Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8400. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt _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; ---------------- ex2 endo pdt pm6 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.13909 -0.81934 -0.29628 C -1.97968 -0.13554 0.39939 C -2.16298 1.2322 0.98976 C -3.51437 1.68755 1.16017 C -4.67353 1.00481 0.46329 H -1.24509 -0.90578 0.75075 H -2.76411 -1.3691 -1.19839 O -3.16782 1.17382 2.44892 O -5.15423 -0.235 0.9893 C -4.1983 0.17976 -0.71511 H -5.01561 -0.36693 -1.13704 C -3.62944 1.14761 -1.76926 H -3.20074 0.5871 -2.5736 H -4.41622 1.76728 -2.14595 C -2.49969 1.93356 -0.87676 C -4.18427 0.01654 2.44727 H -3.8276 0.52093 3.32093 H -5.25427 0.01655 2.44727 H -5.46428 1.67384 0.19494 H -3.58744 2.75505 1.1623 H -1.57442 1.89974 -1.41309 H -2.79888 2.9576 -0.7947 H -1.35248 1.73469 1.47504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,7) 1.121 estimate D2E/DX2 ! ! R3 R(1,10) 1.5151 estimate D2E/DX2 ! ! R4 R(2,3) 1.5009 estimate D2E/DX2 ! ! R5 R(2,6) 1.1209 estimate D2E/DX2 ! ! R6 R(3,4) 1.4362 estimate D2E/DX2 ! ! R7 R(3,15) 2.0222 estimate D2E/DX2 ! ! R8 R(3,23) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.5151 estimate D2E/DX2 ! ! R10 R(4,8) 1.43 estimate D2E/DX2 ! ! R11 R(4,20) 1.07 estimate D2E/DX2 ! ! R12 R(5,9) 1.43 estimate D2E/DX2 ! ! R13 R(5,10) 1.515 estimate D2E/DX2 ! ! R14 R(5,19) 1.07 estimate D2E/DX2 ! ! R15 R(8,16) 1.5403 estimate D2E/DX2 ! ! R16 R(9,16) 1.7691 estimate D2E/DX2 ! ! R17 R(10,11) 1.07 estimate D2E/DX2 ! ! R18 R(10,12) 1.54 estimate D2E/DX2 ! ! R19 R(12,13) 1.07 estimate D2E/DX2 ! ! R20 R(12,14) 1.07 estimate D2E/DX2 ! ! R21 R(12,15) 1.6403 estimate D2E/DX2 ! ! R22 R(15,21) 1.07 estimate D2E/DX2 ! ! R23 R(15,22) 1.07 estimate D2E/DX2 ! ! R24 R(16,17) 1.07 estimate D2E/DX2 ! ! R25 R(16,18) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.5638 estimate D2E/DX2 ! ! A2 A(2,1,10) 111.3625 estimate D2E/DX2 ! ! A3 A(7,1,10) 109.5595 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.894 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.59 estimate D2E/DX2 ! ! A6 A(3,2,6) 125.6571 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.7756 estimate D2E/DX2 ! ! A8 A(2,3,15) 88.4721 estimate D2E/DX2 ! ! A9 A(2,3,23) 120.9188 estimate D2E/DX2 ! ! A10 A(4,3,15) 80.9603 estimate D2E/DX2 ! ! A11 A(4,3,23) 120.6666 estimate D2E/DX2 ! ! A12 A(15,3,23) 112.4493 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.4974 estimate D2E/DX2 ! ! A14 A(3,4,8) 76.4083 estimate D2E/DX2 ! ! A15 A(3,4,20) 112.3839 estimate D2E/DX2 ! ! A16 A(5,4,8) 115.98 estimate D2E/DX2 ! ! A17 A(5,4,20) 113.4684 estimate D2E/DX2 ! ! A18 A(8,4,20) 111.9114 estimate D2E/DX2 ! ! A19 A(4,5,9) 118.6 estimate D2E/DX2 ! ! A20 A(4,5,10) 111.2962 estimate D2E/DX2 ! ! A21 A(4,5,19) 113.5164 estimate D2E/DX2 ! ! A22 A(9,5,10) 85.3767 estimate D2E/DX2 ! ! A23 A(9,5,19) 112.7016 estimate D2E/DX2 ! ! A24 A(10,5,19) 112.1641 estimate D2E/DX2 ! ! A25 A(4,8,16) 96.2595 estimate D2E/DX2 ! ! A26 A(5,9,16) 89.7461 estimate D2E/DX2 ! ! A27 A(1,10,5) 111.3094 estimate D2E/DX2 ! ! A28 A(1,10,11) 107.8243 estimate D2E/DX2 ! ! A29 A(1,10,12) 110.2071 estimate D2E/DX2 ! ! A30 A(5,10,11) 110.2038 estimate D2E/DX2 ! ! A31 A(5,10,12) 107.8208 estimate D2E/DX2 ! ! A32 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A33 A(10,12,13) 109.4712 estimate D2E/DX2 ! ! A34 A(10,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(10,12,15) 100.5504 estimate D2E/DX2 ! ! A36 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A37 A(13,12,15) 112.5856 estimate D2E/DX2 ! ! A38 A(14,12,15) 114.8662 estimate D2E/DX2 ! ! A39 A(3,15,12) 116.7898 estimate D2E/DX2 ! ! A40 A(3,15,21) 107.9211 estimate D2E/DX2 ! ! A41 A(3,15,22) 107.9211 estimate D2E/DX2 ! ! A42 A(12,15,21) 107.9211 estimate D2E/DX2 ! ! A43 A(12,15,22) 107.9211 estimate D2E/DX2 ! ! A44 A(21,15,22) 108.089 estimate D2E/DX2 ! ! A45 A(8,16,9) 118.0034 estimate D2E/DX2 ! ! A46 A(8,16,17) 54.8981 estimate D2E/DX2 ! ! A47 A(8,16,18) 131.2924 estimate D2E/DX2 ! ! A48 A(9,16,17) 157.3212 estimate D2E/DX2 ! ! A49 A(9,16,18) 56.7515 estimate D2E/DX2 ! ! A50 A(17,16,18) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 141.2824 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -62.0382 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 19.9159 estimate D2E/DX2 ! ! D4 D(10,1,2,6) 176.5953 estimate D2E/DX2 ! ! D5 D(2,1,10,5) -55.1928 estimate D2E/DX2 ! ! D6 D(2,1,10,11) -176.1781 estimate D2E/DX2 ! ! D7 D(2,1,10,12) 64.3859 estimate D2E/DX2 ! ! D8 D(7,1,10,5) -176.5618 estimate D2E/DX2 ! ! D9 D(7,1,10,11) 62.4529 estimate D2E/DX2 ! ! D10 D(7,1,10,12) -56.9831 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 15.1847 estimate D2E/DX2 ! ! D12 D(1,2,3,15) -63.8911 estimate D2E/DX2 ! ! D13 D(1,2,3,23) -179.3144 estimate D2E/DX2 ! ! D14 D(6,2,3,4) -137.4915 estimate D2E/DX2 ! ! D15 D(6,2,3,15) 143.4327 estimate D2E/DX2 ! ! D16 D(6,2,3,23) 28.0094 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -15.5171 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 96.842 estimate D2E/DX2 ! ! D19 D(2,3,4,20) -154.7587 estimate D2E/DX2 ! ! D20 D(15,3,4,5) 68.1375 estimate D2E/DX2 ! ! D21 D(15,3,4,8) -179.5033 estimate D2E/DX2 ! ! D22 D(15,3,4,20) -71.1041 estimate D2E/DX2 ! ! D23 D(23,3,4,5) 178.9431 estimate D2E/DX2 ! ! D24 D(23,3,4,8) -68.6977 estimate D2E/DX2 ! ! D25 D(23,3,4,20) 39.7015 estimate D2E/DX2 ! ! D26 D(2,3,15,12) 51.5813 estimate D2E/DX2 ! ! D27 D(2,3,15,21) -70.1254 estimate D2E/DX2 ! ! D28 D(2,3,15,22) 173.2879 estimate D2E/DX2 ! ! D29 D(4,3,15,12) -65.8426 estimate D2E/DX2 ! ! D30 D(4,3,15,21) 172.4508 estimate D2E/DX2 ! ! D31 D(4,3,15,22) 55.864 estimate D2E/DX2 ! ! D32 D(23,3,15,12) 174.6149 estimate D2E/DX2 ! ! D33 D(23,3,15,21) 52.9083 estimate D2E/DX2 ! ! D34 D(23,3,15,22) -63.6784 estimate D2E/DX2 ! ! D35 D(3,4,5,9) 77.2645 estimate D2E/DX2 ! ! D36 D(3,4,5,10) -19.2811 estimate D2E/DX2 ! ! D37 D(3,4,5,19) -146.9582 estimate D2E/DX2 ! ! D38 D(8,4,5,9) -12.277 estimate D2E/DX2 ! ! D39 D(8,4,5,10) -108.8227 estimate D2E/DX2 ! ! D40 D(8,4,5,19) 123.5003 estimate D2E/DX2 ! ! D41 D(20,4,5,9) -143.892 estimate D2E/DX2 ! ! D42 D(20,4,5,10) 119.5623 estimate D2E/DX2 ! ! D43 D(20,4,5,19) -8.1148 estimate D2E/DX2 ! ! D44 D(3,4,8,16) -114.9929 estimate D2E/DX2 ! ! D45 D(5,4,8,16) 3.7004 estimate D2E/DX2 ! ! D46 D(20,4,8,16) 136.0391 estimate D2E/DX2 ! ! D47 D(4,5,9,16) 11.4507 estimate D2E/DX2 ! ! D48 D(10,5,9,16) 123.2233 estimate D2E/DX2 ! ! D49 D(19,5,9,16) -124.6629 estimate D2E/DX2 ! ! D50 D(4,5,10,1) 55.0823 estimate D2E/DX2 ! ! D51 D(4,5,10,11) 174.6632 estimate D2E/DX2 ! ! D52 D(4,5,10,12) -65.9048 estimate D2E/DX2 ! ! D53 D(9,5,10,1) -63.86 estimate D2E/DX2 ! ! D54 D(9,5,10,11) 55.7209 estimate D2E/DX2 ! ! D55 D(9,5,10,12) 175.1529 estimate D2E/DX2 ! ! D56 D(19,5,10,1) -176.5127 estimate D2E/DX2 ! ! D57 D(19,5,10,11) -56.9318 estimate D2E/DX2 ! ! D58 D(19,5,10,12) 62.5002 estimate D2E/DX2 ! ! D59 D(4,8,16,9) 3.8218 estimate D2E/DX2 ! ! D60 D(4,8,16,17) -150.8098 estimate D2E/DX2 ! ! D61 D(4,8,16,18) -65.1137 estimate D2E/DX2 ! ! D62 D(5,9,16,8) -9.5117 estimate D2E/DX2 ! ! D63 D(5,9,16,17) 55.8697 estimate D2E/DX2 ! ! D64 D(5,9,16,18) 113.5181 estimate D2E/DX2 ! ! D65 D(1,10,12,13) 52.9679 estimate D2E/DX2 ! ! D66 D(1,10,12,14) 172.9679 estimate D2E/DX2 ! ! D67 D(1,10,12,15) -65.7315 estimate D2E/DX2 ! ! D68 D(5,10,12,13) 174.6413 estimate D2E/DX2 ! ! D69 D(5,10,12,14) -65.3586 estimate D2E/DX2 ! ! D70 D(5,10,12,15) 55.9419 estimate D2E/DX2 ! ! D71 D(11,10,12,13) -65.4626 estimate D2E/DX2 ! ! D72 D(11,10,12,14) 54.5374 estimate D2E/DX2 ! ! D73 D(11,10,12,15) 175.838 estimate D2E/DX2 ! ! D74 D(10,12,15,3) 7.109 estimate D2E/DX2 ! ! D75 D(10,12,15,21) 128.8156 estimate D2E/DX2 ! ! D76 D(10,12,15,22) -114.5977 estimate D2E/DX2 ! ! D77 D(13,12,15,3) -109.2954 estimate D2E/DX2 ! ! D78 D(13,12,15,21) 12.4113 estimate D2E/DX2 ! ! D79 D(13,12,15,22) 128.998 estimate D2E/DX2 ! ! D80 D(14,12,15,3) 124.4981 estimate D2E/DX2 ! ! D81 D(14,12,15,21) -113.7952 estimate D2E/DX2 ! ! D82 D(14,12,15,22) 2.7915 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 -3.139086 -0.819343 -0.296283 2 6 0 -1.979684 -0.135538 0.399395 3 6 0 -2.162979 1.232199 0.989758 4 6 0 -3.514368 1.687551 1.160172 5 6 0 -4.673532 1.004811 0.463289 6 1 0 -1.245092 -0.905781 0.750754 7 1 0 -2.764114 -1.369098 -1.198390 8 8 0 -3.167817 1.173819 2.448924 9 8 0 -5.154231 -0.235003 0.989301 10 6 0 -4.198300 0.179755 -0.715107 11 1 0 -5.015615 -0.366931 -1.137045 12 6 0 -3.629437 1.147614 -1.769263 13 1 0 -3.200743 0.587105 -2.573596 14 1 0 -4.416217 1.767279 -2.145951 15 6 0 -2.499687 1.933563 -0.876764 16 6 0 -4.184270 0.016537 2.447274 17 1 0 -3.827597 0.520935 3.320926 18 1 0 -5.254270 0.016550 2.447274 19 1 0 -5.464283 1.673840 0.194938 20 1 0 -3.587441 2.755051 1.162299 21 1 0 -1.574423 1.899739 -1.413087 22 1 0 -2.798882 2.957599 -0.794702 23 1 0 -1.352480 1.734690 1.475036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515180 0.000000 3 C 2.610654 1.500944 0.000000 4 C 2.923459 2.501538 1.436188 0.000000 5 C 2.501802 2.925970 2.575218 1.515071 0.000000 6 H 2.165865 1.120871 2.338931 3.470246 3.935378 7 H 1.120996 2.165621 3.451971 3.933039 3.470230 8 O 3.392592 2.706778 1.772645 1.430000 2.497697 9 O 2.460689 3.230423 3.331707 2.532699 1.430000 10 C 1.515106 2.502755 2.856000 2.501576 1.514985 11 H 2.105450 3.410435 3.901030 3.428096 2.135360 12 C 2.505800 3.011851 3.125677 2.981001 2.468768 13 H 2.677321 3.294218 3.767040 3.905171 3.400919 14 H 3.426799 4.004521 3.898213 3.427847 2.730513 15 C 2.885183 2.485994 2.022174 2.288931 2.717338 16 C 3.052574 3.012829 2.772689 2.213072 2.269859 17 H 3.918493 3.518676 2.951473 2.475472 3.019243 18 H 3.563681 3.865211 3.627428 2.734252 2.291313 19 H 3.444387 3.931678 3.424237 2.175784 1.070000 20 H 3.886486 3.394468 2.092352 1.070000 2.175212 21 H 3.329989 2.755300 2.562357 3.229562 3.731777 22 H 3.824846 3.415326 2.562357 2.438539 2.985001 23 H 3.585054 2.246807 1.070000 2.185205 3.547639 6 7 8 9 10 6 H 0.000000 7 H 2.514211 0.000000 8 O 3.302330 4.464561 0.000000 9 O 3.973439 3.432903 2.839212 0.000000 10 C 3.471106 2.165502 3.472917 1.997708 0.000000 11 H 4.250999 2.465230 4.318268 2.134939 1.070000 12 C 4.031380 2.721860 4.243452 3.441846 1.540000 13 H 4.135769 2.430753 5.056780 4.145625 2.148263 14 H 5.058872 3.669356 4.798289 3.792572 2.148263 15 C 3.504953 3.328804 3.476177 3.902753 2.446888 16 C 3.516762 4.150626 1.540287 1.769119 3.166622 17 H 3.912880 5.012727 1.273560 2.787091 4.067356 18 H 4.449987 4.627285 2.385909 1.482893 3.338018 19 H 4.976440 4.300203 3.256415 2.090653 2.159441 20 H 4.365507 4.822792 2.081293 3.380116 3.244988 21 H 3.558315 3.485219 4.240400 4.810781 3.214070 22 H 4.441666 4.345627 3.720093 4.350062 3.111450 23 H 2.740110 4.332830 2.135060 4.309169 3.913214 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.503522 1.070000 0.000000 14 H 2.435574 1.070000 1.747303 0.000000 15 C 3.419051 1.640307 2.276767 2.304685 0.000000 16 C 3.699395 4.400723 5.148010 4.921038 4.190709 17 H 4.698211 5.132448 5.928128 5.637959 4.623793 18 H 3.612666 4.658173 5.454506 4.986492 4.723547 19 H 2.477948 2.738916 3.737564 2.566502 3.163042 20 H 4.132001 3.343602 4.336639 3.550645 2.452719 21 H 4.129866 2.217124 2.390545 2.937759 1.070000 22 H 4.010436 2.217124 2.990852 2.420436 1.070000 23 H 4.965716 4.006828 4.596134 4.743321 2.624233 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.747303 0.000000 19 H 3.075404 3.712106 2.804235 0.000000 20 H 3.083314 3.115865 3.453819 2.372202 0.000000 21 H 5.025947 5.421141 5.655976 4.215185 3.378819 22 H 4.591248 4.892236 5.018875 3.119582 2.119600 23 H 3.452004 3.317636 4.372781 4.306888 2.476689 21 22 23 21 H 0.000000 22 H 1.732272 0.000000 23 H 2.901337 2.956230 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647857 -0.608620 1.480229 2 6 0 0.296758 0.865264 1.467404 3 6 0 -0.159888 1.514426 0.193474 4 6 0 -0.560835 0.638299 -0.871552 5 6 0 -0.208394 -0.835160 -0.859541 6 1 0 0.024451 1.195754 2.503250 7 1 0 1.540669 -0.776114 2.137088 8 8 0 -1.796269 0.992018 -0.244267 9 8 0 -0.961840 -1.712383 -0.018293 10 6 0 0.942620 -1.117919 0.084065 11 1 0 1.116328 -2.171682 0.149707 12 6 0 2.196511 -0.425188 -0.481164 13 1 0 3.004628 -0.529119 0.212411 14 1 0 2.465210 -0.878494 -1.412407 15 6 0 1.659684 1.120531 -0.595952 16 6 0 -2.142114 -0.423288 0.255515 17 1 0 -2.856939 0.331167 0.001110 18 1 0 -2.369552 -1.323779 -0.275793 19 1 0 -0.040078 -1.241849 -1.834823 20 1 0 -0.457237 1.093385 -1.834393 21 1 0 2.373036 1.753683 -0.111032 22 1 0 1.632703 1.383558 -1.632769 23 1 0 -0.401536 2.556344 0.163265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8223661 1.3404526 1.1221086 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 391.4245157359 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) = 0.437462521287 A.U. after 19 cycles NFock= 18 Conv=0.67D-08 -V/T= 1.0117 ********************************************************************** 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 -- -1.20776 -1.11704 -1.06198 -0.99782 -0.92549 Alpha occ. eigenvalues -- -0.89976 -0.88427 -0.79899 -0.78074 -0.75146 Alpha occ. eigenvalues -- -0.68103 -0.64021 -0.61761 -0.60267 -0.58085 Alpha occ. eigenvalues -- -0.55716 -0.54105 -0.52246 -0.51500 -0.49692 Alpha occ. eigenvalues -- -0.47943 -0.46088 -0.45356 -0.42886 -0.41796 Alpha occ. eigenvalues -- -0.41155 -0.38156 -0.34740 -0.30976 -0.30264 Alpha virt. eigenvalues -- -0.02667 0.00363 0.03337 0.05957 0.06921 Alpha virt. eigenvalues -- 0.10087 0.12321 0.12880 0.13269 0.14731 Alpha virt. eigenvalues -- 0.15658 0.16002 0.16647 0.18361 0.18581 Alpha virt. eigenvalues -- 0.18646 0.20217 0.20898 0.21134 0.21972 Alpha virt. eigenvalues -- 0.22297 0.22578 0.22675 0.23437 0.23744 Alpha virt. eigenvalues -- 0.24507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.097212 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164163 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.000813 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.962857 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.955993 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850374 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863265 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.364964 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.428068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.088281 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858621 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.304800 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 H 0.861607 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.863504 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.343478 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.186421 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.679951 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.795156 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.869304 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.860313 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884112 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.845429 Mulliken charges: 1 1 C -0.097212 2 C -0.164163 3 C -0.000813 4 C 0.037143 5 C 0.044007 6 H 0.149626 7 H 0.136735 8 O -0.364964 9 O -0.428068 10 C -0.088281 11 H 0.141379 12 C -0.304800 13 H 0.138393 14 H 0.136496 15 C -0.343478 16 C -0.186421 17 H 0.320049 18 H 0.204844 19 H 0.130696 20 H 0.139687 21 H 0.128688 22 H 0.115888 23 H 0.154571 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039523 2 C -0.014537 3 C 0.153758 4 C 0.176830 5 C 0.174703 8 O -0.364964 9 O -0.428068 10 C 0.053097 12 C -0.029912 15 C -0.098902 16 C 0.338472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9752 Y= 1.8229 Z= -2.6412 Tot= 3.3540 N-N= 3.914245157359D+02 E-N=-7.062387092449D+02 KE=-3.738770696334D+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 0.122483530 0.099559715 -0.005479918 2 6 -0.089200822 -0.072558055 -0.001509279 3 6 0.063075132 -0.037035193 -0.168527397 4 6 -0.027851963 0.046760897 -0.000784764 5 6 -0.006347828 -0.016954538 -0.026334485 6 1 -0.001499358 0.026562062 -0.008333236 7 1 -0.014086814 -0.018879002 0.027287653 8 8 -0.062717160 -0.016865547 0.013765354 9 8 0.044801171 0.004975047 0.066029955 10 6 0.027500103 -0.009027266 -0.036982825 11 1 -0.023176973 -0.012555213 -0.011926592 12 6 0.048784957 0.014655491 0.056714466 13 1 0.009890037 -0.001005297 -0.011747591 14 1 -0.003046941 0.013447462 -0.003979799 15 6 -0.011875629 -0.011384901 -0.035366129 16 6 -0.033133583 -0.043931914 -0.030714710 17 1 0.003361801 -0.032801133 0.103828816 18 1 -0.036831661 0.027868670 0.052328564 19 1 -0.016623049 0.012230878 0.004266164 20 1 -0.012099290 0.024347593 0.004916775 21 1 0.008853688 -0.006377533 0.006944945 22 1 -0.000207329 0.005048519 0.008632152 23 1 0.009947982 0.003919260 -0.003028118 ------------------------------------------------------------------- Cartesian Forces: Max 0.168527397 RMS 0.042032858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114008611 RMS 0.029129007 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 --- 0.00375 0.00498 0.00843 0.00970 0.01138 Eigenvalues --- 0.01988 0.02481 0.02520 0.02820 0.03041 Eigenvalues --- 0.03317 0.03710 0.04080 0.04249 0.04661 Eigenvalues --- 0.04866 0.05183 0.05259 0.06102 0.06220 Eigenvalues --- 0.06460 0.06794 0.07169 0.07555 0.08294 Eigenvalues --- 0.08540 0.08885 0.09070 0.09882 0.09926 Eigenvalues --- 0.10118 0.10764 0.11341 0.13020 0.14200 Eigenvalues --- 0.14713 0.15229 0.16074 0.18082 0.19885 Eigenvalues --- 0.20263 0.25216 0.26615 0.27285 0.28455 Eigenvalues --- 0.29085 0.29179 0.31463 0.31476 0.31483 Eigenvalues --- 0.37031 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39494 0.39772 RFO step: Lambda=-2.72065347D-01 EMin= 3.75449614D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.05934803 RMS(Int)= 0.00125721 Iteration 2 RMS(Cart)= 0.00105139 RMS(Int)= 0.00043641 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00043638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.11401 0.00000 -0.09240 -0.09250 2.77078 R2 2.11838 -0.01741 0.00000 -0.01347 -0.01347 2.10490 R3 2.86314 -0.00210 0.00000 -0.00249 -0.00255 2.86058 R4 2.83637 -0.02806 0.00000 -0.02298 -0.02302 2.81336 R5 2.11814 -0.02185 0.00000 -0.01690 -0.01690 2.10124 R6 2.71400 0.10385 0.00000 0.07350 0.07369 2.78769 R7 3.82136 -0.02342 0.00000 -0.03358 -0.03378 3.78758 R8 2.02201 0.00800 0.00000 0.00564 0.00564 2.02765 R9 2.86307 -0.01198 0.00000 -0.00359 -0.00329 2.85978 R10 2.70231 0.09944 0.00000 0.06749 0.06731 2.76962 R11 2.02201 0.02513 0.00000 0.01770 0.01770 2.03971 R12 2.70231 0.04849 0.00000 0.03241 0.03241 2.73472 R13 2.86291 0.06814 0.00000 0.05339 0.05361 2.91652 R14 2.02201 0.01886 0.00000 0.01329 0.01329 2.03530 R15 2.91072 0.02992 0.00000 0.02355 0.02361 2.93433 R16 3.34315 -0.00953 0.00000 -0.01284 -0.01262 3.33053 R17 2.02201 0.02882 0.00000 0.02031 0.02031 2.04231 R18 2.91018 0.01902 0.00000 0.01715 0.01713 2.92730 R19 2.02201 0.01332 0.00000 0.00938 0.00938 2.03139 R20 2.02201 0.01143 0.00000 0.00805 0.00805 2.03006 R21 3.09973 -0.04854 0.00000 -0.04677 -0.04713 3.05260 R22 2.02201 0.00438 0.00000 0.00308 0.00308 2.02509 R23 2.02201 0.00555 0.00000 0.00391 0.00391 2.02592 R24 2.02201 0.07043 0.00000 0.04962 0.04962 2.07163 R25 2.02201 0.03683 0.00000 0.02595 0.02595 2.04796 A1 1.91225 -0.00454 0.00000 0.00061 0.00050 1.91275 A2 1.94364 0.01368 0.00000 0.00999 0.00987 1.95351 A3 1.91217 0.01366 0.00000 0.01863 0.01844 1.93062 A4 2.09255 0.00938 0.00000 0.00545 0.00526 2.09780 A5 1.91271 0.00953 0.00000 0.01420 0.01425 1.92696 A6 2.19313 -0.01500 0.00000 -0.01384 -0.01387 2.17926 A7 2.03812 0.01822 0.00000 0.01808 0.01756 2.05568 A8 1.54413 0.00208 0.00000 0.00660 0.00662 1.55075 A9 2.11043 -0.00565 0.00000 -0.00882 -0.00887 2.10156 A10 1.41302 0.03057 0.00000 0.03298 0.03261 1.44563 A11 2.10603 -0.01515 0.00000 -0.01291 -0.01247 2.09356 A12 1.96261 -0.01668 0.00000 -0.01912 -0.01914 1.94347 A13 2.12053 -0.03389 0.00000 -0.03039 -0.02979 2.09074 A14 1.33358 0.07497 0.00000 0.08060 0.08084 1.41442 A15 1.96147 -0.00486 0.00000 -0.00427 -0.00440 1.95707 A16 2.02423 -0.04881 0.00000 -0.04420 -0.04413 1.98010 A17 1.98040 0.02380 0.00000 0.01659 0.01590 1.99630 A18 1.95322 -0.00222 0.00000 -0.00513 -0.00541 1.94781 A19 2.06996 -0.02526 0.00000 -0.02401 -0.02413 2.04583 A20 1.94248 -0.02406 0.00000 -0.02074 -0.02032 1.92217 A21 1.98123 0.01448 0.00000 0.00946 0.00904 1.99028 A22 1.49011 0.05951 0.00000 0.06553 0.06589 1.55599 A23 1.96701 -0.01073 0.00000 -0.01266 -0.01304 1.95398 A24 1.95763 -0.00656 0.00000 -0.00711 -0.00719 1.95044 A25 1.68004 0.07771 0.00000 0.07393 0.07360 1.75364 A26 1.56636 0.07997 0.00000 0.07228 0.07263 1.63900 A27 1.94271 0.01687 0.00000 0.01394 0.01386 1.95657 A28 1.88189 0.00738 0.00000 0.00677 0.00681 1.88870 A29 1.92348 -0.02843 0.00000 -0.02537 -0.02526 1.89822 A30 1.92342 -0.01894 0.00000 -0.01547 -0.01533 1.90809 A31 1.88183 0.01187 0.00000 0.00978 0.00987 1.89170 A32 1.91063 0.01090 0.00000 0.01008 0.00996 1.92059 A33 1.91063 0.00112 0.00000 0.00043 0.00052 1.91115 A34 1.91063 -0.00157 0.00000 0.00136 0.00144 1.91207 A35 1.75494 0.01257 0.00000 0.01455 0.01443 1.76936 A36 1.91063 0.00282 0.00000 0.00227 0.00218 1.91281 A37 1.96499 -0.01752 0.00000 -0.01550 -0.01528 1.94971 A38 2.00479 0.00347 0.00000 -0.00180 -0.00205 2.00274 A39 2.03837 -0.01645 0.00000 -0.01595 -0.01607 2.02230 A40 1.88358 -0.00343 0.00000 -0.00540 -0.00533 1.87825 A41 1.88358 0.00097 0.00000 -0.00101 -0.00092 1.88265 A42 1.88358 0.00496 0.00000 0.00737 0.00743 1.89101 A43 1.88358 0.01448 0.00000 0.01376 0.01360 1.89718 A44 1.88651 0.00034 0.00000 0.00230 0.00219 1.88870 A45 2.05955 -0.08635 0.00000 -0.08115 -0.08125 1.97830 A46 0.95815 0.09540 0.00000 0.09871 0.10009 1.05824 A47 2.29149 -0.02773 0.00000 -0.02664 -0.02543 2.26606 A48 2.74577 0.03755 0.00000 0.05401 0.05633 2.80210 A49 0.99050 0.06632 0.00000 0.07144 0.07134 