Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.28512 -0.00048 0.34293 C 0.39055 -0.77909 -0.80185 C 0.39079 0.77954 -0.80129 H 3.3493 -0.00056 0.0689 H 0.37208 -1.23296 -1.8104 H 0.37243 1.23415 -1.80951 H 2.06401 -0.0008 1.42019 O 1.68349 1.15217 -0.27661 O 1.68311 -1.1525 -0.27739 C -0.64945 -0.67113 1.46534 H -0.57614 -1.31036 2.3305 C -0.64922 0.67023 1.46584 H -0.57568 1.30878 2.33148 C -0.76527 1.30246 0.09469 H -0.74834 2.4085 0.14086 C -0.76571 -1.30229 0.09371 H -0.74916 -2.40838 0.13904 C -2.07853 -0.77273 -0.54861 C -2.07828 0.77383 -0.54801 H -2.18924 -1.16443 -1.57349 H -2.94312 -1.15542 0.02223 H -2.94272 1.15636 0.02315 H -2.18889 1.16636 -1.57258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0989 estimate D2E/DX2 ! ! R2 R(1,7) 1.0997 estimate D2E/DX2 ! ! R3 R(1,8) 1.4403 estimate D2E/DX2 ! ! R4 R(1,9) 1.4403 estimate D2E/DX2 ! ! R5 R(2,3) 1.5586 estimate D2E/DX2 ! ! R6 R(2,5) 1.1061 estimate D2E/DX2 ! ! R7 R(2,9) 1.444 estimate D2E/DX2 ! ! R8 R(2,16) 1.5533 estimate D2E/DX2 ! ! R9 R(3,6) 1.1061 estimate D2E/DX2 ! ! R10 R(3,8) 1.444 estimate D2E/DX2 ! ! R11 R(3,14) 1.5533 estimate D2E/DX2 ! ! R12 R(10,11) 1.0782 estimate D2E/DX2 ! ! R13 R(10,12) 1.3414 estimate D2E/DX2 ! ! R14 R(10,16) 1.5143 estimate D2E/DX2 ! ! R15 R(12,13) 1.0782 estimate D2E/DX2 ! ! R16 R(12,14) 1.5143 estimate D2E/DX2 ! ! R17 R(14,15) 1.1071 estimate D2E/DX2 ! ! R18 R(14,19) 1.5545 estimate D2E/DX2 ! ! R19 R(16,17) 1.1071 estimate D2E/DX2 ! ! R20 R(16,18) 1.5545 estimate D2E/DX2 ! ! R21 R(18,19) 1.5466 estimate D2E/DX2 ! ! R22 R(18,20) 1.1028 estimate D2E/DX2 ! ! R23 R(18,21) 1.1045 estimate D2E/DX2 ! ! R24 R(19,22) 1.1045 estimate D2E/DX2 ! ! R25 R(19,23) 1.1028 estimate D2E/DX2 ! ! A1 A(4,1,7) 116.0388 estimate D2E/DX2 ! ! A2 A(4,1,8) 107.2962 estimate D2E/DX2 ! ! A3 A(4,1,9) 107.2963 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.7326 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.7324 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.2761 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.2462 estimate D2E/DX2 ! ! A8 A(3,2,9) 104.9703 estimate D2E/DX2 ! ! A9 A(3,2,16) 109.6785 estimate D2E/DX2 ! ! A10 A(5,2,9) 103.8859 estimate D2E/DX2 ! ! A11 A(5,2,16) 112.0281 estimate D2E/DX2 ! ! A12 A(9,2,16) 111.7039 estimate D2E/DX2 ! ! A13 A(2,3,6) 114.2462 estimate D2E/DX2 ! ! A14 A(2,3,8) 104.9703 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.6786 estimate D2E/DX2 ! ! A16 A(6,3,8) 103.8857 estimate D2E/DX2 ! ! A17 A(6,3,14) 112.028 estimate D2E/DX2 ! ! A18 A(8,3,14) 111.7042 estimate D2E/DX2 ! ! A19 A(1,8,3) 108.8883 estimate D2E/DX2 ! ! A20 A(1,9,2) 108.8885 estimate D2E/DX2 ! ! A21 A(11,10,12) 126.3389 estimate D2E/DX2 ! ! A22 A(11,10,16) 119.0068 estimate D2E/DX2 ! ! A23 A(12,10,16) 114.6543 estimate D2E/DX2 ! ! A24 A(10,12,13) 126.3388 estimate D2E/DX2 ! ! A25 A(10,12,14) 114.6544 estimate D2E/DX2 ! ! A26 A(13,12,14) 119.0068 estimate D2E/DX2 ! ! A27 A(3,14,12) 108.9471 estimate D2E/DX2 ! ! A28 A(3,14,15) 110.4256 estimate D2E/DX2 ! ! A29 A(3,14,19) 106.0021 estimate D2E/DX2 ! ! A30 A(12,14,15) 112.2195 estimate D2E/DX2 ! ! A31 A(12,14,19) 107.2835 estimate D2E/DX2 ! ! A32 A(15,14,19) 111.7087 estimate D2E/DX2 ! ! A33 A(2,16,10) 108.9465 estimate D2E/DX2 ! ! A34 A(2,16,17) 110.4256 estimate D2E/DX2 ! ! A35 A(2,16,18) 106.0024 estimate D2E/DX2 ! ! A36 A(10,16,17) 112.2196 estimate D2E/DX2 ! ! A37 A(10,16,18) 107.2839 estimate D2E/DX2 ! ! A38 A(17,16,18) 111.7086 estimate D2E/DX2 ! ! A39 A(16,18,19) 109.8992 estimate D2E/DX2 ! ! A40 A(16,18,20) 110.3527 estimate D2E/DX2 ! ! A41 A(16,18,21) 109.2386 estimate D2E/DX2 ! ! A42 A(19,18,20) 110.829 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.269 estimate D2E/DX2 ! ! A44 A(20,18,21) 106.1817 estimate D2E/DX2 ! ! A45 A(14,19,18) 109.8989 estimate D2E/DX2 ! ! A46 A(14,19,22) 109.2386 estimate D2E/DX2 ! ! A47 A(14,19,23) 110.3529 estimate D2E/DX2 ! ! A48 A(18,19,22) 110.269 estimate D2E/DX2 ! ! A49 A(18,19,23) 110.8291 estimate D2E/DX2 ! ! A50 A(22,19,23) 106.1817 estimate D2E/DX2 ! ! D1 D(4,1,8,3) 138.8333 estimate D2E/DX2 ! ! D2 D(7,1,8,3) -94.2862 estimate D2E/DX2 ! ! D3 D(9,1,8,3) 24.2943 estimate D2E/DX2 ! ! D4 D(4,1,9,2) -138.8316 estimate D2E/DX2 ! ! D5 D(7,1,9,2) 94.288 estimate D2E/DX2 ! ! D6 D(8,1,9,2) -24.2927 estimate D2E/DX2 ! ! D7 D(5,2,3,6) 0.0021 estimate D2E/DX2 ! ! D8 D(5,2,3,8) -113.1318 estimate D2E/DX2 ! ! D9 D(5,2,3,14) 126.7239 estimate D2E/DX2 ! ! D10 D(9,2,3,6) 113.1363 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0024 estimate D2E/DX2 ! ! D12 D(9,2,3,14) -120.1419 estimate D2E/DX2 ! ! D13 D(16,2,3,6) -126.7198 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 120.1463 estimate D2E/DX2 ! ! D15 D(16,2,3,14) 0.002 estimate D2E/DX2 ! ! D16 D(3,2,9,1) 14.7995 estimate D2E/DX2 ! ! D17 D(5,2,9,1) 135.0637 estimate D2E/DX2 ! ! D18 D(16,2,9,1) -103.9904 estimate D2E/DX2 ! ! D19 D(3,2,16,10) -53.7618 estimate D2E/DX2 ! ! D20 D(3,2,16,17) -177.4369 estimate D2E/DX2 ! ! D21 D(3,2,16,18) 61.4039 estimate D2E/DX2 ! ! D22 D(5,2,16,10) 178.2739 estimate D2E/DX2 ! ! D23 D(5,2,16,17) 54.5988 estimate D2E/DX2 ! ! D24 D(5,2,16,18) -66.5603 estimate D2E/DX2 ! ! D25 D(9,2,16,10) 62.1903 estimate D2E/DX2 ! ! D26 D(9,2,16,17) -61.4848 estimate D2E/DX2 ! ! D27 D(9,2,16,18) 177.356 estimate D2E/DX2 ! ! D28 D(2,3,8,1) -14.8035 estimate D2E/DX2 ! ! D29 D(6,3,8,1) -135.0675 estimate D2E/DX2 ! ! D30 D(14,3,8,1) 103.9866 estimate D2E/DX2 ! ! D31 D(2,3,14,12) 53.7589 estimate D2E/DX2 ! ! D32 D(2,3,14,15) 177.4343 estimate D2E/DX2 ! ! D33 D(2,3,14,19) -61.4066 estimate D2E/DX2 ! ! D34 D(6,3,14,12) -178.2769 estimate D2E/DX2 ! ! D35 D(6,3,14,15) -54.6015 estimate D2E/DX2 ! ! D36 D(6,3,14,19) 66.5575 estimate D2E/DX2 ! ! D37 D(8,3,14,12) -62.1934 estimate D2E/DX2 ! ! D38 D(8,3,14,15) 61.4821 estimate D2E/DX2 ! ! D39 D(8,3,14,19) -177.3589 estimate D2E/DX2 ! ! D40 D(11,10,12,13) -0.0001 estimate D2E/DX2 ! ! D41 D(11,10,12,14) 179.9921 estimate D2E/DX2 ! ! D42 D(16,10,12,13) -179.9916 estimate D2E/DX2 ! ! D43 D(16,10,12,14) 0.0006 estimate D2E/DX2 ! ! D44 D(11,10,16,2) -123.3117 estimate D2E/DX2 ! ! D45 D(11,10,16,17) -0.7092 estimate D2E/DX2 ! ! D46 D(11,10,16,18) 122.3535 estimate D2E/DX2 ! ! D47 D(12,10,16,2) 56.6805 estimate D2E/DX2 ! ! D48 D(12,10,16,17) 179.283 estimate D2E/DX2 ! ! D49 D(12,10,16,18) -57.6543 estimate D2E/DX2 ! ! D50 D(10,12,14,3) -56.6805 estimate D2E/DX2 ! ! D51 D(10,12,14,15) -179.2834 estimate D2E/DX2 ! ! D52 D(10,12,14,19) 57.6541 estimate D2E/DX2 ! ! D53 D(13,12,14,3) 123.3122 estimate D2E/DX2 ! ! D54 D(13,12,14,15) 0.7094 estimate D2E/DX2 ! ! D55 D(13,12,14,19) -122.3532 estimate D2E/DX2 ! ! D56 D(3,14,19,18) 61.5506 estimate D2E/DX2 ! ! D57 D(3,14,19,22) -177.3487 estimate D2E/DX2 ! ! D58 D(3,14,19,23) -60.9711 estimate D2E/DX2 ! ! D59 D(12,14,19,18) -54.7443 estimate D2E/DX2 ! ! D60 D(12,14,19,22) 66.3565 estimate D2E/DX2 ! ! D61 D(12,14,19,23) -177.2659 estimate D2E/DX2 ! ! D62 D(15,14,19,18) -178.1214 estimate D2E/DX2 ! ! D63 D(15,14,19,22) -57.0207 estimate D2E/DX2 ! ! D64 D(15,14,19,23) 59.3569 estimate D2E/DX2 ! ! D65 D(2,16,18,19) -61.552 estimate D2E/DX2 ! ! D66 D(2,16,18,20) 60.9697 estimate D2E/DX2 ! ! D67 D(2,16,18,21) 177.3472 estimate D2E/DX2 ! ! D68 D(10,16,18,19) 54.7424 estimate D2E/DX2 ! ! D69 D(10,16,18,20) 177.2641 estimate D2E/DX2 ! ! D70 D(10,16,18,21) -66.3584 estimate D2E/DX2 ! ! D71 D(17,16,18,19) 178.1198 estimate D2E/DX2 ! ! D72 D(17,16,18,20) -59.3585 estimate D2E/DX2 ! ! D73 D(17,16,18,21) 57.019 estimate D2E/DX2 ! ! D74 D(16,18,19,14) 0.0013 estimate D2E/DX2 ! ! D75 D(16,18,19,22) -120.4784 estimate D2E/DX2 ! ! D76 D(16,18,19,23) 122.2409 estimate D2E/DX2 ! ! D77 D(20,18,19,14) -122.2382 estimate D2E/DX2 ! ! D78 D(20,18,19,22) 117.2821 estimate D2E/DX2 ! ! D79 D(20,18,19,23) 0.0014 estimate D2E/DX2 ! ! D80 D(21,18,19,14) 120.4812 estimate D2E/DX2 ! ! D81 D(21,18,19,22) 0.0015 estimate D2E/DX2 ! ! D82 D(21,18,19,23) -117.2793 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.285116 -0.000475 0.342933 2 6 0 0.390546 -0.779091 -0.801852 3 6 0 0.390791 0.779543 -0.801289 4 1 0 3.349304 -0.000558 0.068901 5 1 0 0.372082 -1.232962 -1.810398 6 1 0 0.372433 1.234148 -1.809507 7 1 0 2.064014 -0.000804 1.420190 8 8 0 1.683493 1.152168 -0.276612 9 8 0 1.683110 -1.152503 -0.277390 10 6 0 -0.649453 -0.671130 1.465337 11 1 0 -0.576140 -1.310359 2.330496 12 6 0 -0.649219 0.670225 1.465841 13 1 0 -0.575684 1.308776 2.331481 14 6 0 -0.765272 1.302460 0.094692 15 1 0 -0.748339 2.408504 0.140860 16 6 0 -0.765713 -1.302291 0.093711 17 1 0 -0.749159 -2.408375 0.139044 18 6 0 -2.078533 -0.772725 -0.548608 19 6 0 -2.078281 0.773826 -0.548008 20 1 0 -2.189244 -1.164425 -1.573485 21 1 0 -2.943115 -1.155419 0.022230 22 1 0 -2.942724 1.156359 0.023149 23 1 0 -2.188889 1.166359 -1.572577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.346523 0.000000 3 C 2.346516 1.558634 0.000000 4 H 1.098904 3.180970 3.180973 0.000000 5 H 3.132979 1.106122 2.251406 3.730206 0.000000 6 H 3.132993 2.251406 1.106122 3.730238 2.467110 7 H 1.099713 2.888546 2.888527 1.864927 3.849357 8 O 1.440268 2.382719 1.444027 2.055014 3.124283 9 O 1.440271 1.444029 2.382721 2.055018 2.018757 10 C 3.212672 2.496678 2.885161 4.288328 3.477014 11 H 3.721960 3.320893 3.887251 4.715878 4.248778 12 C 3.212644 2.885145 2.496688 4.288307 3.924146 13 H 3.721913 3.887231 3.320905 4.715841 4.951147 14 C 3.326279 2.544123 1.553289 4.316046 3.369170 15 H 3.878900 3.513762 2.199722 4.753886 4.280540 16 C 3.326318 1.553289 2.544123 4.316073 2.219237 17 H 3.878966 2.199723 3.513763 4.753935 2.537538 18 C 4.520249 2.482040 2.927618 5.517153 2.794539 19 C 4.520238 2.927643 2.482036 5.517148 3.409561 20 H 5.004731 2.720150 3.321427 5.893007 2.573172 21 H 5.363874 3.454566 3.941724 6.397689 3.788808 22 H 5.363845 3.941736 3.454564 6.397669 4.478693 23 H 5.004738 3.321487 2.720158 5.893024 3.517367 6 7 8 9 10 6 H 0.000000 7 H 3.849350 0.000000 8 O 2.018754 2.086451 0.000000 9 O 3.124317 2.086451 2.304671 0.000000 10 C 3.924148 2.795403 3.435322 2.951215 0.000000 11 H 4.951155 3.084478 4.238749 3.454012 1.078188 12 C 3.477023 2.795353 2.951264 3.435251 1.341355 13 H 4.248797 3.084389 3.454064 4.238662 2.162331 14 C 2.219237 3.385307 2.481311 3.487099 2.405647 15 H 2.537553 3.918007 2.768839 4.332164 3.353828 16 C 3.369145 3.385376 3.487136 2.481307 1.514344 17 H 4.280513 3.918121 4.332209 2.768856 2.187925 18 C 3.409493 4.651099 4.234623 3.790481 2.471551 19 C 2.794508 4.651071 3.790480 4.234624 2.860595 20 H 3.517250 5.329757 4.695378 4.083519 3.442199 21 H 4.478633 5.325295 5.178780 4.635918 2.752813 22 H 3.788792 5.325239 4.635920 5.178755 3.267830 23 H 2.573150 5.329738 4.083512 4.695424 3.869774 11 12 13 14 15 11 H 0.000000 12 C 2.162332 0.000000 13 H 2.619135 1.078187 0.000000 14 C 3.444040 1.514344 2.244818 0.000000 15 H 4.319039 2.187924 2.457241 1.107137 0.000000 16 C 2.244819 2.405646 3.444038 2.604751 3.711135 17 H 2.457242 3.353827 4.319038 3.711135 4.816879 18 C 3.291728 2.860603 3.858253 2.538677 3.516390 19 C 3.858243 2.471546 3.291721 1.554513 2.217083 20 H 4.226638 3.869770 4.895821 3.300914 4.216753 21 H 3.309784 3.267866 4.124273 3.284725 4.187202 22 H 4.124229 2.752790 3.309759 2.183520 2.529239 23 H 4.895822 3.442196 4.226628 2.196587 2.560073 16 17 18 19 20 16 C 0.000000 17 H 1.107136 0.000000 18 C 1.554513 2.217082 0.000000 19 C 2.538681 3.516391 1.546551 0.000000 20 H 2.196586 2.560080 1.102751 2.195617 0.000000 21 H 2.183520 2.529227 1.104451 2.189771 1.764854 22 H 3.284709 4.187181 2.189771 1.104452 2.915992 23 H 3.300936 4.216775 2.195618 1.102750 2.330784 21 22 23 21 H 0.000000 22 H 2.311778 0.000000 23 H 2.915977 1.764854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327373 -0.000001 0.334479 2 6 0 0.427914 -0.779306 -0.801703 3 6 0 0.427916 0.779328 -0.801675 4 1 0 3.390347 -0.000012 0.055774 5 1 0 0.405091 -1.233526 -1.810002 6 1 0 0.405056 1.233584 -1.809959 7 1 0 2.111007 0.000006 1.412697 8 8 0 1.722852 1.152335 -0.282811 9 8 0 1.722829 -1.152336 -0.282798 10 6 0 -0.602130 -0.670729 1.469997 11 1 0 -0.524915 -1.309649 2.335044 12 6 0 -0.602105 0.670627 1.470040 13 1 0 -0.524868 1.309486 2.335130 14 6 0 -0.724281 1.302372 0.099197 15 1 0 -0.707320 2.408435 0.144911 16 6 0 -0.724316 -1.302379 0.099111 17 1 0 -0.707388 -2.408445 0.144750 18 6 0 -2.040029 -0.773239 -0.537614 19 6 0 -2.040018 0.773313 -0.537546 20 1 0 -2.155180 -1.165308 -1.561861 21 1 0 -2.902034 -1.155871 0.037148 22 1 0 -2.902004 1.155907 0.037273 23 1 0 -2.155189 1.165476 -1.561753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267739 1.1684957 1.0611320 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.398098310660 -0.000001585000 0.632074168063 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.398098310660 -0.000001585000 0.632074168063 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.398098310660 -0.000001585000 0.632074168063 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.398098310660 -0.000001585000 0.632074168063 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.808640906154 -1.472674770878 -1.514998999608 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.808640906154 -1.472674770878 -1.514998999608 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.808640906154 -1.472674770878 -1.514998999608 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.808640906154 -1.472674770878 -1.514998999608 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.808644093617 1.472716858601 -1.514946852000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.808644093617 1.472716858601 -1.514946852000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.808644093617 1.472716858601 -1.514946852000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.808644093617 1.472716858601 -1.514946852000 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.406827376584 -0.000022223574 0.105397344599 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.406827376584 -0.000022223574 0.105397344599 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.765510241881 -2.331026725570 -3.420408876143 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.765510241881 -2.331026725570 -3.420408876143 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.765445740215 2.331135864184 -3.420326318861 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.765445740215 2.331135864184 -3.420326318861 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 3.989225103760 0.000010716605 2.669611232384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 3.989225103760 0.000010716605 2.669611232384 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.255718789236 2.177598127634 -0.534435978857 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.255718789236 2.177598127634 -0.534435978857 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.255718789236 2.177598127634 -0.534435978857 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.255718789236 2.177598127634 -0.534435978857 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.255675352457 -2.177599196768 -0.534409965644 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.255675352457 -2.177599196768 -0.534409965644 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.255675352457 -2.177599196768 -0.534409965644 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.255675352457 -2.177599196768 -0.534409965644 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.137860205557 -1.267493315633 2.777891372043 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.137860205557 -1.267493315633 2.777891372043 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.137860205557 -1.267493315633 2.777891372043 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.137860205557 -1.267493315633 2.777891372043 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -0.991945813742 -2.474877737942 4.412594419644 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -0.991945813742 -2.474877737942 4.412594419644 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.137813546637 1.267300497106 2.777972877200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.137813546637 1.267300497106 2.777972877200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.137813546637 1.267300497106 2.777972877200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.137813546637 1.267300497106 2.777972877200 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -0.991856418316 2.474570538719 4.412755251854 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -0.991856418316 2.474570538719 4.412755251854 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.368693400268 2.461127108429 0.187456012636 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.368693400268 2.461127108429 0.187456012636 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.368693400268 2.461127108429 0.187456012636 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.368693400268 2.461127108429 0.187456012636 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.336641222129 4.551282177243 0.273842914385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.336641222129 4.551282177243 0.273842914385 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.368758703229 -2.461139342448 0.187293296377 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.368758703229 -2.461139342448 0.187293296377 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.368758703229 -2.461139342448 0.187293296377 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.368758703229 -2.461139342448 0.187293296377 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.336770453719 -4.551300720790 0.273538513026 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.336770453719 -4.551300720790 0.273538513026 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.855096217768 -1.461209125894 -1.015943992388 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.855096217768 -1.461209125894 -1.015943992388 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.855096217768 -1.461209125894 -1.015943992388 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.855096217768 -1.461209125894 -1.015943992388 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.855075894446 1.461348970431 -1.015814156036 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.855075894446 1.461348970431 -1.015814156036 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.855075894446 1.461348970431 -1.015814156036 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.855075894446 1.461348970431 -1.015814156036 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -4.072700892956 -2.202112752801 -2.951488990540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -4.072700892956 -2.202112752801 -2.951488990540 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.484049693769 -2.184280557479 0.070199984402 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.484049693769 -2.184280557479 0.070199984402 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.483992086403 2.184347143481 0.070435749459 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.483992086403 2.184347143481 0.070435749459 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.072717070112 2.202431062718 -2.951286025922 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.072717070112 2.202431062718 -2.951286025922 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3239065293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580883792 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18921 -10.18902 -10.18417 Alpha occ. eigenvalues -- -10.18333 -1.06213 -0.97497 -0.86205 -0.74931 Alpha occ. eigenvalues -- -0.74898 -0.74083 -0.63563 -0.60866 -0.59304 Alpha occ. eigenvalues -- -0.59198 -0.52567 -0.49640 -0.49606 -0.47689 Alpha occ. eigenvalues -- -0.46104 -0.43033 -0.42455 -0.41245 -0.39978 Alpha occ. eigenvalues -- -0.38817 -0.38000 -0.37525 -0.34913 -0.34164 Alpha occ. eigenvalues -- -0.31703 -0.30652 -0.30442 -0.26325 -0.25403 Alpha occ. eigenvalues -- -0.23235 Alpha virt. eigenvalues -- 0.01468 0.07639 0.09035 0.11844 0.12077 Alpha virt. eigenvalues -- 0.13778 0.13863 0.14086 0.15927 0.16032 Alpha virt. eigenvalues -- 0.16431 0.18113 0.18330 0.19331 0.20293 Alpha virt. eigenvalues -- 0.20966 0.22028 0.22515 0.23252 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28705 0.30589 0.34318 0.40802 Alpha virt. eigenvalues -- 0.41241 0.48272 0.50675 0.52664 0.53342 Alpha virt. eigenvalues -- 0.53512 0.56044 0.56511 0.58060 0.59860 Alpha virt. eigenvalues -- 0.60460 0.61546 0.63617 0.64232 0.65557 Alpha virt. eigenvalues -- 0.68553 0.68664 0.70677 0.73107 0.74867 Alpha virt. eigenvalues -- 0.79250 0.80391 0.81909 0.82142 0.84062 Alpha virt. eigenvalues -- 0.84230 0.85033 0.85248 0.85973 0.86771 Alpha virt. eigenvalues -- 0.88533 0.89105 0.90073 0.91519 0.93323 Alpha virt. eigenvalues -- 0.94717 0.95287 0.97204 0.98270 1.01668 Alpha virt. eigenvalues -- 1.06267 1.10863 1.11564 1.14425 1.17304 Alpha virt. eigenvalues -- 1.19073 1.21368 1.26268 1.28327 1.30324 Alpha virt. eigenvalues -- 1.39399 1.39412 1.47839 1.49006 1.50907 Alpha virt. eigenvalues -- 1.58491 1.62197 1.64351 1.68466 1.70449 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74883 1.75290 1.76006 Alpha virt. eigenvalues -- 1.80423 1.82675 1.83050 1.86329 1.86749 Alpha virt. eigenvalues -- 1.92177 1.95441 1.96234 1.96547 1.98436 Alpha virt. eigenvalues -- 2.02636 2.03305 2.05960 2.06031 2.10103 Alpha virt. eigenvalues -- 2.10362 2.13483 2.20944 2.21951 2.22759 Alpha virt. eigenvalues -- 2.24035 2.27063 2.28974 2.30037 2.36046 Alpha virt. eigenvalues -- 2.39337 2.40485 2.43587 2.43838 2.46783 Alpha virt. eigenvalues -- 2.47801 2.54198 2.59407 2.61405 2.65754 Alpha virt. eigenvalues -- 2.66277 2.69367 2.69570 2.70079 2.74804 Alpha virt. eigenvalues -- 2.77568 2.84213 2.86888 2.89192 2.92691 Alpha virt. eigenvalues -- 2.97424 3.13484 4.00048 4.17343 4.18038 Alpha virt. eigenvalues -- 4.26847 4.30004 4.42923 4.43133 4.56418 Alpha virt. eigenvalues -- 4.56631 4.71887 4.98220 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14341 -19.14341 -10.27084 -10.23984 -10.23966 1 1 C 1S 0.00000 0.00003 0.99308 0.00008 0.00000 2 2S 0.00004 0.00033 0.04860 -0.00070 0.00000 3 2PX -0.00002 -0.00017 -0.00070 0.00006 0.00000 4 2PY 0.00041 -0.00005 0.00000 0.00000 0.00018 5 2PZ -0.00002 -0.00021 -0.00055 -0.00008 0.00000 6 3S -0.00034 -0.00292 -0.01440 0.00286 0.00000 7 3PX 0.00007 0.00056 0.00115 -0.00175 0.00000 8 3PY -0.00110 0.00013 0.00000 0.00000 0.00002 9 3PZ 0.00009 0.00078 0.00023 -0.00023 0.00000 10 4XX 0.00001 0.00012 -0.00870 0.00004 0.00000 11 4YY 0.00005 0.00041 -0.00876 -0.00007 0.00000 12 4ZZ 0.00001 0.00013 -0.00873 -0.00012 0.00000 13 4XY -0.00014 0.00002 0.00000 0.00000 -0.00001 14 4XZ 0.00001 0.00009 -0.00003 0.00019 0.00000 15 4YZ -0.00018 0.00002 0.00000 0.00000 0.00002 16 2 C 1S -0.00001 0.00000 -0.00021 0.70155 0.70328 17 2S -0.00007 0.00015 -0.00042 0.03502 0.03647 18 2PX -0.00022 0.00022 -0.00001 0.00037 0.00025 19 2PY 0.00008 -0.00010 -0.00015 0.00010 -0.00003 20 2PZ -0.00009 0.00007 -0.00003 0.00038 0.00046 21 3S 0.00140 -0.00129 0.00126 -0.01061 -0.02556 22 3PX 0.00123 -0.00086 0.00063 0.00022 0.00000 23 3PY -0.00023 0.00041 0.00049 0.00073 -0.00484 24 3PZ 0.00038 -0.00010 0.00087 -0.00158 -0.00469 25 4XX -0.00018 0.00016 0.00008 -0.00613 -0.00586 26 4YY -0.00010 0.00002 -0.00008 -0.00639 -0.00578 27 4ZZ -0.00005 0.00003 -0.00008 -0.00606 -0.00570 28 4XY 0.00005 -0.00008 0.00004 -0.00005 0.00001 29 4XZ -0.00005 0.00006 0.00013 0.00006 0.00004 30 4YZ 0.00002 -0.00005 0.00001 0.00012 -0.00001 31 3 C 1S 0.00001 -0.00001 -0.00021 0.70292 -0.70190 32 2S 0.00010 0.00013 -0.00042 0.03510 -0.03640 33 2PX 0.00026 0.00017 -0.00001 0.00037 -0.00025 34 2PY 0.00010 0.00008 0.00015 -0.00010 -0.00003 35 2PZ 0.00011 0.00005 -0.00003 0.00039 -0.00046 36 3S -0.00166 -0.00093 0.00126 -0.01066 0.02554 37 3PX -0.00140 -0.00056 0.00063 0.00022 0.00000 38 3PY -0.00031 -0.00035 -0.00049 -0.00072 -0.00484 39 3PZ -0.00040 -0.00001 0.00087 -0.00159 0.00468 40 4XX 0.00021 0.00011 0.00008 -0.00614 0.00584 41 4YY 0.00010 0.00000 -0.00008 -0.00640 0.00577 42 4ZZ 0.00005 0.00002 -0.00008 -0.00608 0.00568 43 4XY 0.00007 0.00007 -0.00004 0.00005 0.00001 44 4XZ 0.00006 0.00004 0.00013 0.00006 -0.00004 45 4YZ 0.00003 0.00004 -0.00001 -0.00012 -0.00001 46 4 H 1S 0.00002 0.00018 -0.00020 0.00000 0.00000 47 2S 0.00001 0.00011 0.00232 0.00037 0.00000 48 5 H 1S -0.00006 0.00009 0.00005 -0.00019 0.00013 49 2S 0.00001 0.00010 0.00024 0.00150 0.00098 50 6 H 1S 0.00008 0.00007 0.00005 -0.00019 -0.00013 51 2S 0.00001 0.00010 0.00024 0.00151 -0.00098 52 7 H 1S 0.00002 0.00015 -0.00003 -0.00020 0.00000 53 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 54 8 O 1S 0.77827 0.61626 -0.00010 -0.00007 0.00018 55 2S 0.02013 0.01599 -0.00015 -0.00012 0.00066 56 2PX -0.00027 -0.00021 -0.00009 0.00008 -0.00006 57 2PY -0.00063 -0.00047 0.00002 0.00000 -0.00002 58 2PZ 0.00008 0.00008 -0.00005 0.00006 0.00001 59 3S 0.01030 0.00813 0.00201 0.00123 -0.00547 60 3PX -0.00038 -0.00014 0.00064 -0.00060 0.00151 61 3PY -0.00026 -0.00037 -0.00003 0.00034 0.00063 62 3PZ -0.00008 -0.00005 0.00033 -0.00035 0.00000 63 4XX -0.00646 -0.00509 -0.00025 -0.00036 0.00055 64 4YY -0.00645 -0.00518 -0.00052 -0.00004 0.00048 65 4ZZ -0.00643 -0.00509 -0.00010 -0.00017 0.00041 66 4XY 0.00001 -0.00001 0.00015 -0.00008 0.00009 67 4XZ -0.00001 -0.00004 -0.00016 -0.00020 0.00026 68 4YZ 0.00003 0.00001 0.00023 0.00000 0.00009 69 9 O 1S -0.61625 0.77828 -0.00010 -0.00007 -0.00018 70 2S -0.01592 0.02018 -0.00015 -0.00012 -0.00066 71 2PX 0.00021 -0.00027 -0.00009 0.00008 0.00006 72 2PY -0.00050 0.00060 -0.00002 0.00000 -0.00002 73 2PZ -0.00006 0.00010 -0.00005 0.00006 -0.00001 74 3S -0.00817 0.01028 0.00201 0.00122 0.00548 75 3PX 0.00034 -0.00023 0.00064 -0.00060 -0.00151 76 3PY -0.00016 0.00042 0.00003 -0.00034 0.00063 77 3PZ 0.00007 -0.00007 0.00033 -0.00035 0.00000 78 4XX 0.00512 -0.00644 -0.00025 -0.00036 -0.00056 79 4YY 0.00509 -0.00652 -0.00052 -0.00004 -0.00048 80 4ZZ 0.00510 -0.00643 -0.00010 -0.00017 -0.00041 81 4XY 0.00001 0.00001 -0.00015 0.00008 0.00009 82 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 83 4YZ 0.00003 -0.00002 -0.00023 0.00000 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 85 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 86 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 87 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00006 88 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 89 3S 0.00020 0.00022 0.00100 -0.00004 0.00294 90 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 91 3PY 0.00007 0.00006 -0.00010 0.00043 0.00226 92 3PZ -0.00006 -0.00019 -0.00052 -0.00039 -0.00102 93 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 94 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 95 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 96 4XY 0.00002 -0.00001 -0.00001 0.00006 0.00009 97 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 98 4YZ 0.00000 0.00001 0.00003 0.00003 -0.00008 99 11 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 100 2S 0.00000 0.00009 0.00000 0.00027 0.00062 101 12 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 102 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 103 2PX 0.00004 0.00002 -0.00006 -0.00001 -0.00004 104 2PY 0.00001 0.00004 0.00004 0.00007 0.00006 105 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 106 3S -0.00014 0.00026 0.00100 -0.00004 -0.00294 107 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 108 3PY 0.00006 -0.00007 0.00010 -0.00043 0.00226 109 3PZ 0.00002 -0.00020 -0.00052 -0.00039 0.00102 110 4XX 0.00004 -0.00002 -0.00011 -0.00009 0.00016 111 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 112 4ZZ 0.00003 -0.00001 -0.00002 -0.00008 0.00015 113 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 114 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 115 4YZ 0.00000 -0.00001 -0.00003 -0.00003 -0.00008 116 13 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 117 2S 0.00002 0.00009 0.00000 0.00027 -0.00062 118 14 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 119 2S 0.00007 0.00006 0.00020 -0.00024 0.00047 120 2PX 0.00005 0.00004 -0.00003 -0.00007 -0.00021 121 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 122 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 123 3S 0.00013 -0.00005 -0.00135 0.00343 -0.00606 124 3PX -0.00026 -0.00030 -0.00021 0.00181 -0.00276 125 3PY 0.00004 0.00015 0.00074 -0.00048 0.00162 126 3PZ -0.00011 -0.00024 -0.00046 -0.00055 0.00019 127 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 128 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 129 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 130 4XY 0.00002 0.00002 0.00003 -0.00002 0.00008 131 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 132 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 133 15 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 134 2S -0.00004 -0.00005 -0.00021 0.00004 -0.00002 135 16 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 136 2S -0.00005 0.00007 0.00020 -0.00023 -0.00047 137 2PX -0.00004 0.00005 -0.00003 -0.00007 0.00021 138 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 139 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 140 3S -0.00014 -0.00002 -0.00135 0.00342 0.00606 141 3PX 0.00018 -0.00035 -0.00021 0.00180 0.00276 142 3PY 0.00001 -0.00016 -0.00074 0.00048 0.00162 143 3PZ 0.00005 -0.00025 -0.00046 -0.00055 -0.00019 144 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 145 4YY -0.00003 0.00002 0.00002 -0.00012 -0.00021 146 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 147 4XY 0.00001 -0.00003 -0.00003 0.00002 0.00008 148 4XZ -0.00002 0.00001 -0.00003 0.00006 0.00006 149 4YZ -0.00001 0.00000 -0.00003 0.00003 0.00002 150 17 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 151 2S 0.00002 -0.00006 -0.00021 0.00004 0.00002 152 18 C 1S -0.00002 0.00003 -0.00001 -0.00007 -0.00007 153 2S -0.00010 0.00011 -0.00005 -0.00016 -0.00019 154 2PX -0.00003 0.00003 0.00000 -0.00010 -0.00014 155 2PY 0.00001 0.00002 -0.00002 -0.00002 0.00004 156 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 157 3S 0.00060 -0.00055 0.00020 0.00045 0.00043 158 3PX 0.00040 -0.00031 0.00024 0.00041 0.00083 159 3PY 0.00009 0.00006 0.00011 -0.00009 -0.00040 160 3PZ -0.00011 0.00003 -0.00002 -0.00039 -0.00080 161 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 162 4YY -0.00002 0.00004 -0.00002 -0.00005 -0.00008 163 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 164 4XY 0.00000 0.00002 0.00001 -0.00002 0.00003 165 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 166 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 167 19 C 1S 0.00003 0.00002 -0.00001 -0.00007 0.00007 168 2S 0.00012 0.00008 -0.00005 -0.00016 0.00019 169 2PX 0.00003 0.00002 0.00000 -0.00010 0.00014 170 2PY 0.00001 -0.00002 0.00002 0.00002 0.00004 171 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 172 3S -0.00071 -0.00040 0.00020 0.00045 -0.00043 173 3PX -0.00046 -0.00021 0.00024 0.00041 -0.00083 174 3PY 0.00007 -0.00008 -0.00011 0.00009 -0.00040 175 3PZ 0.00012 0.00000 -0.00002 -0.00040 0.00080 176 4XX 0.00001 0.00001 0.00003 0.00001 0.00000 177 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 178 4ZZ 0.00004 0.00004 -0.00001 -0.00005 0.00008 179 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00003 180 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 181 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 182 20 H 1S -0.00005 0.00004 -0.00003 -0.00005 -0.00010 183 2S -0.00003 0.00004 0.00000 -0.00036 -0.00049 184 21 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 185 2S 0.00012 -0.00007 0.00009 0.00041 0.00059 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0.27089 175 3PZ 0.32290 176 4XX 0.00116 177 4YY -0.00241 178 4ZZ 0.00518 179 4XY 0.00706 180 4XZ 0.00730 181 4YZ 0.00693 182 20 H 1S 0.52933 183 2S 0.33566 184 21 H 1S 0.52799 185 2S 0.32798 186 22 H 1S 0.52799 187 2S 0.32798 188 23 H 1S 0.52933 189 2S 0.33566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.665295 -0.054727 -0.054726 0.363572 0.006333 0.006333 2 C -0.054727 4.900520 0.324459 0.003481 0.365956 -0.032273 3 C -0.054726 0.324459 4.900521 0.003482 -0.032273 0.365957 4 H 0.363572 0.003481 0.003482 0.608360 0.000141 0.000141 5 H 0.006333 0.365956 -0.032273 0.000141 0.615920 -0.004916 6 H 0.006333 -0.032273 0.365957 0.000141 -0.004916 0.615918 7 H 0.353233 0.000801 0.000800 -0.057970 -0.000474 -0.000474 8 O 0.254463 -0.036060 0.239085 -0.033396 0.002221 -0.043018 9 O 0.254462 0.239084 -0.036059 -0.033396 -0.043018 0.002221 10 C -0.000391 -0.026577 -0.027334 0.000430 0.005474 0.000678 11 H -0.000154 0.002319 0.000099 -0.000003 -0.000168 0.000017 12 C -0.000391 -0.027333 -0.026576 0.000430 0.000678 0.005474 13 H -0.000154 