Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9544. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.32819 -0.00007 0.37093 C 0.47118 0.76497 -0.87255 C 0.47113 -0.76459 -0.87293 H 3.36965 -0.0001 0.01969 H 2.1968 -0.00018 1.46172 H 0.46074 1.31876 -1.81488 H 0.46099 -1.31791 -1.81554 O 1.673 -1.1609 -0.18553 O 1.67317 1.16098 -0.18527 C -0.7257 -0.77151 1.45746 C -0.72558 0.77015 1.45818 C -0.945 1.31567 0.04535 C -2.05662 0.67307 -0.704 C -2.05677 -0.67204 -0.70463 C -0.94529 -1.31564 0.04414 H 0.25507 -1.15415 1.81044 H -1.47547 1.15672 2.169 H -0.94075 2.41341 0.01588 H -2.72373 1.28345 -1.29816 H -2.72404 -1.28171 -1.29934 H -0.94145 -2.41337 0.01367 H 0.25519 1.15232 1.81162 H -1.47556 -1.15864 2.168 Add virtual bond connecting atoms C12 and C2 Dist= 3.35D+00. Add virtual bond connecting atoms C15 and C3 Dist= 3.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0991 estimate D2E/DX2 ! ! R2 R(1,5) 1.0987 estimate D2E/DX2 ! ! R3 R(1,8) 1.4445 estimate D2E/DX2 ! ! R4 R(1,9) 1.4445 estimate D2E/DX2 ! ! R5 R(2,3) 1.5296 estimate D2E/DX2 ! ! R6 R(2,6) 1.0931 estimate D2E/DX2 ! ! R7 R(2,9) 1.4401 estimate D2E/DX2 ! ! R8 R(2,12) 1.7752 estimate D2E/DX2 ! ! R9 R(3,7) 1.0931 estimate D2E/DX2 ! ! R10 R(3,8) 1.4402 estimate D2E/DX2 ! ! R11 R(3,15) 1.7751 estimate D2E/DX2 ! ! R12 R(10,11) 1.5417 estimate D2E/DX2 ! ! R13 R(10,15) 1.5303 estimate D2E/DX2 ! ! R14 R(10,16) 1.1104 estimate D2E/DX2 ! ! R15 R(10,23) 1.1032 estimate D2E/DX2 ! ! R16 R(11,12) 1.5303 estimate D2E/DX2 ! ! R17 R(11,17) 1.1032 estimate D2E/DX2 ! ! R18 R(11,22) 1.1104 estimate D2E/DX2 ! ! R19 R(12,13) 1.4867 estimate D2E/DX2 ! ! R20 R(12,18) 1.0981 estimate D2E/DX2 ! ! R21 R(13,14) 1.3451 estimate D2E/DX2 ! ! R22 R(13,19) 1.082 estimate D2E/DX2 ! ! R23 R(14,15) 1.4867 estimate D2E/DX2 ! ! R24 R(14,20) 1.082 estimate D2E/DX2 ! ! R25 R(15,21) 1.0982 estimate D2E/DX2 ! ! A1 A(4,1,5) 115.5053 estimate D2E/DX2 ! ! A2 A(4,1,8) 107.8586 estimate D2E/DX2 ! ! A3 A(4,1,9) 107.858 estimate D2E/DX2 ! ! A4 A(5,1,8) 109.1564 estimate D2E/DX2 ! ! A5 A(5,1,9) 109.1567 estimate D2E/DX2 ! ! A6 A(8,1,9) 106.974 estimate D2E/DX2 ! ! A7 A(3,2,6) 120.4262 estimate D2E/DX2 ! ! A8 A(3,2,9) 105.9699 estimate D2E/DX2 ! ! A9 A(3,2,12) 108.0781 estimate D2E/DX2 ! ! A10 A(6,2,9) 106.265 estimate D2E/DX2 ! ! A11 A(6,2,12) 106.3185 estimate D2E/DX2 ! ! A12 A(9,2,12) 109.4981 estimate D2E/DX2 ! ! A13 A(2,3,7) 120.4258 estimate D2E/DX2 ! ! A14 A(2,3,8) 105.9641 estimate D2E/DX2 ! ! A15 A(2,3,15) 108.0798 estimate D2E/DX2 ! ! A16 A(7,3,8) 106.2628 estimate D2E/DX2 ! ! A17 A(7,3,15) 106.3187 estimate D2E/DX2 ! ! A18 A(8,3,15) 109.5055 estimate D2E/DX2 ! ! A19 A(1,8,3) 109.9539 estimate D2E/DX2 ! ! A20 A(1,9,2) 109.9514 estimate D2E/DX2 ! ! A21 A(11,10,15) 110.8555 estimate D2E/DX2 ! ! A22 A(11,10,16) 110.1447 estimate D2E/DX2 ! ! A23 A(11,10,23) 110.5284 estimate D2E/DX2 ! ! A24 A(15,10,16) 107.3263 estimate D2E/DX2 ! ! A25 A(15,10,23) 111.8719 estimate D2E/DX2 ! ! A26 A(16,10,23) 105.9447 estimate D2E/DX2 ! ! A27 A(10,11,12) 110.8571 estimate D2E/DX2 ! ! A28 A(10,11,17) 110.5269 estimate D2E/DX2 ! ! A29 A(10,11,22) 110.1449 estimate D2E/DX2 ! ! A30 A(12,11,17) 111.8695 estimate D2E/DX2 ! ! A31 A(12,11,22) 107.328 estimate D2E/DX2 ! ! A32 A(17,11,22) 105.9452 estimate D2E/DX2 ! ! A33 A(2,12,11) 104.6197 estimate D2E/DX2 ! ! A34 A(2,12,13) 101.6417 estimate D2E/DX2 ! ! A35 A(2,12,18) 107.0462 estimate D2E/DX2 ! ! A36 A(11,12,13) 114.7388 estimate D2E/DX2 ! ! A37 A(11,12,18) 112.3686 estimate D2E/DX2 ! ! A38 A(13,12,18) 114.9263 estimate D2E/DX2 ! ! A39 A(12,13,14) 115.6302 estimate D2E/DX2 ! ! A40 A(12,13,19) 119.6028 estimate D2E/DX2 ! ! A41 A(14,13,19) 124.3207 estimate D2E/DX2 ! ! A42 A(13,14,15) 115.6322 estimate D2E/DX2 ! ! A43 A(13,14,20) 124.3199 estimate D2E/DX2 ! ! A44 A(15,14,20) 119.6018 estimate D2E/DX2 ! ! A45 A(3,15,10) 104.611 estimate D2E/DX2 ! ! A46 A(3,15,14) 101.6523 estimate D2E/DX2 ! ! A47 A(3,15,21) 107.0492 estimate D2E/DX2 ! ! A48 A(10,15,14) 114.74 estimate D2E/DX2 ! ! A49 A(10,15,21) 112.3682 estimate D2E/DX2 ! ! A50 A(14,15,21) 114.9218 estimate D2E/DX2 ! ! D1 D(4,1,8,3) -126.6132 estimate D2E/DX2 ! ! D2 D(5,1,8,3) 107.1704 estimate D2E/DX2 ! ! D3 D(9,1,8,3) -10.815 estimate D2E/DX2 ! ! D4 D(4,1,9,2) 126.6222 estimate D2E/DX2 ! ! D5 D(5,1,9,2) -107.1615 estimate D2E/DX2 ! ! D6 D(8,1,9,2) 10.8236 estimate D2E/DX2 ! ! D7 D(6,2,3,7) 0.0213 estimate D2E/DX2 ! ! D8 D(6,2,3,8) 120.4061 estimate D2E/DX2 ! ! D9 D(6,2,3,15) -122.2895 estimate D2E/DX2 ! ! D10 D(9,2,3,7) -120.3716 estimate D2E/DX2 ! ! D11 D(9,2,3,8) 0.0132 estimate D2E/DX2 ! ! D12 D(9,2,3,15) 117.3177 estimate D2E/DX2 ! ! D13 D(12,2,3,7) 122.3304 estimate D2E/DX2 ! ! D14 D(12,2,3,8) -117.2848 estimate D2E/DX2 ! ! D15 D(12,2,3,15) 0.0197 estimate D2E/DX2 ! ! D16 D(3,2,9,1) -6.6821 estimate D2E/DX2 ! ! D17 D(6,2,9,1) -135.8957 estimate D2E/DX2 ! ! D18 D(12,2,9,1) 109.6604 estimate D2E/DX2 ! ! D19 D(3,2,12,11) 61.8078 estimate D2E/DX2 ! ! D20 D(3,2,12,13) -57.8825 estimate D2E/DX2 ! ! D21 D(3,2,12,18) -178.7629 estimate D2E/DX2 ! ! D22 D(6,2,12,11) -167.6011 estimate D2E/DX2 ! ! D23 D(6,2,12,13) 72.7086 estimate D2E/DX2 ! ! D24 D(6,2,12,18) -48.1718 estimate D2E/DX2 ! ! D25 D(9,2,12,11) -53.1916 estimate D2E/DX2 ! ! D26 D(9,2,12,13) -172.8818 estimate D2E/DX2 ! ! D27 D(9,2,12,18) 66.2377 estimate D2E/DX2 ! ! D28 D(2,3,8,1) 6.6603 estimate D2E/DX2 ! ! D29 D(7,3,8,1) 135.8686 estimate D2E/DX2 ! ! D30 D(15,3,8,1) -109.6847 estimate D2E/DX2 ! ! D31 D(2,3,15,10) -61.8424 estimate D2E/DX2 ! ! D32 D(2,3,15,14) 57.8501 estimate D2E/DX2 ! ! D33 D(2,3,15,21) 178.7317 estimate D2E/DX2 ! ! D34 D(7,3,15,10) 167.5656 estimate D2E/DX2 ! ! D35 D(7,3,15,14) -72.7418 estimate D2E/DX2 ! ! D36 D(7,3,15,21) 48.1398 estimate D2E/DX2 ! ! D37 D(8,3,15,10) 53.1549 estimate D2E/DX2 ! ! D38 D(8,3,15,14) 172.8475 estimate D2E/DX2 ! ! D39 D(8,3,15,21) -66.2709 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0038 estimate D2E/DX2 ! ! D41 D(15,10,11,17) 124.6276 estimate D2E/DX2 ! ! D42 D(15,10,11,22) -118.641 estimate D2E/DX2 ! ! D43 D(16,10,11,12) 118.6302 estimate D2E/DX2 ! ! D44 D(16,10,11,17) -116.7384 estimate D2E/DX2 ! ! D45 D(16,10,11,22) -0.007 estimate D2E/DX2 ! ! D46 D(23,10,11,12) -124.6382 estimate D2E/DX2 ! ! D47 D(23,10,11,17) -0.0068 estimate D2E/DX2 ! ! D48 D(23,10,11,22) 116.7246 estimate D2E/DX2 ! ! D49 D(11,10,15,3) 63.7415 estimate D2E/DX2 ! ! D50 D(11,10,15,14) -46.742 estimate D2E/DX2 ! ! D51 D(11,10,15,21) 179.5217 estimate D2E/DX2 ! ! D52 D(16,10,15,3) -56.5838 estimate D2E/DX2 ! ! D53 D(16,10,15,14) -167.0672 estimate D2E/DX2 ! ! D54 D(16,10,15,21) 59.1965 estimate D2E/DX2 ! ! D55 D(23,10,15,3) -172.3894 estimate D2E/DX2 ! ! D56 D(23,10,15,14) 77.1271 estimate D2E/DX2 ! ! D57 D(23,10,15,21) -56.6092 estimate D2E/DX2 ! ! D58 D(10,11,12,2) -63.7263 estimate D2E/DX2 ! ! D59 D(10,11,12,13) 46.7492 estimate D2E/DX2 ! ! D60 D(10,11,12,18) -179.5084 estimate D2E/DX2 ! ! D61 D(17,11,12,2) 172.4071 estimate D2E/DX2 ! ! D62 D(17,11,12,13) -77.1174 estimate D2E/DX2 ! ! D63 D(17,11,12,18) 56.625 estimate D2E/DX2 ! ! D64 D(22,11,12,2) 56.6012 estimate D2E/DX2 ! ! D65 D(22,11,12,13) 167.0767 estimate D2E/DX2 ! ! D66 D(22,11,12,18) -59.1809 estimate D2E/DX2 ! ! D67 D(2,12,13,14) 63.2361 estimate D2E/DX2 ! ! D68 D(2,12,13,19) -109.428 estimate D2E/DX2 ! ! D69 D(11,12,13,14) -49.0157 estimate D2E/DX2 ! ! D70 D(11,12,13,19) 138.3202 estimate D2E/DX2 ! ! D71 D(18,12,13,14) 178.437 estimate D2E/DX2 ! ! D72 D(18,12,13,19) 5.7729 estimate D2E/DX2 ! ! D73 D(12,13,14,15) 0.0004 estimate D2E/DX2 ! ! D74 D(12,13,14,20) -172.2766 estimate D2E/DX2 ! ! D75 D(19,13,14,15) 172.2752 estimate D2E/DX2 ! ! D76 D(19,13,14,20) -0.0018 estimate D2E/DX2 ! ! D77 D(13,14,15,3) -63.2342 estimate D2E/DX2 ! ! D78 D(13,14,15,10) 49.0139 estimate D2E/DX2 ! ! D79 D(13,14,15,21) -178.4431 estimate D2E/DX2 ! ! D80 D(20,14,15,3) 109.432 estimate D2E/DX2 ! ! D81 D(20,14,15,10) -138.32 estimate D2E/DX2 ! ! D82 D(20,14,15,21) -5.7769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328190 -0.000067 0.370934 2 6 0 0.471183 0.764971 -0.872549 3 6 0 0.471125 -0.764591 -0.872925 4 1 0 3.369646 -0.000100 0.019693 5 1 0 2.196805 -0.000179 1.461721 6 1 0 0.460744 1.318758 -1.814880 7 1 0 0.460994 -1.317911 -1.815540 8 8 0 1.672997 -1.160902 -0.185525 9 8 0 1.673172 1.160980 -0.185272 10 6 0 -0.725695 -0.771511 1.457461 11 6 0 -0.725577 0.770154 1.458175 12 6 0 -0.944996 1.315670 0.045347 13 6 0 -2.056622 0.673067 -0.704003 14 6 0 -2.056771 -0.672039 -0.704626 15 6 0 -0.945292 -1.315641 0.044136 16 1 0 0.255070 -1.154150 1.810437 17 1 0 -1.475473 1.156715 2.168995 18 1 0 -0.940749 2.413411 0.015881 19 1 0 -2.723733 1.283449 -1.298163 20 1 0 -2.724041 -1.281711 -1.299335 21 1 0 -0.941452 -2.413365 0.013668 22 1 0 0.255194 1.152316 1.811621 23 1 0 -1.475556 -1.158641 2.168002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.362204 0.000000 3 C 2.362281 1.529562 0.000000 4 H 1.099091 3.127702 3.127721 0.000000 5 H 1.098671 3.002006 3.002144 1.858763 0.000000 6 H 3.162979 1.093058 2.286423 3.683308 3.935685 7 H 3.162879 2.286424 1.093064 3.683064 3.935721 8 O 1.444459 2.371781 1.440166 2.065961 2.082084 9 O 1.444453 1.440122 2.371836 2.065948 2.082083 10 C 3.331948 3.036814 2.619757 4.408409 3.022578 11 C 3.331790 2.620026 3.036703 4.408330 3.022208 12 C 3.542727 1.775209 2.678826 4.510881 3.688968 13 C 4.564556 2.535084 2.912885 5.515548 4.820297 14 C 4.564675 2.912687 2.535182 5.515627 4.820515 15 C 3.543052 2.678742 1.775076 4.511090 3.689548 16 H 2.775230 3.305774 2.720086 3.773484 2.285517 17 H 4.363373 3.632344 4.090714 5.425210 3.914622 18 H 4.078836 2.345254 3.589298 4.940097 4.214275 19 H 5.473137 3.264576 3.818693 6.365022 5.785875 20 H 5.473340 3.818443 3.264709 6.365170 5.786232 21 H 4.079486 3.589253 2.345182 4.940592 4.215327 22 H 2.775046 2.720562 3.305744 3.773444 2.284847 23 H 4.363511 4.090847 3.632090 5.425259 3.914984 6 7 8 9 10 6 H 0.000000 7 H 2.636669 0.000000 8 O 3.205163 2.037290 0.000000 9 O 2.037277 3.205004 2.321882 0.000000 10 C 4.060182 3.524105 2.933386 3.491082 0.000000 11 C 3.524374 4.060194 3.490542 2.933881 1.541665 12 C 2.331643 3.517877 3.611177 2.632854 2.529522 13 C 2.826322 3.396748 4.188355 3.797171 2.920633 14 C 3.396148 2.826733 3.797318 4.188336 2.540921 15 C 3.517518 2.331532 2.632893 3.611459 1.530290 16 H 4.393233 3.635510 2.448352 3.369524 1.110362 17 H 4.432432 5.074465 4.563768 3.931483 2.187808 18 H 2.552280 4.386542 4.432600 2.905448 3.502589 19 H 3.226319 4.144543 5.152092 4.537213 3.975988 20 H 4.143800 3.226798 4.537523 5.152025 3.442908 21 H 4.386170 2.552034 2.905802 4.433033 2.196992 22 H 3.636133 4.393253 3.368937 2.449146 2.188306 23 H 5.074457 4.432178 3.930964 4.564321 1.103191 11 12 13 14 15 11 C 0.000000 12 C 1.530299 0.000000 13 C 2.540890 1.486666 0.000000 14 C 2.920566 2.397809 1.345106 0.000000 15 C 2.529490 2.631311 2.397859 1.486692 0.000000 16 H 2.188311 3.264309 3.873635 3.450012 2.141674 17 H 1.103195 2.194665 2.970819 3.455423 3.302826 18 H 2.196999 1.098145 2.189110 3.359261 3.729162 19 H 3.442891 2.229341 1.081956 2.149665 3.423432 20 H 3.975911 3.423384 2.149657 1.081956 2.229353 21 H 3.502570 3.729171 3.359273 2.189086 1.098153 22 H 1.110353 2.141697 3.450005 3.873623 3.264350 23 H 2.187824 3.302934 3.455605 2.970957 2.194684 16 17 18 19 20 16 H 0.000000 17 H 2.909199 0.000000 18 H 4.168682 2.549728 0.000000 19 H 4.947580 3.687194 2.486475 0.000000 20 H 4.308370 4.419746 4.308579 2.565160 0.000000 21 H 2.499133 4.204294 4.826777 4.308580 2.486411 22 H 2.306466 1.767185 2.499064 4.308359 4.947563 23 H 1.767184 2.315356 4.204426 4.419960 3.687314 21 22 23 21 H 0.000000 22 H 4.168774 0.000000 23 H 2.549658 2.909128 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 2.355449 -0.000037 0.296884 2 6 0 0.470145 0.765002 -0.903263 3 6 0 0.470096 -0.764560 -0.903666 4 1 0 3.388495 -0.000051 -0.078371 5 1 0 2.249350 -0.000171 1.390420 6 1 0 0.437889 1.318806 -1.845089 7 1 0 0.438154 -1.317863 -1.845805 8 8 0 1.687563 -1.160869 -0.244280 9 8 0 1.687718 1.161013 -0.243988 10 6 0 -0.672457 -0.771538 1.453800 11 6 0 -0.672340 0.770127 1.454540 12 6 0 -0.924412 1.315667 0.047181 13 6 0 -2.053080 0.673065 -0.676247 14 6 0 -2.053227 -0.672041 -0.676892 15 6 0 -0.924706 -1.315644 0.045927 16 1 0 0.316221 -1.154171 1.783971 17 1 0 -1.405584 1.156666 2.182537 18 1 0 -0.920861 2.413409 0.017645 19 1 0 -2.733773 1.283450 -1.254794 20 1 0 -2.734079 -1.281710 -1.256007 21 1 0 -0.921559 -2.413367 0.015358 22 1 0 0.316346 1.152295 1.785195 23 1 0 -1.405664 -1.158690 2.181502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9437122 1.1336810 1.0500626 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5641628736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791991190480E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9979 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.14926 -1.09043 -1.04552 -0.96718 -0.95034 Alpha occ. eigenvalues -- -0.93987 -0.85369 -0.80067 -0.77084 -0.76929 Alpha occ. eigenvalues -- -0.65840 -0.64378 -0.61732 -0.61685 -0.56789 Alpha occ. eigenvalues -- -0.56208 -0.56116 -0.51238 -0.50714 -0.50318 Alpha occ. eigenvalues -- -0.49458 -0.48699 -0.47076 -0.46315 -0.43708 Alpha occ. eigenvalues -- -0.42001 -0.41404 -0.38599 -0.36075 -0.34125 Alpha virt. eigenvalues -- 0.02338 0.05889 0.07515 0.08088 0.10752 Alpha virt. eigenvalues -- 0.11743 0.13188 0.14275 0.14724 0.15812 Alpha virt. eigenvalues -- 0.16139 0.16759 0.17829 0.18318 0.19125 Alpha virt. eigenvalues -- 0.19755 0.20347 0.20547 0.20706 0.21192 Alpha virt. eigenvalues -- 0.22395 0.22399 0.22618 0.22963 0.23621 Alpha virt. eigenvalues -- 0.23707 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.771724 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.920419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920396 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.870396 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.883828 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860945 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860958 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.478902 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.478866 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.265815 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.265799 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.086330 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.178891 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.178907 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.086323 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.855614 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.864725 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870521 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.854872 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.854872 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.870526 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.855643 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.864729 Mulliken charges: 1 1 C 0.228276 2 C 0.079581 3 C 0.079604 4 H 0.129604 5 H 0.116172 6 H 0.139055 7 H 0.139042 8 O -0.478902 9 O -0.478866 10 C -0.265815 11 C -0.265799 12 C -0.086330 13 C -0.178891 14 C -0.178907 15 C -0.086323 16 H 0.144386 17 H 0.135275 18 H 0.129479 19 H 0.145128 20 H 0.145128 21 H 0.129474 22 H 0.144357 23 H 0.135271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.474053 2 C 0.218635 3 C 0.218646 8 O -0.478902 9 O -0.478866 10 C 0.013843 11 C 0.013833 12 C 0.043148 13 C -0.033763 14 C -0.033779 15 C 0.043152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9343 Y= 0.0000 Z= 0.0758 Tot= 0.9374 N-N= 3.855641628736D+02 E-N=-6.950277090338D+02 KE=-3.753526820431D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006203630 -0.000001973 -0.002915061 2 6 -0.039430389 0.012226187 0.032805459 3 6 -0.039421338 -0.012224687 0.032767861 4 1 -0.000545501 -0.000000394 -0.000424060 5 1 -0.000140214 -0.000000649 -0.000171904 6 1 0.000762427 -0.002770278 -0.000071778 7 1 0.000763319 0.002772993 -0.000072370 8 8 -0.005066321 0.001829922 -0.002743945 9 8 -0.005058237 -0.001836173 -0.002741437 10 6 0.000527005 0.000206432 -0.001636231 11 6 0.000532644 -0.000200820 -0.001646336 12 6 0.048579809 -0.013044954 -0.026139639 13 6 0.001044533 -0.002005609 -0.002939355 14 6 0.001053573 0.002001784 -0.002936788 15 6 0.048580676 0.013049056 -0.026111819 16 1 -0.000707131 0.000074234 0.001862687 17 1 -0.001507618 0.000562070 -0.002324020 18 1 0.001280947 -0.000683854 -0.000713905 19 1 -0.002056222 0.000975127 0.003665239 20 1 -0.002054947 -0.000979048 0.003664110 21 1 0.001282149 0.000684419 -0.000712616 22 1 -0.000706409 -0.000075726 0.001860278 23 1 -0.001509126 -0.000558061 -0.002324369 ------------------------------------------------------------------- Cartesian Forces: Max 0.048580676 RMS 0.013308089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055266936 RMS 0.006545774 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 --- 0.00415 0.00653 0.01153 0.01461 0.01832 Eigenvalues --- 0.01926 0.02046 0.03072 0.03130 0.03581 Eigenvalues --- 0.03871 0.04002 0.04083 0.04937 0.04962 Eigenvalues --- 0.05274 0.05700 0.05700 0.06614 0.06812 Eigenvalues --- 0.07495 0.07684 0.07981 0.08067 0.08115 Eigenvalues --- 0.08624 0.09322 0.10089 0.10306 0.10654 Eigenvalues --- 0.11470 0.11853 0.12215 0.14801 0.14869 Eigenvalues --- 0.15840 0.15875 0.16826 0.19441 0.21008 Eigenvalues --- 0.25170 0.26094 0.27097 0.29225 0.30376 Eigenvalues --- 0.32562 0.32563 0.32837 0.33331 0.33332 Eigenvalues --- 0.33783 0.33829 0.33887 0.33888 0.34461 Eigenvalues --- 0.34462 0.35759 0.35759 0.35858 0.36444 Eigenvalues --- 0.39070 0.39512 0.50684 RFO step: Lambda=-3.72485721D-02 EMin= 4.15164710D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.03672069 RMS(Int)= 0.00105572 Iteration 2 RMS(Cart)= 0.00162377 RMS(Int)= 0.00020075 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00020075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07698 -0.00038 0.00000 -0.00070 -0.00070 2.07628 R2 2.07619 -0.00015 0.00000 -0.00028 -0.00028 2.07591 R3 2.72963 -0.00376 0.00000 -0.00596 -0.00593 2.72370 R4 2.72962 -0.00376 0.00000 -0.00595 -0.00592 2.72370 R5 2.89045 -0.00029 0.00000 -0.00629 -0.00537 2.88508 R6 2.06558 -0.00135 0.00000 -0.00243 -0.00243 2.06315 R7 2.72144 -0.00923 0.00000 -0.01472 -0.01473 2.70671 R8 3.35466 -0.05527 0.00000 -0.20824 -0.20793 3.14673 R9 2.06559 -0.00135 0.00000 -0.00243 -0.00243 2.06316 R10 2.72152 -0.00923 0.00000 -0.01473 -0.01474 2.70678 R11 3.35441 -0.05525 0.00000 -0.20815 -0.20784 3.14657 R12 2.91332 -0.00147 0.00000 -0.00131 -0.00176 2.91156 R13 2.89183 -0.00281 0.00000 -0.00519 -0.00535 2.88647 R14 2.09828 -0.00006 0.00000 -0.00011 -0.00011 2.09817 R15 2.08473 -0.00028 0.00000 -0.00051 -0.00051 2.08422 R16 2.89185 -0.00281 0.00000 -0.00521 -0.00537 2.88647 R17 2.08474 -0.00028 0.00000 -0.00051 -0.00051 2.08422 R18 2.09826 -0.00006 0.00000 -0.00011 -0.00011 2.09815 R19 2.80939 -0.00055 0.00000 0.00042 0.00021 2.80960 R20 2.07519 -0.00066 0.00000 -0.00121 -0.00121 2.07398 R21 2.54188 -0.00320 0.00000 -0.00162 -0.00212 2.53976 R22 2.04460 -0.00019 0.00000 -0.00034 -0.00034 2.04426 R23 2.80944 -0.00056 0.00000 0.00040 0.00018 2.80963 R24 2.04460 -0.00019 0.00000 -0.00034 -0.00034 2.04426 R25 2.07521 -0.00066 0.00000 -0.00121 -0.00121 2.07400 A1 2.01595 0.00040 0.00000 0.00113 0.00113 2.01708 A2 1.88249 -0.00151 0.00000 -0.00477 -0.00485 1.87763 A3 1.88248 -0.00151 0.00000 -0.00477 -0.00485 1.87763 A4 1.90514 0.00024 0.00000 0.00168 0.00173 1.90687 A5 1.90514 0.00024 0.00000 0.00169 0.00174 1.90688 A6 1.86705 0.00230 0.00000 0.00535 0.00540 1.87245 A7 2.10183 -0.00239 0.00000 -0.01267 -0.01283 2.08901 A8 1.84952 0.00058 0.00000 0.00256 0.00242 1.85194 A9 1.88632 0.00399 0.00000 0.01772 0.01831 1.90463 A10 1.85467 0.00073 0.00000 -0.00061 -0.00051 1.85417 A11 1.85561 0.00005 0.00000 0.00179 0.00160 1.85721 A12 1.91110 -0.00341 0.00000 -0.01005 -0.01028 1.90082 A13 2.10183 -0.00239 0.00000 -0.01266 -0.01282 2.08901 A14 1.84942 0.00059 0.00000 0.00260 0.00245 1.85188 A15 1.88635 0.00398 0.00000 0.01770 0.01829 1.90464 A16 1.85464 0.00072 0.00000 -0.00062 -0.00052 1.85411 A17 1.85561 0.00006 0.00000 0.00182 0.00162 1.85724 A18 1.91123 -0.00342 0.00000 -0.01009 -0.01032 1.90091 A19 1.91906 -0.00192 0.00000 -0.00634 -0.00627 1.91279 A20 1.91901 -0.00192 0.00000 -0.00633 -0.00626 1.91275 A21 1.93479 -0.00106 0.00000 -0.00325 -0.00365 1.93114 A22 1.92239 -0.00211 0.00000 -0.00448 -0.00454 1.91785 A23 1.92909 0.00321 0.00000 0.00873 0.00899 1.93808 A24 1.87320 0.00225 0.00000 0.01004 0.01017 1.88337 A25 1.95253 -0.00220 0.00000 -0.01156 -0.01142 1.94111 A26 1.84908 -0.00012 0.00000 0.00069 0.00066 1.84974 A27 1.93482 -0.00105 0.00000 -0.00324 -0.00364 1.93118 A28 1.92906 0.00321 0.00000 0.00872 0.00899 1.93805 A29 1.92239 -0.00211 0.00000 -0.00447 -0.00453 1.91786 A30 1.95249 -0.00221 0.00000 -0.01157 -0.01143 1.94106 A31 1.87323 0.00225 0.00000 0.01003 0.01016 1.88339 A32 1.84909 -0.00012 0.00000 0.00069 0.00066 1.84975 A33 1.82596 -0.00004 0.00000 0.00596 0.00573 1.83169 A34 1.77398 -0.00096 0.00000 -0.00033 -0.00050 1.77348 A35 1.86831 0.00211 0.00000 0.00578 0.00608 1.87439 A36 2.00257 -0.00025 0.00000 -0.01157 -0.01121 1.99136 A37 1.96120 -0.00021 0.00000 0.00162 0.00143 1.96263 A38 2.00584 -0.00042 0.00000 0.00066 0.00050 2.00634 A39 2.01813 -0.00109 0.00000 -0.00420 -0.00460 2.01353 A40 2.08746 -0.00020 0.00000 -0.00015 0.00001 2.08748 A41 2.16980 0.00124 0.00000 0.00583 0.00597 2.17577 A42 2.01816 -0.00108 0.00000 -0.00420 -0.00460 2.01357 A43 2.16979 0.00124 0.00000 0.00583 0.00597 2.17576 A44 2.08744 -0.00020 0.00000 -0.00016 0.00001 2.08745 A45 1.82581 -0.00004 0.00000 0.00597 0.00574 1.83154 A46 1.77417 -0.00096 0.00000 -0.00036 -0.00052 1.77364 A47 1.86836 0.00211 0.00000 0.00579 0.00609 1.87445 A48 2.00259 -0.00025 0.00000 -0.01157 -0.01121 1.99138 A49 1.96119 -0.00021 0.00000 0.00164 0.00144 1.96264 A50 2.00576 -0.00042 0.00000 0.00065 0.00049 2.00625 D1 -2.20982 -0.00046 0.00000 -0.00475 -0.00480 -2.21461 D2 1.87048 -0.00010 0.00000 -0.00407 -0.00410 1.86637 D3 -0.18876 -0.00179 0.00000 -0.00994 -0.01012 -0.19887 D4 2.20997 0.00046 0.00000 0.00475 0.00480 2.21477 D5 -1.87032 0.00011 0.00000 0.00408 0.00411 -1.86621 D6 0.18891 0.00180 0.00000 0.00994 0.01013 0.19903 D7 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00037 D8 2.10148 -0.00015 0.00000 -0.00719 -0.00723 2.09426 D9 -2.13435 -0.00186 0.00000 -0.00888 -0.00889 -2.14324 D10 -2.10088 0.00015 0.00000 0.00720 0.00723 -2.09365 D11 0.00023 0.00000 0.00000 0.00001 0.00001 0.00024 D12 2.04758 -0.00171 0.00000 -0.00168 -0.00165 2.04593 D13 2.13507 0.00186 0.00000 0.00885 0.00886 2.14393 D14 -2.04701 0.00171 0.00000 0.00166 0.00164 -2.04537 D15 0.00034 0.00000 0.00000 -0.00003 -0.00003 0.00032 D16 -0.11662 -0.00094 0.00000 -0.00576 -0.00583 -0.12246 D17 -2.37183 0.00115 0.00000 0.00833 0.00845 -2.36338 D18 1.91393 0.00235 0.00000 0.01139 0.01176 1.92570 D19 1.07875 -0.00064 0.00000 -0.00761 -0.00756 1.07119 D20 -1.01024 0.00006 0.00000 0.00300 0.00281 -1.00743 D21 -3.12000 0.00009 0.00000 -0.00004 -0.00010 -3.12010 D22 -2.92519 -0.00093 0.00000 -0.01036 -0.01018 -2.93537 D23 1.26900 -0.00023 0.00000 0.00024 0.00020 1.26921 D24 -0.84076 -0.00019 0.00000 -0.00280 -0.00271 -0.84347 D25 -0.92837 -0.00170 0.00000 -0.01498 -0.01487 -0.94324 D26 -3.01736 -0.00100 0.00000 -0.00438 -0.00449 -3.02185 D27 1.15607 -0.00097 0.00000 -0.00741 -0.00741 1.14866 D28 0.11624 0.00093 0.00000 0.00574 0.00582 0.12206 D29 2.37136 -0.00115 0.00000 -0.00832 -0.00844 2.36291 D30 -1.91436 -0.00235 0.00000 -0.01138 -0.01175 -1.92611 D31 -1.07935 0.00064 0.00000 0.00768 0.00764 -1.07172 D32 1.00968 -0.00005 0.00000 -0.00293 -0.00275 1.00693 D33 3.11946 -0.00009 0.00000 0.00009 0.00015 3.11960 D34 2.92457 0.00093 0.00000 0.01042 0.01024 2.93481 D35 -1.26958 0.00024 0.00000 -0.00018 -0.00015 -1.26973 D36 0.84020 0.00019 0.00000 0.00283 0.00275 0.84294 D37 0.92773 0.00171 0.00000 0.01506 0.01495 0.94268 D38 3.01676 0.00102 0.00000 0.00446 0.00457 3.02133 D39 -1.15665 0.00097 0.00000 0.00747 0.00746 -1.14918 D40 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D41 2.17516 -0.00128 0.00000 -0.01093 -0.01087 2.16429 D42 -2.07068 -0.00079 0.00000 -0.00756 -0.00743 -2.07811 D43 2.07049 0.00079 0.00000 0.00758 0.00745 2.07794 D44 -2.03747 -0.00050 0.00000 -0.00336 -0.00343 -2.04090 D45 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00012 D46 -2.17535 0.00128 0.00000 0.01094 0.01088 -2.16446 D47 -0.00012 0.00000 0.00000 0.00000 0.00000 -0.00012 D48 2.03723 0.00050 0.00000 0.00337 0.00344 2.04067 D49 1.11250 -0.00415 0.00000 -0.02253 -0.02296 1.08954 D50 -0.81580 -0.00287 0.00000 -0.02042 -0.02063 -0.83643 D51 3.13324 -0.00177 0.00000 -0.01139 -0.01162 3.12163 D52 -0.98757 -0.00236 0.00000 -0.02143 -0.02161 -1.00918 D53 -2.91587 -0.00108 0.00000 -0.01932 -0.01928 -2.93515 D54 1.03317 0.00002 0.00000 -0.01029 -0.01027 1.02290 D55 -3.00876 -0.00236 0.00000 -0.02200 -0.02221 -3.03098 D56 1.34612 -0.00108 0.00000 -0.01988 -0.01988 1.32624 D57 -0.98802 0.00002 0.00000 -0.01085 -0.01087 -0.99889 D58 -1.11223 0.00414 0.00000 0.02249 0.02291 -1.08932 D59 0.81593 0.00287 0.00000 0.02040 0.02061 0.83654 D60 -3.13301 0.00177 0.00000 0.01137 0.01160 -3.12142 D61 3.00907 0.00235 0.00000 0.02196 0.02218 3.03125 D62 -1.34595 0.00108 0.00000 0.01987 0.01987 -1.32608 D63 0.98829 -0.00002 0.00000 0.01084 0.01086 0.99915 D64 0.98788 0.00236 0.00000 0.02140 0.02158 1.00946 D65 2.91604 0.00108 0.00000 0.01931 0.01927 2.93531 D66 -1.03290 -0.00002 0.00000 0.01028 0.01026 -1.02264 D67 1.10368 -0.00368 0.00000 -0.01915 -0.01955 1.08413 D68 -1.90988 -0.00342 0.00000 -0.03165 -0.03184 -1.94172 D69 -0.85548 -0.00297 0.00000 -0.02120 -0.02139 -0.87688 D70 2.41414 -0.00271 0.00000 -0.03370 -0.03368 2.38046 D71 3.11431 -0.00194 0.00000 -0.01218 -0.01239 3.10192 D72 0.10076 -0.00168 0.00000 -0.02468 -0.02468 0.07608 D73 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D74 -3.00679 0.00040 0.00000 -0.01261 -0.01244 -3.01923 D75 3.00677 -0.00040 0.00000 0.01262 0.01245 3.01922 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 D77 -1.10365 0.00368 0.00000 0.01915 0.01956 -1.08409 D78 0.85545 0.00297 0.00000 0.02120 0.02139 0.87684 D79 -3.11442 0.00194 0.00000 0.01219 0.01240 -3.10202 D80 1.90995 0.00342 0.00000 0.03165 0.03184 1.94179 D81 -2.41414 0.00271 0.00000 0.03370 0.03368 -2.38046 D82 -0.10083 0.00169 0.00000 0.02469 0.02469 -0.07614 Item Value Threshold Converged? Maximum Force 0.055267 0.000450 NO RMS Force 0.006546 0.000300 NO Maximum Displacement 0.122381 0.001800 NO RMS Displacement 0.038161 0.001200 NO Predicted change in Energy=-1.880282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264493 -0.000104 0.390642 2 6 0 0.417514 0.763567 -0.841828 3 6 0 0.417464 -0.763153 -0.842247 4 1 0 3.304885 -0.000136 0.037414 5 1 0 2.134097 -0.000250 1.481397 6 1 0 0.408542 1.304610 -1.790066 7 1 0 0.408804 -1.303678 -1.790791 8 8 0 1.615796 -1.160706 -0.165774 9 8 0 1.615983 1.160753 -0.165455 10 6 0 -0.688711 -0.771025 1.436643 11 6 0 -0.688590 0.769707 1.437333 12 6 0 -0.896499 1.308990 0.023449 13 6 0 -2.022622 0.672488 -0.709497 14 6 0 -2.022761 -0.671497 -0.710109 15 6 0 -0.896787 -1.308955 0.022267 16 1 0 0.288019 -1.148910 1.805394 17 1 0 -1.449028 1.165463 2.131271 18 1 0 -0.881197 2.405775 -0.013251 19 1 0 -2.703549 1.288071 -1.281893 20 1 0 -2.703833 -1.286411 -1.283050 21 1 0 -0.881880 -2.405720 -0.015431 22 1 0 0.288144 1.147117 1.806531 23 1 0 -1.449119 -1.167313 2.130305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.348086 0.000000 3 C 2.348143 1.526720 0.000000 4 H 1.098720 3.113394 3.113390 0.000000 5 H 1.098522 2.987884 2.988005 1.858987 0.000000 6 H 3.146795 1.091771 2.274661 3.664812 3.922075 7 H 3.146670 2.274666 1.091777 3.664538 3.922087 8 O 1.441319 2.365535 1.432364 2.059424 2.080496 9 O 1.441318 1.432329 2.365568 2.059420 2.080502 10 C 3.226429 2.961441 2.533185 4.301269 2.926489 11 C 3.226278 2.533392 2.961334 4.301194 2.926147 12 C 3.440992 1.665179 2.601866 4.400640 3.608910 13 C 4.476834 2.445418 2.834203 5.421497 4.746673 14 C 4.476937 2.834025 2.445518 5.421561 4.746866 15 C 3.441290 2.601805 1.665094 4.400827 3.609435 16 H 2.688443 3.268352 2.678726 3.680614 2.198271 17 H 4.263634 3.533386 4.005642 5.323772 3.823612 18 H 3.980797 2.251674 3.523614 4.828484 4.137019 19 H 5.397982 3.195277 3.760522 6.285008 5.718248 20 H 5.398156 3.760304 3.195402 6.285126 5.718560 21 H 3.981399 3.523596 2.251653 4.828936 4.137981 22 H 2.688273 2.679114 3.268314 3.680583 2.197659 23 H 4.263768 4.005769 3.533206 5.323819 3.823945 6 7 8 9 10 6 H 0.000000 7 H 2.608288 0.000000 8 O 3.189604 2.029274 0.000000 9 O 2.029279 3.189423 2.321459 0.000000 10 C 3.990473 3.450302 2.833786 3.407359 0.000000 11 C 3.450496 3.990486 3.406852 2.834237 1.540732 12 C 2.234276 3.438214 3.528006 2.523930 2.523243 13 C 2.734550 3.314553 4.110271 3.711312 2.910149 14 C 3.313992 2.734965 3.711432 4.110261 2.529454 15 C 3.437900 2.234228 2.523967 3.528272 1.527457 16 H 4.354494 3.601540 2.376686 3.313952 1.110304 17 H 4.341292 4.993072 4.481141 3.830048 2.193303 18 H 2.456229 4.310892 4.356377 2.794486 3.497327 19 H 3.153351 4.082019 5.089103 4.463295 3.961046 20 H 4.081339 3.153824 4.463553 5.089051 3.423897 21 H 4.310576 2.456067 2.794825 4.356782 2.195008 22 H 3.602056 4.354500 3.313410 2.377408 2.184108 23 H 4.993057 4.341136 3.829586 4.481657 1.102920 11 12 13 14 15 11 C 0.000000 12 C 1.527455 0.000000 13 C 2.529421 1.486775 0.000000 14 C 2.910083 2.393513 1.343986 0.000000 15 C 2.523210 2.617945 2.393554 1.486790 0.000000 16 H 2.184107 3.258785 3.870560 3.448968 2.146840 17 H 1.102923 2.183759 2.939728 3.431768 3.297819 18 H 2.194996 1.097505 2.189040 3.355351 3.714932 19 H 3.423879 2.229302 1.081776 2.151817 3.421953 20 H 3.960972 3.421915 2.151812 1.081776 2.229299 21 H 3.497315 3.714942 3.355352 2.188998 1.097514 22 H 1.110295 2.146849 3.448958 3.870544 3.258825 23 H 2.193322 3.297924 3.431945 