788 0.01397 1.71506 A42 1.53513 -0.00027 -0.00299 -0.00561 -0.00861 1.52651 A43 2.12722 -0.00017 0.00000 -0.00381 -0.00391 2.12331 A44 1.91137 0.00011 0.00011 0.00031 0.00041 1.91178 A45 2.24457 0.00006 -0.00008 0.00358 0.00352 2.24809 A46 1.90620 -0.00012 -0.00019 -0.00049 -0.00072 1.90548 A47 2.15004 -0.00058 0.00192 -0.00459 -0.00265 2.14739 A48 2.22691 0.00070 -0.00174 0.00507 0.00335 2.23026 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.10897 -0.00034 -0.00585 -0.00910 -0.01498 -3.12395 D3 -1.68504 0.00018 -0.00064 0.00196 0.00132 -1.68372 D4 3.10897 0.00034 0.00585 0.00910 0.01498 3.12395 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.42393 0.00052 0.00521 0.01106 0.01630 1.44023 D7 1.68504 -0.00018 0.00064 -0.00196 -0.00132 1.68372 D8 -1.42393 -0.00052 -0.00521 -0.01106 -0.01630 -1.44023 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00678 0.00005 0.00099 -0.00489 -0.00390 0.00289 D11 -3.13560 0.00006 -0.00213 -0.00175 -0.00387 -3.13947 D12 -3.10470 -0.00026 -0.00442 -0.01335 -0.01775 -3.12245 D13 0.03610 -0.00026 -0.00754 -0.01020 -0.01772 0.01838 D14 -1.75726 0.00000 0.00185 -0.00390 -0.00207 -1.75933 D15 1.38354 0.00001 -0.00126 -0.00076 -0.00204 1.38150 D16 0.68243 -0.00002 -0.00004 -0.00081 -0.00085 0.68159 D17 2.80045 -0.00021 -0.00058 -0.00467 -0.00520 2.79525 D18 -1.23681 -0.00017 -0.00070 -0.00137 -0.00206 -1.23887 D19 2.81815 0.00022 0.00009 0.00046 0.00053 2.81868 D20 -1.34702 0.00003 -0.00045 -0.00339 -0.00382 -1.35084 D21 0.89890 0.00007 -0.00057 -0.00009 -0.00068 0.89822 D22 -1.45108 0.00004 -0.00075 -0.00239 -0.00314 -1.45422 D23 0.66694 -0.00015 -0.00129 -0.00624 -0.00749 0.65945 D24 2.91286 -0.00010 -0.00141 -0.00294 -0.00435 2.90851 D25 -0.00678 -0.00005 -0.00099 0.00489 0.00390 -0.00289 D26 3.13560 -0.00006 0.00213 0.00174 0.00387 3.13947 D27 3.10470 0.00026 0.00442 0.01335 0.01775 3.12245 D28 -0.03610 0.00026 0.00754 0.01020 0.01772 -0.01838 D29 1.75726 0.00000 -0.00186 0.00390 0.00207 1.75933 D30 -1.38354 -0.00001 0.00126 0.00076 0.00204 -1.38150 D31 -0.68244 0.00002 0.00004 0.00081 0.00085 -0.68159 D32 -2.80045 0.00021 0.00058 0.00467 0.00520 -2.79525 D33 1.23681 0.00017 0.00070 0.00137 0.00206 1.23887 D34 -2.81815 -0.00022 -0.00009 -0.00046 -0.00053 -2.81868 D35 1.34702 -0.00003 0.00045 0.00339 0.00382 1.35084 D36 -0.89890 -0.00007 0.00057 0.00009 0.00068 -0.89822 D37 1.45108 -0.00004 0.00075 0.00239 0.00314 1.45422 D38 -0.66694 0.00015 0.00129 0.00624 0.00749 -0.65945 D39 -2.91286 0.00010 0.00141 0.00294 0.00435 -2.90851 D40 0.00679 0.00005 0.00099 -0.00489 -0.00390 0.00289 D41 -3.13473 0.00005 0.00047 -0.00179 -0.00132 -3.13605 D42 -3.13559 0.00006 -0.00212 -0.00176 -0.00387 -3.13946 D43 0.00608 0.00005 -0.00264 0.00135 -0.00129 0.00478 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.14151 -0.00001 -0.00056 0.00336 0.00280 -3.13871 D46 3.14151 0.00001 0.00056 -0.00336 -0.00280 3.13871 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00679 -0.00005 -0.00099 0.00489 0.00390 -0.00289 D49 3.13559 -0.00006 0.00212 0.00176 0.00387 3.13947 D50 3.13473 -0.00005 -0.00047 0.00179 0.00132 3.13605 D51 -0.00608 -0.00005 0.00264 -0.00134 0.00130 -0.00478 D52 0.62699 0.00042 -0.00964 0.00885 -0.00078 0.62621 D53 -1.01922 -0.00008 -0.01573 -0.00510 -0.02079 -1.04001 D54 2.11460 0.00017 -0.01347 0.00537 -0.00811 2.10649 D55 2.72159 0.00028 -0.00970 0.00421 -0.00551 2.71609 D56 1.07539 -0.00022 -0.01580 -0.00973 -0.02552 1.04987 D57 -2.07398 0.00002 -0.01354 0.00073 -0.01284 -2.08682 D58 -1.47725 0.00044 -0.00436 0.00881 0.00447 -1.47278 D59 -3.12345 -0.00006 -0.01046 -0.00514 -0.01555 -3.13899 D60 0.01037 0.00018 -0.00820 0.00533 -0.00286 0.00750 D61 -0.62699 -0.00042 0.00964 -0.00885 0.00078 -0.62621 D62 1.01921 0.00008 0.01573 0.00510 0.02079 1.04001 D63 -2.11460 -0.00017 0.01347 -0.00537 0.00811 -2.10649 D64 -2.72159 -0.00028 0.00970 -0.00421 0.00551 -2.71609 D65 -1.07539 0.00022 0.01580 0.00973 0.02552 -1.04987 D66 2.07398 -0.00002 0.01354 -0.00073 0.01284 2.08682 D67 1.47725 -0.00044 0.00436 -0.00881 -0.00447 1.47278 D68 3.12345 0.00006 0.01046 0.00514 0.01555 3.13899 D69 -0.01037 -0.00018 0.00820 -0.00533 0.00286 -0.00750 D70 -1.73301 -0.00004 0.00213 0.00049 0.00258 -1.73043 D71 1.41717 -0.00008 0.00256 0.00192 0.00443 1.42160 D72 3.12614 -0.00008 0.00501 -0.00496 0.00005 3.12619 D73 -0.00687 -0.00012 0.00544 -0.00353 0.00190 -0.00497 D74 -0.02391 0.00018 0.00746 0.00636 0.01386 -0.01005 D75 3.12627 0.00014 0.00789 0.00780 0.01571 -3.14120 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13346 0.00005 -0.00041 -0.00130 -0.00171 3.13175 D78 -3.13346 -0.00005 0.00041 0.00130 0.00171 -3.13175 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.41717 0.00008 -0.00256 -0.00192 -0.00443 -1.42160 D81 1.73301 0.00004 -0.00213 -0.00049 -0.00258 1.73043 D82 0.00687 0.00012 -0.00544 0.00353 -0.00190 0.00497 D83 -3.12614 0.00008 -0.00501 0.00496 -0.00005 -3.12619 D84 -3.12627 -0.00014 -0.00789 -0.00780 -0.01571 3.14120 D85 0.02391 -0.00018 -0.00746 -0.00636 -0.01386 0.01005 Item Value Threshold Converged? Maximum Force 0.001545 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.067269 0.001800 NO RMS Displacement 0.015610 0.001200 NO Predicted change in Energy=-1.052449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.410115 0.255782 -0.293800 2 6 0 -2.410114 -1.077627 -0.293800 3 6 0 -3.172083 -1.868757 0.725224 4 6 0 -3.931523 -1.077335 1.747346 5 6 0 -3.931525 0.255485 1.747346 6 6 0 -3.172086 1.046909 0.725225 7 1 0 -1.850020 0.855850 -1.015918 8 1 0 -1.850017 -1.677693 -1.015919 9 1 0 -4.474258 -1.677543 2.482224 10 1 0 -4.474261 0.855691 2.482225 11 8 0 -3.174370 -3.077837 0.724639 12 8 0 -3.174376 2.255989 0.724641 13 6 0 0.908355 -0.410919 0.549024 14 1 0 0.478771 -0.410919 -0.469486 15 1 0 2.006597 -0.410918 0.430646 16 6 0 0.429687 0.771227 1.366786 17 1 0 0.609622 1.781285 1.054686 18 6 0 -0.208568 0.326125 2.476150 19 1 0 -0.650312 0.912233 3.261737 20 6 0 0.429689 -1.593067 1.366784 21 1 0 0.609626 -2.603125 1.054684 22 6 0 -0.208567 -1.147967 2.476150 23 1 0 -0.650309 -1.734076 3.261736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333410 0.000000 3 C 2.476423 1.498297 0.000000 4 C 2.873702 2.545774 1.499277 0.000000 5 C 2.545774 2.873702 2.476669 1.332821 0.000000 6 C 1.498297 2.476423 2.915666 2.476669 1.499277 7 H 1.093271 2.138573 3.493266 3.963015 3.511229 8 H 2.138573 1.093271 2.194525 3.511229 3.963015 9 H 3.962921 3.510969 2.195284 1.093095 2.138037 10 H 3.510969 3.962921 3.493614 2.138037 1.093095 11 O 3.568518 2.371106 1.209082 2.370910 3.567948 12 O 2.371106 3.568518 4.124747 3.567948 2.370910 13 C 3.488136 3.488136 4.336624 5.030359 5.030359 14 H 2.970020 2.970020 4.108693 4.980878 4.980878 15 H 4.525114 4.525114 5.388023 6.118748 6.118748 16 C 3.329820 3.773629 4.511525 4.752069 4.408059 17 H 3.642031 4.371568 5.266179 5.410498 4.840440 18 C 3.538980 3.806567 4.082361 4.044904 3.794278 19 H 4.021154 4.438276 4.530688 4.125302 3.673017 20 C 3.773628 3.329819 3.668836 4.408058 4.752068 21 H 4.371566 3.642029 3.866414 4.840438 5.410497 22 C 3.806567 3.538980 3.516774 3.794278 4.044904 23 H 4.438276 4.021153 3.579297 3.673016 4.125301 6 7 8 9 10 6 C 0.000000 7 H 2.194525 0.000000 8 H 3.493266 2.533543 0.000000 9 H 3.493614 5.053880 4.373059 0.000000 10 H 2.195284 4.373059 5.053880 2.533234 0.000000 11 O 4.124747 4.500814 2.596893 2.596081 4.500163 12 O 1.209082 2.596893 4.500814 4.500163 2.596081 13 C 4.336625 3.415023 3.415023 5.857826 5.857826 14 H 4.108693 2.706762 2.706762 5.903340 5.903340 15 H 5.388023 4.309378 4.309378 6.914824 6.914824 16 C 3.668838 3.298712 4.107498 5.593689 5.029915 17 H 3.866416 3.345695 4.722474 6.312463 5.361013 18 C 3.516775 3.894806 4.347895 4.712837 4.298443 19 H 3.579299 4.443063 5.142504 4.683711 3.903002 20 C 4.511525 4.107497 3.298711 5.029914 5.593688 21 H 5.266178 4.722473 3.345693 5.361012 6.312462 22 C 4.082360 4.347895 3.894805 4.298443 4.712837 23 H 4.530687 5.142504 4.443063 3.903001 4.683710 11 12 13 14 15 11 O 0.000000 12 O 5.333826 0.000000 13 C 4.879748 4.879748 0.000000 14 H 4.678015 4.678015 1.105398 0.000000 15 H 5.834493 5.834493 1.104603 1.773271 0.000000 16 C 5.311956 3.950460 1.515034 2.184439 2.181850 17 H 6.167544 3.827913 2.269515 2.673197 2.673335 18 C 4.842596 3.948186 2.346182 3.113269 3.103913 19 H 5.359888 3.822753 3.396908 4.116744 4.101825 20 C 3.950460 5.311955 1.515034 2.184439 2.181850 21 H 3.827911 6.167543 2.269515 2.673197 2.673335 22 C 3.948186 4.842595 2.346182 3.113269 3.103913 23 H 3.822752 5.359887 3.396908 4.116744 4.101825 16 17 18 19 20 16 C 0.000000 17 H 1.072381 0.000000 18 C 1.355055 2.192598 0.000000 19 H 2.185662 2.685844 1.075084 0.000000 20 C 2.364294 3.393528 2.306808 3.321712 0.000000 21 H 3.393528 4.384410 3.357158 4.337772 1.072381 22 C 2.306808 3.357158 1.474093 2.248713 1.355055 23 H 3.321712 4.337772 2.248713 2.646309 2.185662 21 22 23 21 H 0.000000 22 C 2.192598 0.000000 23 H 2.685844 1.075084 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742020 -0.666705 -1.291902 2 6 0 0.742020 0.666705 -1.291902 3 6 0 1.386028 1.457833 -0.194513 4 6 0 2.027178 0.666410 0.905672 5 6 0 2.027178 -0.666411 0.905672 6 6 0 1.386028 -1.457833 -0.194513 7 1 0 0.265641 -1.266771 -2.071790 8 1 0 0.265641 1.266771 -2.071790 9 1 0 2.484887 1.266616 1.696312 10 1 0 2.484886 -1.266617 1.696312 11 8 0 1.388368 2.666913 -0.194840 12 8 0 1.388367 -2.666913 -0.194840 13 6 0 -2.649557 0.000000 -0.823073 14 1 0 -2.109449 0.000000 -1.787536 15 1 0 -3.727841 0.000001 -1.062763 16 6 0 -2.264731 -1.182147 0.042816 17 1 0 -2.408870 -2.192205 -0.287346 18 6 0 -1.753710 -0.737046 1.216238 19 1 0 -1.402004 -1.323155 2.046048 20 6 0 -2.264730 1.182147 0.042816 21 1 0 -2.408868 2.192205 -0.287346 22 6 0 -1.753709 0.737046 1.216238 23 1 0 -1.402003 1.323155 2.046048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0131872 0.7431027 0.5532154 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.9713934049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001628 0.000000 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.573536821156E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0001 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 0.000025620 0.000743431 -0.000153405 2 6 0.000025658 -0.000743441 -0.000153381 3 6 0.000252562 0.000788733 0.000173840 4 6 0.000099423 -0.001060566 -0.000136154 5 6 0.000099349 0.001060553 -0.000136208 6 6 0.000252681 -0.000788687 0.000173945 7 1 -0.000450494 -0.000078086 -0.000088516 8 1 -0.000450496 0.000078083 -0.000088510 9 1 -0.000098763 0.000017026 0.000090004 10 1 -0.000098764 -0.000017026 0.000090003 11 8 -0.000013009 -0.000779173 -0.000020051 12 8 -0.000013049 0.000779153 -0.000020082 13 6 -0.001200223 0.000000004 -0.000520150 14 1 0.000458279 0.000000002 0.000337276 15 1 0.000665013 -0.000000001 0.000373593 16 6 -0.000732161 -0.001129512 0.001670104 17 1 0.000029619 0.000300489 0.000040242 18 6 0.001045118 0.001138410 -0.001673865 19 1 -0.000119465 -0.000404235 0.000002416 20 6 -0.000732153 0.001129486 0.001670107 21 1 0.000029617 -0.000300471 0.000040248 22 6 0.001045102 -0.001138413 -0.001673868 23 1 -0.000119463 0.000404242 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.001673868 RMS 0.000651839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001999645 RMS 0.000300828 Search for a local minimum. Step number 13 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 11 12 13 DE= -1.24D-04 DEPred=-1.05D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 3.5744D+00 4.2273D-01 Trust test= 1.18D+00 RLast= 1.41D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00303 0.00581 0.00935 0.00983 0.01554 Eigenvalues --- 0.01707 0.01731 0.01820 0.02054 0.02175 Eigenvalues --- 0.02260 0.02289 0.02792 0.03126 0.03206 Eigenvalues --- 0.03230 0.03374 0.04109 0.05062 0.05666 Eigenvalues --- 0.06910 0.07018 0.07634 0.07680 0.08010 Eigenvalues --- 0.08199 0.08207 0.09111 0.11579 0.12792 Eigenvalues --- 0.13697 0.14777 0.15902 0.15998 0.16000 Eigenvalues --- 0.16695 0.17459 0.22502 0.24956 0.25000 Eigenvalues --- 0.27159 0.28632 0.32218 0.32284 0.33545 Eigenvalues --- 0.34121 0.34166 0.34476 0.35121 0.35123 Eigenvalues --- 0.35229 0.35257 0.35258 0.35435 0.35465 Eigenvalues --- 0.36030 0.36976 0.39169 0.48404 0.72406 Eigenvalues --- 0.78753 0.92229 0.94173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.29235660D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17925 -0.02034 -0.13303 -0.06879 0.04291 Iteration 1 RMS(Cart)= 0.00900588 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00002170 RMS(Int)= 0.00001626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51978 0.00069 0.00070 0.00037 0.00109 2.52087 R2 2.83137 -0.00001 0.00081 -0.00045 0.00037 2.83174 R3 2.06598 -0.00022 0.00093 -0.00081 0.00012 2.06610 R4 6.29245 0.00022 0.01963 0.02662 0.04625 6.33870 R5 2.83137 -0.00002 0.00081 -0.00045 0.00037 2.83174 R6 2.06598 -0.00022 0.00093 -0.00081 0.00012 2.06610 R7 6.29245 0.00022 0.01963 0.02662 0.04625 6.33870 R8 2.83322 -0.00007 0.00059 -0.00044 0.00015 2.83337 R9 2.28483 0.00078 -0.00098 0.00085 -0.00013 2.28471 R10 2.51867 0.00097 -0.00049 0.00085 0.00035 2.51902 R11 2.06565 0.00010 -0.00014 0.00016 0.00002 2.06567 R12 2.83322 -0.00007 0.00059 -0.00044 0.00015 2.83337 R13 2.06565 0.00010 -0.00014 0.00016 0.00002 2.06567 R14 2.28483 0.00078 -0.00098 0.00085 -0.00013 2.28471 R15 2.08890 -0.00049 0.00116 -0.00089 0.00027 2.08917 R16 2.08740 0.00062 -0.00144 0.00170 0.00025 2.08765 R17 2.86300 -0.00022 -0.00048 0.00052 0.00002 2.86301 R18 2.86300 -0.00022 -0.00048 0.00052 0.00002 2.86301 R19 2.02651 0.00028 -0.00065 0.00101 0.00035 2.02686 R20 2.56068 -0.00200 0.00073 -0.00261 -0.00188 2.55880 R21 2.03161 -0.00017 -0.00053 -0.00022 -0.00075 2.03086 R22 2.78563 0.00014 0.00121 0.00125 0.00248 2.78811 R23 2.02651 0.00028 -0.00065 0.00101 0.00035 2.02686 R24 2.56068 -0.00200 0.00073 -0.00261 -0.00188 2.55880 R25 2.03161 -0.00017 -0.00053 -0.00022 -0.00075 2.03087 A1 2.12706 0.00002 0.00046 0.00010 0.00055 2.12762 A2 2.15181 0.00004 0.00063 0.00036 0.00096 2.15277 A3 1.72622 -0.00010 -0.00056 -0.00067 -0.00122 1.72500 A4 2.00419 -0.00006 -0.00094 -0.00045 -0.00143 2.00276 A5 1.58360 -0.00020 0.00063 -0.00321 -0.00258 1.58102 A6 1.37710 0.00031 0.00471 0.00491 0.00962 1.38672 A7 2.12706 0.00002 0.00046 0.00010 0.00055 2.12762 A8 2.15181 0.00004 0.00063 0.00036 0.00096 2.15277 A9 1.72622 -0.00010 -0.00056 -0.00067 -0.00122 1.72500 A10 2.00419 -0.00006 -0.00094 -0.00045 -0.00143 2.00276 A11 1.58360 -0.00020 0.00063 -0.00321 -0.00258 1.58102 A12 1.37710 0.00031 0.00471 0.00491 0.00962 1.38672 A13 2.02923 0.00000 -0.00119 -0.00010 -0.00131 2.02793 A14 2.12781 -0.00001 0.00060 -0.00005 0.00051 2.12832 A15 2.12614 0.00001 0.00066 0.00016 0.00079 2.12694 A16 2.12689 -0.00002 0.00076 0.00000 0.00076 2.12764 A17 2.00423 0.00010 -0.00127 0.00063 -0.00064 2.00359 A18 2.15207 -0.00008 0.00051 -0.00063 -0.00011 2.15196 A19 2.12689 -0.00002 0.00076 0.00000 0.00076 2.12764 A20 2.15207 -0.00008 0.00051 -0.00063 -0.00011 2.15196 A21 2.00423 0.00010 -0.00127 0.00063 -0.00064 2.00359 A22 2.02923 0.00000 -0.00119 -0.00010 -0.00131 2.02793 A23 2.12781 -0.00001 0.00060 -0.00005 0.00051 2.12832 A24 2.12614 0.00001 0.00066 0.00016 0.00079 2.12694 A25 1.86256 0.00002 -0.00101 0.00060 -0.00046 1.86210 A26 1.95471 0.00008 -0.00050 0.00173 0.00127 1.95598 A27 1.95471 0.00008 -0.00050 0.00173 0.00127 1.95598 A28 1.95193 -0.00005 0.00083 -0.00191 -0.00105 1.95087 A29 1.95193 -0.00005 0.00083 -0.00191 -0.00105 1.95087 A30 1.79022 -0.00010 0.00032 -0.00029 0.00006 1.79028 A31 1.44999 0.00026 0.00078 0.00218 0.00296 1.45295 A32 1.71506 0.00006 0.00405 0.00214 0.00622 1.72128 A33 1.52651 -0.00029 -0.00193 -0.00389 -0.00582 1.52069 A34 2.12331 0.00006 -0.00111 0.00042 -0.00075 2.12256 A35 1.91178 -0.00008 0.00021 0.00000 0.00021 1.91199 A36 2.24809 0.00003 0.00092 -0.00042 0.00051 2.24860 A37 2.23026 0.00031 0.00105 0.00275 0.00380 2.23406 A38 1.90548 0.00014 -0.00039 0.00015 -0.00023 1.90525 A39 2.14739 -0.00045 -0.00067 -0.00289 -0.00355 2.14384 A40 1.44999 0.00026 0.00078 0.00218 0.00296 1.45295 A41 1.71506 0.00006 0.00405 0.00214 0.00622 1.72127 A42 1.52651 -0.00029 -0.00193 -0.00389 -0.00582 1.52069 A43 2.12331 0.00006 -0.00111 0.00042 -0.00075 2.12256 A44 1.91178 -0.00008 0.00021 0.00000 0.00021 1.91199 A45 2.24809 0.00003 0.00092 -0.00042 0.00051 2.24860 A46 1.90548 0.00014 -0.00039 0.00015 -0.00023 1.90525 A47 2.14739 -0.00045 -0.00067 -0.00289 -0.00355 2.14384 A48 2.23026 0.00031 0.00105 0.00275 0.00380 2.23406 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.12395 -0.00001 -0.00584 -0.00122 -0.00707 -3.13102 D3 -1.68372 0.00030 -0.00051 0.00426 0.00375 -1.67997 D4 3.12395 0.00001 0.00584 0.00122 0.00708 3.13102 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.44023 0.00031 0.00533 0.00548 0.01082 1.45105 D7 1.68372 -0.00030 0.00051 -0.00426 -0.00375 1.67997 D8 -1.44023 -0.00031 -0.00533 -0.00548 -0.01082 -1.45105 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00289 -0.00007 -0.00033 -0.00115 -0.00148 0.00141 D11 -3.13947 -0.00004 -0.00062 -0.00219 -0.00281 3.14091 D12 -3.12245 -0.00008 -0.00574 -0.00228 -0.00801 -3.13046 D13 0.01838 -0.00005 -0.00602 -0.00333 -0.00934 0.00904 D14 -1.75933 0.00017 -0.00013 0.00168 0.00153 -1.75780 D15 1.38150 0.00020 -0.00042 0.00063 0.00020 1.38170 D16 0.68159 0.00003 -0.00025 -0.00007 -0.00032 0.68126 D17 2.79525 0.00011 -0.00157 0.00045 -0.00110 2.79415 D18 -1.23887 0.00009 -0.00069 -0.00043 -0.00110 -1.23997 D19 2.81868 0.00000 0.00029 -0.00066 -0.00039 2.81829 D20 -1.35084 0.00008 -0.00104 -0.00014 -0.00117 -1.35201 D21 0.89822 0.00006 -0.00015 -0.00103 -0.00117 0.89705 D22 -1.45422 -0.00005 -0.00123 -0.00082 -0.00207 -1.45629 D23 0.65945 0.00003 -0.00256 -0.00031 -0.00284 0.65661 D24 2.90851 0.00002 -0.00167 -0.00119 -0.00285 2.90566 D25 -0.00289 0.00007 0.00033 0.00115 0.00148 -0.00141 D26 3.13947 0.00004 0.00062 0.00220 0.00281 -3.14091 D27 3.12245 0.00008 0.00574 0.00228 0.00800 3.13046 D28 -0.01838 0.00005 0.00602 0.00333 0.00934 -0.00904 D29 1.75933 -0.00017 0.00013 -0.00168 -0.00154 1.75780 D30 -1.38150 -0.00020 0.00042 -0.00063 -0.00020 -1.38170 D31 -0.68159 -0.00003 0.00025 0.00007 0.00032 -0.68126 D32 -2.79525 -0.00011 0.00157 -0.00045 0.00110 -2.79415 D33 1.23887 -0.00009 0.00069 0.00043 0.00110 1.23997 D34 -2.81868 0.00000 -0.00029 0.00066 0.00039 -2.81829 D35 1.35084 -0.00008 0.00104 0.00014 0.00117 1.35201 D36 -0.89822 -0.00006 0.00015 0.00103 0.00117 -0.89705 D37 1.45422 0.00005 0.00123 0.00082 0.00207 1.45629 D38 -0.65945 -0.00003 0.00256 0.00031 0.00284 -0.65661 D39 -2.90851 -0.00002 0.00167 0.00119 0.00285 -2.90567 D40 0.00289 -0.00007 -0.00033 -0.00115 -0.00147 0.00141 D41 -3.13605 -0.00005 -0.00001 -0.00195 -0.00196 -3.13801 D42 -3.13946 -0.00004 -0.00061 -0.00219 -0.00281 3.14091 D43 0.00478 -0.00002 -0.00029 -0.00300 -0.00329 0.00149 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13871 0.00002 0.00034 -0.00087 -0.00052 -3.13923 D46 3.13871 -0.00002 -0.00034 0.00087 0.00052 3.13923 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00289 0.00007 0.00033 0.00115 0.00148 -0.00141 D49 3.13947 0.00004 0.00061 0.00219 0.00281 -3.14091 D50 3.13605 0.00005 0.00001 0.00195 0.00196 3.13801 D51 -0.00478 0.00002 0.00029 0.00299 0.00329 -0.00149 D52 0.62621 0.00024 -0.00046 0.00437 0.00390 0.63011 D53 -1.04001 0.00002 -0.00580 0.00055 -0.00526 -1.04527 D54 2.10649 0.00004 -0.00227 0.00101 -0.00129 2.10520 D55 2.71609 0.00030 -0.00157 0.00501 0.00345 2.71954 D56 1.04987 0.00008 -0.00691 0.00119 -0.00570 1.04416 D57 -2.08682 0.00010 -0.00339 0.00164 -0.00174 -2.08856 D58 -1.47278 0.00016 0.00008 0.00164 0.00173 -1.47105 D59 -3.13899 -0.00006 -0.00526 -0.00218 -0.00743 3.13676 D60 0.00750 -0.00004 -0.00174 -0.00172 -0.00346 0.00404 D61 -0.62621 -0.00024 0.00046 -0.00437 -0.00390 -0.63011 D62 1.04001 -0.00002 0.00580 -0.00055 0.00526 1.04527 D63 -2.10649 -0.00004 0.00227 -0.00101 0.00129 -2.10520 D64 -2.71609 -0.00030 0.00157 -0.00501 -0.00345 -2.71954 D65 -1.04987 -0.00008 0.00691 -0.00119 0.00571 -1.04416 D66 2.08682 -0.00010 0.00339 -0.00164 0.00174 2.08856 D67 1.47278 -0.00016 -0.00008 -0.00164 -0.00173 1.47105 D68 3.13899 0.00006 0.00526 0.00218 0.00743 -3.13676 D69 -0.00750 0.00004 0.00174 0.00172 0.00346 -0.00404 D70 -1.73043 0.00017 0.00178 0.00377 0.00553 -1.72490 D71 1.42160 0.00021 0.00127 0.00205 0.00330 1.42490 D72 3.12619 -0.00001 0.00167 0.00287 0.00453 3.13071 D73 -0.00497 0.00003 0.00116 0.00114 0.00229 -0.00267 D74 -0.01005 0.00002 0.00550 0.00336 0.00887 -0.00118 D75 -3.14120 0.00005 0.00499 0.00164 0.00663 -3.13457 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13175 -0.00003 0.00045 0.00167 0.00215 3.13390 D78 -3.13175 0.00003 -0.00045 -0.00167 -0.00215 -3.13390 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.42160 -0.00021 -0.00127 -0.00205 -0.00330 -1.42490 D81 1.73043 -0.00017 -0.00178 -0.00377 -0.00553 1.72490 D82 0.00497 -0.00003 -0.00116 -0.00114 -0.00229 0.00267 D83 -3.12619 0.00001 -0.00167 -0.00287 -0.00453 -3.13071 D84 3.14120 -0.00005 -0.00499 -0.00164 -0.00664 3.13457 D85 0.01005 -0.00002 -0.00550 -0.00336 -0.00887 0.00118 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.041187 0.001800 NO RMS Displacement 0.009007 0.001200 NO Predicted change in Energy=-3.699676D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.422861 0.256071 -0.299079 2 6 0 -2.422859 -1.077915 -0.299079 3 6 0 -3.179600 -1.869854 0.723496 4 6 0 -3.935239 -1.077428 1.747772 5 6 0 -3.935241 0.255578 1.747773 6 6 0 -3.179603 1.048007 0.723497 7 1 0 -1.871815 0.857048 -1.027469 8 1 0 -1.871812 -1.678891 -1.027470 9 1 0 -4.475901 -1.677537 2.484275 10 1 0 -4.475904 0.855685 2.484276 11 8 0 -3.179542 -3.078868 0.724597 12 8 0 -3.179549 2.257021 0.724599 13 6 0 0.920695 -0.410919 0.553794 14 1 0 0.495547 -0.410919 -0.466729 15 1 0 2.019528 -0.410919 0.439732 16 6 0 0.440387 0.771262 1.370558 17 1 0 0.627230 1.781209 1.061536 18 6 0 -0.203516 0.326781 2.475685 19 1 0 -0.652104 0.909466 3.259394 20 6 0 0.440389 -1.593102 1.370557 21 1 0 0.627233 -2.603048 1.061534 22 6 0 -0.203515 -1.148622 2.475685 23 1 0 -0.652102 -1.731309 3.259393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333986 0.000000 3 C 2.477472 1.498494 0.000000 4 C 2.873170 2.544974 1.499357 0.000000 5 C 2.544974 2.873170 2.477418 1.333006 0.000000 6 C 1.498494 2.477472 2.917861 2.477418 1.499357 7 H 1.093333 2.139692 3.494592 3.962560 3.510193 8 H 2.139692 1.093333 2.193777 3.510193 3.962560 9 H 3.962432 3.510212 2.194932 1.093107 2.138150 10 H 3.510212 3.962432 3.494183 2.138150 1.093107 11 O 3.569635 2.371560 1.209015 2.371440 3.568823 12 O 2.371560 3.569635 4.126875 3.568823 2.371440 13 C 3.514489 3.514489 4.355422 5.044790 5.044791 14 H 2.998348 2.998347 4.129386 4.998011 4.998011 15 H 4.552531 4.552530 5.407397 6.133062 6.133063 16 C 3.354296 3.795435 4.527526 4.765087 4.422029 17 H 3.671563 4.396466 5.285498 5.427601 4.859487 18 C 3.553844 3.820729 4.092975 4.053075 3.802722 19 H 4.028056 4.443871 4.532509 4.124528 3.673086 20 C 3.795434 3.354295 3.687763 4.422028 4.765086 21 H 4.396465 3.671561 3.891506 4.859485 5.427600 22 C 3.820729 3.553843 3.528090 3.802721 4.053074 23 H 4.443871 4.028055 3.583045 3.673084 4.124526 6 7 8 9 10 6 C 0.000000 7 H 2.193777 0.000000 8 H 3.494592 2.535938 0.000000 9 H 3.494183 5.053487 4.371914 0.000000 10 H 2.194932 4.371914 5.053487 2.533223 0.000000 11 O 4.126875 4.502368 2.596119 2.596293 4.500859 12 O 1.209015 2.596119 4.502368 4.500859 2.596293 13 C 4.355423 3.450542 3.450542 5.869780 5.869780 14 H 4.129387 2.743460 2.743459 5.918449 5.918449 15 H 5.407398 4.347754 4.347753 6.926404 6.926405 16 C 3.687764 3.332292 4.135221 5.604183 5.041568 17 H 3.891508 3.385741 4.751994 6.326852 5.377989 18 C 3.528091 3.916183 4.367840 4.719177 4.305010 19 H 3.583046 4.457313 5.154074 4.681327 3.901941 20 C 4.527525 4.135221 3.332291 5.041567 5.604182 21 H 5.285497 4.751993 3.385739 5.377986 6.326851 22 C 4.092974 4.367839 3.916183 4.305009 4.719176 23 H 4.532508 5.154074 4.457312 3.901940 4.681325 11 12 13 14 15 11 O 0.000000 12 O 5.335889 0.000000 13 C 4.894800 4.894801 0.000000 14 H 4.695050 4.695051 1.105540 0.000000 15 H 5.850593 5.850594 1.104737 1.773186 0.000000 16 C 5.323970 3.965940 1.515042 2.185457 2.181209 17 H 6.182669 3.851168 2.269218 2.675511 2.670310 18 C 4.849895 3.955869 2.345574 3.112988 3.103422 19 H 5.359100 3.824797 3.396672 4.116372 4.102624 20 C 3.965938 5.323970 1.515042 2.185457 2.181209 21 H 3.851165 6.182669 2.269218 2.675511 2.670310 22 C 3.955868 4.849895 2.345574 3.112988 3.103422 23 H 3.824795 5.359099 3.396672 4.116372 4.102624 16 17 18 19 20 16 C 0.000000 17 H 1.072566 0.000000 18 C 1.354061 2.192104 0.000000 19 H 2.186398 2.688347 1.074687 0.000000 20 C 2.364364 3.393579 2.306918 3.320255 0.000000 21 H 3.393579 4.384258 3.357658 4.336479 1.072566 22 C 2.306918 3.357658 1.475403 2.247479 1.354061 23 H 3.320255 4.336479 2.247479 2.640776 2.186398 21 22 23 21 H 0.000000 22 C 2.192104 0.000000 23 H 2.688348 1.074687 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756636 -0.666993 -1.294355 2 6 0 0.756636 0.666993 -1.294355 3 6 0 1.393031 1.458931 -0.192847 4 6 0 2.028139 0.666503 0.910225 5 6 0 2.028139 -0.666503 0.910225 6 6 0 1.393032 -1.458930 -0.192847 7 1 0 0.291390 -1.267969 -2.080326 8 1 0 0.291389 1.267969 -2.080326 9 1 0 2.482151 1.266612 1.703085 10 1 0 2.482151 -1.266611 1.703085 11 8 0 1.392851 2.667945 -0.191759 12 8 0 1.392852 -2.667944 -0.191759 13 6 0 -2.661856 0.000000 -0.824604 14 1 0 -2.124158 0.000000 -1.790575 15 1 0 -3.740773 0.000001 -1.062053 16 6 0 -2.276879 -1.182182 0.041185 17 1 0 -2.427623 -2.192129 -0.286965 18 6 0 -1.761924 -0.737702 1.211970 19 1 0 -1.404730 -1.320388 2.041332 20 6 0 -2.276878 1.182182 0.041185 21 1 0 -2.427621 2.192129 -0.286965 22 6 0 -1.761923 0.737701 1.211970 23 1 0 -1.404728 1.320387 2.041333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0122767 0.7378868 0.5502516 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.5193570518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001026 0.000000 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.568580798563E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0001 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 -0.000278184 0.000115811 -0.000413453 2 6 -0.000278227 -0.000115821 -0.000413503 3 6 0.000589797 0.001224638 0.000370292 4 6 -0.000004200 -0.000942984 -0.000167157 5 6 -0.000004108 0.000942972 -0.000167094 6 6 0.000589643 -0.001224605 0.000370179 7 1 -0.000208057 -0.000259135 0.000035587 8 1 -0.000208064 0.000259135 0.000035586 9 1 -0.000090997 0.000056405 0.000135210 10 1 -0.000091001 -0.000056403 0.000135207 11 8 -0.000091695 -0.000731979 -0.000059893 12 8 -0.000091646 0.000731966 -0.000059858 13 6 -0.000792738 0.000000003 -0.000547166 14 1 0.000340733 0.000000001 0.000533628 15 1 0.000661549 -0.000000001 0.000301025 16 6 -0.000272825 -0.000645464 0.000988482 17 1 -0.000174107 0.000260654 -0.000037696 18 6 0.000423781 0.000046161 -0.001068487 19 1 0.000001743 -0.000082678 0.000073402 20 6 -0.000272828 0.000645449 0.000988482 21 1 -0.000174110 -0.000260643 -0.000037693 22 6 0.000423799 -0.000046162 -0.001068477 23 1 0.000001743 0.000082681 0.000073397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224638 RMS 0.000471955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001092473 RMS 0.000213865 Search for a local minimum. Step number 14 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 11 12 13 14 DE= -4.96D-05 DEPred=-3.70D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.90D-02 DXNew= 3.5744D+00 2.3697D-01 Trust test= 1.34D+00 RLast= 7.90D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00269 0.00577 0.00891 0.00983 0.01198 Eigenvalues --- 0.01702 0.01707 0.01897 0.02053 0.02175 Eigenvalues --- 0.02227 0.02293 0.02793 0.03121 0.03207 Eigenvalues --- 0.03348 0.03375 0.04053 0.05183 0.05704 Eigenvalues --- 0.06911 0.07022 0.07427 0.07650 0.08010 Eigenvalues --- 0.08071 0.08189 0.09214 0.11590 0.12773 Eigenvalues --- 0.14383 0.14748 0.15999 0.16000 0.16043 Eigenvalues --- 0.16683 0.17691 0.22501 0.24969 0.25000 Eigenvalues --- 0.27347 0.28646 0.32221 0.32278 0.33542 Eigenvalues --- 0.34108 0.34166 0.34594 0.35117 0.35121 Eigenvalues --- 0.35233 0.35257 0.35435 0.35465 0.35553 Eigenvalues --- 0.36162 0.37011 0.39171 0.49565 0.73747 Eigenvalues --- 0.75668 0.90948 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.45707970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93341 -0.82158 -0.30247 0.17250 0.01815 Iteration 1 RMS(Cart)= 0.01271587 RMS(Int)= 0.00004694 Iteration 2 RMS(Cart)= 0.00006101 RMS(Int)= 0.00001666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52087 -0.00030 -0.00093 0.00017 -0.00075 2.52012 R2 2.83174 -0.00011 0.00036 -0.00019 0.00018 2.83192 R3 2.06610 -0.00027 -0.00013 -0.00021 -0.00034 2.06576 R4 6.33870 0.00012 0.03812 0.01868 0.05681 6.39551 R5 2.83174 -0.00011 0.00036 -0.00019 0.00018 2.83192 R6 2.06610 -0.00027 -0.00013 -0.00021 -0.00034 2.06576 R7 6.33870 0.00012 0.03812 0.01868 0.05681 6.39551 R8 2.83337 -0.00014 0.00023 -0.00045 -0.00023 2.83314 R9 2.28471 0.00073 0.00009 0.00024 0.00033 2.28503 R10 2.51902 0.00057 0.00022 -0.00030 -0.00009 2.51892 R11 2.06567 0.00011 0.00018 0.00012 0.00030 2.06597 R12 2.83337 -0.00014 0.00023 -0.00045 -0.00023 2.83314 R13 2.06567 0.00011 0.00018 0.00012 0.00030 2.06597 R14 2.28471 0.00073 0.00009 0.00024 0.00033 2.28503 R15 2.08917 -0.00062 -0.00009 -0.00150 -0.00159 2.08758 R16 2.08765 0.00063 0.00127 0.00076 0.00203 2.08968 R17 2.86301 -0.00018 0.00068 -0.00078 -0.00011 2.86290 R18 2.86301 -0.00018 0.00068 -0.00078 -0.00011 2.86290 R19 2.02686 0.00023 0.00050 0.00012 0.00062 2.02747 R20 2.55880 -0.00109 -0.00222 0.00039 -0.00183 2.55698 R21 2.03086 0.00001 -0.00085 0.00012 -0.00073 2.03014 R22 2.78811 -0.00027 0.00303 -0.00074 0.00231 2.79042 R23 2.02686 0.00023 0.00050 0.00012 0.00062 2.02747 R24 2.55880 -0.00109 -0.00222 0.00039 -0.00183 2.55698 R25 2.03087 0.00001 -0.00085 0.00012 -0.00073 2.03014 A1 2.12762 -0.00003 0.00062 -0.00055 0.00005 2.12767 A2 2.15277 -0.00001 0.00081 -0.00047 0.00033 2.15310 A3 1.72500 -0.00001 -0.00077 -0.00057 -0.00134 1.72366 A4 2.00276 0.00004 -0.00142 0.00100 -0.00036 2.00239 A5 1.58102 -0.00030 -0.00314 -0.00543 -0.00857 1.57245 A6 1.38672 0.00022 0.00825 0.00382 0.01207 1.39879 A7 2.12762 -0.00003 0.00062 -0.00055 0.00005 2.12767 A8 2.15277 -0.00001 0.00081 -0.00047 0.00033 2.15310 A9 1.72500 -0.00001 -0.00077 -0.00057 -0.00134 1.72366 A10 2.00276 0.00004 -0.00142 0.00100 -0.00036 2.00239 A11 1.58102 -0.00030 -0.00314 -0.00543 -0.00857 1.57245 A12 1.38672 0.00022 0.00825 0.00382 0.01207 1.39879 A13 2.02793 0.00023 -0.00103 0.00095 -0.00006 2.02786 A14 2.12832 -0.00011 0.00023 -0.00043 -0.00017 2.12815 A15 2.12694 -0.00012 0.00074 -0.00052 0.00024 2.12717 A16 2.12764 -0.00020 0.00041 -0.00039 0.00000 2.12765 A17 2.00359 0.00024 -0.00042 0.00059 0.00018 2.00376 A18 2.15196 -0.00004 0.00001 -0.00020 -0.00018 2.15177 A19 2.12764 -0.00020 0.00041 -0.00039 0.00000 2.12765 A20 2.15196 -0.00004 0.00001 -0.00020 -0.00018 2.15177 A21 2.00359 0.00024 -0.00042 0.00059 0.00018 2.00376 A22 2.02793 0.00023 -0.00103 0.00095 -0.00006 2.02786 A23 2.12832 -0.00011 0.00023 -0.00043 -0.00017 2.12815 A24 2.12694 -0.00012 0.00074 -0.00052 0.00024 2.12717 A25 1.86210 0.00006 -0.00091 0.00078 -0.00013 1.86196 A26 1.95598 0.00000 0.00168 0.00000 0.00169 1.95767 A27 1.95598 0.00000 0.00168 0.00000 0.00169 1.95767 A28 1.95087 0.00002 -0.00120 -0.00043 -0.00162 1.94926 A29 1.95087 0.00002 -0.00120 -0.00043 -0.00162 1.94926 A30 1.79028 -0.00009 -0.00004 0.00002 -0.00002 1.79026 A31 1.45295 0.00020 0.00375 0.00471 0.00846 1.46140 A32 1.72128 0.00004 0.00511 0.00035 0.00547 1.72675 A33 1.52069 -0.00027 -0.00536 -0.00484 -0.01021 1.51048 A34 2.12256 0.00006 -0.00090 -0.00020 -0.00116 2.12140 A35 1.91199 -0.00007 0.00012 0.00013 0.00028 1.91227 A36 2.24860 0.00001 0.00075 0.00007 0.00084 2.24943 A37 2.23406 0.00005 0.00414 0.00041 0.00456 2.23862 A38 1.90525 0.00011 -0.00012 -0.00014 -0.00027 1.90498 A39 2.14384 -0.00016 -0.00401 -0.00028 -0.00428 2.13956 A40 1.45295 0.00020 0.00375 0.00471 0.00846 1.46141 A41 1.72127 0.00004 0.00511 0.00035 0.00547 1.72675 A42 1.52069 -0.00027 -0.00536 -0.00484 -0.01021 1.51048 A43 2.12256 0.00006 -0.00090 -0.00020 -0.00116 2.12140 A44 1.91199 -0.00007 0.00012 0.00013 0.00028 1.91227 A45 2.24860 0.00001 0.00075 0.00007 0.00084 2.24943 A46 1.90525 0.00011 -0.00012 -0.00014 -0.00027 1.90498 A47 2.14384 -0.00016 -0.00401 -0.00028 -0.00428 2.13956 A48 2.23406 0.00005 0.00414 0.00041 0.00456 2.23862 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13102 0.00012 -0.00534 0.00281 -0.00252 -3.13354 D3 -1.67997 0.00038 0.00412 0.00699 0.01112 -1.66885 D4 3.13102 -0.00012 0.00534 -0.00281 0.00252 3.13354 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.45105 0.00026 0.00946 0.00418 0.01365 1.46470 D7 1.67997 -0.00038 -0.00412 -0.00700 -0.01112 1.66885 D8 -1.45105 -0.00026 -0.00946 -0.00418 -0.01365 -1.46470 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.00141 -0.00012 -0.00367 -0.00227 -0.00595 -0.00454 D11 3.14091 -0.00003 -0.00109 -0.00367 -0.00476 3.13615 D12 -3.13046 -0.00001 -0.00859 0.00032 -0.00827 -3.13873 D13 0.00904 0.00008 -0.00601 -0.00107 -0.00708 0.00196 D14 -1.75780 0.00009 -0.00085 0.00192 0.00107 -1.75673 D15 1.38170 0.00018 0.00174 0.00053 0.00226 1.38396 D16 0.68126 0.00003 -0.00035 -0.00048 -0.00086 0.68040 D17 2.79415 0.00011 -0.00114 -0.00020 -0.00132 2.79283 D18 -1.23997 0.00008 -0.00091 -0.00086 -0.00175 -1.24172 D19 2.81829 -0.00006 -0.00042 -0.00214 -0.00256 2.81573 D20 -1.35201 0.00002 -0.00120 -0.00186 -0.00301 -1.35502 D21 0.89705 -0.00001 -0.00097 -0.00252 -0.00344 0.89361 D22 -1.45629 0.00002 -0.00181 -0.00032 -0.00218 -1.45847 D23 0.65661 0.00010 -0.00259 -0.00004 -0.00264 0.65397 D24 2.90566 0.00007 -0.00236 -0.00070 -0.00307 2.90260 D25 -0.00141 0.00012 0.00367 0.00228 0.00595 0.00454 D26 -3.14091 0.00003 0.00109 0.00366 0.00475 -3.13615 D27 3.13046 0.00001 0.00859 -0.00032 0.00827 3.13873 D28 -0.00904 -0.00008 0.00601 0.00107 0.00708 -0.00196 D29 1.75780 -0.00009 0.00085 -0.00191 -0.00107 1.75673 D30 -1.38170 -0.00018 -0.00173 -0.00053 -0.00226 -1.38397 D31 -0.68126 -0.00003 0.00035 0.00048 0.00086 -0.68040 D32 -2.79415 -0.00011 0.00114 0.00021 0.00132 -2.79283 D33 1.23997 -0.00008 0.00091 0.00086 0.00175 1.24172 D34 -2.81829 0.00006 0.00042 0.00214 0.00256 -2.81573 D35 1.35201 -0.00002 0.00120 0.00186 0.00301 1.35502 D36 -0.89705 0.00001 0.00097 0.00252 0.00344 -0.89361 D37 1.45629 -0.00002 0.00181 0.00032 0.00218 1.45847 D38 -0.65661 -0.00010 0.00259 0.00004 0.00264 -0.65397 D39 -2.90567 -0.00007 0.00236 0.00070 0.00307 -2.90260 D40 0.00141 -0.00012 -0.00367 -0.00228 -0.00595 -0.00454 D41 -3.13801 -0.00007 -0.00326 -0.00206 -0.00532 3.13985 D42 3.14091 -0.00003 -0.00110 -0.00366 -0.00476 3.13616 D43 0.00149 0.00002 -0.00069 -0.00344 -0.00413 -0.00264 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13923 0.00006 0.00044 0.00024 0.00068 -3.13855 D46 3.13923 -0.00006 -0.00044 -0.00024 -0.00068 3.13855 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.00141 0.00012 0.00367 0.00227 0.00595 0.00454 D49 -3.14091 0.00003 0.00110 0.00366 0.00476 -3.13615 D50 3.13801 0.00007 0.00326 0.00206 0.00532 -3.13986 D51 -0.00149 -0.00002 0.00069 0.00344 0.00413 0.00264 D52 0.63011 0.00017 0.00626 0.00495 0.01121 0.64132 D53 -1.04527 0.00001 -0.00208 0.00168 -0.00040 -1.04566 D54 2.10520 -0.00003 0.00187 0.00147 0.00334 2.10853 D55 2.71954 0.00026 0.00542 0.00565 0.01108 2.73061 D56 1.04416 0.00009 -0.00292 0.00238 -0.00053 1.04364 D57 -2.08856 0.00006 0.00103 0.00217 0.00321 -2.08535 D58 -1.47105 0.00023 0.00343 0.00494 0.00837 -1.46268 D59 3.13676 0.00006 -0.00491 0.00167 -0.00324 3.13352 D60 0.00404 0.00003 -0.00096 0.00146 0.00050 0.00454 D61 -0.63011 -0.00017 -0.00626 -0.00495 -0.01121 -0.64131 D62 1.04527 -0.00001 0.00208 -0.00168 0.00040 1.04566 D63 -2.10520 0.00003 -0.00187 -0.00147 -0.00334 -2.10853 D64 -2.71954 -0.00026 -0.00542 -0.00565 -0.01108 -2.73061 D65 -1.04416 -0.00009 0.00292 -0.00238 0.00053 -1.04364 D66 2.08856 -0.00006 -0.00103 -0.00217 -0.00321 2.08535 D67 1.47105 -0.00023 -0.00343 -0.00494 -0.00837 1.46268 D68 -3.13676 -0.00006 0.00491 -0.00167 0.00324 -3.13352 D69 -0.00404 -0.00003 0.00096 -0.00146 -0.00050 -0.00454 D70 -1.72490 0.00008 0.00436 0.00072 0.00508 -1.71982 D71 1.42490 0.00011 0.00266 0.00226 0.00492 1.42982 D72 3.13071 -0.00004 0.00233 -0.00251 -0.00017 3.13054 D73 -0.00267 -0.00002 0.00064 -0.00097 -0.00033 -0.00300 D74 -0.00118 -0.00008 0.00666 -0.00273 0.00393 0.00275 D75 -3.13457 -0.00006 0.00496 -0.00119 0.00377 -3.13080 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13390 -0.00002 0.00164 -0.00144 0.00020 3.13409 D78 -3.13390 0.00002 -0.00164 0.00144 -0.00020 -3.13409 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.42490 -0.00011 -0.00266 -0.00226 -0.00492 -1.42982 D81 1.72490 -0.00008 -0.00436 -0.00072 -0.00508 1.71982 D82 0.00267 0.00002 -0.00064 0.00097 0.00033 0.00300 D83 -3.13071 0.00004 -0.00233 0.00251 0.00017 -3.13054 D84 3.13457 0.00006 -0.00496 0.00119 -0.00377 3.13080 D85 0.00118 0.00008 -0.00666 0.00273 -0.00393 -0.00275 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.062642 0.001800 NO RMS Displacement 0.012715 0.001200 NO Predicted change in Energy=-3.283794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.441217 0.255872 -0.308579 2 6 0 -2.441215 -1.077717 -0.308579 3 6 0 -3.185476 -1.869769 0.723163 4 6 0 -3.935013 -1.077404 1.751782 5 6 0 -3.935015 0.255554 1.751782 6 6 0 -3.185480 1.047922 0.723164 7 1 0 -1.901139 0.857051 -1.044708 8 1 0 -1.901136 -1.678895 -1.044708 9 1 0 -4.470970 -1.677433 2.492015 10 1 0 -4.470973 0.855582 2.492016 11 8 0 -3.181294 -3.078944 0.726906 12 8 0 -3.181299 2.257096 0.726909 13 6 0 0.939203 -0.410919 0.561869 14 1 0 0.528696 -0.410919 -0.463725 15 1 0 2.040584 -0.410918 0.462958 16 6 0 0.450055 0.771206 1.373340 17 1 0 0.643436 1.781031 1.066818 18 6 0 -0.204878 0.327392 2.471045 19 1 0 -0.662823 0.905996 3.251831 20 6 0 0.450057 -1.593045 1.373339 21 1 0 0.643440 -2.602870 1.066817 22 6 0 -0.204877 -1.149234 2.471044 23 1 0 -0.662820 -1.727839 3.251830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333590 0.000000 3 C 2.477250 1.498587 0.000000 4 C 2.873002 2.544901 1.499235 0.000000 5 C 2.544901 2.873002 2.477269 1.332957 0.000000 6 C 1.498587 2.477250 2.917691 2.477269 1.499235 7 H 1.093154 2.139368 3.494344 3.962210 3.509815 8 H 2.139368 1.093154 2.193475 3.509815 3.962210 9 H 3.962436 3.510398 2.195068 1.093266 2.138137 10 H 3.510398 3.962436 3.494121 2.138137 1.093266 11 O 3.569445 2.371677 1.209187 2.371629 3.568941 12 O 2.371677 3.569445 4.126869 3.568941 2.371629 13 C 3.553804 3.553804 4.378040 5.061430 5.061430 14 H 3.047796 3.047796 4.163175 5.027661 5.027661 15 H 4.596348 4.596347 5.432095 6.149230 6.149230 16 C 3.384357 3.821886 4.540327 4.773824 4.431473 17 H 3.705794 4.424843 5.301605 5.440774 4.874266 18 C 3.568281 3.834298 4.094701 4.050272 3.799529 19 H 4.032600 4.446833 4.523584 4.109897 3.657932 20 C 3.821885 3.384356 3.703567 4.431472 4.773823 21 H 4.424842 3.705793 3.913583 4.874265 5.440773 22 C 3.834298 3.568281 3.529622 3.799529 4.050271 23 H 4.446832 4.032600 3.574646 3.657931 4.109896 6 7 8 9 10 6 C 0.000000 7 H 2.193475 0.000000 8 H 3.494344 2.535946 0.000000 9 H 3.494121 5.053321 4.371780 0.000000 10 H 2.195068 4.371780 5.053321 2.533015 0.000000 11 O 4.126869 4.502162 2.595681 2.596749 4.501041 12 O 1.209187 2.595680 4.502162 4.501041 2.596749 13 C 4.378041 3.500911 3.500911 5.882133 5.882133 14 H 4.163175 2.801676 2.801676 5.944504 5.944503 15 H 5.432096 4.406584 4.406584 6.936964 6.936964 16 C 3.703568 3.373787 4.168699 5.609256 5.047283 17 H 3.913585 3.433241 4.785863 6.336349 5.389325 18 C 3.529623 3.939334 4.388963 4.713736 4.298719 19 H 3.574647 4.471696 5.164817 4.664056 3.883538 20 C 4.540326 4.168698 3.373786 5.047283 5.609255 21 H 5.301604 4.785862 3.433240 5.389324 6.336347 22 C 4.094701 4.388963 3.939334 4.298719 4.713735 23 H 4.523584 5.164816 4.471696 3.883538 4.664055 11 12 13 14 15 11 O 0.000000 12 O 5.336039 0.000000 13 C 4.911628 4.911627 0.000000 14 H 4.722286 4.722285 1.104699 0.000000 15 H 5.869927 5.869926 1.105814 1.773287 0.000000 16 C 5.331813 3.976490 1.514982 2.185958 2.180824 17 H 6.193824 3.869209 2.268721 2.675887 2.668578 18 C 4.848113 3.952828 2.344989 3.113857 3.101550 19 H 5.347681 3.813585 3.396564 4.118172 4.101278 20 C 3.976491 5.331811 1.514982 2.185958 2.180824 21 H 3.869209 6.193822 2.268721 2.675887 2.668578 22 C 3.952829 4.848111 2.344989 3.113857 3.101550 23 H 3.813586 5.347679 3.396564 4.118172 4.101278 16 17 18 19 20 16 C 0.000000 17 H 1.072892 0.000000 18 C 1.353094 2.191929 0.000000 19 H 2.187554 2.691891 1.074301 0.000000 20 C 2.364251 3.393485 2.306941 3.318500 0.000000 21 H 3.393485 4.383900 3.358264 4.335060 1.072892 22 C 2.306941 3.358264 1.476626 2.245732 1.353094 23 H 3.318500 4.335060 2.245732 2.633835 2.187554 21 22 23 21 H 0.000000 22 C 2.191929 0.000000 23 H 2.691891 1.074301 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.776292 -0.666795 -1.301004 2 6 0 0.776293 0.666795 -1.301004 3 6 0 1.398136 1.458845 -0.191170 4 6 0 2.025574 0.666478 0.916161 5 6 0 2.025573 -0.666480 0.916160 6 6 0 1.398135 -1.458846 -0.191171 7 1 0 0.323617 -1.267973 -2.093882 8 1 0 0.323618 1.267973 -2.093881 9 1 0 2.473688 1.266506 1.712647 10 1 0 2.473687 -1.266509 1.712647 11 8 0 1.393557 2.668019 -0.187927 12 8 0 1.393553 -2.668020 -0.187928 13 6 0 -2.681297 0.000001 -0.821438 14 1 0 -2.156594 0.000001 -1.793573 15 1 0 -3.764232 0.000002 -1.045212 16 6 0 -2.287808 -1.182125 0.040487 17 1 0 -2.445002 -2.191949 -0.286076 18 6 0 -1.762228 -0.738312 1.205673 19 1 0 -1.396242 -1.316917 2.033558 20 6 0 -2.287806 1.182127 0.040487 21 1 0 -2.444999 2.191951 -0.286075 22 6 0 -1.762227 0.738313 1.205673 23 1 0 -1.396240 1.316918 2.033558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0117198 0.7335874 0.5480233 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.1462664698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000783 0.000000 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.563100159735E-02 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0001 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 -0.000347138 0.000581026 -0.000368818 2 6 -0.000347025 -0.000581034 -0.000368748 3 6 0.000594883 0.000933296 0.000284783 4 6 -0.000019389 -0.001048044 -0.000039668 5 6 -0.000019590 0.001048035 -0.000039822 6 6 0.000595248 -0.000933282 0.000285060 7 1 -0.000047257 -0.000227942 0.000010415 8 1 -0.000047249 0.000227941 0.000010430 9 1 -0.000061254 0.000082723 0.000072858 10 1 -0.000061249 -0.000082723 0.000072864 11 8 -0.000085148 -0.000434272 -0.000021691 12 8 -0.000085268 0.000434276 -0.000021781 13 6 -0.000150647 0.000000005 -0.000387368 14 1 0.000082687 0.000000000 0.000295060 15 1 0.000239610 -0.000000001 0.000272758 16 6 0.000274259 -0.000036264 0.000385282 17 1 -0.000351221 0.000174301 -0.000033843 18 6 -0.000081894 -0.000989102 -0.000424161 19 1 0.000038254 0.000304054 0.000044555 20 6 0.000274279 0.000036247 0.000385294 21 1 -0.000351222 -0.000174293 -0.000033845 22 6 -0.000081927 0.000989103 -0.000424170 23 1 0.000038257 -0.000304052 0.000044556 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048044 RMS 0.000384753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684758 RMS 0.000154934 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -5.48D-05 DEPred=-3.28D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 9.80D-02 DXNew= 3.5744D+00 2.9393D-01 Trust test= 1.67D+00 RLast= 9.80D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00572 0.00699 0.00983 0.01008 Eigenvalues --- 0.01698 0.01707 0.01880 0.02053 0.02175 Eigenvalues --- 0.02274 0.02300 0.02795 0.03096 0.03208 Eigenvalues --- 0.03292 0.03377 0.04026 0.05244 0.05702 Eigenvalues --- 0.06535 0.06910 0.07033 0.07662 0.08006 Eigenvalues --- 0.08054 0.08175 0.09170 0.11621 0.12723 Eigenvalues --- 0.14616 0.15656 0.15999 0.16000 0.16660 Eigenvalues --- 0.17216 0.17661 0.22501 0.24987 0.25000 Eigenvalues --- 0.27216 0.28668 0.32221 0.32336 0.33022 Eigenvalues --- 0.34156 0.34166 0.34638 0.34786 0.35121 Eigenvalues --- 0.35182 0.35257 0.35336 0.35435 0.35465 Eigenvalues --- 0.36090 0.37653 0.39170 0.49451 0.73390 Eigenvalues --- 0.75612 0.87942 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.12892256D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.54648 -2.01512 0.32132 0.20358 -0.05626 Iteration 1 RMS(Cart)= 0.02027842 RMS(Int)= 0.00014091 Iteration 2 RMS(Cart)= 0.00020438 RMS(Int)= 0.00003768 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52012 0.00011 -0.00058 0.00034 -0.00019 2.51993 R2 2.83192 -0.00012 -0.00013 -0.00020 -0.00031 2.83161 R3 2.06576 -0.00016 -0.00073 0.00001 -0.00072 2.06504 R4 6.39551 0.00000 0.05777 0.01337 0.07114 6.46665 R5 2.83192 -0.00012 -0.00013 -0.00020 -0.00031 2.83161 R6 2.06576 -0.00016 -0.00073 0.00001 -0.00072 2.06504 R7 6.39551 0.00000 0.05777 0.01337 0.07114 6.46665 R8 2.83314 -0.00009 -0.00069 0.00024 -0.00047 2.83268 R9 2.28503 0.00043 0.00074 0.00004 0.00079 2.28582 R10 2.51892 0.00068 0.00000 0.00098 0.00094 2.51986 R11 2.06597 0.00003 0.00040 -0.00008 0.00032 2.06630 R12 2.83314 -0.00009 -0.00069 0.00024 -0.00047 2.83268 R13 2.06597 0.00003 0.00040 -0.00008 0.00032 2.06630 R14 2.28503 0.00043 0.00074 0.00004 0.00079 2.28582 R15 2.08758 -0.00030 -0.00297 0.00066 -0.00231 2.08527 R16 2.08968 0.00021 0.00305 -0.00046 0.00259 2.09227 R17 2.86290 -0.00002 -0.00048 0.00089 0.00038 2.86328 R18 2.86290 -0.00002 -0.00048 0.00089 0.00038 2.86328 R19 2.02747 0.00011 0.00092 -0.00010 0.00083 2.02830 R20 2.55698 -0.00023 -0.00208 0.00056 -0.00151 2.55546 R21 2.03014 0.00018 -0.00054 0.00034 -0.00020 2.02993 R22 2.79042 -0.00052 0.00175 -0.00038 0.00140 2.79182 R23 2.02747 0.00011 0.00092 -0.00010 0.00083 2.02830 R24 2.55698 -0.00023 -0.00208 0.00056 -0.00151 2.55546 R25 2.03014 0.00018 -0.00054 0.00034 -0.00020 2.02993 A1 2.12767 -0.00005 -0.00039 0.00002 -0.00042 2.12725 A2 2.15310 -0.00002 -0.00003 -0.00042 -0.00049 2.15261 A3 1.72366 -0.00002 -0.00142 -0.00024 -0.00166 1.72200 A4 2.00239 0.00007 0.00040 0.00039 0.00090 2.00329 A5 1.57245 -0.00031 -0.01175 -0.00578 -0.01757 1.55489 A6 1.39879 0.00020 0.01273 0.00561 0.01835 1.41714 A7 2.12767 -0.00005 -0.00039 0.00002 -0.00042 2.12725 A8 2.15310 -0.00002 -0.00003 -0.00042 -0.00049 2.15261 A9 1.72366 -0.00002 -0.00142 -0.00024 -0.00166 1.72200 A10 2.00239 0.00007 0.00040 0.00039 0.00090 2.00329 A11 1.57245 -0.00031 -0.01175 -0.00577 -0.01756 1.55489 A12 1.39879 0.00020 0.01273 0.00561 0.01835 1.41714 A13 2.02786 0.00023 0.00075 0.00018 0.00096 2.02882 A14 2.12815 -0.00008 -0.00054 -0.00002 -0.00058 2.12757 A15 2.12717 -0.00015 -0.00020 -0.00016 -0.00038 2.12680 A16 2.12765 -0.00018 -0.00038 -0.00021 -0.00062 2.12703 A17 2.00376 0.00022 0.00091 0.00011 0.00103 2.00479 A18 2.15177 -0.00003 -0.00053 0.00010 -0.00041 2.15136 A19 2.12765 -0.00018 -0.00038 -0.00021 -0.00062 2.12703 A20 2.15177 -0.00003 -0.00053 0.00010 -0.00041 2.15136 A21 2.00376 0.00022 0.00091 0.00011 0.00103 2.00479 A22 2.02786 0.00023 0.00075 0.00018 0.00096 2.02882 A23 2.12815 -0.00008 -0.00054 -0.00002 -0.00058 2.12757 A24 2.12717 -0.00015 -0.00020 -0.00016 -0.00038 2.12680 A25 1.86196 0.00008 0.00071 0.00045 0.00116 1.86312 A26 1.95767 -0.00003 0.00238 0.00013 0.00252 1.96020 A27 1.95767 -0.00003 0.00238 0.00013 0.00252 1.96020 A28 1.94926 0.00001 -0.00273 -0.00037 -0.00309 1.94617 A29 1.94926 0.00001 -0.00273 -0.00037 -0.00309 1.94617 A30 1.79026 -0.00005 -0.00011 0.00000 -0.00019 1.79007 A31 1.46140 0.00017 0.01086 0.00395 0.01480 1.47620 A32 1.72675 -0.00002 0.00404 -0.00002 0.00402 1.73077 A33 1.51048 -0.00024 -0.01202 -0.00534 -0.01738 1.49310 A34 2.12140 0.00010 -0.00098 0.00098 -0.00006 2.12133 A35 1.91227 -0.00009 0.00033 -0.00029 0.00012 1.91239 A36 2.24943 -0.00001 0.00061 -0.00066 -0.00006 2.24938 A37 2.23862 -0.00031 0.00482 -0.00208 0.00277 2.24139 A38 1.90498 0.00011 -0.00028 0.00029 -0.00003 1.90495 A39 2.13956 0.00019 -0.00455 0.00179 -0.00273 2.13682 A40 1.46141 0.00017 0.01086 0.00395 0.01480 1.47620 A41 1.72675 -0.00002 0.00404 -0.00002 0.00402 1.73077 A42 1.51048 -0.00024 -0.01202 -0.00534 -0.01738 1.49310 A43 2.12140 0.00010 -0.00098 0.00098 -0.00006 2.12133 A44 1.91227 -0.00009 0.00033 -0.00029 0.00012 1.91239 A45 2.24943 -0.00001 0.00061 -0.00066 -0.00006 2.24938 A46 1.90498 0.00011 -0.00028 0.00029 -0.00003 1.90495 A47 2.13956 0.00019 -0.00455 0.00179 -0.00273 2.13682 A48 2.23862 -0.00031 0.00482 -0.00208 0.00277 2.24139 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13354 0.00017 0.00071 0.00052 0.00125 -3.13230 D3 -1.66885 0.00039 0.01507 0.00707 0.02216 -1.64669 D4 3.13354 -0.00017 -0.00072 -0.00052 -0.00124 3.13230 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.46470 0.00022 0.01436 0.00655 0.02091 1.48561 D7 1.66885 -0.00039 -0.01508 -0.00706 -0.02215 1.64669 D8 -1.46470 -0.00022 -0.01436 -0.00654 -0.02091 -1.48561 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.00454 -0.00011 -0.00718 -0.00204 -0.00921 -0.01375 D11 3.13615 -0.00005 -0.00617 -0.00180 -0.00796 3.12819 D12 -3.13873 0.00005 -0.00651 -0.00155 -0.00806 3.13640 D13 0.00196 0.00011 -0.00550 -0.00132 -0.00681 -0.00485 D14 -1.75673 0.00011 0.00201 0.00190 0.00387 -1.75285 D15 1.38396 0.00017 0.00302 0.00214 0.00512 1.38909 D16 0.68040 0.00001 -0.00108 -0.00043 -0.00160 0.67880 D17 2.79283 0.00013 -0.00093 0.00103 0.00008 2.79292 D18 -1.24172 0.00008 -0.00199 -0.00046 -0.00240 -1.24412 D19 2.81573 -0.00011 -0.00380 -0.00149 -0.00527 2.81046 D20 -1.35502 0.00002 -0.00366 -0.00004 -0.00359 -1.35861 D21 0.89361 -0.00003 -0.00471 -0.00152 -0.00608 0.88754 D22 -1.45847 0.00001 -0.00211 -0.00044 -0.00267 -1.46114 D23 0.65397 0.00014 -0.00197 0.00102 -0.00099 0.65298 D24 2.90260 0.00008 -0.00302 -0.00047 -0.00348 2.89912 D25 0.00454 0.00011 0.00718 0.00203 0.00920 0.01374 D26 -3.13615 0.00005 0.00616 0.00182 0.00797 -3.12818 D27 3.13873 -0.00005 0.00652 0.00155 0.00806 -3.13640 D28 -0.00196 -0.00011 0.00550 0.00134 0.00682 0.00486 D29 1.75673 -0.00011 -0.00200 -0.00191 -0.00388 1.75285 D30 -1.38397 -0.00017 -0.00302 -0.00212 -0.00511 -1.38908 D31 -0.68040 -0.00001 0.00108 0.00043 0.00159 -0.67880 D32 -2.79283 -0.00013 0.00093 -0.00103 -0.00009 -2.79292 D33 1.24172 -0.00008 0.00199 0.00046 0.00240 1.24412 D34 -2.81573 0.00011 0.00381 0.00149 0.00527 -2.81046 D35 1.35502 -0.00002 0.00366 0.00003 0.00359 1.35861 D36 -0.89361 0.00003 0.00472 0.00152 0.00607 -0.88754 D37 1.45847 -0.00001 0.00211 0.00043 0.00267 1.46114 D38 -0.65397 -0.00014 0.00197 -0.00102 0.00099 -0.65298 D39 -2.90260 -0.00008 0.00302 0.00047 0.00347 -2.89912 D40 -0.00454 -0.00011 -0.00719 -0.00202 -0.00920 -0.01374 D41 3.13985 -0.00006 -0.00658 -0.00257 -0.00915 3.13071 D42 3.13616 -0.00005 -0.00617 -0.00181 -0.00797 3.12818 D43 -0.00264 -0.00001 -0.00556 -0.00236 -0.00792 -0.01056 D44 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D45 -3.13855 0.00005 0.00066 -0.00059 0.00006 -3.13850 D46 3.13855 -0.00005 -0.00065 0.00059 -0.00006 3.13849 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00454 0.00011 0.00718 0.00204 0.00921 0.01375 D49 -3.13615 0.00005 0.00617 0.00180 0.00796 -3.12819 D50 -3.13986 0.00006 0.00658 0.00258 0.00915 -3.13070 D51 0.00264 0.00001 0.00557 0.00234 0.00790 0.01054 D52 0.64132 0.00010 0.01517 0.00474 0.01991 0.66123 D53 -1.04566 0.00002 0.00382 0.00241 0.00622 -1.03944 D54 2.10853 -0.00009 0.00624 0.00052 0.00675 2.11528 D55 2.73061 0.00019 0.01583 0.00514 0.02098 2.75160 D56 1.04364 0.00011 0.00448 0.00282 0.00730 1.05093 D57 -2.08535 0.00000 0.00689 0.00092 0.00782 -2.07753 D58 -1.46268 0.00018 0.01122 0.00452 0.01575 -1.44693 D59 3.13352 0.00011 -0.00013 0.00220 0.00206 3.13559 D60 0.00454 0.00000 0.00229 0.00030 0.00259 0.00712 D61 -0.64131 -0.00010 -0.01517 -0.00474 -0.01991 -0.66122 D62 1.04566 -0.00002 -0.00382 -0.00241 -0.00622 1.03944 D63 -2.10853 0.00009 -0.00624 -0.00052 -0.00675 -2.11528 D64 -2.73061 -0.00019 -0.01583 -0.00514 -0.02098 -2.75160 D65 -1.04364 -0.00011 -0.00448 -0.00282 -0.00730 -1.05093 D66 2.08535 0.00000 -0.00690 -0.00092 -0.00782 2.07753 D67 1.46268 -0.00018 -0.01122 -0.00452 -0.01575 1.44693 D68 -3.13352 -0.00011 0.00013 -0.00220 -0.00206 -3.13559 D69 -0.00454 0.00000 -0.00229 -0.00030 -0.00259 -0.00712 D70 -1.71982 0.00009 0.00522 0.00269 0.00790 -1.71192 D71 1.42982 0.00011 0.00562 0.00208 0.00768 1.43750 D72 3.13054 -0.00002 -0.00191 0.00041 -0.00149 3.12905 D73 -0.00300 0.00000 -0.00151 -0.00020 -0.00171 -0.00472 D74 0.00275 -0.00014 0.00076 -0.00168 -0.00092 0.00183 D75 -3.13080 -0.00012 0.00116 -0.00229 -0.00114 -3.13194 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13409 -0.00002 -0.00033 0.00055 0.00023 3.13433 D78 -3.13409 0.00002 0.00033 -0.00055 -0.00023 -3.13433 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.42982 -0.00011 -0.00562 -0.00208 -0.00768 -1.43750 D81 1.71982 -0.00009 -0.00522 -0.00269 -0.00790 1.71192 D82 0.00300 0.00000 0.00151 0.00020 0.00171 0.00472 D83 -3.13054 0.00002 0.00191 -0.00041 0.00149 -3.12905 D84 3.13080 0.00012 -0.00116 0.00229 0.00114 3.13194 D85 -0.00275 0.00014 -0.00076 0.00168 0.00092 -0.00183 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.099513 0.001800 NO RMS Displacement 0.020284 0.001200 NO Predicted change in Energy=-3.247814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.466634 0.255822 -0.324471 2 6 0 -2.466632 -1.077666 -0.324472 3 6 0 -3.187747 -1.869102 0.723811 4 6 0 -3.924380 -1.077652 1.762051 5 6 0 -3.924382 0.255801 1.762051 6 6 0 -3.187749 1.047254 0.723815 7 1 0 -1.942236 0.856344 -1.071820 8 1 0 -1.942233 -1.678185 -1.071822 9 1 0 -4.451118 -1.677397 2.509351 10 1 0 -4.451122 0.855543 2.509352 11 8 0 -3.176645 -3.078627 0.731972 12 8 0 -3.176657 2.256780 0.731973 13 6 0 0.964514 -0.410920 0.575023 14 1 0 0.581356 -0.410920 -0.459796 15 1 0 2.069549 -0.410920 0.506102 16 6 0 0.457897 0.771272 1.375981 17 1 0 0.656304 1.781527 1.072573 18 6 0 -0.217310 0.327763 2.460458 19 1 0 -0.690912 0.903834 3.233592 20 6 0 0.457897 -1.593113 1.375981 21 1 0 0.656305 -2.603367 1.072573 22 6 0 -0.217310 -1.149604 2.460458 23 1 0 -0.690912 -1.725675 3.233592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333488 0.000000 3 C 2.476732 1.498424 0.000000 4 C 2.873455 2.545310 1.498987 0.000000 5 C 2.545310 2.873455 2.477052 1.333452 0.000000 6 C 1.498424 2.476731 2.916356 2.477052 1.498987 7 H 1.092772 2.138671 3.493371 3.962330 3.510040 8 H 2.138671 1.092772 2.193639 3.510040 3.962329 9 H 3.963087 3.511184 2.195680 1.093437 2.138495 10 H 3.511184 3.963087 3.493990 2.138495 1.093437 11 O 3.569137 2.371505 1.209604 2.371513 3.569115 12 O 2.371505 3.569137 4.125905 3.569115 2.371513 13 C 3.609212 3.609211 4.403374 5.074923 5.074924 14 H 3.122996 3.122995 4.211099 5.067819 5.067820 15 H 4.659544 4.659544 5.460115 6.160286 6.160288 16 C 3.422003 3.855254 4.548364 4.771993 4.429349 17 H 3.745965 4.458638 5.312763 5.443615 4.877080 18 C 3.580567 3.845844 4.082359 4.025584 3.772974 19 H 4.029010 4.442898 4.496928 4.067804 3.611193 20 C 3.855253 3.422002 3.713788 4.429345 4.771992 21 H 4.458637 3.745963 3.929061 4.877075 5.443613 22 C 3.845843 3.580567 3.515269 3.772971 4.025583 23 H 4.442897 4.029010 3.543129 3.611189 4.067802 6 7 8 9 10 6 C 0.000000 7 H 2.193639 0.000000 8 H 3.493371 2.534529 0.000000 9 H 3.493990 5.053624 4.372563 0.000000 10 H 2.195680 4.372563 5.053624 2.532940 0.000000 11 O 4.125905 4.501270 2.595897 2.597461 4.501230 12 O 1.209604 2.595897 4.501270 4.501230 2.597461 13 C 4.403373 3.573128 3.573126 5.888518 5.888520 14 H 4.211099 2.889472 2.889470 5.978761 5.978763 15 H 5.460115 4.493352 4.493350 6.938016 6.938019 16 C 3.713788 3.429228 4.213336 5.601690 5.038859 17 H 3.929063 3.493823 4.829123 6.333580 5.385869 18 C 3.515267 3.966327 4.413183 4.684889 4.266862 19 H 3.543127 4.483820 5.173898 4.618054 3.829626 20 C 4.548362 4.213337 3.429227 5.038855 5.601689 21 H 5.312760 4.829124 3.493822 5.385863 6.333578 22 C 4.082355 4.413183 3.966327 4.266858 4.684888 23 H 4.496923 5.173897 4.483820 3.829622 4.618051 11 12 13 14 15 11 O 0.000000 12 O 5.335407 0.000000 13 C 4.928538 4.928545 0.000000 14 H 4.760204 4.760210 1.103476 0.000000 15 H 5.889841 5.889849 1.107183 1.774169 0.000000 16 C 5.333513 3.978877 1.515181 2.186984 2.179838 17 H 6.199081 3.877302 2.269223 2.675929 2.669264 18 C 4.832062 3.932747 2.344617 3.116313 3.097562 19 H 5.319489 3.777234 3.396616 4.121694 4.097308 20 C 3.978868 5.333517 1.515181 2.186984 2.179838 21 H 3.877291 6.199084 2.269223 2.675929 2.669264 22 C 3.932741 4.832065 2.344617 3.116313 3.097562 23 H 3.777228 5.319491 3.396616 4.121694 4.097308 16 17 18 19 20 16 C 0.000000 17 H 1.073329 0.000000 18 C 1.352293 2.191541 0.000000 19 H 2.188162 2.693574 1.074194 0.000000 20 C 2.364385 3.394055 2.306894 3.317413 0.000000 21 H 3.394055 4.384894 3.358713 4.334219 1.073329 22 C 2.306894 3.358713 1.477368 2.244693 1.352293 23 H 3.317413 4.334219 2.244693 2.629509 2.188162 21 22 23 21 H 0.000000 22 C 2.191541 0.000000 23 H 2.693574 1.074194 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803683 -0.666744 -1.313649 2 6 0 0.803681 0.666744 -1.313650 3 6 0 1.400141 1.458180 -0.189755 4 6 0 2.013166 0.666729 0.925937 5 6 0 2.013169 -0.666723 0.925937 6 6 0 1.400143 -1.458177 -0.189753 7 1 0 0.368222 -1.267266 -2.116082 8 1 0 0.368219 1.267264 -2.116083 9 1 0 2.450957 1.266474 1.728589 10 1 0 2.450962 -1.266466 1.728590 11 8 0 1.388178 2.667705 -0.182917 12 8 0 1.388191 -2.667702 -0.182917 13 6 0 -2.707839 -0.000002 -0.812574 14 1 0 -2.208817 -0.000002 -1.796767 15 1 0 -3.797736 -0.000002 -1.007455 16 6 0 -2.296175 -1.182195 0.041081 17 1 0 -2.458571 -2.192449 -0.283032 18 6 0 -1.749462 -0.738686 1.195681 19 1 0 -1.367414 -1.314757 2.017918 20 6 0 -2.296176 1.182190 0.041082 21 1 0 -2.458573 2.192445 -0.283031 22 6 0 -1.749462 0.738681 1.195681 23 1 0 -1.367414 1.314752 2.017919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0108677 0.7316180 0.5472775 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 414.9292780745 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000677 -0.000001 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.556417293888E-02 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0001 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 -0.000253383 0.000532603 -0.000165951 2 6 -0.000253869 -0.000532616 -0.000166327 3 6 0.000483791 0.000097740 0.000201555 4 6 -0.000060688 -0.000377139 0.000059051 5 6 -0.000059872 0.000377127 0.000059615 6 6 0.000482291 -0.000097723 0.000200495 7 1 0.000023570 -0.000066115 -0.000106618 8 1 0.000023539 0.000066118 -0.000106645 9 1 0.000028197 0.000103051 -0.000029521 10 1 0.000028180 -0.000103048 -0.000029534 11 8 -0.000069929 0.000112292 0.000015736 12 8 -0.000069437 -0.000112293 0.000016078 13 6 0.000534092 0.000000006 0.000170536 14 1 -0.000174989 -0.000000003 -0.000037579 15 1 -0.000276539 0.000000000 0.000121965 16 6 0.000624057 0.000409732 -0.000278955 17 1 -0.000362053 -0.000016012 -0.000013995 18 6 -0.000525856 -0.001649543 0.000208735 19 1 0.000071351 0.000513040 -0.000017223 20 6 0.000624044 -0.000409726 -0.000278958 21 1 -0.000362067 0.000016002 -0.000013999 22 6 -0.000525771 0.001649553 0.000208770 23 1 0.000071339 -0.000513045 -0.000017230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649553 RMS 0.000386353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708152 RMS 0.000153682 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -6.68D-05 DEPred=-3.25D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.5744D+00 4.1020D-01 Trust test= 2.06D+00 RLast= 1.37D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00164 0.00513 0.00566 0.00982 0.00983 Eigenvalues --- 0.01664 0.01707 0.01834 0.02053 0.02175 Eigenvalues --- 0.02226 0.02309 0.02797 0.03117 0.03209 Eigenvalues --- 0.03318 0.03381 0.04016 0.05286 0.05404 Eigenvalues --- 0.05718 0.06904 0.07049 0.07669 0.08007 Eigenvalues --- 0.08065 0.08162 0.09127 0.11667 0.12643 Eigenvalues --- 0.14471 0.15610 0.15999 0.16000 0.16624 Eigenvalues --- 0.16915 0.17926 0.22501 0.24961 0.25000 Eigenvalues --- 0.26999 0.28701 0.32218 0.32352 0.33310 Eigenvalues --- 0.34165 0.34317 0.34456 0.34764 0.35121 Eigenvalues --- 0.35195 0.35257 0.35311 0.35435 0.35465 Eigenvalues --- 0.36243 0.39161 0.39213 0.49016 0.73954 Eigenvalues --- 0.80354 0.92229 0.92942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.08783951D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.99830 -3.12248 1.09123 0.20638 -0.17344 Iteration 1 RMS(Cart)= 0.03478716 RMS(Int)= 0.00041380 Iteration 2 RMS(Cart)= 0.00062004 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51993 0.00028 -0.00036 0.00074 0.00050 2.52043 R2 2.83161 -0.00007 -0.00049 0.00000 -0.00043 2.83118 R3 2.06504 0.00005 -0.00073 0.00039 -0.00034 2.06470 R4 6.46665 -0.00013 0.08998 0.00498 0.09497 6.56162 R5 2.83161 -0.00007 -0.00049 0.00000 -0.00043 2.83118 R6 2.06504 0.00005 -0.00073 0.00039 -0.00034 2.06470 R7 6.46665 -0.00013 0.08998 0.00499 0.09497 6.56162 R8 2.83268 -0.00001 -0.00032 -0.00015 -0.00053 2.83214 R9 2.28582 -0.00011 0.00084 -0.00033 0.00051 2.28633 R10 2.51986 0.00018 0.00153 -0.00152 -0.00010 2.51976 R11 2.06630 -0.00009 0.00032 -0.00042 -0.00010 2.06619 R12 2.83268 -0.00001 -0.00032 -0.00015 -0.00053 2.83214 R13 2.06630 -0.00009 0.00032 -0.00042 -0.00010 2.06619 R14 2.28582 -0.00011 0.00084 -0.00033 0.00051 2.28633 R15 2.08527 0.00010 -0.00218 0.00034 -0.00184 2.08343 R16 2.09227 -0.00028 0.00246 -0.00068 0.00178 2.09405 R17 2.86328 -0.00003 0.00101 -0.00115 -0.00021 2.86307 R18 2.86328 -0.00003 0.00101 -0.00115 -0.00021 2.86307 R19 2.02830 -0.00008 0.00067 -0.00045 0.00022 2.02852 R20 2.55546 0.00052 -0.00048 0.00000 -0.00045 2.55501 R21 2.02993 0.00023 0.00011 -0.00002 0.00009 2.03002 R22 2.79182 -0.00071 0.00085 -0.00172 -0.00079 2.79103 R23 2.02830 -0.00008 0.00067 -0.00045 0.00022 2.02852 R24 2.55546 0.00052 -0.00048 0.00000 -0.00045 2.55501 R25 2.02993 0.00023 0.00011 -0.00002 0.00009 2.03002 A1 2.12725 -0.00004 -0.00062 -0.00002 -0.00079 2.12646 A2 2.15261 -0.00002 -0.00116 0.00040 -0.00095 2.15166 A3 1.72200 -0.00002 -0.00201 -0.00030 -0.00232 1.71968 A4 2.00329 0.00006 0.00180 -0.00038 0.00171 2.00501 A5 1.55489 -0.00029 -0.02550 -0.00653 -0.03212 1.52277 A6 1.41714 0.00019 0.02525 0.00654 0.03183 1.44897 A7 2.12725 -0.00004 -0.00062 -0.00002 -0.00079 2.12646 A8 2.15261 -0.00002 -0.00116 0.00040 -0.00095 2.15166 A9 1.72200 -0.00002 -0.00201 -0.00031 -0.00232 1.71968 A10 2.00329 0.00006 0.00180 -0.00038 0.00171 2.00501 A11 1.55489 -0.00029 -0.02549 -0.00654 -0.03212 1.52276 A12 1.41714 0.00019 0.02525 0.00654 0.03183 1.44897 A13 2.02882 0.00007 0.00154 -0.00048 0.00116 2.02999 A14 2.12757 0.00002 -0.00082 0.00045 -0.00042 2.12715 A15 2.12680 -0.00010 -0.00072 0.00003 -0.00075 2.12605 A16 2.12703 -0.00003 -0.00105 0.00048 -0.00064 2.12639 A17 2.00479 0.00008 0.00127 -0.00033 0.00097 2.00576 A18 2.15136 -0.00005 -0.00022 -0.00015 -0.00033 2.15102 A19 2.12703 -0.00003 -0.00105 0.00048 -0.00064 2.12639 A20 2.15136 -0.00005 -0.00022 -0.00015 -0.00033 2.15102 A21 2.00479 0.00008 0.00127 -0.00033 0.00097 2.00576 A22 2.02882 0.00007 0.00154 -0.00048 0.00117 2.02999 A23 2.12757 0.00002 -0.00082 0.00045 -0.00042 2.12715 A24 2.12680 -0.00010 -0.00072 0.00003 -0.00075 2.12605 A25 1.86312 0.00007 0.00161 -0.00005 0.00152 1.86464 A26 1.96020 -0.00007 0.00252 -0.00048 0.00211 1.96230 A27 1.96020 -0.00007 0.00252 -0.00048 0.00211 1.96230 A28 1.94617 0.00002 -0.00332 0.00048 -0.00277 1.94339 A29 1.94617 0.00002 -0.00332 0.00048 -0.00277 1.94339 A30 1.79007 0.00001 -0.00024 0.00007 -0.00038 1.78969 A31 1.47620 0.00014 0.02089 0.00441 0.02528 1.50148 A32 1.73077 -0.00005 0.00410 0.00018 0.00424 1.73501 A33 1.49310 -0.00021 -0.02454 -0.00571 -0.03029 1.46281 A34 2.12133 0.00010 0.00053 0.00009 0.00043 2.12176 A35 1.91239 -0.00007 -0.00002 -0.00005 0.00015 1.91254 A36 2.24938 -0.00002 -0.00047 -0.00002 -0.00055 2.24883 A37 2.24139 -0.00050 0.00086 -0.00136 -0.00044 2.24095 A38 1.90495 0.00007 0.00013 0.00001 0.00002 1.90496 A39 2.13682 0.00043 -0.00099 0.00135 0.00042 2.13724 A40 1.47620 0.00014 0.02089 0.00441 0.02528 1.50148 A41 1.73077 -0.00005 0.00410 0.00018 0.00424 1.73501 A42 1.49310 -0.00021 -0.02454 -0.00571 -0.03029 1.46281 A43 2.12133 0.00010 0.00053 0.00009 0.00043 2.12177 A44 1.91239 -0.00007 -0.00002 -0.00005 0.00015 1.91254 A45 2.24938 -0.00002 -0.00047 -0.00002 -0.00055 2.24883 A46 1.90495 0.00007 0.00013 0.00001 0.00002 1.90496 A47 2.13682 0.00043 -0.00099 0.00135 0.00042 2.13724 A48 2.24139 -0.00050 0.00086 -0.00136 -0.00044 2.24095 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 -3.13230 0.00016 0.00296 0.00030 0.00327 -3.12903 D3 -1.64669 0.00037 0.03187 0.00799 0.03989 -1.60680 D4 3.13230 -0.00016 -0.00295 -0.00031 -0.00328 3.12902 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.48561 0.00021 0.02892 0.00769 0.03663 1.52224 D7 1.64669 -0.00037 -0.03187 -0.00801 -0.03991 1.60679 D8 -1.48561 -0.00021 -0.02891 -0.00770 -0.03663 -1.52224 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -0.01375 -0.00008 -0.01235 -0.00183 -0.01416 -0.02791 D11 3.12819 -0.00006 -0.01114 -0.00208 -0.01320 3.11499 D12 3.13640 0.00006 -0.00962 -0.00156 -0.01114 3.12526 D13 -0.00485 0.00008 -0.00841 -0.00181 -0.01018 -0.01503 D14 -1.75285 0.00013 0.00613 0.00263 0.00867 -1.74418 D15 1.38909 0.00015 0.00733 0.00238 0.00963 1.39872 D16 0.67880 -0.00002 -0.00235 -0.00057 -0.00319 0.67562 D17 2.79292 0.00010 0.00079 0.00009 0.00084 2.79376 D18 -1.24412 0.00004 -0.00316 -0.00074 -0.00375 -1.24788 D19 2.81046 -0.00011 -0.00755 -0.00173 -0.00920 2.80126 D20 -1.35861 0.00001 -0.00441 -0.00106 -0.00517 -1.36378 D21 0.88754 -0.00005 -0.00835 -0.00190 -0.00977 0.87777 D22 -1.46114 -0.00002 -0.00335 -0.00154 -0.00526 -1.46640 D23 0.65298 0.00010 -0.00021 -0.00087 -0.00124 0.65174 D24 2.89912 0.00005 -0.00416 -0.00171 -0.00583 2.89329 D25 0.01374 0.00009 0.01233 0.00187 0.01419 0.02793 D26 -3.12818 0.00006 0.01117 0.00200 0.01315 -3.11503 D27 -3.13640 -0.00006 0.00961 0.00159 0.01116 -3.12524 D28 0.00486 -0.00008 0.00845 0.00172 0.01012 0.01498 D29 1.75285 -0.00013 -0.00614 -0.00260 -0.00866 1.74419 D30 -1.38908 -0.00015 -0.00730 -0.00247 -0.00969 -1.39877 D31 -0.67880 0.00002 0.00235 0.00058 0.00319 -0.67561 D32 -2.79292 -0.00010 -0.00079 -0.00008 -0.00083 -2.79375 D33 1.24412 -0.00004 0.00315 0.00075 0.00376 1.24788 D34 -2.81046 0.00011 0.00754 0.00174 0.00921 -2.80125 D35 1.35861 0.00000 0.00440 0.00108 0.00518 1.36379 D36 -0.88754 0.00005 0.00835 0.00191 0.00977 -0.87776 D37 1.46114 0.00002 0.00335 0.00155 0.00527 1.46641 D38 -0.65298 -0.00010 0.00021 0.00089 0.00124 -0.65174 D39 -2.89912 -0.00005 0.00415 0.00172 0.00584 -2.89329 D40 -0.01374 -0.00009 -0.01233 -0.00189 -0.01420 -0.02793 D41 3.13071 -0.00003 -0.01246 -0.00057 -0.01303 3.11768 D42 3.12818 -0.00006 -0.01116 -0.00201 -0.01316 3.11503 D43 -0.01056 -0.00001 -0.01130 -0.00069 -0.01199 -0.02254 D44 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00002 D45 -3.13850 0.00005 -0.00015 0.00143 0.00126 -3.13723 D46 3.13849 -0.00005 0.00014 -0.00139 -0.00124 3.13725 D47 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D48 0.01375 0.00008 0.01235 0.00182 0.01416 0.02790 D49 -3.12819 0.00006 0.01114 0.00207 0.01320 -3.11499 D50 -3.13070 0.00003 0.01247 0.00055 0.01301 -3.11769 D51 0.01054 0.00001 0.01126 0.00079 0.01205 0.02260 D52 0.66123 0.00003 0.02693 0.00423 0.03115 0.69238 D53 -1.03944 0.00001 0.00945 0.00135 0.01078 -1.02866 D54 2.11528 -0.00013 0.00837 -0.00025 0.00808 2.12336 D55 2.75160 0.00009 0.02841 0.00416 0.03261 2.78421 D56 1.05093 0.00007 0.01094 0.00128 0.01224 1.06317 D57 -2.07753 -0.00007 0.00985 -0.00031 0.00954 -2.06799 D58 -1.44693 0.00014 0.02278 0.00501 0.02781 -1.41912 D59 3.13559 0.00011 0.00531 0.00213 0.00744 -3.14016 D60 0.00712 -0.00002 0.00423 0.00053 0.00474 0.01186 D61 -0.66122 -0.00003 -0.02692 -0.00423 -0.03116 -0.69238 D62 1.03944 -0.00001 -0.00945 -0.00135 -0.01078 1.02866 D63 -2.11528 0.00013 -0.00837 0.00025 -0.00808 -2.12336 D64 -2.75160 -0.00009 -0.02841 -0.00417 -0.03261 -2.78421 D65 -1.05093 -0.00007 -0.01094 -0.00128 -0.01224 -1.06317 D66 2.07753 0.00007 -0.00985 0.00031 -0.00954 2.06799 D67 1.44693 -0.00014 -0.02278 -0.00501 -0.02781 1.41912 D68 -3.13559 -0.00011 -0.00531 -0.00213 -0.00744 3.14016 D69 -0.00712 0.00002 -0.00423 -0.00053 -0.00474 -0.01186 D70 -1.71192 0.00008 0.01034 0.00211 0.01242 -1.69950 D71 1.43750 0.00010 0.01048 0.00227 0.01270 1.45020 D72 3.12905 0.00000 -0.00294 -0.00050 -0.00342 3.12563 D73 -0.00472 0.00002 -0.00280 -0.00035 -0.00314 -0.00785 D74 0.00183 -0.00015 -0.00415 -0.00225 -0.00639 -0.00456 D75 -3.13194 -0.00013 -0.00402 -0.00210 -0.00610 -3.13804 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13433 -0.00002 -0.00012 -0.00015 -0.00027 3.13406 D78 -3.13433 0.00002 0.00012 0.00015 0.00027 -3.13406 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.43750 -0.00010 -0.01048 -0.00226 -0.01270 -1.45020 D81 1.71192 -0.00008 -0.01034 -0.00211 -0.01242 1.69950 D82 0.00472 -0.00002 0.00280 0.00035 0.00314 0.00786 D83 -3.12905 0.00000 0.00294 0.00050 0.00342 -3.12563 D84 3.13194 0.00013 0.00401 0.00210 0.00610 3.13804 D85 -0.00183 0.00015 0.00415 0.00225 0.00639 0.00456 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.152909 0.001800 NO RMS Displacement 0.034816 0.001200 NO Predicted change in Energy=-3.248101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.503500 0.255951 -0.350073 2 6 0 -2.503499 -1.077802 -0.350071 3 6 0 -3.183738 -1.868112 0.725699 4 6 0 -3.895653 -1.077624 1.781362 5 6 0 -3.895649 0.255775 1.781364 6 6 0 -3.183749 1.046262 0.725690 7 1 0 -2.005675 0.855502 -1.115882 8 1 0 -2.005674 -1.677354 -1.115880 9 1 0 -4.403624 -1.677032 2.541731 10 1 0 -4.403618 0.855184 2.541734 11 8 0 -3.161221 -3.077677 0.741147 12 8 0 -3.161196 2.255826 0.741159 13 6 0 1.000530 -0.410916 0.598805 14 1 0 0.662272 -0.410916 -0.450527 15 1 0 2.108476 -0.410913 0.578865 16 6 0 0.462948 0.771007 1.379514 17 1 0 0.667109 1.781610 1.080700 18 6 0 -0.248931 0.327554 2.439997 19 1 0 -0.748463 0.904030 3.196396 20 6 0 0.462955 -1.592844 1.379511 21 1 0 0.667121 -2.603445 1.080696 22 6 0 -0.248926 -1.149396 2.439996 23 1 0 -0.748454 -1.725877 3.196394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333753 0.000000 3 C 2.476217 1.498197 0.000000 4 C 2.873939 2.545800 1.498706 0.000000 5 C 2.545800 2.873939 2.476316 1.333399 0.000000 6 C 1.498197 2.476217 2.914374 2.476316 1.498706 7 H 1.092591 2.138214 3.492467 3.962703 3.510799 8 H 2.138214 1.092591 2.194456 3.510799 3.962703 9 H 3.963512 3.511705 2.196044 1.093383 2.138210 10 H 3.511705 3.963512 3.493198 2.138210 1.093383 11 O 3.568814 2.371255 1.209873 2.371002 3.568380 12 O 2.371255 3.568813 4.124029 3.568380 2.371002 13 C 3.690977 3.690978 4.432563 5.080901 5.080894 14 H 3.236807 3.236809 4.277700 5.118643 5.118638 15 H 4.751627 4.751628 5.491131 6.159551 6.159545 16 C 3.472257 3.899919 4.548708 4.751455 4.407302 17 H 3.798357 4.502899 5.317473 5.430005 4.861879 18 C 3.587854 3.852607 4.046339 3.963194 3.706413 19 H 4.009689 4.425522 4.440685 3.979207 3.511030 20 C 3.899918 3.472257 3.715052 4.407312 4.751453 21 H 4.502898 3.798356 3.936477 4.861890 5.430004 22 C 3.852608 3.587854 3.473973 3.706423 3.963192 23 H 4.425524 4.009688 3.472056 3.511042 3.979207 6 7 8 9 10 6 C 0.000000 7 H 2.194455 0.000000 8 H 3.492467 2.532856 0.000000 9 H 3.493198 5.053912 4.373589 0.000000 10 H 2.196044 4.373589 5.053912 2.532217 0.000000 11 O 4.124030 4.500415 2.597064 2.597590 4.500340 12 O 1.209873 2.597064 4.500415 4.500340 2.597591 13 C 4.432568 3.685272 3.685277 5.880722 5.880714 14 H 4.277702 3.027285 3.027292 6.018302 6.018295 15 H 5.491135 4.626252 4.626258 6.918334 6.918325 16 C 3.715057 3.511159 4.279668 5.570204 5.004129 17 H 3.936480 3.581400 4.892153 6.309450 5.357719 18 C 3.473981 4.001144 4.444104 4.614129 4.189292 19 H 3.472066 4.492069 5.180719 4.522242 3.713641 20 C 4.548715 4.279663 3.511160 5.004141 5.570200 21 H 5.317480 4.892147 3.581399 5.357735 6.309449 22 C 4.046350 4.444103 4.001144 4.189304 4.614126 23 H 4.440698 5.180719 4.492067 3.713655 4.522243 11 12 13 14 15 11 O 0.000000 12 O 5.333503 0.000000 13 C 4.944901 4.944870 0.000000 14 H 4.811528 4.811501 1.102504 0.000000 15 H 5.908271 5.908238 1.108125 1.775149 0.000000 16 C 5.324893 3.968199 1.515072 2.187629 2.178471 17 H 6.195488 3.872479 2.269485 2.674294 2.671429 18 C 4.791985 3.884015 2.344457 3.119416 3.092978 19 H 5.263425 3.698219 3.396401 4.125446 4.091778 20 C 3.968235 5.324869 1.515072 2.187629 2.178471 21 H 3.872518 6.195467 2.269485 2.674294 2.671429 22 C 3.884046 4.791963 2.344457 3.119416 3.092978 23 H 3.698249 5.263408 3.396401 4.125446 4.091777 16 17 18 19 20 16 C 0.000000 17 H 1.073447 0.000000 18 C 1.352053 2.191141 0.000000 19 H 2.187755 2.692612 1.074243 0.000000 20 C 2.363851 3.393804 2.306369 3.317075 0.000000 21 H 3.393804 4.385055 3.358215 4.333872 1.073447 22 C 2.306369 3.358215 1.476950 2.244602 1.352053 23 H 3.317074 4.333872 2.244602 2.629908 2.187755 21 22 23 21 H 0.000000 22 C 2.191141 0.000000 23 H 2.692612 1.074243 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.844739 -0.666878 -1.334806 2 6 0 0.844748 0.666875 -1.334802 3 6 0 1.397032 1.457178 -0.188069 4 6 0 1.983078 0.666683 0.942324 5 6 0 1.983063 -0.666716 0.942323 6 6 0 1.397020 -1.457196 -0.188082 7 1 0 0.438090 -1.266424 -2.152692 8 1 0 0.438109 1.266432 -2.152685 9 1 0 2.400429 1.266087 1.755970 10 1 0 2.400402 -1.266130 1.755967 11 8 0 1.372900 2.666743 -0.175305 12 8 0 1.372832 -2.666760 -0.175305 13 6 0 -2.745035 0.000017 -0.794356 14 1 0 -2.288580 0.000015 -1.797932 15 1 0 -3.843371 0.000023 -0.941323 16 6 0 -2.300617 -1.181912 0.042891 17 1 0 -2.469142 -2.192512 -0.277382 18 6 0 -1.715150 -0.738465 1.178070 19 1 0 -1.305736 -1.314946 1.986801 20 6 0 -2.300604 1.181940 0.042892 21 1 0 -2.469118 2.192543 -0.277380 22 6 0 -1.715143 0.738486 1.178071 23 1 0 -1.305723 1.314962 1.986803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0098602 0.7336342 0.5490062 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.0204929663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000802 0.000005 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.548192684488E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0001 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 -0.000021166 0.000015633 0.000009068 2 6 -0.000018930 -0.000015518 0.000010561 3 6 0.000349626 -0.000616913 0.000030330 4 6 -0.000038902 -0.000308524 0.000153566 5 6 -0.000042490 0.000308602 0.000151185 6 6 0.000356382 0.000616702 0.000034800 7 1 -0.000044457 0.000070259 -0.000149875 8 1 -0.000044295 -0.000070271 -0.000149737 9 1 0.000029255 0.000030296 -0.000061855 10 1 0.000029340 -0.000030300 -0.000061795 11 8 -0.000037382 0.000373007 0.000018274 12 8 -0.000039596 -0.000372954 0.000016816 13 6 0.000860335 -0.000000003 0.000570881 14 1 -0.000314267 0.000000006 -0.000353294 15 1 -0.000578727 0.000000001 -0.000087754 16 6 0.000641184 0.000695144 -0.000579894 17 1 -0.000206261 -0.000062528 0.000033070 18 6 -0.000679667 -0.001460227 0.000514245 19 1 0.000022453 0.000495434 -0.000032989 20 6 0.000641258 -0.000695170 -0.000579799 21 1 -0.000206222 0.000062558 0.000033067 22 6 -0.000679971 0.001460187 0.000514084 23 1 0.000022500 -0.000495420 -0.000032954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001460227 RMS 0.000417130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899322 RMS 0.000176235 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -8.22D-05 DEPred=-3.25D-05 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 3.5744D+00 6.1619D-01 Trust test= 2.53D+00 RLast= 2.05D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00099 0.00444 0.00557 0.00974 0.00983 Eigenvalues --- 0.01659 0.01706 0.01830 0.02053 0.02174 Eigenvalues --- 0.02234 0.02320 0.02798 0.03125 0.03209 Eigenvalues --- 0.03359 0.03388 0.03940 0.04725 0.05342 Eigenvalues --- 0.05677 0.06895 0.07057 0.07673 0.08036 Eigenvalues --- 0.08102 0.08151 0.09158 0.11659 0.12596 Eigenvalues --- 0.14284 0.15391 0.15999 0.16000 0.16196 Eigenvalues --- 0.16561 0.18186 0.22499 0.24947 0.25000 Eigenvalues --- 0.27140 0.28748 0.32213 0.32356 0.33831 Eigenvalues --- 0.34163 0.34319 0.34702 0.34883 0.35121 Eigenvalues --- 0.35214 0.35257 0.35298 0.35435 0.35465 Eigenvalues --- 0.36269 0.38740 0.39135 0.49205 0.73971 Eigenvalues --- 0.80504 0.92229 0.96512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.11157811D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.43627 -1.57880 -0.41043 1.01825 -0.46529 Iteration 1 RMS(Cart)= 0.05061535 RMS(Int)= 0.00085874 Iteration 2 RMS(Cart)= 0.00127380 RMS(Int)= 0.00027925 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00027925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52043 0.00017 0.00167 -0.00158 0.00038 2.52081 R2 2.83118 0.00004 -0.00050 0.00028 -0.00007 2.83111 R3 2.06470 0.00012 -0.00015 0.00009 -0.00006 2.06464 R4 6.56162 -0.00021 0.11637 0.00620 0.12257 6.68419 R5 2.83118 0.00004 -0.00050 0.00028 -0.00007 2.83111 R6 2.06470 0.00012 -0.00015 0.00009 -0.00006 2.06464 R7 6.56162 -0.00021 0.11637 0.00620 0.12257 6.68418 R8 2.83214 0.00012 -0.00050 0.00080 0.00015 2.83229 R9 2.28633 -0.00037 0.00038 -0.00017 0.00021 2.28654 R10 2.51976 0.00038 -0.00006 0.00119 0.00083 2.52059 R11 2.06619 -0.00007 -0.00035 0.00024 -0.00010 2.06609 R12 2.83214 0.00012 -0.00050 0.00080 0.00015 2.83229 R13 2.06619 -0.00007 -0.00035 0.00024 -0.00010 2.06609 R14 2.28633 -0.00037 0.00038 -0.00017 0.00021 2.28654 R15 2.08343 0.00043 -0.00131 0.00092 -0.00038 2.08305 R16 2.09405 -0.00058 0.00118 -0.00085 0.00033 2.09438 R17 2.86307 0.00008 -0.00028 0.00023 -0.00023 2.86284 R18 2.86307 0.00008 -0.00028 0.00023 -0.00023 2.86284 R19 2.02852 -0.00011 0.00003 -0.00004 -0.00001 2.02851 R20 2.55501 0.00090 -0.00030 0.00101 0.00079 2.55580 R21 2.03002 0.00023 0.00022 0.00025 0.00047 2.03049 R22 2.79103 -0.00043 -0.00146 -0.00017 -0.00140 2.78963 R23 2.02852 -0.00011 0.00003 -0.00004 -0.00001 2.02851 R24 2.55501 0.00090 -0.00030 0.00101 0.00079 2.55580 R25 2.03002 0.00023 0.00022 0.00025 0.00047 2.03049 A1 2.12646 0.00007 -0.00084 0.00063 -0.00055 2.12591 A2 2.15166 -0.00002 -0.00103 0.00021 -0.00132 2.15033 A3 1.71968 0.00001 -0.00292 0.00008 -0.00286 1.71681 A4 2.00501 -0.00005 0.00187 -0.00084 0.00185 2.00686 A5 1.52277 -0.00030 -0.04009 -0.00718 -0.04744 1.47533 A6 1.44897 0.00019 0.04090 0.00771 0.04863 1.49760 A7 2.12646 0.00007 -0.00084 0.00063 -0.00055 2.12591 A8 2.15166 -0.00002 -0.00103 0.00021 -0.00132 2.15033 A9 1.71968 0.00001 -0.00293 0.00008 -0.00286 1.71682 A10 2.00501 -0.00005 0.00187 -0.00084 0.00185 2.00686 A11 1.52276 -0.00030 -0.04009 -0.00716 -0.04742 1.47534 A12 1.44897 0.00019 0.04090 0.00771 0.04863 1.49760 A13 2.02999 -0.00008 0.00096 -0.00060 0.00067 2.03065 A14 2.12715 0.00008 -0.00019 0.00028 -0.00006 2.12709 A15 2.12605 0.00000 -0.00078 0.00032 -0.00061 2.12544 A16 2.12639 0.00001 -0.00048 -0.00006 -0.00069 2.12570 A17 2.00576 -0.00002 0.00085 -0.00044 0.00049 2.00625 A18 2.15102 0.00001 -0.00037 0.00050 0.00020 2.15123 A19 2.12639 0.00001 -0.00048 -0.00006 -0.00069 2.12570 A20 2.15102 0.00001 -0.00037 0.00050 0.00020 2.15123 A21 2.00576 -0.00002 0.00085 -0.00044 0.00049 2.00625 A22 2.02999 -0.00008 0.00096 -0.00060 0.00067 2.03065 A23 2.12715 0.00008 -0.00019 0.00028 -0.00006 2.12709 A24 2.12605 0.00000 -0.00078 0.00032 -0.00061 2.12544 A25 1.86464 0.00004 0.00187 -0.00087 0.00093 1.86557 A26 1.96230 -0.00008 0.00232 -0.00122 0.00125 1.96355 A27 1.96230 -0.00008 0.00232 -0.00122 0.00125 1.96355 A28 1.94339 0.00001 -0.00314 0.00145 -0.00157 1.94183 A29 1.94339 0.00001 -0.00314 0.00145 -0.00157 1.94183 A30 1.78969 0.00010 -0.00049 0.00053 -0.00043 1.78926 A31 1.50148 0.00005 0.03090 0.00367 0.03447 1.53595 A32 1.73501 -0.00001 0.00539 0.00213 0.00742 1.74243 A33 1.46281 -0.00017 -0.03809 -0.00624 -0.04437 1.41844 A34 2.12176 0.00008 0.00093 0.00028 0.00076 2.12253 A35 1.91254 -0.00008 0.00014 -0.00043 0.00023 1.91277 A36 2.24883 -0.00001 -0.00101 0.00016 -0.00095 2.24788 A37 2.24095 -0.00046 -0.00178 -0.00109 -0.00272 2.23823 A38 1.90496 0.00003 0.00007 0.00017 -0.00005 1.90491 A39 2.13724 0.00043 0.00171 0.00091 0.00277 2.14001 A40 1.50148 0.00005 0.03090 0.00366 0.03447 1.53595 A41 1.73501 -0.00001 0.00539 0.00213 0.00742 1.74243 A42 1.46281 -0.00017 -0.03809 -0.00624 -0.04437 1.41844 A43 2.12177 0.00008 0.00093 0.00028 0.00076 2.12253 A44 1.91254 -0.00008 0.00014 -0.00043 0.00023 1.91277 A45 2.24883 -0.00001 -0.00101 0.00016 -0.00095 2.24788 A46 1.90496 0.00003 0.00007 0.00017 -0.00005 1.90491 A47 2.13724 0.00043 0.00171 0.00091 0.00277 2.14001 A48 2.24095 -0.00046 -0.00178 -0.00109 -0.00272 2.23823 D1 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00002 D2 -3.12903 0.00010 0.00262 -0.00095 0.00171 -3.12733 D3 -1.60680 0.00033 0.04974 0.00840 0.05818 -1.54862 D4 3.12902 -0.00010 -0.00263 0.00101 -0.00166 3.12736 D5 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 D6 1.52224 0.00023 0.04711 0.00936 0.05648 1.57872 D7 1.60679 -0.00033 -0.04975 -0.00834 -0.05814 1.54865 D8 -1.52224 -0.00023 -0.04712 -0.00933 -0.05646 -1.57870 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 -0.02791 -0.00004 -0.01643 -0.00117 -0.01757 -0.04548 D11 3.11499 -0.00005 -0.01650 -0.00054 -0.01702 3.09797 D12 3.12526 0.00005 -0.01400 -0.00206 -0.01599 3.10927 D13 -0.01503 0.00004 -0.01408 -0.00143 -0.01543 -0.03046 D14 -1.74418 0.00013 0.01203 0.00317 0.01506 -1.72912 D15 1.39872 0.00011 0.01195 0.00379 0.01561 1.41433 D16 0.67562 -0.00006 -0.00402 -0.00086 -0.00546 0.67015 D17 2.79376 0.00003 0.00142 0.00003 0.00138 2.79514 D18 -1.24788 0.00001 -0.00459 -0.00061 -0.00483 -1.25270 D19 2.80126 -0.00003 -0.01123 -0.00127 -0.01222 2.78904 D20 -1.36378 0.00006 -0.00579 -0.00039 -0.00537 -1.36915 D21 0.87777 0.00004 -0.01180 -0.00102 -0.01158 0.86619 D22 -1.46640 -0.00005 -0.00693 -0.00184 -0.00971 -1.47612 D23 0.65174 0.00004 -0.00150 -0.00095 -0.00287 0.64887 D24 2.89329 0.00001 -0.00751 -0.00159 -0.00908 2.88421 D25 0.02793 0.00004 0.01646 0.00105 0.01749 0.04542 D26 -3.11503 0.00005 0.01643 0.00079 0.01719 -3.09784 D27 -3.12524 -0.00005 0.01403 0.00197 0.01592 -3.10932 D28 0.01498 -0.00004 0.01399 0.00171 0.01563 0.03061 D29 1.74419 -0.00013 -0.01200 -0.00326 -0.01512 1.72907 D30 -1.39877 -0.00011 -0.01203 -0.00352 -0.01542 -1.41419 D31 -0.67561 0.00006 0.00403 0.00081 0.00543 -0.67018 D32 -2.79375 -0.00003 -0.00141 -0.00007 -0.00141 -2.79517 D33 1.24788 -0.00001 0.00461 0.00057 0.00480 1.25268 D34 -2.80125 0.00003 0.01124 0.00122 0.01218 -2.78907 D35 1.36379 -0.00006 0.00580 0.00034 0.00534 1.36913 D36 -0.87776 -0.00004 0.01182 0.00098 0.01155 -0.86621 D37 1.46641 0.00005 0.00695 0.00179 0.00968 1.47609 D38 -0.65174 -0.00004 0.00151 0.00091 0.00284 -0.64890 D39 -2.89329 -0.00001 0.00752 0.00155 0.00905 -2.88424 D40 -0.02793 -0.00004 -0.01647 -0.00100 -0.01746 -0.04539 D41 3.11768 -0.00002 -0.01537 -0.00186 -0.01723 3.10045 D42 3.11503 -0.00005 -0.01644 -0.00075 -0.01716 3.09786 D43 -0.02254 -0.00003 -0.01534 -0.00160 -0.01693 -0.03948 D44 0.00002 0.00000 0.00004 -0.00011 -0.00008 -0.00006 D45 -3.13723 0.00002 0.00118 -0.00091 0.00026 -3.13697 D46 3.13725 -0.00002 -0.00116 0.00081 -0.00033 3.13692 D47 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 D48 0.02790 0.00004 0.01642 0.00119 0.01759 0.04549 D49 -3.11499 0.00005 0.01649 0.00057 0.01704 -3.09796 D50 -3.11769 0.00002 0.01535 0.00193 0.01727 -3.10042 D51 0.02260 0.00003 0.01543 0.00130 0.01672 0.03932 D52 0.69238 0.00001 0.03752 0.00300 0.04053 0.73291 D53 -1.02866 -0.00001 0.01238 -0.00175 0.01058 -1.01808 D54 2.12336 -0.00014 0.00820 -0.00226 0.00586 2.12922 D55 2.78421 0.00001 0.03933 0.00207 0.04148 2.82569 D56 1.06317 -0.00001 0.01418 -0.00268 0.01153 1.07470 D57 -2.06799 -0.00014 0.01000 -0.00319 0.00681 -2.06118 D58 -1.41912 0.00009 0.03387 0.00475 0.03867 -1.38046 D59 -3.14016 0.00007 0.00872 0.00000 0.00871 -3.13145 D60 0.01186 -0.00006 0.00455 -0.00051 0.00399 0.01585 D61 -0.69238 -0.00001 -0.03753 -0.00299 -0.04053 -0.73291 D62 1.02866 0.00001 -0.01238 0.00175 -0.01058 1.01808 D63 -2.12336 0.00014 -0.00820 0.00226 -0.00585 -2.12922 D64 -2.78421 -0.00001 -0.03933 -0.00206 -0.04148 -2.82569 D65 -1.06317 0.00001 -0.01418 0.00268 -0.01153 -1.07470 D66 2.06799 0.00014 -0.01001 0.00320 -0.00681 2.06119 D67 1.41912 -0.00009 -0.03387 -0.00474 -0.03866 1.38046 D68 3.14016 -0.00007 -0.00872 0.00000 -0.00871 3.13145 D69 -0.01186 0.00006 -0.00455 0.00052 -0.00399 -0.01585 D70 -1.69950 0.00005 0.01648 0.00176 0.01816 -1.68134 D71 1.45020 0.00004 0.01597 0.00202 0.01789 1.46809 D72 3.12563 0.00005 -0.00250 0.00007 -0.00238 3.12325 D73 -0.00785 0.00004 -0.00301 0.00034 -0.00265 -0.01050 D74 -0.00456 -0.00009 -0.00709 -0.00049 -0.00755 -0.01211 D75 -3.13804 -0.00010 -0.00760 -0.00023 -0.00782 3.13732 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D77 3.13406 0.00000 0.00047 -0.00026 0.00022 3.13428 D78 -3.13406 0.00000 -0.00047 0.00026 -0.00022 -3.13428 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.45020 -0.00004 -0.01596 -0.00203 -0.01789 -1.46810 D81 1.69950 -0.00005 -0.01648 -0.00175 -0.01815 1.68135 D82 0.00786 -0.00004 0.00302 -0.00035 0.00264 0.01050 D83 -3.12563 -0.00005 0.00250 -0.00007 0.00238 -3.12325 D84 3.13804 0.00010 0.00760 0.00022 0.00781 -3.13733 D85 0.00456 0.00009 0.00709 0.00049 0.00755 0.01211 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.198419 0.001800 NO RMS Displacement 0.050684 0.001200 NO Predicted change in Energy=-4.488271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552991 0.256064 -0.384677 2 6 0 -2.552989 -1.077890 -0.384686 3 6 0 -3.172658 -1.867488 0.727533 4 6 0 -3.845228 -1.077849 1.809418 5 6 0 -3.845247 0.255991 1.809415 6 6 0 -3.172635 1.045645 0.727568 7 1 0 -2.096745 0.854396 -1.176842 8 1 0 -2.096736 -1.676211 -1.176855 9 1 0 -4.324326 -1.677418 2.588102 10 1 0 -4.324355 0.855549 2.588102 11 8 0 -3.134341 -3.076634 0.751097 12 8 0 -3.134437 2.254796 0.751080 13 6 0 1.045215 -0.410930 0.635597 14 1 0 0.767271 -0.410932 -0.431088 15 1 0 2.152633 -0.410937 0.679775 16 6 0 0.465570 0.770704 1.385817 17 1 0 0.678876 1.781621 1.094575 18 6 0 -0.299527 0.327188 2.409093 19 1 0 -0.836178 0.906314 3.137895 20 6 0 0.465556 -1.592553 1.385825 21 1 0 0.678851 -2.603475 1.094590 22 6 0 -0.299539 -1.149022 2.409096 23 1 0 -0.836197 -1.728136 3.137901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333954 0.000000 3 C 2.475980 1.498161 0.000000 4 C 2.874588 2.546365 1.498785 0.000000 5 C 2.546364 2.874587 2.476290 1.333840 0.000000 6 C 1.498161 2.475978 2.913134 2.476289 1.498785 7 H 1.092559 2.137615 3.491832 3.963396 3.511849 8 H 2.137615 1.092559 2.195652 3.511849 3.963395 9 H 3.964013 3.512056 2.196402 1.093328 2.138677 10 H 3.512055 3.964012 3.493287 2.138677 1.093328 11 O 3.568589 2.371277 1.209982 2.370769 3.568167 12 O 2.371277 3.568591 4.122529 3.568168 2.370769 13 C 3.799069 3.799064 4.463234 5.073368 5.073387 14 H 3.386912 3.386903 4.357407 5.171054 5.171070 15 H 4.870405 4.870399 5.521100 6.139642 6.139662 16 C 3.537119 3.957737 4.542037 4.709519 4.362054 17 H 3.867877 4.561794 5.318367 5.399545 4.827653 18 C 3.590029 3.854548 3.987371 3.860795 3.596778 19 H 3.972252 4.392389 4.354648 3.841372 3.352951 20 C 3.957738 3.537118 3.707497 4.362019 4.709519 21 H 4.561797 3.867876 3.938341 4.827609 5.399536 22 C 3.854541 3.590031 3.405681 3.596748 3.860794 23 H 4.392379 3.972256 3.359813 3.352911 3.841357 6 7 8 9 10 6 C 0.000000 7 H 2.195653 0.000000 8 H 3.491831 2.530607 0.000000 9 H 3.493286 5.054404 4.374592 0.000000 10 H 2.196402 4.374591 5.054403 2.532966 0.000000 11 O 4.122524 4.499617 2.599001 2.597779 4.500309 12 O 1.209982 2.599001 4.499618 4.500310 2.597777 13 C 4.463219 3.841601 3.841585 5.852199 5.852223 14 H 4.357403 3.218663 3.218639 6.053417 6.053440 15 H 5.521086 4.806798 4.806780 6.869984 6.870012 16 C 3.707482 3.624870 4.372653 5.511978 4.939237 17 H 3.938336 3.704477 4.981969 6.263194 5.302881 18 C 3.405651 4.045599 4.483591 4.499944 4.063305 19 H 3.359780 4.495406 5.184159 4.375514 3.531604 20 C 4.542007 4.372666 3.624868 4.939195 5.511980 21 H 5.318339 4.981988 3.704479 5.302824 6.263185 22 C 3.987328 4.483591 4.045602 4.063270 4.499943 23 H 4.354597 5.184155 4.495417 3.531558 4.375495 11 12 13 14 15 11 O 0.000000 12 O 5.331430 0.000000 13 C 4.958629 4.958721 0.000000 14 H 4.870945 4.871032 1.102302 0.000000 15 H 5.921412 5.921513 1.108299 1.775738 0.000000 16 C 5.306999 3.945309 1.514952 2.188249 2.177373 17 H 6.185567 3.857880 2.269834 2.672593 2.674197 18 C 4.729813 3.808069 2.344875 3.122421 3.090058 19 H 5.180949 3.577329 3.396507 4.128417 4.087846 20 C 3.945203 5.307066 1.514952 2.188249 2.177373 21 H 3.857758 6.185625 2.269834 2.672593 2.674196 22 C 3.807985 4.729867 2.344875 3.122420 3.090059 23 H 3.577254 5.180982 3.396508 4.128416 4.087848 16 17 18 19 20 16 C 0.000000 17 H 1.073440 0.000000 18 C 1.352470 2.191029 0.000000 19 H 2.186941 2.690112 1.074491 0.000000 20 C 2.363258 3.393433 2.306044 3.317921 0.000000 21 H 3.393433 4.385096 3.357667 4.334631 1.073440 22 C 2.306045 3.357668 1.476210 2.245782 1.352470 23 H 3.317921 4.334631 2.245782 2.634451 2.186941 21 22 23 21 H 0.000000 22 C 2.191029 0.000000 23 H 2.690113 1.074491 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903693 -0.666970 -1.361420 2 6 0 0.903669 0.666983 -1.361430 3 6 0 1.388831 1.456592 -0.184305 4 6 0 1.930111 0.666963 0.968889 5 6 0 1.930154 -0.666877 0.968890 6 6 0 1.388857 -1.456542 -0.184271 7 1 0 0.543352 -1.265310 -2.201557 8 1 0 0.543299 1.265297 -2.201573 9 1 0 2.314726 1.266540 1.798314 10 1 0 2.314800 -1.266427 1.798320 11 8 0 1.347996 2.665737 -0.165391 12 8 0 1.348190 -2.665693 -0.165392 13 6 0 -2.789237 -0.000042 -0.769479 14 1 0 -2.388307 -0.000034 -1.796283 15 1 0 -3.894210 -0.000056 -0.855273 16 6 0 -2.301401 -1.181668 0.043452 17 1 0 -2.479120 -2.192588 -0.270762 18 6 0 -1.661391 -0.738139 1.149274 19 1 0 -1.213757 -1.317256 1.935899 20 6 0 -2.301431 1.181590 0.043460 21 1 0 -2.479177 2.192508 -0.270748 22 6 0 -1.661406 0.738071 1.149278 23 1 0 -1.213787 1.317195 1.935906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0085244 0.7398078 0.5531369 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 415.4383289952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 0.001811 -0.000015 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.540727209915E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0001 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 0.000079439 -0.000333332 0.000126138 2 6 0.000072350 0.000332838 0.000121908 3 6 0.000304311 -0.000868806 0.000015511 4 6 -0.000043140 0.000293529 0.000049380 5 6 -0.000032197 -0.000293876 0.000055975 6 6 0.000283426 0.000869744 0.000003091 7 1 -0.000112090 0.000201561 -0.000093432 8 1 -0.000112581 -0.000201530 -0.000093807 9 1 0.000070847 0.000044626 -0.000078673 10 1 0.000070601 -0.000044615 -0.000078831 11 8 -0.000048204 0.000467235 -0.000011304 12 8 -0.000041360 -0.000467431 -0.000007248 13 6 0.000699714 0.000000030 0.000818528 14 1 -0.000313440 -0.000000034 -0.000408580 15 1 -0.000561100 0.000000005 -0.000258988 16 6 0.000276723 0.000620731 -0.000449628 17 1 0.000009222 -0.000071403 0.000111710 18 6 -0.000442233 -0.000903240 0.000296270 19 1 -0.000002211 0.000262535 -0.000038264 20 6 0.000276595 -0.000620655 -0.000449895 21 1 0.000009083 0.000071300 0.000111678 22 6 -0.000441400 0.000903373 0.000296822 23 1 -0.000002357 -0.000262585 -0.000038363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903373 RMS 0.000345368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578788 RMS 0.000140973 Search for a local minimum. Step number 18 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 16 17 18 DE= -7.47D-05 DEPred=-4.49D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-01 DXNew= 3.5744D+00 8.3587D-01 Trust test= 1.66D+00 RLast= 2.79D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00065 0.00450 0.00546 0.00971 0.00983 Eigenvalues --- 0.01670 0.01706 0.01840 0.02053 0.02174 Eigenvalues --- 0.02251 0.02331 0.02791 0.03116 0.03201 Eigenvalues --- 0.03355 0.03395 0.03614 0.04520 0.05447 Eigenvalues --- 0.05652 0.06886 0.07021 0.07687 0.08116 Eigenvalues --- 0.08158 0.08173 0.09172 0.11436 0.12757 Eigenvalues --- 0.14144 0.15419 0.15999 0.16000 0.16035 Eigenvalues --- 0.16464 0.18138 0.22493 0.24949 0.25000 Eigenvalues --- 0.27195 0.28806 0.32205 0.32368 0.33822 Eigenvalues --- 0.34158 0.34287 0.34712 0.34981 0.35121 Eigenvalues --- 0.35257 0.35289 0.35304 0.35435 0.35465 Eigenvalues --- 0.36219 0.38028 0.39090 0.49392 0.74101 Eigenvalues --- 0.80017 0.92229 0.94819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.05484766D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45752 -1.82418 -0.90510 2.33250 -1.06074 Iteration 1 RMS(Cart)= 0.05105935 RMS(Int)= 0.00081916 Iteration 2 RMS(Cart)= 0.00125296 RMS(Int)= 0.00021010 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00021010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52081 0.00004 -0.00018 0.00042 0.00043 2.52124 R2 2.83111 -0.00002 0.00064 -0.00075 0.00000 2.83112 R3 2.06464 0.00013 0.00060 -0.00020 0.00040 2.06503 R4 6.68419 -0.00022 0.11361 0.00650 0.12011 6.80430 R5 2.83111 -0.00002 0.00064 -0.00075 0.00000 2.83112 R6 2.06464 0.00013 0.00060 -0.00020 0.00040 2.06503 R7 6.68418 -0.00022 0.11361 0.00652 0.12013 6.80431 R8 2.83229 0.00006 0.00076 -0.00039 0.00025 2.83254 R9 2.28654 -0.00047 -0.00054 0.00007 -0.00047 2.28607 R10 2.52059 -0.00016 -0.00004 -0.00031 -0.00058 2.52002 R11 2.06609 -0.00011 -0.00021 -0.00021 -0.00042 2.06567 R12 2.83229 0.00006 0.00076 -0.00039 0.00025 2.83255 R13 2.06609 -0.00011 -0.00021 -0.00021 -0.00042 2.06567 R14 2.28654 -0.00047 -0.00054 0.00007 -0.00047 2.28607 R15 2.08305 0.00047 0.00137 0.00049 0.00186 2.08491 R16 2.09438 -0.00057 -0.00131 -0.00048 -0.00178 2.09260 R17 2.86284 0.00008 -0.00086 0.00075 -0.00028 2.86257 R18 2.86284 0.00008 -0.00085 0.00075 -0.00028 2.86256 R19 2.02851 -0.00010 -0.00050 0.00026 -0.00024 2.02827 R20 2.55580 0.00058 0.00130 -0.00046 0.00093 2.55672 R21 2.03049 0.00012 0.00013 0.00027 0.00040 2.03089 R22 2.78963 -0.00024 -0.00108 -0.00060 -0.00143 2.78821 R23 2.02851 -0.00010 -0.00050 0.00026 -0.00024 2.02827 R24 2.55580 0.00058 0.00130 -0.00046 0.00093 2.55672 R25 2.03049 0.00012 0.00013 0.00027 0.00040 2.03089 A1 2.12591 0.00009 0.00007 0.00006 -0.00011 2.12580 A2 2.15033 0.00003 -0.00060 0.00105 0.00005 2.15039 A3 1.71681 0.00003 -0.00263 0.00001 -0.00262 1.71419 A4 2.00686 -0.00013 0.00055 -0.00112 0.00008 2.00694 A5 1.47533 -0.00024 -0.04412 -0.00467 -0.04880 1.42653 A6 1.49760 0.00015 0.04868 0.00351 0.05207 1.54967 A7 2.12591 0.00009 0.00007 0.00005 -0.00012 2.12579 A8 2.15033 0.00003 -0.00060 0.00105 0.00005 2.15039 A9 1.71682 0.00003 -0.00263 0.00000 -0.00263 1.71418 A10 2.00686 -0.00013 0.00055 -0.00111 0.00008 2.00695 A11 1.47534 -0.00024 -0.04410 -0.00474 -0.04886 1.42648 A12 1.49760 0.00015 0.04868 0.00352 0.05208 1.54968 A13 2.03065 -0.00021 -0.00074 -0.00021 -0.00068 2.02997 A14 2.12709 0.00012 0.00062 0.00010 0.00059 2.12767 A15 2.12544 0.00009 0.00012 0.00011 0.00009 2.12554 A16 2.12570 0.00012 0.00001 0.00012 0.00004 2.12574 A17 2.00625 -0.00008 -0.00076 0.00046 -0.00026 2.00600 A18 2.15123 -0.00004 0.00075 -0.00059 0.00021 2.15143 A19 2.12570 0.00012 0.00001 0.00013 0.00004 2.12574 A20 2.15123 -0.00004 0.00075 -0.00059 0.00021 2.15143 A21 2.00625 -0.00008 -0.00076 0.00046 -0.00026 2.00600 A22 2.03065 -0.00021 -0.00074 -0.00021 -0.00068 2.02997 A23 2.12709 0.00012 0.00062 0.00010 0.00059 2.12767 A24 2.12544 0.00009 0.00012 0.00011 0.00009 2.12554 A25 1.86557 0.00001 -0.00082 0.00007 -0.00078 1.86478 A26 1.96355 -0.00007 -0.00037 -0.00145 -0.00178 1.96177 A27 1.96355 -0.00007 -0.00037 -0.00145 -0.00178 1.96177 A28 1.94183 0.00000 0.00095 0.00109 0.00212 1.94394 A29 1.94183 0.00000 0.00095 0.00109 0.00212 1.94394 A30 1.78926 0.00013 -0.00027 0.00069 0.00025 1.78951 A31 1.53595 -0.00003 0.03112 0.00023 0.03122 1.56717 A32 1.74243 0.00004 0.00995 0.00218 0.01219 1.75462 A33 1.41844 -0.00010 -0.04231 -0.00313 -0.04541 1.37303 A34 2.12253 0.00008 -0.00020 0.00141 0.00066 2.12319 A35 1.91277 -0.00011 0.00043 -0.00100 -0.00029 1.91248 A36 2.24788 0.00003 -0.00022 -0.00040 -0.00036 2.24751 A37 2.23823 -0.00026 -0.00248 -0.00084 -0.00323 2.23500 A38 1.90491 0.00005 -0.00033 0.00068 0.00017 1.90509 A39 2.14001 0.00022 0.00281 0.00015 0.00305 2.14306 A40 1.53595 -0.00003 0.03112 0.00025 0.03123 1.56718 A41 1.74243 0.00004 0.00995 0.00219 0.01219 1.75462 A42 1.41844 -0.00010 -0.04230 -0.00314 -0.04541 1.37303 A43 2.12253 0.00008 -0.00020 0.00141 0.00066 2.12319 A44 1.91277 -0.00011 0.00043 -0.00100 -0.00029 1.91248 A45 2.24788 0.00003 -0.00022 -0.00041 -0.00036 2.24751 A46 1.90491 0.00005 -0.00033 0.00069 0.00017 1.90509 A47 2.14001 0.00022 0.00281 0.00015 0.00305 2.14306 A48 2.23823 -0.00026 -0.00248 -0.00084 -0.00323 2.23500 D1 0.00002 0.00000 0.00004 -0.00015 -0.00011 -0.00008 D2 -3.12733 0.00005 -0.00297 0.00106 -0.00188 -3.12920 D3 -1.54862 0.00025 0.05379 0.00546 0.05928 -1.48934 D4 3.12736 -0.00005 0.00303 -0.00126 0.00173 3.12909 D5 0.00001 0.00000 0.00002 -0.00005 -0.00004 -0.00003 D6 1.57872 0.00020 0.05678 0.00435 0.06111 1.63983 D7 1.54865 -0.00025 -0.05373 -0.00566 -0.05942 1.48923 D8 -1.57870 -0.00020 -0.05675 -0.00445 -0.06119 -1.63989 D9 0.00001 0.00000 0.00001 -0.00005 -0.00004 -0.00003 D10 -0.04548 -0.00002 -0.01501 -0.00059 -0.01563 -0.06110 D11 3.09797 -0.00003 -0.01488 -0.00016 -0.01507 3.08290 D12 3.10927 0.00003 -0.01774 0.00042 -0.01732 3.09195 D13 -0.03046 0.00002 -0.01761 0.00085 -0.01676 -0.04723 D14 -1.72912 0.00010 0.01498 0.00226 0.01730 -1.71182 D15 1.41433 0.00009 0.01510 0.00269 0.01786 1.43219 D16 0.67015 -0.00007 -0.00568 -0.00032 -0.00626 0.66389 D17 2.79514 0.00002 0.00020 0.00130 0.00174 2.79688 D18 -1.25270 0.00003 -0.00446 0.00044 -0.00374 -1.25645 D19 2.78904 0.00000 -0.01045 -0.00080 -0.01099 2.77805 D20 -1.36915 0.00008 -0.00457 0.00082 -0.00299 -1.37214 D21 0.86619 0.00010 -0.00923 -0.00003 -0.00847 0.85772 D22 -1.47612 -0.00012 -0.01115 -0.00183 -0.01367 -1.48979 D23 0.64887 -0.00004 -0.00527 -0.00021 -0.00567 0.64320 D24 2.88421 -0.00002 -0.00993 -0.00107 -0.01115 2.87306 D25 0.04542 0.00002 0.01490 0.00098 0.01591 0.06133 D26 -3.09784 0.00003 0.01514 -0.00073 0.01443 -3.08340 D27 -3.10932 -0.00002 0.01765 -0.00012 0.01754 -3.09178 D28 0.03061 -0.00002 0.01790 -0.00183 0.01607 0.04667 D29 1.72907 -0.00009 -0.01507 -0.00193 -0.01706 1.71201 D30 -1.41419 -0.00009 -0.01483 -0.00364 -0.01853 -1.43272 D31 -0.67018 0.00007 0.00564 0.00048 0.00637 -0.66380 D32 -2.79517 -0.00002 -0.00024 -0.00115 -0.00164 -2.79680 D33 1.25268 -0.00003 0.00442 -0.00029 0.00385 1.25653 D34 -2.78907 0.00000 0.01040 0.00097 0.01111 -2.77796 D35 1.36913 -0.00008 0.00452 -0.00066 0.00310 1.37223 D36 -0.86621 -0.00010 0.00918 0.00020 0.00858 -0.85763 D37 1.47609 0.00012 0.01111 0.00199 0.01378 1.48988 D38 -0.64890 0.00004 0.00523 0.00036 0.00578 -0.64312 D39 -2.88424 0.00002 0.00988 0.00122 0.01126 -2.87298 D40 -0.04539 -0.00002 -0.01485 -0.00111 -0.01600 -0.06139 D41 3.10045 0.00000 -0.01435 0.00012 -0.01425 3.08621 D42 3.09786 -0.00003 -0.01510 0.00060 -0.01453 3.08333 D43 -0.03948 0.00000 -0.01459 0.00183 -0.01278 -0.05225 D44 -0.00006 0.00000 -0.00012 0.00040 0.00028 0.00022 D45 -3.13697 0.00003 0.00057 0.00126 0.00186 -3.13511 D46 3.13692 -0.00003 -0.00067 -0.00093 -0.00162 3.13530 D47 0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00004 D48 0.04549 0.00002 0.01504 0.00046 0.01554 0.06103 D49 -3.09796 0.00003 0.01492 0.00004 0.01498 -3.08297 D50 -3.10042 -0.00001 0.01441 -0.00034 0.01409 -3.08633 D51 0.03932 0.00000 0.01429 -0.00076 0.01353 0.05285 D52 0.73291 -0.00001 0.03422 -0.00168 0.03256 0.76547 D53 -1.01808 -0.00005 0.00312 -0.00450 -0.00138 -1.01946 D54 2.12922 -0.00012 0.00053 -0.00483 -0.00435 2.12487 D55 2.82569 -0.00005 0.03357 -0.00181 0.03181 2.85750 D56 1.07470 -0.00008 0.00248 -0.00463 -0.00213 1.07258 D57 -2.06118 -0.00015 -0.00012 -0.00497 -0.00510 -2.06629 D58 -1.38046 0.00003 0.03501 0.00038 0.03543 -1.34502 D59 -3.13145 -0.00001 0.00391 -0.00245 0.00150 -3.12995 D60 0.01585 -0.00008 0.00132 -0.00278 -0.00148 0.01438 D61 -0.73291 0.00001 -0.03421 0.00165 -0.03257 -0.76548 D62 1.01808 0.00005 -0.00312 0.00449 0.00137 1.01945 D63 -2.12922 0.00012 -0.00053 0.00481 0.00434 -2.12488 D64 -2.82569 0.00005 -0.03357 0.00179 -0.03182 -2.85751 D65 -1.07470 0.00008 -0.00247 0.00463 0.00212 -1.07258 D66 2.06119 0.00015 0.00012 0.00495 0.00509 2.06628 D67 1.38046 -0.00003 -0.03500 -0.00040 -0.03545 1.34501 D68 3.13145 0.00001 -0.00391 0.00244 -0.00150 3.12994 D69 -0.01585 0.00008 -0.00131 0.00276 0.00146 -0.01439 D70 -1.68134 0.00001 0.01725 0.00031 0.01752 -1.66383 D71 1.46809 0.00001 0.01686 0.00113 0.01793 1.48602 D72 3.12325 0.00005 -0.00050 0.00104 0.00058 3.12383 D73 -0.01050 0.00005 -0.00088 0.00186 0.00099 -0.00951 D74 -0.01211 -0.00002 -0.00332 0.00067 -0.00267 -0.01478 D75 3.13732 -0.00002 -0.00371 0.00149 -0.00226 3.13506 D76 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D77 3.13428 0.00000 0.00033 -0.00076 -0.00041 3.13387 D78 -3.13428 0.00000 -0.00032 0.00074 0.00040 -3.13388 D79 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D80 -1.46810 -0.00001 -0.01687 -0.00111 -0.01791 -1.48600 D81 1.68135 -0.00001 -0.01724 -0.00033 -0.01753 1.66382 D82 0.01050 -0.00005 0.00087 -0.00182 -0.00096 0.00954 D83 -3.12325 -0.00005 0.00050 -0.00104 -0.00058 -3.12383 D84 -3.13733 0.00002 0.00370 -0.00145 0.00229 -3.13504 D85 0.01211 0.00002 0.00333 -0.00068 0.00266 0.01478 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.179747 0.001800 NO RMS Displacement 0.051119 0.001200 NO Predicted change in Energy=-2.133446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601693 0.256134 -0.417964 2 6 0 -2.601691 -1.078049 -0.417937 3 6 0 -3.158201 -1.867468 0.727317 4 6 0 -3.787914 -1.077680 1.834768 5 6 0 -3.787846 0.255855 1.834781 6 6 0 -3.158299 1.045606 0.727207 7 1 0 -2.191833 0.854605 -1.235270 8 1 0 -2.191854 -1.676553 -1.235231 9 1 0 -4.234549 -1.677298 2.632176 10 1 0 -4.234449 0.855501 2.632186 11 8 0 -3.105877 -3.075722 0.756314 12 8 0 -3.105524 2.253835 0.756392 13 6 0 1.083146 -0.410878 0.676108 14 1 0 0.856386 -0.410870 -0.403624 15 1 0 2.186315 -0.410851 0.772303 16 6 0 0.466066 0.770732 1.395582 17 1 0 0.692513 1.781726 1.115192 18 6 0 -0.351969 0.326794 2.377539 19 1 0 -0.924891 0.908765 3.076149 20 6 0 0.466125 -1.592536 1.395552 21 1 0 0.692618 -2.603513 1.115136 22 6 0 -0.351922 -1.148662 2.377528 23 1 0 -0.924812 -1.730680 3.076126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334182 0.000000 3 C 2.476096 1.498163 0.000000 4 C 2.874192 2.545939 1.498917 0.000000 5 C 2.545942 2.874196 2.476173 1.333535 0.000000 6 C 1.498164 2.476101 2.913074 2.476176 1.498918 7 H 1.092769 2.138029 3.492177 3.963122 3.511549 8 H 2.138030 1.092769 2.195875 3.511545 3.963126 9 H 3.963298 3.511198 2.196174 1.093107 2.138331 10 H 3.511203 3.963302 3.493050 2.138331 1.093107 11 O 3.568528 2.371448 1.209734 2.370740 3.567573 12 O 2.371449 3.568522 4.121743 3.567568 2.370741 13 C 3.901274 3.901292 4.484786 5.051173 5.051101 14 H 3.521847 3.521879 4.417874 5.198515 5.198449 15 H 4.978617 4.978637 5.539639 6.104499 6.104421 16 C 3.600681 4.014720 4.532327 4.658955 4.307408 17 H 3.940786 4.623914 5.319310 5.363602 4.787454 18 C 3.589023 3.853507 3.925934 3.751382 3.479206 19 H 3.930193 4.355195 4.267570 3.699175 3.188071 20 C 4.014714 3.600686 3.695655 4.307533 4.658942 21 H 4.623901 3.940790 3.939666 4.787610 5.363621 22 C 3.853530 3.589022 3.333929 3.479321 3.751376 23 H 4.355229 3.930181 3.244016 3.188218 3.699219 6 7 8 9 10 6 C 0.000000 7 H 2.195873 0.000000 8 H 3.492181 2.531159 0.000000 9 H 3.493053 5.053748 4.373722 0.000000 10 H 2.196174 4.373728 5.053752 2.532799 0.000000 11 O 4.121764 4.499928 2.599877 2.597759 4.499676 12 O 1.209734 2.599884 4.499923 4.499674 2.597771 13 C 4.484843 3.997537 3.997597 5.805851 5.805754 14 H 4.417895 3.403630 3.403717 6.061150 6.061059 15 H 5.539694 4.979951 4.980016 6.803713 6.803604 16 C 3.695714 3.740701 4.469331 5.442223 4.861195 17 H 3.939691 3.834537 5.079740 6.208222 5.237759 18 C 3.334033 4.088530 4.522243 4.376717 3.926580 19 H 3.244128 4.494042 5.184309 4.223585 3.339628 20 C 4.532431 4.469280 3.740713 4.861354 5.442200 21 H 5.319410 5.079670 3.834535 5.237963 6.208237 22 C 3.926083 4.522241 4.088527 3.926716 4.376704 23 H 4.267745 5.184320 4.494009 3.339805 4.223637 11 12 13 14 15 11 O 0.000000 12 O 5.329557 0.000000 13 C 4.965455 4.965088 0.000000 14 H 4.913900 4.913554 1.103286 0.000000 15 H 5.925292 5.924894 1.107355 1.775251 0.000000 16 C 5.287972 3.919746 1.514805 2.187618 2.178044 17 H 6.176679 3.844048 2.270000 2.672289 2.675147 18 C 4.667921 3.731443 2.344905 3.120758 3.092537 19 H 5.100438 3.456247 3.396155 4.125918 4.090073 20 C 3.920161 5.287700 1.514804 2.187618 2.178043 21 H 3.844516 6.176440 2.270001 2.672290 2.675150 22 C 3.731778 4.667696 2.344904 3.120761 3.092532 23 H 3.456546 5.100297 3.396153 4.125920 4.090068 16 17 18 19 20 16 C 0.000000 17 H 1.073315 0.000000 18 C 1.352960 2.191185 0.000000 19 H 2.185891 2.687640 1.074703 0.000000 20 C 2.363268 3.393449 2.305949 3.319011 0.000000 21 H 3.393450 4.385238 3.357308 4.335666 1.073316 22 C 2.305947 3.357307 1.475455 2.247080 1.352961 23 H 3.319010 4.335665 2.247080 2.639445 2.185890 21 22 23 21 H 0.000000 22 C 2.191184 0.000000 23 H 2.687638 1.074703 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.967283 -0.667132 -1.382468 2 6 0 0.967391 0.667050 -1.382432 3 6 0 1.378957 1.456427 -0.177447 4 6 0 1.867685 0.666590 0.999012 5 6 0 1.867503 -0.666945 0.999008 6 6 0 1.378822 -1.456647 -0.177563 7 1 0 0.660956 -1.265572 -2.243964 8 1 0 0.661186 1.265586 -2.243906 9 1 0 2.212954 1.266173 1.845282 10 1 0 2.212640 -1.266626 1.845263 11 8 0 1.323567 2.664685 -0.155094 12 8 0 1.322757 -2.664872 -0.155095 13 6 0 -2.824047 0.000195 -0.749678 14 1 0 -2.466272 0.000164 -1.793344 15 1 0 -3.930674 0.000263 -0.789828 16 6 0 -2.300194 -1.181464 0.040190 17 1 0 -2.490540 -2.192440 -0.265918 18 6 0 -1.609042 -0.737591 1.115266 19 1 0 -1.126397 -1.319608 1.879004 20 6 0 -2.300050 1.181804 0.040169 21 1 0 -2.490267 2.192799 -0.265957 22 6 0 -1.608963 0.737864 1.115259 23 1 0 -1.126250 1.319837 1.878988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0076377 0.7477152 0.5580153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0598183421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000004 0.003222 0.000057 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.537141655889E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0001 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 0.000067132 -0.000594445 -0.000036259 2 6 0.000094404 0.000596779 -0.000021888 3 6 0.000153505 -0.000451975 -0.000040089 4 6 0.000002019 -0.000111265 0.000051016 5 6 -0.000040002 0.000113065 0.000028063 6 6 0.000233846 0.000447220 0.000002725 7 1 -0.000081373 0.000121485 0.000014943 8 1 -0.000079450 -0.000121594 0.000016244 9 1 -0.000005002 -0.000002623 -0.000009322 10 1 -0.000004097 0.000002587 -0.000008753 11 8 -0.000014320 0.000104045 -0.000016345 12 8 -0.000040627 -0.000103024 -0.000030331 13 6 0.000188473 -0.000000167 0.000338209 14 1 -0.000190313 0.000000116 -0.000155517 15 1 -0.000228313 -0.000000009 -0.000162002 16 6 -0.000019534 0.000301731 -0.000190745 17 1 0.000091934 -0.000030487 0.000132205 18 6 -0.000068319 -0.000269038 0.000054447 19 1 -0.000031234 0.000017828 0.000019087 20 6 -0.000019026 -0.000301967 -0.000189593 21 1 0.000092413 0.000030880 0.000132300 22 6 -0.000071417 0.000268477 0.000052096 23 1 -0.000030698 -0.000017620 0.000019508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000596779 RMS 0.000173110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241523 RMS 0.000068975 Search for a local minimum. Step