0.000099 0.002319 -0.000003 0.000017 -0.000168 14 C -0.000415 -0.047065 0.340551 -0.000392 0.002811 -0.057091 15 H -0.000357 0.005010 -0.035641 -0.000002 -0.000146 -0.003872 16 C -0.000414 0.340552 -0.047065 -0.000392 -0.057091 0.002811 17 H -0.000357 -0.035641 0.005010 -0.000002 -0.003872 -0.000146 18 C -0.000066 -0.036217 -0.015273 0.000013 0.000322 0.000282 19 C -0.000066 -0.015272 -0.036217 0.000013 0.000282 0.000321 20 H -0.000004 -0.004648 0.001406 0.000000 0.005115 -0.000351 21 H 0.000002 0.003855 0.000212 0.000000 -0.000217 0.000020 22 H 0.000002 0.000212 0.003855 0.000000 0.000020 -0.000217 23 H -0.000004 0.001406 -0.004648 0.000000 -0.000351 0.005115 7 8 9 10 11 12 1 C 0.353233 0.254463 0.254462 -0.000391 -0.000154 -0.000391 2 C 0.000801 -0.036060 0.239084 -0.026577 0.002319 -0.027333 3 C 0.000800 0.239085 -0.036059 -0.027334 0.000099 -0.026576 4 H -0.057970 -0.033396 -0.033396 0.000430 -0.000003 0.000430 5 H -0.000474 0.002221 -0.043018 0.005474 -0.000168 0.000678 6 H -0.000474 -0.043018 0.002221 0.000678 0.000017 0.005474 7 H 0.656669 -0.049022 -0.049023 0.001984 0.000413 0.001985 8 O -0.049022 8.276417 -0.048467 -0.001078 -0.000030 0.005840 9 O -0.049023 -0.048467 8.276423 0.005841 0.000196 -0.001078 10 C 0.001984 -0.001078 0.005841 4.947426 0.369096 0.660132 11 H 0.000413 -0.000030 0.000196 0.369096 0.589152 -0.046759 12 C 0.001985 0.005840 -0.001078 0.660132 -0.046759 4.947430 13 H 0.000413 0.000196 -0.000030 -0.046760 -0.006060 0.369096 14 C 0.002861 -0.050774 0.000026 -0.042518 0.005174 0.358566 15 H 0.000105 0.000559 -0.000059 0.005949 -0.000128 -0.036214 16 C 0.002861 0.000027 -0.050775 0.358563 -0.044150 -0.042518 17 H 0.000105 -0.000059 0.000559 -0.036214 -0.005897 0.005949 18 C -0.000108 0.000216 0.002981 -0.031747 0.003128 -0.031482 19 C -0.000108 0.002981 0.000216 -0.031482 -0.000074 -0.031748 20 H -0.000003 0.000001 0.000057 0.005331 -0.000189 0.000989 21 H 0.000002 0.000001 -0.000063 -0.004828 0.000595 0.002186 22 H 0.000002 -0.000063 0.000001 0.002186 -0.000019 -0.004828 23 H -0.000003 0.000057 0.000001 0.000989 0.000019 0.005331 13 14 15 16 17 18 1 C -0.000154 -0.000415 -0.000357 -0.000414 -0.000357 -0.000066 2 C 0.000099 -0.047065 0.005010 0.340552 -0.035641 -0.036217 3 C 0.002319 0.340551 -0.035641 -0.047065 0.005010 -0.015273 4 H -0.000003 -0.000392 -0.000002 -0.000392 -0.000002 0.000013 5 H 0.000017 0.002811 -0.000146 -0.057091 -0.003872 0.000322 6 H -0.000168 -0.057091 -0.003872 0.002811 -0.000146 0.000282 7 H 0.000413 0.002861 0.000105 0.002861 0.000105 -0.000108 8 O 0.000196 -0.050774 0.000559 0.000027 -0.000059 0.000216 9 O -0.000030 0.000026 -0.000059 -0.050775 0.000559 0.002981 10 C -0.046760 -0.042518 0.005949 0.358563 -0.036214 -0.031747 11 H -0.006060 0.005174 -0.000128 -0.044150 -0.005897 0.003128 12 C 0.369096 0.358566 -0.036214 -0.042518 0.005949 -0.031482 13 H 0.589153 -0.044150 -0.005897 0.005174 -0.000128 -0.000074 14 C -0.044150 5.078519 0.369027 0.006105 0.000120 -0.043318 15 H -0.005897 0.369027 0.605003 0.000120 0.000002 0.005141 16 C 0.005174 0.006105 0.000120 5.078519 0.369027 0.324298 17 H -0.000128 0.000120 0.000002 0.369027 0.605004 -0.035480 18 C -0.000074 -0.043318 0.005141 0.324298 -0.035480 5.119547 19 C 0.003128 0.324297 -0.035480 -0.043318 0.005141 0.350679 20 H 0.000019 0.001162 -0.000145 -0.035468 -0.001910 0.360644 21 H -0.000019 0.001585 -0.000131 -0.025618 -0.002446 0.365786 22 H 0.000595 -0.025619 -0.002446 0.001584 -0.000131 -0.031498 23 H -0.000189 -0.035467 -0.001910 0.001163 -0.000145 -0.033266 19 20 21 22 23 1 C -0.000066 -0.000004 0.000002 0.000002 -0.000004 2 C -0.015272 -0.004648 0.003855 0.000212 0.001406 3 C -0.036217 0.001406 0.000212 0.003855 -0.004648 4 H 0.000013 0.000000 0.000000 0.000000 0.000000 5 H 0.000282 0.005115 -0.000217 0.000020 -0.000351 6 H 0.000321 -0.000351 0.000020 -0.000217 0.005115 7 H -0.000108 -0.000003 0.000002 0.000002 -0.000003 8 O 0.002981 0.000001 0.000001 -0.000063 0.000057 9 O 0.000216 0.000057 -0.000063 0.000001 0.000001 10 C -0.031482 0.005331 -0.004828 0.002186 0.000989 11 H -0.000074 -0.000189 0.000595 -0.000019 0.000019 12 C -0.031748 0.000989 0.002186 -0.004828 0.005331 13 H 0.003128 0.000019 -0.000019 0.000595 -0.000189 14 C 0.324297 0.001162 0.001585 -0.025619 -0.035467 15 H -0.035480 -0.000145 -0.000131 -0.002446 -0.001910 16 C -0.043318 -0.035468 -0.025618 0.001584 0.001163 17 H 0.005141 -0.001910 -0.002446 -0.000131 -0.000145 18 C 0.350679 0.360644 0.365786 -0.031498 -0.033266 19 C 5.119548 -0.033266 -0.031498 0.365785 0.360644 20 H -0.033266 0.608048 -0.037340 0.004490 -0.008949 21 H -0.031498 -0.037340 0.590313 -0.010913 0.004490 22 H 0.365785 0.004490 -0.010913 0.590314 -0.037340 23 H 0.360644 -0.008949 0.004490 -0.037340 0.608048 Mulliken charges: 1 1 C 0.208531 2 C 0.128060 3 C 0.128058 4 H 0.145494 5 H 0.137237 6 H 0.137237 7 H 0.134950 8 O -0.520097 9 O -0.520100 10 C -0.115152 11 H 0.133423 12 C -0.115158 13 H 0.133422 14 C -0.143996 15 H 0.131512 16 C -0.143996 17 H 0.131512 18 C -0.274509 19 C -0.274508 20 H 0.135012 21 H 0.144028 22 H 0.144028 23 H 0.135012 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.488975 2 C 0.265297 3 C 0.265296 8 O -0.520097 9 O -0.520100 10 C 0.018271 12 C 0.018264 14 C -0.012484 16 C -0.012484 18 C 0.004531 19 C 0.004532 Electronic spatial extent (au): = 1341.9738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7047 Y= 0.0000 Z= 0.1955 Tot= 1.7159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1394 YY= -66.7182 ZZ= -62.0007 XY= 0.0000 XZ= 2.0646 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1866 YY= -1.7654 ZZ= 2.9521 XY= 0.0000 XZ= 2.0646 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.8271 YYY= -0.0002 ZZZ= -1.9690 XYY= -6.9991 XXY= -0.0003 XXZ= 3.5840 XZZ= 5.4043 YZZ= 0.0001 YYZ= 1.8701 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.1831 YYYY= -449.9138 ZZZZ= -349.9164 XXXY= -0.0004 XXXZ= 5.3065 YYYX= 0.0006 YYYZ= -0.0005 ZZZX= -2.1540 ZZZY= 0.0001 XXYY= -251.5232 XXZZ= -221.4184 YYZZ= -127.8586 XXYZ= 0.0002 YYXZ= -1.2662 ZZXY= -0.0001 N-N= 6.733239065293D+02 E-N=-2.511863925525D+03 KE= 4.957985487278D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143415 29.026999 2 O -19.143411 29.026840 3 O -10.270837 15.889647 4 O -10.239837 15.887613 5 O -10.239657 15.895888 6 O -10.194632 15.894948 7 O -10.194604 15.886115 8 O -10.189208 15.882905 9 O -10.189017 15.889561 10 O -10.184170 15.875328 11 O -10.183335 15.888556 12 O -1.062127 2.255857 13 O -0.974967 2.721629 14 O -0.862049 1.367206 15 O -0.749313 1.502920 16 O -0.748980 1.588006 17 O -0.740834 1.500604 18 O -0.635631 1.702706 19 O -0.608665 1.633327 20 O -0.593040 1.371618 21 O -0.591980 1.505071 22 O -0.525669 0.966305 23 O -0.496402 1.162398 24 O -0.496063 1.535568 25 O -0.476890 1.403838 26 O -0.461039 1.154459 27 O -0.430329 1.515944 28 O -0.424545 1.176005 29 O -0.412449 1.269271 30 O -0.399778 1.304854 31 O -0.388173 1.491207 32 O -0.379998 1.268903 33 O -0.375252 1.496563 34 O -0.349126 1.575325 35 O -0.341641 1.545985 36 O -0.317035 2.238170 37 O -0.306518 1.453930 38 O -0.304422 1.567235 39 O -0.263254 1.625308 40 O -0.254034 2.189096 41 O -0.232351 1.765564 42 V 0.014679 1.386287 43 V 0.076394 0.914493 44 V 0.090351 1.350499 45 V 0.118439 0.915295 46 V 0.120769 1.821537 47 V 0.137777 1.089127 48 V 0.138631 1.096114 49 V 0.140858 1.171737 50 V 0.159271 1.440607 51 V 0.160325 1.267789 52 V 0.164306 1.639903 53 V 0.181129 1.309295 54 V 0.183305 1.196191 55 V 0.193307 1.293949 56 V 0.202931 1.870036 57 V 0.209665 1.605384 58 V 0.220284 1.616463 59 V 0.225151 1.276213 60 V 0.232519 2.126661 61 V 0.239157 1.404242 62 V 0.253660 1.723329 63 V 0.287050 2.018173 64 V 0.305891 2.091381 65 V 0.343175 1.933502 66 V 0.408019 2.416397 67 V 0.412412 1.911489 68 V 0.482722 1.607363 69 V 0.506751 2.121700 70 V 0.526645 1.947092 71 V 0.533421 1.863103 72 V 0.535115 2.535291 73 V 0.560443 2.154852 74 V 0.565106 2.154571 75 V 0.580600 1.929035 76 V 0.598597 2.466236 77 V 0.604597 2.212298 78 V 0.615456 2.524655 79 V 0.636167 2.136133 80 V 0.642319 2.751997 81 V 0.655569 2.566359 82 V 0.685532 2.595567 83 V 0.686638 2.198812 84 V 0.706766 2.311141 85 V 0.731073 2.093495 86 V 0.748669 2.238967 87 V 0.792504 2.422574 88 V 0.803912 2.457664 89 V 0.819091 2.390770 90 V 0.821415 2.793028 91 V 0.840620 2.596836 92 V 0.842300 2.616361 93 V 0.850326 2.702587 94 V 0.852482 2.618522 95 V 0.859726 2.394183 96 V 0.867710 2.727281 97 V 0.885333 2.434857 98 V 0.891046 2.855257 99 V 0.900734 2.621219 100 V 0.915192 2.574275 101 V 0.933235 2.635405 102 V 0.947168 2.713567 103 V 0.952870 2.742770 104 V 0.972042 2.645156 105 V 0.982705 2.469545 106 V 1.016679 2.588732 107 V 1.062672 2.432731 108 V 1.108630 2.952152 109 V 1.115636 2.581746 110 V 1.144253 2.618607 111 V 1.173038 2.461300 112 V 1.190733 2.701485 113 V 1.213677 2.297625 114 V 1.262683 2.376034 115 V 1.283266 2.652843 116 V 1.303241 2.448365 117 V 1.393991 2.986828 118 V 1.394118 2.855785 119 V 1.478388 2.625376 120 V 1.490059 2.640732 121 V 1.509068 2.692672 122 V 1.584913 2.838611 123 V 1.621972 2.816999 124 V 1.643511 2.806461 125 V 1.684664 2.915517 126 V 1.704488 2.921832 127 V 1.708140 3.022755 128 V 1.710686 3.001162 129 V 1.748835 3.081482 130 V 1.752897 3.012218 131 V 1.760059 3.011689 132 V 1.804229 3.119387 133 V 1.826754 3.127520 134 V 1.830501 3.007650 135 V 1.863286 3.133296 136 V 1.867492 3.529123 137 V 1.921767 3.403335 138 V 1.954415 3.383155 139 V 1.962343 3.270926 140 V 1.965469 3.699367 141 V 1.984364 3.633551 142 V 2.026361 3.627959 143 V 2.033055 3.576828 144 V 2.059605 3.697412 145 V 2.060307 3.434553 146 V 2.101028 3.471336 147 V 2.103618 3.448333 148 V 2.134830 3.675253 149 V 2.209435 3.850190 150 V 2.219513 3.607725 151 V 2.227588 3.692515 152 V 2.240355 3.930854 153 V 2.270631 3.665486 154 V 2.289740 3.602976 155 V 2.300372 3.684831 156 V 2.360456 3.795225 157 V 2.393370 3.830257 158 V 2.404850 3.767175 159 V 2.435869 3.868698 160 V 2.438380 3.879704 161 V 2.467825 3.905133 162 V 2.478012 3.933637 163 V 2.541981 4.019386 164 V 2.594072 4.087208 165 V 2.614050 4.249970 166 V 2.657540 4.208827 167 V 2.662770 4.128856 168 V 2.693674 4.168531 169 V 2.695697 4.199939 170 V 2.700792 4.188584 171 V 2.748036 4.371889 172 V 2.775677 4.305787 173 V 2.842127 4.449073 174 V 2.868877 4.656515 175 V 2.891923 4.604265 176 V 2.926913 4.639966 177 V 2.974241 4.520291 178 V 3.134840 5.057194 179 V 4.000484 10.710809 180 V 4.173425 10.586974 181 V 4.180379 10.209345 182 V 4.268465 10.215642 183 V 4.300038 10.339246 184 V 4.429228 10.538514 185 V 4.431326 10.745079 186 V 4.564178 10.571494 187 V 4.566307 10.657654 188 V 4.718866 11.135342 189 V 4.982198 11.914254 Total kinetic energy from orbitals= 4.957985487278D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020036250 0.000010507 -0.023106564 2 6 0.013447284 -0.006346290 0.003679172 3 6 0.013450110 0.006339361 0.003683154 4 1 -0.001970874 -0.000002449 0.008356412 5 1 -0.006684921 0.005532697 0.005086921 6 1 -0.006686480 -0.005534178 0.005083852 7 1 0.007803805 -0.000000695 -0.001887066 8 8 0.002146951 -0.012203337 0.005525064 9 8 0.002150902 0.012199440 0.005533306 10 6 0.000531241 0.002994005 -0.006783864 11 1 0.000484763 0.000147532 0.007336671 12 6 0.000530111 -0.002989444 -0.006786051 13 1 0.000484621 -0.000152806 0.007336857 14 6 -0.001072815 0.001551900 -0.004350982 15 1 0.000215615 -0.008752704 -0.001316528 16 6 -0.001072659 -0.001547974 -0.004351807 17 1 0.000218631 0.008753456 -0.001309743 18 6 -0.008718577 -0.008354164 -0.000730167 19 6 -0.008715736 0.008357511 -0.000723189 20 1 0.001647922 0.000834126 0.002921425 21 1 0.005099416 0.001277118 -0.003058145 22 1 0.005099178 -0.001276507 -0.003059241 23 1 0.001647762 -0.000837105 0.002920511 ------------------------------------------------------------------- Cartesian Forces: Max 0.023106564 RMS 0.006510108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014186706 RMS 0.002981988 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07305 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25528 0.25753 0.27097 0.27424 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35839 0.36012 0.36214 0.36214 Eigenvalues --- 0.38974 0.39092 0.50961 RFO step: Lambda=-7.61534390D-03 EMin= 3.63877787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03097247 RMS(Int)= 0.00077294 Iteration 2 RMS(Cart)= 0.00073526 RMS(Int)= 0.00031027 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00031027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07663 -0.00399 0.00000 -0.01155 -0.01155 2.06508 R2 2.07816 -0.00342 0.00000 -0.00991 -0.00991 2.06824 R3 2.72171 -0.01419 0.00000 -0.03471 -0.03455 2.68716 R4 2.72172 -0.01419 0.00000 -0.03471 -0.03456 2.68716 R5 2.94539 -0.00415 0.00000 -0.01626 -0.01611 2.92928 R6 2.09027 -0.00680 0.00000 -0.02012 -0.02012 2.07014 R7 2.72882 -0.00613 0.00000 -0.01557 -0.01562 2.71320 R8 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R9 2.09027 -0.00680 0.00000 -0.02013 -0.02013 2.07014 R10 2.72882 -0.00613 0.00000 -0.01557 -0.01561 2.71320 R11 2.93529 -0.00287 0.00000 -0.01035 -0.01024 2.92505 R12 2.03748 0.00583 0.00000 0.01577 0.01577 2.05325 R13 2.53479 -0.00474 0.00000 -0.00999 -0.01032 2.52447 R14 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R15 2.03748 0.00583 0.00000 0.01578 0.01578 2.05325 R16 2.86170 -0.00009 0.00000 -0.00163 -0.00176 2.85993 R17 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R18 2.93760 0.00090 0.00000 0.00458 0.00457 2.94218 R19 2.09218 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R20 2.93760 0.00090 0.00000 0.00458 0.00457 2.94217 R21 2.92256 0.00294 0.00000 0.01419 0.01418 2.93674 R22 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 R23 2.08711 -0.00602 0.00000 -0.01771 -0.01771 2.06940 R24 2.08711 -0.00602 0.00000 -0.01772 -0.01772 2.06940 R25 2.08390 -0.00318 0.00000 -0.00930 -0.00930 2.07459 A1 2.02526 -0.00736 0.00000 -0.07075 -0.07073 1.95453 A2 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A3 1.87267 0.00099 0.00000 0.01702 0.01635 1.88902 A4 1.91520 0.00085 0.00000 0.00917 0.00888 1.92408 A5 1.91519 0.00085 0.00000 0.00917 0.00888 1.92407 A6 1.85487 0.00470 0.00000 0.02653 0.02623 1.88110 A7 1.99397 -0.00026 0.00000 -0.02957 -0.03086 1.96312 A8 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A9 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A10 1.81315 0.00200 0.00000 0.04190 0.04267 1.85583 A11 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91451 A12 1.94960 0.00284 0.00000 0.03564 0.03555 1.98515 A13 1.99397 -0.00026 0.00000 -0.02956 -0.03086 1.96312 A14 1.83208 -0.00146 0.00000 0.00229 0.00206 1.83414 A15 1.91425 0.00014 0.00000 -0.00344 -0.00354 1.91071 A16 1.81315 0.00200 0.00000 0.04190 0.04267 1.85582 A17 1.95526 -0.00289 0.00000 -0.03932 -0.04075 1.91450 A18 1.94961 0.00284 0.00000 0.03564 0.03555 1.98516 A19 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A20 1.90046 -0.00080 0.00000 -0.01096 -0.01072 1.88974 A21 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A22 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A23 2.00109 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A24 2.20503 -0.00451 0.00000 -0.02424 -0.02426 2.18077 A25 2.00110 -0.00009 0.00000 -0.00594 -0.00590 1.99519 A26 2.07706 0.00461 0.00000 0.03018 0.03016 2.10722 A27 1.90149 -0.00122 0.00000 0.00058 0.00064 1.90213 A28 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91469 A29 1.85009 0.00148 0.00000 0.00713 0.00702 1.85710 A30 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A31 1.87245 0.00145 0.00000 0.01384 0.01384 1.88629 A32 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A33 1.90147 -0.00122 0.00000 0.00058 0.00064 1.90212 A34 1.92729 -0.00051 0.00000 -0.01253 -0.01260 1.91470 A35 1.85009 0.00148 0.00000 0.00712 0.00702 1.85711 A36 1.95860 0.00058 0.00000 0.00289 0.00279 1.96139 A37 1.87246 0.00145 0.00000 0.01384 0.01384 1.88630 A38 1.94968 -0.00169 0.00000 -0.01083 -0.01080 1.93888 A39 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A40 1.92602 -0.00037 0.00000 -0.01057 -0.01061 1.91541 A41 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A42 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A43 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A44 1.85322 -0.00006 0.00000 0.00518 0.00514 1.85836 A45 1.91810 -0.00160 0.00000 -0.01078 -0.01079 1.90731 A46 1.90657 0.00021 0.00000 0.00162 0.00167 1.90825 A47 1.92602 -0.00037 0.00000 -0.01056 -0.01061 1.91541 A48 1.92456 0.00121 0.00000 0.01304 0.01298 1.93754 A49 1.93433 0.00067 0.00000 0.00217 0.00205 1.93638 A50 1.85322 -0.00005 0.00000 0.00518 0.00514 1.85836 D1 2.42310 0.00418 0.00000 0.02410 0.02451 2.44761 D2 -1.64560 -0.00378 0.00000 -0.04667 -0.04685 -1.69245 D3 0.42402 0.00035 0.00000 -0.01589 -0.01573 0.40828 D4 -2.42307 -0.00418 0.00000 -0.02411 -0.02451 -2.44758 D5 1.64564 0.00378 0.00000 0.04667 0.04684 1.69248 D6 -0.42399 -0.00035 0.00000 0.01589 0.01573 -0.40826 D7 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 D8 -1.97452 -0.00139 0.00000 -0.03732 -0.03710 -2.01163 D9 2.21175 -0.00398 0.00000 -0.07895 -0.07861 2.13314 D10 1.97460 0.00139 0.00000 0.03731 0.03709 2.01169 D11 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D12 -2.09687 -0.00259 0.00000 -0.04163 -0.04151 -2.13838 D13 -2.21168 0.00398 0.00000 0.07894 0.07859 -2.13309 D14 2.09695 0.00259 0.00000 0.04162 0.04149 2.13844 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00003 D16 0.25830 -0.00073 0.00000 -0.01381 -0.01356 0.24475 D17 2.35731 -0.00076 0.00000 -0.02706 -0.02781 2.32950 D18 -1.81497 -0.00150 0.00000 -0.02974 -0.02984 -1.84481 D19 -0.93832 -0.00087 0.00000 -0.00946 -0.00942 -0.94774 D20 -3.09686 -0.00043 0.00000 -0.00520 -0.00509 -3.10195 D21 1.07170 0.00099 0.00000 0.01053 0.01068 1.08238 D22 3.11147 0.00158 0.00000 0.06268 0.06205 -3.10967 D23 0.95293 0.00202 0.00000 0.06694 0.06638 1.01930 D24 -1.16170 0.00344 0.00000 0.08268 0.08215 -1.07955 D25 1.08543 -0.00090 0.00000 0.01231 0.01244 1.09786 D26 -1.07311 -0.00046 0.00000 0.01657 0.01676 -1.05635 D27 3.09545 0.00096 0.00000 0.03231 0.03253 3.12798 D28 -0.25837 0.00073 0.00000 0.01382 0.01356 -0.24481 D29 -2.35737 0.00076 0.00000 0.02707 0.02781 -2.32956 D30 1.81491 0.00151 0.00000 0.02976 0.02985 1.84476 D31 0.93827 0.00087 0.00000 0.00948 0.00943 0.94770 D32 3.09681 0.00043 0.00000 0.00522 0.00510 3.10192 D33 -1.07175 -0.00099 0.00000 -0.01052 -0.01067 -1.08241 D34 -3.11152 -0.00158 0.00000 -0.06267 -0.06204 3.10963 D35 -0.95298 -0.00202 0.00000 -0.06693 -0.06637 -1.01934 D36 1.16165 -0.00344 0.00000 -0.08267 -0.08213 1.07951 D37 -1.08548 0.00090 0.00000 -0.01230 -0.01243 -1.09790 D38 1.07306 0.00046 0.00000 -0.01656 -0.01675 1.05631 D39 -3.09550 -0.00096 0.00000 -0.03230 -0.03252 -3.12802 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14145 -0.00007 0.00000 0.00242 0.00233 -3.13940 D42 -3.14145 0.00007 0.00000 -0.00242 -0.00233 3.13941 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D44 -2.15220 0.00089 0.00000 0.00606 0.00609 -2.14611 D45 -0.01238 -0.00023 0.00000 -0.00752 -0.00759 -0.01997 D46 2.13547 -0.00098 0.00000 -0.00971 -0.00976 2.12572 D47 0.98926 0.00083 0.00000 0.00828 0.00831 0.99757 D48 3.12908 -0.00029 0.00000 -0.00529 -0.00537 3.12371 D49 -1.00626 -0.00104 0.00000 -0.00749 -0.00753 -1.01379 D50 -0.98926 -0.00083 0.00000 -0.00828 -0.00830 -0.99757 D51 -3.12909 0.00029 0.00000 0.00530 0.00537 -3.12371 D52 1.00625 0.00104 0.00000 0.00749 0.00754 1.01379 D53 2.15220 -0.00089 0.00000 -0.00606 -0.00609 2.14612 D54 0.01238 0.00023 0.00000 0.00752 0.00759 0.01997 D55 -2.13547 0.00098 0.00000 0.00971 0.00976 -2.12571 D56 1.07426 -0.00017 0.00000 0.00566 0.00588 1.08014 D57 -3.09532 0.00046 0.00000 0.01603 0.01618 -3.07914 D58 -1.06415 0.00030 0.00000 0.01719 0.01729 -1.04686 D59 -0.95547 -0.00017 0.00000 -0.00504 -0.00509 -0.96056 D60 1.15814 0.00045 0.00000 0.00533 0.00520 1.16334 D61 -3.09387 0.00030 0.00000 0.00649 0.00631 -3.08756 D62 -3.10881 -0.00081 0.00000 -0.01121 -0.01108 -3.11989 D63 -0.99520 -0.00018 0.00000 -0.00084 -0.00079 -0.99599 D64 1.03597 -0.00034 0.00000 0.00033 0.00032 1.03630 D65 -1.07428 0.00017 0.00000 -0.00566 -0.00588 -1.08016 D66 1.06412 -0.00030 0.00000 -0.01719 -0.01729 1.04683 D67 3.09529 -0.00046 0.00000 -0.01603 -0.01618 3.07912 D68 0.95544 0.00017 0.00000 0.00505 0.00510 0.96053 D69 3.09384 -0.00030 0.00000 -0.00649 -0.00631 3.08753 D70 -1.15817 -0.00045 0.00000 -0.00532 -0.00520 -1.16337 D71 3.10878 0.00081 0.00000 0.01121 0.01109 3.11986 D72 -1.03600 0.00034 0.00000 -0.00032 -0.00032 -1.03632 D73 0.99517 0.00018 0.00000 0.00084 0.00079 0.99596 D74 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D75 -2.10274 -0.00001 0.00000 -0.00341 -0.00335 -2.10610 D76 2.13351 -0.00110 0.00000 -0.01919 -0.01918 2.11433 D77 -2.13346 0.00110 0.00000 0.01918 0.01917 -2.11429 D78 2.04696 0.00109 0.00000 0.01577 0.01582 2.06278 D79 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D80 2.10279 0.00001 0.00000 0.00341 0.00334 2.10614 D81 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D82 -2.04691 -0.00109 0.00000 -0.01578 -0.01583 -2.06274 Item Value Threshold Converged? Maximum Force 0.014187 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.170109 0.001800 NO RMS Displacement 0.031023 0.001200 NO Predicted change in Energy=-4.142547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301060 -0.000468 0.299325 2 6 0 0.397837 -0.774839 -0.769280 3 6 0 0.398083 0.775271 -0.768714 4 1 0 3.360153 -0.000550 0.030039 5 1 0 0.317052 -1.193293 -1.778453 6 1 0 0.317399 1.194487 -1.777579 7 1 0 2.154032 -0.000819 1.383872 8 8 0 1.695055 1.148624 -0.278931 9 8 0 1.694673 -1.148963 -0.279721 10 6 0 -0.669364 -0.668399 1.480190 11 1 0 -0.605928 -1.291159 2.368280 12 6 0 -0.669136 0.667495 1.480692 13 1 0 -0.605490 1.289566 2.369250 14 6 0 -0.770442 1.291208 0.105507 15 1 0 -0.749518 2.383731 0.141370 16 6 0 -0.770875 -1.291042 0.104536 17 1 0 -0.750320 -2.383599 0.139576 18 6 0 -2.079802 -0.776472 -0.563269 19 6 0 -2.079550 0.777581 -0.562670 20 1 0 -2.153263 -1.168537 -1.586065 21 1 0 -2.944009 -1.169214 -0.017289 22 1 0 -2.943617 1.170180 -0.016366 23 1 0 -2.152906 1.170459 -1.585161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.315994 0.000000 3 C 2.315988 1.550111 0.000000 4 H 1.092791 3.164452 3.164454 0.000000 5 H 3.110672 1.095473 2.213907 3.735471 0.000000 6 H 3.110685 2.213907 1.095472 3.735498 2.387780 7 H 1.094468 2.884336 2.884320 1.813172 3.846659 8 O 1.421982 2.371272 1.435764 2.046610 3.103552 9 O 1.421984 1.435765 2.371273 2.046614 2.036173 10 C 3.265577 2.492059 2.877707 4.334278 3.444892 11 H 3.794343 3.334428 3.888304 4.781511 4.249337 12 C 3.265558 2.877696 2.492068 4.334265 3.880351 13 H 3.794313 3.888290 3.334438 4.781489 4.921292 14 C 3.337682 2.529561 1.547871 4.328528 3.302226 15 H 3.874969 3.481705 2.175404 4.752535 4.197427 16 C 3.337710 1.547871 2.529561 4.328546 2.176875 17 H 3.875017 2.175406 3.481706 4.752569 2.496987 18 C 4.531910 2.486189 2.930876 5.526951 2.719434 19 C 4.531903 2.930894 2.486187 5.526949 3.332593 20 H 4.975950 2.707442 3.309957 5.862913 2.477919 21 H 5.383026 3.448037 3.938939 6.411746 3.706319 22 H 5.383003 3.938946 3.448034 6.411730 4.395785 23 H 4.975960 3.310006 2.707454 5.862931 3.424234 6 7 8 9 10 6 H 0.000000 7 H 3.846654 0.000000 8 O 2.036170 2.072871 0.000000 9 O 3.103581 2.072869 2.297587 0.000000 10 C 3.880348 2.902844 3.462161 2.986118 0.000000 11 H 4.921292 3.201783 4.272563 3.510683 1.086535 12 C 3.444895 2.902808 2.986161 3.462104 1.335894 13 H 4.249348 3.201722 3.510732 4.272496 2.151310 14 C 2.176871 3.443269 2.499360 3.489932 2.395836 15 H 2.496994 3.957334 2.770935 4.316400 3.333821 16 C 3.302204 3.443320 3.489961 2.499353 1.513412 17 H 4.197404 3.957420 4.316435 2.770944 2.178465 18 C 3.332537 4.724230 4.246928 3.803395 2.485305 19 C 2.719408 4.724209 3.803397 4.246927 2.872762 20 H 3.424139 5.360679 4.678396 4.063684 3.442966 21 H 4.395735 5.414649 5.192471 4.646144 2.768984 22 H 3.706304 5.414604 4.646148 5.192448 3.285161 23 H 2.477904 5.360669 4.063684 4.678436 3.870230 11 12 13 14 15 11 H 0.000000 12 C 2.151310 0.000000 13 H 2.580725 1.086535 0.000000 14 C 3.437416 1.513412 2.269746 0.000000 15 H 4.299368 2.178465 2.486240 1.093311 0.000000 16 C 2.269746 2.395835 3.437415 2.582251 3.675020 17 H 2.486241 3.333820 4.299367 3.675020 4.767330 18 C 3.321323 2.872769 3.878373 2.537122 3.500437 19 C 3.878365 2.485300 3.321316 1.556932 2.200994 20 H 4.248073 3.870226 4.907381 3.289978 4.192033 21 H 3.342519 3.285193 4.148474 3.285293 4.179041 22 H 4.148436 2.768960 3.342493 2.179952 2.512302 23 H 4.907382 3.442965 4.248065 2.187269 2.534253 16 17 18 19 20 16 C 0.000000 17 H 1.093311 0.000000 18 C 1.556932 2.200993 0.000000 19 C 2.537124 3.500437 1.554053 0.000000 20 H 2.187267 2.534257 1.097827 2.200034 0.000000 21 H 2.179954 2.512292 1.095077 2.198804 1.756799 22 H 3.285277 4.179021 2.198803 1.095077 2.925443 23 H 3.289996 4.192051 2.200034 1.097827 2.338996 21 22 23 21 H 0.000000 22 H 2.339394 0.000000 23 H 2.925429 1.756799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340907 -0.000001 0.301150 2 6 0 0.438862 -0.775045 -0.769066 3 6 0 0.438864 0.775065 -0.769041 4 1 0 3.400265 -0.000010 0.032912 5 1 0 0.359142 -1.193863 -1.778172 6 1 0 0.359112 1.193917 -1.778131 7 1 0 2.192806 0.000002 1.385552 8 8 0 1.735293 1.148794 -0.278105 9 8 0 1.735273 -1.148793 -0.278094 10 6 0 -0.630578 -0.667989 1.479310 11 1 0 -0.567923 -1.290430 2.367680 12 6 0 -0.630562 0.667905 1.479347 13 1 0 -0.567892 1.290296 2.367750 14 6 0 -0.730606 1.291123 0.103845 15 1 0 -0.709889 2.383661 0.139347 16 6 0 -0.730631 -1.291128 0.103773 17 1 0 -0.709939 -2.383669 0.139215 18 6 0 -2.038979 -0.776997 -0.565505 19 6 0 -2.038972 0.777056 -0.565447 20 1 0 -2.111366 -1.169430 -1.588236 21 1 0 -2.903663 -1.169685 -0.020242 22 1 0 -2.903641 1.169709 -0.020135 23 1 0 -2.111379 1.169566 -1.588148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391595 1.1592975 1.0568938 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1804560261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000002 0.002837 -0.000001 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585297403 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007182855 0.000003614 -0.008442085 2 6 0.005307370 -0.002358082 0.001644131 3 6 0.005308131 0.002355013 0.001645303 4 1 0.002185803 -0.000001057 0.002047639 5 1 -0.001166342 0.000409988 -0.000773943 6 1 -0.001166238 -0.000409022 -0.000774222 7 1 0.002029202 -0.000001107 0.002516437 8 8 -0.003028362 -0.005488284 0.001025084 9 8 -0.003026176 0.005488908 0.001028339 10 6 0.000020170 -0.003865162 -0.001269773 11 1 0.000088510 0.001079763 0.000858817 12 6 0.000021766 0.003866095 -0.001266684 13 1 0.000088134 -0.001080436 0.000857989 14 6 -0.000156355 0.000402815 0.000861680 15 1 -0.000082905 0.000378278 -0.000031068 16 6 -0.000156231 -0.000403267 0.000861378 17 1 -0.000082841 -0.000378199 -0.000031262 18 6 -0.000740930 -0.001054723 -0.000602274 19 6 -0.000740545 0.001055413 -0.000601376 20 1 0.000554757 0.000226030 0.000034776 21 1 0.000685616 0.000214584 0.000188396 22 1 0.000685547 -0.000214890 0.000188157 23 1 0.000554772 -0.000226271 0.000034562 ------------------------------------------------------------------- Cartesian Forces: Max 0.008442085 RMS 0.002236206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004986836 RMS 0.000910069 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.14D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2848D-01 Trust test= 1.07D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01309 0.01619 Eigenvalues --- 0.01864 0.01959 0.02893 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04574 0.04871 0.04894 Eigenvalues --- 0.04934 0.05013 0.05474 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08335 Eigenvalues --- 0.08371 0.08820 0.09278 0.09739 0.10089 Eigenvalues --- 0.11664 0.12082 0.12377 0.15461 0.16000 Eigenvalues --- 0.16858 0.18497 0.20645 0.23439 0.24216 Eigenvalues --- 0.25524 0.25744 0.27037 0.27412 0.28053 Eigenvalues --- 0.30104 0.32012 0.32905 0.32975 0.33014 Eigenvalues --- 0.33177 0.33195 0.33358 0.33380 0.33767 Eigenvalues --- 0.34311 0.34766 0.35896 0.36214 0.36247 Eigenvalues --- 0.38949 0.39005 0.51770 RFO step: Lambda=-4.97103550D-04 EMin= 3.65828535D-03 Quartic linear search produced a step of 0.17044. Iteration 1 RMS(Cart)= 0.00715310 RMS(Int)= 0.00008106 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00006251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06508 0.00161 -0.00197 0.00682 0.00485 2.06993 R2 2.06824 0.00222 -0.00169 0.00878 0.00709 2.07533 R3 2.68716 -0.00399 -0.00589 -0.00924 -0.01509 2.67207 R4 2.68716 -0.00399 -0.00589 -0.00924 -0.01509 2.67207 R5 2.92928 0.00012 -0.00275 0.00526 0.00251 2.93179 R6 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R7 2.71320 -0.00499 -0.00266 -0.01288 -0.01556 2.69765 R8 2.92505 -0.00010 -0.00175 0.00099 -0.00074 2.92431 R9 2.07014 0.00064 -0.00343 0.00444 0.00101 2.07116 R10 2.71320 -0.00499 -0.00266 -0.01288 -0.01555 2.69765 R11 2.92505 -0.00010 -0.00175 0.00099 -0.00074 2.92431 R12 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R13 2.52447 0.00254 -0.00176 0.00619 0.00438 2.52885 R14 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R15 2.05325 0.00009 0.00269 -0.00141 0.00128 2.05453 R16 2.85993 -0.00047 -0.00030 -0.00165 -0.00197 2.85796 R17 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R18 2.94218 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R19 2.06606 0.00038 -0.00445 0.00415 -0.00030 2.06576 R20 2.94217 -0.00008 0.00078 -0.00104 -0.00026 2.94191 R21 2.93674 0.00115 0.00242 0.00265 0.00506 2.94180 R22 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 R23 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R24 2.06940 -0.00053 -0.00302 0.00006 -0.00296 2.06644 R25 2.07459 -0.00015 -0.00159 0.00048 -0.00110 2.07349 A1 1.95453 -0.00241 -0.01206 -0.01930 -0.03134 1.92319 A2 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A3 1.88902 0.00064 0.00279 0.00636 0.00896 1.89798 A4 1.92408 0.00047 0.00151 0.00385 0.00527 1.92935 A5 1.92407 0.00047 0.00151 0.00385 0.00528 1.92935 A6 1.88110 0.00030 0.00447 -0.00040 0.00400 1.88509 A7 1.96312 -0.00018 -0.00526 -0.00184 -0.00734 1.95578 A8 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A9 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A10 1.85583 0.00076 0.00727 0.00710 0.01453 1.87035 A11 1.91451 -0.00038 -0.00695 0.00025 -0.00697 1.90754 A12 1.98515 0.00010 0.00606 -0.00546 0.00060 1.98574 A13 1.96312 -0.00018 -0.00526 -0.00184 -0.00733 1.95578 A14 1.83414 -0.00067 0.00035 -0.00269 -0.00240 1.83174 A15 1.91071 0.00036 -0.00060 0.00244 0.00182 1.91253 A16 1.85582 0.00076 0.00727 0.00710 0.01452 1.87035 A17 1.91450 -0.00038 -0.00695 0.00026 -0.00697 1.90754 A18 1.98516 0.00010 0.00606 -0.00546 0.00059 1.98575 A19 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89177 A20 1.88974 0.00056 -0.00183 0.00381 0.00204 1.89178 A21 2.18077 -0.00140 -0.00414 -0.00863 -0.01277 2.16800 A22 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A23 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A24 2.18077 -0.00140 -0.00413 -0.00863 -0.01277 2.16800 A25 1.99519 -0.00002 -0.00101 0.00279 0.00179 1.99698 A26 2.10722 0.00143 0.00514 0.00585 0.01099 2.11821 A27 1.90213 -0.00001 0.00011 -0.00130 -0.00118 1.90095 A28 1.91469 0.00034 -0.00215 0.00405 0.00188 1.91658 A29 1.85710 -0.00083 0.00120 -0.00779 -0.00662 1.85048 A30 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A31 1.88629 0.00027 0.00236 -0.00012 0.00223 1.88852 A32 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A33 1.90212 -0.00001 0.00011 -0.00130 -0.00117 1.90094 A34 1.91470 0.00034 -0.00215 0.00405 0.00188 1.91658 A35 1.85711 -0.00083 0.00120 -0.00779 -0.00662 1.85049 A36 1.96139 -0.00001 0.00048 0.00273 0.00319 1.96458 A37 1.88630 0.00027 0.00236 -0.00012 0.00223 1.88853 A38 1.93888 0.00019 -0.00184 0.00174 -0.00010 1.93878 A39 1.90731 0.00017 -0.00184 0.00313 0.00129 1.90860 A40 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A41 1.90825 -0.00025 0.00029 -0.00362 -0.00332 1.90492 A42 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A43 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A44 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 A45 1.90731 0.00017 -0.00184 0.00314 0.00129 1.90860 A46 1.90825 -0.00025 0.00028 -0.00362 -0.00333 1.90492 A47 1.91541 -0.00019 -0.00181 -0.00203 -0.00385 1.91156 A48 1.93754 -0.00001 0.00221 -0.00107 0.00113 1.93867 A49 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93524 A50 1.85836 0.00031 0.00088 0.00497 0.00583 1.86419 D1 2.44761 0.00119 0.00418 0.00706 0.01135 2.45896 D2 -1.69245 -0.00108 -0.00798 -0.01027 -0.01832 -1.71077 D3 0.40828 -0.00005 -0.00268 -0.00356 -0.00623 0.40206 D4 -2.44758 -0.00119 -0.00418 -0.00706 -0.01136 -2.45894 D5 1.69248 0.00108 0.00798 0.01026 0.01831 1.71079 D6 -0.40826 0.00005 0.00268 0.00355 0.00622 -0.40204 D7 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D8 -2.01163 -0.00043 -0.00632 -0.00597 -0.01225 -2.02387 D9 2.13314 -0.00035 -0.01340 0.00080 -0.01253 2.12062 D10 2.01169 0.00042 0.00632 0.00595 0.01223 2.02392 D11 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D12 -2.13838 0.00008 -0.00707 0.00676 -0.00029 -2.13867 D13 -2.13309 0.00035 0.01340 -0.00082 0.01251 -2.12058 D14 2.13844 -0.00008 0.00707 -0.00678 0.00027 2.13871 D15 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D16 0.24475 -0.00013 -0.00231 -0.00216 -0.00442 0.24033 D17 2.32950 -0.00030 -0.00474 -0.00221 -0.00710 2.32240 D18 -1.84481 -0.00018 -0.00509 -0.00031 -0.00540 -1.85022 D19 -0.94774 0.00021 -0.00161 0.00428 0.00269 -0.94505 D20 -3.10195 0.00000 -0.00087 -0.00089 -0.00174 -3.10369 D21 1.08238 0.00007 0.00182 -0.00063 0.00122 1.08360 D22 -3.10967 0.00044 0.01058 0.00479 0.01525 -3.09442 D23 1.01930 0.00024 0.01131 -0.00038 0.01082 1.03013 D24 -1.07955 0.00031 0.01400 -0.00012 0.01378 -1.06577 D25 1.09786 -0.00033 0.00212 -0.00086 0.00127 1.09913 D26 -1.05635 -0.00053 0.00286 -0.00604 -0.00315 -1.05950 D27 3.12798 -0.00046 0.00555 -0.00578 -0.00019 3.12779 D28 -0.24481 0.00013 0.00231 0.00218 0.00444 -0.24037 D29 -2.32956 0.00030 0.00474 0.00223 0.00712 -2.32244 D30 1.84476 0.00018 0.00509 0.00033 0.00542 1.85018 D31 0.94770 -0.00021 0.00161 -0.00427 -0.00267 0.94503 D32 3.10192 0.00000 0.00087 0.00091 0.00175 3.10367 D33 -1.08241 -0.00007 -0.00182 0.00064 -0.00121 -1.08362 D34 3.10963 -0.00044 -0.01057 -0.00478 -0.01523 3.09440 D35 -1.01934 -0.00024 -0.01131 0.00040 -0.01081 -1.03015 D36 1.07951 -0.00031 -0.01400 0.00013 -0.01377 1.06575 D37 -1.09790 0.00033 -0.00212 0.00088 -0.00126 -1.09916 D38 1.05631 0.00053 -0.00286 0.00605 0.00317 1.05948 D39 -3.12802 0.00046 -0.00554 0.00579 0.00021 -3.12781 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.13940 -0.00003 0.00040 -0.00136 -0.00097 -3.14037 D42 3.13941 0.00003 -0.00040 0.00136 0.00097 3.14037 D43 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14611 -0.00042 0.00104 -0.00287 -0.00183 -2.14794 D45 -0.01997 0.00000 -0.00129 0.00316 0.00185 -0.01812 D46 2.12572 0.00042 -0.00166 0.00707 0.00541 2.13112 D47 0.99757 -0.00044 0.00142 -0.00414 -0.00273 0.99484 D48 3.12371 -0.00003 -0.00091 0.00188 0.00095 3.12466 D49 -1.01379 0.00040 -0.00128 0.00579 0.00450 -1.00929 D50 -0.99757 0.00044 -0.00142 0.00414 0.00273 -0.99484 D51 -3.12371 0.00003 0.00092 -0.00188 -0.00095 -3.12466 D52 1.01379 -0.00040 0.00128 -0.00579 -0.00450 1.00929 D53 2.14612 0.00042 -0.00104 0.00287 0.00183 2.14794 D54 0.01997 0.00000 0.00129 -0.00316 -0.00185 0.01812 D55 -2.12571 -0.00042 0.00166 -0.00707 -0.00541 -2.13112 D56 1.08014 -0.00005 0.00100 -0.00019 0.00085 1.08099 D57 -3.07914 -0.00011 0.00276 -0.00182 0.00096 -3.07818 D58 -1.04686 0.00000 0.00295 0.00093 0.00389 -1.04297 D59 -0.96056 0.00025 -0.00087 0.00540 0.00452 -0.95604 D60 1.16334 0.00019 0.00089 0.00377 0.00463 1.16797 D61 -3.08756 0.00031 0.00108 0.00651 0.00756 -3.08000 D62 -3.11989 -0.00004 -0.00189 0.00092 -0.00094 -3.12083 D63 -0.99599 -0.00010 -0.00013 -0.00071 -0.00083 -0.99682 D64 1.03630 0.00001 0.00006 0.00204 0.00210 1.03839 D65 -1.08016 0.00005 -0.00100 0.00020 -0.00084 -1.08101 D66 1.04683 0.00000 -0.00295 -0.00092 -0.00388 1.04295 D67 3.07912 0.00011 -0.00276 0.00183 -0.00095 3.07816 D68 0.96053 -0.00025 0.00087 -0.00539 -0.00451 0.95602 D69 3.08753 -0.00031 -0.00108 -0.00651 -0.00755 3.07998 D70 -1.16337 -0.00019 -0.00089 -0.00376 -0.00462 -1.16800 D71 3.11986 0.00004 0.00189 -0.00091 0.00095 3.12081 D72 -1.03632 -0.00001 -0.00005 -0.00203 -0.00209 -1.03841 D73 0.99596 0.00010 0.00013 0.00071 0.00084 0.99680 D74 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D75 -2.10610 0.00020 -0.00057 0.00313 0.00257 -2.10352 D76 2.11433 -0.00015 -0.00327 -0.00143 -0.00469 2.10964 D77 -2.11429 0.00015 0.00327 0.00141 0.00468 -2.10961 D78 2.06278 0.00035 0.00270 0.00455 0.00726 2.07004 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D80 2.10614 -0.00020 0.00057 -0.00315 -0.00259 2.10355 D81 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D82 -2.06274 -0.00035 -0.00270 -0.00457 -0.00727 -2.07001 Item Value Threshold Converged? Maximum Force 0.004987 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.028798 0.001800 NO RMS Displacement 0.007166 0.001200 NO Predicted change in Energy=-3.525865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292758 -0.000469 0.289362 2 6 0 0.396306 -0.775501 -0.765969 3 6 0 0.396555 0.775938 -0.765397 4 1 0 3.357301 -0.000552 0.031369 5 1 0 0.301813 -1.186713 -1.777508 6 1 0 0.302172 1.187926 -1.776631 7 1 0 2.167150 -0.000836 1.380373 8 8 0 1.687419 1.143839 -0.279425 9 8 0 1.687040 -1.144175 -0.280235 10 6 0 -0.669860 -0.669554 1.481569 11 1 0 -0.605291 -1.281273 2.378038 12 6 0 -0.669636 0.668656 1.482071 13 1 0 -0.604864 1.279680 2.379000 14 6 0 -0.770271 1.294396 0.108907 15 1 0 -0.750457 2.386828 0.143320 16 6 0 -0.770700 -1.294230 0.107935 17 1 0 -0.751249 -2.386694 0.141528 18 6 0 -2.075263 -0.777814 -0.566627 19 6 0 -2.075011 0.778919 -0.566033 20 1 0 -2.138349 -1.168497 -1.590018 21 1 0 -2.939420 -1.171143 -0.024138 22 1 0 -2.939031 1.172113 -0.023229 23 1 0 -2.137987 1.170405 -1.589124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304545 0.000000 3 C 2.304542 1.551439 0.000000 4 H 1.095360 3.162876 3.162877 0.000000 5 H 3.105317 1.096009 2.210281 3.743665 0.000000 6 H 3.105325 2.210282 1.096009 3.743683 2.374640 7 H 1.098218 2.888386 2.888376 1.798965 3.854608 8 O 1.414000 2.363802 1.427533 2.048104 3.097681 9 O 1.414001 1.427534 2.363804 2.048107 2.040219 10 C 3.262842 2.489851 2.876724 4.332283 3.439940 11 H 3.794959 3.338230 3.888058 4.780088 4.254450 12 C 3.262830 2.876718 2.489857 4.332274 3.874399 13 H 3.794941 3.888050 3.338237 4.780075 4.917491 14 C 3.330374 2.531953 1.547479 4.326634 3.296033 15 H 3.870617 3.484566 2.176321 4.752452 4.191307 16 C 3.330391 1.547479 2.531953 4.326645 2.171806 17 H 3.870646 2.176321 3.484567 4.752472 2.496316 18 C 4.518472 2.479596 2.926352 5.520370 2.698874 19 C 4.518468 2.926364 2.479595 5.520369 3.313710 20 H 4.952885 2.694064 3.299479 5.847663 2.447422 21 H 5.370703 3.440046 3.933105 6.404847 3.685124 22 H 5.370687 3.933108 3.440044 6.404836 4.375458 23 H 4.952894 3.299511 2.694073 5.847677 3.397663 6 7 8 9 10 6 H 0.000000 7 H 3.854604 0.000000 8 O 2.040215 2.072524 0.000000 9 O 3.097702 2.072522 2.288014 0.000000 10 C 3.874396 2.916513 3.456336 2.980637 0.000000 11 H 4.917490 3.212675 4.266122 3.512832 1.087210 12 C 3.439941 2.916490 2.980667 3.456299 1.338210 13 H 4.254456 3.212637 3.512867 4.266078 2.146886 14 C 2.171802 3.452926 2.492732 3.483740 2.398204 15 H 2.496319 3.967829 2.768931 4.311470 3.337496 16 C 3.296019 3.452959 3.483758 2.492725 1.512368 17 H 4.191293 3.967884 4.311492 2.768933 2.179656 18 C 3.313674 4.732079 4.234738 3.790932 2.486359 19 C 2.698857 4.732065 3.790935 4.234737 2.874925 20 H 3.397602 5.359475 4.658439 4.043480 3.440937 21 H 4.375426 5.423958 5.179956 4.633621 2.769413 22 H 3.685114 5.423928 4.633625 5.179940 3.287140 23 H 2.447415 5.359470 4.043482 4.658466 3.869108 11 12 13 14 15 11 H 0.000000 12 C 2.146886 0.000000 13 H 2.560953 1.087210 0.000000 14 C 3.436604 1.512368 2.276158 0.000000 15 H 4.297674 2.179657 2.499047 1.093153 0.000000 16 C 2.276158 2.398204 3.436604 2.588626 3.681284 17 H 2.499047 3.337495 4.297674 3.681284 4.773523 18 C 3.329466 2.874930 3.882276 2.540355 3.503441 19 C 3.882270 2.486356 3.329461 1.556793 2.200681 20 H 4.255403 3.869106 4.908997 3.289959 4.191783 21 H 3.351229 3.287163 4.151115 3.286608 4.180761 22 H 4.151088 2.769395 3.351210 2.176220 2.508611 23 H 4.908997 3.440937 4.255398 2.183879 2.531065 16 17 18 19 20 16 C 0.000000 17 H 1.093153 0.000000 18 C 1.556793 2.200680 0.000000 19 C 2.540356 3.503440 1.556733 0.000000 20 H 2.183877 2.531068 1.097243 2.201133 0.000000 21 H 2.176222 2.508606 1.093513 2.200817 1.758892 22 H 3.286596 4.180747 2.200817 1.093513 2.928204 23 H 3.289971 4.191796 2.201134 1.097243 2.338902 21 22 23 21 H 0.000000 22 H 2.343256 0.000000 23 H 2.928194 1.758893 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.334017 -0.000001 0.291934 2 6 0 0.439021 -0.775712 -0.765512 3 6 0 0.439022 0.775727 -0.765494 4 1 0 3.398885 -0.000006 0.035284 5 1 0 0.345870 -1.187301 -1.777023 6 1 0 0.345850 1.187339 -1.776993 7 1 0 2.207032 0.000001 1.382786 8 8 0 1.729214 1.144007 -0.278026 9 8 0 1.729200 -1.144007 -0.278018 10 6 0 -0.629997 -0.669133 1.480641 11 1 0 -0.566462 -1.280521 2.377409 12 6 0 -0.629986 0.669077 1.480665 13 1 0 -0.566443 1.280432 2.377456 14 6 0 -0.728988 1.294312 0.107152 15 1 0 -0.709391 2.386759 0.141200 16 6 0 -0.729004 -1.294315 0.107104 17 1 0 -0.709422 -2.386764 0.141112 18 6 0 -2.032797 -0.778348 -0.569288 19 6 0 -2.032793 0.778386 -0.569250 20 1 0 -2.094530 -1.169407 -1.592618 21 1 0 -2.897575 -1.171621 -0.027749 22 1 0 -2.897560 1.171636 -0.027676 23 1 0 -2.094540 1.169496 -1.592559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388859 1.1640833 1.0613250 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1165363833 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000014 -0.000001 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585671954 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160734 0.000000054 -0.000791327 2 6 0.001300358 -0.001202460 0.000422864 3 6 0.001300710 0.001201602 0.000423343 4 1 0.000715853 -0.000000138 -0.000115197 5 1 0.000085775 -0.000147396 -0.000558082 6 1 0.000085924 0.000147671 -0.000558120 7 1 0.000115593 -0.000000211 0.000784358 8 8 -0.001054453 -0.000973602 -0.000152654 9 8 -0.001053878 0.000974364 -0.000152559 10 6 -0.000137742 -0.001016793 -0.000235508 11 1 0.000025060 0.000407902 -0.000168733 12 6 -0.000137225 0.001017055 -0.000234701 13 1 0.000024943 -0.000407823 -0.000169071 14 6 -0.000282729 -0.000616625 0.000751722 15 1 0.000008203 0.000467638 0.000034178 16 6 -0.000282498 0.000616202 0.000752185 17 1 0.000008138 -0.000467661 0.000033826 18 6 0.000021294 0.000301004 -0.000039655 19 6 0.000021206 -0.000300986 -0.000039743 20 1 -0.000017041 0.000060426 -0.000162607 21 1 -0.000445580 0.000082814 0.000169142 22 1 -0.000445683 -0.000082760 0.000168989 23 1 -0.000016962 -0.000060276 -0.000162649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300710 RMS 0.000526082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800915 RMS 0.000250271 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-04 DEPred=-3.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 8.4853D-01 2.5590D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01266 0.01620 Eigenvalues --- 0.01843 0.01963 0.02912 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04624 0.04843 0.04889 Eigenvalues --- 0.04941 0.05010 0.05486 0.06542 0.06946 Eigenvalues --- 0.07469 0.07569 0.07740 0.07809 0.08290 Eigenvalues --- 0.08389 0.08813 0.09081 0.09850 0.10130 Eigenvalues --- 0.11741 0.12148 0.12370 0.14942 0.16000 Eigenvalues --- 0.16847 0.18518 0.20476 0.23425 0.24224 Eigenvalues --- 0.25535 0.25595 0.27280 0.27634 0.28067 Eigenvalues --- 0.30093 0.32525 0.32905 0.33014 0.33075 Eigenvalues --- 0.33179 0.33195 0.33353 0.33380 0.33766 Eigenvalues --- 0.34048 0.35473 0.35889 0.36214 0.36461 Eigenvalues --- 0.37858 0.39016 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.13268708D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08136 -0.08136 Iteration 1 RMS(Cart)= 0.00557672 RMS(Int)= 0.00002287 Iteration 2 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06993 0.00072 0.00039 0.00206 0.00245 2.07238 R2 2.07533 0.00077 0.00058 0.00219 0.00276 2.07809 R3 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R4 2.67207 -0.00007 -0.00123 -0.00033 -0.00156 2.67052 R5 2.93179 0.00064 0.00020 0.00274 0.00294 2.93474 R6 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R7 2.69765 -0.00075 -0.00127 -0.00196 -0.00322 2.69443 R8 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R9 2.07116 0.00056 0.00008 0.00156 0.00164 2.07280 R10 2.69765 -0.00075 -0.00127 -0.00195 -0.00322 2.69442 R11 2.92431 0.00080 -0.00006 0.00316 0.00310 2.92741 R12 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R13 2.52885 0.00034 0.00036 0.00043 0.00078 2.52963 R14 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R15 2.05453 -0.00037 0.00010 -0.00091 -0.00081 2.05372 R16 2.85796 -0.00049 -0.00016 -0.00167 -0.00183 2.85613 R17 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R18 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R19 2.06576 0.00047 -0.00002 0.00121 0.00119 2.06695 R20 2.94191 0.00044 -0.00002 0.00165 0.00163 2.94354 R21 2.94180 -0.00027 0.00041 -0.00136 -0.00095 2.94085 R22 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 R23 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R24 2.06644 0.00041 -0.00024 0.00114 0.00090 2.06734 R25 2.07349 0.00013 -0.00009 0.00033 0.00024 2.07373 A1 1.92319 -0.00014 -0.00255 -0.00143 -0.00398 1.91921 A2 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A3 1.89798 0.00025 0.00073 0.00115 0.00188 1.89986 A4 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A5 1.92935 0.00011 0.00043 0.00013 0.00056 1.92991 A6 1.88509 -0.00059 0.00033 -0.00108 -0.00079 1.88430 A7 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A8 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A9 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A10 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87064 A11 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90727 A12 1.98574 0.00042 0.00005 0.00308 0.00314 1.98888 A13 1.95578 0.00006 -0.00060 -0.00075 -0.00135 1.95443 A14 1.83174 -0.00025 -0.00020 -0.00076 -0.00097 1.83077 A15 1.91253 -0.00016 0.00015 -0.00099 -0.00084 1.91169 A16 1.87035 -0.00009 0.00118 -0.00090 0.00029 1.87063 A17 1.90754 0.00001 -0.00057 0.00030 -0.00028 1.90726 A18 1.98575 0.00042 0.00005 0.00308 0.00313 1.98888 A19 1.89177 0.00060 0.00017 0.00421 0.00435 1.89612 A20 1.89178 0.00060 0.00017 0.00421 0.00435 1.89612 A21 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A22 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A23 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A24 2.16800 -0.00029 -0.00104 -0.00182 -0.00286 2.16514 A25 1.99698 0.00007 0.00015 0.00007 0.00022 1.99719 A26 2.11821 0.00021 0.00089 0.00175 0.00265 2.12086 A27 1.90095 0.00009 -0.00010 0.00039 0.00030 1.90125 A28 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A29 1.85048 0.00010 -0.00054 0.00116 0.00062 1.85111 A30 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A31 1.88852 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A32 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A33 1.90094 0.00009 -0.00010 0.00039 0.00030 1.90124 A34 1.91658 -0.00009 0.00015 -0.00037 -0.00022 1.91636 A35 1.85049 0.00010 -0.00054 0.00116 0.00062 1.85111 A36 1.96458 0.00001 0.00026 -0.00039 -0.00013 1.96445 A37 1.88853 -0.00016 0.00018 -0.00048 -0.00030 1.88823 A38 1.93878 0.00006 -0.00001 -0.00021 -0.00022 1.93856 A39 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A40 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91176 A41 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A42 1.93523 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A43 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A44 1.86419 0.00004 0.00047 0.00045 0.00092 1.86510 A45 1.90860 0.00005 0.00010 -0.00006 0.00005 1.90865 A46 1.90492 0.00015 -0.00027 0.00207 0.00180 1.90672 A47 1.91156 0.00001 -0.00031 0.00052 0.00020 1.91177 A48 1.93867 -0.00022 0.00009 -0.00194 -0.00185 1.93682 A49 1.93524 -0.00003 -0.00009 -0.00095 -0.00104 1.93419 A50 1.86419 0.00004 0.00047 0.00044 0.00092 1.86510 D1 2.45896 -0.00015 0.00092 -0.01113 -0.01020 2.44876 D2 -1.71077 -0.00009 -0.00149 -0.01208 -0.01356 -1.72433 D3 0.40206 -0.00027 -0.00051 -0.01253 -0.01303 0.38903 D4 -2.45894 0.00015 -0.00092 0.01112 0.01019 -2.44875 D5 1.71079 0.00009 0.00149 0.01207 0.01356 1.72434 D6 -0.40204 0.00027 0.00051 0.01252 0.01302 -0.38902 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D8 -2.02387 0.00022 -0.00100 0.00187 0.00088 -2.02300 D9 2.12062 -0.00005 -0.00102 -0.00081 -0.00183 2.11878 D10 2.02392 -0.00022 0.00099 -0.00189 -0.00089 2.02303 D11 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 -2.13867 -0.00027 -0.00002 -0.00269 -0.00272 -2.14139 D13 -2.12058 0.00005 0.00102 0.00080 0.00182 -2.11876 D14 2.13871 0.00027 0.00002 0.00268 0.00270 2.14141 D15 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D16 0.24033 -0.00007 -0.00036 -0.00708 -0.00745 0.23288 D17 2.32240 -0.00016 -0.00058 -0.00876 -0.00935 2.31305 D18 -1.85022 0.00005 -0.00044 -0.00709 -0.00753 -1.85775 D19 -0.94505 0.00005 0.00022 -0.00031 -0.00009 -0.94514 D20 -3.10369 0.00004 -0.00014 0.00016 0.00002 -3.10367 D21 1.08360 -0.00004 0.00010 -0.00007 0.00004 1.08364 D22 -3.09442 0.00006 0.00124 0.00108 0.00231 -3.09211 D23 1.03013 0.00005 0.00088 0.00154 0.00242 1.03255 D24 -1.06577 -0.00002 0.00112 0.00132 0.00244 -1.06333 D25 1.09913 -0.00010 0.00010 -0.00001 0.00009 1.09922 D26 -1.05950 -0.00012 -0.00026 0.00046 0.00019 -1.05931 D27 3.12779 -0.00019 -0.00002 0.00023 0.00021 3.12800 D28 -0.24037 0.00007 0.00036 0.00709 0.00746 -0.23291 D29 -2.32244 0.00016 0.00058 0.00877 0.00936 -2.31308 D30 1.85018 -0.00005 0.00044 0.00710 0.00755 1.85773 D31 0.94503 -0.00005 -0.00022 0.00032 0.00010 0.94513 D32 3.10367 -0.00004 0.00014 -0.00015 -0.00001 3.10366 D33 -1.08362 0.00004 -0.00010 0.00007 -0.00003 -1.08365 D34 3.09440 -0.00006 -0.00124 -0.00107 -0.00231 3.09209 D35 -1.03015 -0.00005 -0.00088 -0.00154 -0.00241 -1.03256 D36 1.06575 0.00002 -0.00112 -0.00131 -0.00243 1.06332 D37 -1.09916 0.00010 -0.00010 0.00002 -0.00008 -1.09924 D38 1.05948 0.00012 0.00026 -0.00045 -0.00018 1.05929 D39 -3.12781 0.00019 0.00002 -0.00022 -0.00020 -3.12801 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -3.14037 0.00001 -0.00008 -0.00122 -0.00130 3.14151 D42 3.14037 -0.00001 0.00008 0.00122 0.00130 -3.14151 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14794 0.00007 -0.00015 0.00212 0.00197 -2.14596 D45 -0.01812 0.00002 0.00015 0.00167 0.00182 -0.01629 D46 2.13112 -0.00001 0.00044 0.00080 0.00124 2.13236 D47 0.99484 0.00008 -0.00022 0.00094 0.00071 0.99555 D48 3.12466 0.00003 0.00008 0.00049 0.00056 3.12522 D49 -1.00929 0.00000 0.00037 -0.00038 -0.00002 -1.00931 D50 -0.99484 -0.00008 0.00022 -0.00094 -0.00071 -0.99555 D51 -3.12466 -0.00003 -0.00008 -0.00049 -0.00056 -3.12522 D52 1.00929 0.00000 -0.00037 0.00038 0.00002 1.00931 D53 2.14794 -0.00007 0.00015 -0.00212 -0.00198 2.14597 D54 0.01812 -0.00002 -0.00015 -0.00167 -0.00182 0.01629 D55 -2.13112 0.00001 -0.00044 -0.00080 -0.00124 -2.13236 D56 1.08099 0.00010 0.00007 0.00055 0.00062 1.08162 D57 -3.07818 -0.00004 0.00008 -0.00057 -0.00049 -3.07867 D58 -1.04297 0.00010 0.00032 0.00144 0.00176 -1.04121 D59 -0.95604 0.00002 0.00037 -0.00026 0.00011 -0.95593 D60 1.16797 -0.00012 0.00038 -0.00139 -0.00101 1.16697 D61 -3.08000 0.00002 0.00062 0.00062 0.00124 -3.07876 D62 -3.12083 0.00008 -0.00008 0.00070 0.00062 -3.12021 D63 -0.99682 -0.00006 -0.00007 -0.00043 -0.00049 -0.99731 D64 1.03839 0.00008 0.00017 0.00158 0.00175 1.04015 D65 -1.08101 -0.00010 -0.00007 -0.00055 -0.00062 -1.08163 D66 1.04295 -0.00010 -0.00032 -0.00143 -0.00175 1.04120 D67 3.07816 0.00004 -0.00008 0.00057 0.00050 3.07866 D68 0.95602 -0.00002 -0.00037 0.00027 -0.00010 0.95592 D69 3.07998 -0.00002 -0.00061 -0.00061 -0.00123 3.07875 D70 -1.16800 0.00012 -0.00038 0.00139 0.00102 -1.16698 D71 3.12081 -0.00008 0.00008 -0.00069 -0.00061 3.12020 D72 -1.03841 -0.00008 -0.00017 -0.00157 -0.00175 -1.04016 D73 0.99680 0.00006 0.00007 0.00043 0.00050 0.99730 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D75 -2.10352 -0.00009 0.00021 -0.00131 -0.00110 -2.10462 D76 2.10964 0.00002 -0.00038 0.00000 -0.00039 2.10925 D77 -2.10961 -0.00002 0.00038 -0.00001 0.00038 -2.10923 D78 2.07004 -0.00011 0.00059 -0.00131 -0.00072 2.06932 D79 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D80 2.10355 0.00009 -0.00021 0.00130 0.00109 2.10464 D81 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D82 -2.07001 0.00011 -0.00059 0.00130 0.00071 -2.06930 Item Value Threshold Converged? Maximum Force 0.000801 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.044122 0.001800 NO RMS Displacement 0.005576 0.001200 NO Predicted change in Energy=-2.961434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.300702 -0.000472 0.284467 2 6 0 0.397799 -0.776279 -0.762036 3 6 0 0.398049 0.776717 -0.761461 4 1 0 3.363799 -0.000548 0.015245 5 1 0 0.303985 -1.186442 -1.775004 6 1 0 0.304353 1.187662 -1.774123 7 1 0 2.190498 -0.000850 1.378611 8 8 0 1.687743 1.142844 -0.276048 9 8 0 1.687367 -1.143182 -0.276873 10 6 0 -0.675786 -0.669758 1.482855 11 1 0 -0.612216 -1.278661 2.380791 12 6 0 -0.675564 0.668864 1.483357 13 1 0 -0.611794 1.277072 2.381750 14 6 0 -0.772659 1.294500 0.110959 15 1 0 -0.753460 2.387555 0.145865 16 6 0 -0.773084 -1.294332 0.109988 17 1 0 -0.754245 -2.387419 0.144074 18 6 0 -2.076778 -0.777563 -0.567966 19 6 0 -2.076526 0.778668 -0.567376 20 1 0 -2.137131 -1.167225 -1.592047 21 1 0 -2.943775 -1.169176 -0.027811 22 1 0 -2.943391 1.170152 -0.026916 23 1 0 -2.136763 1.169125 -1.591161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306097 0.000000 3 C 2.306095 1.552995 0.000000 4 H 1.096656 3.162765 3.162765 0.000000 5 H 3.104002 1.096877 2.211359 3.738155 0.000000 6 H 3.104007 2.211360 1.096877 3.738167 2.374104 7 H 1.099680 2.897832 2.897825 1.798722 3.861327 8 O 1.413176 2.362874 1.425828 2.049722 3.096326 9 O 1.413177 1.425829 2.362875 2.049724 2.039612 10 C 3.277737 2.490676 2.877910 4.349709 3.441012 11 H 3.809650 3.339144 3.888311 4.799799 4.256591 12 C 3.277729 2.877905 2.490680 4.349703 3.875383 13 H 3.809639 3.888306 3.339149 4.799791 4.917943 14 C 3.339551 2.533814 1.549120 4.335503 3.297134 15 H 3.879405 3.487051 2.178076 4.761504 4.193016 16 C 3.339562 1.549120 2.533815 4.335510 2.173686 17 H 3.879423 2.178076 3.487052 4.761516 2.499011 18 C 4.526902 2.482176 2.928821 5.526641 2.700399 19 C 4.526899 2.928828 2.482175 5.526640 3.314642 20 H 4.957517 2.695854 3.300897 5.848483 2.448038 21 H 5.382186 3.443773 3.936055 6.415063 3.687943 22 H 5.382177 3.936057 3.443772 6.415057 4.376619 23 H 4.957522 3.300916 2.695859 5.848491 3.397020 6 7 8 9 10 6 H 0.000000 7 H 3.861325 0.000000 8 O 2.039609 2.073329 0.000000 9 O 3.096339 2.073328 2.286026 0.000000 10 C 3.875382 2.945146 3.459123 2.984169 0.000000 11 H 4.917943 3.239193 4.267586 3.517046 1.086781 12 C 3.441012 2.945132 2.984189 3.459099 1.338622 13 H 4.256595 3.239169 3.517069 4.267558 2.145287 14 C 2.173684 3.473495 2.495265 3.484886 2.397872 15 H 2.499013 3.986355 2.772506 4.313055 3.337774 16 C 3.297125 3.473516 3.484899 2.495261 1.511398 17 H 4.193008 3.986389 4.313069 2.772506 2.179185 18 C 3.314621 4.754165 4.236130 3.793046 2.486014 19 C 2.700388 4.754156 3.793048 4.236129 2.874623 20 H 3.396982 5.377138 4.658104 4.044385 3.440643 21 H 4.376600 5.450116 5.182473 4.637908 2.770435 22 H 3.687937 5.450097 4.637910 5.182462 3.287356 23 H 2.448033 5.377134 4.044386 4.658120 3.868529 11 12 13 14 15 11 H 0.000000 12 C 2.145287 0.000000 13 H 2.555733 1.086781 0.000000 14 C 3.434973 1.511398 2.276549 0.000000 15 H 4.296043 2.179186 2.500484 1.093781 0.000000 16 C 2.276548 2.397872 3.434973 2.588832 3.682114 17 H 2.500484 3.337774 4.296042 3.682114 4.774974 18 C 3.330346 2.874626 3.881820 2.540691 3.504097 19 C 3.881816 2.486012 3.330344 1.557655 2.201756 20 H 4.256904 3.868528 4.908391 3.289696 4.191818 21 H 3.354031 3.287370 4.150693 3.286747 4.180667 22 H 4.150676 2.770424 3.354019 2.178658 2.511517 23 H 4.908391 3.440643 4.256901 2.184882 2.532856 16 17 18 19 20 16 C 0.000000 17 H 1.093781 0.000000 18 C 1.557655 2.201756 0.000000 19 C 2.540691 3.504097 1.556232 0.000000 20 H 2.184881 2.532857 1.097370 2.200028 0.000000 21 H 2.178659 2.511515 1.093989 2.199397 1.759975 22 H 3.286739 4.180659 2.199397 1.093989 2.926264 23 H 3.289703 4.191826 2.200028 1.097370 2.336350 21 22 23 21 H 0.000000 22 H 2.339328 0.000000 23 H 2.926258 1.759975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342225 -0.000001 0.287843 2 6 0 0.441572 -0.776493 -0.762234 3 6 0 0.441573 0.776503 -0.762223 4 1 0 3.405865 -0.000004 0.020778 5 1 0 0.349877 -1.187039 -1.775241 6 1 0 0.349865 1.187065 -1.775222 7 1 0 2.229802 0.000000 1.381762 8 8 0 1.730221 1.143013 -0.274328 9 8 0 1.730212 -1.143013 -0.274324 10 6 0 -0.636580 -0.669329 1.480437 11 1 0 -0.574734 -1.277896 2.378721 12 6 0 -0.636573 0.669293 1.480453 13 1 0 -0.574722 1.277838 2.378752 14 6 0 -0.730984 1.294415 0.107633 15 1 0 -0.712031 2.387486 0.142181 16 6 0 -0.730994 -1.294417 0.107602 17 1 0 -0.712050 -2.387489 0.142124 18 6 0 -2.033393 -0.778103 -0.573181 19 6 0 -2.033391 0.778128 -0.573156 20 1 0 -2.091608 -1.168146 -1.597241 21 1 0 -2.901422 -1.169659 -0.034644 22 1 0 -2.901412 1.169669 -0.034598 23 1 0 -2.091614 1.168204 -1.597203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401454 1.1612324 1.0588951 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8144282646 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000639 0.000000 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585701450 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000248024 -0.000000247 0.000248218 2 6 0.000250338 -0.000267973 -0.000231475 3 6 0.000250337 0.000267971 -0.000231504 4 1 -0.000051190 0.000000036 -0.000258331 5 1 0.000013544 -0.000033067 -0.000067032 6 1 0.000013604 0.000033002 -0.000067100 7 1 -0.000110377 0.000000058 0.000057756 8 8 -0.000524705 0.000180328 0.000150483 9 8 -0.000524573 -0.000180064 0.000149927 10 6 0.000123070 -0.000151005 -0.000075343 11 1 -0.000001672 0.000024918 -0.000073414 12 6 0.000123222 0.000151053 -0.000075248 13 1 -0.000001665 -0.000024880 -0.000073447 14 6 -0.000093880 0.000005408 0.000335928 15 1 -0.000004948 0.000091451 -0.000028678 16 6 -0.000093852 -0.000005573 0.000335940 17 1 -0.000004938 -0.000091430 -0.000028772 18 6 0.000245945 0.000130532 -0.000055621 19 6 0.000245902 -0.000130550 -0.000055581 20 1 -0.000034812 -0.000047378 -0.000022120 21 1 -0.000016307 -0.000070489 0.000043769 22 1 -0.000016334 0.000070466 0.000043741 23 1 -0.000034735 0.000047432 -0.000022097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524705 RMS 0.000161549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384926 RMS 0.000086413 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.95D-05 DEPred=-2.96D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 8.4853D-01 1.2179D-01 Trust test= 9.96D-01 RLast= 4.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01052 0.01164 0.01621 Eigenvalues --- 0.01840 0.01966 0.03032 0.03159 0.03711 Eigenvalues --- 0.04257 0.04479 0.04605 0.04831 0.04887 Eigenvalues --- 0.04944 0.05003 0.05535 0.06534 0.06854 Eigenvalues --- 0.07466 0.07565 0.07737 0.07817 0.08202 Eigenvalues --- 0.08376 0.08838 0.09660 0.10132 0.10208 Eigenvalues --- 0.11743 0.12147 0.12391 0.15065 0.16000 Eigenvalues --- 0.16865 0.18519 0.21661 0.23567 0.24233 Eigenvalues --- 0.25343 0.25536 0.27275 0.28069 0.28765 Eigenvalues --- 0.29801 0.32440 0.32905 0.33014 0.33071 Eigenvalues --- 0.33193 0.33195 0.33343 0.33380 0.33702 Eigenvalues --- 0.33877 0.34851 0.35907 0.36214 0.36233 Eigenvalues --- 0.37161 0.39042 0.51347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.87015833D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98732 0.03258 -0.01990 Iteration 1 RMS(Cart)= 0.00121756 RMS(Int)= 0.00000202 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07238 0.00001 0.00007 0.00025 0.00032 2.07270 R2 2.07809 0.00007 0.00011 0.00041 0.00052 2.07861 R3 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R4 2.67052 0.00020 -0.00028 0.00042 0.00014 2.67065 R5 2.93474 0.00025 0.00001 0.00176 0.00177 2.93650 R6 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R7 2.69443 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R8 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R9 2.07280 0.00007 0.00000 0.00036 0.00036 2.07315 R10 2.69442 -0.00038 -0.00027 -0.00112 -0.00139 2.69304 R11 2.92741 -0.00010 -0.00005 0.00024 0.00019 2.92760 R12 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R13 2.52963 0.00014 0.00008 0.00020 0.00028 2.52991 R14 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R15 2.05372 -0.00007 0.00004 -0.00029 -0.00025 2.05347 R16 2.85613 -0.00012 -0.00002 -0.00063 -0.00065 2.85548 R17 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R18 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R19 2.06695 0.00009 -0.00002 0.00035 0.00032 2.06727 R20 2.94354 -0.00012 -0.00003 -0.00027 -0.00029 2.94325 R21 2.94085 0.00008 0.00011 -0.00031 -0.00020 2.94065 R22 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 R23 2.06734 0.00006 -0.00007 0.00031 0.00023 2.06757 R24 2.06734 0.00006 -0.00007 0.00031 0.00023 2.06757 R25 2.07373 0.00004 -0.00002 0.00014 0.00012 2.07384 A1 1.91921 0.00018 -0.00057 0.00139 0.00081 1.92002 A2 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A3 1.89986 -0.00008 0.00015 -0.00082 -0.00066 1.89920 A4 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A5 1.92991 -0.00005 0.00010 -0.00015 -0.00005 1.92986 A6 1.88430 0.00009 0.00009 0.00050 0.00059 1.88489 A7 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A8 1.83077 0.00008 -0.00004 0.00005 0.00002 1.83079 A9 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A10 1.87064 0.00007 0.00029 0.00065 0.00094 1.87158 A11 1.90727 0.00009 -0.00014 0.00089 0.00076 1.90802 A12 1.98888 -0.00023 -0.00003 -0.00200 -0.00203 1.98685 A13 1.95443 -0.00002 -0.00013 0.00060 0.00047 1.95490 A14 1.83077 0.00008 -0.00004 0.00006 0.00002 1.83079 A15 1.91169 0.00000 0.00005 -0.00022 -0.00017 1.91152 A16 1.87063 0.00007 0.00029 0.00065 0.00094 1.87157 A17 1.90726 0.00009 -0.00014 0.00089 0.00076 1.90802 A18 1.98888 -0.00023 -0.00003 -0.00201 -0.00203 1.98685 A19 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89700 A20 1.89612 -0.00011 -0.00001 0.00090 0.00088 1.89701 A21 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A22 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A23 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A24 2.16514 0.00001 -0.00022 -0.00023 -0.00045 2.16469 A25 1.99719 0.00003 0.00003 0.00020 0.00023 1.99742 A26 2.12086 -0.00003 0.00019 0.00003 0.00022 2.12108 A27 1.90125 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A28 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A29 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A30 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A31 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A32 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A33 1.90124 -0.00006 -0.00003 -0.00080 -0.00083 1.90042 A34 1.91636 0.00002 0.00004 -0.00009 -0.00005 1.91631 A35 1.85111 -0.00006 -0.00014 -0.00010 -0.00024 1.85087 A36 1.96445 0.00001 0.00007 0.00028 0.00034 1.96479 A37 1.88823 0.00005 0.00005 0.00069 0.00074 1.88896 A38 1.93856 0.00003 0.00000 -0.00001 -0.00001 1.93855 A39 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A40 1.91176 0.00000 -0.00008 0.00021 0.00013 1.91190 A41 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A42 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A43 1.93682 0.00000 0.00005 -0.00009 -0.00004 1.93678 A44 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 A45 1.90865 0.00003 0.00003 0.00022 0.00024 1.90889 A46 1.90672 -0.00006 -0.00009 -0.00032 -0.00041 1.90631 A47 1.91177 0.00000 -0.00008 0.00021 0.00013 1.91190 A48 1.93682 0.00000 0.00005 -0.00008 -0.00004 1.93678 A49 1.93419 0.00003 -0.00001 0.00022 0.00021 1.93440 A50 1.86510 -0.00001 0.00010 -0.00026 -0.00015 1.86495 D1 2.44876 -0.00015 0.00036 -0.00648 -0.00612 2.44264 D2 -1.72433 -0.00001 -0.00019 -0.00538 -0.00558 -1.72991 D3 0.38903 -0.00005 0.00004 -0.00534 -0.00530 0.38373 D4 -2.44875 0.00015 -0.00036 0.00647 0.00612 -2.44263 D5 1.72434 0.00001 0.00019 0.00538 0.00557 1.72991 D6 -0.38902 0.00005 -0.00004 0.00533 0.00529 -0.38373 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D8 -2.02300 -0.00012 -0.00025 -0.00110 -0.00136 -2.02436 D9 2.11878 0.00010 -0.00023 0.00137 0.00115 2.11993 D10 2.02303 0.00012 0.00025 0.00109 0.00135 2.02438 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 -2.14139 0.00022 0.00003 0.00247 0.00250 -2.13889 D13 -2.11876 -0.00010 0.00023 -0.00138 -0.00116 -2.11992 D14 2.14141 -0.00023 -0.00003 -0.00248 -0.00251 2.13890 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D16 0.23288 -0.00004 0.00001 -0.00316 -0.00315 0.22973 D17 2.31305 0.00001 -0.00002 -0.00213 -0.00216 2.31089 D18 -1.85775 0.00004 -0.00001 -0.00180 -0.00182 -1.85957 D19 -0.94514 -0.00001 0.00005 -0.00044 -0.00039 -0.94553 D20 -3.10367 0.00000 -0.00003 -0.00020 -0.00024 -3.10391 D21 1.08364 -0.00001 0.00002 -0.00009 -0.00006 1.08358 D22 -3.09211 -0.00004 0.00027 -0.00163 -0.00136 -3.09347 D23 1.03255 -0.00003 0.00018 -0.00139 -0.00121 1.03134 D24 -1.06333 -0.00004 0.00024 -0.00127 -0.00103 -1.06436 D25 1.09922 -0.00005 0.00002 -0.00178 -0.00176 1.09746 D26 -1.05931 -0.00004 -0.00007 -0.00154 -0.00160 -1.06091 D27 3.12800 -0.00005 -0.00001 -0.00142 -0.00143 3.12657 D28 -0.23291 0.00004 -0.00001 0.00317 0.00316 -0.22974 D29 -2.31308 -0.00001 0.00002 0.00214 0.00217 -2.31091 D30 1.85773 -0.00004 0.00001 0.00181 0.00183 1.85955 D31 0.94513 0.00001 -0.00005 0.00045 0.00040 0.94552 D32 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D33 -1.08365 0.00001 -0.00002 0.00009 0.00007 -1.08359 D34 3.09209 0.00004 -0.00027 0.00164 0.00136 3.09346 D35 -1.03256 0.00003 -0.00018 0.00139 0.00121 -1.03135 D36 1.06332 0.00004 -0.00024 0.00128 0.00103 1.06435 D37 -1.09924 0.00005 -0.00002 0.00179 0.00176 -1.09747 D38 1.05929 0.00004 0.00007 0.00155 0.00161 1.06090 D39 -3.12801 0.00005 0.00001 0.00143 0.00143 -3.12658 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14151 0.00003 0.00000 0.00001 0.00001 3.14152 D42 -3.14151 -0.00003 0.00000 -0.00001 -0.00001 -3.14152 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14596 -0.00001 -0.00006 0.00074 0.00068 -2.14528 D45 -0.01629 -0.00002 0.00001 0.00025 0.00027 -0.01603 D46 2.13236 0.00006 0.00009 0.00091 0.00100 2.13337 D47 0.99555 0.00003 -0.00006 0.00076 0.00069 0.99624 D48 3.12522 0.00001 0.00001 0.00026 0.00028 3.12550 D49 -1.00931 0.00010 0.00009 0.00092 0.00101 -1.00829 D50 -0.99555 -0.00003 0.00006 -0.00076 -0.00069 -0.99624 D51 -3.12522 -0.00001 -0.00001 -0.00026 -0.00028 -3.12550 D52 1.00931 -0.00010 -0.00009 -0.00092 -0.00101 1.00829 D53 2.14597 0.00001 0.00006 -0.00075 -0.00068 2.14528 D54 0.01629 0.00002 -0.00001 -0.00025 -0.00027 0.01603 D55 -2.13236 -0.00006 -0.00009 -0.00091 -0.00100 -2.13337 D56 1.08162 0.00002 0.00001 0.00020 0.00021 1.08183 D57 -3.07867 0.00000 0.00003 0.00003 0.00006 -3.07861 D58 -1.04121 -0.00004 0.00006 -0.00034 -0.00028 -1.04150 D59 -0.95593 0.00009 0.00009 0.00084 0.00093 -0.95500 D60 1.16697 0.00008 0.00011 0.00068 0.00078 1.16775 D61 -3.07876 0.00003 0.00013 0.00030 0.00044 -3.07832 D62 -3.12021 0.00002 -0.00003 0.00003 0.00000 -3.12021 D63 -0.99731 0.00000 -0.00001 -0.00014 -0.00015 -0.99746 D64 1.04015 -0.00004 0.00002 -0.00051 -0.00049 1.03966 D65 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08183 D66 1.04120 0.00004 -0.00006 0.00034 0.00029 1.04149 D67 3.07866 0.00000 -0.00003 -0.00003 -0.00005 3.07861 D68 0.95592 -0.00009 -0.00009 -0.00084 -0.00093 0.95499 D69 3.07875 -0.00003 -0.00013 -0.00030 -0.00043 3.07831 D70 -1.16698 -0.00008 -0.00010 -0.00067 -0.00078 -1.16775 D71 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D72 -1.04016 0.00004 -0.00002 0.00051 0.00050 -1.03966 D73 0.99730 0.00000 0.00001 0.00014 0.00015 0.99745 D74 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10462 0.00005 0.00007 0.00031 0.00037 -2.10425 D76 2.10925 0.00004 -0.00009 0.00054 0.00045 2.10970 D77 -2.10923 -0.00004 0.00009 -0.00055 -0.00046 -2.10969 D78 2.06932 0.00001 0.00015 -0.00024 -0.00008 2.06924 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D80 2.10464 -0.00005 -0.00007 -0.00031 -0.00038 2.10426 D81 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D82 -2.06930 -0.00001 -0.00015 0.00023 0.00008 -2.06923 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.005577 0.001800 NO RMS Displacement 0.001218 0.001200 NO Predicted change in Energy=-4.796883D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.299867 -0.000474 0.285525 2 6 0 0.397577 -0.776745 -0.762169 3 6 0 0.397827 0.777186 -0.761591 4 1 0 3.362113 -0.000547 0.012294 5 1 0 0.304992 -1.187457 -1.775232 6 1 0 0.305366 1.188681 -1.774347 7 1 0 2.192833 -0.000858 1.380261 8 8 0 1.685600 1.143147 -0.273116 9 8 0 1.685226 -1.143485 -0.273953 10 6 0 -0.674884 -0.669830 1.482209 11 1 0 -0.610424 -1.278253 2.380245 12 6 0 -0.674665 0.668938 1.482710 13 1 0 -0.610006 1.276666 2.381203 14 6 0 -0.773082 1.294750 0.110863 15 1 0 -0.754137 2.387984 0.145655 16 6 0 -0.773505 -1.294581 0.109892 17 1 0 -0.754917 -2.387847 0.143865 18 6 0 -2.076752 -0.777512 -0.568335 19 6 0 -2.076500 0.778615 -0.567748 20 1 0 -2.137257 -1.167412 -1.592382 21 1 0 -2.943823 -1.169128 -0.028050 22 1 0 -2.943441 1.170105 -0.027162 23 1 0 -2.136884 1.169308 -1.591500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.306289 0.000000 3 C 2.306287 1.553931 0.000000 4 H 1.096824 3.160815 3.160816 0.000000 5 H 3.104058 1.097065 2.212669 3.734969 0.000000 6 H 3.104061 2.212670 1.097065 3.734977 2.376138 7 H 1.099956 2.900853 2.900849 1.799597 3.863818 8 O 1.413249 2.363083 1.425095 2.049436 3.097441 9 O 1.413249 1.425095 2.363084 2.049438 2.039809 10 C 3.275551 2.489746 2.877360 4.348096 3.440787 11 H 3.806621 3.338015 3.887484 4.797998 4.256080 12 C 3.275546 2.877357 2.489748 4.348093 3.875579 13 H 3.806614 3.887481 3.338018 4.797993 4.917832 14 C 3.339330 2.534505 1.549218 4.334438 3.298628 15 H 3.879592 3.487994 2.178254 4.760922 4.194680 16 C 3.339337 1.549218 2.534506 4.334442 2.174471 17 H 3.879604 2.178254 3.487994 4.760930 2.499455 18 C 4.526329 2.481909 2.928818 5.524677 2.701362 19 C 4.526327 2.928822 2.481909 5.524676 3.315864 20 H 4.957453 2.695784 3.301261 5.846335 2.449166 21 H 5.381484 3.443523 3.936096 6.413427 3.688872 22 H 5.381478 3.936097 3.443522 6.413423 4.377917 23 H 4.957456 3.301273 2.695788 5.846340 3.398655 6 7 8 9 10 6 H 0.000000 7 H 3.863817 0.000000 8 O 2.039807 2.073568 0.000000 9 O 3.097450 2.073567 2.286632 0.000000 10 C 3.875579 2.946476 3.455422 2.979694 0.000000 11 H 4.917832 3.238820 4.263242 3.511829 1.086648 12 C 3.440787 2.946466 2.979707 3.455406 1.338769 13 H 4.256083 3.238805 3.511844 4.263224 2.145052 14 C 2.174469 3.476582 2.493099 3.483727 2.397875 15 H 2.499456 3.989417 2.770796 4.312522 3.338096 16 C 3.298622 3.476595 3.483735 2.493096 1.511056 17 H 4.194674 3.989439 4.312530 2.770796 2.179255 18 C 3.315851 4.757054 4.234546 3.791184 2.486273 19 C 2.701355 4.757049 3.791185 4.234545 2.874863 20 H 3.398631 5.380253 4.657615 4.043539 3.440818 21 H 4.377905 5.452837 5.180563 4.635647 2.770968 22 H 3.688868 5.452825 4.635649 5.180556 3.287842 23 H 2.449162 5.380251 4.043539 4.657625 3.868792 11 12 13 14 15 11 H 0.000000 12 C 2.145052 0.000000 13 H 2.554919 1.086648 0.000000 14 C 3.434661 1.511056 2.276261 0.000000 15 H 4.295968 2.179255 2.500695 1.093952 0.000000 16 C 2.276261 2.397875 3.434661 2.589331 3.682790 17 H 2.500695 3.338096 4.295968 3.682790 4.775832 18 C 3.330913 2.874866 3.882108 2.540695 3.504206 19 C 3.882106 2.486272 3.330911 1.557499 2.201739 20 H 4.257378 3.868792 4.908706 3.290024 4.192211 21 H 3.355077 3.287851 4.151279 3.286656 4.180664 22 H 4.151268 2.770961 3.355070 2.178312 2.511205 23 H 4.908706 3.440817 4.257376 2.184887 2.532760 16 17 18 19 20 16 C 0.000000 17 H 1.093952 0.000000 18 C 1.557499 2.201739 0.000000 19 C 2.540695 3.504206 1.556127 0.000000 20 H 2.184886 2.532761 1.097431 2.200134 0.000000 21 H 2.178313 2.511203 1.094113 2.199370 1.760025 22 H 3.286651 4.180659 2.199370 1.094113 2.926402 23 H 3.290028 4.192216 2.200134 1.097431 2.336720 21 22 23 21 H 0.000000 22 H 2.339233 0.000000 23 H 2.926398 1.760025 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.342095 -0.000001 0.285839 2 6 0 0.440870 -0.776962 -0.763275 3 6 0 0.440871 0.776969 -0.763267 4 1 0 3.404586 -0.000003 0.013560 5 1 0 0.349259 -1.188060 -1.776269 6 1 0 0.349251 1.188077 -1.776257 7 1 0 2.234080 0.000000 1.380478 8 8 0 1.728147 1.143316 -0.273772 9 8 0 1.728140 -1.143316 -0.273769 10 6 0 -0.633620 -0.669396 1.480101 11 1 0 -0.569868 -1.277478 2.378418 12 6 0 -0.633616 0.669373 1.480111 13 1 0 -0.569860 1.277441 2.378438 14 6 0 -0.730904 1.294665 0.107947 15 1 0 -0.712165 2.387915 0.142354 16 6 0 -0.730910 -1.294666 0.107926 17 1 0 -0.712177 -2.387917 0.142317 18 6 0 -2.033631 -0.778056 -0.571658 19 6 0 -2.033629 0.778072 -0.571643 20 1 0 -2.093155 -1.168342 -1.595616 21 1 0 -2.901124 -1.169613 -0.032008 22 1 0 -2.901118 1.169620 -0.031978 23 1 0 -2.093159 1.168378 -1.595592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401122 1.1622254 1.0594496 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9047009046 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000420 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585707392 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414814 -0.000000211 0.000188013 2 6 -0.000022467 0.000050896 -0.000161028 3 6 -0.000022544 -0.000050831 -0.000161193 4 1 -0.000081918 0.000000000 -0.000076708 5 1 0.000003116 0.000041958 0.000021325 6 1 0.000003133 -0.000042045 0.000021239 7 1 -0.000072034 0.000000104 -0.000135865 8 8 -0.000124275 0.000127137 0.000139235 9 8 -0.000124185 -0.000127070 0.000138865 10 6 0.000020824 0.000093263 0.000004578 11 1 0.000011985 -0.000043658 -0.000011605 12 6 0.000020856 -0.000093248 0.000004477 13 1 0.000012006 0.000043646 -0.000011584 14 6 -0.000075477 0.000024450 -0.000001499 15 1 0.000004415 -0.000021781 -0.000016612 16 6 -0.000075456 -0.000024383 -0.000001513 17 1 0.000004432 0.000021781 -0.000016606 18 6 0.000055594 0.000033850 0.000040666 19 6 0.000055595 -0.000033869 0.000040733 20 1 -0.000009768 -0.000025005 0.000013905 21 1 0.000005551 -0.000021821 -0.000016349 22 1 0.000005532 0.000021825 -0.000016385 23 1 -0.000009728 0.000025011 0.000013911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414814 RMS 0.000081652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131482 RMS 0.000031779 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.94D-06 DEPred=-4.80D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.2992D-02 Trust test= 1.24D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02956 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04614 0.04853 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06668 Eigenvalues --- 0.07455 0.07566 0.07740 0.07893 0.08384 Eigenvalues --- 0.08467 0.08780 0.09216 0.10140 0.10370 Eigenvalues --- 0.11745 0.12150 0.12553 0.15300 0.16000 Eigenvalues --- 0.16852 0.18523 0.21768 0.23884 0.24230 Eigenvalues --- 0.25536 0.25930 0.27233 0.28070 0.28841 Eigenvalues --- 0.29990 0.32674 0.32905 0.33014 0.33070 Eigenvalues --- 0.33195 0.33196 0.33359 0.33380 0.33794 Eigenvalues --- 0.34443 0.35570 0.35919 0.36214 0.37146 Eigenvalues --- 0.39053 0.39389 0.52177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.06940488D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37688 -0.33487 -0.06614 0.02413 Iteration 1 RMS(Cart)= 0.00117590 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07270 -0.00006 0.00011 -0.00014 -0.00003 2.07266 R2 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R3 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R4 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R5 2.93650 -0.00006 0.00073 -0.00054 0.00019 2.93670 R6 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R7 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R8 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R9 2.07315 -0.00004 0.00018 -0.00015 0.00003 2.07318 R10 2.69304 0.00006 -0.00028 0.00002 -0.00026 2.69278 R11 2.92760 0.00000 0.00022 -0.00002 0.00020 2.92780 R12 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R13 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R14 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R15 2.05347 0.00002 -0.00016 0.00012 -0.00004 2.05342 R16 2.85548 0.00000 -0.00027 0.00008 -0.00019 2.85529 R17 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R18 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R19 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R20 2.94325 -0.00006 -0.00004 -0.00030 -0.00034 2.94291 R21 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94047 R22 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 R23 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R24 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R25 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07387 A1 1.92002 0.00009 0.00090 0.00018 0.00107 1.92109 A2 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A3 1.89920 0.00002 -0.00039 0.00046 0.00007 1.89927 A4 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A5 1.92986 -0.00004 -0.00012 -0.00058 -0.00070 1.92916 A6 1.88489 -0.00005 0.00009 0.00010 0.00018 1.88507 A7 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A8 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A9 1.91152 0.00000 -0.00014 0.00007 -0.00008 1.91144 A10 1.87158 0.00002 0.00002 0.00056 0.00057 1.87215 A11 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A12 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A13 1.95490 -0.00002 0.00030 -0.00038 -0.00008 1.95482 A14 1.83079 0.00003 0.00002 0.00016 0.00018 1.83096 A15 1.91152 0.00000 -0.00014 0.00007 -0.00007 1.91144 A16 1.87157 0.00002 0.00002 0.00056 0.00057 1.87215 A17 1.90802 0.00003 0.00044 0.00003 0.00047 1.90850 A18 1.98685 -0.00006 -0.00065 -0.00044 -0.00109 1.98576 A19 1.89700 0.00001 0.00047 0.00058 0.00104 1.89804 A20 1.89701 0.00001 0.00047 0.00058 0.00104 1.89804 A21 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A22 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A23 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A24 2.16469 0.00004 0.00002 0.00014 0.00016 2.16485 A25 1.99742 0.00000 0.00005 -0.00005 0.00000 1.99743 A26 2.12108 -0.00004 -0.00007 -0.00009 -0.00017 2.12091 A27 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A28 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A29 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A30 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A31 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A32 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A33 1.90042 -0.00003 -0.00027 -0.00030 -0.00057 1.89985 A34 1.91631 0.00000 -0.00007 -0.00012 -0.00019 1.91612 A35 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A36 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A37 1.88896 0.00001 0.00021 0.00014 0.00035 1.88931 A38 1.93855 0.00000 -0.00001 -0.00003 -0.00004 1.93851 A39 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A40 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A41 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A42 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A43 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A44 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 A45 1.90889 0.00000 0.00006 0.00000 0.00006 1.90895 A46 1.90631 0.00000 0.00000 -0.00008 -0.00008 1.90624 A47 1.91190 -0.00001 0.00015 -0.00025 -0.00010 1.91180 A48 1.93678 0.00002 -0.00012 0.00027 0.00015 1.93693 A49 1.93440 0.00001 0.00006 0.00017 0.00023 1.93463 A50 1.86495 -0.00001 -0.00016 -0.00011 -0.00027 1.86468 D1 2.44264 -0.00007 -0.00301 -0.00270 -0.00572 2.43692 D2 -1.72991 0.00003 -0.00223 -0.00255 -0.00478 -1.73468 D3 0.38373 -0.00007 -0.00239 -0.00355 -0.00595 0.37779 D4 -2.44263 0.00007 0.00301 0.00270 0.00571 -2.43692 D5 1.72991 -0.00003 0.00223 0.00255 0.00477 1.73469 D6 -0.38373 0.00007 0.00239 0.00355 0.00594 -0.37778 D7 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02436 -0.00003 -0.00018 -0.00057 -0.00075 -2.02510 D9 2.11993 0.00002 0.00066 -0.00017 0.00049 2.12042 D10 2.02438 0.00003 0.00018 0.00056 0.00074 2.02511 D11 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D12 -2.13889 0.00005 0.00084 0.00039 0.00123 -2.13766 D13 -2.11992 -0.00002 -0.00066 0.00016 -0.00050 -2.12041 D14 2.13890 -0.00005 -0.00084 -0.00040 -0.00124 2.13766 D15 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.22973 -0.00003 -0.00139 -0.00206 -0.00346 0.22627 D17 2.31089 -0.00003 -0.00103 -0.00216 -0.00319 2.30770 D18 -1.85957 -0.00002 -0.00087 -0.00200 -0.00288 -1.86244 D19 -0.94553 -0.00002 -0.00022 -0.00022 -0.00043 -0.94596 D20 -3.10391 -0.00001 -0.00005 -0.00012 -0.00017 -3.10407 D21 1.08358 -0.00001 -0.00005 -0.00012 -0.00017 1.08341 D22 -3.09347 -0.00001 -0.00078 0.00019 -0.00059 -3.09406 D23 1.03134 0.00000 -0.00061 0.00029 -0.00032 1.03102 D24 -1.06436 0.00000 -0.00062 0.00029 -0.00033 -1.06469 D25 1.09746 -0.00002 -0.00069 -0.00025 -0.00094 1.09652 D26 -1.06091 0.00000 -0.00052 -0.00015 -0.00067 -1.06159 D27 3.12657 -0.00001 -0.00052 -0.00015 -0.00068 3.12589 D28 -0.22974 0.00003 0.00140 0.00207 0.00347 -0.22627 D29 -2.31091 0.00003 0.00104 0.00216 0.00320 -2.30771 D30 1.85955 0.00002 0.00087 0.00201 0.00288 1.86244 D31 0.94552 0.00002 0.00022 0.00022 0.00044 0.94596 D32 3.10390 0.00001 0.00005 0.00012 0.00017 3.10407 D33 -1.08359 0.00001 0.00005 0.00012 0.00018 -1.08341 D34 3.09346 0.00001 0.00078 -0.00019 0.00060 3.09405 D35 -1.03135 0.00000 0.00062 -0.00029 0.00033 -1.03102 D36 1.06435 0.00000 0.00062 -0.00029 0.00033 1.06468 D37 -1.09747 0.00002 0.00069 0.00025 0.00095 -1.09653 D38 1.06090 0.00000 0.00052 0.00016 0.00068 1.06158 D39 -3.12658 0.00001 0.00053 0.00016 0.00068 -3.12590 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14152 0.00000 -0.00003 -0.00057 -0.00060 3.14093 D42 -3.14152 0.00000 0.00003 0.00057 0.00060 -3.14093 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14528 0.00002 0.00038 0.00073 0.00111 -2.14417 D45 -0.01603 0.00000 0.00013 0.00046 0.00059 -0.01544 D46 2.13337 0.00000 0.00030 0.00062 0.00092 2.13429 D47 0.99624 0.00002 0.00036 0.00017 0.00053 0.99678 D48 3.12550 0.00000 0.00010 -0.00009 0.00001 3.12551 D49 -1.00829 0.00000 0.00027 0.00007 0.00034 -1.00796 D50 -0.99624 -0.00002 -0.00036 -0.00017 -0.00053 -0.99678 D51 -3.12550 0.00000 -0.00010 0.00009 -0.00001 -3.12551 D52 1.00829 0.00000 -0.00027 -0.00007 -0.00034 1.00795 D53 2.14528 -0.00002 -0.00038 -0.00073 -0.00111 2.14417 D54 0.01603 0.00000 -0.00013 -0.00046 -0.00059 0.01544 D55 -2.13337 0.00000 -0.00030 -0.00062 -0.00092 -2.13428 D56 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D57 -3.07861 0.00000 -0.00002 0.00011 0.00009 -3.07852 D58 -1.04150 -0.00002 -0.00013 -0.00021 -0.00034 -1.04183 D59 -0.95500 0.00001 0.00025 0.00003 0.00028 -0.95472 D60 1.16775 0.00002 0.00014 0.00031 0.00045 1.16819 D61 -3.07832 0.00000 0.00003 -0.00001 0.00002 -3.07830 D62 -3.12021 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D63 -0.99746 0.00001 -0.00006 0.00005 0.00000 -0.99747 D64 1.03966 -0.00002 -0.00016 -0.00027 -0.00043 1.03922 D65 -1.08183 0.00001 -0.00008 0.00017 0.00009 -1.08175 D66 1.04149 0.00002 0.00013 0.00021 0.00034 1.04183 D67 3.07861 0.00000 0.00002 -0.00011 -0.00009 3.07852 D68 0.95499 -0.00001 -0.00025 -0.00003 -0.00027 0.95472 D69 3.07831 0.00000 -0.00003 0.00002 -0.00002 3.07830 D70 -1.16775 -0.00002 -0.00014 -0.00031 -0.00044 -1.16820 D71 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D72 -1.03966 0.00002 0.00016 0.00027 0.00044 -1.03923 D73 0.99745 -0.00001 0.00006 -0.00005 0.00001 0.99746 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10425 0.00000 0.00003 -0.00007 -0.00004 -2.10429 D76 2.10970 0.00000 0.00027 -0.00021 0.00006 2.10976 D77 -2.10969 0.00000 -0.00027 0.00021 -0.00006 -2.10975 D78 2.06924 0.00000 -0.00024 0.00014 -0.00010 2.06914 D79 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10426 0.00000 -0.00003 0.00007 0.00003 2.10430 D81 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06923 0.00000 0.00023 -0.00014 0.00009 -2.06913 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008079 0.001800 NO RMS Displacement 0.001175 0.001200 YES Predicted change in Energy=-1.405524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301025 -0.000476 0.285746 2 6 0 0.397469 -0.776795 -0.761660 3 6 0 0.397720 0.777238 -0.761080 4 1 0 3.362178 -0.000546 0.008368 5 1 0 0.305941 -1.187427 -1.774867 6 1 0 0.306321 1.188655 -1.773980 7 1 0 2.197108 -0.000866 1.380653 8 8 0 1.684430 1.143405 -0.270365 9 8 0 1.684058 -1.143745 -0.271212 10 6 0 -0.675260 -0.669843 1.482029 11 1 0 -0.610052 -1.278398 2.379894 12 6 0 -0.675041 0.668953 1.482530 13 1 0 -0.609636 1.276814 2.380851 14 6 0 -0.773787 1.294727 0.110802 15 1 0 -0.754860 2.388001 0.145391 16 6 0 -0.774208 -1.294557 0.109832 17 1 0 -0.755637 -2.387862 0.143602 18 6 0 -2.077105 -0.777463 -0.568636 19 6 0 -2.076853 0.778565 -0.568051 20 1 0 -2.137405 -1.167606 -1.592619 21 1 0 -2.944317 -1.169244 -0.028614 22 1 0 -2.943937 1.170222 -0.027733 23 1 0 -2.137029 1.169497 -1.591741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307218 0.000000 3 C 2.307218 1.554033 0.000000 4 H 1.096806 3.159906 3.159906 0.000000 5 H 3.104084 1.097080 2.212712 3.732185 0.000000 6 H 3.104086 2.212712 1.097080 3.732188 2.376082 7 H 1.099828 2.903493 2.903492 1.800154 3.865456 8 O 1.413476 2.363220 1.424957 2.049672 3.097828 9 O 1.413476 1.424957 2.363220 2.049672 2.040121 10 C 3.276799 2.489242 2.876955 4.349774 3.440643 11 H 3.806955 3.337074 3.886767 4.799546 4.255509 12 C 3.276797 2.876953 2.489243 4.349773 3.875450 13 H 3.806952 3.886766 3.337076 4.799544 4.917393 14 C 3.341052 2.534608 1.549324 4.335255 3.298886 15 H 3.881103 3.488057 2.178231 4.761715 4.194803 16 C 3.341055 1.549324 2.534608 4.335257 2.174923 17 H 3.881108 2.178231 3.488057 4.761719 2.499704 18 C 4.527880 2.482091 2.928974 5.524702 2.702216 19 C 4.527879 2.928976 2.482090 5.524702 3.316509 20 H 4.958841 2.696073 3.301626 5.845563 2.450213 21 H 5.383164 3.443676 3.936307 6.413977 3.689703 22 H 5.383161 3.936307 3.443676 6.413975 4.378663 23 H 4.958842 3.301631 2.696074 5.845564 3.399518 6 7 8 9 10 6 H 0.000000 7 H 3.865455 0.000000 8 O 2.040120 2.073175 0.000000 9 O 3.097832 2.073175 2.287150 0.000000 10 C 3.875450 2.950983 3.453533 2.977384 0.000000 11 H 4.917393 3.242023 4.260709 3.508480 1.086624 12 C 3.440643 2.950979 2.977390 3.453526 1.338797 13 H 4.255510 3.242016 3.508487 4.260701 2.145148 14 C 2.174923 3.480991 2.492191 3.483258 2.397813 15 H 2.499704 3.993328 2.769839 4.312205 3.338165 16 C 3.298884 3.480997 3.483261 2.492190 1.510954 17 H 4.194801 3.993338 4.312208 2.769839 2.179320 18 C 3.316503 4.761484 4.234128 3.790642 2.486358 19 C 2.702213 4.761481 3.790643 4.234128 2.874923 20 H 3.399508 5.384202 4.657848 4.043546 3.440799 21 H 4.378657 5.457600 5.179970 4.634799 2.771293 22 H 3.689701 5.457594 4.634799 5.179967 3.288178 23 H 2.450211 5.384201 4.043546 4.657852 3.868851 11 12 13 14 15 11 H 0.000000 12 C 2.145148 0.000000 13 H 2.555212 1.086624 0.000000 14 C 3.434612 1.510954 2.276047 0.000000 15 H 4.296097 2.179320 2.500621 1.093984 0.000000 16 C 2.276047 2.397813 3.434612 2.589284 3.682780 17 H 2.500621 3.338165 4.296097 3.682780 4.775863 18 C 3.331217 2.874923 3.882395 2.540521 3.504044 19 C 3.882394 2.486358 3.331216 1.557320 2.201578 20 H 4.257457 3.868851 4.908944 3.290013 4.192189 21 H 3.355834 3.288182 4.152043 3.286608 4.180669 22 H 4.152039 2.771291 3.355831 2.178128 2.510978 23 H 4.908944 3.440799 4.257457 2.184666 2.532345 16 17 18 19 20 16 C 0.000000 17 H 1.093984 0.000000 18 C 1.557320 2.201578 0.000000 19 C 2.540520 3.504044 1.556029 0.000000 20 H 2.184665 2.532346 1.097447 2.200225 0.000000 21 H 2.178128 2.510978 1.094154 2.199420 1.759893 22 H 3.286606 4.180667 2.199420 1.094154 2.926568 23 H 3.290014 4.192191 2.200225 1.097447 2.337104 21 22 23 21 H 0.000000 22 H 2.339466 0.000000 23 H 2.926567 1.759893 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343780 0.000000 0.283861 2 6 0 0.440519 -0.777015 -0.763565 3 6 0 0.440519 0.777018 -0.763561 4 1 0 3.404978 -0.000001 0.006656 5 1 0 0.349221 -1.188037 -1.776634 6 1 0 0.349218 1.188045 -1.776629 7 1 0 2.239686 0.000000 1.378752 8 8 0 1.727090 1.143575 -0.272774 9 8 0 1.727087 -1.143575 -0.272772 10 6 0 -0.632590 -0.669403 1.479911 11 1 0 -0.567430 -1.277614 2.378012 12 6 0 -0.632588 0.669393 1.479916 13 1 0 -0.567426 1.277598 2.378021 14 6 0 -0.731213 1.294642 0.107939 15 1 0 -0.712468 2.387931 0.142126 16 6 0 -0.731216 -1.294642 0.107930 17 1 0 -0.712473 -2.387932 0.142109 18 6 0 -2.034086 -0.778011 -0.570941 19 6 0 -2.034085 0.778018 -0.570934 20 1 0 -2.094157 -1.168544 -1.594789 21 1 0 -2.901322 -1.169731 -0.030914 22 1 0 -2.901320 1.169735 -0.030902 23 1 0 -2.094158 1.168560 -1.594779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404777 1.1623217 1.0593412 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9082136115 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000216 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709213 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021452 -0.000000039 -0.000000220 2 6 -0.000043256 0.000162300 -0.000033867 3 6 -0.000043331 -0.000162292 -0.000034054 4 1 -0.000045444 -0.000000007 -0.000008631 5 1 -0.000001975 0.000024306 0.000024967 6 1 -0.000001973 -0.000024350 0.000024923 7 1 0.000026003 0.000000038 -0.000056701 8 8 0.000061958 0.000090016 0.000071076 9 8 0.000061983 -0.000090024 0.000070882 10 6 0.000015045 0.000119339 0.000035823 11 1 0.000003899 -0.000032790 0.000013242 12 6 0.000015036 -0.000119392 0.000035728 13 1 0.000003910 0.000032786 0.000013276 14 6 -0.000010065 0.000039751 -0.000097527 15 1 0.000002865 -0.000042150 0.000003745 16 6 -0.000010045 -0.000039654 -0.000097526 17 1 0.000002873 0.000042150 0.000003773 18 6 -0.000018971 -0.000024369 0.000027027 19 6 -0.000018956 0.000024369 0.000027080 20 1 -0.000003277 0.000002507 0.000006952 21 1 0.000014228 0.000007188 -0.000018444 22 1 0.000014213 -0.000007179 -0.000018466 23 1 -0.000003267 -0.000002508 0.000006945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162300 RMS 0.000049098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108607 RMS 0.000020825 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.82D-06 DEPred=-1.41D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9352D-02 Trust test= 1.30D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03034 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04843 0.04894 Eigenvalues --- 0.04943 0.05012 0.05501 0.06535 0.06873 Eigenvalues --- 0.07487 0.07567 0.07741 0.07930 0.08388 Eigenvalues --- 0.08430 0.08788 0.09269 0.10145 0.10594 Eigenvalues --- 0.11746 0.12149 0.12701 0.15069 0.16000 Eigenvalues --- 0.16847 0.18526 0.21787 0.24077 0.24229 Eigenvalues --- 0.25536 0.25909 0.27387 0.28070 0.28694 Eigenvalues --- 0.30306 0.32823 0.32905 0.33014 0.33127 Eigenvalues --- 0.33195 0.33214 0.33376 0.33380 0.33822 Eigenvalues --- 0.34202 0.35747 0.35931 0.36214 0.37057 Eigenvalues --- 0.39065 0.39538 0.52410 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.50647933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36367 -0.41514 0.03732 0.01449 -0.00034 Iteration 1 RMS(Cart)= 0.00071029 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R2 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R3 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R4 2.67108 0.00000 0.00017 -0.00006 0.00011 2.67119 R5 2.93670 -0.00011 -0.00006 -0.00037 -0.00044 2.93626 R6 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R7 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R9 2.07318 -0.00003 -0.00003 -0.00001 -0.00004 2.07314 R10 2.69278 0.00007 0.00002 0.00001 0.00003 2.69281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92778 R12 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R13 2.52996 -0.00007 0.00000 -0.00009 -0.00009 2.52987 R14 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R15 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R16 2.85529 0.00005 -0.00001 0.00014 0.00013 2.85542 R17 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R18 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R19 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R20 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R21 2.94047 -0.00001 -0.00004 -0.00005 -0.00009 2.94038 R22 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 R23 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R24 2.06765 -0.00002 0.00000 -0.00003 -0.00003 2.06762 R25 2.07387 -0.00001 0.00000 0.00000 0.00000 2.07388 A1 1.92109 0.00000 0.00039 -0.00026 0.00013 1.92123 A2 1.89927 -0.00002 0.00004 -0.00025 -0.00022 1.89905 A3 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A4 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A5 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A6 1.88507 0.00004 0.00005 0.00044 0.00049 1.88556 A7 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A8 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A9 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A10 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A11 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A12 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A13 1.95482 -0.00001 -0.00004 -0.00008 -0.00011 1.95471 A14 1.83096 0.00003 0.00008 0.00019 0.00026 1.83123 A15 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A16 1.87215 0.00000 0.00016 -0.00002 0.00015 1.87229 A17 1.90850 0.00000 0.00013 -0.00002 0.00012 1.90861 A18 1.98576 -0.00002 -0.00034 -0.00010 -0.00044 1.98532 A19 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A20 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89818 A21 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A22 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A23 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A24 2.16485 0.00002 0.00012 0.00007 0.00019 2.16504 A25 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A26 2.12091 -0.00002 -0.00011 -0.00002 -0.00012 2.12079 A27 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A31 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A32 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A33 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A34 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A35 1.85113 0.00002 0.00009 0.00016 0.00026 1.85139 A36 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A37 1.88931 0.00001 0.00009 0.00008 0.00018 1.88949 A38 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A39 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A40 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A41 1.90624 0.00001 -0.00003 0.00011 0.00008 1.90632 A42 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A43 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A44 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A45 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A46 1.90624 0.00001 -0.00003 0.00012 0.00008 1.90632 A47 1.91180 0.00000 -0.00005 0.00006 0.00001 1.91181 A48 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A49 1.93463 0.00000 0.00009 -0.00009 0.00000 1.93463 A50 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 D1 2.43692 -0.00001 -0.00162 -0.00144 -0.00305 2.43387 D2 -1.73468 -0.00002 -0.00126 -0.00182 -0.00308 -1.73777 D3 0.37779 -0.00001 -0.00171 -0.00124 -0.00295 0.37484 D4 -2.43692 0.00001 0.00161 0.00143 0.00305 -2.43387 D5 1.73469 0.00002 0.00126 0.00182 0.00308 1.73777 D6 -0.37778 0.00001 0.00171 0.00124 0.00294 -0.37484 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02510 -0.00001 -0.00022 -0.00005 -0.00027 -2.02538 D9 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D10 2.02511 0.00001 0.00022 0.00005 0.00027 2.02538 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.13766 0.00001 0.00036 0.00000 0.00035 -2.13730 D13 -2.12041 0.00000 -0.00014 0.00005 -0.00009 -2.12050 D14 2.13766 -0.00001 -0.00036 0.00000 -0.00036 2.13731 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.22627 -0.00001 -0.00099 -0.00078 -0.00177 0.22450 D17 2.30770 -0.00001 -0.00092 -0.00078 -0.00170 2.30601 D18 -1.86244 -0.00002 -0.00085 -0.00087 -0.00172 -1.86417 D19 -0.94596 -0.00002 -0.00014 -0.00016 -0.00029 -0.94626 D20 -3.10407 0.00000 -0.00005 0.00006 0.00002 -3.10406 D21 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D22 -3.09406 -0.00001 -0.00017 -0.00007 -0.00024 -3.09430 D23 1.03102 0.00001 -0.00009 0.00015 0.00007 1.03109 D24 -1.06469 0.00001 -0.00010 0.00003 -0.00006 -1.06475 D25 1.09652 0.00000 -0.00025 0.00003 -0.00022 1.09630 D26 -1.06159 0.00002 -0.00017 0.00025 0.00009 -1.06150 D27 3.12589 0.00002 -0.00018 0.00013 -0.00004 3.12585 D28 -0.22627 0.00001 0.00099 0.00078 0.00177 -0.22450 D29 -2.30771 0.00001 0.00092 0.00078 0.00170 -2.30601 D30 1.86244 0.00002 0.00085 0.00088 0.00173 1.86416 D31 0.94596 0.00002 0.00014 0.00016 0.00030 0.94626 D32 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D33 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D34 3.09405 0.00001 0.00017 0.00007 0.00024 3.09430 D35 -1.03102 -0.00001 0.00009 -0.00015 -0.00007 -1.03109 D36 1.06468 -0.00001 0.00010 -0.00003 0.00007 1.06475 D37 -1.09653 0.00000 0.00025 -0.00003 0.00022 -1.09630 D38 1.06158 -0.00002 0.00017 -0.00025 -0.00008 1.06150 D39 -3.12590 -0.00002 0.00018 -0.00013 0.00005 -3.12585 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14093 