2.939872 2.183794 16 17 18 19 20 16 H 0.000000 17 H 2.912018 0.000000 18 H 4.160567 2.541610 0.000000 19 H 4.941629 3.638481 2.485897 0.000000 20 H 4.302159 4.386776 4.308901 2.574482 0.000000 21 H 2.502726 4.205155 4.811495 4.308885 2.485804 22 H 2.296026 1.767360 2.502635 4.302145 4.941608 23 H 1.767358 2.332777 4.205273 4.386980 3.638609 21 22 23 21 H 0.000000 22 H 4.160666 0.000000 23 H 2.541573 2.911958 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 2.305961 -0.000025 0.248810 2 6 0 0.397269 0.763550 -0.885806 3 6 0 0.397235 -0.763170 -0.886158 4 1 0 3.326540 -0.000049 -0.158134 5 1 0 2.232562 -0.000127 1.344877 6 1 0 0.338900 1.304552 -1.832312 7 1 0 0.339189 -1.303736 -1.832939 8 8 0 1.629190 -1.160666 -0.273009 9 8 0 1.629335 1.160793 -0.272798 10 6 0 -0.588725 -0.770967 1.447262 11 6 0 -0.588607 0.769764 1.447879 12 6 0 -0.869899 1.308981 0.046722 13 6 0 -2.032658 0.672422 -0.626540 14 6 0 -2.032795 -0.671563 -0.627087 15 6 0 -0.870183 -1.308963 0.045668 16 1 0 0.405896 -1.148814 1.764649 17 1 0 -1.311875 1.165534 2.180471 18 1 0 -0.856557 2.405765 0.009229 19 1 0 -2.742493 1.287965 -1.162714 20 1 0 -2.742772 -1.286517 -1.163745 21 1 0 -0.857233 -2.405730 0.007291 22 1 0 0.406023 1.147212 1.765680 23 1 0 -1.311958 -1.167243 2.179609 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9745311 1.1923652 1.0935685 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.5307609529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.000030 -0.013512 -0.000006 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985966382867E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9974 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 0.000210804 -0.000000590 -0.001566718 2 6 -0.028684199 0.017445348 0.019235653 3 6 -0.028671640 -0.017442216 0.019193337 4 1 0.000426714 0.000000227 -0.000048131 5 1 0.000001337 -0.000000009 0.000233410 6 1 0.003852191 -0.002246633 -0.005579858 7 1 0.003850916 0.002252587 -0.005578525 8 8 0.004539197 -0.000312090 -0.000708202 9 8 0.004547761 0.000306220 -0.000705122 10 6 -0.003021818 -0.000444990 0.006428460 11 6 -0.003017529 0.000443001 0.006424608 12 6 0.037760569 -0.007673819 -0.019768125 13 6 -0.008735056 -0.002415493 -0.004425386 14 6 -0.008727728 0.002418285 -0.004423882 15 6 0.037754655 0.007672330 -0.019739905 16 1 -0.001081220 -0.000754883 0.001977422 17 1 -0.001389484 -0.000298284 -0.001069319 18 1 -0.001509260 0.002626340 0.001171205 19 1 -0.002064966 0.000634900 0.003437403 20 1 -0.002064577 -0.000638097 0.003435992 21 1 -0.001506751 -0.002625485 0.001170278 22 1 -0.001079159 0.000752339 0.001975930 23 1 -0.001390757 0.000301012 -0.001070523 ------------------------------------------------------------------- Cartesian Forces: Max 0.037760569 RMS 0.010260902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023768551 RMS 0.003556312 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-1.88D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7619D-01 Trust test= 1.03D+00 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00661 0.01156 0.01440 0.01833 Eigenvalues --- 0.01908 0.02049 0.02997 0.03137 0.03641 Eigenvalues --- 0.03826 0.03887 0.04020 0.04744 0.04946 Eigenvalues --- 0.05201 0.05623 0.05635 0.06220 0.06882 Eigenvalues --- 0.07387 0.07671 0.07992 0.08067 0.08078 Eigenvalues --- 0.08714 0.09211 0.10076 0.10353 0.10368 Eigenvalues --- 0.11502 0.11905 0.11908 0.14798 0.15279 Eigenvalues --- 0.15858 0.15897 0.16751 0.19353 0.21922 Eigenvalues --- 0.25101 0.26513 0.27077 0.29833 0.30307 Eigenvalues --- 0.32562 0.32563 0.33330 0.33332 0.33729 Eigenvalues --- 0.33789 0.33830 0.33888 0.34180 0.34461 Eigenvalues --- 0.35593 0.35759 0.35759 0.36247 0.36443 Eigenvalues --- 0.39058 0.44445 0.50561 RFO step: Lambda=-1.20767003D-02 EMin= 4.18198537D-03 Quartic linear search produced a step of 0.55957. Iteration 1 RMS(Cart)= 0.04923422 RMS(Int)= 0.00287681 Iteration 2 RMS(Cart)= 0.00382009 RMS(Int)= 0.00088568 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00088567 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07628 0.00042 -0.00039 0.00209 0.00170 2.07798 R2 2.07591 0.00023 -0.00016 0.00111 0.00095 2.07686 R3 2.72370 0.00031 -0.00332 0.00189 -0.00189 2.72181 R4 2.72370 0.00031 -0.00331 0.00189 -0.00188 2.72182 R5 2.88508 0.00993 -0.00301 0.03978 0.03719 2.92227 R6 2.06315 0.00370 -0.00136 0.01655 0.01519 2.07834 R7 2.70671 0.00335 -0.00824 0.01867 0.01058 2.71729 R8 3.14673 -0.02377 -0.11635 -0.09992 -0.21632 2.93041 R9 2.06316 0.00370 -0.00136 0.01655 0.01519 2.07835 R10 2.70678 0.00334 -0.00825 0.01865 0.01055 2.71733 R11 3.14657 -0.02375 -0.11630 -0.09979 -0.21614 2.93043 R12 2.91156 0.00092 -0.00099 0.00853 0.00790 2.91946 R13 2.88647 0.00605 -0.00300 0.03303 0.03016 2.91663 R14 2.09817 -0.00004 -0.00006 -0.00012 -0.00018 2.09799 R15 2.08422 0.00018 -0.00029 0.00099 0.00070 2.08492 R16 2.88647 0.00605 -0.00301 0.03303 0.03014 2.91662 R17 2.08422 0.00018 -0.00029 0.00099 0.00070 2.08493 R18 2.09815 -0.00004 -0.00006 -0.00012 -0.00018 2.09798 R19 2.80960 0.00865 0.00011 0.04093 0.04096 2.85056 R20 2.07398 0.00256 -0.00068 0.01145 0.01077 2.08475 R21 2.53976 -0.00181 -0.00118 0.00161 0.00022 2.53999 R22 2.04426 -0.00016 -0.00019 -0.00050 -0.00069 2.04357 R23 2.80963 0.00865 0.00010 0.04092 0.04094 2.85056 R24 2.04426 -0.00016 -0.00019 -0.00050 -0.00069 2.04357 R25 2.07400 0.00256 -0.00068 0.01144 0.01076 2.08477 A1 2.01708 -0.00005 0.00063 -0.00212 -0.00150 2.01559 A2 1.87763 -0.00070 -0.00272 0.00150 -0.00106 1.87657 A3 1.87763 -0.00070 -0.00271 0.00149 -0.00107 1.87656 A4 1.90687 0.00015 0.00097 -0.00130 -0.00036 1.90652 A5 1.90688 0.00015 0.00097 -0.00130 -0.00036 1.90652 A6 1.87245 0.00124 0.00302 0.00213 0.00486 1.87730 A7 2.08901 -0.00225 -0.00718 -0.04264 -0.05034 2.03866 A8 1.85194 -0.00179 0.00135 -0.00840 -0.00734 1.84460 A9 1.90463 0.00123 0.01024 0.00173 0.01174 1.91636 A10 1.85417 -0.00065 -0.00028 -0.02295 -0.02522 1.82895 A11 1.85721 0.00175 0.00089 0.03930 0.04087 1.89808 A12 1.90082 0.00202 -0.00575 0.03957 0.03344 1.93426 A13 2.08901 -0.00225 -0.00717 -0.04263 -0.05032 2.03868 A14 1.85188 -0.00178 0.00137 -0.00838 -0.00730 1.84458 A15 1.90464 0.00123 0.01023 0.00171 0.01170 1.91634 A16 1.85411 -0.00065 -0.00029 -0.02295 -0.02522 1.82889 A17 1.85724 0.00175 0.00091 0.03932 0.04091 1.89815 A18 1.90091 0.00202 -0.00578 0.03952 0.03336 1.93427 A19 1.91279 0.00107 -0.00351 0.00860 0.00553 1.91832 A20 1.91275 0.00107 -0.00350 0.00861 0.00554 1.91830 A21 1.93114 -0.00065 -0.00204 -0.00875 -0.01260 1.91854 A22 1.91785 -0.00147 -0.00254 0.00163 -0.00015 1.91770 A23 1.93808 0.00199 0.00503 0.00335 0.00857 1.94665 A24 1.88337 0.00159 0.00569 0.01599 0.02226 1.90563 A25 1.94111 -0.00117 -0.00639 -0.00678 -0.01256 1.92855 A26 1.84974 -0.00031 0.00037 -0.00468 -0.00452 1.84522 A27 1.93118 -0.00065 -0.00204 -0.00874 -0.01259 1.91860 A28 1.93805 0.00199 0.00503 0.00334 0.00856 1.94661 A29 1.91786 -0.00147 -0.00254 0.00162 -0.00015 1.91771 A30 1.94106 -0.00117 -0.00639 -0.00678 -0.01256 1.92850 A31 1.88339 0.00159 0.00569 0.01599 0.02225 1.90564 A32 1.84975 -0.00031 0.00037 -0.00467 -0.00451 1.84524 A33 1.83169 0.00345 0.00321 0.05582 0.05962 1.89131 A34 1.77348 0.00101 -0.00028 0.03043 0.03229 1.80577 A35 1.87439 0.00119 0.00340 0.03133 0.03473 1.90912 A36 1.99136 -0.00333 -0.00627 -0.05470 -0.06394 1.92741 A37 1.96263 -0.00078 0.00080 -0.01952 -0.02197 1.94066 A38 2.00634 -0.00046 0.00028 -0.02082 -0.02342 1.98292 A39 2.01353 -0.00077 -0.00257 -0.01027 -0.01452 1.99901 A40 2.08748 0.00000 0.00001 0.00385 0.00450 2.09198 A41 2.17577 0.00078 0.00334 0.00860 0.01263 2.18840 A42 2.01357 -0.00077 -0.00257 -0.01026 -0.01452 1.99905 A43 2.17576 0.00078 0.00334 0.00860 0.01263 2.18839 A44 2.08745 0.00000 0.00000 0.00384 0.00450 2.09195 A45 1.83154 0.00345 0.00321 0.05585 0.05965 1.89120 A46 1.77364 0.00100 -0.00029 0.03038 0.03222 1.80586 A47 1.87445 0.00119 0.00341 0.03133 0.03474 1.90919 A48 1.99138 -0.00333 -0.00627 -0.05470 -0.06394 1.92744 A49 1.96264 -0.00077 0.00081 -0.01951 -0.02195 1.94068 A50 2.00625 -0.00046 0.00027 -0.02082 -0.02342 1.98283 D1 -2.21461 -0.00050 -0.00268 0.00688 0.00429 -2.21032 D2 1.86637 -0.00008 -0.00230 0.00936 0.00708 1.87345 D3 -0.19887 -0.00104 -0.00566 0.01041 0.00495 -0.19392 D4 2.21477 0.00050 0.00269 -0.00687 -0.00428 2.21049 D5 -1.86621 0.00008 0.00230 -0.00936 -0.00708 -1.87329 D6 0.19903 0.00104 0.00567 -0.01041 -0.00495 0.19408 D7 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00031 D8 2.09426 -0.00382 -0.00404 -0.06566 -0.06872 2.02554 D9 -2.14324 -0.00180 -0.00497 -0.02301 -0.02742 -2.17066 D10 -2.09365 0.00382 0.00405 0.06560 0.06867 -2.02498 D11 0.00024 0.00000 0.00001 -0.00001 0.00000 0.00024 D12 2.04593 0.00203 -0.00092 0.04265 0.04130 2.08723 D13 2.14393 0.00179 0.00496 0.02288 0.02728 2.17120 D14 -2.04537 -0.00203 0.00092 -0.04273 -0.04139 -2.08676 D15 0.00032 0.00000 -0.00002 -0.00007 -0.00009 0.00023 D16 -0.12246 -0.00047 -0.00326 0.00682 0.00366 -0.11880 D17 -2.36338 0.00369 0.00473 0.07686 0.08103 -2.28235 D18 1.92570 0.00104 0.00658 0.02423 0.03067 1.95637 D19 1.07119 -0.00171 -0.00423 -0.02076 -0.02548 1.04571 D20 -1.00743 0.00022 0.00157 0.00542 0.00693 -1.00050 D21 -3.12010 -0.00026 -0.00005 0.00067 0.00095 -3.11915 D22 -2.93537 -0.00246 -0.00569 -0.04551 -0.05181 -2.98717 D23 1.26921 -0.00053 0.00011 -0.01933 -0.01940 1.24980 D24 -0.84347 -0.00101 -0.00152 -0.02408 -0.02538 -0.86885 D25 -0.94324 -0.00136 -0.00832 -0.03334 -0.04236 -0.98560 D26 -3.02185 0.00057 -0.00251 -0.00715 -0.00996 -3.03181 D27 1.14866 0.00009 -0.00414 -0.01190 -0.01594 1.13273 D28 0.12206 0.00046 0.00326 -0.00682 -0.00366 0.11840 D29 2.36291 -0.00369 -0.00472 -0.07681 -0.08098 2.28193 D30 -1.92611 -0.00103 -0.00658 -0.02418 -0.03062 -1.95673 D31 -1.07172 0.00172 0.00427 0.02088 0.02563 -1.04609 D32 1.00693 -0.00022 -0.00154 -0.00531 -0.00678 1.00015 D33 3.11960 0.00026 0.00008 -0.00058 -0.00083 3.11878 D34 2.93481 0.00247 0.00573 0.04561 0.05193 2.98674 D35 -1.26973 0.00053 -0.00008 0.01942 0.01952 -1.25021 D36 0.84294 0.00101 0.00154 0.02416 0.02547 0.86842 D37 0.94268 0.00137 0.00837 0.03344 0.04251 0.98519 D38 3.02133 -0.00057 0.00256 0.00725 0.01009 3.03142 D39 -1.14918 -0.00009 0.00418 0.01199 0.01605 -1.13313 D40 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D41 2.16429 -0.00055 -0.00608 -0.01261 -0.01904 2.14525 D42 -2.07811 -0.00063 -0.00416 -0.01534 -0.01952 -2.09763 D43 2.07794 0.00063 0.00417 0.01537 0.01956 2.09749 D44 -2.04090 0.00009 -0.00192 0.00275 0.00050 -2.04040 D45 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D46 -2.16446 0.00055 0.00609 0.01264 0.01908 -2.14539 D47 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 D48 2.04067 -0.00009 0.00192 -0.00271 -0.00046 2.04021 D49 1.08954 -0.00308 -0.01285 -0.02922 -0.04219 1.04735 D50 -0.83643 -0.00475 -0.01154 -0.07273 -0.08278 -0.91920 D51 3.12163 0.00000 -0.00650 0.03153 0.02452 -3.13704 D52 -1.00918 -0.00189 -0.01209 -0.03601 -0.04830 -1.05748 D53 -2.93515 -0.00356 -0.01079 -0.07951 -0.08889 -3.02404 D54 1.02290 0.00119 -0.00575 0.02474 0.01841 1.04131 D55 -3.03098 -0.00181 -0.01243 -0.03607 -0.04889 -3.07987 D56 1.32624 -0.00348 -0.01113 -0.07958 -0.08948 1.23676 D57 -0.99889 0.00126 -0.00608 0.02468 0.01782 -0.98107 D58 -1.08932 0.00307 0.01282 0.02916 0.04211 -1.04721 D59 0.83654 0.00475 0.01153 0.07271 0.08275 0.91929 D60 -3.12142 0.00000 0.00649 -0.03156 -0.02457 3.13720 D61 3.03125 0.00181 0.01241 0.03600 0.04881 3.08006 D62 -1.32608 0.00348 0.01112 0.07956 0.08945 -1.23663 D63 0.99915 -0.00126 0.00608 -0.02472 -0.01787 0.98128 D64 1.00946 0.00188 0.01208 0.03594 0.04822 1.05768 D65 2.93531 0.00356 0.01079 0.07950 0.08886 3.02417 D66 -1.02264 -0.00119 0.00574 -0.02478 -0.01846 -1.04109 D67 1.08413 -0.00176 -0.01094 -0.01673 -0.02789 1.05623 D68 -1.94172 -0.00187 -0.01781 -0.03696 -0.05510 -1.99681 D69 -0.87688 -0.00501 -0.01197 -0.07702 -0.08760 -0.96448 D70 2.38046 -0.00512 -0.01885 -0.09725 -0.11481 2.26565 D71 3.10192 0.00006 -0.00693 0.02992 0.02249 3.12441 D72 0.07608 -0.00005 -0.01381 0.00969 -0.00472 0.07136 D73 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D74 -3.01923 -0.00005 -0.00696 -0.02092 -0.02817 -3.04740 D75 3.01922 0.00005 0.00696 0.02094 0.02820 3.04741 D76 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D77 -1.08409 0.00176 0.01094 0.01673 0.02789 -1.05620 D78 0.87684 0.00500 0.01197 0.07702 0.08760 0.96445 D79 -3.10202 -0.00006 0.00694 -0.02988 -0.02245 -3.12447 D80 1.94179 0.00187 0.01782 0.03696 0.05510 1.99689 D81 -2.38046 0.00512 0.01885 0.09725 0.11481 -2.26565 D82 -0.07614 0.00005 0.01381 -0.00966 0.00475 -0.07138 Item Value Threshold Converged? Maximum Force 0.023769 0.000450 NO RMS Force 0.003556 0.000300 NO Maximum Displacement 0.178566 0.001800 NO RMS Displacement 0.048973 0.001200 NO Predicted change in Energy=-1.406134D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.297607 -0.000146 0.346779 2 6 0 0.393198 0.773437 -0.805427 3 6 0 0.393161 -0.772961 -0.805939 4 1 0 3.320940 -0.000142 -0.055652 5 1 0 2.220616 -0.000363 1.443104 6 1 0 0.410418 1.269758 -1.786725 7 1 0 0.410665 -1.268652 -1.787556 8 8 0 1.626003 -1.161984 -0.176295 9 8 0 1.626188 1.162009 -0.175832 10 6 0 -0.717733 -0.773093 1.443583 11 6 0 -0.717611 0.771817 1.444233 12 6 0 -0.825164 1.298472 -0.002546 13 6 0 -2.004499 0.672510 -0.704518 14 6 0 -2.004616 -0.671593 -0.705108 15 6 0 -0.825430 -1.298438 -0.003671 16 1 0 0.221242 -1.150816 1.899887 17 1 0 -1.535392 1.176565 2.064454 18 1 0 -0.831387 2.401409 -0.026029 19 1 0 -2.716337 1.299029 -1.224336 20 1 0 -2.716574 -1.297524 -1.225471 21 1 0 -0.832002 -2.401357 -0.028152 22 1 0 0.221371 1.149016 1.900940 23 1 0 -1.535502 -1.178272 2.063529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356434 0.000000 3 C 2.356463 1.546398 0.000000 4 H 1.099618 3.119656 3.119626 0.000000 5 H 1.099025 2.999019 2.999115 1.859296 0.000000 6 H 3.118650 1.099808 2.266040 3.616683 3.914310 7 H 3.118500 2.266056 1.099813 3.616394 3.914287 8 O 1.440321 2.379384 1.437947 2.058456 2.079754 9 O 1.440323 1.437930 2.379390 2.058451 2.079761 10 C 3.300410 2.946858 2.508872 4.376761 3.038258 11 C 3.300283 2.508958 2.946765 4.376696 3.038000 12 C 3.400020 1.550705 2.533888 4.345042 3.612984 13 C 4.479487 2.401941 2.801507 5.406827 4.787132 14 C 4.479557 2.801373 2.402036 5.406864 4.787270 15 C 3.400255 2.533877 1.550717 4.345188 3.613385 16 H 2.836807 3.324311 2.737486 3.841394 2.351529 17 H 4.361987 3.481119 3.969776 5.428024 3.984825 18 H 3.961951 2.181138 3.490616 4.796888 4.152299 19 H 5.412568 3.181342 3.759943 6.285091 5.759962 20 H 5.412686 3.759787 3.181451 6.285161 5.760188 21 H 3.962429 3.490643 2.181204 4.797241 4.153052 22 H 2.836679 2.737701 3.324259 3.841373 2.351100 23 H 4.362102 3.969882 3.481072 5.428070 3.985075 6 7 8 9 10 6 H 0.000000 7 H 2.538410 0.000000 8 O 3.159826 2.021037 0.000000 9 O 2.021060 3.159630 2.323993 0.000000 10 C 3.985080 3.458197 2.875472 3.443994 0.000000 11 C 3.458249 3.985095 3.443577 2.875805 1.544910 12 C 2.170434 3.362091 3.477391 2.461255 2.528679 13 C 2.712877 3.282392 4.101820 3.701487 2.891345 14 C 3.281940 2.713256 3.701557 4.101825 2.506640 15 C 3.361879 2.170499 2.461289 3.477624 1.543415 16 H 4.414304 3.694186 2.506793 3.410519 1.110208 17 H 4.315836 4.960263 4.525945 3.874878 2.203455 18 H 2.433673 4.256175 4.331179 2.756488 3.500021 19 H 3.177064 4.085137 5.100087 4.469413 3.925035 20 H 4.084609 3.177484 4.469577 5.100061 3.375536 21 H 4.255969 2.433670 2.756770 4.331522 2.197795 22 H 3.694481 4.414290 3.410076 2.507322 2.187601 23 H 4.960233 4.315854 3.874557 4.526360 1.103290 11 12 13 14 15 11 C 0.000000 12 C 1.543407 0.000000 13 C 2.506606 1.508451 0.000000 14 C 2.891277 2.401220 1.344103 0.000000 15 C 2.528637 2.596910 2.401255 1.508452 0.000000 16 H 2.187598 3.273107 3.880898 3.459783 2.177349 17 H 1.103295 2.189012 2.853303 3.362489 3.302548 18 H 2.197769 1.103205 2.196733 3.358714 3.699920 19 H 3.375518 2.251512 1.081412 2.158587 3.436915 20 H 3.924964 3.436884 2.158582 1.081412 2.251493 21 H 3.500005 3.699924 3.358701 2.196674 1.103210 22 H 1.110201 2.177345 3.459764 3.880866 3.273128 23 H 2.203479 3.302652 3.362653 2.853444 2.189054 16 17 18 19 20 16 H 0.000000 17 H 2.920539 0.000000 18 H 4.175582 2.523090 0.000000 19 H 4.938814 3.496537 2.490827 0.000000 20 H 4.291870 4.282512 4.321424 2.596554 0.000000 21 H 2.527946 4.204198 4.802767 4.321392 2.490709 22 H 2.299832 1.764570 2.527844 4.291850 4.938777 23 H 1.764563 2.354837 4.204301 4.282692 3.496666 21 22 23 21 H 0.000000 22 H 4.175660 0.000000 23 H 2.523089 2.920498 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 2.324661 -0.000049 0.246771 2 6 0 0.381782 0.773368 -0.839430 3 6 0 0.381765 -0.773030 -0.839770 4 1 0 3.333567 -0.000068 -0.190571 5 1 0 2.285371 -0.000146 1.345093 6 1 0 0.365276 1.269580 -1.820795 7 1 0 0.365555 -1.268829 -1.821355 8 8 0 1.635515 -1.161958 -0.252799 9 8 0 1.635660 1.162034 -0.252598 10 6 0 -0.651210 -0.772936 1.446581 11 6 0 -0.651102 0.771974 1.447056 12 6 0 -0.808297 1.298467 0.004767 13 6 0 -2.011032 0.672402 -0.656215 14 6 0 -2.011136 -0.671700 -0.656653 15 6 0 -0.808539 -1.298443 0.003937 16 1 0 0.302894 -1.150589 1.870406 17 1 0 -1.447107 1.176774 2.094955 18 1 0 -0.815349 2.401401 -0.018609 19 1 0 -2.740319 1.298850 -1.151346 20 1 0 -2.740533 -1.297703 -1.152186 21 1 0 -0.815921 -2.401365 -0.020182 22 1 0 0.303003 1.149243 1.871201 23 1 0 -1.447193 -1.178063 2.094293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9881736 1.1983252 1.0954786 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 390.0366951231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000031 0.008461 0.000000 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110497872127 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 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 -0.001365094 0.000001122 -0.000722776 2 6 0.002046775 0.003957425 -0.001150132 3 6 0.002042676 -0.003961581 -0.001157170 4 1 0.000084027 0.000000386 0.000068874 5 1 -0.000286124 -0.000000474 -0.000214091 6 1 0.003853263 -0.002026738 -0.005873426 7 1 0.003845499 0.002033336 -0.005867436 8 8 0.005536534 0.000146590 0.000871472 9 8 0.005541750 -0.000150785 0.000871158 10 6 -0.001006524 0.000753369 0.004038287 11 6 -0.001008377 -0.000754673 0.004046077 12 6 0.000817316 0.002718358 0.002580752 13 6 -0.005624900 -0.002840745 -0.003137374 14 6 -0.005622687 0.002843710 -0.003135982 15 6 0.000824028 -0.002722208 0.002581501 16 1 -0.001446201 -0.000357059 -0.001009184 17 1 -0.000844533 -0.001237775 -0.001247409 18 1 -0.001860507 0.002825379 0.001574771 19 1 -0.000690801 0.000152041 0.003783569 20 1 -0.000691418 -0.000155171 0.003782375 21 1 -0.001853504 -0.002822451 0.001573056 22 1 -0.001444825 0.000357505 -0.001008272 23 1 -0.000846372 0.001240438 -0.001248641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005873426 RMS 0.002555322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012702644 RMS 0.002214972 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.19D-02 DEPred=-1.41D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 8.4853D-01 1.6296D+00 Trust test= 8.46D-01 RLast= 5.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00670 0.01165 0.01430 0.01842 Eigenvalues --- 0.02005 0.02070 0.02864 0.03124 0.03683 Eigenvalues --- 0.03932 0.03984 0.04271 0.04801 0.04959 Eigenvalues --- 0.05083 0.05394 0.05519 0.06702 0.06870 Eigenvalues --- 0.07320 0.07654 0.07906 0.07949 0.08145 Eigenvalues --- 0.08493 0.08825 0.09885 0.10060 0.10123 Eigenvalues --- 0.11538 0.11938 0.11943 0.14922 0.15910 Eigenvalues --- 0.15932 0.16869 0.19165 0.20873 0.22778 Eigenvalues --- 0.25639 0.26610 0.27033 0.29861 0.30163 Eigenvalues --- 0.32562 0.32601 0.33331 0.33339 0.33716 Eigenvalues --- 0.33790 0.33832 0.33888 0.34158 0.34461 Eigenvalues --- 0.35719 0.35759 0.35894 0.36246 0.36464 Eigenvalues --- 0.39065 0.44827 0.50433 RFO step: Lambda=-4.67842855D-03 EMin= 4.25702907D-03 Quartic linear search produced a step of 0.02848. Iteration 1 RMS(Cart)= 0.03634494 RMS(Int)= 0.00115852 Iteration 2 RMS(Cart)= 0.00123882 RMS(Int)= 0.00031822 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00031822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07798 0.00005 0.00005 -0.00019 -0.00014 2.07783 R2 2.07686 -0.00019 0.00003 -0.00072 -0.00069 2.07616 R3 2.72181 -0.00019 -0.00005 -0.00507 -0.00518 2.71664 R4 2.72182 -0.00019 -0.00005 -0.00507 -0.00517 2.71664 R5 2.92227 0.00408 0.00106 0.00988 0.01071 2.93298 R6 2.07834 0.00439 0.00043 0.01087 0.01130 2.08964 R7 2.71729 0.00412 0.00030 0.00526 0.00558 2.72288 R8 2.93041 0.01270 -0.00616 0.01670 0.01044 2.94085 R9 2.07835 0.00438 0.00043 0.01086 0.01129 2.08964 R10 2.71733 0.00412 0.00030 0.00525 0.00557 2.72289 R11 2.93043 0.01269 -0.00616 0.01662 0.01036 2.94079 R12 2.91946 -0.00091 0.00022 -0.00161 -0.00142 2.91804 R13 2.91663 0.00169 0.00086 0.00290 0.00375 2.92038 R14 2.09799 -0.00152 -0.00001 -0.00463 -0.00463 2.09336 R15 2.08492 -0.00053 0.00002 -0.00179 -0.00177 2.08314 R16 2.91662 0.00169 0.00086 0.00290 0.00375 2.92037 R17 2.08493 -0.00053 0.00002 -0.00179 -0.00177 2.08315 R18 2.09798 -0.00152 -0.00001 -0.00463 -0.00463 2.09335 R19 2.85056 0.00551 0.00117 0.01443 0.01574 2.86630 R20 2.08475 0.00280 0.00031 0.00714 0.00745 2.09221 R21 2.53999 -0.00058 0.00001 -0.00106 -0.00073 2.53926 R22 2.04357 -0.00128 -0.00002 -0.00361 -0.00363 2.03994 R23 2.85056 0.00551 0.00117 0.01442 0.01572 2.86628 R24 2.04357 -0.00128 -0.00002 -0.00361 -0.00363 2.03994 R25 2.08477 0.00280 0.00031 0.00713 0.00744 2.09221 A1 2.01559 0.00012 -0.00004 0.00104 0.00100 2.01659 A2 1.87657 -0.00061 -0.00003 -0.00291 -0.00288 1.87369 A3 1.87656 -0.00061 -0.00003 -0.00291 -0.00289 1.87367 A4 1.90652 -0.00025 -0.00001 0.00036 0.00035 1.90687 A5 1.90652 -0.00025 -0.00001 0.00037 0.00036 1.90689 A6 1.87730 0.00174 0.00014 0.00431 0.00432 1.88162 A7 2.03866 -0.00216 -0.00143 -0.03212 -0.03363 2.00504 A8 1.84460 -0.00073 -0.00021 -0.00268 -0.00290 1.84170 A9 1.91636 -0.00128 0.00033 -0.00126 -0.00111 1.91525 A10 1.82895 -0.00064 -0.00072 -0.00849 -0.00987 1.81907 A11 1.89808 0.00344 0.00116 0.03990 0.04127 1.93935 A12 1.93426 0.00143 0.00095 0.00367 0.00466 1.93892 A13 2.03868 -0.00216 -0.00143 -0.03212 -0.03363 2.00505 A14 1.84458 -0.00073 -0.00021 -0.00266 -0.00288 1.84170 A15 1.91634 -0.00128 0.00033 -0.00124 -0.00109 1.91525 A16 1.82889 -0.00063 -0.00072 -0.00845 -0.00983 1.81906 A17 1.89815 0.00344 0.00117 0.03988 0.04125 1.93940 A18 1.93427 0.00143 0.00095 0.00361 0.00459 1.93886 A19 1.91832 -0.00021 0.00016 -0.00218 -0.00210 1.91621 A20 1.91830 -0.00021 0.00016 -0.00217 -0.00209 1.91621 A21 1.91854 0.00099 -0.00036 0.00255 0.00193 1.92047 A22 1.91770 0.00032 0.00000 0.01086 0.01088 1.92858 A23 1.94665 -0.00072 0.00024 -0.00971 -0.00947 1.93718 A24 1.90563 -0.00063 0.00063 0.00292 0.00356 1.90919 A25 1.92855 -0.00057 -0.00036 -0.01394 -0.01430 1.91425 A26 1.84522 0.00059 -0.00013 0.00785 0.00775 1.85297 A27 1.91860 0.00098 -0.00036 0.00252 0.00190 1.92049 A28 1.94661 -0.00072 0.00024 -0.00968 -0.00945 1.93716 A29 1.91771 0.00032 0.00000 0.01086 0.01087 1.92858 A30 1.92850 -0.00057 -0.00036 -0.01392 -0.01428 1.91422 A31 1.90564 -0.00063 0.00063 0.00292 0.00356 1.90920 A32 1.84524 0.00059 -0.00013 0.00784 0.00774 1.85297 A33 1.89131 0.00084 0.00170 0.01037 0.01253 1.90384 A34 1.80577 0.00325 0.00092 0.02780 0.02901 1.83478 A35 1.90912 0.00034 0.00099 0.02026 0.02117 1.93030 A36 1.92741 -0.00398 -0.00182 -0.03792 -0.04026 1.88715 A37 1.94066 -0.00006 -0.00063 -0.01091 -0.01228 1.92839 A38 1.98292 -0.00007 -0.00067 -0.00505 -0.00697 1.97595 A39 1.99901 0.00032 -0.00041 0.00065 -0.00012 1.99888 A40 2.09198 -0.00095 0.00013 -0.00350 -0.00464 2.08734 A41 2.18840 0.00074 0.00036 0.00939 0.00849 2.19690 A42 1.99905 0.00032 -0.00041 0.00064 -0.00014 1.99891 A43 2.18839 0.00074 0.00036 0.00939 0.00850 2.19689 A44 2.09195 -0.00095 0.00013 -0.00349 -0.00463 2.08732 A45 1.89120 0.00084 0.00170 0.01041 0.01258 1.90377 A46 1.80586 0.00325 0.00092 0.02777 0.02898 1.83484 A47 1.90919 0.00034 0.00099 0.02021 0.02112 1.93031 A48 1.92744 -0.00398 -0.00182 -0.03792 -0.04026 1.88718 A49 1.94068 -0.00006 -0.00063 -0.01091 -0.01228 1.92841 A50 1.98283 -0.00007 -0.00067 -0.00502 -0.00693 1.97589 D1 -2.21032 -0.00055 0.00012 -0.02174 -0.02158 -2.23191 D2 1.87345 -0.00013 0.00020 -0.02134 -0.02114 1.85231 D3 -0.19392 -0.00068 0.00014 -0.02442 -0.02424 -0.21816 D4 2.21049 0.00055 -0.00012 0.02171 0.02155 2.23204 D5 -1.87329 0.00013 -0.00020 0.02132 0.02112 -1.85217 D6 0.19408 0.00068 -0.00014 0.02439 0.02420 0.21829 D7 0.00031 0.00000 0.00000 -0.00012 -0.00012 0.00020 D8 2.02554 -0.00252 -0.00196 -0.03052 -0.03217 1.99336 D9 -2.17066 -0.00191 -0.00078 -0.02842 -0.02895 -2.19961 D10 -2.02498 0.00251 0.00196 0.03036 0.03201 -1.99298 D11 0.00024 0.00000 0.00000 -0.00005 -0.00005 0.00019 D12 2.08723 0.00060 0.00118 0.00206 0.00317 2.09040 D13 2.17120 0.00191 0.00078 0.02820 0.02873 2.19994 D14 -2.08676 -0.00061 -0.00118 -0.00221 -0.00332 -2.09009 D15 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D16 -0.11880 -0.00025 0.00010 -0.01432 -0.01412 -0.13292 D17 -2.28235 0.00295 0.00231 0.02855 0.03077 -2.25158 D18 1.95637 -0.00145 0.00087 -0.01546 -0.01470 1.94167 D19 1.04571 -0.00095 -0.00073 -0.00858 -0.00931 1.03640 D20 -1.00050 0.00161 0.00020 0.01635 0.01661 -0.98389 D21 -3.11915 -0.00030 0.00003 -0.00329 -0.00333 -3.12249 D22 -2.98717 -0.00213 -0.00148 -0.02145 -0.02299 -3.01017 D23 1.24980 0.00043 -0.00055 0.00348 0.00292 1.25273 D24 -0.86885 -0.00148 -0.00072 -0.01616 -0.01702 -0.88586 D25 -0.98560 -0.00013 -0.00121 -0.00671 -0.00784 -0.99344 D26 -3.03181 0.00242 -0.00028 0.01822 0.01808 -3.01373 D27 1.13273 0.00052 -0.00045 -0.00142 -0.00186 1.13086 D28 0.11840 0.00025 -0.00010 0.01440 0.01420 0.13261 D29 2.28193 -0.00295 -0.00231 -0.02844 -0.03065 2.25128 D30 -1.95673 0.00144 -0.00087 0.01554 0.01478 -1.94195 D31 -1.04609 0.00095 0.00073 0.00874 0.00947 -1.03661 D32 1.00015 -0.00161 -0.00019 -0.01619 -0.01644 0.98371 D33 3.11878 0.00030 -0.00002 0.00346 0.00350 3.12228 D34 2.98674 0.00213 0.00148 0.02161 0.02316 3.00990 D35 -1.25021 -0.00043 0.00056 -0.00331 -0.00276 -1.25297 D36 0.86842 0.00148 0.00073 0.01633 0.01718 0.88560 D37 0.98519 0.00014 0.00121 0.00687 0.00801 0.99319 D38 3.03142 -0.00242 0.00029 -0.01805 -0.01791 3.01351 D39 -1.13313 -0.00051 0.00046 0.00159 0.00203 -1.13110 D40 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D41 2.14525 -0.00053 -0.00054 -0.02264 -0.02318 2.12207 D42 -2.09763 -0.00004 -0.00056 -0.01204 -0.01260 -2.11023 D43 2.09749 0.00004 0.00056 0.01205 0.01261 2.11011 D44 -2.04040 -0.00049 0.00001 -0.01059 -0.01056 -2.05096 D45 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D46 -2.14539 0.00053 0.00054 0.02265 0.02319 -2.12219 D47 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D48 2.04021 0.00049 -0.00001 0.01062 0.01060 2.05081 D49 1.04735 0.00046 -0.00120 -0.00632 -0.00757 1.03978 D50 -0.91920 -0.00180 -0.00236 -0.02534 -0.02748 -0.94669 D51 -3.13704 0.00138 0.00070 0.01865 0.01908 -3.11795 D52 -1.05748 -0.00014 -0.00138 -0.02310 -0.02449 -1.08197 D53 -3.02404 -0.00240 -0.00253 -0.04211 -0.04440 -3.06844 D54 1.04131 0.00078 0.00052 0.00187 0.00217 1.04348 D55 -3.07987 -0.00016 -0.00139 -0.02637 -0.02777 -3.10765 D56 1.23676 -0.00242 -0.00255 -0.04539 -0.04769 1.18907 D57 -0.98107 0.00076 0.00051 -0.00140 -0.00112 -0.98219 D58 -1.04721 -0.00046 0.00120 0.00631 0.00756 -1.03965 D59 0.91929 0.00180 0.00236 0.02534 0.02748 0.94677 D60 3.13720 -0.00139 -0.00070 -0.01869 -0.01913 3.11807 D61 3.08006 0.00016 0.00139 0.02635 0.02774 3.10780 D62 -1.23663 0.00242 0.00255 0.04537 0.04767 -1.18897 D63 0.98128 -0.00076 -0.00051 0.00134 0.00106 0.98234 D64 1.05768 0.00014 0.00137 0.02306 0.02445 1.08213 D65 3.02417 0.00240 0.00253 0.04209 0.04437 3.06855 D66 -1.04109 -0.00078 -0.00053 -0.00194 -0.00224 -1.04333 D67 1.05623 -0.00076 -0.00079 -0.01717 -0.01814 1.03810 D68 -1.99681 -0.00211 -0.00157 -0.09373 -0.09527 -2.09208 D69 -0.96448 -0.00167 -0.00250 -0.02697 -0.02918 -0.99367 D70 2.26565 -0.00302 -0.00327 -0.10353 -0.10632 2.15934 D71 3.12441 0.00167 0.00064 0.02210 0.02252 -3.13625 D72 0.07136 0.00031 -0.00013 -0.05446 -0.05461 0.01676 D73 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D74 -3.04740 -0.00134 -0.00080 -0.08067 -0.08196 -3.12936 D75 3.04741 0.00134 0.00080 0.08067 0.08196 3.12937 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D77 -1.05620 0.00075 0.00079 0.01712 0.01809 -1.03811 D78 0.96445 0.00167 0.00250 0.02696 0.02918 0.99362 D79 -3.12447 -0.00166 -0.00064 -0.02209 -0.02251 3.13621 D80 1.99689 0.00211 0.00157 0.09368 0.09522 2.09211 D81 -2.26565 0.00302 0.00327 0.10352 0.10631 -2.15935 D82 -0.07138 -0.00031 0.00014 0.05448 0.05462 -0.01676 Item Value Threshold Converged? Maximum Force 0.012703 0.000450 NO RMS Force 0.002215 0.000300 NO Maximum Displacement 0.197271 0.001800 NO RMS Displacement 0.036538 0.001200 NO Predicted change in Energy=-2.638791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311216 -0.000224 0.348003 2 6 0 0.420087 0.776300 -0.820806 3 6 0 0.420018 -0.775765 -0.821370 4 1 0 3.342646 -0.000211 -0.032979 5 1 0 2.210324 -0.000513 1.442018 6 1 0 0.470838 1.241893 -1.822514 7 1 0 0.470925 -1.240649 -1.823398 8 8 0 1.655812 -1.161638 -0.188844 9 8 0 1.656028 1.161597 -0.188237 10 6 0 -0.728071 -0.772669 1.428975 11 6 0 -0.727992 0.771492 1.429628 12 6 0 -0.806476 1.301579 -0.019884 13 6 0 -2.014202 0.672283 -0.687718 14 6 0 -2.014284 -0.671434 -0.688300 15 6 0 -0.806672 -1.301497 -0.020999 16 1 0 0.189755 -1.160853 1.912743 17 1 0 -1.574243 1.166180 2.015521 18 1 0 -0.831251 2.408427 -0.026924 19 1 0 -2.774482 1.305086 -1.119957 20 1 0 -2.774652 -1.303765 -1.121079 21 1 0 -0.831687 -2.408332 -0.029011 22 1 0 0.189829 1.159179 1.913793 23 1 0 -1.574305 -1.167783 2.014594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354883 0.000000 3 C 2.354894 1.552065 0.000000 4 H 1.099543 3.124898 3.124867 0.000000 5 H 1.098658 2.988103 2.988166 1.859508 0.000000 6 H 3.104994 1.105790 2.252957 3.604516 3.902122 7 H 3.104884 2.252967 1.105788 3.604312 