1.06184 A50 1.91063 -0.03995 0.00000 -0.03751 -0.03683 1.87380 D1 2.46584 0.00858 0.00000 0.01201 0.01208 2.47793 D2 -1.08277 0.01355 0.00000 0.02173 0.02181 -1.06097 D3 0.34760 -0.01450 0.00000 -0.01837 -0.01826 0.32934 D4 3.08217 -0.00953 0.00000 -0.00865 -0.00854 3.07363 D5 -0.96330 -0.00761 0.00000 -0.00638 -0.00600 -0.96930 D6 -3.07489 0.00070 0.00000 -0.00017 -0.00001 -3.07490 D7 1.12375 -0.00056 0.00000 -0.00183 -0.00155 1.12220 D8 -3.08159 -0.02008 0.00000 -0.02626 -0.02615 -3.10774 D9 1.09001 -0.01177 0.00000 -0.02005 -0.02017 1.06984 D10 -0.99454 -0.01303 0.00000 -0.02171 -0.02171 -1.01625 D11 0.26502 0.02294 0.00000 0.03096 0.03077 0.29579 D12 -1.11511 -0.01033 0.00000 -0.00738 -0.00761 -1.12272 D13 -3.12963 0.00967 0.00000 0.01339 0.01310 -3.11653 D14 -2.39968 0.00967 0.00000 0.01157 0.01167 -2.38801 D15 2.50337 -0.02360 0.00000 -0.02677 -0.02671 2.47667 D16 0.48886 -0.00361 0.00000 -0.00600 -0.00600 0.48286 D17 -0.27082 -0.00747 0.00000 -0.01661 -0.01647 -0.28730 D18 1.69021 -0.02219 0.00000 -0.02277 -0.02342 1.66679 D19 -2.70105 0.00247 0.00000 0.00065 0.00047 -2.70057 D20 1.18922 0.00703 0.00000 0.00434 0.00503 1.19425 D21 -3.13292 -0.00769 0.00000 -0.00183 -0.00192 -3.13484 D22 -1.24100 0.01697 0.00000 0.02160 0.02197 -1.21903 D23 3.12315 0.00432 0.00000 0.00030 0.00059 3.12373 D24 -1.19900 -0.01040 0.00000 -0.00586 -0.00636 -1.20536 D25 0.69292 0.01427 0.00000 0.01756 0.01753 0.71045 D26 0.90026 -0.00149 0.00000 0.00093 0.00119 0.90145 D27 -1.22392 0.00608 0.00000 0.00655 0.00655 -1.21737 D28 3.02444 0.00696 0.00000 0.00720 0.00724 3.03168 D29 -1.14917 -0.01621 0.00000 -0.01250 -0.01219 -1.16136 D30 3.00983 -0.00863 0.00000 -0.00688 -0.00682 3.00301 D31 0.97501 -0.00775 0.00000 -0.00623 -0.00614 0.96888 D32 3.04761 -0.01071 0.00000 -0.01023 -0.00994 3.03766 D33 0.92342 -0.00313 0.00000 -0.00461 -0.00458 0.91884 D34 -1.11140 -0.00225 0.00000 -0.00395 -0.00389 -1.11529 D35 1.34852 0.05569 0.00000 0.06769 0.06794 1.41646 D36 -0.33652 0.00848 0.00000 0.01055 0.01053 -0.32599 D37 -2.56490 0.02594 0.00000 0.03009 0.03004 -2.53487 D38 -0.21427 0.00669 0.00000 0.00705 0.00718 -0.20710 D39 -1.89931 -0.04052 0.00000 -0.05009 -0.05023 -1.94954 D40 2.15549 -0.02306 0.00000 -0.03055 -0.03072 2.12477 D41 -2.51139 0.03483 0.00000 0.04235 0.04267 -2.46872 D42 2.08676 -0.01239 0.00000 -0.01479 -0.01473 2.07202 D43 -0.14163 0.00507 0.00000 0.00475 0.00477 -0.13686 D44 -2.00700 -0.00543 0.00000 -0.01538 -0.01416 -2.02117 D45 0.06458 -0.01097 0.00000 -0.01469 -0.01446 0.05012 D46 2.37433 -0.02607 0.00000 -0.03894 -0.03831 2.33602 D47 0.19985 0.01711 0.00000 0.01790 0.01778 0.21763 D48 2.15065 0.01924 0.00000 0.02735 0.02699 2.17764 D49 -2.17578 0.03613 0.00000 0.04601 0.04563 -2.13015 D50 0.96137 -0.00472 0.00000 -0.00176 -0.00191 0.95946 D51 3.04845 0.00295 0.00000 0.00553 0.00534 3.05379 D52 -1.15026 0.01241 0.00000 0.01472 0.01442 -1.13584 D53 -1.11457 0.00169 0.00000 0.00047 0.00057 -1.11400 D54 0.97251 0.00936 0.00000 0.00776 0.00782 0.98033 D55 3.05699 0.01882 0.00000 0.01695 0.01689 3.07389 D56 -3.08073 -0.01040 0.00000 -0.01195 -0.01196 -3.09269 D57 -0.99365 -0.00273 0.00000 -0.00466 -0.00471 -0.99835 D58 1.09084 0.00672 0.00000 0.00453 0.00437 1.09520 D59 0.06670 0.01557 0.00000 0.02048 0.01942 0.08613 D60 -2.63213 -0.05302 0.00000 -0.06512 -0.06237 -2.69450 D61 -1.13645 -0.00403 0.00000 -0.01011 -0.01081 -1.14726 D62 -0.16601 -0.01559 0.00000 -0.02018 -0.01922 -0.18523 D63 0.97511 0.01114 0.00000 0.01931 0.01879 0.99390 D64 1.98126 0.00223 0.00000 -0.00225 -0.00357 1.97769 D65 0.92446 -0.00122 0.00000 -0.00002 -0.00008 0.92438 D66 3.01886 0.00195 0.00000 0.00386 0.00380 3.02266 D67 -1.14723 0.01187 0.00000 0.01006 0.00978 -1.13745 D68 3.04807 0.00974 0.00000 0.00788 0.00768 3.05575 D69 -1.14072 0.01292 0.00000 0.01176 0.01156 -1.12917 D70 0.97637 0.02284 0.00000 0.01796 0.01754 0.99391 D71 -1.14254 0.00019 0.00000 0.00080 0.00082 -1.14171 D72 0.95186 0.00337 0.00000 0.00468 0.00470 0.95656 D73 3.06895 0.01329 0.00000 0.01088 0.01069 3.07964 D74 0.12407 0.00277 0.00000 0.00056 0.00043 0.12451 D75 2.24826 -0.00920 0.00000 -0.01174 -0.01177 2.23649 D76 -2.00011 0.00138 0.00000 0.00202 0.00211 -1.99799 D77 -1.90756 0.00173 0.00000 -0.00162 -0.00171 -1.90928 D78 0.21662 -0.01023 0.00000 -0.01392 -0.01391 0.20271 D79 2.25144 0.00035 0.00000 -0.00016 -0.00003 2.25141 D80 2.17290 0.01023 0.00000 0.01038 0.01020 2.18310 D81 -1.98610 -0.00174 0.00000 -0.00192 -0.00200 -1.98810 D82 0.04872 0.00884 0.00000 0.01184 0.01188 0.06060 Item Value Threshold Converged? Maximum Force 0.114009 0.000450 NO RMS Force 0.029129 0.000300 NO Maximum Displacement 0.333269 0.001800 NO RMS Displacement 0.059586 0.001200 NO Predicted change in Energy=-1.117727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088655 -0.802558 -0.338841 2 6 0 -1.966980 -0.136401 0.330424 3 6 0 -2.145780 1.217748 0.922651 4 6 0 -3.523816 1.689623 1.156144 5 6 0 -4.682083 0.995804 0.472622 6 1 0 -1.218445 -0.885040 0.670446 7 1 0 -2.716196 -1.355036 -1.231444 8 8 0 -3.233902 1.161576 2.492242 9 8 0 -5.167778 -0.228227 1.072702 10 6 0 -4.174074 0.176381 -0.732543 11 1 0 -4.995833 -0.382951 -1.156655 12 6 0 -3.601403 1.158553 -1.784675 13 1 0 -3.164267 0.602495 -2.594159 14 1 0 -4.390665 1.782582 -2.161093 15 6 0 -2.480128 1.934804 -0.918887 16 6 0 -4.271046 0.008664 2.571351 17 1 0 -3.908877 0.470474 3.497284 18 1 0 -5.353829 0.049119 2.591835 19 1 0 -5.487095 1.655604 0.195820 20 1 0 -3.589505 2.766982 1.160299 21 1 0 -1.553193 1.896040 -1.455248 22 1 0 -2.769709 2.962661 -0.824098 23 1 0 -1.321288 1.718048 1.392976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466232 0.000000 3 C 2.561642 1.488765 0.000000 4 C 2.938590 2.537699 1.475184 0.000000 5 C 2.536058 2.945148 2.585463 1.513330 0.000000 6 H 2.126770 1.111927 2.311985 3.489918 3.946328 7 H 1.113866 2.117977 3.403633 3.952565 3.506422 8 O 3.448761 2.821931 1.910702 1.465620 2.490698 9 O 2.577802 3.287023 3.353480 2.527394 1.447151 10 C 1.513756 2.469615 2.817461 2.505968 1.543357 11 H 2.117125 3.383215 3.874087 3.436777 2.157301 12 C 2.489840 2.970166 3.074403 2.989393 2.507936 13 H 2.658261 3.245404 3.712654 3.921210 3.444358 14 H 3.420348 3.970441 3.855907 3.429887 2.764127 15 C 2.863548 2.472648 2.004301 2.335627 2.768867 16 C 3.244279 3.217378 2.949042 2.320945 2.355432 17 H 4.124225 3.764076 3.208686 2.667496 3.165817 18 H 3.800688 4.076659 3.800453 2.846297 2.416303 19 H 3.475764 3.952292 3.447373 2.185828 1.077033 20 H 3.903830 3.427961 2.130949 1.079368 2.191734 21 H 3.299461 2.736907 2.542763 3.278007 3.783789 22 H 3.809735 3.403158 2.546594 2.471975 3.034335 23 H 3.532171 2.232692 1.072984 2.215407 3.558600 6 7 8 9 10 6 H 0.000000 7 H 2.466038 0.000000 8 O 3.401419 4.524068 0.000000 9 O 4.023736 3.548104 2.772458 0.000000 10 C 3.439584 2.172451 3.500540 2.100016 0.000000 11 H 4.225998 2.479372 4.336406 2.241326 1.080746 12 C 3.985271 2.721724 4.292678 3.541369 1.549063 13 H 4.081254 2.426867 5.117509 4.260285 2.160300 14 H 5.019642 3.675967 4.835005 3.886475 2.160450 15 C 3.474097 3.313074 3.577969 3.983540 2.448719 16 C 3.705472 4.328797 1.552782 1.762440 3.309570 17 H 4.131206 5.207288 1.394031 2.819860 4.248324 18 H 4.654653 4.852444 2.396158 1.555410 3.529803 19 H 4.990142 4.333464 3.254919 2.102309 2.184945 20 H 4.381684 4.845011 2.116094 3.386723 3.261256 21 H 3.516396 3.460080 4.352804 4.895740 3.216916 22 H 4.409636 4.337200 3.802302 4.419316 3.121536 23 H 2.703460 4.275183 2.275113 4.322736 3.877236 11 12 13 14 15 11 H 0.000000 12 C 2.171424 0.000000 13 H 2.528271 1.074966 0.000000 14 H 2.462652 1.074261 1.756189 0.000000 15 C 3.428891 1.615366 2.247137 2.283943 0.000000 16 C 3.817946 4.554737 5.316022 5.055405 4.370259 17 H 4.854787 5.335455 6.138204 5.828462 4.867048 18 H 3.790254 4.843106 5.656407 5.150039 4.913159 19 H 2.495242 2.779434 3.780019 2.602560 3.219064 20 H 4.155492 3.355601 4.354513 3.555636 2.499251 21 H 4.139411 2.201720 2.359223 2.926147 1.071632 22 H 4.032288 2.206633 2.976437 2.409905 1.072070 23 H 4.941366 3.950876 4.531917 4.696450 2.595112 16 17 18 19 20 16 C 0.000000 17 H 1.096260 0.000000 18 H 1.083732 1.756491 0.000000 19 H 3.135974 3.846423 2.887809 0.000000 20 H 3.172362 3.292028 3.542445 2.401298 0.000000 21 H 5.211757 5.666486 5.851054 4.273104 3.427272 22 H 4.744385 5.116937 5.180251 3.183209 2.155966 23 H 3.607164 3.560923 4.525923 4.334862 2.509823 21 22 23 21 H 0.000000 22 H 1.736647 0.000000 23 H 2.863187 2.926159 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702730 -0.589371 1.483858 2 6 0 0.466202 0.857272 1.450488 3 6 0 0.021100 1.514356 0.190906 4 6 0 -0.531666 0.656245 -0.874111 5 6 0 -0.295367 -0.837991 -0.834241 6 1 0 0.261099 1.240303 2.474012 7 1 0 1.588128 -0.808423 2.123219 8 8 0 -1.786281 1.065575 -0.236588 9 8 0 -1.155870 -1.621464 0.025963 10 6 0 0.892365 -1.163326 0.096028 11 1 0 0.993802 -2.235626 0.184881 12 6 0 2.177267 -0.557949 -0.522147 13 1 0 3.001445 -0.699224 0.153372 14 1 0 2.389951 -1.043481 -1.456524 15 6 0 1.767428 0.999545 -0.647262 16 6 0 -2.298283 -0.304580 0.284624 17 1 0 -3.019048 0.494593 0.075802 18 1 0 -2.618755 -1.181130 -0.266225 19 1 0 -0.177423 -1.289505 -1.804923 20 1 0 -0.419966 1.099046 -1.852112 21 1 0 2.534716 1.588366 -0.185792 22 1 0 1.723481 1.261034 -1.686024 23 1 0 -0.130872 2.575964 0.156457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8435487 1.2659302 1.0791595 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 387.8271741811 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999287 0.008783 -0.011973 0.034716 Ang= 4.33 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) = 0.330489461541 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 1.0089 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 0.098773314 0.091331578 -0.011716314 2 6 -0.075720545 -0.064996902 0.012280846 3 6 0.022150543 -0.011002168 -0.154948515 4 6 0.007297292 0.013884590 0.031394905 5 6 -0.000958509 -0.039489367 -0.025143299 6 1 0.003240740 0.022613502 -0.007010602 7 1 -0.015033021 -0.021519050 0.022748815 8 8 -0.085006082 -0.025492938 -0.015298803 9 8 0.059792410 0.014656923 0.054310198 10 6 0.012500746 -0.004286707 -0.021451782 11 1 -0.016937704 -0.008292372 -0.007550252 12 6 0.039427227 0.009125273 0.055601400 13 1 0.007057264 -0.001028103 -0.010531741 14 1 -0.002399154 0.011260023 -0.003319500 15 6 -0.007376512 -0.011288793 -0.019959667 16 6 -0.025690562 0.018048133 -0.033007275 17 1 0.010435937 -0.047560147 0.066701707 18 1 -0.022799173 0.030027137 0.042358761 19 1 -0.012818888 0.007672750 0.004410930 20 1 -0.008947479 0.015052981 0.005395267 21 1 0.008866783 -0.005309376 0.006372439 22 1 0.000098259 0.004432260 0.008844088 23 1 0.004047114 0.002160774 -0.000481604 ------------------------------------------------------------------- Cartesian Forces: Max 0.154948515 RMS 0.036640479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090541392 RMS 0.021408006 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= -1.07D-01 DEPred=-1.12D-01 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0410D+00 Trust test= 9.57D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11960284 RMS(Int)= 0.00573091 Iteration 2 RMS(Cart)= 0.00404685 RMS(Int)= 0.00224801 Iteration 3 RMS(Cart)= 0.00010587 RMS(Int)= 0.00224511 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00224511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77078 -0.09054 -0.18499 0.00000 -0.18538 2.58540 R2 2.10490 -0.01258 -0.02695 0.00000 -0.02695 2.07795 R3 2.86058 -0.00595 -0.00510 0.00000 -0.00546 2.85512 R4 2.81336 -0.02274 -0.04603 0.00000 -0.04614 2.76722 R5 2.10124 -0.01519 -0.03380 0.00000 -0.03380 2.06743 R6 2.78769 0.05754 0.14738 0.00000 0.14823 2.93592 R7 3.78758 -0.03249 -0.06755 0.00000 -0.06859 3.71899 R8 2.02765 0.00391 0.01128 0.00000 0.01128 2.03892 R9 2.85978 -0.01284 -0.00658 0.00000 -0.00515 2.85463 R10 2.76962 0.04383 0.13463 0.00000 0.13351 2.90313 R11 2.03971 0.01559 0.03541 0.00000 0.03541 2.07512 R12 2.73472 0.01362 0.06482 0.00000 0.06507 2.79979 R13 2.91652 0.03523 0.10723 0.00000 0.10835 3.02487 R14 2.03530 0.01315 0.02658 0.00000 0.02658 2.06188 R15 2.93433 -0.01160 0.04723 0.00000 0.04739 2.98173 R16 3.33053 -0.02285 -0.02524 0.00000 -0.02388 3.30665 R17 2.04231 0.02013 0.04061 0.00000 0.04061 2.08293 R18 2.92730 0.00955 0.03425 0.00000 0.03408 2.96139 R19 2.03139 0.01133 0.01877 0.00000 0.01877 2.05016 R20 2.03006 0.00947 0.01611 0.00000 0.01611 2.04616 R21 3.05260 -0.03915 -0.09426 0.00000 -0.09620 2.95640 R22 2.02509 0.00467 0.00617 0.00000 0.00617 2.03126 R23 2.02592 0.00500 0.00782 0.00000 0.00782 2.03374 R24 2.07163 0.03975 0.09925 0.00000 0.09925 2.17088 R25 2.04796 0.02470 0.05190 0.00000 0.05190 2.09986 A1 1.91275 0.00008 0.00099 0.00000 0.00024 1.91299 A2 1.95351 0.00917 0.01973 0.00000 0.01899 1.97250 A3 1.93062 0.01184 0.03689 0.00000 0.03582 1.96643 A4 2.09780 0.00487 0.01052 0.00000 0.00956 2.10737 A5 1.92696 0.01180 0.02850 0.00000 0.02871 1.95567 A6 2.17926 -0.01336 -0.02774 0.00000 -0.02793 2.15133 A7 2.05568 0.01412 0.03512 0.00000 0.03190 2.08758 A8 1.55075 0.00547 0.01323 0.00000 0.01331 1.56405 A9 2.10156 -0.00502 -0.01775 0.00000 -0.01797 2.08359 A10 1.44563 0.02418 0.06521 0.00000 0.06294 1.50857 A11 2.09356 -0.01223 -0.02493 0.00000 -0.02227 2.07129 A12 1.94347 -0.01399 -0.03828 0.00000 -0.03837 1.90510 A13 2.09074 -0.02521 -0.05959 0.00000 -0.05579 2.03494 A14 1.41442 0.05639 0.16169 0.00000 0.16233 1.57676 A15 1.95707 -0.00484 -0.00880 0.00000 -0.00979 1.94728 A16 1.98010 -0.03646 -0.08827 0.00000 -0.08746 1.89264 A17 1.99630 0.01824 0.03180 0.00000 0.02774 2.02404 A18 1.94781 -0.00184 -0.01082 0.00000 -0.01271 1.93510 A19 2.04583 -0.02130 -0.04825 0.00000 -0.04900 1.99683 A20 1.92217 -0.01427 -0.04064 0.00000 -0.03844 1.88372 A21 1.99028 0.00991 0.01808 0.00000 0.01576 2.00603 A22 1.55599 0.04541 0.13177 0.00000 0.13397 1.68996 A23 1.95398 -0.00820 -0.02607 0.00000 -0.02850 1.92548 A24 1.95044 -0.00576 -0.01438 0.00000 -0.01489 1.93555 A25 1.75364 0.05946 0.14720 0.00000 0.14481 1.89845 A26 1.63900 0.05681 0.14526 0.00000 0.14711 1.78610 A27 1.95657 0.01168 0.02772 0.00000 0.02726 1.98383 A28 1.88870 0.00524 0.01363 0.00000 0.01389 1.90259 A29 1.89822 -0.02028 -0.05052 0.00000 -0.04988 1.84834 A30 1.90809 -0.01355 -0.03066 0.00000 -0.02985 1.87824 A31 1.89170 0.00690 0.01974 0.00000 0.02023 1.91193 A32 1.92059 0.01018 0.01992 0.00000 0.01925 1.93984 A33 1.91115 0.00017 0.00103 0.00000 0.00149 1.91263 A34 1.91207 -0.00054 0.00288 0.00000 0.00333 1.91540 A35 1.76936 0.01041 0.02885 0.00000 0.02814 1.79751 A36 1.91281 0.00193 0.00436 0.00000 0.00386 1.91667 A37 1.94971 -0.01160 -0.03056 0.00000 -0.02936 1.92034 A38 2.00274 0.00028 -0.00410 0.00000 -0.00553 1.99721 A39 2.02230 -0.01508 -0.03213 0.00000 -0.03281 1.98949 A40 1.87825 -0.00260 -0.01066 0.00000 -0.01021 1.86804 A41 1.88265 -0.00021 -0.00185 0.00000 -0.00133 1.88132 A42 1.89101 0.00616 0.01486 0.00000 0.01516 1.90617 A43 1.89718 0.01216 0.02720 0.00000 0.02629 1.92347 A44 1.88870 0.00011 0.00438 0.00000 0.00374 1.89244 A45 1.97830 -0.06060 -0.16250 0.00000 -0.16267 1.81562 A46 1.05824 0.07482 0.20017 0.00000 0.20527 1.26351 A47 2.26606 -0.02568 -0.05085 0.00000 -0.04309 2.22297 A48 2.80210 0.05123 0.11265 0.00000 0.12288 2.92497 A49 1.06184 0.05519 0.14268 0.00000 0.14202 1.20386 A50 1.87380 -0.02428 -0.07367 0.00000 -0.07009 1.80371 D1 2.47793 0.00818 0.02417 0.00000 0.02454 2.50246 D2 -1.06097 0.01285 0.04361 0.00000 0.04398 -1.01699 D3 0.32934 -0.01331 -0.03652 0.00000 -0.03595 0.29339 D4 3.07363 -0.00864 -0.01708 0.00000 -0.01651 3.05712 D5 -0.96930 -0.00296 -0.01200 0.00000 -0.00979 -0.97909 D6 -3.07490 0.00316 -0.00002 0.00000 0.00089 -3.07401 D7 1.12220 -0.00051 -0.00310 0.00000 -0.00150 1.12069 D8 -3.10774 -0.01800 -0.05231 0.00000 -0.05172 3.12373 D9 1.06984 -0.01188 -0.04033 0.00000 -0.04103 1.02881 D10 -1.01625 -0.01555 -0.04341 0.00000 -0.04343 -1.05968 D11 0.29579 0.02051 0.06153 0.00000 0.06031 0.35610 D12 -1.12272 -0.00843 -0.01522 0.00000 -0.01654 -1.13926 D13 -3.11653 0.00589 0.02620 0.00000 0.02449 -3.09203 D14 -2.38801 0.00828 0.02334 0.00000 0.02381 -2.36420 D15 2.47667 -0.02066 -0.05342 0.00000 -0.05304 2.42363 D16 0.48286 -0.00634 -0.01200 0.00000 -0.01201 0.47085 D17 -0.28730 -0.00946 -0.03294 0.00000 -0.03213 -0.31943 D18 1.66679 -0.02185 -0.04684 0.00000 -0.05066 1.61613 D19 -2.70057 -0.00256 0.00095 0.00000 0.00006 -2.70052 D20 1.19425 0.00740 0.01006 0.00000 0.01392 1.20817 D21 -3.13484 -0.00499 -0.00384 0.00000 -0.00461 -3.13946 D22 -1.21903 0.01430 0.04395 0.00000 0.04611 -1.17292 D23 3.12373 0.00395 0.00117 0.00000 0.00282 3.12655 D24 -1.20536 -0.00844 -0.01272 0.00000 -0.01571 -1.22107 D25 0.71045 0.01085 0.03506 0.00000 0.03501 0.74546 D26 0.90145 0.00010 0.00237 0.00000 0.00379 0.90524 D27 -1.21737 0.00417 0.01310 0.00000 0.01305 -1.20432 D28 3.03168 0.00549 0.01448 0.00000 0.01462 3.04630 D29 -1.16136 -0.01117 -0.02437 0.00000 -0.02259 -1.18395 D30 3.00301 -0.00710 -0.01365 0.00000 -0.01333 2.98968 D31 0.96888 -0.00578 -0.01227 0.00000 -0.01176 0.95712 D32 3.03766 -0.00608 -0.01988 0.00000 -0.01824 3.01942 D33 0.91884 -0.00201 -0.00916 0.00000 -0.00899 0.90986 D34 -1.11529 -0.00069 -0.00778 0.00000 -0.00741 -1.12270 D35 1.41646 0.04455 0.13587 0.00000 0.13726 1.55372 D36 -0.32599 0.00754 0.02106 0.00000 0.02089 -0.30510 D37 -2.53487 0.01931 0.06008 0.00000 0.05984 -2.47503 D38 -0.20710 0.00794 0.01435 0.00000 0.01518 -0.19191 D39 -1.94954 -0.02907 -0.10046 0.00000 -0.10119 -2.05074 D40 2.12477 -0.01730 -0.06144 0.00000 -0.06224 2.06252 D41 -2.46872 0.02802 0.08534 0.00000 0.08707 -2.38164 D42 2.07202 -0.00899 -0.02947 0.00000 -0.02930 2.04272 D43 -0.13686 0.00278 0.00955 0.00000 0.00965 -0.12721 D44 -2.02117 -0.00487 -0.02832 0.00000 -0.02135 -2.04251 D45 0.05012 -0.01146 -0.02893 0.00000 -0.02814 0.02198 D46 2.33602 -0.02022 -0.07661 0.00000 -0.07303 2.26299 D47 0.21763 0.01120 0.03555 0.00000 0.03529 0.25292 D48 2.17764 0.01572 0.05398 0.00000 0.05194 2.22958 D49 -2.13015 0.02779 0.09125 0.00000 0.08902 -2.04113 D50 0.95946 -0.00381 -0.00382 0.00000 -0.00469 0.95477 D51 3.05379 0.00113 0.01068 0.00000 0.00962 3.06341 D52 -1.13584 0.00963 0.02883 0.00000 0.02709 -1.10875 D53 -1.11400 0.00323 0.00113 0.00000 0.00164 -1.11236 D54 0.98033 0.00817 0.01564 0.00000 0.01595 0.99628 D55 3.07389 0.01667 0.03379 0.00000 0.03343 3.10731 D56 -3.09269 -0.00640 -0.02392 0.00000 -0.02406 -3.11674 D57 -0.99835 -0.00146 -0.00941 0.00000 -0.00975 -1.00810 D58 1.09520 0.00704 0.00874 0.00000 0.00773 1.10293 D59 0.08613 0.01351 0.03885 0.00000 0.03421 0.12034 D60 -2.69450 -0.05405 -0.12474 0.00000 -0.11110 -2.80559 D61 -1.14726 -0.01030 -0.02161 0.00000 -0.02514 -1.17240 D62 -0.18523 -0.01275 -0.03844 0.00000 -0.03455 -0.21978 D63 0.99390 0.00714 0.03759 0.00000 0.03633 1.03023 D64 1.97769 -0.01124 -0.00714 0.00000 -0.01511 1.96259 D65 0.92438 0.00017 -0.00016 0.00000 -0.00046 0.92392 D66 3.02266 0.00231 0.00759 0.00000 0.00728 3.02993 D67 -1.13745 0.00802 0.01956 0.00000 0.01806 -1.11939 D68 3.05575 0.00631 0.01536 0.00000 0.01419 3.06994 D69 -1.12917 0.00846 0.02311 0.00000 0.02194 -1.10723 D70 0.99391 0.01417 0.03508 0.00000 0.03272 1.02663 D71 -1.14171 0.00001 0.00165 0.00000 0.00176 -1.13995 D72 0.95656 0.00215 0.00940 0.00000 0.00950 0.96606 D73 3.07964 0.00786 0.02137 0.00000 0.02029 3.09992 D74 0.12451 0.00082 0.00086 0.00000 0.00009 0.12460 D75 2.23649 -0.00808 -0.02353 0.00000 -0.02372 2.21277 D76 -1.99799 0.00214 0.00423 0.00000 0.00475 -1.99324 D77 -1.90928 -0.00014 -0.00342 0.00000 -0.00396 -1.91324 D78 0.20271 -0.00905 -0.02782 0.00000 -0.02778 0.17493 D79 2.25141 0.00117 -0.00006 0.00000 0.00069 2.25210 D80 2.18310 0.00685 0.02040 0.00000 0.01933 2.20244 D81 -1.98810 -0.00205 -0.00400 0.00000 -0.00448 -1.99258 D82 0.06060 0.00817 0.02376 0.00000 0.02399 0.08459 Item Value Threshold Converged? Maximum Force 0.090541 0.000450 NO RMS Force 0.021408 0.000300 NO Maximum Displacement 0.658351 0.001800 NO RMS Displacement 0.119952 0.001200 NO Predicted change in Energy=-1.174122D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985998 -0.768525 -0.426445 2 6 0 -1.939568 -0.138015 0.189370 3 6 0 -2.111325 1.187848 0.786791 4 6 0 -3.536601 1.685922 1.153198 5 6 0 -4.692943 0.969896 0.495855 6 1 0 -1.163582 -0.842056 0.504157 7 1 0 -2.618710 -1.324241 -1.301323 8 8 0 -3.372041 1.136844 2.578524 9 8 0 -5.188647 -0.208614 1.244510 10 6 0 -4.122351 0.167429 -0.766162 11 1 0 -4.953477 -0.417111 -1.193325 12 6 0 -3.546003 1.179853 -1.814312 13 1 0 -3.094133 0.634624 -2.636226 14 1 0 -4.341401 1.812965 -2.187046 15 6 0 -2.443144 1.936544 -1.002732 16 6 0 -4.448872 0.008131 2.815358 17 1 0 -4.087590 0.365390 3.845668 18 1 0 -5.551822 0.129908 2.873914 19 1 0 -5.525900 1.611740 0.204798 20 1 0 -3.591590 2.782626 1.160323 21 1 0 -1.513689 1.890262 -1.540663 22 1 0 -2.714809 2.970797 -0.881292 23 1 0 -1.260352 1.684727 1.226213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368133 0.000000 3 C 2.462598 1.464351 0.000000 4 C 2.970311 2.608874 1.553623 0.000000 5 C 2.605073 2.983701 2.607086 1.510603 0.000000 6 H 2.047591 1.094038 2.258010 3.527485 3.967321 7 H 1.099605 2.022507 3.305791 3.991025 3.577059 8 O 3.579008 3.063544 2.191418 1.536269 2.471875 9 O 2.820860 3.416843 3.410208 2.515325 1.481585 10 C 1.510866 2.402266 2.738091 2.516519 1.600692 11 H 2.140694 3.327670 3.817667 3.454918 2.201135 12 C 2.456818 2.886547 2.970539 3.010367 2.587745 13 H 2.619857 3.148649 3.604028 3.957365 3.532497 14 H 3.406013 3.901600 3.769313 3.438179 2.834132 15 C 2.818545 2.445096 1.968005 2.430327 2.870847 16 C 3.640396 3.635076 3.312241 2.531797 2.522828 17 H 4.555241 4.270355 3.733469 3.049064 3.457330 18 H 4.275863 4.508540 4.160809 3.072972 2.664285 19 H 3.537687 3.990446 3.489659 2.205056 1.091098 20 H 3.936400 3.493146 2.207720 1.098104 2.222720 21 H 3.237024 2.699684 2.503517 3.375028 3.886147 22 H 3.776633 3.378169 2.515075 2.542714 3.132595 23 H 3.424555 2.204261 1.078951 2.277420 3.581492 6 7 8 9 10 6 H 0.000000 7 H 