0.00000 -0.00020 -0.00001 -0.00021 3.14072 D42 -3.14093 0.00000 0.00020 0.00001 0.00021 -3.14072 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14417 0.00001 0.00034 0.00013 0.00047 -2.14370 D45 -0.01544 0.00000 0.00018 -0.00003 0.00014 -0.01529 D46 2.13429 -0.00001 0.00027 -0.00002 0.00025 2.13453 D47 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D48 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D49 -1.00796 -0.00001 0.00007 -0.00003 0.00005 -1.00791 D50 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D51 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D52 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D53 2.14417 -0.00001 -0.00034 -0.00013 -0.00047 2.14370 D54 0.01544 0.00000 -0.00018 0.00003 -0.00014 0.01529 D55 -2.13428 0.00001 -0.00027 0.00002 -0.00025 -2.13453 D56 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D57 -3.07852 -0.00001 0.00004 -0.00011 -0.00008 -3.07860 D58 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D59 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D60 1.16819 0.00000 0.00014 -0.00005 0.00009 1.16828 D61 -3.07830 0.00000 -0.00003 0.00006 0.00003 -3.07828 D62 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D63 -0.99747 0.00000 0.00001 0.00000 0.00002 -0.99745 D64 1.03922 0.00000 -0.00016 0.00011 -0.00004 1.03918 D65 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D66 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D67 3.07852 0.00001 -0.00004 0.00011 0.00008 3.07860 D68 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D69 3.07830 0.00000 0.00003 -0.00006 -0.00002 3.07827 D70 -1.16820 0.00000 -0.00014 0.00005 -0.00008 -1.16828 D71 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D72 -1.03923 0.00000 0.00016 -0.00011 0.00004 -1.03918 D73 0.99746 0.00000 -0.00001 0.00000 -0.00002 0.99745 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D76 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D77 -2.10975 0.00001 0.00000 0.00001 0.00000 -2.10975 D78 2.06914 0.00000 -0.00002 -0.00008 -0.00010 2.06904 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10430 0.00001 0.00002 0.00009 0.00010 2.10440 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06913 0.00000 0.00002 0.00008 0.00009 -2.06904 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005455 0.001800 NO RMS Displacement 0.000710 0.001200 YES Predicted change in Energy=-3.046552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301548 -0.000477 0.285709 2 6 0 0.397474 -0.776679 -0.761218 3 6 0 0.397726 0.777123 -0.760637 4 1 0 3.362018 -0.000545 0.005919 5 1 0 0.306460 -1.187185 -1.774497 6 1 0 0.306843 1.188416 -1.773608 7 1 0 2.199994 -0.000870 1.380754 8 8 0 1.683974 1.143655 -0.268945 9 8 0 1.683603 -1.143996 -0.269799 10 6 0 -0.675551 -0.669818 1.482065 11 1 0 -0.610128 -1.278557 2.379821 12 6 0 -0.675333 0.668930 1.482566 13 1 0 -0.609713 1.276975 2.380778 14 6 0 -0.774138 1.294640 0.110737 15 1 0 -0.755152 2.387871 0.145296 16 6 0 -0.774558 -1.294469 0.109767 17 1 0 -0.755926 -2.387732 0.143508 18 6 0 -2.077345 -0.777439 -0.568842 19 6 0 -2.077093 0.778541 -0.568259 20 1 0 -2.137516 -1.167584 -1.592835 21 1 0 -2.944652 -1.169247 -0.029029 22 1 0 -2.944273 1.170226 -0.028152 23 1 0 -2.137138 1.169473 -1.591959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.096759 3.159020 3.159020 0.000000 5 H 3.103723 1.097056 2.212408 3.730206 0.000000 6 H 3.103724 2.212408 1.097056 3.730207 2.375602 7 H 1.099744 2.904997 2.904996 1.800131 3.866319 8 O 1.413534 2.363282 1.424971 2.049531 3.097910 9 O 1.413534 1.424971 2.363282 2.049531 2.040222 10 C 3.277560 2.489000 2.876677 4.350735 3.440524 11 H 3.807446 3.336656 3.886395 4.800695 4.255213 12 C 3.277559 2.876677 2.489000 4.350735 3.875247 13 H 3.807445 3.886394 3.336656 4.800694 4.917089 14 C 3.341824 2.534432 1.549317 4.335468 3.298675 15 H 3.881667 3.487792 2.178154 4.761833 4.194479 16 C 3.341825 1.549317 2.534432 4.335469 2.174986 17 H 3.881669 2.178154 3.487792 4.761834 2.499744 18 C 4.528646 2.482285 2.929065 5.524544 2.702595 19 C 4.528645 2.929066 2.482285 5.524544 3.316687 20 H 4.959471 2.696399 3.301801 5.844901 2.450797 21 H 5.384022 3.443838 3.936381 6.414139 3.690083 22 H 5.384022 3.936381 3.443838 6.414138 4.378855 23 H 4.959471 3.301802 2.696399 5.844902 3.399754 6 7 8 9 10 6 H 0.000000 7 H 3.866319 0.000000 8 O 2.040222 2.073095 0.000000 9 O 3.097912 2.073095 2.287651 0.000000 10 C 3.875247 2.954068 3.452837 2.976488 0.000000 11 H 4.917089 3.244596 4.259810 3.507106 1.086650 12 C 3.440524 2.954066 2.976489 3.452834 1.338748 13 H 4.255213 3.244594 3.507108 4.259807 2.145232 14 C 2.174985 3.483785 2.491841 3.483137 2.397781 15 H 2.499744 3.995664 2.769297 4.312066 3.338076 16 C 3.298674 3.483787 3.483139 2.491841 1.511023 17 H 4.194478 3.995667 4.312068 2.769297 2.179317 18 C 3.316685 4.764412 4.234155 3.790584 2.486530 19 C 2.702594 4.764411 3.790584 4.234154 2.875047 20 H 3.399751 5.386785 4.658143 4.043752 3.440948 21 H 4.378853 5.460768 5.179890 4.634583 2.771580 22 H 3.690082 5.460766 4.634583 5.179889 3.288406 23 H 2.450796 5.386784 4.043752 4.658144 3.868960 11 12 13 14 15 11 H 0.000000 12 C 2.145233 0.000000 13 H 2.555532 1.086650 0.000000 14 C 3.434674 1.511023 2.276056 0.000000 15 H 4.296141 2.179317 2.500525 1.093942 0.000000 16 C 2.276056 2.397781 3.434674 2.589109 3.682563 17 H 2.500524 3.338076 4.296141 3.682563 4.775603 18 C 3.331435 2.875047 3.882630 2.540411 3.503909 19 C 3.882630 2.486530 3.331435 1.557268 2.201507 20 H 4.257608 3.868960 4.909139 3.289909 4.192051 21 H 3.356264 3.288407 4.152482 3.286549 4.180597 22 H 4.152481 2.771579 3.356264 2.178130 2.510975 23 H 4.909139 3.440948 4.257607 2.184630 2.532278 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 C 2.540411 3.503909 1.555980 0.000000 20 H 2.184630 2.532279 1.097449 2.200184 0.000000 21 H 2.178130 2.510974 1.094136 2.199388 1.759818 22 H 3.286549 4.180597 2.199388 1.094136 2.926507 23 H 3.289910 4.192051 2.200184 1.097449 2.337057 21 22 23 21 H 0.000000 22 H 2.339473 0.000000 23 H 2.926507 1.759818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344553 0.000000 0.282751 2 6 0 0.440414 -0.776901 -0.763538 3 6 0 0.440414 0.776902 -0.763537 4 1 0 3.404972 0.000000 0.002767 5 1 0 0.349281 -1.187800 -1.776646 6 1 0 0.349279 1.187802 -1.776644 7 1 0 2.243200 0.000000 1.377815 8 8 0 1.726693 1.143825 -0.272217 9 8 0 1.726692 -1.143826 -0.272217 10 6 0 -0.632218 -0.669376 1.479902 11 1 0 -0.566532 -1.277769 2.377873 12 6 0 -0.632217 0.669372 1.479903 13 1 0 -0.566531 1.277763 2.377876 14 6 0 -0.731375 1.294554 0.107859 15 1 0 -0.712559 2.387802 0.142006 16 6 0 -0.731376 -1.294555 0.107856 17 1 0 -0.712561 -2.387802 0.142001 18 6 0 -2.034370 -0.777989 -0.570709 19 6 0 -2.034370 0.777991 -0.570707 20 1 0 -2.094665 -1.168526 -1.594544 21 1 0 -2.901515 -1.169736 -0.030590 22 1 0 -2.901514 1.169737 -0.030586 23 1 0 -2.094665 1.168531 -1.594541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065939220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000091 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005638 0.000000008 -0.000061247 2 6 -0.000054518 0.000080669 -0.000014200 3 6 -0.000054548 -0.000080654 -0.000014278 4 1 0.000015294 -0.000000017 0.000024399 5 1 -0.000007974 0.000006595 0.000004891 6 1 -0.000007971 -0.000006604 0.000004880 7 1 0.000010329 0.000000006 -0.000002595 8 8 0.000044566 -0.000011981 0.000043220 9 8 0.000044588 0.000011959 0.000043191 10 6 0.000000974 0.000042693 0.000020894 11 1 0.000001161 -0.000010628 0.000005263 12 6 0.000000969 -0.000042712 0.000020868 13 1 0.000001163 0.000010626 0.000005270 14 6 0.000002379 0.000023968 -0.000057443 15 1 0.000002300 -0.000014756 0.000005206 16 6 0.000002386 -0.000023916 -0.000057449 17 1 0.000002302 0.000014749 0.000005215 18 6 -0.000011518 -0.000031247 0.000010926 19 6 -0.000011502 0.000031249 0.000010963 20 1 0.000003090 0.000002538 0.000004388 21 1 0.000009540 0.000003083 -0.000003369 22 1 0.000009537 -0.000003084 -0.000003375 23 1 0.000003090 -0.000002544 0.000004385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080669 RMS 0.000026420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065208 RMS 0.000011342 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.92D-07 DEPred=-3.05D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03007 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04839 0.04894 Eigenvalues --- 0.04942 0.05009 0.05537 0.06535 0.06861 Eigenvalues --- 0.07556 0.07568 0.07741 0.07968 0.08391 Eigenvalues --- 0.08436 0.08779 0.09681 0.10147 0.10460 Eigenvalues --- 0.11749 0.12152 0.12474 0.14614 0.16000 Eigenvalues --- 0.16845 0.18528 0.20193 0.24229 0.24740 Eigenvalues --- 0.25535 0.25778 0.27418 0.28070 0.28621 Eigenvalues --- 0.30133 0.32892 0.32905 0.33014 0.33171 Eigenvalues --- 0.33195 0.33232 0.33337 0.33380 0.33825 Eigenvalues --- 0.34524 0.35056 0.35938 0.36214 0.36342 Eigenvalues --- 0.39070 0.39355 0.51285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.99891414D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12443 -0.03099 -0.17770 0.07856 0.00571 Iteration 1 RMS(Cart)= 0.00014097 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R2 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R3 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R4 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R5 2.93626 -0.00007 -0.00020 -0.00013 -0.00033 2.93593 R6 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R8 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.07314 -0.00001 -0.00004 0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00011 0.00004 0.00015 2.69296 R11 2.92778 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R13 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R14 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R15 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R16 2.85542 0.00003 0.00006 0.00005 0.00011 2.85553 R17 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R18 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R19 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R20 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R21 2.94038 0.00002 -0.00001 0.00008 0.00007 2.94045 R22 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R23 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R24 2.06762 -0.00001 -0.00002 -0.00001 -0.00003 2.06758 R25 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 A1 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A2 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A3 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A4 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A5 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A6 1.88556 -0.00001 0.00003 0.00001 0.00005 1.88561 A7 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A8 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A9 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A10 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A11 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A12 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A13 1.95471 0.00000 -0.00005 0.00001 -0.00004 1.95466 A14 1.83123 0.00000 0.00005 0.00000 0.00005 1.83128 A15 1.91146 0.00001 0.00001 0.00004 0.00005 1.91152 A16 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A17 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A18 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A19 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A20 1.89818 0.00001 0.00001 0.00006 0.00007 1.89825 A21 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A22 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A23 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A24 2.16504 0.00001 0.00009 -0.00002 0.00008 2.16511 A25 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A26 2.12079 0.00000 -0.00006 0.00001 -0.00005 2.12074 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A31 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A32 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A33 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A34 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A35 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A36 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A37 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A38 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A39 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A40 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A41 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A42 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A43 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A44 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A45 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A46 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A47 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A48 1.93697 0.00001 0.00003 0.00000 0.00003 1.93700 A49 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A50 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 D1 2.43387 0.00001 -0.00034 -0.00008 -0.00042 2.43345 D2 -1.73777 0.00000 -0.00028 -0.00028 -0.00056 -1.73833 D3 0.37484 -0.00001 -0.00040 -0.00028 -0.00068 0.37416 D4 -2.43387 -0.00001 0.00034 0.00008 0.00042 -2.43345 D5 1.73777 0.00000 0.00028 0.00028 0.00056 1.73833 D6 -0.37484 0.00001 0.00040 0.00028 0.00068 -0.37416 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02538 0.00000 0.00001 -0.00010 -0.00010 -2.02547 D9 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12048 D10 2.02538 0.00000 -0.00001 0.00010 0.00009 2.02547 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.13730 0.00000 -0.00004 0.00010 0.00006 -2.13724 D13 -2.12050 0.00000 0.00003 0.00000 0.00003 -2.12047 D14 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.22450 0.00000 -0.00023 -0.00016 -0.00040 0.22410 D17 2.30601 -0.00001 -0.00027 -0.00011 -0.00039 2.30562 D18 -1.86417 -0.00001 -0.00029 -0.00015 -0.00044 -1.86460 D19 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D20 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D21 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D22 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D23 1.03109 0.00000 0.00007 0.00003 0.00009 1.03118 D24 -1.06475 0.00000 0.00003 -0.00004 -0.00001 -1.06476 D25 1.09630 0.00000 0.00003 -0.00004 -0.00001 1.09629 D26 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D27 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D28 -0.22450 0.00000 0.00024 0.00016 0.00040 -0.22410 D29 -2.30601 0.00001 0.00027 0.00011 0.00039 -2.30562 D30 1.86416 0.00001 0.00029 0.00015 0.00044 1.86460 D31 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D32 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D33 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D34 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D35 -1.03109 0.00000 -0.00007 -0.00003 -0.00009 -1.03118 D36 1.06475 0.00000 -0.00003 0.00004 0.00001 1.06476 D37 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D38 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D39 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D42 -3.14072 0.00000 0.00008 -0.00005 0.00003 -3.14069 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14370 0.00000 0.00009 -0.00006 0.00003 -2.14366 D45 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D46 2.13453 0.00000 0.00003 -0.00004 -0.00002 2.13452 D47 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D48 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D49 -1.00791 -0.00001 -0.00005 0.00000 -0.00004 -1.00795 D50 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D51 -3.12545 0.00001 0.00003 0.00003 0.00006 -3.12538 D52 1.00791 0.00001 0.00005 0.00000 0.00004 1.00795 D53 2.14370 0.00000 -0.00009 0.00006 -0.00003 2.14366 D54 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D55 -2.13453 0.00000 -0.00003 0.00004 0.00002 -2.13452 D56 1.08160 -0.00001 -0.00005 -0.00005 -0.00009 1.08150 D57 -3.07860 0.00000 0.00000 -0.00006 -0.00007 -3.07867 D58 -1.04197 0.00000 -0.00003 -0.00002 -0.00006 -1.04203 D59 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D60 1.16828 0.00000 -0.00001 -0.00001 -0.00002 1.16827 D61 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D62 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D63 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D64 1.03918 0.00000 -0.00001 0.00004 0.00003 1.03921 D65 -1.08160 0.00001 0.00005 0.00005 0.00009 -1.08150 D66 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D67 3.07860 0.00000 0.00000 0.00006 0.00007 3.07867 D68 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D69 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D70 -1.16828 0.00000 0.00001 0.00001 0.00002 -1.16827 D71 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D72 -1.03918 0.00000 0.00001 -0.00004 -0.00003 -1.03921 D73 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D76 2.10975 0.00000 -0.00003 -0.00001 -0.00004 2.10971 D77 -2.10975 0.00000 0.00003 0.00001 0.00004 -2.10971 D78 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001161 0.001800 YES RMS Displacement 0.000141 0.001200 YES Predicted change in Energy=-4.754106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,14) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0867 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3387 -DE/DX = 0.0 ! ! R14 R(10,16) 1.511 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.511 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0939 -DE/DX = 0.0 ! ! R18 R(14,19) 1.5573 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.556 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0941 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.8078 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.8078 -DE/DX = 0.0 ! ! A4 A(7,1,8) 110.5274 -DE/DX = 0.0 ! ! A5 A(7,1,9) 110.5274 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,16) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,16) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,16) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,14) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,14) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,12) 124.0474 -DE/DX = 0.0 ! ! A22 A(11,10,16) 121.5122 -DE/DX = 0.0 ! ! A23 A(12,10,16) 114.4404 -DE/DX = 0.0 ! ! A24 A(10,12,13) 124.0474 -DE/DX = 0.0 ! ! A25 A(10,12,14) 114.4404 -DE/DX = 0.0 ! ! A26 A(13,12,14) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,14,12) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,14,15) 109.7826 -DE/DX = 0.0 ! ! A29 A(3,14,19) 106.0767 -DE/DX = 0.0 ! ! A30 A(12,14,15) 112.5824 -DE/DX = 0.0 ! ! A31 A(12,14,19) 108.2598 -DE/DX = 0.0 ! ! A32 A(15,14,19) 111.0691 -DE/DX = 0.0 ! ! A33 A(2,16,10) 108.8345 -DE/DX = 0.0 ! ! A34 A(2,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(2,16,18) 106.0767 -DE/DX = 0.0 ! ! A36 A(10,16,17) 112.5824 -DE/DX = 0.0 ! ! A37 A(10,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.3727 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.5385 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.2239 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.8462 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.98 -DE/DX = 0.0 ! ! A44 A(20,18,21) 106.8328 -DE/DX = 0.0 ! ! A45 A(14,19,18) 109.3727 -DE/DX = 0.0 ! ! A46 A(14,19,22) 109.2239 -DE/DX = 0.0 ! ! A47 A(14,19,23) 109.5385 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.98 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.8462 -DE/DX = 0.0 ! ! A50 A(22,19,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 139.4506 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -99.5667 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -139.4505 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 99.5667 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -21.4768 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,14) 121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,14) -122.4584 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) -121.4959 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 122.4586 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 0.0001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 132.1245 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) -106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,16,10) -54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -177.8495 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) 62.068 -DE/DX = 0.0 ! ! D22 D(5,2,16,10) -177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) 59.0769 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) -61.0056 -DE/DX = 0.0 ! ! D25 D(9,2,16,10) 62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) -60.8195 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) 179.098 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -12.863 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -132.1247 -DE/DX = 0.0 ! ! D30 D(14,3,8,1) 106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,14,12) 54.2165 -DE/DX = 0.0 ! ! D32 D(2,3,14,15) 177.8494 -DE/DX = 0.0 ! ! D33 D(2,3,14,19) -62.068 -DE/DX = 0.0 ! ! D34 D(6,3,14,12) 177.2901 -DE/DX = 0.0 ! ! D35 D(6,3,14,15) -59.077 -DE/DX = 0.0 ! ! D36 D(6,3,14,19) 61.0055 -DE/DX = 0.0 ! ! D37 D(8,3,14,12) -62.8136 -DE/DX = 0.0 ! ! D38 D(8,3,14,15) 60.8194 -DE/DX = 0.0 ! ! D39 D(8,3,14,19) -179.0981 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,12,13) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,12,14) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,16,2) -122.8248 -DE/DX = 0.0 ! ! D45 D(11,10,16,17) -0.8762 -DE/DX = 0.0 ! ! D46 D(11,10,16,18) 122.2997 -DE/DX = 0.0 ! ! D47 D(12,10,16,2) 57.1265 -DE/DX = 0.0 ! ! D48 D(12,10,16,17) 179.0751 -DE/DX = 0.0 ! ! D49 D(12,10,16,18) -57.749 -DE/DX = 0.0 ! ! D50 D(10,12,14,3) -57.1265 -DE/DX = 0.0 ! ! D51 D(10,12,14,15) -179.0751 -DE/DX = 0.0 ! ! D52 D(10,12,14,19) 57.749 -DE/DX = 0.0 ! ! D53 D(13,12,14,3) 122.8248 -DE/DX = 0.0 ! ! D54 D(13,12,14,15) 0.8762 -DE/DX = 0.0 ! ! D55 D(13,12,14,19) -122.2997 -DE/DX = 0.0 ! ! D56 D(3,14,19,18) 61.9709 -DE/DX = 0.0 ! ! D57 D(3,14,19,22) -176.3908 -DE/DX = 0.0 ! ! D58 D(3,14,19,23) -59.7006 -DE/DX = 0.0 ! ! D59 D(12,14,19,18) -54.7007 -DE/DX = 0.0 ! ! D60 D(12,14,19,22) 66.9376 -DE/DX = 0.0 ! ! D61 D(12,14,19,23) -176.3722 -DE/DX = 0.0 ! ! D62 D(15,14,19,18) -178.7879 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) -57.1495 -DE/DX = 0.0 ! ! D64 D(15,14,19,23) 59.5407 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -61.9709 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) 59.7006 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 176.3908 -DE/DX = 0.0 ! ! D68 D(10,16,18,19) 54.7007 -DE/DX = 0.0 ! ! D69 D(10,16,18,20) 176.3722 -DE/DX = 0.0 ! ! D70 D(10,16,18,21) -66.9376 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 178.7878 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -59.5407 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 57.1495 -DE/DX = 0.0 ! ! D74 D(16,18,19,14) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,19,22) -120.5731 -DE/DX = 0.0 ! ! D76 D(16,18,19,23) 120.8797 -DE/DX = 0.0 ! ! D77 D(20,18,19,14) -120.8796 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) 118.5473 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 0.0 -DE/DX = 0.0 ! ! D80 D(21,18,19,14) 120.5731 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) 0.0 -DE/DX = 0.0 ! ! D82 D(21,18,19,23) -118.5472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301548 -0.000477 0.285709 2 6 0 0.397474 -0.776679 -0.761218 3 6 0 0.397726 0.777123 -0.760637 4 1 0 3.362018 -0.000545 0.005919 5 1 0 0.306460 -1.187185 -1.774497 6 1 0 0.306843 1.188416 -1.773608 7 1 0 2.199994 -0.000870 1.380754 8 8 0 1.683974 1.143655 -0.268945 9 8 0 1.683603 -1.143996 -0.269799 10 6 0 -0.675551 -0.669818 1.482065 11 1 0 -0.610128 -1.278557 2.379821 12 6 0 -0.675333 0.668930 1.482566 13 1 0 -0.609713 1.276975 2.380778 14 6 0 -0.774138 1.294640 0.110737 15 1 0 -0.755152 2.387871 0.145296 16 6 0 -0.774558 -1.294469 0.109767 17 1 0 -0.755926 -2.387732 0.143508 18 6 0 -2.077345 -0.777439 -0.568842 19 6 0 -2.077093 0.778541 -0.568259 20 1 0 -2.137516 -1.167584 -1.592835 21 1 0 -2.944652 -1.169247 -0.029029 22 1 0 -2.944273 1.170226 -0.028152 23 1 0 -2.137138 1.169473 -1.591959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.096759 3.159020 3.159020 0.000000 5 H 3.103723 1.097056 2.212408 3.730206 0.000000 6 H 3.103724 2.212408 1.097056 3.730207 2.375602 7 H 1.099744 2.904997 2.904996 1.800131 3.866319 8 O 1.413534 2.363282 1.424971 2.049531 3.097910 9 O 1.413534 1.424971 2.363282 2.049531 2.040222 10 C 3.277560 2.489000 2.876677 4.350735 3.440524 11 H 3.807446 3.336656 3.886395 4.800695 4.255213 12 C 3.277559 2.876677 2.489000 4.350735 3.875247 13 H 3.807445 3.886394 3.336656 4.800694 4.917089 14 C 3.341824 2.534432 1.549317 4.335468 3.298675 15 H 3.881667 3.487792 2.178154 4.761833 4.194479 16 C 3.341825 1.549317 2.534432 4.335469 2.174986 17 H 3.881669 2.178154 3.487792 4.761834 2.499744 18 C 4.528646 2.482285 2.929065 5.524544 2.702595 19 C 4.528645 2.929066 2.482285 5.524544 3.316687 20 H 4.959471 2.696399 3.301801 5.844901 2.450797 21 H 5.384022 3.443838 3.936381 6.414139 3.690083 22 H 5.384022 3.936381 3.443838 6.414138 4.378855 23 H 4.959471 3.301802 2.696399 5.844902 3.399754 6 7 8 9 10 6 H 0.000000 7 H 3.866319 0.000000 8 O 2.040222 2.073095 0.000000 9 O 3.097912 2.073095 2.287651 0.000000 10 C 3.875247 2.954068 3.452837 2.976488 0.000000 11 H 4.917089 3.244596 4.259810 3.507106 1.086650 12 C 3.440524 2.954066 2.976489 3.452834 1.338748 13 H 4.255213 3.244594 3.507108 4.259807 2.145232 14 C 2.174985 3.483785 2.491841 3.483137 2.397781 15 H 2.499744 3.995664 2.769297 4.312066 3.338076 16 C 3.298674 3.483787 3.483139 2.491841 1.511023 17 H 4.194478 3.995667 4.312068 2.769297 2.179317 18 C 3.316685 4.764412 4.234155 3.790584 2.486530 19 C 2.702594 4.764411 3.790584 4.234154 2.875047 20 H 3.399751 5.386785 4.658143 4.043752 3.440948 21 H 4.378853 5.460768 5.179890 4.634583 2.771580 22 H 3.690082 5.460766 4.634583 5.179889 3.288406 23 H 2.450796 5.386784 4.043752 4.658144 3.868960 11 12 13 14 15 11 H 0.000000 12 C 2.145233 0.000000 13 H 2.555532 1.086650 0.000000 14 C 3.434674 1.511023 2.276056 0.000000 15 H 4.296141 2.179317 2.500525 1.093942 0.000000 16 C 2.276056 2.397781 3.434674 2.589109 3.682563 17 H 2.500524 3.338076 4.296141 3.682563 4.775603 18 C 3.331435 2.875047 3.882630 2.540411 3.503909 19 C 3.882630 2.486530 3.331435 1.557268 2.201507 20 H 4.257608 3.868960 4.909139 3.289909 4.192051 21 H 3.356264 3.288407 4.152482 3.286549 4.180597 22 H 4.152481 2.771579 3.356264 2.178130 2.510975 23 H 4.909139 3.440948 4.257607 2.184630 2.532278 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 C 2.540411 3.503909 1.555980 0.000000 20 H 2.184630 2.532279 1.097449 2.200184 0.000000 21 H 2.178130 2.510974 1.094136 2.199388 1.759818 22 H 3.286549 4.180597 2.199388 1.094136 2.926507 23 H 3.289910 4.192051 2.200184 1.097449 2.337057 21 22 23 21 H 0.000000 22 H 2.339473 0.000000 23 H 2.926507 1.759818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344553 0.000000 0.282751 2 6 0 0.440414 -0.776901 -0.763538 3 6 0 0.440414 0.776902 -0.763537 4 1 0 3.404972 0.000000 0.002767 5 1 0 0.349281 -1.187800 -1.776646 6 1 0 0.349279 1.187802 -1.776644 7 1 0 2.243200 0.000000 1.377815 8 8 0 1.726693 1.143825 -0.272217 9 8 0 1.726692 -1.143826 -0.272217 10 6 0 -0.632218 -0.669376 1.479902 11 1 0 -0.566532 -1.277769 2.377873 12 6 0 -0.632217 0.669372 1.479903 13 1 0 -0.566531 1.277763 2.377876 14 6 0 -0.731375 1.294554 0.107859 15 1 0 -0.712559 2.387802 0.142006 16 6 0 -0.731376 -1.294555 0.107856 17 1 0 -0.712561 -2.387802 0.142001 18 6 0 -2.034370 -0.777989 -0.570709 19 6 0 -2.034370 0.777991 -0.570707 20 1 0 -2.094665 -1.168526 -1.594544 21 1 0 -2.901515 -1.169736 -0.030590 22 1 0 -2.901514 1.169737 -0.030586 23 1 0 -2.094665 1.168531 -1.594541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 8 3PY -0.00122 0.00000 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 17 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 19 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 22 3PX 0.00141 -0.00074 0.00080 0.00035 0.00035 23 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 27 4ZZ 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0.56538 77 3PZ 0.63507 78 4XX 0.00631 79 4YY -0.00268 80 4ZZ -0.01086 81 4XY 0.00775 82 4XZ 0.00335 83 4YZ 0.00529 84 10 C 1S 1.99210 85 2S 0.70555 86 2PX 0.57244 87 2PY 0.76837 88 2PZ 0.71952 89 3S 0.52502 90 3PX 0.42257 91 3PY 0.19649 92 3PZ 0.20269 93 4XX -0.02404 94 4YY 0.00293 95 4ZZ 0.00779 96 4XY 0.00574 97 4XZ 0.00254 98 4YZ 0.01428 99 11 H 1S 0.53063 100 2S 0.33829 101 12 C 1S 1.99210 102 2S 0.70555 103 2PX 0.57244 104 2PY 0.76837 105 2PZ 0.71952 106 3S 0.52502 107 3PX 0.42257 108 3PY 0.19649 109 3PZ 0.20269 110 4XX -0.02404 111 4YY 0.00293 112 4ZZ 0.00779 113 4XY 0.00574 114 4XZ 0.00254 115 4YZ 0.01428 116 13 H 1S 0.53063 117 2S 0.33829 118 14 C 1S 1.99291 119 2S 0.68139 120 2PX 0.68370 121 2PY 0.72317 122 2PZ 0.69257 123 3S 0.58887 124 3PX 0.23186 125 3PY 0.29443 126 3PZ 0.23490 127 4XX -0.00571 128 4YY 0.01097 129 4ZZ -0.00379 130 4XY 0.00546 131 4XZ 0.01077 132 4YZ 0.00647 133 15 H 1S 0.53453 134 2S 0.33361 135 16 C 1S 1.99291 136 2S 0.68139 137 2PX 0.68370 138 2PY 0.72317 139 2PZ 0.69257 140 3S 0.58887 141 3PX 0.23186 142 3PY 0.29443 143 3PZ 0.23490 144 4XX -0.00571 145 4YY 0.01097 146 4ZZ -0.00379 147 4XY 0.00546 148 4XZ 0.01077 149 4YZ 0.00647 150 17 H 1S 0.53453 151 2S 0.33361 152 18 C 1S 1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68298 156 2PZ 0.71298 157 3S 0.59657 158 3PX 0.29641 159 3PY 0.27492 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 C 1S 1.99223 168 2S 0.68010 169 2PX 0.69711 170 2PY 0.68298 171 2PZ 0.71298 172 3S 0.59657 173 3PX 0.29641 174 3PY 0.27492 175 3PZ 0.31778 176 4XX 0.00155 177 4YY -0.00242 178 4ZZ 0.00533 179 4XY 0.00710 180 4XZ 0.00687 181 4YZ 0.00696 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53121 189 2S 0.33292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639604 -0.059601 -0.059601 0.364983 0.006308 0.006308 2 C -0.059601 4.892628 0.331143 0.003252 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.003252 -0.034798 0.365725 4 H 0.364983 0.003252 0.003252 0.627352 0.000260 0.000260 5 H 0.006308 0.365725 -0.034798 0.000260 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 0.000260 -0.005568 0.627301 7 H 0.358832 0.001235 0.001235 -0.069858 -0.000527 -0.000527 8 O 0.264797 -0.036360 0.246286 -0.034085 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.034085 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028431 0.000368 0.005960 0.000872 11 H -0.000082 0.002309 0.000063 -0.000003 -0.000173 0.000019 12 C 0.001171 -0.028431 -0.026687 0.000368 0.000872 0.005960 13 H -0.000082 0.000063 0.002309 -0.000003 0.000019 -0.000173 14 C 0.000408 -0.048107 0.343219 -0.000444 0.002838 -0.064674 15 H -0.000365 0.005480 -0.037270 -0.000004 -0.000193 -0.003932 16 C 0.000408 0.343219 -0.048107 -0.000444 -0.064674 0.002838 17 H -0.000365 -0.037270 0.005480 -0.000004 -0.003932 -0.000193 18 C -0.000047 -0.033795 -0.016249 0.000014 0.000160 0.000491 19 C -0.000047 -0.016249 -0.033795 0.000014 0.000491 0.000160 20 H -0.000008 -0.005205 0.001435 0.000000 0.006535 -0.000441 21 H 0.000002 0.003783 0.000220 0.000000 -0.000230 0.000020 22 H 0.000002 0.000220 0.003783 0.000000 0.000020 -0.000230 23 H -0.000008 0.001435 -0.005205 0.000000 -0.000441 0.006535 7 8 9 10 11 12 1 C 0.358832 0.264797 0.264797 0.001171 -0.000082 0.001171 2 C 0.001235 -0.036360 0.246286 -0.026687 0.002309 -0.028431 3 C 0.001235 0.246286 -0.036360 -0.028431 0.000063 -0.026687 4 H -0.069858 -0.034085 -0.034085 0.000368 -0.000003 0.000368 5 H -0.000527 0.002296 -0.041649 0.005960 -0.000173 0.000872 6 H -0.000527 -0.041649 0.002296 0.000872 0.000019 0.005960 7 H 0.673620 -0.049626 -0.049626 0.001422 0.000313 0.001422 8 O -0.049626 8.247639 -0.048661 -0.000935 -0.000027 0.005344 9 O -0.049626 -0.048661 8.247639 0.005344 0.000132 -0.000935 10 C 0.001422 -0.000935 0.005344 4.941697 0.367828 0.664726 11 H 0.000313 -0.000027 0.000132 0.367828 0.592201 -0.047095 12 C 0.001422 0.005344 -0.000935 0.664726 -0.047095 4.941697 13 H 0.000313 0.000132 -0.000027 -0.047095 -0.006758 0.367828 14 C 0.002649 -0.049861 0.000024 -0.045469 0.005446 0.360505 15 H 0.000090 0.000432 -0.000065 0.006232 -0.000137 -0.036686 16 C 0.002649 0.000024 -0.049862 0.360505 -0.042708 -0.045469 17 H 0.000090 -0.000065 0.000432 -0.036686 -0.005661 0.006232 18 C -0.000086 0.000215 0.002811 -0.029883 0.003026 -0.030771 19 C -0.000086 0.002811 0.000215 -0.030771 -0.000116 -0.029883 20 H -0.000003 0.000001 0.000069 0.005205 -0.000170 0.000968 21 H 