3.902101 8 O 1.437583 2.383694 1.440893 2.053927 2.077356 9 O 1.437586 1.440884 2.383683 2.053919 2.077373 10 C 3.316992 2.962953 2.526296 4.393715 3.038184 11 C 3.316963 2.526373 2.962924 4.393726 3.038066 12 C 3.398534 1.556230 2.542051 4.348567 3.596343 13 C 4.498246 2.440142 2.835513 5.438450 4.778603 14 C 4.498266 2.835429 2.440168 5.438445 4.778672 15 C 3.398632 2.542021 1.556200 4.348601 3.596560 16 H 2.880290 3.358260 2.770684 3.882479 2.377114 17 H 4.386104 3.489142 3.974440 5.452762 4.001628 18 H 3.977093 2.204526 3.512250 4.819023 4.148730 19 H 5.451886 3.251827 3.824124 6.348588 5.754702 20 H 5.451924 3.824029 3.251850 6.348586 5.754818 21 H 3.977307 3.512231 2.204513 4.819141 4.149139 22 H 2.880311 2.770857 3.358290 3.882571 2.376942 23 H 4.386114 3.974488 3.489083 5.452723 4.001722 6 7 8 9 10 6 H 0.000000 7 H 2.482542 0.000000 8 O 3.138471 2.020387 0.000000 9 O 2.020392 3.138312 2.323235 0.000000 10 C 4.008494 3.497789 2.907152 3.469969 0.000000 11 C 3.497842 4.008527 3.469721 2.907442 1.544161 12 C 2.210106 3.368581 3.486954 2.472218 2.531372 13 C 2.790635 3.335406 4.132933 3.736240 2.867474 14 C 3.335130 2.790827 3.736222 4.132948 2.479405 15 C 3.368430 2.210113 2.472157 3.487075 1.545400 16 H 4.450207 3.747556 2.562419 3.458012 1.107756 17 H 4.349552 4.971200 4.550957 3.910399 2.195262 18 H 2.506070 4.270684 4.353971 2.786963 3.499951 19 H 3.321097 4.184288 5.155502 4.529692 3.873231 20 H 4.183969 3.321296 4.529710 5.155495 3.312603 21 H 4.270523 2.506014 2.787013 4.354133 2.193594 22 H 3.747772 4.450256 3.457799 2.562864 2.193085 23 H 4.971171 4.349535 3.910094 4.551212 1.102351 11 12 13 14 15 11 C 0.000000 12 C 1.545392 0.000000 13 C 2.479381 1.516778 0.000000 14 C 2.867438 2.407979 1.343718 0.000000 15 C 2.531361 2.603076 2.407997 1.516772 0.000000 16 H 2.193084 3.284981 3.870428 3.444234 2.179910 17 H 1.102357 2.179604 2.782983 3.298653 3.290289 18 H 2.193573 1.107148 2.202321 3.364897 3.710010 19 H 3.312586 2.254600 1.079489 2.161217 3.445904 20 H 3.873192 3.445891 2.161216 1.079490 2.254579 21 H 3.499951 3.710008 3.364881 2.202274 1.107147 22 H 1.107751 2.179910 3.444223 3.870420 3.285020 23 H 2.195272 3.290351 3.298763 2.783088 2.179627 16 17 18 19 20 16 H 0.000000 17 H 2.921872 0.000000 18 H 4.188618 2.503357 0.000000 19 H 4.905592 3.360222 2.487615 0.000000 20 H 4.244080 4.168917 4.330630 2.608851 0.000000 21 H 2.523877 4.184332 4.816760 4.330599 2.487528 22 H 2.320032 1.767017 2.523808 4.244063 4.905577 23 H 1.767012 2.333963 4.184400 4.169042 3.360322 21 22 23 21 H 0.000000 22 H 4.188689 0.000000 23 H 2.503350 2.921829 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 2.325049 -0.000020 0.291372 2 6 0 0.413004 0.776125 -0.843156 3 6 0 0.413001 -0.775940 -0.843329 4 1 0 3.349402 -0.000057 -0.108246 5 1 0 2.244007 -0.000039 1.387037 6 1 0 0.445564 1.241468 -1.845736 7 1 0 0.445757 -1.241074 -1.845998 8 8 0 1.660077 -1.161599 -0.233214 9 8 0 1.660190 1.161636 -0.233193 10 6 0 -0.694103 -0.772330 1.427459 11 6 0 -0.694089 0.771831 1.427723 12 6 0 -0.798864 1.301550 -0.020260 13 6 0 -2.018467 0.672032 -0.665932 14 6 0 -2.018494 -0.671685 -0.666176 15 6 0 -0.798952 -1.301526 -0.020719 16 1 0 0.232361 -1.160352 1.894606 17 1 0 -1.529599 1.166628 2.028763 18 1 0 -0.823817 2.408395 -0.027127 19 1 0 -2.786490 1.304692 -1.084476 20 1 0 -2.786552 -1.304159 -1.084941 21 1 0 -0.824054 -2.408365 -0.027999 22 1 0 0.232340 1.159680 1.895072 23 1 0 -1.529563 -1.167335 2.028421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964830 1.1852313 1.0811156 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.2005033609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000068 0.007982 -0.000012 Ang= 0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113339100456 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9970 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 0.000336189 0.000001160 0.000789986 2 6 -0.001553730 0.002810540 0.000121458 3 6 -0.001546258 -0.002806853 0.000113331 4 1 0.000496260 0.000000141 0.000229723 5 1 -0.000170234 0.000000201 0.000206425 6 1 0.000513504 -0.000755729 -0.001090941 7 1 0.000510407 0.000758179 -0.001091759 8 8 0.001765679 -0.000508959 0.000006550 9 8 0.001762644 0.000507353 0.000009621 10 6 0.000899305 0.000610961 0.002669668 11 6 0.000898989 -0.000613454 0.002671974 12 6 -0.000065482 0.000788941 -0.001821214 13 6 -0.000849257 -0.001989308 -0.000761014 14 6 -0.000855291 0.001991447 -0.000759421 15 6 -0.000073555 -0.000793115 -0.001811391 16 1 -0.000688170 0.000107292 -0.000774917 17 1 -0.000764352 -0.000438220 0.000214898 18 1 0.000050172 0.000121994 -0.000429914 19 1 0.000367164 0.000040169 0.001247453 20 1 0.000366687 -0.000040670 0.001246528 21 1 0.000052798 -0.000123474 -0.000426893 22 1 -0.000687106 -0.000106887 -0.000774703 23 1 -0.000766362 0.000438289 0.000214550 ------------------------------------------------------------------- Cartesian Forces: Max 0.002810540 RMS 0.001043527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123390 RMS 0.000541506 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 Update second derivatives using D2CorX and points 3 4 DE= -2.84D-03 DEPred=-2.64D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.4270D+00 9.7886D-01 Trust test= 1.08D+00 RLast= 3.26D-01 DXMaxT set to 9.79D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00669 0.01146 0.01453 0.01845 Eigenvalues --- 0.02027 0.02067 0.02791 0.03138 0.03662 Eigenvalues --- 0.03987 0.03998 0.04395 0.04739 0.04950 Eigenvalues --- 0.05046 0.05320 0.05537 0.06603 0.06896 Eigenvalues --- 0.07311 0.07727 0.07912 0.07919 0.08203 Eigenvalues --- 0.08469 0.08694 0.09546 0.10048 0.10049 Eigenvalues --- 0.11564 0.11927 0.11972 0.15082 0.15938 Eigenvalues --- 0.15998 0.16768 0.19097 0.21061 0.22960 Eigenvalues --- 0.25561 0.26548 0.27033 0.29799 0.30143 Eigenvalues --- 0.32478 0.32562 0.33332 0.33370 0.33720 Eigenvalues --- 0.33792 0.33835 0.33888 0.34195 0.34461 Eigenvalues --- 0.35656 0.35759 0.36016 0.36441 0.36549 Eigenvalues --- 0.39040 0.42364 0.50480 RFO step: Lambda=-2.66944745D-04 EMin= 4.26347494D-03 Quartic linear search produced a step of 0.24645. Iteration 1 RMS(Cart)= 0.01601290 RMS(Int)= 0.00024258 Iteration 2 RMS(Cart)= 0.00025629 RMS(Int)= 0.00011516 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07783 0.00039 -0.00004 0.00143 0.00139 2.07922 R2 2.07616 0.00022 -0.00017 0.00093 0.00076 2.07692 R3 2.71664 0.00102 -0.00128 0.00243 0.00113 2.71777 R4 2.71664 0.00101 -0.00127 0.00242 0.00113 2.71777 R5 2.93298 0.00151 0.00264 0.00611 0.00864 2.94162 R6 2.08964 0.00069 0.00279 0.00066 0.00345 2.09308 R7 2.72288 0.00199 0.00138 0.00494 0.00633 2.72920 R8 2.94085 0.00092 0.00257 -0.01017 -0.00764 2.93321 R9 2.08964 0.00069 0.00278 0.00066 0.00345 2.09308 R10 2.72289 0.00200 0.00137 0.00495 0.00633 2.72922 R11 2.94079 0.00093 0.00255 -0.01002 -0.00751 2.93328 R12 2.91804 -0.00066 -0.00035 0.00014 -0.00023 2.91781 R13 2.92038 0.00212 0.00092 0.00935 0.01026 2.93065 R14 2.09336 -0.00095 -0.00114 -0.00285 -0.00399 2.08937 R15 2.08314 0.00055 -0.00044 0.00231 0.00188 2.08502 R16 2.92037 0.00212 0.00092 0.00936 0.01027 2.93064 R17 2.08315 0.00054 -0.00044 0.00231 0.00187 2.08502 R18 2.09335 -0.00095 -0.00114 -0.00284 -0.00399 2.08936 R19 2.86630 0.00045 0.00388 -0.00111 0.00283 2.86913 R20 2.09221 0.00012 0.00184 -0.00073 0.00111 2.09331 R21 2.53926 -0.00127 -0.00018 -0.00386 -0.00389 2.53537 R22 2.03994 -0.00073 -0.00090 -0.00198 -0.00287 2.03706 R23 2.86628 0.00046 0.00387 -0.00110 0.00284 2.86912 R24 2.03994 -0.00073 -0.00089 -0.00198 -0.00287 2.03707 R25 2.09221 0.00013 0.00183 -0.00072 0.00111 2.09332 A1 2.01659 -0.00012 0.00025 -0.00109 -0.00084 2.01574 A2 1.87369 0.00001 -0.00071 0.00167 0.00101 1.87469 A3 1.87367 0.00001 -0.00071 0.00166 0.00100 1.87467 A4 1.90687 0.00004 0.00009 0.00040 0.00052 1.90738 A5 1.90689 0.00004 0.00009 0.00040 0.00052 1.90740 A6 1.88162 0.00003 0.00106 -0.00325 -0.00235 1.87926 A7 2.00504 -0.00070 -0.00829 -0.00621 -0.01449 1.99055 A8 1.84170 -0.00017 -0.00072 -0.00191 -0.00265 1.83904 A9 1.91525 -0.00026 -0.00027 -0.00015 -0.00048 1.91477 A10 1.81907 0.00008 -0.00243 0.00321 0.00053 1.81961 A11 1.93935 0.00072 0.01017 0.00448 0.01469 1.95405 A12 1.93892 0.00033 0.00115 0.00049 0.00167 1.94058 A13 2.00505 -0.00070 -0.00829 -0.00623 -0.01452 1.99054 A14 1.84170 -0.00017 -0.00071 -0.00192 -0.00266 1.83904 A15 1.91525 -0.00026 -0.00027 -0.00015 -0.00048 1.91476 A16 1.81906 0.00008 -0.00242 0.00322 0.00056 1.81962 A17 1.93940 0.00072 0.01017 0.00447 0.01469 1.95409 A18 1.93886 0.00034 0.00113 0.00052 0.00168 1.94055 A19 1.91621 0.00011 -0.00052 0.00056 -0.00014 1.91607 A20 1.91621 0.00012 -0.00052 0.00056 -0.00013 1.91607 A21 1.92047 -0.00001 0.00048 -0.00147 -0.00108 1.91940 A22 1.92858 0.00030 0.00268 0.00149 0.00418 1.93276 A23 1.93718 -0.00044 -0.00233 -0.00387 -0.00620 1.93098 A24 1.90919 -0.00032 0.00088 -0.00268 -0.00179 1.90740 A25 1.91425 0.00027 -0.00352 0.00322 -0.00031 1.91394 A26 1.85297 0.00020 0.00191 0.00348 0.00540 1.85837 A27 1.92049 -0.00001 0.00047 -0.00147 -0.00109 1.91941 A28 1.93716 -0.00044 -0.00233 -0.00386 -0.00620 1.93096 A29 1.92858 0.00030 0.00268 0.00148 0.00418 1.93276 A30 1.91422 0.00027 -0.00352 0.00323 -0.00030 1.91392 A31 1.90920 -0.00032 0.00088 -0.00267 -0.00179 1.90741 A32 1.85297 0.00020 0.00191 0.00347 0.00539 1.85837 A33 1.90384 0.00011 0.00309 -0.00103 0.00224 1.90607 A34 1.83478 0.00062 0.00715 0.00485 0.01208 1.84686 A35 1.93030 -0.00019 0.00522 -0.00470 0.00048 1.93078 A36 1.88715 -0.00075 -0.00992 -0.00267 -0.01274 1.87441 A37 1.92839 0.00016 -0.00303 0.00487 0.00164 1.93003 A38 1.97595 0.00006 -0.00172 -0.00140 -0.00344 1.97251 A39 1.99888 0.00031 -0.00003 0.00063 0.00047 1.99935 A40 2.08734 -0.00074 -0.00114 -0.00403 -0.00567 2.08168 A41 2.19690 0.00043 0.00209 0.00351 0.00511 2.20201 A42 1.99891 0.00031 -0.00003 0.00061 0.00044 1.99936 A43 2.19689 0.00043 0.00209 0.00352 0.00511 2.20200 A44 2.08732 -0.00073 -0.00114 -0.00402 -0.00565 2.08167 A45 1.90377 0.00011 0.00310 -0.00101 0.00226 1.90603 A46 1.83484 0.00062 0.00714 0.00482 0.01203 1.84687 A47 1.93031 -0.00019 0.00521 -0.00468 0.00049 1.93080 A48 1.88718 -0.00075 -0.00992 -0.00269 -0.01276 1.87442 A49 1.92841 0.00016 -0.00303 0.00486 0.00162 1.93003 A50 1.97589 0.00006 -0.00171 -0.00136 -0.00339 1.97250 D1 -2.23191 -0.00038 -0.00532 -0.02486 -0.03015 -2.26205 D2 1.85231 -0.00026 -0.00521 -0.02487 -0.03010 1.82221 D3 -0.21816 -0.00035 -0.00597 -0.02370 -0.02966 -0.24781 D4 2.23204 0.00038 0.00531 0.02481 0.03009 2.26214 D5 -1.85217 0.00026 0.00520 0.02482 0.03004 -1.82213 D6 0.21829 0.00035 0.00596 0.02365 0.02960 0.24788 D7 0.00020 0.00000 -0.00003 -0.00007 -0.00010 0.00010 D8 1.99336 -0.00037 -0.00793 -0.00056 -0.00840 1.98496 D9 -2.19961 -0.00021 -0.00714 -0.00112 -0.00818 -2.20779 D10 -1.99298 0.00037 0.00789 0.00042 0.00821 -1.98476 D11 0.00019 0.00000 -0.00001 -0.00007 -0.00009 0.00010 D12 2.09040 0.00016 0.00078 -0.00063 0.00014 2.09054 D13 2.19994 0.00021 0.00708 0.00100 0.00801 2.20794 D14 -2.09009 -0.00016 -0.00082 0.00051 -0.00029 -2.09038 D15 0.00013 0.00000 -0.00003 -0.00005 -0.00007 0.00005 D16 -0.13292 -0.00020 -0.00348 -0.01443 -0.01787 -0.15078 D17 -2.25158 0.00064 0.00758 -0.00802 -0.00044 -2.25202 D18 1.94167 -0.00043 -0.00362 -0.01548 -0.01914 1.92253 D19 1.03640 0.00011 -0.00229 0.00258 0.00029 1.03669 D20 -0.98389 0.00061 0.00409 0.00365 0.00776 -0.97613 D21 -3.12249 0.00026 -0.00082 0.00497 0.00412 -3.11837 D22 -3.01017 -0.00047 -0.00567 -0.00229 -0.00798 -3.01815 D23 1.25273 0.00003 0.00072 -0.00122 -0.00051 1.25221 D24 -0.88586 -0.00032 -0.00419 0.00010 -0.00416 -0.89002 D25 -0.99344 0.00028 -0.00193 0.00471 0.00285 -0.99059 D26 -3.01373 0.00077 0.00446 0.00578 0.01032 -3.00341 D27 1.13086 0.00042 -0.00046 0.00710 0.00667 1.13754 D28 0.13261 0.00020 0.00350 0.01455 0.01801 0.15061 D29 2.25128 -0.00064 -0.00755 0.00811 0.00057 2.25185 D30 -1.94195 0.00043 0.00364 0.01559 0.01927 -1.92268 D31 -1.03661 -0.00011 0.00233 -0.00249 -0.00016 -1.03677 D32 0.98371 -0.00061 -0.00405 -0.00359 -0.00767 0.97604 D33 3.12228 -0.00026 0.00086 -0.00488 -0.00399 3.11829 D34 3.00990 0.00047 0.00571 0.00242 0.00815 3.01805 D35 -1.25297 -0.00003 -0.00068 0.00132 0.00065 -1.25232 D36 0.88560 0.00032 0.00424 0.00003 0.00433 0.88993 D37 0.99319 -0.00028 0.00197 -0.00462 -0.00272 0.99048 D38 3.01351 -0.00077 -0.00441 -0.00572 -0.01022 3.00329 D39 -1.13110 -0.00042 0.00050 -0.00701 -0.00654 -1.13764 D40 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D41 2.12207 0.00004 -0.00571 0.00055 -0.00515 2.11692 D42 -2.11023 0.00021 -0.00311 0.00338 0.00027 -2.10995 D43 2.11011 -0.00021 0.00311 -0.00330 -0.00020 2.10991 D44 -2.05096 -0.00017 -0.00260 -0.00279 -0.00538 -2.05635 D45 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D46 -2.12219 -0.00004 0.00572 -0.00047 0.00524 -2.11695 D47 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D48 2.05081 0.00017 0.00261 0.00288 0.00548 2.05628 D49 1.03978 0.00026 -0.00187 0.00167 -0.00020 1.03957 D50 -0.94669 -0.00014 -0.00677 -0.00207 -0.00879 -0.95548 D51 -3.11795 0.00020 0.00470 -0.00171 0.00293 -3.11502 D52 -1.08197 0.00010 -0.00604 0.00249 -0.00355 -1.08552 D53 -3.06844 -0.00029 -0.01094 -0.00125 -0.01214 -3.08057 D54 1.04348 0.00004 0.00053 -0.00090 -0.00042 1.04307 D55 -3.10765 -0.00012 -0.00685 -0.00200 -0.00885 -3.11650 D56 1.18907 -0.00051 -0.01175 -0.00574 -0.01743 1.17164 D57 -0.98219 -0.00018 -0.00028 -0.00539 -0.00571 -0.98791 D58 -1.03965 -0.00026 0.00186 -0.00179 0.00009 -1.03957 D59 0.94677 0.00014 0.00677 0.00200 0.00872 0.95548 D60 3.11807 -0.00020 -0.00471 0.00163 -0.00303 3.11504 D61 3.10780 0.00012 0.00684 0.00188 0.00872 3.11652 D62 -1.18897 0.00051 0.01175 0.00566 0.01735 -1.17161 D63 0.98234 0.00018 0.00026 0.00529 0.00560 0.98795 D64 1.08213 -0.00010 0.00603 -0.00261 0.00342 1.08555 D65 3.06855 0.00030 0.01094 0.00118 0.01205 3.08060 D66 -1.04333 -0.00004 -0.00055 0.00080 0.00030 -1.04303 D67 1.03810 -0.00029 -0.00447 -0.00347 -0.00802 1.03007 D68 -2.09208 -0.00050 -0.02348 -0.01360 -0.03702 -2.12911 D69 -0.99367 -0.00037 -0.00719 -0.00348 -0.01061 -1.00428 D70 2.15934 -0.00059 -0.02620 -0.01360 -0.03961 2.11973 D71 -3.13625 -0.00007 0.00555 -0.00684 -0.00140 -3.13765 D72 0.01676 -0.00029 -0.01346 -0.01696 -0.03040 -0.01364 D73 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D74 -3.12936 -0.00022 -0.02020 -0.01078 -0.03123 3.12260 D75 3.12937 0.00022 0.02020 0.01077 0.03122 -3.12260 D76 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D77 -1.03811 0.00029 0.00446 0.00355 0.00809 -1.03002 D78 0.99362 0.00037 0.00719 0.00354 0.01067 1.00429 D79 3.13621 0.00007 -0.00555 0.00689 0.00145 3.13766 D80 2.09211 0.00050 0.02347 0.01362 0.03703 2.12914 D81 -2.15935 0.00059 0.02620 0.01362 0.03962 -2.11973 D82 -0.01676 0.00029 0.01346 0.01696 0.03040 0.01364 Item Value Threshold Converged? Maximum Force 0.002123 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.084005 0.001800 NO RMS Displacement 0.016010 0.001200 NO Predicted change in Energy=-2.503988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305272 -0.000248 0.359768 2 6 0 0.424537 0.778611 -0.830352 3 6 0 0.424465 -0.778028 -0.830964 4 1 0 3.348181 -0.000189 0.009123 5 1 0 2.173044 -0.000616 1.450843 6 1 0 0.483971 1.230395 -1.839889 7 1 0 0.483955 -1.229013 -1.840854 8 8 0 1.664179 -1.161119 -0.196781 9 8 0 1.664341 1.161086 -0.196001 10 6 0 -0.723088 -0.772595 1.423256 11 6 0 -0.722977 0.771445 1.423887 12 6 0 -0.799114 1.301796 -0.031449 13 6 0 -2.017874 0.671222 -0.681192 14 6 0 -2.017976 -0.670439 -0.681735 15 6 0 -0.799310 -1.301731 -0.032519 16 1 0 0.190758 -1.164381 1.906829 17 1 0 -1.576075 1.160122 2.005720 18 1 0 -0.827150 2.409131 -0.041429 19 1 0 -2.793469 1.307573 -1.075560 20 1 0 -2.793666 -1.306352 -1.076626 21 1 0 -0.827525 -2.409055 -0.043420 22 1 0 0.190903 1.162706 1.907811 23 1 0 -1.576218 -1.161638 2.004788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.358002 0.000000 3 C 2.358012 1.556639 0.000000 4 H 1.100278 3.139896 3.139889 0.000000 5 H 1.099058 2.977973 2.978010 1.859974 0.000000 6 H 3.109680 1.107613 2.248384 3.624484 3.898368 7 H 3.109629 2.248377 1.107612 3.624392 3.898364 8 O 1.438183 2.387610 1.444243 2.055729 2.078551 9 O 1.438182 1.444231 2.387601 2.055712 2.078564 10 C 3.301286 2.966822 2.529509 4.378540 2.997381 11 C 3.301235 2.529512 2.966790 4.378505 2.997290 12 C 3.389038 1.552189 2.542054 4.347053 3.567519 13 C 4.497117 2.449316 2.843902 5.451778 4.749814 14 C 4.497150 2.843888 2.449359 5.451804 4.749863 15 C 3.389126 2.542078 1.552226 4.347118 3.567653 16 H 2.867015 3.364822 2.774779 3.863412 2.343444 17 H 4.372696 3.491604 3.975596 5.438843 3.963722 18 H 3.972169 2.201752 3.513955 4.820868 4.127338 19 H 5.455980 3.270395 3.842480 6.372334 5.723663 20 H 5.456034 3.842467 3.270450 6.372379 5.723745 21 H 3.972320 3.513991 2.201807 4.820988 4.127567 22 H 2.866959 2.774824 3.364801 3.863385 2.343293 23 H 4.372743 3.975627 3.491616 5.438874 3.963810 6 7 8 9 10 6 H 0.000000 7 H 2.459409 0.000000 8 O 3.132417 2.024972 0.000000 9 O 2.024956 3.132320 2.322206 0.000000 10 C 4.014608 3.509941 2.911101 3.472886 0.000000 11 C 3.509928 4.014605 3.472734 2.911211 1.544041 12 C 2.218527 3.365295 3.487277 2.472952 2.534767 13 C 2.813268 3.348860 4.141213 3.746210 2.861780 14 C 3.348765 2.813401 3.746226 4.141242 2.473492 15 C 3.365272 2.218588 2.472960 3.487373 1.550831 16 H 4.456324 3.759690 2.568298 3.464266 1.105645 17 H 4.363191 4.974718 4.553945 3.917636 2.191403 18 H 2.518514 4.265328 4.356321 2.790884 3.504213 19 H 3.366269 4.214434 5.170814 4.546114 3.854564 20 H 4.214329 3.366427 4.546163 5.170840 3.289620 21 H 4.265316 2.518581 2.790959 4.356442 2.200010 22 H 3.759751 4.456309 3.464103 2.568472 2.194439 23 H 4.974711 4.363235 3.917534 4.554091 1.103343 11 12 13 14 15 11 C 0.000000 12 C 1.550829 0.000000 13 C 2.473491 1.518277 0.000000 14 C 2.861765 2.407947 1.341662 0.000000 15 C 2.534759 2.603527 2.407949 1.518274 0.000000 16 H 2.194440 3.289193 3.865921 3.438480 2.181781 17 H 1.103347 2.184901 2.766533 3.281561 3.289149 18 H 2.200004 1.107734 2.201692 3.363303 3.710976 19 H 3.289620 2.251145 1.077968 2.160791 3.445732 20 H 3.854550 3.445732 2.160792 1.077970 2.251141 21 H 3.504211 3.710979 3.363300 2.201682 1.107737 22 H 1.105642 2.181790 3.438486 3.865917 3.289202 23 H 2.191410 3.289173 3.281605 2.766557 2.184910 16 17 18 19 20 16 H 0.000000 17 H 2.921436 0.000000 18 H 4.195453 2.512315 0.000000 19 H 4.889868 3.316334 2.479771 0.000000 20 H 4.222315 4.131208 4.329392 2.613926 0.000000 21 H 2.527763 4.183099 4.818186 4.329384 2.479753 22 H 2.327087 1.769690 2.527754 4.222317 4.889863 23 H 1.769691 2.321761 4.183121 4.131253 3.316359 21 22 23 21 H 0.000000 22 H 4.195470 0.000000 23 H 2.512319 2.921420 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 2.316198 -0.000039 0.310262 2 6 0 0.416099 0.778387 -0.848983 3 6 0 0.416082 -0.778252 -0.849120 4 1 0 3.353196 -0.000048 -0.057498 5 1 0 2.201944 -0.000079 1.403365 6 1 0 0.458892 1.229865 -1.859499 7 1 0 0.458964 -1.229544 -1.859714 8 8 0 1.666081 -1.161104 -0.235307 9 8 0 1.666159 1.161102 -0.235238 10 6 0 -0.694217 -0.772174 1.423679 11 6 0 -0.694161 0.771867 1.423838 12 6 0 -0.794261 1.301770 -0.030209 13 6 0 -2.023522 0.670953 -0.659615 14 6 0 -2.023576 -0.670709 -0.659748 15 6 0 -0.794364 -1.301757 -0.030483 16 1 0 0.227480 -1.163778 1.892267 17 1 0 -1.537584 1.160690 2.019513 18 1 0 -0.822504 2.409101 -0.040065 19 1 0 -2.805529 1.307154 -1.041360 20 1 0 -2.805633 -1.306772 -1.041625 21 1 0 -0.822708 -2.409085 -0.040580 22 1 0 0.227543 1.163309 1.892537 23 1 0 -1.537645 -1.161071 2.019291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9981531 1.1839861 1.0797003 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0961364343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000615 0.000002 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113595628495 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9970 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 -0.000365167 0.000000103 0.000249553 2 6 0.000713031 0.000022632 0.000025220 3 6 0.000704386 -0.000031530 0.000036161 4 1 -0.000167910 -0.000000706 0.000154470 5 1 -0.000078225 0.000000343 0.000035802 6 1 0.000037928 -0.000063314 0.000503089 7 1 0.000034914 0.000061610 0.000506447 8 8 0.000298005 0.000107753 -0.000871396 9 8 0.000302178 -0.000106019 -0.000866390 10 6 0.000384084 0.000040749 0.000252443 11 6 0.000380180 -0.000041385 0.000255867 12 6 -0.001289288 0.000652007 0.000230046 13 6 0.000185698 0.000294683 0.000241781 14 6 0.000188087 -0.000295399 0.000237838 15 6 -0.001277212 -0.000646466 0.000222311 16 1 -0.000219529 -0.000063778 -0.000307250 17 1 -0.000091075 -0.000032365 -0.000155181 18 1 0.000222234 -0.000238748 -0.000098019 19 1 0.000061386 0.000207923 -0.000045590 20 1 0.000061703 -0.000207168 -0.000045257 21 1 0.000225634 0.000242010 -0.000099133 22 1 -0.000218795 0.000064451 -0.000307685 23 1 -0.000092248 0.000032613 -0.000155126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289288 RMS 0.000365390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000719723 RMS 0.000157075 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 3 4 5 DE= -2.57D-04 DEPred=-2.50D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.6462D+00 4.4046D-01 Trust test= 1.02D+00 RLast= 1.47D-01 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00427 0.00671 0.00961 0.01573 0.01845 Eigenvalues --- 0.02013 0.02072 0.02773 0.03145 0.03664 Eigenvalues --- 0.03990 0.04279 0.04425 0.04745 0.04958 Eigenvalues --- 0.05060 0.05318 0.05516 0.06890 0.06899 Eigenvalues --- 0.07328 0.07729 0.07886 0.07938 0.08229 Eigenvalues --- 0.08435 0.08843 0.09396 0.10004 0.10052 Eigenvalues --- 0.11549 0.11810 0.11957 0.15113 0.15786 Eigenvalues --- 0.15996 0.16725 0.19076 0.21010 0.22915 Eigenvalues --- 0.25231 0.26412 0.27032 0.29878 0.30136 Eigenvalues --- 0.32312 0.32562 0.33332 0.33385 0.33730 Eigenvalues --- 0.33817 0.33840 0.33888 0.34256 0.34461 Eigenvalues --- 0.35759 0.35781 0.36045 0.36397 0.36561 Eigenvalues --- 0.39006 0.43224 0.50819 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.12304409D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03239 -0.03239 Iteration 1 RMS(Cart)= 0.00454601 RMS(Int)= 0.00002556 Iteration 2 RMS(Cart)= 0.00003008 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 -0.00021 0.00005 -0.00057 -0.00053 2.07870 R2 2.07692 0.00004 0.00002 0.00018 0.00020 2.07712 R3 2.71777 -0.00012 0.00004 -0.00013 -0.00010 2.71767 R4 2.71777 -0.00012 0.00004 -0.00013 -0.00010 2.71767 R5 2.94162 0.00014 0.00028 -0.00005 0.00023 2.94185 R6 2.09308 -0.00048 0.00011 -0.00146 -0.00134 2.09174 R7 2.72920 -0.00029 0.00020 -0.00057 -0.00037 2.72883 R8 2.93321 0.00072 -0.00025 0.00452 0.00427 2.93748 R9 2.09308 -0.00048 0.00011 -0.00146 -0.00135 2.09173 R10 2.72922 -0.00030 0.00021 -0.00059 -0.00038 2.72884 R11 2.93328 0.00070 -0.00024 0.00438 0.00414 2.93742 R12 2.91781 0.00017 -0.00001 0.00071 0.00069 2.91851 R13 2.93065 -0.00013 0.00033 -0.00011 0.00023 2.93087 R14 2.08937 -0.00029 -0.00013 -0.00108 -0.00121 2.08816 R15 2.08502 -0.00002 0.00006 0.00004 0.00010 2.08512 R16 2.93064 -0.00013 0.00033 -0.00011 0.00022 2.93087 R17 2.08502 -0.00002 0.00006 0.00004 0.00010 2.08512 R18 2.08936 -0.00029 -0.00013 -0.00108 -0.00121 2.08815 R19 2.86913 -0.00027 0.00009 -0.00091 -0.00081 2.86831 R20 2.09331 -0.00024 0.00004 -0.00081 -0.00078 2.09254 R21 2.53537 0.00053 -0.00013 0.00102 0.00090 2.53627 R22 2.03706 0.00010 -0.00009 0.00017 0.00007 2.03714 R23 2.86912 -0.00027 0.00009 -0.00091 -0.00081 2.86831 R24 2.03707 0.00009 -0.00009 0.00016 0.00007 2.03714 R25 2.09332 -0.00025 0.00004 -0.00082 -0.00079 2.09253 A1 2.01574 -0.00001 -0.00003 -0.00006 -0.00009 2.01566 A2 1.87469 -0.00009 0.00003 -0.00049 -0.00045 1.87425 A3 1.87467 -0.00009 0.00003 -0.00048 -0.00044 1.87423 A4 1.90738 0.00005 0.00002 0.00089 0.00092 1.90830 A5 1.90740 0.00005 0.00002 0.00089 0.00092 1.90832 A6 1.87926 0.00010 -0.00008 -0.00085 -0.00099 1.87828 A7 1.99055 0.00004 -0.00047 -0.00021 -0.00068 1.98987 A8 1.83904 0.00000 -0.00009 -0.00024 -0.00034 1.83870 A9 1.91477 -0.00003 -0.00002 0.00014 0.00012 1.91489 A10 1.81961 -0.00015 0.00002 -0.00171 -0.00169 1.81792 A11 1.95405 -0.00007 0.00048 -0.00060 -0.00013 1.95392 A12 1.94058 0.00022 0.00005 0.00272 0.00278 1.94337 A13 1.99054 0.00004 -0.00047 -0.00020 -0.00067 1.98987 A14 1.83904 0.00000 -0.00009 -0.00023 -0.00033 1.83871 A15 1.91476 -0.00003 -0.00002 0.00015 0.00014 1.91490 A16 1.81962 -0.00015 0.00002 -0.00171 -0.00169 1.81793 A17 1.95409 -0.00007 0.00048 -0.00063 -0.00016 1.95393 A18 1.94055 0.00022 0.00005 0.00272 0.00279 1.94333 A19 1.91607 -0.00008 0.00000 -0.00185 -0.00192 1.91415 A20 1.91607 -0.00008 0.00000 -0.00185 -0.00192 1.91415 A21 1.91940 0.00007 -0.00003 0.00058 0.00054 1.91994 A22 1.93276 0.00014 0.00014 0.00248 0.00261 1.93537 A23 1.93098 -0.00003 -0.00020 -0.00116 -0.00137 1.92961 A24 1.90740 -0.00018 -0.00006 -0.00157 -0.00163 1.90576 A25 1.91394 -0.00007 -0.00001 -0.00169 -0.00170 1.91224 A26 1.85837 0.00007 0.00017 0.00134 0.00151 1.85988 A27 1.91941 0.00007 -0.00004 0.00056 0.00053 1.91993 A28 1.93096 -0.00003 -0.00020 -0.00115 -0.00135 1.92961 A29 1.93276 0.00013 0.00014 0.00247 0.00261 1.93537 A30 1.91392 -0.00007 -0.00001 -0.00167 -0.00169 1.91224 A31 1.90741 -0.00017 -0.00006 -0.00159 -0.00165 1.90577 A32 1.85837 0.00007 0.00017 0.00134 0.00151 1.85988 A33 1.90607 -0.00013 0.00007 -0.00131 -0.00124 1.90484 A34 1.84686 0.00008 0.00039 0.00016 0.00055 1.84741 A35 1.93078 -0.00008 0.00002 -0.00200 -0.00199 1.92879 A36 1.87441 -0.00004 -0.00041 -0.00038 -0.00080 1.87362 A37 1.93003 0.00012 0.00005 0.00164 0.00169 1.93172 A38 1.97251 0.00004 -0.00011 0.00177 0.00166 1.97418 A39 1.99935 0.00003 0.00002 0.00067 0.00068 2.00003 A40 2.08168 -0.00021 -0.00018 -0.00175 -0.00194 2.07974 A41 2.20201 0.00018 0.00017 0.00109 0.00125 2.20325 A42 1.99936 0.00003 0.00001 0.00067 0.00068 2.00004 A43 2.20200 0.00017 0.00017 0.00108 0.00124 2.20325 A44 2.08167 -0.00021 -0.00018 -0.00175 -0.00194 2.07974 A45 1.90603 -0.00013 0.00007 -0.00129 -0.00121 1.90483 A46 1.84687 0.00008 0.00039 0.00016 0.00055 1.84742 A47 1.93080 -0.00009 0.00002 -0.00205 -0.00203 1.92877 A48 1.87442 -0.00004 -0.00041 -0.00037 -0.00079 1.87363 A49 1.93003 0.00012 0.00005 0.00164 0.00169 1.93172 A50 1.97250 0.00004 -0.00011 0.00178 0.00168 1.97418 D1 -2.26205 -0.00016 -0.00098 -0.01633 -0.01730 -2.27935 D2 1.82221 -0.00012 -0.00097 -0.01650 -0.01749 1.80473 D3 -0.24781 -0.00026 -0.00096 -0.01757 -0.01852 -0.26634 D4 2.26214 0.00016 0.00097 0.01629 0.01726 2.27940 D5 -1.82213 0.00012 0.00097 0.01647 0.01745 -1.80468 D6 0.24788 0.00026 0.00096 0.01753 0.01849 0.26638 D7 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D8 1.98496 -0.00016 -0.00027 -0.00235 -0.00262 1.98234 D9 -2.20779 0.00009 -0.00026 0.00082 0.00056 -2.20723 D10 -1.98476 0.00016 0.00027 0.00224 0.00251 -1.98225 D11 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D12 2.09054 0.00025 0.00000 0.00312 0.00313 2.09367 D13 2.20794 -0.00009 0.00026 -0.00091 -0.00065 2.20729 D14 -2.09038 -0.00025 -0.00001 -0.00320 -0.00321 -2.09359 D15 0.00005 0.00000 0.00000 -0.00003 -0.00004 0.00002 D16 -0.15078 -0.00015 -0.00058 -0.01057 -0.01114 -0.16193 D17 -2.25202 -0.00012 -0.00001 -0.00943 -0.00944 -2.26146 D18 1.92253 -0.00007 -0.00062 -0.00911 -0.00973 1.91281 D19 1.03669 0.00001 0.00001 0.00004 0.00005 1.03674 D20 -0.97613 0.00007 0.00025 0.00103 0.00128 -0.97485 D21 -3.11837 0.00003 0.00013 -0.00007 0.00007 -3.11830 D22 -3.01815 -0.00001 -0.00026 -0.00059 -0.00084 -3.01899 D23 1.25221 0.00005 -0.00002 0.00041 0.00039 1.25260 D24 -0.89002 0.00000 -0.00013 -0.00069 -0.00083 -0.89085 D25 -0.99059 -0.00010 0.00009 -0.00136 -0.00126 -0.99184 D26 -3.00341 -0.00004 0.00033 -0.00037 -0.00002 -3.00343 D27 1.13754 -0.00008 0.00022 -0.00147 -0.00124 1.13630 D28 0.15061 0.00015 0.00058 0.01065 0.01122 0.16184 D29 2.25185 0.00012 0.00002 0.00952 0.00953 2.26138 D30 -1.92268 0.00006 0.00062 0.00917 0.00979 -1.91289 D31 -1.03677 -0.00001 -0.00001 0.00000 0.00000 -1.03678 D32 0.97604 -0.00007 -0.00025 -0.00097 -0.00121 0.97483 D33 3.11829 -0.00002 -0.00013 0.00012 -0.00001 3.11828 D34 3.01805 0.00001 0.00026 0.00063 0.00089 3.01894 D35 -1.25232 -0.00005 0.00002 -0.00034 -0.00032 -1.25264 D36 0.88993 -0.00001 0.00014 0.00074 0.00088 0.89081 D37 0.99048 0.00010 -0.00009 0.00142 0.00132 0.99180 D38 3.00329 0.00004 -0.00033 0.00045 0.00011 3.00340 D39 -1.13764 0.00008 -0.00021 0.00153 0.00131 -1.13633 D40 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D41 2.11692 -0.00007 -0.00017 -0.00249 -0.00266 2.11426 D42 -2.10995 0.00009 0.00001 -0.00001 0.00000 -2.10995 D43 2.10991 -0.00009 -0.00001 0.00001 0.00000 2.10991 D44 -2.05635 -0.00015 -0.00017 -0.00247 -0.00265 -2.05899 D45 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D46 -2.11695 0.00007 0.00017 0.00248 0.00265 -2.11430 D47 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D48 2.05628 0.00015 0.00018 0.00249 0.00266 2.05895 D49 1.03957 0.00007 -0.00001 0.00031 0.00030 1.03987 D50 -0.95548 0.00006 -0.00028 0.00096 0.00068 -0.95480 D51 -3.11502 -0.00004 0.00009 -0.00203 -0.00194 -3.11696 D52 -1.08552 -0.00002 -0.00012 -0.00212 -0.00223 -1.08776 D53 -3.08057 -0.00004 -0.00039 -0.00146 -0.00185 -3.08243 D54 1.04307 -0.00014 -0.00001 -0.00446 -0.00447 1.03859 D55 -3.11650 0.00003 -0.00029 -0.00187 -0.00215 -3.11865 D56 1.17164 0.00002 -0.00056 -0.00121 -0.00178 1.16986 D57 -0.98791 -0.00008 -0.00019 -0.00421 -0.00439 -0.99230 D58 -1.03957 -0.00007 0.00000 -0.00026 -0.00025 -1.03982 D59 0.95548 -0.00006 0.00028 -0.00093 -0.00065 0.95484 D60 3.11504 0.00004 -0.00010 0.00205 0.00195 3.11699 D61 3.11652 -0.00003 0.00028 0.00190 0.00218 3.11870 D62 -1.17161 -0.00002 0.00056 0.00123 0.00179 -1.16983 D63 0.98795 0.00008 0.00018 0.00420 0.00439 0.99233 D64 1.08555 0.00003 0.00011 0.00215 0.00226 1.08781 D65 3.08060 0.00004 0.00039 0.00147 0.00186 3.08246 D66 -1.04303 0.00014 0.00001 0.00445 0.00446 -1.03856 D67 1.03007 -0.00004 -0.00026 -0.00075 -0.00100 1.02907 