2.368472 0.000000 8 O 3.618886 4.655928 0.000000 9 O 4.141319 3.785560 2.624864 0.000000 10 C 3.374476 2.184585 3.562255 2.306772 0.000000 11 H 4.174366 2.507127 4.375222 2.458010 1.102237 12 C 3.890931 2.719102 4.396490 3.739319 1.567098 13 H 3.971098 2.417674 5.246245 4.489783 2.184638 14 H 4.938649 3.687036 4.909935 4.071877 2.185105 15 C 3.410076 3.279131 3.785203 4.146032 2.450606 16 C 4.105801 4.698061 1.577862 1.749803 3.599900 17 H 4.601462 5.612841 1.647060 2.882331 4.616208 18 H 5.081055 5.305685 2.419219 1.703365 3.910876 19 H 5.014035 4.397742 3.240248 2.123306 2.235788 20 H 4.411813 4.885954 2.183597 3.391931 3.291247 21 H 3.430660 3.407548 4.581355 5.066338 3.220733 22 H 4.343227 4.316597 3.970600 4.554949 3.138997 23 H 2.629708 4.157820 2.566739 4.360800 3.802997 11 12 13 14 15 11 H 0.000000 12 C 2.217409 0.000000 13 H 2.577842 1.084898 0.000000 14 H 2.517014 1.082784 1.773676 0.000000 15 C 3.446417 1.564462 2.187942 2.240815 0.000000 16 C 4.062635 4.860242 5.652219 5.319119 4.724355 17 H 5.172381 5.743870 6.563109 6.209149 5.355344 18 H 4.147250 5.206261 6.054471 5.469106 5.287361 19 H 2.529556 2.860651 3.865186 2.676649 3.326711 20 H 4.199132 3.379262 4.390348 3.564735 2.591059 21 H 4.156532 2.170223 2.296670 2.901679 1.074895 22 H 4.072705 2.183779 2.946419 2.385659 1.076210 23 H 4.889894 3.837172 4.402716 4.599961 2.535864 16 17 18 19 20 16 C 0.000000 17 H 1.148780 0.000000 18 H 1.111197 1.773057 0.000000 19 H 3.247549 4.108291 3.052978 0.000000 20 H 3.342438 3.646934 3.716963 2.454700 0.000000 21 H 5.579663 6.161393 6.236493 4.384295 3.522685 22 H 5.044758 5.569275 5.497350 3.305883 2.229875 23 H 3.937386 4.073753 4.852740 4.386743 2.577672 21 22 23 21 H 0.000000 22 H 1.744997 0.000000 23 H 2.786041 2.865484 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846163 -0.544916 1.480393 2 6 0 0.743732 0.817864 1.416150 3 6 0 0.295291 1.477781 0.188252 4 6 0 -0.506135 0.669298 -0.869016 5 6 0 -0.416675 -0.835992 -0.779457 6 1 0 0.652480 1.270132 2.408141 7 1 0 1.718258 -0.821026 2.090594 8 8 0 -1.826560 1.116866 -0.223817 9 8 0 -1.435968 -1.458873 0.096987 10 6 0 0.856272 -1.201349 0.119618 11 1 0 0.870137 -2.295870 0.249070 12 6 0 2.160476 -0.699422 -0.589550 13 1 0 3.016313 -0.881551 0.051836 14 1 0 2.289098 -1.220360 -1.530028 15 6 0 1.914289 0.839111 -0.730438 16 6 0 -2.582724 -0.156341 0.320983 17 1 0 -3.353814 0.689250 0.220532 18 1 0 -3.028537 -0.982023 -0.274214 19 1 0 -0.376053 -1.352371 -1.739767 20 1 0 -0.396359 1.098585 -1.873752 21 1 0 2.746991 1.370860 -0.307058 22 1 0 1.831033 1.108681 -1.769008 23 1 0 0.266538 2.555548 0.146699 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9121228 1.1240957 0.9937628 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 381.4615610046 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998880 0.012557 -0.019592 0.041190 Ang= 5.42 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) = 0.208756136861 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 1.0056 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 0.029960004 0.057131023 -0.038818914 2 6 -0.022215797 -0.039427907 0.049558984 3 6 -0.033004989 0.036144748 -0.113115005 4 6 0.042248809 -0.031449494 0.064236493 5 6 0.009810903 -0.065019959 -0.019565604 6 1 0.014145767 0.014614222 -0.003647543 7 1 -0.017016620 -0.028323078 0.012304864 8 8 -0.091965336 -0.029969384 -0.043252575 9 8 0.067707462 0.027146132 0.035108945 10 6 -0.015139049 0.000744180 -0.000586240 11 1 -0.005595663 -0.000187368 -0.001429716 12 6 0.018379932 -0.001337201 0.048529066 13 1 0.001270756 -0.001565268 -0.008414569 14 1 -0.001458632 0.006808385 -0.002327256 15 6 0.001445056 -0.007204371 0.008121278 16 6 -0.009421605 0.099024971 -0.044875818 17 1 0.013916820 -0.059253432 0.006577574 18 1 -0.000643761 0.022732546 0.022727728 19 1 -0.005559760 -0.000517079 0.004998353 20 1 -0.003901914 -0.001293025 0.006845744 21 1 0.009107882 -0.003362971 0.005740677 22 1 0.000849395 0.003556170 0.008700974 23 1 -0.002919661 0.001008160 0.002582562 ------------------------------------------------------------------- Cartesian Forces: Max 0.113115005 RMS 0.033334173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064822945 RMS 0.014253301 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00381 0.00538 0.00810 0.00963 0.01063 Eigenvalues --- 0.01160 0.02031 0.02263 0.02953 0.03156 Eigenvalues --- 0.03453 0.03976 0.04180 0.04553 0.04695 Eigenvalues --- 0.04922 0.05233 0.05347 0.06286 0.06400 Eigenvalues --- 0.06711 0.06911 0.07486 0.07664 0.07901 Eigenvalues --- 0.08411 0.09157 0.09357 0.09749 0.09961 Eigenvalues --- 0.10238 0.10264 0.11956 0.12923 0.13812 Eigenvalues --- 0.14572 0.15014 0.16132 0.18123 0.20037 Eigenvalues --- 0.20415 0.25539 0.27098 0.28132 0.28587 Eigenvalues --- 0.29009 0.30476 0.31458 0.31472 0.32464 Eigenvalues --- 0.36971 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37827 0.39060 0.51595 RFO step: Lambda=-1.39692732D-01 EMin= 3.80635537D-03 Quartic linear search produced a step of 0.57950. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.00894549 RMS(Int)= 0.06518190 Iteration 2 RMS(Cart)= 0.00376357 RMS(Int)= 0.06240168 Iteration 3 RMS(Cart)= 0.00323101 RMS(Int)= 0.05999929 Iteration 4 RMS(Cart)= 0.00280622 RMS(Int)= 0.05790103 Iteration 5 RMS(Cart)= 0.00247396 RMS(Int)= 0.05604200 Iteration 6 RMS(Cart)= 0.00220725 RMS(Int)= 0.05437598 Iteration 7 RMS(Cart)= 0.00198801 RMS(Int)= 0.05286938 Iteration 8 RMS(Cart)= 0.00180449 RMS(Int)= 0.05149686 Iteration 9 RMS(Cart)= 0.00164864 RMS(Int)= 0.05023868 Iteration 10 RMS(Cart)= 0.00151471 RMS(Int)= 0.04907919 Iteration 11 RMS(Cart)= 0.00139846 RMS(Int)= 0.04800569 Iteration 12 RMS(Cart)= 0.00129668 RMS(Int)= 0.04700777 Iteration 13 RMS(Cart)= 0.00120627 RMS(Int)= 0.04607735 Iteration 14 RMS(Cart)= 0.00112230 RMS(Int)= 0.04521063 Iteration 15 RMS(Cart)= 0.00104770 RMS(Int)= 0.04440060 Iteration 16 RMS(Cart)= 0.00098105 RMS(Int)= 0.04364130 Iteration 17 RMS(Cart)= 0.00092120 RMS(Int)= 0.04292761 Iteration 18 RMS(Cart)= 0.00086720 RMS(Int)= 0.04225513 Iteration 19 RMS(Cart)= 0.00081828 RMS(Int)= 0.04162005 Iteration 20 RMS(Cart)= 0.00077377 RMS(Int)= 0.04101903 Iteration 21 RMS(Cart)= 0.00073314 RMS(Int)= 0.04044914 Iteration 22 RMS(Cart)= 0.00069415 RMS(Int)= 0.03990936 Iteration 23 RMS(Cart)= 0.00065829 RMS(Int)= 0.03939732 Iteration 24 RMS(Cart)= 0.00062538 RMS(Int)= 0.03891073 Iteration 25 RMS(Cart)= 0.00059510 RMS(Int)= 0.03844758 Iteration 26 RMS(Cart)= 0.00056716 RMS(Int)= 0.03800607 Iteration 27 RMS(Cart)= 0.00054132 RMS(Int)= 0.03758457 Iteration 28 RMS(Cart)= 0.00051735 RMS(Int)= 0.03718165 Iteration 29 RMS(Cart)= 0.00049508 RMS(Int)= 0.03679599 Iteration 30 RMS(Cart)= 0.00047434 RMS(Int)= 0.03642641 Iteration 31 RMS(Cart)= 0.00045499 RMS(Int)= 0.03607184 Iteration 32 RMS(Cart)= 0.00043689 RMS(Int)= 0.03573132 Iteration 33 RMS(Cart)= 0.00041995 RMS(Int)= 0.03540394 Iteration 34 RMS(Cart)= 0.00040405 RMS(Int)= 0.03508891 Iteration 35 RMS(Cart)= 0.00038911 RMS(Int)= 0.03478547 Iteration 36 RMS(Cart)= 0.00037505 RMS(Int)= 0.03449296 Iteration 37 RMS(Cart)= 0.00036180 RMS(Int)= 0.03421074 Iteration 38 RMS(Cart)= 0.00034930 RMS(Int)= 0.03393824 Iteration 39 RMS(Cart)= 0.00033748 RMS(Int)= 0.03367492 Iteration 40 RMS(Cart)= 0.00032630 RMS(Int)= 0.03342030 Iteration 41 RMS(Cart)= 0.00031571 RMS(Int)= 0.03317391 Iteration 42 RMS(Cart)= 0.00030566 RMS(Int)= 0.03293533 Iteration 43 RMS(Cart)= 0.00029612 RMS(Int)= 0.03270417 Iteration 44 RMS(Cart)= 0.00028706 RMS(Int)= 0.03248007 Iteration 45 RMS(Cart)= 0.00027843 RMS(Int)= 0.03226268 Iteration 46 RMS(Cart)= 0.00027022 RMS(Int)= 0.03205168 Iteration 47 RMS(Cart)= 0.00026239 RMS(Int)= 0.03184678 Iteration 48 RMS(Cart)= 0.00025492 RMS(Int)= 0.03164769 Iteration 49 RMS(Cart)= 0.00024778 RMS(Int)= 0.03145416 Iteration 50 RMS(Cart)= 0.00024097 RMS(Int)= 0.03126593 Iteration 51 RMS(Cart)= 0.00023445 RMS(Int)= 0.03108279 Iteration 52 RMS(Cart)= 0.00022820 RMS(Int)= 0.03090451 Iteration 53 RMS(Cart)= 0.00022222 RMS(Int)= 0.03073089 Iteration 54 RMS(Cart)= 0.00021649 RMS(Int)= 0.03056174 Iteration 55 RMS(Cart)= 0.00021099 RMS(Int)= 0.03039687 Iteration 56 RMS(Cart)= 0.00020571 RMS(Int)= 0.03023612 Iteration 57 RMS(Cart)= 0.00020064 RMS(Int)= 0.03007932 Iteration 58 RMS(Cart)= 0.00019576 RMS(Int)= 0.02992632 Iteration 59 RMS(Cart)= 0.00019107 RMS(Int)= 0.02977698 Iteration 60 RMS(Cart)= 0.00018656 RMS(Int)= 0.02963115 Iteration 61 RMS(Cart)= 0.00018222 RMS(Int)= 0.02948872 Iteration 62 RMS(Cart)= 0.00017803 RMS(Int)= 0.02934955 Iteration 63 RMS(Cart)= 0.00017400 RMS(Int)= 0.02921352 Iteration 64 RMS(Cart)= 0.00017010 RMS(Int)= 0.02908054 Iteration 65 RMS(Cart)= 0.00016635 RMS(Int)= 0.02895048 Iteration 66 RMS(Cart)= 0.00016272 RMS(Int)= 0.02882325 Iteration 67 RMS(Cart)= 0.00015922 RMS(Int)= 0.02869876 Iteration 68 RMS(Cart)= 0.00015583 RMS(Int)= 0.02857690 Iteration 69 RMS(Cart)= 0.00015256 RMS(Int)= 0.02845760 Iteration 70 RMS(Cart)= 0.00014940 RMS(Int)= 0.02834078 Iteration 71 RMS(Cart)= 0.00014633 RMS(Int)= 0.02822634 Iteration 72 RMS(Cart)= 0.00014337 RMS(Int)= 0.02811421 Iteration 73 RMS(Cart)= 0.00014050 RMS(Int)= 0.02800433 Iteration 74 RMS(Cart)= 0.00013771 RMS(Int)= 0.02789662 Iteration 75 RMS(Cart)= 0.00013502 RMS(Int)= 0.02779102 Iteration 76 RMS(Cart)= 0.00013240 RMS(Int)= 0.02768746 Iteration 77 RMS(Cart)= 0.00012987 RMS(Int)= 0.02758588 Iteration 78 RMS(Cart)= 0.00012741 RMS(Int)= 0.02748622 Iteration 79 RMS(Cart)= 0.00012502 RMS(Int)= 0.02738842 Iteration 80 RMS(Cart)= 0.00012270 RMS(Int)= 0.02729244 Iteration 81 RMS(Cart)= 0.00012044 RMS(Int)= 0.02719822 Iteration 82 RMS(Cart)= 0.00011825 RMS(Int)= 0.02710571 Iteration 83 RMS(Cart)= 0.00011613 RMS(Int)= 0.02701486 Iteration 84 RMS(Cart)= 0.00011406 RMS(Int)= 0.02692563 Iteration 85 RMS(Cart)= 0.00011205 RMS(Int)= 0.02683797 Iteration 86 RMS(Cart)= 0.00011009 RMS(Int)= 0.02675184 Iteration 87 RMS(Cart)= 0.00010818 RMS(Int)= 0.02666719 Iteration 88 RMS(Cart)= 0.00010633 RMS(Int)= 0.02658400 Iteration 89 RMS(Cart)= 0.00010452 RMS(Int)= 0.02650221 Iteration 90 RMS(Cart)= 0.00010276 RMS(Int)= 0.02642181 Iteration 91 RMS(Cart)= 0.00010105 RMS(Int)= 0.02634274 Iteration 92 RMS(Cart)= 0.00009938 RMS(Int)= 0.02626497 Iteration 93 RMS(Cart)= 0.00009775 RMS(Int)= 0.02618848 Iteration 94 RMS(Cart)= 0.00009617 RMS(Int)= 0.02611322 Iteration 95 RMS(Cart)= 0.00009462 RMS(Int)= 0.02603918 Iteration 96 RMS(Cart)= 0.00009311 RMS(Int)= 0.02596631 Iteration 97 RMS(Cart)= 0.00009164 RMS(Int)= 0.02589460 Iteration 98 RMS(Cart)= 0.00009020 RMS(Int)= 0.02582401 Iteration 99 RMS(Cart)= 0.00008880 RMS(Int)= 0.02575452 Iteration100 RMS(Cart)= 0.00008743 RMS(Int)= 0.02568610 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00870596 RMS(Int)= 0.06073727 Iteration 2 RMS(Cart)= 0.00330220 RMS(Int)= 0.05834330 Iteration 3 RMS(Cart)= 0.00283626 RMS(Int)= 0.05627514 Iteration 4 RMS(Cart)= 0.00248938 RMS(Int)= 0.05445063 Iteration 5 RMS(Cart)= 0.00221671 RMS(Int)= 0.05281856 Iteration 6 RMS(Cart)= 0.00199512 RMS(Int)= 0.05134358 Iteration 7 RMS(Cart)= 0.00181088 RMS(Int)= 0.04999983 Iteration 8 RMS(Cart)= 0.00165503 RMS(Int)= 0.04876756 Iteration 9 RMS(Cart)= 0.00152007 RMS(Int)= 0.04763256 Iteration 10 RMS(Cart)= 0.00139842 RMS(Int)= 0.04658665 Iteration 11 RMS(Cart)= 0.00129255 RMS(Int)= 0.04561845 Iteration 12 RMS(Cart)= 0.00119966 RMS(Int)= 0.04471856 Iteration 13 RMS(Cart)= 0.00111755 RMS(Int)= 0.04387916 Iteration 14 RMS(Cart)= 0.00104453 RMS(Int)= 0.04309366 Iteration 15 RMS(Cart)= 0.00097921 RMS(Int)= 0.04235644 Iteration 16 RMS(Cart)= 0.00092048 RMS(Int)= 0.04166271 Iteration 17 RMS(Cart)= 0.00086515 RMS(Int)= 0.04101033 Iteration 18 RMS(Cart)= 0.00081479 RMS(Int)= 0.04039568 Iteration 19 RMS(Cart)= 0.00076913 RMS(Int)= 0.03981525 Iteration 20 RMS(Cart)= 0.00072756 RMS(Int)= 0.03926600 Iteration 21 RMS(Cart)= 0.00068959 RMS(Int)= 0.03874523 Iteration 22 RMS(Cart)= 0.00065480 RMS(Int)= 0.03825059 Iteration 23 RMS(Cart)= 0.00062282 RMS(Int)= 0.03777996 Iteration 24 RMS(Cart)= 0.00059334 RMS(Int)= 0.03733148 Iteration 25 RMS(Cart)= 0.00056610 RMS(Int)= 0.03690348 Iteration 26 RMS(Cart)= 0.00054087 RMS(Int)= 0.03649445 Iteration 27 RMS(Cart)= 0.00051743 RMS(Int)= 0.03610305 Iteration 28 RMS(Cart)= 0.00049563 RMS(Int)= 0.03572806 Iteration 29 RMS(Cart)= 0.00047529 RMS(Int)= 0.03536837 Iteration 30 RMS(Cart)= 0.00045630 RMS(Int)= 0.03502299 Iteration 31 RMS(Cart)= 0.00043852 RMS(Int)= 0.03469101 Iteration 32 RMS(Cart)= 0.00042185 RMS(Int)= 0.03437158 Iteration 33 RMS(Cart)= 0.00040619 RMS(Int)= 0.03406396 Iteration 34 RMS(Cart)= 0.00039147 RMS(Int)= 0.03376743 Iteration 35 RMS(Cart)= 0.00037760 RMS(Int)= 0.03348137 Iteration 36 RMS(Cart)= 0.00036451 RMS(Int)= 0.03320518 Iteration 37 RMS(Cart)= 0.00035215 RMS(Int)= 0.03293831 Iteration 38 RMS(Cart)= 0.00034046 RMS(Int)= 0.03268027 Iteration 39 RMS(Cart)= 0.00032939 RMS(Int)= 0.03243058 Iteration 40 RMS(Cart)= 0.00031890 RMS(Int)= 0.03218881 Iteration 41 RMS(Cart)= 0.00030894 RMS(Int)= 0.03195457 Iteration 42 RMS(Cart)= 0.00029947 RMS(Int)= 0.03172747 Iteration 43 RMS(Cart)= 0.00029047 RMS(Int)= 0.03150718 Iteration 44 RMS(Cart)= 0.00028190 RMS(Int)= 0.03129336 Iteration 45 RMS(Cart)= 0.00027373 RMS(Int)= 0.03108571 Iteration 46 RMS(Cart)= 0.00026594 RMS(Int)= 0.03088395 Iteration 47 RMS(Cart)= 0.00025851 RMS(Int)= 0.03068781 Iteration 48 RMS(Cart)= 0.00025140 RMS(Int)= 0.03049705 Iteration 49 RMS(Cart)= 0.00024461 RMS(Int)= 0.03031142 Iteration 50 RMS(Cart)= 0.00023810 RMS(Int)= 0.03013071 Iteration 51 RMS(Cart)= 0.00023188 RMS(Int)= 0.02995472 Iteration 52 RMS(Cart)= 0.00022591 RMS(Int)= 0.02978324 Iteration 53 RMS(Cart)= 0.00022018 RMS(Int)= 0.02961609 Iteration 54 RMS(Cart)= 0.00021469 RMS(Int)= 0.02945310 Iteration 55 RMS(Cart)= 0.00020941 RMS(Int)= 0.02929411 Iteration 56 RMS(Cart)= 0.00020434 RMS(Int)= 0.02913895 Iteration 57 RMS(Cart)= 0.00019946 RMS(Int)= 0.02898749 Iteration 58 RMS(Cart)= 0.00019477 RMS(Int)= 0.02883958 Iteration 59 RMS(Cart)= 0.00019025 RMS(Int)= 0.02869510 Iteration 60 RMS(Cart)= 0.00018590 RMS(Int)= 0.02855391 Iteration 61 RMS(Cart)= 0.00018170 RMS(Int)= 0.02841590 Iteration 62 RMS(Cart)= 0.00017765 RMS(Int)= 0.02828095 Iteration 63 RMS(Cart)= 0.00017375 RMS(Int)= 0.02814896 Iteration 64 RMS(Cart)= 0.00016998 RMS(Int)= 0.02801983 Iteration 65 RMS(Cart)= 0.00016634 RMS(Int)= 0.02789345 Iteration 66 RMS(Cart)= 0.00016283 RMS(Int)= 0.02776974 Iteration 67 RMS(Cart)= 0.00015943 RMS(Int)= 0.02764860 Iteration 68 RMS(Cart)= 0.00015614 RMS(Int)= 0.02752996 Iteration 69 RMS(Cart)= 0.00015296 RMS(Int)= 0.02741373 Iteration 70 RMS(Cart)= 0.00014988 RMS(Int)= 0.02729983 Iteration 71 RMS(Cart)= 0.00014690 RMS(Int)= 0.02718820 Iteration 72 RMS(Cart)= 0.00014401 RMS(Int)= 0.02707875 Iteration 73 RMS(Cart)= 0.00014121 RMS(Int)= 0.02697143 Iteration 74 RMS(Cart)= 0.00013849 RMS(Int)= 0.02686617 Iteration 75 RMS(Cart)= 0.00013586 RMS(Int)= 0.02676291 Iteration 76 RMS(Cart)= 0.00013330 RMS(Int)= 0.02666158 Iteration 77 RMS(Cart)= 0.00013082 RMS(Int)= 0.02656213 Iteration 78 RMS(Cart)= 0.00012842 RMS(Int)= 0.02646451 Iteration 79 RMS(Cart)= 0.00012608 RMS(Int)= 0.02636867 Iteration 80 RMS(Cart)= 0.00012381 RMS(Int)= 0.02627454 Iteration 81 RMS(Cart)= 0.00012160 RMS(Int)= 0.02618210 Iteration 82 RMS(Cart)= 0.00011945 RMS(Int)= 0.02609128 Iteration 83 RMS(Cart)= 0.00011736 RMS(Int)= 0.02600205 Iteration 84 RMS(Cart)= 0.00011533 RMS(Int)= 0.02591435 Iteration 85 RMS(Cart)= 0.00011336 RMS(Int)= 0.02582816 Iteration 86 RMS(Cart)= 0.00011143 RMS(Int)= 0.02574343 Iteration 87 RMS(Cart)= 0.00010956 RMS(Int)= 0.02566012 Iteration 88 RMS(Cart)= 0.00010774 RMS(Int)= 0.02557820 Iteration 89 RMS(Cart)= 0.00010596 RMS(Int)= 0.02549762 Iteration 90 RMS(Cart)= 0.00010423 RMS(Int)= 0.02541836 Iteration 91 RMS(Cart)= 0.00010254 RMS(Int)= 0.02534038 Iteration 92 RMS(Cart)= 0.00010089 RMS(Int)= 0.02526365 Iteration 93 RMS(Cart)= 0.00009929 RMS(Int)= 0.02518814 Iteration 94 RMS(Cart)= 0.00009772 RMS(Int)= 0.02511381 Iteration 95 RMS(Cart)= 0.00009620 RMS(Int)= 0.02504065 Iteration 96 RMS(Cart)= 0.00009471 RMS(Int)= 0.02496862 Iteration 97 RMS(Cart)= 0.00009325 RMS(Int)= 0.02489769 Iteration 98 RMS(Cart)= 0.00009183 RMS(Int)= 0.02482785 Iteration 99 RMS(Cart)= 0.00009044 RMS(Int)= 0.02475905 Iteration100 RMS(Cart)= 0.00008909 RMS(Int)= 0.02469129 New curvilinear step not converged. ITry= 2 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00845947 RMS(Int)= 0.05638514 Iteration 2 RMS(Cart)= 0.00287149 RMS(Int)= 0.05435004 Iteration 3 RMS(Cart)= 0.00249073 RMS(Int)= 0.05257558 Iteration 4 RMS(Cart)= 0.00220706 RMS(Int)= 0.05099598 Iteration 5 RMS(Cart)= 0.00198261 RMS(Int)= 0.04957120 Iteration 6 RMS(Cart)= 0.00179137 RMS(Int)= 0.04828091 Iteration 7 RMS(Cart)= 0.00163084 RMS(Int)= 0.04710387 Iteration 8 RMS(Cart)= 0.00149427 RMS(Int)= 0.04602341 Iteration 9 RMS(Cart)= 0.00137663 RMS(Int)= 0.04502631 Iteration 10 RMS(Cart)= 0.00127427 RMS(Int)= 0.04410191 Iteration 11 RMS(Cart)= 0.00118442 RMS(Int)= 0.04324145 Iteration 12 RMS(Cart)= 0.00110342 RMS(Int)= 0.04243901 Iteration 13 RMS(Cart)= 0.00102973 RMS(Int)= 0.04168976 Iteration 14 RMS(Cart)= 0.00096395 RMS(Int)= 0.04098803 Iteration 15 RMS(Cart)= 0.00090492 RMS(Int)= 0.04032895 Iteration 16 RMS(Cart)= 0.00085171 RMS(Int)= 0.03970837 Iteration 17 RMS(Cart)= 0.00080353 RMS(Int)= 0.03912265 Iteration 18 RMS(Cart)= 0.00075973 RMS(Int)= 0.03856864 Iteration 19 RMS(Cart)= 0.00071978 RMS(Int)= 0.03804358 Iteration 20 RMS(Cart)= 0.00068321 RMS(Int)= 0.03754503 Iteration 21 RMS(Cart)= 0.00064963 RMS(Int)= 0.03707083 Iteration 22 RMS(Cart)= 0.00061871 RMS(Int)= 0.03661906 Iteration 23 RMS(Cart)= 0.00059016 RMS(Int)= 0.03618802 Iteration 24 RMS(Cart)= 0.00056373 RMS(Int)= 0.03577617 Iteration 25 RMS(Cart)= 0.00053921 RMS(Int)= 0.03538213 Iteration 26 RMS(Cart)= 0.00051640 RMS(Int)= 0.03500467 Iteration 27 RMS(Cart)= 0.00049515 RMS(Int)= 0.03464266 Iteration 28 RMS(Cart)= 0.00047531 RMS(Int)= 0.03429508 Iteration 29 RMS(Cart)= 0.00045674 RMS(Int)= 0.03396101 Iteration 30 RMS(Cart)= 0.00043934 RMS(Int)= 0.03363960 Iteration 31 RMS(Cart)= 0.00042301 RMS(Int)= 0.03333007 Iteration 32 RMS(Cart)= 0.00040766 RMS(Int)= 0.03303173 Iteration 33 RMS(Cart)= 0.00039320 RMS(Int)= 0.03274391 Iteration 34 RMS(Cart)= 0.00037957 RMS(Int)= 0.03246603 Iteration 35 RMS(Cart)= 0.00036669 RMS(Int)= 0.03219753 Iteration 36 RMS(Cart)= 0.00035452 RMS(Int)= 0.03193790 Iteration 37 RMS(Cart)= 0.00034300 RMS(Int)= 0.03168667 Iteration 38 RMS(Cart)= 0.00033208 RMS(Int)= 0.03144341 Iteration 39 RMS(Cart)= 0.00032171 RMS(Int)= 0.03120770 Iteration 40 RMS(Cart)= 0.00031187 RMS(Int)= 0.03097918 Iteration 41 RMS(Cart)= 0.00030251 RMS(Int)= 0.03075749 Iteration 42 RMS(Cart)= 0.00029360 RMS(Int)= 0.03054230 Iteration 43 RMS(Cart)= 0.00028511 RMS(Int)= 0.03033331 Iteration 44 RMS(Cart)= 0.00027701 RMS(Int)= 0.03013022 Iteration 45 RMS(Cart)= 0.00026929 RMS(Int)= 0.02993279 Iteration 46 RMS(Cart)= 0.00026190 RMS(Int)= 0.02974074 Iteration 47 RMS(Cart)= 0.00025485 RMS(Int)= 0.02955385 Iteration 48 RMS(Cart)= 0.00024809 RMS(Int)= 0.02937189 Iteration 49 RMS(Cart)= 0.00024162 RMS(Int)= 0.02919467 Iteration 50 RMS(Cart)= 0.00023543 RMS(Int)= 0.02902197 Iteration 51 RMS(Cart)= 0.00022948 RMS(Int)= 0.02885361 Iteration 52 RMS(Cart)= 0.00022378 RMS(Int)= 0.02868943 Iteration 53 RMS(Cart)= 0.00021830 RMS(Int)= 0.02852925 Iteration 54 RMS(Cart)= 0.00021304 RMS(Int)= 0.02837292 Iteration 55 RMS(Cart)= 0.00020797 RMS(Int)= 0.02822030 Iteration 56 RMS(Cart)= 0.00020311 RMS(Int)= 0.02807123 Iteration 57 RMS(Cart)= 0.00019842 RMS(Int)= 0.02792560 Iteration 58 RMS(Cart)= 0.00019390 RMS(Int)= 0.02778327 Iteration 59 RMS(Cart)= 0.00018955 RMS(Int)= 0.02764412 Iteration 60 RMS(Cart)= 0.00018535 RMS(Int)= 0.02750805 Iteration 61 RMS(Cart)= 0.00018130 RMS(Int)= 0.02737494 Iteration 62 RMS(Cart)= 0.00017739 RMS(Int)= 0.02724469 Iteration 63 RMS(Cart)= 0.00017362 RMS(Int)= 0.02711720 Iteration 64 RMS(Cart)= 0.00016997 RMS(Int)= 0.02699239 Iteration 65 RMS(Cart)= 0.00016645 RMS(Int)= 0.02687015 Iteration 66 RMS(Cart)= 0.00016304 RMS(Int)= 0.02675041 Iteration 67 RMS(Cart)= 0.00015974 RMS(Int)= 0.02663309 Iteration 68 RMS(Cart)= 0.00015655 RMS(Int)= 0.02651811 Iteration 69 RMS(Cart)= 0.00015345 RMS(Int)= 0.02640539 Iteration 70 RMS(Cart)= 0.00015046 RMS(Int)= 0.02629487 Iteration 71 RMS(Cart)= 0.00014756 RMS(Int)= 0.02618648 Iteration 72 RMS(Cart)= 0.00014474 RMS(Int)= 0.02608014 Iteration 73 RMS(Cart)= 0.00014201 RMS(Int)= 0.02597581 Iteration 74 RMS(Cart)= 0.00013936 RMS(Int)= 0.02587342 Iteration 75 RMS(Cart)= 0.00013679 RMS(Int)= 0.02577291 Iteration 76 RMS(Cart)= 0.00013430 RMS(Int)= 0.02567423 Iteration 77 RMS(Cart)= 0.00013187 RMS(Int)= 0.02557733 Iteration 78 RMS(Cart)= 0.00012952 RMS(Int)= 0.02548215 Iteration 79 RMS(Cart)= 0.00012723 RMS(Int)= 0.02538866 Iteration 80 RMS(Cart)= 0.00012500 RMS(Int)= 0.02529679 Iteration 81 RMS(Cart)= 0.00012284 RMS(Int)= 0.02520651 Iteration 82 RMS(Cart)= 0.00012074 RMS(Int)= 0.02511778 Iteration 83 RMS(Cart)= 0.00011869 RMS(Int)= 0.02503054 Iteration 84 RMS(Cart)= 0.00011669 RMS(Int)= 0.02494477 Iteration 85 RMS(Cart)= 0.00011475 RMS(Int)= 0.02486043 Iteration 86 RMS(Cart)= 0.00011286 RMS(Int)= 0.02477747 Iteration 87 RMS(Cart)= 0.00011102 RMS(Int)= 0.02469586 Iteration 88 RMS(Cart)= 0.00010922 RMS(Int)= 0.02461557 Iteration 89 RMS(Cart)= 0.00010747 RMS(Int)= 0.02453656 Iteration 90 RMS(Cart)= 0.00010577 RMS(Int)= 0.02445880 Iteration 91 RMS(Cart)= 0.00010410 RMS(Int)= 0.02438226 Iteration 92 RMS(Cart)= 0.00010248 RMS(Int)= 0.02430692 Iteration 93 RMS(Cart)= 0.00010090 RMS(Int)= 0.02423274 Iteration 94 RMS(Cart)= 0.00009935 RMS(Int)= 0.02415969 Iteration 95 RMS(Cart)= 0.00009785 RMS(Int)= 0.02408774 Iteration 96 RMS(Cart)= 0.00009637 RMS(Int)= 0.02401688 Iteration 97 RMS(Cart)= 0.00009494 RMS(Int)= 0.02394707 Iteration 98 RMS(Cart)= 0.00009353 RMS(Int)= 0.02387830 Iteration 99 RMS(Cart)= 0.00009216 RMS(Int)= 0.02381053 Iteration100 RMS(Cart)= 0.00009082 RMS(Int)= 0.02374375 New curvilinear step not converged. ITry= 3 IFail=1 DXMaxC= 