number 19 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 17 18 19 DE= -3.59D-05 DEPred=-2.13D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 3.5744D+00 8.1787D-01 Trust test= 1.68D+00 RLast= 2.73D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00079 0.00497 0.00536 0.00970 0.00983 Eigenvalues --- 0.01665 0.01707 0.01837 0.02053 0.02090 Eigenvalues --- 0.02174 0.02335 0.02779 0.02972 0.03136 Eigenvalues --- 0.03182 0.03345 0.03396 0.04447 0.05542 Eigenvalues --- 0.05604 0.06886 0.06949 0.07712 0.08148 Eigenvalues --- 0.08228 0.08258 0.09138 0.11098 0.13055 Eigenvalues --- 0.14076 0.15676 0.15999 0.16000 0.16037 Eigenvalues --- 0.16366 0.17588 0.22485 0.24953 0.25000 Eigenvalues --- 0.27180 0.28855 0.32199 0.32354 0.33442 Eigenvalues --- 0.34152 0.34275 0.34598 0.34791 0.35121 Eigenvalues --- 0.35219 0.35257 0.35289 0.35435 0.35465 Eigenvalues --- 0.36068 0.37647 0.39037 0.49496 0.74010 Eigenvalues --- 0.79950 0.92229 0.93181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.04723788D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37058 -0.44882 -0.68217 0.94597 -0.18556 Iteration 1 RMS(Cart)= 0.00884094 RMS(Int)= 0.00036752 Iteration 2 RMS(Cart)= 0.00004776 RMS(Int)= 0.00036567 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52124 -0.00024 -0.00029 -0.00025 -0.00090 2.52034 R2 2.83112 0.00007 0.00027 -0.00003 0.00005 2.83117 R3 2.06503 0.00002 0.00028 -0.00014 0.00014 2.06517 R4 6.80430 -0.00011 -0.02409 0.00059 -0.02350 6.78081 R5 2.83112 0.00007 0.00027 -0.00002 0.00006 2.83117 R6 2.06503 0.00002 0.00028 -0.00014 0.00014 2.06517 R7 6.80431 -0.00011 -0.02409 0.00057 -0.02352 6.78079 R8 2.83254 0.00009 0.00040 0.00003 0.00062 2.83317 R9 2.28607 -0.00010 -0.00043 0.00021 -0.00022 2.28584 R10 2.52002 0.00022 -0.00003 0.00044 0.00079 2.52081 R11 2.06567 0.00000 -0.00001 -0.00001 -0.00002 2.06565 R12 2.83255 0.00009 0.00040 0.00002 0.00062 2.83316 R13 2.06567 0.00000 -0.00001 -0.00001 -0.00002 2.06565 R14 2.28607 -0.00011 -0.00043 0.00021 -0.00022 2.28584 R15 2.08491 0.00019 0.00169 -0.00023 0.00146 2.08637 R16 2.09260 -0.00024 -0.00156 -0.00006 -0.00162 2.09097 R17 2.86257 0.00003 0.00014 -0.00003 0.00033 2.86290 R18 2.86256 0.00003 0.00014 -0.00003 0.00034 2.86290 R19 2.02827 -0.00004 -0.00010 -0.00004 -0.00014 2.02813 R20 2.55672 0.00017 0.00035 -0.00012 0.00012 2.55685 R21 2.03089 0.00004 0.00000 0.00021 0.00021 2.03110 R22 2.78821 -0.00007 0.00044 -0.00098 -0.00084 2.78736 R23 2.02827 -0.00004 -0.00010 -0.00004 -0.00014 2.02813 R24 2.55672 0.00017 0.00035 -0.00012 0.00012 2.55685 R25 2.03089 0.00004 0.00000 0.00021 0.00021 2.03110 A1 2.12580 0.00011 0.00052 0.00000 0.00098 2.12678 A2 2.15039 0.00003 0.00076 0.00012 0.00149 2.15188 A3 1.71419 0.00004 0.00071 0.00000 0.00074 1.71494 A4 2.00694 -0.00013 -0.00125 -0.00013 -0.00246 2.00448 A5 1.42653 -0.00013 0.00679 -0.00129 0.00571 1.43224 A6 1.54967 0.00005 -0.00530 0.00010 -0.00523 1.54444 A7 2.12579 0.00011 0.00052 0.00001 0.00099 2.12679 A8 2.15039 0.00003 0.00076 0.00012 0.00149 2.15188 A9 1.71418 0.00004 0.00071 0.00003 0.00077 1.71495 A10 2.00695 -0.00013 -0.00125 -0.00014 -0.00247 2.00448 A11 1.42648 -0.00012 0.00677 -0.00115 0.00583 1.43232 A12 1.54968 0.00005 -0.00530 0.00008 -0.00525 1.54443 A13 2.02997 -0.00011 -0.00101 0.00009 -0.00131 2.02866 A14 2.12767 0.00005 0.00043 -0.00001 0.00062 2.12829 A15 2.12554 0.00006 0.00058 -0.00008 0.00069 2.12622 A16 2.12574 0.00001 0.00044 -0.00014 0.00052 2.12625 A17 2.00600 -0.00001 -0.00068 0.00051 -0.00028 2.00572 A18 2.15143 0.00000 0.00024 -0.00037 -0.00023 2.15120 A19 2.12574 0.00001 0.00044 -0.00015 0.00051 2.12625 A20 2.15143 0.00000 0.00024 -0.00036 -0.00023 2.15120 A21 2.00600 -0.00001 -0.00068 0.00052 -0.00027 2.00572 A22 2.02997 -0.00011 -0.00101 0.00008 -0.00131 2.02866 A23 2.12767 0.00005 0.00043 -0.00001 0.00062 2.12829 A24 2.12554 0.00006 0.00058 -0.00008 0.00069 2.12622 A25 1.86478 0.00002 -0.00130 0.00090 -0.00028 1.86450 A26 1.96177 -0.00004 -0.00189 -0.00067 -0.00277 1.95900 A27 1.96177 -0.00004 -0.00189 -0.00067 -0.00277 1.95900 A28 1.94394 -0.00003 0.00244 0.00014 0.00240 1.94634 A29 1.94394 -0.00003 0.00244 0.00014 0.00240 1.94634 A30 1.78951 0.00010 0.00038 0.00010 0.00112 1.79063 A31 1.56717 -0.00010 -0.00761 -0.00104 -0.00848 1.55868 A32 1.75462 0.00004 0.00146 0.00031 0.00188 1.75650 A33 1.37303 0.00004 0.00645 0.00054 0.00701 1.38004 A34 2.12319 0.00005 -0.00016 0.00073 0.00114 2.12432 A35 1.91248 -0.00009 -0.00021 -0.00029 -0.00120 1.91128 A36 2.24751 0.00004 0.00035 -0.00044 0.00006 2.24757 A37 2.23500 -0.00002 -0.00014 -0.00026 -0.00059 2.23441 A38 1.90509 0.00004 0.00005 0.00025 0.00068 1.90577 A39 2.14306 -0.00002 0.00009 0.00001 -0.00010 2.14297 A40 1.56718 -0.00010 -0.00760 -0.00107 -0.00851 1.55866 A41 1.75462 0.00004 0.00146 0.00031 0.00188 1.75650 A42 1.37303 0.00004 0.00645 0.00056 0.00703 1.38005 A43 2.12319 0.00005 -0.00016 0.00072 0.00113 2.12432 A44 1.91248 -0.00009 -0.00022 -0.00029 -0.00120 1.91128 A45 2.24751 0.00004 0.00035 -0.00043 0.00007 2.24758 A46 1.90509 0.00004 0.00005 0.00024 0.00068 1.90577 A47 2.14306 -0.00002 0.00009 0.00001 -0.00009 2.14297 A48 2.23500 -0.00002 -0.00014 -0.00026 -0.00059 2.23441 D1 -0.00008 0.00000 -0.00004 0.00027 0.00024 0.00015 D2 -3.12920 0.00002 -0.00308 0.00147 -0.00166 -3.13086 D3 -1.48934 0.00012 -0.00881 0.00161 -0.00722 -1.49656 D4 3.12909 -0.00002 0.00303 -0.00111 0.00197 3.13106 D5 -0.00003 0.00000 -0.00001 0.00009 0.00008 0.00005 D6 1.63983 0.00009 -0.00574 0.00023 -0.00548 1.63435 D7 1.48923 -0.00011 0.00876 -0.00125 0.00753 1.49676 D8 -1.63989 -0.00009 0.00572 -0.00005 0.00564 -1.63425 D9 -0.00003 0.00000 -0.00001 0.00009 0.00008 0.00005 D10 -0.06110 -0.00002 0.00464 -0.00137 0.00324 -0.05786 D11 3.08290 0.00000 0.00431 0.00128 0.00554 3.08845 D12 3.09195 0.00000 0.00181 -0.00009 0.00162 3.09357 D13 -0.04723 0.00002 0.00147 0.00255 0.00392 -0.04331 D14 -1.71182 0.00002 -0.00065 -0.00058 -0.00104 -1.71286 D15 1.43219 0.00005 -0.00098 0.00206 0.00126 1.43345 D16 0.66389 -0.00004 0.00023 0.00005 0.00109 0.66498 D17 2.79688 0.00000 -0.00009 0.00060 0.00062 2.79750 D18 -1.25645 0.00004 0.00140 0.00016 0.00108 -1.25537 D19 2.77805 0.00006 0.00290 -0.00006 0.00250 2.78055 D20 -1.37214 0.00009 0.00258 0.00050 0.00203 -1.37011 D21 0.85772 0.00013 0.00407 0.00006 0.00249 0.86021 D22 -1.48979 -0.00007 -0.00080 -0.00009 0.00035 -1.48944 D23 0.64320 -0.00004 -0.00112 0.00047 -0.00011 0.64309 D24 2.87306 0.00000 0.00037 0.00003 0.00034 2.87340 D25 0.06133 0.00001 -0.00455 0.00066 -0.00386 0.05747 D26 -3.08340 0.00001 -0.00451 0.00032 -0.00415 -3.08755 D27 -3.09178 0.00000 -0.00174 -0.00045 -0.00209 -3.09387 D28 0.04667 -0.00001 -0.00170 -0.00079 -0.00238 0.04429 D29 1.71201 -0.00003 0.00072 -0.00001 0.00052 1.71253 D30 -1.43272 -0.00003 0.00076 -0.00035 0.00023 -1.43250 D31 -0.66380 0.00004 -0.00020 -0.00033 -0.00133 -0.66513 D32 -2.79680 0.00000 0.00012 -0.00086 -0.00085 -2.79765 D33 1.25653 -0.00004 -0.00136 -0.00043 -0.00131 1.25522 D34 -2.77796 -0.00006 -0.00286 -0.00024 -0.00276 -2.78072 D35 1.37223 -0.00009 -0.00254 -0.00078 -0.00228 1.36995 D36 -0.85763 -0.00013 -0.00403 -0.00035 -0.00274 -0.86037 D37 1.48988 0.00007 0.00084 -0.00019 -0.00060 1.48928 D38 -0.64312 0.00004 0.00116 -0.00073 -0.00011 -0.64324 D39 -2.87298 0.00000 -0.00033 -0.00030 -0.00058 -2.87355 D40 -0.06139 -0.00001 0.00452 -0.00043 0.00407 -0.05732 D41 3.08621 -0.00001 0.00428 -0.00110 0.00317 3.08938 D42 3.08333 0.00000 0.00448 -0.00009 0.00437 3.08770 D43 -0.05225 -0.00001 0.00424 -0.00076 0.00346 -0.04879 D44 0.00022 -0.00001 0.00009 -0.00071 -0.00062 -0.00040 D45 -3.13511 -0.00001 -0.00028 -0.00061 -0.00088 -3.13599 D46 3.13530 0.00000 0.00036 0.00002 0.00036 3.13566 D47 -0.00004 0.00000 -0.00001 0.00012 0.00010 0.00006 D48 0.06103 0.00002 -0.00467 0.00159 -0.00306 0.05797 D49 -3.08297 -0.00001 -0.00434 -0.00105 -0.00536 -3.08833 D50 -3.08633 0.00002 -0.00433 0.00149 -0.00282 -3.08915 D51 0.05285 -0.00001 -0.00399 -0.00114 -0.00512 0.04773 D52 0.76547 -0.00005 -0.01110 -0.00237 -0.01347 0.75200 D53 -1.01946 -0.00005 -0.00838 -0.00217 -0.01049 -1.02994 D54 2.12487 -0.00005 -0.00697 -0.00215 -0.00900 2.11587 D55 2.85750 -0.00007 -0.01236 -0.00158 -0.01406 2.84344 D56 1.07258 -0.00006 -0.00964 -0.00138 -0.01108 1.06150 D57 -2.06629 -0.00006 -0.00823 -0.00136 -0.00959 -2.07587 D58 -1.34502 -0.00006 -0.00812 -0.00129 -0.00946 -1.35448 D59 -3.12995 -0.00005 -0.00540 -0.00109 -0.00648 -3.13642 D60 0.01438 -0.00005 -0.00398 -0.00107 -0.00499 0.00939 D61 -0.76548 0.00005 0.01110 0.00241 0.01350 -0.75198 D62 1.01945 0.00005 0.00838 0.00219 0.01050 1.02995 D63 -2.12488 0.00005 0.00696 0.00218 0.00903 -2.11585 D64 -2.85751 0.00007 0.01236 0.00161 0.01409 -2.84342 D65 -1.07258 0.00006 0.00964 0.00139 0.01109 -1.06149 D66 2.06628 0.00006 0.00822 0.00139 0.00962 2.07589 D67 1.34501 0.00006 0.00811 0.00133 0.00949 1.35450 D68 3.12994 0.00005 0.00540 0.00111 0.00649 3.13643 D69 -0.01439 0.00005 0.00398 0.00110 0.00501 -0.00937 D70 -1.66383 -0.00005 -0.00291 -0.00105 -0.00386 -1.66768 D71 1.48602 -0.00005 -0.00299 -0.00018 -0.00305 1.48297 D72 3.12383 0.00003 0.00273 -0.00019 0.00247 3.12630 D73 -0.00951 0.00003 0.00264 0.00068 0.00328 -0.00623 D74 -0.01478 0.00003 0.00429 -0.00017 0.00410 -0.01069 D75 3.13506 0.00003 0.00420 0.00070 0.00490 3.13996 D76 -0.00002 0.00000 -0.00001 0.00005 0.00005 0.00003 D77 3.13387 0.00000 0.00008 -0.00084 -0.00078 3.13309 D78 -3.13388 0.00000 -0.00008 0.00087 0.00081 -3.13307 D79 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D80 -1.48600 0.00004 0.00300 0.00013 0.00300 -1.48300 D81 1.66382 0.00005 0.00290 0.00108 0.00388 1.66770 D82 0.00954 -0.00003 -0.00263 -0.00076 -0.00335 0.00619 D83 -3.12383 -0.00003 -0.00273 0.00019 -0.00247 -3.12630 D84 -3.13504 -0.00003 -0.00419 -0.00076 -0.00496 -3.14000 D85 0.01478 -0.00003 -0.00429 0.00019 -0.00408 0.01070 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.054469 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-2.174617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591114 0.255992 -0.413593 2 6 0 -2.591113 -1.077713 -0.413645 3 6 0 -3.156889 -1.868481 0.726163 4 6 0 -3.791400 -1.077925 1.830772 5 6 0 -3.791526 0.256028 1.830750 6 6 0 -3.156723 1.046659 0.726366 7 1 0 -2.176385 0.855916 -1.227469 8 1 0 -2.176339 -1.677572 -1.227546 9 1 0 -4.242207 -1.677366 2.625946 10 1 0 -4.242395 0.855411 2.625933 11 8 0 -3.108389 -3.076824 0.753103 12 8 0 -3.109034 2.255042 0.752970 13 6 0 1.072230 -0.410994 0.669927 14 1 0 0.827562 -0.411009 -0.406680 15 1 0 2.175997 -0.411038 0.747586 16 6 0 0.464144 0.771350 1.396192 17 1 0 0.691497 1.782489 1.117341 18 6 0 -0.346999 0.326610 2.383579 19 1 0 -0.914609 0.908619 3.086649 20 6 0 0.464043 -1.593252 1.396248 21 1 0 0.691319 -2.604421 1.117445 22 6 0 -0.347081 -1.148400 2.383599 23 1 0 -0.914745 -1.730327 3.086694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333705 0.000000 3 C 2.476395 1.498193 0.000000 4 C 2.873534 2.545211 1.499247 0.000000 5 C 2.545205 2.873529 2.477179 1.333954 0.000000 6 C 1.498191 2.476389 2.915141 2.477173 1.499245 7 H 1.092842 2.138511 3.492909 3.962430 3.510164 8 H 2.138511 1.092842 2.194290 3.510172 3.962426 9 H 3.962673 3.510671 2.196273 1.093096 2.138566 10 H 3.510662 3.962668 3.493857 2.138567 1.093096 11 O 3.568812 2.371776 1.209616 2.371386 3.568740 12 O 2.371774 3.568822 4.123888 3.568746 2.371384 13 C 3.878013 3.877979 4.473576 5.044528 5.044656 14 H 3.483143 3.483085 4.391288 5.175498 5.175616 15 H 4.951628 4.951591 5.528497 6.101464 6.101603 16 C 3.588248 4.003641 4.530953 4.660293 4.308727 17 H 3.930584 4.615214 5.319087 5.365382 4.789210 18 C 3.586811 3.851315 3.932040 3.760613 3.489322 19 H 3.935517 4.359844 4.279253 3.714770 3.206214 20 C 4.003651 3.588241 3.692684 4.308499 4.660311 21 H 4.615237 3.930576 3.937438 4.788924 5.365340 22 C 3.851271 3.586816 3.340754 3.489115 3.760620 23 H 4.359781 3.935542 3.258589 3.205950 3.714683 6 7 8 9 10 6 C 0.000000 7 H 2.194293 0.000000 8 H 3.492902 2.533488 0.000000 9 H 3.493851 5.053113 4.372324 0.000000 10 H 2.196272 4.372311 5.053107 2.532778 0.000000 11 O 4.123853 4.500860 2.597999 2.598378 4.500660 12 O 1.209615 2.597985 4.500868 4.500661 2.598357 13 C 4.473476 3.969720 3.969613 5.802840 5.803015 14 H 4.391255 3.361918 3.361759 6.041774 6.041939 15 H 5.528403 4.944618 4.944500 6.806260 6.806456 16 C 3.692579 3.723324 4.455712 5.445939 4.865268 17 H 3.937399 3.818563 5.069024 6.211918 5.242005 18 C 3.340565 4.082460 4.517018 4.387176 3.938588 19 H 3.258384 4.495161 5.185811 4.239396 3.359948 20 C 4.530764 4.455803 3.723308 4.864979 5.445974 21 H 5.318906 5.069150 3.818572 5.241630 6.211884 22 C 3.931768 4.517018 4.082472 3.938344 4.387192 23 H 4.278933 5.185788 4.495227 3.359628 4.239292 11 12 13 14 15 11 O 0.000000 12 O 5.331866 0.000000 13 C 4.958946 4.959598 0.000000 14 H 4.893197 4.893813 1.104058 0.000000 15 H 5.918714 5.919423 1.106496 1.774995 0.000000 16 C 5.290085 3.922076 1.514981 2.186411 2.179260 17 H 6.179379 3.847092 2.270793 2.674432 2.674326 18 C 4.676225 3.742535 2.344115 3.115961 3.096144 19 H 5.112912 3.474826 3.395506 4.120671 4.094455 20 C 3.921338 5.290563 1.514982 2.186411 2.179261 21 H 3.846256 6.179798 2.270790 2.674429 2.674321 22 C 3.741946 4.676617 2.344117 3.115957 3.096153 23 H 3.474302 5.113153 3.395508 4.120666 4.094464 16 17 18 19 20 16 C 0.000000 17 H 1.073242 0.000000 18 C 1.353026 2.191213 0.000000 19 H 2.185738 2.687266 1.074814 0.000000 20 C 2.364602 3.394871 2.306183 3.319262 0.000000 21 H 3.394869 4.386909 3.357401 4.335692 1.073242 22 C 2.306186 3.357404 1.475010 2.246708 1.353025 23 H 3.319265 4.335693 2.246708 2.638947 2.185738 21 22 23 21 H 0.000000 22 C 2.191214 0.000000 23 H 2.687270 1.074814 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956788 -0.666782 -1.379054 2 6 0 0.956598 0.666923 -1.379119 3 6 0 1.377649 1.457764 -0.178341 4 6 0 1.871473 0.667291 0.995981 5 6 0 1.871796 -0.666662 0.995988 6 6 0 1.377884 -1.457377 -0.178132 7 1 0 0.645487 -1.266760 -2.237787 8 1 0 0.645081 1.266728 -2.237894 9 1 0 2.220880 1.266791 1.840595 10 1 0 2.221437 -1.265986 1.840630 11 8 0 1.326024 2.666100 -0.157588 12 8 0 1.327459 -2.665766 -0.157589 13 6 0 -2.812171 -0.000340 -0.754733 14 1 0 -2.436836 -0.000280 -1.793033 15 1 0 -3.917103 -0.000457 -0.813536 16 6 0 -2.297939 -1.182601 0.040875 17 1 0 -2.489090 -2.193771 -0.263832 18 6 0 -1.614576 -0.737751 1.120598 19 1 0 -1.137745 -1.319684 1.888199 20 6 0 -2.298191 1.182001 0.040920 21 1 0 -2.489566 2.193139 -0.263750 22 6 0 -1.614713 0.737258 1.120614 23 1 0 -1.138000 1.319263 1.888234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0069035 0.7483934 0.5582360 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.0736070615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000223 -0.000128 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.535986879237E-02 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 1.0001 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 0.000105762 0.000132640 -0.000131913 2 6 0.000057124 -0.000136564 -0.000157640 3 6 0.000056750 0.000048956 0.000261663 4 6 0.000018729 0.000267644 -0.000050667 5 6 0.000093615 -0.000270878 -0.000009193 6 6 -0.000086292 -0.000041168 0.000184339 7 1 0.000017091 -0.000040799 -0.000074236 8 1 0.000013634 0.000040967 -0.000076463 9 1 0.000003983 0.000026396 -0.000005737 10 1 0.000002395 -0.000026376 -0.000006768 11 8 -0.000012070 0.000074640 -0.000003555 12 8 0.000034769 -0.000075906 0.000021682 13 6 -0.000033456 0.000000444 -0.000158202 14 1 -0.000061198 -0.000000196 0.000017192 15 1 0.000004520 0.000000023 -0.000020701 16 6 -0.000010977 -0.000097887 -0.000047914 17 1 0.000032730 -0.000066064 0.000009826 18 6 -0.000121078 0.000104585 0.000116276 19 1 -0.000009742 -0.000008141 0.000026283 20 6 -0.000011930 0.000098097 -0.000050006 21 1 0.000031885 0.000065307 0.000009673 22 6 -0.000115529 -0.000103482 0.000120526 23 1 -0.000010714 0.000007762 0.000025536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270878 RMS 0.000088625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000335334 RMS 0.000056474 Search for a local minimum. Step number 20 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 17 18 19 20 DE= -1.15D-05 DEPred=-2.17D-06 R= 5.31D+00 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 3.5744D+00 1.9105D-01 Trust test= 5.31D+00 RLast= 6.37D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00081 0.00465 0.00539 0.00805 0.00989 Eigenvalues --- 0.01006 0.01677 0.01720 0.01887 0.02053 Eigenvalues --- 0.02175 0.02334 0.02622 0.02781 0.03148 Eigenvalues --- 0.03184 0.03343 0.03398 0.04443 0.05317 Eigenvalues --- 0.05620 0.06903 0.06961 0.07707 0.08145 Eigenvalues --- 0.08189 0.08235 0.09087 0.11141 0.13020 Eigenvalues --- 0.14217 0.15304 0.15999 0.16000 0.16024 Eigenvalues --- 0.16393 0.18488 0.22487 0.24948 0.25000 Eigenvalues --- 0.27250 0.28848 0.32203 0.32532 0.33478 Eigenvalues --- 0.34154 0.34330 0.34489 0.34759 0.35121 Eigenvalues --- 0.35211 0.35257 0.35306 0.35435 0.35465 Eigenvalues --- 0.36034 0.37358 0.39048 0.51287 0.74231 Eigenvalues --- 0.79914 0.92169 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.67237585D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48399 0.94323 -0.50572 -0.49796 0.57646 Iteration 1 RMS(Cart)= 0.00368024 RMS(Int)= 0.00032482 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00032482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52034 -0.00001 0.00033 -0.00020 -0.00019 2.52015 R2 2.83117 0.00009 0.00023 0.00013 0.00019 2.83136 R3 2.06517 0.00004 0.00030 -0.00016 0.00013 2.06531 R4 6.78081 -0.00012 -0.00093 -0.00561 -0.00654 6.77427 R5 2.83117 0.00008 0.00022 0.00014 0.00019 2.83136 R6 2.06517 0.00004 0.00030 -0.00017 0.00013 2.06531 R7 6.78079 -0.00012 -0.00091 -0.00562 -0.00653 6.77426 R8 2.83317 -0.00007 0.00008 -0.00011 0.00015 2.83332 R9 2.28584 -0.00008 -0.00039 0.00026 -0.00014 2.28570 R10 2.52081 -0.00034 -0.00066 0.00032 -0.00001 2.52080 R11 2.06565 -0.00002 -0.00010 0.00003 -0.00007 2.06559 R12 2.83316 -0.00007 0.00008 -0.00011 0.00015 2.83331 R13 2.06565 -0.00002 -0.00010 0.00003 -0.00007 2.06559 R14 2.28584 -0.00007 -0.00039 0.00026 -0.00014 2.28570 R15 2.08637 0.00000 0.00113 -0.00048 0.00065 2.08702 R16 2.09097 0.00000 -0.00098 0.00032 -0.00065 2.09032 R17 2.86290 -0.00002 -0.00015 -0.00004 0.00001 2.86291 R18 2.86290 -0.00002 -0.00016 -0.00004 0.00001 2.86291 R19 2.02813 -0.00006 -0.00016 0.00002 -0.00014 2.02800 R20 2.55685 0.00015 0.00053 -0.00024 0.00020 2.55705 R21 2.03110 0.00002 -0.00003 0.00017 0.00014 2.03125 R22 2.78736 0.00001 0.00039 -0.00058 -0.00046 2.78690 R23 2.02813 -0.00006 -0.00016 0.00002 -0.00014 2.02800 R24 2.55685 0.00015 0.00053 -0.00024 0.00020 2.55705 R25 2.03110 0.00002 -0.00003 0.00017 0.00014 2.03125 A1 2.12678 -0.00007 -0.00006 -0.00013 0.00022 2.12700 A2 2.15188 -0.00003 -0.00010 0.00002 0.00045 2.15233 A3 1.71494 0.00000 0.00006 0.00011 0.00019 1.71513 A4 2.00448 0.00009 0.00017 0.00010 -0.00067 2.00381 A5 1.43224 -0.00011 -0.00156 -0.00150 -0.00286 1.42938 A6 1.54444 0.00008 0.00278 0.00003 0.00278 1.54722 A7 2.12679 -0.00007 -0.00006 -0.00013 0.00021 2.12700 A8 2.15188 -0.00002 -0.00009 0.00002 0.00045 2.15233 A9 1.71495 0.00000 0.00004 0.00012 0.00018 1.71514 A10 2.00448 0.00009 0.00018 0.00010 -0.00067 2.00381 A11 1.43232 -0.00011 -0.00164 -0.00146 -0.00291 1.42941 A12 1.54443 0.00008 0.00279 0.00003 0.00279 1.54722 A13 2.02866 0.00003 -0.00034 0.00029 -0.00038 2.02828 A14 2.12829 -0.00001 0.00018 -0.00013 0.00021 2.12850 A15 2.12622 -0.00002 0.00016 -0.00016 0.00017 2.12639 A16 2.12625 0.00004 0.00017 -0.00018 0.00019 2.12644 A17 2.00572 0.00000 -0.00057 0.00059 -0.00007 2.00565 A18 2.15120 -0.00004 0.00039 -0.00041 -0.00012 2.15108 A19 2.12625 0.00004 0.00018 -0.00019 0.00019 2.12643 A20 2.15120 -0.00004 0.00039 -0.00041 -0.00012 2.15108 A21 2.00572 0.00000 -0.00057 0.00059 -0.00007 2.00565 A22 2.02866 0.00003 -0.00034 0.00029 -0.00038 2.02828 A23 2.12829 -0.00001 0.00018 -0.00013 0.00021 2.12850 A24 2.12622 -0.00002 0.00016 -0.00016 0.00017 2.12639 A25 1.86450 0.00001 -0.00114 0.00090 -0.00013 1.86438 A26 1.95900 0.00002 -0.00065 -0.00014 -0.00097 1.95803 A27 1.95900 0.00002 -0.00065 -0.00014 -0.00097 1.95803 A28 1.94634 -0.00001 0.00139 -0.00029 0.00093 1.94727 A29 1.94634 -0.00001 0.00139 -0.00029 0.00093 1.94727 A30 1.79063 -0.00004 -0.00021 -0.00011 0.00025 1.79088 A31 1.55868 -0.00005 0.00044 -0.00122 -0.00064 1.55804 A32 1.75650 -0.00001 0.00121 0.00007 0.00136 1.75787 A33 1.38004 0.00006 -0.00207 0.00116 -0.00089 1.37916 A34 2.12432 -0.00003 -0.00061 0.00047 0.00037 2.12470 A35 1.91128 0.00006 0.00040 -0.00004 -0.00028 1.91100 A36 2.24757 -0.00004 0.00020 -0.00043 -0.00009 2.24748 A37 2.23441 0.00004 -0.00061 0.00027 -0.00051 2.23390 A38 1.90577 -0.00004 -0.00028 0.00010 0.00016 1.90593 A39 2.14297 0.00000 0.00089 -0.00038 0.00034 2.14331 A40 1.55866 -0.00005 0.00046 -0.00123 -0.00063 1.55804 A41 1.75650 -0.00001 0.00121 0.00007 0.00136 1.75787 A42 1.38005 0.00006 -0.00208 0.00117 -0.00089 1.37916 A43 2.12432 -0.00002 -0.00061 0.00047 0.00038 2.12470 A44 1.91128 0.00006 0.00039 -0.00004 -0.00028 1.91100 A45 2.24758 -0.00004 0.00020 -0.00043 -0.00010 2.24748 A46 1.90577 -0.00004 -0.00028 0.00010 0.00017 1.90593 A47 2.14297 0.00000 0.00089 -0.00038 0.00034 2.14331 A48 2.23441 0.00004 -0.00061 0.00027 -0.00051 2.23390 D1 0.00015 -0.00001 -0.00017 0.00007 -0.00010 0.00006 D2 -3.13086 0.00005 -0.00196 0.00162 -0.00038 -3.13124 D3 -1.49656 0.00014 0.00148 0.00174 0.00321 -1.49335 D4 3.13106 -0.00006 0.00174 -0.00153 0.00025 3.13132 D5 0.00005 0.00000 -0.00006 0.00002 -0.00003 0.00002 D6 1.63435 0.00008 0.00339 0.00014 0.00356 1.63791 D7 1.49676 -0.00014 -0.00170 -0.00165 -0.00333 1.49343 D8 -1.63425 -0.00009 -0.00350 -0.00009 -0.00362 -1.63787 D9 0.00005 0.00000 -0.00005 0.00002 -0.00003 0.00002 D10 -0.05786 0.00000 0.00119 -0.00061 0.00055 -0.05731 D11 3.08845 -0.00004 -0.00035 0.00075 0.00036 3.08881 D12 3.09357 0.00005 -0.00056 0.00087 0.00022 3.09379 D13 -0.04331 0.00001 -0.00211 0.00223 0.00003 -0.04327 D14 -1.71286 0.00007 0.00174 0.00016 0.00209 -1.71077 D15 1.43345 0.00002 0.00020 0.00153 0.00190 1.43535 D16 0.66498 0.00003 -0.00097 0.00027 0.00003 0.66500 D17 2.79750 -0.00001 -0.00017 0.00050 0.00042 2.79792 D18 -1.25537 -0.00004 0.00039 0.00016 0.00011 -1.25526 D19 2.78055 -0.00005 0.00028 0.00000 -0.00001 2.78054 D20 -1.37011 -0.00008 0.00108 0.00023 0.00038 -1.36973 D21 0.86021 -0.00011 0.00164 -0.00012 0.00007 0.86028 D22 -1.48944 0.00004 -0.00223 0.00024 -0.00088 -1.49032 D23 0.64309 0.00001 -0.00143 0.00047 -0.00050 0.64259 D24 2.87340 -0.00002 -0.00087 0.00013 -0.00080 2.87260 D25 0.05747 0.00002 -0.00077 0.00043 -0.00030 0.05717 D26 -3.08755 0.00002 -0.00062 -0.00034 -0.00092 -3.08848 D27 -3.09387 -0.00004 0.00089 -0.00101 -0.00003 -3.09390 D28 0.04429 -0.00003 0.00103 -0.00178 -0.00065 0.04364 D29 1.71253 -0.00005 -0.00138 -0.00032 -0.00188 1.71065 D30 -1.43250 -0.00005 -0.00124 -0.00109 -0.00250 -1.43500 D31 -0.66513 -0.00003 0.00114 -0.00034 0.00007 -0.66506 D32 -2.79765 0.00001 0.00033 -0.00056 -0.00032 -2.79797 D33 1.25522 0.00004 -0.00022 -0.00022 -0.00001 1.25520 D34 -2.78072 0.00005 -0.00009 -0.00008 0.00011 -2.78061 D35 1.36995 0.00008 -0.00090 -0.00030 -0.00028 1.36967 D36 -0.86037 0.00011 -0.00146 0.00004 0.00003 -0.86034 D37 1.48928 -0.00004 0.00240 -0.00031 0.00098 1.49026 D38 -0.64324 -0.00001 0.00159 -0.00054 0.00059 -0.64265 D39 -2.87355 0.00002 0.00103 -0.00020 0.00090 -2.87266 D40 -0.05732 -0.00002 0.00062 -0.00037 0.00022 -0.05710 D41 3.08938 0.00000 0.00114 -0.00079 0.00034 3.08972 D42 3.08770 -0.00003 0.00047 0.00040 0.00084 3.08854 D43 -0.04879 -0.00001 0.00099 -0.00002 0.00096 -0.04783 D44 -0.00040 0.00001 0.00043 -0.00018 0.00025 -0.00015 D45 -3.13599 0.00002 0.00050 -0.00043 0.00009 -3.13590 D46 3.13566 -0.00001 -0.00014 0.00028 0.00012 3.13578 D47 0.00006 0.00000 -0.00007 0.00003 -0.00004 0.00002 D48 0.05797 0.00000 -0.00132 0.00066 -0.00063 0.05734 D49 -3.08833 0.00004 0.00022 -0.00070 -0.00044 -3.08878 D50 -3.08915 -0.00001 -0.00138 0.00089 -0.00048 -3.08964 D51 0.04773 0.00003 0.00016 -0.00047 -0.00030 0.04743 D52 0.75200 -0.00005 -0.00028 -0.00169 -0.00197 0.75003 D53 -1.02994 -0.00001 -0.00222 -0.00106 -0.00323 -1.03317 D54 2.11587 -0.00002 -0.00234 -0.00089 -0.00313 2.11274 D55 2.84344 -0.00004 -0.00121 -0.00084 -0.00216 2.84128 D56 1.06150 0.00000 -0.00315 -0.00021 -0.00341 1.05809 D57 -2.07587 0.00000 -0.00326 -0.00004 -0.00331 -2.07918 D58 -1.35448 -0.00007 0.00095 -0.00138 -0.00047 -1.35495 D59 -3.13642 -0.00003 -0.00099 -0.00075 -0.00173 -3.13815 D60 0.00939 -0.00003 -0.00110 -0.00058 -0.00163 0.00776 D61 -0.75198 0.00005 0.00026 0.00170 0.00196 -0.75002 D62 1.02995 0.00001 0.00222 0.00107 0.00322 1.03317 D63 -2.11585 0.00002 0.00232 0.00090 0.00311 -2.11274 D64 -2.84342 0.00004 0.00119 0.00085 0.00214 -2.84128 D65 -1.06149 0.00000 0.00315 0.00021 0.00341 -1.05808 D66 2.07589 0.00000 0.00325 0.00005 0.00330 2.07919 D67 1.35450 0.00007 -0.00097 0.00139 0.00046 1.35496 D68 3.13643 0.00003 0.00098 0.00075 0.00172 3.13815 D69 -0.00937 0.00003 0.00108 0.00059 0.00162 -0.00776 D70 -1.66768 -0.00003 0.00089 -0.00125 -0.00026 -1.66794 D71 1.48297 -0.00002 0.00050 -0.00050 0.00013 1.48310 D72 3.12630 0.00001 0.00113 -0.00037 0.00070 3.12700 D73 -0.00623 0.00002 0.00075 0.00038 0.00109 -0.00514 D74 -0.01069 0.00001 0.00102 -0.00019 0.00081 -0.00988 D75 3.13996 0.00002 0.00064 0.00056 0.00120 3.14116 D76 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00001 D77 3.13309 -0.00001 0.00037 -0.00071 -0.00036 3.13273 D78 -3.13307 0.00001 -0.00038 0.00071 0.00035 -3.13272 D79 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 D80 -1.48300 0.00002 -0.00047 0.00049 -0.00011 -1.48311 D81 1.66770 0.00003 -0.00091 0.00126 0.00025 1.66795 D82 0.00619 -0.00002 -0.00070 -0.00040 -0.00106 0.00513 D83 -3.12630 -0.00001 -0.00113 0.00037 -0.00070 -3.12700 D84 -3.14000 -0.00002 -0.00060 -0.00057 -0.00118 -3.14117 D85 0.01070 -0.00001 -0.00103 0.00020 -0.00082 0.00989 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.016745 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-3.627079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589528 0.255903 -0.414835 2 6 0 -2.589526 -1.077702 -0.414855 3 6 0 -3.152829 -1.868768 0.726100 4 6 0 -3.784609 -1.077908 1.832163 5 6 0 -3.784657 0.256040 1.832156 6 6 0 -3.152770 1.046929 0.726177 7 1 0 -2.176840 0.856261 -1.229524 8 1 0 -2.176821 -1.678034 -1.229554 9 1 0 -4.233462 -1.677206 2.628502 10 1 0 -4.233534 0.855315 2.628498 11 8 0 -3.105115 -3.077080 0.752516 12 8 0 -3.105360 2.255257 0.752468 13 6 0 1.068872 -0.410947 0.670890 14 1 0 0.822772 -0.410953 -0.405746 15 1 0 2.172400 -0.410963 0.746997 16 6 0 0.460531 0.771494 1.396798 17 1 0 0.689014 1.782669 1.119282 18 6 0 -0.352648 0.326471 2.382527 19 1 0 -0.921381 0.908804 3.084537 20 6 0 0.460494 -1.593357 1.396820 21 1 0 0.688950 -2.604542 1.119322 22 6 0 -0.352678 -1.148292 2.382535 23 1 0 -0.921431 -1.730595 3.084554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333604 0.000000 3 C 2.476543 1.498291 0.000000 4 C 2.873373 2.545057 1.499326 0.000000 5 C 2.545054 2.873371 2.477372 1.333948 0.000000 6 C 1.498290 2.476541 2.915697 2.477369 1.499325 7 H 1.092913 2.138739 3.493251 3.962305 3.509875 8 H 2.138739 1.092913 2.193982 3.509878 3.962303 9 H 3.962491 3.510549 2.196268 1.093061 2.138465 10 H 3.510546 3.962489 3.493947 2.138466 1.093061 11 O 3.568937 2.371941 1.209543 2.371506 3.568906 12 O 2.371940 3.568941 4.124382 3.568908 2.371505 13 C 3.873935 3.873923 4.466660 5.034845 5.034893 14 H 3.476862 3.476840 4.383116 5.165367 5.165412 15 H 4.946769 4.946755 5.521204 6.091662 6.091715 16 C 3.584788 4.000557 4.525173 4.650918 4.298470 17 H 3.928533 4.613472 5.314823 5.357649 4.780431 18 C 3.582436 3.847164 3.924772 3.748804 3.476572 19 H 3.931234 4.355991 4.272761 3.703179 3.192633 20 C 4.000561 3.584786 3.685353 4.298385 4.650924 21 H 4.613480 3.928530 3.931317 4.780322 5.357632 22 C 3.847148 3.582439 3.332223 3.476494 3.748806 23 H 4.355967 3.931244 3.249698 3.192534 3.703145 6 7 8 9 10 6 C 0.000000 7 H 2.193983 0.000000 8 H 3.493248 2.534295 0.000000 9 H 3.493945 5.052971 4.371998 0.000000 10 H 2.196268 4.371994 5.052969 2.532521 0.000000 11 O 4.124369 4.501261 2.597626 2.598488 4.500708 12 O 1.209543 2.597621 4.501264 4.500709 2.598481 13 C 4.466623 3.968883 3.968843 5.792270 5.792336 14 H 4.383104 3.358885 3.358826 6.031215 6.031277 15 H 5.521170 4.942507 4.942463 6.795476 6.795550 16 C 3.685314 3.722966 4.455731 5.435696 4.853695 17 H 3.931304 3.819456 5.070158 6.203164 5.231558 18 C 3.332153 4.081087 4.515836 4.374464 3.924468 19 H 3.249621 4.493335 5.184519 4.226735 3.343828 20 C 4.525102 4.455765 3.722961 4.853586 5.435709 21 H 5.314755 5.070205 3.819460 5.231416 6.203150 22 C 3.924671 4.515836 4.081092 3.924377 4.374470 23 H 4.272641 5.184510 4.493361 3.343708 4.226695 11 12 13 14 15 11 O 0.000000 12 O 5.332337 0.000000 13 C 4.953493 4.953737 0.000000 14 H 4.886522 4.886753 1.104404 0.000000 15 H 5.912730 5.912995 1.106150 1.774912 0.000000 16 C 5.285873 3.915647 1.514988 2.185992 2.179665 17 H 6.176333 3.841246 2.270968 2.674991 2.674144 18 C 4.670886 3.735603 2.343973 3.114462 3.097521 19 H 5.108257 3.467166 3.395371 4.118969 4.096017 20 C 3.915371 5.286050 1.514988 2.185993 2.179666 21 H 3.840933 6.176489 2.270967 2.674990 2.674143 22 C 3.735385 4.671030 2.343973 3.114460 3.097524 23 H 3.466973 5.108345 3.395372 4.118967 4.096021 16 17 18 19 20 16 C 0.000000 17 H 1.073170 0.000000 18 C 1.353132 2.191200 0.000000 19 H 2.185634 2.686864 1.074889 0.000000 20 C 2.364850 3.395113 2.306200 3.319455 0.000000 21 H 3.395112 4.387211 3.357299 4.335763 1.073170 22 C 2.306201 3.357300 1.474764 2.246748 1.353132 23 H 3.319456 4.335764 2.246748 2.639399 2.185635 21 22 23 21 H 0.000000 22 C 2.191201 0.000000 23 H 2.686866 1.074889 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956564 -0.666775 -1.379926 2 6 0 0.956492 0.666829 -1.379950 3 6 0 1.374517 1.457921 -0.178158 4 6 0 1.864888 0.667092 0.997471 5 6 0 1.865009 -0.666856 0.997474 6 6 0 1.374607 -1.457775 -0.178080 7 1 0 0.647692 -1.267153 -2.239347 8 1 0 0.647540 1.267142 -2.239386 9 1 0 2.211914 1.266411 1.843150 10 1 0 2.212124 -1.266109 1.843163 11 8 0 1.323839 2.666231 -0.157842 12 8 0 1.324378 -2.666105 -0.157842 13 6 0 -2.807961 -0.000128 -0.754375 14 1 0 -2.430767 -0.000104 -1.792370 15 1 0 -3.912439 -0.000172 -0.815150 16 6 0 -2.293873 -1.182538 0.041117 17 1 0 -2.486275 -2.193724 -0.262492 18 6 0 -1.608694 -0.737475 1.119735 19 1 0 -1.130992 -1.319780 1.886617 20 6 0 -2.293967 1.182312 0.041135 21 1 0 -2.486454 2.193487 -0.262458 22 6 0 -1.608746 0.737288 1.119742 23 1 0 -1.131088 1.319619 1.886632 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0065825 0.7510037 0.5597062 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.2633588912 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000095 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.535601257729E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 1.0001 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 0.000082693 0.000324407 -0.000152119 2 6 0.000064612 -0.000325847 -0.000161593 3 6 -0.000021485 0.000259357 0.000254196 4 6 0.000049145 0.000228006 -0.000059981 5 6 0.000077063 -0.000229214 -0.000044635 6 6 -0.000074707 -0.000256405 0.000225592 7 1 0.000024193 -0.000104660 -0.000076936 8 1 0.000022915 0.000104708 -0.000077774 9 1 -0.000004853 0.000015523 0.000005677 10 1 -0.000005444 -0.000015510 0.000005293 11 8 0.000013506 0.000005309 0.000001982 12 8 0.000030920 -0.000005844 0.000011325 13 6 -0.000161461 0.000000144 -0.000347409 14 1 -0.000006981 -0.000000079 0.000102793 15 1 0.000107493 -0.000000001 0.000029566 16 6 -0.000068392 -0.000234604 0.000047295 17 1 0.000029682 -0.000048233 -0.000028468 18 6 -0.000058165 0.000302087 0.000097066 19 1 -0.000002460 -0.000046098 0.000025895 20 6 -0.000068754 0.000234719 0.000046508 21 1 0.000029372 0.000047964 -0.000028516 22 6 -0.000056074 -0.000301681 0.000098628 23 1 -0.000002817 0.000045951 0.000025615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347409 RMS 0.000131705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331881 RMS 0.000060381 Search for a local minimum. Step number 21 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 17 18 19 20 21 DE= -3.86D-06 DEPred=-3.63D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.5744D+00 5.4335D-02 Trust test= 1.06D+00 RLast= 1.81D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 ITU= 0 Eigenvalues --- 0.00067 0.00515 0.00539 0.00650 0.00982 Eigenvalues --- 0.01018 0.01673 0.01732 0.01884 0.02053 Eigenvalues --- 0.02176 0.02334 0.02567 0.02780 0.03143 Eigenvalues --- 0.03182 0.03342 0.03401 0.04422 0.05307 Eigenvalues --- 0.05626 0.06907 0.06960 0.07707 0.08146 Eigenvalues --- 0.08229 0.08238 0.09168 0.11120 0.13039 Eigenvalues --- 0.14199 0.15383 0.15942 0.15998 0.16000 Eigenvalues --- 0.16394 0.20333 0.22487 0.24961 0.25000 Eigenvalues --- 0.27229 0.28847 0.32204 0.32498 0.33810 Eigenvalues --- 0.34154 0.34375 0.34499 0.34774 0.35121 Eigenvalues --- 0.35214 0.35257 0.35327 0.35435 0.35465 Eigenvalues --- 0.35977 0.37805 0.39046 0.51775 0.74177 Eigenvalues --- 0.79236 0.90836 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.64041845D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75581 -2.36320 0.65063 -0.51850 0.47525 Iteration 1 RMS(Cart)= 0.01677137 RMS(Int)= 0.00025304 Iteration 2 RMS(Cart)= 0.00012208 RMS(Int)= 0.00023934 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52015 0.00002 0.00005 -0.00011 -0.00029 2.51986 R2 2.83136 0.00005 0.00033 0.00000 0.00019 2.83155 R3 2.06531 0.00001 0.00020 -0.00020 -0.00001 2.06530 R4 6.77427 -0.00010 -0.05026 -0.01807 -0.06833 6.70594 R5 2.83136 0.00005 0.00032 0.00002 0.00020 2.83156 R6 2.06531 0.00001 0.00020 -0.00021 -0.00001 2.06530 R7 6.77426 -0.00010 -0.05024 -0.01813 -0.06836 6.70591 R8 2.83332 -0.00011 -0.00018 0.00003 -0.00001 2.83331 R9 2.28570 0.00000 -0.00022 0.00022 0.00000 2.28570 R10 2.52080 -0.00033 -0.00092 0.00093 0.00027 2.52107 R11 2.06559 0.00000 -0.00007 0.00014 0.00007 2.06565 R12 2.83331 -0.00010 -0.00017 0.00001 -0.00001 2.83330 R13 2.06559 0.00000 -0.00007 0.00014 0.00007 2.06565 R14 2.28570 0.00000 -0.00022 0.00022 0.00000 2.28570 R15 2.08702 -0.00010 0.00053 -0.00029 0.00024 2.08726 R16 2.09032 0.00011 -0.00039 0.00016 -0.00023 2.09009 R17 2.86291 -0.00003 -0.00008 0.00002 0.00009 2.86300 R18 2.86291 -0.00003 -0.00009 0.00003 0.00009 2.86301 R19 2.02800 -0.00003 -0.00016 0.00011 -0.00005 2.02795 R20 2.55705 0.00007 -0.00006 0.00006 -0.00007 2.55698 R21 2.03125 -0.00001 -0.00008 0.00020 0.00012 2.03136 R22 2.78690 0.00008 0.00030 -0.00015 -0.00009 2.78681 R23 2.02800 -0.00003 -0.00016 0.00011 -0.00005 2.02795 R24 2.55705 0.00007 -0.00005 0.00005 -0.00008 2.55697 R25 2.03125 -0.00001 -0.00008 0.00020 0.00012 2.03136 A1 2.12700 -0.00009 0.00005 -0.00008 0.00027 2.12727 A2 2.15233 -0.00004 0.00052 -0.00045 0.00054 2.15287 A3 1.71513 -0.00001 0.00114 0.00034 0.00151 1.71664 A4 2.00381 0.00014 -0.00056 0.00052 -0.00081 2.00301 A5 1.42938 -0.00008 0.01195 -0.00028 0.01176 1.44114 A6 1.54722 0.00007 -0.01279 -0.00072 -0.01349 1.53374 A7 2.12700 -0.00009 0.00003 -0.00005 0.00028 2.12728 A8 2.15233 -0.00004 0.00052 -0.00045 0.00054 2.15287 A9 1.71514 -0.00001 0.00110 0.00040 0.00154 1.71668 A10 2.00381 0.00014 -0.00055 0.00049 -0.00082 2.00299 A11 1.42941 -0.00009 0.01178 0.00005 0.01193 1.44134 A12 1.54722 0.00007 -0.01277 -0.00076 -0.01351 1.53371 A13 2.02828 0.00008 -0.00023 0.00038 -0.00015 2.02813 A14 2.12850 -0.00005 0.00005 -0.00023 -0.00003 2.12847 A15 2.12639 -0.00004 0.00017 -0.00014 0.00018 2.12658 A16 2.12644 0.00001 0.00034 -0.00027 0.00021 2.12665 A17 2.00565 0.00001 -0.00020 0.00034 0.00007 2.00572 A18 2.15108 -0.00002 -0.00015 -0.00006 -0.00028 2.15081 A19 2.12643 0.00001 0.00036 -0.00029 0.00020 2.12663 A20 2.15108 -0.00002 -0.00015 -0.00005 -0.00027 2.15081 A21 2.00565 0.00001 -0.00020 0.00035 0.00008 2.00573 A22 2.02828 0.00008 -0.00022 0.00036 -0.00015 2.02812 A23 2.12850 -0.00005 0.00005 -0.00023 -0.00003 2.12847 A24 2.12639 -0.00003 0.00017 -0.00014 0.00018 2.12658 A25 1.86438 0.00000 -0.00053 0.00068 0.00021 1.86459 A26 1.95803 0.00004 -0.00070 0.00016 -0.00064 1.95739 A27 1.95803 0.00004 -0.00070 0.00016 -0.00064 1.95739 A28 1.94727 -0.00001 0.00101 -0.00043 0.00049 1.94776 A29 1.94727 -0.00001 0.00101 -0.00043 0.00049 1.94776 A30 1.79088 -0.00006 -0.00002 -0.00020 0.00008 1.79096 A31 1.55804 -0.00005 -0.01100 -0.00242 -0.01333 1.54471 A32 1.75787 -0.00002 -0.00175 -0.00093 -0.00259 1.75528 A33 1.37916 0.00009 0.01331 0.00317 0.01649 1.39564 A34 2.12470 -0.00005 -0.00037 0.00025 0.00029 2.12499 A35 1.91100 0.00009 0.00011 0.00014 -0.00012 1.91087 A36 2.24748 -0.00005 0.00024 -0.00038 -0.00017 2.24731 A37 2.23390 0.00008 0.00062 -0.00016 0.00035 2.23425 A38 1.90593 -0.00006 -0.00009 -0.00004 0.00009 1.90603 A39 2.14331 -0.00002 -0.00053 0.00019 -0.00044 2.14287 A40 1.55804 -0.00005 -0.01096 -0.00250 -0.01338 1.54466 A41 1.75787 -0.00002 -0.00174 -0.00093 -0.00259 1.75527 A42 1.37916 0.00009 0.01329 0.00321 0.01651 1.39566 A43 2.12470 -0.00005 -0.00035 0.00022 0.00027 2.12497 A44 1.91100 0.00009 0.00011 0.00015 -0.00012 1.91088 A45 2.24748 -0.00005 0.00023 -0.00037 -0.00016 2.24732 A46 1.90593 -0.00006 -0.00009 -0.00005 0.00009 1.90602 A47 2.14331 -0.00002 -0.00053 0.00020 -0.00044 2.14287 A48 2.23390 0.00008 0.00061 -0.00015 0.00035 2.23425 D1 0.00006 0.00000 -0.00033 0.00065 0.00032 0.00038 D2 -3.13124 0.00005 -0.00056 0.00108 0.00049 -3.13076 D3 -1.49335 0.00012 -0.01507 0.00035 -0.01475 -1.50810 D4 3.13132 -0.00005 0.00011 -0.00020 -0.00005 3.13127 D5 0.00002 0.00000 -0.00011 0.00023 0.00011 0.00013 D6 1.63791 0.00007 -0.01463 -0.00051 -0.01512 1.62278 D7 1.49343 -0.00012 0.01463 0.00052 0.01518 1.50861 D8 -1.63787 -0.00007 0.01441 0.00095 0.01534 -1.62253 D9 0.00002 0.00000 -0.00011 0.00022 0.00011 0.00013 D10 -0.05731 -0.00001 0.00667 -0.00034 0.00633 -0.05098 D11 3.08881 -0.00003 0.00470 0.00313 0.00782 3.09663 D12 3.09379 0.00004 0.00626 0.00046 0.00667 3.10046 D13 -0.04327 0.00001 0.00429 0.00392 0.00816 -0.03511 D14 -1.71077 0.00005 -0.00211 -0.00057 -0.00263 -1.71340 D15 1.43535 0.00002 -0.00408 0.00289 -0.00114 1.43422 D16 0.66500 0.00005 0.00172 0.00025 0.00239 0.66739 D17 2.79792 -0.00001 -0.00023 -0.00012 -0.00036 2.79756 D18 -1.25526 -0.00005 0.00167 -0.00014 0.00124 -1.25402 D19 2.78054 -0.00006 0.00381 0.00011 0.00359 2.78413 D20 -1.36973 -0.00012 0.00186 -0.00025 0.00084 -1.36889 D21 0.86028 -0.00015 0.00376 -0.00027 0.00244 0.86272 D22 -1.49032 0.00008 0.00226 0.00079 0.00384 -1.48648 D23 0.64259 0.00002 0.00032 0.00042 0.00110 0.64369 D24 2.87260 -0.00002 0.00221 0.00041 0.00270 2.87530 D25 0.05717 0.00001 -0.00581 -0.00136 -0.00717 0.04999 D26 -3.08848 0.00003 -0.00665 0.00072 -0.00593 -3.09440 D27 -3.09390 -0.00003 -0.00560 -0.00176 -0.00731 -3.10122 D28 0.04364 -0.00002 -0.00643 0.00032 -0.00607 0.03757 D29 1.71065 -0.00005 0.00283 -0.00085 0.00193 1.71257 D30 -1.43500 -0.00003 0.00199 0.00123 0.00317 -1.43182 D31 -0.66506 -0.00005 -0.00138 -0.00091 -0.00272 -0.66778 D32 -2.79797 0.00001 0.00055 -0.00050 0.00006 -2.79792 D33 1.25520 0.00005 -0.00134 -0.00051 -0.00156 1.25364 D34 -2.78061 0.00006 -0.00344 -0.00084 -0.00394 -2.78455 D35 1.36967 0.00012 -0.00151 -0.00043 -0.00117 1.36849 D36 -0.86034 0.00015 -0.00340 -0.00043 -0.00279 -0.86313 D37 1.49026 -0.00008 -0.00192 -0.00146 -0.00418 1.48609 D38 -0.64265 -0.00002 0.00000 -0.00105 -0.00141 -0.64405 D39 -2.87266 0.00002 -0.00189 -0.00105 -0.00302 -2.87568 D40 -0.05710 -0.00002 0.00552 0.00191 0.00744 -0.04966 D41 3.08972 0.00000 0.00625 0.00021 0.00647 3.09619 D42 3.08854 -0.00003 0.00636 -0.00016 0.00620 3.09474 D43 -0.04783 -0.00002 0.00709 -0.00186 0.00522 -0.04261 D44 -0.00015 0.00001 0.00087 -0.00171 -0.00085 -0.00099 D45 -3.13590 0.00002 0.00065 -0.00157 -0.00092 -3.13682 D46 3.13578 -0.00001 0.00008 0.00013 0.00021 3.13599 D47 0.00002 0.00000 -0.00014 0.00028 0.00014 0.00016 D48 0.05734 0.00001 -0.00693 0.00087 -0.00606 0.05128 D49 -3.08878 0.00004 -0.00497 -0.00258 -0.00755 -3.09633 D50 -3.08964 0.00000 -0.00673 0.00074 -0.00600 -3.09564 D51 0.04743 0.00003 -0.00477 -0.00272 -0.00749 0.03994 D52 0.75003 -0.00006 -0.01313 -0.00238 -0.01552 0.73450 D53 -1.03317 0.00000 -0.00438 0.00022 -0.00412 -1.03729 D54 2.11274 0.00001 -0.00299 0.00011 -0.00283 2.10992 D55 2.84128 -0.00004 -0.01359 -0.00169 -0.01535 2.82593 D56 1.05809 0.00002 -0.00483 0.00090 -0.00395 1.05414 D57 -2.07918 0.00003 -0.00345 0.00079 -0.00266 -2.08184 D58 -1.35495 -0.00009 -0.01193 -0.00252 -0.01449 -1.36944 D59 -3.13815 -0.00003 -0.00318 0.00008 -0.00309 -3.14124 D60 0.00776 -0.00002 -0.00179 -0.00004 -0.00179 0.00597 D61 -0.75002 0.00006 0.01309 0.00246 0.01557 -0.73445 D62 1.03317 0.00000 0.00436 -0.00019 0.00414 1.03731 D63 -2.11274 -0.00001 0.00295 -0.00003 0.00287 -2.10987 D64 -2.84128 0.00004 0.01354 0.00178 0.01539 -2.82588 D65 -1.05808 -0.00002 0.00482 -0.00088 0.00396 -1.05412 D66 2.07919 -0.00003 0.00341 -0.00071 0.00269 2.08188 D67 1.35496 0.00009 0.01189 0.00261 0.01453 1.36950 D68 3.13815 0.00003 0.00316 -0.00005 0.00310 3.14126 D69 -0.00776 0.00002 0.00175 0.00012 0.00183 -0.00592 D70 -1.66794 -0.00003 -0.00599 -0.00156 -0.00751 -1.67546 D71 1.48310 -0.00003 -0.00565 -0.00153 -0.00714 1.47596 D72 3.12700 0.00000 0.00088 -0.00008 0.00078 3.12777 D73 -0.00514 0.00001 0.00122 -0.00005 0.00115 -0.00399 D74 -0.00988 0.00001 0.00240 -0.00021 0.00218 -0.00770 D75 3.14116 0.00002 0.00274 -0.00018 0.00256 -3.13946 D76 0.00001 0.00000 -0.00006 0.00013 0.00006 0.00007 D77 3.13273 -0.00001 -0.00028 -0.00009 -0.00038 3.13235 D78 -3.13272 0.00001 0.00025 0.00016 0.00041 -3.13231 D79 -0.00001 0.00000 0.00003 -0.00006 -0.00003 -0.00003 D80 -1.48311 0.00003 0.00571 0.00141 0.00708 -1.47603 D81 1.66795 0.00003 0.00595 0.00164 0.00755 1.67550 D82 0.00513 -0.00001 -0.00112 -0.00015 -0.00125 0.00388 D83 -3.12700 0.00000 -0.00088 0.00008 -0.00077 -3.12777 D84 -3.14117 -0.00002 -0.00267 0.00003 -0.00263 3.13938 D85 0.00989 -0.00001 -0.00243 0.00026 -0.00216 0.00773 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.084203 0.001800 NO RMS Displacement 0.016781 0.001200 NO Predicted change in Energy=-4.923242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565520 0.255960 -0.404691 2 6 0 -2.565517 -1.077493 -0.404819 3 6 0 -3.147901 -1.869065 0.726300 4 6 0 -3.789837 -1.078029 1.826368 5 6 0 -3.790147 0.256064 1.826311 6 6 0 -3.147483 1.047287 0.726811 7 1 0 -2.139276 0.856870 -1.211954 8 1 0 -2.139165 -1.678247 -1.212142 9 1 0 -4.246769 -1.677156 2.618277 10 1 0 -4.247229 0.855048 2.618242 11 8 0 -3.105790 -3.077639 0.750157 12 8 0 -3.107384 2.255945 0.749804 13 6 0 1.045067 -0.411103 0.656596 14 1 0 0.778213 -0.411136 -0.415214 15 1 0 2.149724 -0.411218 0.711630 16 6 0 0.450114 0.771505 1.393349 17 1 0 0.675652 1.782713 1.113654 18 6 0 -0.346832 0.326501 2.392204 19 1 0 -0.903877 0.908554 3.103847 20 6 0 0.449859 -1.593499 1.393486 21 1 0 0.675200 -2.604782 1.113905 22 6 0 -0.347038 -1.148217 2.392254 23 1 0 -0.904220 -1.730068 3.103954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333453 0.000000 3 C 2.476700 1.498395 0.000000 4 C 2.873343 2.545025 1.499322 0.000000 5 C 2.545012 2.873332 2.477636 1.334093 0.000000 6 C 1.498391 2.476684 2.916353 2.477623 1.499318 7 H 1.092909 2.138904 3.493548 3.962270 3.509616 8 H 2.138904 1.092909 2.193517 3.509632 3.962259 9 H 3.962558 3.510743 2.196342 1.093096 2.138469 10 H 3.510723 3.962546 3.494103 2.138471 1.093097 11 O 3.569096 2.372014 1.209542 2.371621 3.569317 12 O 2.372007 3.569116 4.125277 3.569330 2.371615 13 C 3.821994 3.821910 4.439763 5.018909 5.019227 14 H 3.409645 3.409498 4.340851 5.131911 5.132203 15 H 4.891301 4.891205 5.494576 6.079939 6.080283 16 C 3.548632 3.968153 4.512570 4.646016 4.293362 17 H 3.891213 4.581672 5.301423 5.350925 4.773039 18 C 3.570739 3.836288 3.929598 3.761271 3.490217 19 H 3.936595 4.360754 4.289936 3.729240 3.223104 20 C 3.968179 3.548614 3.669462 4.292798 4.646060 21 H 4.581729 3.891193 3.912496 4.772329 5.350821 22 C 3.836180 3.570752 3.337643 3.489702 3.761289 23 H 4.360598 3.936655 3.272105 3.222447 3.729030 6 7 8 9 10 6 C 0.000000 7 H 2.193524 0.000000 8 H 3.493534 2.535117 0.000000 9 H 3.494090 5.053067 4.371968 0.000000 10 H 2.196340 4.371942 5.053054 2.532203 0.000000 11 O 4.125203 4.501599 2.596783 2.598665 4.500961 12 O 1.209542 2.596756 4.501616 4.500963 2.598619 13 C 4.439517 3.903751 3.903481 5.783996 5.784426 14 H 4.340773 3.279386 3.278987 6.004608 6.005010 15 H 5.494349 4.868648 4.868350 6.793602 6.794086 16 C 3.669201 3.674212 4.415227 5.436644 4.855139 17 H 3.912398 3.766889 5.030980 6.202000 5.230593 18 C 3.337172 4.060062 4.496974 4.390359 3.942531 19 H 3.271593 4.489434 5.181239 4.254010 3.378858 20 C 4.512104 4.415455 3.674170 4.854423 5.436731 21 H 5.300977 5.031295 3.766910 5.229666 6.201916 22 C 3.928923 4.496977 4.060088 3.941924 4.390402 23 H 4.289143 5.181185 4.489594 3.378064 4.253757 11 12 13 14 15 11 O 0.000000 12 O 5.333585 0.000000 13 C 4.934448 4.936060 0.000000 14 H 4.853227 4.854736 1.104530 0.000000 15 H 5.893362 5.895117 1.106027 1.775055 0.000000 16 C 5.279589 3.908134 1.515037 2.185679 2.179965 17 H 6.168830 3.829843 2.271168 2.675992 2.673546 18 C 4.679352 3.747117 2.343881 3.113107 3.098604 19 H 5.126209 3.494629 3.395426 4.117621 4.097435 20 C 3.906301 5.280770 1.515038 2.185680 2.179968 21 H 3.827766 6.169861 2.271158 2.675986 2.673532 22 C 3.745647 4.680328 2.343885 3.113094 3.098626 23 H 3.493311 5.126818 3.395430 4.117610 4.097457 16 17 18 19 20 16 C 0.000000 17 H 1.073145 0.000000 18 C 1.353094 2.191054 0.000000 19 H 2.185836 2.686993 1.074952 0.000000 20 C 2.365004 3.395306 2.306199 3.319368 0.000000 21 H 3.395301 4.387496 3.357233 4.335537 1.073144 22 C 2.306207 3.357240 1.474717 2.246495 1.353092 23 H 3.319376 4.335541 2.246496 2.638622 2.185836 21 22 23 21 H 0.000000 22 C 2.191056 0.000000 23 H 2.687003 1.074951 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929531 -0.666557 -1.374624 2 6 0 0.929044 0.666896 -1.374789 3 6 0 1.369337 1.458667 -0.181295 4 6 0 1.873108 0.667853 0.988661 5 6 0 1.873925 -0.666240 0.988680 6 6 0 1.369955 -1.457686 -0.180757 7 1 0 0.604787 -1.267614 -2.227691 8 1 0 0.603748 1.267503 -2.227962 9 1 0 2.230180 1.267136 1.830218 10 1 0 2.231592 -1.265066 1.830310 11 8 0 1.324185 2.667224 -0.162766 12 8 0 1.327813 -2.666359 -0.162774 13 6 0 -2.783527 -0.000871 -0.760053 14 1 0 -2.388384 -0.000719 -1.791484 15 1 0 -3.886684 -0.001173 -0.839687 16 6 0 -2.282086 -1.183268 0.043582 17 1 0 -2.471578 -2.194557 -0.261423 18 6 0 -1.612616 -0.737982 1.131880 19 1 0 -1.145975 -1.319839 1.905967 20 6 0 -2.282737 1.181736 0.043682 21 1 0 -2.472807 2.192939 -0.261242 22 6 0 -1.612971 0.736735 1.131913 23 1 0 -1.146638 1.318783 1.906041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0062079 0.7550136 0.5618807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 416.5362513056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000014 -0.001337 -0.000178 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.534751361090E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 1.0001 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 0.000129306 0.000569994 -0.000093971 2 6 0.000008481 -0.000578881 -0.000159688 3 6 0.000108982 0.000369505 0.000337056 4 6 -0.000031900 0.000384396 -0.000099530 5 6 0.000154240 -0.000391595 0.000005838 6 6 -0.000246334 -0.000352863 0.000140096 7 1 0.000023754 -0.000152388 -0.000115999 8 1 0.000015165 0.000152862 -0.000121598 9 1 0.000010649 0.000017118 -0.000009501 10 1 0.000006647 -0.000017067 -0.000012055 11 8 -0.000023937 0.000022235 -0.000014295 12 8 0.000092392 -0.000024447 0.000049918 13 6 -0.000184408 0.000001101 -0.000383656 14 1 0.000034488 -0.000000484 0.000130442 15 1 0.000128502 0.000000059 0.000047265 16 6 -0.000013307 -0.000250187 0.000076060 17 1 -0.000006696 -0.000044358 -0.000094431 18 6 -0.000122597 0.000324622 0.000167491 19 1 0.000026123 -0.000033633 -0.000000859 20 6 -0.000015637 0.000250815 0.000070894 21 1 -0.000008845 0.000042431 -0.000094814 22 6 -0.000108758 -0.000321937 0.000178026 23 1 0.000023690 0.000032702 -0.000002688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578881 RMS 0.000181742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000507251 RMS 0.000078755 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -8.50D-06 DEPred=-4.92D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 3.5744D+00 3.6048D-01 Trust test= 1.73D+00 RLast= 1.20D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 1 0 Eigenvalues --- 0.00037 0.00489 0.00545 0.00591 0.00976 Eigenvalues --- 0.01068 0.01670 0.01796 0.01885 0.02053 Eigenvalues --- 0.02181 0.02333 0.02531 0.02785 0.03142 Eigenvalues --- 0.03188 0.03348 0.03415 0.04386 0.05280 Eigenvalues --- 0.05624 0.06909 0.06988 0.07695 0.08133 Eigenvalues --- 0.08178 0.08203 0.09189 0.11205 0.12961 Eigenvalues --- 0.14221 0.15444 0.15989 0.15998 0.16000 Eigenvalues --- 0.16433 0.21110 0.22491 0.24952 0.25000 Eigenvalues --- 0.27194 0.28825 0.32208 0.32520 0.33874 Eigenvalues --- 0.34157 0.34412 0.34506 0.34853 0.35121 Eigenvalues --- 0.35251 0.35257 0.35313 0.35435 0.35465 Eigenvalues --- 0.36016 0.38501 0.39063 0.53647 0.74567 Eigenvalues --- 0.79320 0.90957 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.45924433D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36481 2.28975 -5.07553 1.18482 0.23615 Iteration 1 RMS(Cart)= 0.02478159 RMS(Int)= 0.00012011 Iteration 2 RMS(Cart)= 0.00016777 RMS(Int)= 0.00004208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51986 0.00011 0.00009 0.00024 0.00036 2.52022 R2 2.83155 -0.00001 0.00087 -0.00070 0.00016 2.83171 R3 2.06530 0.00001 0.00019 -0.00025 -0.00005 2.06525 R4 6.70594 -0.00008 -0.11212 -0.01326 -0.12537 6.58057 R5 2.83156 -0.00001 0.00087 -0.00070 0.00016 2.83171 R6 2.06530 0.00001 0.00019 -0.00025 -0.00005 2.06525 R7 6.70591 -0.00009 -0.11210 -0.01324 -0.12533 6.58058 R8 2.83331 -0.00013 -0.00041 -0.00005 -0.00044 2.83286 R9 2.28570 -0.00002 -0.00008 0.00011 0.00003 2.28574 R10 2.52107 -0.00051 -0.00065 0.00039 -0.00024 2.52083 R11 2.06565 -0.00002 -0.00002 0.00004 0.00002 2.06567 R12 2.83330 -0.00012 -0.00040 -0.00004 -0.00044 2.83286 R13 2.06565 -0.00002 -0.00002 0.00004 0.00002 2.06567 R14 2.28570 -0.00002 -0.00008 0.00011 0.00003 2.28574 R15 2.08726 -0.00013 0.00021 -0.00026 -0.00006 2.08720 R16 2.09009 0.00013 0.00002 0.00000 0.00002 2.09011 R17 2.86300 -0.00002 -0.00024 0.00007 -0.00021 2.86279 R18 2.86301 -0.00002 -0.00024 0.00007 -0.00022 2.86279 R19 2.02795 -0.00002 -0.00031 0.00030 -0.00002 2.02793 R20 2.55698 0.00012 0.00024 -0.00001 0.00024 2.55721 R21 2.03136 -0.00003 0.00029 -0.00016 0.00013 2.03150 R22 2.78681 0.00011 -0.00029 0.00038 0.00011 2.78692 R23 2.02795 -0.00002 -0.00031 0.00030 -0.00001 2.02793 R24 2.55697 0.00012 0.00024 -0.00001 0.00024 2.55721 R25 2.03136 -0.00003 0.00029 -0.00016 0.00013 2.03150 A1 2.12727 -0.00013 -0.00020 -0.00004 -0.00024 2.12702 A2 2.15287 -0.00007 0.00026 -0.00054 -0.00019 2.15267 A3 1.71664 -0.00002 0.00233 0.00032 0.00270 1.71934 A4 2.00301 0.00019 -0.00008 0.00060 0.00043 2.00344 A5 1.44114 -0.00008 0.00901 0.00018 0.00917 1.45032 A6 1.53374 0.00009 -0.01309 0.00062 -0.01248 1.52125 A7 2.12728 -0.00013 -0.00022 -0.00005 -0.00026 2.12702 A8 2.15287 -0.00007 0.00026 -0.00055 -0.00019 2.15267 A9 1.71668 -0.00002 0.00231 0.00031 0.00267 1.71934 A10 2.00299 0.00020 -0.00007 0.00060 0.00045 2.00344 A11 1.44134 -0.00010 0.00890 0.00009 0.00897 1.45030 A12 1.53371 0.00009 -0.01308 0.00063 -0.01246 1.52125 A13 2.02813 0.00011 0.00041 0.00025 0.00062 2.02875 A14 2.12847 -0.00005 -0.00028 -0.00025 -0.00052 2.12795 A15 2.12658 -0.00005 -0.00013 0.00000 -0.00011 2.12647 A16 2.12665 0.00002 0.00022 -0.00022 0.00000 2.12664 A17 2.00572 0.00000 0.00029 -0.00006 0.00023 2.00596 A18 2.15081 -0.00002 -0.00052 0.00028 -0.00023 2.15058 A19 2.12663 0.00003 0.00023 -0.00022 0.00001 2.12664 A20 2.15081 -0.00002 -0.00052 0.00028 -0.00023 2.15058 A21 2.00573 -0.00001 0.00029 -0.00006 0.00023 2.00596 A22 2.02812 0.00010 0.00042 0.00025 0.00063 2.02876 A23 2.12847 -0.00005 -0.00029 -0.00025 -0.00051 2.12795 A24 2.12658 -0.00005 -0.00013 0.00000 -0.00011 2.12647 A25 1.86459 0.00000 0.00042 0.00011 0.00050 1.86509 A26 1.95739 0.00004 -0.00008 -0.00012 -0.00018 1.95721 A27 1.95739 0.00004 -0.00008 -0.00012 -0.00018 1.95721 A28 1.94776 0.00000 0.00015 -0.00008 0.00013 1.94788 A29 1.94776 0.00000 0.00015 -0.00008 0.00012 1.94788 A30 1.79096 -0.00007 -0.00062 0.00027 -0.00043 1.79053 A31 1.54471 -0.00003 -0.01585 -0.00243 -0.01837 1.52634 A32 1.75528 -0.00004 -0.00410 -0.00076 -0.00482 1.75045 A33 1.39564 0.00009 0.02001 0.00330 0.02333 1.41897 A34 2.12499 -0.00006 -0.00001 -0.00010 -0.00019 2.12480 A35 1.91087 0.00011 0.00058 -0.00018 0.00051 1.91138 A36 2.24731 -0.00005 -0.00057 0.00027 -0.00032 2.24699 A37 2.23425 0.00006 0.00022 -0.00020 0.00004 2.23429 A38 1.90603 -0.00007 -0.00028 0.00004 -0.00029 1.90574 A39 2.14287 0.00002 0.00006 0.00016 0.00024 2.14311 A40 1.54466 -0.00003 -0.01582 -0.00241 -0.01832 1.52634 A41 1.75527 -0.00004 -0.00410 -0.00076 -0.00482 1.75045 A42 1.39566 0.00009 0.02000 0.00329 0.02330 1.41897 A43 2.12497 -0.00006 0.00000 -0.00009 -0.00017 2.12480 A44 1.91088 0.00011 0.00057 -0.00018 0.00050 1.91138 A45 2.24732 -0.00005 -0.00058 0.00027 -0.00033 2.24699 A46 1.90602 -0.00007 -0.00028 0.00004 -0.00028 1.90574 A47 2.14287 0.00002 0.00006 0.00016 0.00024 2.14311 A48 2.23425 0.00006 0.00021 -0.00020 0.00004 2.23429 D1 0.00038 -0.00002 -0.00022 -0.00019 -0.00041 -0.00003 D2 -3.13076 0.00003 0.00206 -0.00134 0.00071 -3.13004 D3 -1.50810 0.00012 -0.01215 -0.00047 -0.01262 -1.52072 D4 3.13127 -0.00006 -0.00236 0.00109 -0.00126 3.13000 D5 0.00013 -0.00001 -0.00008 -0.00007 -0.00014 -0.00001 D6 1.62278 0.00008 -0.01429 0.00080 -0.01348 1.60931 D7 1.50861 -0.00014 0.01186 0.00022 0.01208 1.52069 D8 -1.62253 -0.00009 0.01414 -0.00093 0.01320 -1.60933 D9 0.00013 0.00000 -0.00007 -0.00006 -0.00014 -0.00001 D10 -0.05098 0.00001 0.00973 -0.00009 0.00965 -0.04133 D11 3.09663 -0.00006 0.00768 -0.00006 0.00763 3.10426 D12 3.10046 0.00005 0.01171 -0.00126 0.01044 3.11090 D13 -0.03511 -0.00003 0.00965 -0.00123 0.00842 -0.02669 D14 -1.71340 0.00008 0.00144 -0.00059 0.00082 -1.71257 D15 1.43422 0.00000 -0.00062 -0.00056 -0.00120 1.43302 D16 0.66739 0.00005 0.00329 0.00041 0.00364 0.67103 D17 2.79756 -0.00002 -0.00027 -0.00025 -0.00048 2.79707 D18 -1.25402 -0.00007 0.00144 0.00041 0.00195 -1.25207 D19 2.78413 -0.00009 0.00392 0.00036 0.00413 2.78826 D20 -1.36889 -0.00016 0.00036 -0.00030 0.00001 -1.36888 D21 0.86272 -0.00020 0.00207 0.00037 0.00244 0.86516 D22 -1.48648 0.00010 0.00475 0.00085 0.00558 -1.48090 D23 0.64369 0.00003 0.00119 0.00019 0.00145 0.64514 D24 2.87530 -0.00001 0.00290 0.00085 0.00388 2.87918 D25 0.04999 0.00003 -0.00917 0.00058 -0.00859 0.04140 D26 -3.09440 0.00002 -0.00897 -0.00105 -0.01003 -3.10443 D27 -3.10122 -0.00002 -0.01127 0.00164 -0.00963 -3.11085 D28 0.03757 -0.00003 -0.01107 0.00000 -0.01107 0.02650 D29 1.71257 -0.00004 -0.00096 0.00100 0.00006 1.71263 D30 -1.43182 -0.00006 -0.00076 -0.00063 -0.00138 -1.43320 D31 -0.66778 -0.00005 -0.00307 -0.00022 -0.00323 -0.67101 D32 -2.79792 0.00002 0.00048 0.00043 0.00087 -2.79705 D33 1.25364 0.00006 -0.00122 -0.00022 -0.00155 1.25210 D34 -2.78455 0.00009 -0.00367 -0.00015 -0.00368 -2.78823 D35 1.36849 0.00016 -0.00013 0.00049 0.00042 1.36891 D36 -0.86313 0.00020 -0.00183 -0.00016 -0.00200 -0.86513 D37 1.48609 -0.00010 -0.00452 -0.00066 -0.00516 1.48093 D38 -0.64405 -0.00003 -0.00097 -0.00001 -0.00106 -0.64511 D39 -2.87568 0.00001 -0.00268 -0.00067 -0.00348 -2.87915 D40 -0.04966 -0.00005 0.00896 -0.00073 0.00824 -0.04141 D41 3.09619 -0.00001 0.00894 -0.00042 0.00853 3.10472 D42 3.09474 -0.00003 0.00876 0.00090 0.00968 3.10442 D43 -0.04261 0.00001 0.00875 0.00122 0.00997 -0.03264 D44 -0.00099 0.00004 0.00058 0.00049 0.00107 0.00007 D45 -3.13682 0.00004 -0.00012 0.00026 0.00014 -3.13668 D46 3.13599 0.00000 0.00060 0.00015 0.00076 3.13675 D47 0.00016 0.00000 -0.00009 -0.00008 -0.00017 -0.00001 D48 0.05128 -0.00002 -0.00990 -0.00007 -0.00998 0.04130 D49 -3.09633 0.00006 -0.00785 -0.00010 -0.00796 -3.10429 D50 -3.09564 -0.00002 -0.00926 0.00015 -0.00912 -3.10476 D51 0.03994 0.00006 -0.00721 0.00011 -0.00711 0.03284 D52 0.73450 -0.00006 -0.01694 -0.00258 -0.01950 0.71500 D53 -1.03729 0.00002 -0.00218 -0.00015 -0.00235 -1.03964 D54 2.10992 0.00002 -0.00147 0.00007 -0.00143 2.10849 D55 2.82593 -0.00003 -0.01637 -0.00257 -0.01889 2.80704 D56 1.05414 0.00004 -0.00161 -0.00014 -0.00174 1.05240 D57 -2.08184 0.00004 -0.00090 0.00008 -0.00082 -2.08266 D58 -1.36944 -0.00008 -0.01644 -0.00254 -0.01894 -1.38838 D59 -3.14124 0.00000 -0.00168 -0.00012 -0.00179 3.14016 D60 0.00597 -0.00001 -0.00097 0.00010 -0.00087 0.00510 D61 -0.73445 0.00006 0.01691 0.00255 0.01944 -0.71501 D62 1.03731 -0.00002 0.00217 0.00014 0.00233 1.03963 D63 -2.10987 -0.00002 0.00144 -0.00009 0.00138 -2.10849 D64 -2.82588 0.00003 0.01634 0.00254 0.01884 -2.80704 D65 -1.05412 -0.00004 0.00160 0.00013 0.00172 -1.05240 D66 2.08188 -0.00004 0.00087 -0.00010 0.00078 2.08266 D67 1.36950 0.00008 0.01641 0.00252 0.01888 1.38838 D68 3.14126 0.00000 0.00167 0.00011 0.00177 -3.14016 D69 -0.00592 0.00000 0.00094 -0.00012 0.00082 -0.00510 D70 -1.67546 -0.00002 -0.00986 -0.00126 -0.01116 -1.68662 D71 1.47596 -0.00002 -0.00917 -0.00141 -0.01064 1.46532 D72 3.12777 0.00000 -0.00003 0.00011 0.00010 3.12787 D73 -0.00399 0.00000 0.00066 -0.00005 0.00062 -0.00337 D74 -0.00770 0.00000 0.00074 0.00035 0.00109 -0.00660 D75 -3.13946 0.00000 0.00144 0.00020 0.00162 -3.13785 D76 0.00007 0.00000 -0.00004 -0.00004 -0.00008 -0.00001 D77 3.13235 0.00000 -0.00063 0.00016 -0.00046 3.13190 D78 -3.13231 0.00000 0.00061 -0.00018 0.00041 -3.13190 D79 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00000 D80 -1.47603 0.00002 0.00921 0.00145 0.01071 -1.46532 D81 1.67550 0.00002 0.00984 0.00124 0.01111 1.68662 D82 0.00388 0.00000 -0.00059 0.00010 -0.00050 0.00338 D83 -3.12777 0.00000 0.00003 -0.00011 -0.00010 -3.12787 D84 3.13938 0.00000 -0.00139 -0.00015 -0.00153 3.13785 D85 0.00773 0.00000 -0.00076 -0.00037 -0.00113 0.00660 Item Value Threshold Converged? Maximum Force 0.000507 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.125732 0.001800 NO RMS Displacement 0.024771 0.001200 NO Predicted change in Energy=-6.330416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526229 0.255884 -0.392642 2 6 0 -2.526224 -1.077759 -0.392631 3 6 0 -3.128575 -1.868923 0.728382 4 6 0 -3.779765 -1.077905 1.822688 5 6 0 -3.779747 0.256060 1.822690 6 6 0 -3.128615 1.047063 0.728341 7 1 0 -2.084777 0.856519 -1.191859 8 1 0 -2.084777 -1.678405 -1.191841 9 1 0 -4.243549 -1.676748 2.610833 10 1 0 -4.243522 0.854913 2.610833 11 8 0 -3.095687 -3.077880 0.747769 12 8 0 -3.095582 2.256016 0.747793 13 6 0 1.001595 -0.410902 0.638039 14 1 0 0.711679 -0.410902 -0.427734 15 1 0 2.107178 -0.410891 0.669773 16 6 0 0.422030 0.771296 1.387374 17 1 0 0.642781 1.782550 1.104079 18 6 0 -0.354694 0.326464 2.402276 19 1 0 -0.896958 0.908667 3.125231 20 6 0 0.422056 -1.593119 1.387367 21 1 0 0.642826 -2.604367 1.104066 22 6 0 -0.354674 -1.148309 2.402275 23 1 0 -0.896925 -1.730527 3.125227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333643 0.000000 3 C 2.476756 1.498478 0.000000 4 C 2.873679 2.545388 1.499087 0.000000 5 C 2.545389 2.873681 2.477314 1.333965 0.000000 6 C 1.498478 2.476756 2.915986 2.477314 1.499086 7 H 1.092881 2.138942 3.493547 3.962634 3.510125 8 H 2.138942 1.092881 2.193872 3.510124 3.962635 9 H 3.962968 3.511237 2.196296 1.093106 2.138230 10 H 3.511238 3.962969 3.493709 2.138230 1.093106 11 O 3.569146 2.371768 1.209560 2.371352 3.569110 12 O 2.371768 3.569144 4.125116 3.569108 2.371352 13 C 3.735297 3.735303 4.380901 4.970884 4.970861 14 H 3.306037 3.306047 4.267315 5.067776 5.067756 15 H 4.800185 4.800191 5.435293 6.035745 6.035721 16 C 3.482289 3.908917 4.473458 4.611304 4.255573 17 H 3.822761 4.523726 5.262844 5.315780 4.733426 18 C 3.540072 3.807741 3.913574 3.746904 3.474459 19 H 3.931421 4.356116 4.294182 3.735460 3.230012 20 C 3.908916 3.482290 3.621783 4.255614 4.611303 21 H 4.523724 3.822763 3.860763 4.733478 5.315789 22 C 3.807751 3.540071 3.318995 3.474496 3.746904 23 H 4.356129 3.931418 3.277848 3.230061 3.735478 6 7 8 9 10 6 C 0.000000 7 H 2.193871 0.000000 8 H 3.493548 2.534924 0.000000 9 H 3.493709 5.053533 4.372714 0.000000 10 H 2.196296 4.372716 5.053534 2.531660 0.000000 11 O 4.125121 4.501510 2.596644 2.598415 4.500599 12 O 1.209560 2.596645 4.501508 4.500597 2.598417 13 C 4.380919 3.805335 3.805353 5.745068 5.745037 14 H 4.267321 3.163923 3.163951 5.948910 5.948882 15 H 5.435310 4.758623 4.758643 6.760314 6.760279 16 C 3.621803 3.597748 4.351720 5.409011 4.824026 17 H 3.860770 3.683535 4.968805 6.173594 5.196804 18 C 3.319030 4.023922 4.464344 4.379446 3.930107 19 H 3.277885 4.477823 5.171167 4.260123 3.386294 20 C 4.473493 4.351706 3.597750 4.824078 5.409006 21 H 5.262878 4.968785 3.683533 5.196873 6.173602 22 C 3.913625 4.464346 4.023920 3.930151 4.379444 23 H 4.294242 5.171173 4.477811 3.386353 4.260143 11 12 13 14 15 11 O 0.000000 12 O 5.333896 0.000000 13 C 4.890044 4.889924 0.000000 14 H 4.794853 4.794742 1.104501 0.000000 15 H 5.847112 5.846981 1.106039 1.775370 0.000000 16 C 5.253531 3.871312 1.514923 2.185430 2.179963 17 H 6.142221 3.785032 2.270941 2.676272 2.672876 18 C 4.673328 3.738041 2.344304 3.112847 3.099367 19 H 5.136077 3.507350 3.395863 4.117345 4.098212 20 C 3.871449 5.253444 1.514924 2.185431 2.179964 21 H 3.785188 6.142145 2.270943 2.676273 2.672877 22 C 3.738153 4.673255 2.344304 3.112849 3.099366 23 H 3.507452 5.136031 3.395864 4.117347 4.098211 16 17 18 19 20 16 C 0.000000 17 H 1.073136 0.000000 18 C 1.353219 2.190995 0.000000 19 H 2.186034 2.686917 1.075022 0.000000 20 C 2.364415 3.394719 2.306118 3.319472 0.000000 21 H 3.394719 4.386917 3.357107 4.335602 1.073137 22 C 2.306118 3.357107 1.474773 2.246750 1.353219 23 H 3.319472 4.335602 2.246750 2.639194 2.186034 21 22 23 21 H 0.000000 22 C 2.190995 0.000000 23 H 2.686917 1.075022 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887475 -0.666834 -1.370051 2 6 0 0.887512 0.666809 -1.370038 3 6 0 1.352820 1.457955 -0.185550 4 6 0 1.869735 0.666919 0.978204 5 6 0 1.869673 -0.667046 0.978201 6 6 0 1.352770 -1.458031 -0.185591 7 1 0 0.543811 -1.267457 -2.215945 8 1 0 0.543890 1.267467 -2.215924 9 1 0 2.236886 1.265748 1.815750 10 1 0 2.236778 -1.265912 1.815742 11 8 0 1.317905 2.666914 -0.170194 12 8 0 1.317625 -2.666982 -0.170192 13 6 0 -2.737598 0.000068 -0.764632 14 1 0 -2.323444 0.000057 -1.788546 15 1 0 -3.839154 0.000093 -0.864120 16 6 0 -2.250942 -1.182147 0.048093 17 1 0 -2.436603 -2.193395 -0.259364 18 6 0 -1.599928 -0.737338 1.147879 19 1 0 -1.147163 -1.319557 1.929991 20 6 0 -2.250890 1.182268 0.048088 21 1 0 -2.436505 2.193522 -0.259375 22 6 0 -1.599899 0.737435 1.147878 23 1 0 -1.147111 1.319637 1.929988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0056649 0.7690825 0.5698147 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.5612093911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000017 -0.002165 0.000226 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.533428254340E-02 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 1.0001 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 0.000026952 0.000336262 -0.000086209 2 6 0.000035642 -0.000336139 -0.000080568 3 6 -0.000004915 0.000284135 0.000053547 4 6 0.000004006 0.000285479 0.000011883 5 6 -0.000009738 -0.000285509 0.000004291 6 6 0.000021517 -0.000284439 0.000068622 7 1 -0.000050739 -0.000131486 -0.000099763 8 1 -0.000050062 0.000131462 -0.000099458 9 1 0.000005595 -0.000012010 -0.000021233 10 1 0.000005823 0.000011975 -0.000021115 11 8 0.000037692 -0.000059275 0.000030130 12 8 0.000029029 0.000059635 0.000025195 13 6 -0.000204535 -0.000000448 -0.000274789 14 1 0.000069950 0.000000004 0.000103888 15 1 0.000124149 -0.000000020 0.000035184 16 6 -0.000043829 -0.000117935 0.000207620 17 1 -0.000039364 -0.000004687 -0.000123169 18 6 0.000020315 0.000273595 0.000117013 19 1 0.000042824 -0.000064575 -0.000025933 20 6 -0.000043377 0.000118119 0.000207620 21 1 -0.000039198 0.000004896 -0.000123111 22 6 0.000019270 -0.000273681 0.000116139 23 1 0.000042993 0.000064641 -0.000025785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336262 RMS 0.000128463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317541 RMS 0.000054739 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -1.32D-05 DEPred=-6.33D-06 R= 2.09D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.5744D+00 5.8946D-01 Trust test= 2.09D+00 RLast= 1.96D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 1 0 Eigenvalues --- 0.00043 0.00426 0.00558 0.00585 0.00982 Eigenvalues --- 0.01066 0.01670 0.01789 0.01871 0.02054 Eigenvalues --- 0.02180 0.02330 0.02459 0.02790 0.03150 Eigenvalues --- 0.03192 0.03384 0.03416 0.04276 0.05190 Eigenvalues --- 0.05618 0.06905 0.07019 0.07682 0.08109 Eigenvalues --- 0.08137 0.08180 0.08906 0.11265 0.12895 Eigenvalues --- 0.14233 0.15007 0.15822 0.15998 0.16000 Eigenvalues --- 0.16482 0.18347 0.22494 0.24936 0.25000 Eigenvalues --- 0.27064 0.28787 0.32211 0.32247 0.32729 Eigenvalues --- 0.34160 0.34224 0.34449 0.34773 0.35121 Eigenvalues --- 0.35254 0.35257 0.35291 0.35435 0.35465 Eigenvalues --- 0.35892 0.37612 0.39081 0.52459 0.74058 Eigenvalues --- 0.78302 0.89070 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.25313120D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87006 0.30931 0.86091 -1.66561 0.62534 Iteration 1 RMS(Cart)= 0.00723060 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00002503 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52022 0.00001 0.00027 0.00010 0.00036 2.52058 R2 2.83171 -0.00006 0.00018 -0.00026 -0.00010 2.83162 R3 2.06525 -0.00002 0.00006 -0.00014 -0.00008 2.06517 R4 6.58057 0.00003 0.01193 -0.00176 0.01017 6.59074 R5 2.83171 -0.00006 0.00017 -0.00026 -0.00009 2.83162 R6 2.06525 -0.00002 0.00006 -0.00014 -0.00008 2.06517 R7 6.58058 0.00003 0.01194 -0.00179 0.01015 6.59072 R8 2.83286 -0.00003 -0.00018 0.00003 -0.00014 2.83272 R9 2.28574 0.00006 -0.00001 0.00012 0.00011 2.28585 R10 2.52083 -0.00032 -0.00042 0.00016 -0.00025 2.52058 R11 2.06567 -0.00001 -0.00004 0.00001 -0.00004 2.06563 R12 2.83286 -0.00003 -0.00017 0.00002 -0.00015 2.83272 R13 2.06567 -0.00001 -0.00004 0.00001 -0.00004 2.06563 R14 2.28574 0.00006 -0.00001 0.00012 0.00011 2.28585 R15 2.08720 -0.00012 -0.00018 -0.00017 -0.00035 2.08685 R16 2.09011 0.00013 0.00029 0.00005 0.00034 2.09045 R17 2.86279 0.00001 -0.00015 0.00007 -0.00007 2.86272 R18 2.86279 0.00001 -0.00015 0.00007 -0.00007 2.86272 R19 2.02793 0.00002 -0.00006 0.00016 0.00010 2.02803 R20 2.55721 0.00000 0.00009 -0.00003 0.00005 2.55727 R21 2.03150 -0.00007 0.00002 -0.00012 -0.00010 2.03140 R22 2.78692 0.00012 0.00001 0.00021 0.00021 2.78713 R23 2.02793 0.00002 -0.00006 0.00016 0.00010 2.02803 R24 2.55721 0.00000 0.00009 -0.00003 0.00005 2.55727 R25 2.03150 -0.00007 0.00002 -0.00012 -0.00010 2.03140 A1 2.12702 -0.00007 -0.00031 -0.00008 -0.00037 2.12666 A2 2.15267 -0.00006 -0.00034 -0.00042 -0.00074 2.15194 A3 1.71934 0.00000 -0.00034 0.00004 -0.00030 1.71905 A4 2.00344 0.00012 0.00064 0.00051 0.00110 2.00454 A5 1.45032 -0.00007 -0.00563 -0.00232 -0.00795 1.44237 A6 1.52125 0.00008 0.00537 0.00276 0.00813 1.52938 A7 2.12702 -0.00007 -0.00031 -0.00006 -0.00036 2.12666 A8 2.15267 -0.00006 -0.00034 -0.00043 -0.00074 2.15194 A9 1.71934 0.00000 -0.00036 0.00007 -0.00028 1.71906 A10 2.00344 0.00012 0.00065 0.00049 0.00109 2.00453 A11 1.45030 -0.00007 -0.00570 -0.00215 -0.00784 1.44246 A12 1.52125 0.00008 0.00538 0.00274 0.00811 1.52937 A13 2.02875 0.00007 0.00031 0.00017 0.00047 2.02922 A14 2.12795 -0.00002 -0.00010 -0.00010 -0.00020 2.12776 A15 2.12647 -0.00004 -0.00021 -0.00006 -0.00027 2.12620 A16 2.12664 0.00000 -0.00009 -0.00014 -0.00022 2.12642 A17 2.00596 -0.00002 0.00008 -0.00001 0.00006 2.00602 A18 2.15058 0.00002 0.00001 0.00016 0.00016 2.15073 A19 2.12664 0.00000 -0.00009 -0.00015 -0.00023 2.12642 A20 2.15058 0.00002 0.00000 0.00016 0.00016 2.15074 A21 2.00596 -0.00002 0.00008 -0.00001 0.00006 2.00602 A22 2.02876 0.00007 0.00031 0.00016 0.00046 2.02922 A23 2.12795 -0.00002 -0.00010 -0.00010 -0.00020 2.12775 A24 2.12647 -0.00004 -0.00021 -0.00007 -0.00027 2.12620 A25 1.86509 -0.00001 0.00002 0.00022 0.00024 1.86533 A26 1.95721 0.00002 0.00062 -0.00012 0.00048 1.95770 A27 1.95721 0.00002 0.00062 -0.00012 0.00048 1.95770 A28 1.94788 0.00000 -0.00046 -0.00005 -0.00053 1.94735 A29 1.94788 0.00000 -0.00046 -0.00005 -0.00053 1.94735 A30 1.79053 -0.00003 -0.00037 0.00011 -0.00017 1.79036 A31 1.52634 -0.00006 0.00464 -0.00100 0.00365 1.52999 A32 1.75045 -0.00006 0.00041 -0.00013 0.00028 1.75073 A33 1.41897 0.00013 -0.00538 0.00111 -0.00427 1.41469 A34 2.12480 -0.00004 -0.00024 -0.00009 -0.00031 2.12449 A35 1.91138 0.00005 0.00037 -0.00009 0.00022 1.91160 A36 2.24699 -0.00001 -0.00012 0.00018 0.00009 2.24708 A37 2.23429 0.00005 -0.00010 0.00007 -0.00005 2.23424 A38 1.90574 -0.00003 -0.00020 0.00003 -0.00013 1.90560 A39 2.14311 -0.00001 0.00030 -0.00010 0.00019 2.14330 A40 1.52634 -0.00006 0.00465 -0.00104 0.00362 1.52997 A41 1.75045 -0.00006 0.00041 -0.00013 0.00028 1.75073 A42 1.41897 0.00013 -0.00539 0.00113 -0.00426 1.41470 A43 2.12480 -0.00004 -0.00024 -0.00011 -0.00032 2.12448 A44 1.91138 0.00005 0.00037 -0.00008 0.00022 1.91160 A45 2.24699 -0.00001 -0.00013 0.00019 0.00010 2.24709 A46 1.90574 -0.00003 -0.00020 0.00002 -0.00014 1.90560 A47 2.14311 -0.00001 0.00030 -0.00010 0.00019 2.14330 A48 2.23429 0.00005 -0.00010 0.00007 -0.00005 2.23424 D1 -0.00003 0.00000 -0.00014 0.00034 0.00021 0.00018 D2 -3.13004 0.00001 0.00063 -0.00044 0.00020 -3.12984 D3 -1.52072 0.00009 0.00684 0.00285 0.00970 -1.51103 D4 3.13000 0.00000 -0.00082 0.00090 0.00008 3.13009 D5 -0.00001 0.00000 -0.00005 0.00012 0.00007 0.00006 D6 1.60931 0.00008 0.00616 0.00340 0.00957 1.61888 D7 1.52069 -0.00009 -0.00703 -0.00239 -0.00942 1.51127 D8 -1.60933 -0.00008 -0.00626 -0.00317 -0.00943 -1.61876 D9 -0.00001 0.00000 -0.00004 0.00011 0.00007 0.00006 D10 -0.04133 -0.00002 -0.00157 -0.00176 -0.00333 -0.04466 D11 3.10426 -0.00002 -0.00268 0.00013 -0.00255 3.10171 D12 3.11090 -0.00001 -0.00094 -0.00226 -0.00321 3.10770 D13 -0.02669 -0.00002 -0.00205 -0.00037 -0.00242 -0.02911 D14 -1.71257 0.00002 0.00224 -0.00038 0.00186 -1.71071 D15 1.43302 0.00002 0.00114 0.00150 0.00264 1.43566 D16 0.67103 0.00003 -0.00070 -0.00005 -0.00066 0.67037 D17 2.79707 -0.00003 0.00004 -0.00033 -0.00027 2.79680 D18 -1.25207 -0.00002 -0.00059 -0.00002 -0.00066 -1.25273 D19 2.78826 -0.00005 -0.00146 -0.00037 -0.00180 2.78646 D20 -1.36888 -0.00010 -0.00072 -0.00065 -0.00141 -1.37029 D21 0.86516 -0.00009 -0.00136 -0.00034 -0.00180 0.86336 D22 -1.48090 0.00007 -0.00117 -0.00002 -0.00111 -1.48201 D23 0.64514 0.00002 -0.00044 -0.00031 -0.00072 0.64442 D24 2.87918 0.00003 -0.00107 0.00000 -0.00111 2.87807 D25 0.04140 0.00001 0.00193 0.00087 0.00280 0.04420 D26 -3.10443 0.00003 0.00188 0.00187 0.00375 -3.10069 D27 -3.11085 0.00001 0.00121 0.00158 0.00280 -3.10805 D28 0.02650 0.00002 0.00116 0.00258 0.00375 0.03025 D29 1.71263 -0.00003 -0.00195 -0.00036 -0.00231 1.71033 D30 -1.43320 -0.00001 -0.00200 0.00064 -0.00136 -1.43456 D31 -0.67101 -0.00003 0.00084 -0.00030 0.00046 -0.67055 D32 -2.79705 0.00003 0.00009 0.00001 0.00008 -2.79697 D33 1.25210 0.00002 0.00073 -0.00031 0.00046 1.25256 D34 -2.78823 0.00005 0.00161 -0.00001 0.00158 -2.78666 D35 1.36891 0.00010 0.00087 0.00030 0.00120 1.37011 D36 -0.86513 0.00009 0.00150 -0.00002 0.00158 -0.86355 D37 1.48093 -0.00007 0.00131 -0.00032 0.00091 1.48183 D38 -0.64511 -0.00002 0.00057 -0.00001 0.00053 -0.64458 D39 -2.87915 -0.00003 0.00121 -0.00033 0.00091 -2.87824 D40 -0.04141 -0.00002 -0.00205 -0.00058 -0.00263 -0.04405 D41 3.10472 -0.00001 -0.00157 -0.00109 -0.00266 3.10206 D42 3.10442 -0.00003 -0.00200 -0.00159 -0.00358 3.10083 D43 -0.03264 -0.00002 -0.00152 -0.00209 -0.00361 -0.03625 D44 0.00007 0.00000 0.00036 -0.00089 -0.00053 -0.00046 D45 -3.13668 0.00001 0.00046 -0.00040 0.00006 -3.13663 D46 3.13675 -0.00001 -0.00016 -0.00035 -0.00050 3.13624 D47 -0.00001 0.00000 -0.00006 0.00014 0.00009 0.00008 D48 0.04130 0.00002 0.00147 0.00204 0.00350 0.04480 D49 -3.10429 0.00003 0.00257 0.00015 0.00272 -3.10157 D50 -3.10476 0.00001 0.00137 0.00158 0.00296 -3.10180 D51 0.03284 0.00001 0.00248 -0.00030 0.00218 0.03502 D52 0.71500 -0.00006 0.00612 -0.00130 0.00483 0.71983 D53 -1.03964 0.00004 0.00277 -0.00052 0.00226 -1.03738 D54 2.10849 0.00005 0.00205 -0.00048 0.00159 2.11008 D55 2.80704 -0.00006 0.00625 -0.00114 0.00510 2.81214 D56 1.05240 0.00005 0.00290 -0.00036 0.00253 1.05493 D57 -2.08266 0.00005 0.00218 -0.00032 0.00186 -2.08080 D58 -1.38838 -0.00008 0.00528 -0.00116 0.00412 -1.38426 D59 3.14016 0.00002 0.00193 -0.00038 0.00155 -3.14148 D60 0.00510 0.00003 0.00121 -0.00034 0.00088 0.00598 D61 -0.71501 0.00006 -0.00614 0.00134 -0.00480 -0.71981 D62 1.03963 -0.00004 -0.00278 0.00053 -0.00225 1.03739 D63 -2.10849 -0.00005 -0.00207 0.00052 -0.00156 -2.11006 D64 -2.80704 0.00006 -0.00627 0.00119 -0.00507 -2.81212 D65 -1.05240 -0.00005 -0.00290 0.00038 -0.00252 -1.05492 D66 2.08266 -0.00005 -0.00220 0.00036 -0.00184 2.08082 D67 1.38838 0.00008 -0.00530 0.00121 -0.00409 1.38429 D68 -3.14016 -0.00002 -0.00194 0.00040 -0.00154 3.14149 D69 -0.00510 -0.00003 -0.00123 0.00038 -0.00085 -0.00596 D70 -1.68662 -0.00003 0.00224 -0.00043 0.00183 -1.68479 D71 1.46532 -0.00004 0.00214 -0.00046 0.00170 1.46702 D72 3.12787 -0.00001 -0.00069 0.00022 -0.00047 3.12740 D73 -0.00337 -0.00002 -0.00079 0.00019 -0.00061 -0.00398 D74 -0.00660 0.00000 -0.00147 0.00027 -0.00120 -0.00780 D75 -3.13785 -0.00001 -0.00157 0.00024 -0.00133 -3.13918 D76 -0.00001 0.00000 -0.00003 0.00007 0.00004 0.00003 D77 3.13190 0.00001 0.00010 0.00000 0.00010 3.13200 D78 -3.13190 -0.00001 -0.00012 0.00003 -0.00008 -3.13198 D79 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 D80 -1.46532 0.00004 -0.00212 0.00040 -0.00174 -1.46705 D81 1.68662 0.00003 -0.00226 0.00047 -0.00180 1.68481 D82 0.00338 0.00002 0.00083 -0.00029 0.00054 0.00392 D83 -3.12787 0.00001 0.00069 -0.00022 0.00047 -3.12740 D84 3.13785 0.00001 0.00160 -0.00031 0.00129 3.13914 D85 0.00660 0.00000 0.00146 -0.00025 0.00122 0.00782 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.026973 0.001800 NO RMS Displacement 0.007235 0.001200 NO Predicted change in Energy=-2.917201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531519 0.256063 -0.397716 2 6 0 -2.531516 -1.077768 -0.397774 3 6 0 -3.124609 -1.868510 0.728396 4 6 0 -3.769932 -1.077868 1.826338 5 6 0 -3.770076 0.255963 1.826311 6 6 0 -3.124417 1.046693 0.728632 7 1 0 -2.096618 0.856042 -1.200951 8 1 0 -2.096563 -1.677677 -1.201033 9 1 0 -4.229275 -1.676882 2.616921 10 1 0 -4.229489 0.854911 2.616904 11 8 0 -3.088277 -3.077398 0.749480 12 8 0 -3.089015 2.255615 0.749310 13 6 0 1.003999 -0.411001 0.642851 14 1 0 0.722078 -0.411015 -0.424870 15 1 0 2.109484 -0.411054 0.683095 16 6 0 0.419498 0.771144 1.388349 17 1 0 0.641221 1.782347 1.105433 18 6 0 -0.363139 0.326552 2.398843 19 1 0 -0.909501 0.908950 3.118467 20 6 0 0.419382 -1.593052 1.388412 21 1 0 0.641019 -2.604288 1.105548 22 6 0 -0.363233 -1.148333 2.398866 23 1 0 -0.909657 -1.730640 3.118516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333831 0.000000 3 C 2.476630 1.498429 0.000000 4 C 2.873927 2.545653 1.499011 0.000000 5 C 2.545647 2.873921 2.476980 1.333831 0.000000 6 C 1.498427 2.476622 2.915203 2.476975 1.499009 7 H 1.092841 2.138657 3.493183 3.962886 3.510680 8 H 2.138657 1.092840 2.194537 3.510685 3.962880 9 H 3.963167 3.511369 2.196255 1.093086 2.138181 10 H 3.511361 3.963161 3.493458 2.138182 1.093086 11 O 3.569034 2.371644 1.209618 2.371160 3.568713 12 O 2.371641 3.569041 4.124332 3.568718 2.371157 13 C 3.745349 3.745309 4.379161 4.963443 4.963588 14 H 3.321389 3.321320 4.272156 5.068608 5.068741 15 H 4.811663 4.811618 5.433411 6.026539 6.026697 16 C 3.487669 3.913719 4.468110 4.600218 4.243790 17 H 3.828222 4.528372 5.258554 5.306488 4.723247 18 C 3.539433 3.807235 3.903128 3.729128 3.455430 19 H 3.926925 4.352232 4.281755 3.714715 3.206080 20 C 3.913732 3.487660 3.615435 4.243530 4.600236 21 H 4.528400 3.828213 3.855329 4.722921 5.306439 22 C 3.807185 3.539438 3.306708 3.455192 3.729135 23 H 4.352161 3.926953 3.261547 3.205777 3.714617 6 7 8 9 10 6 C 0.000000 7 H 2.194541 0.000000 8 H 3.493176 2.533719 0.000000 9 H 3.493452 5.053720 4.373241 0.000000 10 H 2.196255 4.373232 5.053713 2.531793 0.000000 11 O 4.124302 4.501058 2.597541 2.598203 4.500300 12 O 1.209618 2.597533 4.501065 4.500300 2.598184 13 C 4.379046 3.823458 3.823330 5.734681 5.734877 14 H 4.272120 3.186344 3.186157 5.947337 5.947519 15 H 5.433306 4.779796 4.779655 6.746990 6.747212 16 C 3.615313 3.611443 4.362589 5.395676 4.809308 17 H 3.855282 3.697731 4.978656 6.162192 5.183484 18 C 3.306488 4.030363 4.469988 4.359853 3.908373 19 H 3.261309 4.479890 5.172797 4.237803 3.358096 20 C 4.467894 4.362696 3.611421 4.808979 5.395713 21 H 5.258349 4.978803 3.697739 5.183059 6.162151 22 C 3.902814 4.469992 4.030373 3.908094 4.359870 23 H 4.281388 5.172774 4.479960 3.357730 4.237685 11 12 13 14 15 11 O 0.000000 12 O 5.333014 0.000000 13 C 4.885465 4.886199 0.000000 14 H 4.796614 4.797296 1.104313 0.000000 15 H 5.842133 5.842936 1.106217 1.775523 0.000000 16 C 5.246325 3.862860 1.514885 2.185594 2.179685 17 H 6.136203 3.776966 2.270763 2.675669 2.673045 18 C 4.661937 3.724600 2.344474 3.113689 3.098663 19 H 5.123489 3.489512 3.395942 4.118203 4.097281 20 C 3.862019 5.246860 1.514887 2.185596 2.179687 21 H 3.776012 6.136670 2.270760 2.675667 2.673038 22 C 3.723927 4.662380 2.344476 3.113683 3.098674 23 H 3.488907 5.123765 3.395945 4.118198 4.097291 16 17 18 19 20 16 C 0.000000 17 H 1.073189 0.000000 18 C 1.353248 2.191116 0.000000 19 H 2.185986 2.686981 1.074968 0.000000 20 C 2.364196 3.394497 2.306120 3.319493 0.000000 21 H 3.394494 4.386635 3.357196 4.335757 1.073188 22 C 2.306124 3.357199 1.474885 2.246920 1.353247 23 H 3.319496 4.335759 2.246920 2.639590 2.185986 21 22 23 21 H 0.000000 22 C 2.191117 0.000000 23 H 2.686986 1.074968 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895576 -0.666834 -1.373674 2 6 0 0.895334 0.666997 -1.373751 3 6 0 1.349644 1.457840 -0.184861 4 6 0 1.859472 0.667309 0.982260 5 6 0 1.859864 -0.666522 0.982269 6 6 0 1.349963 -1.457363 -0.184607 7 1 0 0.559753 -1.266887 -2.223062 8 1 0 0.559241 1.266832 -2.223186 9 1 0 2.221073 1.266402 1.822003 10 1 0 2.221754 -1.265392 1.822047 11 8 0 1.310833 2.666722 -0.168281 12 8 0 1.312569 -2.666292 -0.168285 13 6 0 -2.738980 -0.000431 -0.762487 14 1 0 -2.331651 -0.000356 -1.788933 15 1 0 -3.841367 -0.000583 -0.854460 16 6 0 -2.247407 -1.182474 0.047456 17 1 0 -2.433596 -2.193715 -0.259885 18 6 0 -1.591039 -0.737745 1.144122 19 1 0 -1.134355 -1.320047 1.923815 20 6 0 -2.247735 1.181722 0.047498 21 1 0 -2.434217 2.192920 -0.259809 22 6 0 -1.591220 0.737141 1.144135 23 1 0 -1.134692 1.319542 1.923844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0054694 0.7715834 0.5713902 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.7439883809 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000436 -0.000119 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.533029455448E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0001 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 0.000046180 0.000036265 -0.000052523 2 6 -0.000009727 -0.000040415 -0.000083178 3 6 0.000133434 0.000086267 0.000039631 4 6 -0.000068196 0.000156396 -0.000015298 5 6 0.000017731 -0.000159499 0.000033993 6 6 -0.000030688 -0.000078959 -0.000052610 7 1 -0.000068463 -0.000052154 -0.000052791 8 1 -0.000072405 0.000052453 -0.000055604 9 1 0.000001493 -0.000021376 -0.000014872 10 1 -0.000000365 0.000021413 -0.000016077 11 8 -0.000003039 -0.000032072 0.000003002 12 8 0.000050672 0.000031116 0.000033100 13 6 -0.000150785 0.000000184 -0.000147607 14 1 0.000048618 -0.000000240 0.000048171 15 1 0.000073200 0.000000039 -0.000002343 16 6 -0.000081099 -0.000059987 0.000188785 17 1 -0.000027276 -0.000011753 -0.000079094 18 6 0.000094611 0.000195662 0.000063866 19 1 0.000028163 -0.000062087 -0.000006694 20 6 -0.000081983 0.000060663 0.000186219 21 1 -0.000028360 0.000010860 -0.000079277 22 6 0.000101282 -0.000194426 0.000068746 23 1 0.000027003 0.000061648 -0.000007544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195662 RMS 0.000077029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155964 RMS 0.000040691 Search for a local minimum. Step number 24 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 15 16 17 18 19 20 21 22 23 24 DE= -3.99D-06 DEPred=-2.92D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 3.5744D+00 1.0729D-01 Trust test= 1.37D+00 RLast= 3.58D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 1 0 Eigenvalues --- 0.00044 0.00427 0.00529 0.00558 0.01004 Eigenvalues --- 0.01112 0.01667 0.01850 0.01870 0.02054 Eigenvalues --- 0.02185 0.02332 0.02415 0.02789 0.03188 Eigenvalues --- 0.03189 0.03365 0.03440 0.03919 0.05201 Eigenvalues --- 0.05578 0.06202 0.06903 0.07013 0.07685 Eigenvalues --- 0.08115 0.08189 0.08522 0.11210 0.12941 Eigenvalues --- 0.14159 0.14835 0.15769 0.15998 0.16000 Eigenvalues --- 0.16470 0.17271 0.22493 0.24935 0.25000 Eigenvalues --- 0.26966 0.28792 0.31825 0.32209 0.32878 Eigenvalues --- 0.34159 0.34193 0.34375 0.34721 0.35121 Eigenvalues --- 0.35233 0.35257 0.35291 0.35435 0.35465 Eigenvalues --- 0.35842 0.37045 0.39076 0.51694 0.73357 Eigenvalues --- 0.77890 0.88678 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.04045996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25118 -0.01651 -0.63743 0.11632 0.28645 Iteration 1 RMS(Cart)= 0.00389892 RMS(Int)= 0.00001841 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00001792 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52058 -0.00007 0.00034 0.00008 0.00040 2.52098 R2 2.83162 -0.00004 -0.00012 -0.00007 -0.00019 2.83143 R3 2.06517 -0.00002 -0.00007 -0.00004 -0.00011 2.06506 R4 6.59074 0.00006 0.00253 -0.00164 0.00088 6.59162 R5 2.83162 -0.00004 -0.00012 -0.00007 -0.00019 2.83143 R6 2.06517 -0.00002 -0.00007 -0.00004 -0.00011 2.06506 R7 6.59072 0.00006 0.00254 -0.00164 0.00090 6.59162 R8 2.83272 0.00001 -0.00018 0.00003 -0.00014 2.83258 R9 2.28585 0.00003 0.00008 0.00005 0.00013 2.28598 R10 2.52058 -0.00014 -0.00023 -0.00004 -0.00026 2.52031 R11 2.06563 0.00000 -0.00001 -0.00003 -0.00004 2.06559 R12 2.83272 0.00001 -0.00018 0.00003 -0.00014 2.83258 R13 2.06563 0.00000 -0.00001 -0.00003 -0.00004 2.06559 R14 2.28585 0.00003 0.00008 0.00005 0.00013 2.28598 R15 2.08685 -0.00006 -0.00039 0.00001 -0.00038 2.08647 R16 2.09045 0.00007 0.00037 -0.00007 0.00030 2.09075 R17 2.86272 0.00001 -0.00011 0.00004 -0.00005 2.86267 R18 2.86272 0.00001 -0.00011 0.00004 -0.00005 2.86267 R19 2.02803 0.00000 0.00008 0.00003 0.00011 2.02814 R20 2.55727 -0.00005 0.00004 -0.00005 -0.00001 2.55726 R21 2.03140 -0.00005 -0.00008 -0.00009 -0.00017 2.03123 R22 2.78713 0.00008 0.00025 0.00010 0.00034 2.78747 R23 2.02803 0.00000 0.00008 0.00003 0.00011 2.02814 R24 2.55727 -0.00004 0.00004 -0.00005 -0.00001 2.55726 R25 2.03140 -0.00005 -0.00008 -0.00009 -0.00017 2.03123 A1 2.12666 -0.00001 -0.00032 -0.00005 -0.00036 2.12629 A2 2.15194 -0.00002 -0.00058 -0.00031 -0.00089 2.15104 A3 1.71905 0.00000 -0.00010 0.00003 -0.00008 1.71896 A4 2.00454 0.00003 0.00089 0.00037 0.00126 2.00580 A5 1.44237 -0.00004 -0.00376 -0.00159 -0.00535 1.43702 A6 1.52938 0.00005 0.00375 0.00204 0.00579 1.53518 A7 2.12666 -0.00001 -0.00033 -0.00005 -0.00037 2.12630 A8 2.15194 -0.00002 -0.00058 -0.00031 -0.00089 2.15104 A9 1.71906 0.00000 -0.00012 0.00003 -0.00010 1.71897 A10 2.00453 0.00003 0.00090 0.00037 0.00126 2.00580 A11 1.44246 -0.00005 -0.00384 -0.00159 -0.00542 1.43704 A12 1.52937 0.00005 0.00376 0.00204 0.00580 1.53517 A13 2.02922 0.00002 0.00043 0.00004 0.00048 2.02970 A14 2.12776 0.00000 -0.00022 0.00002 -0.00020 2.12756 A15 2.12620 -0.00001 -0.00022 -0.00007 -0.00028 2.12592 A16 2.12642 -0.00001 -0.00019 -0.00005 -0.00024 2.12618 A17 2.00602 -0.00002 0.00006 -0.00008 -0.00002 2.00600 A18 2.15073 0.00003 0.00013 0.00013 0.00026 2.15099 A19 2.12642 -0.00001 -0.00019 -0.00005 -0.00024 2.12618 A20 2.15074 0.00003 0.00013 0.00013 0.00026 2.15099 A21 2.00602 -0.00002 0.00006 -0.00008 -0.00002 2.00600 A22 2.02922 0.00001 0.00044 0.00004 0.00048 2.02970 A23 2.12775 0.00000 -0.00022 0.00002 -0.00020 2.12756 A24 2.12620 -0.00001 -0.00021 -0.00007 -0.00028 2.12592 A25 1.86533 -0.00001 0.00013 0.00017 0.00031 1.86564 A26 1.95770 0.00002 0.00062 -0.00022 0.00038 1.95808 A27 1.95770 0.00002 0.00062 -0.00022 0.00038 1.95808 A28 1.94735 0.00000 -0.00057 0.00015 -0.00044 1.94691 A29 1.94735 0.00000 -0.00057 0.00015 -0.00044 1.94691 A30 1.79036 -0.00001 -0.00025 -0.00004 -0.00023 1.79013 A31 1.52999 -0.00008 0.00216 -0.00233 -0.00014 1.52985 A32 1.75073 -0.00005 -0.00041 -0.00051 -0.00093 1.74980 A33 1.41469 0.00016 -0.00199 0.00279 0.00080 1.41549 A34 2.12449 -0.00003 -0.00034 -0.00020 -0.00051 2.12398 A35 1.91160 0.00002 0.00030 0.00004 0.00029 1.91189 A36 2.24708 0.00001 0.00004 0.00016 0.00022 2.24730 A37 2.23424 0.00005 0.00000 0.00016 0.00015 2.23438 A38 1.90560 -0.00001 -0.00019 -0.00002 -0.00017 1.90543 A39 2.14330 -0.00003 0.00019 -0.00014 0.00003 2.14333 A40 1.52997 -0.00008 0.00218 -0.00233 -0.00012 1.52985 A41 1.75073 -0.00005 -0.00041 -0.00051 -0.00093 1.74980 A42 1.41470 0.00016 -0.00199 0.00279 0.00079 1.41549 A43 2.12448 -0.00002 -0.00034 -0.00020 -0.00050 2.12398 A44 1.91160 0.00002 0.00030 0.00004 0.00029 1.91189 A45 2.24709 0.00001 0.00004 0.00016 0.00022 2.24730 A46 1.90560 -0.00001 -0.00018 -0.00002 -0.00017 1.90543 A47 2.14330 -0.00003 0.00018 -0.00014 0.00003 2.14333 A48 2.23424 0.00005 0.00000 0.00016 0.00014 2.23438 D1 0.00018 -0.00001 -0.00015 0.00000 -0.00015 0.00003 D2 -3.12984 -0.00001 0.00013 -0.00056 -0.00043 -3.13028 D3 -1.51103 0.00005 0.00450 0.00187 0.00636 -1.50467 D4 3.13009 0.00000 -0.00033 0.00056 0.00023 3.13032 D5 0.00006 0.00000 -0.00005 0.00000 -0.00005 0.00001 D6 1.61888 0.00006 0.00431 0.00243 0.00674 1.62562 D7 1.51127 -0.00006 -0.00469 -0.00187 -0.00656 1.50470 D8 -1.61876 -0.00006 -0.00441 -0.00243 -0.00685 -1.62560 D9 0.00006 0.00000 -0.00005 0.00000 -0.00005 0.00001 D10 -0.04466 -0.00001 -0.00128 -0.00157 -0.00285 -0.04751 D11 3.10171 -0.00003 -0.00211 -0.00129 -0.00340 3.09831 D12 3.10770 -0.00002 -0.00111 -0.00208 -0.00319 3.10451 D13 -0.02911 -0.00004 -0.00193 -0.00181 -0.00374 -0.03285 D14 -1.71071 0.00001 0.00112 -0.00064 0.00049 -1.71022 D15 1.43566 -0.00001 0.00030 -0.00036 -0.00006 1.43560 D16 0.67037 0.00002 -0.00028 0.00046 0.00023 0.67060 D17 2.79680 -0.00002 -0.00015 -0.00022 -0.00037 2.79643 D18 -1.25273 0.00000 -0.00024 0.00028 -0.00001 -1.25274 D19 2.78646 0.00001 -0.00093 0.00025 -0.00064 2.78583 D20 -1.37029 -0.00004 -0.00080 -0.00043 -0.00124 -1.37153 D21 0.86336 -0.00001 -0.00088 0.00007 -0.00087 0.86249 D22 -1.48201 0.00004 -0.00027 0.00046 0.00025 -1.48176 D23 0.64442 -0.00001 -0.00014 -0.00021 -0.00035 0.64406 D24 2.87807 0.00002 -0.00023 0.00028 0.00001 2.87808 D25 0.04420 0.00003 0.00166 0.00158 0.00324 0.04744 D26 -3.10069 0.00000 0.00124 0.00128 0.00251 -3.09817 D27 -3.10805 0.00003 0.00140 0.00209 0.00349 -3.10456 D28 0.03025 0.00001 0.00098 0.00179 0.00276 0.03301 D29 1.71033 0.00001 -0.00080 0.00064 -0.00016 1.71016 D30 -1.43456 -0.00002 -0.00123 0.00034 -0.00089 -1.43545 D31 -0.67055 -0.00002 0.00043 -0.00046 -0.00008 -0.67063 D32 -2.79697 0.00002 0.00030 0.00022 0.00052 -2.79645 D33 1.25256 0.00000 0.00038 -0.00027 0.00016 1.25271 D34 -2.78666 -0.00001 0.00109 -0.00025 0.00080 -2.78585 D35 1.37011 0.00004 0.00095 0.00043 0.00140 1.37151 D36 -0.86355 0.00001 0.00104 -0.00006 0.00104 -0.86251 D37 1.48183 -0.00004 0.00042 -0.00046 -0.00010 1.48174 D38 -0.64458 0.00001 0.00028 0.00021 0.00050 -0.64408 D39 -2.87824 -0.00002 0.00037 -0.00028 0.00014 -2.87810 D40 -0.04405 -0.00003 -0.00179 -0.00158 -0.00337 -0.04742 D41 3.10206 -0.00002 -0.00137 -0.00148 -0.00285 3.09921 D42 3.10083 -0.00001 -0.00137 -0.00128 -0.00265 3.09819 D43 -0.03625 0.00001 -0.00095 -0.00118 -0.00212 -0.03837 D44 -0.00046 0.00002 0.00039 0.00001 0.00039 -0.00007 D45 -3.13663 0.00002 0.00039 0.00011 0.00050 -3.13613 D46 3.13624 0.00000 -0.00007 -0.00010 -0.00017 3.13607 D47 0.00008 0.00000 -0.00006 0.00000 -0.00007 0.00001 D48 0.04480 0.00001 0.00116 0.00157 0.00273 0.04753 D49 -3.10157 0.00002 0.00198 0.00129 0.00328 -3.09829 D50 -3.10180 0.00001 0.00116 0.00147 0.00263 -3.09917 D51 0.03502 0.00002 0.00198 0.00120 0.00318 0.03820 D52 0.71983 -0.00008 0.00345 -0.00329 0.00016 0.71999 D53 -1.03738 0.00004 0.00260 -0.00123 0.00138 -1.03600 D54 2.11008 0.00006 0.00210 -0.00118 0.00093 2.11101 D55 2.81214 -0.00008 0.00365 -0.00312 0.00052 2.81266 D56 1.05493 0.00003 0.00280 -0.00105 0.00174 1.05667 D57 -2.08080 0.00005 0.00229 -0.00101 0.00129 -2.07951 D58 -1.38426 -0.00010 0.00256 -0.00289 -0.00034 -1.38461 D59 -3.14148 0.00002 0.00171 -0.00083 0.00088 -3.14060 D60 0.00598 0.00004 0.00121 -0.00078 0.00043 0.00641 D61 -0.71981 0.00008 -0.00347 0.00329 -0.00018 -0.71999 D62 1.03739 -0.00004 -0.00261 0.00123 -0.00139 1.03600 D63 -2.11006 -0.00006 -0.00212 0.00118 -0.00095 -2.11100 D64 -2.81212 0.00008 -0.00367 0.00312 -0.00054 -2.81266 D65 -1.05492 -0.00003 -0.00280 0.00105 -0.00174 -1.05666 D66 2.08082 -0.00005 -0.00231 0.00101 -0.00130 2.07952 D67 1.38429 0.00010 -0.00258 0.00289 0.00032 1.38461 D68 3.14149 -0.00002 -0.00171 0.00083 -0.00088 3.14060 D69 -0.00596 -0.00004 -0.00122 0.00078 -0.00045 -0.00640 D70 -1.68479 -0.00004 0.00094 -0.00112 -0.00016 -1.68495 D71 1.46702 -0.00006 0.00077 -0.00096 -0.00018 1.46684 D72 3.12740 -0.00001 -0.00061 0.00036 -0.00026 3.12714 D73 -0.00398 -0.00002 -0.00078 0.00052 -0.00027 -0.00424 D74 -0.00780 0.00001 -0.00116 0.00041 -0.00074 -0.00855 D75 -3.13918 0.00000 -0.00133 0.00057 -0.00075 -3.13993 D76 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D77 3.13200 0.00001 0.00017 -0.00014 0.00003 3.13202 D78 -3.13198 -0.00001 -0.00019 0.00014 -0.00004 -3.13202 D79 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D80 -1.46705 0.00006 -0.00074 0.00096 0.00020 -1.46685 D81 1.68481 0.00004 -0.00096 0.00112 0.00015 1.68496 D82 0.00392 0.00003 0.00083 -0.00052 0.00031 0.00424 D83 -3.12740 0.00001 0.00061 -0.00036 0.00025 -3.12714 D84 3.13914 0.00000 0.00136 -0.00057 0.00079 3.13993 D85 0.00782 -0.00001 0.00114 -0.00041 0.00073 0.00855 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.015262 0.001800 NO RMS Displacement 0.003902 0.001200 NO Predicted change in Energy=-2.766082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532838 0.256107 -0.401167 2 6 0 -2.532834 -1.077938 -0.401173 3 6 0 -3.120277 -1.868114 0.728216 4 6 0 -3.763803 -1.077777 1.827328 5 6 0 -3.763825 0.255916 1.827323 6 6 0 -3.120251 1.046266 0.728249 7 1 0 -2.101993 0.855208 -1.207158 8 1 0 -2.101978 -1.677031 -1.207165 9 1 0 -4.221380 -1.676984 2.618756 10 1 0 -4.221413 0.855114 2.618753 11 8 0 -3.081664 -3.076977 0.750590 12 8 0 -3.081774 2.255135 0.750564 13 6 0 1.001420 -0.410928 0.644479 14 1 0 0.721342 -0.410931 -0.423519 15 1 0 2.106984 -0.410933 0.686927 16 6 0 0.415987 0.771045 1.389467 17 1 0 0.637598 1.782178 1.105991 18 6 0 -0.367336 0.326618 2.399496 19 1 0 -0.914160 0.908953 3.118688 20 6 0 0.415976 -1.592888 1.389477 21 1 0 0.637581 -2.604026 1.106010 22 6 0 -0.367345 -1.148447 2.399500 23 1 0 -0.914175 -1.730770 3.118696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334045 0.000000 3 C 2.476470 1.498328 0.000000 4 C 2.874145 2.545879 1.498935 0.000000 5 C 2.545878 2.874143 2.476630 1.333693 0.000000 6 C 1.498328 2.476469 2.914380 2.476629 1.498935 7 H 1.092782 2.138292 3.492715 3.963098 3.511255 8 H 2.138292 1.092782 2.195255 3.511255 3.963097 9 H 3.963326 3.511413 2.196156 1.093063 2.138183 10 H 3.511411 3.963324 3.493222 2.138183 1.093063 11 O 3.568922 2.371482 1.209687 2.370966 3.568315 12 O 2.371482 3.568923 4.123489 3.568317 2.370966 13 C 3.745569 3.745563 4.372504 4.954914 4.954933 14 H 3.321916 3.321906 4.267073 5.062363 5.062381 15 H 4.812155 4.812148 5.426725 6.017586 6.017607 16 C 3.488136 3.914163 4.461790 4.591352 4.234135 17 H 3.827803 4.528073 5.252520 5.298302 4.714055 18 C 3.540916 3.808663 3.897270 3.719636 3.445072 19 H 3.928829 4.353994 4.277079 3.706100 3.196040 20 C 3.914165 3.488135 3.608061 4.234101 4.591353 21 H 4.528078 3.827803 3.847829 4.714013 5.298295 22 C 3.808656 3.540916 3.299961 3.445040 3.719637 23 H 4.353985 3.928833 3.255786 3.196000 3.706086 6 7 8 9 10 6 C 0.000000 7 H 2.195257 0.000000 8 H 3.492714 2.532239 0.000000 9 H 3.493222 5.053852 4.373733 0.000000 10 H 2.196156 4.373733 5.053851 2.532098 0.000000 11 O 4.123485 4.500513 2.598546 2.597880 4.500044 12 O 1.209687 2.598546 4.500515 4.500045 2.597877 13 C 4.372483 3.829208 3.829189 5.725235 5.725260 14 H 4.267064 3.191930 3.191903 5.940441 5.940464 15 H 5.426705 4.786038 4.786017 6.736694 6.736723 16 C 3.608038 3.617978 4.367576 5.386016 4.798301 17 H 3.847815 3.703416 4.982178 6.153367 5.172802 18 C 3.299925 4.036880 4.475668 4.349271 3.896318 19 H 3.255748 4.486288 5.177956 4.227849 3.345259 20 C 4.461756 4.367592 3.617973 4.798258 5.386020 21 H 5.252489 4.982199 3.703415 5.172747 6.153362 22 C 3.897222 4.475670 4.036879 3.896282 4.349272 23 H 4.277025 5.177954 4.486295 3.345212 4.227832 11 12 13 14 15 11 O 0.000000 12 O 5.332112 0.000000 13 C 4.877567 4.877665 0.000000 14 H 4.790531 4.790623 1.104112 0.000000 15 H 5.833859 5.833967 1.106379 1.775696 0.000000 16 C 5.239179 3.852928 1.514859 2.185687 2.179473 17 H 6.129487 3.766131 2.270478 2.675097 2.672910 18 C 4.655205 3.715687 2.344686 3.114260 3.098247 19 H 5.117968 3.481201 3.396062 4.118760 4.096690 20 C 3.852815 5.239251 1.514859 2.185687 2.179473 21 H 3.766004 6.129550 2.270478 2.675096 2.672907 22 C 3.715597 4.655264 2.344686 3.114259 3.098248 23 H 3.481122 5.118005 3.396062 4.118759 4.096691 16 17 18 19 20 16 C 0.000000 17 H 1.073248 0.000000 18 C 1.353244 2.191278 0.000000 19 H 2.185981 2.687270 1.074879 0.000000 20 C 2.363933 3.394194 2.306127 3.319434 0.000000 21 H 3.394194 4.386204 3.357326 4.335872 1.073248 22 C 2.306128 3.357326 1.475065 2.247027 1.353244 23 H 3.319434 4.335872 2.247027 2.639723 2.185981 21 22 23 21 H 0.000000 22 C 2.191279 0.000000 23 H 2.687271 1.074879 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.899858 -0.667011 -1.375953 2 6 0 0.899825 0.667034 -1.375963 3 6 0 1.346903 1.457222 -0.184027 4 6 0 1.853338 0.666898 0.984612 5 6 0 1.853390 -0.666795 0.984613 6 6 0 1.346938 -1.457159 -0.183992 7 1 0 0.569270 -1.266122 -2.227981 8 1 0 0.569201 1.266117 -2.227995 9 1 0 2.212217 1.266115 1.825404 10 1 0 2.212307 -1.265983 1.825409 11 8 0 1.305849 2.666084 -0.166470 12 8 0 1.306079 -2.666028 -0.166472 13 6 0 -2.734650 -0.000056 -0.763733 14 1 0 -2.327940 -0.000046 -1.790208 15 1 0 -3.837275 -0.000076 -0.854792 16 6 0 -2.243211 -1.182016 0.046364 17 1 0 -2.429032 -2.193154 -0.261745 18 6 0 -1.587293 -0.737573 1.143410 19 1 0 -1.131087 -1.319896 1.923245 20 6 0 -2.243254 1.181917 0.046370 21 1 0 -2.429115 2.193049 -0.261733 22 6 0 -1.587316 0.737492 1.143412 23 1 0 -1.131132 1.319828 1.923249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0051237 0.7739085 0.5729236 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9036230706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000457 0.000089 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.532632834751E-02 A.U. after 11 cycles NFock= 10 Conv=0.84D-08 -V/T= 1.0001 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 0.000000420 -0.000305428 -0.000076117 2 6 -0.000007857 0.000304719 -0.000080566 3 6 0.000096858 -0.000153489 -0.000053627 4 6 -0.000036832 0.000028495 0.000008800 5 6 -0.000024552 -0.000028863 0.000015888 6 6 0.000072990 0.000154717 -0.000066946 7 1 -0.000079231 0.000044805 -0.000001751 8 1 -0.000079812 -0.000044643 -0.000002250 9 1 -0.000008943 -0.000024614 -0.000004515 10 1 -0.000009165 0.000024641 -0.000004684 11 8 0.000014768 0.000011030 0.000008331 12 8 0.000022559 -0.000011451 0.000012639 13 6 -0.000097757 -0.000000064 0.000010146 14 1 0.000031757 -0.000000003 -0.000017050 15 1 0.000022670 0.000000049 -0.000037013 16 6 -0.000092243 0.000025260 0.000143295 17 1 -0.000036626 -0.000014085 -0.000032919 18 6 0.000160551 0.000062291 0.000018315 19 1 0.000009144 -0.000040724 0.000015530 20 6 -0.000092244 -0.000025041 0.000142884 21 1 -0.000036830 0.000013900 -0.000032933 22 6 0.000161412 -0.000062151 0.000019118 23 1 0.000008963 0.000040650 0.000015425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305428 RMS 0.000079201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166410 RMS 0.000043001 Search for a local minimum. Step number 25 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 16 17 18 19 20 21 22 23 24 25 DE= -3.97D-06 DEPred=-2.77D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 3.5744D+00 6.6438D-02 Trust test= 1.43D+00 RLast= 2.21D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 1 0 Eigenvalues --- 0.00040 0.00303 0.00503 0.00558 0.00971 Eigenvalues --- 0.01103 0.01668 0.01815 0.01888 0.02054 Eigenvalues --- 0.02143 0.02190 0.02332 0.02789 0.02809 Eigenvalues --- 0.03187 0.03197 0.03427 0.03491 0.04838 Eigenvalues --- 0.05222 0.05634 0.06900 0.07013 0.07686 Eigenvalues --- 0.08115 0.08195 0.09290 0.11172 0.12969 Eigenvalues --- 0.14055 0.14878 0.15759 0.15998 0.16000 Eigenvalues --- 0.16469 0.20358 0.22492 0.24935 0.25000 Eigenvalues --- 0.26981 0.28790 0.32015 0.32207 0.33323 Eigenvalues --- 0.34158 0.34230 0.34315 0.34778 0.35121 Eigenvalues --- 0.35257 0.35263 0.35379 0.35435 0.35465 Eigenvalues --- 0.35861 0.37173 0.39076 0.53862 0.73390 Eigenvalues --- 0.78599 0.88975 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.33019261D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.74360 -3.16940 0.25903 0.98666 -0.81990 Iteration 1 RMS(Cart)= 0.01435124 RMS(Int)= 0.00008224 Iteration 2 RMS(Cart)= 0.00007648 RMS(Int)= 0.00006557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52098 -0.00016 0.00066 -0.00008 0.00062 2.52160 R2 2.83143 -0.00001 -0.00035 -0.00010 -0.00044 2.83099 R3 2.06506 -0.00001 -0.00027 0.00001 -0.00026 2.06480 R4 6.59162 0.00008 -0.03702 -0.00614 -0.04315 6.54847 R5 2.83143 -0.00001 -0.00035 -0.00010 -0.00044 2.83099 R6 2.06506 -0.00001 -0.00027 0.00001 -0.00026 2.06480 R7 6.59162 0.00008 -0.03700 -0.00615 -0.04315 6.54847 R8 2.83258 0.00005 -0.00027 0.00006 -0.00022 2.83236 R9 2.28598 -0.00001 0.00030 -0.00007 0.00024 2.28621 R10 2.52031 0.00004 -0.00034 -0.00006 -0.00042 2.51989 R11 2.06559 0.00001 -0.00005 -0.00002 -0.00008 2.06551 R12 2.83258 0.00005 -0.00026 0.00006 -0.00021 2.83236 R13 2.06559 0.00001 -0.00005 -0.00002 -0.00008 2.06551 R14 2.28598 -0.00001 0.00030 -0.00007 0.00024 2.28621 R15 2.08647 0.00001 -0.00069 0.00005 -0.00064 2.08583 R16 2.09075 0.00002 0.00050 -0.00007 0.00043 2.09118 R17 2.86267 0.00001 0.00000 0.00005 0.00000 2.86266 R18 2.86267 0.00001 0.00000 0.00005 -0.00001 2.86266 R19 2.02814 -0.00001 0.00023 -0.00001 0.00022 2.02836 R20 2.55726 -0.00007 -0.00014 -0.00002 -0.00014 2.55712 R21 2.03123 -0.00002 -0.00034 -0.00001 -0.00035 2.03088 R22 2.78747 0.00002 0.00075 0.00015 0.00095 2.78842 R23 2.02814 -0.00001 0.00023 -0.00001 0.00022 2.02836 R24 2.55726 -0.00007 -0.00014 -0.00002 -0.00014 2.55712 R25 2.03123 -0.00002 -0.00034 -0.00001 -0.00035 2.03088 A1 2.12629 0.00005 -0.00058 0.00007 -0.00054 2.12575 A2 2.15104 0.00002 -0.00166 0.00013 -0.00153 2.14951 A3 1.71896 0.00001 0.00069 0.00016 0.00087 1.71983 A4 2.00580 -0.00007 0.00225 -0.00020 0.00209 2.00788 A5 1.43702 -0.00004 -0.00317 -0.00297 -0.00616 1.43086 A6 1.53518 0.00003 0.00346 0.00281 0.00626 1.54143 A7 2.12630 0.00005 -0.00059 0.00008 -0.00055 2.12575 A8 2.15104 0.00002 -0.00166 0.00013 -0.00153 2.14951 A9 1.71897 0.00001 0.00067 0.00017 0.00086 1.71983 A10 2.00580 -0.00007 0.00226 -0.00021 0.00209 2.00789 A11 1.43704 -0.00004 -0.00325 -0.00292 -0.00618 1.43086 A12 1.53517 0.00003 0.00347 0.00280 0.00626 1.54143 A13 2.02970 -0.00004 0.00088 -0.00021 0.00068 2.03038 A14 2.12756 0.00002 -0.00040 0.00011 -0.00029 2.12727 A15 2.12592 0.00002 -0.00049 0.00010 -0.00040 2.12552 A16 2.12618 -0.00001 -0.00039 0.00004 -0.00038 2.12580 A17 2.00600 -0.00002 -0.00006 -0.00012 -0.00017 2.00583 A18 2.15099 0.00002 0.00045 0.00008 0.00054 2.15154 A19 2.12618 -0.00001 -0.00039 0.00003 -0.00038 2.12580 A20 2.15099 0.00002 0.00045 0.00008 0.00054 2.15153 A21 2.00600 -0.00002 -0.00006 -0.00012 -0.00017 2.00583 A22 2.02970 -0.00004 0.00088 -0.00021 0.00068 2.03038 A23 2.12756 0.00002 -0.00039 0.00011 -0.00028 2.12727 A24 2.12592 0.00002 -0.00049 0.00010 -0.00040 2.12552 A25 1.86564 -0.00002 0.00084 -0.00014 0.00066 1.86631 A26 1.95808 0.00001 0.00034 -0.00008 0.00032 1.95840 A27 1.95808 0.00001 0.00034 -0.00008 0.00032 1.95840 A28 1.94691 0.00000 -0.00059 0.00011 -0.00042 1.94649 A29 1.94691 0.00000 -0.00059 0.00011 -0.00042 1.94649 A30 1.79013 0.00001 -0.00043 0.00009 -0.00053 1.78960 A31 1.52985 -0.00009 -0.00981 -0.00366 -0.01356 1.51629 A32 1.74980 -0.00005 -0.00398 -0.00192 -0.00592 1.74388 A33 1.41549 0.00017 0.01364 0.00539 0.01904 1.43453 A34 2.12398 0.00000 -0.00099 -0.00008 -0.00126 2.12273 A35 1.91189 -0.00001 0.00051 -0.00007 0.00064 1.91253 A36 2.24730 0.00001 0.00048 0.00015 0.00062 2.24792 A37 2.23438 0.00003 0.00070 0.00007 0.00083 2.23521 A38 1.90543 0.00001 -0.00030 0.00002 -0.00038 1.90505 A39 2.14333 -0.00004 -0.00041 -0.00010 -0.00045 2.14288 A40 1.52985 -0.00009 -0.00979 -0.00368 -0.01355 1.51630 A41 1.74980 -0.00005 -0.00398 -0.00192 -0.00592 1.74388 A42 1.41549 0.00017 0.01363 0.00540 0.01903 1.43453 A43 2.12398 0.00000 -0.00099 -0.00008 -0.00125 2.12273 A44 1.91189 -0.00001 0.00051 -0.00007 0.00064 1.91253 A45 2.24730 0.00001 0.00048 0.00015 0.00062 2.24792 A46 1.90543 0.00001 -0.00029 0.00002 -0.00037 1.90505 A47 2.14333 -0.00004 -0.00041 -0.00009 -0.00045 2.14288 A48 2.23438 0.00003 0.00070 0.00007 0.00082 2.23521 D1 0.00003 0.00000 -0.00016 0.00011 -0.00005 -0.00002 D2 -3.13028 -0.00001 -0.00099 -0.00008 -0.00107 -3.13135 D3 -1.50467 0.00003 0.00334 0.00344 0.00679 -1.49788 D4 3.13032 0.00001 0.00077 0.00023 0.00100 3.13132 D5 0.00001 0.00000 -0.00006 0.00004 -0.00002 -0.00001 D6 1.62562 0.00004 0.00427 0.00356 0.00784 1.63346 D7 1.50470 -0.00003 -0.00356 -0.00330 -0.00686 1.49784 D8 -1.62560 -0.00004 -0.00439 -0.00349 -0.00788 -1.63348 D9 0.00001 0.00000 -0.00006 0.00004 -0.00002 -0.00001 D10 -0.04751 -0.00002 -0.00282 -0.00257 -0.00539 -0.05290 D11 3.09831 -0.00001 -0.00310 -0.00218 -0.00528 3.09304 D12 3.10451 -0.00003 -0.00366 -0.00268 -0.00634 3.09817 D13 -0.03285 -0.00002 -0.00394 -0.00229 -0.00623 -0.03908 D14 -1.71022 -0.00001 -0.00175 -0.00093 -0.00269 -1.71291 D15 1.43560 0.00000 -0.00203 -0.00054 -0.00258 1.43302 D16 0.67060 0.00001 0.00226 0.00057 0.00265 0.67325 D17 2.79643 -0.00001 -0.00112 -0.00032 -0.00138 2.79505 D18 -1.25274 0.00003 0.00095 0.00052 0.00164 -1.25110 D19 2.78583 0.00006 0.00127 0.00035 0.00147 2.78730 D20 -1.37153 0.00004 -0.00211 -0.00053 -0.00256 -1.37409 D21 0.86249 0.00007 -0.00004 0.00030 0.00046 0.86295 D22 -1.48176 -0.00001 0.00338 -0.00001 0.00316 -1.47860 D23 0.64406 -0.00003 0.00000 -0.00090 -0.00087 0.64319 D24 2.87808 0.00000 0.00207 -0.00006 0.00215 2.88023 D25 0.04744 0.00002 0.00325 0.00228 0.00552 0.05296 D26 -3.09817 0.00001 0.00212 0.00285 0.00496 -3.09321 D27 -3.10456 0.00003 0.00399 0.00245 0.00644 -3.09812 D28 0.03301 0.00002 0.00286 0.00302 0.00588 0.03889 D29 1.71016 0.00001 0.00211 0.00069 0.00281 1.71297 D30 -1.43545 0.00000 0.00098 0.00126 0.00225 -1.43320 D31 -0.67063 -0.00001 -0.00209 -0.00068 -0.00259 -0.67321 D32 -2.79645 0.00001 0.00128 0.00022 0.00144 -2.79501 D33 1.25271 -0.00003 -0.00079 -0.00062 -0.00157 1.25114 D34 -2.78585 -0.00006 -0.00109 -0.00047 -0.00140 -2.78726 D35 1.37151 -0.00003 0.00229 0.00042 0.00262 1.37413 D36 -0.86251 -0.00007 0.00022 -0.00042 -0.00039 -0.86290 D37 1.48174 0.00001 -0.00321 -0.00010 -0.00310 1.47864 D38 -0.64408 0.00003 0.00016 0.00079 0.00093 -0.64316 D39 -2.87810 0.00000 -0.00191 -0.00005 -0.00209 -2.88019 D40 -0.04742 -0.00002 -0.00340 -0.00218 -0.00558 -0.05299 D41 3.09921 -0.00002 -0.00280 -0.00206 -0.00486 3.09435 D42 3.09819 -0.00001 -0.00227 -0.00275 -0.00501 3.09318 D43 -0.03837 0.00000 -0.00167 -0.00263 -0.00430 -0.04267 D44 -0.00007 0.00000 0.00044 -0.00030 0.00014 0.00008 D45 -3.13613 0.00000 0.00057 0.00018 0.00075 -3.13537 D46 3.13607 0.00000 -0.00021 -0.00043 -0.00064 3.13543 D47 0.00001 0.00000 -0.00007 0.00005 -0.00002 -0.00001 D48 0.04753 0.00002 0.00268 0.00266 0.00535 0.05287 D49 -3.09829 0.00001 0.00297 0.00227 0.00524 -3.09306 D50 -3.09917 0.00002 0.00256 0.00222 0.00478 -3.09439 D51 0.03820 0.00001 0.00284 0.00183 0.00467 0.04287 D52 0.71999 -0.00008 -0.01109 -0.00443 -0.01550 0.70449 D53 -1.03600 0.00004 -0.00016 0.00011 -0.00008 -1.03608 D54 2.11101 0.00007 -0.00020 -0.00002 -0.00026 2.11075 D55 2.81266 -0.00010 -0.01019 -0.00459 -0.01472 2.79794 D56 1.05667 0.00002 0.00074 -0.00005 0.00070 1.05737 D57 -2.07951 0.00005 0.00070 -0.00018 0.00052 -2.07900 D58 -1.38461 -0.00010 -0.01141 -0.00435 -0.01572 -1.40033 D59 -3.14060 0.00002 -0.00049 0.00019 -0.00030 -3.14090 D60 0.00641 0.00005 -0.00053 0.00006 -0.00048 0.00592 D61 -0.71999 0.00008 0.01106 0.00444 0.01549 -0.70450 D62 1.03600 -0.00004 0.00015 -0.00010 0.00008 1.03608 D63 -2.11100 -0.00007 0.00018 0.00003 0.00025 -2.11075 D64 -2.81266 0.00010 0.01016 0.00460 0.01471 -2.79794 D65 -1.05666 -0.00002 -0.00075 0.00006 -0.00070 -1.05737 D66 2.07952 -0.00005 -0.00072 0.00019 -0.00052 2.07899 D67 1.38461 0.00010 0.01139 0.00437 0.01571 1.40032 D68 3.14060 -0.00002 0.00048 -0.00018 0.00030 3.14090 D69 -0.00640 -0.00005 0.00050 -0.00004 0.00048 -0.00593 D70 -1.68495 -0.00005 -0.00553 -0.00193 -0.00749 -1.69245 D71 1.46684 -0.00007 -0.00528 -0.00198 -0.00731 1.45954 D72 3.12714 -0.00001 0.00012 0.00000 0.00014 3.12728 D73 -0.00424 -0.00003 0.00037 -0.00005 0.00032 -0.00392 D74 -0.00855 0.00002 0.00008 -0.00014 -0.00005 -0.00860 D75 -3.13993 0.00000 0.00033 -0.00019 0.00013 -3.13980 D76 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 D77 3.13202 0.00002 -0.00021 0.00004 -0.00016 3.13187 D78 -3.13202 -0.00002 0.00019 -0.00003 0.00015 -3.13187 D79 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 D80 -1.46685 0.00007 0.00532 0.00196 0.00731 -1.45953 D81 1.68496 0.00005 0.00551 0.00194 0.00748 1.69244 D82 0.00424 0.00003 -0.00031 0.00001 -0.00031 0.00393 D83 -3.12714 0.00001 -0.00012 0.00000 -0.00014 -3.12728 D84 3.13993 0.00000 -0.00029 0.00016 -0.00012 3.13980 D85 0.00855 -0.00002 -0.00010 0.00015 0.00005 0.00859 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.081729 0.001800 NO RMS Displacement 0.014334 0.001200 NO Predicted change in Energy=-4.139852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.519103 0.256246 -0.403921 2 6 0 -2.519101 -1.078127 -0.403906 3 6 0 -3.105417 -1.867464 0.726343 4 6 0 -3.754211 -1.077654 1.822578 5 6 0 -3.754188 0.255814 1.822580 6 6 0 -3.105448 1.045608 0.726299 7 1 0 -2.089567 0.853859 -1.211529 8 1 0 -2.089569 -1.675756 -1.211506 9 1 0 -4.214751 -1.677325 2.611877 10 1 0 -4.214718 0.855498 2.611875 11 8 0 -3.062453 -3.076253 0.751435 12 8 0 -3.062336 2.254390 0.751451 13 6 0 0.973954 -0.410899 0.637534 14 1 0 0.678093 -0.410897 -0.425848 15 1 0 2.080235 -0.410885 0.664252 16 6 0 0.399730 0.770804 1.391614 17 1 0 0.617827 1.781694 1.104140 18 6 0 -0.368655 0.326859 2.413162 19 1 0 -0.904766 0.908668 3.140520 20 6 0 0.399762 -1.592626 1.391600 21 1 0 0.617885 -2.603506 1.104116 22 6 0 -0.368632 -1.148711 2.413156 23 1 0 -0.904727 -1.730542 3.140508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334373 0.000000 3 C 2.476167 1.498093 0.000000 4 C 2.874383 2.546120 1.498821 0.000000 5 C 2.546122 2.874383 2.476075 