D68 -2.12911 0.00000 -0.00120 -0.00033 -0.00153 -2.13063 D69 -1.00428 0.00008 -0.00034 0.00087 0.00053 -1.00375 D70 2.11973 0.00012 -0.00128 0.00128 0.00000 2.11973 D71 -3.13765 -0.00007 -0.00005 -0.00207 -0.00211 -3.13976 D72 -0.01364 -0.00003 -0.00098 -0.00165 -0.00264 -0.01628 D73 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D74 3.12260 0.00004 -0.00101 0.00040 -0.00062 3.12198 D75 -3.12260 -0.00004 0.00101 -0.00039 0.00063 -3.12198 D76 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D77 -1.03002 0.00004 0.00026 0.00066 0.00092 -1.02910 D78 1.00429 -0.00008 0.00035 -0.00092 -0.00057 1.00372 D79 3.13766 0.00007 0.00005 0.00203 0.00208 3.13974 D80 2.12914 0.00000 0.00120 0.00028 0.00148 2.13062 D81 -2.11973 -0.00012 0.00128 -0.00129 -0.00001 -2.11974 D82 0.01364 0.00003 0.00098 0.00166 0.00264 0.01628 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.034336 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy=-2.479979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.301184 -0.000290 0.361999 2 6 0 0.425576 0.778675 -0.832582 3 6 0 0.425483 -0.778086 -0.833201 4 1 0 3.348296 -0.000235 0.025019 5 1 0 2.154874 -0.000689 1.451382 6 1 0 0.483611 1.229490 -1.841854 7 1 0 0.483499 -1.228104 -1.842823 8 8 0 1.667654 -1.160677 -0.204007 9 8 0 1.667827 1.160608 -0.203153 10 6 0 -0.720351 -0.772755 1.422785 11 6 0 -0.720284 0.771653 1.423426 12 6 0 -0.799170 1.302818 -0.031593 13 6 0 -2.018520 0.671456 -0.678451 14 6 0 -2.018586 -0.670681 -0.679012 15 6 0 -0.799313 -1.302714 -0.032671 16 1 0 0.192977 -1.166988 1.903873 17 1 0 -1.574307 1.158927 2.004934 18 1 0 -0.825279 2.409775 -0.042894 19 1 0 -2.794498 1.308896 -1.070401 20 1 0 -2.794635 -1.307713 -1.071489 21 1 0 -0.825549 -2.409656 -0.044886 22 1 0 0.193066 1.165406 1.904860 23 1 0 -1.574394 -1.160434 2.003990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.356208 0.000000 3 C 2.356210 1.556761 0.000000 4 H 1.099999 3.143958 3.143951 0.000000 5 H 1.099164 2.968901 2.968915 1.859776 0.000000 6 H 3.110129 1.106901 2.247469 3.633711 3.892539 7 H 3.110104 2.247466 1.106896 3.633670 3.892535 8 O 1.438132 2.387248 1.444040 2.055149 2.079247 9 O 1.438131 1.444037 2.387239 2.055138 2.079257 10 C 3.294184 2.967620 2.530304 4.370862 2.977218 11 C 3.294206 2.530339 2.967631 4.370892 2.977218 12 C 3.386031 1.554449 2.544112 4.347715 3.553129 13 C 4.493731 2.451297 2.845745 5.454241 4.733411 14 C 4.493723 2.845724 2.451282 5.454226 4.733417 15 C 3.386023 2.544089 1.554415 4.347693 3.553154 16 H 2.860612 3.365694 2.774325 3.853238 2.326810 17 H 4.366057 3.492223 3.975700 5.430998 3.944353 18 H 3.968265 2.201985 3.514463 4.819906 4.113941 19 H 5.452680 3.272089 3.844481 6.375554 5.707073 20 H 5.452671 3.844457 3.272070 6.375533 5.707086 21 H 3.968257 3.514433 2.201941 4.819874 4.113984 22 H 2.860669 2.774385 3.365733 3.853310 2.326824 23 H 4.366025 3.975697 3.492184 5.430954 3.944341 6 7 8 9 10 6 H 0.000000 7 H 2.457594 0.000000 8 O 3.130080 2.022990 0.000000 9 O 2.022982 3.130031 2.321285 0.000000 10 C 4.014521 3.510099 2.915392 3.476343 0.000000 11 C 3.510132 4.014537 3.476304 2.915496 1.544408 12 C 2.219898 3.366208 3.490524 2.477041 2.535632 13 C 2.815238 3.350252 4.143632 3.748911 2.861150 14 C 3.350200 2.815246 3.748880 4.143634 2.472526 15 C 3.366168 2.219870 2.476985 3.490530 1.550950 16 H 4.456236 3.758440 2.572522 3.468781 1.105004 17 H 4.363230 4.973703 4.557444 3.922637 2.190784 18 H 2.518437 4.264600 4.357615 2.793149 3.505385 19 H 3.368596 4.216429 5.173030 4.548236 3.853743 20 H 4.216367 3.368598 4.548205 5.173025 3.287892 21 H 4.264549 2.518383 2.793086 4.357609 2.201039 22 H 3.758509 4.456273 3.468774 2.572676 2.196177 23 H 4.973694 4.363195 3.922516 4.557490 1.103396 11 12 13 14 15 11 C 0.000000 12 C 1.550948 0.000000 13 C 2.472517 1.517846 0.000000 14 C 2.861147 2.408490 1.342136 0.000000 15 C 2.535639 2.605532 2.408494 1.517844 0.000000 16 H 2.196180 3.290946 3.865099 3.436368 2.180198 17 H 1.103398 2.183800 2.763242 3.278478 3.288180 18 H 2.201036 1.107323 2.202160 3.364199 3.712594 19 H 3.287881 2.249553 1.078006 2.161932 3.446470 20 H 3.853738 3.446467 2.161930 1.078007 2.249550 21 H 3.505389 3.712591 3.364199 2.202156 1.107321 22 H 1.105002 2.180199 3.436364 3.865103 3.290966 23 H 2.190780 3.288188 3.278499 2.763270 2.183800 16 17 18 19 20 16 H 0.000000 17 H 2.922908 0.000000 18 H 4.197617 2.513814 0.000000 19 H 4.888897 3.311954 2.479017 0.000000 20 H 4.218816 4.127698 4.330830 2.616610 0.000000 21 H 2.525724 4.182964 4.819432 4.330828 2.479010 22 H 2.332394 1.770216 2.525714 4.218804 4.888899 23 H 1.770217 2.319361 4.182977 4.127726 3.311986 21 22 23 21 H 0.000000 22 H 4.197637 0.000000 23 H 2.513805 2.922888 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 2.310911 0.000008 0.317588 2 6 0 0.417815 0.778396 -0.849468 3 6 0 0.417819 -0.778365 -0.849488 4 1 0 3.352932 -0.000001 -0.034817 5 1 0 2.180701 0.000018 1.409012 6 1 0 0.460910 1.228826 -1.859659 7 1 0 0.460953 -1.228768 -1.859685 8 8 0 1.669172 -1.160637 -0.238558 9 8 0 1.669198 1.160648 -0.238596 10 6 0 -0.694580 -0.772240 1.423168 11 6 0 -0.694609 0.772168 1.423216 12 6 0 -0.795007 1.302769 -0.030683 13 6 0 -2.023731 0.671081 -0.659225 14 6 0 -2.023714 -0.671055 -0.659270 15 6 0 -0.794986 -1.302763 -0.030761 16 1 0 0.225779 -1.166231 1.890869 17 1 0 -1.539979 1.159612 2.017122 18 1 0 -0.821356 2.409720 -0.042021 19 1 0 -2.805456 1.308323 -1.039919 20 1 0 -2.805429 -1.308287 -1.040002 21 1 0 -0.821324 -2.409712 -0.042162 22 1 0 0.225723 1.166164 1.890961 23 1 0 -1.539921 -1.159749 2.017068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9972985 1.1837455 1.0794699 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.0763800764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000400 -0.000012 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113630108839 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9970 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 -0.000026328 0.000000028 0.000513396 2 6 -0.000240174 0.000126215 0.000469241 3 6 -0.000230106 -0.000119619 0.000464320 4 1 -0.000070065 -0.000000418 0.000102683 5 1 -0.000055789 0.000000401 0.000014710 6 1 -0.000100518 0.000133360 0.000218616 7 1 -0.000099132 -0.000133914 0.000215307 8 8 0.000055589 0.000176081 -0.000676852 9 8 0.000051873 -0.000174589 -0.000674531 10 6 0.000135966 0.000099835 -0.000054242 11 6 0.000137707 -0.000100343 -0.000056004 12 6 -0.000008792 -0.000212012 -0.000247801 13 6 0.000216816 -0.000169921 0.000118209 14 6 0.000212565 0.000169979 0.000119616 15 6 -0.000019842 0.000207930 -0.000240120 16 1 -0.000041434 0.000046925 -0.000011969 17 1 -0.000016708 0.000008667 -0.000000583 18 1 0.000100884 -0.000155912 -0.000019083 19 1 -0.000021705 0.000036264 -0.000112758 20 1 -0.000021459 -0.000036113 -0.000112986 21 1 0.000098894 0.000152962 -0.000017272 22 1 -0.000040753 -0.000046662 -0.000011905 23 1 -0.000017488 -0.000009143 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676852 RMS 0.000192073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532179 RMS 0.000096300 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 3 4 5 6 DE= -3.45D-05 DEPred=-2.48D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 1.6462D+00 1.6119D-01 Trust test= 1.39D+00 RLast= 5.37D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00427 0.00439 0.00671 0.01554 0.01845 Eigenvalues --- 0.02054 0.02073 0.02764 0.03149 0.03663 Eigenvalues --- 0.03990 0.04169 0.04426 0.04737 0.04957 Eigenvalues --- 0.05064 0.05313 0.05584 0.06823 0.06900 Eigenvalues --- 0.07229 0.07732 0.07888 0.08038 0.08232 Eigenvalues --- 0.08428 0.08857 0.09469 0.09991 0.10064 Eigenvalues --- 0.11541 0.11954 0.12096 0.15116 0.15983 Eigenvalues --- 0.15996 0.16736 0.19077 0.21830 0.23893 Eigenvalues --- 0.25854 0.27036 0.28818 0.29941 0.30140 Eigenvalues --- 0.32439 0.32562 0.33332 0.33390 0.33752 Eigenvalues --- 0.33810 0.33840 0.33888 0.34461 0.34625 Eigenvalues --- 0.35759 0.35791 0.36040 0.36369 0.38220 Eigenvalues --- 0.38982 0.44313 0.53481 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.91704541D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60410 -0.57298 -0.03112 Iteration 1 RMS(Cart)= 0.00794002 RMS(Int)= 0.00007958 Iteration 2 RMS(Cart)= 0.00009090 RMS(Int)= 0.00003374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07870 -0.00010 -0.00027 -0.00040 -0.00067 2.07802 R2 2.07712 0.00002 0.00014 0.00011 0.00026 2.07737 R3 2.71767 0.00002 -0.00002 0.00015 0.00012 2.71779 R4 2.71767 0.00001 -0.00002 0.00015 0.00011 2.71779 R5 2.94185 -0.00005 0.00041 0.00051 0.00091 2.94277 R6 2.09174 -0.00015 -0.00071 -0.00023 -0.00093 2.09081 R7 2.72883 -0.00020 -0.00003 -0.00020 -0.00022 2.72861 R8 2.93748 -0.00053 0.00234 -0.00237 -0.00003 2.93745 R9 2.09173 -0.00015 -0.00071 -0.00021 -0.00092 2.09081 R10 2.72884 -0.00020 -0.00004 -0.00020 -0.00023 2.72861 R11 2.93742 -0.00052 0.00227 -0.00217 0.00010 2.93751 R12 2.91851 -0.00019 0.00041 -0.00112 -0.00072 2.91779 R13 2.93087 -0.00008 0.00046 0.00013 0.00058 2.93145 R14 2.08816 -0.00006 -0.00086 -0.00043 -0.00128 2.08687 R15 2.08512 0.00002 0.00012 0.00009 0.00021 2.08532 R16 2.93087 -0.00008 0.00046 0.00013 0.00058 2.93145 R17 2.08512 0.00002 0.00012 0.00008 0.00020 2.08532 R18 2.08815 -0.00006 -0.00085 -0.00042 -0.00128 2.08687 R19 2.86831 -0.00020 -0.00040 -0.00022 -0.00061 2.86770 R20 2.09254 -0.00016 -0.00044 -0.00045 -0.00088 2.09166 R21 2.53627 -0.00022 0.00042 -0.00064 -0.00020 2.53608 R22 2.03714 0.00008 -0.00005 0.00021 0.00017 2.03731 R23 2.86831 -0.00019 -0.00040 -0.00022 -0.00061 2.86770 R24 2.03714 0.00008 -0.00005 0.00021 0.00017 2.03731 R25 2.09253 -0.00016 -0.00044 -0.00043 -0.00087 2.09166 A1 2.01566 -0.00001 -0.00008 0.00020 0.00012 2.01577 A2 1.87425 0.00000 -0.00024 -0.00030 -0.00049 1.87375 A3 1.87423 0.00000 -0.00023 -0.00029 -0.00048 1.87375 A4 1.90830 0.00009 0.00057 0.00140 0.00202 1.91032 A5 1.90832 0.00009 0.00057 0.00140 0.00201 1.91033 A6 1.87828 -0.00019 -0.00067 -0.00271 -0.00358 1.87470 A7 1.98987 0.00010 -0.00086 0.00064 -0.00021 1.98966 A8 1.83870 -0.00002 -0.00029 -0.00085 -0.00120 1.83750 A9 1.91489 0.00000 0.00006 -0.00019 -0.00013 1.91477 A10 1.81792 -0.00005 -0.00100 -0.00095 -0.00195 1.81597 A11 1.95392 -0.00013 0.00038 -0.00091 -0.00054 1.95338 A12 1.94337 0.00011 0.00173 0.00237 0.00415 1.94751 A13 1.98987 0.00010 -0.00085 0.00062 -0.00022 1.98965 A14 1.83871 -0.00002 -0.00028 -0.00086 -0.00121 1.83750 A15 1.91490 0.00000 0.00007 -0.00020 -0.00013 1.91477 A16 1.81793 -0.00005 -0.00100 -0.00096 -0.00196 1.81597 A17 1.95393 -0.00013 0.00036 -0.00089 -0.00054 1.95339 A18 1.94333 0.00011 0.00174 0.00241 0.00419 1.94752 A19 1.91415 0.00009 -0.00117 -0.00090 -0.00230 1.91186 A20 1.91415 0.00009 -0.00116 -0.00090 -0.00229 1.91186 A21 1.91994 -0.00003 0.00029 -0.00020 0.00009 1.92003 A22 1.93537 -0.00001 0.00171 0.00006 0.00177 1.93714 A23 1.92961 0.00001 -0.00102 -0.00030 -0.00132 1.92829 A24 1.90576 0.00003 -0.00104 0.00033 -0.00071 1.90505 A25 1.91224 0.00000 -0.00104 -0.00022 -0.00126 1.91098 A26 1.85988 0.00000 0.00108 0.00035 0.00143 1.86131 A27 1.91993 -0.00003 0.00028 -0.00018 0.00010 1.92003 A28 1.92961 0.00001 -0.00101 -0.00031 -0.00132 1.92829 A29 1.93537 -0.00001 0.00171 0.00007 0.00177 1.93714 A30 1.91224 0.00000 -0.00103 -0.00023 -0.00126 1.91098 A31 1.90577 0.00003 -0.00105 0.00033 -0.00072 1.90505 A32 1.85988 0.00000 0.00108 0.00035 0.00143 1.86130 A33 1.90484 0.00002 -0.00068 0.00064 -0.00002 1.90481 A34 1.84741 -0.00008 0.00071 -0.00012 0.00057 1.84798 A35 1.92879 -0.00004 -0.00118 -0.00072 -0.00190 1.92689 A36 1.87362 0.00008 -0.00088 0.00020 -0.00068 1.87294 A37 1.93172 -0.00001 0.00107 -0.00035 0.00072 1.93244 A38 1.97418 0.00002 0.00090 0.00040 0.00131 1.97549 A39 2.00003 0.00000 0.00043 -0.00024 0.00019 2.00022 A40 2.07974 0.00001 -0.00135 0.00008 -0.00127 2.07847 A41 2.20325 -0.00001 0.00091 0.00018 0.00109 2.20434 A42 2.00004 0.00000 0.00043 -0.00025 0.00017 2.00021 A43 2.20325 -0.00001 0.00091 0.00019 0.00110 2.20434 A44 2.07974 0.00002 -0.00135 0.00009 -0.00126 2.07847 A45 1.90483 0.00002 -0.00066 0.00064 -0.00001 1.90482 A46 1.84742 -0.00008 0.00070 -0.00015 0.00054 1.84796 A47 1.92877 -0.00004 -0.00121 -0.00066 -0.00187 1.92690 A48 1.87363 0.00008 -0.00087 0.00018 -0.00070 1.87293 A49 1.93172 -0.00001 0.00107 -0.00035 0.00071 1.93243 A50 1.97418 0.00002 0.00091 0.00041 0.00132 1.97550 D1 -2.27935 -0.00008 -0.01139 -0.01834 -0.02970 -2.30905 D2 1.80473 -0.00012 -0.01150 -0.01929 -0.03082 1.77391 D3 -0.26634 -0.00017 -0.01211 -0.02018 -0.03228 -0.29861 D4 2.27940 0.00008 0.01136 0.01831 0.02964 2.30904 D5 -1.80468 0.00012 0.01148 0.01926 0.03076 -1.77392 D6 0.26638 0.00017 0.01209 0.02015 0.03223 0.29860 D7 0.00004 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 D8 1.98234 -0.00002 -0.00185 -0.00138 -0.00324 1.97910 D9 -2.20723 0.00009 0.00008 0.00087 0.00095 -2.20628 D10 -1.98225 0.00002 0.00177 0.00134 0.00312 -1.97913 D11 0.00005 0.00000 -0.00003 -0.00004 -0.00007 -0.00002 D12 2.09367 0.00012 0.00189 0.00222 0.00412 2.09779 D13 2.20729 -0.00009 -0.00015 -0.00088 -0.00103 2.20626 D14 -2.09359 -0.00012 -0.00195 -0.00226 -0.00422 -2.09782 D15 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 D16 -0.16193 -0.00012 -0.00729 -0.01230 -0.01958 -0.18150 D17 -2.26146 -0.00020 -0.00571 -0.01219 -0.01789 -2.27935 D18 1.91281 -0.00007 -0.00647 -0.01178 -0.01825 1.89455 D19 1.03674 0.00002 0.00004 -0.00002 0.00000 1.03674 D20 -0.97485 -0.00005 0.00102 -0.00050 0.00051 -0.97434 D21 -3.11830 0.00000 0.00017 -0.00050 -0.00034 -3.11864 D22 -3.01899 0.00005 -0.00076 -0.00002 -0.00078 -3.01978 D23 1.25260 -0.00001 0.00022 -0.00050 -0.00028 1.25233 D24 -0.89085 0.00003 -0.00063 -0.00050 -0.00113 -0.89198 D25 -0.99184 -0.00002 -0.00067 -0.00027 -0.00090 -0.99275 D26 -3.00343 -0.00008 0.00031 -0.00075 -0.00040 -3.00383 D27 1.13630 -0.00004 -0.00054 -0.00074 -0.00124 1.13505 D28 0.16184 0.00012 0.00734 0.01237 0.01969 0.18153 D29 2.26138 0.00020 0.00578 0.01223 0.01799 2.27937 D30 -1.91289 0.00008 0.00651 0.01185 0.01836 -1.89453 D31 -1.03678 -0.00002 -0.00001 0.00006 0.00007 -1.03671 D32 0.97483 0.00005 -0.00097 0.00050 -0.00047 0.97436 D33 3.11828 0.00000 -0.00013 0.00051 0.00039 3.11867 D34 3.01894 -0.00005 0.00079 0.00008 0.00087 3.01982 D35 -1.25264 0.00001 -0.00017 0.00051 0.00034 -1.25230 D36 0.89081 -0.00003 0.00067 0.00053 0.00120 0.89201 D37 0.99180 0.00002 0.00071 0.00030 0.00098 0.99278 D38 3.00340 0.00008 -0.00025 0.00074 0.00044 3.00384 D39 -1.13633 0.00004 0.00059 0.00075 0.00130 -1.13503 D40 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00002 D41 2.11426 -0.00001 -0.00177 -0.00056 -0.00232 2.11194 D42 -2.10995 -0.00001 0.00001 -0.00029 -0.00028 -2.11023 D43 2.10991 0.00001 -0.00001 0.00037 0.00037 2.11028 D44 -2.05899 0.00000 -0.00177 -0.00024 -0.00200 -2.06099 D45 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00002 D46 -2.11430 0.00001 0.00176 0.00065 0.00241 -2.11189 D47 -0.00002 0.00000 0.00000 0.00004 0.00005 0.00002 D48 2.05895 0.00000 0.00178 0.00031 0.00209 2.06104 D49 1.03987 0.00000 0.00017 -0.00011 0.00005 1.03992 D50 -0.95480 0.00004 0.00014 -0.00035 -0.00022 -0.95502 D51 -3.11696 -0.00004 -0.00108 -0.00075 -0.00184 -3.11880 D52 -1.08776 0.00001 -0.00146 -0.00027 -0.00174 -1.08949 D53 -3.08243 0.00005 -0.00150 -0.00051 -0.00200 -3.08443 D54 1.03859 -0.00003 -0.00271 -0.00091 -0.00362 1.03497 D55 -3.11865 0.00000 -0.00158 -0.00076 -0.00234 -3.12099 D56 1.16986 0.00004 -0.00162 -0.00099 -0.00261 1.16726 D57 -0.99230 -0.00004 -0.00283 -0.00139 -0.00423 -0.99653 D58 -1.03982 0.00000 -0.00015 -0.00003 -0.00017 -1.03998 D59 0.95484 -0.00004 -0.00012 0.00026 0.00014 0.95497 D60 3.11699 0.00004 0.00108 0.00067 0.00176 3.11875 D61 3.11870 0.00000 0.00159 0.00063 0.00222 3.12093 D62 -1.16983 -0.00003 0.00162 0.00091 0.00253 -1.16730 D63 0.99233 0.00004 0.00282 0.00133 0.00415 0.99648 D64 1.08781 -0.00001 0.00147 0.00015 0.00163 1.08944 D65 3.08246 -0.00005 0.00150 0.00043 0.00193 3.08439 D66 -1.03856 0.00003 0.00270 0.00085 0.00356 -1.03501 D67 1.02907 0.00005 -0.00086 0.00054 -0.00031 1.02876 D68 -2.13063 0.00008 -0.00207 0.00197 -0.00010 -2.13074 D69 -1.00375 0.00003 -0.00001 -0.00023 -0.00024 -1.00399 D70 2.11973 0.00005 -0.00123 0.00119 -0.00003 2.11970 D71 -3.13976 -0.00004 -0.00132 -0.00019 -0.00151 -3.14127 D72 -0.01628 -0.00001 -0.00254 0.00123 -0.00130 -0.01758 D73 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 D74 3.12198 0.00003 -0.00135 0.00157 0.00021 3.12219 D75 -3.12198 -0.00003 0.00135 -0.00158 -0.00022 -3.12219 D76 -0.00001 0.00000 -0.00001 0.00003 0.00002 0.00001 D77 -1.02910 -0.00005 0.00081 -0.00044 0.00037 -1.02873 D78 1.00372 -0.00003 -0.00001 0.00031 0.00029 1.00401 D79 3.13974 0.00004 0.00130 0.00024 0.00154 3.14128 D80 2.13062 -0.00008 0.00205 -0.00192 0.00012 2.13075 D81 -2.11974 -0.00005 0.00123 -0.00117 0.00005 -2.11969 D82 0.01628 0.00001 0.00254 -0.00124 0.00130 0.01758 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.062427 0.001800 NO RMS Displacement 0.007953 0.001200 NO Predicted change in Energy=-2.121016D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.292796 -0.000287 0.366850 2 6 0 0.425397 0.778932 -0.836541 3 6 0 0.425313 -0.778312 -0.837186 4 1 0 3.346890 -0.000205 0.053640 5 1 0 2.121839 -0.000739 1.452774 6 1 0 0.479869 1.229351 -1.845649 7 1 0 0.479725 -1.227891 -1.846670 8 8 0 1.672015 -1.159183 -0.216238 9 8 0 1.672128 1.159158 -0.215260 10 6 0 -0.714819 -0.772566 1.422005 11 6 0 -0.714705 0.771462 1.422623 12 6 0 -0.797372 1.302862 -0.032429 13 6 0 -2.018472 0.671382 -0.675093 14 6 0 -2.018558 -0.670651 -0.675629 15 6 0 -0.797528 -1.302787 -0.033476 16 1 0 0.198391 -1.168398 1.900437 17 1 0 -1.569086 1.157442 2.004668 18 1 0 -0.821678 2.409388 -0.044441 19 1 0 -2.795086 1.309825 -1.064390 20 1 0 -2.795248 -1.308687 -1.065441 21 1 0 -0.821950 -2.409301 -0.046374 22 1 0 0.198573 1.166778 1.901353 23 1 0 -1.569271 -1.158888 2.003720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.354255 0.000000 3 C 2.354255 1.557245 0.000000 4 H 1.099643 3.151921 3.151926 0.000000 5 H 1.099299 2.954111 2.954105 1.859657 0.000000 6 H 3.113497 1.106409 2.247373 3.652248 3.884428 7 H 3.113504 2.247366 1.106409 3.652264 3.884427 8 O 1.438193 2.386446 1.443920 2.054573 2.080850 9 O 1.438192 1.443918 2.386447 2.054571 2.080851 10 C 3.279560 2.967873 2.530588 4.355048 2.939948 11 C 3.279531 2.530556 2.967857 4.355013 2.939930 12 C 3.377390 1.554433 2.544382 4.345147 3.525195 13 C 4.485958 2.451556 2.846045 5.456116 4.703376 14 C 4.485970 2.846067 2.451570 5.456131 4.703379 15 C 3.377406 2.544408 1.554465 4.345171 3.525191 16 H 2.846560 3.366702 2.774570 3.832542 2.294228 17 H 4.351657 3.491948 3.975035 5.414192 3.907544 18 H 3.959248 2.200228 3.513525 4.815882 4.088356 19 H 5.445309 3.271891 3.844854 6.378875 5.677134 20 H 5.445325 3.844880 3.271912 6.378897 5.677136 21 H 3.959261 3.513556 2.200267 4.815909 4.088339 22 H 2.846491 2.774516 3.366657 3.832466 2.294182 23 H 4.351697 3.975039 3.491983 5.414240 3.907575 6 7 8 9 10 6 H 0.000000 7 H 2.457242 0.000000 8 O 3.127504 2.021035 0.000000 9 O 2.021032 3.127511 2.318342 0.000000 10 C 4.014039 3.509771 2.920666 3.479901 0.000000 11 C 3.509739 4.014020 3.479898 2.920606 1.544029 12 C 2.219125 3.365585 3.491894 2.480425 2.535665 13 C 2.814825 3.349749 4.145023 3.750987 2.860476 14 C 3.349790 2.814830 3.751004 4.145033 2.471880 15 C 3.365625 2.219157 2.480457 3.491907 1.551257 16 H 4.456634 3.758124 2.579141 3.473556 1.104325 17 H 4.362147 4.971945 4.561130 3.928556 2.189566 18 H 2.516120 4.262801 4.356916 2.794874 3.505241 19 H 3.367814 4.216200 5.174007 4.549694 3.853054 20 H 4.216248 3.367832 4.549718 5.174022 3.286792 21 H 4.262852 2.516178 2.794908 4.356931 2.201480 22 H 3.758066 4.456586 3.473517 2.579045 2.196615 23 H 4.971951 4.362184 3.928632 4.561127 1.103506 11 12 13 14 15 11 C 0.000000 12 C 1.551256 0.000000 13 C 2.471890 1.517521 0.000000 14 C 2.860487 2.408269 1.342033 0.000000 15 C 2.535664 2.605649 2.408261 1.517521 0.000000 16 H 2.196613 3.291602 3.864276 3.434929 2.179434 17 H 1.103505 2.183221 2.760312 3.275354 3.286648 18 H 2.201481 1.106857 2.202431 3.364158 3.712269 19 H 3.286800 2.248523 1.078096 2.162502 3.446558 20 H 3.853069 3.446565 2.162504 1.078095 2.248527 21 H 3.505240 3.712271 3.364158 2.202438 1.106859 22 H 1.104325 2.179435 3.434936 3.864279 3.291584 23 H 2.189568 3.286632 3.275319 2.760281 2.183222 16 17 18 19 20 16 H 0.000000 17 H 2.923076 0.000000 18 H 4.198052 2.514922 0.000000 19 H 4.888016 3.308386 2.478643 0.000000 20 H 4.216396 4.124419 4.331454 2.618512 0.000000 21 H 2.524086 4.181703 4.818689 4.331457 2.478660 22 H 2.335176 1.770700 2.524105 4.216407 4.888022 23 H 1.770702 2.316331 4.181681 4.124375 3.308355 21 22 23 21 H 0.000000 22 H 4.198029 0.000000 23 H 2.514936 2.923093 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 2.300922 -0.000017 0.328832 2 6 0 0.418066 0.778624 -0.850613 3 6 0 0.418056 -0.778620 -0.850622 4 1 0 3.350875 -0.000012 0.002010 5 1 0 2.144030 -0.000034 1.416878 6 1 0 0.459454 1.228634 -1.860523 7 1 0 0.459425 -1.228608 -1.860543 8 8 0 1.672708 -1.159179 -0.245703 9 8 0 1.672712 1.159162 -0.245670 10 6 0 -0.692748 -0.772007 1.423130 11 6 0 -0.692708 0.772021 1.423118 12 6 0 -0.794223 1.302824 -0.030959 13 6 0 -2.023503 0.671024 -0.657512 14 6 0 -2.023525 -0.671009 -0.657501 15 6 0 -0.794255 -1.302825 -0.030943 16 1 0 0.226597 -1.167601 1.889867 17 1 0 -1.539506 1.158198 2.016012 18 1 0 -0.818741 2.409343 -0.043106 19 1 0 -2.805123 1.309271 -1.036988 20 1 0 -2.805161 -1.309240 -1.036971 21 1 0 -0.818785 -2.409346 -0.043074 22 1 0 0.226668 1.167575 1.889829 23 1 0 -1.539581 -1.158133 2.016010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9967109 1.1845583 1.0808039 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1521389688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000194 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113657705392 A.U. after 10 cycles NFock= 9 Conv=0.86D-08 -V/T= 0.9970 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 0.000211931 -0.000001097 0.000493389 2 6 -0.000325411 -0.000094712 0.000310177 3 6 -0.000332980 0.000087827 0.000318085 4 1 0.000004385 -0.000000203 0.000032195 5 1 -0.000019676 0.000000193 -0.000046628 6 1 -0.000113371 0.000243069 -0.000047794 7 1 -0.000114562 -0.000244283 -0.000046140 8 8 -0.000080116 0.000074040 -0.000360105 9 8 -0.000076866 -0.000072767 -0.000359702 10 6 -0.000188148 -0.000130413 -0.000336731 11 6 -0.000190937 0.000130390 -0.000334702 12 6 0.000443023 -0.000430914 -0.000061153 13 6 0.000111367 0.000039198 -0.000025173 14 6 0.000114503 -0.000038891 -0.000026324 15 6 0.000453332 0.000435905 -0.000067513 16 1 0.000133638 0.000000772 0.000244478 17 1 0.000063335 0.000101226 0.000102150 18 1 -0.000073970 0.000073377 0.000066527 19 1 -0.000072309 -0.000082030 -0.000133075 20 1 -0.000072196 0.000082172 -0.000132691 21 1 -0.000072495 -0.000070822 0.000064777 22 1 0.000133620 -0.000000906 0.000244344 23 1 0.000063900 -0.000101132 0.000101610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493389 RMS 0.000193913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466070 RMS 0.000096769 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 3 4 5 6 7 DE= -2.76D-05 DEPred=-2.12D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-02 DXNew= 1.6462D+00 2.7080D-01 Trust test= 1.30D+00 RLast= 9.03D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00306 0.00427 0.00672 0.01499 0.01845 Eigenvalues --- 0.02069 0.02074 0.02759 0.03152 0.03664 Eigenvalues --- 0.03990 0.04162 0.04430 0.04776 0.04959 Eigenvalues --- 0.05132 0.05313 0.05732 0.06784 0.06899 Eigenvalues --- 0.07253 0.07731 0.07887 0.08058 0.08254 Eigenvalues --- 0.08401 0.08733 0.09724 0.09957 0.10082 Eigenvalues --- 0.11514 0.11937 0.12564 0.15120 0.15996 Eigenvalues --- 0.16369 0.16752 0.19071 0.21787 0.23831 Eigenvalues --- 0.26385 0.27037 0.29041 0.30023 0.30139 Eigenvalues --- 0.32562 0.32987 0.33332 0.33402 0.33784 Eigenvalues --- 0.33835 0.33888 0.33988 0.34461 0.35470 Eigenvalues --- 0.35677 0.35759 0.36311 0.36439 0.37508 Eigenvalues --- 0.38935 0.42629 0.53191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.48096801D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71739 -1.09204 0.30442 0.07023 Iteration 1 RMS(Cart)= 0.00465630 RMS(Int)= 0.00002742 Iteration 2 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07802 0.00000 -0.00038 0.00006 -0.00033 2.07769 R2 2.07737 -0.00004 0.00006 -0.00015 -0.00009 2.07728 R3 2.71779 0.00011 0.00004 0.00054 0.00058 2.71837 R4 2.71779 0.00011 0.00004 0.00054 0.00058 2.71837 R5 2.94277 -0.00003 -0.00004 0.00052 0.00049 2.94325 R6 2.09081 0.00014 -0.00041 0.00052 0.00012 2.09093 R7 2.72861 -0.00004 -0.00047 0.00030 -0.00017 2.72844 R8 2.93745 -0.00045 -0.00109 0.00082 -0.00027 2.93719 R9 2.09081 0.00014 -0.00040 0.00050 0.00011 2.09092 R10 2.72861 -0.00005 -0.00046 0.00027 -0.00019 2.72842 R11 2.93751 -0.00047 -0.00095 0.00043 -0.00053 2.93699 R12 2.91779 0.00012 -0.00076 0.00120 0.00044 2.91824 R13 2.93145 -0.00003 -0.00039 0.00040 0.00001 2.93146 R14 2.08687 0.00022 -0.00019 0.00052 0.00033 2.08720 R15 2.08532 0.00004 -0.00002 0.00027 0.00025 2.08557 R16 2.93145 -0.00003 -0.00039 0.00040 0.00001 2.93146 R17 2.08532 0.00004 -0.00002 0.00027 0.00025 2.08557 R18 2.08687 0.00022 -0.00018 0.00052 0.00033 2.08721 R19 2.86770 -0.00001 -0.00033 0.00020 -0.00014 2.86756 R20 2.09166 0.00007 -0.00042 0.00046 0.00004 2.09170 R21 2.53608 -0.00015 -0.00020 0.00029 0.00009 2.53617 R22 2.03731 0.00005 0.00030 -0.00005 0.00025 2.03755 R23 2.86770 -0.00001 -0.00033 0.00020 -0.00013 2.86757 R24 2.03731 0.00005 0.00030 -0.00005 0.00024 2.03755 R25 2.09166 0.00007 -0.00041 0.00043 0.00002 2.09168 A1 2.01577 -0.00001 0.00018 0.00012 0.00030 2.01607 A2 1.87375 0.00006 -0.00026 0.00016 -0.00009 1.87367 A3 1.87375 0.00006 -0.00025 0.00016 -0.00008 1.87368 A4 1.91032 0.00007 0.00107 0.00036 0.00143 1.91175 A5 1.91033 0.00007 0.00106 0.00035 0.00142 1.91175 A6 1.87470 -0.00026 -0.00203 -0.00129 -0.00336 1.87133 A7 1.98966 0.00013 0.00112 0.00045 0.00157 1.99123 A8 1.83750 -0.00004 -0.00055 -0.00037 -0.00093 1.83657 A9 1.91477 0.00002 -0.00010 -0.00001 -0.00011 1.91465 A10 1.81597 -0.00001 -0.00080 -0.00031 -0.00109 1.81488 A11 1.95338 -0.00014 -0.00137 -0.00076 -0.00213 1.95126 A12 1.94751 0.00005 0.00181 0.00107 0.00290 1.95041 A13 1.98965 0.00013 0.00111 0.00049 0.00160 1.99125 A14 1.83750 -0.00004 -0.00056 -0.00034 -0.00092 1.83658 A15 1.91477 0.00002 -0.00011 0.00001 -0.00010 1.91467 A16 1.81597 -0.00001 -0.00081 -0.00029 -0.00109 1.81488 A17 1.95339 -0.00014 -0.00136 -0.00081 -0.00217 1.95122 A18 1.94752 0.00005 0.00184 0.00103 0.00288 1.95040 A19 1.91186 0.00016 -0.00092 -0.00012 -0.00110 1.91076 A20 1.91186 0.00016 -0.00092 -0.00012 -0.00110 1.91076 A21 1.92003 -0.00006 -0.00006 -0.00008 -0.00014 1.91990 A22 1.93714 -0.00008 -0.00001 -0.00016 -0.00017 1.93697 A23 1.92829 0.00007 0.00000 0.00043 0.00044 1.92873 A24 1.90505 0.00013 0.00023 0.00073 0.00096 1.90601 A25 1.91098 0.00001 -0.00024 0.00016 -0.00008 1.91090 A26 1.86131 -0.00008 0.00008 -0.00110 -0.00102 1.86029 A27 1.92003 -0.00006 -0.00005 -0.00011 -0.00016 1.91988 A28 1.92829 0.00007 -0.00001 0.00046 0.00046 1.92875 A29 1.93714 -0.00008 0.00000 -0.00017 -0.00018 1.93696 A30 1.91098 0.00001 -0.00025 0.00019 -0.00006 1.91092 A31 1.90505 0.00013 0.00023 0.00072 0.00094 1.90599 A32 1.86130 -0.00008 0.00008 -0.00109 -0.00101 1.86029 A33 1.90481 0.00015 0.00029 0.00130 0.00158 1.90639 A34 1.84798 -0.00019 -0.00064 -0.00127 -0.00191 1.84606 A35 1.92689 0.00003 -0.00065 0.00074 0.00009 1.92698 A36 1.87294 0.00011 0.00071 -0.00003 0.00068 1.87362 A37 1.93244 -0.00009 -0.00024 -0.00020 -0.00043 1.93200 A38 1.97549 0.00000 0.00056 -0.00053 0.00003 1.97551 A39 2.00022 -0.00002 -0.00016 0.00008 -0.00008 2.00014 A40 2.07847 0.00015 0.00021 0.00038 0.00061 2.07907 A41 2.20434 -0.00014 -0.00004 -0.00046 -0.00050 2.20385 A42 2.00021 -0.00001 -0.00017 0.00011 -0.00006 2.00015 A43 2.20434 -0.00014 -0.00004 -0.00048 -0.00051 2.20384 A44 2.07847 0.00015 0.00022 0.00037 0.00060 2.07907 A45 1.90482 0.00015 0.00029 0.00132 0.00160 1.90642 A46 1.84796 -0.00018 -0.00066 -0.00123 -0.00189 1.84607 A47 1.92690 0.00002 -0.00062 0.00063 0.00001 1.92692 A48 1.87293 0.00010 0.00069 0.00002 0.00071 1.87364 A49 1.93243 -0.00009 -0.00024 -0.00019 -0.00043 1.93201 A50 1.97550 0.00000 0.00056 -0.00053 0.00003 1.97552 D1 -2.30905 0.00000 -0.01271 -0.00605 -0.01875 -2.32780 D2 1.77391 -0.00007 -0.01344 -0.00653 -0.01998 1.75393 D3 -0.29861 -0.00004 -0.01413 -0.00641 -0.02053 -0.31915 D4 2.30904 0.00000 0.01269 0.00605 0.01873 2.32777 D5 -1.77392 0.00007 0.01342 0.00654 0.01996 -1.75395 D6 0.29860 0.00004 0.01411 0.00642 0.02052 0.31912 D7 -0.00001 0.00000 0.00000 -0.00004 -0.00005 -0.00006 D8 1.97910 0.00003 -0.00075 -0.00036 -0.00112 1.97798 D9 -2.20628 0.00007 0.00105 0.00067 0.00171 -2.20457 D10 -1.97913 -0.00003 0.00072 0.00033 0.00106 -1.97807 D11 -0.00002 0.00000 -0.00003 0.00001 -0.00002 -0.00004 D12 2.09779 0.00005 0.00178 0.00103 0.00282 2.10061 D13 2.20626 -0.00007 -0.00106 -0.00072 -0.00178 2.20448 D14 -2.09782 -0.00005 -0.00181 -0.00104 -0.00286 -2.10067 D15 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00003 D16 -0.18150 -0.00005 -0.00861 -0.00398 -0.01260 -0.19410 D17 -2.27935 -0.00017 -0.00927 -0.00417 -0.01344 -2.29280 D18 1.89455 -0.00003 -0.00811 -0.00364 -0.01176 1.88280 D19 1.03674 -0.00003 -0.00004 -0.00071 -0.00075 1.03599 D20 -0.97434 -0.00012 -0.00066 -0.00064 -0.00131 -0.97565 D21 -3.11864 -0.00002 -0.00056 0.00037 -0.00019 -3.11884 D22 -3.01978 0.00005 0.00032 -0.00071 -0.00039 -3.02016 D23 1.25233 -0.00005 -0.00031 -0.00064 -0.00095 1.25138 D24 -0.89198 0.00006 -0.00021 0.00037 0.00017 -0.89181 D25 -0.99275 -0.00002 -0.00038 -0.00089 -0.00126 -0.99400 D26 -3.00383 -0.00012 -0.00100 -0.00082 -0.00181 -3.00564 D27 1.13505 -0.00002 -0.00090 0.00019 -0.00070 1.13435 D28 0.18153 0.00005 0.00866 0.00396 0.01263 0.19416 D29 2.27937 0.00017 0.00929 0.00422 0.01352 2.29288 D30 -1.89453 0.00003 0.00815 0.00361 0.01177 -1.88276 D31 -1.03671 0.00003 