2.67D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00821000 RMS(Int)= 0.05214646 Iteration 2 RMS(Cart)= 0.00252061 RMS(Int)= 0.05040853 Iteration 3 RMS(Cart)= 0.00219216 RMS(Int)= 0.04889280 Iteration 4 RMS(Cart)= 0.00194617 RMS(Int)= 0.04754383 Iteration 5 RMS(Cart)= 0.00175141 RMS(Int)= 0.04632715 Iteration 6 RMS(Cart)= 0.00159183 RMS(Int)= 0.04521911 Iteration 7 RMS(Cart)= 0.00145793 RMS(Int)= 0.04420241 Iteration 8 RMS(Cart)= 0.00134192 RMS(Int)= 0.04326585 Iteration 9 RMS(Cart)= 0.00124077 RMS(Int)= 0.04239932 Iteration 10 RMS(Cart)= 0.00115200 RMS(Int)= 0.04159432 Iteration 11 RMS(Cart)= 0.00107353 RMS(Int)= 0.04084373 Iteration 12 RMS(Cart)= 0.00100374 RMS(Int)= 0.04014159 Iteration 13 RMS(Cart)= 0.00094131 RMS(Int)= 0.03948279 Iteration 14 RMS(Cart)= 0.00088519 RMS(Int)= 0.03886300 Iteration 15 RMS(Cart)= 0.00083450 RMS(Int)= 0.03827846 Iteration 16 RMS(Cart)= 0.00078853 RMS(Int)= 0.03772591 Iteration 17 RMS(Cart)= 0.00074667 RMS(Int)= 0.03720250 Iteration 18 RMS(Cart)= 0.00070841 RMS(Int)= 0.03670574 Iteration 19 RMS(Cart)= 0.00067334 RMS(Int)= 0.03623341 Iteration 20 RMS(Cart)= 0.00064109 RMS(Int)= 0.03578358 Iteration 21 RMS(Cart)= 0.00061134 RMS(Int)= 0.03535449 Iteration 22 RMS(Cart)= 0.00058383 RMS(Int)= 0.03494459 Iteration 23 RMS(Cart)= 0.00055834 RMS(Int)= 0.03455250 Iteration 24 RMS(Cart)= 0.00053465 RMS(Int)= 0.03417694 Iteration 25 RMS(Cart)= 0.00051258 RMS(Int)= 0.03381680 Iteration 26 RMS(Cart)= 0.00049200 RMS(Int)= 0.03347104 Iteration 27 RMS(Cart)= 0.00047275 RMS(Int)= 0.03313874 Iteration 28 RMS(Cart)= 0.00045473 RMS(Int)= 0.03281903 Iteration 29 RMS(Cart)= 0.00043782 RMS(Int)= 0.03251116 Iteration 30 RMS(Cart)= 0.00042193 RMS(Int)= 0.03221441 Iteration 31 RMS(Cart)= 0.00040697 RMS(Int)= 0.03192812 Iteration 32 RMS(Cart)= 0.00039287 RMS(Int)= 0.03165170 Iteration 33 RMS(Cart)= 0.00037956 RMS(Int)= 0.03138461 Iteration 34 RMS(Cart)= 0.00036698 RMS(Int)= 0.03112632 Iteration 35 RMS(Cart)= 0.00035508 RMS(Int)= 0.03087637 Iteration 36 RMS(Cart)= 0.00034380 RMS(Int)= 0.03063432 Iteration 37 RMS(Cart)= 0.00033310 RMS(Int)= 0.03039978 Iteration 38 RMS(Cart)= 0.00032294 RMS(Int)= 0.03017236 Iteration 39 RMS(Cart)= 0.00031328 RMS(Int)= 0.02995171 Iteration 40 RMS(Cart)= 0.00030408 RMS(Int)= 0.02973752 Iteration 41 RMS(Cart)= 0.00029532 RMS(Int)= 0.02952946 Iteration 42 RMS(Cart)= 0.00028697 RMS(Int)= 0.02932727 Iteration 43 RMS(Cart)= 0.00027900 RMS(Int)= 0.02913067 Iteration 44 RMS(Cart)= 0.00027139 RMS(Int)= 0.02893941 Iteration 45 RMS(Cart)= 0.00026411 RMS(Int)= 0.02875326 Iteration 46 RMS(Cart)= 0.00025714 RMS(Int)= 0.02857200 Iteration 47 RMS(Cart)= 0.00025048 RMS(Int)= 0.02839543 Iteration 48 RMS(Cart)= 0.00024409 RMS(Int)= 0.02822334 Iteration 49 RMS(Cart)= 0.00023796 RMS(Int)= 0.02805555 Iteration 50 RMS(Cart)= 0.00023208 RMS(Int)= 0.02789190 Iteration 51 RMS(Cart)= 0.00022643 RMS(Int)= 0.02773221 Iteration 52 RMS(Cart)= 0.00022101 RMS(Int)= 0.02757634 Iteration 53 RMS(Cart)= 0.00021579 RMS(Int)= 0.02742413 Iteration 54 RMS(Cart)= 0.00021077 RMS(Int)= 0.02727545 Iteration 55 RMS(Cart)= 0.00020594 RMS(Int)= 0.02713017 Iteration 56 RMS(Cart)= 0.00020129 RMS(Int)= 0.02698816 Iteration 57 RMS(Cart)= 0.00019680 RMS(Int)= 0.02684930 Iteration 58 RMS(Cart)= 0.00019248 RMS(Int)= 0.02671349 Iteration 59 RMS(Cart)= 0.00018830 RMS(Int)= 0.02658061 Iteration 60 RMS(Cart)= 0.00018428 RMS(Int)= 0.02645056 Iteration 61 RMS(Cart)= 0.00018039 RMS(Int)= 0.02632325 Iteration 62 RMS(Cart)= 0.00017663 RMS(Int)= 0.02619858 Iteration 63 RMS(Cart)= 0.00017300 RMS(Int)= 0.02607647 Iteration 64 RMS(Cart)= 0.00016948 RMS(Int)= 0.02595683 Iteration 65 RMS(Cart)= 0.00016608 RMS(Int)= 0.02583958 Iteration 66 RMS(Cart)= 0.00016279 RMS(Int)= 0.02572466 Iteration 67 RMS(Cart)= 0.00015961 RMS(Int)= 0.02561197 Iteration 68 RMS(Cart)= 0.00015652 RMS(Int)= 0.02550146 Iteration 69 RMS(Cart)= 0.00015353 RMS(Int)= 0.02539305 Iteration 70 RMS(Cart)= 0.00015063 RMS(Int)= 0.02528669 Iteration 71 RMS(Cart)= 0.00014781 RMS(Int)= 0.02518230 Iteration 72 RMS(Cart)= 0.00014508 RMS(Int)= 0.02507984 Iteration 73 RMS(Cart)= 0.00014243 RMS(Int)= 0.02497925 Iteration 74 RMS(Cart)= 0.00013986 RMS(Int)= 0.02488047 Iteration 75 RMS(Cart)= 0.00013736 RMS(Int)= 0.02478345 Iteration 76 RMS(Cart)= 0.00013494 RMS(Int)= 0.02468813 Iteration 77 RMS(Cart)= 0.00013258 RMS(Int)= 0.02459448 Iteration 78 RMS(Cart)= 0.00013028 RMS(Int)= 0.02450245 Iteration 79 RMS(Cart)= 0.00012805 RMS(Int)= 0.02441199 Iteration 80 RMS(Cart)= 0.00012588 RMS(Int)= 0.02432306 Iteration 81 RMS(Cart)= 0.00012377 RMS(Int)= 0.02423561 Iteration 82 RMS(Cart)= 0.00012171 RMS(Int)= 0.02414962 Iteration 83 RMS(Cart)= 0.00011971 RMS(Int)= 0.02406504 Iteration 84 RMS(Cart)= 0.00011776 RMS(Int)= 0.02398183 Iteration 85 RMS(Cart)= 0.00011586 RMS(Int)= 0.02389996 Iteration 86 RMS(Cart)= 0.00011401 RMS(Int)= 0.02381939 Iteration 87 RMS(Cart)= 0.00011221 RMS(Int)= 0.02374010 Iteration 88 RMS(Cart)= 0.00011045 RMS(Int)= 0.02366205 Iteration 89 RMS(Cart)= 0.00010873 RMS(Int)= 0.02358521 Iteration 90 RMS(Cart)= 0.00010706 RMS(Int)= 0.02350955 Iteration 91 RMS(Cart)= 0.00010543 RMS(Int)= 0.02343503 Iteration 92 RMS(Cart)= 0.00010383 RMS(Int)= 0.02336165 Iteration 93 RMS(Cart)= 0.00010228 RMS(Int)= 0.02328936 Iteration 94 RMS(Cart)= 0.00010076 RMS(Int)= 0.02321814 Iteration 95 RMS(Cart)= 0.00009927 RMS(Int)= 0.02314797 Iteration 96 RMS(Cart)= 0.00009782 RMS(Int)= 0.02307882 Iteration 97 RMS(Cart)= 0.00009641 RMS(Int)= 0.02301067 Iteration 98 RMS(Cart)= 0.00009502 RMS(Int)= 0.02294350 Iteration 99 RMS(Cart)= 0.00009367 RMS(Int)= 0.02287728 Iteration100 RMS(Cart)= 0.00009235 RMS(Int)= 0.02281199 New curvilinear step not converged. ITry= 4 IFail=1 DXMaxC= 2.36D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.01912698 RMS(Int)= 0.04072128 Iteration 2 RMS(Cart)= 0.00114360 RMS(Int)= 0.03995551 Iteration 3 RMS(Cart)= 0.00106113 RMS(Int)= 0.03924460 Iteration 4 RMS(Cart)= 0.00098872 RMS(Int)= 0.03858189 Iteration 5 RMS(Cart)= 0.00092465 RMS(Int)= 0.03796184 Iteration 6 RMS(Cart)= 0.00086758 RMS(Int)= 0.03737983 Iteration 7 RMS(Cart)= 0.00081642 RMS(Int)= 0.03683192 Iteration 8 RMS(Cart)= 0.00077033 RMS(Int)= 0.03631476 Iteration 9 RMS(Cart)= 0.00072860 RMS(Int)= 0.03582545 Iteration 10 RMS(Cart)= 0.00069065 RMS(Int)= 0.03536148 Iteration 11 RMS(Cart)= 0.00065600 RMS(Int)= 0.03492066 Iteration 12 RMS(Cart)= 0.00062424 RMS(Int)= 0.03450106 Iteration 13 RMS(Cart)= 0.00059505 RMS(Int)= 0.03410096 Iteration 14 RMS(Cart)= 0.00056813 RMS(Int)= 0.03371888 Iteration 15 RMS(Cart)= 0.00054323 RMS(Int)= 0.03335345 Iteration 16 RMS(Cart)= 0.00052014 RMS(Int)= 0.03300347 Iteration 17 RMS(Cart)= 0.00049868 RMS(Int)= 0.03266786 Iteration 18 RMS(Cart)= 0.00047868 RMS(Int)= 0.03234563 Iteration 19 RMS(Cart)= 0.00046001 RMS(Int)= 0.03203591 Iteration 20 RMS(Cart)= 0.00044255 RMS(Int)= 0.03173790 Iteration 21 RMS(Cart)= 0.00042618 RMS(Int)= 0.03145085 Iteration 22 RMS(Cart)= 0.00041080 RMS(Int)= 0.03117411 Iteration 23 RMS(Cart)= 0.00039634 RMS(Int)= 0.03090707 Iteration 24 RMS(Cart)= 0.00038272 RMS(Int)= 0.03064916 Iteration 25 RMS(Cart)= 0.00036987 RMS(Int)= 0.03039987 Iteration 26 RMS(Cart)= 0.00035773 RMS(Int)= 0.03015873 Iteration 27 RMS(Cart)= 0.00034624 RMS(Int)= 0.02992530 Iteration 28 RMS(Cart)= 0.00033536 RMS(Int)= 0.02969917 Iteration 29 RMS(Cart)= 0.00032504 RMS(Int)= 0.02947997 Iteration 30 RMS(Cart)= 0.00031524 RMS(Int)= 0.02926736 Iteration 31 RMS(Cart)= 0.00030592 RMS(Int)= 0.02906100 Iteration 32 RMS(Cart)= 0.00029706 RMS(Int)= 0.02886060 Iteration 33 RMS(Cart)= 0.00028861 RMS(Int)= 0.02866587 Iteration 34 RMS(Cart)= 0.00028056 RMS(Int)= 0.02847656 Iteration 35 RMS(Cart)= 0.00027287 RMS(Int)= 0.02829241 Iteration 36 RMS(Cart)= 0.00026553 RMS(Int)= 0.02811320 Iteration 37 RMS(Cart)= 0.00025850 RMS(Int)= 0.02793871 Iteration 38 RMS(Cart)= 0.00025179 RMS(Int)= 0.02776874 Iteration 39 RMS(Cart)= 0.00024535 RMS(Int)= 0.02760310 Iteration 40 RMS(Cart)= 0.00023918 RMS(Int)= 0.02744160 Iteration 41 RMS(Cart)= 0.00023327 RMS(Int)= 0.02728409 Iteration 42 RMS(Cart)= 0.00022759 RMS(Int)= 0.02713039 Iteration 43 RMS(Cart)= 0.00022214 RMS(Int)= 0.02698036 Iteration 44 RMS(Cart)= 0.00021690 RMS(Int)= 0.02683386 Iteration 45 RMS(Cart)= 0.00021186 RMS(Int)= 0.02669076 Iteration 46 RMS(Cart)= 0.00020701 RMS(Int)= 0.02655092 Iteration 47 RMS(Cart)= 0.00020234 RMS(Int)= 0.02641422 Iteration 48 RMS(Cart)= 0.00019784 RMS(Int)= 0.02628056 Iteration 49 RMS(Cart)= 0.00019350 RMS(Int)= 0.02614981 Iteration 50 RMS(Cart)= 0.00018931 RMS(Int)= 0.02602189 Iteration 51 RMS(Cart)= 0.00018528 RMS(Int)= 0.02589668 Iteration 52 RMS(Cart)= 0.00018138 RMS(Int)= 0.02577410 Iteration 53 RMS(Cart)= 0.00017761 RMS(Int)= 0.02565406 Iteration 54 RMS(Cart)= 0.00017397 RMS(Int)= 0.02553648 Iteration 55 RMS(Cart)= 0.00017045 RMS(Int)= 0.02542126 Iteration 56 RMS(Cart)= 0.00016704 RMS(Int)= 0.02530834 Iteration 57 RMS(Cart)= 0.00016375 RMS(Int)= 0.02519764 Iteration 58 RMS(Cart)= 0.00016055 RMS(Int)= 0.02508910 Iteration 59 RMS(Cart)= 0.00015746 RMS(Int)= 0.02498263 Iteration 60 RMS(Cart)= 0.00015447 RMS(Int)= 0.02487819 Iteration 61 RMS(Cart)= 0.00015156 RMS(Int)= 0.02477571 Iteration 62 RMS(Cart)= 0.00014874 RMS(Int)= 0.02467512 Iteration 63 RMS(Cart)= 0.00014601 RMS(Int)= 0.02457638 Iteration 64 RMS(Cart)= 0.00014336 RMS(Int)= 0.02447943 Iteration 65 RMS(Cart)= 0.00014078 RMS(Int)= 0.02438422 Iteration 66 RMS(Cart)= 0.00013828 RMS(Int)= 0.02429069 Iteration 67 RMS(Cart)= 0.00013585 RMS(Int)= 0.02419880 Iteration 68 RMS(Cart)= 0.00013349 RMS(Int)= 0.02410851 Iteration 69 RMS(Cart)= 0.00013119 RMS(Int)= 0.02401976 Iteration 70 RMS(Cart)= 0.00012896 RMS(Int)= 0.02393252 Iteration 71 RMS(Cart)= 0.00012679 RMS(Int)= 0.02384675 Iteration 72 RMS(Cart)= 0.00012467 RMS(Int)= 0.02376240 Iteration 73 RMS(Cart)= 0.00012262 RMS(Int)= 0.02367945 Iteration 74 RMS(Cart)= 0.00012061 RMS(Int)= 0.02359784 Iteration 75 RMS(Cart)= 0.00011866 RMS(Int)= 0.02351756 Iteration 76 RMS(Cart)= 0.00011676 RMS(Int)= 0.02343856 Iteration 77 RMS(Cart)= 0.00011490 RMS(Int)= 0.02336080 Iteration 78 RMS(Cart)= 0.00011310 RMS(Int)= 0.02328427 Iteration 79 RMS(Cart)= 0.00011134 RMS(Int)= 0.02320893 Iteration 80 RMS(Cart)= 0.00010962 RMS(Int)= 0.02313475 Iteration 81 RMS(Cart)= 0.00010794 RMS(Int)= 0.02306170 Iteration 82 RMS(Cart)= 0.00010631 RMS(Int)= 0.02298975 Iteration 83 RMS(Cart)= 0.00010471 RMS(Int)= 0.02291888 Iteration 84 RMS(Cart)= 0.00010315 RMS(Int)= 0.02284907 Iteration 85 RMS(Cart)= 0.00010163 RMS(Int)= 0.02278028 Iteration 86 RMS(Cart)= 0.00010015 RMS(Int)= 0.02271249 Iteration 87 RMS(Cart)= 0.00009869 RMS(Int)= 0.02264569 Iteration 88 RMS(Cart)= 0.00009727 RMS(Int)= 0.02257984 Iteration 89 RMS(Cart)= 0.00009589 RMS(Int)= 0.02251493 Iteration 90 RMS(Cart)= 0.00009453 RMS(Int)= 0.02245094 Iteration 91 RMS(Cart)= 0.00009321 RMS(Int)= 0.02238784 Iteration 92 RMS(Cart)= 0.00009191 RMS(Int)= 0.02232562 Iteration 93 RMS(Cart)= 0.00009065 RMS(Int)= 0.02226425 Iteration 94 RMS(Cart)= 0.00008941 RMS(Int)= 0.02220372 Iteration 95 RMS(Cart)= 0.00008819 RMS(Int)= 0.02214401 Iteration 96 RMS(Cart)= 0.00008700 RMS(Int)= 0.02208510 Iteration 97 RMS(Cart)= 0.00008584 RMS(Int)= 0.02202698 Iteration 98 RMS(Cart)= 0.00008470 RMS(Int)= 0.02196963 Iteration 99 RMS(Cart)= 0.00008359 RMS(Int)= 0.02191303 Iteration100 RMS(Cart)= 0.00008250 RMS(Int)= 0.02185717 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.05D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.06510638 RMS(Int)= 0.01051374 Iteration 2 RMS(Cart)= 0.00379205 RMS(Int)= 0.00691573 Iteration 3 RMS(Cart)= 0.00380275 RMS(Int)= 0.00357266 Iteration 4 RMS(Cart)= 0.00345085 RMS(Int)= 0.00174378 Iteration 5 RMS(Cart)= 0.00065318 RMS(Int)= 0.00161028 Iteration 6 RMS(Cart)= 0.00005708 RMS(Int)= 0.00160938 Iteration 7 RMS(Cart)= 0.00000026 RMS(Int)= 0.00160938 ITry= 6 IFail=0 DXMaxC= 3.26D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58540 -0.01124 -0.10743 0.02659 -0.09381 2.49159 R2 2.07795 -0.00116 -0.01562 0.00368 -0.01377 2.06418 R3 2.85512 -0.00884 -0.00316 -0.01736 -0.01202 2.84311 R4 2.76722 -0.00671 -0.02674 -0.00200 -0.02733 2.73989 R5 2.06743 -0.00042 -0.01959 0.00698 -0.01610 2.05133 R6 2.93592 -0.01170 0.08590 -0.05400 0.05960 2.99552 R7 3.71899 -0.04245 -0.03975 -0.19067 -0.13574 3.58325 R8 2.03892 -0.00079 0.00653 -0.00349 0.00479 2.04371 R9 2.85463 -0.01034 -0.00299 -0.02486 -0.01527 2.83936 R10 2.90313 -0.03669 0.07737 -0.09716 0.02785 2.93097 R11 2.07512 -0.00105 0.02052 -0.00959 0.01572 2.09084 R12 2.79979 -0.03988 0.03771 -0.09057 -0.00726 2.79252 R13 3.02487 -0.01539 0.06279 -0.06018 0.03288 3.05775 R14 2.06188 0.00261 0.01540 0.00000 0.01540 2.07728 R15 2.98173 -0.06482 0.02746 -0.17736 -0.06103 2.92070 R16 3.30665 -0.04439 -0.01384 -0.16444 -0.09488 3.21177 R17 2.08293 0.00487 0.02354 0.00208 0.02458 2.10750 R18 2.96139 -0.00535 0.01975 -0.01869 0.01018 2.97156 R19 2.05016 0.00769 0.01088 0.01266 0.01721 2.06737 R20 2.04616 0.00585 0.00933 0.00925 0.01396 2.06012 R21 2.95640 -0.01188 -0.05575 -0.01148 -0.06284 2.89357 R22 2.03126 0.00515 0.00357 0.00981 0.00848 2.03974 R23 2.03374 0.00418 0.00453 0.00743 0.00825 2.04199 R24 2.17088 -0.00815 0.05752 -0.03685 0.03909 2.20997 R25 2.09986 0.00433 0.03008 -0.00123 0.02946 2.12932 A1 1.91299 0.00939 0.00014 0.05969 0.02849 1.94148 A2 1.97250 -0.00123 0.01100 -0.00717 0.00636 1.97885 A3 1.96643 0.00860 0.02076 0.03775 0.03764 2.00407 A4 2.10737 -0.00517 0.00554 -0.02110 -0.00503 2.10234 A5 1.95567 0.01775 0.01664 0.06815 0.05055 2.00623 A6 2.15133 -0.00990 -0.01618 -0.02800 -0.03114 2.12019 A7 2.08758 0.00727 0.01849 0.00971 0.01977 2.10735 A8 1.56405 0.01151 0.00771 0.05332 0.03416 1.59821 A9 2.08359 -0.00457 -0.01041 -0.00930 -0.01490 2.06870 A10 1.50857 0.00894 0.03647 0.03281 0.05142 1.55999 A11 2.07129 -0.00613 -0.01291 -0.01952 -0.02102 2.05027 A12 1.90510 -0.00754 -0.02223 -0.02091 -0.03259 1.87251 A13 2.03494 -0.00837 -0.03233 -0.01896 -0.03922 1.99572 A14 1.57676 0.02454 0.09407 0.06171 0.12493 1.70169 A15 1.94728 -0.00574 -0.00568 -0.01228 -0.01254 1.93473 A16 1.89264 -0.01521 -0.05069 -0.03012 -0.06460 1.82803 A17 2.02404 0.00839 0.01608 0.01435 0.02048 2.04452 A18 1.93510 -0.00117 -0.00737 -0.00679 -0.01256 1.92254 A19 1.99683 -0.01392 -0.02840 -0.03644 -0.04806 1.94878 A20 1.88372 0.00259 -0.02228 0.02061 -0.01075 1.87297 A21 2.00603 0.00174 0.00913 -0.00511 0.00495 2.01098 A22 1.68996 0.02128 0.07764 0.05678 0.10796 1.79793 A23 1.92548 -0.00347 -0.01651 -0.01555 -0.02654 1.89894 A24 1.93555 -0.00512 -0.00863 -0.00909 -0.01342 1.92214 A25 1.89845 0.02628 0.08392 0.03840 0.10238 2.00083 A26 1.78610 0.01859 0.08525 0.03129 0.10358 1.88968 A27 1.98383 0.00493 0.01580 0.00443 0.01766 2.00149 A28 1.90259 -0.00024 0.00805 0.00522 0.01111 1.91370 A29 1.84834 -0.00463 -0.02891 -0.01175 -0.03455 1.81378 A30 1.87824 -0.00330 -0.01730 -0.00646 -0.01998 1.85826 A31 1.91193 -0.00611 0.01172 -0.02877 -0.00249 1.90944 A32 1.93984 0.00987 0.01116 0.03937 0.03045 1.97030 A33 1.91263 -0.00241 0.00086 -0.00799 -0.00293 1.90970 A34 1.91540 0.00051 0.00193 0.00164 0.00337 1.91877 A35 1.79751 0.00824 0.01631 0.03093 0.03123 1.82873 A36 1.91667 0.00045 0.00224 -0.00353 0.00000 1.91667 A37 1.92034 -0.00095 -0.01702 0.00310 -0.01470 1.90564 A38 1.99721 -0.00547 -0.00321 -0.02228 -0.01541 1.98180 A39 1.98949 -0.00866 -0.01902 -0.01595 -0.02740 1.96209 A40 1.86804 -0.00273 -0.00591 -0.01700 -0.01374 1.85430 A41 1.88132 -0.00309 -0.00077 -0.02136 -0.01112 1.87020 A42 1.90617 0.00790 0.00879 0.03012 0.02369 1.92986 A43 1.92347 0.00641 0.01524 0.01794 0.02341 1.94688 A44 1.89244 0.00012 0.00216 0.00571 0.00413 1.89657 A45 1.81562 -0.01675 -0.09427 -0.00526 -0.09956 1.71606 A46 1.26351 0.03526 0.11895 0.08283 0.15909 1.42260 A47 2.22297 -0.01684 -0.02497 -0.07270 -0.05635 2.16662 A48 2.92497 0.06206 0.07121 0.25998 0.20502 3.13000 A49 1.20386 0.03365 0.08230 0.11616 0.14372 1.34758 A50 1.80371 0.00222 -0.04062 0.03118 -0.01748 1.78623 D1 2.50246 0.00622 0.01422 0.03177 0.03035 2.53281 D2 -1.01699 0.01136 0.02548 0.07674 0.06486 -0.95213 D3 0.29339 -0.01169 -0.02083 -0.06015 -0.05053 0.24286 D4 3.05712 -0.00655 -0.00957 -0.01519 -0.01602 3.04110 D5 -0.97909 0.00481 -0.00567 0.02400 0.00795 -0.97114 D6 -3.07401 0.00596 0.00052 0.02565 0.01385 -3.06016 D7 1.12069 -0.00299 -0.00087 -0.01699 -0.00831 1.11239 D8 3.12373 -0.01387 -0.02997 -0.08154 -0.07026 3.05347 D9 1.02881 -0.01272 -0.02378 -0.07989 -0.06436 0.96445 D10 -1.05968 -0.02167 -0.02517 -0.12253 -0.08651 -1.14619 D11 0.35610 0.01542 0.03495 0.08540 0.07723 0.43333 D12 -1.13926 -0.00108 -0.00958 0.01770 -0.00194 -1.14120 D13 -3.09203 0.00178 0.01419 0.01196 0.01899 -3.07304 D14 -2.36420 0.00348 0.01380 0.01404 0.02195 -2.34225 D15 2.42363 -0.01301 -0.03074 -0.05367 -0.05722 2.36641 D16 0.47085 -0.01015 -0.00696 -0.05941 -0.03629 0.43456 D17 -0.31943 -0.01216 -0.01862 -0.06909 -0.05256 -0.37199 D18 1.61613 -0.01788 -0.02936 -0.07383 -0.06911 1.54702 D19 -2.70052 -0.00956 0.00003 -0.05674 -0.02920 -2.72971 D20 1.20817 0.00559 0.00807 0.01032 0.01611 1.22428 D21 -3.13946 -0.00013 -0.00267 0.00558 -0.00044 -3.13990 D22 -1.17292 0.00819 0.02672 0.02267 0.03947 -1.13345 D23 3.12655 0.00113 0.00163 0.00210 0.00411 3.13066 D24 -1.22107 -0.00459 -0.00910 -0.00264 -0.01244 -1.23351 D25 0.74546 0.00372 0.02029 0.01445 0.02747 0.77294 D26 0.90524 0.00383 0.00219 0.01058 0.00868 0.91392 D27 -1.20432 0.00119 0.00756 -0.00550 0.00511 -1.19921 D28 3.04630 0.00400 0.00847 0.00725 0.01261 3.05891 D29 -1.18395 -0.00221 -0.01309 0.00629 -0.00940 -1.19334 D30 2.98968 -0.00484 -0.00772 -0.00979 -0.01297 2.97671 D31 0.95712 -0.00204 -0.00681 0.00297 -0.00547 0.95165 D32 3.01942 0.00200 -0.01057 0.01775 -0.00080 3.01862 D33 0.90986 -0.00063 -0.00521 0.00167 -0.00437 0.90549 D34 -1.12270 0.00217 -0.00429 0.01442 0.00313 -1.11957 D35 1.55372 0.02559 0.07954 0.08483 0.12207 1.67579 D36 -0.30510 0.00525 0.01210 0.02243 0.02294 -0.28216 D37 -2.47503 0.00869 0.03468 0.02180 0.04533 -2.42970 D38 -0.19191 0.00841 0.00880 0.03614 0.02645 -0.16546 D39 -2.05074 -0.01193 -0.05864 -0.02627 -0.07268 -2.12341 D40 2.06252 -0.00849 -0.03607 -0.02689 -0.05029 2.01224 D41 -2.38164 0.01636 0.05046 0.05959 0.08064 -2.30101 D42 2.04272 -0.00399 -0.01698 -0.00282 -0.01849 2.02423 D43 -0.12721 -0.00055 0.00559 -0.00344 0.00390 -0.12331 D44 -2.04251 -0.00957 -0.01237 -0.04491 -0.03007 -2.07258 D45 0.02198 -0.01199 -0.01631 -0.04724 -0.04060 -0.01862 D46 2.26299 -0.01341 -0.04232 -0.05622 -0.06851 2.19448 D47 0.25292 0.00163 0.02045 -0.00317 0.01957 0.27248 D48 2.22958 0.01168 0.03010 0.03956 0.04759 2.27717 D49 -2.04113 0.01486 0.05159 0.05117 0.07472 -1.96641 D50 0.95477 -0.00009 -0.00272 0.00593 -0.00044 0.95432 D51 3.06341 0.00042 0.00558 0.01078 0.01054 3.07395 D52 -1.10875 0.00682 0.01570 0.03776 0.03382 -1.07492 D53 -1.11236 0.00516 0.00095 0.01488 0.00796 -1.10440 D54 0.99628 0.00566 0.00924 0.01973 0.01895 1.01523 D55 3.10731 0.01206 0.01937 0.04671 0.04223 -3.13364 D56 -3.11674 0.00046 -0.01394 0.00796 -0.01073 -3.12747 D57 -1.00810 0.00097 -0.00565 0.01282 0.00026 -1.00784 D58 1.10293 0.00737 0.00448 0.03980 0.02354 1.12647 D59 0.12034 0.01120 0.01983 0.04467 0.04058 0.16092 D60 -2.80559 -0.05204 -0.06438 -0.21623 -0.16373 -2.96933 D61 -1.17240 -0.01836 -0.01457 -0.09472 -0.06552 -1.23792 D62 -0.21978 -0.00885 -0.02002 -0.02991 -0.03371 -0.25349 D63 1.03023 0.00479 0.02105 0.02024 0.03123 1.06146 D64 1.96259 -0.02077 -0.00875 -0.10215 -0.06485 1.89774 D65 0.92392 0.00214 -0.00027 0.02037 0.00950 0.93342 D66 3.02993 0.00151 0.00422 0.01203 0.00976 3.03969 D67 -1.11939 0.00004 0.01047 0.00433 0.01148 -1.10791 D68 3.06994 0.00179 0.00823 0.00217 0.00870 3.07864 D69 -1.10723 0.00115 0.01271 -0.00618 0.00896 -1.09828 D70 1.02663 -0.00032 0.01896 -0.01388 0.01068 1.03731 D71 -1.13995 -0.00008 0.00102 0.00017 0.00116 -1.13880 D72 0.96606 -0.00071 0.00551 -0.00817 0.00142 0.96748 D73 3.09992 -0.00219 0.01176 -0.01587 0.00314 3.10306 D74 0.12460 -0.00208 0.00005 -0.01044 -0.00582 0.11878 D75 2.21277 -0.00563 -0.01375 -0.02115 -0.02475 2.18801 D76 -1.99324 0.00324 0.00275 0.01516 0.01074 -1.98250 D77 -1.91324 -0.00321 -0.00230 -0.01882 -0.01210 -1.92534 D78 0.17493 -0.00676 -0.01610 -0.02954 -0.03103 0.14390 D79 2.25210 0.00211 0.00040 0.00677 0.00447 2.25657 D80 2.20244 0.00104 0.01120 0.00010 0.01036 2.21280 D81 -1.99258 -0.00250 -0.00260 -0.01062 -0.00857 -2.00115 D82 0.08459 0.00637 0.01390 0.02569 0.02692 0.11151 Item Value Threshold Converged? Maximum Force 0.064823 0.000450 NO RMS Force 0.014253 0.000300 NO Maximum Displacement 0.325901 0.001800 NO RMS Displacement 0.076304 0.001200 NO Predicted change in Energy=-7.271680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.926021 -0.757063 -0.493427 2 6 0 -1.923391 -0.141440 0.101687 3 6 0 -2.108651 1.175117 0.680070 4 6 0 -3.544239 1.661763 1.143756 5 6 0 -4.685398 0.924946 0.501546 6 1 0 -1.109378 -0.788230 0.413772 7 1 0 -2.578642 -1.348472 -1.343555 8 8 0 -3.485787 1.112620 2.593114 9 8 0 -5.174872 -0.175434 1.357873 10 6 0 -4.091938 0.147256 -0.787338 11 1 0 -4.932806 -0.450618 -1.210721 12 6 0 -3.511304 1.193811 -1.807284 13 1 0 -3.052575 0.665910 -2.648553 14 1 0 -4.309252 1.842637 -2.168910 15 6 0 -2.424070 1.937919 -1.027009 16 6 0 -4.567144 0.060184 2.927515 17 1 0 -4.155492 0.234184 4.008216 18 1 0 -5.662757 0.295036 3.046373 19 1 0 -5.539547 1.550475 0.205765 20 1 0 -3.600366 2.766687 1.156728 21 1 0 -1.483265 1.896943 -1.554525 22 1 0 -2.687345 2.974014 -0.869408 23 1 0 -1.250307 1.678699 1.103467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318491 0.000000 3 C 2.403853 1.449886 0.000000 4 C 2.985512 2.639052 1.585163 0.000000 5 C 2.629550 2.987599 2.595010 1.502523 0.000000 6 H 2.030806 1.085519 2.219052 3.530423 3.966181 7 H 1.092316 1.993741 3.268708 4.022512 3.607111 8 O 3.651820 3.197023 2.357996 1.551004 2.418459 9 O 2.970343 3.485870 3.418350 2.465787 1.477740 10 C 1.504507 2.361421 2.672679 2.514523 1.618091 11 H 2.153046 3.297664 3.767487 3.454538 2.210260 12 C 2.423775 2.819315 2.855646 2.988093 