1.333468 0.000000 6 C 1.498095 2.476169 2.913071 2.476078 1.498823 7 H 1.092645 2.137598 3.491833 3.963280 3.512041 8 H 2.137598 1.092646 2.196351 3.512039 3.963280 9 H 3.963453 3.511299 2.195909 1.093021 2.138255 10 H 3.511301 3.963452 3.492892 2.138255 1.093021 11 O 3.568701 2.371192 1.209813 2.370711 3.567704 12 O 2.371195 3.568701 4.122155 3.567706 2.370713 13 C 3.705558 3.705566 4.332520 4.919800 4.919772 14 H 3.266133 3.266149 4.214746 5.014510 5.014484 15 H 4.768645 4.768655 5.386693 5.985572 5.985541 16 C 3.465300 3.893843 4.437240 4.567030 4.207848 17 H 3.800206 4.504786 5.227009 5.273210 4.686041 18 C 3.544767 3.812385 3.892336 3.712606 3.437393 19 H 3.949025 4.372229 4.286959 3.715075 3.206616 20 C 3.893841 3.465301 3.578321 4.207901 4.567031 21 H 4.504781 3.800210 3.814112 4.686111 5.273227 22 C 3.812395 3.544763 3.294228 3.437438 3.712609 23 H 4.372243 3.949015 3.269553 3.206675 3.715101 6 7 8 9 10 6 C 0.000000 7 H 2.196351 0.000000 8 H 3.491835 2.529615 0.000000 9 H 3.492896 5.053883 4.374318 0.000000 10 H 2.195909 4.374320 5.053883 2.532823 0.000000 11 O 4.122161 4.499502 2.600198 2.597313 4.499735 12 O 1.209812 2.600203 4.499502 4.499737 2.597318 13 C 4.332529 3.795235 3.795258 5.694254 5.694216 14 H 4.214740 3.142746 3.142782 5.896740 5.896704 15 H 5.386700 4.743984 4.744010 6.709990 6.709947 16 C 3.578329 3.602756 4.354136 5.364310 4.773819 17 H 3.814101 3.681464 4.964490 6.131223 5.146318 18 C 3.294260 4.046932 4.484443 4.341509 3.887306 19 H 3.269590 4.510774 5.198377 4.233535 3.352324 20 C 4.437274 4.354116 3.602754 4.773886 5.364308 21 H 5.227044 4.964462 3.681458 5.146409 6.131239 22 C 3.892389 4.484445 4.046922 3.887359 4.341512 23 H 4.287026 5.198384 4.510751 3.352394 4.233568 11 12 13 14 15 11 O 0.000000 12 O 5.330643 0.000000 13 C 4.838353 4.838221 0.000000 14 H 4.741498 4.741371 1.103772 0.000000 15 H 5.793015 5.792869 1.106604 1.776040 0.000000 16 C 5.215016 3.820568 1.514857 2.185651 2.179344 17 H 6.104794 3.727121 2.269804 2.674313 2.671992 18 C 4.647478 3.705750 2.345153 3.114473 3.098389 19 H 5.122785 3.489087 3.396437 4.118941 4.096749 20 C 3.820719 5.214925 1.514856 2.185650 2.179343 21 H 3.727299 6.104716 2.269804 2.674313 2.671991 22 C 3.705861 4.647408 2.345152 3.114474 3.098387 23 H 3.489181 5.122749 3.396436 4.118941 4.096747 16 17 18 19 20 16 C 0.000000 17 H 1.073362 0.000000 18 C 1.353168 2.191627 0.000000 19 H 2.186182 2.688365 1.074693 0.000000 20 C 2.363430 3.393555 2.306182 3.319184 0.000000 21 H 3.393555 4.385200 3.357663 4.335986 1.073361 22 C 2.306180 3.357662 1.475570 2.247066 1.353169 23 H 3.319183 4.335985 2.247066 2.639210 2.186182 21 22 23 21 H 0.000000 22 C 2.191627 0.000000 23 H 2.688365 1.074693 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.894919 -0.667203 -1.377312 2 6 0 0.894965 0.667170 -1.377298 3 6 0 1.336812 1.456490 -0.183134 4 6 0 1.844811 0.666662 0.985015 5 6 0 1.844737 -0.666807 0.985014 6 6 0 1.336740 -1.456581 -0.183175 7 1 0 0.568692 -1.264804 -2.231901 8 1 0 0.568785 1.264811 -2.231877 9 1 0 2.204071 1.266318 1.825277 10 1 0 2.203944 -1.266504 1.825269 11 8 0 1.291116 2.665281 -0.163556 12 8 0 1.290800 -2.665362 -0.163556 13 6 0 -2.700205 0.000076 -0.776498 14 1 0 -2.274921 0.000059 -1.795049 15 1 0 -3.801278 0.000103 -0.887001 16 6 0 -2.223842 -1.181645 0.042894 17 1 0 -2.404692 -2.192528 -0.269378 18 6 0 -1.587877 -0.737724 1.151744 19 1 0 -1.145999 -1.319549 1.939899 20 6 0 -2.223783 1.181784 0.042877 21 1 0 -2.404584 2.192672 -0.269408 22 6 0 -1.587844 0.737846 1.151735 23 1 0 -1.145939 1.319660 1.939884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0034946 0.7821929 0.5782356 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.4414397156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000941 0.000033 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.531457036868E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0001 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 -0.000066463 -0.000840204 -0.000154974 2 6 -0.000057471 0.000841477 -0.000150822 3 6 0.000104742 -0.000566672 -0.000102818 4 6 -0.000014885 -0.000191378 0.000020481 5 6 -0.000028700 0.000192734 0.000012203 6 6 0.000130677 0.000564331 -0.000088146 7 1 -0.000076937 0.000221413 0.000077189 8 1 -0.000076435 -0.000221377 0.000077715 9 1 -0.000028810 -0.000019259 0.000019722 10 1 -0.000028416 0.000019290 0.000019975 11 8 0.000015179 0.000101792 -0.000003138 12 8 0.000006599 -0.000102050 -0.000007946 13 6 -0.000000425 0.000000202 0.000348137 14 1 0.000016320 0.000000075 -0.000139749 15 1 -0.000066986 0.000000037 -0.000078038 16 6 -0.000046176 0.000217597 0.000021870 17 1 -0.000096917 -0.000004398 0.000044878 18 6 0.000243468 -0.000314024 -0.000036006 19 1 -0.000013973 0.000034071 0.000044237 20 6 -0.000046236 -0.000217686 0.000022715 21 1 -0.000096821 0.000004414 0.000044875 22 6 0.000242433 0.000313607 -0.000036667 23 1 -0.000013769 -0.000033992 0.000044303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000841477 RMS 0.000207631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325237 RMS 0.000078402 Search for a local minimum. Step number 26 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.18D-05 DEPred=-4.14D-06 R= 2.84D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 3.5744D+00 2.5951D-01 Trust test= 2.84D+00 RLast= 8.65D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00049 0.00148 0.00468 0.00562 0.00812 Eigenvalues --- 0.01109 0.01655 0.01712 0.01888 0.01917 Eigenvalues --- 0.02054 0.02190 0.02330 0.02563 0.02793 Eigenvalues --- 0.03186 0.03194 0.03418 0.03453 0.04702 Eigenvalues --- 0.05165 0.05632 0.06894 0.07031 0.07687 Eigenvalues --- 0.08104 0.08196 0.09901 0.11129 0.12989 Eigenvalues --- 0.14014 0.14615 0.15740 0.15998 0.16000 Eigenvalues --- 0.16504 0.21930 0.22490 0.24947 0.25000 Eigenvalues --- 0.27046 0.28765 0.32040 0.32203 0.33079 Eigenvalues --- 0.34156 0.34241 0.34335 0.34822 0.35121 Eigenvalues --- 0.35257 0.35272 0.35431 0.35435 0.35465 Eigenvalues --- 0.35837 0.38256 0.39095 0.56344 0.74259 Eigenvalues --- 0.79345 0.88942 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.42354253D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02368 -0.60395 -0.60275 -0.15692 0.33994 Iteration 1 RMS(Cart)= 0.01609709 RMS(Int)= 0.00006957 Iteration 2 RMS(Cart)= 0.00008282 RMS(Int)= 0.00004003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52160 -0.00027 0.00062 -0.00029 0.00033 2.52193 R2 2.83099 0.00010 -0.00057 0.00021 -0.00035 2.83064 R3 2.06480 0.00003 -0.00028 0.00010 -0.00018 2.06462 R4 6.54847 0.00012 -0.00305 0.00081 -0.00224 6.54623 R5 2.83099 0.00011 -0.00057 0.00021 -0.00036 2.83063 R6 2.06480 0.00003 -0.00028 0.00010 -0.00017 2.06463 R7 6.54847 0.00012 -0.00305 0.00084 -0.00221 6.54626 R8 2.83236 0.00011 -0.00010 0.00017 0.00006 2.83242 R9 2.28621 -0.00010 0.00027 -0.00015 0.00012 2.28633 R10 2.51989 0.00033 -0.00042 0.00011 -0.00032 2.51957 R11 2.06551 0.00004 -0.00010 -0.00004 -0.00014 2.06537 R12 2.83236 0.00011 -0.00010 0.00017 0.00006 2.83243 R13 2.06551 0.00004 -0.00010 -0.00004 -0.00014 2.06537 R14 2.28621 -0.00010 0.00027 -0.00015 0.00012 2.28633 R15 2.08583 0.00013 -0.00073 0.00051 -0.00022 2.08561 R16 2.09118 -0.00007 0.00049 -0.00052 -0.00003 2.09115 R17 2.86266 0.00002 0.00006 0.00010 0.00017 2.86284 R18 2.86266 0.00002 0.00006 0.00009 0.00017 2.86283 R19 2.02836 -0.00004 0.00025 -0.00008 0.00018 2.02853 R20 2.55712 -0.00008 -0.00024 0.00008 -0.00016 2.55695 R21 2.03088 0.00006 -0.00046 0.00015 -0.00030 2.03057 R22 2.78842 -0.00014 0.00104 -0.00029 0.00076 2.78918 R23 2.02836 -0.00004 0.00025 -0.00008 0.00018 2.02854 R24 2.55712 -0.00008 -0.00024 0.00008 -0.00016 2.55696 R25 2.03088 0.00006 -0.00046 0.00015 -0.00030 2.03057 A1 2.12575 0.00012 -0.00056 0.00020 -0.00042 2.12533 A2 2.14951 0.00010 -0.00174 0.00057 -0.00128 2.14823 A3 1.71983 0.00003 -0.00001 0.00007 0.00003 1.71986 A4 2.00788 -0.00022 0.00231 -0.00076 0.00171 2.00960 A5 1.43086 -0.00005 -0.01021 -0.00889 -0.01911 1.41176 A6 1.54143 -0.00001 0.01159 0.00868 0.02028 1.56172 A7 2.12575 0.00012 -0.00056 0.00018 -0.00043 2.12531 A8 2.14951 0.00010 -0.00174 0.00057 -0.00128 2.14823 A9 1.71983 0.00003 -0.00002 0.00005 0.00000 1.71983 A10 2.00789 -0.00022 0.00232 -0.00075 0.00173 2.00961 A11 1.43086 -0.00005 -0.01022 -0.00902 -0.01924 1.41162 A12 1.54143 -0.00001 0.01159 0.00869 0.02030 1.56173 A13 2.03038 -0.00012 0.00060 -0.00053 0.00005 2.03043 A14 2.12727 0.00005 -0.00016 0.00026 0.00011 2.12738 A15 2.12552 0.00007 -0.00044 0.00026 -0.00017 2.12536 A16 2.12580 0.00000 -0.00045 0.00011 -0.00039 2.12541 A17 2.00583 0.00000 -0.00027 -0.00003 -0.00028 2.00556 A18 2.15154 0.00000 0.00071 -0.00009 0.00065 2.15219 A19 2.12580 0.00000 -0.00045 0.00012 -0.00037 2.12543 A20 2.15153 0.00000 0.00071 -0.00009 0.00065 2.15219 A21 2.00583 0.00000 -0.00027 -0.00003 -0.00028 2.00555 A22 2.03038 -0.00012 0.00060 -0.00053 0.00005 2.03043 A23 2.12727 0.00005 -0.00016 0.00027 0.00011 2.12739 A24 2.12552 0.00007 -0.00044 0.00026 -0.00016 2.12536 A25 1.86631 -0.00003 0.00059 -0.00012 0.00047 1.86677 A26 1.95840 -0.00001 0.00046 -0.00077 -0.00029 1.95811 A27 1.95840 -0.00001 0.00046 -0.00077 -0.00029 1.95811 A28 1.94649 0.00000 -0.00056 0.00069 0.00014 1.94663 A29 1.94649 0.00000 -0.00056 0.00069 0.00014 1.94663 A30 1.78960 0.00005 -0.00046 0.00032 -0.00020 1.78940 A31 1.51629 -0.00010 -0.00836 -0.00481 -0.01317 1.50313 A32 1.74388 -0.00005 -0.00486 -0.00158 -0.00649 1.73739 A33 1.43453 0.00017 0.01268 0.00608 0.01876 1.45329 A34 2.12273 0.00006 -0.00138 0.00045 -0.00099 2.12173 A35 1.91253 -0.00009 0.00056 -0.00035 0.00026 1.91279 A36 2.24792 0.00002 0.00082 -0.00010 0.00074 2.24866 A37 2.23521 -0.00004 0.00090 -0.00026 0.00065 2.23586 A38 1.90505 0.00006 -0.00033 0.00020 -0.00016 1.90489 A39 2.14288 -0.00003 -0.00057 0.00007 -0.00049 2.14238 A40 1.51630 -0.00010 -0.00836 -0.00478 -0.01313 1.50317 A41 1.74388 -0.00005 -0.00486 -0.00158 -0.00649 1.73740 A42 1.43453 0.00017 0.01267 0.00606 0.01873 1.45326 A43 2.12273 0.00006 -0.00138 0.00046 -0.00098 2.12175 A44 1.91253 -0.00009 0.00056 -0.00035 0.00026 1.91278 A45 2.24792 0.00002 0.00082 -0.00011 0.00073 2.24865 A46 1.90505 0.00006 -0.00033 0.00020 -0.00015 1.90490 A47 2.14288 -0.00003 -0.00057 0.00006 -0.00050 2.14238 A48 2.23521 -0.00004 0.00090 -0.00027 0.00065 2.23585 D1 -0.00002 0.00000 -0.00002 -0.00026 -0.00028 -0.00030 D2 -3.13135 0.00000 -0.00155 -0.00030 -0.00184 -3.13319 D3 -1.49788 0.00003 0.01213 0.01035 0.02248 -1.47541 D4 3.13132 0.00000 0.00153 -0.00005 0.00147 3.13278 D5 -0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00010 D6 1.63346 0.00002 0.01368 0.01056 0.02422 1.65768 D7 1.49784 -0.00003 -0.01216 -0.01070 -0.02285 1.47499 D8 -1.63348 -0.00002 -0.01370 -0.01074 -0.02442 -1.65790 D9 -0.00001 0.00000 -0.00001 -0.00009 -0.00010 -0.00011 D10 -0.05290 -0.00002 -0.00938 -0.00433 -0.01371 -0.06661 D11 3.09304 -0.00001 -0.00895 -0.00529 -0.01424 3.07880 D12 3.09817 -0.00002 -0.01079 -0.00453 -0.01531 3.08286 D13 -0.03908 0.00000 -0.01036 -0.00549 -0.01584 -0.05492 D14 -1.71291 -0.00001 -0.00317 0.00102 -0.00215 -1.71507 D15 1.43302 0.00000 -0.00275 0.00007 -0.00268 1.43034 D16 0.67325 -0.00001 0.00169 0.00079 0.00240 0.67566 D17 2.79505 0.00004 -0.00136 0.00036 -0.00098 2.79407 D18 -1.25110 0.00008 0.00113 0.00101 0.00216 -1.24894 D19 2.78730 0.00011 0.00016 0.00019 0.00036 2.78766 D20 -1.37409 0.00016 -0.00288 -0.00025 -0.00302 -1.37711 D21 0.86295 0.00020 -0.00040 0.00040 0.00012 0.86306 D22 -1.47860 -0.00011 0.00165 -0.00118 0.00031 -1.47829 D23 0.64319 -0.00006 -0.00140 -0.00161 -0.00307 0.64013 D24 2.88023 -0.00002 0.00109 -0.00096 0.00007 2.88030 D25 0.05296 0.00002 0.00942 0.00501 0.01443 0.06739 D26 -3.09321 0.00001 0.00886 0.00377 0.01263 -3.08058 D27 -3.09812 0.00002 0.01082 0.00505 0.01586 -3.08226 D28 0.03889 0.00001 0.01026 0.00382 0.01407 0.05296 D29 1.71297 0.00001 0.00321 -0.00046 0.00276 1.71573 D30 -1.43320 0.00000 0.00264 -0.00169 0.00096 -1.43224 D31 -0.67321 0.00001 -0.00167 -0.00052 -0.00211 -0.67532 D32 -2.79501 -0.00004 0.00138 -0.00010 0.00125 -2.79376 D33 1.25114 -0.00008 -0.00110 -0.00075 -0.00187 1.24927 D34 -2.78726 -0.00011 -0.00014 0.00011 -0.00004 -2.78730 D35 1.37413 -0.00016 0.00291 0.00053 0.00332 1.37745 D36 -0.86290 -0.00020 0.00042 -0.00012 0.00020 -0.86271 D37 1.47864 0.00011 -0.00163 0.00145 -0.00002 1.47862 D38 -0.64316 0.00006 0.00142 0.00187 0.00334 -0.63981 D39 -2.88019 0.00002 -0.00107 0.00122 0.00022 -2.87997 D40 -0.05299 -0.00001 -0.00944 -0.00522 -0.01466 -0.06765 D41 3.09435 -0.00002 -0.00859 -0.00467 -0.01326 3.08109 D42 3.09318 0.00000 -0.00888 -0.00399 -0.01287 3.08031 D43 -0.04267 -0.00001 -0.00802 -0.00344 -0.01147 -0.05414 D44 0.00008 0.00000 0.00004 0.00067 0.00072 0.00079 D45 -3.13537 0.00000 0.00092 0.00048 0.00140 -3.13397 D46 3.13543 0.00000 -0.00089 0.00009 -0.00080 3.13463 D47 -0.00001 0.00000 -0.00001 -0.00011 -0.00012 -0.00013 D48 0.05287 0.00002 0.00937 0.00412 0.01349 0.06636 D49 -3.09306 0.00000 0.00894 0.00507 0.01401 -3.07904 D50 -3.09439 0.00002 0.00856 0.00430 0.01286 -3.08153 D51 0.04287 0.00000 0.00814 0.00525 0.01339 0.05626 D52 0.70449 -0.00007 -0.01006 -0.00703 -0.01709 0.68740 D53 -1.03608 0.00004 0.00088 -0.00223 -0.00136 -1.03744 D54 2.11075 0.00008 0.00032 -0.00228 -0.00196 2.10878 D55 2.79794 -0.00011 -0.00936 -0.00724 -0.01660 2.78134 D56 1.05737 0.00000 0.00157 -0.00244 -0.00087 1.05650 D57 -2.07900 0.00004 0.00101 -0.00248 -0.00147 -2.08046 D58 -1.40033 -0.00008 -0.01055 -0.00592 -0.01648 -1.41681 D59 -3.14090 0.00003 0.00039 -0.00112 -0.00075 3.14154 D60 0.00592 0.00007 -0.00018 -0.00117 -0.00135 0.00457 D61 -0.70450 0.00007 0.01005 0.00699 0.01705 -0.68745 D62 1.03608 -0.00004 -0.00088 0.00222 0.00134 1.03742 D63 -2.11075 -0.00008 -0.00032 0.00225 0.00193 -2.10882 D64 -2.79794 0.00011 0.00936 0.00720 0.01656 -2.78138 D65 -1.05737 0.00000 -0.00157 0.00243 0.00085 -1.05652 D66 2.07899 -0.00004 -0.00101 0.00245 0.00143 2.08043 D67 1.40032 0.00008 0.01055 0.00588 0.01644 1.41676 D68 3.14090 -0.00003 -0.00039 0.00111 0.00073 -3.14155 D69 -0.00593 -0.00007 0.00018 0.00113 0.00132 -0.00461 D70 -1.69245 -0.00005 -0.00428 -0.00221 -0.00649 -1.69893 D71 1.45954 -0.00008 -0.00425 -0.00205 -0.00628 1.45325 D72 3.12728 -0.00002 0.00009 0.00063 0.00072 3.12800 D73 -0.00392 -0.00005 0.00012 0.00080 0.00093 -0.00300 D74 -0.00860 0.00002 -0.00052 0.00058 0.00007 -0.00853 D75 -3.13980 0.00000 -0.00049 0.00075 0.00027 -3.13953 D76 -0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00006 D77 3.13187 0.00003 -0.00002 -0.00013 -0.00016 3.13171 D78 -3.13187 -0.00003 0.00001 0.00011 0.00013 -3.13174 D79 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 D80 -1.45953 0.00008 0.00425 0.00210 0.00634 -1.45320 D81 1.69244 0.00005 0.00427 0.00218 0.00645 1.69889 D82 0.00393 0.00005 -0.00011 -0.00072 -0.00084 0.00309 D83 -3.12728 0.00002 -0.00009 -0.00063 -0.00072 -3.12800 D84 3.13980 0.00000 0.00049 -0.00069 -0.00021 3.13959 D85 0.00859 -0.00002 0.00052 -0.00060 -0.00009 0.00850 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.074529 0.001800 NO RMS Displacement 0.016115 0.001200 NO Predicted change in Energy=-8.398126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518371 0.256217 -0.418029 2 6 0 -2.518372 -1.078330 -0.417918 3 6 0 -3.087821 -1.866932 0.721184 4 6 0 -3.737070 -1.077524 1.817479 5 6 0 -3.736824 0.255775 1.817520 6 6 0 -3.088157 1.045034 0.720764 7 1 0 -2.101830 0.852546 -1.233231 8 1 0 -2.101915 -1.674792 -1.233067 9 1 0 -4.196581 -1.677698 2.606895 10 1 0 -4.196220 0.856067 2.606914 11 8 0 -3.033362 -3.075176 0.752435 12 8 0 -3.032096 2.253187 0.752686 13 6 0 0.949406 -0.410762 0.637965 14 1 0 0.638654 -0.410740 -0.421039 15 1 0 2.055934 -0.410655 0.649639 16 6 0 0.385157 0.770837 1.399879 17 1 0 0.600394 1.781522 1.109201 18 6 0 -0.370787 0.327011 2.430607 19 1 0 -0.898098 0.908210 3.164617 20 6 0 0.385389 -1.592544 1.399762 21 1 0 0.600806 -2.603163 1.108988 22 6 0 -0.370603 -1.148961 2.430560 23 1 0 -0.897791 -1.730335 3.164521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334547 0.000000 3 C 2.475851 1.497905 0.000000 4 C 2.874297 2.546021 1.498850 0.000000 5 C 2.546038 2.874308 2.475690 1.333298 0.000000 6 C 1.497911 2.475868 2.911965 2.475706 1.498857 7 H 1.092552 2.136942 3.491056 3.963081 3.512325 8 H 2.136942 1.092553 2.197277 3.512306 3.963092 9 H 3.963153 3.510716 2.195692 1.092949 2.138412 10 H 3.510737 3.963165 3.492742 2.138410 1.092949 11 O 3.568387 2.371147 1.209875 2.370683 3.567142 12 O 2.371155 3.568365 4.120616 3.567129 2.370690 13 C 3.685846 3.685921 4.292616 4.878409 4.878153 14 H 3.226709 3.226841 4.160743 4.960093 4.959859 15 H 4.744355 4.744444 5.346408 5.947055 5.946774 16 C 3.464116 3.892850 4.413618 4.536913 4.174978 17 H 3.792846 4.498616 5.202374 5.243032 4.651997 18 C 3.568173 3.834214 3.888160 3.698717 3.422157 19 H 3.985692 4.405246 4.297286 3.717214 3.209160 20 C 3.892828 3.464132 3.549499 4.175452 4.536899 21 H 4.498567 3.792866 3.781322 4.652602 5.243146 22 C 3.834306 3.568155 3.289487 3.422583 3.698722 23 H 4.405377 3.985633 3.284020 3.209703 3.717413 6 7 8 9 10 6 C 0.000000 7 H 2.197269 0.000000 8 H 3.491072 2.527338 0.000000 9 H 3.492759 5.053384 4.374122 0.000000 10 H 2.195694 4.374151 5.053397 2.533765 0.000000 11 O 4.120696 4.498625 2.602094 2.597122 4.499556 12 O 1.209875 2.602126 4.498608 4.499553 2.597170 13 C 4.292797 3.795703 3.795930 5.653582 5.653237 14 H 4.160783 3.125028 3.125370 5.844063 5.843741 15 H 5.346565 4.735808 4.736067 6.673095 6.672702 16 C 3.549688 3.622851 4.370244 5.333342 4.738482 17 H 3.781363 3.694861 4.973409 6.100841 5.109513 18 C 3.289866 4.086124 4.519571 4.322805 3.865867 19 H 3.284433 4.559950 5.240296 4.228234 3.345350 20 C 4.413998 4.370055 3.622877 4.739080 5.333297 21 H 5.202740 4.973143 3.694834 5.110297 6.100944 22 C 3.888716 4.519574 4.086087 3.866364 4.322799 23 H 4.297944 5.240345 4.559801 3.346003 4.228480 11 12 13 14 15 11 O 0.000000 12 O 5.328364 0.000000 13 C 4.793187 4.791883 0.000000 14 H 4.686146 4.684928 1.103656 0.000000 15 H 5.745535 5.744103 1.106590 1.776242 0.000000 16 C 5.186258 3.780719 1.514948 2.185436 2.179514 17 H 6.076099 3.680292 2.269357 2.673782 2.671223 18 C 4.634700 3.688921 2.345375 3.113701 3.099189 19 H 5.123020 3.490032 3.396606 4.118030 4.097661 20 C 3.782207 5.185322 1.514945 2.185433 2.179510 21 H 3.681997 6.075283 2.269363 2.673786 2.671234 22 C 3.690081 4.633942 2.345370 3.113710 3.099171 23 H 3.491049 5.122564 3.396601 4.118038 4.097643 16 17 18 19 20 16 C 0.000000 17 H 1.073454 0.000000 18 C 1.353082 2.192009 0.000000 19 H 2.186302 2.689403 1.074533 0.000000 20 C 2.363381 3.393372 2.306325 3.319009 0.000000 21 H 3.393376 4.384685 3.358063 4.336135 1.073455 22 C 2.306318 3.358058 1.475972 2.247007 1.353084 23 H 3.319003 4.336132 2.247007 2.638545 2.186302 21 22 23 21 H 0.000000 22 C 2.192007 0.000000 23 H 2.689394 1.074534 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913742 -0.667468 -1.382712 2 6 0 0.914217 0.667079 -1.382582 3 6 0 1.327401 1.455512 -0.177853 4 6 0 1.824789 0.665904 0.995039 5 6 0 1.824051 -0.667394 0.995028 6 6 0 1.326721 -1.456453 -0.178267 7 1 0 0.609100 -1.263672 -2.246079 8 1 0 0.610090 1.263666 -2.245868 9 1 0 2.175450 1.265938 1.838564 10 1 0 2.174160 -1.267827 1.838498 11 8 0 1.269713 2.663777 -0.154104 12 8 0 1.266468 -2.664585 -0.154102 13 6 0 -2.663428 0.000817 -0.797289 14 1 0 -2.214594 0.000645 -1.805557 15 1 0 -3.761679 0.001115 -0.932883 16 6 0 -2.205957 -1.180963 0.032882 17 1 0 -2.380994 -2.191578 -0.283854 18 6 0 -1.593648 -0.737378 1.154997 19 1 0 -1.168855 -1.318744 1.952609 20 6 0 -2.205304 1.182418 0.032770 21 1 0 -2.379764 2.193106 -0.284056 22 6 0 -1.593283 0.738594 1.154949 23 1 0 -1.168178 1.319801 1.952512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0005586 0.7901154 0.5838641 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.8994181147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000009 0.003516 0.000180 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.529712556454E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0001 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 -0.000159647 -0.001144101 -0.000282597 2 6 -0.000062846 0.001153974 -0.000232371 3 6 -0.000040364 -0.000830793 -0.000109994 4 6 0.000079158 -0.000391633 0.000019431 5 6 -0.000068574 0.000399898 -0.000065444 6 6 0.000242717 0.000810882 0.000046080 7 1 -0.000038512 0.000367697 0.000156890 8 1 -0.000031801 -0.000368163 0.000161851 9 1 -0.000046344 -0.000004483 0.000056122 10 1 -0.000043093 0.000004428 0.000058341 11 8 0.000045025 0.000178651 -0.000017465 12 8 -0.000048127 -0.000175239 -0.000068639 13 6 0.000013599 -0.000000138 0.000558431 14 1 0.000024268 0.000000449 -0.000203587 15 1 -0.000088330 -0.000000046 -0.000083751 16 6 -0.000012357 0.000261764 -0.000122219 17 1 -0.000150575 -0.000002336 0.000115174 18 6 0.000309847 -0.000597032 -0.000063156 19 1 -0.000032141 0.000105464 0.000074433 20 6 -0.000010998 -0.000262994 -0.000117651 21 1 -0.000148676 0.000003752 0.000115431 22 6 0.000297888 0.000594756 -0.000071113 23 1 -0.000030117 -0.000104755 0.000075805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153974 RMS 0.000307120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536853 RMS 0.000110512 Search for a local minimum. Step number 27 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.74D-05 DEPred=-8.40D-06 R= 2.08D+00 TightC=F SS= 1.41D+00 RLast= 9.99D-02 DXNew= 3.5744D+00 2.9980D-01 Trust test= 2.08D+00 RLast= 9.99D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 1 0 Eigenvalues --- 0.00044 0.00096 0.00452 0.00563 0.00773 Eigenvalues --- 0.01116 0.01583 0.01683 0.01864 0.01923 Eigenvalues --- 0.02054 0.02192 0.02328 0.02523 0.02794 Eigenvalues --- 0.03178 0.03197 0.03409 0.03458 0.04654 Eigenvalues --- 0.05143 0.05636 0.06892 0.07041 0.07697 Eigenvalues --- 0.08104 0.08212 0.10321 0.10993 0.13093 Eigenvalues --- 0.13982 0.14442 0.15753 0.15998 0.16000 Eigenvalues --- 0.16539 0.21901 0.22483 0.25000 0.25053 Eigenvalues --- 0.26955 0.28745 0.32117 0.32194 0.32916 Eigenvalues --- 0.34150 0.34295 0.34340 0.34797 0.35121 Eigenvalues --- 0.35257 0.35278 0.35370 0.35435 0.35465 Eigenvalues --- 0.35885 0.39117 0.39800 0.57056 0.75373 Eigenvalues --- 0.78891 0.89667 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.10134960D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98039 -2.11998 -2.84374 3.27689 -0.29357 Iteration 1 RMS(Cart)= 0.02788880 RMS(Int)= 0.00024243 Iteration 2 RMS(Cart)= 0.00030582 RMS(Int)= 0.00011448 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52193 -0.00027 -0.00054 0.00027 -0.00027 2.52166 R2 2.83064 0.00021 -0.00009 0.00016 0.00007 2.83071 R3 2.06462 0.00007 0.00000 -0.00010 -0.00010 2.06452 R4 6.54623 0.00014 0.00194 0.00514 0.00708 6.55331 R5 2.83063 0.00021 -0.00010 0.00017 0.00008 2.83071 R6 2.06463 0.00007 0.00000 -0.00010 -0.00010 2.06453 R7 6.54626 0.00015 0.00195 0.00511 0.00705 6.55331 R8 2.83242 0.00012 0.00053 -0.00036 0.00016 2.83257 R9 2.28633 -0.00018 -0.00015 0.00009 -0.00007 2.28627 R10 2.51957 0.00054 0.00013 -0.00004 0.00007 2.51964 R11 2.06537 0.00006 -0.00014 0.00007 -0.00007 2.06530 R12 2.83243 0.00011 0.00053 -0.00038 0.00015 2.83258 R13 2.06537 0.00006 -0.00014 0.00007 -0.00007 2.06530 R14 2.28633 -0.00018 -0.00016 0.00009 -0.00007 2.28627 R15 2.08561 0.00019 0.00068 -0.00083 -0.00015 2.08546 R16 2.09115 -0.00009 -0.00092 0.00092 -0.00001 2.09115 R17 2.86284 -0.00002 0.00047 -0.00019 0.00027 2.86311 R18 2.86283 -0.00002 0.00047 -0.00019 0.00027 2.86310 R19 2.02853 -0.00006 0.00001 0.00011 0.00013 2.02866 R20 2.55695 -0.00009 -0.00026 -0.00014 -0.00040 2.55656 R21 2.03057 0.00012 -0.00008 0.00001 -0.00007 2.03051 R22 2.78918 -0.00031 0.00042 0.00002 0.00047 2.78965 R23 2.02854 -0.00006 0.00001 0.00011 0.00012 2.02866 R24 2.55696 -0.00009 -0.00026 -0.00015 -0.00040 2.55656 R25 2.03057 0.00012 -0.00008 0.00001 -0.00007 2.03051 A1 2.12533 0.00015 0.00022 -0.00039 -0.00027 2.12506 A2 2.14823 0.00017 0.00012 0.00022 0.00022 2.14845 A3 1.71986 0.00002 0.00010 -0.00020 -0.00015 1.71972 A4 2.00960 -0.00032 -0.00032 0.00016 0.00005 2.00965 A5 1.41176 -0.00003 -0.02336 -0.00310 -0.02643 1.38533 A6 1.56172 -0.00006 0.02440 0.00187 0.02622 1.58794 A7 2.12531 0.00015 0.00021 -0.00038 -0.00025 2.12506 A8 2.14823 0.00017 0.00011 0.00022 0.00022 2.14844 A9 1.71983 0.00002 0.00010 -0.00017 -0.00012 1.71971 A10 2.00961 -0.00032 -0.00031 0.00014 0.00004 2.00966 A11 1.41162 -0.00002 -0.02337 -0.00298 -0.02631 1.38530 A12 1.56173 -0.00006 0.02439 0.00185 0.02619 1.58792 A13 2.03043 -0.00016 -0.00129 0.00038 -0.00096 2.02946 A14 2.12738 0.00004 0.00079 -0.00041 0.00041 2.12779 A15 2.12536 0.00012 0.00049 0.00004 0.00056 2.12592 A16 2.12541 0.00001 -0.00006 -0.00020 -0.00034 2.12507 A17 2.00556 0.00003 -0.00045 0.00046 0.00005 2.00561 A18 2.15219 -0.00004 0.00050 -0.00026 0.00028 2.15247 A19 2.12543 0.00001 -0.00005 -0.00021 -0.00036 2.12507 A20 2.15219 -0.00004 0.00050 -0.00025 0.00029 2.15247 A21 2.00555 0.00003 -0.00045 0.00046 0.00006 2.00561 A22 2.03043 -0.00016 -0.00128 0.00038 -0.00097 2.02947 A23 2.12739 0.00004 0.00079 -0.00042 0.00040 2.12779 A24 2.12536 0.00012 0.00049 0.00004 0.00056 2.12592 A25 1.86677 -0.00004 -0.00003 0.00024 0.00015 1.86693 A26 1.95811 -0.00002 -0.00162 0.00137 -0.00013 1.95797 A27 1.95811 -0.00002 -0.00161 0.00137 -0.00013 1.95797 A28 1.94663 0.00001 0.00148 -0.00143 0.00014 1.94678 A29 1.94663 0.00001 0.00148 -0.00143 0.00015 1.94678 A30 1.78940 0.00005 0.00032 -0.00018 -0.00019 1.78921 A31 1.50313 -0.00009 -0.02269 -0.00377 -0.02648 1.47665 A32 1.73739 -0.00005 -0.00917 -0.00493 -0.01412 1.72327 A33 1.45329 0.00018 0.03085 0.00888 0.03969 1.49298 A34 2.12173 0.00011 -0.00037 0.00023 -0.00047 2.12127 A35 1.91279 -0.00011 -0.00037 0.00019 0.00012 1.91290 A36 2.24866 0.00000 0.00074 -0.00042 0.00035 2.24900 A37 2.23586 -0.00009 0.00072 0.00028 0.00106 2.23692 A38 1.90489 0.00009 0.00022 -0.00011 -0.00002 1.90487 A39 2.14238 0.00000 -0.00094 -0.00016 -0.00103 2.14135 A40 1.50317 -0.00009 -0.02268 -0.00380 -0.02650 1.47667 A41 1.73740 -0.00005 -0.00917 -0.00493 -0.01412 1.72328 A42 1.45326 0.00018 0.03084 0.00889 0.03970 1.49296 A43 2.12175 0.00011 -0.00037 0.00022 -0.00047 2.12127 A44 1.91278 -0.00011 -0.00037 0.00019 0.00012 1.91290 A45 2.24865 0.00000 0.00074 -0.00041 0.00035 2.24900 A46 1.90490 0.00009 0.00022 -0.00011 -0.00003 1.90487 A47 2.14238 0.00000 -0.00094 -0.00016 -0.00103 2.14135 A48 2.23585 -0.00009 0.00072 0.00028 0.00106 2.23692 D1 -0.00030 0.00002 -0.00004 0.00024 0.00021 -0.00009 D2 -3.13319 0.00003 -0.00215 0.00172 -0.00042 -3.13361 D3 -1.47541 0.00001 0.02743 0.00389 0.03133 -1.44408 D4 3.13278 -0.00002 0.00210 -0.00139 0.00070 3.13349 D5 -0.00010 0.00000 -0.00001 0.00009 0.00008 -0.00003 D6 1.65768 -0.00002 0.02957 0.00226 0.03182 1.68950 D7 1.47499 0.00000 -0.02749 -0.00357 -0.03106 1.44393 D8 -1.65790 0.00002 -0.02961 -0.00209 -0.03169 -1.68958 D9 -0.00011 0.00000 -0.00002 0.00008 0.00006 -0.00006 D10 -0.06661 -0.00003 -0.01888 -0.00384 -0.02273 -0.08934 D11 3.07880 0.00002 -0.01807 -0.00282 -0.02090 3.05789 D12 3.08286 -0.00001 -0.02087 -0.00232 -0.02319 3.05967 D13 -0.05492 0.00004 -0.02005 -0.00131 -0.02136 -0.07628 D14 -1.71507 -0.00002 -0.00480 -0.00176 -0.00651 -1.72158 D15 1.43034 0.00003 -0.00398 -0.00074 -0.00468 1.42566 D16 0.67566 -0.00001 0.00351 0.00058 0.00369 0.67935 D17 2.79407 0.00008 -0.00071 0.00011 -0.00050 2.79357 D18 -1.24894 0.00011 0.00387 0.00084 0.00488 -1.24406 D19 2.78766 0.00014 0.00188 -0.00005 0.00157 2.78923 D20 -1.37711 0.00023 -0.00234 -0.00051 -0.00263 -1.37974 D21 0.86306 0.00026 0.00225 0.00022 0.00275 0.86582 D22 -1.47829 -0.00018 -0.00090 0.00004 -0.00131 -1.47960 D23 0.64013 -0.00008 -0.00511 -0.00042 -0.00550 0.63462 D24 2.88030 -0.00006 -0.00053 0.00031 -0.00012 2.88018 D25 0.06739 0.00000 0.01896 0.00319 0.02217 0.08956 D26 -3.08058 0.00002 0.01792 0.00433 0.02227 -3.05830 D27 -3.08226 -0.00002 0.02093 0.00182 0.02275 -3.05951 D28 0.05296 0.00001 0.01989 0.00296 0.02285 0.07581 D29 1.71573 -0.00001 0.00487 0.00122 0.00604 1.72177 D30 -1.43224 0.00002 0.00383 0.00236 0.00615 -1.42609 D31 -0.67532 0.00001 -0.00345 -0.00081 -0.00386 -0.67918 D32 -2.79376 -0.00008 0.00077 -0.00033 0.00034 -2.79341 D33 1.24927 -0.00011 -0.00381 -0.00107 -0.00504 1.24423 D34 -2.78730 -0.00014 -0.00182 -0.00021 -0.00176 -2.78906 D35 1.37745 -0.00023 0.00240 0.00027 0.00245 1.37990 D36 -0.86271 -0.00026 -0.00218 -0.00047 -0.00294 -0.86565 D37 1.47862 0.00018 0.00095 -0.00028 0.00113 1.47975 D38 -0.63981 0.00008 0.00516 0.00021 0.00534 -0.63448 D39 -2.87997 0.00006 0.00059 -0.00054 -0.00005 -2.88002 D40 -0.06765 0.00002 -0.01897 -0.00298 -0.02196 -0.08961 D41 3.08109 0.00000 -0.01787 -0.00291 -0.02078 3.06031 D42 3.08031 -0.00001 -0.01794 -0.00412 -0.02207 3.05824 D43 -0.05414 -0.00003 -0.01683 -0.00405 -0.02089 -0.07502 D44 0.00079 -0.00003 0.00007 -0.00067 -0.00060 0.00019 D45 -3.13397 -0.00002 0.00120 0.00017 0.00138 -3.13259 D46 3.13463 -0.00001 -0.00114 -0.00073 -0.00188 3.13275 D47 -0.00013 0.00000 -0.00001 0.00011 0.00010 -0.00003 D48 0.06636 0.00004 0.01886 0.00406 0.02293 0.08929 D49 -3.07904 -0.00002 0.01805 0.00304 0.02110 -3.05794 D50 -3.08153 0.00002 0.01782 0.00328 0.02111 -3.06042 D51 0.05626 -0.00003 0.01701 0.00227 0.01928 0.07554 D52 0.68740 -0.00007 -0.03075 -0.00282 -0.03359 0.65382 D53 -1.03744 0.00005 -0.00613 0.00527 -0.00089 -1.03833 D54 2.10878 0.00010 -0.00616 0.00525 -0.00095 2.10783 D55 2.78134 -0.00012 -0.03086 -0.00256 -0.03338 2.74796 D56 1.05650 -0.00001 -0.00625 0.00553 -0.00069 1.05582 D57 -2.08046 0.00005 -0.00627 0.00551 -0.00075 -2.08121 D58 -1.41681 -0.00007 -0.02822 -0.00503 -0.03325 -1.45006 D59 3.14154 0.00004 -0.00360 0.00306 -0.00055 3.14099 D60 0.00457 0.00010 -0.00363 0.00304 -0.00061 0.00396 D61 -0.68745 0.00007 0.03074 0.00285 0.03361 -0.65384 D62 1.03742 -0.00004 0.00613 -0.00526 0.00090 1.03832 D63 -2.10882 -0.00010 0.00616 -0.00522 0.00098 -2.10784 D64 -2.78138 0.00012 0.03085 0.00259 0.03340 -2.74798 D65 -1.05652 0.00001 0.00624 -0.00551 0.00070 -1.05582 D66 2.08043 -0.00005 0.00627 -0.00548 0.00077 2.08120 D67 1.41676 0.00007 0.02821 0.00506 0.03327 1.45004 D68 -3.14155 -0.00004 0.00360 -0.00304 0.00057 -3.14099 D69 -0.00461 -0.00010 0.00362 -0.00301 0.00064 -0.00397 D70 -1.69893 -0.00005 -0.01078 -0.00207 -0.01290 -1.71184 D71 1.45325 -0.00008 -0.01040 -0.00282 -0.01329 1.43997 D72 3.12800 -0.00004 0.00203 -0.00130 0.00076 3.12876 D73 -0.00300 -0.00007 0.00241 -0.00204 0.00038 -0.00262 D74 -0.00853 0.00003 0.00201 -0.00132 0.00070 -0.00783 D75 -3.13953 0.00000 0.00238 -0.00207 0.00032 -3.13921 D76 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D77 3.13171 0.00003 -0.00034 0.00068 0.00035 3.13206 D78 -3.13174 -0.00003 0.00033 -0.00065 -0.00032 -3.13206 D79 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D80 -1.45320 0.00008 0.01041 0.00277 0.01324 -1.43996 D81 1.69889 0.00005 0.01077 0.00210 0.01293 1.71182 D82 0.00309 0.00006 -0.00240 0.00196 -0.00045 0.00264 D83 -3.12800 0.00004 -0.00203 0.00130 -0.00076 -3.12877 D84 3.13959 0.00000 -0.00237 0.00200 -0.00037 3.13922 D85 0.00850 -0.00003 -0.00201 0.00134 -0.00068 0.00782 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.141626 0.001800 NO RMS Displacement 0.027888 0.001200 NO Predicted change in Energy=-6.382041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517817 0.256234 -0.440698 2 6 0 -2.517824 -1.078169 -0.440651 3 6 0 -3.065917 -1.866520 0.709106 4 6 0 -3.720426 -1.077554 1.802702 5 6 0 -3.720370 0.255783 1.802690 6 6 0 -3.066006 1.044677 0.708953 7 1 0 -2.117288 0.852772 -1.263664 8 1 0 -2.117324 -1.674765 -1.263590 9 1 0 -4.182321 -1.678001 2.590467 10 1 0 -4.182242 0.856284 2.590426 11 8 0 -2.991031 -3.073328 0.750587 12 8 0 -2.990737 2.251456 0.750548 13 6 0 0.907032 -0.410862 0.635913 14 1 0 0.563709 -0.410842 -0.412900 15 1 0 2.013392 -0.410817 0.613538 16 6 0 0.366303 0.770807 1.414869 17 1 0 0.573250 1.781401 1.117684 18 6 0 -0.358324 0.327142 2.467645 19 1 0 -0.863944 0.907431 3.217418 20 6 0 0.366397 -1.592620 1.414794 21 1 0 0.573419 -2.603182 1.117549 22 6 0 -0.358257 -1.149079 2.467603 23 1 0 -0.863831 -1.729456 3.217340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334402 0.000000 3 C 2.475590 1.497947 0.000000 4 C 2.873692 2.545366 1.498934 0.000000 5 C 2.545373 2.873695 2.475562 1.333338 0.000000 6 C 1.497949 2.475594 2.911197 2.475564 1.498935 7 H 1.092499 2.136893 3.490883 3.962173 3.511238 8 H 2.136891 1.092500 2.197300 3.511231 3.962177 9 H 3.962297 3.509705 2.195773 1.092912 2.138577 10 H 3.509713 3.962301 3.492737 2.138578 1.092912 11 O 3.567782 2.371420 1.209840 2.371092 3.566768 12 O 2.371420 3.567773 4.118871 3.566761 2.371092 13 C 3.651534 3.651565 4.231858 4.818635 4.818572 14 H 3.153024 3.153084 4.068425 4.869005 4.868938 15 H 4.699811 4.699851 5.284656 5.893668 5.893596 16 C 3.467862 3.896134 4.385628 4.502023 4.137215 17 H 3.782775 4.490021 5.168927 5.203704 4.607810 18 C 3.623105 3.885424 3.903290 3.703923 3.427916 19 H 4.067083 4.478771 4.339945 3.755140 3.253501 20 C 3.896127 3.467862 3.514797 4.137377 4.502080 21 H 4.490003 3.782782 3.735541 4.608045 5.203818 22 C 3.885462 3.623079 3.307334 3.428029 3.703991 23 H 4.478825 4.067034 3.340541 3.253661 3.755293 6 7 8 9 10 6 C 0.000000 7 H 2.197296 0.000000 8 H 3.490886 2.527537 0.000000 9 H 3.492740 5.052079 4.372412 0.000000 10 H 2.195773 4.372420 5.052083 2.534285 0.000000 11 O 4.118898 4.498321 2.603124 2.598321 4.499538 12 O 1.209839 2.603129 4.498312 4.499534 2.598334 13 C 4.231898 3.788361 3.788442 5.597092 5.597007 14 H 4.068405 3.083547 3.083685 5.757665 5.757571 15 H 5.284681 4.709890 4.709988 6.625774 6.625671 16 C 3.514836 3.653695 4.395835 5.297988 4.698777 17 H 3.735507 3.711087 4.985453 6.062344 5.063548 18 C 3.307475 4.158474 4.585174 4.319564 3.862306 19 H 3.340705 4.653381 5.321478 4.253134 3.377401 20 C 4.385766 4.395768 3.653677 4.698972 5.298053 21 H 5.169066 4.985348 3.711048 5.063844 6.062474 22 C 3.903501 4.585188 4.158421 3.862424 4.319655 23 H 4.340207 5.321508 4.653275 3.377573 4.253343 11 12 13 14 15 11 O 0.000000 12 O 5.324784 0.000000 13 C 4.721946 4.721619 0.000000 14 H 4.591156 4.590809 1.103576 0.000000 15 H 5.670274 5.669902 1.106587 1.776276 0.000000 16 C 5.146876 3.728722 1.515091 2.185407 2.179741 17 H 6.033843 3.613551 2.269258 2.673707 2.670954 18 C 4.630619 3.685241 2.345425 3.113246 3.099570 19 H 5.143559 3.523507 3.396825 4.117674 4.098418 20 C 3.729074 5.146698 1.515088 2.185405 2.179740 21 H 3.614001 6.033690 2.269259 2.673709 2.670958 22 C 3.685428 4.630536 2.345423 3.113248 3.099566 23 H 3.523612 5.143584 3.396823 4.117676 4.098415 16 17 18 19 20 16 C 0.000000 17 H 1.073521 0.000000 18 C 1.352871 2.192052 0.000000 19 H 2.186631 2.690396 1.074498 0.000000 20 C 2.363427 3.393388 2.306340 3.318652 0.000000 21 H 3.393390 4.384583 3.358229 4.335881 1.073521 22 C 2.306338 3.358229 1.476221 2.246591 1.352871 23 H 3.318651 4.335882 2.246592 2.636887 2.186631 21 22 23 21 H 0.000000 22 C 2.192050 0.000000 23 H 2.690392 1.074499 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950103 -0.667245 -1.386512 2 6 0 0.950191 0.667157 -1.386488 3 6 0 1.317746 1.455506 -0.166958 4 6 0 1.798895 0.666529 1.013217 5 6 0 1.798754 -0.666809 1.013219 6 6 0 1.317666 -1.455691 -0.167045 7 1 0 0.678892 -1.263781 -2.260666 8 1 0 0.679082 1.263756 -2.260631 9 1 0 2.136100 1.266968 1.861877 10 1 0 2.135861 -1.267317 1.861868 11 8 0 1.237517 2.662319 -0.137327 12 8 0 1.236883 -2.662465 -0.137317 13 6 0 -2.598310 0.000093 -0.841423 14 1 0 -2.099994 0.000023 -1.826086 15 1 0 -3.688498 0.000115 -1.031222 16 6 0 -2.181965 -1.181589 0.010508 17 1 0 -2.341545 -2.192178 -0.314591 18 6 0 -1.625238 -0.737941 1.160939 19 1 0 -1.239134 -1.318241 1.978693 20 6 0 -2.181891 1.181838 0.010378 21 1 0 -2.341404 2.192405 -0.314827 22 6 0 -1.625202 0.738280 1.160862 23 1 0 -1.239062 1.318646 1.978553 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9955053 0.7978109 0.5902711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2532896173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000017 0.007373 -0.000163 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.526565499155E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0001 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 -0.000105831 -0.000964946 -0.000314830 2 6 -0.000080484 0.000967777 -0.000303187 3 6 -0.000027821 -0.000824308 0.000080782 4 6 0.000075967 -0.000402681 -0.000021804 5 6 0.000039850 0.000404636 -0.000042878 6 6 0.000042510 0.000817199 0.000118414 7 1 0.000016448 0.000380755 0.000153272 8 1 0.000018039 -0.000381091 0.000154875 9 1 -0.000035065 0.000008370 0.000065367 10 1 -0.000034292 -0.000008475 0.000066084 11 8 -0.000010419 0.000239447 -0.000079179 12 8 -0.000033277 -0.000236429 -0.000091478 13 6 0.000055188 0.000000898 0.000700040 14 1 0.000015504 0.000000091 -0.000233806 15 1 -0.000119074 -0.000000068 -0.000063594 16 6 0.000105212 0.000329376 -0.000314039 17 1 -0.000178951 -0.000002956 0.000140288 18 6 0.000175259 -0.000801262 0.000035716 19 1 -0.000009183 0.000183605 0.000043863 20 6 0.000105044 -0.000330453 -0.000312284 21 1 -0.000178416 0.000003129 0.000140164 22 6 0.000172338 0.000800729 0.000034218 23 1 -0.000008543 -0.000183340 0.000043995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000967777 RMS 0.000313552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515015 RMS 0.000109123 Search for a local minimum. Step number 28 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 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.15D-05 DEPred=-6.38D-06 R= 4.93D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 3.5744D+00 4.9392D-01 Trust test= 4.93D+00 RLast= 1.65D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00042 0.00079 0.00426 0.00562 0.00685 Eigenvalues --- 0.01119 0.01498 0.01680 0.01866 0.01913 Eigenvalues --- 0.02053 0.02193 0.02318 0.02496 0.02794 Eigenvalues --- 0.03164 0.03211 0.03399 0.03438 0.04633 Eigenvalues --- 0.05124 0.05651 0.06891 0.07037 0.07733 Eigenvalues --- 0.08125 0.08235 0.09850 0.10802 0.13239 Eigenvalues --- 0.13981 0.14449 0.15739 0.15998 0.15999 Eigenvalues --- 0.16610 0.20162 0.22466 0.24999 0.25117 Eigenvalues --- 0.26892 0.28704 0.32176 0.32179 0.32921 Eigenvalues --- 0.34137 0.34319 0.34341 0.34763 0.35121 Eigenvalues --- 0.35257 0.35279 0.35318 0.35435 0.35465 Eigenvalues --- 0.35910 0.39161 0.39770 0.54805 0.75135 Eigenvalues --- 0.77663 0.90396 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.96855915D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90783 -0.80432 -1.24306 1.36838 -0.22882 Iteration 1 RMS(Cart)= 0.01940652 RMS(Int)= 0.00011554 Iteration 2 RMS(Cart)= 0.00014480 RMS(Int)= 0.00007435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52166 -0.00013 -0.00083 0.00005 -0.00070 2.52096 R2 2.83071 0.00028 0.00049 0.00038 0.00090 2.83161 R3 2.06452 0.00010 0.00016 0.00001 0.00017 2.06469 R4 6.55331 0.00011 0.05557 -0.01524 0.04034 6.59365 R5 2.83071 0.00028 0.00050 0.00036 0.00089 2.83160 R6 2.06453 0.00010 0.00016 0.00001 0.00017 2.06469 R7 6.55331 0.00011 0.05555 -0.01520 0.04035 6.59366 R8 2.83257 0.00008 0.00036 -0.00024 0.00009 2.83267 R9 2.28627 -0.00024 -0.00029 -0.00007 -0.00036 2.28591 R10 2.51964 0.00052 0.00046 0.00017 0.00057 2.52021 R11 2.06530 0.00006 0.00000 0.00004 0.00004 2.06534 R12 2.83258 0.00008 0.00035 -0.00022 0.00010 2.83267 R13 2.06530 0.00006 0.00000 0.00004 0.00004 2.06534 R14 2.28627 -0.00024 -0.00029 -0.00007 -0.00035 2.28591 R15 2.08546 0.00022 0.00049 -0.00001 0.00047 2.08593 R16 2.09115 -0.00012 -0.00042 0.00012 -0.00031 2.09084 R17 2.86311 -0.00004 0.00026 -0.00019 0.00007 2.86318 R18 2.86310 -0.00003 0.00026 -0.00019 0.00007 2.86317 R19 2.02866 -0.00008 -0.00009 -0.00002 -0.00011 2.02855 R20 2.55656 0.00005 -0.00022 0.00022 -0.00001 2.55655 R21 2.03051 0.00013 0.00027 0.00014 0.00041 2.03091 R22 2.78965 -0.00038 -0.00050 -0.00034 -0.00087 2.78879 R23 2.02866 -0.00008 -0.00009 -0.00002 -0.00011 2.02855 R24 2.55656 0.00005 -0.00022 0.00022 -0.00001 2.55655 R25 2.03051 0.00013 0.00027 0.00014 0.00041 2.03092 A1 2.12506 0.00011 0.00025 -0.00005 0.00009 2.12515 A2 2.14845 0.00018 0.00161 0.00068 0.00219 2.15064 A3 1.71972 0.00001 -0.00113 0.00038 -0.00074 1.71898 A4 2.00965 -0.00029 -0.00186 -0.00063 -0.00228 2.00737 A5 1.38533 -0.00003 -0.02017 -0.00338 -0.02357 1.36176 A6 1.58794 -0.00006 0.02010 0.00218 0.02218 1.61011 A7 2.12506 0.00011 0.00026 -0.00007 0.00008 2.12514 A8 2.14844 0.00018 0.00161 0.00068 0.00219 2.15064 A9 1.71971 0.00001 -0.00111 0.00035 -0.00074 1.71897 A10 2.00966 -0.00029 -0.00188 -0.00062 -0.00228 2.00738 A11 1.38530 -0.00003 -0.02007 -0.00355 -0.02363 1.36167 A12 1.58792 -0.00006 0.02007 0.00220 0.02217 1.61009 A13 2.02946 -0.00013 -0.00154 0.00014 -0.00136 2.02810 A14 2.12779 -0.00001 0.00066 -0.00042 0.00022 2.12801 A15 2.12592 0.00014 0.00088 0.00027 0.00113 2.12705 A16 2.12507 0.00002 0.00003 0.00003 -0.00001 2.12506 A17 2.00561 0.00004 0.00021 0.00028 0.00052 2.00613 A18 2.15247 -0.00006 -0.00024 -0.00032 -0.00052 2.15195 A19 2.12507 0.00002 0.00001 0.00005 0.00000 2.12507 A20 2.15247 -0.00006 -0.00023 -0.00033 -0.00052 2.15195 A21 2.00561 0.00004 0.00021 0.00028 0.00052 2.00613 A22 2.02947 -0.00013 -0.00154 0.00015 -0.00135 2.02812 A23 2.12779 -0.00001 0.00065 -0.00042 0.00022 2.12801 A24 2.12592 0.00014 0.00087 0.00027 0.00113 2.12705 A25 1.86693 -0.00003 -0.00050 -0.00004 -0.00051 1.86641 A26 1.95797 -0.00003 -0.00043 0.00030 -0.00018 1.95779 A27 1.95797 -0.00003 -0.00043 0.00030 -0.00018 1.95779 A28 1.94678 0.00001 0.00052 -0.00044 0.00004 1.94681 A29 1.94678 0.00001 0.00053 -0.00045 0.00003 1.94681 A30 1.78921 0.00007 0.00036 0.00033 0.00084 1.79006 A31 1.47665 -0.00004 -0.00998 -0.00487 -0.01479 1.46186 A32 1.72327 -0.00004 -0.00696 -0.00299 -0.00981 1.71346 A33 1.49298 0.00012 0.01646 0.00803 0.02447 1.51745 A34 2.12127 0.00014 0.00079 0.00081 0.00173 2.12299 A35 1.91290 -0.00012 -0.00053 -0.00026 -0.00094 1.91196 A36 2.24900 -0.00002 -0.00026 -0.00055 -0.00079 2.24822 A37 2.23692 -0.00018 0.00012 -0.00064 -0.00055 2.23637 A38 1.90487 0.00009 0.00035 0.00010 0.00051 1.90539 A39 2.14135 0.00009 -0.00047 0.00055 0.00005 2.14139 A40 1.47667 -0.00004 -0.01001 -0.00483 -0.01477 1.46190 A41 1.72328 -0.00004 -0.00696 -0.00299 -0.00981 1.71347 A42 1.49296 0.00012 0.01647 0.00801 0.02446 1.51742 A43 2.12127 0.00014 0.00078 0.00083 0.00173 2.12300 A44 1.91290 -0.00012 -0.00053 -0.00027 -0.00094 1.91196 A45 2.24900 -0.00002 -0.00026 -0.00056 -0.00079 2.24821 A46 1.90487 0.00009 0.00035 0.00010 0.00052 1.90539 A47 2.14135 0.00009 -0.00047 0.00055 0.00005 2.14139 A48 2.23692 -0.00018 0.00013 -0.00065 -0.00055 2.23636 D1 -0.00009 0.00000 0.00019 -0.00032 -0.00013 -0.00023 D2 -3.13361 0.00004 0.00055 0.00058 0.00112 -3.13249 D3 -1.44408 0.00002 0.02449 0.00365 0.02815 -1.41593 D4 3.13349 -0.00004 -0.00029 -0.00102 -0.00131 3.13218 D5 -0.00003 0.00000 0.00007 -0.00012 -0.00005 -0.00008 D6 1.68950 -0.00002 0.02401 0.00296 0.02698 1.71648 D7 1.44393 -0.00002 -0.02425 -0.00408 -0.02834 1.41560 D8 -1.68958 0.00002 -0.02389 -0.00318 -0.02708 -1.71666 D9 -0.00006 0.00000 0.00006 -0.00011 -0.00006 -0.00011 D10 -0.08934 0.00001 -0.01657 0.00206 -0.01453 -0.10387 D11 3.05789 0.00001 -0.01522 0.00031 -0.01491 3.04298 D12 3.05967 0.00005 -0.01615 0.00269 -0.01346 3.04620 D13 -0.07628 0.00005 -0.01479 0.00095 -0.01385 -0.09013 D14 -1.72158 0.00003 -0.00295 0.00366 0.00072 -1.72086 D15 1.42566 0.00003 -0.00160 0.00191 0.00034 1.42599 D16 0.67935 -0.00003 0.00063 0.00058 0.00133 0.68068 D17 2.79357 0.00011 0.00093 0.00086 0.00170 2.79527 D18 -1.24406 0.00010 0.00278 0.00131 0.00394 -1.24012 D19 2.78923 0.00008 -0.00037 0.00027 0.00023 2.78945 D20 -1.37974 0.00022 -0.00007 0.00054 0.00060 -1.37914 D21 0.86582 0.00021 0.00179 0.00100 0.00284 0.86865 D22 -1.47960 -0.00020 -0.00471 -0.00058 -0.00522 -1.48482 D23 0.63462 -0.00007 -0.00441 -0.00030 -0.00485 0.62977 D24 2.88018 -0.00007 -0.00255 0.00015 -0.00261 2.87756 D25 0.08956 -0.00002 0.01606 -0.00120 0.01487 0.10443 D26 -3.05830 0.00000 0.01645 -0.00231 0.01415 -3.04416 D27 -3.05951 -0.00005 0.01575 -0.00202 0.01373 -3.04577 D28 0.07581 -0.00004 0.01613 -0.00314 0.01301 0.08882 D29 1.72177 -0.00004 0.00253 -0.00293 -0.00042 1.72135 D30 -1.42609 -0.00002 0.00292 -0.00404 -0.00115 -1.42724 D31 -0.67918 0.00003 -0.00080 -0.00025 -0.00116 -0.68035 D32 -2.79341 -0.00010 -0.00108 -0.00054 -0.00154 -2.79496 D33 1.24423 -0.00010 -0.00294 -0.00099 -0.00377 1.24045 D34 -2.78906 -0.00008 0.00018 0.00009 -0.00005 -2.78911 D35 1.37990 -0.00022 -0.00011 -0.00020 -0.00043 1.37947 D36 -0.86565 -0.00021 -0.00196 -0.00065 -0.00266 -0.86831 D37 1.47975 0.00020 0.00454 0.00091 0.00539 1.48514 D38 -0.63448 0.00007 0.00425 0.00062 0.00501 -0.62947 D39 -2.88002 0.00007 0.00239 0.00017 0.00278 -2.87724 D40 -0.08961 0.00002 -0.01587 0.00090 -0.01498 -0.10459 D41 3.06031 0.00001 -0.01535 0.00120 -0.01415 3.04615 D42 3.05824 0.00001 -0.01626 0.00201 -0.01425 3.04400 D43 -0.07502 0.00000 -0.01573 0.00231 -0.01342 -0.08844 D44 0.00019 -0.00001 -0.00054 0.00089 0.00035 0.00054 D45 -3.13259 -0.00001 0.00066 0.00018 0.00084 -3.13175 D46 3.13275 0.00000 -0.00111 0.00056 -0.00054 3.13220 D47 -0.00003 0.00000 0.00009 -0.00015 -0.00006 -0.00009 D48 0.08929 -0.00001 0.01675 -0.00234 0.01441 0.10370 D49 -3.05794 -0.00001 0.01539 -0.00060 0.01480 -3.04314 D50 -3.06042 -0.00001 0.01564 -0.00169 0.01396 -3.04646 D51 0.07554 -0.00001 0.01429 0.00005 0.01434 0.08988 D52 0.65382 -0.00004 -0.01456 -0.00476 -0.01935 0.63447 D53 -1.03833 0.00004 -0.00055 0.00172 0.00122 -1.03711 D54 2.10783 0.00009 -0.00056 0.00207 0.00154 2.10937 D55 2.74796 -0.00009 -0.01513 -0.00492 -0.02010 2.72786 D56 1.05582 -0.00001 -0.00111 0.00156 0.00046 1.05628 D57 -2.08121 0.00004 -0.00113 0.00191 0.00079 -2.08043 D58 -1.45006 -0.00003 -0.01405 -0.00546 -0.01955 -1.46961 D59 3.14099 0.00005 -0.00004 0.00102 0.00101 -3.14119 D60 0.00396 0.00010 -0.00005 0.00137 0.00133 0.00529 D61 -0.65384 0.00004 0.01458 0.00471 0.01932 -0.63451 D62 1.03832 -0.00004 0.00056 -0.00174 -0.00123 1.03710 D63 -2.10784 -0.00009 0.00058 -0.00211 -0.00156 -2.10940 D64 -2.74798 0.00009 0.01515 0.00487 0.02008 -2.72790 D65 -1.05582 0.00001 0.00112 -0.00158 -0.00047 -1.05629 D66 2.08120 -0.00004 0.00115 -0.00195 -0.00080 2.08040 D67 1.45004 0.00003 0.01408 0.00542 0.01953 1.46956 D68 -3.14099 -0.00005 0.00005 -0.00104 -0.00102 3.14118 D69 -0.00397 -0.00010 0.00008 -0.00141 -0.00135 -0.00532 D70 -1.71184 -0.00003 -0.00389 -0.00269 -0.00660 -1.71844 D71 1.43997 -0.00005 -0.00443 -0.00308 -0.00755 1.43241 D72 3.12876 -0.00004 0.00055 -0.00047 0.00009 3.12885 D73 -0.00262 -0.00006 0.00001 -0.00086 -0.00087 -0.00348 D74 -0.00783 0.00002 0.00053 -0.00010 0.00043 -0.00740 D75 -3.13921 -0.00001 -0.00001 -0.00049 -0.00052 -3.13973 D76 -0.00001 0.00000 0.00004 -0.00007 -0.00003 -0.00004 D77 3.13206 0.00002 0.00049 0.00039 0.00090 3.13296 D78 -3.13206 -0.00002 -0.00047 -0.00042 -0.00091 -3.13298 D79 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 D80 -1.43996 0.00005 0.00438 0.00314 0.00758 -1.43238 D81 1.71182 0.00003 0.00391 0.00265 0.00658 1.71840 D82 0.00264 0.00006 -0.00007 0.00097 0.00091 0.00354 D83 -3.12877 0.00004 -0.00055 0.00047 -0.00009 -3.12885 D84 3.13922 0.00001 -0.00004 0.00057 0.00056 3.13978 D85 0.00782 -0.00002 -0.00051 0.00007 -0.00044 0.00738 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.073113 0.001800 NO RMS Displacement 0.019456 0.001200 NO Predicted change in Energy=-7.377637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528840 0.255994 -0.463561 2 6 0 -2.528849 -1.078039 -0.463462 3 6 0 -3.054296 -1.866692 0.697223 4 6 0 -3.704492 -1.077675 1.793420 5 6 0 -3.704329 0.255964 1.793423 6 6 0 -3.054536 1.044844 0.696883 7 1 0 -2.144058 0.854548 -1.292672 8 1 0 -2.144141 -1.676722 -1.292514 9 1 0 -4.162815 -1.677631 2.583667 10 1 0 -4.162580 0.856025 2.583633 11 8 0 -2.965810 -3.072194 0.744010 12 8 0 -2.964967 2.250253 0.744046 13 6 0 0.885132 -0.410792 0.641360 14 1 0 0.525019 -0.410761 -0.402073 15 1 0 1.990810 -0.410695 0.600757 16 6 0 0.357175 0.771262 1.428524 17 1 0 0.557771 1.782291 1.128681 18 6 0 -0.348909 0.326881 2.493521 19 1 0 -0.842223 0.907286 3.251664 20 6 0 0.357377 -1.593023 1.428387 21 1 0 0.558130 -2.603988 1.128428 22 6 0 -0.348757 -1.148882 2.493452 23 1 0 -0.841968 -1.729460 3.251531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334033 0.000000 3 C 2.475746 1.498418 0.000000 4 C 2.873116 2.544730 1.498982 0.000000 5 C 2.544750 2.873125 2.475856 1.333640 0.000000 6 C 1.498423 2.475758 2.911535 2.475868 1.498987 7 H 1.092587 2.137883 3.491899 3.961363 3.509519 8 H 2.137884 1.092588 2.196253 3.509493 3.961372 9 H 3.961614 3.509181 2.196185 1.092931 2.138571 10 H 3.509208 3.961624 3.492853 2.138569 1.092931 11 O 3.567353 2.371830 1.209651 2.371711 3.566976 12 O 2.371833 3.567324 4.118179 3.566957 2.371715 13 C 3.649748 3.649811 4.200221 4.778767 4.778594 14 H 3.126403 3.126522 4.017422 4.811831 4.811664 15 H 4.690894 4.690974 5.251888 5.856942 5.856748 16 C 3.489208 3.915184 4.373983 4.477594 4.110292 17 H 3.793677 4.499293 5.152500 5.175729 4.575703 18 C 3.674433 3.933152 3.918872 3.704437 3.428412 19 H 4.131798 4.537443 4.371886 3.776126 3.277551 20 C 3.915173 3.489212 3.499858 4.110670 4.477663 21 H 4.499257 3.793689 3.712029 4.576219 5.175915 22 C 3.933239 3.674393 3.325903 3.428713 3.704524 23 H 4.537562 4.131717 3.381968 3.277949 3.776387 6 7 8 9 10 6 C 0.000000 7 H 2.196249 0.000000 8 H 3.491911 2.531270 0.000000 9 H 3.492865 5.051070 4.370335 0.000000 10 H 2.196187 4.370374 5.051081 2.533656 0.000000 11 O 4.118263 4.499184 2.601906 2.600378 4.499708 12 O 1.209652 2.601942 4.499162 4.499702 2.600429 13 C 4.200350 3.810191 3.810373 5.555106 5.554875 14 H 4.017425 3.085149 3.085442 5.700473 5.700243 15 H 5.251986 4.720493 4.720712 6.588184 6.587912 16 C 3.499988 3.697027 4.433199 5.268941 4.665795 17 H 3.712013 3.744802 5.012712 6.030919 5.025591 18 C 3.326228 4.223298 4.644496 4.309533 3.851259 19 H 3.382330 4.727425 5.387174 4.260792 3.387279 20 C 4.374310 4.433051 3.697012 4.666259 5.269007 21 H 5.152820 5.012486 3.744736 5.026249 6.031120 22 C 3.919354 4.644521 4.223217 3.851591 4.309643 23 H 4.372464 5.387236 4.727238 3.387736 4.261136 11 12 13 14 15 11 O 0.000000 12 O 5.322447 0.000000 13 C 4.682238 4.681342 0.000000 14 H 4.536807 4.535922 1.103827 0.000000 15 H 5.627805 5.626802 1.106424 1.776011 0.000000 16 C 5.126689 3.700345 1.515129 2.185506 2.179675 17 H 6.010793 3.574440 2.270299 2.674651 2.672357 18 C 4.632782 3.688330 2.344679 3.113251 3.098525 19 H 5.160834 3.549331 3.396288 4.117814 4.097616 20 C 3.701336 5.126116 1.515126 2.185504 2.179673 21 H 3.575632 6.010292 2.270303 2.674654 2.672367 22 C 3.688990 4.632396 2.344675 3.113257 3.098514 23 H 3.549831 5.160689 3.396285 4.117820 4.097606 16 17 18 19 20 16 C 0.000000 17 H 1.073464 0.000000 18 C 1.352866 2.191593 0.000000 19 H 2.186526 2.689364 1.074714 0.000000 20 C 2.364285 3.394514 2.306379 3.318874 0.000000 21 H 3.394518 4.386280 3.358004 4.335685 1.073465 22 C 2.306374 3.358001 1.475763 2.246379 1.352868 23 H 3.318871 4.335684 2.246380 2.636746 2.186526 21 22 23 21 H 0.000000 22 C 2.191590 0.000000 23 H 2.689356 1.074714 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993646 -0.667184 -1.388003 2 6 0 0.993944 0.666849 -1.387934 3 6 0 1.315575 1.455456 -0.155087 4 6 0 1.770707 0.666362 1.035347 5 6 0 1.770241 -0.667277 1.035352 6 6 0 1.315202 -1.456079 -0.155316 7 1 0 0.754584 -1.265703 -2.270257 8 1 0 0.755219 1.265567 -2.270145 9 1 0 2.088827 1.266264 1.891744 10 1 0 2.088020 -1.267391 1.891728 11 8 0 1.220725 2.660981 -0.123977 12 8 0 1.218667 -2.661465 -0.123964 13 6 0 -2.557915 0.000428 -0.876767 14 1 0 -2.026420 0.000254 -1.844210 15 1 0 -3.640776 0.000575 -1.103893 16 6 0 -2.171053 -1.181694 -0.011585 17 1 0 -2.318247 -2.192698 -0.341027 18 6 0 -1.655276 -0.737405 1.157530 19 1 0 -1.297508 -1.317874 1.988233 20 6 0 -2.170686 1.182590 -0.011808 21 1 0 -2.317551 2.193582 -0.341436 22 6 0 -1.655076 0.738357 1.157403 23 1 0 -1.297132 1.318872 1.987999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9915413 0.8000856 0.5931423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2742496707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000001 0.007427 0.000089 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.524328540325E-02 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0001 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 -0.000058768 -0.000371254 -0.000201860 2 6 0.000009043 0.000379401 -0.000169181 3 6 -0.000146384 -0.000370102 0.000072885 4 6 0.000097017 -0.000121409 0.000007591 5 6 -0.000003936 0.000128473 -0.000049671 6 6 0.000048830 0.000352539 0.000175534 7 1 0.000029294 0.000176267 0.000060694 8 1 0.000034337 -0.000176638 0.000063828 9 1 0.000008034 -0.000001254 0.000034965 10 1 0.000010246 0.000001253 0.000036465 11 8 -0.000013212 0.000134402 -0.000069792 12 8 -0.000077380 -0.000130898 -0.000103321 13 6 0.000043281 0.000000205 0.000328105 14 1 0.000024526 0.000000289 -0.000139293 15 1 -0.000043272 -0.000000081 -0.000036437 16 6 0.000103660 0.000107486 -0.000203767 17 1 -0.000111645 -0.000039336 0.000042356 18 6 0.000002640 -0.000463668 0.000163400 19 1 0.000026908 0.000125033 -0.000006642 20 6 0.000104212 -0.000108892 -0.000200765 21 1 -0.000110167 0.000040507 0.000042594 22 6 -0.000005618 0.000462249 0.000158035 23 1 0.000028354 -0.000124573 -0.000005723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463668 RMS 0.000154867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241254 RMS 0.000057507 Search for a local minimum. Step number 29 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 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.24D-05 DEPred=-7.38D-06 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.5744D+00 3.8206D-01 Trust test= 3.03D+00 RLast= 1.27D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00042 0.00075 0.00410 0.00560 0.00773 Eigenvalues --- 0.01125 0.01270 0.01684 0.01869 0.01933 Eigenvalues --- 0.02053 0.02196 0.02309 0.02505 0.02791 Eigenvalues --- 0.03148 0.03200 0.03362 0.03424 0.04537 Eigenvalues --- 0.05076 0.05658 0.06898 0.07023 0.07767 Eigenvalues --- 0.07969 0.08154 0.08262 0.10630 0.13390 Eigenvalues --- 0.13873 0.14771 0.15733 0.15999 0.15999 Eigenvalues --- 0.16653 0.17502 0.22452 0.24977 0.24999 Eigenvalues --- 0.26878 0.28686 0.31990 0.32169 0.32949 Eigenvalues --- 0.34127 0.34280 0.34345 0.34748 0.35121 Eigenvalues --- 0.35236 0.35257 0.35315 0.35435 0.35465 Eigenvalues --- 0.35920 0.37024 0.39188 0.52246 0.73558 Eigenvalues --- 0.77907 0.89322 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.87371966D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80313 -0.51421 -0.90154 1.08306 -0.47044 Iteration 1 RMS(Cart)= 0.02308057 RMS(Int)= 0.00019746 Iteration 2 RMS(Cart)= 0.00019915 RMS(Int)= 0.00014322 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52096 -0.00004 -0.00055 0.00005 -0.00048 2.52047 R2 2.83161 0.00015 0.00075 0.00018 0.00094 2.83255 R3 2.06469 0.00006 0.00009 0.00004 0.00013 2.06482 R4 6.59365 0.00006 0.01551 -0.00316 0.01235 6.60600 R5 2.83160 0.00015 0.00075 0.00019 0.00096 2.83256 R6 2.06469 0.00006 0.00009 0.00004 0.00013 2.06482 R7 6.59366 0.00006 0.01549 -0.00318 0.01231 6.60596 R8 2.83267 0.00001 -0.00002 -0.00010 -0.00014 2.83253 R9 2.28591 -0.00014 -0.00027 -0.00004 -0.00031 2.28560 R10 2.52021 0.00018 0.00048 -0.00005 0.00039 2.52060 R11 2.06534 0.00002 0.00006 -0.00003 0.00002 2.06537 R12 2.83267 0.00001 -0.00002 -0.00012 -0.00016 2.83252 R13 2.06534 0.00002 0.00006 -0.00003 0.00002 2.06537 R14 2.28591 -0.00014 -0.00026 -0.00005 -0.00031 2.28560 R15 2.08593 0.00012 0.00017 0.00026 0.00043 2.08636 R16 2.09084 -0.00004 -0.00003 -0.00011 -0.00015 2.09069 R17 2.86318 -0.00004 0.00003 -0.00019 -0.00023 2.86295 R18 2.86317 -0.00004 0.00003 -0.00019 -0.00022 2.86295 R19 2.02855 -0.00007 -0.00006 -0.00013 -0.00018 2.02837 R20 2.55655 0.00014 -0.00009 0.00035 0.00029 2.55684 R21 2.03091 0.00005 0.00033 -0.00002 0.00031 2.03123 R22 2.78879 -0.00024 -0.00058 -0.00040 -0.00087 2.78791 R23 2.02855 -0.00007 -0.00006 -0.00013 -0.00018 2.02837 R24 2.55655 0.00014 -0.00009 0.00035 0.00029 2.55684 R25 2.03092 0.00005 0.00033 -0.00002 0.00031 2.03123 A1 2.12515 0.00003 -0.00001 -0.00003 -0.00009 2.12506 A2 2.15064 0.00008 0.00189 0.00005 0.00188 2.15251 A3 1.71898 0.00000 -0.00025 0.00000 -0.00031 1.71867 A4 2.00737 -0.00011 -0.00189 -0.00002 -0.00180 2.00557 A5 1.36176 -0.00001 -0.01776 -0.00341 -0.02114 1.34062 A6 1.61011 -0.00002 0.01590 0.00334 0.01921 1.62932 A7 2.12514 0.00003 0.00000 -0.00002 -0.00007 2.12507 A8 2.15064 0.00008 0.00189 0.00005 0.00188 2.15251 A9 1.71897 0.00000 -0.00023 0.00002 -0.00027 1.71870 A10 2.00738 -0.00011 -0.00189 -0.00003 -0.00182 2.00556 A11 1.36167 0.00000 -0.01771 -0.00331 -0.02098 1.34069 A12 1.61009 -0.00002 0.01589 0.00333 0.01918 1.62927 A13 2.02810 -0.00004 -0.00108 0.00021 -0.00084 2.02726 A14 2.12801 -0.00004 0.00009 -0.00034 -0.00026 2.12776 A15 2.12705 0.00008 0.00099 0.00013 0.00110 2.12815 A16 2.12506 0.00001 -0.00005 0.00007 -0.00001 2.12505 A17 2.00613 0.00001 0.00053 -0.00009 0.00045 2.00659 A18 2.15195 -0.00002 -0.00048 0.00002 -0.00045 2.15151 A19 2.12507 0.00001 -0.00005 0.00006 -0.00003 2.12504 A20 2.15195 -0.00002 -0.00048 0.00002 -0.00044 2.15151 A21 2.00613 0.00001 0.00053 -0.00009 0.00046 2.00659 A22 2.02812 -0.00004 -0.00108 0.00020 -0.00085 2.02726 A23 2.12801 -0.00004 0.00009 -0.00034 -0.00026 2.12775 A24 2.12705 0.00008 0.00098 0.00013 0.00111 2.12815 A25 1.86641 -0.00003 -0.00034 -0.00018 -0.00059 1.86583 A26 1.95779 0.00000 0.00015 0.00010 0.00037 1.95816 A27 1.95779 0.00000 0.00015 0.00010 0.00037 1.95816 A28 1.94681 0.00002 -0.00021 0.00012 0.00002 1.94683 A29 1.94681 0.00002 -0.00021 0.00012 0.00002 1.94683 A30 1.79006 -0.00001 0.00050 -0.00024 -0.00014 1.78992 A31 1.46186 -0.00002 -0.01784 -0.00333 -0.02116 1.44070 A32 1.71346 -0.00004 -0.01077 -0.00218 -0.01294 1.70052 A33 1.51745 0.00009 0.02859 0.00538 0.03389 1.55135 A34 2.12299 0.00004 0.00127 0.00000 0.00077 2.12376 A35 1.91196 -0.00001 -0.00058 0.00023 0.00004 1.91201 A36 2.24822 -0.00003 -0.00069 -0.00024 -0.00081 2.24741 A37 2.23637 -0.00013 -0.00015 -0.00071 -0.00076 2.23561 A38 1.90539 0.00001 0.00033 -0.00011 0.00002 1.90541 A39 2.14139 0.00011 -0.00017 0.00082 0.00075 2.14214 A40 1.46190 -0.00002 -0.01785 -0.00336 -0.02119 1.44071 A41 1.71347 -0.00004 -0.01077 -0.00218 -0.01294 1.70053 A42 1.51742 0.00009 0.02859 0.00539 0.03391 1.55133 A43 2.12300 0.00004 0.00126 -0.00001 0.00075 2.12375 A44 1.91196 -0.00001 -0.00058 0.00024 0.00005 1.91201 A45 2.24821 -0.00003 -0.00069 -0.00023 -0.00080 2.24741 A46 1.90539 0.00001 0.00032 -0.00012 0.00001 1.90541 A47 2.14139 0.00011 -0.00017 0.00082 0.00075 2.14214 A48 2.23636 -0.00012 -0.00015 -0.00071 -0.00076 2.23561 D1 -0.00023 0.00001 0.00010 0.00020 0.00029 0.00006 D2 -3.13249 0.00003 0.00140 -0.00001 0.00140 -3.13108 D3 -1.41593 0.00002 0.02108 0.00408 0.02515 -1.39078 D4 3.13218 -0.00001 -0.00128 0.00027 -0.00101 3.13117 D5 -0.00008 0.00000 0.00003 0.00007 0.00010 0.00002 D6 1.71648 -0.00001 0.01971 0.00416 0.02385 1.74033 D7 1.41560 -0.00001 -0.02096 -0.00382 -0.02478 1.39082 D8 -1.71666 0.00001 -0.01965 -0.00403 -0.02366 -1.74033 D9 -0.00011 0.00000 0.00002 0.00006 0.00009 -0.00002 D10 -0.10387 0.00002 -0.01237 0.00242 -0.00996 -0.11383 D11 3.04298 0.00003 -0.01178 0.00299 -0.00880 3.03418 D12 3.04620 0.00004 -0.01111 0.00234 -0.00878 3.03742 D13 -0.09013 0.00005 -0.01052 0.00292 -0.00762 -0.09775 D14 -1.72086 0.00004 -0.00125 0.00449 0.00329 -1.71756 D15 1.42599 0.00005 -0.00066 0.00507 0.00446 1.43045 D16 0.68068 0.00001 0.00191 0.00037 0.00182 0.68249 D17 2.79527 0.00005 0.00117 0.00012 0.00148 2.79676 D18 -1.24012 0.00003 0.00402 0.00054 0.00481 -1.23531 D19 2.78945 0.00003 0.00111 0.00018 0.00092 2.79038 D20 -1.37914 0.00008 0.00037 -0.00007 0.00059 -1.37855 D21 0.86865 0.00006 0.00322 0.00035 0.00392 0.87257 D22 -1.48482 -0.00007 -0.00328 -0.00038 -0.00416 -1.48898 D23 0.62977 -0.00003 -0.00401 -0.00062 -0.00449 0.62528 D24 2.87756 -0.00005 -0.00116 -0.00020 -0.00117 2.87640 D25 0.10443 -0.00005 0.01211 -0.00292 0.00920 0.11364 D26 -3.04416 -0.00001 0.01239 -0.00187 0.01054 -3.03362 D27 -3.04577 -0.00006 0.01092 -0.00273 0.00820 -3.03758 D28 0.08882 -0.00002 0.01120 -0.00168 0.00953 0.09835 D29 1.72135 -0.00006 0.00104 -0.00491 -0.00392 1.71744 D30 -1.42724 -0.00002 0.00132 -0.00386 -0.00258 -1.42982 D31 -0.68035 -0.00001 -0.00198 -0.00056 -0.00207 -0.68242 D32 -2.79496 -0.00005 -0.00123 -0.00030 -0.00172 -2.79668 D33 1.24045 -0.00003 -0.00408 -0.00073 -0.00506 1.23539 D34 -2.78911 -0.00004 -0.00119 -0.00038 -0.00120 -2.79031 D35 1.37947 -0.00008 -0.00044 -0.00012 -0.00085 1.37861 D36 -0.86831 -0.00006 -0.00329 -0.00055 -0.00419 -0.87250 D37 1.48514 0.00007 0.00321 0.00018 0.00390 1.48905 D38 -0.62947 0.00003 0.00395 0.00044 0.00425 -0.62521 D39 -2.87724 0.00005 0.00110 0.00001 0.00091 -2.87633 D40 -0.10459 0.00005 -0.01202 0.00307 -0.00896 -0.11355 D41 3.04615 0.00004 -0.01153 0.00285 -0.00869 3.03747 D42 3.04400 0.00001 -0.01230 0.00202 -0.01029 3.03371 D43 -0.08844 0.00000 -0.01181 0.00180 -0.01001 -0.09846 D44 0.00054 -0.00002 -0.00027 -0.00050 -0.00077 -0.00023 D45 -3.13175 -0.00001 0.00056 -0.00016 0.00042 -3.13133 D46 3.13220 -0.00001 -0.00079 -0.00026 -0.00106 3.13114 D47 -0.00009 0.00000 0.00004 0.00008 0.00013 0.00004 D48 0.10370 -0.00002 0.01245 -0.00225 0.01021 0.11392 D49 -3.04314 -0.00003 0.01186 -0.00283 0.00904 -3.03410 D50 -3.04646 -0.00003 0.01168 -0.00257 0.00911 -3.03735 D51 0.08988 -0.00004 0.01109 -0.00315 0.00794 0.09782 D52 0.63447 -0.00003 -0.02206 -0.00411 -0.02619 0.60828 D53 -1.03711 0.00003 0.00152 0.00048 0.00196 -1.03515 D54 2.10937 0.00006 0.00204 0.00040 0.00238 2.11175 D55 2.72786 -0.00006 -0.02255 -0.00418 -0.02668 2.70118 D56 1.05628 0.00001 0.00103 0.00041 0.00147 1.05775 D57 -2.08043 0.00003 0.00156 0.00032 0.00189 -2.07853 D58 -1.46961 -0.00003 -0.02261 -0.00413 -0.02673 -1.49634 D59 -3.14119 0.00003 0.00097 0.00046 0.00142 -3.13977 D60 0.00529 0.00006 0.00149 0.00038 0.00184 0.00713 D61 -0.63451 0.00003 0.02207 0.00413 0.02623 -0.60829 D62 1.03710 -0.00003 -0.00151 -0.00047 -0.00194 1.03515 D63 -2.10940 -0.00006 -0.00203 -0.00037 -0.00235 -2.11174 D64 -2.72790 0.00006 0.02255 0.00421 0.02671 -2.70119 D65 -1.05629 -0.00001 -0.00103 -0.00039 -0.00146 -1.05775 D66 2.08040 -0.00003 -0.00155 -0.00029 -0.00186 2.07854 D67 1.46956 0.00003 0.02262 0.00415 0.02677 1.49633 D68 3.14118 -0.00003 -0.00097 -0.00045 -0.00140 3.13977 D69 -0.00532 -0.00006 -0.00148 -0.00035 -0.00181 -0.00712 D70 -1.71844 -0.00001 -0.00858 -0.00171 -0.01035 -1.72880 D71 1.43241 -0.00003 -0.00949 -0.00188 -0.01146 1.42096 D72 3.12885 -0.00003 -0.00009 -0.00010 -0.00015 3.12870 D73 -0.00348 -0.00004 -0.00100 -0.00027 -0.00125 -0.00474 D74 -0.00740 0.00000 0.00048 -0.00019 0.00030 -0.00710 D75 -3.13973 -0.00001 -0.00043 -0.00037 -0.00080 -3.14053 D76 -0.00004 0.00000 0.00002 0.00004 0.00006 0.00002 D77 3.13296 0.00001 0.00084 0.00013 0.00100 3.13395 D78 -3.13298 -0.00001 -0.00083 -0.00012 -0.00096 -3.13394 D79 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 D80 -1.43238 0.00002 0.00947 0.00184 0.01140 -1.42099 D81 1.71840 0.00001 0.00859 0.00173 0.01039 1.72879 D82 0.00354 0.00004 0.00097 0.00021 0.00116 0.00471 D83 -3.12885 0.00003 0.00009 0.00010 0.00015 -3.12870 D84 3.13978 0.00001 0.00041 0.00032 0.00073 3.14051 D85 0.00738 0.00000 -0.00047 0.00020 -0.00028 0.00710 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.111679 0.001800 NO RMS Displacement 0.023082 0.001200 NO Predicted change in Energy=-8.914839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.530233 0.255978 -0.484759 2 6 0 -2.530239 -1.077798 -0.484746 3 6 0 -3.039596 -1.866710 0.683567 4 6 0 -3.685136 -1.077803 1.782490 5 6 0 -3.685212 0.256041 1.782427 6 6 0 -3.039509 1.044903 0.683574 7 1 0 -2.156676 0.856338 -1.317777 8 1 0 -2.156669 -1.678177 -1.317744 9 1 0 -4.139822 -1.677401 2.575125 10 1 0 -4.139936 0.855665 2.575021 11 8 0 -2.940737 -3.071109 0.733657 12 8 0 -2.941150 2.249355 0.733381 13 6 0 0.849905 -0.410925 0.642760 14 1 0 0.465921 -0.410899 -0.392369 15 1 0 1.954247 -0.410918 0.576212 16 6 0 0.340692 0.771037 1.442086 17 1 0 0.532696 1.782251 1.137618 18 6 0 -0.338277 0.326669 2.524770 19 1 0 -0.812776 0.907903 3.294434 20 6 0 0.340701 -1.592934 1.442024 21 1 0 0.532719 -2.604129 1.137503 22 6 0 -0.338284 -1.148631 2.524723 23 1 0 -0.812785 -1.729911 3.294352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333777 0.000000 3 C 2.475932 1.498926 0.000000 4 C 2.872838 2.544435 1.498909 0.000000 5 C 2.544428 2.872832 2.475962 1.333845 0.000000 6 C 1.498922 2.475922 2.911612 2.475951 1.498904 7 H 1.092655 2.138778 3.492837 3.960903 3.508282 8 H 2.138778 1.092655 2.195529 3.508292 3.960897 9 H 3.961266 3.509002 2.196435 1.092944 2.138514 10 H 3.508992 3.961260 3.492803 2.138515 1.092944 11 O 3.566869 2.371982 1.209487 2.372224 3.567084 12 O 2.371976 3.566879 4.117543 3.567089 2.372219 13 C 3.625105 3.625101 4.153215 4.723379 4.723449 14 H 3.070863 3.070873 3.945336 4.733503 4.733545 15 H 4.656283 4.656284 5.202819 5.805385 5.805453 16 C 3.495744 3.920857 4.354240 4.443127 4.072954 17 H 3.787235 4.493720 5.126632 5.136719 4.531649 18 C 3.723833 3.979248 3.936759 3.704726 3.428999 19 H 4.202019 4.601618 4.412916 3.805188 3.310887 20 C 3.920870 3.495726 3.475143 4.072916 4.443259 21 H 4.493731 3.787227 3.675769 4.531664 5.136871 22 C 3.979265 3.723787 3.347026 3.428899 3.704866 23 H 4.601637 4.201961 3.434181 3.310796 3.805359 6 7 8 9 10 6 C 0.000000 7 H 2.195531 0.000000 8 H 3.492828 2.534515 0.000000 9 H 3.492792 5.050484 4.368904 0.000000 10 H 2.196434 4.368890 5.050477 2.533066 0.000000 11 O 4.117501 4.499774 2.600628 2.602159 4.499805 12 O 1.209487 2.600604 4.499781 4.499806 2.602133 13 C 4.153148 3.806467 3.806440 5.498670 5.498763 14 H 3.945257 3.056188 3.056190 5.623426 5.623478 15 H 5.202744 4.700300 4.700282 6.537378 6.537472 16 C 3.475068 3.723032 4.455572 5.230070 4.622416 17 H 3.675662 3.757527 5.023550 5.988994 4.975759 18 C 3.347016 4.283958 4.700093 4.297741 3.838616 19 H 3.434195 4.804291 5.455827 4.274393 3.404449 20 C 4.354221 4.455594 3.722961 4.622352 5.230241 21 H 5.126626 5.023552 3.757450 4.975763 5.989185 22 C 3.936754 4.700134 4.283865 3.838467 4.297940 23 H 4.412941 5.455865 4.804178 3.404294 4.274642 11 12 13 14 15 11 O 0.000000 12 O 5.320463 0.000000 13 C 4.631825 4.632213 0.000000 14 H 4.466539 4.466810 1.104054 0.000000 15 H 5.573354 5.573748 1.106346 1.775743 0.000000 16 C 5.102130 3.668538 1.515010 2.185836 2.179522 17 H 5.981891 3.528342 2.270579 2.674925 2.673195 18 C 4.639589 3.698749 2.344735 3.114553 3.097834 19 H 5.188288 3.590050 3.396350 4.119080 4.096881 20 C 3.668054 5.102538 1.515010 2.185837 2.179524 21 H 3.527897 5.982255 2.270577 2.674926 2.673194 22 C 3.698189 4.640057 2.344737 3.114550 3.097841 23 H 3.589450 5.188744 3.396351 4.119077 4.096889 16 17 18 19 20 16 C 0.000000 17 H 1.073369 0.000000 18 C 1.353021 2.191233 0.000000 19 H 2.186416 2.688240 1.074879 0.000000 20 C 2.363970 3.394318 2.306128 3.319053 0.000000 21 H 3.394317 4.386380 3.357487 4.335559 1.073368 22 C 2.306131 3.357490 1.475301 2.246537 1.353020 23 H 3.319057 4.335562 2.246539 2.637814 2.186416 21 22 23 21 H 0.000000 22 C 2.191232 0.000000 23 H 2.688240 1.074879 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.031707 -0.666743 -1.385528 2 6 0 1.031439 0.667034 -1.385570 3 6 0 1.310298 1.456054 -0.142000 4 6 0 1.736332 0.667284 1.059277 5 6 0 1.736689 -0.666561 1.059285 6 6 0 1.310803 -1.455559 -0.141887 7 1 0 0.822694 -1.267182 -2.274168 8 1 0 0.822165 1.267333 -2.274243 9 1 0 2.032651 1.266978 1.923620 10 1 0 2.033298 -1.266088 1.923645 11 8 0 1.203500 2.660432 -0.111577 12 8 0 1.205040 -2.660031 -0.111548 13 6 0 -2.500878 -0.000539 -0.918191 14 1 0 -1.927912 -0.000488 -1.861931 15 1 0 -3.572663 -0.000776 -1.192559 16 6 0 -2.151921 -1.182393 -0.036883 17 1 0 -2.282621 -2.193648 -0.372146 18 6 0 -1.690240 -0.737882 1.154724 19 1 0 -1.369876 -1.319015 2.000310 20 6 0 -2.152399 1.181577 -0.037044 21 1 0 -2.283514 2.192732 -0.372447 22 6 0 -1.690523 0.737419 1.154618 23 1 0 -1.370388 1.318799 2.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9873555 0.8049804 0.5975958 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.4939522328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000012 0.008314 -0.000233 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.523226470813E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0001 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 0.000016121 0.000036727 -0.000031479 2 6 -0.000011712 -0.000042392 -0.000045032 3 6 -0.000003590 0.000010515 0.000061849 4 6 0.000006462 0.000060916 -0.000004473 5 6 0.000049601 -0.000065914 0.000019839 6 6 -0.000086446 0.000000919 0.000018184 7 1 0.000018921 0.000010164 -0.000009720 8 1 0.000017219 -0.000009935 -0.000010911 9 1 0.000035790 -0.000016024 0.000013207 10 1 0.000034937 0.000016070 0.000012600 11 8 -0.000087550 0.000003457 -0.000072379 12 8 -0.000059726 -0.000004984 -0.000057772 13 6 -0.000032231 0.000000393 0.000151510 14 1 0.000033250 -0.000000200 -0.000028594 15 1 0.000008684 -0.000000052 -0.000009339 16 6 0.000070855 0.000105441 -0.000025646 17 1 -0.000062337 -0.000002944 -0.000019946 18 6 -0.000028499 -0.000143352 0.000082194 19 1 0.000049035 0.000039481 -0.000040562 20 6 0.000070698 -0.000105378 -0.000027093 21 1 -0.000062973 0.000002424 -0.000020132 22 6 -0.000025119 0.000144194 0.000084708 23 1 0.000048609 -0.000039526 -0.000041011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151510 RMS 0.000052456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073875 RMS 0.000025537 Search for a local minimum. Step number 30 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 22 23 24 25 26 27 28 29 30 DE= -1.10D-05 DEPred=-8.91D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 3.5744D+00 3.5753D-01 Trust test= 1.24D+00 RLast= 1.19D-01 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00037 0.00086 0.00385 0.00559 0.00779 Eigenvalues --- 0.00958 0.01131 0.01684 0.01873 0.01939 Eigenvalues --- 0.02054 0.02197 0.02295 0.02504 0.02784 Eigenvalues --- 0.03132 0.03188 0.03366 0.03420 0.04497 Eigenvalues --- 0.04996 0.05671 0.06898 0.06985 0.07706 Eigenvalues --- 0.07811 0.08200 0.08294 0.10475 0.13518 Eigenvalues --- 0.13798 0.14557 0.15763 0.15999 0.15999 Eigenvalues --- 0.16706 0.17136 0.22442 0.24877 0.24999 Eigenvalues --- 0.26837 0.28649 0.31848 0.32161 0.32961 Eigenvalues --- 0.34120 0.34187 0.34347 0.34769 0.35121 Eigenvalues --- 0.35230 0.35257 0.35325 0.35435 0.35465 Eigenvalues --- 0.35902 0.36363 0.39217 0.52104 0.73435 Eigenvalues --- 0.77901 0.88950 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.42991804D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97241 0.60793 -0.81371 0.08242 0.15094 Iteration 1 RMS(Cart)= 0.00688319 RMS(Int)= 0.00005404 Iteration 2 RMS(Cart)= 0.00002330 RMS(Int)= 0.00005273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52047 0.00002 -0.00038 0.00016 -0.00019 2.52028 R2 2.83255 0.00001 0.00053 -0.00008 0.00046 2.83301 R3 2.06482 0.00002 0.00014 -0.00002 0.00013 2.06494 R4 6.60600 0.00006 0.02176 0.00999 0.03175 6.63775 R5 2.83256 0.00000 0.00053 -0.00008 0.00045 2.83301 R6 2.06482 0.00002 0.00014 -0.00002 0.00012 2.06494 R7 6.60596 0.00006 0.02176 0.00998 0.03174 6.63771 R8 2.83253 -0.00001 0.00001 -0.00011 -0.00010 2.83243 R9 2.28560 -0.00001 -0.00020 0.00005 -0.00015 2.28545 R10 2.52060 -0.00004 0.00035 -0.00014 0.00021 2.52081 R11 2.06537 0.00000 0.00006 -0.00003 0.00002 2.06539 R12 2.83252 -0.00001 0.00002 -0.00011 -0.00010 2.83242 R13 2.06537 0.00000 0.00006 -0.00003 0.00002 2.06539 R14 2.28560 -0.00001 -0.00020 0.00005 -0.00015 2.28545 R15 2.08636 0.00002 0.00033 0.00000 0.00033 2.08669 R16 2.09069 0.00001 -0.00017 0.00004 -0.00013 2.09056 R17 2.86295 0.00000 -0.00004 -0.00005 -0.00010 2.86285 R18 2.86295 0.00000 -0.00004 -0.00005 -0.00010 2.86285 R19 2.02837 -0.00001 -0.00011 0.00000 -0.00012 2.02826 R20 2.55684 0.00005 0.00010 0.00010 0.00021 2.55705 R21 2.03123 -0.00003 0.00029 -0.00011 0.00018 2.03141 R22 2.78791 -0.00003 -0.00070 -0.00006 -0.00077 2.78715 R23 2.02837 -0.00001 -0.00011 0.00000 -0.00012 2.02826 R24 2.55684 0.00005 0.00011 0.00010 0.00021 2.55705 R25 2.03123 -0.00003 0.00029 -0.00011 0.00018 2.03141 A1 2.12506 -0.00001 0.00018 -0.00006 0.00016 2.12522 A2 2.15251 0.00000 0.00136 -0.00036 0.00106 2.15358 A3 1.71867 0.00000 -0.00039 -0.00026 -0.00063 1.71804 A4 2.00557 0.00001 -0.00155 0.00043 -0.00122 2.00434 A5 1.34062 0.00000 -0.00404 -0.00247 -0.00652 1.33410 A6 1.62932 0.00001 0.00316 0.00315 0.00628 1.63561 A7 2.12507 -0.00001 0.00017 -0.00005 0.00016 2.12523 A8 2.15251 0.00000 0.00136 -0.00036 0.00106 2.15358 A9 1.71870 0.00000 -0.00040 -0.00025 -0.00062 1.71808 A10 2.00556 0.00001 -0.00154 0.00042 -0.00122 2.00433 A11 1.34069 0.00000 -0.00409 -0.00240 -0.00650 1.33419 A12 1.62927 0.00001 0.00316 0.00314 0.00628 1.63555 A13 2.02726 0.00002 -0.00055 0.00031 -0.00018 2.02708 A14 2.12776 -0.00004 0.00003 -0.00025 -0.00026 2.12750 A15 2.12815 0.00002 0.00052 -0.00005 0.00044 2.12859 A16 2.12505 0.00000 0.00013 0.00002 0.00019 2.12525 A17 2.00659 -0.00002 0.00032 -0.00014 0.00016 2.00675 A18 2.15151 0.00002 -0.00045 0.00012 -0.00035 2.15115 A19 2.12504 0.00000 0.00014 0.00001 0.00019 2.12524 A20 2.15151 0.00002 -0.00046 0.00013 -0.00035 2.15116 A21 2.00659 -0.00002 0.00032 -0.00014 0.00016 2.00675 A22 2.02726 0.00002 -0.00054 0.00030 -0.00019 2.02707 A23 2.12775 -0.00004 0.00002 -0.00025 -0.00025 2.12750 A24 2.12815 0.00002 0.00052 -0.00005 0.00044 2.12860 A25 1.86583 -0.00001 -0.00039 -0.00007 -0.00042 1.86540 A26 1.95816 -0.00001 -0.00004 0.00014 0.00005 1.95821 A27 1.95816 -0.00001 -0.00004 0.00014 0.00005 1.95821 A28 1.94683 0.00000 -0.00003 -0.00006 -0.00013 1.94669 A29 1.94683 0.00000 -0.00004 -0.00006 -0.00014 1.94670 A30 1.78992 0.00003 0.00057 -0.00009 0.00063 1.79054 A31 1.44070 -0.00001 0.00017 -0.00114 -0.00095 1.43975 A32 1.70052 -0.00002 -0.00106 -0.00140 -0.00239 1.69814 A33 1.55135 0.00003 0.00117 0.00233 0.00351 1.55486 A34 2.12376 0.00002 0.00124 -0.00012 0.00126 2.12502 A35 1.91201 -0.00003 -0.00061 0.00010 -0.00065 1.91136 A36 2.24741 0.00000 -0.00063 0.00002 -0.00061 2.24679 A37 2.23561 -0.00007 -0.00065 -0.00038 -0.00106 2.23455 A38 1.90541 0.00001 0.00033 -0.00005 0.00033 1.90574 A39 2.14214 0.00006 0.00032 0.00044 0.00073 2.14287 A40 1.44071 -0.00001 0.00018 -0.00116 -0.00096 1.43975 A41 1.70053 -0.00002 -0.00106 -0.00140 -0.00239 1.69814 A42 1.55133 0.00003 0.00117 0.00233 0.00351 1.55484 A43 2.12375 0.00002 0.00124 -0.00012 0.00126 2.12502 A44 1.91201 -0.00003 -0.00062 0.00010 -0.00065 1.91136 A45 2.24741 0.00000 -0.00063 0.00003 -0.00061 2.24680 A46 1.90541 0.00001 0.00033 -0.00005 0.00033 1.90574 A47 2.14214 0.00006 0.00032 0.00044 0.00073 2.14287 A48 2.23561 -0.00007 -0.00065 -0.00038 -0.00106 2.23455 D1 0.00006 0.00000 -0.00009 0.00014 0.00004 0.00011 D2 -3.13108 -0.00002 0.00099 -0.00047 0.00051 -3.13058 D3 -1.39078 0.00000 0.00494 0.00311 0.00806 -1.38272 D4 3.13117 0.00001 -0.00112 0.00066 -0.00045 3.13072 D5 0.00002 0.00000 -0.00003 0.00005 0.00001 0.00004 D6 1.74033 0.00002 0.00392 0.00363 0.00757 1.74789 D7 1.39082 0.00000 -0.00506 -0.00293 -0.00800 1.38282 D8 -1.74033 -0.00002 -0.00398 -0.00354 -0.00754 -1.74787 D9 -0.00002 0.00000 -0.00003 0.00005 0.00001 -0.00001 D10 -0.11383 0.00006 -0.00078 0.00236 0.00158 -0.11225 D11 3.03418 0.00004 -0.00139 0.00294 0.00155 3.03574 D12 3.03742 0.00004 0.00015 0.00188 0.00202 3.03944 D13 -0.09775 0.00002 -0.00045 0.00246 0.00199 -0.09576 D14 -1.71756 0.00005 0.00217 0.00417 0.00636 -1.71121 D15 1.43045 0.00003 0.00157 0.00475 0.00633 1.43678 D16 0.68249 -0.00001 -0.00050 0.00006 -0.00028 0.68221 D17 2.79676 0.00001 0.00121 -0.00004 0.00111 2.79786 D18 -1.23531 0.00002 0.00069 0.00022 0.00083 -1.23449 D19 2.79038 -0.00003 -0.00031 -0.00004 -0.00021 2.79017 D20 -1.37855 0.00000 0.00140 -0.00014 0.00118 -1.37737 D21 0.87257 0.00000 0.00088 0.00013 0.00090 0.87347 D22 -1.48898 -0.00002 -0.00266 -0.00022 -0.00266 -1.49164 D23 0.62528 0.00000 -0.00094 -0.00032 -0.00127 0.62401 D24 2.87640 0.00001 -0.00147 -0.00006 -0.00155 2.87484 D25 0.11364 -0.00005 0.00103 -0.00271 -0.00168 0.11196 D26 -3.03362 -0.00005 0.00082 -0.00218 -0.00136 -3.03498 D27 -3.03758 -0.00004 0.00004 -0.00215 -0.00210 -3.03967 D28 0.09835 -0.00004 -0.00017 -0.00162 -0.00177 0.09658 D29 1.71744 -0.00004 -0.00196 -0.00446 -0.00644 1.71100 D30 -1.42982 -0.00005 -0.00217 -0.00393 -0.00612 -1.43594 D31 -0.68242 0.00001 0.00060 -0.00020 0.00024 -0.68218 D32 -2.79668 -0.00001 -0.00112 -0.00009 -0.00114 -2.79782 D33 1.23539 -0.00002 -0.00059 -0.00036 -0.00086 1.23453 D34 -2.79031 0.00003 0.00042 -0.00011 0.00017 -2.79014 D35 1.37861 0.00000 -0.00130 0.00000 -0.00122 1.37740 D36 -0.87250 0.00000 -0.00077 -0.00027 -0.00094 -0.87344 D37 1.48905 0.00002 0.00276 0.00008 0.00262 1.49167 D38 -0.62521 0.00000 0.00104 0.00019 0.00124 -0.62398 D39 -2.87633 -0.00001 0.00157 -0.00008 0.00152 -2.87481 D40 -0.11355 0.00004 -0.00111 0.00281 0.00170 -0.11185 D41 3.03747 0.00004 -0.00112 0.00272 0.00159 3.03906 D42 3.03371 0.00004 -0.00089 0.00228 0.00138 3.03509 D43 -0.09846 0.00004 -0.00091 0.00218 0.00127 -0.09719 D44 -0.00023 0.00001 0.00025 -0.00035 -0.00009 -0.00032 D45 -3.13133 0.00000 -0.00006 -0.00005 -0.00011 -3.13144 D46 3.13114 0.00001 0.00027 -0.00024 0.00003 3.13117 D47 0.00004 0.00000 -0.00004 0.00006 0.00002 0.00005 D48 0.11392 -0.00006 0.00069 -0.00225 -0.00155 0.11236 D49 -3.03410 -0.00004 0.00130 -0.00283 -0.00153 -3.03563 D50 -3.03735 -0.00005 0.00098 -0.00252 -0.00154 -3.03889 D51 0.09782 -0.00003 0.00158 -0.00310 -0.00152 0.09630 D52 0.60828 -0.00001 -0.00009 -0.00164 -0.00173 0.60655 D53 -1.03515 0.00003 0.00107 0.00069 0.00178 -1.03337 D54 2.11175 0.00003 0.00135 0.00042 0.00179 2.11354 D55 2.70118 -0.00003 -0.00063 -0.00167 -0.00233 2.69885 D56 1.05775 0.00001 0.00052 0.00066 0.00117 1.05893 D57 -2.07853 0.00001 0.00080 0.00039 0.00118 -2.07735 D58 -1.49634 -0.00001 -0.00036 -0.00182 -0.00220 -1.49854 D59 -3.13977 0.00003 0.00079 0.00051 0.00131 -3.13846 D60 0.00713 0.00003 0.00107 0.00024 0.00132 0.00846 D61 -0.60829 0.00001 0.00007 0.00166 0.00174 -0.60655 D62 1.03515 -0.00003 -0.00107 -0.00068 -0.00177 1.03338 D63 -2.11174 -0.00003 -0.00136 -0.00040 -0.00178 -2.11352 D64 -2.70119 0.00003 0.00062 0.00169 0.00234 -2.69885 D65 -1.05775 -0.00001 -0.00053 -0.00065 -0.00117 -1.05892 D66 2.07854 -0.00001 -0.00081 -0.00038 -0.00118 2.07736 D67 1.49633 0.00001 0.00035 0.00184 0.00220 1.49853 D68 3.13977 -0.00003 -0.00080 -0.00050 -0.00131 3.13846 D69 -0.00712 -0.00003 -0.00108 -0.00022 -0.00132 -0.00844 D70 -1.72880 -0.00001 0.00045 -0.00050 -0.00006 -1.72885 D71 1.42096 -0.00001 -0.00002 -0.00055 -0.00058 1.42038 D72 3.12870 -0.00002 -0.00023 -0.00013 -0.00036 3.12834 D73 -0.00474 -0.00002 -0.00070 -0.00017 -0.00088 -0.00561 D74 -0.00710 -0.00001 0.00007 -0.00041 -0.00035 -0.00745 D75 -3.14053 -0.00002 -0.00040 -0.00046 -0.00087 -3.14141 D76 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00003 D77 3.13395 0.00000 0.00044 0.00003 0.00047 3.13443 D78 -3.13394 0.00000 -0.00045 -0.00001 -0.00047 -3.13441 D79 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D80 -1.42099 0.00001 0.00004 0.00053 0.00057 -1.42041 D81 1.72879 0.00001 -0.00046 0.00052 0.00007 1.72886 D82 0.00471 0.00002 0.00073 0.00013 0.00087 0.00557 D83 -3.12870 0.00002 0.00023 0.00013 0.00036 -3.12834 D84 3.14051 0.00002 0.00042 0.00043 0.00087 3.14138 D85 0.00710 0.00001 -0.00007 0.00042 0.00036 0.00746 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.026974 0.001800 NO RMS Displacement 0.006891 0.001200 NO Predicted change in Energy=-4.244457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539506 0.255940 -0.494041 2 6 0 -2.539510 -1.077734 -0.494039 3 6 0 -3.041692 -1.866982 0.677457 4 6 0 -3.678420 -1.077864 1.781287 5 6 0 -3.678522 0.256091 1.781219 6 6 0 -3.041560 1.045180 0.677510 7 1 0 -2.170950 0.857313 -1.328641 8 1 0 -2.170926 -1.679113 -1.328622 9 1 0 -4.127006 -1.677152 2.577641 10 1 0 -4.127156 0.855392 2.577536 11 8 0 -2.943563 -3.071429 0.725853 12 8 0 -2.944116 2.249697 0.725556 13 6 0 0.850553 -0.410942 0.648372 14 1 0 0.466474 -0.410917 -0.386907 15 1 0 1.954794 -0.410947 0.581322 16 6 0 0.341908 0.771284 1.447567 17 1 0 0.532257 1.782776 1.143200 18 6 0 -0.335151 0.326472 2.531401 19 1 0 -0.808485 0.908425 3.301370 20 6 0 0.341892 -1.593195 1.447518 21 1 0 0.532237 -2.604675 1.143108 22 6 0 -0.335179 -1.148422 2.531359 23 1 0 -0.808527 -1.730403 3.301300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333674 0.000000 3 C 2.476165 1.499167 0.000000 4 C 2.872851 2.544450 1.498856 0.000000 5 C 2.544439 2.872845 2.476143 1.333955 0.000000 6 C 1.499163 2.476155 2.912161 2.476132 1.498852 7 H 1.092721 2.139347 3.493480 3.960937 3.507915 8 H 2.139347 1.092721 2.194967 3.507930 3.960931 9 H 3.961342 3.509225 2.196507 1.092957 2.138423 10 H 3.509211 3.961335 3.492829 2.138424 1.092957 11 O 3.566901 2.371964 1.209407 2.372394 3.567401 12 O 2.371960 3.566920 4.118116 3.567412 2.372391 13 C 3.639003 3.638989 4.155776 4.715918 4.716015 14 H 3.080924 3.080919 3.944645 4.725043 4.725110 15 H 4.669035 4.669023 5.205205 5.798086 5.798185 16 C 3.512545 3.935895 4.359159 4.437765 4.067015 17 H 3.800989 4.505421 5.129402 5.130323 4.524212 18 C 3.743989 3.998034 3.946354 3.703009 3.427222 19 H 4.222241 4.620217 4.424367 3.806905 3.312629 20 C 3.935913 3.512523 3.480890 4.066925 4.437899 21 H 4.505439 3.800977 3.678857 4.524164 5.130464 22 C 3.998042 3.743942 3.358347 3.427076 3.703148 23 H 4.620223 4.222188 3.448222 3.312482 3.807056 6 7 8 9 10 6 C 0.000000 7 H 2.194970 0.000000 8 H 3.493471 2.536426 0.000000 9 H 3.492818 5.050614 4.368654 0.000000 10 H 2.196506 4.368634 5.050606 2.532544 0.000000 11 O 4.118059 4.500321 2.599303 2.602626 4.499950 12 O 1.209407 2.599277 4.500336 4.499954 2.602594 13 C 4.155681 3.827079 3.827022 5.486480 5.486608 14 H 3.944554 3.074293 3.074252 5.611769 5.611854 15 H 5.205105 4.719980 4.719926 6.525095 6.525229 16 C 3.480785 3.745556 4.475043 5.219492 4.610471 17 H 3.678734 3.778070 5.040018 5.978081 4.962609 18 C 3.358288 4.307188 4.721463 4.288917 3.828993 19 H 3.448184 4.826585 5.476169 4.268674 3.397106 20 C 4.359092 4.475089 3.745476 4.610345 5.219666 21 H 5.129352 5.040052 3.777989 4.962533 5.978260 22 C 3.946282 4.721507 4.307093 3.828792 4.289114 23 H 4.424316 5.476205 4.826483 3.396884 4.268896 11 12 13 14 15 11 O 0.000000 12 O 5.321126 0.000000 13 C 4.634599 4.635134 0.000000 14 H 4.465972 4.466382 1.104227 0.000000 15 H 5.576106 5.576661 1.106275 1.775547 0.000000 16 C 5.107018 3.674909 1.514955 2.185958 2.179323 17 H 5.984882 3.532366 2.271248 2.675415 2.674274 18 C 4.648606 3.710332 2.344242 3.114942 3.096844 19 H 5.199143 3.604823 3.395812 4.119414 4.095744 20 C 3.674260 5.107533 1.514957 2.185959 2.179325 21 H 3.531734 5.985341 2.271245 2.675415 2.674270 22 C 3.709646 4.649160 2.344244 3.114938 3.096852 23 H 3.604116 5.199653 3.395814 4.119410 4.095753 16 17 18 19 20 16 C 0.000000 17 H 1.073307 0.000000 18 C 1.353131 2.190963 0.000000 19 H 2.186046 2.686964 1.074974 0.000000 20 C 2.364479 3.395001 2.306146 3.319374 0.000000 21 H 3.394999 4.387451 3.357282 4.335609 1.073307 22 C 2.306149 3.357284 1.474894 2.246677 1.353130 23 H 3.319377 4.335611 2.246678 2.638828 2.186046 21 22 23 21 H 0.000000 22 C 2.190964 0.000000 23 H 2.686967 1.074974 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.052014 -0.666649 -1.384005 2 6 0 1.051686 0.667025 -1.384055 3 6 0 1.313786 1.456387 -0.136773 4 6 0 1.721493 0.667418 1.070651 5 6 0 1.721936 -0.666537 1.070658 6 6 0 1.314368 -1.455775 -0.136632 7 1 0 0.854718 -1.268107 -2.274714 8 1 0 0.854062 1.268320 -2.274801 9 1 0 2.004772 1.266810 1.939580 10 1 0 2.005568 -1.265734 1.939606 11 8 0 1.207764 2.660809 -0.108641 12 8 0 1.209683 -2.660317 -0.108613 13 6 0 -2.496564 -0.000629 -0.929746 14 1 0 -1.916618 -0.000547 -1.869417 15 1 0 -3.566125 -0.000900 -1.212384 16 6 0 -2.154512 -1.182735 -0.046165 17 1 0 -2.281119 -2.194272 -0.381951 18 6 0 -1.703638 -0.737763 1.149526 19 1 0 -1.390618 -1.319606 1.997491 20 6 0 -2.155073 1.181744 -0.046304 21 1 0 -2.282168 2.193179 -0.382211 22 6 0 -1.703968 0.737130 1.149432 23 1 0 -1.391217 1.319222 1.997326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9859835 0.8024736 0.5965822 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2827337504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003183 -0.000024 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.522684431542E-02 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0001 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 0.000054151 0.000205626 0.000061071 2 6 0.000014210 -0.000211831 0.000042184 3 6 0.000033358 0.000233446 0.000013804 4 6 -0.000020399 0.000170740 0.000003970 5 6 0.000040593 -0.000176169 0.000037304 6 6 -0.000083653 -0.000219227 -0.000046085 7 1 0.000012736 -0.000101908 -0.000053880 8 1 0.000010143 0.000102275 -0.000055627 9 1 0.000043675 -0.000027928 0.000002689 10 1 0.000042392 0.000028024 0.000001734 11 8 -0.000093131 -0.000077825 -0.000045172 12 8 -0.000054285 0.000074166 -0.000025382 13 6 -0.000048456 0.000000072 -0.000150009 14 1 0.000032831 -0.000000205 0.000043024 15 1 0.000062899 0.000000000 -0.000005156 16 6 0.000001157 -0.000069640 0.000125438 17 1 -0.000000197 -0.000027950 -0.000083389 18 6 -0.000066397 0.000170638 0.000075291 19 1 0.000040424 -0.000037952 -0.000029940 20 6 0.000000679 0.000070436 0.000123858 21 1 -0.000001165 0.000027325 -0.000083537 22 6 -0.000061253 -0.000169865 0.000078299 23 1 0.000039687 0.000037752 -0.000030487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233446 RMS 0.000085519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168289 RMS 0.000035289 Search for a local minimum. Step number 31 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 23 24 25 26 27 28 29 30 31 DE= -5.42D-06 DEPred=-4.24D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.5744D+00 1.5784D-01 Trust test= 1.28D+00 RLast= 5.26D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00044 0.00074 0.00283 0.00544 0.00557 Eigenvalues --- 0.00870 0.01132 0.01682 0.01878 0.01944 Eigenvalues --- 0.02054 0.02198 0.02293 0.02512 0.02783 Eigenvalues --- 0.03126 0.03188 0.03372 0.03423 0.04545 Eigenvalues --- 0.04995 0.05669 0.06903 0.06985 0.07819 Eigenvalues --- 0.08206 0.08303 0.09085 0.10430 0.13569 Eigenvalues --- 0.13820 0.14442 0.15673 0.15999 0.15999 Eigenvalues --- 0.16712 0.18768 0.22444 0.24874 0.24999 Eigenvalues --- 0.26825 0.28652 0.32089 0.32163 0.32970 Eigenvalues --- 0.34121 0.34177 0.34337 0.34778 0.35121 Eigenvalues --- 0.35257 0.35263 0.35324 0.35435 0.35465 Eigenvalues --- 0.35919 0.37160 0.39222 0.52666 0.74474 Eigenvalues --- 0.77816 0.89234 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.64832108D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52095 0.02718 -0.70489 0.09500 0.06176 Iteration 1 RMS(Cart)= 0.01459467 RMS(Int)= 0.00005170 Iteration 2 RMS(Cart)= 0.00007225 RMS(Int)= 0.00002176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52028 -0.00003 -0.00024 0.00001 -0.00022 2.52006 R2 2.83301 -0.00007 0.00061 -0.00010 0.00052 2.83353 R3 2.06494 -0.00001 0.00011 -0.00001 0.00010 2.06505 R4 6.63775 0.00002 0.01655 -0.00067 0.01588 6.65363 R5 2.83301 -0.00008 0.00062 -0.00012 0.00051 2.83352 R6 2.06494 -0.00001 0.00011 -0.00001 0.00010 2.06505 R7 6.63771 0.00002 0.01652 -0.00063 0.01590 6.65360 R8 2.83243 -0.00002 -0.00015 -0.00004 -0.00020 2.83223 R9 2.28545 0.00007 -0.00019 0.00006 -0.00012 2.28532 R10 2.52081 -0.00017 0.00023 -0.00001 0.00020 2.52101 R11 2.06539 0.00000 0.00002 0.00002 0.00005 2.06543 R12 2.83242 -0.00002 -0.00016 -0.00001 -0.00018 2.83224 R13 2.06539 0.00000 0.00002 0.00002 0.00005 2.06543 R14 2.28545 0.00007 -0.00019 0.00007 -0.00012 2.28533 R15 2.08669 -0.00005 0.00034 -0.00006 0.00028 2.08697 R16 2.09056 0.00006 -0.00010 0.00007 -0.00004 2.09052 R17 2.86285 0.00001 -0.00020 0.00010 -0.00012 2.86273 R18 2.86285 0.00001 -0.00020 0.00010 -0.00012 2.86273 R19 2.02826 0.00000 -0.00015 0.00004 -0.00011 2.02814 R20 2.55705 0.00003 0.00029 0.00003 0.00033 2.55738 R21 2.03141 -0.00006 0.00020 -0.00009 0.00012 2.03152 R22 2.78715 0.00008 -0.00077 0.00013 -0.00061 2.78653 R23 2.02826 0.00000 -0.00015 0.00004 -0.00011 2.02814 R24 2.55705 0.00003 0.00029 0.00003 0.00033 2.55738 R25 2.03141 -0.00006 0.00020 -0.00009 0.00012 2.03152 A1 2.12522 -0.00003 0.00004 0.00012 0.00016 2.12538 A2 2.15358 -0.00005 0.00123 -0.00037 0.00085 2.15443 A3 1.71804 0.00000 -0.00037 0.00006 -0.00032 1.71773 A4 2.00434 0.00008 -0.00127 0.00026 -0.00101 2.00333 A5 1.33410 0.00000 -0.00966 -0.00153 -0.01118 1.32292 A6 1.63561 0.00004 0.00871 0.00207 0.01077 1.64637 A7 2.12523 -0.00003 0.00005 0.00009 0.00014 2.12537 A8 2.15358 -0.00005 0.00123 -0.00036 0.00086 2.15443 A9 1.71808 0.00000 -0.00035 0.00002 -0.00033 1.71774 A10 2.00433 0.00008 -0.00128 0.00028 -0.00100 2.00333 A11 1.33419 -0.00001 -0.00956 -0.00172 -0.01127 1.32291 A12 1.63555 0.00004 0.00869 0.00209 0.01077 1.64632 A13 2.02708 0.00005 -0.00028 0.00025 0.00000 2.02708 A14 2.12750 -0.00002 -0.00034 -0.00018 -0.00053 2.12697 A15 2.12859 -0.00003 0.00062 -0.00008 0.00053 2.12912 A16 2.12525 -0.00001 0.00012 0.00007 0.00021 2.12545 A17 2.00675 -0.00003 0.00025 -0.00016 0.00008 2.00682 A18 2.15115 0.00004 -0.00036 0.00008 -0.00029 2.15087 A19 2.12524 -0.00001 0.00011 0.00011 0.00023 2.12546 A20 2.15116 0.00004 -0.00036 0.00007 -0.00029 2.15086 A21 2.00675 -0.00003 0.00025 -0.00017 0.00007 2.00682 A22 2.02707 0.00005 -0.00029 0.00027 0.00001 2.02708 A23 2.12750 -0.00002 -0.00033 -0.00018 -0.00053 2.12697 A24 2.12860 -0.00003 0.00062 -0.00008 0.00053 2.12912 A25 1.86540 -0.00001 -0.00047 0.00001 -0.00047 1.86494 A26 1.95821 0.00001 0.00027 -0.00001 0.00027 1.95849 A27 1.95821 0.00001 0.00026 -0.00001 0.00027 1.95848 A28 1.94669 0.00001 -0.00008 -0.00006 -0.00012 1.94657 A29 1.94670 0.00001 -0.00008 -0.00006 -0.00012 1.94657 A30 1.79054 -0.00003 0.00013 0.00012 0.00020 1.79074 A31 1.43975 -0.00001 -0.00814 -0.00406 -0.01219 1.42756 A32 1.69814 -0.00002 -0.00593 -0.00224 -0.00814 1.69000 A33 1.55486 0.00003 0.01412 0.00586 0.01996 1.57482 A34 2.12502 -0.00005 0.00084 -0.00006 0.00070 2.12572 A35 1.91136 0.00005 -0.00018 -0.00010 -0.00022 1.91113 A36 2.24679 0.00001 -0.00066 0.00015 -0.00047 2.24632 A37 2.23455 0.00002 -0.00095 -0.00005 -0.00098 2.23357 A38 1.90574 -0.00003 0.00010 0.00004 0.00012 1.90585 A39 2.14287 0.00001 0.00085 0.00001 0.00087 2.14374 A40 1.43975 -0.00001 -0.00816 -0.00401 -0.01216 1.42759 A41 1.69814 -0.00002 -0.00592 -0.00224 -0.00814 1.69000 A42 1.55484 0.00003 0.01413 0.00584 0.01995 1.57479 A43 2.12502 -0.00005 0.00083 -0.00004 0.00071 2.12572 A44 1.91136 0.00005 -0.00017 -0.00010 -0.00023 1.91113 A45 2.24680 0.00001 -0.00066 0.00014 -0.00048 2.24632 A46 1.90574 -0.00003 0.00010 0.00005 0.00012 1.90586 A47 2.14287 0.00001 0.00085 0.00001 0.00087 2.14374 A48 2.23455 0.00002 -0.00094 -0.00005 -0.00098 2.23357 D1 0.00011 -0.00001 0.00019 -0.00038 -0.00019 -0.00008 D2 -3.13058 -0.00003 0.00088 -0.00086 0.00003 -3.13055 D3 -1.38272 0.00000 0.01164 0.00163 0.01327 -1.36945 D4 3.13072 0.00002 -0.00063 0.00034 -0.00029 3.13043 D5 0.00004 0.00000 0.00007 -0.00014 -0.00007 -0.00003 D6 1.74789 0.00003 0.01082 0.00235 0.01317 1.76107 D7 1.38282 -0.00001 -0.01139 -0.00214 -0.01353 1.36929 D8 -1.74787 -0.00003 -0.01070 -0.00262 -0.01331 -1.76118 D9 -0.00001 0.00000 0.00006 -0.00013 -0.00007 -0.00008 D10 -0.11225 0.00006 -0.00096 0.00497 0.00400 -0.10825 D11 3.03574 0.00003 -0.00038 0.00336 0.00297 3.03871 D12 3.03944 0.00003 -0.00022 0.00431 0.00408 3.04352 D13 -0.09576 0.00001 0.00035 0.00270 0.00305 -0.09271 D14 -1.71121 0.00005 0.00541 0.00586 0.01128 -1.69993 D15 1.43678 0.00003 0.00598 0.00425 0.01024 1.44703 D16 0.68221 0.00002 0.00041 0.00043 0.00078 0.68300 D17 2.79786 -0.00004 0.00115 0.00026 0.00145 2.79931 D18 -1.23449 -0.00003 0.00215 0.00112 0.00330 -1.23119 D19 2.79017 -0.00001 0.00027 0.00050 0.00073 2.79090 D20 -1.37737 -0.00007 0.00101 0.00033 0.00139 -1.37597 D21 0.87347 -0.00006 0.00200 0.00119 0.00324 0.87671 D22 -1.49164 0.00006 -0.00277 0.00033 -0.00249 -1.49414 D23 0.62401 0.00001 -0.00203 0.00016 -0.00183 0.62218 D24 2.87484 0.00002 -0.00103 0.00102 0.00002 2.87486 D25 0.11196 -0.00004 0.00047 -0.00395 -0.00348 0.10848 D26 -3.03498 -0.00005 0.00147 -0.00574 -0.00426 -3.03924 D27 -3.03967 -0.00002 -0.00016 -0.00352 -0.00367 -3.04334 D28 0.09658 -0.00003 0.00085 -0.00531 -0.00445 0.09212 D29 1.71100 -0.00004 -0.00581 -0.00500 -0.01083 1.70017 D30 -1.43594 -0.00005 -0.00480 -0.00679 -0.01161 -1.44755 D31 -0.68218 -0.00002 -0.00059 -0.00004 -0.00057 -0.68275 D32 -2.79782 0.00004 -0.00132 0.00010 -0.00125 -2.79907 D33 1.23453 0.00003 -0.00232 -0.00074 -0.00309 1.23143 D34 -2.79014 0.00001 -0.00045 -0.00008 -0.00050 -2.79064 D35 1.37740 0.00007 -0.00118 0.00007 -0.00117 1.37623 D36 -0.87344 0.00006 -0.00219 -0.00078 -0.00302 -0.87646 D37 1.49167 -0.00006 0.00259 0.00006 0.00271 1.49438 D38 -0.62398 -0.00001 0.00186 0.00020 0.00204 -0.62194 D39 -2.87481 -0.00002 0.00086 -0.00064 0.00019 -2.87462 D40 -0.11185 0.00004 -0.00032 0.00361 0.00329 -0.10856 D41 3.03906 0.00004 -0.00043 0.00406 0.00363 3.04269 D42 3.03509 0.00004 -0.00132 0.00540 0.00407 3.03916 D43 -0.09719 0.00005 -0.00143 0.00585 0.00442 -0.09277 D44 -0.00032 0.00001 -0.00049 0.00105 0.00056 0.00024 D45 -3.13144 0.00000 -0.00004 0.00032 0.00028 -3.13116 D46 3.13117 0.00001 -0.00036 0.00056 0.00019 3.13137 D47 0.00005 0.00000 0.00008 -0.00017 -0.00009 -0.00003 D48 0.11236 -0.00006 0.00111 -0.00531 -0.00419 0.10817 D49 -3.03563 -0.00003 0.00054 -0.00370 -0.00316 -3.03879 D50 -3.03889 -0.00005 0.00070 -0.00464 -0.00394 -3.04283 D51 0.09630 -0.00002 0.00012 -0.00303 -0.00290 0.09340 D52 0.60655 -0.00001 -0.01015 -0.00492 -0.01508 0.59147 D53 -1.03337 0.00001 0.00187 0.00020 0.00207 -1.03131 D54 2.11354 0.00001 0.00205 -0.00009 0.00196 2.11550 D55 2.69885 -0.00001 -0.01063 -0.00494 -0.01557 2.68328 D56 1.05893 0.00001 0.00139 0.00017 0.00157 1.06050 D57 -2.07735 0.00001 0.00158 -0.00012 0.00146 -2.07588 D58 -1.49854 -0.00002 -0.01068 -0.00498 -0.01566 -1.51420 D59 -3.13846 0.00001 0.00134 0.00014 0.00148 -3.13697 D60 0.00846 0.00001 0.00153 -0.00015 0.00137 0.00983 D61 -0.60655 0.00001 0.01018 0.00486 0.01504 -0.59151 D62 1.03338 -0.00001 -0.00185 -0.00023 -0.00208 1.03130 D63 -2.11352 -0.00001 -0.00203 0.00004 -0.00198 -2.11551 D64 -2.69885 0.00001 0.01065 0.00489 0.01554 -2.68331 D65 -1.05892 -0.00001 -0.00138 -0.00020 -0.00159 -1.06051 D66 2.07736 -0.00001 -0.00155 0.00007 -0.00149 2.07588 D67 1.49853 0.00002 0.01070 0.00492 0.01563 1.51416 D68 3.13846 -0.00001 -0.00133 -0.00017 -0.00150 3.13696 D69 -0.00844 -0.00001 -0.00150 0.00010 -0.00140 -0.00984 D70 -1.72885 -0.00001 -0.00387 -0.00212 -0.00601 -1.73486 D71 1.42038 -0.00001 -0.00458 -0.00205 -0.00665 1.41372 D72 3.12834 -0.00001 -0.00033 0.00008 -0.00024 3.12810 D73 -0.00561 0.00000 -0.00103 0.00015 -0.00088 -0.00650 D74 -0.00745 -0.00001 -0.00013 -0.00024 -0.00037 -0.00782 D75 -3.14141 -0.00001 -0.00083 -0.00017 -0.00101 3.14077 D76 0.00003 0.00000 0.00004 -0.00008 -0.00004 -0.00002 D77 3.13443 0.00000 0.00063 -0.00002 0.00061 3.13504 D78 -3.13441 0.00000 -0.00061 -0.00002 -0.00064 -3.13505 D79 -0.00001 0.00000 -0.00002 0.00004 0.00002 0.00001 D80 -1.42041 0.00001 0.00454 0.00213 0.00670 -1.41372 D81 1.72886 0.00001 0.00390 0.00207 0.00599 1.73484 D82 0.00557 0.00000 0.00097 -0.00002 0.00095 0.00652 D83 -3.12834 0.00001 0.00033 -0.00008 0.00024 -3.12810 D84 3.14138 0.00001 0.00079 0.00027 0.00106 -3.14074 D85 0.00746 0.00001 0.00014 0.00021 0.00036 0.00782 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.061525 0.001800 NO RMS Displacement 0.014605 0.001200 NO Predicted change in Energy=-4.638311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542213 0.255795 -0.508918 2 6 0 -2.542214 -1.077761 -0.508846 3 6 0 -3.036771 -1.867270 0.666056 4 6 0 -3.662086 -1.077894 1.776066 5 6 0 -3.662006 0.256169 1.776040 6 6 0 -3.036866 1.045443 0.665854 7 1 0 -2.179066 0.857933 -1.345408 8 1 0 -2.179096 -1.679995 -1.345279 9 1 0 -4.102486 -1.676895 2.577223 10 1 0 -4.102362 0.855249 2.577162 11 8 0 -2.941901 -3.072038 0.711224 12 8 0 -2.941503 2.250169 0.711134 13 6 0 0.830799 -0.410836 0.651938 14 1 0 0.433916 -0.410810 -0.378660 15 1 0 1.934072 -0.410767 0.570751 16 6 0 0.332547 0.771380 1.457550 17 1 0 0.517392 1.783047 1.150597 18 6 0 -0.328956 0.326286 2.551050 19 1 0 -0.791504 0.909004 3.327061 20 6 0 0.332688 -1.593191 1.457433 21 1 0 0.517647 -2.604807 1.150378 22 6 0 -0.328856 -1.148283 2.550984 23 1 0 -0.791332 -1.731133 3.326938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333557 0.000000 3 C 2.476401 1.499436 0.000000 4 C 2.872977 2.544590 1.498751 0.000000 5 C 2.544597 2.872979 2.476283 1.334062 0.000000 6 C 1.499438 2.476408 2.912713 2.476294 1.498755 7 H 1.092776 2.139773 3.494049 3.961108 3.507801 8 H 2.139775 1.092776 2.194572 3.507788 3.961109 9 H 3.961567 3.509591 2.196485 1.092981 2.138376 10 H 3.509602 3.961570 3.492839 2.138373 1.092981 11 O 3.566927 2.371805 1.209341 2.372586 3.567820 12 O 2.371810 3.566917 4.118787 3.567817 2.372591 13 C 3.628939 3.628971 4.132735 4.679172 4.679081 14 H 3.052650 3.052724 3.906198 4.676011 4.675914 15 H 4.652646 4.652692 5.180711 5.763231 5.763126 16 C 3.520947 3.943385 4.352153 4.413429 4.040215 17 H 3.801009 4.505459 5.117780 5.103355 4.493318 18 C 3.777153 4.028998 3.961964 3.698930 3.422687 19 H 4.266896 4.661159 4.453074 3.820156 3.327408 20 C 3.943393 3.520935 3.471981 4.040456 4.413528 21 H 4.505447 3.801005 3.662297 4.493675 5.103541 22 C 4.029068 3.777100 3.376789 3.422847 3.699042 23 H 4.661251 4.266816 3.484368 3.327635 3.820395 6 7 8 9 10 6 C 0.000000 7 H 2.194574 0.000000 8 H 3.494058 2.537929 0.000000 9 H 3.492850 5.050934 4.368690 0.000000 10 H 2.196487 4.368710 5.050937 2.532145 0.000000 11 O 4.118826 4.500703 2.597856 2.602946 4.500220 12 O 1.209342 2.597882 4.500698 4.500222 2.602971 13 C 4.132769 3.828636 3.828722 5.444899 5.444772 14 H 3.906151 3.061370 3.061538 5.560500 5.560361 15 H 5.180717 4.711599 4.711715 6.486065 6.485909 16 C 3.472008 3.764606 4.491485 5.188182 4.574820 17 H 3.662211 3.789031 5.049069 5.945564 4.923212 18 C 3.376971 4.346026 4.757054 4.272347 3.810391 19 H 3.484579 4.874413 5.518975 4.267521 3.395146 20 C 4.352343 4.491418 3.764544 4.575118 5.188287 21 H 5.117974 5.048938 3.788932 4.923670 5.945770 22 C 3.962256 4.757105 4.345914 3.810564 4.272490 23 H 4.453444 5.519047 4.874229 3.395401 4.267839 11 12 13 14 15 11 O 0.000000 12 O 5.322206 0.000000 13 C 4.617226 4.616786 0.000000 14 H 4.434650 4.434175 1.104377 0.000000 15 H 5.556727 5.556214 1.106256 1.775345 0.000000 16 C 5.104005 3.669244 1.514892 2.186210 2.179167 17 H 5.977592 3.517852 2.271565 2.675557 2.675075 18 C 4.664874 3.729882 2.344143 3.115845 3.096147 19 H 5.226424 3.642018 3.395604 4.120186 4.094851 20 C 3.669708 5.103793 1.514893 2.186209 2.179165 21 H 3.518470 5.977411 2.271567 2.675555 2.675078 22 C 3.730088 4.664809 2.344142 3.115847 3.096142 23 H 3.642105 5.226512 3.395603 4.120187 4.094846 16 17 18 19 20 16 C 0.000000 17 H 1.073247 0.000000 18 C 1.353306 2.190827 0.000000 19 H 2.185750 2.685918 1.075036 0.000000 20 C 2.364571 3.395180 2.306114 3.319683 0.000000 21 H 3.395181 4.387854 3.357071 4.335746 1.073247 22 C 2.306113 3.357069 1.474569 2.246946 1.353306 23 H 3.319681 4.335744 2.246946 2.640137 2.185749 21 22 23 21 H 0.000000 22 C 2.190828 0.000000 23 H 2.685916 1.075036 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.079297 -0.666856 -1.379173 2 6 0 1.079390 0.666700 -1.379150 3 6 0 1.314266 1.456235 -0.126243 4 6 0 1.690541 0.666872 1.090958 5 6 0 1.690361 -0.667190 1.090964 6 6 0 1.314168 -1.456478 -0.126317 7 1 0 0.901281 -1.269012 -2.273532 8 1 0 0.901488 1.268917 -2.273491 9 1 0 1.951535 1.265884 1.967128 10 1 0 1.951223 -1.266261 1.967133 11 8 0 1.212085 2.661012 -0.102210 12 8 0 1.211286 -2.661194 -0.102193 13 6 0 -2.462900 0.000074 -0.958178 14 1 0 -1.856975 -0.000033 -1.881490 15 1 0 -3.524027 0.000080 -1.270927 16 6 0 -2.146448 -1.182135 -0.065352 17 1 0 -2.262254 -2.193805 -0.404426 18 6 0 -1.731213 -0.737031 1.143325 19 1 0 -1.443346 -1.319742 1.999645 20 6 0 -2.146371 1.182436 -0.065581 21 1 0 -2.262104 2.194049 -0.404850 22 6 0 -1.731178 0.737538 1.143186 23 1 0 -1.443275 1.320395 1.999394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9829994 0.8034550 0.5980600 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2840481497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000005 0.006433 0.000177 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.522100764550E-02 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0001 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 0.000023705 0.000380258 0.000138405 2 6 0.000052565 -0.000375722 0.000152052 3 6 -0.000038030 0.000405655 -0.000114156 4 6 0.000014362 0.000277135 0.000039211 5 6 -0.000030359 -0.000272543 0.000015524 6 6 0.000047883 -0.000414403 -0.000071017 7 1 -0.000005727 -0.000185177 -0.000092394 8 1 -0.000003372 0.000185310 -0.000091437 9 1 0.000046960 -0.000032267 -0.000009385 10 1 0.000047708 0.000032421 -0.000008913 11 8 -0.000060853 -0.000151109 0.000010418 12 8 -0.000089226 0.000150742 -0.000003813 13 6 -0.000072811 -0.000000658 -0.000310268 14 1 0.000037157 0.000000235 0.000116385 15 1 0.000094647 0.000000084 0.000007447 16 6 -0.000083451 -0.000181673 0.000283539 17 1 0.000049391 -0.000024053 -0.000117913 18 6 -0.000026787 0.000429181 -0.000037297 19 1 0.000029517 -0.000117128 -0.000016960 20 6 -0.000083129 0.000181562 0.000284222 21 1 0.000050010 0.000024759 -0.000117543 22 6 -0.000030050 -0.000429732 -0.000039805 23 1 0.000029889 0.000117126 -0.000016301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429732 RMS 0.000161367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289781 RMS 0.000058127 Search for a local minimum. Step number 32 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 26 27 28 29 30 31 32 DE= -5.84D-06 DEPred=-4.64D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 3.5744D+00 2.1930D-01 Trust test= 1.26D+00 RLast= 7.31D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00035 0.00100 0.00170 0.00474 0.00555 Eigenvalues --- 0.00869 0.01148 0.01683 0.01880 0.01975 Eigenvalues --- 0.02054 0.02206 0.02284 0.02499 0.02778 Eigenvalues --- 0.03117 0.03192 0.03369 0.03415 0.04583 Eigenvalues --- 0.04986 0.05676 0.06904 0.06960 0.07845 Eigenvalues --- 0.08234 0.08335 0.09640 0.10348 0.13643 Eigenvalues --- 0.13763 0.14640 0.15626 0.15999 0.15999 Eigenvalues --- 0.16741 0.19571 0.22448 0.24999 0.25161 Eigenvalues --- 0.26813 0.28632 0.32166 0.32262 0.32954 Eigenvalues --- 0.34124 0.34250 0.34318 0.34756 0.35121 Eigenvalues --- 0.35257 0.35277 0.35318 0.35435 0.35465 Eigenvalues --- 0.35922 0.38504 0.39238 0.53197 0.74458 Eigenvalues --- 0.78051 0.90898 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.16129618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69381 -0.20266 -0.41491 -0.35870 0.28246 Iteration 1 RMS(Cart)= 0.01532376 RMS(Int)= 0.00005832 Iteration 2 RMS(Cart)= 0.00009830 RMS(Int)= 0.00001637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52006 -0.00003 -0.00009 0.00015 0.00005 2.52011 R2 2.83353 -0.00016 0.00040 -0.00025 0.00014 2.83367 R3 2.06505 -0.00003 0.00010 -0.00002 0.00008 2.06513 R4 6.65363 0.00001 0.01616 0.01280 0.02896 6.68259 R5 2.83352 -0.00016 0.00040 -0.00023 0.00015 2.83368 R6 2.06505 -0.00003 0.00010 -0.00002 0.00008 2.06513 R7 6.65360 0.00001 0.01616 0.01277 0.02893 6.68253 R8 2.83223 -0.00003 -0.00022 -0.00005 -0.00026 2.83197 R9 2.28532 0.00015 -0.00008 0.00011 0.00002 2.28535 R10 2.52101 -0.00029 0.00011 -0.00022 -0.00009 2.52092 R11 2.06543 -0.00001 0.00003 0.00001 0.00004 2.06547 R12 2.83224 -0.00003 -0.00021 -0.00007 -0.00027 2.83196 R13 2.06543 -0.00001 0.00003 0.00001 0.00004 2.06547 R14 2.28533 0.00014 -0.00008 0.00010 0.00002 2.28534 R15 2.08697 -0.00012 0.00026 -0.00027 -0.00001 2.08696 R16 2.09052 0.00009 -0.00002 0.00021 0.00020 2.09072 R17 2.86273 0.00001 -0.00017 0.00001 -0.00015 2.86258 R18 2.86273 0.00001 -0.00017 0.00002 -0.00015 2.86259 R19 2.02814 0.00002 -0.00012 0.00005 -0.00007 2.02807 R20 2.55738 -0.00009 0.00036 -0.00012 0.00024 2.55761 R21 2.03152 -0.00009 0.00008 -0.00013 -0.00005 2.03148 R22 2.78653 0.00018 -0.00063 0.00029 -0.00034 2.78619 R23 2.02814 0.00002 -0.00012 0.00004 -0.00008 2.02807 R24 2.55738 -0.00009 0.00036 -0.00012 0.00023 2.55761 R25 2.03152 -0.00009 0.00008 -0.00013 -0.00005 2.03148 A1 2.12538 -0.00004 0.00016 -0.00010 0.00007 2.12545 A2 2.15443 -0.00009 0.00064 -0.00073 -0.00006 2.15437 A3 1.71773 0.00000 -0.00034 -0.00034 -0.00067 1.71705 A4 2.00333 0.00014 -0.00080 0.00084 -0.00001 2.00332 A5 1.32292 0.00000 -0.00591 -0.00702 -0.01294 1.30999 A6 1.64637 0.00006 0.00576 0.00778 0.01356 1.65993 A7 2.12537 -0.00004 0.00015 -0.00008 0.00008 2.12545 A8 2.15443 -0.00009 0.00064 -0.00074 -0.00006 2.15438 A9 1.71774 0.00000 -0.00035 -0.00031 -0.00065 1.71710 A10 2.00333 0.00014 -0.00079 0.00082 -0.00002 2.00331 A11 1.32291 0.00000 -0.00594 -0.00687 -0.01280 1.31011 A12 1.64632 0.00005 0.00576 0.00775 0.01353 1.65986 A13 2.02708 0.00006 0.00023 0.00029 0.00050 2.02758 A14 2.12697 0.00001 -0.00058 -0.00004 -0.00061 2.12635 A15 2.12912 -0.00007 0.00035 -0.00024 0.00012 2.12924 A16 2.12545 -0.00002 0.00024 -0.00004 0.00021 2.12566 A17 2.00682 -0.00004 0.00002 -0.00017 -0.00015 2.00667 A18 2.15087 0.00005 -0.00026 0.00021 -0.00005 2.15081 A19 2.12546 -0.00002 0.00025 -0.00007 0.00019 2.12565 A20 2.15086 0.00005 -0.00026 0.00022 -0.00005 2.15082 A21 2.00682 -0.00004 0.00002 -0.00016 -0.00015 2.00667 A22 2.02708 0.00007 0.00023 0.00028 0.00049 2.02757 A23 2.12697 0.00001 -0.00057 -0.00005 -0.00061 2.12636 A24 2.12912 -0.00007 0.00035 -0.00024 0.00012 2.12924 A25 1.86494 0.00000 -0.00043 0.00013 -0.00030 1.86464 A26 1.95849 0.00002 0.00029 0.00020 0.00049 1.95897 A27 1.95848 0.00002 0.00029 0.00020 0.00049 1.95897 A28 1.94657 0.00001 -0.00016 -0.00017 -0.00033 1.94624 A29 1.94657 0.00001 -0.00016 -0.00016 -0.00033 1.94624 A30 1.79074 -0.00005 0.00020 -0.00022 0.00001 1.79075 A31 1.42756 0.00000 -0.00636 -0.00240 -0.00876 1.41880 A32 1.69000 -0.00001 -0.00504 -0.00230 -0.00734 1.68266 A33 1.57482 0.00001 0.01125 0.00420 0.01545 1.59027 A34 2.12572 -0.00009 0.00068 -0.00057 0.00013 2.12584 A35 1.91113 0.00006 -0.00021 0.00023 -0.00001 1.91113 A36 2.24632 0.00002 -0.00047 0.00035 -0.00012 2.24620 A37 2.23357 0.00010 -0.00110 0.00038 -0.00072 2.23285 A38 1.90585 -0.00004 0.00010 -0.00012 0.00000 1.90585 A39 2.14374 -0.00006 0.00100 -0.00027 0.00073 2.14447 A40 1.42759 0.00000 -0.00635 -0.00243 -0.00879 1.41880 A41 1.69000 -0.00001 -0.00504 -0.00229 -0.00734 1.68267 A42 1.57479 0.00001 0.01124 0.00421 0.01546 1.59026 A43 2.12572 -0.00009 0.00068 -0.00059 0.00012 2.12584 A44 1.91113 0.00006 -0.00021 0.00023 0.00000 1.91113 A45 2.24632 0.00002 -0.00047 0.00036 -0.00011 2.24621 A46 1.90586 -0.00004 0.00010 -0.00012 -0.00001 1.90585 A47 2.14374 -0.00006 0.00100 -0.00027 0.00073 2.14447 A48 2.23357 0.00010 -0.00110 0.00039 -0.00072 2.23285 D1 -0.00008 0.00000 -0.00005 0.00030 0.00025 0.00016 D2 -3.13055 -0.00003 0.00006 -0.00055 -0.00049 -3.13104 D3 -1.36945 0.00001 0.00713 0.00857 0.01570 -1.35375 D4 3.13043 0.00004 -0.00013 0.00096 0.00083 3.13126 D5 -0.00003 0.00000 -0.00002 0.00011 0.00009 0.00006 D6 1.76107 0.00004 0.00705 0.00923 0.01628 1.77735 D7 1.36929 0.00000 -0.00720 -0.00817 -0.01537 1.35391 D8 -1.76118 -0.00004 -0.00709 -0.00902 -0.01611 -1.77729 D9 -0.00008 0.00000 -0.00002 0.00010 0.00008 0.00000 D10 -0.10825 0.00004 0.00690 0.00099 0.00788 -0.10036 D11 3.03871 0.00004 0.00637 0.00240 0.00877 3.04747 D12 3.04352 0.00001 0.00696 0.00039 0.00735 3.05087 D13 -0.09271 0.00002 0.00643 0.00181 0.00824 -0.08447 D14 -1.69993 0.00003 