0.00006 0.00068 0.00074 -1.03597 D32 0.97436 0.00012 0.00066 0.00069 0.00135 0.97571 D33 3.11867 0.00002 0.00056 -0.00036 0.00021 3.11888 D34 3.01982 -0.00005 -0.00028 0.00065 0.00037 3.02018 D35 -1.25230 0.00005 0.00032 0.00067 0.00098 -1.25132 D36 0.89201 -0.00006 0.00022 -0.00038 -0.00016 0.89185 D37 0.99278 0.00002 0.00040 0.00087 0.00127 0.99404 D38 3.00384 0.00012 0.00100 0.00089 0.00188 3.00572 D39 -1.13503 0.00002 0.00090 -0.00016 0.00074 -1.13429 D40 0.00002 0.00000 0.00003 -0.00010 -0.00006 -0.00004 D41 2.11194 0.00002 -0.00031 0.00036 0.00005 2.11199 D42 -2.11023 -0.00008 -0.00022 -0.00081 -0.00102 -2.11125 D43 2.11028 0.00008 0.00028 0.00066 0.00094 2.11121 D44 -2.06099 0.00010 -0.00007 0.00112 0.00105 -2.05994 D45 0.00002 0.00000 0.00002 -0.00005 -0.00003 0.00000 D46 -2.11189 -0.00002 0.00037 -0.00052 -0.00015 -2.11205 D47 0.00002 0.00000 0.00003 -0.00006 -0.00004 -0.00001 D48 2.06104 -0.00010 0.00012 -0.00124 -0.00112 2.05992 D49 1.03992 -0.00007 -0.00006 -0.00063 -0.00069 1.03923 D50 -0.95502 0.00001 0.00021 0.00014 0.00035 -0.95467 D51 -3.11880 0.00000 -0.00080 0.00091 0.00011 -3.11869 D52 -1.08949 -0.00003 -0.00016 -0.00085 -0.00101 -1.09051 D53 -3.08443 0.00006 0.00011 -0.00008 0.00003 -3.08440 D54 1.03497 0.00004 -0.00090 0.00069 -0.00021 1.03476 D55 -3.12099 -0.00002 -0.00025 -0.00004 -0.00029 -3.12128 D56 1.16726 0.00007 0.00002 0.00073 0.00075 1.16801 D57 -0.99653 0.00005 -0.00098 0.00150 0.00051 -0.99601 D58 -1.03998 0.00008 -0.00003 0.00089 0.00086 -1.03912 D59 0.95497 -0.00001 -0.00027 0.00004 -0.00023 0.95474 D60 3.11875 0.00000 0.00075 -0.00076 -0.00002 3.11874 D61 3.12093 0.00002 0.00017 0.00026 0.00043 3.12136 D62 -1.16730 -0.00007 -0.00008 -0.00059 -0.00066 -1.16796 D63 0.99648 -0.00005 0.00094 -0.00139 -0.00045 0.99604 D64 1.08944 0.00003 0.00008 0.00106 0.00115 1.09058 D65 3.08439 -0.00006 -0.00016 0.00021 0.00005 3.08445 D66 -1.03501 -0.00004 0.00086 -0.00059 0.00027 -1.03474 D67 1.02876 0.00012 0.00072 0.00073 0.00145 1.03020 D68 -2.13074 0.00012 0.00310 0.00044 0.00354 -2.12720 D69 -1.00399 -0.00001 0.00037 -0.00013 0.00024 -1.00375 D70 2.11970 -0.00001 0.00276 -0.00041 0.00234 2.12204 D71 -3.14127 0.00002 -0.00019 0.00048 0.00029 -3.14098 D72 -0.01758 0.00003 0.00219 0.00019 0.00238 -0.01520 D73 -0.00001 0.00000 -0.00002 0.00005 0.00003 0.00003 D74 3.12219 0.00001 0.00258 -0.00034 0.00225 3.12444 D75 -3.12219 -0.00001 -0.00258 0.00035 -0.00225 -3.12444 D76 0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00002 D77 -1.02873 -0.00012 -0.00065 -0.00092 -0.00158 -1.03031 D78 1.00401 0.00001 -0.00033 0.00000 -0.00033 1.00369 D79 3.14128 -0.00002 0.00022 -0.00056 -0.00034 3.14094 D80 2.13075 -0.00012 -0.00307 -0.00055 -0.00361 2.12714 D81 -2.11969 0.00001 -0.00274 0.00038 -0.00236 -2.12205 D82 0.01758 -0.00003 -0.00219 -0.00019 -0.00238 0.01520 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.035508 0.001800 NO RMS Displacement 0.004662 0.001200 NO Predicted change in Energy=-7.675592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288581 -0.000343 0.368399 2 6 0 0.424671 0.779053 -0.838845 3 6 0 0.424556 -0.778450 -0.839476 4 1 0 3.346534 -0.000295 0.069122 5 1 0 2.103049 -0.000790 1.451879 6 1 0 0.474774 1.231070 -1.847532 7 1 0 0.474533 -1.229674 -1.848518 8 8 0 1.674831 -1.158030 -0.225193 9 8 0 1.674994 1.157938 -0.224204 10 6 0 -0.712175 -0.772654 1.422793 11 6 0 -0.712161 0.771610 1.423440 12 6 0 -0.795952 1.302803 -0.031632 13 6 0 -2.017034 0.671422 -0.674256 14 6 0 -2.017064 -0.670659 -0.674826 15 6 0 -0.796030 -1.302655 -0.032709 16 1 0 0.201175 -1.168323 1.901500 17 1 0 -1.566021 1.158045 2.006198 18 1 0 -0.820342 2.409351 -0.043304 19 1 0 -2.793175 1.309490 -1.065465 20 1 0 -2.793245 -1.308352 -1.066562 21 1 0 -0.820490 -2.409185 -0.045283 22 1 0 0.201197 1.166854 1.902484 23 1 0 -1.566041 -1.159542 2.005243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353520 0.000000 3 C 2.353508 1.557503 0.000000 4 H 1.099469 3.157383 3.157377 0.000000 5 H 1.099250 2.944915 2.944894 1.859643 0.000000 6 H 3.117150 1.106471 2.248748 3.665628 3.880060 7 H 3.117169 2.248757 1.106466 3.665666 3.880057 8 O 1.438499 2.385741 1.443819 2.054644 2.082101 9 O 1.438500 1.443830 2.385739 2.054651 2.082099 10 C 3.273033 2.969044 2.531808 4.347653 2.919265 11 C 3.273144 2.531872 2.969107 4.347760 2.919386 12 C 3.372322 1.554293 2.544378 4.343777 3.507758 13 C 4.480705 2.449613 2.844431 5.456343 4.684806 14 C 4.480650 2.844405 2.449538 5.456283 4.684755 15 C 3.372200 2.544303 1.554186 4.343656 3.507637 16 H 2.841099 3.369231 2.777562 3.822981 2.276492 17 H 4.345366 3.492958 3.976213 5.406219 3.887446 18 H 3.954937 2.200185 3.513650 4.814758 4.073152 19 H 5.440209 3.269137 3.842441 6.379565 5.659228 20 H 5.440125 3.842409 3.269038 6.379473 5.659148 21 H 3.954741 3.513549 2.200040 4.814553 4.072952 22 H 2.841291 2.777627 3.369338 3.823166 2.276725 23 H 4.345240 3.976169 3.492868 5.406090 3.887304 6 7 8 9 10 6 H 0.000000 7 H 2.460744 0.000000 8 O 3.127286 2.020157 0.000000 9 O 2.020165 3.127330 2.315969 0.000000 10 C 4.014820 3.509789 2.926118 3.484015 0.000000 11 C 3.509868 4.014858 3.484140 2.926173 1.544264 12 C 2.217517 3.365805 3.492554 2.482668 2.535723 13 C 2.810497 3.346784 4.144686 3.751042 2.861053 14 C 3.346800 2.810357 3.750972 4.144650 2.472477 15 C 3.365752 2.217390 2.482563 3.492442 1.551263 16 H 4.459505 3.760469 2.587391 3.478829 1.104501 17 H 4.361354 4.972313 4.565789 3.934320 2.190209 18 H 2.514142 4.263567 4.357199 2.797403 3.505182 19 H 3.361141 4.211702 5.172793 4.549201 3.854518 20 H 4.211713 3.360955 4.549088 5.172748 3.288573 21 H 4.263480 2.513958 2.797209 4.357042 2.201184 22 H 3.760530 4.459605 3.479036 2.587462 2.196826 23 H 4.972306 4.361230 3.934221 4.565682 1.103638 11 12 13 14 15 11 C 0.000000 12 C 1.551264 0.000000 13 C 2.472460 1.517449 0.000000 14 C 2.861054 2.408187 1.342082 0.000000 15 C 2.535740 2.605458 2.408197 1.517451 0.000000 16 H 2.196830 3.292070 3.865182 3.435944 2.180282 17 H 1.103638 2.183280 2.761349 3.276506 3.287107 18 H 2.201190 1.106879 2.202401 3.364139 3.712101 19 H 3.288553 2.248946 1.078225 2.162392 3.446516 20 H 3.854512 3.446504 2.162386 1.078224 2.248945 21 H 3.505187 3.712094 3.364144 2.202404 1.106872 22 H 1.104502 2.180274 3.435927 3.865186 3.292098 23 H 2.190195 3.287102 3.276513 2.761376 2.183265 16 17 18 19 20 16 H 0.000000 17 H 2.923342 0.000000 18 H 4.198275 2.514411 0.000000 19 H 4.889639 3.311187 2.479230 0.000000 20 H 4.218478 4.126870 4.331365 2.617842 0.000000 21 H 2.524580 4.182048 4.818537 4.331374 2.479235 22 H 2.335177 1.770281 2.524566 4.218452 4.889639 23 H 1.770279 2.317588 4.182059 4.126891 3.311218 21 22 23 21 H 0.000000 22 H 4.198297 0.000000 23 H 2.514380 2.923322 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 2.295398 0.000066 0.335559 2 6 0 0.417851 0.778696 -0.850868 3 6 0 0.417884 -0.778807 -0.850737 4 1 0 3.349892 0.000068 0.024314 5 1 0 2.122154 0.000132 1.421072 6 1 0 0.456476 1.230224 -1.860278 7 1 0 0.456469 -1.230520 -1.860060 8 8 0 1.675077 -1.157969 -0.250475 9 8 0 1.675020 1.158000 -0.250619 10 6 0 -0.693142 -0.772012 1.424263 11 6 0 -0.693275 0.772252 1.424156 12 6 0 -0.793600 1.302725 -0.030132 13 6 0 -2.021823 0.670915 -0.658570 14 6 0 -2.021724 -0.671167 -0.658485 15 6 0 -0.793430 -1.302733 -0.029936 16 1 0 0.225613 -1.167360 1.892784 17 1 0 -1.540515 1.158892 2.016363 18 1 0 -0.818232 2.409266 -0.042067 19 1 0 -2.802410 1.308717 -1.041272 20 1 0 -2.802231 -1.309124 -1.041090 21 1 0 -0.817920 -2.409271 -0.041692 22 1 0 0.225414 1.167817 1.892628 23 1 0 -1.540314 -1.158696 2.016540 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949863 1.1847833 1.0818438 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1667638755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000302 -0.000021 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113669604913 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9970 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 0.000078129 0.000000523 0.000170748 2 6 -0.000207596 -0.000061127 0.000204111 3 6 -0.000180563 0.000084142 0.000180470 4 1 -0.000016239 0.000000423 -0.000014563 5 1 -0.000011050 0.000000017 -0.000063208 6 1 -0.000013858 0.000102047 -0.000108173 7 1 -0.000007886 -0.000100043 -0.000117322 8 8 -0.000033885 0.000022408 -0.000056966 9 8 -0.000045593 -0.000022766 -0.000059745 10 6 -0.000171163 -0.000020804 -0.000331344 11 6 -0.000161797 0.000021468 -0.000338843 12 6 0.000433782 -0.000357629 0.000109203 13 6 -0.000054883 -0.000003684 -0.000049653 14 6 -0.000064465 0.000003853 -0.000043850 15 6 0.000399026 0.000342616 0.000131019 16 1 0.000060865 0.000015715 0.000125325 17 1 0.000074633 0.000023307 0.000040764 18 1 -0.000072054 0.000079274 0.000064340 19 1 -0.000030398 -0.000083084 -0.000039276 20 1 -0.000030575 0.000082177 -0.000040100 21 1 -0.000079726 -0.000088684 0.000068842 22 1 0.000060788 -0.000015923 0.000125930 23 1 0.000074508 -0.000024226 0.000042289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433782 RMS 0.000136229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264529 RMS 0.000054320 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.19D-05 DEPred=-7.68D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-02 DXNew= 1.6462D+00 1.7725D-01 Trust test= 1.55D+00 RLast= 5.91D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00310 0.00427 0.00673 0.01461 0.01846 Eigenvalues --- 0.02034 0.02074 0.02752 0.03149 0.03665 Eigenvalues --- 0.03989 0.04340 0.04427 0.04755 0.04959 Eigenvalues --- 0.05065 0.05320 0.05810 0.06597 0.06898 Eigenvalues --- 0.07268 0.07730 0.07887 0.08094 0.08210 Eigenvalues --- 0.08380 0.08518 0.09599 0.09935 0.10073 Eigenvalues --- 0.11489 0.11918 0.12263 0.15127 0.15997 Eigenvalues --- 0.16190 0.16771 0.19065 0.21308 0.23812 Eigenvalues --- 0.25873 0.27036 0.28240 0.30137 0.30485 Eigenvalues --- 0.32523 0.32562 0.33332 0.33443 0.33782 Eigenvalues --- 0.33844 0.33885 0.33893 0.34461 0.35005 Eigenvalues --- 0.35759 0.35837 0.36148 0.36270 0.37684 Eigenvalues --- 0.38903 0.43941 0.52777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.01599922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.21789 -0.16923 -0.26640 0.20451 0.01323 Iteration 1 RMS(Cart)= 0.00082061 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07769 -0.00001 -0.00001 -0.00009 -0.00010 2.07760 R2 2.07728 -0.00006 -0.00006 -0.00016 -0.00022 2.07706 R3 2.71837 0.00001 0.00014 -0.00002 0.00012 2.71849 R4 2.71837 0.00001 0.00014 -0.00003 0.00011 2.71849 R5 2.94325 -0.00006 -0.00001 0.00002 0.00001 2.94326 R6 2.09093 0.00014 0.00023 0.00022 0.00045 2.09137 R7 2.72844 -0.00002 -0.00005 -0.00003 -0.00009 2.72836 R8 2.93719 -0.00026 -0.00089 -0.00018 -0.00106 2.93612 R9 2.09092 0.00015 0.00023 0.00024 0.00047 2.09139 R10 2.72842 -0.00001 -0.00005 0.00000 -0.00006 2.72837 R11 2.93699 -0.00021 -0.00091 0.00026 -0.00065 2.93634 R12 2.91824 -0.00008 -0.00009 -0.00025 -0.00033 2.91790 R13 2.93146 -0.00020 -0.00015 -0.00070 -0.00086 2.93061 R14 2.08720 0.00010 0.00033 0.00003 0.00036 2.08757 R15 2.08557 -0.00003 0.00002 -0.00009 -0.00008 2.08550 R16 2.93146 -0.00020 -0.00015 -0.00070 -0.00086 2.93061 R17 2.08557 -0.00003 0.00002 -0.00010 -0.00008 2.08549 R18 2.08721 0.00010 0.00033 0.00003 0.00036 2.08757 R19 2.86756 0.00008 0.00008 0.00029 0.00037 2.86793 R20 2.09170 0.00008 0.00012 0.00019 0.00031 2.09201 R21 2.53617 -0.00015 -0.00013 0.00005 -0.00009 2.53608 R22 2.03755 -0.00001 0.00008 -0.00010 -0.00001 2.03754 R23 2.86757 0.00008 0.00008 0.00029 0.00036 2.86793 R24 2.03755 -0.00001 0.00008 -0.00010 -0.00001 2.03754 R25 2.09168 0.00009 0.00012 0.00022 0.00034 2.09202 A1 2.01607 0.00002 0.00010 0.00022 0.00032 2.01639 A2 1.87367 0.00001 0.00004 -0.00010 -0.00007 1.87360 A3 1.87368 0.00001 0.00004 -0.00010 -0.00007 1.87360 A4 1.91175 0.00001 0.00020 0.00000 0.00019 1.91194 A5 1.91175 0.00001 0.00020 0.00000 0.00019 1.91194 A6 1.87133 -0.00007 -0.00066 -0.00004 -0.00065 1.87069 A7 1.99123 0.00004 0.00067 -0.00010 0.00056 1.99179 A8 1.83657 -0.00001 -0.00015 -0.00001 -0.00014 1.83642 A9 1.91465 0.00000 -0.00005 -0.00005 -0.00010 1.91455 A10 1.81488 0.00000 0.00003 -0.00030 -0.00028 1.81460 A11 1.95126 -0.00002 -0.00066 0.00024 -0.00042 1.95084 A12 1.95041 -0.00001 0.00020 0.00021 0.00041 1.95082 A13 1.99125 0.00004 0.00067 -0.00014 0.00052 1.99177 A14 1.83658 -0.00001 -0.00015 -0.00003 -0.00017 1.83641 A15 1.91467 -0.00001 -0.00005 -0.00007 -0.00013 1.91454 A16 1.81488 -0.00001 0.00003 -0.00032 -0.00029 1.81459 A17 1.95122 -0.00001 -0.00066 0.00030 -0.00036 1.95086 A18 1.95040 -0.00001 0.00020 0.00025 0.00045 1.95085 A19 1.91076 0.00004 0.00007 -0.00021 -0.00008 1.91068 A20 1.91076 0.00004 0.00007 -0.00021 -0.00008 1.91068 A21 1.91990 -0.00001 -0.00013 0.00006 -0.00007 1.91983 A22 1.93697 -0.00006 -0.00058 -0.00011 -0.00069 1.93628 A23 1.92873 0.00002 0.00041 0.00008 0.00049 1.92923 A24 1.90601 0.00007 0.00055 0.00010 0.00066 1.90666 A25 1.91090 0.00001 0.00029 0.00016 0.00045 1.91135 A26 1.86029 -0.00004 -0.00055 -0.00029 -0.00084 1.85945 A27 1.91988 0.00000 -0.00013 0.00010 -0.00003 1.91984 A28 1.92875 0.00002 0.00041 0.00004 0.00046 1.92921 A29 1.93696 -0.00005 -0.00058 -0.00010 -0.00067 1.93629 A30 1.91092 0.00001 0.00030 0.00012 0.00042 1.91134 A31 1.90599 0.00006 0.00055 0.00012 0.00068 1.90667 A32 1.86029 -0.00003 -0.00055 -0.00029 -0.00085 1.85944 A33 1.90639 0.00005 0.00058 0.00025 0.00083 1.90723 A34 1.84606 -0.00003 -0.00067 0.00015 -0.00052 1.84554 A35 1.92698 0.00002 0.00035 0.00036 0.00071 1.92769 A36 1.87362 0.00002 0.00046 -0.00023 0.00023 1.87385 A37 1.93200 -0.00004 -0.00045 -0.00029 -0.00073 1.93127 A38 1.97551 -0.00002 -0.00025 -0.00022 -0.00047 1.97504 A39 2.00014 -0.00003 -0.00016 -0.00010 -0.00026 1.99989 A40 2.07907 0.00011 0.00057 0.00023 0.00080 2.07988 A41 2.20385 -0.00008 -0.00039 -0.00014 -0.00054 2.20331 A42 2.00015 -0.00003 -0.00016 -0.00013 -0.00028 1.99987 A43 2.20384 -0.00008 -0.00040 -0.00012 -0.00052 2.20332 A44 2.07907 0.00011 0.00056 0.00025 0.00081 2.07988 A45 1.90642 0.00005 0.00058 0.00022 0.00080 1.90722 A46 1.84607 -0.00004 -0.00066 0.00011 -0.00055 1.84552 A47 1.92692 0.00003 0.00035 0.00049 0.00084 1.92775 A48 1.87364 0.00003 0.00046 -0.00028 0.00018 1.87382 A49 1.93201 -0.00004 -0.00045 -0.00029 -0.00074 1.93127 A50 1.97552 -0.00002 -0.00025 -0.00023 -0.00048 1.97504 D1 -2.32780 0.00002 -0.00137 -0.00116 -0.00253 -2.33034 D2 1.75393 -0.00002 -0.00165 -0.00137 -0.00301 1.75092 D3 -0.31915 0.00001 -0.00162 -0.00135 -0.00297 -0.32211 D4 2.32777 -0.00002 0.00137 0.00117 0.00255 2.33032 D5 -1.75395 0.00002 0.00165 0.00137 0.00302 -1.75094 D6 0.31912 -0.00001 0.00162 0.00135 0.00297 0.32210 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D8 1.97798 0.00001 0.00028 -0.00041 -0.00013 1.97785 D9 -2.20457 0.00000 0.00041 -0.00017 0.00024 -2.20433 D10 -1.97807 -0.00001 -0.00027 0.00048 0.00021 -1.97786 D11 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 2.10061 -0.00001 0.00013 0.00025 0.00038 2.10099 D13 2.20448 0.00001 -0.00040 0.00026 -0.00014 2.20434 D14 -2.10067 0.00001 -0.00012 -0.00021 -0.00033 -2.10101 D15 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D16 -0.19410 -0.00001 -0.00103 -0.00081 -0.00186 -0.19596 D17 -2.29280 -0.00005 -0.00174 -0.00056 -0.00230 -2.29510 D18 1.88280 -0.00001 -0.00108 -0.00076 -0.00185 1.88095 D19 1.03599 -0.00002 -0.00018 -0.00020 -0.00038 1.03562 D20 -0.97565 -0.00006 -0.00064 -0.00013 -0.00077 -0.97641 D21 -3.11884 -0.00003 -0.00013 -0.00016 -0.00028 -3.11912 D22 -3.02016 0.00001 0.00017 -0.00019 -0.00003 -3.02019 D23 1.25138 -0.00002 -0.00030 -0.00012 -0.00042 1.25096 D24 -0.89181 0.00001 0.00022 -0.00015 0.00006 -0.89174 D25 -0.99400 -0.00001 -0.00008 -0.00029 -0.00038 -0.99438 D26 -3.00564 -0.00005 -0.00055 -0.00021 -0.00077 -3.00641 D27 1.13435 -0.00001 -0.00003 -0.00025 -0.00029 1.13407 D28 0.19416 0.00001 0.00103 0.00080 0.00183 0.19599 D29 2.29288 0.00005 0.00174 0.00048 0.00222 2.29510 D30 -1.88276 0.00002 0.00107 0.00077 0.00185 -1.88091 D31 -1.03597 0.00002 0.00017 0.00021 0.00038 -1.03559 D32 0.97571 0.00006 0.00064 0.00005 0.00069 0.97640 D33 3.11888 0.00003 0.00012 0.00012 0.00024 3.11912 D34 3.02018 -0.00001 -0.00018 0.00024 0.00006 3.02024 D35 -1.25132 0.00002 0.00029 0.00007 0.00036 -1.25096 D36 0.89185 -0.00001 -0.00023 0.00014 -0.00008 0.89176 D37 0.99404 0.00001 0.00007 0.00028 0.00036 0.99440 D38 3.00572 0.00004 0.00054 0.00011 0.00067 3.00639 D39 -1.13429 0.00001 0.00002 0.00019 0.00022 -1.13407 D40 -0.00004 0.00000 -0.00001 0.00010 0.00009 0.00006 D41 2.11199 0.00002 0.00055 0.00035 0.00089 2.11289 D42 -2.11125 -0.00004 -0.00024 -0.00005 -0.00029 -2.11155 D43 2.11121 0.00004 0.00022 0.00020 0.00042 2.11163 D44 -2.05994 0.00006 0.00078 0.00044 0.00122 -2.05872 D45 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00003 D46 -2.11205 -0.00002 -0.00056 -0.00019 -0.00075 -2.11279 D47 -0.00001 0.00000 -0.00001 0.00006 0.00005 0.00004 D48 2.05992 -0.00007 -0.00079 -0.00034 -0.00113 2.05879 D49 1.03923 -0.00003 -0.00021 -0.00026 -0.00047 1.03876 D50 -0.95467 -0.00003 0.00003 -0.00035 -0.00032 -0.95499 D51 -3.11869 0.00001 0.00032 0.00030 0.00062 -3.11807 D52 -1.09051 0.00000 0.00023 -0.00023 0.00000 -1.09050 D53 -3.08440 0.00000 0.00047 -0.00032 0.00015 -3.08425 D54 1.03476 0.00004 0.00076 0.00034 0.00110 1.03586 D55 -3.12128 0.00000 0.00041 -0.00002 0.00039 -3.12089 D56 1.16801 0.00000 0.00065 -0.00011 0.00054 1.16855 D57 -0.99601 0.00004 0.00094 0.00054 0.00148 -0.99453 D58 -1.03912 0.00002 0.00023 -0.00002 0.00022 -1.03891 D59 0.95474 0.00002 -0.00002 0.00016 0.00014 0.95488 D60 3.11874 -0.00001 -0.00030 -0.00045 -0.00075 3.11798 D61 3.12136 -0.00001 -0.00039 -0.00021 -0.00060 3.12076 D62 -1.16796 0.00000 -0.00064 -0.00003 -0.00067 -1.16863 D63 0.99604 -0.00004 -0.00092 -0.00065 -0.00157 0.99447 D64 1.09058 -0.00001 -0.00021 0.00000 -0.00020 1.09038 D65 3.08445 0.00000 -0.00046 0.00018 -0.00028 3.08417 D66 -1.03474 -0.00004 -0.00074 -0.00043 -0.00117 -1.03591 D67 1.03020 0.00005 0.00062 0.00016 0.00079 1.03099 D68 -2.12720 0.00004 0.00159 -0.00006 0.00153 -2.12567 D69 -1.00375 -0.00001 0.00007 -0.00009 -0.00002 -1.00377 D70 2.12204 -0.00002 0.00103 -0.00031 0.00072 2.12275 D71 -3.14098 0.00004 0.00047 0.00058 0.00105 -3.13994 D72 -0.01520 0.00003 0.00143 0.00036 0.00179 -0.01341 D73 0.00003 0.00000 0.00000 -0.00006 -0.00005 -0.00003 D74 3.12444 -0.00001 0.00105 -0.00019 0.00086 3.12531 D75 -3.12444 0.00001 -0.00105 0.00018 -0.00087 -3.12531 D76 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00002 D77 -1.03031 -0.00004 -0.00063 0.00006 -0.00058 -1.03089 D78 1.00369 0.00001 -0.00007 0.00023 0.00016 1.00385 D79 3.14094 -0.00004 -0.00047 -0.00049 -0.00096 3.13998 D80 2.12714 -0.00003 -0.00159 0.00018 -0.00141 2.12572 D81 -2.12205 0.00002 -0.00103 0.00036 -0.00068 -2.12273 D82 0.01520 -0.00003 -0.00143 -0.00036 -0.00179 0.01341 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004569 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-1.415577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288114 -0.000255 0.368385 2 6 0 0.424365 0.779068 -0.839043 3 6 0 0.424302 -0.778438 -0.839694 4 1 0 3.346465 -0.000162 0.070711 5 1 0 2.100631 -0.000710 1.451409 6 1 0 0.473573 1.231765 -1.847728 7 1 0 0.473480 -1.230279 -1.848772 8 8 0 1.675235 -1.157741 -0.226649 9 8 0 1.675305 1.157775 -0.225658 10 6 0 -0.712098 -0.772614 1.422818 11 6 0 -0.711932 0.771473 1.423419 12 6 0 -0.795341 1.302429 -0.031277 13 6 0 -2.016557 0.671375 -0.674429 14 6 0 -2.016674 -0.670658 -0.674943 15 6 0 -0.795541 -1.302395 -0.032304 16 1 0 0.201308 -1.167717 1.902325 17 1 0 -1.565231 1.158467 2.006547 18 1 0 -0.820364 2.409134 -0.042173 19 1 0 -2.792508 1.309007 -1.066702 20 1 0 -2.792722 -1.307863 -1.067721 21 1 0 -0.820720 -2.409095 -0.044081 22 1 0 0.201574 1.166014 1.903202 23 1 0 -1.565501 -1.159894 2.005609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353463 0.000000 3 C 2.353470 1.557506 0.000000 4 H 1.099417 3.158088 3.158099 0.000000 5 H 1.099132 2.943483 2.943483 1.859685 0.000000 6 H 3.117946 1.106707 2.249328 3.667637 3.879512 7 H 3.117954 2.249320 1.106714 3.667649 3.879517 8 O 1.438562 2.385567 1.443790 2.054611 2.082201 9 O 1.438561 1.443784 2.385576 2.054611 2.082197 10 C 3.272559 2.969054 2.531877 4.347047 2.916864 11 C 3.272451 2.531791 2.968995 4.346933 2.916772 12 C 3.371114 1.553729 2.543831 4.343006 3.504737 13 C 4.479815 2.448836 2.843776 5.456024 4.682106 14 C 4.479863 2.843820 2.448903 5.456082 4.682137 15 C 3.371209 2.543912 1.553842 4.343114 3.504797 16 H 2.840897 3.369692 2.778477 3.822304 2.274347 17 H 4.344477 3.492824 3.976296 5.405057 3.884638 18 H 3.954283 2.200334 3.513666 4.814553 4.070669 19 H 5.439334 3.268170 3.841461 6.379233 5.656770 20 H 5.439405 3.841513 3.268261 6.379320 5.656816 21 H 3.954426 3.513771 2.200483 4.814725 4.070762 22 H 2.840686 2.778358 3.369567 3.822084 2.274155 23 H 4.344607 3.976328 3.492932 5.405203 3.884761 6 7 8 9 10 6 H 0.000000 7 H 2.462044 0.000000 8 O 3.127559 2.020088 0.000000 9 O 2.020085 3.127568 2.315517 0.000000 10 C 4.014950 3.509751 2.927187 3.484763 0.000000 11 C 3.509657 4.014903 3.484704 2.927044 1.544087 12 C 2.216896 3.365680 3.492042 2.482499 2.535178 13 C 2.809166 3.345990 4.144333 3.750710 2.860972 14 C 3.346038 2.809256 3.750788 4.144362 2.472431 15 C 3.365766 2.217018 2.482626 3.492121 1.550810 16 H 4.460329 3.761478 2.589419 3.479784 1.104692 17 H 4.360909 4.972517 4.566465 3.934948 2.190353 18 H 2.514061 4.264172 4.357138 2.797844 3.504489 19 H 3.359055 4.210259 5.172162 4.548799 3.854732 20 H 4.210320 3.359186 4.548909 5.172205 3.289114 21 H 4.264293 2.514254 2.798037 4.357256 2.200378 22 H 3.761354 4.460208 3.479624 2.589208 2.196325 23 H 4.972530 4.361037 3.935143 4.566505 1.103597 11 12 13 14 15 11 C 0.000000 12 C 1.550811 0.000000 13 C 2.472454 1.517644 0.000000 14 C 2.860982 2.408119 1.342033 0.000000 15 C 2.535163 2.604825 2.408105 1.517643 0.000000 16 H 2.196319 3.291466 3.865339 3.436397 2.180513 17 H 1.103595 2.183159 2.761989 3.277177 3.287123 18 H 2.200376 1.107041 2.202370 3.364027 3.711626 19 H 3.289140 2.249627 1.078218 2.162052 3.446342 20 H 3.854750 3.446356 2.162057 1.078218 2.249633 21 H 3.504483 3.711634 3.364024 2.202375 1.107049 22 H 1.104694 2.180518 3.436416 3.865336 3.291423 23 H 2.190366 3.287110 3.277133 2.761932 2.183171 16 17 18 19 20 16 H 0.000000 17 H 2.922782 0.000000 18 H 4.197470 2.513215 0.000000 19 H 4.890012 3.312662 2.479776 0.000000 20 H 4.219601 4.128031 4.331052 2.616870 0.000000 21 H 2.524690 4.181730 4.818230 4.331049 2.479787 22 H 2.333731 1.769841 2.524716 4.219633 4.890016 23 H 1.769843 2.318361 4.181699 4.127968 3.312601 21 22 23 21 H 0.000000 22 H 4.197428 0.000000 23 H 2.513250 2.922822 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 2.294709 -0.000060 0.336390 2 6 0 0.417686 0.778780 -0.850614 3 6 0 0.417655 -0.778726 -0.850691 4 1 0 3.349700 -0.000053 0.027016 5 1 0 2.119230 -0.000120 1.421424 6 1 0 0.455710 1.231106 -1.859948 7 1 0 0.455668 -1.230938 -1.860085 8 8 0 1.675309 -1.157778 -0.251396 9 8 0 1.675331 1.157739 -0.251257 10 6 0 -0.693624 -0.772094 1.424263 11 6 0 -0.693490 0.771993 1.424294 12 6 0 -0.793014 1.302413 -0.029584 13 6 0 -2.021261 0.671096 -0.658942 14 6 0 -2.021351 -0.670938 -0.658961 15 6 0 -0.793161 -1.302412 -0.029651 16 1 0 0.225046 -1.167001 1.893772 17 1 0 -1.540289 1.159184 2.016692 18 1 0 -0.818185 2.409113 -0.040609 19 1 0 -2.801524 1.308567 -1.042834 20 1 0 -2.801683 -1.308303 -1.042888 21 1 0 -0.818441 -2.409117 -0.040741 22 1 0 0.225263 1.166730 1.893788 23 1 0 -1.540511 -1.159177 2.016610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949556 1.1848912 1.0821419 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1807454194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000058 0.000032 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671491301 A.U. after 9 cycles NFock= 8 Conv=0.40D-08 -V/T= 0.9970 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 0.000018007 -0.000001190 0.000045934 2 6 -0.000010186 -0.000030730 -0.000002767 3 6 -0.000039545 0.000006793 0.000020989 4 1 -0.000003010 -0.000000127 -0.000010517 5 1 -0.000005396 -0.000000178 -0.000016001 6 1 0.000013409 0.000010933 -0.000048108 7 1 0.000007884 -0.000012541 -0.000038589 8 8 0.000004325 -0.000007802 -0.000002858 9 8 0.000016424 0.000007960 -0.000002513 10 6 -0.000040145 -0.000035637 -0.000072484 11 6 -0.000049237 0.000035615 -0.000065165 12 6 0.000055994 -0.000048285 0.000071259 13 6 -0.000050174 0.000028778 -0.000039868 14 6 -0.000039111 -0.000028750 -0.000045050 15 6 0.000092666 0.000063934 0.000047826 16 1 0.000023184 -0.000012727 0.000047155 17 1 0.000014670 0.000006670 0.000025792 18 1 -0.000029793 0.000045985 0.000002940 19 1 0.000002035 -0.000023888 0.000006380 20 1 0.000002049 0.000024486 0.000007280 21 1 -0.000022461 -0.000036159 -0.000002216 22 1 0.000022694 0.000012501 0.000046596 23 1 0.000015718 -0.000005642 0.000023986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092666 RMS 0.000033022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048915 RMS 0.000013692 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.89D-06 DEPred=-1.42D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 1.6462D+00 3.3426D-02 Trust test= 1.33D+00 RLast= 1.11D-02 DXMaxT set to 9.79D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00320 0.00428 0.00673 0.01510 0.01846 Eigenvalues --- 0.01978 0.02076 0.02760 0.03147 0.03666 Eigenvalues --- 0.03989 0.04265 0.04428 0.04647 0.04886 Eigenvalues --- 0.04958 0.05324 0.05581 0.06731 0.06900 Eigenvalues --- 0.07276 0.07721 0.07776 0.07888 0.08137 Eigenvalues --- 0.08375 0.08540 0.09250 0.09962 0.10046 Eigenvalues --- 0.11484 0.11848 0.11929 0.15184 0.15636 Eigenvalues --- 0.15998 0.16797 0.19062 0.21311 0.23843 Eigenvalues --- 0.25528 0.27035 0.27804 0.30085 0.30136 Eigenvalues --- 0.32268 0.32562 0.33332 0.33493 0.33671 Eigenvalues --- 0.33808 0.33867 0.33906 0.34462 0.34576 Eigenvalues --- 0.35759 0.35819 0.36158 0.36273 0.37737 Eigenvalues --- 0.38899 0.44855 0.52966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.24289474D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09019 -0.02648 -0.12179 0.07186 -0.01378 Iteration 1 RMS(Cart)= 0.00017171 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07760 0.00000 0.00000 -0.00002 -0.00002 2.07758 R2 2.07706 -0.00001 -0.00004 -0.00003 -0.00007 2.07699 R3 2.71849 0.00001 0.00004 -0.00001 0.00003 2.71851 R4 2.71849 0.00001 0.00004 -0.00001 0.00003 2.71852 R5 2.94326 0.00000 -0.00002 0.00002 0.00000 2.94326 R6 2.09137 0.00005 0.00008 0.00009 0.00017 2.09154 R7 2.72836 0.00002 -0.00001 0.00004 0.00003 2.72839 R8 2.93612 0.00004 -0.00005 0.00022 0.00017 2.93629 R9 2.09139 0.00004 0.00008 0.00006 0.00014 2.09153 R10 2.72837 0.00001 -0.00001 0.00001 0.00000 2.72837 R11 2.93634 -0.00001 -0.00004 -0.00023 -0.00027 2.93607 R12 2.91790 0.00004 0.00005 0.00005 0.00010 2.91800 R13 2.93061 0.00000 -0.00011 -0.00001 -0.00011 2.93049 R14 2.08757 0.00004 0.00011 0.00006 0.00017 2.08773 R15 2.08550 0.00000 0.00000 0.00000 0.00000 2.08550 R16 2.93061 0.00000 -0.00011 0.00000 -0.00011 2.93050 R17 2.08549 0.00000 0.00000 0.00001 0.00001 2.08550 R18 2.08757 0.00004 0.00011 0.00005 0.00017 2.08773 R19 2.86793 0.00005 0.00005 0.00012 0.00017 2.86810 R20 2.09201 0.00005 0.00007 0.00009 0.00016 2.09217 R21 2.53608 0.00000 0.00002 0.00000 0.00002 2.53609 R22 2.03754 -0.00002 0.00001 -0.00006 -0.00005 2.03748 R23 2.86793 0.00005 0.00005 0.00013 0.00017 2.86810 R24 2.03754 -0.00002 0.00001 -0.00006 -0.00006 2.03748 R25 2.09202 0.00004 0.00007 0.00006 0.00013 2.09215 A1 2.01639 0.00001 0.00004 0.00010 0.00014 2.01653 A2 1.87360 0.00000 0.00001 -0.00007 -0.00006 1.87354 A3 1.87360 0.00000 0.00001 -0.00007 -0.00006 1.87355 A4 1.91194 0.00000 0.00000 0.00003 0.00003 1.91197 A5 1.91194 0.00000 0.00000 0.00003 0.00003 1.91197 A6 1.87069 -0.00001 -0.00008 -0.00004 -0.00010 1.87058 A7 1.99179 0.00000 0.00015 -0.00016 -0.00001 1.99178 A8 1.83642 0.00000 -0.00001 -0.00003 -0.00004 1.83639 A9 1.91455 0.00000 -0.00001 -0.00002 -0.00003 1.91452 A10 1.81460 0.00000 0.00000 -0.00006 -0.00006 1.81454 A11 1.95084 0.00001 -0.00014 0.00024 0.00010 1.95094 A12 1.95082 0.00000 0.00002 0.00002 0.00004 1.95085 A13 1.99177 0.00000 0.00015 -0.00012 0.00003 1.99181 A14 1.83641 0.00000 -0.00001 -0.00001 -0.00001 1.83640 A15 1.91454 0.00001 -0.00001 0.00000 -0.00001 1.91454 A16 1.81459 0.00000 0.00000 -0.00004 -0.00005 1.81454 A17 1.95086 0.00000 -0.00014 0.00018 0.00004 1.95090 A18 1.95085 -0.00001 0.00002 -0.00003 -0.00001 1.95084 A19 1.91068 0.00001 0.00003 -0.00006 -0.00002 1.91066 A20 1.91068 0.00000 0.00003 -0.00006 -0.00001 1.91066 A21 1.91983 0.00000 -0.00001 0.00000 -0.00001 1.91981 A22 1.93628 -0.00001 -0.00014 0.00002 -0.00012 1.93616 A23 1.92923 0.00000 0.00013 -0.00009 0.00004 1.92927 A24 1.90666 0.00001 0.00014 0.00011 0.00025 1.90692 A25 1.91135 0.00001 0.00009 0.00010 0.00018 1.91153 A26 1.85945 -0.00001 -0.00020 -0.00015 -0.00035 1.85910 A27 1.91984 -0.00001 -0.00001 -0.00004 -0.00005 1.91980 A28 1.92921 0.00000 0.00013 -0.00005 0.00008 1.92929 A29 1.93629 -0.00001 -0.00014 0.00000 -0.00013 1.93615 A30 1.91134 0.00001 0.00008 0.00013 0.00021 1.91155 A31 1.90667 0.00002 0.00014 0.00010 0.00024 1.90691 A32 1.85944 -0.00002 -0.00020 -0.00014 -0.00035 1.85910 A33 1.90723 0.00001 0.00016 0.00002 0.00018 1.90740 A34 1.84554 -0.00001 -0.00019 0.00003 -0.00016 1.84539 A35 1.92769 0.00001 0.00015 0.00011 0.00026 1.92795 A36 1.87385 0.00001 0.00009 -0.00005 0.00005 1.87389 A37 1.93127 -0.00001 -0.00011 0.00004 -0.00007 1.93120 A38 1.97504 -0.00001 -0.00009 -0.00015 -0.00025 1.97479 A39 1.99989 -0.00001 -0.00003 -0.00005 -0.00007 1.99981 A40 2.07988 0.00002 0.00016 0.00003 0.00019 2.08007 A41 2.20331 -0.00001 -0.00013 0.00001 -0.00012 2.20319 A42 1.99987 0.00000 -0.00003 -0.00001 -0.00004 1.99983 A43 2.20332 -0.00002 -0.00013 -0.00001 -0.00014 2.20318 A44 2.07988 0.00002 0.00016 0.00002 0.00017 2.08006 A45 1.90722 0.00001 0.00016 0.00004 0.00020 1.90742 A46 1.84552 -0.00001 -0.00019 0.00008 -0.00012 1.84540 A47 1.92775 0.00000 0.00016 -0.00002 