2.604128 13 H 2.585621 3.080696 3.497143 3.951589 3.557574 14 H 3.388069 3.845062 3.661272 3.404660 2.848680 15 C 2.792775 2.418340 1.896174 2.458304 2.911391 16 C 3.881240 3.874969 3.512587 2.606374 2.578200 17 H 4.770635 4.514902 4.018889 3.258335 3.613126 18 H 4.596392 4.779596 4.359541 3.158483 2.797885 19 H 3.555858 3.993745 3.483806 2.207593 1.099247 20 H 3.948995 3.518886 2.232826 1.106424 2.235747 21 H 3.201753 2.663035 2.430135 3.403475 3.927577 22 H 3.757561 3.351523 2.443726 2.551293 3.173391 23 H 3.360212 2.183921 1.081487 2.294348 3.567954 6 7 8 9 10 6 H 0.000000 7 H 2.358136 0.000000 8 O 3.743004 4.730460 0.000000 9 O 4.218422 3.926085 2.457216 0.000000 10 C 3.348651 2.199238 3.567465 2.424625 0.000000 11 H 4.167920 2.523069 4.359672 2.594609 1.115242 12 C 3.825026 2.747381 4.401221 3.828904 1.572483 13 H 3.907476 2.446501 5.278474 4.611231 2.193946 14 H 4.881690 3.722821 4.887524 4.154528 2.197790 15 C 3.352037 3.305217 3.861820 4.209612 2.458801 16 C 4.358308 4.917366 1.545567 1.699596 3.746136 17 H 4.821221 5.799372 1.795179 2.869014 4.796763 18 H 5.370038 5.611092 2.369195 1.819452 4.145678 19 H 5.013901 4.423940 3.179479 2.106918 2.247409 20 H 4.403911 4.922384 2.193689 3.342993 3.298856 21 H 3.350244 3.431775 4.672062 5.138557 3.233444 22 H 4.276799 4.349772 4.011403 4.589945 3.157559 23 H 2.565400 4.112925 2.745334 4.347958 3.741033 11 12 13 14 15 11 H 0.000000 12 C 2.254041 0.000000 13 H 2.617110 1.094004 0.000000 14 H 2.562413 1.090169 1.787171 0.000000 15 C 3.468806 1.531210 2.154630 2.206111 0.000000 16 C 4.185645 4.981789 5.809763 5.405292 4.874106 17 H 5.320759 5.929241 6.761315 6.384955 5.590530 18 H 4.383113 5.384657 6.275569 5.605909 5.457160 19 H 2.525657 2.879817 3.887752 2.690365 3.372839 20 H 4.210850 3.356670 4.381038 3.523670 2.615192 21 H 4.186715 2.161302 2.274879 2.892511 1.079383 22 H 4.109342 2.174314 2.937021 2.366284 1.080576 23 H 4.842546 3.717485 4.283872 4.482462 2.446189 16 17 18 19 20 16 C 0.000000 17 H 1.169465 0.000000 18 H 1.126788 1.789048 0.000000 19 H 3.251839 4.255216 3.108112 0.000000 20 H 3.375722 3.853923 3.732729 2.478694 0.000000 21 H 5.742183 6.391373 6.418919 4.435323 3.548163 22 H 5.142049 5.783886 5.600298 3.364152 2.231998 23 H 4.116812 4.354801 5.015886 4.384049 2.590237 21 22 23 21 H 0.000000 22 H 1.754787 0.000000 23 H 2.677092 2.763178 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957281 -0.549168 1.465775 2 6 0 0.898580 0.766448 1.401527 3 6 0 0.448671 1.423715 0.190019 4 6 0 -0.503176 0.674711 -0.832586 5 6 0 -0.472274 -0.823573 -0.724112 6 1 0 0.875571 1.271212 2.362273 7 1 0 1.801917 -0.878275 2.075229 8 8 0 -1.853873 1.088896 -0.192521 9 8 0 -1.572819 -1.331991 0.120890 10 6 0 0.849121 -1.217929 0.122420 11 1 0 0.820533 -2.324798 0.255797 12 6 0 2.128985 -0.727616 -0.648451 13 1 0 3.018367 -0.936513 -0.046615 14 1 0 2.203651 -1.239241 -1.608208 15 6 0 1.951847 0.788015 -0.775290 16 6 0 -2.718568 -0.090580 0.307393 17 1 0 -3.508851 0.763760 0.422298 18 1 0 -3.247726 -0.818604 -0.370562 19 1 0 -0.482862 -1.362855 -1.681926 20 1 0 -0.412378 1.109399 -1.845985 21 1 0 2.809689 1.305126 -0.373083 22 1 0 1.819136 1.087278 -1.805083 23 1 0 0.473685 2.504125 0.148749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9978043 1.0623237 0.9610019 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 380.1244950972 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.000568 -0.012706 0.016866 Ang= -2.42 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) = 0.134953641148 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0036 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 -0.016291537 0.021489797 -0.057919810 2 6 0.023798679 -0.021669258 0.072318721 3 6 -0.044967577 0.061619349 -0.084585651 4 6 0.042743330 -0.038412271 0.064606535 5 6 0.011013984 -0.057681000 -0.016458762 6 1 0.017348510 0.009292181 -0.003041850 7 1 -0.017555642 -0.029352849 0.008003480 8 8 -0.065825744 -0.019014344 -0.032827648 9 8 0.051540307 0.012495816 0.032894768 10 6 -0.028580882 -0.000093830 0.003862217 11 1 0.001071031 0.004457385 -0.000419970 12 6 0.002280129 -0.006866328 0.033199498 13 1 -0.002428411 -0.001084160 -0.006602407 14 1 -0.000908338 0.003368256 -0.002193668 15 6 0.010958158 -0.003301511 0.027294696 16 6 -0.002232885 0.115165221 -0.054873433 17 1 0.007234942 -0.056709556 -0.021756915 18 1 0.010527113 0.013864100 0.011418370 19 1 -0.002711791 -0.003048387 0.004348394 20 1 -0.002351323 -0.006885751 0.007625678 21 1 0.007525831 -0.001670820 0.003721810 22 1 0.001148918 0.003314520 0.005959838 23 1 -0.003336802 0.000723440 0.005426107 ------------------------------------------------------------------- Cartesian Forces: Max 0.115165221 RMS 0.031743742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065802304 RMS 0.014412017 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.38D-02 DEPred=-7.27D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 8.4853D-01 1.8397D+00 Trust test= 1.01D+00 RLast= 6.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00383 0.00663 0.00786 0.00959 Eigenvalues --- 0.01071 0.01987 0.02110 0.02969 0.03199 Eigenvalues --- 0.03463 0.04020 0.04216 0.04601 0.04813 Eigenvalues --- 0.04930 0.04946 0.05363 0.05571 0.06292 Eigenvalues --- 0.06838 0.06943 0.07412 0.07762 0.07987 Eigenvalues --- 0.08206 0.09053 0.09261 0.09590 0.09807 Eigenvalues --- 0.10331 0.10594 0.11384 0.12910 0.13694 Eigenvalues --- 0.14443 0.15045 0.16432 0.18216 0.20139 Eigenvalues --- 0.20266 0.25523 0.27047 0.27986 0.28892 Eigenvalues --- 0.29737 0.31438 0.31458 0.31475 0.35261 Eigenvalues --- 0.36964 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37391 Eigenvalues --- 0.38541 0.39297 0.58256 RFO step: Lambda=-1.12495107D-01 EMin= 2.32985114D-03 Quartic linear search produced a step of 1.14360. Iteration 1 RMS(Cart)= 0.00871498 RMS(Int)= 0.26317781 Iteration 2 RMS(Cart)= 0.07394831 RMS(Int)= 0.25571752 Iteration 3 RMS(Cart)= 0.01490094 RMS(Int)= 0.24572642 Iteration 4 RMS(Cart)= 0.00714565 RMS(Int)= 0.23407589 Iteration 5 RMS(Cart)= 0.00591868 RMS(Int)= 0.22194621 Iteration 6 RMS(Cart)= 0.00445720 RMS(Int)= 0.20948055 Iteration 7 RMS(Cart)= 0.00418010 RMS(Int)= 0.19754772 Iteration 8 RMS(Cart)= 0.00435215 RMS(Int)= 0.18612571 Iteration 9 RMS(Cart)= 0.00515020 RMS(Int)= 0.17486300 Iteration 10 RMS(Cart)= 0.00560145 RMS(Int)= 0.16365920 Iteration 11 RMS(Cart)= 0.00532121 RMS(Int)= 0.15320166 Iteration 12 RMS(Cart)= 0.00367073 RMS(Int)= 0.14632827 Iteration 13 RMS(Cart)= 0.00128234 RMS(Int)= 0.14428385 Iteration 14 RMS(Cart)= 0.00082580 RMS(Int)= 0.14299834 Iteration 15 RMS(Cart)= 0.00072326 RMS(Int)= 0.14186713 Iteration 16 RMS(Cart)= 0.00068248 RMS(Int)= 0.14078854 Iteration 17 RMS(Cart)= 0.00066285 RMS(Int)= 0.13972696 Iteration 18 RMS(Cart)= 0.00065308 RMS(Int)= 0.13866417 Iteration 19 RMS(Cart)= 0.00064891 RMS(Int)= 0.13758758 Iteration 20 RMS(Cart)= 0.00064841 RMS(Int)= 0.13648542 Iteration 21 RMS(Cart)= 0.00065070 RMS(Int)= 0.13534326 Iteration 22 RMS(Cart)= 0.00065543 RMS(Int)= 0.13413825 Iteration 23 RMS(Cart)= 0.00066273 RMS(Int)= 0.13282421 Iteration 24 RMS(Cart)= 0.00067337 RMS(Int)= 0.13126933 Iteration 25 RMS(Cart)= 0.00069027 RMS(Int)= 0.12861986 Iteration 26 RMS(Cart)= 0.00073345 RMS(Int)= 0.14069428 New curvilinear step failed, DQL= 3.15D+00 SP=-7.35D-01. ITry= 1 IFail=1 DXMaxC= 4.14D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00860108 RMS(Int)= 0.26189932 Iteration 2 RMS(Cart)= 0.07262063 RMS(Int)= 0.25512881 Iteration 3 RMS(Cart)= 0.01303344 RMS(Int)= 0.24509439 Iteration 4 RMS(Cart)= 0.00675385 RMS(Int)= 0.23335055 Iteration 5 RMS(Cart)= 0.00559393 RMS(Int)= 0.22103592 Iteration 6 RMS(Cart)= 0.00424989 RMS(Int)= 0.20799417 Iteration 7 RMS(Cart)= 0.00405853 RMS(Int)= 0.19565749 Iteration 8 RMS(Cart)= 0.00414149 RMS(Int)= 0.18381072 Iteration 9 RMS(Cart)= 0.00493483 RMS(Int)= 0.17216770 Iteration 10 RMS(Cart)= 0.00529643 RMS(Int)= 0.16077684 Iteration 11 RMS(Cart)= 0.00476146 RMS(Int)= 0.15084413 Iteration 12 RMS(Cart)= 0.00270973 RMS(Int)= 0.14576846 Iteration 13 RMS(Cart)= 0.00098861 RMS(Int)= 0.14414515 Iteration 14 RMS(Cart)= 0.00075460 RMS(Int)= 0.14291636 Iteration 15 RMS(Cart)= 0.00068510 RMS(Int)= 0.14179365 Iteration 16 RMS(Cart)= 0.00065480 RMS(Int)= 0.14070907 Iteration 17 RMS(Cart)= 0.00063976 RMS(Int)= 0.13963499 Iteration 18 RMS(Cart)= 0.00063241 RMS(Int)= 0.13855562 Iteration 19 RMS(Cart)= 0.00062965 RMS(Int)= 0.13745878 Iteration 20 RMS(Cart)= 0.00063008 RMS(Int)= 0.13633180 Iteration 21 RMS(Cart)= 0.00063305 RMS(Int)= 0.13515741 Iteration 22 RMS(Cart)= 0.00063839 RMS(Int)= 0.13390548 Iteration 23 RMS(Cart)= 0.00064643 RMS(Int)= 0.13250695 Iteration 24 RMS(Cart)= 0.00065848 RMS(Int)= 0.13071215 Iteration 25 RMS(Cart)= 0.00068004 RMS(Int)= 0.12173387 Iteration 26 RMS(Cart)= 0.00086925 RMS(Int)= 0.14684192 Iteration 27 RMS(Cart)= 0.00101332 RMS(Int)= 0.11886691 Iteration 28 RMS(Cart)= 0.00094083 RMS(Int)= 0.14959981 Iteration 29 RMS(Cart)= 0.00095734 RMS(Int)= 0.11670861 Iteration 30 RMS(Cart)= 0.00099321 RMS(Int)= 0.15184423 Iteration 31 RMS(Cart)= 0.00091348 RMS(Int)= 0.11323066 Iteration 32 RMS(Cart)= 0.00107602 RMS(Int)= 0.15563321 Iteration 33 RMS(Cart)= 0.00084211 RMS(Int)= 0.14263076 New curvilinear step failed, DQL= 3.14D+00 SP=-7.61D-01. ITry= 2 IFail=1 DXMaxC= 4.01D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00849938 RMS(Int)= 0.26069090 Iteration 2 RMS(Cart)= 0.07153710 RMS(Int)= 0.25454286 Iteration 3 RMS(Cart)= 0.01127018 RMS(Int)= 0.24445051 Iteration 4 RMS(Cart)= 0.00636068 RMS(Int)= 0.23261749 Iteration 5 RMS(Cart)= 0.00481629 RMS(Int)= 0.21980597 Iteration 6 RMS(Cart)= 0.00395120 RMS(Int)= 0.20641947 Iteration 7 RMS(Cart)= 0.00386359 RMS(Int)= 0.19368050 Iteration 8 RMS(Cart)= 0.00396996 RMS(Int)= 0.18139795 Iteration 9 RMS(Cart)= 0.00462546 RMS(Int)= 0.16939771 Iteration 10 RMS(Cart)= 0.00488179 RMS(Int)= 0.15797106 Iteration 11 RMS(Cart)= 0.00402959 RMS(Int)= 0.14907986 Iteration 12 RMS(Cart)= 0.00176548 RMS(Int)= 0.14579401 Iteration 13 RMS(Cart)= 0.00083925 RMS(Int)= 0.14434636 Iteration 14 RMS(Cart)= 0.00069746 RMS(Int)= 0.14314643 Iteration 15 RMS(Cart)= 0.00064772 RMS(Int)= 0.14202445 Iteration 16 RMS(Cart)= 0.00062476 RMS(Int)= 0.14093077 Iteration 17 RMS(Cart)= 0.00061326 RMS(Int)= 0.13984262 Iteration 18 RMS(Cart)= 0.00060791 RMS(Int)= 0.13874563 Iteration 19 RMS(Cart)= 0.00060641 RMS(Int)= 0.13762746 Iteration 20 RMS(Cart)= 0.00060770 RMS(Int)= 0.13647390 Iteration 21 RMS(Cart)= 0.00061135 RMS(Int)= 0.13526357 Iteration 22 RMS(Cart)= 0.00061736 RMS(Int)= 0.13395513 Iteration 23 RMS(Cart)= 0.00062633 RMS(Int)= 0.13243844 Iteration 24 RMS(Cart)= 0.00064046 RMS(Int)= 0.13013732 Iteration 25 RMS(Cart)= 0.00067216 RMS(Int)= 0.13451299 New curvilinear step failed, DQL= 3.14D+00 SP=-7.18D-01. ITry= 3 IFail=1 DXMaxC= 3.81D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00841873 RMS(Int)= 0.25955164 Iteration 2 RMS(Cart)= 0.07068968 RMS(Int)= 0.25395448 Iteration 3 RMS(Cart)= 0.00965898 RMS(Int)= 0.24378899 Iteration 4 RMS(Cart)= 0.00596618 RMS(Int)= 0.23187075 Iteration 5 RMS(Cart)= 0.00414357 RMS(Int)= 0.21851242 Iteration 6 RMS(Cart)= 0.00366008 RMS(Int)= 0.20480632 Iteration 7 RMS(Cart)= 0.00365169 RMS(Int)= 0.19168928 Iteration 8 RMS(Cart)= 0.00377303 RMS(Int)= 0.17900519 Iteration 9 RMS(Cart)= 0.00427432 RMS(Int)= 0.16671529 Iteration 10 RMS(Cart)= 0.00438730 RMS(Int)= 0.15550525 Iteration 11 RMS(Cart)= 0.00316323 RMS(Int)= 0.14824454 Iteration 12 RMS(Cart)= 0.00112335 RMS(Int)= 0.14612042 Iteration 13 RMS(Cart)= 0.00073197 RMS(Int)= 0.14477973 Iteration 14 RMS(Cart)= 0.00064402 RMS(Int)= 0.14359972 Iteration 15 RMS(Cart)= 0.00060904 RMS(Int)= 0.14247605 Iteration 16 RMS(Cart)= 0.00059225 RMS(Int)= 0.14137195 Iteration 17 RMS(Cart)= 0.00058398 RMS(Int)= 0.14026841 Iteration 18 RMS(Cart)= 0.00058055 RMS(Int)= 0.13915193 Iteration 19 RMS(Cart)= 0.00058033 RMS(Int)= 0.13800944 Iteration 20 RMS(Cart)= 0.00058258 RMS(Int)= 0.13682402 Iteration 21 RMS(Cart)= 0.00058705 RMS(Int)= 0.13556730 Iteration 22 RMS(Cart)= 0.00059397 RMS(Int)= 0.13417669 Iteration 23 RMS(Cart)= 0.00060439 RMS(Int)= 0.13244241 Iteration 24 RMS(Cart)= 0.00062255 RMS(Int)= 0.12745805 Iteration 25 RMS(Cart)= 0.00070998 RMS(Int)= 0.13739759 Iteration 26 RMS(Cart)= 0.00113957 RMS(Int)= 0.12692590 Iteration 27 RMS(Cart)= 0.00073279 RMS(Int)= 0.13397280 New curvilinear step failed, DQL= 3.14D+00 SP=-7.25D-01. ITry= 4 IFail=1 DXMaxC= 3.66D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00836619 RMS(Int)= 0.25848075 Iteration 2 RMS(Cart)= 0.06998349 RMS(Int)= 0.25361579 Iteration 3 RMS(Cart)= 0.00821315 RMS(Int)= 0.24345567 Iteration 4 RMS(Cart)= 0.00540726 RMS(Int)= 0.23137024 Iteration 5 RMS(Cart)= 0.00364630 RMS(Int)= 0.21747510 Iteration 6 RMS(Cart)= 0.00337426 RMS(Int)= 0.20345769 Iteration 7 RMS(Cart)= 0.00341386 RMS(Int)= 0.18997981 Iteration 8 RMS(Cart)= 0.00354300 RMS(Int)= 0.17693339 Iteration 9 RMS(Cart)= 0.00386873 RMS(Int)= 0.16443632 Iteration 10 RMS(Cart)= 0.00381263 RMS(Int)= 0.15376710 Iteration 11 RMS(Cart)= 0.00225208 RMS(Int)= 0.14847334 Iteration 12 RMS(Cart)= 0.00082974 RMS(Int)= 0.14681247 Iteration 13 RMS(Cart)= 0.00064626 RMS(Int)= 0.14553763 Iteration 14 RMS(Cart)= 0.00059118 RMS(Int)= 0.14436963 Iteration 15 RMS(Cart)= 0.00056729 RMS(Int)= 0.14324135 Iteration 16 RMS(Cart)= 0.00055571 RMS(Int)= 0.14212490 Iteration 17 RMS(Cart)= 0.00055038 RMS(Int)= 0.14100387 Iteration 18 RMS(Cart)= 0.00054884 RMS(Int)= 0.13986493 Iteration 19 RMS(Cart)= 0.00054997 RMS(Int)= 0.13869332 Iteration 20 RMS(Cart)= 0.00055330 RMS(Int)= 0.13746728 Iteration 21 RMS(Cart)= 0.00055881 RMS(Int)= 0.13614520 Iteration 22 RMS(Cart)= 0.00056703 RMS(Int)= 0.13461688 Iteration 23 RMS(Cart)= 0.00057995 RMS(Int)= 0.13231412 Iteration 24 RMS(Cart)= 0.00060886 RMS(Int)= 0.12894932 New curvilinear step failed, DQL= 3.14D+00 SP=-7.05D-01. ITry= 5 IFail=1 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00834417 RMS(Int)= 0.25747162 Iteration 2 RMS(Cart)= 0.06954959 RMS(Int)= 0.25332422 Iteration 3 RMS(Cart)= 0.00695439 RMS(Int)= 0.24318236 Iteration 4 RMS(Cart)= 0.00432729 RMS(Int)= 0.23055381 Iteration 5 RMS(Cart)= 0.00321341 RMS(Int)= 0.21626001 Iteration 6 RMS(Cart)= 0.00304538 RMS(Int)= 0.20194760 Iteration 7 RMS(Cart)= 0.00312463 RMS(Int)= 0.18813884 Iteration 8 RMS(Cart)= 0.00326680 RMS(Int)= 0.17479826 Iteration 9 RMS(Cart)= 0.00342007 RMS(Int)= 0.16224667 Iteration 10 RMS(Cart)= 0.00312017 RMS(Int)= 0.15271676 Iteration 11 RMS(Cart)= 0.00136032 RMS(Int)= 0.14947293 Iteration 12 RMS(Cart)= 0.00067761 RMS(Int)= 0.14799640 Iteration 13 RMS(Cart)= 0.00057515 RMS(Int)= 0.14675468 Iteration 14 RMS(Cart)= 0.00053909 RMS(Int)= 0.14558937 Iteration 15 RMS(Cart)= 0.00052286 RMS(Int)= 0.14445260 Iteration 16 RMS(Cart)= 0.00051527 RMS(Int)= 0.14332163 Iteration 17 RMS(Cart)= 0.00051239 RMS(Int)= 0.14218134 Iteration 18 RMS(Cart)= 0.00051254 RMS(Int)= 0.14101767 Iteration 19 RMS(Cart)= 0.00051495 RMS(Int)= 0.13981288 Iteration 20 RMS(Cart)= 0.00051939 RMS(Int)= 0.13853729 Iteration 21 RMS(Cart)= 0.00052606 RMS(Int)= 0.13712509 Iteration 22 RMS(Cart)= 0.00053598 RMS(Int)= 0.13535073 Iteration 23 RMS(Cart)= 0.00055330 RMS(Int)= 0.12952957 Iteration 24 RMS(Cart)= 0.00064996 RMS(Int)= 0.13231054 Iteration 25 RMS(Cart)= 0.00118307 RMS(Int)= 0.12904045 Iteration 26 RMS(Cart)= 0.00067445 RMS(Int)= 0.09011437 New curvilinear step failed, DQL= 3.15D+00 SP=-5.74D-01. ITry= 6 IFail=1 DXMaxC= 3.33D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00834312 RMS(Int)= 0.25652820 Iteration 2 RMS(Cart)= 0.06929251 RMS(Int)= 0.25303335 Iteration 3 RMS(Cart)= 0.00604046 RMS(Int)= 0.24291560 Iteration 4 RMS(Cart)= 0.00334829 RMS(Int)= 0.22962743 Iteration 5 RMS(Cart)= 0.00279522 RMS(Int)= 0.21488503 Iteration 6 RMS(Cart)= 0.00270770 RMS(Int)= 0.20031187 Iteration 7 RMS(Cart)= 0.00281806 RMS(Int)= 0.18622637 Iteration 8 RMS(Cart)= 0.00295994 RMS(Int)= 0.17271655 Iteration 9 RMS(Cart)= 0.00295403 RMS(Int)= 0.16045007 Iteration 10 RMS(Cart)= 0.00228174 RMS(Int)= 0.15292728 Iteration 11 RMS(Cart)= 0.00077534 RMS(Int)= 0.15097188 Iteration 12 RMS(Cart)= 0.00055594 RMS(Int)= 0.14961938 Iteration 13 RMS(Cart)= 0.00050265 RMS(Int)= 0.14840482 Iteration 14 RMS(Cart)= 0.00048161 RMS(Int)= 0.14724061 Iteration 15 RMS(Cart)= 0.00047226 RMS(Int)= 0.14609354 Iteration 16 RMS(Cart)= 0.00046860 RMS(Int)= 0.14494502 Iteration 17 RMS(Cart)= 0.00046829 RMS(Int)= 0.14378033 Iteration 18 RMS(Cart)= 0.00047033 RMS(Int)= 0.14258321 Iteration 19 RMS(Cart)= 0.00047430 RMS(Int)= 0.14132925 Iteration 20 RMS(Cart)= 0.00048024 RMS(Int)= 0.13997006 Iteration 21 RMS(Cart)= 0.00048874 RMS(Int)= 0.13836816 Iteration 22 RMS(Cart)= 0.00050212 RMS(Int)= 0.13563614 Iteration 23 RMS(Cart)= 0.00053646 RMS(Int)= 0.12393187 New curvilinear step failed, DQL= 3.15D+00 SP=-6.97D-01. ITry= 7 IFail=1 DXMaxC= 3.16D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00836000 RMS(Int)= 0.25565451 Iteration 2 RMS(Cart)= 0.06898656 RMS(Int)= 0.25271518 Iteration 3 RMS(Cart)= 0.00480058 RMS(Int)= 0.24206459 Iteration 4 RMS(Cart)= 0.00268760 RMS(Int)= 0.22839133 Iteration 5 RMS(Cart)= 0.00236182 RMS(Int)= 0.21329432 Iteration 6 RMS(Cart)= 0.00233003 RMS(Int)= 0.19848793 Iteration 7 RMS(Cart)= 0.00247375 RMS(Int)= 0.18420055 Iteration 8 RMS(Cart)= 0.00259963 RMS(Int)= 0.17076289 Iteration 9 RMS(Cart)= 0.00242306 RMS(Int)= 0.15968650 Iteration 10 RMS(Cart)= 0.00134609 RMS(Int)= 0.15494357 Iteration 11 RMS(Cart)= 0.00053343 RMS(Int)= 0.15339180 Iteration 12 RMS(Cart)= 0.00045101 RMS(Int)= 0.15210859 Iteration 13 RMS(Cart)= 0.00042503 RMS(Int)= 0.15090855 Iteration 14 RMS(Cart)= 0.00041472 RMS(Int)= 0.14973962 Iteration 15 RMS(Cart)= 0.00041108 RMS(Int)= 0.14857746 Iteration 16 RMS(Cart)= 0.00041103 RMS(Int)= 0.14740550 Iteration 17 RMS(Cart)= 0.00041332 RMS(Int)= 0.14620753 Iteration 18 RMS(Cart)= 0.00041743 RMS(Int)= 0.14496146 Iteration 19 RMS(Cart)= 0.00042328 RMS(Int)= 0.14362661 Iteration 20 RMS(Cart)= 0.00043130 RMS(Int)= 0.14209879 Iteration 21 RMS(Cart)= 0.00044305 RMS(Int)= 0.13987648 Iteration 22 RMS(Cart)= 0.00046707 RMS(Int)= 0.11639665 New curvilinear step failed, DQL= 3.15D+00 SP=-6.77D-01. ITry= 8 IFail=1 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00837867 RMS(Int)= 0.25485692 Iteration 2 RMS(Cart)= 0.06904507 RMS(Int)= 0.25241002 Iteration 3 RMS(Cart)= 0.00365032 RMS(Int)= 0.24081467 Iteration 4 RMS(Cart)= 0.00209263 RMS(Int)= 0.22677677 Iteration 5 RMS(Cart)= 0.00190905 RMS(Int)= 0.21137992 Iteration 6 RMS(Cart)= 0.00193706 RMS(Int)= 0.19639387 Iteration 7 RMS(Cart)= 0.00210668 RMS(Int)= 0.18207126 Iteration 8 RMS(Cart)= 0.00216149 RMS(Int)= 0.16931164 Iteration 9 RMS(Cart)= 0.00165863 RMS(Int)= 0.16121344 Iteration 10 RMS(Cart)= 0.00060095 RMS(Int)= 0.15898654 Iteration 11 RMS(Cart)= 0.00040801 RMS(Int)= 0.15754820 Iteration 12 RMS(Cart)= 0.00036469 RMS(Int)= 0.15627788 Iteration 13 RMS(Cart)= 0.00034813 RMS(Int)= 0.15507003 Iteration 14 RMS(Cart)= 0.00034104 RMS(Int)= 0.15388634 Iteration 15 RMS(Cart)= 0.00033854 RMS(Int)= 0.15270597 Iteration 16 RMS(Cart)= 0.00034076 RMS(Int)= 0.15151202 Iteration 17 RMS(Cart)= 0.00034490 RMS(Int)= 0.15028560 Iteration 18 RMS(Cart)= 0.00035055 RMS(Int)= 0.14899786 Iteration 19 RMS(Cart)= 0.00035786 RMS(Int)= 0.14758824 Iteration 20 RMS(Cart)= 0.00036755 RMS(Int)= 0.14586317 Iteration 21 RMS(Cart)= 0.00038255 RMS(Int)= 0.14171786 Iteration 22 RMS(Cart)= 0.00043671 RMS(Int)= 0.11611056 New curvilinear step failed, DQL= 3.15D+00 SP=-6.81D-01. ITry= 9 IFail=1 DXMaxC= 3.03D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00843115 RMS(Int)= 0.25412724 Iteration 2 RMS(Cart)= 0.06953585 RMS(Int)= 0.25204175 Iteration 3 RMS(Cart)= 0.00306577 RMS(Int)= 0.24000791 Iteration 4 RMS(Cart)= 0.00155691 RMS(Int)= 0.22582783 Iteration 5 RMS(Cart)= 0.00143327 RMS(Int)= 0.21027216 Iteration 6 RMS(Cart)= 0.00151733 RMS(Int)= 0.19515907 Iteration 7 RMS(Cart)= 0.00169173 RMS(Int)= 0.18112488 Iteration 8 RMS(Cart)= 0.00157705 RMS(Int)= 0.17039814 Iteration 9 RMS(Cart)= 0.00074587 RMS(Int)= 0.16667416 Iteration 10 RMS(Cart)= 0.00036307 RMS(Int)= 0.16507883 Iteration 11 RMS(Cart)= 0.00030966 RMS(Int)= 0.16374640 Iteration 12 RMS(Cart)= 0.00029160 RMS(Int)= 0.16250205 Iteration 13 RMS(Cart)= 0.00028409 RMS(Int)= 0.16129338 Iteration 14 RMS(Cart)= 0.00028125 RMS(Int)= 0.16009519 Iteration 15 RMS(Cart)= 0.00028105 RMS(Int)= 0.15888992 Iteration 16 RMS(Cart)= 0.00028263 RMS(Int)= 0.15766002 Iteration 17 RMS(Cart)= 0.00028570 RMS(Int)= 0.15638073 Iteration 18 RMS(Cart)= 0.00029023 RMS(Int)= 0.15500454 Iteration 19 RMS(Cart)= 0.00029669 RMS(Int)= 0.15340010 Iteration 20 RMS(Cart)= 0.00030675 RMS(Int)= 0.15077441 Iteration 21 RMS(Cart)= 0.00033138 RMS(Int)= 0.10512878 New curvilinear step failed, DQL= 3.15D+00 SP=-6.59D-01. ITry=10 IFail=1 DXMaxC= 3.09D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02041654 RMS(Int)= 0.26290019 XScale= 0.35454762 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00408331 RMS(Int)= 0.26599153 XScale= 0.35475148 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00081666 RMS(Int)= 0.08814207 XScale=125.02347213 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00081666 RMS(Int)= 0.08743207 XScale= 62.49760332 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00081666 RMS(Int)= 0.08673193 XScale= 40.25544534 RedQX1 iteration 3 Try 4 RMS(Cart)= 0.00081666 RMS(Int)= 0.26607270 XScale= 0.35487040 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00079706 RMS(Int)= 0.26607036 XScale= 0.35487967 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00015941 RMS(Int)= 0.08671595 XScale= 20.72573069 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00015942 RMS(Int)= 0.26545997 XScale= 0.35593863 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00015916 RMS(Int)= 0.26545796 XScale= 0.35594175 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.09275579 XScale= 2.76878541 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.26286349 XScale= 0.35992959 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.26286192 XScale= 