0.000001 0.000001 -0.000061 -0.004543 0.000506 0.002201 22 H 0.000001 -0.000061 0.000001 0.002201 -0.000009 -0.004543 23 H -0.000003 0.000069 0.000001 0.000968 0.000018 0.005205 13 14 15 16 17 18 1 C -0.000082 0.000408 -0.000365 0.000408 -0.000365 -0.000047 2 C 0.000063 -0.048107 0.005480 0.343219 -0.037270 -0.033795 3 C 0.002309 0.343219 -0.037270 -0.048107 0.005480 -0.016249 4 H -0.000003 -0.000444 -0.000004 -0.000444 -0.000004 0.000014 5 H 0.000019 0.002838 -0.000193 -0.064674 -0.003932 0.000160 6 H -0.000173 -0.064674 -0.003932 0.002838 -0.000193 0.000491 7 H 0.000313 0.002649 0.000090 0.002649 0.000090 -0.000086 8 O 0.000132 -0.049861 0.000432 0.000024 -0.000065 0.000215 9 O -0.000027 0.000024 -0.000065 -0.049862 0.000432 0.002811 10 C -0.047095 -0.045469 0.006232 0.360505 -0.036686 -0.029883 11 H -0.006758 0.005446 -0.000137 -0.042708 -0.005661 0.003026 12 C 0.367828 0.360505 -0.036686 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.042708 -0.005661 0.005446 -0.000137 -0.000116 14 C -0.042708 5.082384 0.369219 0.008009 0.000148 -0.043914 15 H -0.005661 0.369219 0.606830 0.000148 0.000001 0.005288 16 C 0.005446 0.008009 0.000148 5.082384 0.369219 0.327552 17 H -0.000137 0.000148 0.000001 0.369219 0.606830 -0.036562 18 C -0.000116 -0.043914 0.005288 0.327552 -0.036562 5.111681 19 C 0.003026 0.327552 -0.036562 -0.043914 0.005288 0.351543 20 H 0.000018 0.001133 -0.000157 -0.036319 -0.001858 0.360620 21 H -0.000009 0.001518 -0.000133 -0.025572 -0.002562 0.367223 22 H 0.000506 -0.025572 -0.002562 0.001518 -0.000133 -0.030269 23 H -0.000170 -0.036319 -0.001858 0.001133 -0.000157 -0.032473 19 20 21 22 23 1 C -0.000047 -0.000008 0.000002 0.000002 -0.000008 2 C -0.016249 -0.005205 0.003783 0.000220 0.001435 3 C -0.033795 0.001435 0.000220 0.003783 -0.005205 4 H 0.000014 0.000000 0.000000 0.000000 0.000000 5 H 0.000491 0.006535 -0.000230 0.000020 -0.000441 6 H 0.000160 -0.000441 0.000020 -0.000230 0.006535 7 H -0.000086 -0.000003 0.000001 0.000001 -0.000003 8 O 0.002811 0.000001 0.000001 -0.000061 0.000069 9 O 0.000215 0.000069 -0.000061 0.000001 0.000001 10 C -0.030771 0.005205 -0.004543 0.002201 0.000968 11 H -0.000116 -0.000170 0.000506 -0.000009 0.000018 12 C -0.029883 0.000968 0.002201 -0.004543 0.005205 13 H 0.003026 0.000018 -0.000009 0.000506 -0.000170 14 C 0.327552 0.001133 0.001518 -0.025572 -0.036319 15 H -0.036562 -0.000157 -0.000133 -0.002562 -0.001858 16 C -0.043914 -0.036319 -0.025572 0.001518 0.001133 17 H 0.005288 -0.001858 -0.002562 -0.000133 -0.000157 18 C 0.351543 0.360620 0.367223 -0.030269 -0.032473 19 C 5.111681 -0.032473 -0.030269 0.367223 0.360620 20 H -0.032473 0.605968 -0.036783 0.004279 -0.008683 21 H -0.030269 -0.036783 0.583397 -0.009863 0.004279 22 H 0.367223 0.004279 -0.009863 0.583397 -0.036783 23 H 0.360620 -0.008683 0.004279 -0.036783 0.605968 Mulliken charges: 1 1 C 0.211413 2 C 0.129725 3 C 0.129725 4 H 0.138806 5 H 0.133402 6 H 0.133402 7 H 0.126466 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 H 0.131078 12 C -0.113997 13 H 0.131078 14 C -0.147984 15 H 0.131865 16 C -0.147984 17 H 0.131865 18 C -0.276459 19 C -0.276459 20 H 0.135870 21 H 0.146875 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263127 3 C 0.263127 8 O -0.508717 9 O -0.508717 10 C 0.017080 12 C 0.017080 14 C -0.016118 16 C -0.016118 18 C 0.006286 19 C 0.006286 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7029 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065939220D+02 E-N=-2.515053721661D+03 KE= 4.960199762819D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697250 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004351 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149509 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574091 36 O -0.325571 2.237099 37 O -0.309059 1.459704 38 O -0.302317 1.580020 39 O -0.261940 1.612200 40 O -0.257652 2.138168 41 O -0.232181 1.732972 42 V 0.017470 1.384897 43 V 0.076171 0.907068 44 V 0.097385 1.288861 45 V 0.116761 0.925706 46 V 0.126804 1.647547 47 V 0.139418 1.036997 48 V 0.145294 1.227538 49 V 0.145501 1.326037 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720898 57 V 0.211610 1.642442 58 V 0.224738 1.678889 59 V 0.228397 1.345011 60 V 0.238405 2.262708 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908820 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084285 67 V 0.414580 2.306690 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955145 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117060 74 V 0.564685 2.336884 75 V 0.581442 1.864689 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258100 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356044 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520577 94 V 0.856024 2.398294 95 V 0.857284 2.699937 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108402 2.749579 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618788 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053070 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447045 141 V 2.013071 3.952856 142 V 2.026601 3.614266 143 V 2.043206 3.410308 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718467 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567133 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184720 183 V 4.293750 10.399080 184 V 4.418462 10.691718 185 V 4.422060 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199762819D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C9H12O2|KSG115|13- Dec-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity gfprint integr al=grid=ultrafine pop=full||Title Card Required||0,1|C,2.3015478927,-0 .0004774717,0.2857088611|C,0.3974741762,-0.7766791547,-0.7612183472|C, 0.3977256202,0.7771228083,-0.76063719|H,3.3620182816,-0.0005448613,0.0 059191454|H,0.3064599774,-1.1871853395,-1.7744969003|H,0.3068431647,1. 1884163746,-1.7736082063|H,2.1999944358,-0.0008697923,1.3807541366|O,1 .6839743746,1.1436551861,-0.2689453023|O,1.6836034546,-1.1439956177,-0 .2697989717|C,-0.6755505872,-0.6698182184,1.4820648228|H,-0.6101277071 ,-1.2785568695,2.3798208964|C,-0.6753334369,0.6689298436,1.4825660852| H,-0.609713226,1.2769747512,2.3807777769|C,-0.7741384692,1.2946399139, 0.110736954|H,-0.7551523279,2.3878713035,0.1452959229|C,-0.7745581991, -1.2944687338,0.109767487|H,-0.7559264402,-2.3877317902,0.1435078266|C ,-2.0773450296,-0.7774389066,-0.5688424564|C,-2.0770930067,0.778540788 9,-0.5682594678|H,-2.1375159786,-1.167584243,-1.5928346848|H,-2.944652 0997,-1.1692474634,-0.0290287499|H,-2.9442728334,1.1702256419,-0.02815 16455|H,-2.1371380362,1.16947285,-1.5919589929||Version=EM64W-G09RevD. 01|State=1-A|HF=-500.5857096|RMSD=4.096e-009|RMSF=2.642e-005|Dipole=-0 .6591735,0.0000941,0.0345502|Quadrupole=-0.7086789,-1.3341034,2.042782 3,-0.0006423,1.4483107,-0.0014941|PG=C01 [X(C9H12O2)]||@ UPON JULIA'S CLOTHES WHENAS IN SILKS MY JULIA GOES, THEN, THEN, METHINKS, HOW SWEETLY FLOWS THAT LIQUEFACTION OF HER CLOTHES. NEXT, WHEN I CAST MINE EYES, AND SEE THAT BRAVE VIBRATION, EACH WAY FREE, O, HOW THAT GLITTERING TAKETH ME! -- ROBERT HERRICK, 1648 Job cpu time: 0 days 0 hours 11 minutes 49.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 12:27:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3015478927,-0.0004774717,0.2857088611 C,0,0.3974741762,-0.7766791547,-0.7612183472 C,0,0.3977256202,0.7771228083,-0.76063719 H,0,3.3620182816,-0.0005448613,0.0059191454 H,0,0.3064599774,-1.1871853395,-1.7744969003 H,0,0.3068431647,1.1884163746,-1.7736082063 H,0,2.1999944358,-0.0008697923,1.3807541366 O,0,1.6839743746,1.1436551861,-0.2689453023 O,0,1.6836034546,-1.1439956177,-0.2697989717 C,0,-0.6755505872,-0.6698182184,1.4820648228 H,0,-0.6101277071,-1.2785568695,2.3798208964 C,0,-0.6753334369,0.6689298436,1.4825660852 H,0,-0.609713226,1.2769747512,2.3807777769 C,0,-0.7741384692,1.2946399139,0.110736954 H,0,-0.7551523279,2.3878713035,0.1452959229 C,0,-0.7745581991,-1.2944687338,0.109767487 H,0,-0.7559264402,-2.3877317902,0.1435078266 C,0,-2.0773450296,-0.7774389066,-0.5688424564 C,0,-2.0770930067,0.7785407889,-0.5682594678 H,0,-2.1375159786,-1.167584243,-1.5928346848 H,0,-2.9446520997,-1.1692474634,-0.0290287499 H,0,-2.9442728334,1.1702256419,-0.0281516455 H,0,-2.1371380362,1.16947285,-1.5919589929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0997 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4135 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5538 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0971 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.425 calculate D2E/DX2 analytically ! ! R8 R(2,16) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.425 calculate D2E/DX2 analytically ! ! R11 R(3,14) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0867 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.3387 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.511 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0867 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.511 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0939 calculate D2E/DX2 analytically ! ! R18 R(14,19) 1.5573 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.0939 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.5573 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.556 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.0941 calculate D2E/DX2 analytically ! ! R24 R(19,22) 1.0941 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 110.0783 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.8078 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.8078 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 110.5274 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 110.5274 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0348 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.9964 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 104.9215 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 109.5189 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 107.2745 calculate D2E/DX2 analytically ! ! A11 A(5,2,16) 109.3555 calculate D2E/DX2 analytically ! ! A12 A(9,2,16) 113.7505 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 111.9964 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 104.9215 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 109.5189 calculate D2E/DX2 analytically ! ! A16 A(6,3,8) 107.2745 calculate D2E/DX2 analytically ! ! A17 A(6,3,14) 109.3555 calculate D2E/DX2 analytically ! ! A18 A(8,3,14) 113.7505 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 108.7576 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 108.7576 calculate D2E/DX2 analytically ! ! A21 A(11,10,12) 124.0474 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 121.5122 calculate D2E/DX2 analytically ! ! A23 A(12,10,16) 114.4404 calculate D2E/DX2 analytically ! ! A24 A(10,12,13) 124.0474 calculate D2E/DX2 analytically ! ! A25 A(10,12,14) 114.4404 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 121.5122 calculate D2E/DX2 analytically ! ! A27 A(3,14,12) 108.8345 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 109.7826 calculate D2E/DX2 analytically ! ! A29 A(3,14,19) 106.0767 calculate D2E/DX2 analytically ! ! A30 A(12,14,15) 112.5824 calculate D2E/DX2 analytically ! ! A31 A(12,14,19) 108.2598 calculate D2E/DX2 analytically ! ! A32 A(15,14,19) 111.0691 calculate D2E/DX2 analytically ! ! A33 A(2,16,10) 108.8345 calculate D2E/DX2 analytically ! ! A34 A(2,16,17) 109.7826 calculate D2E/DX2 analytically ! ! A35 A(2,16,18) 106.0767 calculate D2E/DX2 analytically ! ! A36 A(10,16,17) 112.5824 calculate D2E/DX2 analytically ! ! A37 A(10,16,18) 108.2598 calculate D2E/DX2 analytically ! ! A38 A(17,16,18) 111.0691 calculate D2E/DX2 analytically ! ! A39 A(16,18,19) 109.3727 calculate D2E/DX2 analytically ! ! A40 A(16,18,20) 109.5385 calculate D2E/DX2 analytically ! ! A41 A(16,18,21) 109.2239 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 110.8462 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.98 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 106.8328 calculate D2E/DX2 analytically ! ! A45 A(14,19,18) 109.3727 calculate D2E/DX2 analytically ! ! A46 A(14,19,22) 109.2239 calculate D2E/DX2 analytically ! ! A47 A(14,19,23) 109.5385 calculate D2E/DX2 analytically ! ! A48 A(18,19,22) 110.98 calculate D2E/DX2 analytically ! ! A49 A(18,19,23) 110.8462 calculate D2E/DX2 analytically ! ! A50 A(22,19,23) 106.8328 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 139.4506 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -99.5667 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 21.4768 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -139.4505 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 99.5667 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -21.4768 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -116.0455 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,14) 121.496 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 116.0456 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,14) -122.4584 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,6) -121.4959 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 122.4586 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,14) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 12.8629 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 132.1245 calculate D2E/DX2 analytically ! ! D18 D(16,2,9,1) -106.8088 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,10) -54.2165 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) -177.8495 calculate D2E/DX2 analytically ! ! D21 D(3,2,16,18) 62.068 calculate D2E/DX2 analytically ! ! D22 D(5,2,16,10) -177.2901 calculate D2E/DX2 analytically ! ! D23 D(5,2,16,17) 59.0769 calculate D2E/DX2 analytically ! ! D24 D(5,2,16,18) -61.0056 calculate D2E/DX2 analytically ! ! D25 D(9,2,16,10) 62.8135 calculate D2E/DX2 analytically ! ! D26 D(9,2,16,17) -60.8195 calculate D2E/DX2 analytically ! ! D27 D(9,2,16,18) 179.098 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) -12.863 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) -132.1247 calculate D2E/DX2 analytically ! ! D30 D(14,3,8,1) 106.8087 calculate D2E/DX2 analytically ! ! D31 D(2,3,14,12) 54.2165 calculate D2E/DX2 analytically ! ! D32 D(2,3,14,15) 177.8494 calculate D2E/DX2 analytically ! ! D33 D(2,3,14,19) -62.068 calculate D2E/DX2 analytically ! ! D34 D(6,3,14,12) 177.2901 calculate D2E/DX2 analytically ! ! D35 D(6,3,14,15) -59.077 calculate D2E/DX2 analytically ! ! D36 D(6,3,14,19) 61.0055 calculate D2E/DX2 analytically ! ! D37 D(8,3,14,12) -62.8136 calculate D2E/DX2 analytically ! ! D38 D(8,3,14,15) 60.8194 calculate D2E/DX2 analytically ! ! D39 D(8,3,14,19) -179.0981 calculate D2E/DX2 analytically ! ! D40 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,10,12,14) 179.9499 calculate D2E/DX2 analytically ! ! D42 D(16,10,12,13) -179.9499 calculate D2E/DX2 analytically ! ! D43 D(16,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(11,10,16,2) -122.8248 calculate D2E/DX2 analytically ! ! D45 D(11,10,16,17) -0.8762 calculate D2E/DX2 analytically ! ! D46 D(11,10,16,18) 122.2997 calculate D2E/DX2 analytically ! ! D47 D(12,10,16,2) 57.1265 calculate D2E/DX2 analytically ! ! D48 D(12,10,16,17) 179.0751 calculate D2E/DX2 analytically ! ! D49 D(12,10,16,18) -57.749 calculate D2E/DX2 analytically ! ! D50 D(10,12,14,3) -57.1265 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,15) -179.0751 calculate D2E/DX2 analytically ! ! D52 D(10,12,14,19) 57.749 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,3) 122.8248 calculate D2E/DX2 analytically ! ! D54 D(13,12,14,15) 0.8762 calculate D2E/DX2 analytically ! ! D55 D(13,12,14,19) -122.2997 calculate D2E/DX2 analytically ! ! D56 D(3,14,19,18) 61.9709 calculate D2E/DX2 analytically ! ! D57 D(3,14,19,22) -176.3908 calculate D2E/DX2 analytically ! ! D58 D(3,14,19,23) -59.7006 calculate D2E/DX2 analytically ! ! D59 D(12,14,19,18) -54.7007 calculate D2E/DX2 analytically ! ! D60 D(12,14,19,22) 66.9376 calculate D2E/DX2 analytically ! ! D61 D(12,14,19,23) -176.3722 calculate D2E/DX2 analytically ! ! D62 D(15,14,19,18) -178.7879 calculate D2E/DX2 analytically ! ! D63 D(15,14,19,22) -57.1495 calculate D2E/DX2 analytically ! ! D64 D(15,14,19,23) 59.5407 calculate D2E/DX2 analytically ! ! D65 D(2,16,18,19) -61.9709 calculate D2E/DX2 analytically ! ! D66 D(2,16,18,20) 59.7006 calculate D2E/DX2 analytically ! ! D67 D(2,16,18,21) 176.3908 calculate D2E/DX2 analytically ! ! D68 D(10,16,18,19) 54.7007 calculate D2E/DX2 analytically ! ! D69 D(10,16,18,20) 176.3722 calculate D2E/DX2 analytically ! ! D70 D(10,16,18,21) -66.9376 calculate D2E/DX2 analytically ! ! D71 D(17,16,18,19) 178.7878 calculate D2E/DX2 analytically ! ! D72 D(17,16,18,20) -59.5407 calculate D2E/DX2 analytically ! ! D73 D(17,16,18,21) 57.1495 calculate D2E/DX2 analytically ! ! D74 D(16,18,19,14) 0.0 calculate D2E/DX2 analytically ! ! D75 D(16,18,19,22) -120.5731 calculate D2E/DX2 analytically ! ! D76 D(16,18,19,23) 120.8797 calculate D2E/DX2 analytically ! ! D77 D(20,18,19,14) -120.8796 calculate D2E/DX2 analytically ! ! D78 D(20,18,19,22) 118.5473 calculate D2E/DX2 analytically ! ! D79 D(20,18,19,23) 0.0 calculate D2E/DX2 analytically ! ! D80 D(21,18,19,14) 120.5731 calculate D2E/DX2 analytically ! ! D81 D(21,18,19,22) 0.0 calculate D2E/DX2 analytically ! ! D82 D(21,18,19,23) -118.5472 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301548 -0.000477 0.285709 2 6 0 0.397474 -0.776679 -0.761218 3 6 0 0.397726 0.777123 -0.760637 4 1 0 3.362018 -0.000545 0.005919 5 1 0 0.306460 -1.187185 -1.774497 6 1 0 0.306843 1.188416 -1.773608 7 1 0 2.199994 -0.000870 1.380754 8 8 0 1.683974 1.143655 -0.268945 9 8 0 1.683603 -1.143996 -0.269799 10 6 0 -0.675551 -0.669818 1.482065 11 1 0 -0.610128 -1.278557 2.379821 12 6 0 -0.675333 0.668930 1.482566 13 1 0 -0.609713 1.276975 2.380778 14 6 0 -0.774138 1.294640 0.110737 15 1 0 -0.755152 2.387871 0.145296 16 6 0 -0.774558 -1.294469 0.109767 17 1 0 -0.755926 -2.387732 0.143508 18 6 0 -2.077345 -0.777439 -0.568842 19 6 0 -2.077093 0.778541 -0.568259 20 1 0 -2.137516 -1.167584 -1.592835 21 1 0 -2.944652 -1.169247 -0.029029 22 1 0 -2.944273 1.170226 -0.028152 23 1 0 -2.137138 1.169473 -1.591959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.307389 0.000000 3 C 2.307388 1.553802 0.000000 4 H 1.096759 3.159020 3.159020 0.000000 5 H 3.103723 1.097056 2.212408 3.730206 0.000000 6 H 3.103724 2.212408 1.097056 3.730207 2.375602 7 H 1.099744 2.904997 2.904996 1.800131 3.866319 8 O 1.413534 2.363282 1.424971 2.049531 3.097910 9 O 1.413534 1.424971 2.363282 2.049531 2.040222 10 C 3.277560 2.489000 2.876677 4.350735 3.440524 11 H 3.807446 3.336656 3.886395 4.800695 4.255213 12 C 3.277559 2.876677 2.489000 4.350735 3.875247 13 H 3.807445 3.886394 3.336656 4.800694 4.917089 14 C 3.341824 2.534432 1.549317 4.335468 3.298675 15 H 3.881667 3.487792 2.178154 4.761833 4.194479 16 C 3.341825 1.549317 2.534432 4.335469 2.174986 17 H 3.881669 2.178154 3.487792 4.761834 2.499744 18 C 4.528646 2.482285 2.929065 5.524544 2.702595 19 C 4.528645 2.929066 2.482285 5.524544 3.316687 20 H 4.959471 2.696399 3.301801 5.844901 2.450797 21 H 5.384022 3.443838 3.936381 6.414139 3.690083 22 H 5.384022 3.936381 3.443838 6.414138 4.378855 23 H 4.959471 3.301802 2.696399 5.844902 3.399754 6 7 8 9 10 6 H 0.000000 7 H 3.866319 0.000000 8 O 2.040222 2.073095 0.000000 9 O 3.097912 2.073095 2.287651 0.000000 10 C 3.875247 2.954068 3.452837 2.976488 0.000000 11 H 4.917089 3.244596 4.259810 3.507106 1.086650 12 C 3.440524 2.954066 2.976489 3.452834 1.338748 13 H 4.255213 3.244594 3.507108 4.259807 2.145232 14 C 2.174985 3.483785 2.491841 3.483137 2.397781 15 H 2.499744 3.995664 2.769297 4.312066 3.338076 16 C 3.298674 3.483787 3.483139 2.491841 1.511023 17 H 4.194478 3.995667 4.312068 2.769297 2.179317 18 C 3.316685 4.764412 4.234155 3.790584 2.486530 19 C 2.702594 4.764411 3.790584 4.234154 2.875047 20 H 3.399751 5.386785 4.658143 4.043752 3.440948 21 H 4.378853 5.460768 5.179890 4.634583 2.771580 22 H 3.690082 5.460766 4.634583 5.179889 3.288406 23 H 2.450796 5.386784 4.043752 4.658144 3.868960 11 12 13 14 15 11 H 0.000000 12 C 2.145233 0.000000 13 H 2.555532 1.086650 0.000000 14 C 3.434674 1.511023 2.276056 0.000000 15 H 4.296141 2.179317 2.500525 1.093942 0.000000 16 C 2.276056 2.397781 3.434674 2.589109 3.682563 17 H 2.500524 3.338076 4.296141 3.682563 4.775603 18 C 3.331435 2.875047 3.882630 2.540411 3.503909 19 C 3.882630 2.486530 3.331435 1.557268 2.201507 20 H 4.257608 3.868960 4.909139 3.289909 4.192051 21 H 3.356264 3.288407 4.152482 3.286549 4.180597 22 H 4.152481 2.771579 3.356264 2.178130 2.510975 23 H 4.909139 3.440948 4.257607 2.184630 2.532278 16 17 18 19 20 16 C 0.000000 17 H 1.093942 0.000000 18 C 1.557268 2.201507 0.000000 19 C 2.540411 3.503909 1.555980 0.000000 20 H 2.184630 2.532279 1.097449 2.200184 0.000000 21 H 2.178130 2.510974 1.094136 2.199388 1.759818 22 H 3.286549 4.180597 2.199388 1.094136 2.926507 23 H 3.289910 4.192051 2.200184 1.097449 2.337057 21 22 23 21 H 0.000000 22 H 2.339473 0.000000 23 H 2.926507 1.759818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.344553 0.000000 0.282751 2 6 0 0.440414 -0.776901 -0.763538 3 6 0 0.440414 0.776902 -0.763537 4 1 0 3.404972 0.000000 0.002767 5 1 0 0.349281 -1.187800 -1.776646 6 1 0 0.349279 1.187802 -1.776644 7 1 0 2.243200 0.000000 1.377815 8 8 0 1.726693 1.143825 -0.272217 9 8 0 1.726692 -1.143826 -0.272217 10 6 0 -0.632218 -0.669376 1.479902 11 1 0 -0.566532 -1.277769 2.377873 12 6 0 -0.632217 0.669372 1.479903 13 1 0 -0.566531 1.277763 2.377876 14 6 0 -0.731375 1.294554 0.107859 15 1 0 -0.712559 2.387802 0.142006 16 6 0 -0.731376 -1.294555 0.107856 17 1 0 -0.712561 -2.387802 0.142001 18 6 0 -2.034370 -0.777989 -0.570709 19 6 0 -2.034370 0.777991 -0.570707 20 1 0 -2.094665 -1.168526 -1.594544 21 1 0 -2.901515 -1.169736 -0.030590 22 1 0 -2.901514 1.169737 -0.030586 23 1 0 -2.094665 1.168531 -1.594541 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406888 1.1622966 1.0592403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 4.430563441860 -0.000000252991 0.534322317391 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 4.430563441860 -0.000000252991 0.534322317391 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 4.430563441860 -0.000000252991 0.534322317391 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 4.430563441860 -0.000000252991 0.534322317391 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.832261139045 -1.468129274829 -1.442877279975 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 0.832261139045 -1.468129274829 -1.442877279975 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 0.832261139045 -1.468129274829 -1.442877279975 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.832261139045 -1.468129274829 -1.442877279975 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.832261369703 1.468131143910 -1.442875167917 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.832261369703 1.468131143910 -1.442875167917 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.832261369703 1.468131143910 -1.442875167917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.832261369703 1.468131143910 -1.442875167917 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 6.434465292407 -0.000000836318 0.005229770084 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 6.434465292407 -0.000000836318 0.005229770084 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 15 S 3 bf 48 - 48 0.660044492308 -2.244616103189 -3.357375039231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 16 S 1 bf 49 - 49 0.660044492308 -2.244616103189 -3.357375039231 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 0.660042493330 2.244620909723 -3.357371497767 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 0.660042493330 2.244620909723 -3.357371497767 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.239033880290 -0.000000181992 2.603693205660 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.239033880290 -0.000000181992 2.603693205660 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.262977068914 2.161516909517 -0.514415560898 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O8 Shell 22 SP 3 bf 55 - 58 3.262977068914 2.161516909517 -0.514415560898 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O8 Shell 23 SP 1 bf 59 - 62 3.262977068914 2.161516909517 -0.514415560898 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.262977068914 2.161516909517 -0.514415560898 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.262975367649 -2.161516955068 -0.514414959011 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O9 Shell 26 SP 3 bf 70 - 73 3.262975367649 -2.161516955068 -0.514414959011 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O9 Shell 27 SP 1 bf 74 - 77 3.262975367649 -2.161516955068 -0.514414959011 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.262975367649 -2.161516955068 -0.514414959011 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.194718958096 -1.264936860588 2.796608849863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.194718958096 -1.264936860588 2.796608849863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.194718958096 -1.264936860588 2.796608849863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.194718958096 -1.264936860588 2.796608849863 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.070591156694 -2.414632791566 4.493528588871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.070591156694 -2.414632791566 4.493528588871 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 35 S 6 bf 101 - 101 -1.194717800358 1.264930548144 2.796611690228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 36 SP 3 bf 102 - 105 -1.194717800358 1.264930548144 2.796611690228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 37 SP 1 bf 106 - 109 -1.194717800358 1.264930548144 2.796611690228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 38 D 1 bf 110 - 115 -1.194717800358 1.264930548144 2.796611690228 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -1.070589015370 2.414622497632 4.493534053447 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -1.070589015370 2.414622497632 4.493534053447 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 -1.382097791929 2.446353176655 0.203823354619 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 -1.382097791929 2.446353176655 0.203823354619 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 -1.382097791929 2.446353176655 0.203823354619 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 -1.382097791929 2.446353176655 0.203823354619 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 -1.346541533858 4.512291114375 0.268352621122 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 -1.346541533858 4.512291114375 0.268352621122 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 47 S 6 bf 135 - 135 -1.382099588942 -2.446353503175 0.203817791733 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 48 SP 3 bf 136 - 139 -1.382099588942 -2.446353503175 0.203817791733 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 49 SP 1 bf 140 - 143 -1.382099588942 -2.446353503175 0.203817791733 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 50 D 1 bf 144 - 149 -1.382099588942 -2.446353503175 0.203817791733 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 51 S 3 bf 150 - 150 -1.346544700690 -4.512291603266 0.268342516498 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 52 S 1 bf 151 - 151 -1.346544700690 -4.512291603266 0.268342516498 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 53 S 6 bf 152 - 152 -3.844402516203 -1.470185732829 -1.078483252263 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 54 SP 3 bf 153 - 156 -3.844402516203 -1.470185732829 -1.078483252263 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 55 SP 1 bf 157 - 160 -3.844402516203 -1.470185732829 -1.078483252263 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 56 D 1 bf 161 - 166 -3.844402516203 -1.470185732829 -1.078483252263 0.8000000000D+00 0.1000000000D+01 Atom C19 Shell 57 S 6 bf 167 - 167 -3.844401856769 1.470190004798 -1.078479215726 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C19 Shell 58 SP 3 bf 168 - 171 -3.844401856769 1.470190004798 -1.078479215726 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C19 Shell 59 SP 1 bf 172 - 175 -3.844401856769 1.470190004798 -1.078479215726 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C19 Shell 60 D 1 bf 176 - 181 -3.844401856769 1.470190004798 -1.078479215726 0.8000000000D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.958343799039 -2.208194267519 -3.013251949653 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.958343799039 -2.208194267519 -3.013251949653 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -5.483068891335 -2.210480832039 -0.057806987779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -5.483068891335 -2.210480832039 -0.057806987779 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.483067256251 2.210483001106 -0.057799861724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.483067256251 2.210483001106 -0.057799861724 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -3.958343927469 2.208203962875 -3.013245787971 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -3.958343927469 2.208203962875 -3.013245787971 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9065939220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 2\endo product ex 2 b3lyp opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.585709605 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.26D-13 7.65D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.68D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 402 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23840 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56468 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21594 1.27201 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63616 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95744 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14582 4.02867 4.18226 4.20413 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 2 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 3 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 4 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 5 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 6 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 7 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 8 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 9 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 10 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 11 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 12 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 13 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 15 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 16 2 C 1S -0.00001 -0.00001 -0.00018 0.70219 0.70259 17 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 18 2PX -0.00026 0.00021 0.00002 0.00041 0.00029 19 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 20 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 21 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02515 22 3PX 0.00141 -0.00074 0.00080 0.00035 0.00035 23 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 24 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 25 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 26 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 27 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 28 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 29 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 30 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 31 3 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 32 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 33 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 34 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 35 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 36 3S -0.00158 -0.00119 0.00121 -0.01053 0.02515 37 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 38 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 39 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 40 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 41 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 42 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 43 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 44 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 45 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 46 4 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 47 2S 0.00000 0.00010 0.00232 0.00039 0.00000 48 5 