0.00014 1.92789 A48 1.87382 0.00001 0.00009 0.00000 0.00009 1.87392 A49 1.93127 0.00000 -0.00011 0.00005 -0.00006 1.93121 A50 1.97504 -0.00001 -0.00010 -0.00015 -0.00024 1.97480 D1 -2.33034 0.00001 0.00006 -0.00038 -0.00032 -2.33066 D2 1.75092 0.00000 0.00000 -0.00048 -0.00047 1.75045 D3 -0.32211 0.00000 0.00004 -0.00051 -0.00047 -0.32258 D4 2.33032 -0.00001 -0.00006 0.00039 0.00033 2.33065 D5 -1.75094 0.00000 0.00000 0.00049 0.00048 -1.75046 D6 0.32210 0.00000 -0.00004 0.00051 0.00047 0.32257 D7 0.00001 0.00000 0.00000 -0.00005 -0.00004 -0.00004 D8 1.97785 0.00000 0.00007 -0.00016 -0.00009 1.97776 D9 -2.20433 -0.00001 0.00008 -0.00020 -0.00011 -2.20444 D10 -1.97786 0.00000 -0.00006 0.00012 0.00006 -1.97780 D11 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.10099 0.00000 0.00002 -0.00003 -0.00001 2.10098 D13 2.20434 0.00001 -0.00008 0.00013 0.00006 2.20439 D14 -2.10101 0.00000 -0.00001 0.00002 0.00001 -2.10100 D15 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D16 -0.19596 0.00000 0.00001 -0.00031 -0.00030 -0.19626 D17 -2.29510 0.00000 -0.00015 -0.00009 -0.00025 -2.29534 D18 1.88095 -0.00001 0.00001 -0.00035 -0.00034 1.88061 D19 1.03562 0.00000 -0.00008 0.00000 -0.00008 1.03553 D20 -0.97641 -0.00001 -0.00016 0.00003 -0.00014 -0.97655 D21 -3.11912 0.00000 -0.00002 0.00013 0.00011 -3.11900 D22 -3.02019 0.00000 0.00001 -0.00005 -0.00005 -3.02024 D23 1.25096 -0.00001 -0.00008 -0.00002 -0.00010 1.25086 D24 -0.89174 0.00000 0.00007 0.00008 0.00015 -0.89159 D25 -0.99438 0.00000 -0.00008 0.00004 -0.00004 -0.99442 D26 -3.00641 -0.00001 -0.00016 0.00007 -0.00009 -3.00651 D27 1.13407 0.00001 -0.00002 0.00017 0.00016 1.13422 D28 0.19599 0.00000 -0.00002 0.00030 0.00028 0.19628 D29 2.29510 0.00000 0.00015 0.00014 0.00029 2.29540 D30 -1.88091 0.00000 -0.00001 0.00032 0.00030 -1.88060 D31 -1.03559 0.00000 0.00008 -0.00003 0.00005 -1.03554 D32 0.97640 0.00001 0.00016 0.00004 0.00020 0.97659 D33 3.11912 0.00000 0.00001 -0.00011 -0.00009 3.11903 D34 3.02024 0.00000 -0.00001 -0.00001 -0.00002 3.02022 D35 -1.25096 0.00001 0.00007 0.00006 0.00013 -1.25083 D36 0.89176 -0.00001 -0.00008 -0.00009 -0.00016 0.89160 D37 0.99440 0.00000 0.00007 -0.00005 0.00003 0.99443 D38 3.00639 0.00001 0.00016 0.00001 0.00017 3.00656 D39 -1.13407 0.00000 0.00001 -0.00013 -0.00012 -1.13419 D40 0.00006 0.00000 0.00000 -0.00011 -0.00011 -0.00005 D41 2.11289 0.00001 0.00018 0.00000 0.00018 2.11306 D42 -2.11155 -0.00001 -0.00008 -0.00021 -0.00029 -2.11183 D43 2.11163 0.00001 0.00008 0.00005 0.00012 2.11176 D44 -2.05872 0.00002 0.00026 0.00015 0.00041 -2.05831 D45 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D46 -2.11279 -0.00001 -0.00018 -0.00017 -0.00035 -2.11315 D47 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00003 D48 2.05879 -0.00002 -0.00026 -0.00028 -0.00053 2.05826 D49 1.03876 0.00000 -0.00009 0.00015 0.00007 1.03883 D50 -0.95499 0.00000 0.00002 0.00004 0.00005 -0.95493 D51 -3.11807 0.00001 0.00014 0.00019 0.00033 -3.11773 D52 -1.09050 0.00000 0.00001 0.00005 0.00006 -1.09044 D53 -3.08425 0.00000 0.00011 -0.00006 0.00005 -3.08420 D54 1.03586 0.00001 0.00023 0.00009 0.00032 1.03618 D55 -3.12089 0.00000 0.00012 0.00011 0.00023 -3.12066 D56 1.16855 0.00000 0.00022 0.00000 0.00022 1.16877 D57 -0.99453 0.00001 0.00035 0.00015 0.00050 -0.99403 D58 -1.03891 0.00001 0.00008 0.00014 0.00022 -1.03869 D59 0.95488 0.00001 -0.00002 0.00016 0.00014 0.95503 D60 3.11798 -0.00001 -0.00014 -0.00003 -0.00018 3.11781 D61 3.12076 0.00001 -0.00013 0.00014 0.00002 3.12077 D62 -1.16863 0.00000 -0.00022 0.00017 -0.00006 -1.16869 D63 0.99447 -0.00001 -0.00035 -0.00003 -0.00038 0.99409 D64 1.09038 0.00001 -0.00001 0.00019 0.00018 1.09056 D65 3.08417 0.00000 -0.00011 0.00021 0.00010 3.08427 D66 -1.03591 -0.00001 -0.00023 0.00001 -0.00022 -1.03613 D67 1.03099 0.00000 0.00017 -0.00012 0.00005 1.03104 D68 -2.12567 0.00000 0.00035 -0.00031 0.00004 -2.12563 D69 -1.00377 0.00000 0.00003 -0.00013 -0.00010 -1.00387 D70 2.12275 -0.00001 0.00022 -0.00032 -0.00011 2.12264 D71 -3.13994 0.00001 0.00017 -0.00005 0.00012 -3.13982 D72 -0.01341 0.00000 0.00035 -0.00025 0.00011 -0.01330 D73 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D74 3.12531 -0.00001 0.00020 -0.00026 -0.00006 3.12525 D75 -3.12531 0.00000 -0.00020 0.00027 0.00007 -3.12524 D76 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D77 -1.03089 -0.00001 -0.00016 -0.00010 -0.00026 -1.03115 D78 1.00385 0.00000 -0.00003 -0.00001 -0.00005 1.00380 D79 3.13998 -0.00001 -0.00017 -0.00004 -0.00021 3.13977 D80 2.12572 -0.00001 -0.00034 0.00019 -0.00015 2.12557 D81 -2.12273 0.00001 -0.00021 0.00028 0.00006 -2.12267 D82 0.01341 0.00000 -0.00035 0.00025 -0.00010 0.01331 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.131356D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4386 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5575 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1067 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4438 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1067 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4438 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5441 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5508 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1047 -DE/DX = 0.0 ! ! R15 R(10,23) 1.1036 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5508 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1036 -DE/DX = 0.0 ! ! R18 R(11,22) 1.1047 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5176 -DE/DX = 0.0 ! ! R20 R(12,18) 1.107 -DE/DX = 0.0 ! ! R21 R(13,14) 1.342 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0782 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5176 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0782 -DE/DX = 0.0 ! ! R25 R(15,21) 1.107 -DE/DX = 0.0 ! ! A1 A(4,1,5) 115.5305 -DE/DX = 0.0 ! ! A2 A(4,1,8) 107.3494 -DE/DX = 0.0 ! ! A3 A(4,1,9) 107.3495 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.5462 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.5459 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.1825 -DE/DX = 0.0 ! ! A7 A(3,2,6) 114.1213 -DE/DX = 0.0 ! ! A8 A(3,2,9) 105.2193 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.6959 -DE/DX = 0.0 ! ! A10 A(6,2,9) 103.969 -DE/DX = 0.0 ! ! A11 A(6,2,12) 111.7749 -DE/DX = 0.0 ! ! A12 A(9,2,12) 111.7735 -DE/DX = 0.0 ! ! A13 A(2,3,7) 114.1202 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.2185 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.6952 -DE/DX = 0.0 ! ! A16 A(7,3,8) 103.9685 -DE/DX = 0.0 ! ! A17 A(7,3,15) 111.7762 -DE/DX = 0.0 ! ! A18 A(8,3,15) 111.7753 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.4738 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.4737 -DE/DX = 0.0 ! ! A21 A(11,10,15) 109.998 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.9407 -DE/DX = 0.0 ! ! A23 A(11,10,23) 110.5365 -DE/DX = 0.0 ! ! A24 A(15,10,16) 109.2438 -DE/DX = 0.0 ! ! A25 A(15,10,23) 109.5123 -DE/DX = 0.0 ! ! A26 A(16,10,23) 106.5384 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.9989 -DE/DX = 0.0 ! ! A28 A(10,11,17) 110.5356 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.9411 -DE/DX = 0.0 ! ! A30 A(12,11,17) 109.5115 -DE/DX = 0.0 ! ! A31 A(12,11,22) 109.2441 -DE/DX = 0.0 ! ! A32 A(17,11,22) 106.5383 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.2761 -DE/DX = 0.0 ! ! A34 A(2,12,13) 105.7419 -DE/DX = 0.0 ! ! A35 A(2,12,18) 110.4486 -DE/DX = 0.0 ! ! A36 A(11,12,13) 107.3636 -DE/DX = 0.0 ! ! A37 A(11,12,18) 110.6536 -DE/DX = 0.0 ! ! A38 A(13,12,18) 113.1616 -DE/DX = 0.0 ! ! A39 A(12,13,14) 114.5851 -DE/DX = 0.0 ! ! A40 A(12,13,19) 119.1681 -DE/DX = 0.0 ! ! A41 A(14,13,19) 126.2404 -DE/DX = 0.0 ! ! A42 A(13,14,15) 114.5841 -DE/DX = 0.0 ! ! A43 A(13,14,20) 126.2409 -DE/DX = 0.0 ! ! A44 A(15,14,20) 119.1686 -DE/DX = 0.0 ! ! A45 A(3,15,10) 109.2757 -DE/DX = 0.0 ! ! A46 A(3,15,14) 105.7405 -DE/DX = 0.0 ! ! A47 A(3,15,21) 110.452 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.3621 -DE/DX = 0.0 ! ! A49 A(10,15,21) 110.6533 -DE/DX = 0.0 ! ! A50 A(14,15,21) 113.1616 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -133.5185 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 100.3203 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.4557 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 133.5174 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -100.3214 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.4548 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 113.3223 -DE/DX = 0.0 ! ! D9 D(6,2,3,15) -126.2987 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -113.3232 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,15) 120.3777 -DE/DX = 0.0 ! ! D13 D(12,2,3,7) 126.2991 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -120.3789 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.2275 -DE/DX = 0.0 ! ! D17 D(6,2,9,1) -131.4994 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 107.7705 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) 59.3365 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -55.9444 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) -178.7124 -DE/DX = 0.0 ! ! D22 D(6,2,12,11) -173.0442 -DE/DX = 0.0 ! ! D23 D(6,2,12,13) 71.6748 -DE/DX = 0.0 ! ! D24 D(6,2,12,18) -51.0931 -DE/DX = 0.0 ! ! D25 D(9,2,12,11) -56.9739 -DE/DX = 0.0 ! ! D26 D(9,2,12,13) -172.2548 -DE/DX = 0.0 ! ! D27 D(9,2,12,18) 64.9772 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.2296 -DE/DX = 0.0 ! ! D29 D(7,3,8,1) 131.4997 -DE/DX = 0.0 ! ! D30 D(15,3,8,1) -107.768 -DE/DX = 0.0 ! ! D31 D(2,3,15,10) -59.3349 -DE/DX = 0.0 ! ! D32 D(2,3,15,14) 55.9435 -DE/DX = 0.0 ! ! D33 D(2,3,15,21) 178.7124 -DE/DX = 0.0 ! ! D34 D(7,3,15,10) 173.0469 -DE/DX = 0.0 ! ! D35 D(7,3,15,14) -71.6747 -DE/DX = 0.0 ! ! D36 D(7,3,15,21) 51.0942 -DE/DX = 0.0 ! ! D37 D(8,3,15,10) 56.9751 -DE/DX = 0.0 ! ! D38 D(8,3,15,14) 172.2535 -DE/DX = 0.0 ! ! D39 D(8,3,15,21) -64.9776 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0032 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 121.0595 -DE/DX = 0.0 ! ! D42 D(15,10,11,22) -120.9827 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) 120.9878 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) -117.9559 -DE/DX = 0.0 ! ! D45 D(16,10,11,22) 0.0019 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) -121.0541 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0023 -DE/DX = 0.0 ! ! D48 D(23,10,11,22) 117.96 -DE/DX = 0.0 ! ! D49 D(11,10,15,3) 59.5166 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) -54.7166 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) -178.652 -DE/DX = 0.0 ! ! D52 D(16,10,15,3) -62.4812 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) -176.7145 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 59.3501 -DE/DX = 0.0 ! ! D55 D(23,10,15,3) -178.8138 -DE/DX = 0.0 ! ! D56 D(23,10,15,14) 66.953 -DE/DX = 0.0 ! ! D57 D(23,10,15,21) -56.9824 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) -59.525 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 54.7108 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 178.6474 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) 178.8063 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) -66.9578 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 56.9787 -DE/DX = 0.0 ! ! D64 D(22,11,12,2) 62.4742 -DE/DX = 0.0 ! ! D65 D(22,11,12,13) 176.7101 -DE/DX = 0.0 ! ! D66 D(22,11,12,18) -59.3534 -DE/DX = 0.0 ! ! D67 D(2,12,13,14) 59.0712 -DE/DX = 0.0 ! ! D68 D(2,12,13,19) -121.792 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -57.512 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 121.6247 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) -179.9051 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) -0.7683 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0016 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 179.0669 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) -179.0671 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0014 -DE/DX = 0.0 ! ! D77 D(13,14,15,3) -59.0654 -DE/DX = 0.0 ! ! D78 D(13,14,15,10) 57.5161 -DE/DX = 0.0 ! ! D79 D(13,14,15,21) 179.9078 -DE/DX = 0.0 ! ! D80 D(20,14,15,3) 121.795 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -121.6235 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) 0.7682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288114 -0.000255 0.368385 2 6 0 0.424365 0.779068 -0.839043 3 6 0 0.424302 -0.778438 -0.839694 4 1 0 3.346465 -0.000162 0.070711 5 1 0 2.100631 -0.000710 1.451409 6 1 0 0.473573 1.231765 -1.847728 7 1 0 0.473480 -1.230279 -1.848772 8 8 0 1.675235 -1.157741 -0.226649 9 8 0 1.675305 1.157775 -0.225658 10 6 0 -0.712098 -0.772614 1.422818 11 6 0 -0.711932 0.771473 1.423419 12 6 0 -0.795341 1.302429 -0.031277 13 6 0 -2.016557 0.671375 -0.674429 14 6 0 -2.016674 -0.670658 -0.674943 15 6 0 -0.795541 -1.302395 -0.032304 16 1 0 0.201308 -1.167717 1.902325 17 1 0 -1.565231 1.158467 2.006547 18 1 0 -0.820364 2.409134 -0.042173 19 1 0 -2.792508 1.309007 -1.066702 20 1 0 -2.792722 -1.307863 -1.067721 21 1 0 -0.820720 -2.409095 -0.044081 22 1 0 0.201574 1.166014 1.903202 23 1 0 -1.565501 -1.159894 2.005609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353463 0.000000 3 C 2.353470 1.557506 0.000000 4 H 1.099417 3.158088 3.158099 0.000000 5 H 1.099132 2.943483 2.943483 1.859685 0.000000 6 H 3.117946 1.106707 2.249328 3.667637 3.879512 7 H 3.117954 2.249320 1.106714 3.667649 3.879517 8 O 1.438562 2.385567 1.443790 2.054611 2.082201 9 O 1.438561 1.443784 2.385576 2.054611 2.082197 10 C 3.272559 2.969054 2.531877 4.347047 2.916864 11 C 3.272451 2.531791 2.968995 4.346933 2.916772 12 C 3.371114 1.553729 2.543831 4.343006 3.504737 13 C 4.479815 2.448836 2.843776 5.456024 4.682106 14 C 4.479863 2.843820 2.448903 5.456082 4.682137 15 C 3.371209 2.543912 1.553842 4.343114 3.504797 16 H 2.840897 3.369692 2.778477 3.822304 2.274347 17 H 4.344477 3.492824 3.976296 5.405057 3.884638 18 H 3.954283 2.200334 3.513666 4.814553 4.070669 19 H 5.439334 3.268170 3.841461 6.379233 5.656770 20 H 5.439405 3.841513 3.268261 6.379320 5.656816 21 H 3.954426 3.513771 2.200483 4.814725 4.070762 22 H 2.840686 2.778358 3.369567 3.822084 2.274155 23 H 4.344607 3.976328 3.492932 5.405203 3.884761 6 7 8 9 10 6 H 0.000000 7 H 2.462044 0.000000 8 O 3.127559 2.020088 0.000000 9 O 2.020085 3.127568 2.315517 0.000000 10 C 4.014950 3.509751 2.927187 3.484763 0.000000 11 C 3.509657 4.014903 3.484704 2.927044 1.544087 12 C 2.216896 3.365680 3.492042 2.482499 2.535178 13 C 2.809166 3.345990 4.144333 3.750710 2.860972 14 C 3.346038 2.809256 3.750788 4.144362 2.472431 15 C 3.365766 2.217018 2.482626 3.492121 1.550810 16 H 4.460329 3.761478 2.589419 3.479784 1.104692 17 H 4.360909 4.972517 4.566465 3.934948 2.190353 18 H 2.514061 4.264172 4.357138 2.797844 3.504489 19 H 3.359055 4.210259 5.172162 4.548799 3.854732 20 H 4.210320 3.359186 4.548909 5.172205 3.289114 21 H 4.264293 2.514254 2.798037 4.357256 2.200378 22 H 3.761354 4.460208 3.479624 2.589208 2.196325 23 H 4.972530 4.361037 3.935143 4.566505 1.103597 11 12 13 14 15 11 C 0.000000 12 C 1.550811 0.000000 13 C 2.472454 1.517644 0.000000 14 C 2.860982 2.408119 1.342033 0.000000 15 C 2.535163 2.604825 2.408105 1.517643 0.000000 16 H 2.196319 3.291466 3.865339 3.436397 2.180513 17 H 1.103595 2.183159 2.761989 3.277177 3.287123 18 H 2.200376 1.107041 2.202370 3.364027 3.711626 19 H 3.289140 2.249627 1.078218 2.162052 3.446342 20 H 3.854750 3.446356 2.162057 1.078218 2.249633 21 H 3.504483 3.711634 3.364024 2.202375 1.107049 22 H 1.104694 2.180518 3.436416 3.865336 3.291423 23 H 2.190366 3.287110 3.277133 2.761932 2.183171 16 17 18 19 20 16 H 0.000000 17 H 2.922782 0.000000 18 H 4.197470 2.513215 0.000000 19 H 4.890012 3.312662 2.479776 0.000000 20 H 4.219601 4.128031 4.331052 2.616870 0.000000 21 H 2.524690 4.181730 4.818230 4.331049 2.479787 22 H 2.333731 1.769841 2.524716 4.219633 4.890016 23 H 1.769843 2.318361 4.181699 4.127968 3.312601 21 22 23 21 H 0.000000 22 H 4.197428 0.000000 23 H 2.513250 2.922822 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 2.294709 -0.000060 0.336390 2 6 0 0.417686 0.778780 -0.850614 3 6 0 0.417655 -0.778726 -0.850691 4 1 0 3.349700 -0.000053 0.027016 5 1 0 2.119230 -0.000120 1.421424 6 1 0 0.455710 1.231106 -1.859948 7 1 0 0.455668 -1.230938 -1.860085 8 8 0 1.675309 -1.157778 -0.251396 9 8 0 1.675331 1.157739 -0.251257 10 6 0 -0.693624 -0.772094 1.424263 11 6 0 -0.693490 0.771993 1.424294 12 6 0 -0.793014 1.302413 -0.029584 13 6 0 -2.021261 0.671096 -0.658942 14 6 0 -2.021351 -0.670938 -0.658961 15 6 0 -0.793161 -1.302412 -0.029651 16 1 0 0.225046 -1.167001 1.893772 17 1 0 -1.540289 1.159184 2.016692 18 1 0 -0.818185 2.409113 -0.040609 19 1 0 -2.801524 1.308567 -1.042834 20 1 0 -2.801683 -1.308303 -1.042888 21 1 0 -0.818441 -2.409117 -0.040741 22 1 0 0.225263 1.166730 1.893788 23 1 0 -1.540511 -1.159177 2.016610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949556 1.1848912 1.0821419 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16231 -1.10537 -1.04692 -0.97067 -0.95945 Alpha occ. eigenvalues -- -0.94988 -0.85911 -0.80713 -0.77378 -0.76135 Alpha occ. eigenvalues -- -0.66505 -0.64969 -0.63611 -0.61521 -0.56587 Alpha occ. eigenvalues -- -0.56244 -0.55614 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49216 -0.48785 -0.47043 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41380 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08032 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12539 0.13406 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18614 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20206 0.20289 0.20507 0.20910 Alpha virt. eigenvalues -- 0.22150 0.22226 0.22338 0.22459 0.23384 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897361 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867832 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862257 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486812 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486816 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122212 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.172486 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172491 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122189 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859128 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866125 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860102 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853444 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853443 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860107 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859125 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866122 Mulliken charges: 1 1 C 0.229524 2 C 0.102635 3 C 0.102639 4 H 0.132168 5 H 0.111405 6 H 0.137743 7 H 0.137743 8 O -0.486812 9 O -0.486816 10 C -0.256634 11 C -0.256622 12 C -0.122212 13 C -0.172486 14 C -0.172491 15 C -0.122189 16 H 0.140872 17 H 0.133875 18 H 0.139898 19 H 0.146556 20 H 0.146557 21 H 0.139893 22 H 0.140875 23 H 0.133878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473097 2 C 0.240378 3 C 0.240382 8 O -0.486812 9 O -0.486816 10 C 0.018117 11 C 0.018128 12 C 0.017686 13 C -0.025930 14 C -0.025933 15 C 0.017704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6019 Y= 0.0000 Z= 0.4157 Tot= 1.6550 N-N= 3.891807454194D+02 E-N=-7.019133376848D+02 KE=-3.769939569409D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RPM6|ZDO|C9H12O2|AP3714|25-Nov-201 6|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,2.2881138701,-0.0002554314,0.3683853647|C,0.424365 0791,0.7790679521,-0.8390428921|C,0.4243018277,-0.7784381253,-0.839693 9051|H,3.3464651872,-0.0001616383,0.0707111966|H,2.1006308363,-0.00071 01025,1.4514089709|H,0.4735730187,1.2317645092,-1.8477276527|H,0.47347 98828,-1.230278981,-1.8487715378|O,1.6752349029,-1.1577414013,-0.22664 93334|O,1.6753051521,1.1577751874,-0.2256581668|C,-0.7120983173,-0.772 6140931,1.4228182798|C,-0.7119320238,0.7714726887,1.4234191436|C,-0.79 53407167,1.302429352,-0.0312771901|C,-2.0165569163,0.6713746772,-0.674 4286552|C,-2.0166744931,-0.6706584893,-0.6749427618|C,-0.7955413214,-1 .3023952043,-0.0323043031|H,0.2013083925,-1.1677171525,1.9023250752|H, -1.5652309826,1.1584667693,2.006546822|H,-0.8203643276,2.4091342925,-0 .0421728325|H,-2.7925075379,1.3090070497,-1.0667022519|H,-2.792721603, -1.307862901,-1.0677210492|H,-0.8207202733,-2.4090953074,-0.0440805491 |H,0.2015740127,1.1660138423,1.9032021964|H,-1.565500649,-1.159894493, 2.0056090316||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1136715|RMSD=4. 023e-009|RMSF=3.302e-005|Dipole=-0.6320255,-0.0000375,0.1565513|PG=C01 [X(C9H12O2)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:31:50 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2881138701,-0.0002554314,0.3683853647 C,0,0.4243650791,0.7790679521,-0.8390428921 C,0,0.4243018277,-0.7784381253,-0.8396939051 H,0,3.3464651872,-0.0001616383,0.0707111966 H,0,2.1006308363,-0.0007101025,1.4514089709 H,0,0.4735730187,1.2317645092,-1.8477276527 H,0,0.4734798828,-1.230278981,-1.8487715378 O,0,1.6752349029,-1.1577414013,-0.2266493334 O,0,1.6753051521,1.1577751874,-0.2256581668 C,0,-0.7120983173,-0.7726140931,1.4228182798 C,0,-0.7119320238,0.7714726887,1.4234191436 C,0,-0.7953407167,1.302429352,-0.0312771901 C,0,-2.0165569163,0.6713746772,-0.6744286552 C,0,-2.0166744931,-0.6706584893,-0.6749427618 C,0,-0.7955413214,-1.3023952043,-0.0323043031 H,0,0.2013083925,-1.1677171525,1.9023250752 H,0,-1.5652309826,1.1584667693,2.006546822 H,0,-0.8203643276,2.4091342925,-0.0421728325 H,0,-2.7925075379,1.3090070497,-1.0667022519 H,0,-2.792721603,-1.307862901,-1.0677210492 H,0,-0.8207202733,-2.4090953074,-0.0440805491 H,0,0.2015740127,1.1660138423,1.9032021964 H,0,-1.565500649,-1.159894493,2.0056090316 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4386 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4386 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5575 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1067 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4438 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.5537 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1067 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4438 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5538 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5441 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5508 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.1047 calculate D2E/DX2 analytically ! ! R15 R(10,23) 1.1036 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.5508 calculate D2E/DX2 analytically ! ! R17 R(11,17) 1.1036 calculate D2E/DX2 analytically ! ! R18 R(11,22) 1.1047 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5176 calculate D2E/DX2 analytically ! ! R20 R(12,18) 1.107 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.342 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.0782 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5176 calculate D2E/DX2 analytically ! ! R24 R(14,20) 1.0782 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.107 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 115.5305 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 107.3494 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 107.3495 calculate D2E/DX2 analytically ! ! A4 A(5,1,8) 109.5462 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 109.5459 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.1825 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 114.1213 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 105.2193 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 109.6959 calculate D2E/DX2 analytically ! ! A10 A(6,2,9) 103.969 calculate D2E/DX2 analytically ! ! A11 A(6,2,12) 111.7749 calculate D2E/DX2 analytically ! ! A12 A(9,2,12) 111.7735 calculate D2E/DX2 analytically ! ! A13 A(2,3,7) 114.1202 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 105.2185 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 109.6952 calculate D2E/DX2 analytically ! ! A16 A(7,3,8) 103.9685 calculate D2E/DX2 analytically ! ! A17 A(7,3,15) 111.7762 calculate D2E/DX2 analytically ! ! A18 A(8,3,15) 111.7753 calculate D2E/DX2 analytically ! ! A19 A(1,8,3) 109.4738 calculate D2E/DX2 analytically ! ! A20 A(1,9,2) 109.4737 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 109.998 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 110.9407 calculate D2E/DX2 analytically ! ! A23 A(11,10,23) 110.5365 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 109.2438 calculate D2E/DX2 analytically ! ! A25 A(15,10,23) 109.5123 calculate D2E/DX2 analytically ! ! A26 A(16,10,23) 106.5384 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 109.9989 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 110.5356 calculate D2E/DX2 analytically ! ! A29 A(10,11,22) 110.9411 calculate D2E/DX2 analytically ! ! A30 A(12,11,17) 109.5115 calculate D2E/DX2 analytically ! ! A31 A(12,11,22) 109.2441 calculate D2E/DX2 analytically ! ! A32 A(17,11,22) 106.5383 calculate D2E/DX2 analytically ! ! A33 A(2,12,11) 109.2761 calculate D2E/DX2 analytically ! ! A34 A(2,12,13) 105.7419 calculate D2E/DX2 analytically ! ! A35 A(2,12,18) 110.4486 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 107.3636 calculate D2E/DX2 analytically ! ! A37 A(11,12,18) 110.6536 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 113.1616 calculate D2E/DX2 analytically ! ! A39 A(12,13,14) 114.5851 calculate D2E/DX2 analytically ! ! A40 A(12,13,19) 119.1681 calculate D2E/DX2 analytically ! ! A41 A(14,13,19) 126.2404 calculate D2E/DX2 analytically ! ! A42 A(13,14,15) 114.5841 calculate D2E/DX2 analytically ! ! A43 A(13,14,20) 126.2409 calculate D2E/DX2 analytically ! ! A44 A(15,14,20) 119.1686 calculate D2E/DX2 analytically ! ! A45 A(3,15,10) 109.2757 calculate D2E/DX2 analytically ! ! A46 A(3,15,14) 105.7405 calculate D2E/DX2 analytically ! ! A47 A(3,15,21) 110.452 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 107.3621 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 110.6533 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 113.1616 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) -133.5185 calculate D2E/DX2 analytically ! ! D2 D(5,1,8,3) 100.3203 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -18.4557 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) 133.5174 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,2) -100.3214 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 18.4548 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 113.3223 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,15) -126.2987 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,7) -113.3232 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) -0.0013 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,15) 120.3777 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,7) 126.2991 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,8) -120.3789 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,15) 0.