0.35993202 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000637 RMS(Int)= 0.22423532 XScale= 0.43234906 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.09804506 XScale= 1.98455832 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.11247346 XScale= 1.26011921 RedQX1 iteration 10 Try 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.15135238 XScale= 0.72339771 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.15135104 XScale= 0.72340737 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.11774867 XScale= 1.13167499 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.12423895 XScale= 1.01193103 RedQX1 iteration 12 Try 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.13206366 XScale= 0.90280109 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.13206361 XScale= 0.90280162 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.12569467 XScale= 0.98920406 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.12452574 XScale= 1.00735175 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49159 0.04746 -0.10728 0.17024 0.00164 2.49323 R2 2.06418 0.00408 -0.01575 0.01173 -0.00009 2.06409 R3 2.84311 -0.00422 -0.01374 0.00579 -0.00021 2.84290 R4 2.73989 0.00973 -0.03126 0.04766 0.00044 2.74033 R5 2.05133 0.00660 -0.01841 0.01813 0.00000 2.05134 R6 2.99552 -0.03058 0.06816 -0.05780 0.00029 2.99581 R7 3.58325 -0.04061 -0.15523 -0.15331 -0.00800 3.57525 R8 2.04371 -0.00019 0.00548 0.00207 0.00020 2.04391 R9 2.83936 0.00053 -0.01746 0.01790 0.00000 2.83935 R10 2.93097 -0.05596 0.03184 -0.08707 -0.00144 2.92953 R11 2.09084 -0.00667 0.01798 -0.01384 0.00011 2.09095 R12 2.79252 -0.04612 -0.00831 -0.05777 -0.00169 2.79083 R13 3.05775 -0.02876 0.03760 -0.05742 -0.00052 3.05723 R14 2.07728 -0.00080 0.01761 -0.00309 0.00038 2.07765 R15 2.92070 -0.06580 -0.06979 -0.11031 -0.00465 2.91605 R16 3.21177 -0.05192 -0.10850 -0.16121 -0.00695 3.20482 R17 2.10750 -0.00304 0.02811 -0.01271 0.00040 2.10790 R18 2.97156 -0.00780 0.01164 -0.01331 -0.00004 2.97152 R19 2.06737 0.00458 0.01968 0.00309 0.00059 2.06796 R20 2.06012 0.00340 0.01596 0.00238 0.00048 2.06060 R21 2.89357 0.01239 -0.07186 0.06272 -0.00026 2.89331 R22 2.03974 0.00480 0.00970 0.00667 0.00043 2.04016 R23 2.04199 0.00377 0.00944 0.00539 0.00039 2.04238 R24 2.20997 -0.02600 0.04470 -0.05432 -0.00015 2.20982 R25 2.12932 -0.00614 0.03369 -0.02021 0.00039 2.12971 A1 1.94148 0.01297 0.03258 0.06184 0.00241 1.94389 A2 1.97885 -0.00691 0.00727 -0.01658 -0.00026 1.97859 A3 2.00407 0.00582 0.04304 0.02270 0.00165 2.00572 A4 2.10234 -0.01026 -0.00575 -0.02832 -0.00088 2.10147 A5 2.00623 0.01827 0.05781 0.05159 0.00283 2.00905 A6 2.12019 -0.00562 -0.03561 -0.00595 -0.00111 2.11909 A7 2.10735 0.00276 0.02261 -0.01167 0.00021 2.10756 A8 1.59821 0.01322 0.03907 0.05155 0.00234 1.60055 A9 2.06870 -0.00423 -0.01703 -0.00503 -0.00057 2.06813 A10 1.55999 0.00069 0.05881 0.01408 0.00187 1.56186 A11 2.05027 -0.00248 -0.02404 -0.00695 -0.00079 2.04948 A12 1.87251 -0.00244 -0.03727 -0.00140 -0.00100 1.87151 A13 1.99572 -0.00040 -0.04485 0.00141 -0.00109 1.99463 A14 1.70169 0.00925 0.14287 0.01776 0.00416 1.70585 A15 1.93473 -0.00526 -0.01435 -0.00467 -0.00050 1.93423 A16 1.82803 -0.00504 -0.07388 -0.00249 -0.00196 1.82607 A17 2.04452 0.00299 0.02342 -0.00301 0.00049 2.04502 A18 1.92254 -0.00039 -0.01437 -0.00553 -0.00055 1.92199 A19 1.94878 -0.00925 -0.05496 -0.01412 -0.00183 1.94695 A20 1.87297 0.01036 -0.01230 0.03481 0.00060 1.87357 A21 2.01098 -0.00290 0.00566 -0.01700 -0.00032 2.01066 A22 1.79793 0.00876 0.12346 0.01728 0.00368 1.80161 A23 1.89894 -0.00095 -0.03035 -0.01056 -0.00110 1.89784 A24 1.92214 -0.00462 -0.01534 -0.00590 -0.00055 1.92158 A25 2.00083 0.00568 0.11708 -0.03028 0.00227 2.00311 A26 1.88968 -0.00049 0.11845 -0.01873 0.00266 1.89234 A27 2.00149 0.00200 0.02020 -0.00975 0.00027 2.00176 A28 1.91370 -0.00363 0.01271 0.00027 0.00035 1.91405 A29 1.81378 0.00364 -0.03952 0.01137 -0.00073 1.81306 A30 1.85826 0.00235 -0.02285 0.00979 -0.00033 1.85793 A31 1.90944 -0.01288 -0.00284 -0.03497 -0.00098 1.90846 A32 1.97030 0.00881 0.03483 0.02367 0.00151 1.97181 A33 1.90970 -0.00360 -0.00335 -0.00882 -0.00032 1.90939 A34 1.91877 0.00076 0.00385 -0.00035 0.00011 1.91887 A35 1.82873 0.00675 0.03571 0.02127 0.00147 1.83020 A36 1.91667 -0.00064 0.00000 -0.00941 -0.00025 1.91642 A37 1.90564 0.00408 -0.01681 0.01431 -0.00006 1.90559 A38 1.98180 -0.00709 -0.01762 -0.01575 -0.00088 1.98092 A39 1.96209 -0.00197 -0.03133 0.00672 -0.00064 1.96144 A40 1.85430 -0.00239 -0.01572 -0.00839 -0.00061 1.85369 A41 1.87020 -0.00401 -0.01272 -0.01556 -0.00073 1.86947 A42 1.92986 0.00655 0.02709 0.01627 0.00112 1.93098 A43 1.94688 0.00135 0.02677 -0.00125 0.00065 1.94753 A44 1.89657 0.00004 0.00473 0.00091 0.00013 1.89670 A45 1.71606 0.00824 -0.11386 0.06340 -0.00141 1.71465 A46 1.42260 0.00685 0.18194 -0.00983 0.00433 1.42693 A47 2.16662 -0.00974 -0.06444 -0.02963 -0.00237 2.16425 A48 3.13000 0.05966 0.23447 0.21287 0.01159 3.14158 A49 1.34758 0.02281 0.16436 0.07983 0.00645 1.35403 A50 1.78623 0.01710 -0.01999 0.06277 0.00133 1.78757 D1 2.53281 0.00380 0.03471 0.02230 0.00148 2.53430 D2 -0.95213 0.01023 0.07418 0.07454 0.00388 -0.94824 D3 0.24286 -0.01008 -0.05779 -0.05144 -0.00282 0.24003 D4 3.04110 -0.00365 -0.01832 0.00080 -0.00042 3.04068 D5 -0.97114 0.00664 0.00909 0.01891 0.00075 -0.97039 D6 -3.06016 0.00492 0.01584 0.01264 0.00074 -3.05942 D7 1.11239 -0.00565 -0.00950 -0.02173 -0.00079 1.11159 D8 3.05347 -0.01101 -0.08035 -0.07615 -0.00405 3.04942 D9 0.96445 -0.01273 -0.07360 -0.08241 -0.00406 0.96039 D10 -1.14619 -0.02331 -0.09894 -0.11678 -0.00559 -1.15178 D11 0.43333 0.01303 0.08832 0.08127 0.00439 0.43773 D12 -1.14120 0.00428 -0.00222 0.03457 0.00081 -1.14038 D13 -3.07304 0.00029 0.02172 0.00689 0.00072 -3.07232 D14 -2.34225 0.00156 0.02510 0.01467 0.00106 -2.34119 D15 2.36641 -0.00719 -0.06544 -0.03203 -0.00252 2.36389 D16 0.43456 -0.01118 -0.04150 -0.05971 -0.00261 0.43196 D17 -0.37199 -0.01375 -0.06011 -0.07271 -0.00343 -0.37542 D18 1.54702 -0.01473 -0.07903 -0.06573 -0.00379 1.54322 D19 -2.72971 -0.01240 -0.03339 -0.06487 -0.00256 -2.73228 D20 1.22428 0.00206 0.01842 -0.00442 0.00041 1.22469 D21 -3.13990 0.00109 -0.00050 0.00257 0.00005 -3.13985 D22 -1.13345 0.00341 0.04514 0.00342 0.00128 -1.13217 D23 3.13066 -0.00077 0.00470 0.00050 0.00016 3.13082 D24 -1.23351 -0.00174 -0.01423 0.00749 -0.00021 -1.23372 D25 0.77294 0.00058 0.03142 0.00834 0.00103 0.77396 D26 0.91392 0.00535 0.00993 0.00952 0.00053 0.91444 D27 -1.19921 0.00001 0.00585 -0.00896 -0.00007 -1.19928 D28 3.05891 0.00303 0.01442 0.00146 0.00043 3.05934 D29 -1.19334 0.00252 -0.01075 0.02064 0.00025 -1.19309 D30 2.97671 -0.00282 -0.01483 0.00216 -0.00034 2.97637 D31 0.95165 0.00020 -0.00626 0.01258 0.00015 0.95180 D32 3.01862 0.00529 -0.00091 0.02332 0.00059 3.01921 D33 0.90549 -0.00005 -0.00500 0.00484 -0.00001 0.90548 D34 -1.11957 0.00297 0.00358 0.01526 0.00049 -1.11908 D35 1.67579 0.01548 0.13960 0.05002 0.00490 1.68069 D36 -0.28216 0.00394 0.02623 0.01721 0.00112 -0.28105 D37 -2.42970 0.00397 0.05184 0.00978 0.00159 -2.42811 D38 -0.16546 0.00757 0.03025 0.03008 0.00154 -0.16392 D39 -2.12341 -0.00397 -0.08311 -0.00273 -0.00224 -2.12566 D40 2.01224 -0.00394 -0.05751 -0.01016 -0.00177 2.01047 D41 -2.30101 0.01007 0.09222 0.04107 0.00345 -2.29756 D42 2.02423 -0.00146 -0.02115 0.00826 -0.00034 2.02389 D43 -0.12331 -0.00143 0.00446 0.00083 0.00014 -0.12317 D44 -2.07258 -0.01311 -0.03439 -0.04786 -0.00207 -2.07466 D45 -0.01862 -0.01160 -0.04643 -0.04056 -0.00229 -0.02091 D46 2.19448 -0.01148 -0.07835 -0.04922 -0.00329 2.19118 D47 0.27248 -0.00259 0.02238 -0.01192 0.00030 0.27278 D48 2.27717 0.01016 0.05443 0.03175 0.00219 2.27937 D49 -1.96641 0.00885 0.08545 0.02907 0.00292 -1.96348 D50 0.95432 0.00359 -0.00051 0.01890 0.00047 0.95479 D51 3.07395 0.00193 0.01206 0.02016 0.00083 3.07479 D52 -1.07492 0.00660 0.03868 0.03458 0.00189 -1.07303 D53 -1.10440 0.00547 0.00911 0.01178 0.00053 -1.10387 D54 1.01523 0.00381 0.02167 0.01305 0.00089 1.01613 D55 -3.13364 0.00847 0.04829 0.02746 0.00195 -3.13169 D56 -3.12747 0.00401 -0.01227 0.01751 0.00012 -3.12736 D57 -1.00784 0.00235 0.00029 0.01878 0.00048 -1.00736 D58 1.12647 0.00701 0.02692 0.03319 0.00154 1.12801 D59 0.16092 0.01078 0.04641 0.03947 0.00223 0.16315 D60 -2.96933 -0.04757 -0.18724 -0.16872 -0.00911 -2.97844 D61 -1.23792 -0.02195 -0.07493 -0.09812 -0.00455 -1.24247 D62 -0.25349 -0.00700 -0.03855 -0.02224 -0.00158 -0.25507 D63 1.06146 0.00052 0.03571 -0.01861 -1.10482 -0.04336 D64 1.89774 -0.01783 -0.07416 -0.06167 -0.00358 1.89416 D65 0.93342 0.00262 0.01086 0.02255 0.00085 0.93427 D66 3.03969 0.00004 0.01116 0.00516 0.00041 3.04010 D67 -1.10791 -0.00399 0.01313 -0.00115 0.00029 -1.10762 D68 3.07864 0.00036 0.00994 -0.00068 0.00023 3.07887 D69 -1.09828 -0.00223 0.01024 -0.01808 -0.00021 -1.09849 D70 1.03731 -0.00625 0.01221 -0.02438 -0.00033 1.03698 D71 -1.13880 0.00021 0.00132 0.00304 0.00011 -1.13869 D72 0.96748 -0.00237 0.00162 -0.01436 -0.00033 0.96714 D73 3.10306 -0.00640 0.00359 -0.02066 -0.00045 3.10261 D74 0.11878 -0.00316 -0.00666 -0.01264 -0.00051 0.11827 D75 2.18801 -0.00304 -0.02831 -0.00790 -0.00095 2.18707 D76 -1.98250 0.00243 0.01228 0.00359 0.00042 -1.98209 D77 -1.92534 -0.00447 -0.01383 -0.02039 -0.00089 -1.92623 D78 0.14390 -0.00435 -0.03548 -0.01564 -0.00133 0.14257 D79 2.25657 0.00112 0.00511 -0.00415 0.00004 2.25660 D80 2.21280 -0.00174 0.01185 -0.00788 0.00009 2.21289 D81 -2.00115 -0.00163 -0.00980 -0.00314 -0.00035 -2.00150 D82 0.11151 0.00384 0.03079 0.00835 0.00102 0.11253 Item Value Threshold Converged? Maximum Force 0.065802 0.000450 NO RMS Force 0.014412 0.000300 NO Maximum Displacement 0.016760 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-1.780813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925234 -0.757970 -0.495669 2 6 0 -1.922315 -0.141698 0.100211 3 6 0 -2.108880 1.175778 0.676662 4 6 0 -3.544299 1.660639 1.143255 5 6 0 -4.684751 0.922634 0.501160 6 1 0 -1.106350 -0.785734 0.412897 7 1 0 -2.579504 -1.352392 -1.344305 8 8 0 -3.489215 1.111935 2.592095 9 8 0 -5.173816 -0.174087 1.360863 10 6 0 -4.091725 0.145892 -0.788150 11 1 0 -4.933005 -0.451938 -1.211332 12 6 0 -3.510736 1.194154 -1.806104 13 1 0 -3.052120 0.667230 -2.648454 14 1 0 -4.308653 1.843838 -2.167016 15 6 0 -2.423495 1.938189 -1.026037 16 6 0 -4.570610 0.063619 2.927954 17 1 0 -4.154677 0.227531 4.008505 18 1 0 -5.664859 0.303905 3.050393 19 1 0 -5.539561 1.547671 0.205506 20 1 0 -3.601148 2.765578 1.156587 21 1 0 -1.482043 1.897846 -1.552910 22 1 0 -2.686809 2.974243 -0.866845 23 1 0 -1.250743 1.680080 1.099887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319360 0.000000 3 C 2.404200 1.450119 0.000000 4 C 2.986466 2.639544 1.585316 0.000000 5 C 2.629448 2.987410 2.594224 1.502521 0.000000 6 H 2.033372 1.085520 2.218596 3.530122 3.966266 7 H 1.092267 1.996071 3.270693 4.024566 3.607429 8 O 3.653616 3.199416 2.361840 1.550242 2.416020 9 O 2.973844 3.487485 3.418201 2.463513 1.476844 10 C 1.504397 2.361828 2.671706 2.514848 1.617817 11 H 2.153363 3.298583 3.766917 3.454789 2.209911 12 C 2.422982 2.818088 2.851257 2.986211 2.602980 13 H 2.584913 3.079932 3.493525 3.950462 3.556794 14 H 3.387721 3.844123 3.656749 3.402306 2.847671 15 C 2.793261 2.417757 1.891940 2.457451 2.911523 16 C 3.886317 3.879659 3.516437 2.605559 2.576870 17 H 4.771827 4.516031 4.023138 3.261291 3.614639 18 H 4.605180 4.786312 4.363456 3.158272 2.800362 19 H 3.555606 3.993686 3.482796 2.207534 1.099447 20 H 3.949962 3.519470 2.232635 1.106481 2.236118 21 H 3.202174 2.662027 2.425963 3.402715 3.927796 22 H 3.758196 3.350931 2.439445 2.549773 3.173691 23 H 3.360626 2.183858 1.081591 2.294048 3.567157 6 7 8 9 10 6 H 0.000000 7 H 2.362000 0.000000 8 O 3.745411 4.732412 0.000000 9 O 4.221022 3.928967 2.451054 0.000000 10 C 3.350060 2.200221 3.566836 2.427255 0.000000 11 H 4.170471 2.523383 4.358474 2.598341 1.115453 12 C 3.824264 2.750517 4.399021 3.829830 1.572460 13 H 3.907556 2.450111 5.277515 4.613461 2.193923 14 H 4.881122 3.725949 4.884291 4.155293 2.198033 15 C 3.350397 3.309615 3.861261 4.209901 2.460063 16 C 4.364402 4.921562 1.543108 1.695917 3.747737 17 H 4.821557 5.799129 1.797562 2.865301 4.797764 18 H 5.378077 5.619262 2.365666 1.823215 4.151402 19 H 5.014096 4.424275 3.176412 2.105486 2.246902 20 H 4.403285 4.925027 2.192658 3.340156 3.299307 21 H 3.347707 3.436857 4.671987 5.139276 3.234910 22 H 4.274696 4.354222 4.009528 4.589103 3.159043 23 H 2.563795 4.115284 2.749587 4.347015 3.740266 11 12 13 14 15 11 H 0.000000 12 C 2.255265 0.000000 13 H 2.618317 1.094317 0.000000 14 H 2.563930 1.090421 1.787475 0.000000 15 C 3.470545 1.531074 2.154703 2.205574 0.000000 16 C 4.186982 4.981240 5.810893 5.403380 4.874235 17 H 5.321107 5.929478 6.761958 6.385391 5.591955 18 H 4.389671 5.386869 6.279751 5.606429 5.458444 19 H 2.524634 2.878833 3.886852 2.689183 3.373288 20 H 4.211092 3.354860 4.379821 3.520866 2.614438 21 H 4.188950 2.162149 2.275912 2.893055 1.079608 22 H 4.111300 2.174807 2.937668 2.366144 1.080780 23 H 4.842137 3.713284 4.280290 4.477754 2.441622 16 17 18 19 20 16 C 0.000000 17 H 1.169384 0.000000 18 H 1.126992 1.790101 0.000000 19 H 3.248539 4.257168 3.107417 0.000000 20 H 3.373156 3.857657 3.728973 2.478971 0.000000 21 H 5.742976 6.392360 6.420825 4.436000 3.547525 22 H 5.140130 5.785163 5.598593 3.365001 2.230209 23 H 4.120229 4.359219 5.018242 4.383082 2.589580 21 22 23 21 H 0.000000 22 H 1.755215 0.000000 23 H 2.671750 2.757749 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960420 -0.552345 1.465143 2 6 0 0.902338 0.764235 1.402247 3 6 0 0.453103 1.422001 0.190481 4 6 0 -0.503224 0.675741 -0.830186 5 6 0 -0.473510 -0.822605 -0.722277 6 1 0 0.881332 1.270789 2.362098 7 1 0 1.803011 -0.884985 2.075419 8 8 0 -1.853757 1.087599 -0.190122 9 8 0 -1.576124 -1.327803 0.120390 10 6 0 0.848706 -1.219349 0.121328 11 1 0 0.818910 -2.326589 0.253116 12 6 0 2.126761 -0.727354 -0.651425 13 1 0 3.017610 -0.937942 -0.051782 14 1 0 2.199450 -1.237126 -1.612606 15 6 0 1.951043 0.788485 -0.776096 16 6 0 -2.719874 -0.089388 0.305587 17 1 0 -3.508518 0.764542 0.433280 18 1 0 -3.252446 -0.811144 -0.376722 19 1 0 -0.486002 -1.361340 -1.680604 20 1 0 -0.413687 1.111221 -1.843419 21 1 0 2.809515 1.305367 -0.374333 22 1 0 1.816091 1.089797 -1.805214 23 1 0 0.479201 2.502512 0.149816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999270 1.0616912 0.9608559 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 380.1497492447 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000575 -0.000415 0.000430 Ang= -0.10 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) = 0.130925616780 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0035 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 -0.015194623 0.021684827 -0.056995536 2 6 0.022908152 -0.022166550 0.071437938 3 6 -0.044958646 0.061591352 -0.084066616 4 6 0.042375724 -0.038278317 0.064241793 5 6 0.010987244 -0.056825852 -0.016391034 6 1 0.017033634 0.009200532 -0.003152898 7 1 -0.017488087 -0.029029319 0.008183457 8 8 -0.064441097 -0.018195907 -0.032221497 9 8 0.050665168 0.011471793 0.033085487 10 6 -0.028462017 -0.000153078 0.004021936 11 1 0.001217660 0.004549134 -0.000471394 12 6 0.002066181 -0.006854787 0.032677829 13 1 -0.002479680 -0.001009125 -0.006493046 14 1 -0.000866654 0.003270851 -0.002179395 15 6 0.011054483 -0.003448576 0.027675838 16 6 -0.002057376 0.114652704 -0.054985453 17 1 0.006720032 -0.056479460 -0.022320212 18 1 0.010738162 0.013607097 0.011185140 19 1 -0.002683774 -0.003035562 0.004290739 20 1 -0.002350799 -0.006889515 0.007616002 21 1 0.007370989 -0.001624200 0.003573342 22 1 0.001131031 0.003298892 0.005760385 23 1 -0.003285706 0.000663069 0.005527195 ------------------------------------------------------------------- Cartesian Forces: Max 0.114652704 RMS 0.031494371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067875127 RMS 0.013431168 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.03D-03 DEPred=-1.78D-03 R= 2.26D+00 TightC=F SS= 1.41D+00 RLast= 1.11D+00 DXNew= 1.4270D+00 3.3156D+00 Trust test= 2.26D+00 RLast= 1.11D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00383 0.00682 0.00786 0.00959 Eigenvalues --- 0.01074 0.01988 0.02113 0.02980 0.03203 Eigenvalues --- 0.03463 0.04032 0.04219 0.04600 0.04834 Eigenvalues --- 0.04935 0.05185 0.05362 0.06073 0.06290 Eigenvalues --- 0.06940 0.07040 0.07503 0.07867 0.08202 Eigenvalues --- 0.08526 0.09122 0.09468 0.09761 0.09996 Eigenvalues --- 0.10564 0.10896 0.12277 0.13510 0.13936 Eigenvalues --- 0.15051 0.16442 0.17653 0.18224 0.20158 Eigenvalues --- 0.25234 0.26992 0.27890 0.28746 0.29724 Eigenvalues --- 0.30722 0.31450 0.31467 0.33319 0.35553 Eigenvalues --- 0.37036 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37263 0.37407 Eigenvalues --- 0.38457 0.39639 0.51784 RFO step: Lambda=-9.56002004D-02 EMin= 5.63026380D-04 Quartic linear search produced a step of 0.49621. Iteration 1 RMS(Cart)= 0.00604559 RMS(Int)= 0.21466747 Iteration 2 RMS(Cart)= 0.00535272 RMS(Int)= 0.21156993 Iteration 3 RMS(Cart)= 0.00455902 RMS(Int)= 0.20878413 Iteration 4 RMS(Cart)= 0.00385108 RMS(Int)= 0.20619761 Iteration 5 RMS(Cart)= 0.00331963 RMS(Int)= 0.20362538 Iteration 6 RMS(Cart)= 0.00290550 RMS(Int)= 0.20061052 Iteration 7 RMS(Cart)= 0.00257358 RMS(Int)= 0.14695161 New curvilinear step failed, DQL= 3.15D+00 SP=-3.96D-01. ITry= 1 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00551999 RMS(Int)= 0.21336257 Iteration 2 RMS(Cart)= 0.00464034 RMS(Int)= 0.21062333 Iteration 3 RMS(Cart)= 0.00389967 RMS(Int)= 0.20814596 Iteration 4 RMS(Cart)= 0.00334868 RMS(Int)= 0.20580846 Iteration 5 RMS(Cart)= 0.00292241 RMS(Int)= 0.20347549 Iteration 6 RMS(Cart)= 0.00258219 RMS(Int)= 0.20084269 Iteration 7 RMS(Cart)= 0.00230451 RMS(Int)= 0.19442703 Iteration 8 RMS(Cart)= 0.00207476 RMS(Int)= 0.06514777 Iteration 9 RMS(Cart)= 0.00231343 RMS(Int)= 0.19413431 Iteration 10 RMS(Cart)= 0.00178815 RMS(Int)= 0.19243381 Iteration 11 RMS(Cart)= 0.00162465 RMS(Int)= 0.19066041 Iteration 12 RMS(Cart)= 0.00148321 RMS(Int)= 0.18862987 Iteration 13 RMS(Cart)= 0.00135978 RMS(Int)= 0.18500369 Iteration 14 RMS(Cart)= 0.00125167 RMS(Int)= 0.07013957 Iteration 15 RMS(Cart)= 0.00170782 RMS(Int)= 0.18553264 Iteration 16 RMS(Cart)= 0.00112413 RMS(Int)= 0.18399145 Iteration 17 RMS(Cart)= 0.00103749 RMS(Int)= 0.18230598 Iteration 18 RMS(Cart)= 0.00096014 RMS(Int)= 0.18014696 Iteration 19 RMS(Cart)= 0.00089119 RMS(Int)= 0.15016370 New curvilinear step failed, DQL= 3.14D+00 SP=-7.80D-01. ITry= 2 IFail=1 DXMaxC= 1.93D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00497281 RMS(Int)= 0.21217146 Iteration 2 RMS(Cart)= 0.00387290 RMS(Int)= 0.20977757 Iteration 3 RMS(Cart)= 0.00331895 RMS(Int)= 0.20756468 Iteration 4 RMS(Cart)= 0.00289191 RMS(Int)= 0.20544865 Iteration 5 RMS(Cart)= 0.00255218 RMS(Int)= 0.20333287 Iteration 6 RMS(Cart)= 0.00227512 RMS(Int)= 0.20102073 Iteration 7 RMS(Cart)= 0.00204464 RMS(Int)= 0.19739357 Iteration 8 RMS(Cart)= 0.00185021 RMS(Int)= 0.05993337 Iteration 9 RMS(Cart)= 0.00206155 RMS(Int)= 0.19826573 Iteration 10 RMS(Cart)= 0.00160882 RMS(Int)= 0.19665326 Iteration 11 RMS(Cart)= 0.00146602 RMS(Int)= 0.19499191 Iteration 12 RMS(Cart)= 0.00134155 RMS(Int)= 0.19317411 Iteration 13 RMS(Cart)= 0.00123214 RMS(Int)= 0.19075823 Iteration 14 RMS(Cart)= 0.00113553 RMS(Int)= 0.05593501 Iteration 15 RMS(Cart)= 0.00155700 RMS(Int)= 0.19961145 Iteration 16 RMS(Cart)= 0.00101958 RMS(Int)= 0.19817353 Iteration 17 RMS(Cart)= 0.00094026 RMS(Int)= 0.19667831 Iteration 18 RMS(Cart)= 0.00086922 RMS(Int)= 0.19504813 Iteration 19 RMS(Cart)= 0.00080538 RMS(Int)= 0.19301000 Iteration 20 RMS(Cart)= 0.00074795 RMS(Int)= 0.18462056 New curvilinear step failed, DQL= 3.14D+00 SP=-8.38D-01. ITry= 3 IFail=1 DXMaxC= 1.74D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00436513 RMS(Int)= 0.21110597 Iteration 2 RMS(Cart)= 0.00319825 RMS(Int)= 0.20899782 Iteration 3 RMS(Cart)= 0.00278920 RMS(Int)= 0.20700935 Iteration 4 RMS(Cart)= 0.00246309 RMS(Int)= 0.20508185 Iteration 5 RMS(Cart)= 0.00219673 RMS(Int)= 0.20314383 Iteration 6 RMS(Cart)= 0.00197475 RMS(Int)= 0.20105473 Iteration 7 RMS(Cart)= 0.00178677 RMS(Int)= 0.19821647 Iteration 8 RMS(Cart)= 0.00162562 RMS(Int)= 0.05502256 Iteration 9 RMS(Cart)= 0.00180846 RMS(Int)= 0.20204639 Iteration 10 RMS(Cart)= 0.00142473 RMS(Int)= 0.20050557 Iteration 11 RMS(Cart)= 0.00130236 RMS(Int)= 0.19892534 Iteration 12 RMS(Cart)= 0.00119482 RMS(Int)= 0.19723047 Iteration 13 RMS(Cart)= 0.00109960 RMS(Int)= 0.19517858 Iteration 14 RMS(Cart)= 0.00101484 RMS(Int)= 0.18951770 Iteration 15 RMS(Cart)= 0.00094074 RMS(Int)= 0.06427600 Iteration 16 RMS(Cart)= 0.00132543 RMS(Int)= 0.18953306 Iteration 17 RMS(Cart)= 0.00085347 RMS(Int)= 0.18806004 Iteration 18 RMS(Cart)= 0.00079022 RMS(Int)= 0.18645709 Iteration 19 RMS(Cart)= 0.00073318 RMS(Int)= 0.18447658 Iteration 20 RMS(Cart)= 0.00068180 RMS(Int)= 0.17819086 New curvilinear step failed, DQL= 3.14D+00 SP=-8.61D-01. ITry= 4 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00375735 RMS(Int)= 0.21015637 Iteration 2 RMS(Cart)= 0.00260038 RMS(Int)= 0.20828384 Iteration 3 RMS(Cart)= 0.00230302 RMS(Int)= 0.20648517 Iteration 4 RMS(Cart)= 0.00205849 RMS(Int)= 0.20471876 Iteration 5 RMS(Cart)= 0.00185379 RMS(Int)= 0.20293020 Iteration 6 RMS(Cart)= 0.00167957 RMS(Int)= 0.20101265 Iteration 7 RMS(Cart)= 0.00152946 RMS(Int)= 0.19857837 Iteration 8 RMS(Cart)= 0.00139879 RMS(Int)= 0.03837290 New curvilinear step failed, DQL= 3.14D+00 SP=-5.93D-01. ITry= 5 IFail=1 DXMaxC= 7.95D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00314932 RMS(Int)= 0.20932394 Iteration 2 RMS(Cart)= 0.00206823 RMS(Int)= 0.20764121 Iteration 3 RMS(Cart)= 0.00185638 RMS(Int)= 0.20599814 Iteration 4 RMS(Cart)= 0.00167723 RMS(Int)= 0.20436401 Iteration 5 RMS(Cart)= 0.00152360 RMS(Int)= 0.20269485 Iteration 6 RMS(Cart)= 0.00139042 RMS(Int)= 0.20090182 Iteration 7 RMS(Cart)= 0.00127355 RMS(Int)= 0.19868030 Iteration 8 RMS(Cart)= 0.00117049 RMS(Int)= 