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 49 2S 0.00002 0.00010 0.00025 0.00155 0.00120 50 6 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 51 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 52 7 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 53 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 54 8 O 1S 0.70539 0.69848 -0.00008 -0.00006 0.00017 55 2S 0.01823 0.01812 -0.00003 -0.00006 0.00059 56 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 57 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 58 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 59 3S 0.00959 0.00937 0.00131 0.00086 -0.00504 60 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 61 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 62 3PZ -0.00006 -0.00009 0.00027 -0.00028 -0.00009 63 4XX -0.00588 -0.00580 -0.00019 -0.00036 0.00057 64 4YY -0.00587 -0.00589 -0.00050 -0.00002 0.00045 65 4ZZ -0.00586 -0.00579 0.00001 -0.00012 0.00035 66 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 67 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 68 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 69 9 O 1S -0.69847 0.70539 -0.00008 -0.00006 -0.00017 70 2S -0.01805 0.01830 -0.00003 -0.00006 -0.00059 71 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 72 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 73 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 74 3S -0.00950 0.00946 0.00131 0.00086 0.00504 75 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 76 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 77 3PZ 0.00006 -0.00009 0.00027 -0.00028 0.00009 78 4XX 0.00583 -0.00586 -0.00019 -0.00036 -0.00057 79 4YY 0.00581 -0.00595 -0.00050 -0.00002 -0.00045 80 4ZZ 0.00581 -0.00585 0.00001 -0.00012 -0.00035 81 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 82 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 83 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 84 10 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 85 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 86 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 87 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 88 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 89 3S 0.00009 0.00025 0.00091 0.00003 0.00294 90 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 91 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 92 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 93 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 94 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 95 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 96 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 97 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 98 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 99 11 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 100 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 101 12 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 102 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 103 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 104 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 105 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 106 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 107 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 108 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 109 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 110 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 111 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 112 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 113 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 114 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 115 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 116 13 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 117 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 118 14 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 119 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 120 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 121 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 122 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 123 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 124 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 125 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 126 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 127 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 128 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 129 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 130 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 131 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 132 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 133 15 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 134 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 135 16 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 136 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 137 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 138 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 139 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 140 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 141 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 142 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 143 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 144 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 145 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 146 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 147 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 148 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 149 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 150 17 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 151 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 152 18 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 153 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 154 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 155 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 156 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 157 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 158 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 159 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 160 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 161 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 162 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 163 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 164 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 165 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 166 4YZ 0.00000 0.00000 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139 2PZ 0.69257 140 3S 0.58887 141 3PX 0.23186 142 3PY 0.29443 143 3PZ 0.23490 144 4XX -0.00571 145 4YY 0.01097 146 4ZZ -0.00379 147 4XY 0.00546 148 4XZ 0.01077 149 4YZ 0.00647 150 17 H 1S 0.53453 151 2S 0.33361 152 18 C 1S 1.99223 153 2S 0.68010 154 2PX 0.69711 155 2PY 0.68298 156 2PZ 0.71298 157 3S 0.59657 158 3PX 0.29641 159 3PY 0.27492 160 3PZ 0.31778 161 4XX 0.00155 162 4YY -0.00242 163 4ZZ 0.00533 164 4XY 0.00710 165 4XZ 0.00687 166 4YZ 0.00696 167 19 C 1S 1.99223 168 2S 0.68010 169 2PX 0.69711 170 2PY 0.68298 171 2PZ 0.71298 172 3S 0.59657 173 3PX 0.29641 174 3PY 0.27492 175 3PZ 0.31778 176 4XX 0.00155 177 4YY -0.00242 178 4ZZ 0.00533 179 4XY 0.00710 180 4XZ 0.00687 181 4YZ 0.00696 182 20 H 1S 0.53121 183 2S 0.33292 184 21 H 1S 0.53091 185 2S 0.32221 186 22 H 1S 0.53091 187 2S 0.32221 188 23 H 1S 0.53121 189 2S 0.33292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.639603 -0.059601 -0.059601 0.364983 0.006308 0.006308 2 C -0.059601 4.892629 0.331143 0.003252 0.365725 -0.034798 3 C -0.059601 0.331143 4.892628 0.003252 -0.034798 0.365725 4 H 0.364983 0.003252 0.003252 0.627352 0.000260 0.000260 5 H 0.006308 0.365725 -0.034798 0.000260 0.627301 -0.005568 6 H 0.006308 -0.034798 0.365725 0.000260 -0.005568 0.627301 7 H 0.358833 0.001235 0.001235 -0.069858 -0.000527 -0.000527 8 O 0.264797 -0.036360 0.246286 -0.034085 0.002296 -0.041649 9 O 0.264797 0.246286 -0.036360 -0.034085 -0.041649 0.002296 10 C 0.001171 -0.026687 -0.028431 0.000368 0.005960 0.000872 11 H -0.000082 0.002309 0.000063 -0.000003 -0.000173 0.000019 12 C 0.001171 -0.028431 -0.026687 0.000368 0.000872 0.005960 13 H -0.000082 0.000063 0.002309 -0.000003 0.000019 -0.000173 14 C 0.000408 -0.048107 0.343219 -0.000444 0.002838 -0.064674 15 H -0.000365 0.005480 -0.037270 -0.000004 -0.000193 -0.003932 16 C 0.000408 0.343219 -0.048107 -0.000444 -0.064674 0.002838 17 H -0.000365 -0.037270 0.005480 -0.000004 -0.003932 -0.000193 18 C -0.000047 -0.033795 -0.016249 0.000014 0.000160 0.000491 19 C -0.000047 -0.016249 -0.033795 0.000014 0.000491 0.000160 20 H -0.000008 -0.005205 0.001435 0.000000 0.006535 -0.000441 21 H 0.000002 0.003783 0.000220 0.000000 -0.000230 0.000020 22 H 0.000002 0.000220 0.003783 0.000000 0.000020 -0.000230 23 H -0.000008 0.001435 -0.005205 0.000000 -0.000441 0.006535 7 8 9 10 11 12 1 C 0.358833 0.264797 0.264797 0.001171 -0.000082 0.001171 2 C 0.001235 -0.036360 0.246286 -0.026687 0.002309 -0.028431 3 C 0.001235 0.246286 -0.036360 -0.028431 0.000063 -0.026687 4 H -0.069858 -0.034085 -0.034085 0.000368 -0.000003 0.000368 5 H -0.000527 0.002296 -0.041649 0.005960 -0.000173 0.000872 6 H -0.000527 -0.041649 0.002296 0.000872 0.000019 0.005960 7 H 0.673621 -0.049626 -0.049626 0.001422 0.000313 0.001422 8 O -0.049626 8.247639 -0.048661 -0.000935 -0.000027 0.005344 9 O -0.049626 -0.048661 8.247639 0.005344 0.000132 -0.000935 10 C 0.001422 -0.000935 0.005344 4.941697 0.367828 0.664726 11 H 0.000313 -0.000027 0.000132 0.367828 0.592201 -0.047095 12 C 0.001422 0.005344 -0.000935 0.664726 -0.047095 4.941697 13 H 0.000313 0.000132 -0.000027 -0.047095 -0.006758 0.367828 14 C 0.002649 -0.049861 0.000024 -0.045469 0.005446 0.360505 15 H 0.000090 0.000432 -0.000065 0.006232 -0.000137 -0.036686 16 C 0.002649 0.000024 -0.049862 0.360505 -0.042708 -0.045469 17 H 0.000090 -0.000065 0.000432 -0.036686 -0.005661 0.006232 18 C -0.000086 0.000215 0.002811 -0.029883 0.003026 -0.030771 19 C -0.000086 0.002811 0.000215 -0.030771 -0.000116 -0.029883 20 H -0.000003 0.000001 0.000069 0.005205 -0.000170 0.000968 21 H 0.000001 0.000001 -0.000061 -0.004543 0.000506 0.002201 22 H 0.000001 -0.000061 0.000001 0.002201 -0.000009 -0.004543 23 H -0.000003 0.000069 0.000001 0.000968 0.000018 0.005205 13 14 15 16 17 18 1 C -0.000082 0.000408 -0.000365 0.000408 -0.000365 -0.000047 2 C 0.000063 -0.048107 0.005480 0.343219 -0.037270 -0.033795 3 C 0.002309 0.343219 -0.037270 -0.048107 0.005480 -0.016249 4 H -0.000003 -0.000444 -0.000004 -0.000444 -0.000004 0.000014 5 H 0.000019 0.002838 -0.000193 -0.064674 -0.003932 0.000160 6 H -0.000173 -0.064674 -0.003932 0.002838 -0.000193 0.000491 7 H 0.000313 0.002649 0.000090 0.002649 0.000090 -0.000086 8 O 0.000132 -0.049861 0.000432 0.000024 -0.000065 0.000215 9 O -0.000027 0.000024 -0.000065 -0.049862 0.000432 0.002811 10 C -0.047095 -0.045469 0.006232 0.360505 -0.036686 -0.029883 11 H -0.006758 0.005446 -0.000137 -0.042708 -0.005661 0.003026 12 C 0.367828 0.360505 -0.036686 -0.045469 0.006232 -0.030771 13 H 0.592201 -0.042708 -0.005661 0.005446 -0.000137 -0.000116 14 C -0.042708 5.082383 0.369219 0.008009 0.000148 -0.043914 15 H -0.005661 0.369219 0.606830 0.000148 0.000001 0.005288 16 C 0.005446 0.008009 0.000148 5.082383 0.369219 0.327552 17 H -0.000137 0.000148 0.000001 0.369219 0.606830 -0.036562 18 C -0.000116 -0.043914 0.005288 0.327552 -0.036562 5.111681 19 C 0.003026 0.327552 -0.036562 -0.043914 0.005288 0.351543 20 H 0.000018 0.001133 -0.000157 -0.036319 -0.001858 0.360620 21 H -0.000009 0.001518 -0.000133 -0.025572 -0.002562 0.367223 22 H 0.000506 -0.025572 -0.002562 0.001518 -0.000133 -0.030269 23 H -0.000170 -0.036319 -0.001858 0.001133 -0.000157 -0.032473 19 20 21 22 23 1 C -0.000047 -0.000008 0.000002 0.000002 -0.000008 2 C -0.016249 -0.005205 0.003783 0.000220 0.001435 3 C -0.033795 0.001435 0.000220 0.003783 -0.005205 4 H 0.000014 0.000000 0.000000 0.000000 0.000000 5 H 0.000491 0.006535 -0.000230 0.000020 -0.000441 6 H 0.000160 -0.000441 0.000020 -0.000230 0.006535 7 H -0.000086 -0.000003 0.000001 0.000001 -0.000003 8 O 0.002811 0.000001 0.000001 -0.000061 0.000069 9 O 0.000215 0.000069 -0.000061 0.000001 0.000001 10 C -0.030771 0.005205 -0.004543 0.002201 0.000968 11 H -0.000116 -0.000170 0.000506 -0.000009 0.000018 12 C -0.029883 0.000968 0.002201 -0.004543 0.005205 13 H 0.003026 0.000018 -0.000009 0.000506 -0.000170 14 C 0.327552 0.001133 0.001518 -0.025572 -0.036319 15 H -0.036562 -0.000157 -0.000133 -0.002562 -0.001858 16 C -0.043914 -0.036319 -0.025572 0.001518 0.001133 17 H 0.005288 -0.001858 -0.002562 -0.000133 -0.000157 18 C 0.351543 0.360620 0.367223 -0.030269 -0.032473 19 C 5.111681 -0.032473 -0.030269 0.367223 0.360620 20 H -0.032473 0.605968 -0.036783 0.004279 -0.008683 21 H -0.030269 -0.036783 0.583397 -0.009863 0.004279 22 H 0.367223 0.004279 -0.009863 0.583397 -0.036783 23 H 0.360620 -0.008683 0.004279 -0.036783 0.605968 Mulliken charges: 1 1 C 0.211413 2 C 0.129724 3 C 0.129724 4 H 0.138806 5 H 0.133402 6 H 0.133402 7 H 0.126466 8 O -0.508717 9 O -0.508717 10 C -0.113997 11 H 0.131078 12 C -0.113998 13 H 0.131078 14 C -0.147983 15 H 0.131865 16 C -0.147983 17 H 0.131865 18 C -0.276459 19 C -0.276459 20 H 0.135870 21 H 0.146875 22 H 0.146875 23 H 0.135870 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.476685 2 C 0.263126 3 C 0.263126 8 O -0.508717 9 O -0.508717 10 C 0.017080 12 C 0.017080 14 C -0.016118 16 C -0.016118 18 C 0.006286 19 C 0.006286 APT charges: 1 1 C 0.839485 2 C 0.434933 3 C 0.434933 4 H -0.079992 5 H -0.070861 6 H -0.070861 7 H -0.093063 8 O -0.688287 9 O -0.688287 10 C -0.035101 11 H 0.011830 12 C -0.035101 13 H 0.011830 14 C 0.049085 15 H -0.043183 16 C 0.049085 17 H -0.043183 18 C 0.091032 19 C 0.091032 20 H -0.042335 21 H -0.040329 22 H -0.040329 23 H -0.042335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.666430 2 C 0.364071 3 C 0.364072 8 O -0.688287 9 O -0.688287 10 C -0.023270 12 C -0.023270 14 C 0.005902 16 C 0.005903 18 C 0.008369 19 C 0.008369 Electronic spatial extent (au): = 1343.1041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3699 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2841 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7030 YYYY= -445.6095 ZZZZ= -349.6683 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0533 XXZZ= -222.8159 YYZZ= -128.5711 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749065939220D+02 E-N=-2.515053719075D+03 KE= 4.960199753715D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148003 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237543 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079003 2.271090 13 O -0.988642 2.734629 14 O -0.863258 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655552 20 O -0.594222 1.496207 21 O -0.592836 1.385348 22 O -0.528678 1.004350 23 O -0.499175 1.573287 24 O -0.497108 1.188452 25 O -0.482779 1.455072 26 O -0.463443 1.149510 27 O -0.438168 1.470879 28 O -0.425411 1.185420 29 O -0.410119 1.247951 30 O -0.400080 1.349447 31 O -0.392427 1.552676 32 O -0.380534 1.272570 33 O -0.377141 1.418575 34 O -0.348714 1.567192 35 O -0.344940 1.574090 36 O -0.325571 2.237100 37 O -0.309059 1.459704 38 O -0.302317 1.580021 39 O -0.261940 1.612198 40 O -0.257652 2.138169 41 O -0.232181 1.732973 42 V 0.017470 1.384898 43 V 0.076171 0.907068 44 V 0.097385 1.288860 45 V 0.116761 0.925706 46 V 0.126804 1.647545 47 V 0.139418 1.036996 48 V 0.145294 1.227538 49 V 0.145501 1.326038 50 V 0.161939 1.279274 51 V 0.163583 1.437119 52 V 0.165199 1.462192 53 V 0.184129 1.231458 54 V 0.185445 1.244461 55 V 0.195132 1.330531 56 V 0.206792 1.720897 57 V 0.211610 1.642443 58 V 0.224738 1.678888 59 V 0.228397 1.345011 60 V 0.238405 2.262709 61 V 0.239834 1.342928 62 V 0.256817 1.671847 63 V 0.284357 1.908819 64 V 0.316901 2.134024 65 V 0.344927 1.940991 66 V 0.412314 2.084280 67 V 0.414580 2.306695 68 V 0.482693 1.591793 69 V 0.507010 2.120537 70 V 0.527164 1.955144 71 V 0.535600 1.884535 72 V 0.540798 2.627001 73 V 0.559943 2.117061 74 V 0.564685 2.336883 75 V 0.581442 1.864690 76 V 0.596313 2.428203 77 V 0.607635 2.275316 78 V 0.616797 2.488708 79 V 0.637086 2.072860 80 V 0.639006 2.727390 81 V 0.655241 2.555911 82 V 0.686248 2.595890 83 V 0.686549 2.258101 84 V 0.708335 2.306678 85 V 0.730288 2.110506 86 V 0.752588 2.250405 87 V 0.794190 2.417483 88 V 0.802982 2.483145 89 V 0.817738 2.356043 90 V 0.825674 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706110 93 V 0.854249 2.520577 94 V 0.856024 2.398294 95 V 0.857284 2.699936 96 V 0.876615 2.743623 97 V 0.888611 2.396605 98 V 0.889500 2.818864 99 V 0.899358 2.612437 100 V 0.919023 2.545506 101 V 0.931548 2.697232 102 V 0.948392 2.792775 103 V 0.962358 2.762709 104 V 0.964049 2.503742 105 V 0.977223 2.597607 106 V 1.008643 2.595916 107 V 1.070069 2.655761 108 V 1.107316 2.604106 109 V 1.108402 2.749580 110 V 1.147202 2.600383 111 V 1.178598 2.470604 112 V 1.195584 2.769835 113 V 1.215935 2.252886 114 V 1.272006 2.385674 115 V 1.284792 2.421369 116 V 1.300879 2.671123 117 V 1.385273 2.960372 118 V 1.393040 2.854090 119 V 1.479627 2.625837 120 V 1.495971 2.645315 121 V 1.503248 2.698774 122 V 1.566464 2.836015 123 V 1.618787 2.806169 124 V 1.636165 2.820495 125 V 1.681342 2.894470 126 V 1.707063 3.007280 127 V 1.707862 2.953003 128 V 1.712531 3.023375 129 V 1.746573 3.099277 130 V 1.749884 3.004561 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834617 3.160420 134 V 1.851492 3.053069 135 V 1.865302 3.147533 136 V 1.878027 3.566525 137 V 1.928308 3.416690 138 V 1.957435 3.268099 139 V 1.959292 3.421996 140 V 1.999322 3.447044 141 V 2.013071 3.952857 142 V 2.026601 3.614266 143 V 2.043206 3.410307 144 V 2.045762 3.629207 145 V 2.059921 3.704472 146 V 2.110503 3.472697 147 V 2.117961 3.452024 148 V 2.137188 3.626205 149 V 2.218588 3.817086 150 V 2.222344 3.630894 151 V 2.245368 3.718467 152 V 2.250940 3.954221 153 V 2.282063 3.635583 154 V 2.285166 3.656063 155 V 2.310644 3.676154 156 V 2.364173 3.797310 157 V 2.417373 3.754906 158 V 2.420580 3.906936 159 V 2.446787 3.920773 160 V 2.454273 3.866002 161 V 2.483783 3.936186 162 V 2.494379 3.967504 163 V 2.546862 4.033792 164 V 2.589886 4.107256 165 V 2.630359 4.334966 166 V 2.667283 4.166693 167 V 2.674615 4.225478 168 V 2.696778 4.184091 169 V 2.699858 4.172219 170 V 2.702998 4.205269 171 V 2.743157 4.380078 172 V 2.819705 4.336332 173 V 2.843540 4.520623 174 V 2.878589 4.677370 175 V 2.888331 4.567134 176 V 2.937282 4.677531 177 V 2.970389 4.504517 178 V 3.145816 5.105370 179 V 4.028667 10.807890 180 V 4.182260 10.211086 181 V 4.204133 10.679777 182 V 4.275298 10.184721 183 V 4.293750 10.399079 184 V 4.418462 10.691718 185 V 4.422059 10.511254 186 V 4.564749 10.565206 187 V 4.570099 10.684285 188 V 4.723816 11.154862 189 V 4.981174 11.893036 Total kinetic energy from orbitals= 4.960199753715D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8995 -0.0002 0.0005 0.0005 8.7634 9.6995 Low frequencies --- 82.0106 179.8693 221.6551 Diagonal vibrational polarizability: 11.8386764 3.6652662 7.4611006 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.0104 179.8646 221.6546 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1523 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 2 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 3 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 4 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 5 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 6 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 7 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 8 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 9 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 10 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 11 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 12 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 13 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 14 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 15 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 16 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 17 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 18 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 19 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 20 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 21 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 22 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 23 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 4 5 6 A A A Frequencies -- 223.0794 340.8098 349.4032 Red. masses -- 4.2794 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9131 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 2 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 3 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 4 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 5 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 6 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 7 1 0.25 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 8 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 9 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 10 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 11 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 12 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 13 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 14 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 15 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 16 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 17 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 18 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 19 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 20 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 21 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 22 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 23 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 7 8 9 A A A Frequencies -- 408.3574 482.8102 568.3991 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 2 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 3 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 4 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 5 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 6 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 7 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.01 0.00 8 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 9 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 10 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 11 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.29 0.03 -0.22 12 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 13 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.29 0.03 0.22 14 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 15 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 16 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 17 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 18 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.04 19 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.04 20 1 -0.05 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 21 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 22 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 23 1 0.05 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 10 11 12 A A A Frequencies -- 641.3401 652.8395 733.9167 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.08 0.00 -0.03 0.00 -0.03 2 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 0.04 -0.01 -0.05 3 6 -0.08 0.05 0.19 0.06 -0.09 0.06 0.04 0.01 -0.05 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 5 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 0.02 -0.05 -0.03 6 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 0.02 0.05 -0.03 7 1 -0.02 0.00 -0.01 0.00 0.04 0.00 -0.06 0.00 -0.03 8 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 0.06 0.01 9 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 -0.06 0.01 10 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 -0.13 0.00 0.03 11 1 0.23 0.22 -0.10 0.38 0.09 -0.10 0.66 -0.03 -0.05 12 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 -0.13 0.00 0.03 13 1 0.23 -0.22 -0.10 -0.38 0.09 0.10 0.66 0.03 -0.05 14 6 -0.02 0.30 0.00 0.15 -0.07 0.03 -0.01 -0.03 -0.01 15 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 -0.01 -0.03 -0.01 16 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 -0.01 0.03 -0.01 17 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 -0.01 0.03 -0.01 18 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 0.07 0.01 0.03 19 6 0.12 0.04 0.07 0.17 -0.08 0.08 0.07 -0.01 0.03 20 1 -0.04 0.03 0.05 -0.12 0.02 -0.12 -0.03 -0.01 0.05 21 1 0.09 0.09 0.11 -0.28 0.01 -0.19 0.09 0.06 0.11 22 1 0.09 -0.09 0.11 0.28 0.01 0.19 0.09 -0.06 0.11 23 1 -0.04 -0.03 0.05 0.12 0.02 0.12 -0.03 0.01 0.05 13 14 15 A A A Frequencies -- 744.3318 791.6771 812.5845 Red. masses -- 7.1263 2.1582 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4204 6.3662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 0.03 0.00 2 6 0.08 -0.14 0.03 -0.02 0.08 0.15 -0.03 -0.20 -0.09 3 6 0.08 0.14 0.03 -0.02 -0.08 0.15 0.03 -0.20 0.09 4 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 -0.30 0.00 5 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 -0.06 -0.23 -0.09 6 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 0.06 -0.23 0.09 7 1 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 -0.03 0.00 8 8 0.05 0.40 0.03 -0.02 0.03 -0.02 0.18 0.14 0.04 9 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 -0.18 0.14 -0.04 10 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 0.04 -0.08 11 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 -0.18 -0.04 -0.13 12 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 0.04 0.08 13 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 0.18 -0.04 0.13 14 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 -0.06 -0.04 0.03 15 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 0.20 -0.05 -0.10 16 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 0.06 -0.04 -0.03 17 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 -0.20 -0.05 0.10 18 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 0.17 0.05 0.05 19 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 -0.17 0.05 -0.05 20 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 0.06 -0.03 0.09 21 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 0.29 -0.05 0.18 22 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 -0.29 -0.05 -0.18 23 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 -0.06 -0.03 -0.09 16 17 18 A A A Frequencies -- 834.7065 859.3930 865.8227 Red. masses -- 2.1908 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1418 4.1445 9.1983 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 2 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 3 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 4 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 5 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 6 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 7 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 8 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 9 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 10 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 11 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 12 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 13 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 14 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 15 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 16 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 17 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 18 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 19 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 20 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 21 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 22 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 23 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 19 20 21 A A A Frequencies -- 916.2199 959.8031 971.3718 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2339 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 2 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 0.01 4 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 5 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 0.02 -0.02 6 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 0.02 0.02 7 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 8 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 9 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 10 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 -0.11 0.00 0.03 11 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 0.69 0.04 0.00 12 6 -0.01 -0.02 0.01 0.01 0.04 0.15 0.11 0.00 -0.03 13 1 0.08 -0.08 0.05 0.00 0.04 0.17 -0.69 0.04 0.00 14 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 0.02 0.00 0.01 15 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 0.06 0.00 0.04 16 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 -0.02 0.00 -0.01 17 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 -0.06 0.00 -0.04 18 6 0.04 -0.02 0.12 0.01 0.07 0.02 0.02 0.00 0.00 19 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 -0.02 0.00 0.00 20 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 -0.03 -0.02 0.01 21 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 0.06 -0.02 0.05 22 1 0.09 -0.10 0.15 0.00 0.00 -0.06 -0.06 -0.02 -0.05 23 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 0.03 -0.02 -0.01 22 23 24 A A A Frequencies -- 997.5412 999.6184 1003.2429 Red. masses -- 3.1319 4.9523 2.1892 Frc consts -- 1.8362 2.9156 1.2982 IR Inten -- 52.1178 9.9739 3.6463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 2 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 3 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 4 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 5 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 0.13 -0.05 -0.01 6 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 -0.13 -0.05 0.01 7 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 -0.03 0.00 8 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 9 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 0.02 0.04 0.01 10 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.13 11 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 -0.10 0.17 0.26 12 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.13 13 1 0.08 0.05 -0.11 -0.07 0.04 0.00 0.10 0.17 -0.26 14 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 15 1 -0.17 0.05 0.12 0.17 0.00 -0.14 0.32 0.07 0.27 16 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 17 1 0.17 0.05 -0.12 0.17 0.00 -0.14 -0.32 0.07 -0.27 18 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 19 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 20 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 -0.12 -0.14 -0.01 21 1 0.14 -0.01 0.14 -0.01 0.11 0.01 0.22 -0.14 0.17 22 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 -0.22 -0.14 -0.17 23 1 0.25 0.02 0.08 0.07 0.16 0.05 0.12 -0.14 0.01 25 26 27 A A A Frequencies -- 1035.0224 1050.6227 1055.8834 Red. masses -- 3.8594 2.7359 2.4469 Frc consts -- 2.4360 1.7793 1.6073 IR Inten -- 0.7100 7.1390 8.