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) -11.2275 calculate D2E/DX2 analytically ! ! D17 D(6,2,9,1) -131.4994 calculate D2E/DX2 analytically ! ! D18 D(12,2,9,1) 107.7705 calculate D2E/DX2 analytically ! ! D19 D(3,2,12,11) 59.3365 calculate D2E/DX2 analytically ! ! D20 D(3,2,12,13) -55.9444 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,18) -178.7124 calculate D2E/DX2 analytically ! ! D22 D(6,2,12,11) -173.0442 calculate D2E/DX2 analytically ! ! D23 D(6,2,12,13) 71.6748 calculate D2E/DX2 analytically ! ! D24 D(6,2,12,18) -51.0931 calculate D2E/DX2 analytically ! ! D25 D(9,2,12,11) -56.9739 calculate D2E/DX2 analytically ! ! D26 D(9,2,12,13) -172.2548 calculate D2E/DX2 analytically ! ! D27 D(9,2,12,18) 64.9772 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 11.2296 calculate D2E/DX2 analytically ! ! D29 D(7,3,8,1) 131.4997 calculate D2E/DX2 analytically ! ! D30 D(15,3,8,1) -107.768 calculate D2E/DX2 analytically ! ! D31 D(2,3,15,10) -59.3349 calculate D2E/DX2 analytically ! ! D32 D(2,3,15,14) 55.9435 calculate D2E/DX2 analytically ! ! D33 D(2,3,15,21) 178.7124 calculate D2E/DX2 analytically ! ! D34 D(7,3,15,10) 173.0469 calculate D2E/DX2 analytically ! ! D35 D(7,3,15,14) -71.6747 calculate D2E/DX2 analytically ! ! D36 D(7,3,15,21) 51.0942 calculate D2E/DX2 analytically ! ! D37 D(8,3,15,10) 56.9751 calculate D2E/DX2 analytically ! ! D38 D(8,3,15,14) 172.2535 calculate D2E/DX2 analytically ! ! D39 D(8,3,15,21) -64.9776 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0032 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 121.0595 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,22) -120.9827 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,12) 120.9878 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,17) -117.9559 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,22) 0.0019 calculate D2E/DX2 analytically ! ! D46 D(23,10,11,12) -121.0541 calculate D2E/DX2 analytically ! ! D47 D(23,10,11,17) 0.0023 calculate D2E/DX2 analytically ! ! D48 D(23,10,11,22) 117.96 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,3) 59.5166 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,14) -54.7166 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,21) -178.652 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,3) -62.4812 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) -176.7145 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) 59.3501 calculate D2E/DX2 analytically ! ! D55 D(23,10,15,3) -178.8138 calculate D2E/DX2 analytically ! ! D56 D(23,10,15,14) 66.953 calculate D2E/DX2 analytically ! ! D57 D(23,10,15,21) -56.9824 calculate D2E/DX2 analytically ! ! D58 D(10,11,12,2) -59.525 calculate D2E/DX2 analytically ! ! D59 D(10,11,12,13) 54.7108 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,18) 178.6474 calculate D2E/DX2 analytically ! ! D61 D(17,11,12,2) 178.8063 calculate D2E/DX2 analytically ! ! D62 D(17,11,12,13) -66.9578 calculate D2E/DX2 analytically ! ! D63 D(17,11,12,18) 56.9787 calculate D2E/DX2 analytically ! ! D64 D(22,11,12,2) 62.4742 calculate D2E/DX2 analytically ! ! D65 D(22,11,12,13) 176.7101 calculate D2E/DX2 analytically ! ! D66 D(22,11,12,18) -59.3534 calculate D2E/DX2 analytically ! ! D67 D(2,12,13,14) 59.0712 calculate D2E/DX2 analytically ! ! D68 D(2,12,13,19) -121.792 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) -57.512 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,19) 121.6247 calculate D2E/DX2 analytically ! ! D71 D(18,12,13,14) -179.9051 calculate D2E/DX2 analytically ! ! D72 D(18,12,13,19) -0.7683 calculate D2E/DX2 analytically ! ! D73 D(12,13,14,15) -0.0016 calculate D2E/DX2 analytically ! ! D74 D(12,13,14,20) 179.0669 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,15) -179.0671 calculate D2E/DX2 analytically ! ! D76 D(19,13,14,20) 0.0014 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,3) -59.0654 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,10) 57.5161 calculate D2E/DX2 analytically ! ! D79 D(13,14,15,21) 179.9078 calculate D2E/DX2 analytically ! ! D80 D(20,14,15,3) 121.795 calculate D2E/DX2 analytically ! ! D81 D(20,14,15,10) -121.6235 calculate D2E/DX2 analytically ! ! D82 D(20,14,15,21) 0.7682 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 2.288114 -0.000255 0.368385 2 6 0 0.424365 0.779068 -0.839043 3 6 0 0.424302 -0.778438 -0.839694 4 1 0 3.346465 -0.000162 0.070711 5 1 0 2.100631 -0.000710 1.451409 6 1 0 0.473573 1.231765 -1.847728 7 1 0 0.473480 -1.230279 -1.848772 8 8 0 1.675235 -1.157741 -0.226649 9 8 0 1.675305 1.157775 -0.225658 10 6 0 -0.712098 -0.772614 1.422818 11 6 0 -0.711932 0.771473 1.423419 12 6 0 -0.795341 1.302429 -0.031277 13 6 0 -2.016557 0.671375 -0.674429 14 6 0 -2.016674 -0.670658 -0.674943 15 6 0 -0.795541 -1.302395 -0.032304 16 1 0 0.201308 -1.167717 1.902325 17 1 0 -1.565231 1.158467 2.006547 18 1 0 -0.820364 2.409134 -0.042173 19 1 0 -2.792508 1.309007 -1.066702 20 1 0 -2.792722 -1.307863 -1.067721 21 1 0 -0.820720 -2.409095 -0.044081 22 1 0 0.201574 1.166014 1.903202 23 1 0 -1.565501 -1.159894 2.005609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.353463 0.000000 3 C 2.353470 1.557506 0.000000 4 H 1.099417 3.158088 3.158099 0.000000 5 H 1.099132 2.943483 2.943483 1.859685 0.000000 6 H 3.117946 1.106707 2.249328 3.667637 3.879512 7 H 3.117954 2.249320 1.106714 3.667649 3.879517 8 O 1.438562 2.385567 1.443790 2.054611 2.082201 9 O 1.438561 1.443784 2.385576 2.054611 2.082197 10 C 3.272559 2.969054 2.531877 4.347047 2.916864 11 C 3.272451 2.531791 2.968995 4.346933 2.916772 12 C 3.371114 1.553729 2.543831 4.343006 3.504737 13 C 4.479815 2.448836 2.843776 5.456024 4.682106 14 C 4.479863 2.843820 2.448903 5.456082 4.682137 15 C 3.371209 2.543912 1.553842 4.343114 3.504797 16 H 2.840897 3.369692 2.778477 3.822304 2.274347 17 H 4.344477 3.492824 3.976296 5.405057 3.884638 18 H 3.954283 2.200334 3.513666 4.814553 4.070669 19 H 5.439334 3.268170 3.841461 6.379233 5.656770 20 H 5.439405 3.841513 3.268261 6.379320 5.656816 21 H 3.954426 3.513771 2.200483 4.814725 4.070762 22 H 2.840686 2.778358 3.369567 3.822084 2.274155 23 H 4.344607 3.976328 3.492932 5.405203 3.884761 6 7 8 9 10 6 H 0.000000 7 H 2.462044 0.000000 8 O 3.127559 2.020088 0.000000 9 O 2.020085 3.127568 2.315517 0.000000 10 C 4.014950 3.509751 2.927187 3.484763 0.000000 11 C 3.509657 4.014903 3.484704 2.927044 1.544087 12 C 2.216896 3.365680 3.492042 2.482499 2.535178 13 C 2.809166 3.345990 4.144333 3.750710 2.860972 14 C 3.346038 2.809256 3.750788 4.144362 2.472431 15 C 3.365766 2.217018 2.482626 3.492121 1.550810 16 H 4.460329 3.761478 2.589419 3.479784 1.104692 17 H 4.360909 4.972517 4.566465 3.934948 2.190353 18 H 2.514061 4.264172 4.357138 2.797844 3.504489 19 H 3.359055 4.210259 5.172162 4.548799 3.854732 20 H 4.210320 3.359186 4.548909 5.172205 3.289114 21 H 4.264293 2.514254 2.798037 4.357256 2.200378 22 H 3.761354 4.460208 3.479624 2.589208 2.196325 23 H 4.972530 4.361037 3.935143 4.566505 1.103597 11 12 13 14 15 11 C 0.000000 12 C 1.550811 0.000000 13 C 2.472454 1.517644 0.000000 14 C 2.860982 2.408119 1.342033 0.000000 15 C 2.535163 2.604825 2.408105 1.517643 0.000000 16 H 2.196319 3.291466 3.865339 3.436397 2.180513 17 H 1.103595 2.183159 2.761989 3.277177 3.287123 18 H 2.200376 1.107041 2.202370 3.364027 3.711626 19 H 3.289140 2.249627 1.078218 2.162052 3.446342 20 H 3.854750 3.446356 2.162057 1.078218 2.249633 21 H 3.504483 3.711634 3.364024 2.202375 1.107049 22 H 1.104694 2.180518 3.436416 3.865336 3.291423 23 H 2.190366 3.287110 3.277133 2.761932 2.183171 16 17 18 19 20 16 H 0.000000 17 H 2.922782 0.000000 18 H 4.197470 2.513215 0.000000 19 H 4.890012 3.312662 2.479776 0.000000 20 H 4.219601 4.128031 4.331052 2.616870 0.000000 21 H 2.524690 4.181730 4.818230 4.331049 2.479787 22 H 2.333731 1.769841 2.524716 4.219633 4.890016 23 H 1.769843 2.318361 4.181699 4.127968 3.312601 21 22 23 21 H 0.000000 22 H 4.197428 0.000000 23 H 2.513250 2.922822 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 2.294709 -0.000060 0.336390 2 6 0 0.417686 0.778780 -0.850614 3 6 0 0.417655 -0.778726 -0.850691 4 1 0 3.349700 -0.000053 0.027016 5 1 0 2.119230 -0.000120 1.421424 6 1 0 0.455710 1.231106 -1.859948 7 1 0 0.455668 -1.230938 -1.860085 8 8 0 1.675309 -1.157778 -0.251396 9 8 0 1.675331 1.157739 -0.251257 10 6 0 -0.693624 -0.772094 1.424263 11 6 0 -0.693490 0.771993 1.424294 12 6 0 -0.793014 1.302413 -0.029584 13 6 0 -2.021261 0.671096 -0.658942 14 6 0 -2.021351 -0.670938 -0.658961 15 6 0 -0.793161 -1.302412 -0.029651 16 1 0 0.225046 -1.167001 1.893772 17 1 0 -1.540289 1.159184 2.016692 18 1 0 -0.818185 2.409113 -0.040609 19 1 0 -2.801524 1.308567 -1.042834 20 1 0 -2.801683 -1.308303 -1.042888 21 1 0 -0.818441 -2.409117 -0.040741 22 1 0 0.225263 1.166730 1.893788 23 1 0 -1.540511 -1.159177 2.016610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9949556 1.1848912 1.0821419 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1807454194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ap3714\Desktop\3rdyearlab\ex2\product_exo_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113671491299 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.47D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.79D-02 Max=1.39D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.53D-03 Max=5.05D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.55D-04 Max=3.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.22D-04 Max=9.63D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=2.09D-05 Max=1.19D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.28D-06 Max=1.89D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 30 RMS=4.04D-07 Max=2.32D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 3 RMS=4.46D-08 Max=2.58D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=6.05D-09 Max=4.24D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.80 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16231 -1.10537 -1.04692 -0.97067 -0.95945 Alpha occ. eigenvalues -- -0.94988 -0.85911 -0.80713 -0.77378 -0.76135 Alpha occ. eigenvalues -- -0.66505 -0.64969 -0.63611 -0.61521 -0.56587 Alpha occ. eigenvalues -- -0.56244 -0.55614 -0.51825 -0.51800 -0.50281 Alpha occ. eigenvalues -- -0.49216 -0.48785 -0.47043 -0.46951 -0.43643 Alpha occ. eigenvalues -- -0.41419 -0.41380 -0.38132 -0.38062 -0.35623 Alpha virt. eigenvalues -- 0.02851 0.05997 0.08032 0.11104 0.12193 Alpha virt. eigenvalues -- 0.12539 0.13406 0.13938 0.14476 0.14675 Alpha virt. eigenvalues -- 0.15436 0.16558 0.17453 0.18614 0.19249 Alpha virt. eigenvalues -- 0.19605 0.20206 0.20289 0.20507 0.20910 Alpha virt. eigenvalues -- 0.22150 0.22226 0.22338 0.22459 0.23384 Alpha virt. eigenvalues -- 0.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.770476 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.897365 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.897361 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867832 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888595 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862257 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862257 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.486812 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.486816 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.256634 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.256622 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122212 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.172486 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.172491 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.122189 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859128 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.866125 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860102 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.853444 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.853443 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860107 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859125 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866122 Mulliken charges: 1 1 C 0.229524 2 C 0.102635 3 C 0.102639 4 H 0.132168 5 H 0.111405 6 H 0.137743 7 H 0.137743 8 O -0.486812 9 O -0.486816 10 C -0.256634 11 C -0.256622 12 C -0.122212 13 C -0.172486 14 C -0.172491 15 C -0.122189 16 H 0.140872 17 H 0.133875 18 H 0.139898 19 H 0.146556 20 H 0.146557 21 H 0.139893 22 H 0.140875 23 H 0.133878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.473097 2 C 0.240378 3 C 0.240382 8 O -0.486812 9 O -0.486816 10 C 0.018117 11 C 0.018128 12 C 0.017686 13 C -0.025930 14 C -0.025933 15 C 0.017704 APT charges: 1 1 C 0.477975 2 C 0.263397 3 C 0.263420 4 H 0.104465 5 H 0.041662 6 H 0.093354 7 H 0.093347 8 O -0.647388 9 O -0.647379 10 C -0.254549 11 C -0.254527 12 C -0.125361 13 C -0.194366 14 C -0.194378 15 C -0.125303 16 H 0.132297 17 H 0.127459 18 H 0.124193 19 H 0.168853 20 H 0.168856 21 H 0.124180 22 H 0.132299 23 H 0.127463 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.624102 2 C 0.356752 3 C 0.356767 8 O -0.647388 9 O -0.647379 10 C 0.005211 11 C 0.005231 12 C -0.001168 13 C -0.025513 14 C -0.025522 15 C -0.001124 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6019 Y= 0.0000 Z= 0.4157 Tot= 1.6550 N-N= 3.891807454194D+02 E-N=-7.019133376838D+02 KE=-3.769939569541D+01 Exact polarizability: 71.190 0.001 75.879 6.264 0.000 53.319 Approx polarizability: 51.222 0.001 61.836 7.414 0.000 38.397 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 --- -5.0949 -3.9955 -3.2205 -0.0025 0.0913 0.1013 Low frequencies --- 103.8671 155.9038 226.3699 Diagonal vibrational polarizability: 13.9851399 5.5471545 18.8714815 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 -- 103.8670 155.9038 226.3699 Red. masses -- 5.0745 2.3788 4.3514 Frc consts -- 0.0323 0.0341 0.1314 IR Inten -- 0.1642 15.2522 7.4681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.00 -0.20 0.00 0.21 -0.05 0.00 0.07 2 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 3 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.08 4 1 0.00 0.05 0.00 -0.07 0.00 0.64 -0.08 0.00 -0.06 5 1 0.00 0.42 0.00 -0.65 0.00 0.13 0.10 0.00 0.10 6 1 -0.19 -0.09 -0.08 -0.02 0.01 -0.04 0.14 0.02 -0.06 7 1 0.19 -0.09 0.08 -0.02 -0.01 -0.04 0.14 -0.02 -0.06 8 8 -0.06 0.04 0.29 0.03 0.03 -0.10 -0.12 -0.02 0.18 9 8 0.06 0.04 -0.29 0.03 -0.03 -0.10 -0.12 0.02 0.18 10 6 -0.08 -0.14 -0.04 0.05 0.00 0.00 0.21 0.00 -0.12 11 6 0.08 -0.14 0.04 0.05 0.00 0.00 0.21 0.00 -0.12 12 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 13 6 0.02 0.07 0.06 0.00 0.00 0.04 -0.08 0.00 0.05 14 6 -0.02 0.07 -0.06 0.00 0.00 0.04 -0.08 0.00 0.05 15 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 16 1 -0.13 -0.26 -0.03 0.05 -0.01 -0.01 0.30 0.00 -0.28 17 1 0.14 -0.10 0.10 0.05 0.00 0.01 0.31 0.00 0.02 18 1 0.12 -0.03 0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 19 1 0.04 0.14 0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 20 1 -0.04 0.14 -0.12 -0.01 0.00 0.07 -0.14 0.00 0.17 21 1 -0.12 -0.03 -0.17 0.02 0.00 0.00 -0.02 0.00 -0.12 22 1 0.13 -0.26 0.03 0.05 0.01 -0.01 0.29 0.01 -0.27 23 1 -0.14 -0.10 -0.10 0.05 0.00 0.01 0.32 -0.01 0.03 4 5 6 A A A Frequencies -- 230.5661 332.6423 349.4215 Red. masses -- 1.8275 4.4806 2.8153 Frc consts -- 0.0572 0.2921 0.2025 IR Inten -- 0.2265 0.6223 2.4497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.11 0.00 0.08 0.00 0.02 2 6 0.00 0.00 0.01 -0.04 -0.20 -0.06 0.08 -0.01 -0.02 3 6 0.00 0.00 -0.01 0.04 -0.20 0.06 0.08 0.01 -0.02 4 1 0.00 -0.06 0.00 0.00 0.30 0.00 0.09 0.00 0.04 5 1 0.00 0.03 0.00 0.00 0.02 0.00 0.06 0.00 0.02 6 1 -0.02 0.01 0.02 -0.03 -0.33 -0.12 0.12 0.00 -0.02 7 1 0.02 0.01 -0.02 0.03 -0.33 0.12 0.12 0.00 -0.02 8 8 -0.04 -0.02 0.05 0.20 0.03 -0.09 0.08 0.01 0.01 9 8 0.04 -0.02 -0.05 -0.20 0.03 0.09 0.08 -0.01 0.01 10 6 0.17 -0.01 -0.02 0.02 -0.05 0.01 -0.12 0.00 -0.07 11 6 -0.17 -0.01 0.02 -0.02 -0.05 -0.01 -0.12 0.00 -0.07 12 6 0.00 0.01 0.01 0.08 -0.02 -0.02 0.03 0.00 -0.09 13 6 0.01 0.03 -0.02 0.02 0.17 -0.01 -0.10 0.00 0.16 14 6 -0.01 0.03 0.02 -0.02 0.17 0.01 -0.10 0.00 0.16 15 6 0.00 0.01 -0.01 -0.08 -0.02 0.02 0.03 0.00 -0.09 16 1 0.37 0.18 -0.24 0.09 -0.01 -0.08 -0.18 0.00 0.05 17 1 -0.40 -0.22 -0.16 -0.10 -0.07 -0.11 -0.20 0.00 -0.19 18 1 0.03 0.01 0.03 0.31 -0.01 0.00 0.06 0.00 -0.14 19 1 0.03 0.04 -0.05 0.08 0.22 -0.02 -0.25 0.00 0.45 20 1 -0.03 0.04 0.05 -0.08 0.22 0.02 -0.25 0.00 0.45 21 1 -0.03 0.01 -0.03 -0.31 -0.01 0.00 0.06 0.00 -0.14 22 1 -0.37 0.18 0.24 -0.09 -0.01 0.08 -0.18 0.00 0.05 23 1 0.40 -0.22 0.16 0.10 -0.07 0.11 -0.20 0.00 -0.19 7 8 9 A A A Frequencies -- 371.7748 457.1440 534.4760 Red. masses -- 3.4013 4.1073 3.2032 Frc consts -- 0.2770 0.5057 0.5391 IR Inten -- 0.6526 2.3282 0.0185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.13 0.00 0.06 0.00 0.04 0.00 2 6 0.08 0.06 -0.03 0.00 0.00 0.16 0.12 -0.01 -0.05 3 6 -0.08 0.06 0.03 0.00 0.00 0.16 -0.12 -0.01 0.05 4 1 0.00 -0.03 0.00 0.16 0.00 0.16 0.00 -0.09 0.00 5 1 0.00 0.02 0.00 0.04 0.00 0.05 0.00 0.01 0.00 6 1 0.14 0.05 -0.03 0.00 -0.03 0.14 0.21 -0.07 -0.07 7 1 -0.14 0.05 0.03 0.00 0.03 0.14 -0.21 -0.07 0.07 8 8 -0.05 0.08 -0.04 0.15 0.04 -0.04 -0.08 0.10 -0.05 9 8 0.05 0.08 0.04 0.15 -0.04 -0.04 0.08 0.10 0.05 10 6 -0.02 -0.13 0.06 0.07 0.00 -0.03 0.00 0.00 0.03 11 6 0.02 -0.13 -0.06 0.07 0.00 -0.03 0.00 0.00 -0.03 12 6 0.07 -0.03 -0.06 -0.17 -0.03 -0.01 0.14 -0.06 -0.06 13 6 0.12 -0.01 -0.20 -0.17 0.00 -0.08 0.02 -0.07 0.15 14 6 -0.12 -0.01 0.20 -0.17 0.00 -0.09 -0.02 -0.07 -0.15 15 6 -0.07 -0.03 0.06 -0.17 0.03 -0.01 -0.14 -0.06 0.06 16 1 -0.02 -0.14 0.05 0.21 0.02 -0.28 0.11 0.05 -0.13 17 1 0.01 -0.09 -0.10 0.25 0.03 0.19 -0.13 0.01 -0.22 18 1 0.02 -0.03 0.05 -0.25 -0.03 -0.04 0.14 -0.06 -0.11 19 1 0.29 0.02 -0.49 -0.13 0.02 -0.13 -0.07 0.01 0.46 20 1 -0.29 0.02 0.49 -0.13 -0.02 -0.13 0.07 0.01 -0.46 21 1 -0.02 -0.03 -0.05 -0.25 0.03 -0.04 -0.14 -0.06 0.11 22 1 0.02 -0.14 -0.05 0.21 -0.02 -0.28 -0.11 0.05 0.13 23 1 -0.01 -0.09 0.10 0.25 -0.02 0.19 0.13 0.01 0.22 10 11 12 A A A Frequencies -- 570.4741 622.2173 691.0694 Red. masses -- 4.4285 6.3785 7.2686 Frc consts -- 0.8491 1.4550 2.0452 IR Inten -- 0.1528 3.0265 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 -0.02 0.00 -0.02 0.23 0.00 0.20 2 6 0.00 -0.07 0.09 -0.10 0.04 0.19 -0.13 -0.07 -0.12 3 6 0.00 -0.07 -0.09 -0.10 -0.04 0.19 -0.13 0.07 -0.12 4 1 0.00 0.06 0.00 -0.02 0.00 -0.01 0.19 0.00 -0.04 5 1 0.00 0.04 0.00 -0.04 0.00 -0.02 0.57 0.00 0.24 6 1 -0.11 -0.02 0.10 -0.09 -0.20 0.07 0.06 0.17 0.00 7 1 0.11 -0.02 -0.10 -0.09 0.20 0.07 0.06 -0.17 0.00 8 8 0.01 0.03 -0.01 0.00 0.00 -0.02 -0.05 0.38 -0.02 9 8 -0.01 0.03 0.01 0.00 0.00 -0.02 -0.05 -0.38 -0.02 10 6 -0.03 0.17 -0.18 -0.01 -0.04 -0.20 -0.01 0.00 0.00 11 6 0.03 0.17 0.18 -0.01 0.04 -0.20 -0.01 0.00 0.00 12 6 0.09 -0.05 0.15 -0.02 0.35 -0.02 0.00 0.04 0.02 13 6 0.18 -0.12 -0.02 0.16 0.01 0.08 0.04 0.00 0.02 14 6 -0.18 -0.12 0.02 0.16 -0.01 0.08 0.04 0.00 0.02 15 6 -0.09 -0.05 -0.15 -0.02 -0.35 -0.02 0.00 -0.04 0.02 16 1 0.01 0.11 -0.28 0.03 0.09 -0.16 -0.02 0.01 0.03 17 1 0.01 0.14 0.17 0.03 -0.07 -0.07 -0.03 -0.01 -0.02 18 1 0.04 -0.05 0.00 -0.08 0.33 -0.06 0.06 0.04 0.03 19 1 0.37 0.00 -0.21 -0.01 -0.17 0.09 0.07 -0.03 -0.10 20 1 -0.37 0.00 0.21 -0.01 0.17 0.09 0.07 0.03 -0.10 21 1 -0.04 -0.05 0.00 -0.08 -0.33 -0.06 0.06 -0.04 0.03 22 1 -0.01 0.11 0.28 0.03 -0.09 -0.16 -0.02 -0.01 0.03 23 1 -0.01 0.14 -0.17 0.03 0.07 -0.07 -0.03 0.01 -0.02 13 14 15 A A A Frequencies -- 748.8524 793.6321 826.9538 Red. masses -- 5.6990 1.2886 1.5249 Frc consts -- 1.8830 0.4782 0.6144 IR Inten -- 0.9745 19.1269 58.5257 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.04 0.21 -0.20 -0.01 0.00 0.03 0.03 0.02 -0.06 3 6 0.04 0.21 0.20 -0.01 0.00 0.03 0.03 -0.02 -0.06 4 1 0.00 0.29 0.00 0.00 0.00 -0.02 0.02 0.00 0.04 5 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 6 1 -0.05 0.18 -0.21 -0.02 -0.04 0.02 0.05 0.08 -0.02 7 1 0.05 0.18 0.21 -0.02 0.04 0.02 0.05 -0.08 -0.02 8 8 0.17 -0.13 0.04 0.00 0.00 0.00 0.02 -0.03 0.01 9 8 -0.17 -0.13 -0.04 0.00 0.00 0.00 0.02 0.03 0.01 10 6 -0.04 -0.02 0.01 0.09 0.00 -0.02 -0.03 -0.01 -0.03 11 6 0.04 -0.02 -0.01 0.09 0.00 -0.02 -0.03 0.01 -0.03 12 6 0.09 0.11 0.00 0.00 0.00 0.00 -0.02 0.03 0.02 13 6 0.14 -0.11 0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 14 6 -0.14 -0.11 -0.07 -0.04 0.00 0.01 -0.04 0.00 0.11 15 6 -0.09 0.11 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 16 1 0.08 -0.05 -0.20 -0.22 -0.28 0.28 0.04 0.09 -0.07 17 1 -0.12 -0.05 -0.19 -0.26 -0.30 -0.28 0.04 0.05 0.05 18 1 -0.12 0.10 0.12 -0.04 0.00 -0.01 0.00 0.02 -0.01 19 1 0.18 -0.02 0.11 0.07 0.02 -0.18 0.29 -0.02 -0.60 20 1 -0.18 -0.02 -0.11 0.07 -0.02 -0.18 0.29 0.02 -0.60 21 1 0.12 0.10 -0.12 -0.04 0.00 -0.01 0.00 -0.02 -0.01 22 1 -0.08 -0.05 0.20 -0.22 0.28 0.28 0.04 -0.09 -0.07 23 1 0.12 -0.05 0.19 -0.26 0.30 -0.28 0.04 -0.05 0.05 16 17 18 A A A Frequencies -- 895.0110 907.2345 924.2342 Red. masses -- 3.4147 2.5116 2.9651 Frc consts -- 1.6116 1.2180 1.4923 IR Inten -- 22.3972 19.2248 13.4736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 -0.03 0.22 -0.01 -0.12 0.14 0.00 -0.09 0.00 3 6 0.04 -0.03 -0.22 -0.01 0.12 0.14 0.00 -0.09 0.00 4 1 0.00 0.31 0.00 -0.05 0.00 -0.07 0.00 -0.24 0.00 5 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 6 1 -0.10 0.23 0.29 -0.13 -0.33 0.01 0.04 -0.41 -0.13 7 1 0.10 0.23 -0.29 -0.13 0.33 0.01 -0.04 -0.41 0.13 8 8 0.02 -0.05 0.02 -0.05 0.02 -0.03 -0.04 0.04 -0.02 9 8 -0.02 -0.05 -0.02 -0.05 -0.02 -0.03 0.04 0.04 0.02 10 6 0.00 -0.03 0.18 -0.02 0.01 -0.07 0.03 -0.05 -0.02 11 6 0.00 -0.03 -0.18 -0.02 -0.01 -0.07 -0.03 -0.05 0.02 12 6 0.03 0.06 -0.02 0.09 -0.11 -0.02 -0.03 0.25 0.00 13 6 0.11 -0.03 0.03 -0.01 0.00 0.04 0.06 -0.08 0.03 14 6 -0.11 -0.03 -0.03 -0.01 0.00 0.04 -0.06 -0.08 -0.03 15 6 -0.03 0.06 0.02 0.09 0.11 -0.02 0.03 0.25 0.00 16 1 -0.01 0.01 0.20 0.07 0.15 -0.09 -0.04 -0.17 0.03 17 1 -0.02 0.06 -0.25 0.06 0.17 -0.08 0.03 -0.20 0.18 18 1 0.01 0.07 -0.07 0.32 -0.09 -0.18 -0.03 0.21 -0.06 19 1 0.09 0.09 0.26 0.20 0.12 -0.17 -0.02 -0.20 -0.04 20 1 -0.09 0.09 -0.26 0.20 -0.12 -0.17 0.02 -0.20 0.04 21 1 -0.01 0.07 0.07 0.32 0.09 -0.18 0.03 0.21 0.06 22 1 0.01 0.01 -0.20 0.07 -0.15 -0.09 0.04 -0.17 -0.03 23 1 0.02 0.06 0.25 0.06 -0.17 -0.08 -0.03 -0.20 -0.18 19 20 21 A A A Frequencies -- 955.5605 965.3127 969.1350 Red. masses -- 1.5814 1.8177 2.3831 Frc consts -- 0.8508 0.9980 1.3188 IR Inten -- 0.1795 0.6648 8.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 -0.08 0.00 0.03 0.00 -0.01 2 6 0.02 0.01 -0.02 -0.01 0.01 -0.03 0.01 -0.07 -0.01 3 6 -0.02 0.01 0.02 0.01 0.01 0.03 0.01 0.07 -0.01 4 1 0.00 -0.01 0.00 0.00 -0.22 0.00 0.05 0.00 0.10 5 1 0.00 0.04 0.00 0.00 0.06 0.00 -0.09 0.00 -0.02 6 1 0.01 -0.01 -0.03 -0.11 -0.02 -0.04 0.11 -0.29 -0.12 7 1 -0.01 -0.01 0.03 0.11 -0.02 0.04 0.11 0.29 -0.12 8 8 0.01 0.00 0.00 0.01 0.03 0.00 -0.01 -0.01 0.00 9 8 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.01 0.01 0.00 10 6 0.08 0.01 -0.03 0.10 0.00 0.06 0.01 -0.14 0.15 11 6 -0.08 0.01 0.03 -0.10 0.00 -0.06 0.01 0.14 0.15 12 6 -0.01 -0.02 0.00 -0.03 -0.04 0.02 -0.01 0.08 -0.09 13 6 0.09 0.01 -0.10 0.04 0.01 0.11 -0.02 0.00 -0.01 14 6 -0.09 0.01 0.10 -0.04 0.01 -0.11 -0.02 0.00 -0.01 15 6 0.01 -0.02 0.00 0.03 -0.04 -0.02 -0.01 -0.08 -0.09 16 1 -0.07 0.02 0.23 -0.07 0.11 0.40 0.00 -0.17 0.09 17 1 0.11 -0.01 0.27 0.10 0.03 0.18 0.01 0.15 0.09 18 1 0.00 -0.02 0.02 0.00 -0.03 0.03 0.08 0.07 -0.46 19 1 -0.19 0.06 0.54 0.34 0.18 -0.23 -0.06 -0.10 -0.12 20 1 0.19 0.06 -0.54 -0.34 0.18 0.23 -0.06 0.10 -0.12 21 1 0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.08 -0.07 -0.46 22 1 0.07 0.02 -0.23 0.07 0.11 -0.40 0.00 0.17 0.09 23 1 -0.11 -0.01 -0.27 -0.10 0.03 -0.18 0.01 -0.15 0.09 22 23 24 A A A Frequencies -- 991.9691 994.6954 1035.7350 Red. masses -- 1.5923 1.8494 2.0484 Frc consts -- 0.9232 1.0781 1.2947 IR Inten -- 3.7250 44.7512 5.7815 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.11 0.00 0.16 0.00 -0.04 0.00 -0.11 2 6 -0.05 -0.05 -0.02 0.08 0.00 -0.01 0.05 0.04 0.06 3 6 -0.05 0.05 -0.02 -0.08 0.00 0.01 0.05 -0.04 0.06 4 1 0.31 0.00 0.66 0.00 0.61 0.00 0.02 0.00 0.10 5 1 -0.58 0.00 -0.17 0.00 -0.18 0.00 -0.28 0.00 -0.12 6 1 -0.06 0.00 0.00 0.36 0.09 0.03 0.12 0.23 0.14 7 1 -0.06 0.00 0.00 -0.36 0.09 -0.03 0.12 -0.23 0.14 8 8 -0.02 -0.01 0.04 -0.02 -0.08 0.00 -0.03 0.07 0.00 9 8 -0.02 0.01 0.04 0.02 -0.08 0.00 -0.03 -0.07 0.00 10 6 0.00 0.02 -0.02 0.06 -0.01 -0.05 -0.01 -0.04 -0.01 11 6 0.00 -0.02 -0.02 -0.06 -0.01 0.05 -0.01 0.04 -0.01 12 6 0.00 0.00 0.02 0.00 0.01 -0.02 -0.04 -0.09 -0.04 13 6 0.00 0.00 -0.01 -0.02 0.00 0.05 0.09 -0.03 0.06 14 6 0.00 0.00 -0.01 0.02 0.00 -0.05 0.09 0.03 0.06 15 6 0.00 0.00 0.02 0.00 0.01 0.02 -0.04 0.09 -0.04 16 1 0.00 0.02 0.00 -0.05 -0.03 0.12 -0.02 -0.23 -0.16 17 1 -0.01 -0.05 -0.01 0.08 -0.06 0.24 -0.02 -0.03 0.02 18 1 0.11 0.00 0.07 0.02 0.00 -0.08 -0.39 -0.09 -0.26 19 1 -0.01 0.01 0.04 0.07 -0.01 -0.16 0.08 -0.07 0.00 20 1 -0.01 -0.01 0.04 -0.07 -0.01 0.16 0.08 0.07 0.00 21 1 0.11 0.00 0.07 -0.02 0.00 0.08 -0.39 0.09 -0.26 22 1 0.00 -0.02 0.00 0.05 -0.03 -0.12 -0.02 0.23 -0.16 23 1 -0.01 0.05 -0.01 -0.08 -0.06 -0.24 -0.02 0.03 0.02 25 26 27 A A A Frequencies -- 1048.9884 1056.3594 1075.1867 Red. masses -- 2.2607 1.2757 2.3576 Frc consts -- 1.4656 0.8387 1.6058 IR Inten -- 5.2484 0.0119 19.9674 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.13 0.00 0.01 0.00 0.00 0.19 0.00 2 6 -0.02 -0.09 -0.05 0.06 0.01 0.04 -0.09 -0.03 -0.08 3 6 -0.02 0.09 -0.05 -0.06 0.01 -0.04 0.09 -0.03 0.08 4 1 0.04 0.00 -0.01 0.00 -0.46 0.00 0.00 -0.42 0.00 5 1 0.23 0.00 0.12 0.00 0.78 0.00 0.00 0.31 0.00 6 1 -0.25 -0.16 -0.09 0.13 0.16 0.09 0.17 0.00 -0.03 7 1 -0.25 0.16 -0.09 -0.13 0.16 -0.09 -0.17 0.00 0.03 8 8 -0.01 -0.08 -0.03 0.06 -0.03 0.00 -0.07 -0.07 -0.07 9 8 -0.01 0.08 -0.03 -0.06 -0.03 0.00 0.07 -0.07 0.07 10 6 -0.02 0.02 -0.02 0.01 0.00 -0.02 -0.05 0.01 0.02 11 6 -0.02 -0.02 -0.02 -0.01 0.00 0.02 0.05 0.01 -0.02 12 6 -0.08 -0.05 0.01 0.01 0.01 -0.02 -0.06 -0.01 0.03 13 6 0.10 -0.01 0.04 -0.02 0.00 0.01 0.04 0.01 0.00 14 6 0.10 0.01 0.04 0.02 0.00 -0.01 -0.04 0.01 0.00 15 6 -0.08 0.05 0.01 -0.01 0.01 0.02 0.06 -0.01 -0.03 16 1 -0.04 -0.32 -0.26 -0.02 -0.06 -0.01 0.05 0.16 -0.01 17 1 -0.03 -0.29 0.15 0.02 0.00 0.05 -0.05 -0.06 -0.08 18 1 -0.02 -0.05 -0.07 0.07 0.00 -0.09 -0.38 -0.02 0.17 19 1 -0.04 -0.18 0.03 -0.03 -0.05 -0.05 0.12 0.19 0.12 20 1 -0.04 0.18 0.03 0.03 -0.05 0.05 -0.12 0.19 -0.12 21 1 -0.02 0.05 -0.07 -0.07 0.00 0.09 0.38 -0.02 -0.17 22 1 -0.04 0.32 -0.26 0.02 -0.06 0.01 -0.05 0.17 0.01 23 1 -0.03 0.29 0.15 -0.02 0.00 -0.05 0.05 -0.06 0.08 28 29 30 A A A Frequencies -- 1085.2321 1089.9050 1093.2354 Red. masses -- 1.5588 1.2799 1.5839 Frc consts -- 1.0817 0.8958 1.1153 IR Inten -- 6.2666 1.9708 10.3290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 -0.08 0.00 -0.05 0.00 0.07 0.00 2 6 -0.07 0.00 -0.01 0.03 -0.05 0.00 -0.08 0.00 -0.05 3 6 -0.07 0.00 -0.01 0.03 0.05 0.00 0.08 0.00 0.05 4 1 0.02 0.00 0.02 -0.08 0.00 -0.11 0.00 -0.16 0.00 5 1 0.11 0.00 0.05 -0.04 0.00 -0.04 0.00 -0.02 0.00 6 1 -0.27 0.43 0.18 0.05 0.27 0.14 -0.11 0.20 0.05 7 1 -0.27 -0.43 0.18 0.05 -0.27 0.14 0.11 0.20 -0.05 8 8 0.02 -0.05 0.00 0.02 0.02 0.01 -0.04 -0.02 -0.03 9 8 0.02 0.05 0.00 0.02 -0.03 0.01 0.04 -0.02 0.03 10 6 0.01 -0.11 -0.03 -0.01 -0.01 -0.01 0.06 0.01 0.02 11 6 0.01 0.11 -0.03 -0.01 0.01 -0.01 -0.06 0.01 -0.02 12 6 0.02 -0.02 0.04 -0.01 0.03 0.03 0.05 0.01 0.03 13 6 0.00 -0.01 -0.02 -0.02 0.02 -0.02 -0.02 -0.03 -0.01 14 6 0.00 0.01 -0.02 -0.02 -0.02 -0.02 0.02 -0.03 0.01 15 6 0.02 0.02 0.04 -0.01 -0.03 0.03 -0.05 0.01 -0.03 16 1 0.01 0.05 0.07 -0.02 -0.18 -0.13 -0.04 -0.12 0.07 17 1 -0.01 0.18 -0.11 0.01 -0.25 0.19 0.05 0.20 0.00 18 1 0.01 -0.01 -0.30 0.47 0.03 -0.05 0.50 0.03 0.19 19 1 0.08 0.15 0.09 -0.06 -0.03 0.00 -0.13 -0.20 -0.07 20 1 0.08 -0.15 0.09 -0.06 0.03 0.00 0.13 -0.20 0.07 21 1 0.01 0.01 -0.30 0.47 -0.03 -0.05 -0.50 0.03 -0.19 22 1 0.01 -0.05 0.07 -0.02 0.18 -0.14 0.04 -0.12 -0.07 23 1 -0.01 -0.18 -0.11 0.01 0.25 0.19 -0.06 0.19 0.00 31 32 33 A A A Frequencies -- 1116.7086 1130.2836 1136.2743 Red. masses -- 1.5777 1.3648 1.1389 Frc consts -- 1.1592 1.0273 0.8663 IR Inten -- 0.9235 25.9959 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.03 0.00 0.01 0.00 0.00 0.00 2 6 0.10 -0.01 0.01 0.06 0.03 -0.01 -0.01 0.00 -0.01 3 6 -0.10 -0.01 -0.01 0.06 -0.03 -0.01 0.01 0.00 0.01 4 1 0.00 0.15 0.00 0.02 0.00 0.02 0.00 -0.03 0.00 5 1 0.00 0.13 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 6 1 0.10 -0.19 -0.07 -0.04 -0.19 -0.11 -0.04 0.14 0.05 7 1 -0.10 -0.19 0.07 -0.04 0.19 -0.11 0.04 0.14 -0.05 8 8 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 9 8 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 10 6 -0.01 0.02 0.07 -0.02 -0.05 -0.02 -0.07 0.00 0.00 11 6 0.01 0.02 -0.07 -0.02 0.05 -0.02 0.07 0.00 0.00 12 6 0.00 0.01 0.09 0.03 0.03 0.05 0.01 0.01 -0.01 13 6 -0.02 -0.01 -0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 14 6 0.02 -0.01 0.02 -0.04 0.00 -0.02 0.00 -0.01 0.00 15 6 0.00 0.01 -0.09 0.03 -0.03 0.05 -0.01 0.01 0.01 16 1 0.04 0.21 0.10 -0.01 -0.10 -0.09 0.05 0.41 0.14 17 1 0.00 0.05 -0.08 0.03 -0.22 0.22 -0.03 -0.44 0.15 18 1 -0.01 0.01 0.55 -0.13 0.02 -0.05 0.24 0.01 -0.06 19 1 -0.12 -0.16 -0.03 0.26 0.46 0.15 -0.04 -0.07 -0.02 20 1 0.12 -0.16 0.03 0.26 -0.46 0.15 0.04 -0.07 0.02 21 1 0.01 0.01 -0.55 -0.13 -0.02 -0.05 -0.24 0.01 0.06 22 1 -0.04 0.21 -0.10 -0.01 0.11 -0.09 -0.05 0.41 -0.14 23 1 0.00 0.05 0.08 0.03 0.22 0.22 0.03 -0.44 -0.15 34 35 36 A A A Frequencies -- 1145.2790 1161.6230 1194.7873 Red. masses -- 2.7086 2.0863 1.7118 Frc consts -- 2.0932 1.6587 1.4398 IR Inten -- 114.9434 65.0367 4.4100 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 -0.11 0.00 -0.07 0.04 0.00 0.03 2 6 0.19 0.00 0.02 -0.01 -0.11 -0.05 -0.04 -0.02 0.02 3 6 0.19 0.00 0.02 -0.01 0.11 -0.05 -0.04 0.02 0.02 4 1 0.05 0.00 0.02 -0.08 0.00 -0.08 0.02 0.00 0.02 5 1 -0.11 0.00 0.01 0.02 0.00 -0.03 0.02 0.00 0.02 6 1 -0.19 0.14 0.06 0.02 -0.21 -0.09 0.26 0.23 0.12 7 1 -0.19 -0.14 0.06 0.02 0.21 -0.09 0.26 -0.23 0.12 8 8 -0.12 0.00 -0.06 0.07 0.03 0.05 -0.02 -0.04 -0.03 9 8 -0.13 0.00 -0.06 0.07 -0.03 0.05 -0.02 0.04 -0.03 10 6 0.02 -0.01 -0.03 0.01 -0.01 -0.05 0.00 0.13 0.05 11 6 0.02 0.01 -0.03 0.01 0.01 -0.05 0.00 -0.13 0.05 12 6 -0.02 0.03 0.07 -0.04 -0.01 0.10 0.00 0.03 -0.07 13 6 -0.03 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.01 14 6 -0.03 0.00 -0.02 0.02 0.02 -0.01 0.01 0.00 0.01 15 6 -0.02 -0.03 0.07 -0.04 0.01 0.10 0.00 -0.03 -0.07 16 1 -0.01 0.30 0.27 0.00 0.35 0.27 0.00 0.23 0.14 17 1 0.03 -0.05 0.03 0.01 -0.16 0.07 0.02 -0.25 0.16 18 1 0.02 0.01 -0.14 -0.25 -0.03 -0.31 -0.04 0.01 -0.32 19 1 -0.27 -0.32 -0.08 -0.06 -0.07 0.06 0.16 0.21 0.05 20 1 -0.27 0.32 -0.08 -0.06 0.07 0.06 0.16 -0.21 0.05 21 1 0.02 -0.01 -0.14 -0.25 0.03 -0.31 -0.04 -0.01 -0.32 22 1 -0.01 -0.30 0.27 0.00 -0.35 0.27 0.00 -0.23 0.14 23 1 0.03 0.05 0.03 0.01 0.16 0.07 0.02 0.25 0.16 37 38 39 A A A Frequencies -- 1210.3501 1213.0041 1218.3037 Red. masses -- 2.1985 1.4898 1.6178 Frc consts -- 1.8976 1.2916 1.4148 IR Inten -- 0.1236 1.9154 9.