0.01099 0.00568 0.01667 -1.68326 D15 1.44703 0.00004 0.01046 0.00710 0.01756 1.46458 D16 0.68300 0.00002 0.00017 0.00009 0.00029 0.68329 D17 2.79931 -0.00006 0.00118 -0.00040 0.00078 2.80009 D18 -1.23119 -0.00004 0.00195 0.00038 0.00232 -1.22887 D19 2.79090 -0.00002 0.00041 -0.00010 0.00029 2.79119 D20 -1.37597 -0.00011 0.00142 -0.00059 0.00078 -1.37519 D21 0.87671 -0.00009 0.00219 0.00019 0.00232 0.87903 D22 -1.49414 0.00011 -0.00188 -0.00091 -0.00273 -1.49687 D23 0.62218 0.00002 -0.00087 -0.00139 -0.00224 0.61994 D24 2.87486 0.00004 -0.00010 -0.00061 -0.00070 2.87416 D25 0.10848 -0.00005 -0.00674 -0.00178 -0.00852 0.09996 D26 -3.03924 -0.00003 -0.00682 -0.00059 -0.00741 -3.04665 D27 -3.04334 -0.00001 -0.00683 -0.00100 -0.00784 -3.05118 D28 0.09212 0.00000 -0.00691 0.00018 -0.00673 0.08540 D29 1.70017 -0.00004 -0.01085 -0.00635 -0.01720 1.68297 D30 -1.44755 -0.00003 -0.01093 -0.00516 -0.01609 -1.46363 D31 -0.68275 -0.00002 -0.00011 -0.00038 -0.00053 -0.68328 D32 -2.79907 0.00006 -0.00112 0.00012 -0.00101 -2.80008 D33 1.23143 0.00004 -0.00189 -0.00067 -0.00255 1.22888 D34 -2.79064 0.00002 -0.00034 -0.00021 -0.00054 -2.79118 D35 1.37623 0.00011 -0.00135 0.00029 -0.00101 1.37521 D36 -0.87646 0.00008 -0.00212 -0.00050 -0.00256 -0.87902 D37 1.49438 -0.00011 0.00194 0.00060 0.00249 1.49687 D38 -0.62194 -0.00002 0.00093 0.00111 0.00201 -0.61993 D39 -2.87462 -0.00004 0.00016 0.00031 0.00047 -2.87415 D40 -0.10856 0.00005 0.00666 0.00203 0.00870 -0.09986 D41 3.04269 0.00004 0.00663 0.00182 0.00846 3.05115 D42 3.03916 0.00003 0.00675 0.00084 0.00759 3.04676 D43 -0.09277 0.00003 0.00672 0.00063 0.00735 -0.08542 D44 0.00024 -0.00001 0.00019 -0.00081 -0.00062 -0.00038 D45 -3.13116 -0.00001 -0.00006 -0.00010 -0.00016 -3.13132 D46 3.13137 0.00000 0.00022 -0.00058 -0.00036 3.13101 D47 -0.00003 0.00000 -0.00003 0.00013 0.00010 0.00007 D48 0.10817 -0.00003 -0.00696 -0.00072 -0.00769 0.10049 D49 -3.03879 -0.00004 -0.00643 -0.00214 -0.00858 -3.04736 D50 -3.04283 -0.00003 -0.00673 -0.00137 -0.00811 -3.05094 D51 0.09340 -0.00004 -0.00621 -0.00279 -0.00900 0.08440 D52 0.59147 -0.00001 -0.00784 -0.00328 -0.01112 0.58035 D53 -1.03131 0.00000 0.00211 0.00084 0.00295 -1.02835 D54 2.11550 -0.00001 0.00198 0.00032 0.00230 2.11780 D55 2.68328 0.00001 -0.00831 -0.00309 -0.01140 2.67187 D56 1.06050 0.00001 0.00165 0.00103 0.00267 1.06317 D57 -2.07588 0.00000 0.00152 0.00051 0.00202 -2.07386 D58 -1.51420 -0.00001 -0.00846 -0.00349 -0.01195 -1.52614 D59 -3.13697 0.00000 0.00150 0.00063 0.00213 -3.13484 D60 0.00983 -0.00001 0.00137 0.00011 0.00148 0.01131 D61 -0.59151 0.00001 0.00783 0.00332 0.01115 -0.58035 D62 1.03130 0.00000 -0.00212 -0.00081 -0.00293 1.02836 D63 -2.11551 0.00001 -0.00199 -0.00028 -0.00228 -2.11778 D64 -2.68331 -0.00001 0.00830 0.00313 0.01143 -2.67188 D65 -1.06051 -0.00001 -0.00165 -0.00101 -0.00266 -1.06316 D66 2.07588 0.00000 -0.00153 -0.00047 -0.00200 2.07388 D67 1.51416 0.00001 0.00845 0.00353 0.01198 1.52614 D68 3.13696 0.00000 -0.00150 -0.00061 -0.00211 3.13485 D69 -0.00984 0.00001 -0.00138 -0.00007 -0.00145 -0.01129 D70 -1.73486 -0.00001 -0.00312 -0.00128 -0.00440 -1.73926 D71 1.41372 0.00000 -0.00364 -0.00117 -0.00480 1.40892 D72 3.12810 0.00000 -0.00038 -0.00022 -0.00060 3.12750 D73 -0.00650 0.00001 -0.00090 -0.00011 -0.00101 -0.00750 D74 -0.00782 -0.00001 -0.00053 -0.00078 -0.00131 -0.00913 D75 3.14077 0.00000 -0.00104 -0.00067 -0.00171 3.13905 D76 -0.00002 0.00000 -0.00001 0.00006 0.00005 0.00003 D77 3.13504 -0.00001 0.00048 -0.00013 0.00035 3.13539 D78 -3.13505 0.00001 -0.00049 0.00016 -0.00033 -3.13537 D79 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 D80 -1.41372 0.00000 0.00366 0.00110 0.00475 -1.40896 D81 1.73484 0.00001 0.00312 0.00131 0.00442 1.73927 D82 0.00652 -0.00001 0.00092 0.00002 0.00093 0.00746 D83 -3.12810 0.00000 0.00038 0.00022 0.00060 -3.12750 D84 -3.14074 0.00000 0.00106 0.00059 0.00165 -3.13909 D85 0.00782 0.00001 0.00052 0.00080 0.00132 0.00914 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.068930 0.001800 NO RMS Displacement 0.015358 0.001200 NO Predicted change in Energy=-3.828495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549584 0.255898 -0.526223 2 6 0 -2.549580 -1.077685 -0.526224 3 6 0 -3.034078 -1.867411 0.652820 4 6 0 -3.639676 -1.077900 1.773429 5 6 0 -3.639787 0.256116 1.773362 6 6 0 -3.033894 1.045608 0.652904 7 1 0 -2.194270 0.858057 -1.366110 8 1 0 -2.194214 -1.679842 -1.366090 9 1 0 -4.066010 -1.676903 2.582186 10 1 0 -4.066166 0.855129 2.582089 11 8 0 -2.945318 -3.072829 0.693101 12 8 0 -2.945906 2.251094 0.692825 13 6 0 0.816092 -0.410948 0.659214 14 1 0 0.411901 -0.410927 -0.368534 15 1 0 1.918839 -0.410959 0.569853 16 6 0 0.324418 0.771269 1.468704 17 1 0 0.505135 1.782915 1.159365 18 6 0 -0.326777 0.326225 2.568548 19 1 0 -0.781949 0.909648 3.348346 20 6 0 0.324390 -1.593183 1.468667 21 1 0 0.505097 -2.604818 1.159293 22 6 0 -0.326814 -1.148161 2.568513 23 1 0 -0.782004 -1.731599 3.348290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333583 0.000000 3 C 2.476554 1.499517 0.000000 4 C 2.873276 2.544939 1.498613 0.000000 5 C 2.544924 2.873269 2.476260 1.334016 0.000000 6 C 1.499514 2.476546 2.913020 2.476254 1.498610 7 H 1.092819 2.139801 3.494214 3.961544 3.508296 8 H 2.139802 1.092819 2.194665 3.508315 3.961537 9 H 3.962004 3.510105 2.196276 1.093002 2.138322 10 H 3.510086 3.961996 3.492779 2.138323 1.093002 11 O 3.567041 2.371490 1.209353 2.372548 3.568070 12 O 2.371489 3.567061 4.119643 3.568084 2.372545 13 C 3.630112 3.630089 4.116447 4.641139 4.641246 14 H 3.039723 3.039704 3.878052 4.631213 4.631290 15 H 4.648966 4.648943 5.163286 5.726298 5.726408 16 C 3.536273 3.957048 4.348310 4.384784 4.009130 17 H 3.808451 4.511710 5.109550 5.073539 4.459652 18 C 3.810961 4.060718 3.976372 3.684981 3.407826 19 H 4.308620 4.699607 4.477723 3.820644 3.327900 20 C 3.957071 3.536245 3.467004 4.009017 4.384911 21 H 4.511733 3.808432 3.650485 4.459572 5.073666 22 C 4.060724 3.810912 3.393594 3.407661 3.685112 23 H 4.699610 4.308571 3.515088 3.327732 3.820776 6 7 8 9 10 6 C 0.000000 7 H 2.194667 0.000000 8 H 3.494207 2.537898 0.000000 9 H 3.492772 5.051581 4.369498 0.000000 10 H 2.196274 4.369471 5.051574 2.532031 0.000000 11 O 4.119586 4.500699 2.597084 2.602538 4.500381 12 O 1.209352 2.597061 4.500715 4.500386 2.602502 13 C 4.116308 3.843772 3.843682 5.397720 5.397855 14 H 3.877930 3.065551 3.065469 5.510093 5.510187 15 H 5.163143 4.719748 4.719655 6.439760 6.439903 16 C 3.466851 3.793085 4.515254 5.148713 4.530330 17 H 3.650323 3.810535 5.065086 5.906786 4.876651 18 C 3.393477 4.387700 4.795103 4.242001 3.776633 19 H 3.514989 4.921728 5.561103 4.249976 3.372863 20 C 4.348191 4.515328 3.792984 4.530182 5.148876 21 H 5.109452 5.065150 3.810436 4.876542 5.906947 22 C 3.976238 4.795160 4.387593 3.776419 4.242182 23 H 4.477610 5.561149 4.921626 3.372625 4.250170 11 12 13 14 15 11 O 0.000000 12 O 5.323924 0.000000 13 C 4.608141 4.608712 0.000000 14 H 4.414036 4.414489 1.104371 0.000000 15 H 5.546239 5.546836 1.106362 1.775227 0.000000 16 C 5.105862 3.672450 1.514812 2.186478 2.178939 17 H 5.975055 3.513765 2.271536 2.675091 2.675661 18 C 4.682695 3.752772 2.344169 3.116968 3.095321 19 H 5.252677 3.678856 3.395459 4.121213 4.093687 20 C 3.671764 5.106391 1.514815 2.186480 2.178941 21 H 3.513080 5.975525 2.271534 2.675089 2.675654 22 C 3.752077 4.683246 2.344172 3.116964 3.095329 23 H 3.678159 5.253171 3.395461 4.121209 4.093696 16 17 18 19 20 16 C 0.000000 17 H 1.073208 0.000000 18 C 1.353431 2.190849 0.000000 19 H 2.185463 2.685297 1.075011 0.000000 20 C 2.364452 3.395051 2.306054 3.319840 0.000000 21 H 3.395048 4.387733 3.356938 4.335886 1.073207 22 C 2.306057 3.356940 1.474387 2.247191 1.353430 23 H 3.319843 4.335888 2.247191 2.641247 2.185463 21 22 23 21 H 0.000000 22 C 2.190851 0.000000 23 H 2.685302 1.075011 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.113404 -0.666565 -1.372853 2 6 0 1.113055 0.667018 -1.372894 3 6 0 1.315371 1.456834 -0.114399 4 6 0 1.649340 0.667445 1.114898 5 6 0 1.649809 -0.666571 1.114899 6 6 0 1.315928 -1.456186 -0.114273 7 1 0 0.959381 -1.268790 -2.271660 8 1 0 0.958664 1.269108 -2.271729 9 1 0 1.879615 1.266533 1.999613 10 1 0 1.880446 -1.265498 1.999628 11 8 0 1.219446 2.662227 -0.095481 12 8 0 1.221462 -2.661696 -0.095459 13 6 0 -2.434197 -0.000628 -0.987144 14 1 0 -1.806041 -0.000512 -1.895470 15 1 0 -3.487418 -0.000899 -1.325907 16 6 0 -2.140012 -1.182742 -0.086746 17 1 0 -2.245071 -2.194425 -0.429144 18 6 0 -1.757231 -0.737563 1.132709 19 1 0 -1.491961 -1.320891 1.995847 20 6 0 -2.140590 1.181710 -0.086845 21 1 0 -2.246154 2.193308 -0.429334 22 6 0 -1.757569 0.736824 1.132640 23 1 0 -1.492579 1.320355 1.995727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9800688 0.8036047 0.5990172 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2431928767 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.007277 -0.000183 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.521533476473E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0001 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 0.000064314 0.000297005 0.000187879 2 6 0.000014914 -0.000302522 0.000166655 3 6 0.000118630 0.000392275 -0.000120515 4 6 -0.000068467 0.000210861 0.000015390 5 6 0.000004544 -0.000215299 0.000053336 6 6 -0.000022430 -0.000381285 -0.000187591 7 1 -0.000018796 -0.000188123 -0.000080983 8 1 -0.000022428 0.000188433 -0.000083031 9 1 0.000033982 -0.000029908 -0.000011086 10 1 0.000032268 0.000029857 -0.000012143 11 8 -0.000087314 -0.000176414 0.000021678 12 8 -0.000041043 0.000174486 0.000043628 13 6 -0.000054881 -0.000000450 -0.000359722 14 1 0.000017231 -0.000000201 0.000133806 15 1 0.000078904 0.000000047 0.000005575 16 6 -0.000170049 -0.000215485 0.000352394 17 1 0.000100506 -0.000010121 -0.000104149 18 6 0.000043501 0.000583830 -0.000148353 19 1 -0.000000409 -0.000165367 0.000013395 20 6 -0.000170251 0.000217037 0.000350253 21 1 0.000099329 0.000009238 -0.000104293 22 6 0.000049332 -0.000582968 -0.000144950 23 1 -0.000001388 0.000165075 0.000012828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583830 RMS 0.000180662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257064 RMS 0.000063536 Search for a local minimum. Step number 33 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 27 28 29 30 31 32 33 DE= -5.67D-06 DEPred=-3.83D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 8.55D-02 DXNew= 3.5744D+00 2.5648D-01 Trust test= 1.48D+00 RLast= 8.55D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00043 0.00081 0.00119 0.00481 0.00553 Eigenvalues --- 0.00838 0.01163 0.01683 0.01877 0.02015 Eigenvalues --- 0.02054 0.02220 0.02278 0.02502 0.02773 Eigenvalues --- 0.03105 0.03197 0.03343 0.03421 0.04591 Eigenvalues --- 0.05009 0.05680 0.06901 0.06942 0.07864 Eigenvalues --- 0.08250 0.08373 0.08942 0.10256 0.13652 Eigenvalues --- 0.13735 0.15186 0.15635 0.15999 0.15999 Eigenvalues --- 0.16761 0.18739 0.22456 0.24999 0.25302 Eigenvalues --- 0.26810 0.28618 0.32118 0.32176 0.32950 Eigenvalues --- 0.34130 0.34290 0.34343 0.34720 0.35121 Eigenvalues --- 0.35247 0.35257 0.35337 0.35435 0.35465 Eigenvalues --- 0.35929 0.38522 0.39250 0.52453 0.73899 Eigenvalues --- 0.78492 0.90933 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.23294285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62040 0.18219 -1.51294 0.21883 0.49152 Iteration 1 RMS(Cart)= 0.00933063 RMS(Int)= 0.00007966 Iteration 2 RMS(Cart)= 0.00004564 RMS(Int)= 0.00007340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52011 -0.00006 0.00023 -0.00001 0.00015 2.52025 R2 2.83367 -0.00016 -0.00028 -0.00013 -0.00045 2.83322 R3 2.06513 -0.00005 -0.00002 0.00005 0.00003 2.06516 R4 6.68259 0.00000 0.00209 0.00670 0.00879 6.69138 R5 2.83368 -0.00016 -0.00029 -0.00012 -0.00046 2.83322 R6 2.06513 -0.00005 -0.00002 0.00005 0.00003 2.06516 R7 6.68253 0.00000 0.00211 0.00669 0.00880 6.69134 R8 2.83197 0.00000 -0.00018 0.00010 -0.00004 2.83193 R9 2.28535 0.00017 0.00017 0.00000 0.00018 2.28552 R10 2.52092 -0.00022 -0.00023 -0.00005 -0.00020 2.52072 R11 2.06547 -0.00001 0.00003 0.00000 0.00003 2.06551 R12 2.83196 0.00000 -0.00017 0.00009 -0.00004 2.83193 R13 2.06547 -0.00001 0.00003 0.00000 0.00003 2.06551 R14 2.28534 0.00017 0.00017 0.00000 0.00018 2.28552 R15 2.08696 -0.00013 -0.00022 0.00001 -0.00021 2.08675 R16 2.09072 0.00008 0.00026 -0.00016 0.00010 2.09082 R17 2.86258 0.00002 -0.00001 0.00004 0.00009 2.86267 R18 2.86259 0.00002 -0.00001 0.00004 0.00008 2.86267 R19 2.02807 0.00004 0.00003 0.00001 0.00004 2.02811 R20 2.55761 -0.00018 0.00012 -0.00027 -0.00018 2.55744 R21 2.03148 -0.00008 -0.00022 -0.00004 -0.00025 2.03122 R22 2.78619 0.00026 0.00027 0.00031 0.00050 2.78669 R23 2.02807 0.00004 0.00003 0.00001 0.00004 2.02811 R24 2.55761 -0.00018 0.00012 -0.00027 -0.00018 2.55744 R25 2.03148 -0.00008 -0.00022 -0.00004 -0.00025 2.03122 A1 2.12545 -0.00002 0.00010 0.00016 0.00030 2.12574 A2 2.15437 -0.00010 -0.00103 -0.00025 -0.00116 2.15321 A3 1.71705 0.00000 -0.00008 -0.00015 -0.00021 1.71684 A4 2.00332 0.00012 0.00093 0.00009 0.00088 2.00420 A5 1.30999 0.00001 -0.00197 0.00075 -0.00123 1.30876 A6 1.65993 0.00004 0.00314 0.00016 0.00337 1.66330 A7 2.12545 -0.00002 0.00009 0.00017 0.00029 2.12574 A8 2.15438 -0.00010 -0.00103 -0.00025 -0.00116 2.15322 A9 1.71710 0.00000 -0.00010 -0.00015 -0.00022 1.71687 A10 2.00331 0.00012 0.00095 0.00008 0.00089 2.00420 A11 1.31011 0.00001 -0.00206 0.00079 -0.00128 1.30882 A12 1.65986 0.00005 0.00316 0.00015 0.00337 1.66323 A13 2.02758 0.00004 0.00085 -0.00013 0.00057 2.02815 A14 2.12635 0.00004 -0.00050 0.00026 -0.00016 2.12619 A15 2.12924 -0.00009 -0.00036 -0.00012 -0.00041 2.12883 A16 2.12566 -0.00002 0.00016 0.00013 0.00027 2.12593 A17 2.00667 -0.00003 -0.00037 -0.00016 -0.00052 2.00616 A18 2.15081 0.00005 0.00021 0.00003 0.00025 2.15106 A19 2.12565 -0.00002 0.00018 0.00012 0.00028 2.12593 A20 2.15082 0.00005 0.00020 0.00003 0.00025 2.15106 A21 2.00667 -0.00003 -0.00037 -0.00016 -0.00052 2.00615 A22 2.02757 0.00004 0.00086 -0.00013 0.00057 2.02814 A23 2.12636 0.00004 -0.00050 0.00025 -0.00016 2.12619 A24 2.12924 -0.00009 -0.00036 -0.00013 -0.00041 2.12883 A25 1.86464 0.00001 0.00003 0.00006 0.00011 1.86475 A26 1.95897 0.00002 0.00030 -0.00026 0.00001 1.95898 A27 1.95897 0.00002 0.00030 -0.00026 0.00001 1.95898 A28 1.94624 0.00000 -0.00022 0.00027 0.00002 1.94626 A29 1.94624 0.00000 -0.00022 0.00027 0.00002 1.94626 A30 1.79075 -0.00004 -0.00021 -0.00007 -0.00017 1.79058 A31 1.41880 -0.00001 -0.00414 -0.00216 -0.00633 1.41247 A32 1.68266 0.00000 -0.00303 -0.00040 -0.00348 1.67917 A33 1.59027 0.00000 0.00645 0.00281 0.00931 1.59959 A34 2.12584 -0.00009 -0.00063 -0.00043 -0.00086 2.12498 A35 1.91113 0.00006 0.00026 0.00007 0.00020 1.91133 A36 2.24620 0.00003 0.00038 0.00036 0.00066 2.24686 A37 2.23285 0.00017 -0.00011 0.00071 0.00056 2.23341 A38 1.90585 -0.00004 -0.00016 -0.00004 -0.00012 1.90573 A39 2.14447 -0.00013 0.00026 -0.00067 -0.00044 2.14402 A40 1.41880 -0.00001 -0.00412 -0.00217 -0.00632 1.41248 A41 1.68267 0.00000 -0.00303 -0.00040 -0.00348 1.67918 A42 1.59026 0.00000 0.00645 0.00282 0.00931 1.59956 A43 2.12584 -0.00009 -0.00063 -0.00044 -0.00086 2.12498 A44 1.91113 0.00006 0.00025 0.00008 0.00020 1.91133 A45 2.24621 0.00003 0.00038 0.00036 0.00065 2.24686 A46 1.90585 -0.00004 -0.00015 -0.00004 -0.00011 1.90573 A47 2.14447 -0.00013 0.00026 -0.00067 -0.00045 2.14402 A48 2.23285 0.00017 -0.00011 0.00071 0.00056 2.23341 D1 0.00016 -0.00001 -0.00017 0.00007 -0.00011 0.00006 D2 -3.13104 -0.00005 -0.00133 -0.00079 -0.00213 -3.13317 D3 -1.35375 -0.00002 0.00230 -0.00077 0.00154 -1.35221 D4 3.13126 0.00004 0.00110 0.00088 0.00199 3.13325 D5 0.00006 0.00000 -0.00006 0.00003 -0.00003 0.00002 D6 1.77735 0.00003 0.00357 0.00004 0.00363 1.78098 D7 1.35391 0.00001 -0.00253 0.00086 -0.00168 1.35223 D8 -1.77729 -0.00003 -0.00369 0.00001 -0.00370 -1.78099 D9 0.00000 0.00000 -0.00006 0.00002 -0.00004 -0.00004 D10 -0.10036 0.00003 0.01188 0.00174 0.01364 -0.08672 D11 3.04747 0.00002 0.01104 0.00235 0.01341 3.06089 D12 3.05087 -0.00001 0.01072 0.00100 0.01173 3.06260 D13 -0.08447 -0.00002 0.00988 0.00161 0.01150 -0.07297 D14 -1.68326 0.00002 0.01326 0.00151 0.01473 -1.66853 D15 1.46458 0.00001 0.01242 0.00212 0.01450 1.47909 D16 0.68329 0.00002 0.00012 0.00009 0.00038 0.68368 D17 2.80009 -0.00007 0.00013 -0.00039 -0.00030 2.79979 D18 -1.22887 -0.00004 0.00114 0.00038 0.00145 -1.22741 D19 2.79119 0.00000 0.00046 0.00030 0.00072 2.79191 D20 -1.37519 -0.00009 0.00047 -0.00018 0.00004 -1.37516 D21 0.87903 -0.00006 0.00148 0.00059 0.00179 0.88082 D22 -1.49687 0.00011 0.00024 0.00033 0.00081 -1.49606 D23 0.61994 0.00002 0.00025 -0.00014 0.00012 0.62006 D24 2.87416 0.00005 0.00126 0.00062 0.00188 2.87604 D25 0.09996 -0.00001 -0.01141 -0.00193 -0.01336 0.08660 D26 -3.04665 -0.00004 -0.01223 -0.00188 -0.01412 -3.06077 D27 -3.05118 0.00002 -0.01035 -0.00115 -0.01151 -3.06269 D28 0.08540 -0.00001 -0.01117 -0.00109 -0.01227 0.07313 D29 1.68297 0.00000 -0.01286 -0.00167 -0.01449 1.66848 D30 -1.46363 -0.00003 -0.01368 -0.00161 -0.01526 -1.47889 D31 -0.68328 -0.00002 0.00006 -0.00016 -0.00028 -0.68356 D32 -2.80008 0.00007 0.00004 0.00033 0.00040 -2.79967 D33 1.22888 0.00004 -0.00096 -0.00044 -0.00135 1.22753 D34 -2.79118 0.00000 -0.00027 -0.00038 -0.00061 -2.79179 D35 1.37521 0.00009 -0.00029 0.00010 0.00007 1.37528 D36 -0.87902 0.00006 -0.00129 -0.00067 -0.00168 -0.88070 D37 1.49687 -0.00011 -0.00006 -0.00040 -0.00070 1.49616 D38 -0.61993 -0.00002 -0.00009 0.00008 -0.00002 -0.61995 D39 -2.87415 -0.00005 -0.00109 -0.00069 -0.00177 -2.87593 D40 -0.09986 0.00001 0.01123 0.00201 0.01326 -0.08660 D41 3.05115 0.00001 0.01130 0.00190 0.01320 3.06435 D42 3.04676 0.00004 0.01205 0.00195 0.01402 3.06078 D43 -0.08542 0.00004 0.01212 0.00184 0.01397 -0.07145 D44 -0.00038 0.00001 0.00051 -0.00021 0.00030 -0.00008 D45 -3.13132 0.00000 0.00000 -0.00009 -0.00011 -3.13143 D46 3.13101 0.00001 0.00043 -0.00009 0.00035 3.13136 D47 0.00007 0.00000 -0.00008 0.00003 -0.00005 0.00002 D48 0.10049 -0.00004 -0.01205 -0.00167 -0.01374 0.08675 D49 -3.04736 -0.00003 -0.01121 -0.00228 -0.01351 -3.06087 D50 -3.05094 -0.00002 -0.01157 -0.00178 -0.01336 -3.06430 D51 0.08440 -0.00002 -0.01074 -0.00239 -0.01313 0.07127 D52 0.58035 -0.00001 -0.00490 -0.00341 -0.00830 0.57205 D53 -1.02835 -0.00002 0.00126 -0.00167 -0.00040 -1.02875 D54 2.11780 -0.00002 0.00056 -0.00118 -0.00061 2.11719 D55 2.67187 0.00001 -0.00480 -0.00333 -0.00814 2.66373 D56 1.06317 0.00000 0.00136 -0.00159 -0.00024 1.06293 D57 -2.07386 0.00000 0.00066 -0.00110 -0.00045 -2.07431 D58 -1.52614 -0.00001 -0.00528 -0.00293 -0.00821 -1.53435 D59 -3.13484 -0.00002 0.00088 -0.00118 -0.00031 -3.13515 D60 0.01131 -0.00002 0.00018 -0.00070 -0.00051 0.01079 D61 -0.58035 0.00001 0.00487 0.00342 0.00829 -0.57207 D62 1.02836 0.00001 -0.00128 0.00168 0.00039 1.02876 D63 -2.11778 0.00002 -0.00058 0.00119 0.00059 -2.11719 D64 -2.67188 -0.00001 0.00477 0.00334 0.00813 -2.66375 D65 -1.06316 0.00000 -0.00137 0.00159 0.00023 -1.06293 D66 2.07388 0.00000 -0.00068 0.00111 0.00043 2.07431 D67 1.52614 0.00001 0.00525 0.00294 0.00819 1.53433 D68 3.13485 0.00002 -0.00089 0.00119 0.00030 3.13516 D69 -0.01129 0.00002 -0.00020 0.00071 0.00050 -0.01079 D70 -1.73926 -0.00001 -0.00242 -0.00102 -0.00340 -1.74266 D71 1.40892 0.00000 -0.00227 -0.00085 -0.00307 1.40585 D72 3.12750 0.00001 -0.00024 0.00028 0.00002 3.12752 D73 -0.00750 0.00002 -0.00009 0.00045 0.00035 -0.00715 D74 -0.00913 0.00000 -0.00100 0.00081 -0.00019 -0.00932 D75 3.13905 0.00001 -0.00086 0.00098 0.00013 3.13919 D76 0.00003 0.00000 -0.00004 0.00002 -0.00002 0.00001 D77 3.13539 -0.00001 -0.00012 -0.00016 -0.00029 3.13509 D78 -3.13537 0.00001 0.00009 0.00017 0.00028 -3.13509 D79 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 D80 -1.40896 0.00000 0.00231 0.00083 0.00309 -1.40587 D81 1.73927 0.00001 0.00240 0.00103 0.00339 1.74265 D82 0.00746 -0.00001 0.00016 -0.00048 -0.00032 0.00714 D83 -3.12750 -0.00001 0.00024 -0.00028 -0.00002 -3.12752 D84 -3.13909 -0.00001 0.00091 -0.00100 -0.00011 -3.13920 D85 0.00914 0.00000 0.00099 -0.00081 0.00019 0.00933 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.040028 0.001800 NO RMS Displacement 0.009335 0.001200 NO Predicted change in Energy=-2.072858D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549764 0.255890 -0.533332 2 6 0 -2.549760 -1.077770 -0.533299 3 6 0 -3.036482 -1.867706 0.644381 4 6 0 -3.628377 -1.077836 1.772008 5 6 0 -3.628391 0.256073 1.771964 6 6 0 -3.036421 1.045883 0.644336 7 1 0 -2.194138 0.856980 -1.373876 8 1 0 -2.194112 -1.678901 -1.373804 9 1 0 -4.044969 -1.677058 2.585688 10 1 0 -4.044984 0.855339 2.585612 11 8 0 -2.960680 -3.074299 0.678239 12 8 0 -2.960737 2.252486 0.678079 13 6 0 0.807022 -0.410891 0.662016 14 1 0 0.395911 -0.410870 -0.362862 15 1 0 1.909199 -0.410863 0.565298 16 6 0 0.320686 0.771252 1.474916 17 1 0 0.499934 1.782651 1.163847 18 6 0 -0.323644 0.326349 2.578737 19 1 0 -0.773839 0.909269 3.361608 20 6 0 0.320742 -1.593109 1.474844 21 1 0 0.500041 -2.604479 1.163712 22 6 0 -0.323613 -1.148304 2.578690 23 1 0 -0.773779 -1.731293 3.361526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333660 0.000000 3 C 2.476603 1.499276 0.000000 4 C 2.873469 2.545163 1.498591 0.000000 5 C 2.545157 2.873469 2.476335 1.333910 0.000000 6 C 1.499274 2.476603 2.913588 2.476336 1.498591 7 H 1.092837 2.139228 3.493826 3.961961 3.509199 8 H 2.139228 1.092837 2.195064 3.509206 3.961962 9 H 3.962349 3.510396 2.195920 1.093019 2.138382 10 H 3.510389 3.962349 3.492911 2.138383 1.093020 11 O 3.567480 2.371246 1.209446 2.372343 3.568396 12 O 2.371246 3.567484 4.121025 3.568398 2.372342 13 C 3.625116 3.625120 4.110370 4.620569 4.620575 14 H 3.025001 3.025026 3.862413 4.604064 4.604053 15 H 4.640464 4.640474 5.156394 5.706641 5.706641 16 C 3.540924 3.961221 4.350225 4.370639 3.993602 17 H 3.809472 4.512532 5.108932 5.059169 4.443345 18 C 3.826950 4.075771 3.989373 3.680191 3.402525 19 H 4.330286 4.719378 4.496050 3.824108 3.331982 20 C 3.961234 3.540903 3.469297 3.993663 4.370744 21 H 4.512536 3.809458 3.649593 4.443477 5.059316 22 C 4.075805 3.826902 3.408628 3.402523 3.680304 23 H 4.719421 4.330227 3.538546 3.332011 3.824283 6 7 8 9 10 6 C 0.000000 7 H 2.195063 0.000000 8 H 3.493826 2.535881 0.000000 9 H 3.492910 5.052234 4.370728 0.000000 10 H 2.195919 4.370718 5.052235 2.532397 0.000000 11 O 4.121017 4.500413 2.597238 2.601217 4.500649 12 O 1.209445 2.597235 4.500415 4.500649 2.601209 13 C 4.110298 3.841786 3.841773 5.370801 5.370803 14 H 3.862315 3.055806 3.055835 5.478923 5.478899 15 H 5.156308 4.712239 4.712239 6.413840 6.413832 16 C 3.469214 3.800961 4.521357 5.127083 4.505529 17 H 3.649455 3.815092 5.067534 5.886201 4.851557 18 C 3.408635 4.404937 4.810640 4.226340 3.758757 19 H 3.538575 4.944168 5.580317 4.241631 3.362361 20 C 4.350237 4.521367 3.800874 4.505603 5.127208 21 H 5.108958 5.067509 3.814989 4.851726 5.886373 22 C 3.989424 4.810697 4.404828 3.758739 4.226492 23 H 4.496151 5.580377 4.944031 3.362372 4.241873 11 12 13 14 15 11 O 0.000000 12 O 5.326784 0.000000 13 C 4.614063 4.614092 0.000000 14 H 4.409586 4.409548 1.104259 0.000000 15 H 5.551790 5.551795 1.106413 1.775252 0.000000 16 C 5.117648 3.687376 1.514857 2.186436 2.179031 17 H 5.983446 3.526040 2.271071 2.674546 2.675031 18 C 4.704281 3.778461 2.344301 3.116770 3.095643 19 H 5.277458 3.713231 3.395547 4.121015 4.093995 20 C 3.687307 5.117767 1.514858 2.186436 2.179031 21 H 3.526046 5.983555 2.271071 2.674545 2.675029 22 C 3.778266 4.704478 2.344301 3.116769 3.095645 23 H 3.712981 5.277705 3.395548 4.121015 4.093996 16 17 18 19 20 16 C 0.000000 17 H 1.073230 0.000000 18 C 1.353336 2.191121 0.000000 19 H 2.185552 2.686159 1.074876 0.000000 20 C 2.364361 3.394788 2.306107 3.319621 0.000000 21 H 3.394787 4.387130 3.357157 4.335890 1.073229 22 C 2.306107 3.357157 1.474653 2.247058 1.353337 23 H 3.319621 4.335890 2.247058 2.640563 2.185553 21 22 23 21 H 0.000000 22 C 2.191122 0.000000 23 H 2.686160 1.074876 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.125447 -0.666776 -1.367688 2 6 0 1.125348 0.666884 -1.367696 3 6 0 1.318631 1.456868 -0.108175 4 6 0 1.626067 0.667055 1.127727 5 6 0 1.626180 -0.666854 1.127726 6 6 0 1.318775 -1.456720 -0.108150 7 1 0 0.979494 -1.267902 -2.268598 8 1 0 0.979284 1.267978 -2.268608 9 1 0 1.837621 1.266316 2.017009 10 1 0 1.837821 -1.266081 2.017011 11 8 0 1.236881 2.663457 -0.093309 12 8 0 1.237326 -2.663328 -0.093296 13 6 0 -2.419163 -0.000219 -1.003122 14 1 0 -1.776577 -0.000223 -1.901160 15 1 0 -3.466901 -0.000327 -1.358641 16 6 0 -2.139555 -1.182317 -0.097995 17 1 0 -2.239794 -2.193733 -0.442688 18 6 0 -1.775615 -0.737355 1.127188 19 1 0 -1.524029 -1.320233 1.994550 20 6 0 -2.139748 1.182044 -0.098147 21 1 0 -2.240156 2.193397 -0.442971 22 6 0 -1.775731 0.737298 1.127092 23 1 0 -1.524241 1.320329 1.994379 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9782917 0.8020213 0.5984371 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1161608782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000003 0.003888 0.000104 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.521060643553E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0001 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 0.000017015 0.000134242 0.000069743 2 6 0.000005776 -0.000134617 0.000065980 3 6 0.000055016 0.000207049 -0.000071923 4 6 -0.000019874 0.000087736 0.000010836 5 6 -0.000004850 -0.000088140 0.000018989 6 6 0.000025412 -0.000207012 -0.000085230 7 1 -0.000010472 -0.000095787 -0.000031536 8 1 -0.000011617 0.000095740 -0.000032028 9 1 0.000004093 -0.000007320 0.000000228 10 1 0.000003671 0.000007142 -0.000000044 11 8 -0.000029968 -0.000094025 0.000030367 12 8 -0.000020476 0.000094848 0.000034520 13 6 -0.000023283 -0.000000331 -0.000223875 14 1 0.000007042 0.000000004 0.000083764 15 1 0.000051495 0.000000051 0.000008230 16 6 -0.000146787 -0.000160065 0.000216868 17 1 0.000076040 0.000003361 -0.000046749 18 6 0.000068633 0.000403490 -0.000142634 19 1 -0.000022700 -0.000110528 0.000033416 20 6 -0.000146952 0.000160794 0.000216657 21 1 0.000075779 -0.000003552 -0.000046728 22 6 0.000070012 -0.000403484 -0.000142127 23 1 -0.000023005 0.000110405 0.000033274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403490 RMS 0.000112564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168961 RMS 0.000039256 Search for a local minimum. Step number 34 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 27 28 29 30 31 32 33 34 DE= -4.73D-06 DEPred=-2.07D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 3.5744D+00 2.0367D-01 Trust test= 2.28D+00 RLast= 6.79D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00038 0.00096 0.00123 0.00482 0.00553 Eigenvalues --- 0.00827 0.01163 0.01683 0.01876 0.02012 Eigenvalues --- 0.02054 0.02218 0.02274 0.02508 0.02770 Eigenvalues --- 0.03105 0.03191 0.03316 0.03416 0.04582 Eigenvalues --- 0.05013 0.05687 0.06896 0.06930 0.07441 Eigenvalues --- 0.07874 0.08257 0.08397 0.10246 0.13575 Eigenvalues --- 0.13743 0.14977 0.15793 0.15999 0.15999 Eigenvalues --- 0.16772 0.17148 0.22468 0.24999 0.25045 Eigenvalues --- 0.26771 0.28607 0.31722 0.32187 0.32960 Eigenvalues --- 0.34139 0.34266 0.34298 0.34720 0.35121 Eigenvalues --- 0.35204 0.35257 0.35365 0.35435 0.35465 Eigenvalues --- 0.35923 0.36569 0.39257 0.51878 0.73350 Eigenvalues --- 0.78344 0.89067 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.18636815D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39865 -0.33780 -0.49385 0.27457 0.15842 Iteration 1 RMS(Cart)= 0.00249382 RMS(Int)= 0.00003599 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00003591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52025 -0.00004 0.00019 -0.00002 0.00015 2.52040 R2 2.83322 -0.00007 -0.00047 0.00006 -0.00042 2.83280 R3 2.06516 -0.00003 -0.00005 -0.00002 -0.00007 2.06509 R4 6.69138 -0.00001 -0.00664 0.00466 -0.00197 6.68940 R5 2.83322 -0.00007 -0.00046 0.00005 -0.00042 2.83280 R6 2.06516 -0.00003 -0.00005 -0.00002 -0.00007 2.06509 R7 6.69134 -0.00001 -0.00664 0.00468 -0.00196 6.68938 R8 2.83193 0.00000 0.00007 0.00001 0.00009 2.83202 R9 2.28552 0.00009 0.00015 0.00000 0.00015 2.28568 R10 2.52072 -0.00011 -0.00021 0.00002 -0.00016 2.52056 R11 2.06551 0.00000 -0.00001 0.00002 0.00001 2.06552 R12 2.83193 0.00000 0.00006 0.00002 0.00010 2.83202 R13 2.06551 0.00000 -0.00001 0.00002 0.00001 2.06552 R14 2.28552 0.00009 0.00015 0.00001 0.00016 2.28568 R15 2.08675 -0.00008 -0.00026 -0.00008 -0.00034 2.08641 R16 2.09082 0.00005 0.00009 0.00008 0.00016 2.09098 R17 2.86267 0.00001 0.00009 0.00005 0.00016 2.86283 R18 2.86267 0.00001 0.00009 0.00005 0.00016 2.86283 R19 2.02811 0.00003 0.00008 0.00005 0.00013 2.02824 R20 2.55744 -0.00015 -0.00023 -0.00011 -0.00035 2.55708 R21 2.03122 -0.00003 -0.00018 0.00004 -0.00014 2.03108 R22 2.78669 0.00017 0.00057 0.00023 0.00077 2.78746 R23 2.02811 0.00003 0.00008 0.00005 0.00013 2.02824 R24 2.55744 -0.00015 -0.00023 -0.00011 -0.00035 2.55708 R25 2.03122 -0.00003 -0.00018 0.00004 -0.00014 2.03108 A1 2.12574 -0.00001 0.00003 -0.00004 0.00001 2.12575 A2 2.15321 -0.00005 -0.00100 0.00001 -0.00095 2.15227 A3 1.71684 0.00000 0.00011 -0.00010 0.00002 1.71687 A4 2.00420 0.00006 0.00098 0.00003 0.00095 2.00515 A5 1.30876 0.00000 0.00460 -0.00263 0.00196 1.31071 A6 1.66330 0.00002 -0.00349 0.00254 -0.00093 1.66236 A7 2.12574 -0.00001 0.00003 -0.00005 0.00001 2.12575 A8 2.15322 -0.00005 -0.00101 0.00001 -0.00095 2.15227 A9 1.71687 0.00000 0.00011 -0.00011 0.00001 1.71688 A10 2.00420 0.00006 0.00098 0.00004 0.00095 2.00515 A11 1.30882 0.00000 0.00462 -0.00270 0.00190 1.31073 A12 1.66323 0.00002 -0.00349 0.00255 -0.00092 1.66231 A13 2.02815 0.00003 0.00028 0.00002 0.00027 2.02841 A14 2.12619 0.00003 0.00017 0.00004 0.00022 2.12641 A15 2.12883 -0.00006 -0.00045 -0.00006 -0.00049 2.12834 A16 2.12593 -0.00001 0.00000 -0.00005 -0.00004 2.12588 A17 2.00616 0.00000 -0.00028 0.00011 -0.00017 2.00599 A18 2.15106 0.00001 0.00028 -0.00006 0.00021 2.15127 A19 2.12593 -0.00001 -0.00001 -0.00004 -0.00004 2.12589 A20 2.15106 0.00001 0.00028 -0.00007 0.00021 2.15127 A21 2.00615 0.00000 -0.00027 0.00011 -0.00017 2.00599 A22 2.02814 0.00003 0.00028 0.00002 0.00027 2.02842 A23 2.12619 0.00003 0.00017 0.00004 0.00022 2.12642 A24 2.12883 -0.00006 -0.00045 -0.00006 -0.00049 2.12834 A25 1.86475 0.00001 0.00030 0.00010 0.00041 1.86515 A26 1.95898 0.00001 -0.00009 0.00005 -0.00007 1.95891 A27 1.95898 0.00001 -0.00009 0.00005 -0.00007 1.95891 A28 1.94626 0.00000 0.00006 -0.00007 -0.00003 1.94623 A29 1.94626 0.00000 0.00006 -0.00007 -0.00003 1.94623 A30 1.79058 -0.00003 -0.00025 -0.00007 -0.00025 1.79033 A31 1.41247 0.00000 0.00237 -0.00047 0.00188 1.41435 A32 1.67917 0.00001 0.00207 -0.00032 0.00174 1.68091 A33 1.59959 -0.00001 -0.00455 0.00089 -0.00363 1.59596 A34 2.12498 -0.00005 -0.00084 -0.00015 -0.00086 2.12412 A35 1.91133 0.00003 0.00028 0.00008 0.00028 1.91161 A36 2.24686 0.00002 0.00056 0.00007 0.00058 2.24745 A37 2.23341 0.00013 0.00077 0.00039 0.00114 2.23454 A38 1.90573 -0.00002 -0.00015 -0.00004 -0.00015 1.90558 A39 2.14402 -0.00011 -0.00062 -0.00034 -0.00099 2.14304 A40 1.41248 0.00000 0.00236 -0.00045 0.00189 1.41438 A41 1.67918 0.00001 0.00207 -0.00032 0.00173 1.68092 A42 1.59956 -0.00001 -0.00454 0.00088 -0.00363 1.59593 A43 2.12498 -0.00005 -0.00084 -0.00014 -0.00086 2.12412 A44 1.91133 0.00003 0.00028 0.00008 0.00028 1.91161 A45 2.24686 0.00002 0.00056 0.00006 0.00058 2.24744 A46 1.90573 -0.00002 -0.00015 -0.00004 -0.00015 1.90558 A47 2.14402 -0.00011 -0.00062 -0.00034 -0.00099 2.14304 A48 2.23341 0.00013 0.00077 0.00038 0.00113 2.23454 D1 0.00006 0.00000 0.00005 -0.00015 -0.00010 -0.00004 D2 -3.13317 -0.00001 -0.00097 0.00003 -0.00095 -3.13411 D3 -1.35221 0.00000 -0.00545 0.00310 -0.00235 -1.35456 D4 3.13325 0.00001 0.00104 -0.00023 0.00081 3.13406 D5 0.00002 0.00000 0.00002 -0.00005 -0.00004 -0.00001 D6 1.78098 0.00001 -0.00446 0.00302 -0.00144 1.77954 D7 1.35223 0.00000 0.00552 -0.00330 0.00221 1.35445 D8 -1.78099 -0.00001 0.00450 -0.00312 0.00137 -1.77962 D9 -0.00004 0.00000 0.00002 -0.00005 -0.00003 -0.00007 D10 -0.08672 0.00000 0.00393 -0.00075 0.00319 -0.08353 D11 3.06089 0.00001 0.00435 -0.00130 0.00306 3.06395 D12 3.06260 -0.00001 0.00303 -0.00067 0.00236 3.06496 D13 -0.07297 0.00000 0.00345 -0.00122 0.00223 -0.07075 D14 -1.66853 0.00000 0.00100 0.00098 0.00196 -1.66657 D15 1.47909 0.00000 0.00141 0.00043 0.00182 1.48091 D16 0.68368 0.00001 -0.00012 0.00012 0.00010 0.68378 D17 2.79979 -0.00004 -0.00087 0.00000 -0.00092 2.79887 D18 -1.22741 -0.00002 -0.00084 0.00017 -0.00070 -1.22812 D19 2.79191 0.00000 0.00002 0.00007 0.00013 2.79204 D20 -1.37516 -0.00005 -0.00073 -0.00006 -0.00089 -1.37605 D21 0.88082 -0.00004 -0.00069 0.00012 -0.00068 0.88015 D22 -1.49606 0.00006 0.00166 -0.00049 0.00130 -1.49475 D23 0.62006 0.00001 0.00091 -0.00061 0.00028 0.62034 D24 2.87604 0.00002 0.00094 -0.00044 0.00050 2.87654 D25 0.08660 0.00000 -0.00407 0.00114 -0.00293 0.08367 D26 -3.06077 -0.00001 -0.00402 0.00042 -0.00361 -3.06438 D27 -3.06269 0.00001 -0.00314 0.00098 -0.00216 -3.06485 D28 0.07313 0.00000 -0.00309 0.00025 -0.00284 0.07029 D29 1.66848 0.00000 -0.00112 -0.00065 -0.00175 1.66673 D30 -1.47889 -0.00001 -0.00106 -0.00138 -0.00242 -1.48131 D31 -0.68356 -0.00001 0.00007 0.00003 -0.00001 -0.68357 D32 -2.79967 0.00004 0.00082 0.00015 0.00101 -2.79866 D33 1.22753 0.00002 0.00078 -0.00002 0.00080 1.22833 D34 -2.79179 0.00000 -0.00009 0.00009 -0.00003 -2.79182 D35 1.37528 0.00005 0.00067 0.00021 0.00098 1.37627 D36 -0.88070 0.00004 0.00063 0.00004 0.00078 -0.87992 D37 1.49616 -0.00006 -0.00172 0.00064 -0.00121 1.49496 D38 -0.61995 -0.00001 -0.00096 0.00076 -0.00019 -0.62014 D39 -2.87593 -0.00002 -0.00100 0.00059 -0.00040 -2.87633 D40 -0.08660 0.00000 0.00412 -0.00127 0.00286 -0.08374 D41 3.06435 0.00000 0.00395 -0.00114 0.00281 3.06717 D42 3.06078 0.00001 0.00407 -0.00054 0.00354 3.06431 D43 -0.07145 0.00001 0.00390 -0.00042 0.00349 -0.06797 D44 -0.00008 0.00000 -0.00015 0.00040 0.00025 0.00017 D45 -3.13143 0.00000 -0.00016 0.00007 -0.00009 -3.13152 D46 3.13136 0.00000 0.00003 0.00026 0.00030 3.13166 D47 0.00002 0.00000 0.00002 -0.00006 -0.00004 -0.00003 D48 0.08675 -0.00001 -0.00389 0.00062 -0.00327 0.08348 D49 -3.06087 -0.00001 -0.00430 0.00117 -0.00313 -3.06401 D50 -3.06430 0.00000 -0.00387 0.00092 -0.00295 -3.06725 D51 0.07127 0.00000 -0.00429 0.00147 -0.00282 0.06845 D52 0.57205 0.00000 0.00282 -0.00071 0.00212 0.57417 D53 -1.02875 -0.00002 -0.00116 -0.00006 -0.00121 -1.02997 D54 2.11719 -0.00001 -0.00123 0.00007 -0.00115 2.11604 D55 2.66373 0.00001 0.00317 -0.00060 0.00257 2.66630 D56 1.06293 0.00000 -0.00080 0.00005 -0.00076 1.06217 D57 -2.07431 0.00000 -0.00088 0.00018 -0.00070 -2.07501 D58 -1.53435 0.00000 0.00313 -0.00075 0.00238 -1.53197 D59 -3.13515 -0.00002 -0.00084 -0.00010 -0.00095 -3.13610 D60 0.01079 -0.00001 -0.00092 0.00003 -0.00089 0.00991 D61 -0.57207 0.00000 -0.00281 0.00068 -0.00213 -0.57419 D62 1.02876 0.00002 0.00116 0.00005 0.00121 1.02996 D63 -2.11719 0.00001 0.00124 -0.00009 0.00114 -2.11605 D64 -2.66375 -0.00001 -0.00316 0.00057 -0.00258 -2.66633 D65 -1.06293 0.00000 0.00080 -0.00006 0.00075 -1.06218 D66 2.07431 0.00000 0.00088 -0.00020 0.00069 2.07500 D67 1.53433 0.00000 -0.00312 0.00073 -0.00240 1.53194 D68 3.13516 0.00002 0.00085 0.00009 0.00094 3.13609 D69 -0.01079 0.00001 0.00093 -0.00005 0.00087 -0.00992 D70 -1.74266 0.00000 0.00099 -0.00015 0.00086 -1.74180 D71 1.40585 0.00000 0.00146 -0.00019 0.00130 1.40715 D72 3.12752 0.00000 0.00013 0.00004 0.00016 3.12768 D73 -0.00715 0.00001 0.00060 0.00000 0.00060 -0.00655 D74 -0.00932 0.00001 0.00006 0.00018 0.00023 -0.00909 D75 3.13919 0.00001 0.00052 0.00014 0.00067 3.13986 D76 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D77 3.13509 0.00000 -0.00044 0.00006 -0.00039 3.13471 D78 -3.13509 0.00000 0.00044 -0.00007 0.00038 -3.13471 D79 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 D80 -1.40587 0.00000 -0.00147 0.00022 -0.00128 -1.40715 D81 1.74265 0.00000 -0.00098 0.00013 -0.00088 1.74178 D82 0.00714 -0.00001 -0.00062 0.00005 -0.00057 0.00657 D83 -3.12752 0.00000 -0.00013 -0.00004 -0.00016 -3.12768 D84 -3.13920 -0.00001 -0.00054 -0.00010 -0.00064 -3.13984 D85 0.00933 -0.00001 -0.00005 -0.00019 -0.00024 0.00909 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009837 0.001800 NO RMS Displacement 0.002494 0.001200 NO Predicted change in Energy=-7.065872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549321 0.255893 -0.531671 2 6 0 -2.549321 -1.077847 -0.531608 3 6 0 -3.037781 -1.867644 0.645159 4 6 0 -3.627934 -1.077783 1.773770 5 6 0 -3.627871 0.256042 1.773741 6 6 0 -3.037832 1.045806 0.645000 7 1 0 -2.192869 0.856079 -1.372463 8 1 0 -2.192881 -1.678112 -1.372349 9 1 0 -4.043298 -1.677185 2.587954 10 1 0 -4.043202 0.855517 2.587888 11 8 0 -2.965497 -3.074568 0.677841 12 8 0 -2.965149 2.252704 0.677755 13 6 0 0.810010 -0.410845 0.662077 14 1 0 0.401117 -0.410821 -0.363496 15 1 0 1.912512 -0.410784 0.568110 16 6 0 0.321633 0.771224 1.474023 17 1 0 0.502718 1.782433 1.163167 18 6 0 -0.326188 0.326540 2.575657 19 1 0 -0.778878 0.908505 3.357699 20 6 0 0.321758 -1.593038 1.473917 21 1 0 0.502944 -2.604202 1.162972 22 6 0 -0.326101 -1.148520 2.575597 23 1 0 -0.778727 -1.730602 3.357588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333740 0.000000 3 C 2.476476 1.499051 0.000000 4 C 2.873527 2.545226 1.498640 0.000000 5 C 2.545230 2.873529 2.476277 1.333825 0.000000 6 C 1.499053 2.476480 2.913450 2.476282 1.498643 7 H 1.092800 2.138730 3.493329 3.962072 3.509684 8 H 2.138730 1.092800 2.195477 3.509677 3.962074 9 H 3.962426 3.510390 2.195857 1.093026 2.138431 10 H 3.510396 3.962428 3.492947 2.138431 1.093026 11 O 3.567645 2.371258 1.209528 2.372137 3.568291 12 O 2.371260 3.567638 4.121117 3.568287 2.372139 13 C 3.626937 3.626966 4.114370 4.623420 4.623345 14 H 3.029500 3.029566 3.868557 4.609337 4.609255 15 H 4.643482 4.643524 5.160793 5.709207 5.709120 16 C 3.539880 3.960303 4.351586 4.371242 3.994224 17 H 3.810215 4.513138 5.111412 5.061221 4.445721 18 C 3.821361 4.070593 3.986728 3.676503 3.398404 19 H 4.322911 4.712406 4.490825 3.817235 3.324363 20 C 3.960306 3.539866 3.471131 3.994429 4.371334 21 H 4.513123 3.810208 3.653407 4.446030 5.061390 22 C 4.070650 3.821312 3.405428 3.398534 3.676609 23 H 4.712483 4.322839 3.532616 3.324550 3.817453 6 7 8 9 10 6 C 0.000000 7 H 2.195477 0.000000 8 H 3.493332 2.534191 0.000000 9 H 3.492952 5.052368 4.371274 0.000000 10 H 2.195858 4.371283 5.052370 2.532702 0.000000 11 O 4.121139 4.500076 2.598134 2.600551 4.500588 12 O 1.209528 2.598148 4.500070 4.500588 2.600565 13 C 4.114366 3.842100 3.842162 5.372822 5.372717 14 H 3.868487 3.058073 3.058208 5.483389 5.483270 15 H 5.160763 4.714331 4.714420 6.415233 6.415104 16 C 3.471121 3.799000 4.519276 5.127199 4.505507 17 H 3.653301 3.814937 5.066603 5.887719 4.853287 18 C 3.405553 4.399155 4.805198 4.222792 3.754486 19 H 3.532769 4.937261 5.573450 4.234942 3.354285 20 C 4.351717 4.519226 3.798931 4.505760 5.127303 21 H 5.111550 5.066496 3.814835 4.853684 5.887910 22 C 3.986948 4.805249 4.399047 3.754623 4.222932 23 H 4.491116 5.573518 4.937093 3.354491 4.235239 11 12 13 14 15 11 O 0.000000 12 O 5.327271 0.000000 13 C 4.620619 4.620234 0.000000 14 H 4.417467 4.417048 1.104080 0.000000 15 H 5.559025 5.558576 1.106499 1.775445 0.000000 16 C 5.121449 3.692122 1.514944 2.186326 2.179154 17 H 5.987864 3.533112 2.270681 2.674208 2.674287 18 C 4.704806 3.778393 2.344456 3.116295 3.096073 19 H 5.275207 3.710626 3.395825 4.120716 4.094620 20 C 3.692522 5.121265 1.514943 2.186326 2.179153 21 H 3.533650 5.987707 2.270682 2.674208 2.674290 22 C 3.778565 4.704753 2.344455 3.116297 3.096069 23 H 3.710694 5.275288 3.395824 4.120718 4.094615 16 17 18 19 20 16 C 0.000000 17 H 1.073298 0.000000 18 C 1.353150 2.191310 0.000000 19 H 2.185911 2.687417 1.074802 0.000000 20 C 2.364261 3.394572 2.306175 3.319299 0.000000 21 H 3.394572 4.386635 3.357437 4.335781 1.073298 22 C 2.306174 3.357437 1.475060 2.246784 1.353150 23 H 3.319298 4.335781 2.246785 2.639107 2.185911 21 22 23 21 H 0.000000 22 C 2.191309 0.000000 23 H 2.687414 1.074803 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.121466 -0.666948 -1.368230 2 6 0 1.121552 0.666792 -1.368214 3 6 0 1.318991 1.456616 -0.109504 4 6 0 1.626489 0.666773 1.126423 5 6 0 1.626334 -0.667052 1.126425 6 6 0 1.318859 -1.456834 -0.109550 7 1 0 0.973154 -1.267153 -2.269324 8 1 0 0.973329 1.267038 -2.269295 9 1 0 1.838324 1.266189 2.015542 10 1 0 1.838057 -1.266513 2.015540 11 8 0 1.241132 2.663546 -0.094818 12 8 0 1.240413 -2.663725 -0.094806 13 6 0 -2.424521 0.000069 -0.999803 14 1 0 -1.785453 -0.000033 -1.900128 15 1 0 -3.473826 0.000074 -1.350944 16 6 0 -2.141336 -1.181991 -0.095594 17 1 0 -2.244138 -2.193205 -0.440335 18 6 0 -1.771344 -0.737295 1.127667 19 1 0 -1.515747 -1.319250 1.994384 20 6 0 -2.141255 1.182270 -0.095804 21 1 0 -2.243983 2.193430 -0.440724 22 6 0 -1.771303 0.737765 1.127538 23 1 0 -1.515670 1.319857 1.994153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9784656 0.8018307 0.5982215 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1140702786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000708 0.000076 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.520934173989E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0001 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 -0.000008603 -0.000006779 -0.000010660 2 6 0.000012592 0.000009468 -0.000001245 3 6 -0.000024370 0.000013488 -0.000006861 4 6 0.000013477 0.000002790 0.000000549 5 6 -0.000019444 -0.000000254 -0.000016069 6 6 0.000038706 -0.000018732 0.000023307 7 1 -0.000001379 -0.000004874 0.000003275 8 1 -0.000000055 0.000004676 0.000003828 9 1 -0.000000221 0.000003095 0.000001675 10 1 0.000000551 -0.000003123 0.000002026 11 8 0.000007535 -0.000005594 0.000008006 12 8 -0.000013498 0.000006052 -0.000001979 13 6 0.000017945 -0.000000088 -0.000024676 14 1 -0.000005075 0.000000128 0.000008260 15 1 -0.000002781 0.000000024 -0.000002032 16 6 -0.000065673 -0.000047494 0.000034572 17 1 0.000031728 0.000001629 0.000001831 18 6 0.000039871 0.000103092 -0.000040698 19 1 -0.000012834 -0.000028941 0.000010805 20 6 -0.000065371 0.000047032 0.000035133 21 1 0.000032259 -0.000001276 0.000001951 22 6 0.000037171 -0.000103321 -0.000042104 23 1 -0.000012531 0.000029001 0.000011108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103321 RMS 0.000027851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049462 RMS 0.000009337 Search for a local minimum. Step number 35 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 27 28 29 30 31 32 33 34 35 DE= -1.26D-06 DEPred=-7.07D-07 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 3.5744D+00 5.2413D-02 Trust test= 1.79D+00 RLast= 1.75D-02 DXMaxT set to 2.13D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00049 0.00086 0.00139 0.00507 0.00553 Eigenvalues --- 0.00790 0.01168 0.01683 0.01882 0.02025 Eigenvalues --- 0.02054 0.02224 0.02277 0.02498 0.02772 Eigenvalues --- 0.03107 0.03191 0.03343 0.03434 0.04558 Eigenvalues --- 0.04840 0.05663 0.06474 0.06895 0.06932 Eigenvalues --- 0.07869 0.08253 0.08388 0.10259 0.13035 Eigenvalues --- 0.13625 0.13732 0.15649 0.15999 0.15999 Eigenvalues --- 0.16663 0.16766 0.22471 0.24747 0.24999 Eigenvalues --- 0.26745 0.28611 0.31558 0.32189 0.32965 Eigenvalues --- 0.33956 0.34141 0.34296 0.34738 0.35049 Eigenvalues --- 0.35121 0.35257 0.35304 0.35435 0.35465 Eigenvalues --- 0.35564 0.36009 0.39255 0.51747 0.73184 Eigenvalues --- 0.77488 0.87975 0.92229 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-3.40876112D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87528 0.28100 -0.27033 -0.04065 0.15469 Iteration 1 RMS(Cart)= 0.00212728 RMS(Int)= 0.00001422 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00001419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52040 -0.00001 0.00003 -0.00001 0.00002 2.52042 R2 2.83280 0.00000 -0.00012 0.00006 -0.00006 2.83274 R3 2.06509 -0.00001 -0.00001 0.00000 -0.00001 2.06508 R4 6.68940 0.00000 -0.00414 -0.00186 -0.00600 6.68340 R5 2.83280 0.00000 -0.00011 0.00006 -0.00005 2.83274 R6 2.06509 -0.00001 -0.00001 0.00000 -0.00001 2.06508 R7 6.68938 0.00000 -0.00414 -0.00187 -0.00601 6.68337 R8 2.83202 -0.00001 0.00004 -0.00002 0.00002 2.83204 R9 2.28568 0.00001 0.00002 -0.00002 0.00000 2.28568 R10 2.52056 -0.00001 -0.00003 -0.00003 -0.00005 2.52051 R11 2.06552 0.00000 -0.00001 0.00000 -0.00001 2.06551 R12 2.83202 -0.00001 0.00004 -0.00003 0.00002 2.83204 R13 2.06552 0.00000 -0.00001 0.00000 -0.00001 2.06551 R14 2.28568 0.00001 0.00002 -0.00002 0.00000 2.28568 R15 2.08641 -0.00001 -0.00003 0.00002 -0.00002 2.08639 R16 2.09098 0.00000 -0.00002 -0.00002 -0.00004 2.09094 R17 2.86283 0.00000 0.00003 0.00000 0.00003 2.86286 R18 2.86283 0.00000 0.00003 0.00000 0.00003 2.86286 R19 2.02824 0.00001 0.00002 0.00001 0.00002 2.02826 R20 2.55708 -0.00005 -0.00006 -0.00003 -0.00009 2.55699 R21 2.03108 0.00000 -0.00004 0.00001 -0.00002 2.03106 R22 2.78746 0.00004 0.00012 0.00010 0.00021 2.78767 R23 2.02824 0.00001 0.00002 0.00001 0.00002 2.02826 R24 2.55708 -0.00005 -0.00006 -0.00003 -0.00009 2.55699 R25 2.03108 0.00000 -0.00003 0.00001 -0.00002 2.03106 A1 2.12575 0.00000 0.00001 -0.00002 0.00000 2.12575 A2 2.15227 0.00000 -0.00019 0.00009 -0.00009 2.15218 A3 1.71687 0.00000 0.00009 0.00003 0.00013 1.71700 A4 2.00515 0.00000 0.00018 -0.00007 0.00008 2.00523 A5 1.31071 0.00000 0.00277 -0.00028 0.00248 1.31319 A6 1.66236 0.00000 -0.00257 0.00010 -0.00247 1.65990 A7 2.12575 0.00000 0.00001 -0.00001 0.00001 2.12576 A8 2.15227 0.00000 -0.00019 0.00009 -0.00009 2.15218 A9 1.71688 0.00000 0.00009 0.00004 0.00014 1.71702 A10 2.00515 0.00000 0.00018 -0.00007 0.00008 2.00523 A11 1.31073 0.00000 0.00277 -0.00024 0.00252 1.31325 A12 1.66231 0.00000 -0.00257 0.00010 -0.00247 1.65984 A13 2.02841 0.00000 0.00000 0.00001 0.00001 2.02842 A14 2.12641 0.00000 0.00010 -0.00002 0.00008 2.12649 A15 2.12834 -0.00001 -0.00010 0.00001 -0.00009 2.12825 A16 2.12588 0.00000 -0.00001 0.00001 0.00001 2.12589 A17 2.00599 0.00000 -0.00006 0.00004 -0.00002 2.00597 A18 2.15127 0.00000 0.00006 -0.00005 0.00001 2.15128 A19 2.12589 0.00000 -0.00001 0.00000 0.00000 2.12589 A20 2.15127 0.00000 0.00006 -0.00005 0.00001 2.15128 A21 2.00599 0.00000 -0.00005 0.00004 -0.00002 2.00597 A22 2.02842 0.00000 0.00000 0.00001 0.00001 2.02842 A23 2.12642 0.00000 0.00010 -0.00002 0.00008 2.12649 A24 2.12834 -0.00001 -0.00010 0.00001 -0.00009 2.12825 A25 1.86515 0.00000 0.00007 0.00001 0.00008 1.86524 A26 1.95891 0.00000 -0.00009 -0.00002 -0.00012 1.95879 A27 1.95891 0.00000 -0.00009 -0.00002 -0.00012 1.95879 A28 1.94623 0.00000 0.00006 0.00003 0.00008 1.94632 A29 1.94623 0.00000 0.00006 0.00003 0.00009 1.94632 A30 1.79033 -0.00001 -0.00003 -0.00003 -0.00002 1.79032 A31 1.41435 0.00000 0.00166 -0.00072 0.00094 1.41529 A32 1.68091 0.00001 0.00134 -0.00014 0.00120 1.68211 A33 1.59596 0.00000 -0.00294 0.00103 -0.00190 1.59406 A34 2.12412 -0.00001 -0.00015 -0.00006 -0.00016 2.12396 A35 1.91161 0.00001 0.00003 0.00004 0.00004 1.91165 A36 2.24745 0.00000 0.00012 0.00002 0.00012 2.24757 A37 2.23454 0.00004 0.00018 0.00016 0.00033 2.23487 A38 1.90558 0.00000 -0.00002 -0.00002 -0.00003 1.90556 A39 2.14304 -0.00003 -0.00016 -0.00013 -0.00031 2.14273 A40 1.41438 0.00000 0.00166 -0.00073 0.00093 1.41531 A41 1.68092 0.00001 0.00134 -0.00014 0.00120 1.68211 A42 1.59593 0.00000 -0.00294 0.00104 -0.00189 1.59404 A43 2.12412 -0.00001 -0.00015 -0.00006 -0.00016 2.12396 A44 1.91161 0.00001 0.00003 0.00004 0.00004 1.91165 A45 2.24744 0.00000 0.00012 0.00002 0.00013 2.24757 A46 1.90558 0.00000 -0.00002 -0.00003 -0.00003 1.90556 A47 2.14304 -0.00003 -0.00016 -0.00013 -0.00030 2.14273 A48 2.23454 0.00004 0.00018 0.00016 0.00033 2.23487 D1 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D2 -3.13411 0.00000 -0.00016 0.00016 0.00000 -3.13411 D3 -1.35456 0.00000 -0.00331 0.00034 -0.00297 -1.35753 D4 3.13406 0.00000 0.00016 -0.00005 0.00011 3.13417 D5 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D6 1.77954 0.00000 -0.00315 0.00020 -0.00294 1.77660 D7 1.35445 0.00000 0.00331 -0.00023 0.00308 1.35753 D8 -1.77962 0.00000 0.00315 -0.00015 0.00300 -1.77662 D9 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D10 -0.08353 -0.00001 0.00022 -0.00008 0.00014 -0.08339 D11 3.06395 0.00000 0.00026 0.00031 0.00057 3.06452 D12 3.06496 0.00000 0.00007 0.00005 0.00012 3.06508 D13 -0.07075 0.00001 0.00011 0.00044 0.00055 -0.07020 D14 -1.66657 -0.00001 -0.00159 0.00005 -0.00154 -1.66811 D15 1.48091 0.00000 -0.00155 0.00044 -0.00111 1.47980 D16 0.68378 0.00000 -0.00011 0.00000 -0.00006 0.68372 D17 2.79887 -0.00001 -0.00025 -0.00007 -0.00033 2.79854 D18 -1.22812 0.00000 -0.00046 0.00011 -0.00037 -1.22849 D19 2.79204 0.00000 -0.00005 -0.00003 -0.00005 2.79199 D20 -1.37605 -0.00001 -0.00019 -0.00010 -0.00032 -1.37637 D21 0.88015 -0.00001 -0.00040 0.00007 -0.00036 0.87978 D22 -1.49475 0.00001 0.00066 -0.00012 0.00060 -1.49416 D23 0.62034 0.00000 0.00052 -0.00019 0.00032 0.62067 D24 2.87654 0.00000 0.00031 -0.00002 0.00029 2.87682 D25 0.08367 0.00000 -0.00021 -0.00015 -0.00036 0.08331 D26 -3.06438 0.00000 -0.00025 0.00023 -0.00003 -3.06440 D27 -3.06485 0.00000 -0.00007 -0.00022 -0.00029 -3.06514 D28 0.07029 0.00000 -0.00011 0.00015 0.00004 0.07033 D29 1.66673 0.00000 0.00159 -0.00024 0.00135 1.66809 D30 -1.48131 0.00001 0.00155 0.00013 0.00169 -1.47962 D31 -0.68357 0.00000 0.00011 -0.00009 -0.00002 -0.68359 D32 -2.79866 0.00001 0.00024 -0.00001 0.00025 -2.79841 D33 1.22833 0.00000 0.00046 -0.00019 0.00029 1.22862 D34 -2.79182 0.00000 0.00005 -0.00006 -0.00004 -2.79186 D35 1.37627 0.00001 0.00019 0.00001 0.00024 1.37650 D36 -0.87992 0.00001 0.00040 -0.00016 0.00027 -0.87965 D37 1.49496 -0.00001 -0.00066 0.00004 -0.00068 1.49428 D38 -0.62014 0.00000 -0.00052 0.00011 -0.00041 -0.62055 D39 -2.87633 0.00000 -0.00031 -0.00007 -0.00037 -2.87670 D40 -0.08374 0.00000 0.00021 0.00022 0.00044 -0.08330 D41 3.06717 0.00000 0.00019 0.00012 0.00031 3.06748 D42 3.06431 0.00000 0.00025 -0.00015 0.00011 3.06442 D43 -0.06797 0.00000 0.00023 -0.00025 -0.00002 -0.06799 D44 0.00017 -0.00001 0.00000 -0.00023 -0.00023 -0.00007 D45 -3.13152 0.00000 -0.00003 -0.00007 -0.00010 -3.13163 D46 3.13166 0.00000 0.00003 -0.00012 -0.00009 3.13157 D47 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D48 0.08348 0.00001 -0.00022 0.00016 -0.00006 0.08341 D49 -3.06401 0.00000 -0.00025 -0.00024 -0.00049 -3.06450 D50 -3.06725 0.00000 -0.00019 0.00001 -0.00018 -3.06743 D51 0.06845 -0.00001 -0.00023 -0.00039 -0.00061 0.06784 D52 0.57417 0.00000 0.00204 -0.00088 0.00116 0.57533 D53 -1.02997 -0.00001 -0.00057 -0.00029 -0.00085 -1.03082 D54 2.11604 0.00000 -0.00052 -0.00003 -0.00055 2.11549 D55 2.66630 0.00000 0.00212 -0.00087 0.00125 2.66755 D56 1.06217 -0.00001 -0.00049 -0.00027 -0.00077 1.06140 D57 -2.07501 0.00000 -0.00044 -0.00002 -0.00046 -2.07547 D58 -1.53197 0.00000 0.00220 -0.00083 0.00138 -1.53059 D59 -3.13610 -0.00001 -0.00040 -0.00024 -0.00064 -3.13674 D60 0.00991 0.00000 -0.00035 0.00002 -0.00033 0.00958 D61 -0.57419 0.00000 -0.00204 0.00089 -0.00115 -0.57534 D62 1.02996 0.00001 0.00057 0.00030 0.00086 1.03082 D63 -2.11605 0.00000 0.00052 0.00005 0.00056 -2.11549 D64 -2.66633 0.00000 -0.00212 0.00088 -0.00123 -2.66757 D65 -1.06218 0.00001 0.00049 0.00028 0.00077 -1.06140 D66 2.07500 0.00000 0.00044 0.00003 0.00047 2.07547 D67 1.53194 0.00000 -0.00220 0.00084 -0.00137 1.53057 D68 3.13609 0.00001 0.00040 0.00024 0.00064 3.13674 D69 -0.00992 0.00000 0.00035 -0.00001 0.00034 -0.00957 D70 -1.74180 0.00000 0.00079 -0.00034 0.00046 -1.74133 D71 1.40715 0.00000 0.00093 -0.00042 0.00053 1.40768 D72 3.12768 0.00000 0.00009 0.00006 0.00014 3.12783 D73 -0.00655 0.00000 0.00023 -0.00002 0.00021 -0.00634 D74 -0.00909 0.00001 0.00015 0.00033 0.00048 -0.00862 D75 3.13986 0.00001 0.00029 0.00025 0.00054 3.14040 D76 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D77 3.13471 0.00000 -0.00013 0.00007 -0.00007 3.13464 D78 -3.13471 0.00000 0.00013 -0.00006 0.00008 -3.13464 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 -1.40715 0.00000 -0.00093 0.00040 -0.00055 -1.40770 D81 1.74178 0.00000 -0.00079 0.00035 -0.00045 1.74132 D82 0.00657 0.00000 -0.00023 -0.00001 -0.00024 0.00634 D83 -3.12768 0.00000 -0.00009 -0.00006 -0.00014 -3.12783 D84 -3.13984 -0.00001 -0.00029 -0.00028 -0.00057 -3.14041 D85 0.00909 -0.00001 -0.00015 -0.00033 -0.00047 0.00862 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008430 0.001800 NO RMS Displacement 0.002126 0.001200 NO Predicted change in Energy=-1.304921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547519 0.255934 -0.528955 2 6 0 -2.547520 -1.077816 -0.528921 3 6 0 -3.038556 -1.867634 0.646725 4 6 0 -3.630759 -1.077778 1.774281 5 6 0 -3.630773 0.256020 1.774237 6 6 0 -3.038508 1.045811 0.646669 7 1 0 -2.189291 0.856056 -1.369032 8 1 0 -2.189282 -1.677982 -1.368961 9 1 0 -4.047644 -1.677203 2.587665 10 1 0 -4.047663 0.855491 2.587584 11 8 0 -2.966410 -3.074562 0.679606 12 8 0 -2.966462 2.252748 0.679437 13 6 0 0.811564 -0.410889 0.660826 14 1 0 0.403246 -0.410865 -0.364966 15 1 0 1.914105 -0.410859 0.567569 16 6 0 0.322568 0.771207 1.472389 17 1 0 0.504508 1.782367 1.161827 18 6 0 -0.326484 0.326604 2.573271 19 1 0 -0.780065 0.908309 3.354974 20 6 0 0.322626 -1.593063 1.472312 21 1 0 0.504618 -2.604193 1.161684 22 6 0 -0.326451 -1.148565 2.573221 23 1 0 -0.780004 -1.730343 3.354885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333750 0.000000 3 C 2.476465 1.499023 0.000000 4 C 2.873516 2.545220 1.498652 0.000000 5 C 2.545218 2.873515 2.476269 1.333797 0.000000 6 C 1.499022 2.476463 2.913444 2.476267 1.498652 7 H 1.092796 2.138685 3.493281 3.962065 3.509708 8 H 2.138685 1.092795 2.195501 3.509711 3.962064 9 H 3.962413 3.510376 2.195853 1.093022 2.138410 10 H 3.510374 3.962412 3.492942 2.138410 1.093022 11 O 3.567673 2.371286 1.209529 2.372092 3.568244 12 O 2.371285 3.567674 4.121142 3.568245 2.372091 13 C 3.625420 3.625429 4.116518 4.628040 4.628046 14 H 3.029608 3.029641 3.871911 4.614580 