0.18811235 Iteration 9 RMS(Cart)= 0.00108094 RMS(Int)= 0.06542221 Iteration 10 RMS(Cart)= 0.00122836 RMS(Int)= 0.18787091 Iteration 11 RMS(Cart)= 0.00096224 RMS(Int)= 0.18635213 Iteration 12 RMS(Cart)= 0.00088836 RMS(Int)= 0.18468808 Iteration 13 RMS(Cart)= 0.00082195 RMS(Int)= 0.18256240 Iteration 14 RMS(Cart)= 0.00076217 RMS(Int)= 0.16427247 New curvilinear step failed, DQL= 3.14D+00 SP=-8.32D-01. ITry= 6 IFail=1 DXMaxC= 9.09D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00254238 RMS(Int)= 0.20861066 Iteration 2 RMS(Cart)= 0.00159483 RMS(Int)= 0.20707705 Iteration 3 RMS(Cart)= 0.00144754 RMS(Int)= 0.20555844 Iteration 4 RMS(Cart)= 0.00131982 RMS(Int)= 0.20403095 Iteration 5 RMS(Cart)= 0.00120797 RMS(Int)= 0.20245718 Iteration 6 RMS(Cart)= 0.00110919 RMS(Int)= 0.20075841 Iteration 7 RMS(Cart)= 0.00102134 RMS(Int)= 0.19867132 Iteration 8 RMS(Cart)= 0.00094278 RMS(Int)= 0.19187005 Iteration 9 RMS(Cart)= 0.00087353 RMS(Int)= 0.06066875 Iteration 10 RMS(Cart)= 0.00099442 RMS(Int)= 0.19182290 Iteration 11 RMS(Cart)= 0.00078170 RMS(Int)= 0.19035927 Iteration 12 RMS(Cart)= 0.00072318 RMS(Int)= 0.18877267 Iteration 13 RMS(Cart)= 0.00067029 RMS(Int)= 0.18684371 Iteration 14 RMS(Cart)= 0.00062234 RMS(Int)= 0.18204943 Iteration 15 RMS(Cart)= 0.00057965 RMS(Int)= 0.06945251 Iteration 16 RMS(Cart)= 0.00078285 RMS(Int)= 0.18221725 Iteration 17 RMS(Cart)= 0.00052807 RMS(Int)= 0.18074898 Iteration 18 RMS(Cart)= 0.00049073 RMS(Int)= 0.17909337 Iteration 19 RMS(Cart)= 0.00045672 RMS(Int)= 0.17677612 Iteration 20 RMS(Cart)= 0.00042596 RMS(Int)= 0.06950810 Iteration 21 RMS(Cart)= 0.00069061 RMS(Int)= 0.18203347 Iteration 22 RMS(Cart)= 0.00039426 RMS(Int)= 0.18061678 Iteration 23 RMS(Cart)= 0.00036699 RMS(Int)= 0.17905982 Iteration 24 RMS(Cart)= 0.00034224 RMS(Int)= 0.17710731 Iteration 25 RMS(Cart)= 0.00031978 RMS(Int)= 0.17016603 Iteration 26 RMS(Cart)= 0.00030282 RMS(Int)= 0.08102819 Iteration 27 RMS(Cart)= 0.00061896 RMS(Int)= 0.17011935 Iteration 28 RMS(Cart)= 0.00029362 RMS(Int)= 0.16855256 Iteration 29 RMS(Cart)= 0.00027469 RMS(Int)= 0.16654722 Iteration 30 RMS(Cart)= 0.00025740 RMS(Int)= 0.15539399 New curvilinear step failed, DQL= 3.14D+00 SP=-9.77D-01. ITry= 7 IFail=1 DXMaxC= 9.96D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00193489 RMS(Int)= 0.20801705 Iteration 2 RMS(Cart)= 0.00116720 RMS(Int)= 0.20659341 Iteration 3 RMS(Cart)= 0.00106912 RMS(Int)= 0.20516579 Iteration 4 RMS(Cart)= 0.00098215 RMS(Int)= 0.20371320 Iteration 5 RMS(Cart)= 0.00090458 RMS(Int)= 0.20219922 Iteration 6 RMS(Cart)= 0.00083501 RMS(Int)= 0.20054104 Iteration 7 RMS(Cart)= 0.00077224 RMS(Int)= 0.19843871 Iteration 8 RMS(Cart)= 0.00071558 RMS(Int)= 0.18676382 Iteration 9 RMS(Cart)= 0.00066542 RMS(Int)= 0.06501385 Iteration 10 RMS(Cart)= 0.00075571 RMS(Int)= 0.18659186 Iteration 11 RMS(Cart)= 0.00059779 RMS(Int)= 0.18511887 Iteration 12 RMS(Cart)= 0.00055452 RMS(Int)= 0.18347253 Iteration 13 RMS(Cart)= 0.00051509 RMS(Int)= 0.18124831 Iteration 14 RMS(Cart)= 0.00047921 RMS(Int)= 0.05827786 Iteration 15 RMS(Cart)= 0.00062481 RMS(Int)= 0.19321147 Iteration 16 RMS(Cart)= 0.00043396 RMS(Int)= 0.19182834 Iteration 17 RMS(Cart)= 0.00040286 RMS(Int)= 0.19035129 Iteration 18 RMS(Cart)= 0.00037462 RMS(Int)= 0.18865653 Iteration 19 RMS(Cart)= 0.00034884 RMS(Int)= 0.18609316 Iteration 20 RMS(Cart)= 0.00032537 RMS(Int)= 0.06281572 Iteration 21 RMS(Cart)= 0.00053771 RMS(Int)= 0.18838343 Iteration 22 RMS(Cart)= 0.00030268 RMS(Int)= 0.18698660 Iteration 23 RMS(Cart)= 0.00028166 RMS(Int)= 0.18546741 Iteration 24 RMS(Cart)= 0.00026250 RMS(Int)= 0.18363250 Iteration 25 RMS(Cart)= 0.00024517 RMS(Int)= 0.17967735 Iteration 26 RMS(Cart)= 0.00022987 RMS(Int)= 0.07090954 Iteration 27 RMS(Cart)= 0.00049111 RMS(Int)= 0.18008112 Iteration 28 RMS(Cart)= 0.00022271 RMS(Int)= 0.17862734 Iteration 29 RMS(Cart)= 0.00020789 RMS(Int)= 0.17696807 Iteration 30 RMS(Cart)= 0.00019445 RMS(Int)= 0.17454285 Iteration 31 RMS(Cart)= 0.00018254 RMS(Int)= 0.07328440 Iteration 32 RMS(Cart)= 0.00046951 RMS(Int)= 0.17775692 Iteration 33 RMS(Cart)= 0.00018346 RMS(Int)= 0.17632253 Iteration 34 RMS(Cart)= 0.00017157 RMS(Int)= 0.17470849 Iteration 35 RMS(Cart)= 0.00016082 RMS(Int)= 0.17250165 Iteration 36 RMS(Cart)= 0.00015142 RMS(Int)= 0.06863601 Iteration 37 RMS(Cart)= 0.00046597 RMS(Int)= 0.18243602 Iteration 38 RMS(Cart)= 0.00015489 RMS(Int)= 0.18103409 Iteration 39 RMS(Cart)= 0.00014496 RMS(Int)= 0.17949422 Iteration 40 RMS(Cart)= 0.00013600 RMS(Int)= 0.17757694 Iteration 41 RMS(Cart)= 0.00012810 RMS(Int)= 0.17175308 Iteration 42 RMS(Cart)= 0.00012422 RMS(Int)= 0.07903236 Iteration 43 RMS(Cart)= 0.00045173 RMS(Int)= 0.17181911 Iteration 44 RMS(Cart)= 0.00014088 RMS(Int)= 0.17028690 Iteration 45 RMS(Cart)= 0.00013250 RMS(Int)= 0.16839420 Iteration 46 RMS(Cart)= 0.00012522 RMS(Int)= 0.16324428 Iteration 47 RMS(Cart)= 0.00012203 RMS(Int)= 0.08745659 Iteration 48 RMS(Cart)= 0.00043399 RMS(Int)= 0.16335314 Iteration 49 RMS(Cart)= 0.00014064 RMS(Int)= 0.16172259 Iteration 50 RMS(Cart)= 0.00013263 RMS(Int)= 0.15943732 Iteration 51 RMS(Cart)= 0.00012613 RMS(Int)= 0.08580571 Iteration 52 RMS(Cart)= 0.00043271 RMS(Int)= 0.16519163 Iteration 53 RMS(Cart)= 0.00013918 RMS(Int)= 0.16367658 Iteration 54 RMS(Cart)= 0.00013111 RMS(Int)= 0.16183929 Iteration 55 RMS(Cart)= 0.00012412 RMS(Int)= 0.15777573 Iteration 56 RMS(Cart)= 0.00012047 RMS(Int)= 0.09271810 Iteration 57 RMS(Cart)= 0.00042103 RMS(Int)= 0.15809240 Iteration 58 RMS(Cart)= 0.00014017 RMS(Int)= 0.15639604 Iteration 59 RMS(Cart)= 0.00013242 RMS(Int)= 0.15374468 Iteration 60 RMS(Cart)= 0.00012664 RMS(Int)= 0.09533738 Iteration 61 RMS(Cart)= 0.00041244 RMS(Int)= 0.15557375 Iteration 62 RMS(Cart)= 0.00014376 RMS(Int)= 0.15391160 Iteration 63 RMS(Cart)= 0.00013581 RMS(Int)= 0.15146526 Iteration 64 RMS(Cart)= 0.00012959 RMS(Int)= 0.09644605 Iteration 65 RMS(Cart)= 0.00040901 RMS(Int)= 0.15449516 Iteration 66 RMS(Cart)= 0.00014488 RMS(Int)= 0.15283927 Iteration 67 RMS(Cart)= 0.00013687 RMS(Int)= 0.15042766 Iteration 68 RMS(Cart)= 0.00013056 RMS(Int)= 0.09712759 Iteration 69 RMS(Cart)= 0.00040720 RMS(Int)= 0.15381849 Iteration 70 RMS(Cart)= 0.00014527 RMS(Int)= 0.15215695 Iteration 71 RMS(Cart)= 0.00013725 RMS(Int)= 0.14971515 Iteration 72 RMS(Cart)= 0.00013098 RMS(Int)= 0.09814597 Iteration 73 RMS(Cart)= 0.00040488 RMS(Int)= 0.15279175 Iteration 74 RMS(Cart)= 0.00014593 RMS(Int)= 0.15111000 Iteration 75 RMS(Cart)= 0.00013792 RMS(Int)= 0.14855217 Iteration 76 RMS(Cart)= 0.00013179 RMS(Int)= 0.10011272 Iteration 77 RMS(Cart)= 0.00040026 RMS(Int)= 0.15079833 Iteration 78 RMS(Cart)= 0.00014746 RMS(Int)= 0.14906561 Iteration 79 RMS(Cart)= 0.00013945 RMS(Int)= 0.14615902 Iteration 80 RMS(Cart)= 0.00013376 RMS(Int)= 0.10352788 Iteration 81 RMS(Cart)= 0.00039261 RMS(Int)= 0.14731725 Iteration 82 RMS(Cart)= 0.00015018 RMS(Int)= 0.14546084 Iteration 83 RMS(Cart)= 0.00014223 RMS(Int)= 0.14111333 Iteration 84 RMS(Cart)= 0.00013851 RMS(Int)= 0.10942913 Iteration 85 RMS(Cart)= 0.00037885 RMS(Int)= 0.14125148 Iteration 86 RMS(Cart)= 0.00015500 RMS(Int)= 0.13900648 Iteration 87 RMS(Cart)= 0.00014740 RMS(Int)= 0.10435717 New curvilinear step failed, DQL= 3.14D+00 SP=-9.55D-01. ITry= 8 IFail=1 DXMaxC= 8.62D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00129278 RMS(Int)= 0.20751979 Iteration 2 RMS(Cart)= 0.00076174 RMS(Int)= 0.20607652 Iteration 3 RMS(Cart)= 0.00070419 RMS(Int)= 0.20453943 Iteration 4 RMS(Cart)= 0.00065205 RMS(Int)= 0.20277365 Iteration 5 RMS(Cart)= 0.00060465 RMS(Int)= 0.20003604 Iteration 6 RMS(Cart)= 0.00056151 RMS(Int)= 0.04957152 Iteration 7 RMS(Cart)= 0.00060375 RMS(Int)= 0.20193167 Iteration 8 RMS(Cart)= 0.00050311 RMS(Int)= 0.20051922 Iteration 9 RMS(Cart)= 0.00046665 RMS(Int)= 0.19899760 Iteration 10 RMS(Cart)= 0.00043337 RMS(Int)= 0.19720524 Iteration 11 RMS(Cart)= 0.00040292 RMS(Int)= 0.19401688 Iteration 12 RMS(Cart)= 0.00037512 RMS(Int)= 0.05614875 Iteration 13 RMS(Cart)= 0.00046574 RMS(Int)= 0.19492144 Iteration 14 RMS(Cart)= 0.00033993 RMS(Int)= 0.19350932 Iteration 15 RMS(Cart)= 0.00031588 RMS(Int)= 0.19196639 Iteration 16 RMS(Cart)= 0.00029386 RMS(Int)= 0.19007336 Iteration 17 RMS(Cart)= 0.00027369 RMS(Int)= 0.18526905 Iteration 18 RMS(Cart)= 0.00025555 RMS(Int)= 0.06535452 Iteration 19 RMS(Cart)= 0.00039043 RMS(Int)= 0.18548564 Iteration 20 RMS(Cart)= 0.00023589 RMS(Int)= 0.18404063 Iteration 21 RMS(Cart)= 0.00021958 RMS(Int)= 0.18241032 Iteration 22 RMS(Cart)= 0.00020465 RMS(Int)= 0.18015301 Iteration 23 RMS(Cart)= 0.00019108 RMS(Int)= 0.06353755 Iteration 24 RMS(Cart)= 0.00035700 RMS(Int)= 0.18738965 Iteration 25 RMS(Cart)= 0.00017968 RMS(Int)= 0.18599220 Iteration 26 RMS(Cart)= 0.00016735 RMS(Int)= 0.18446719 Iteration 27 RMS(Cart)= 0.00015606 RMS(Int)= 0.18260880 Iteration 28 RMS(Cart)= 0.00014580 RMS(Int)= 0.17828771 Iteration 29 RMS(Cart)= 0.00013746 RMS(Int)= 0.07215123 Iteration 30 RMS(Cart)= 0.00033474 RMS(Int)= 0.17859896 Iteration 31 RMS(Cart)= 0.00013615 RMS(Int)= 0.17712963 Iteration 32 RMS(Cart)= 0.00012732 RMS(Int)= 0.17542867 Iteration 33 RMS(Cart)= 0.00011912 RMS(Int)= 0.17276014 Iteration 34 RMS(Cart)= 0.00011205 RMS(Int)= 0.07623462 Iteration 35 RMS(Cart)= 0.00032210 RMS(Int)= 0.17457652 Iteration 36 RMS(Cart)= 0.00011660 RMS(Int)= 0.17311414 Iteration 37 RMS(Cart)= 0.00010912 RMS(Int)= 0.17143153 Iteration 38 RMS(Cart)= 0.00010240 RMS(Int)= 0.16887607 Iteration 39 RMS(Cart)= 0.00009664 RMS(Int)= 0.07962905 Iteration 40 RMS(Cart)= 0.00031486 RMS(Int)= 0.17118228 Iteration 41 RMS(Cart)= 0.00010501 RMS(Int)= 0.16970467 Iteration 42 RMS(Cart)= 0.00009847 RMS(Int)= 0.16798088 Iteration 43 RMS(Cart)= 0.00009263 RMS(Int)= 0.16514962 Iteration 44 RMS(Cart)= 0.00008795 RMS(Int)= 0.08425643 Iteration 45 RMS(Cart)= 0.00030833 RMS(Int)= 0.16651336 Iteration 46 RMS(Cart)= 0.00009931 RMS(Int)= 0.16498980 Iteration 47 RMS(Cart)= 0.00009332 RMS(Int)= 0.16313017 Iteration 48 RMS(Cart)= 0.00008807 RMS(Int)= 0.15874298 Iteration 49 RMS(Cart)= 0.00008506 RMS(Int)= 0.09166850 Iteration 50 RMS(Cart)= 0.00029898 RMS(Int)= 0.15898681 Iteration 51 RMS(Cart)= 0.00009809 RMS(Int)= 0.15733568 Iteration 52 RMS(Cart)= 0.00009248 RMS(Int)= 0.15495501 Iteration 53 RMS(Cart)= 0.00008785 RMS(Int)= 0.09200252 Iteration 54 RMS(Cart)= 0.00029574 RMS(Int)= 0.15880828 Iteration 55 RMS(Cart)= 0.00009857 RMS(Int)= 0.15724364 Iteration 56 RMS(Cart)= 0.00009283 RMS(Int)= 0.15524332 Iteration 57 RMS(Cart)= 0.00008788 RMS(Int)= 0.14511869 Iteration 58 RMS(Cart)= 0.00009021 RMS(Int)= 0.10562228 Iteration 59 RMS(Cart)= 0.00027735 RMS(Int)= 0.14485049 Iteration 60 RMS(Cart)= 0.00010284 RMS(Int)= 0.14278021 Iteration 61 RMS(Cart)= 0.00009750 RMS(Int)= 0.11443712 Iteration 62 RMS(Cart)= 0.00011644 RMS(Int)= 0.13639240 Iteration 63 RMS(Cart)= 0.00022172 RMS(Int)= 0.11346572 Iteration 64 RMS(Cart)= 0.00012603 RMS(Int)= 0.12900344 Iteration 65 RMS(Cart)= 0.00022897 RMS(Int)= 0.12179743 Iteration 66 RMS(Cart)= 0.00012458 RMS(Int)= 0.11939964 Iteration 67 RMS(Cart)= 0.00011834 RMS(Int)= 0.12773300 Iteration 68 RMS(Cart)= 0.00023236 RMS(Int)= 0.12300834 Iteration 69 RMS(Cart)= 0.00012254 RMS(Int)= 0.12052846 Iteration 70 RMS(Cart)= 0.00011654 RMS(Int)= 0.12743293 Iteration 71 RMS(Cart)= 0.00023334 RMS(Int)= 0.12328160 Iteration 72 RMS(Cart)= 0.00012184 RMS(Int)= 0.12074766 Iteration 73 RMS(Cart)= 0.00011591 RMS(Int)= 0.12758062 Iteration 74 RMS(Cart)= 0.00023322 RMS(Int)= 0.12311660 Iteration 75 RMS(Cart)= 0.00012165 RMS(Int)= 0.12052500 Iteration 76 RMS(Cart)= 0.00011581 RMS(Int)= 0.12810610 Iteration 77 RMS(Cart)= 0.00023249 RMS(Int)= 0.12257200 Iteration 78 RMS(Cart)= 0.00012183 RMS(Int)= 0.11989061 Iteration 79 RMS(Cart)= 0.00011607 RMS(Int)= 0.12909049 Iteration 80 RMS(Cart)= 0.00023093 RMS(Int)= 0.12155793 Iteration 81 RMS(Cart)= 0.00012234 RMS(Int)= 0.11870739 Iteration 82 RMS(Cart)= 0.00011674 RMS(Int)= 0.13070431 Iteration 83 RMS(Cart)= 0.00022836 RMS(Int)= 0.11989088 Iteration 84 RMS(Cart)= 0.00012327 RMS(Int)= 0.11667610 Iteration 85 RMS(Cart)= 0.00011801 RMS(Int)= 0.13321616 Iteration 86 RMS(Cart)= 0.00022447 RMS(Int)= 0.11727708 Iteration 87 RMS(Cart)= 0.00012475 RMS(Int)= 0.11304907 Iteration 88 RMS(Cart)= 0.00012051 RMS(Int)= 0.13731178 Iteration 89 RMS(Cart)= 0.00021819 RMS(Int)= 0.11296129 Iteration 90 RMS(Cart)= 0.00012733 RMS(Int)= 0.09970204 Iteration 91 RMS(Cart)= 0.00013289 RMS(Int)= 0.15107669 Iteration 92 RMS(Cart)= 0.00019606 RMS(Int)= 0.09812210 Iteration 93 RMS(Cart)= 0.00013896 RMS(Int)= 0.15158232 Iteration 94 RMS(Cart)= 0.00019130 RMS(Int)= 0.09877031 Iteration 95 RMS(Cart)= 0.00014183 RMS(Int)= 0.14360182 Iteration 96 RMS(Cart)= 0.00020225 RMS(Int)= 0.10718346 Iteration 97 RMS(Cart)= 0.00013680 RMS(Int)= 0.10338910 Iteration 98 RMS(Cart)= 0.00013149 RMS(Int)= 0.14684290 Iteration 99 RMS(Cart)= 0.00020081 RMS(Int)= 0.10334164 Iteration100 RMS(Cart)= 0.00013630 RMS(Int)= 0.14007222 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 5.93D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00069818 RMS(Int)= 0.20717274 Iteration 2 RMS(Cart)= 0.00040098 RMS(Int)= 0.20564510 Iteration 3 RMS(Cart)= 0.00037338 RMS(Int)= 0.20382719 Iteration 4 RMS(Cart)= 0.00034730 RMS(Int)= 0.20043831 Iteration 5 RMS(Cart)= 0.00032330 RMS(Int)= 0.04967489 Iteration 6 RMS(Cart)= 0.00034321 RMS(Int)= 0.20119323 Iteration 7 RMS(Cart)= 0.00028988 RMS(Int)= 0.19970247 Iteration 8 RMS(Cart)= 0.00026953 RMS(Int)= 0.19797418 Iteration 9 RMS(Cart)= 0.00025113 RMS(Int)= 0.19523577 Iteration 10 RMS(Cart)= 0.00023342 RMS(Int)= 0.05381651 Iteration 11 RMS(Cart)= 0.00027425 RMS(Int)= 0.19698582 Iteration 12 RMS(Cart)= 0.00021124 RMS(Int)= 0.19552519 Iteration 13 RMS(Cart)= 0.00019650 RMS(Int)= 0.19386328 Iteration 14 RMS(Cart)= 0.00018324 RMS(Int)= 0.19149313 Iteration 15 RMS(Cart)= 0.00017068 RMS(Int)= 0.05479331 Iteration 16 RMS(Cart)= 0.00023322 RMS(Int)= 0.19600084 Iteration 17 RMS(Cart)= 0.00015619 RMS(Int)= 0.19456062 Iteration 18 RMS(Cart)= 0.00014523 RMS(Int)= 0.19294572 Iteration 19 RMS(Cart)= 0.00013542 RMS(Int)= 0.19077709 Iteration 20 RMS(Cart)= 0.00012596 RMS(Int)= 0.03550722 Iteration 21 RMS(Cart)= 0.00020218 RMS(Int)= 0.21533027 Iteration 22 RMS(Cart)= 0.00011778 RMS(Int)= 0.21385473 Iteration 23 RMS(Cart)= 0.00010950 RMS(Int)= 0.21215366 Iteration 24 RMS(Cart)= 0.00010207 RMS(Int)= 0.20955790 Iteration 25 RMS(Cart)= 0.00009488 RMS(Int)= 0.03885903 Iteration 26 RMS(Cart)= 0.00019030 RMS(Int)= 0.21188816 Iteration 27 RMS(Cart)= 0.00009139 RMS(Int)= 0.21039972 Iteration 28 RMS(Cart)= 0.00008493 RMS(Int)= 0.20866293 Iteration 29 RMS(Cart)= 0.00007902 RMS(Int)= 0.20582744 Iteration 30 RMS(Cart)= 0.00007346 RMS(Int)= 0.04339536 Iteration 31 RMS(Cart)= 0.00018522 RMS(Int)= 0.20731436 Iteration 32 RMS(Cart)= 0.00007414 RMS(Int)= 0.20583295 Iteration 33 RMS(Cart)= 0.00006887 RMS(Int)= 0.20411390 Iteration 34 RMS(Cart)= 0.00006405 RMS(Int)= 0.20139590 Iteration 35 RMS(Cart)= 0.00005952 RMS(Int)= 0.04750831 Iteration 36 RMS(Cart)= 0.00018305 RMS(Int)= 0.20320555 Iteration 37 RMS(Cart)= 0.00006340 RMS(Int)= 0.20174023 Iteration 38 RMS(Cart)= 0.00005893 RMS(Int)= 0.20006173 Iteration 39 RMS(Cart)= 0.00005478 RMS(Int)= 0.19758545 Iteration 40 RMS(Cart)= 0.00005093 RMS(Int)= 0.05001369 Iteration 41 RMS(Cart)= 0.00018180 RMS(Int)= 0.20072332 Iteration 42 RMS(Cart)= 0.00005723 RMS(Int)= 0.19927266 Iteration 43 RMS(Cart)= 0.00005316 RMS(Int)= 0.19763104 Iteration 44 RMS(Cart)= 0.00004941 RMS(Int)= 0.19534130 Iteration 45 RMS(Cart)= 0.00004594 RMS(Int)= 0.04862491 Iteration 46 RMS(Cart)= 0.00018020 RMS(Int)= 0.20213908 Iteration 47 RMS(Cart)= 0.00005395 RMS(Int)= 0.20069524 Iteration 48 RMS(Cart)= 0.00005007 RMS(Int)= 0.19907045 Iteration 49 RMS(Cart)= 0.00004652 RMS(Int)= 0.19685843 Iteration 50 RMS(Cart)= 0.00004321 RMS(Int)= 0.04081306 Iteration 51 RMS(Cart)= 0.00017575 RMS(Int)= 0.20997305 Iteration 52 RMS(Cart)= 0.00005276 RMS(Int)= 0.20851332 Iteration 53 RMS(Cart)= 0.00004888 RMS(Int)= 0.20685114 Iteration 54 RMS(Cart)= 0.00004530 RMS(Int)= 0.20446744 Iteration 55 RMS(Cart)= 0.00004193 RMS(Int)= 0.04190399 Iteration 56 RMS(Cart)= 0.00017684 RMS(Int)= 0.20885254 Iteration 57 RMS(Cart)= 0.00005133 RMS(Int)= 0.20738624 Iteration 58 RMS(Cart)= 0.00004752 RMS(Int)= 0.20570748 Iteration 59 RMS(Cart)= 0.00004405 RMS(Int)= 0.20323508 Iteration 60 RMS(Cart)= 0.00004076 RMS(Int)= 0.04428484 Iteration 61 RMS(Cart)= 0.00017805 RMS(Int)= 0.20645681 Iteration 62 RMS(Cart)= 0.00005035 RMS(Int)= 0.20499282 Iteration 63 RMS(Cart)= 0.00004666 RMS(Int)= 0.20331936 Iteration 64 RMS(Cart)= 0.00004326 RMS(Int)= 0.20087478 Iteration 65 RMS(Cart)= 0.00004006 RMS(Int)= 0.04636519 Iteration 66 RMS(Cart)= 0.00017891 RMS(Int)= 0.20437818 Iteration 67 RMS(Cart)= 0.00004988 RMS(Int)= 0.20292099 Iteration 68 RMS(Cart)= 0.00004624 RMS(Int)= 0.20126425 Iteration 69 RMS(Cart)= 0.00004289 RMS(Int)= 0.19890482 Iteration 70 RMS(Cart)= 0.00003975 RMS(Int)= 0.04703719 Iteration 71 RMS(Cart)= 0.00017907 RMS(Int)= 0.20371749 Iteration 72 RMS(Cart)= 0.00004977 RMS(Int)= 0.20226627 Iteration 73 RMS(Cart)= 0.00004613 RMS(Int)= 0.20062449 Iteration 74 RMS(Cart)= 0.00004281 RMS(Int)= 0.19833619 Iteration 75 RMS(Cart)= 0.00003969 RMS(Int)= 0.04545750 Iteration 76 RMS(Cart)= 0.00017827 RMS(Int)= 0.20530981 Iteration 77 RMS(Cart)= 0.00004993 RMS(Int)= 0.20385887 Iteration 78 RMS(Cart)= 0.00004627 RMS(Int)= 0.20221769 Iteration 79 RMS(Cart)= 0.00004290 RMS(Int)= 0.19993467 Iteration 80 RMS(Cart)= 0.00003975 RMS(Int)= 0.04358854 Iteration 81 RMS(Cart)= 0.00017739 RMS(Int)= 0.20718180 Iteration 82 RMS(Cart)= 0.00005007 RMS(Int)= 0.20572627 Iteration 83 RMS(Cart)= 0.00004639 RMS(Int)= 0.20407418 Iteration 84 RMS(Cart)= 0.00004298 RMS(Int)= 0.20174029 Iteration 85 RMS(Cart)= 0.00003979 RMS(Int)= 0.04356418 Iteration 86 RMS(Cart)= 0.00017748 RMS(Int)= 0.20719809 Iteration 87 RMS(Cart)= 0.00004995 RMS(Int)= 0.20573940 Iteration 88 RMS(Cart)= 0.00004628 RMS(Int)= 0.20407954 Iteration 89 RMS(Cart)= 0.00004288 RMS(Int)= 0.20170707 Iteration 90 RMS(Cart)= 0.00003969 RMS(Int)= 0.04446908 Iteration 91 RMS(Cart)= 0.00017800 RMS(Int)= 0.20628637 Iteration 92 RMS(Cart)= 0.00004978 RMS(Int)= 0.20482799 Iteration 93 RMS(Cart)= 0.00004611 RMS(Int)= 0.20316911 Iteration 94 RMS(Cart)= 0.00004274 RMS(Int)= 0.20079985 Iteration 95 RMS(Cart)= 0.00003958 RMS(Int)= 0.04532321 Iteration 96 RMS(Cart)= 0.00017839 RMS(Int)= 0.20543183 Iteration 97 RMS(Cart)= 0.00004969 RMS(Int)= 0.20397587 Iteration 98 RMS(Cart)= 0.00004604 RMS(Int)= 0.20232246 Iteration 99 RMS(Cart)= 0.00004268 RMS(Int)= 0.19998130 Iteration100 RMS(Cart)= 0.00003954 RMS(Int)= 0.04553393 New curvilinear step not converged. ITry=10 IFail=1 DXMaxC= 3.22D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01242929 RMS(Int)= 0.21329021 XScale= 0.28043366 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00248586 RMS(Int)= 0.21551594 XScale= 0.28019813 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00049717 RMS(Int)= 0.21600392 XScale= 0.28010763 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00009943 RMS(Int)= 0.21610316 XScale= 0.28008785 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.21612282 XScale= 0.28008413 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.21612233 XScale= 0.28008849 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.07022253 XScale=************ RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.07022088 XScale=************ RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.07021520 XScale=************ RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.21611194 XScale= 0.28010070 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.21611194 XScale= 0.28010070 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.07021053 XScale=************ RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.07019341 XScale=************ RedQX1 iteration 9 Try 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.21599665 XScale= 0.28023425 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.21599665 XScale= 0.28023425 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.07018233 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49323 0.04777 0.00081 0.08783 0.00000 2.49323 R2 2.06409 0.00390 -0.00005 0.00223 0.00000 2.06409 R3 2.84290 -0.00321 -0.00010 -0.00405 0.00000 2.84290 R4 2.74033 0.01062 0.00022 0.02264 0.00000 2.74033 R5 2.05134 0.00644 0.00000 0.00664 0.00000 2.05134 R6 2.99581 -0.03174 0.00014 -0.02601 0.00000 2.99581 R7 3.57525 -0.04037 -0.00397 -0.23503 -0.00001 3.57524 R8 2.04391 -0.00013 0.00010 0.00333 0.00000 2.04391 R9 2.83935 0.00367 0.00000 0.00531 0.00000 2.83935 R10 2.92953 -0.05342 -0.00072 -0.07055 0.00000 2.92953 R11 2.09095 -0.00667 0.00005 -0.00421 0.00000 2.09095 R12 2.79083 -0.04564 -0.00084 -0.06774 0.00000 2.79083 R13 3.05723 -0.02909 -0.00026 -0.04019 0.00000 3.05723 R14 2.07765 -0.00079 0.00019 0.00598 0.00000 2.07765 R15 2.91605 -0.06788 -0.00231 -0.16227 -0.00001 2.91605 R16 3.20482 -0.05558 -0.00345 -0.22169 -0.00001 3.20481 R17 2.10790 -0.00318 0.00020 0.00384 0.00000 2.10790 R18 2.97152 -0.00783 -0.00002 -0.00915 0.00000 2.97152 R19 2.06796 0.00444 0.00029 0.01430 0.00000 2.06796 R20 2.06060 0.00330 0.00024 0.01130 0.00000 2.06060 R21 2.89331 0.01246 -0.00013 0.01201 0.00000 2.89331 R22 2.04016 0.00474 0.00021 0.01178 0.00000 2.04016 R23 2.04238 0.00374 0.00019 0.01017 0.00000 2.04238 R24 2.20982 -0.02615 -0.00008 -0.02900 0.00000 2.20981 R25 2.12971 -0.00631 0.00019 -0.00008 0.00000 2.12971 A1 1.94389 0.01241 0.00120 0.07487 0.00000 1.94389 A2 1.97859 -0.00659 -0.00013 -0.00969 0.00000 1.97859 A3 2.00572 0.00562 0.00082 0.04426 0.00000 2.00573 A4 2.10147 -0.00975 -0.00043 -0.02871 0.00000 2.10147 A5 2.00905 0.01793 0.00140 0.08134 0.00000 2.00906 A6 2.11909 -0.00566 -0.00055 -0.02745 0.00000 2.11909 A7 2.10756 0.00137 0.00010 -0.00240 0.00000 2.10756 A8 1.60055 0.01280 0.00116 0.07028 0.00000 1.60056 A9 2.06813 -0.00345 -0.00028 -0.01157 0.00000 2.06813 A10 1.56186 0.00101 0.00093 0.04644 0.00000 1.56186 A11 2.04948 -0.00191 -0.00039 -0.01984 0.00000 2.04948 A12 1.87151 -0.00256 -0.00050 -0.02343 