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.05 0.00 0.02 0.00 0.02 2 6 0.10 -0.07 -0.10 0.00 -0.07 -0.02 0.03 -0.10 0.00 3 6 -0.10 -0.07 0.10 0.00 -0.07 0.02 0.03 0.10 0.00 4 1 0.00 0.03 0.00 0.00 -0.20 0.00 -0.02 0.00 -0.08 5 1 0.00 -0.09 0.00 0.00 -0.32 0.00 -0.06 0.00 0.00 6 1 -0.26 0.37 0.11 0.41 0.35 0.17 0.50 0.07 0.07 7 1 0.25 0.37 -0.11 -0.42 0.35 -0.17 0.50 -0.06 0.07 8 8 0.00 0.01 -0.01 0.03 0.05 0.04 -0.03 -0.03 -0.03 9 8 0.00 0.01 0.01 -0.03 0.05 -0.04 -0.03 0.03 -0.03 10 6 0.00 0.00 0.08 -0.01 0.00 -0.02 0.02 -0.05 -0.02 11 6 0.00 0.00 -0.08 0.01 0.00 0.02 0.02 0.05 -0.02 12 6 -0.04 0.02 0.14 -0.07 0.02 -0.03 -0.09 0.01 0.04 13 6 0.01 0.02 -0.02 0.04 0.00 0.01 0.02 0.01 0.00 14 6 -0.01 0.02 0.02 -0.04 0.00 -0.01 0.02 -0.01 0.00 15 6 0.04 0.02 -0.14 0.07 0.02 0.03 -0.09 -0.01 0.04 16 1 0.03 -0.12 -0.10 0.00 -0.05 -0.06 -0.01 -0.02 0.03 17 1 0.01 -0.01 -0.02 -0.03 0.07 -0.08 -0.03 0.22 -0.19 18 1 -0.13 0.01 -0.41 0.08 0.02 0.23 0.01 0.01 0.24 19 1 -0.08 -0.09 0.00 0.05 0.04 0.03 0.11 0.18 0.12 20 1 0.08 -0.08 0.00 -0.05 0.04 -0.03 0.11 -0.18 0.12 21 1 0.13 0.01 0.41 -0.08 0.02 -0.24 0.01 -0.01 0.25 22 1 -0.03 -0.12 0.10 0.00 -0.05 0.06 -0.01 0.02 0.03 23 1 -0.01 -0.01 0.03 0.03 0.07 0.08 -0.03 -0.22 -0.19 40 41 42 A A A Frequencies -- 1230.7171 1241.2140 1262.6810 Red. masses -- 1.4874 1.7906 1.6027 Frc consts -- 1.3274 1.6254 1.5055 IR Inten -- 0.6202 2.9970 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 0.00 0.03 0.00 0.02 0.00 2 6 0.00 -0.05 -0.01 -0.08 0.08 0.01 -0.06 0.03 0.02 3 6 0.00 -0.05 0.01 -0.08 -0.08 0.01 0.06 0.03 -0.02 4 1 0.00 -0.12 0.00 0.05 0.00 0.10 0.00 -0.34 0.00 5 1 0.00 -0.15 0.00 0.08 0.00 0.02 0.00 -0.32 0.00 6 1 -0.20 0.23 0.11 0.51 -0.08 -0.04 0.45 -0.12 -0.04 7 1 0.20 0.23 -0.11 0.51 0.08 -0.04 -0.45 -0.12 0.04 8 8 0.01 0.01 0.00 -0.02 -0.03 -0.02 0.03 0.01 0.03 9 8 -0.01 0.01 0.00 -0.02 0.03 -0.02 -0.03 0.01 -0.03 10 6 0.02 0.00 -0.03 -0.02 -0.08 -0.05 0.02 -0.01 0.05 11 6 -0.02 0.00 0.03 -0.02 0.08 -0.05 -0.02 -0.01 -0.05 12 6 0.12 0.01 -0.06 0.07 -0.06 0.05 0.08 -0.01 0.09 13 6 -0.02 0.02 0.01 -0.01 -0.01 -0.01 -0.02 0.01 -0.02 14 6 0.02 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 0.02 15 6 -0.12 0.01 0.06 0.07 0.06 0.05 -0.08 -0.01 -0.09 16 1 -0.03 0.04 0.11 0.01 0.07 0.03 0.06 0.09 0.00 17 1 0.02 -0.05 0.09 0.03 -0.21 0.20 0.10 0.01 0.12 18 1 -0.47 0.00 0.22 0.07 -0.04 -0.04 -0.12 -0.01 -0.26 19 1 -0.12 -0.18 -0.09 -0.16 -0.24 -0.07 -0.10 -0.12 -0.05 20 1 0.12 -0.18 0.09 -0.16 0.24 -0.07 0.10 -0.12 0.05 21 1 0.47 0.00 -0.22 0.07 0.04 -0.04 0.12 -0.01 0.26 22 1 0.03 0.04 -0.11 0.01 -0.07 0.03 -0.06 0.09 0.00 23 1 -0.02 -0.05 -0.09 0.03 0.21 0.20 -0.10 0.01 -0.12 43 44 45 A A A Frequencies -- 1265.7551 1283.8806 1287.7460 Red. masses -- 1.9364 1.1903 1.1448 Frc consts -- 1.8278 1.1560 1.1185 IR Inten -- 3.3537 10.5563 2.1301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 -0.05 2 6 -0.01 -0.13 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 3 6 -0.01 0.13 0.01 -0.01 -0.01 0.00 0.03 0.02 0.01 4 1 -0.05 0.00 -0.15 0.00 -0.03 0.00 0.14 0.00 0.64 5 1 -0.12 0.00 -0.01 0.00 -0.03 0.00 0.67 0.00 0.07 6 1 -0.02 0.21 0.13 -0.08 0.04 0.02 0.00 0.04 0.03 7 1 -0.02 -0.21 0.13 0.08 0.04 -0.02 0.00 -0.04 0.03 8 8 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 9 8 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 10 6 -0.02 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.02 0.02 11 6 -0.02 0.02 0.00 0.00 -0.01 -0.05 0.00 0.02 0.02 12 6 0.14 0.04 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 13 6 -0.05 -0.01 -0.01 -0.05 -0.04 -0.02 0.00 0.00 0.00 14 6 -0.05 0.01 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 15 6 0.14 -0.04 -0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 16 1 0.00 -0.09 -0.08 0.25 0.09 -0.35 0.09 0.09 -0.08 17 1 0.05 -0.09 0.16 0.29 0.06 0.34 -0.10 -0.09 -0.07 18 1 -0.47 0.01 0.27 0.02 0.02 0.11 -0.04 0.00 0.07 19 1 -0.10 -0.13 -0.10 0.14 0.23 0.07 0.00 0.01 0.00 20 1 -0.10 0.12 -0.10 -0.14 0.23 -0.07 0.00 -0.01 0.00 21 1 -0.47 -0.01 0.27 -0.02 0.02 -0.11 -0.04 0.00 0.07 22 1 0.00 0.09 -0.08 -0.25 0.09 0.35 0.09 -0.09 -0.08 23 1 0.05 0.09 0.16 -0.29 0.06 -0.34 -0.10 0.09 -0.07 46 47 48 A A A Frequencies -- 1290.4453 1295.4435 1298.5058 Red. masses -- 1.5010 1.1764 1.5946 Frc consts -- 1.4727 1.1632 1.5841 IR Inten -- 4.2278 14.6268 11.4223 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 -0.14 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.03 3 6 0.02 0.00 0.00 0.00 0.00 0.00 0.08 -0.04 0.03 4 1 0.00 0.14 0.00 -0.05 0.00 -0.23 0.00 0.63 0.00 5 1 0.00 0.15 0.00 -0.24 0.00 -0.02 0.00 0.58 0.00 6 1 -0.01 -0.01 0.00 -0.06 0.00 0.00 0.25 0.12 0.06 7 1 0.01 -0.01 0.00 -0.06 0.00 0.00 -0.25 0.12 -0.06 8 8 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.04 0.03 -0.01 9 8 0.02 0.00 0.01 0.01 0.00 0.00 0.04 0.03 0.01 10 6 -0.01 -0.06 -0.02 0.01 -0.06 0.04 0.01 0.02 0.03 11 6 0.01 -0.06 0.02 0.01 0.06 0.04 -0.01 0.02 -0.03 12 6 -0.04 -0.02 -0.03 -0.02 -0.01 -0.03 0.04 0.01 0.03 13 6 0.09 0.06 0.05 0.01 0.00 0.01 -0.02 -0.01 -0.01 14 6 -0.09 0.06 -0.05 0.01 0.00 0.01 0.02 -0.01 0.01 15 6 0.04 -0.02 0.03 -0.02 0.01 -0.03 -0.04 0.01 -0.03 16 1 0.21 0.29 -0.13 0.27 0.33 -0.18 -0.01 -0.05 -0.01 17 1 0.19 0.33 0.04 -0.28 -0.31 -0.17 0.01 -0.08 0.06 18 1 -0.01 -0.01 -0.08 0.03 -0.01 0.11 -0.10 0.01 -0.01 19 1 -0.19 -0.34 -0.10 0.02 0.02 0.00 0.00 0.02 0.01 20 1 0.19 -0.34 0.10 0.02 -0.02 0.00 -0.01 0.02 -0.01 21 1 0.01 -0.01 0.08 0.03 0.01 0.11 0.10 0.01 0.01 22 1 -0.21 0.29 0.13 0.27 -0.33 -0.18 0.01 -0.05 0.01 23 1 -0.19 0.33 -0.04 -0.28 0.31 -0.17 -0.01 -0.08 -0.06 49 50 51 A A A Frequencies -- 1300.1712 1327.6346 1740.7073 Red. masses -- 1.4987 1.6376 8.4061 Frc consts -- 1.4927 1.7007 15.0071 IR Inten -- 25.0856 14.5819 0.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.02 -0.02 0.00 -0.01 0.00 4 1 -0.01 0.00 -0.03 0.00 -0.04 0.00 0.00 0.00 0.00 5 1 -0.03 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 1 0.14 -0.02 -0.02 0.00 -0.07 -0.03 0.00 -0.01 0.00 7 1 0.14 0.02 -0.01 0.00 -0.07 0.03 0.00 0.01 0.00 8 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.08 0.02 0.00 0.09 0.08 0.00 -0.01 0.00 11 6 0.00 -0.08 0.02 0.00 0.09 -0.08 0.00 0.01 0.00 12 6 0.05 0.03 0.10 -0.03 -0.06 -0.03 0.00 -0.04 0.00 13 6 -0.03 0.00 -0.02 0.07 0.05 0.04 0.04 0.58 0.02 14 6 -0.03 0.00 -0.02 -0.07 0.05 -0.04 0.04 -0.58 0.02 15 6 0.05 -0.03 0.10 0.03 -0.06 0.03 0.00 0.04 0.00 16 1 0.14 -0.12 -0.40 -0.02 -0.36 -0.25 0.00 0.01 0.01 17 1 -0.18 0.09 -0.32 0.00 -0.35 0.22 0.00 -0.01 0.01 18 1 -0.07 0.02 -0.32 0.02 -0.03 0.13 -0.21 0.01 -0.11 19 1 -0.08 -0.06 -0.01 -0.13 -0.23 -0.07 -0.26 0.15 -0.13 20 1 -0.08 0.06 -0.01 0.13 -0.23 0.07 -0.26 -0.15 -0.13 21 1 -0.07 -0.02 -0.32 -0.02 -0.03 -0.13 -0.21 -0.01 -0.11 22 1 0.14 0.12 -0.40 0.02 -0.36 0.25 0.00 -0.01 0.01 23 1 -0.18 -0.09 -0.32 0.00 -0.35 -0.22 0.00 0.01 0.01 52 53 54 A A A Frequencies -- 2655.7505 2665.9403 2687.9207 Red. masses -- 1.0904 1.0813 1.0921 Frc consts -- 4.5311 4.5277 4.6487 IR Inten -- 20.0055 0.1329 85.2062 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 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 0.00 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 -0.51 0.00 0.11 0.00 0.00 0.00 -0.07 0.00 0.02 5 1 -0.10 0.00 0.84 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 7 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 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 0.06 0.00 0.00 0.06 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 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 6 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 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 -0.42 0.19 -0.24 -0.42 0.20 -0.24 17 1 0.00 0.00 0.00 0.35 -0.18 -0.27 -0.34 0.18 0.27 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.01 0.42 0.19 0.24 -0.42 -0.20 -0.24 23 1 0.00 0.00 0.00 -0.35 -0.18 0.27 -0.34 -0.18 0.27 55 56 57 A A A Frequencies -- 2693.4673 2699.6586 2702.0363 Red. masses -- 1.0671 1.0548 1.0548 Frc consts -- 4.5613 4.5296 4.5373 IR Inten -- 17.4555 52.4424 38.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 -0.01 2 6 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 -0.01 0.03 3 6 0.00 0.02 0.04 0.00 -0.01 -0.03 0.00 0.01 0.03 4 1 0.00 0.00 0.00 0.54 0.00 -0.15 0.61 0.00 -0.17 5 1 0.00 0.00 0.00 -0.06 0.00 0.36 -0.07 0.00 0.38 6 1 -0.01 -0.28 0.64 -0.01 -0.21 0.47 0.01 0.19 -0.42 7 1 0.01 -0.28 -0.65 -0.01 0.21 0.47 0.01 -0.19 -0.42 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 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 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 17 1 0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.01 0.02 18 1 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 23 1 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 58 59 60 A A A Frequencies -- 2717.4544 2718.8916 2745.7977 Red. masses -- 1.0676 1.0683 1.0518 Frc consts -- 4.6448 4.6528 4.6723 IR Inten -- 94.9203 2.9739 28.2119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 1 0.00 -0.02 0.04 0.00 0.04 -0.09 0.00 0.00 0.00 7 1 0.00 -0.02 -0.05 0.00 -0.04 -0.09 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 0.01 0.00 0.00 0.01 0.00 0.03 -0.03 11 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.03 12 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 16 1 -0.03 0.01 -0.01 -0.04 0.02 -0.02 0.40 -0.17 0.20 17 1 -0.03 0.01 0.02 0.04 -0.02 -0.03 0.40 -0.18 -0.27 18 1 0.02 -0.69 0.01 -0.02 0.70 -0.01 0.00 -0.05 0.00 19 1 -0.03 0.02 -0.01 0.05 -0.04 0.02 0.00 0.00 0.00 20 1 0.03 0.02 0.01 0.05 0.04 0.02 0.00 0.00 0.00 21 1 -0.02 -0.71 -0.01 -0.02 -0.68 -0.01 0.00 -0.05 0.00 22 1 0.03 0.01 0.01 -0.04 -0.02 -0.02 -0.40 -0.16 -0.20 23 1 0.03 0.01 -0.02 0.04 0.02 -0.03 -0.40 -0.18 0.28 61 62 63 A A A Frequencies -- 2746.1747 2764.7508 2777.4106 Red. masses -- 1.0450 1.0716 1.0845 Frc consts -- 4.6434 4.8263 4.9290 IR Inten -- 41.9456 96.1582 89.2199 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 0.01 0.00 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -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 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.04 -0.04 0.02 14 6 0.00 0.00 0.00 0.04 0.04 0.02 0.04 0.04 0.02 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.39 -0.16 0.20 0.00 0.00 0.00 0.02 -0.01 0.01 17 1 -0.41 0.18 0.28 0.00 0.00 0.00 -0.02 0.01 0.01 18 1 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 19 1 0.03 -0.02 0.01 0.51 -0.42 0.25 -0.50 0.42 -0.25 20 1 0.03 0.02 0.01 -0.51 -0.42 -0.25 -0.50 -0.42 -0.25 21 1 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 22 1 0.40 0.16 0.20 0.00 0.00 0.00 0.02 0.01 0.01 23 1 -0.40 -0.18 0.28 0.00 0.00 0.00 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 904.652321523.128231667.74916 X 0.99996 0.00000 0.00871 Y 0.00000 1.00000 -0.00001 Z -0.00871 0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09574 0.05687 0.05193 Rotational constants (GHZ): 1.99496 1.18489 1.08214 Zero-point vibrational energy 484666.6 (Joules/Mol) 115.83810 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.44 224.31 325.70 331.73 478.60 (Kelvin) 502.74 534.90 657.73 768.99 820.78 895.23 994.29 1077.43 1141.86 1189.80 1287.72 1305.31 1329.77 1374.84 1388.87 1394.37 1427.22 1431.14 1490.19 1509.26 1519.86 1546.95 1561.41 1568.13 1572.92 1606.69 1626.22 1634.84 1647.80 1671.31 1719.03 1741.42 1745.24 1752.87 1770.73 1785.83 1816.71 1821.14 1847.22 1852.78 1856.66 1863.85 1868.26 1870.65 1910.17 2504.49 3821.03 3835.69 3867.31 3875.29 3884.20 3887.62 3909.81 3911.87 3950.59 3951.13 3977.85 3996.07 Zero-point correction= 0.184600 (Hartree/Particle) Thermal correction to Energy= 0.192919 Thermal correction to Enthalpy= 0.193863 Thermal correction to Gibbs Free Energy= 0.151646 Sum of electronic and zero-point Energies= 0.070928 Sum of electronic and thermal Energies= 0.079247 Sum of electronic and thermal Enthalpies= 0.080191 Sum of electronic and thermal Free Energies= 0.037974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.058 35.041 88.854 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.220 Vibrational 119.281 29.079 18.665 Vibration 1 0.605 1.946 3.380 Vibration 2 0.620 1.896 2.599 Vibration 3 0.650 1.801 1.908 Vibration 4 0.652 1.794 1.875 Vibration 5 0.715 1.610 1.247 Vibration 6 0.727 1.576 1.169 Vibration 7 0.743 1.530 1.072 Vibration 8 0.815 1.345 0.774 Vibration 9 0.889 1.174 0.577 Vibration 10 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.176996D-69 -69.752035 -160.609997 Total V=0 0.143806D+16 15.157777 34.902072 Vib (Bot) 0.442450D-83 -83.354136 -191.929990 Vib (Bot) 1 0.197437D+01 0.295428 0.680247 Vib (Bot) 2 0.129835D+01 0.113391 0.261091 Vib (Bot) 3 0.871446D+00 -0.059760 -0.137602 Vib (Bot) 4 0.854027D+00 -0.068529 -0.157793 Vib (Bot) 5 0.560788D+00 -0.251201 -0.578412 Vib (Bot) 6 0.528212D+00 -0.277191 -0.638257 Vib (Bot) 7 0.489108D+00 -0.310595 -0.715171 Vib (Bot) 8 0.372944D+00 -0.428356 -0.986326 Vib (Bot) 9 0.297977D+00 -0.525818 -1.210740 Vib (Bot) 10 0.269659D+00 -0.569185 -1.310598 Vib (V=0) 0.359482D+02 1.555677 3.582079 Vib (V=0) 1 0.253669D+01 0.404268 0.930861 Vib (V=0) 2 0.189130D+01 0.276759 0.637262 Vib (V=0) 3 0.150470D+01 0.177449 0.408592 Vib (V=0) 4 0.148963D+01 0.173078 0.398526 Vib (V=0) 5 0.125132D+01 0.097369 0.224200 Vib (V=0) 6 0.122733D+01 0.088961 0.204841 Vib (V=0) 7 0.119945D+01 0.078981 0.181861 Vib (V=0) 8 0.112377D+01 0.050677 0.116688 Vib (V=0) 9 0.108206D+01 0.034250 0.078864 Vib (V=0) 10 0.106808D+01 0.028604 0.065863 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.542651D+06 5.734521 13.204222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018008 -0.000001190 0.000045934 2 6 -0.000010186 -0.000030730 -0.000002768 3 6 -0.000039545 0.000006793 0.000020988 4 1 -0.000003010 -0.000000127 -0.000010518 5 1 -0.000005396 -0.000000178 -0.000016001 6 1 0.000013408 0.000010933 -0.000048108 7 1 0.000007883 -0.000012541 -0.000038589 8 8 0.000004325 -0.000007803 -0.000002857 9 8 0.000016423 0.000007961 -0.000002512 10 6 -0.000040145 -0.000035638 -0.000072484 11 6 -0.000049237 0.000035615 -0.000065165 12 6 0.000055994 -0.000048285 0.000071259 13 6 -0.000050174 0.000028778 -0.000039868 14 6 -0.000039110 -0.000028749 -0.000045051 15 6 0.000092667 0.000063933 0.000047827 16 1 0.000023184 -0.000012727 0.000047155 17 1 0.000014669 0.000006670 0.000025792 18 1 -0.000029793 0.000045985 0.000002941 19 1 0.000002035 -0.000023888 0.000006380 20 1 0.000002049 0.000024486 0.000007279 21 1 -0.000022461 -0.000036159 -0.000002216 22 1 0.000022695 0.000012501 0.000046596 23 1 0.000015719 -0.000005642 0.000023986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092667 RMS 0.000033022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048915 RMS 0.000013692 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 --- 0.00304 0.00342 0.00345 0.01023 0.01400 Eigenvalues --- 0.01802 0.02106 0.02271 0.02288 0.03036 Eigenvalues --- 0.03080 0.03178 0.03335 0.03683 0.03891 Eigenvalues --- 0.04048 0.04117 0.04837 0.05031 0.05661 Eigenvalues --- 0.05792 0.06187 0.06268 0.06546 0.06942 Eigenvalues --- 0.07120 0.07349 0.07768 0.07933 0.08606 Eigenvalues --- 0.09081 0.09307 0.09599 0.09656 0.10126 Eigenvalues --- 0.14224 0.16041 0.18335 0.22463 0.23196 Eigenvalues --- 0.23599 0.24380 0.25012 0.25118 0.25244 Eigenvalues --- 0.25364 0.25404 0.25570 0.25910 0.26703 Eigenvalues --- 0.27439 0.28125 0.29569 0.29838 0.30206 Eigenvalues --- 0.30687 0.31720 0.33284 0.33304 0.34924 Eigenvalues --- 0.41824 0.46293 0.64360 Angle between quadratic step and forces= 56.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016263 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 2.07760 0.00000 0.00000 -0.00001 -0.00001 2.07759 R2 2.07706 -0.00001 0.00000 -0.00008 -0.00008 2.07698 R3 2.71849 0.00001 0.00000 0.00004 0.00004 2.71853 R4 2.71849 0.00001 0.00000 0.00005 0.00005 2.71853 R5 2.94326 0.00000 0.00000 0.00002 0.00002 2.94328 R6 2.09137 0.00005 0.00000 0.00017 0.00017 2.09154 R7 2.72836 0.00002 0.00000 0.00006 0.00006 2.72841 R8 2.93612 0.00004 0.00000 0.00007 0.00007 2.93619 R9 2.09139 0.00004 0.00000 0.00016 0.00016 2.09154 R10 2.72837 0.00001 0.00000 0.00004 0.00004 2.72841 R11 2.93634 -0.00001 0.00000 -0.00015 -0.00015 2.93619 R12 2.91790 0.00004 0.00000 0.00013 0.00013 2.91803 R13 2.93061 0.00000 0.00000 -0.00019 -0.00019 2.93041 R14 2.08757 0.00004 0.00000 0.00018 0.00018 2.08775 R15 2.08550 0.00000 0.00000 0.00001 0.00001 2.08550 R16 2.93061 0.00000 0.00000 -0.00019 -0.00019 2.93041 R17 2.08549 0.00000 0.00000 0.00001 0.00001 2.08550 R18 2.08757 0.00004 0.00000 0.00018 0.00018 2.08775 R19 2.86793 0.00005 0.00000 0.00020 0.00020 2.86813 R20 2.09201 0.00005 0.00000 0.00018 0.00018 2.09218 R21 2.53608 0.00000 0.00000 0.00001 0.00001 2.53609 R22 2.03754 -0.00002 0.00000 -0.00009 -0.00009 2.03745 R23 2.86793 0.00005 0.00000 0.00020 0.00020 2.86813 R24 2.03754 -0.00002 0.00000 -0.00009 -0.00009 2.03745 R25 2.09202 0.00004 0.00000 0.00017 0.00017 2.09218 A1 2.01639 0.00001 0.00000 0.00019 0.00019 2.01658 A2 1.87360 0.00000 0.00000 -0.00007 -0.00007 1.87353 A3 1.87360 0.00000 0.00000 -0.00008 -0.00008 1.87353 A4 1.91194 0.00000 0.00000 0.00001 0.00001 1.91196 A5 1.91194 0.00000 0.00000 0.00002 0.00002 1.91196 A6 1.87069 -0.00001 0.00000 -0.00010 -0.00010 1.87058 A7 1.99179 0.00000 0.00000 -0.00006 -0.00006 1.99173 A8 1.83642 0.00000 0.00000 -0.00003 -0.00003 1.83639 A9 1.91455 0.00000 0.00000 -0.00003 -0.00003 1.91452 A10 1.81460 0.00000 0.00000 -0.00008 -0.00008 1.81452 A11 1.95084 0.00001 0.00000 0.00015 0.00015 1.95099 A12 1.95082 0.00000 0.00000 0.00004 0.00004 1.95086 A13 1.99177 0.00000 0.00000 -0.00004 -0.00004 1.99173 A14 1.83641 0.00000 0.00000 -0.00002 -0.00002 1.83639 A15 1.91454 0.00001 0.00000 -0.00002 -0.00002 1.91452 A16 1.81459 0.00000 0.00000 -0.00007 -0.00007 1.81452 A17 1.95086 0.00000 0.00000 0.00013 0.00013 1.95099 A18 1.95085 -0.00001 0.00000 0.00001 0.00001 1.95086 A19 1.91068 0.00001 0.00000 -0.00002 -0.00002 1.91066 A20 1.91068 0.00000 0.00000 -0.00002 -0.00002 1.91066 A21 1.91983 0.00000 0.00000 -0.00002 -0.00002 1.91981 A22 1.93628 -0.00001 0.00000 -0.00010 -0.00010 1.93618 A23 1.92923 0.00000 0.00000 0.00002 0.00002 1.92925 A24 1.90666 0.00001 0.00000 0.00027 0.00027 1.90694 A25 1.91135 0.00001 0.00000 0.00025 0.00025 1.91160 A26 1.85945 -0.00001 0.00000 -0.00043 -0.00043 1.85901 A27 1.91984 -0.00001 0.00000 -0.00004 -0.00004 1.91981 A28 1.92921 0.00000 0.00000 0.00004 0.00004 1.92925 A29 1.93629 -0.00001 0.00000 -0.00011 -0.00011 1.93618 A30 1.91134 0.00001 0.00000 0.00026 0.00026 1.91160 A31 1.90667 0.00002 0.00000 0.00027 0.00027 1.90694 A32 1.85944 -0.00002 0.00000 -0.00043 -0.00043 1.85901 A33 1.90723 0.00001 0.00000 0.00019 0.00019 1.90742 A34 1.84554 -0.00001 0.00000 -0.00013 -0.00013 1.84541 A35 1.92769 0.00001 0.00000 0.00022 0.00022 1.92791 A36 1.87385 0.00001 0.00000 0.00004 0.00004 1.87389 A37 1.93127 -0.00001 0.00000 0.00001 0.00001 1.93128 A38 1.97504 -0.00001 0.00000 -0.00032 -0.00032 1.97472 A39 1.99989 -0.00001 0.00000 -0.00007 -0.00007 1.99982 A40 2.07988 0.00002 0.00000 0.00016 0.00016 2.08004 A41 2.20331 -0.00001 0.00000 -0.00009 -0.00009 2.20322 A42 1.99987 0.00000 0.00000 -0.00005 -0.00005 1.99982 A43 2.20332 -0.00002 0.00000 -0.00010 -0.00010 2.20322 A44 2.07988 0.00002 0.00000 0.00015 0.00015 2.08004 A45 1.90722 0.00001 0.00000 0.00020 0.00020 1.90742 A46 1.84552 -0.00001 0.00000 -0.00011 -0.00011 1.84541 A47 1.92775 0.00000 0.00000 0.00016 0.00016 1.92791 A48 1.87382 0.00001 0.00000 0.00006 0.00006 1.87389 A49 1.93127 0.00000 0.00000 0.00001 0.00001 1.93128 A50 1.97504 -0.00001 0.00000 -0.00032 -0.00032 1.97472 D1 -2.33034 0.00001 0.00000 -0.00034 -0.00034 -2.33068 D2 1.75092 0.00000 0.00000 -0.00054 -0.00054 1.75037 D3 -0.32211 0.00000 0.00000 -0.00052 -0.00052 -0.32263 D4 2.33032 -0.00001 0.00000 0.00036 0.00036 2.33068 D5 -1.75094 0.00000 0.00000 0.00056 0.00056 -1.75037 D6 0.32210 0.00000 0.00000 0.00053 0.00053 0.32263 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 1.97785 0.00000 0.00000 -0.00012 -0.00012 1.97773 D9 -2.20433 -0.00001 0.00000 -0.00013 -0.00013 -2.20446 D10 -1.97786 0.00000 0.00000 0.00014 0.00014 -1.97773 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 2.10099 0.00000 0.00000 0.00001 0.00001 2.10100 D13 2.20434 0.00001 0.00000 0.00012 0.00012 2.20446 D14 -2.10101 0.00000 0.00000 0.00001 0.00001 -2.10100 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 -0.19596 0.00000 0.00000 -0.00034 -0.00034 -0.19630 D17 -2.29510 0.00000 0.00000 -0.00023 -0.00023 -2.29532 D18 1.88095 -0.00001 0.00000 -0.00038 -0.00038 1.88057 D19 1.03562 0.00000 0.00000 -0.00009 -0.00009 1.03553 D20 -0.97641 -0.00001 0.00000 -0.00016 -0.00016 -0.97657 D21 -3.11912 0.00000 0.00000 0.00019 0.00019 -3.11893 D22 -3.02019 0.00000 0.00000 -0.00007 -0.00007 -3.02026 D23 1.25096 -0.00001 0.00000 -0.00014 -0.00014 1.25082 D24 -0.89174 0.00000 0.00000 0.00020 0.00020 -0.89154 D25 -0.99438 0.00000 0.00000 -0.00005 -0.00005 -0.99443 D26 -3.00641 -0.00001 0.00000 -0.00012 -0.00012 -3.00653 D27 1.13407 0.00001 0.00000 0.00022 0.00022 1.13429 D28 0.19599 0.00000 0.00000 0.00031 0.00031 0.19630 D29 2.29510 0.00000 0.00000 0.00022 0.00022 2.29532 D30 -1.88091 0.00000 0.00000 0.00033 0.00033 -1.88057 D31 -1.03559 0.00000 0.00000 0.00006 0.00006 -1.03553 D32 0.97640 0.00001 0.00000 0.00017 0.00017 0.97657 D33 3.11912 0.00000 0.00000 -0.00019 -0.00019 3.11893 D34 3.02024 0.00000 0.00000 0.00003 0.00003 3.02026 D35 -1.25096 0.00001 0.00000 0.00014 0.00014 -1.25082 D36 0.89176 -0.00001 0.00000 -0.00022 -0.00022 0.89154 D37 0.99440 0.00000 0.00000 0.00003 0.00003 0.99443 D38 3.00639 0.00001 0.00000 0.00014 0.00014 3.00653 D39 -1.13407 0.00000 0.00000 -0.00022 -0.00022 -1.13429 D40 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D41 2.11289 0.00001 0.00000 0.00028 0.00028 2.11317 D42 -2.11155 -0.00001 0.00000 -0.00030 -0.00030 -2.11184 D43 2.11163 0.00001 0.00000 0.00021 0.00021 2.11184 D44 -2.05872 0.00002 0.00000 0.00054 0.00054 -2.05817 D45 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D46 -2.11279 -0.00001 0.00000 -0.00037 -0.00037 -2.11317 D47 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D48 2.05879 -0.00002 0.00000 -0.00062 -0.00062 2.05817 D49 1.03876 0.00000 0.00000 0.00000 0.00000 1.03876 D50 -0.95499 0.00000 0.00000 -0.00001 -0.00001 -0.95500 D51 -3.11807 0.00001 0.00000 0.00033 0.00033 -3.11773 D52 -1.09050 0.00000 0.00000 -0.00004 -0.00004 -1.09055 D53 -3.08425 0.00000 0.00000 -0.00005 -0.00005 -3.08430 D54 1.03586 0.00001 0.00000 0.00029 0.00029 1.03615 D55 -3.12089 0.00000 0.00000 0.00018 0.00018 -3.12071 D56 1.16855 0.00000 0.00000 0.00017 0.00017 1.16872 D57 -0.99453 0.00001 0.00000 0.00052 0.00052 -0.99401 D58 -1.03891 0.00001 0.00000 0.00015 0.00015 -1.03876 D59 0.95488 0.00001 0.00000 0.00011 0.00011 0.95500 D60 3.11798 -0.00001 0.00000 -0.00025 -0.00025 3.11773 D61 3.12076 0.00001 0.00000 -0.00005 -0.00005 3.12071 D62 -1.16863 0.00000 0.00000 -0.00009 -0.00009 -1.16872 D63 0.99447 -0.00001 0.00000 -0.00045 -0.00045 0.99401 D64 1.09038 0.00001 0.00000 0.00017 0.00017 1.09055 D65 3.08417 0.00000 0.00000 0.00013 0.00013 3.08430 D66 -1.03591 -0.00001 0.00000 -0.00024 -0.00024 -1.03615 D67 1.03099 0.00000 0.00000 0.00010 0.00010 1.03109 D68 -2.12567 0.00000 0.00000 0.00000 0.00000 -2.12567 D69 -1.00377 0.00000 0.00000 -0.00007 -0.00007 -1.00385 D70 2.12275 -0.00001 0.00000 -0.00017 -0.00017 2.12258 D71 -3.13994 0.00001 0.00000 0.00010 0.00010 -3.13984 D72 -0.01341 0.00000 0.00000 0.00000 0.00000 -0.01341 D73 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D74 3.12531 -0.00001 0.00000 -0.00013 -0.00013 3.12518 D75 -3.12531 0.00000 0.00000 0.00013 0.00013 -3.12518 D76 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D77 -1.03089 -0.00001 0.00000 -0.00020 -0.00020 -1.03109 D78 1.00385 0.00000 0.00000 0.00000 0.00000 1.00385 D79 3.13998 -0.00001 0.00000 -0.00014 -0.00014 3.13984 D80 2.12572 -0.00001 0.00000 -0.00005 -0.00005 2.12567 D81 -2.12273 0.00001 0.00000 0.00015 0.00015 -2.12258 D82 0.01341 0.00000 0.00000 0.00001 0.00001 0.01341 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000880 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.187396D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0994 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4386 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4386 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5575 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1067 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4438 -DE/DX = 0.0 ! ! R8 R(2,12) 1.5537 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1067 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4438 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5538 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5441 -DE/DX = 0.0 ! ! R13 R(10,15) 1.5508 -DE/DX = 0.0 ! ! R14 R(10,16) 1.1047 -DE/DX = 0.0 ! ! R15 R(10,23) 1.1036 -DE/DX = 0.0 ! ! R16 R(11,12) 1.5508 -DE/DX = 0.0 ! ! R17 R(11,17) 1.1036 -DE/DX = 0.0 ! ! R18 R(11,22) 1.1047 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5176 -DE/DX = 0.0 ! ! R20 R(12,18) 1.107 -DE/DX = 0.0 ! ! R21 R(13,14) 1.342 -DE/DX = 0.0 ! ! R22 R(13,19) 1.0782 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5176 -DE/DX = 0.0 ! ! R24 R(14,20) 1.0782 -DE/DX = 0.0 ! ! R25 R(15,21) 1.107 -DE/DX = 0.0 ! ! A1 A(4,1,5) 115.5305 -DE/DX = 0.0 ! ! A2 A(4,1,8) 107.3494 -DE/DX = 0.0 ! ! A3 A(4,1,9) 107.3495 -DE/DX = 0.0 ! ! A4 A(5,1,8) 109.5462 -DE/DX = 0.0 ! ! A5 A(5,1,9) 109.5459 -DE/DX = 0.0 ! ! A6 A(8,1,9) 107.1825 -DE/DX = 0.0 ! ! A7 A(3,2,6) 114.1213 -DE/DX = 0.0 ! ! A8 A(3,2,9) 105.2193 -DE/DX = 0.0 ! ! A9 A(3,2,12) 109.6959 -DE/DX = 0.0 ! ! A10 A(6,2,9) 103.969 -DE/DX = 0.0 ! ! A11 A(6,2,12) 111.7749 -DE/DX = 0.0 ! ! A12 A(9,2,12) 111.7735 -DE/DX = 0.0 ! ! A13 A(2,3,7) 114.1202 -DE/DX = 0.0 ! ! A14 A(2,3,8) 105.2185 -DE/DX = 0.0 ! ! A15 A(2,3,15) 109.6952 -DE/DX = 0.0 ! ! A16 A(7,3,8) 103.9685 -DE/DX = 0.0 ! ! A17 A(7,3,15) 111.7762 -DE/DX = 0.0 ! ! A18 A(8,3,15) 111.7753 -DE/DX = 0.0 ! ! A19 A(1,8,3) 109.4738 -DE/DX = 0.0 ! ! A20 A(1,9,2) 109.4737 -DE/DX = 0.0 ! ! A21 A(11,10,15) 109.998 -DE/DX = 0.0 ! ! A22 A(11,10,16) 110.9407 -DE/DX = 0.0 ! ! A23 A(11,10,23) 110.5365 -DE/DX = 0.0 ! ! A24 A(15,10,16) 109.2438 -DE/DX = 0.0 ! ! A25 A(15,10,23) 109.5123 -DE/DX = 0.0 ! ! A26 A(16,10,23) 106.5384 -DE/DX = 0.0 ! ! A27 A(10,11,12) 109.9989 -DE/DX = 0.0 ! ! A28 A(10,11,17) 110.5356 -DE/DX = 0.0 ! ! A29 A(10,11,22) 110.9411 -DE/DX = 0.0 ! ! A30 A(12,11,17) 109.5115 -DE/DX = 0.0 ! ! A31 A(12,11,22) 109.2441 -DE/DX = 0.0 ! ! A32 A(17,11,22) 106.5383 -DE/DX = 0.0 ! ! A33 A(2,12,11) 109.2761 -DE/DX = 0.0 ! ! A34 A(2,12,13) 105.7419 -DE/DX = 0.0 ! ! A35 A(2,12,18) 110.4486 -DE/DX = 0.0 ! ! A36 A(11,12,13) 107.3636 -DE/DX = 0.0 ! ! A37 A(11,12,18) 110.6536 -DE/DX = 0.0 ! ! A38 A(13,12,18) 113.1616 -DE/DX = 0.0 ! ! A39 A(12,13,14) 114.5851 -DE/DX = 0.0 ! ! A40 A(12,13,19) 119.1681 -DE/DX = 0.0 ! ! A41 A(14,13,19) 126.2404 -DE/DX = 0.0 ! ! A42 A(13,14,15) 114.5841 -DE/DX = 0.0 ! ! A43 A(13,14,20) 126.2409 -DE/DX = 0.0 ! ! A44 A(15,14,20) 119.1686 -DE/DX = 0.0 ! ! A45 A(3,15,10) 109.2757 -DE/DX = 0.0 ! ! A46 A(3,15,14) 105.7405 -DE/DX = 0.0 ! ! A47 A(3,15,21) 110.452 -DE/DX = 0.0 ! ! A48 A(10,15,14) 107.3621 -DE/DX = 0.0 ! ! A49 A(10,15,21) 110.6533 -DE/DX = 0.0 ! ! A50 A(14,15,21) 113.1616 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) -133.5185 -DE/DX = 0.0 ! ! D2 D(5,1,8,3) 100.3203 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -18.4557 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) 133.5174 -DE/DX = 0.0 ! ! D5 D(5,1,9,2) -100.3214 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 18.4548 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 0.0003 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 113.3223 -DE/DX = 0.0 ! ! D9 D(6,2,3,15) -126.2987 -DE/DX = 0.0 ! ! D10 D(9,2,3,7) -113.3232 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) -0.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,15) 120.3777 -DE/DX = 0.0 ! ! D13 D(12,2,3,7) 126.2991 -DE/DX = 0.0 ! ! D14 D(12,2,3,8) -120.3789 -DE/DX = 0.0 ! ! D15 D(12,2,3,15) 0.0 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) -11.2275 -DE/DX = 0.0 ! ! D17 D(6,2,9,1) -131.4994 -DE/DX = 0.0 ! ! D18 D(12,2,9,1) 107.7705 -DE/DX = 0.0 ! ! D19 D(3,2,12,11) 59.3365 -DE/DX = 0.0 ! ! D20 D(3,2,12,13) -55.9444 -DE/DX = 0.0 ! ! D21 D(3,2,12,18) -178.7124 -DE/DX = 0.0 ! ! D22 D(6,2,12,11) -173.0442 -DE/DX = 0.0 ! ! D23 D(6,2,12,13) 71.6748 -DE/DX = 0.0 ! ! D24 D(6,2,12,18) -51.0931 -DE/DX = 0.0 ! ! D25 D(9,2,12,11) -56.9739 -DE/DX = 0.0 ! ! D26 D(9,2,12,13) -172.2548 -DE/DX = 0.0 ! ! D27 D(9,2,12,18) 64.9772 -DE/DX = 0.0 ! ! D28 D(2,3,8,1) 11.2296 -DE/DX = 0.0 ! ! D29 D(7,3,8,1) 131.4997 -DE/DX = 0.0 ! ! D30 D(15,3,8,1) -107.768 -DE/DX = 0.0 ! ! D31 D(2,3,15,10) -59.3349 -DE/DX = 0.0 ! ! D32 D(2,3,15,14) 55.9435 -DE/DX = 0.0 ! ! D33 D(2,3,15,21) 178.7124 -DE/DX = 0.0 ! ! D34 D(7,3,15,10) 173.0469 -DE/DX = 0.0 ! ! D35 D(7,3,15,14) -71.6747 -DE/DX = 0.0 ! ! D36 D(7,3,15,21) 51.0942 -DE/DX = 0.0 ! ! D37 D(8,3,15,10) 56.9751 -DE/DX = 0.0 ! ! D38 D(8,3,15,14) 172.2535 -DE/DX = 0.0 ! ! D39 D(8,3,15,21) -64.9776 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0032 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 121.0595 -DE/DX = 0.0 ! ! D42 D(15,10,11,22) -120.9827 -DE/DX = 0.0 ! ! D43 D(16,10,11,12) 120.9878 -DE/DX = 0.0 ! ! D44 D(16,10,11,17) -117.9559 -DE/DX = 0.0 ! ! D45 D(16,10,11,22) 0.0019 -DE/DX = 0.0 ! ! D46 D(23,10,11,12) -121.0541 -DE/DX = 0.0 ! ! D47 D(23,10,11,17) 0.0023 -DE/DX = 0.0 ! ! D48 D(23,10,11,22) 117.96 -DE/DX = 0.0 ! ! D49 D(11,10,15,3) 59.5166 -DE/DX = 0.0 ! ! D50 D(11,10,15,14) -54.7166 -DE/DX = 0.0 ! ! D51 D(11,10,15,21) -178.652 -DE/DX = 0.0 ! ! D52 D(16,10,15,3) -62.4812 -DE/DX = 0.0 ! ! D53 D(16,10,15,14) -176.7145 -DE/DX = 0.0 ! ! D54 D(16,10,15,21) 59.3501 -DE/DX = 0.0 ! ! D55 D(23,10,15,3) -178.8138 -DE/DX = 0.0 ! ! D56 D(23,10,15,14) 66.953 -DE/DX = 0.0 ! ! D57 D(23,10,15,21) -56.9824 -DE/DX = 0.0 ! ! D58 D(10,11,12,2) -59.525 -DE/DX = 0.0 ! ! D59 D(10,11,12,13) 54.7108 -DE/DX = 0.0 ! ! D60 D(10,11,12,18) 178.6474 -DE/DX = 0.0 ! ! D61 D(17,11,12,2) 178.8063 -DE/DX = 0.0 ! ! D62 D(17,11,12,13) -66.9578 -DE/DX = 0.0 ! ! D63 D(17,11,12,18) 56.9787 -DE/DX = 0.0 ! ! D64 D(22,11,12,2) 62.4742 -DE/DX = 0.0 ! ! D65 D(22,11,12,13) 176.7101 -DE/DX = 0.0 ! ! D66 D(22,11,12,18) -59.3534 -DE/DX = 0.0 ! ! D67 D(2,12,13,14) 59.0712 -DE/DX = 0.0 ! ! D68 D(2,12,13,19) -121.792 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) -57.512 -DE/DX = 0.0 ! ! D70 D(11,12,13,19) 121.6247 -DE/DX = 0.0 ! ! D71 D(18,12,13,14) -179.9051 -DE/DX = 0.0 ! ! D72 D(18,12,13,19) -0.7683 -DE/DX = 0.0 ! ! D73 D(12,13,14,15) -0.0016 -DE/DX = 0.0 ! ! D74 D(12,13,14,20) 179.0669 -DE/DX = 0.0 ! ! D75 D(19,13,14,15) -179.0671 -DE/DX = 0.0 ! ! D76 D(19,13,14,20) 0.0014 -DE/DX = 0.0 ! ! D77 D(13,14,15,3) -59.0654 -DE/DX = 0.0 ! ! D78 D(13,14,15,10) 57.5161 -DE/DX = 0.0 ! ! D79 D(13,14,15,21) 179.9078 -DE/DX = 0.0 ! ! D80 D(20,14,15,3) 121.795 -DE/DX = 0.0 ! ! D81 D(20,14,15,10) -121.6235 -DE/DX = 0.0 ! ! D82 D(20,14,15,21) 0.7682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C9H12O2|AP3714|25-Nov-201 6|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.2881138701,-0.0002554314,0.3683853647|C,0.4 243650791,0.7790679521,-0.8390428921|C,0.4243018277,-0.7784381253,-0.8 396939051|H,3.3464651872,-0.0001616383,0.0707111966|H,2.1006308363,-0. 0007101025,1.4514089709|H,0.4735730187,1.2317645092,-1.8477276527|H,0. 4734798828,-1.230278981,-1.8487715378|O,1.6752349029,-1.1577414013,-0. 2266493334|O,1.6753051521,1.1577751874,-0.2256581668|C,-0.7120983173,- 0.7726140931,1.4228182798|C,-0.7119320238,0.7714726887,1.4234191436|C, -0.7953407167,1.302429352,-0.0312771901|C,-2.0165569163,0.6713746772,- 0.6744286552|C,-2.0166744931,-0.6706584893,-0.6749427618|C,-0.79554132 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File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:31:55 2016.