4.614567 15 H 4.642528 4.642545 5.163072 5.713708 5.713707 16 C 3.536705 3.957466 4.352282 4.374778 3.998179 17 H 3.808360 4.511558 5.112840 5.065171 4.450318 18 C 3.815993 4.065587 3.985172 3.678167 3.400260 19 H 4.316757 4.706722 4.487901 3.817014 3.324267 20 C 3.957473 3.536687 3.471963 3.998245 4.374886 21 H 4.511555 3.808349 3.655377 4.450456 5.065323 22 C 4.065619 3.815945 3.403522 3.400260 3.678285 23 H 4.706763 4.316695 3.529028 3.324298 3.817194 6 7 8 9 10 6 C 0.000000 7 H 2.195501 0.000000 8 H 3.493279 2.534038 0.000000 9 H 3.492940 5.052358 4.371316 0.000000 10 H 2.195853 4.371311 5.052358 2.532694 0.000000 11 O 4.121135 4.500065 2.598266 2.600455 4.500534 12 O 1.209529 2.598263 4.500065 4.500533 2.600451 13 C 4.116459 3.838047 3.838051 5.378491 5.378495 14 H 3.871819 3.055239 3.055289 5.489268 5.489244 15 H 5.162996 4.710983 4.711002 6.420815 6.420809 16 C 3.471895 3.793457 4.514553 5.131989 4.511063 17 H 3.655252 3.810493 5.063142 5.892684 4.859439 18 C 3.403547 4.392280 4.798915 4.226403 3.758604 19 H 3.529078 4.929998 5.566899 4.236828 3.356915 20 C 4.352306 4.514548 3.793379 4.511137 5.132122 21 H 5.112877 5.063101 3.810398 4.859611 5.892866 22 C 3.985241 4.798962 4.392178 3.758583 4.226567 23 H 4.488019 5.566951 4.929861 3.356922 4.237085 11 12 13 14 15 11 O 0.000000 12 O 5.327309 0.000000 13 C 4.622617 4.622639 0.000000 14 H 4.420519 4.420469 1.104071 0.000000 15 H 5.561231 5.561228 1.106478 1.775477 0.000000 16 C 5.122091 3.693434 1.514960 2.186247 2.179213 17 H 5.989120 3.535759 2.270608 2.674251 2.674013 18 C 4.703521 3.777052 2.344461 3.116024 3.096277 19 H 5.272661 3.707607 3.395880 4.120485 4.094921 20 C 3.693369 5.122208 1.514960 2.186248 2.179214 21 H 3.535771 5.989227 2.270607 2.674253 2.674013 22 C 3.776854 4.703722 2.344461 3.116023 3.096279 23 H 3.707346 5.272915 3.395880 4.120485 4.094923 16 17 18 19 20 16 C 0.000000 17 H 1.073311 0.000000 18 C 1.353101 2.191339 0.000000 19 H 2.186029 2.687750 1.074791 0.000000 20 C 2.364270 3.394556 2.306204 3.319218 0.000000 21 H 3.394556 4.386561 3.357511 4.335735 1.073310 22 C 2.306205 3.357512 1.475169 2.246694 1.353101 23 H 3.319219 4.335736 2.246694 2.638652 2.186029 21 22 23 21 H 0.000000 22 C 2.191339 0.000000 23 H 2.687750 1.074791 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.115697 -0.666823 -1.369063 2 6 0 1.115601 0.666927 -1.369071 3 6 0 1.318757 1.456798 -0.111334 4 6 0 1.631615 0.667001 1.123292 5 6 0 1.631728 -0.666796 1.123294 6 6 0 1.318920 -1.456647 -0.111309 7 1 0 0.963384 -1.266983 -2.269513 8 1 0 0.963188 1.267055 -2.269526 9 1 0 1.847194 1.266469 2.011471 10 1 0 1.847402 -1.266225 2.011476 11 8 0 1.240850 2.663721 -0.096230 12 8 0 1.241298 -2.663589 -0.096215 13 6 0 -2.428311 -0.000226 -0.995804 14 1 0 -1.791944 -0.000236 -1.898029 15 1 0 -3.478671 -0.000338 -1.343709 16 6 0 -2.142066 -1.182275 -0.092517 17 1 0 -2.246463 -2.193453 -0.436924 18 6 0 -1.767789 -0.737609 1.129396 19 1 0 -1.509056 -1.319269 1.995365 20 6 0 -2.142263 1.181995 -0.092679 21 1 0 -2.246832 2.193108 -0.437225 22 6 0 -1.767908 0.737560 1.129293 23 1 0 -1.509271 1.319383 1.995183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9787824 0.8017903 0.5980764 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1189329463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001047 -0.000076 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.520921896452E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0001 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 0.000002353 -0.000018726 -0.000014928 2 6 -0.000005876 0.000017850 -0.000018548 3 6 0.000011707 0.000007878 0.000021031 4 6 -0.000002505 -0.000026064 -0.000008451 5 6 0.000009684 0.000025317 -0.000002419 6 6 -0.000011666 -0.000006177 0.000010008 7 1 0.000001121 0.000003124 0.000007119 8 1 0.000000320 -0.000003125 0.000006719 9 1 -0.000002831 0.000000983 0.000003516 10 1 -0.000003028 -0.000001003 0.000003392 11 8 -0.000002066 -0.000007083 -0.000004819 12 8 0.000005450 0.000006893 -0.000001236 13 6 0.000011737 0.000000065 -0.000004654 14 1 -0.000000261 -0.000000067 -0.000002364 15 1 -0.000000963 -0.000000014 -0.000001258 16 6 -0.000028761 -0.000023188 0.000008952 17 1 0.000011358 0.000001084 0.000004309 18 6 0.000015678 0.000021978 -0.000012840 19 1 -0.000005103 -0.000006162 0.000002961 20 6 -0.000028867 0.000023412 0.000008782 21 1 0.000011173 -0.000001247 0.000004228 22 6 0.000016587 -0.000021878 -0.000012292 23 1 -0.000005239 0.000006149 0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028867 RMS 0.000011619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019956 RMS 0.000004057 Search for a local minimum. Step number 36 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 27 28 29 30 31 32 33 34 35 36 DE= -1.23D-07 DEPred=-1.30D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 1.32D-02 DXMaxT set to 2.13D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00050 0.00106 0.00118 0.00517 0.00555 Eigenvalues --- 0.00710 0.01201 0.01694 0.01879 0.02053 Eigenvalues --- 0.02091 0.02262 0.02315 0.02540 0.02772 Eigenvalues --- 0.03109 0.03186 0.03290 0.03460 0.04550 Eigenvalues --- 0.04750 0.05647 0.06535 0.06896 0.06933 Eigenvalues --- 0.07867 0.08251 0.08382 0.10278 0.12145 Eigenvalues --- 0.13618 0.13714 0.15542 0.15999 0.15999 Eigenvalues --- 0.16442 0.16764 0.22471 0.24835 0.24999 Eigenvalues --- 0.26736 0.28612 0.31551 0.32190 0.32909 Eigenvalues --- 0.33977 0.34141 0.34295 0.34696 0.35104 Eigenvalues --- 0.35121 0.35256 0.35258 0.35435 0.35465 Eigenvalues --- 0.35549 0.36061 0.39254 0.52097 0.73280 Eigenvalues --- 0.76722 0.87623 0.92230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-5.77161426D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90737 0.18831 -0.14498 0.03220 0.01711 Iteration 1 RMS(Cart)= 0.00055902 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52042 -0.00001 0.00000 -0.00002 -0.00002 2.52041 R2 2.83274 0.00001 -0.00001 0.00003 0.00002 2.83276 R3 2.06508 0.00000 -0.00001 0.00000 -0.00001 2.06507 R4 6.68340 0.00000 -0.00056 -0.00004 -0.00060 6.68280 R5 2.83274 0.00001 -0.00002 0.00003 0.00001 2.83276 R6 2.06508 0.00000 -0.00001 0.00000 -0.00001 2.06507 R7 6.68337 0.00000 -0.00056 -0.00004 -0.00060 6.68277 R8 2.83204 0.00000 0.00001 -0.00002 0.00000 2.83204 R9 2.28568 0.00001 0.00001 0.00000 0.00001 2.28568 R10 2.52051 0.00002 0.00000 0.00003 0.00003 2.52054 R11 2.06551 0.00000 0.00000 0.00000 0.00000 2.06552 R12 2.83204 0.00000 0.00001 -0.00002 0.00000 2.83204 R13 2.06551 0.00000 0.00000 0.00000 0.00000 2.06552 R14 2.28568 0.00001 0.00001 0.00000 0.00001 2.28568 R15 2.08639 0.00000 -0.00002 0.00003 0.00001 2.08640 R16 2.09094 0.00000 0.00001 -0.00003 -0.00001 2.09093 R17 2.86286 0.00000 0.00001 -0.00001 0.00000 2.86286 R18 2.86286 0.00000 0.00001 -0.00001 0.00000 2.86286 R19 2.02826 0.00000 0.00001 0.00000 0.00001 2.02827 R20 2.55699 -0.00002 -0.00002 -0.00001 -0.00003 2.55696 R21 2.03106 0.00000 0.00000 0.00000 0.00001 2.03107 R22 2.78767 0.00000 0.00004 -0.00001 0.00003 2.78770 R23 2.02826 0.00000 0.00001 0.00000 0.00001 2.02827 R24 2.55699 -0.00002 -0.00002 -0.00001 -0.00003 2.55696 R25 2.03106 0.00000 0.00000 0.00000 0.00001 2.03107 A1 2.12575 0.00000 -0.00002 0.00000 -0.00001 2.12574 A2 2.15218 0.00000 -0.00002 0.00005 0.00003 2.15221 A3 1.71700 0.00000 0.00001 0.00000 0.00001 1.71701 A4 2.00523 0.00000 0.00004 -0.00006 -0.00002 2.00521 A5 1.31319 0.00000 0.00024 -0.00015 0.00009 1.31329 A6 1.65990 0.00000 -0.00026 0.00009 -0.00016 1.65973 A7 2.12576 0.00000 -0.00002 0.00000 -0.00001 2.12574 A8 2.15218 0.00000 -0.00002 0.00005 0.00003 2.15221 A9 1.71702 0.00000 0.00001 0.00000 0.00001 1.71702 A10 2.00523 0.00000 0.00004 -0.00006 -0.00002 2.00521 A11 1.31325 0.00000 0.00023 -0.00015 0.00008 1.31333 A12 1.65984 0.00000 -0.00026 0.00010 -0.00016 1.65968 A13 2.02842 0.00000 -0.00001 0.00000 0.00000 2.02842 A14 2.12649 -0.00001 0.00003 -0.00003 0.00000 2.12650 A15 2.12825 0.00000 -0.00002 0.00002 0.00000 2.12825 A16 2.12589 0.00000 -0.00002 0.00000 -0.00002 2.12587 A17 2.00597 0.00000 0.00001 0.00002 0.00003 2.00600 A18 2.15128 0.00000 0.00001 -0.00002 -0.00001 2.15127 A19 2.12589 0.00000 -0.00002 0.00000 -0.00002 2.12587 A20 2.15128 0.00000 0.00001 -0.00002 -0.00001 2.15127 A21 2.00597 0.00000 0.00001 0.00002 0.00003 2.00600 A22 2.02842 0.00000 -0.00001 0.00000 0.00000 2.02842 A23 2.12649 -0.00001 0.00003 -0.00003 0.00000 2.12650 A24 2.12825 0.00000 -0.00002 0.00002 0.00000 2.12825 A25 1.86524 0.00000 0.00003 -0.00001 0.00002 1.86526 A26 1.95879 0.00000 0.00000 -0.00001 -0.00002 1.95877 A27 1.95879 0.00000 0.00000 -0.00001 -0.00002 1.95877 A28 1.94632 0.00000 -0.00001 0.00004 0.00003 1.94635 A29 1.94632 0.00000 -0.00001 0.00004 0.00003 1.94635 A30 1.79032 -0.00001 -0.00001 -0.00004 -0.00005 1.79027 A31 1.41529 0.00000 0.00056 -0.00007 0.00049 1.41578 A32 1.68211 0.00000 0.00035 0.00009 0.00044 1.68255 A33 1.59406 0.00000 -0.00089 0.00010 -0.00079 1.59327 A34 2.12396 0.00000 -0.00003 -0.00002 -0.00005 2.12391 A35 1.91165 0.00001 0.00001 0.00003 0.00004 1.91169 A36 2.24757 0.00000 0.00001 -0.00001 0.00001 2.24757 A37 2.23487 0.00001 0.00006 0.00003 0.00009 2.23496 A38 1.90556 0.00000 -0.00001 -0.00001 -0.00002 1.90554 A39 2.14273 -0.00001 -0.00006 -0.00001 -0.00007 2.14266 A40 1.41531 0.00000 0.00056 -0.00006 0.00049 1.41580 A41 1.68211 0.00000 0.00035 0.00009 0.00044 1.68255 A42 1.59404 0.00000 -0.00090 0.00010 -0.00079 1.59324 A43 2.12396 0.00000 -0.00003 -0.00002 -0.00005 2.12391 A44 1.91165 0.00000 0.00001 0.00003 0.00004 1.91169 A45 2.24757 0.00000 0.00001 -0.00001 0.00000 2.24757 A46 1.90556 0.00000 -0.00001 -0.00001 -0.00002 1.90554 A47 2.14273 -0.00001 -0.00006 -0.00001 -0.00007 2.14266 A48 2.23487 0.00001 0.00006 0.00003 0.00009 2.23496 D1 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00000 D2 -3.13411 0.00000 0.00002 0.00004 0.00006 -3.13406 D3 -1.35753 0.00000 -0.00029 0.00017 -0.00013 -1.35766 D4 3.13417 0.00000 -0.00004 -0.00006 -0.00010 3.13406 D5 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D6 1.77660 0.00000 -0.00032 0.00012 -0.00020 1.77640 D7 1.35753 0.00000 0.00027 -0.00019 0.00008 1.35761 D8 -1.77662 0.00000 0.00031 -0.00014 0.00017 -1.77645 D9 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 D10 -0.08339 0.00000 -0.00051 0.00009 -0.00042 -0.08382 D11 3.06452 0.00000 -0.00057 0.00005 -0.00052 3.06400 D12 3.06508 0.00000 -0.00049 0.00013 -0.00036 3.06472 D13 -0.07020 0.00000 -0.00055 0.00009 -0.00046 -0.07066 D14 -1.66811 0.00000 -0.00068 0.00018 -0.00050 -1.66861 D15 1.47980 0.00000 -0.00074 0.00014 -0.00059 1.47920 D16 0.68372 0.00000 -0.00001 0.00003 0.00002 0.68374 D17 2.79854 0.00000 -0.00006 -0.00001 -0.00006 2.79848 D18 -1.22849 0.00000 -0.00014 0.00001 -0.00013 -1.22862 D19 2.79199 0.00000 -0.00002 0.00003 0.00001 2.79200 D20 -1.37637 0.00000 -0.00007 -0.00001 -0.00008 -1.37645 D21 0.87978 0.00000 -0.00016 0.00001 -0.00015 0.87963 D22 -1.49416 0.00000 0.00008 -0.00005 0.00003 -1.49413 D23 0.62067 0.00000 0.00003 -0.00009 -0.00006 0.62061 D24 2.87682 0.00000 -0.00006 -0.00007 -0.00013 2.87669 D25 0.08331 0.00000 0.00056 -0.00005 0.00051 0.08382 D26 -3.06440 0.00000 0.00048 -0.00014 0.00034 -3.06406 D27 -3.06514 0.00000 0.00052 -0.00010 0.00043 -3.06472 D28 0.07033 0.00000 0.00044 -0.00018 0.00026 0.07059 D29 1.66809 0.00000 0.00072 -0.00015 0.00057 1.66866 D30 -1.47962 0.00000 0.00064 -0.00024 0.00040 -1.47922 D31 -0.68359 0.00000 0.00002 -0.00001 0.00001 -0.68358 D32 -2.79841 0.00000 0.00007 0.00002 0.00009 -2.79832 D33 1.22862 0.00000 0.00016 0.00001 0.00017 1.22879 D34 -2.79186 0.00000 0.00004 -0.00001 0.00003 -2.79183 D35 1.37650 0.00000 0.00009 0.00002 0.00011 1.37661 D36 -0.87965 0.00000 0.00018 0.00001 0.00018 -0.87947 D37 1.49428 0.00000 -0.00006 0.00007 0.00001 1.49428 D38 -0.62055 0.00000 -0.00001 0.00010 0.00009 -0.62046 D39 -2.87670 0.00000 0.00008 0.00008 0.00016 -2.87654 D40 -0.08330 0.00000 -0.00057 0.00003 -0.00053 -0.08383 D41 3.06748 0.00000 -0.00056 0.00006 -0.00050 3.06698 D42 3.06442 0.00000 -0.00049 0.00012 -0.00037 3.06405 D43 -0.06799 0.00000 -0.00048 0.00015 -0.00033 -0.06832 D44 -0.00007 0.00000 0.00004 0.00004 0.00008 0.00001 D45 -3.13163 0.00000 0.00001 0.00002 0.00003 -3.13160 D46 3.13157 0.00000 0.00003 0.00002 0.00004 3.13161 D47 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D48 0.08341 0.00000 0.00050 -0.00010 0.00040 0.08381 D49 -3.06450 0.00000 0.00056 -0.00006 0.00050 -3.06401 D50 -3.06743 0.00000 0.00053 -0.00008 0.00045 -3.06698 D51 0.06784 0.00000 0.00059 -0.00004 0.00055 0.06838 D52 0.57533 0.00000 0.00069 -0.00013 0.00056 0.57589 D53 -1.03082 0.00000 -0.00007 -0.00019 -0.00026 -1.03108 D54 2.11549 0.00000 -0.00007 -0.00005 -0.00012 2.11538 D55 2.66755 0.00000 0.00073 -0.00013 0.00060 2.66815 D56 1.06140 0.00000 -0.00004 -0.00019 -0.00023 1.06118 D57 -2.07547 0.00000 -0.00004 -0.00005 -0.00008 -2.07555 D58 -1.53059 0.00000 0.00071 -0.00009 0.00062 -1.52997 D59 -3.13674 0.00000 -0.00005 -0.00015 -0.00020 -3.13694 D60 0.00958 0.00000 -0.00005 0.00000 -0.00006 0.00952 D61 -0.57534 0.00000 -0.00070 0.00013 -0.00057 -0.57591 D62 1.03082 0.00000 0.00007 0.00019 0.00026 1.03108 D63 -2.11549 0.00000 0.00007 0.00005 0.00011 -2.11538 D64 -2.66757 0.00000 -0.00073 0.00013 -0.00060 -2.66817 D65 -1.06140 0.00000 0.00003 0.00019 0.00022 -1.06118 D66 2.07547 0.00000 0.00003 0.00004 0.00008 2.07555 D67 1.53057 0.00000 -0.00071 0.00008 -0.00063 1.52995 D68 3.13674 0.00000 0.00005 0.00015 0.00020 3.13694 D69 -0.00957 0.00000 0.00005 0.00000 0.00005 -0.00952 D70 -1.74133 0.00000 0.00028 0.00000 0.00028 -1.74105 D71 1.40768 0.00000 0.00031 -0.00003 0.00028 1.40796 D72 3.12783 0.00000 0.00001 0.00003 0.00004 3.12787 D73 -0.00634 0.00000 0.00004 0.00000 0.00004 -0.00630 D74 -0.00862 0.00000 0.00001 0.00019 0.00020 -0.00841 D75 3.14040 0.00000 0.00004 0.00016 0.00020 3.14060 D76 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 3.13464 0.00000 -0.00002 0.00003 0.00001 3.13465 D78 -3.13464 0.00000 0.00002 -0.00003 -0.00001 -3.13465 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.40770 0.00000 -0.00031 0.00003 -0.00027 -1.40797 D81 1.74132 0.00000 -0.00028 0.00000 -0.00029 1.74104 D82 0.00634 0.00000 -0.00003 0.00000 -0.00003 0.00630 D83 -3.12783 0.00000 -0.00001 -0.00003 -0.00005 -3.12787 D84 -3.14041 0.00000 -0.00003 -0.00016 -0.00019 -3.14060 D85 0.00862 0.00000 -0.00001 -0.00019 -0.00020 0.00841 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002248 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.728543D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547514 0.255917 -0.528545 2 6 0 -2.547517 -1.077824 -0.528501 3 6 0 -3.038415 -1.867619 0.647228 4 6 0 -3.631092 -1.077781 1.774545 5 6 0 -3.631080 0.256031 1.774505 6 6 0 -3.038405 1.045792 0.647133 7 1 0 -2.189312 0.856057 -1.368611 8 1 0 -2.189315 -1.678021 -1.368526 9 1 0 -4.048308 -1.677191 2.587773 10 1 0 -4.048288 0.855497 2.587696 11 8 0 -2.965954 -3.074526 0.680276 12 8 0 -2.965879 2.252697 0.680129 13 6 0 0.812215 -0.410874 0.660714 14 1 0 0.404436 -0.410849 -0.365297 15 1 0 1.914799 -0.410832 0.568060 16 6 0 0.322720 0.771191 1.472023 17 1 0 0.505004 1.782350 1.161642 18 6 0 -0.327030 0.326607 2.572482 19 1 0 -0.781144 0.908243 3.353931 20 6 0 0.322801 -1.593034 1.471934 21 1 0 0.505155 -2.604157 1.161477 22 6 0 -0.326978 -1.148577 2.572426 23 1 0 -0.781053 -1.730303 3.353832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333742 0.000000 3 C 2.476456 1.499031 0.000000 4 C 2.873520 2.545222 1.498650 0.000000 5 C 2.545222 2.873520 2.476267 1.333813 0.000000 6 C 1.499031 2.476455 2.913411 2.476267 1.498650 7 H 1.092789 2.138690 3.493279 3.962056 3.509688 8 H 2.138690 1.092789 2.195492 3.509687 3.962057 9 H 3.962414 3.510381 2.195874 1.093024 2.138418 10 H 3.510381 3.962415 3.492939 2.138418 1.093024 11 O 3.567660 2.371297 1.209532 2.372093 3.568241 12 O 2.371297 3.567658 4.121085 3.568240 2.372093 13 C 3.625842 3.625859 4.116994 4.629077 4.629056 14 H 3.030715 3.030762 3.873062 4.616190 4.616153 15 H 4.643203 4.643231 5.163606 5.714660 5.714630 16 C 3.536386 3.957173 4.352107 4.375254 3.998677 17 H 3.808490 4.511659 5.112995 5.065895 4.451117 18 C 3.814697 4.064368 3.984074 3.677749 3.399779 19 H 4.314999 4.705084 4.486304 3.815882 3.322966 20 C 3.957177 3.536369 3.471788 3.998791 4.375359 21 H 4.511650 3.808480 3.655657 4.451316 5.066055 22 C 4.064408 3.814649 3.402249 3.399823 3.677865 23 H 4.705136 4.314931 3.527073 3.323049 3.816078 6 7 8 9 10 6 C 0.000000 7 H 2.195492 0.000000 8 H 3.493278 2.534078 0.000000 9 H 3.492939 5.052345 4.371288 0.000000 10 H 2.195874 4.371288 5.052345 2.532688 0.000000 11 O 4.121088 4.500066 2.598266 2.600496 4.500531 12 O 1.209532 2.598268 4.500065 4.500531 2.600498 13 C 4.116957 3.838285 3.838315 5.379758 5.379725 14 H 3.872980 3.056013 3.056098 5.491008 5.490952 15 H 5.163549 4.711627 4.711675 6.421958 6.421910 16 C 3.471745 3.792981 4.514164 5.132773 4.511934 17 H 3.655542 3.810451 5.063129 5.893634 4.860572 18 C 3.402316 4.390970 4.797727 4.226506 3.758686 19 H 3.527167 4.928292 5.565367 4.236251 3.356208 20 C 4.352172 4.514139 3.792910 4.512070 5.132899 21 H 5.113071 5.063060 3.810356 4.860823 5.893823 22 C 3.984200 4.797772 4.390867 3.758718 4.226665 23 H 4.486486 5.565422 4.928144 3.356281 4.236526 11 12 13 14 15 11 O 0.000000 12 O 5.327223 0.000000 13 C 4.622768 4.622659 0.000000 14 H 4.421304 4.421132 1.104076 0.000000 15 H 5.561440 5.561291 1.106471 1.775487 0.000000 16 C 5.121697 3.692809 1.514960 2.186239 2.179230 17 H 5.989033 3.535549 2.270581 2.674281 2.673932 18 C 4.702348 3.775492 2.344485 3.115995 3.096340 19 H 5.271079 3.705380 3.395921 4.120468 4.095015 20 C 3.692893 5.121719 1.514960 2.186239 2.179230 21 H 3.535732 5.989056 2.270581 2.674282 2.673932 22 C 3.775408 4.702473 2.344485 3.115996 3.096339 23 H 3.705217 5.271284 3.395921 4.120469 4.095015 16 17 18 19 20 16 C 0.000000 17 H 1.073316 0.000000 18 C 1.353085 2.191332 0.000000 19 H 2.186064 2.687819 1.074794 0.000000 20 C 2.364225 3.394509 2.306189 3.319185 0.000000 21 H 3.394509 4.386507 3.357505 4.335708 1.073315 22 C 2.306189 3.357506 1.475185 2.246670 1.353085 23 H 3.319186 4.335709 2.246670 2.638546 2.186064 21 22 23 21 H 0.000000 22 C 2.191331 0.000000 23 H 2.687819 1.074794 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.114875 -0.666859 -1.369372 2 6 0 1.114837 0.666883 -1.369372 3 6 0 1.318579 1.456724 -0.111701 4 6 0 1.632609 0.666934 1.122628 5 6 0 1.632638 -0.666879 1.122631 6 6 0 1.318659 -1.456687 -0.111700 7 1 0 0.962053 -1.267031 -2.269719 8 1 0 0.961977 1.267047 -2.269719 9 1 0 1.849070 1.266378 2.010611 10 1 0 1.849129 -1.266310 2.010614 11 8 0 1.240387 2.663630 -0.096466 12 8 0 1.240473 -2.663593 -0.096452 13 6 0 -2.429401 -0.000138 -0.994786 14 1 0 -1.794014 -0.000178 -1.897707 15 1 0 -3.480138 -0.000215 -1.341527 16 6 0 -2.142158 -1.182167 -0.091789 17 1 0 -2.247170 -2.193339 -0.436040 18 6 0 -1.766399 -0.737534 1.129663 19 1 0 -1.506629 -1.319135 1.995367 20 6 0 -2.142271 1.182058 -0.091972 21 1 0 -2.247380 2.193167 -0.436379 22 6 0 -1.766471 0.737651 1.129549 23 1 0 -1.506756 1.319411 1.995163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9788770 0.8019257 0.5981304 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.1299747686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\moex2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000235 0.000024 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RPM6) = 0.520920140843E-02 A.U. after 9 cycles NFock= 8 Conv=0.76D-08 -V/T= 1.0001 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 -0.000001723 -0.000006735 -0.000009154 2 6 0.000000430 0.000006888 -0.000008265 3 6 -0.000006204 0.000002039 0.000008929 4 6 0.000004040 -0.000005503 -0.000002787 5 6 0.000000512 0.000005666 -0.000004598 6 6 0.000000574 -0.000002513 0.000012135 7 1 0.000000772 0.000002980 0.000003521 8 1 0.000000797 -0.000002983 0.000003534 9 1 -0.000000873 0.000000947 0.000001211 10 1 -0.000000762 -0.000000940 0.000001293 11 8 0.000002511 -0.000002025 -0.000002484 12 8 0.000000184 0.000002162 -0.000003590 13 6 0.000000698 0.000000027 0.000002936 14 1 0.000001316 0.000000008 -0.000001441 15 1 0.000000049 0.000000001 -0.000001101 16 6 -0.000010778 -0.000003121 0.000000066 17 1 0.000004075 0.000001880 0.000002862 18 6 0.000006486 0.000006034 -0.000001667 19 1 -0.000000839 -0.000001367 -0.000001322 20 6 -0.000010795 0.000003097 0.000000201 21 1 0.000004122 -0.000001839 0.000002862 22 6 0.000006218 -0.000006078 -0.000001835 23 1 -0.000000810 0.000001377 -0.000001307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012135 RMS 0.000004185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006105 RMS 0.000001478 Search for a local minimum. Step number 37 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 27 28 29 30 31 32 33 34 35 36 37 DE= -1.76D-08 DEPred=-1.73D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.23D-03 DXMaxT set to 2.13D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00045 0.00107 0.00119 0.00523 0.00556 Eigenvalues --- 0.00747 0.01224 0.01696 0.01841 0.02053 Eigenvalues --- 0.02118 0.02268 0.02398 0.02566 0.02773 Eigenvalues --- 0.02871 0.03109 0.03232 0.03500 0.04550 Eigenvalues --- 0.04732 0.05682 0.06816 0.06896 0.06934 Eigenvalues --- 0.07866 0.08250 0.08381 0.10280 0.11837 Eigenvalues --- 0.13693 0.13717 0.15405 0.15999 0.15999 Eigenvalues --- 0.16519 0.16762 0.22471 0.24766 0.24999 Eigenvalues --- 0.26696 0.28613 0.31431 0.32190 0.32727 Eigenvalues --- 0.33912 0.34141 0.34306 0.34641 0.35070 Eigenvalues --- 0.35121 0.35257 0.35258 0.35435 0.35465 Eigenvalues --- 0.35547 0.36024 0.39253 0.52030 0.73184 Eigenvalues --- 0.75672 0.87541 0.92230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-8.43121690D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27682 -0.24917 -0.06130 0.04465 -0.01100 Iteration 1 RMS(Cart)= 0.00016429 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52041 0.00000 -0.00001 0.00000 -0.00001 2.52040 R2 2.83276 0.00000 0.00001 0.00001 0.00002 2.83278 R3 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R4 6.68280 0.00000 -0.00017 0.00042 0.00025 6.68305 R5 2.83276 0.00000 0.00001 0.00001 0.00002 2.83278 R6 2.06507 0.00000 0.00000 0.00000 0.00000 2.06507 R7 6.68277 0.00000 -0.00017 0.00042 0.00025 6.68302 R8 2.83204 0.00000 0.00000 -0.00001 -0.00002 2.83202 R9 2.28568 0.00000 0.00000 0.00000 0.00000 2.28569 R10 2.52054 0.00000 0.00001 -0.00001 0.00000 2.52054 R11 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R12 2.83204 0.00000 0.00000 -0.00001 -0.00002 2.83202 R13 2.06552 0.00000 0.00000 0.00000 0.00000 2.06552 R14 2.28568 0.00000 0.00000 0.00000 0.00000 2.28569 R15 2.08640 0.00000 0.00001 -0.00001 0.00001 2.08641 R16 2.09093 0.00000 -0.00001 0.00001 0.00000 2.09092 R17 2.86286 0.00000 0.00000 0.00001 0.00000 2.86286 R18 2.86286 0.00000 0.00000 0.00001 0.00000 2.86286 R19 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R20 2.55696 -0.00001 0.00000 -0.00001 -0.00001 2.55695 R21 2.03107 0.00000 0.00000 0.00000 0.00000 2.03107 R22 2.78770 0.00000 -0.00001 0.00002 0.00001 2.78771 R23 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R24 2.55696 -0.00001 0.00000 -0.00001 -0.00001 2.55695 R25 2.03107 0.00000 0.00000 0.00000 0.00000 2.03107 A1 2.12574 0.00000 0.00000 -0.00001 -0.00001 2.12573 A2 2.15221 0.00000 0.00003 0.00001 0.00004 2.15225 A3 1.71701 0.00000 0.00000 -0.00001 -0.00001 1.71700 A4 2.00521 0.00000 -0.00002 -0.00001 -0.00003 2.00518 A5 1.31329 0.00000 0.00002 -0.00025 -0.00024 1.31305 A6 1.65973 0.00000 -0.00005 0.00023 0.00018 1.65992 A7 2.12574 0.00000 0.00000 -0.00001 -0.00001 2.12573 A8 2.15221 0.00000 0.00003 0.00001 0.00004 2.15225 A9 1.71702 0.00000 0.00000 -0.00001 -0.00001 1.71702 A10 2.00521 0.00000 -0.00002 -0.00001 -0.00003 2.00518 A11 1.31333 0.00000 0.00001 -0.00025 -0.00023 1.31309 A12 1.65968 0.00000 -0.00004 0.00023 0.00018 1.65986 A13 2.02842 0.00000 0.00000 0.00001 0.00000 2.02842 A14 2.12650 0.00000 -0.00001 -0.00002 -0.00002 2.12647 A15 2.12825 0.00000 0.00001 0.00001 0.00002 2.12827 A16 2.12587 0.00000 0.00000 0.00000 0.00000 2.12587 A17 2.00600 0.00000 0.00001 0.00001 0.00002 2.00602 A18 2.15127 0.00000 -0.00001 -0.00001 -0.00002 2.15126 A19 2.12587 0.00000 0.00000 0.00000 0.00000 2.12587 A20 2.15127 0.00000 -0.00001 -0.00001 -0.00002 2.15126 A21 2.00600 0.00000 0.00001 0.00001 0.00002 2.00602 A22 2.02842 0.00000 0.00000 0.00001 0.00000 2.02842 A23 2.12650 0.00000 -0.00001 -0.00002 -0.00002 2.12647 A24 2.12825 0.00000 0.00001 0.00001 0.00002 2.12827 A25 1.86526 0.00000 0.00000 -0.00001 -0.00001 1.86524 A26 1.95877 0.00000 -0.00001 0.00001 0.00001 1.95877 A27 1.95877 0.00000 -0.00001 0.00001 0.00001 1.95878 A28 1.94635 0.00000 0.00001 -0.00001 0.00000 1.94635 A29 1.94635 0.00000 0.00001 -0.00001 0.00000 1.94635 A30 1.79027 0.00000 -0.00001 0.00000 0.00000 1.79026 A31 1.41578 0.00000 0.00003 -0.00010 -0.00007 1.41571 A32 1.68255 0.00000 0.00006 -0.00005 0.00001 1.68256 A33 1.59327 0.00000 -0.00005 0.00018 0.00013 1.59340 A34 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A35 1.91169 0.00000 0.00001 0.00000 0.00000 1.91170 A36 2.24757 0.00000 -0.00001 0.00000 -0.00001 2.24757 A37 2.23496 0.00000 0.00000 0.00001 0.00001 2.23498 A38 1.90554 0.00000 0.00000 0.00000 0.00000 1.90553 A39 2.14266 0.00000 0.00000 -0.00001 -0.00001 2.14265 A40 1.41580 0.00000 0.00003 -0.00010 -0.00007 1.41573 A41 1.68255 0.00000 0.00006 -0.00005 0.00001 1.68256 A42 1.59324 0.00000 -0.00005 0.00018 0.00013 1.59337 A43 2.12391 0.00000 0.00000 0.00000 0.00000 2.12391 A44 1.91169 0.00000 0.00001 0.00000 0.00000 1.91170 A45 2.24757 0.00000 -0.00001 0.00000 -0.00001 2.24757 A46 1.90554 0.00000 0.00000 0.00000 0.00000 1.90553 A47 2.14266 0.00000 0.00000 -0.00001 -0.00001 2.14265 A48 2.23496 0.00000 0.00000 0.00001 0.00001 2.23498 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.13406 0.00000 0.00002 0.00003 0.00005 -3.13400 D3 -1.35766 0.00000 -0.00002 0.00031 0.00029 -1.35737 D4 3.13406 0.00000 -0.00003 -0.00001 -0.00004 3.13402 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 1.77640 0.00000 -0.00005 0.00028 0.00024 1.77664 D7 1.35761 0.00000 0.00001 -0.00029 -0.00028 1.35733 D8 -1.77645 0.00000 0.00004 -0.00028 -0.00023 -1.77668 D9 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D10 -0.08382 0.00000 -0.00007 -0.00004 -0.00011 -0.08392 D11 3.06400 0.00000 -0.00008 0.00003 -0.00006 3.06394 D12 3.06472 0.00000 -0.00005 -0.00001 -0.00006 3.06466 D13 -0.07066 0.00000 -0.00006 0.00005 -0.00001 -0.07066 D14 -1.66861 0.00000 -0.00008 0.00013 0.00005 -1.66856 D15 1.47920 0.00000 -0.00010 0.00019 0.00010 1.47930 D16 0.68374 0.00000 0.00000 0.00000 0.00000 0.68374 D17 2.79848 0.00000 0.00000 0.00000 0.00000 2.79848 D18 -1.22862 0.00000 -0.00001 0.00002 0.00001 -1.22861 D19 2.79200 0.00000 0.00000 -0.00002 -0.00001 2.79198 D20 -1.37645 0.00000 0.00000 -0.00001 -0.00001 -1.37646 D21 0.87963 0.00000 -0.00001 0.00001 0.00000 0.87964 D22 -1.49413 0.00000 -0.00001 -0.00007 -0.00008 -1.49421 D23 0.62061 0.00000 -0.00001 -0.00007 -0.00009 0.62052 D24 2.87669 0.00000 -0.00002 -0.00005 -0.00007 2.87662 D25 0.08382 0.00000 0.00008 0.00000 0.00008 0.08390 D26 -3.06406 0.00000 0.00006 0.00007 0.00013 -3.06393 D27 -3.06472 0.00000 0.00006 -0.00001 0.00004 -3.06467 D28 0.07059 0.00000 0.00003 0.00005 0.00008 0.07068 D29 1.66866 0.00000 0.00009 -0.00016 -0.00007 1.66859 D30 -1.47922 0.00000 0.00007 -0.00009 -0.00002 -1.47925 D31 -0.68358 0.00000 0.00000 -0.00001 -0.00001 -0.68359 D32 -2.79832 0.00000 0.00000 -0.00001 -0.00001 -2.79832 D33 1.22879 0.00000 0.00001 -0.00004 -0.00002 1.22876 D34 -2.79183 0.00000 0.00000 0.00000 0.00000 -2.79183 D35 1.37661 0.00000 0.00000 0.00000 0.00000 1.37662 D36 -0.87947 0.00000 0.00001 -0.00003 -0.00001 -0.87948 D37 1.49428 0.00000 0.00002 0.00006 0.00007 1.49436 D38 -0.62046 0.00000 0.00002 0.00006 0.00008 -0.62038 D39 -2.87654 0.00000 0.00003 0.00003 0.00006 -2.87648 D40 -0.08383 0.00000 -0.00009 0.00001 -0.00007 -0.08391 D41 3.06698 0.00000 -0.00008 -0.00001 -0.00008 3.06689 D42 3.06405 0.00000 -0.00006 -0.00005 -0.00012 3.06394 D43 -0.06832 0.00000 -0.00006 -0.00007 -0.00013 -0.06845 D44 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D45 -3.13160 0.00000 0.00001 -0.00001 -0.00001 -3.13161 D46 3.13161 0.00000 0.00000 -0.00002 -0.00001 3.13159 D47 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D48 0.08381 0.00000 0.00007 0.00005 0.00012 0.08393 D49 -3.06401 0.00000 0.00008 -0.00001 0.00007 -3.06394 D50 -3.06698 0.00000 0.00007 0.00003 0.00010 -3.06688 D51 0.06838 0.00000 0.00008 -0.00004 0.00005 0.06843 D52 0.57589 0.00000 0.00003 -0.00011 -0.00008 0.57581 D53 -1.03108 0.00000 -0.00006 0.00000 -0.00006 -1.03114 D54 2.11538 0.00000 -0.00002 0.00005 0.00003 2.11541 D55 2.66815 0.00000 0.00002 -0.00012 -0.00010 2.66805 D56 1.06118 0.00000 -0.00006 -0.00001 -0.00007 1.06111 D57 -2.07555 0.00000 -0.00002 0.00004 0.00002 -2.07553 D58 -1.52997 0.00000 0.00004 -0.00013 -0.00009 -1.53006 D59 -3.13694 0.00000 -0.00005 -0.00002 -0.00006 -3.13700 D60 0.00952 0.00000 0.00000 0.00002 0.00002 0.00954 D61 -0.57591 0.00000 -0.00003 0.00011 0.00009 -0.57583 D62 1.03108 0.00000 0.00006 0.00000 0.00006 1.03114 D63 -2.11538 0.00000 0.00001 -0.00004 -0.00003 -2.11541 D64 -2.66817 0.00000 -0.00002 0.00012 0.00010 -2.66807 D65 -1.06118 0.00000 0.00006 0.00001 0.00007 -1.06111 D66 2.07555 0.00000 0.00002 -0.00004 -0.00002 2.07553 D67 1.52995 0.00000 -0.00004 0.00013 0.00009 1.53004 D68 3.13694 0.00000 0.00004 0.00002 0.00006 3.13700 D69 -0.00952 0.00000 0.00000 -0.00002 -0.00002 -0.00954 D70 -1.74105 0.00000 0.00002 -0.00003 -0.00001 -1.74106 D71 1.40796 0.00000 0.00001 -0.00006 -0.00004 1.40792 D72 3.12787 0.00000 0.00001 0.00001 0.00002 3.12789 D73 -0.00630 0.00000 0.00000 -0.00002 -0.00002 -0.00632 D74 -0.00841 0.00000 0.00006 0.00005 0.00011 -0.00830 D75 3.14060 0.00000 0.00005 0.00003 0.00008 3.14068 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 3.13465 0.00000 0.00001 0.00002 0.00003 3.13468 D78 -3.13465 0.00000 -0.00001 -0.00002 -0.00003 -3.13468 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.40797 0.00000 -0.00001 0.00005 0.00004 -1.40793 D81 1.74104 0.00000 -0.00002 0.00003 0.00001 1.74105 D82 0.00630 0.00000 0.00000 0.00001 0.00001 0.00632 D83 -3.12787 0.00000 -0.00001 -0.00001 -0.00002 -3.12789 D84 -3.14060 0.00000 -0.00005 -0.00003 -0.00008 -3.14068 D85 0.00841 0.00000 -0.00006 -0.00005 -0.00011 0.00830 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-2.024111D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3337 -DE/DX = 0.0 ! ! R2 R(1,6) 1.499 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,16) 3.5364 -DE/DX = 0.0 ! ! R5 R(2,3) 1.499 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,20) 3.5364 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4987 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2095 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3338 -DE/DX = 0.0 ! ! R11 R(4,9) 1.093 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4987 -DE/DX = 0.0 ! ! R13 R(5,10) 1.093 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2095 -DE/DX = 0.0 ! ! R15 R(13,14) 1.1041 -DE/DX = 0.0 ! ! R16 R(13,15) 1.1065 -DE/DX = 0.0 ! ! R17 R(13,16) 1.515 -DE/DX = 0.0 ! ! R18 R(13,20) 1.515 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0733 -DE/DX = 0.0 ! ! R20 R(16,18) 1.3531 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0748 -DE/DX = 0.0 ! ! R22 R(18,22) 1.4752 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0733 -DE/DX = 0.0 ! ! R24 R(20,22) 1.3531 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.796 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.3127 -DE/DX = 0.0 ! ! A3 A(2,1,16) 98.3772 -DE/DX = 0.0 ! ! A4 A(6,1,7) 114.89 -DE/DX = 0.0 ! ! A5 A(6,1,16) 75.2459 -DE/DX = 0.0 ! ! A6 A(7,1,16) 95.0957 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.796 -DE/DX = 0.0 ! ! A8 A(1,2,8) 123.3127 -DE/DX = 0.0 ! ! A9 A(1,2,20) 98.3781 -DE/DX = 0.0 ! ! A10 A(3,2,8) 114.89 -DE/DX = 0.0 ! ! A11 A(3,2,20) 75.2481 -DE/DX = 0.0 ! ! A12 A(8,2,20) 95.0926 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.2199 -DE/DX = 0.0 ! ! A14 A(2,3,11) 121.8393 -DE/DX = 0.0 ! ! A15 A(4,3,11) 121.9398 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.8034 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.9355 -DE/DX = 0.0 ! ! A18 A(5,4,9) 123.2588 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.8034 -DE/DX = 0.0 ! ! A20 A(4,5,10) 123.2588 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.9355 -DE/DX = 0.0 ! ! A22 A(1,6,5) 116.2199 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.8393 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.9398 -DE/DX = 0.0 ! ! A25 A(14,13,15) 106.8714 -DE/DX = 0.0 ! ! A26 A(14,13,16) 112.2292 -DE/DX = 0.0 ! ! A27 A(14,13,20) 112.2292 -DE/DX = 0.0 ! ! A28 A(15,13,16) 111.5177 -DE/DX = 0.0 ! ! A29 A(15,13,20) 111.5177 -DE/DX = 0.0 ! ! A30 A(16,13,20) 102.5748 -DE/DX = 0.0 ! ! A31 A(1,16,13) 81.1179 -DE/DX = 0.0 ! ! A32 A(1,16,17) 96.4028 -DE/DX = 0.0 ! ! A33 A(1,16,18) 91.2876 -DE/DX = 0.0 ! ! A34 A(13,16,17) 121.6909 -DE/DX = 0.0 ! ! A35 A(13,16,18) 109.5318 -DE/DX = 0.0 ! ! A36 A(17,16,18) 128.7765 -DE/DX = 0.0 ! ! A37 A(16,18,19) 128.054 -DE/DX = 0.0 ! ! A38 A(16,18,22) 109.1792 -DE/DX = 0.0 ! ! A39 A(19,18,22) 122.7655 -DE/DX = 0.0 ! ! A40 A(2,20,13) 81.1192 -DE/DX = 0.0 ! ! A41 A(2,20,21) 96.4032 -DE/DX = 0.0 ! ! A42 A(2,20,22) 91.2861 -DE/DX = 0.0 ! ! A43 A(13,20,21) 121.691 -DE/DX = 0.0 ! ! A44 A(13,20,22) 109.5318 -DE/DX = 0.0 ! ! A45 A(21,20,22) 128.7765 -DE/DX = 0.0 ! ! A46 A(18,22,20) 109.1792 -DE/DX = 0.0 ! ! A47 A(18,22,23) 122.7655 -DE/DX = 0.0 ! ! A48 A(20,22,23) 128.054 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.5682 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -77.7882 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 179.5685 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0002 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 101.7801 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 77.7853 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -101.783 -DE/DX = 0.0 ! ! D9 D(16,1,2,20) -0.0031 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -4.8023 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 175.554 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 175.5954 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -4.0483 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -95.6043 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 84.7521 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 39.1753 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 160.3409 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -70.3949 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) 159.9695 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -78.8648 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 50.3994 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -85.6074 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 35.5583 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 164.8225 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 4.8024 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) -175.5578 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -175.5953 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 4.0446 -DE/DX = 0.0 ! ! D29 D(20,2,3,4) 95.6069 -DE/DX = 0.0 ! ! D30 D(20,2,3,11) -84.7533 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) -39.1661 -DE/DX = 0.0 ! ! D32 D(1,2,20,21) -160.3318 -DE/DX = 0.0 ! ! D33 D(1,2,20,22) 70.4043 -DE/DX = 0.0 ! ! D34 D(3,2,20,13) -159.9602 -DE/DX = 0.0 ! ! D35 D(3,2,20,21) 78.8742 -DE/DX = 0.0 ! ! D36 D(3,2,20,22) -50.3898 -DE/DX = 0.0 ! ! D37 D(8,2,20,13) 85.616 -DE/DX = 0.0 ! ! D38 D(8,2,20,21) -35.5497 -DE/DX = 0.0 ! ! D39 D(8,2,20,22) -164.8136 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) -4.8033 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) 175.725 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) 175.5572 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) -3.9145 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0008 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) -179.4274 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) 179.428 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) -0.0003 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) 4.8022 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) -175.5546 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) -175.7251 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) 3.9182 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) 32.9961 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -59.0765 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 121.2022 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) 152.8736 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 60.8009 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -118.9203 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) -87.6607 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) -179.7333 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 0.5454 -DE/DX = 0.0 ! ! D61 D(14,13,20,2) -32.9973 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 59.0766 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -121.2022 -DE/DX = 0.0 ! ! D64 D(15,13,20,2) -152.8748 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -60.8009 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 118.9203 -DE/DX = 0.0 ! ! D67 D(16,13,20,2) 87.6595 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) 179.7334 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -0.5454 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) -99.755 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) 80.6701 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 179.2138 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -0.3611 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) -0.482 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) 179.9431 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0001 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) 179.602 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) -179.602 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0001 -DE/DX = 0.0 ! ! D80 D(2,20,22,18) -80.6709 -DE/DX = 0.0 ! ! D81 D(2,20,22,23) 99.7541 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 0.3612 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -179.2138 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) -179.9431 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) 0.4819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547514 0.255917 -0.528545 2 6 0 -2.547517 -1.077824 -0.528501 3 6 0 -3.038415 -1.867619 0.647228 4 6 0 -3.631092 -1.077781 1.774545 5 6 0 -3.631080 0.256031 1.774505 6 6 0 -3.038405 1.045792 0.647133 7 1 0 -2.189312 0.856057 -1.368611 8 1 0 -2.189315 -1.678021 -1.368526 9 1 0 -4.048308 -1.677191 2.587773 10 1 0 -4.048288 0.855497 2.587696 11 8 0 -2.965954 -3.074526 0.680276 12 8 0 -2.965879 2.252697 0.680129 13 6 0 0.812215 -0.410874 0.660714 14 1 0 0.404436 -0.410849 -0.365297 15 1 0 1.914799 -0.410832 0.568060 16 6 0 0.322720 0.771191 1.472023 17 1 0 0.505004 1.782350 1.161642 18 6 0 -0.327030 0.326607 2.572482 19 1 0 -0.781144 0.908243 3.353931 20 6 0 0.322801 -1.593034 1.471934 21 1 0 0.505155 -2.604157 1.161477 22 6 0 -0.326978 -1.148577 2.572426 23 1 0 -0.781053 -1.730303 3.353832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333742 0.000000 3 C 2.476456 1.499031 0.000000 4 C 2.873520 2.545222 1.498650 0.000000 5 C 2.545222 2.873520 2.476267 1.333813 0.000000 6 C 1.499031 2.476455 2.913411 2.476267 1.498650 7 H 1.092789 2.138690 3.493279 3.962056 3.509688 8 H 2.138690 1.092789 2.195492 3.509687 3.962057 9 H 3.962414 3.510381 2.195874 1.093024 2.138418 10 H 3.510381 3.962415 3.492939 2.138418 1.093024 11 O 3.567660 2.371297 1.209532 2.372093 3.568241 12 O 2.371297 3.567658 4.121085 3.568240 2.372093 13 C 3.625842 3.625859 4.116994 4.629077 4.629056 14 H 3.030715 3.030762 3.873062 4.616190 4.616153 15 H 4.643203 4.643231 5.163606 5.714660 5.714630 16 C 3.536386 3.957173 4.352107 4.375254 3.998677 17 H 3.808490 4.511659 5.112995 5.065895 4.451117 18 C 3.814697 4.064368 3.984074 3.677749 3.399779 19 H 4.314999 4.705084 4.486304 3.815882 3.322966 20 C 3.957177 3.536369 3.471788 3.998791 4.375359 21 H 4.511650 3.808480 3.655657 4.451316 5.066055 22 C 4.064408 3.814649 3.402249 3.399823 3.677865 23 H 4.705136 4.314931 3.527073 3.323049 3.816078 6 7 8 9 10 6 C 0.000000 7 H 2.195492 0.000000 8 H 3.493278 2.534078 0.000000 9 H 3.492939 5.052345 4.371288 0.000000 10 H 2.195874 4.371288 5.052345 2.532688 0.000000 11 O 4.121088 4.500066 2.598266 2.600496 4.500531 12 O 1.209532 2.598268 4.500065 4.500531 2.600498 13 C 4.116957 3.838285 3.838315 5.379758 5.379725 14 H 3.872980 3.056013 3.056098 5.491008 5.490952 15 H 5.163549 4.711627 4.711675 6.421958 6.421910 16 C 3.471745 3.792981 4.514164 5.132773 4.511934 17 H 3.655542 3.810451 5.063129 5.893634 4.860572 18 C 3.402316 4.390970 4.797727 4.226506 3.758686 19 H 3.527167 4.928292 5.565367 4.236251 3.356208 20 C 4.352172 4.514139 3.792910 4.512070 5.132899 21 H 5.113071 5.063060 3.810356 4.860823 5.893823 22 C 3.984200 4.797772 4.390867 3.758718 4.226665 23 H 4.486486 5.565422 4.928144 3.356281 4.236526 11 12 13 14 15 11 O 0.000000 12 O 5.327223 0.000000 13 C 4.622768 4.622659 0.000000 14 H 4.421304 4.421132 1.104076 0.000000 15 H 5.561440 5.561291 1.106471 1.775487 0.000000 16 C 5.121697 3.692809 1.514960 2.186239 2.179230 17 H 5.989033 3.535549 2.270581 2.674281 2.673932 18 C 4.702348 3.775492 2.344485 3.115995 3.096340 19 H 5.271079 3.705380 3.395921 4.120468 4.095015 20 C 3.692893 5.121719 1.514960 2.186239 2.179230 21 H 3.535732 5.989056 2.270581 2.674282 2.673932 22 C 3.775408 4.702473 2.344485 3.115996 3.096339 23 H 3.705217 5.271284 3.395921 4.120469 4.095015 16 17 18 19 20 16 C 0.000000 17 H 1.073316 0.000000 18 C 1.353085 2.191332 0.000000 19 H 2.186064 2.687819 1.074794 0.000000 20 C 2.364225 3.394509 2.306189 3.319185 0.000000 21 H 3.394509 4.386507 3.357505 4.335708 1.073315 22 C 2.306189 3.357506 1.475185 2.246670 1.353085 23 H 3.319186 4.335709 2.246670 2.638546 2.186064 21 22 23 21 H 0.000000 22 C 2.191331 0.000000 23 H 2.687819 1.074794 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 1.114875 -0.666859 -1.369372 2 6 0 1.114837 0.666883 -1.369372 3 6 0 1.318579 1.456724 -0.111701 4 6 0 1.632609 0.666934 1.122628 5 6 0 1.632638 -0.666879 1.122631 6 6 0 1.318659 -1.456687 -0.111700 7 1 0 0.962053 -1.267031 -2.269719 8 1 0 0.961977 1.267047 -2.269719 9 1 0 1.849070 1.266378 2.010611 10 1 0 1.849129 -1.266310 2.010614 11 8 0 1.240387 2.663630 -0.096466 12 8 0 1.240473 -2.663593 -0.096452 13 6 0 -2.429401 -0.000138 -0.994786 14 1 0 -1.794014 -0.000178 -1.897707 15 1 0 -3.480138 -0.000215 -1.341527 16 6 0 -2.142158 -1.182167 -0.091789 17 1 0 -2.247170 -2.193339 -0.436040 18 6 0 -1.766399 -0.737534 1.129663 19 1 0 -1.506629 -1.319135 1.995367 20 6 0 -2.142271 1.182058 -0.091972 21 1 0 -2.247380 2.193167 -0.436379 22 6 0 -1.766471 0.737651 1.129549 23 1 0 -1.506756 1.319411 1.995163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9788770 0.8019257 0.5981304 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.19398 -1.19002 -1.11082 -1.10039 -1.00325 Alpha occ. eigenvalues -- -0.91058 -0.90577 -0.90442 -0.82111 -0.79885 Alpha occ. eigenvalues -- -0.71457 -0.68900 -0.64449 -0.64291 -0.63758 Alpha occ. eigenvalues -- -0.62860 -0.58793 -0.57523 -0.55600 -0.55257 Alpha occ. eigenvalues -- -0.53719 -0.52047 -0.51681 -0.50250 -0.48597 Alpha occ. eigenvalues -- -0.46510 -0.46137 -0.42865 -0.42737 -0.40724 Alpha occ. eigenvalues -- -0.40541 -0.38495 -0.34571 Alpha virt. eigenvalues -- -0.07112 -0.00617 0.01202 0.01380 0.05801 Alpha virt. eigenvalues -- 0.06415 0.07721 0.09370 0.10391 0.12285 Alpha virt. eigenvalues -- 0.13109 0.13329 0.15033 0.15064 0.16438 Alpha virt. eigenvalues -- 0.16484 0.18236 0.18460 0.19161 0.19247 Alpha virt. eigenvalues -- 0.19388 0.19705 0.20592 0.21001 0.21569 Alpha virt. eigenvalues -- 0.22041 0.22790 0.23042 0.23225 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19398 -1.19002 -1.11082 -1.10039 -1.00325 1 1 C 1S 0.06869 0.10768 0.16017 0.33550 -0.42265 2 1PX 0.00507 0.00777 0.00092 0.01854 0.00885 3 1PY -0.06895 -0.03027 0.05194 0.10599 -0.12372 4 1PZ 0.03753 0.05799 0.03611 0.07932 0.04142 5 2 C 1S -0.06868 0.10769 0.16017 0.33550 -0.42265 6 1PX -0.00507 0.00777 0.00092 0.01854 0.00885 7 1PY -0.06895 0.03028 -0.05194 -0.10599 0.12372 8 1PZ -0.03753 0.05799 0.03611 0.07932 0.04142 9 3 C 1S -0.32816 0.34809 0.08207 0.19365 0.00152 10 1PX 0.01393 -0.01341 0.00079 0.01573 0.04180 11 1PY -0.23195 0.20498 -0.11332 -0.22915 -0.00098 12 1PZ -0.00259 0.00240 -0.00238 -0.00260 0.20182 13 4 C 1S -0.06845 0.10697 0.15052 0.33748 0.42394 14 1PX 0.01030 -0.01593 -0.01193 -0.01536 0.00784 15 1PY -0.06875 0.03036 -0.04916 -0.10638 -0.12373 16 1PZ 0.03642 -0.05632 -0.03557 -0.07960 0.03948 17 5 C 1S 0.06846 0.10696 0.15052 0.33748 0.42394 18 1PX -0.01029 -0.01593 -0.01193 -0.01537 0.00783 19 1PY -0.06875 -0.03036 0.04916 0.10638 0.12373 20 1PZ -0.03642 -0.05632 -0.03557 -0.07960 0.03948 21 6 C 1S 0.32817 0.34808 0.08207 0.19365 0.00152 22 1PX -0.01393 -0.01341 0.00079 0.01572 0.04180 23 1PY -0.23196 -0.20497 0.11332 0.22915 0.00098 24 1PZ 0.00259 0.00240 -0.00239 -0.00260 0.20182 25 7 H 1S 0.03430 0.03863 0.04598 0.09202 -0.17339 26 8 H 1S -0.03430 0.03863 0.04598 0.09202 -0.17339 27 9 H 1S -0.03408 0.03823 0.04122 0.09308 0.17296 28 10 H 1S 0.03408 0.03823 0.04122 0.09308 0.17296 29 11 O 1S -0.50506 0.49282 -0.10605 -0.19974 -0.00074 30 1PX -0.01623 0.01587 -0.00286 0.00050 0.01261 31 1PY 0.24251 -0.24197 0.00518 -0.00260 -0.00030 32 1PZ 0.00322 -0.00317 -0.00008 0.00004 0.06105 33 12 O 1S 0.50508 0.49281 -0.10605 -0.19974 -0.00073 34 1PX 0.01623 0.01587 -0.00287 0.00050 0.01261 35 1PY 0.24252 0.24196 -0.00518 0.00260 0.00030 36 1PZ -0.00322 -0.00317 -0.00008 0.00004 0.06105 37 13 C 1S 0.00000 0.00784 0.35921 -0.16905 -0.01798 38 1PX 0.00000 0.00234 0.04211 -0.01490 -0.00434 39 1PY -0.00102 0.00000 0.00001 -0.00001 0.00000 40 1PZ 0.00000 0.00230 0.12481 -0.06198 0.00766 41 14 H 1S 0.00000 0.00459 0.12833 -0.05271 -0.01899 42 15 H 1S 0.00000 0.00230 0.12491 -0.06022 -0.00728 43 16 C 1S 0.00276 0.00896 0.35771 -0.17009 0.00090 44 1PX 0.00195 0.00289 0.01770 -0.00371 0.00127 45 1PY -0.00079 0.00250 0.14233 -0.06700 0.00001 46 1PZ 0.00037 0.00110 0.04976 -0.02469 0.01178 47 17 H 1S 0.00209 0.00360 0.09989 -0.04730 -0.00181 48 18 C 1S 0.00239 0.00955 0.35395 -0.16492 0.02255 49 1PX 0.00139 0.00199 -0.03625 0.02425 0.00336 50 1PY -0.00179 0.00114 0.07879 -0.03640 0.00458 51 1PZ -0.00080 -0.00339 -0.13017 0.06179 0.00335 52 19 H 1S 0.00212 0.00418 0.09610 -0.04195 0.01272 53 20 C 1S -0.00276 0.00896 0.35771 -0.17009 0.00090 54 1PX -0.00195 0.00289 0.01772 -0.00371 0.00127 55 1PY -0.00079 -0.00250 -0.14232 0.06699 -0.00001 56 1PZ -0.00037 0.00110 0.04979 -0.02470 0.01178 57 21 H 1S -0.00209 0.00360 0.09989 -0.04730 -0.00182 58 22 C 1S -0.00239 0.00955 0.35395 -0.16492 0.02254 59 1PX -0.00139 0.00199 -0.03624 0.02425 0.00336 60 1PY -0.00179 -0.00114 -0.07881 0.03642 -0.00458 61 1PZ 0.00080 -0.00339 -0.13016 0.06179 0.00335 62 23 H 1S -0.00212 0.00418 0.09610 -0.04195 0.01272 6 7 8 9 10 O O O O O Eigenvalues -- -0.91058 -0.90577 -0.90442 -0.82111 -0.79885 1 1 C 1S -0.20886 -0.01711 -0.10391 0.29518 -0.16728 2 1PX -0.01388 -0.00574 -0.00989 -0.00284 0.04411 3 1PY 0.14976 -0.00484 0.07441 -0.21961 -0.17061 4 1PZ -0.07997 -0.00320 -0.03976 -0.00616 0.26086 5 2 C 1S 0.20886 -0.01712 0.10391 -0.29518 -0.16728 6 1PX 0.01388 -0.00574 0.00988 0.00285 0.04410 7 1PY 0.14976 0.00484 0.07441 -0.21961 0.17062 8 1PZ 0.07997 -0.00320 0.03976 0.00616 0.26086 9 3 C 1S 0.31750 -0.00342 0.16070 0.00131 0.30669 10 1PX 0.01443 0.00495 0.01546 0.07025 0.00717 11 1PY -0.19832 0.00239 -0.09652 -0.00031 -0.10642 12 1PZ -0.00348 0.00891 -0.00306 0.33841 -0.00246 13 4 C 1S 0.20774 0.02403 0.10377 0.29525 -0.16885 14 1PX -0.01913 0.00829 -0.00689 -0.00053 -0.06306 15 1PY 0.14887 -0.00903 0.07433 0.21967 0.17062 16 1PZ -0.07901 0.00374 -0.04050 0.00561 -0.25583 17 5 C 1S 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1.08970 5 2 C 1S 1.14068 6 1PX 0.97720 7 1PY 1.02288 8 1PZ 1.08970 9 3 C 1S 1.10394 10 1PX 0.66293 11 1PY 0.83553 12 1PZ 0.87810 13 4 C 1S 1.14054 14 1PX 0.97938 15 1PY 1.02278 16 1PZ 1.08603 17 5 C 1S 1.14054 18 1PX 0.97938 19 1PY 1.02278 20 1PZ 1.08603 21 6 C 1S 1.10394 22 1PX 0.66293 23 1PY 0.83553 24 1PZ 0.87810 25 7 H 1S 0.81584 26 8 H 1S 0.81584 27 9 H 1S 0.81462 28 10 H 1S 0.81462 29 11 O 1S 1.85388 30 1PX 1.42225 31 1PY 1.29299 32 1PZ 1.86173 33 12 O 1S 1.85388 34 1PX 1.42225 35 1PY 1.29299 36 1PZ 1.86173 37 13 C 1S 1.08840 38 1PX 1.13680 39 1PY 0.99981 40 1PZ 1.06606 41 14 H 1S 0.84042 42 15 H 1S 0.83283 43 16 C 1S 1.12115 44 1PX 0.99828 45 1PY 1.03225 46 1PZ 0.98953 47 17 H 1S 0.85138 48 18 C 1S 1.11405 49 1PX 1.02868 50 1PY 0.99837 51 1PZ 1.03353 52 19 H 1S 0.84960 53 20 C 1S 1.12115 54 1PX 0.99828 55 1PY 1.03224 56 1PZ 0.98954 57 21 H 1S 0.85138 58 22 C 1S 1.11405 59 1PX 1.02868 60 1PY 0.99838 61 1PZ 1.03352 62 23 H 1S 0.84960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.230472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.230469 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.480502 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.228734 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.228734 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.480503 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 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0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.430844 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.291074 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832832 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.141213 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851384 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174624 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.849600 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.141214 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.851385 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.174624 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849600 Mulliken charges: 1 1 C -0.230472 2 C -0.230469 3 C 0.519498 4 C -0.228734 5 C -0.228734 6 C 0.519497 7 H 0.184160 8 H 0.184160 9 H 0.185377 10 H 0.185377 11 O -0.430844 12 O -0.430844 13 C -0.291074 14 H 0.159577 15 H 0.167168 16 C -0.141213 17 H 0.148616 18 C -0.174624 19 H 0.150400 20 C -0.141214 21 H 0.148615 22 C -0.174624 23 H 0.150400 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046312 2 C -0.046309 3 C 0.519498 4 C -0.043356 5 C -0.043357 6 C 0.519497 11 O -0.430844 12 O -0.430844 13 C 0.035671 16 C 0.007403 18 C -0.024225 20 C 0.007401 22 C -0.024223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0598 Y= -0.0001 Z= -0.7484 Tot= 0.7508 N-N= 4.191299747686D+02 E-N=-7.529926407557D+02 KE=-4.114324625054D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.193978 -0.970087 2 O -1.190022 -0.975839 3 O -1.110824 -1.120591 4 O -1.100393 -1.059269 5 O -1.003251 -0.991609 6 O -0.910580 -0.857776 7 O -0.905773 -0.945007 8 O -0.904423 -0.913188 9 O -0.821114 -0.788267 10 O -0.798851 -0.729998 11 O -0.714569 -0.744132 12 O -0.688995 -0.719767 13 O -0.644494 -0.572900 14 O -0.642910 -0.529911 15 O -0.637578 -0.647666 16 O -0.628600 -0.577750 17 O -0.587931 -0.479188 18 O -0.575234 -0.551975 19 O -0.555999 -0.406045 20 O -0.552571 -0.569279 21 O -0.537186 -0.441876 22 O -0.520468 -0.409575 23 O -0.516812 -0.443582 24 O -0.502497 -0.513396 25 O -0.485966 -0.478395 26 O -0.465099 -0.470748 27 O -0.461370 -0.479341 28 O -0.428651 -0.420430 29 O -0.427368 -0.379336 30 O -0.407240 -0.444588 31 O -0.405411 -0.262477 32 O -0.384951 -0.289929 33 O -0.345713 -0.387703 34 V -0.071121 -0.286256 35 V -0.006171 -0.292543 36 V 0.012017 -0.306028 37 V 0.013798 -0.221077 38 V 0.058006 -0.224499 39 V 0.064149 -0.269403 40 V 0.077210 -0.244907 41 V 0.093703 -0.242696 42 V 0.103915 -0.199979 43 V 0.122855 -0.176397 44 V 0.131090 -0.219889 45 V 0.133292 -0.109635 46 V 0.150330 -0.213583 47 V 0.150640 -0.069977 48 V 0.164384 -0.200457 49 V 0.164840 -0.186441 50 V 0.182364 -0.265238 51 V 0.184602 -0.128464 52 V 0.191609 -0.269739 53 V 0.192469 -0.253886 54 V 0.193885 -0.258904 55 V 0.197054 -0.259406 56 V 0.205921 -0.235514 57 V 0.210012 -0.259925 58 V 0.215687 -0.271943 59 V 0.220408 -0.233701 60 V 0.227896 -0.252401 61 V 0.230420 -0.250779 62 V 0.232250 -0.201246 Total kinetic energy from orbitals=-4.114324625054D+01 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C11H10O2|EFR114|04-Nov-20 16|0||# opt pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-2.547514371,0.2559174776,-0.52854485 39|C,-2.5475174369,-1.0778242849,-0.5285006768|C,-3.0384154016,-1.8676 189686,0.6472280414|C,-3.6310921049,-1.0777811692,1.7745448614|C,-3.63 10799995,0.2560314775,1.7745053692|C,-3.0384053054,1.0457918035,0.6471 332084|H,-2.1893116115,0.8560570457,-1.3686108925|H,-2.1893151436,-1.6 780211596,-1.3685260808|H,-4.0483077392,-1.6771911435,2.587773263|H,-4 .0482884728,0.8554971964,2.5876962617|O,-2.9659544628,-3.0745262679,0. 6802762073|O,-2.9658787068,2.2526966509,0.680129378|C,0.8122146128,-0. 4108739351,0.6607144319|H,0.4044355922,-0.4108489088,-0.3652970462|H,1 .9147989323,-0.4108324961,0.5680599857|C,0.3227201017,0.7711910686,1.4 720230108|H,0.5050043776,1.7823500732,1.161642029|C,-0.3270296199,0.32 66074657,2.5724816867|H,-0.7811439177,0.9082426064,3.3539312554|C,0.32 28011707,-1.5930335478,1.4719338055|H,0.5051545477,-2.6041567758,1.161 4774289|C,-0.3269784083,-1.1485774122,2.5724264413|H,-0.7810531232,-1. 7303030846,3.3538318848||Version=EM64W-G09RevD.01|State=1-A|HF=0.00520 92|RMSD=7.589e-009|RMSF=4.185e-006|Dipole=0.0913969,0.0000137,-0.28089 17|PG=C01 [X(C11H10O2)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 04 01:34:59 2016.