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 2 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 3 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 4 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 5 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 6 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 7 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 8 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 9 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 10 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 11 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 12 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 13 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 14 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 15 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 16 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 17 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 18 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 19 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 20 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 21 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 22 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 23 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 28 29 30 A A A Frequencies -- 1108.6959 1114.8394 1140.4474 Red. masses -- 6.9745 1.7386 2.7904 Frc consts -- 5.0511 1.2732 2.1383 IR Inten -- 18.0135 0.1838 165.7665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 2 6 0.37 0.03 0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 3 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 4 1 0.00 -0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 5 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 6 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 7 1 0.00 -0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 8 8 0.18 -0.08 0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 9 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 10 6 0.03 0.00 -0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 11 1 -0.02 0.07 0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 12 6 -0.03 0.00 0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 13 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 14 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 15 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 16 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 17 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 18 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 19 6 0.01 -0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 20 1 0.00 -0.05 0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 21 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 22 1 0.04 0.04 0.01 0.17 -0.13 0.18 0.07 0.14 0.03 23 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 31 32 33 A A A Frequencies -- 1152.8564 1175.9752 1195.8841 Red. masses -- 1.0374 1.3439 1.7399 Frc consts -- 0.8123 1.0950 1.4660 IR Inten -- 1.5709 14.4132 112.9343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 0.00 -0.06 0.13 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 3 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 4 1 -0.02 0.00 -0.04 0.27 0.00 0.45 0.22 0.00 0.32 5 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 6 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 7 1 0.05 0.00 0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 8 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 9 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 10 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 -0.02 0.00 11 1 0.02 0.49 0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 12 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 0.02 0.00 13 1 0.02 -0.49 0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 14 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 15 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 16 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 17 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 18 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 19 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 20 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 21 1 0.06 -0.09 0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 22 1 0.06 0.09 0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 23 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 34 35 36 A A A Frequencies -- 1212.2292 1223.0175 1262.4155 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6956 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 2 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 4 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 5 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 6 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 7 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 8 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 9 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 10 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 12 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 14 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 15 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 16 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 17 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 18 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 19 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 20 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 21 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 22 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 23 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 37 38 39 A A A Frequencies -- 1271.8328 1284.1741 1326.5227 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 3 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 4 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 5 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 6 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 7 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 9 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 10 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 11 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 12 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 13 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 14 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 15 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 16 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 17 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 18 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 19 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 20 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 21 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 22 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 23 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 40 41 42 A A A Frequencies -- 1344.2446 1357.9276 1359.2485 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 3 6 -0.01 -0.03 -0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 4 1 0.00 -0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 5 1 -0.10 0.16 -0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 6 1 0.10 0.16 0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 7 1 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 8 8 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 9 8 0.01 0.01 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 10 6 0.00 0.04 0.04 0.00 0.00 0.01 0.00 -0.03 0.02 11 1 -0.01 -0.26 -0.17 0.00 0.00 0.01 0.00 0.09 0.10 12 6 0.00 0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 13 1 0.01 -0.26 0.17 0.00 0.00 0.01 0.00 0.09 -0.10 14 6 -0.01 0.01 -0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 15 1 0.09 0.00 0.26 0.22 0.01 0.13 0.19 0.03 -0.42 16 6 0.01 0.01 0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 17 1 -0.09 0.00 -0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 18 6 0.06 -0.07 0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 19 6 -0.06 -0.07 -0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 20 1 -0.20 0.27 -0.09 0.15 -0.16 0.07 0.01 0.00 0.00 21 1 -0.20 0.31 -0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 22 1 0.20 0.31 0.11 0.19 0.20 0.12 0.20 0.33 0.11 23 1 0.20 0.27 0.09 0.15 0.16 0.07 -0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1369.1222 1377.1701 1416.8260 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1175 1.6946 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 3 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 4 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 5 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 6 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 7 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 8 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 9 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 10 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 11 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 12 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 13 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 14 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 15 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 16 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 17 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 18 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 19 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 20 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 21 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 22 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 23 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 46 47 48 A A A Frequencies -- 1429.9325 1457.1110 1517.7670 Red. masses -- 1.6319 1.2829 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5458 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 2 6 0.04 0.04 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 3 6 -0.04 0.04 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 4 1 0.00 -0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 5 1 -0.35 -0.18 0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 6 1 0.35 -0.18 -0.10 0.21 0.08 0.01 -0.04 0.01 0.01 7 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 8 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 9 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 10 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.01 -0.39 -0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 12 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.01 -0.39 0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 14 6 0.01 -0.04 0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 15 1 0.00 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 16 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 17 1 0.00 -0.04 0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 18 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 19 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 20 1 0.08 -0.19 0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 21 1 0.01 -0.07 -0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 22 1 -0.01 -0.07 0.04 0.02 0.00 0.03 0.13 -0.24 0.41 23 1 -0.08 -0.19 -0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 49 50 51 A A A Frequencies -- 1536.8570 1580.6860 1693.7286 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6230 IR Inten -- 3.5014 4.5879 1.2298 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 4 1 0.00 0.00 0.01 0.16 0.00 0.69 -0.01 0.00 -0.05 5 1 0.03 0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.01 6 1 0.03 -0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.01 7 1 0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 12 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 0.05 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 15 1 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 17 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 18 6 0.04 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 19 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 20 1 -0.42 -0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 21 1 -0.12 -0.24 -0.41 0.00 0.00 0.00 0.03 0.00 0.06 22 1 -0.12 0.24 -0.41 0.00 0.00 0.00 0.03 0.00 0.06 23 1 -0.42 0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 3017.0855 3042.4314 3046.0048 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7854 1.1446 32.8111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 3 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 4 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.04 0.04 0.18 0.44 0.03 0.19 0.47 6 1 0.00 -0.01 0.04 -0.04 0.18 -0.44 -0.03 0.19 -0.47 7 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 18 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 19 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 20 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 21 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 22 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 23 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 55 56 57 A A A Frequencies -- 3055.9070 3061.7903 3075.8317 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1611 IR Inten -- 6.0172 102.5471 88.4868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.08 0.00 0.05 2 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 0.01 3 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 0.01 4 1 -0.06 0.00 0.02 0.16 0.00 -0.04 0.89 0.00 -0.25 5 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 -0.01 -0.05 -0.12 6 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 -0.01 0.05 -0.12 7 1 0.00 0.00 0.05 0.01 0.00 -0.10 0.02 0.00 -0.31 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 18 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 19 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 20 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 -0.01 -0.02 21 1 0.18 0.07 -0.12 0.15 0.06 -0.10 -0.02 -0.01 0.01 22 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 -0.02 0.01 0.01 23 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 0.01 -0.02 58 59 60 A A A Frequencies -- 3093.4931 3098.4093 3100.0046 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4460 68.4000 10.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 5 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.04 -0.10 6 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 0.04 -0.10 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.03 14 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 15 1 0.00 -0.30 -0.01 0.01 0.63 0.02 0.01 0.68 0.02 16 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 17 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 0.01 -0.68 0.02 18 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 19 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 0.01 20 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 -0.01 -0.04 -0.12 21 1 0.47 0.21 -0.30 0.24 0.10 -0.15 0.03 0.01 -0.02 22 1 -0.47 0.21 0.30 -0.24 0.10 0.15 0.03 -0.01 -0.02 23 1 0.02 -0.08 0.22 0.00 -0.02 0.05 -0.01 0.04 -0.12 61 62 63 A A A Frequencies -- 3113.2508 3185.5510 3207.6973 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5160 7.6406 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.03 -0.05 0.00 0.04 -0.05 11 1 0.00 -0.01 0.01 0.04 -0.39 0.58 0.04 -0.40 0.58 12 6 0.00 0.00 0.00 0.00 0.03 0.05 0.00 -0.04 -0.05 13 1 0.00 0.01 0.01 -0.04 -0.39 -0.58 0.04 0.40 0.58 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 18 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.378471552.737231703.80717 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50110 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.78 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.93 1139.05 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.59 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.16 1604.00 1640.85 1658.70 1691.96 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.52 4396.76 4405.23 4425.43 4450.84 4457.91 4460.21 4479.27 4583.29 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150369D-76 -76.822840 -176.891127 Total V=0 0.147908D+16 15.169992 34.930197 Vib (Bot) 0.372525D-90 -90.428844 -208.220109 Vib (Bot) 1 0.251040D+01 0.399743 0.920441 Vib (Bot) 2 0.111673D+01 0.047948 0.110405 Vib (Bot) 3 0.891775D+00 -0.049744 -0.114541 Vib (Bot) 4 0.885545D+00 -0.052789 -0.121552 Vib (Bot) 5 0.544556D+00 -0.263958 -0.607785 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362725 -0.835206 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566713 -1.304906 Vib (V=0) 0.366427D+02 1.563988 3.601215 Vib (V=0) 1 0.305971D+01 0.485680 1.118319 Vib (V=0) 2 0.172355D+01 0.236425 0.544389 Vib (V=0) 3 0.152238D+01 0.182523 0.420276 Vib (V=0) 4 0.151695D+01 0.180972 0.416703 Vib (V=0) 5 0.123928D+01 0.093171 0.214534 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005679 0.000000005 -0.000061264 2 6 -0.000054521 0.000080650 -0.000014172 3 6 -0.000054549 -0.000080637 -0.000014253 4 1 0.000015297 -0.000000017 0.000024399 5 1 -0.000007977 0.000006595 0.000004880 6 1 -0.000007975 -0.000006602 0.000004869 7 1 0.000010338 0.000000007 -0.000002607 8 8 0.000044583 -0.000012013 0.000043237 9 8 0.000044604 0.000011994 0.000043208 10 6 0.000000971 0.000042607 0.000020878 11 1 0.000001164 -0.000010619 0.000005268 12 6 0.000000967 -0.000042642 0.000020858 13 1 0.000001167 0.000010624 0.000005280 14 6 0.000002382 0.000023981 -0.000057477 15 1 0.000002298 -0.000014766 0.000005211 16 6 0.000002393 -0.000023927 -0.000057469 17 1 0.000002299 0.000014765 0.000005218 18 6 -0.000011500 -0.000031276 0.000010934 19 6 -0.000011485 0.000031274 0.000010967 20 1 0.000003086 0.000002541 0.000004387 21 1 0.000009528 0.000003084 -0.000003366 22 1 0.000009524 -0.000003083 -0.000003370 23 1 0.000003086 -0.000002546 0.000004384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080650 RMS 0.000026420 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065196 RMS 0.000011342 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014894 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R2 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R3 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R4 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R5 2.93626 -0.00007 0.00000 -0.00039 -0.00039 2.93587 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R8 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R9 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R10 2.69281 0.00006 0.00000 0.00020 0.00020 2.69301 R11 2.92778 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R12 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R13 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R14 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R15 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R16 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R17 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R18 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R19 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R20 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R21 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R22 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R23 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R24 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R25 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 A1 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A2 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A3 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A4 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A5 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A6 1.88556 -0.00001 0.00000 0.00008 0.00008 1.88564 A7 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A8 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A9 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A10 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A11 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A12 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A13 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A14 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A15 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A16 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A17 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A18 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A19 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A20 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A21 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A22 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A23 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A24 2.16504 0.00001 0.00000 0.00009 0.00009 2.16512 A25 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A26 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A27 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A28 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A31 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A32 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A33 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A34 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A35 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A36 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A37 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A38 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A39 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A40 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A41 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A42 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A43 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A44 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A45 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A46 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A47 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A48 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A49 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A50 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 D1 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D2 -1.73777 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D3 0.37484 -0.00001 0.00000 -0.00067 -0.00067 0.37417 D4 -2.43387 -0.00001 0.00000 0.00036 0.00036 -2.43351 D5 1.73777 0.00000 0.00000 0.00062 0.00062 1.73839 D6 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02538 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D9 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D10 2.02538 0.00000 0.00000 0.00005 0.00005 2.02542 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D13 -2.12050 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D14 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.22450 0.00000 0.00000 -0.00040 -0.00040 0.22410 D17 2.30601 -0.00001 0.00000 -0.00038 -0.00038 2.30562 D18 -1.86417 -0.00001 0.00000 -0.00046 -0.00046 -1.86462 D19 -0.94626 0.00000 0.00000 -0.00002 -0.00002 -0.94628 D20 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D21 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D22 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D23 1.03109 0.00000 0.00000 0.00008 0.00008 1.03116 D24 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D25 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D26 -1.06150 0.00000 0.00000 0.00013 0.00013 -1.06137 D27 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D28 -0.22450 0.00000 0.00000 0.00040 0.00040 -0.22410 D29 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D30 1.86416 0.00001 0.00000 0.00046 0.00046 1.86462 D31 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D32 3.10406 0.00000 0.00000 -0.00008 -0.00008 3.10397 D33 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D34 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D35 -1.03109 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D36 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D37 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D38 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D39 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12585 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D42 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D45 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D46 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D47 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D48 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D49 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D50 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D51 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D52 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D53 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D54 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D55 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D56 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D57 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D58 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D59 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D60 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D61 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D62 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D63 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D64 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D65 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D66 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D67 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D68 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D69 3.07827 0.00000 0.00000 0.00000 0.00000 3.07828 D70 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D71 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D72 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D73 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D76 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D77 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D78 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.871744D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0968 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4135 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5538 -DE/DX = -0.0001 ! ! R6 R(2,5) 1.0971 -DE/DX = 0.0 ! ! R7 R(2,9) 1.425 -DE/DX = 0.0001 ! ! R8 R(2,16) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,8) 1.425 -DE/DX = 0.0001 ! ! R11 R(3,14) 1.5493 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0867 -DE/DX = 0.0 ! ! R13 R(10,12) 1.3387 -DE/DX = 0.0 ! ! R14 R(10,16) 1.511 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0867 -DE/DX = 0.0 ! ! R16 R(12,14) 1.511 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0939 -DE/DX = 0.0 ! ! R18 R(14,19) 1.5573 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0939 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5573 -DE/DX = 0.0 ! ! R21 R(18,19) 1.556 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0974 -DE/DX = 0.0 ! ! R23 R(18,21) 1.0941 -DE/DX = 0.0 ! ! R24 R(19,22) 1.0941 -DE/DX = 0.0 ! ! R25 R(19,23) 1.0974 -DE/DX = 0.0 ! ! A1 A(4,1,7) 110.0783 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.8078 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.8078 -DE/DX = 0.0 ! ! A4 A(7,1,8) 110.5274 -DE/DX = 0.0 ! ! A5 A(7,1,9) 110.5274 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0348 -DE/DX = 0.0 ! ! A7 A(3,2,5) 111.9964 -DE/DX = 0.0 ! ! A8 A(3,2,9) 104.9215 -DE/DX = 0.0 ! ! A9 A(3,2,16) 109.5189 -DE/DX = 0.0 ! ! A10 A(5,2,9) 107.2745 -DE/DX = 0.0 ! ! A11 A(5,2,16) 109.3555 -DE/DX = 0.0 ! ! A12 A(9,2,16) 113.7505 -DE/DX = 0.0 ! ! A13 A(2,3,6) 111.9964 -DE/DX = 0.0 ! ! A14 A(2,3,8) 104.9215 -DE/DX = 0.0 ! ! A15 A(2,3,14) 109.5189 -DE/DX = 0.0 ! ! A16 A(6,3,8) 107.2745 -DE/DX = 0.0 ! ! A17 A(6,3,14) 109.3555 -DE/DX = 0.0 ! ! A18 A(8,3,14) 113.7505 -DE/DX = 0.0 ! ! A19 A(1,8,3) 108.7576 -DE/DX = 0.0 ! ! A20 A(1,9,2) 108.7576 -DE/DX = 0.0 ! ! A21 A(11,10,12) 124.0474 -DE/DX = 0.0 ! ! A22 A(11,10,16) 121.5122 -DE/DX = 0.0 ! ! A23 A(12,10,16) 114.4404 -DE/DX = 0.0 ! ! A24 A(10,12,13) 124.0474 -DE/DX = 0.0 ! ! A25 A(10,12,14) 114.4404 -DE/DX = 0.0 ! ! A26 A(13,12,14) 121.5122 -DE/DX = 0.0 ! ! A27 A(3,14,12) 108.8345 -DE/DX = 0.0 ! ! A28 A(3,14,15) 109.7826 -DE/DX = 0.0 ! ! A29 A(3,14,19) 106.0767 -DE/DX = 0.0 ! ! A30 A(12,14,15) 112.5824 -DE/DX = 0.0 ! ! A31 A(12,14,19) 108.2598 -DE/DX = 0.0 ! ! A32 A(15,14,19) 111.0691 -DE/DX = 0.0 ! ! A33 A(2,16,10) 108.8345 -DE/DX = 0.0 ! ! A34 A(2,16,17) 109.7826 -DE/DX = 0.0 ! ! A35 A(2,16,18) 106.0767 -DE/DX = 0.0 ! ! A36 A(10,16,17) 112.5824 -DE/DX = 0.0 ! ! A37 A(10,16,18) 108.2598 -DE/DX = 0.0 ! ! A38 A(17,16,18) 111.0691 -DE/DX = 0.0 ! ! A39 A(16,18,19) 109.3727 -DE/DX = 0.0 ! ! A40 A(16,18,20) 109.5385 -DE/DX = 0.0 ! ! A41 A(16,18,21) 109.2239 -DE/DX = 0.0 ! ! A42 A(19,18,20) 110.8462 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.98 -DE/DX = 0.0 ! ! A44 A(20,18,21) 106.8328 -DE/DX = 0.0 ! ! A45 A(14,19,18) 109.3727 -DE/DX = 0.0 ! ! A46 A(14,19,22) 109.2239 -DE/DX = 0.0 ! ! A47 A(14,19,23) 109.5385 -DE/DX = 0.0 ! ! A48 A(18,19,22) 110.98 -DE/DX = 0.0 ! ! A49 A(18,19,23) 110.8462 -DE/DX = 0.0 ! ! A50 A(22,19,23) 106.8328 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 139.4506 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -99.5667 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 21.4768 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -139.4505 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 99.5667 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -21.4768 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -116.0455 -DE/DX = 0.0 ! ! D9 D(5,2,3,14) 121.496 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 116.0456 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D12 D(9,2,3,14) -122.4584 -DE/DX = 0.0 ! ! D13 D(16,2,3,6) -121.4959 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 122.4586 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 0.0001 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 12.8629 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 132.1245 -DE/DX = 0.0 ! ! D18 D(16,2,9,1) -106.8088 -DE/DX = 0.0 ! ! D19 D(3,2,16,10) -54.2165 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) -177.8495 -DE/DX = 0.0 ! ! D21 D(3,2,16,18) 62.068 -DE/DX = 0.0 ! ! D22 D(5,2,16,10) -177.2901 -DE/DX = 0.0 ! ! D23 D(5,2,16,17) 59.0769 -DE/DX = 0.0 ! ! D24 D(5,2,16,18) -61.0056 -DE/DX = 0.0 ! ! D25 D(9,2,16,10) 62.8135 -DE/DX = 0.0 ! ! D26 D(9,2,16,17) -60.8195 -DE/DX = 0.0 ! ! D27 D(9,2,16,18) 179.098 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) -12.863 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -132.1247 -DE/DX = 0.0 ! ! D30 D(14,3,8,1) 106.8087 -DE/DX = 0.0 ! ! D31 D(2,3,14,12) 54.2165 -DE/DX = 0.0 ! ! D32 D(2,3,14,15) 177.8494 -DE/DX = 0.0 ! ! D33 D(2,3,14,19) -62.068 -DE/DX = 0.0 ! ! D34 D(6,3,14,12) 177.2901 -DE/DX = 0.0 ! ! D35 D(6,3,14,15) -59.077 -DE/DX = 0.0 ! ! D36 D(6,3,14,19) 61.0055 -DE/DX = 0.0 ! ! D37 D(8,3,14,12) -62.8136 -DE/DX = 0.0 ! ! D38 D(8,3,14,15) 60.8194 -DE/DX = 0.0 ! ! D39 D(8,3,14,19) -179.0981 -DE/DX = 0.0 ! ! D40 D(11,10,12,13) 0.0 -DE/DX = 0.0 ! ! D41 D(11,10,12,14) 179.9499 -DE/DX = 0.0 ! ! D42 D(16,10,12,13) -179.9499 -DE/DX = 0.0 ! ! D43 D(16,10,12,14) 0.0 -DE/DX = 0.0 ! ! D44 D(11,10,16,2) -122.8248 -DE/DX = 0.0 ! ! D45 D(11,10,16,17) -0.8762 -DE/DX = 0.0 ! ! D46 D(11,10,16,18) 122.2997 -DE/DX = 0.0 ! ! D47 D(12,10,16,2) 57.1265 -DE/DX = 0.0 ! ! D48 D(12,10,16,17) 179.0751 -DE/DX = 0.0 ! ! D49 D(12,10,16,18) -57.749 -DE/DX = 0.0 ! ! D50 D(10,12,14,3) -57.1265 -DE/DX = 0.0 ! ! D51 D(10,12,14,15) -179.0751 -DE/DX = 0.0 ! ! D52 D(10,12,14,19) 57.749 -DE/DX = 0.0 ! ! D53 D(13,12,14,3) 122.8248 -DE/DX = 0.0 ! ! D54 D(13,12,14,15) 0.8762 -DE/DX = 0.0 ! ! D55 D(13,12,14,19) -122.2997 -DE/DX = 0.0 ! ! D56 D(3,14,19,18) 61.9709 -DE/DX = 0.0 ! ! D57 D(3,14,19,22) -176.3908 -DE/DX = 0.0 ! ! D58 D(3,14,19,23) -59.7006 -DE/DX = 0.0 ! ! D59 D(12,14,19,18) -54.7007 -DE/DX = 0.0 ! ! D60 D(12,14,19,22) 66.9376 -DE/DX = 0.0 ! ! D61 D(12,14,19,23) -176.3722 -DE/DX = 0.0 ! ! D62 D(15,14,19,18) -178.7879 -DE/DX = 0.0 ! ! D63 D(15,14,19,22) -57.1495 -DE/DX = 0.0 ! ! D64 D(15,14,19,23) 59.5407 -DE/DX = 0.0 ! ! D65 D(2,16,18,19) -61.9709 -DE/DX = 0.0 ! ! D66 D(2,16,18,20) 59.7006 -DE/DX = 0.0 ! ! D67 D(2,16,18,21) 176.3908 -DE/DX = 0.0 ! ! D68 D(10,16,18,19) 54.7007 -DE/DX = 0.0 ! ! D69 D(10,16,18,20) 176.3722 -DE/DX = 0.0 ! ! D70 D(10,16,18,21) -66.9376 -DE/DX = 0.0 ! ! D71 D(17,16,18,19) 178.7878 -DE/DX = 0.0 ! ! D72 D(17,16,18,20) -59.5407 -DE/DX = 0.0 ! ! D73 D(17,16,18,21) 57.1495 -DE/DX = 0.0 ! ! D74 D(16,18,19,14) 0.0 -DE/DX = 0.0 ! ! D75 D(16,18,19,22) -120.5731 -DE/DX = 0.0 ! ! D76 D(16,18,19,23) 120.8797 -DE/DX = 0.0 ! ! D77 D(20,18,19,14) -120.8796 -DE/DX = 0.0 ! ! D78 D(20,18,19,22) 118.5473 -DE/DX = 0.0 ! ! D79 D(20,18,19,23) 0.0 -DE/DX = 0.0 ! ! D80 D(21,18,19,14) 120.5731 -DE/DX = 0.0 ! ! D81 D(21,18,19,22) 0.0 -DE/DX = 0.0 ! ! D82 D(21,18,19,23) -118.5472 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C9H12O2|KSG115|13- Dec-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,2.3015478927,-0.0004774717,0.28 57088611|C,0.3974741762,-0.7766791547,-0.7612183472|C,0.3977256202,0.7 771228083,-0.76063719|H,3.3620182816,-0.0005448613,0.0059191454|H,0.30 64599774,-1.1871853395,-1.7744969003|H,0.3068431647,1.1884163746,-1.77 36082063|H,2.1999944358,-0.0008697923,1.3807541366|O,1.6839743746,1.14 36551861,-0.2689453023|O,1.6836034546,-1.1439956177,-0.2697989717|C,-0 .6755505872,-0.6698182184,1.4820648228|H,-0.6101277071,-1.2785568695,2 .3798208964|C,-0.6753334369,0.6689298436,1.4825660852|H,-0.609713226,1 .2769747512,2.3807777769|C,-0.7741384692,1.2946399139,0.110736954|H,-0 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Job cpu time: 0 days 0 hours 10 minutes 2.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 12:37:06 2017.