0.00000 1.87151 A13 1.99463 0.00073 -0.00054 -0.02009 0.00000 1.99463 A14 1.70585 0.01020 0.00206 0.10000 0.00000 1.70586 A15 1.93423 -0.00326 -0.00025 -0.00654 0.00000 1.93423 A16 1.82607 -0.00339 -0.00097 -0.03809 0.00000 1.82607 A17 2.04502 -0.00034 0.00025 0.00034 0.00000 2.04502 A18 1.92199 -0.00224 -0.00027 -0.02095 0.00000 1.92199 A19 1.94695 -0.00713 -0.00091 -0.03926 0.00000 1.94695 A20 1.87357 0.00956 0.00030 0.02352 0.00000 1.87357 A21 2.01066 -0.00404 -0.00016 -0.01550 0.00000 2.01066 A22 1.80161 0.00730 0.00183 0.07836 0.00000 1.80161 A23 1.89784 -0.00122 -0.00054 -0.02653 0.00000 1.89784 A24 1.92158 -0.00311 -0.00027 -0.00922 0.00000 1.92158 A25 2.00311 -0.00097 0.00113 0.02546 0.00000 2.00311 A26 1.89234 -0.00522 0.00132 0.03971 0.00000 1.89234 A27 2.00176 0.00131 0.00013 0.00041 0.00000 2.00176 A28 1.91405 -0.00293 0.00017 0.00985 0.00000 1.91405 A29 1.81306 0.00331 -0.00036 -0.01325 0.00000 1.81305 A30 1.85793 0.00227 -0.00016 -0.00450 0.00000 1.85793 A31 1.90846 -0.01214 -0.00049 -0.03297 0.00000 1.90846 A32 1.97181 0.00844 0.00075 0.04245 0.00000 1.97181 A33 1.90939 -0.00355 -0.00016 -0.01003 0.00000 1.90939 A34 1.91887 0.00053 0.00005 0.00134 0.00000 1.91887 A35 1.83020 0.00703 0.00073 0.04048 0.00000 1.83020 A36 1.91642 -0.00059 -0.00013 -0.00857 0.00000 1.91642 A37 1.90559 0.00394 -0.00003 0.00369 0.00000 1.90559 A38 1.98092 -0.00708 -0.00044 -0.02497 0.00000 1.98092 A39 1.96144 -0.00130 -0.00032 -0.01177 0.00000 1.96144 A40 1.85369 -0.00259 -0.00030 -0.01748 0.00000 1.85369 A41 1.86947 -0.00399 -0.00036 -0.02271 0.00000 1.86947 A42 1.93098 0.00637 0.00055 0.03148 0.00000 1.93098 A43 1.94753 0.00097 0.00032 0.01447 0.00000 1.94753 A44 1.89670 0.00011 0.00006 0.00335 0.00000 1.89670 A45 1.71465 0.01805 -0.00070 0.01845 0.00000 1.71465 A46 1.42693 0.02552 0.00215 0.14742 0.00001 1.42694 A47 2.16425 -0.01272 -0.00117 -0.08085 0.00000 2.16425 A48 3.14158 0.04457 0.00575 0.16965 0.00001 3.14159 A49 1.35403 0.00043 0.00320 0.04456 0.00000 1.35403 A50 1.78757 -0.01641 0.00066 -0.10539 0.00000 1.78756 D1 2.53430 0.00344 0.00074 0.04150 0.00000 2.53430 D2 -0.94824 0.01029 0.00193 0.11425 0.00001 -0.94824 D3 0.24003 -0.01000 -0.00140 -0.08144 0.00000 0.24003 D4 3.04068 -0.00315 -0.00021 -0.00868 0.00000 3.04068 D5 -0.97039 0.00585 0.00037 0.02344 0.00000 -0.97039 D6 -3.05942 0.00419 0.00037 0.02175 0.00000 -3.05942 D7 1.11159 -0.00613 -0.00039 -0.02560 0.00000 1.11159 D8 3.04942 -0.01116 -0.00201 -0.11797 -0.00001 3.04941 D9 0.96039 -0.01282 -0.00201 -0.11966 -0.00001 0.96039 D10 -1.15178 -0.02314 -0.00278 -0.16701 -0.00001 -1.15179 D11 0.43773 0.01360 0.00218 0.12713 0.00001 0.43773 D12 -1.14038 0.00476 0.00040 0.03131 0.00000 -1.14038 D13 -3.07232 0.00098 0.00036 0.01972 0.00000 -3.07232 D14 -2.34119 0.00177 0.00053 0.02850 0.00000 -2.34118 D15 2.36389 -0.00707 -0.00125 -0.06732 0.00000 2.36389 D16 0.43196 -0.01085 -0.00129 -0.07892 0.00000 0.43195 D17 -0.37542 -0.01457 -0.00170 -0.10289 0.00000 -0.37542 D18 1.54322 -0.01281 -0.00188 -0.09957 0.00000 1.54322 D19 -2.73228 -0.01146 -0.00127 -0.07683 0.00000 -2.73228 D20 1.22469 0.00094 0.00020 0.00651 0.00000 1.22469 D21 -3.13985 0.00269 0.00002 0.00983 0.00000 -3.13985 D22 -1.13217 0.00404 0.00063 0.03257 0.00000 -1.13217 D23 3.13082 -0.00175 0.00008 0.00178 0.00000 3.13082 D24 -1.23372 0.00000 -0.00010 0.00510 0.00000 -1.23372 D25 0.77396 0.00135 0.00051 0.02784 0.00000 0.77397 D26 0.91444 0.00480 0.00026 0.01387 0.00000 0.91445 D27 -1.19928 -0.00058 -0.00003 -0.00649 0.00000 -1.19928 D28 3.05934 0.00244 0.00021 0.00889 0.00000 3.05934 D29 -1.19309 0.00331 0.00012 0.01439 0.00000 -1.19309 D30 2.97637 -0.00207 -0.00017 -0.00597 0.00000 2.97637 D31 0.95180 0.00095 0.00008 0.00941 0.00000 0.95180 D32 3.01921 0.00539 0.00029 0.02295 0.00000 3.01921 D33 0.90548 0.00001 0.00000 0.00259 0.00000 0.90548 D34 -1.11908 0.00303 0.00024 0.01797 0.00000 -1.11908 D35 1.68069 0.01468 0.00243 0.11752 0.00001 1.68069 D36 -0.28105 0.00428 0.00055 0.03117 0.00000 -0.28105 D37 -2.42811 0.00375 0.00079 0.03566 0.00000 -2.42811 D38 -0.16392 0.00434 0.00076 0.02947 0.00000 -0.16392 D39 -2.12566 -0.00607 -0.00111 -0.05689 0.00000 -2.12566 D40 2.01047 -0.00660 -0.00088 -0.05239 0.00000 2.01047 D41 -2.29756 0.01006 0.00171 0.08566 0.00000 -2.29756 D42 2.02389 -0.00034 -0.00017 -0.00070 0.00000 2.02389 D43 -0.12317 -0.00088 0.00007 0.00380 0.00000 -0.12317 D44 -2.07466 -0.00500 -0.00103 -0.01423 0.00000 -2.07466 D45 -0.02091 -0.00147 -0.00114 -0.01027 0.00000 -0.02091 D46 2.19118 -0.00544 -0.00163 -0.04724 0.00000 2.19118 D47 0.27278 -0.00727 0.00015 -0.02504 0.00000 0.27278 D48 2.27937 0.00467 0.00109 0.02763 0.00000 2.27937 D49 -1.96348 0.00423 0.00145 0.04469 0.00000 -1.96348 D50 0.95479 0.00355 0.00023 0.01501 0.00000 0.95479 D51 3.07479 0.00229 0.00041 0.02450 0.00000 3.07479 D52 -1.07303 0.00688 0.00094 0.05406 0.00000 -1.07303 D53 -1.10387 0.00401 0.00026 0.01186 0.00000 -1.10387 D54 1.01613 0.00275 0.00044 0.02135 0.00000 1.01613 D55 -3.13169 0.00734 0.00097 0.05091 0.00000 -3.13169 D56 -3.12736 0.00297 0.00006 0.00563 0.00000 -3.12736 D57 -1.00736 0.00172 0.00024 0.01513 0.00000 -1.00736 D58 1.12801 0.00631 0.00077 0.04469 0.00000 1.12801 D59 0.16315 -0.00033 0.00111 -0.00029 0.00000 0.16315 D60 -2.97844 -0.00979 -0.00452 -0.03631 0.00000 -2.97844 D61 -1.24247 -0.01233 -0.00226 -0.06345 0.00000 -1.24247 D62 -0.25507 0.00183 -0.00078 0.00945 0.00000 -0.25507 D63 -0.04336 0.00000 -0.54822 0.02142 -0.00082 -0.04418 D64 1.89416 -0.01423 -0.00178 -0.07517 0.00000 1.89415 D65 0.93427 0.00303 0.00042 0.02868 0.00000 0.93427 D66 3.04010 0.00038 0.00020 0.01262 0.00000 3.04010 D67 -1.10762 -0.00359 0.00014 0.00771 0.00000 -1.10762 D68 3.07887 0.00016 0.00012 0.00433 0.00000 3.07887 D69 -1.09849 -0.00249 -0.00010 -0.01173 0.00000 -1.09849 D70 1.03698 -0.00646 -0.00016 -0.01665 0.00000 1.03698 D71 -1.13869 0.00016 0.00006 0.00320 0.00000 -1.13869 D72 0.96714 -0.00249 -0.00016 -0.01286 0.00000 0.96714 D73 3.10261 -0.00646 -0.00022 -0.01777 0.00000 3.10261 D74 0.11827 -0.00293 -0.00025 -0.01511 0.00000 0.11827 D75 2.18707 -0.00276 -0.00047 -0.02367 0.00000 2.18706 D76 -1.98209 0.00243 0.00021 0.01212 0.00000 -1.98209 D77 -1.92623 -0.00439 -0.00044 -0.02655 0.00000 -1.92623 D78 0.14257 -0.00421 -0.00066 -0.03512 0.00000 0.14257 D79 2.25660 0.00098 0.00002 0.00068 0.00000 2.25660 D80 2.21289 -0.00162 0.00004 -0.00086 0.00000 2.21289 D81 -2.00150 -0.00145 -0.00017 -0.00942 0.00000 -2.00150 D82 0.11253 0.00374 0.00050 0.02637 0.00000 0.11253 Item Value Threshold Converged? Maximum Force 0.067875 0.000450 NO RMS Force 0.013431 0.000300 NO Maximum Displacement 0.000015 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-4.270437D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925234 -0.757972 -0.495672 2 6 0 -1.922313 -0.141699 0.100210 3 6 0 -2.108880 1.175779 0.676658 4 6 0 -3.544298 1.660637 1.143254 5 6 0 -4.684750 0.922631 0.501160 6 1 0 -1.106346 -0.785731 0.412896 7 1 0 -2.579507 -1.352397 -1.344305 8 8 0 -3.489217 1.111935 2.592094 9 8 0 -5.173813 -0.174086 1.360866 10 6 0 -4.091725 0.145890 -0.788151 11 1 0 -4.933006 -0.451939 -1.211332 12 6 0 -3.510737 1.194154 -1.806102 13 1 0 -3.052121 0.667231 -2.648453 14 1 0 -4.308653 1.843840 -2.167012 15 6 0 -2.423494 1.938189 -1.026035 16 6 0 -4.570610 0.063621 2.927951 17 1 0 -4.154682 0.227528 4.008505 18 1 0 -5.664858 0.303913 3.050392 19 1 0 -5.539560 1.547668 0.205506 20 1 0 -3.601149 2.765577 1.156587 21 1 0 -1.482042 1.897847 -1.552907 22 1 0 -2.686809 2.974244 -0.866841 23 1 0 -1.250743 1.680082 1.099883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319362 0.000000 3 C 2.404201 1.450120 0.000000 4 C 2.986467 2.639544 1.585315 0.000000 5 C 2.629448 2.987409 2.594223 1.502521 0.000000 6 H 2.033377 1.085520 2.218596 3.530121 3.966266 7 H 1.092267 1.996075 3.270697 4.024568 3.607429 8 O 3.653618 3.199417 2.361843 1.550240 2.416017 9 O 2.973846 3.487486 3.418200 2.463511 1.476842 10 C 1.504397 2.361830 2.671706 2.514848 1.617816 11 H 2.153364 3.298585 3.766917 3.454789 2.209910 12 C 2.422981 2.818087 2.851252 2.986208 2.602978 13 H 2.584913 3.079932 3.493521 3.950460 3.556792 14 H 3.387721 3.844123 3.656743 3.402303 2.847669 15 C 2.793262 2.417756 1.891935 2.457449 2.911523 16 C 3.886318 3.879659 3.516437 2.605555 2.576866 17 H 4.771830 4.516035 4.023145 3.261293 3.614638 18 H 4.605182 4.786312 4.363455 3.158267 2.800358 19 H 3.555605 3.993685 3.482794 2.207534 1.099447 20 H 3.949963 3.519470 2.232634 1.106481 2.236118 21 H 3.202175 2.662026 2.425957 3.402713 3.927796 22 H 3.758197 3.350931 2.439440 2.549771 3.173690 23 H 3.360627 2.183858 1.081591 2.294047 3.567156 6 7 8 9 10 6 H 0.000000 7 H 2.362006 0.000000 8 O 3.745412 4.732414 0.000000 9 O 4.221025 3.928968 2.451048 0.000000 10 C 3.350063 2.200222 3.566835 2.427256 0.000000 11 H 4.170475 2.523384 4.358472 2.598344 1.115454 12 C 3.824264 2.750522 4.399017 3.829829 1.572460 13 H 3.907557 2.450116 5.277513 4.613462 2.193923 14 H 4.881122 3.725953 4.884286 4.155292 2.198033 15 C 3.350395 3.309622 3.861259 4.209900 2.460065 16 C 4.364405 4.921562 1.543105 1.695912 3.747735 17 H 4.821561 5.799131 1.797565 2.865295 4.797764 18 H 5.378080 5.619263 2.365660 1.823213 4.151401 19 H 5.014096 4.424275 3.176408 2.105484 2.246901 20 H 4.403284 4.925030 2.192656 3.340153 3.299307 21 H 3.347704 3.436864 4.671985 5.139276 3.234912 22 H 4.274693 4.354229 4.009524 4.589101 3.159045 23 H 2.563793 4.115288 2.749591 4.347014 3.740266 11 12 13 14 15 11 H 0.000000 12 C 2.255266 0.000000 13 H 2.618318 1.094317 0.000000 14 H 2.563931 1.090422 1.787475 0.000000 15 C 3.470548 1.531075 2.154703 2.205574 0.000000 16 C 4.186980 4.981235 5.810890 5.403374 4.874230 17 H 5.321106 5.929477 6.761958 6.385389 5.591956 18 H 4.389671 5.386864 6.279747 5.606422 5.458439 19 H 2.524633 2.878831 3.886851 2.689181 3.373288 20 H 4.211092 3.354858 4.379819 3.520862 2.614437 21 H 4.188953 2.162151 2.275914 2.893056 1.079608 22 H 4.111302 2.174807 2.937669 2.366144 1.080780 23 H 4.842137 3.713279 4.280286 4.477749 2.441616 16 17 18 19 20 16 C 0.000000 17 H 1.169383 0.000000 18 H 1.126992 1.790097 0.000000 19 H 3.248533 4.257165 3.107410 0.000000 20 H 3.373151 3.857658 3.728965 2.478970 0.000000 21 H 5.742972 6.392361 6.420821 4.436000 3.547524 22 H 5.140124 5.785162 5.598585 3.365001 2.230206 23 H 4.120230 4.359227 5.018240 4.383080 2.589579 21 22 23 21 H 0.000000 22 H 1.755215 0.000000 23 H 2.671744 2.757742 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960423 -0.552350 1.465141 2 6 0 0.902341 0.764231 1.402249 3 6 0 0.453107 1.421999 0.190482 4 6 0 -0.503224 0.675743 -0.830182 5 6 0 -0.473511 -0.822604 -0.722275 6 1 0 0.881337 1.270788 2.362100 7 1 0 1.803011 -0.884996 2.075420 8 8 0 -1.853756 1.087598 -0.190119 9 8 0 -1.576127 -1.327799 0.120388 10 6 0 0.848705 -1.219351 0.121325 11 1 0 0.818908 -2.326591 0.253111 12 6 0 2.126758 -0.727353 -0.651429 13 1 0 3.017608 -0.937943 -0.051789 14 1 0 2.199445 -1.237122 -1.612612 15 6 0 1.951041 0.788487 -0.776096 16 6 0 -2.719872 -0.089386 0.305586 17 1 0 -3.508519 0.764538 0.433285 18 1 0 -3.252445 -0.811137 -0.376728 19 1 0 -0.486005 -1.361336 -1.680604 20 1 0 -0.413689 1.111225 -1.843415 21 1 0 2.809513 1.305369 -0.374333 22 1 0 1.816087 1.089803 -1.805213 23 1 0 0.479206 2.502510 0.149819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999287 1.0616918 0.9608567 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 380.1498438801 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 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) = 0.130921346655 A.U. after 6 cycles NFock= 5 Conv=0.53D-08 -V/T= 1.0035 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 -0.015192160 0.021685686 -0.056993779 2 6 0.022906063 -0.022167686 0.071436158 3 6 -0.044958433 0.061590932 -0.084066316 4 6 0.042375155 -0.038277943 0.064241266 5 6 0.010987173 -0.056824713 -0.016391117 6 1 0.017033082 0.009200470 -0.003153090 7 1 -0.017487973 -0.029028790 0.008183815 8 8 -0.064439454 -0.018195341 -0.032220723 9 8 0.050664390 0.011470226 0.033085124 10 6 -0.028461585 -0.000153149 0.004022045 11 1 0.001217778 0.004549184 -0.000471502 12 6 0.002066140 -0.006854668 0.032677218 13 1 -0.002479699 -0.001009010 -0.006492911 14 1 -0.000866598 0.003270762 -0.002179381 15 6 0.011054516 -0.003448863 0.027676120 16 6 -0.002057961 0.114652285 -0.054985138 17 1 0.006720155 -0.056479382 -0.022320385 18 1 0.010737827 0.013607169 0.011185417 19 1 -0.002683797 -0.003035490 0.004290652 20 1 -0.002350802 -0.006889384 0.007615965 21 1 0.007370772 -0.001624154 0.003573134 22 1 0.001131002 0.003298877 0.005760113 23 1 -0.003285590 0.000662982 0.005527314 ------------------------------------------------------------------- Cartesian Forces: Max 0.114652285 RMS 0.031494005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067863667 RMS 0.013427833 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 DE= -4.27D-06 DEPred=-4.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-04 DXNew= 2.4000D+00 2.4672D-03 Trust test= 1.00D+00 RLast= 8.22D-04 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00383 0.00682 0.00786 0.00959 Eigenvalues --- 0.01074 0.01988 0.02113 0.02980 0.03203 Eigenvalues --- 0.03463 0.04032 0.04219 0.04600 0.04834 Eigenvalues --- 0.04935 0.05185 0.05362 0.06073 0.06290 Eigenvalues --- 0.06940 0.07040 0.07503 0.07867 0.08202 Eigenvalues --- 0.08526 0.09122 0.09469 0.09761 0.09996 Eigenvalues --- 0.10564 0.10897 0.12278 0.13511 0.13936 Eigenvalues --- 0.15051 0.16442 0.17661 0.18224 0.20158 Eigenvalues --- 0.25237 0.26993 0.27892 0.28748 0.29725 Eigenvalues --- 0.30738 0.31450 0.31467 0.33359 0.35564 Eigenvalues --- 0.37039 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37264 0.37407 Eigenvalues --- 0.38458 0.39655 0.51784 RFO step: Lambda=-9.52303523D-02 EMin= 5.62599029D-04 Quartic linear search produced a step of 2.00000. SLEqS3 Cycle: 74 Max:0.142773 RMS: 22407.2 Conv:0.119061 Iteration 1 RMS(Cart)= 0.00573609 RMS(Int)= 0.25260051 Iteration 2 RMS(Cart)= 0.00493721 RMS(Int)= 0.24782688 New curvilinear step failed, DQL= 3.18D+00 SP=-1.86D-01. ITry= 1 IFail=1 DXMaxC= 5.30D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.128286 RMS: 20087.6 Conv:0.106735 Iteration 1 RMS(Cart)= 0.00525585 RMS(Int)= 0.25196732 Iteration 2 RMS(Cart)= 0.00424858 RMS(Int)= 0.24776890 New curvilinear step failed, DQL= 3.17D+00 SP=-2.36D-01. ITry= 2 IFail=1 DXMaxC= 4.68D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.114195 RMS: 17768.0 Conv:0.944102E-01 Iteration 1 RMS(Cart)= 0.00472585 RMS(Int)= 0.25143546 Iteration 2 RMS(Cart)= 0.00354898 RMS(Int)= 0.24786305 New curvilinear step failed, DQL= 3.17D+00 SP=-2.91D-01. ITry= 3 IFail=1 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 74 Max:0.893993E-01 RMS: 15448.4 Conv:0.820851E-01 Iteration 1 RMS(Cart)= 0.00413150 RMS(Int)= 0.25100860 Iteration 2 RMS(Cart)= 0.00293264 RMS(Int)= 0.24789792 New curvilinear step failed, DQL= 3.16D+00 SP=-3.55D-01. ITry= 4 IFail=1 DXMaxC= 3.47D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 74 Max:0.776938E-01 RMS: 13128.8 Conv:0.697599E-01 Iteration 1 RMS(Cart)= 0.00353981 RMS(Int)= 0.25068240 Iteration 2 RMS(Cart)= 0.00238383 RMS(Int)= 0.24794764 Iteration 3 RMS(Cart)= 0.00213860 RMS(Int)= 0.11363710 Iteration 4 RMS(Cart)= 0.00196693 RMS(Int)= 0.14232020 Iteration 5 RMS(Cart)= 0.00185173 RMS(Int)= 0.10706291 Iteration 6 RMS(Cart)= 0.00165769 RMS(Int)= 0.14763758 Iteration 7 RMS(Cart)= 0.00156998 RMS(Int)= 0.10077967 Iteration 8 RMS(Cart)= 0.00142100 RMS(Int)= 0.15321068 Iteration 9 RMS(Cart)= 0.00134839 RMS(Int)= 0.06520822 Iteration 10 RMS(Cart)= 0.00130220 RMS(Int)= 0.18912101 Iteration 11 RMS(Cart)= 0.00114475 RMS(Int)= 0.18701979 Iteration 12 RMS(Cart)= 0.00105813 RMS(Int)= 0.17958472 New curvilinear step failed, DQL= 3.14D+00 SP=-7.37D-01. ITry= 5 IFail=1 DXMaxC= 9.82D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 74 Max:0.646982E-01 RMS: 10809.2 Conv:0.574348E-01 Iteration 1 RMS(Cart)= 0.00294998 RMS(Int)= 0.25045743 Iteration 2 RMS(Cart)= 0.00189432 RMS(Int)= 0.24802090 Iteration 3 RMS(Cart)= 0.00171861 RMS(Int)= 0.23504298 New curvilinear step failed, DQL= 3.14D+00 SP=-5.51D-01. ITry= 6 IFail=1 DXMaxC= 3.17D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 74 Max:0.521890E-01 RMS: 8489.64 Conv:0.451096E-01 Iteration 1 RMS(Cart)= 0.00235981 RMS(Int)= 0.25033406 Iteration 2 RMS(Cart)= 0.00145467 RMS(Int)= 0.24812125 Iteration 3 RMS(Cart)= 0.00133206 RMS(Int)= 0.24087799 New curvilinear step failed, DQL= 3.14D+00 SP=-6.50D-01. ITry= 7 IFail=1 DXMaxC= 2.49D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.406752E-01 RMS: 6170.05 Conv:0.327845E-01 New curvilinear step failed, DQL= 3.13D+00 SP=-3.67D-03. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.286502E-01 RMS: 3850.45 Conv:0.204593E-01 New curvilinear step failed, DQL= 3.13D+00 SP=-1.93D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.137197E-01 RMS: 1530.86 Conv:0.813419E-02 New curvilinear step failed, DQL= 3.14D+00 SP=-2.83D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01220033 RMS(Int)= 0.25797309 XScale= 0.22092039 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00244007 RMS(Int)= 0.25985482 XScale= 0.22073224 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00048801 RMS(Int)= 0.26026596 XScale= 0.22066169 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00009760 RMS(Int)= 0.26034956 XScale= 0.22064627 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001952 RMS(Int)= 0.26036634 XScale= 0.22064314 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.26036970 XScale= 0.22064251 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.26037037 XScale= 0.22064238 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.26037050 XScale= 0.22064235 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.05532083 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49323 0.04776 0.00001 0.08885 0.00000 2.49323 R2 2.06409 0.00390 0.00000 0.00236 0.00000 2.06409 R3 2.84290 -0.00321 0.00000 -0.00411 0.00000 2.84290 R4 2.74033 0.01061 0.00000 0.02252 0.00000 2.74033 R5 2.05134 0.00644 0.00000 0.00676 0.00000 2.05134 R6 2.99581 -0.03174 0.00000 -0.02606 0.00000 2.99581 R7 3.57524 -0.04037 -0.00002 -0.23541 0.00000 3.57524 R8 2.04391 -0.00013 0.00000 0.00328 0.00000 2.04391 R9 2.83935 0.00366 0.00000 0.00474 0.00000 2.83935 R10 2.92953 -0.05342 -0.00001 -0.07074 0.00000 2.92953 R11 2.09095 -0.00667 0.00000 -0.00423 0.00000 2.09095 R12 2.79083 -0.04565 -0.00001 -0.06824 0.00000 2.79083 R13 3.05723 -0.02909 0.00000 -0.04021 0.00000 3.05723 R14 2.07765 -0.00079 0.00000 0.00596 0.00000 2.07765 R15 2.91605 -0.06786 -0.00001 -0.16258 0.00000 2.91604 R16 3.20481 -0.05557 -0.00002 -0.22112 0.00000 3.20481 R17 2.10790 -0.00318 0.00000 0.00390 0.00000 2.10790 R18 2.97152 -0.00783 0.00000 -0.00915 0.00000 2.97152 R19 2.06796 0.00444 0.00000 0.01437 0.00000 2.06796 R20 2.06060 0.00330 0.00000 0.01134 0.00000 2.06060 R21 2.89331 0.01246 0.00000 0.01200 0.00000 2.89331 R22 2.04016 0.00474 0.00000 0.01181 0.00000 2.04016 R23 2.04238 0.00374 0.00000 0.01018 0.00000 2.04238 R24 2.20981 -0.02615 0.00000 -0.02895 0.00000 2.20981 R25 2.12971 -0.00631 0.00000 -0.00001 0.00000 2.12971 A1 1.94389 0.01241 0.00001 0.07525 0.00000 1.94389 A2 1.97859 -0.00659 0.00000 -0.00981 0.00000 1.97859 A3 2.00573 0.00561 0.00000 0.04446 0.00000 2.00573 A4 2.10147 -0.00976 0.00000 -0.02892 0.00000 2.10147 A5 2.00906 0.01793 0.00001 0.08175 0.00000 2.00906 A6 2.11909 -0.00566 0.00000 -0.02759 0.00000 2.11909 A7 2.10756 0.00137 0.00000 -0.00228 0.00000 2.10756 A8 1.60056 0.01280 0.00001 0.07043 0.00000 1.60056 A9 2.06813 -0.00345 0.00000 -0.01164 0.00000 2.06813 A10 1.56186 0.00100 0.00000 0.04644 0.00000 1.56186 A11 2.04948 -0.00191 0.00000 -0.01990 0.00000 2.04948 A12 1.87151 -0.00256 0.00000 -0.02353 0.00000 1.87151 A13 1.99463 0.00073 0.00000 -0.01999 0.00000 1.99463 A14 1.70586 0.01020 0.00001 0.10050 0.00000 1.70586 A15 1.93423 -0.00326 0.00000 -0.00666 0.00000 1.93423 A16 1.82607 -0.00340 0.00000 -0.03852 0.00000 1.82607 A17 2.04502 -0.00034 0.00000 0.00034 0.00000 2.04502 A18 1.92199 -0.00224 0.00000 -0.02094 0.00000 1.92199 A19 1.94695 -0.00714 0.00000 -0.03975 0.00000 1.94695 A20 1.87357 0.00956 0.00000 0.02365 0.00000 1.87357 A21 2.01066 -0.00404 0.00000 -0.01545 0.00000 2.01066 A22 1.80161 0.00730 0.00001 0.07876 0.00000 1.80161 A23 1.89784 -0.00122 0.00000 -0.02645 0.00000 1.89784 A24 1.92158 -0.00311 0.00000 -0.00935 0.00000 1.92158 A25 2.00311 -0.00095 0.00000 0.02688 0.00000 2.00311 A26 1.89234 -0.00520 0.00000 0.04089 0.00000 1.89234 A27 2.00176 0.00131 0.00000 0.00054 0.00000 2.00176 A28 1.91405 -0.00293 0.00000 0.00981 0.00000 1.91405 A29 1.81305 0.00331 0.00000 -0.01337 0.00000 1.81305 A30 1.85793 0.00227 0.00000 -0.00453 0.00000 1.85793 A31 1.90846 -0.01214 0.00000 -0.03316 0.00000 1.90846 A32 1.97181 0.00844 0.00000 0.04271 0.00000 1.97181 A33 1.90939 -0.00355 0.00000 -0.01005 0.00000 1.90939 A34 1.91887 0.00053 0.00000 0.00133 0.00000 1.91887 A35 1.83020 0.00703 0.00000 0.04064 0.00000 1.83020 A36 1.91642 -0.00059 0.00000 -0.00858 0.00000 1.91642 A37 1.90559 0.00394 0.00000 0.00374 0.00000 1.90559 A38 1.98092 -0.00708 0.00000 -0.02514 0.00000 1.98092 A39 1.96144 -0.00130 0.00000 -0.01185 0.00000 1.96144 A40 1.85369 -0.00259 0.00000 -0.01766 0.00000 1.85369 A41 1.86947 -0.00399 0.00000 -0.02292 0.00000 1.86947 A42 1.93098 0.00637 0.00000 0.03175 0.00000 1.93098 A43 1.94753 0.00097 0.00000 0.01457 0.00000 1.94753 A44 1.89670 0.00011 0.00000 0.00342 0.00000 1.89670 A45 1.71465 0.01802 0.00000 0.01671 0.00000 1.71465 A46 1.42694 0.02544 0.00001 0.14349 0.00000 1.42694 A47 2.16425 -0.01272 -0.00001 -0.08127 0.00000 2.16425 A48 3.14159 0.04451 0.00002 0.16406 0.00000 3.14159 A49 1.35403 0.00044 0.00000 0.04569 0.00000 1.35403 A50 1.78756 -0.01641 -0.00001 -0.10456 0.00000 1.78756 D1 2.53430 0.00344 0.00000 0.04174 0.00000 2.53430 D2 -0.94824 0.01029 0.00001 0.11465 0.00000 -0.94824 D3 0.24003 -0.01000 -0.00001 -0.08171 0.00000 0.24003 D4 3.04068 -0.00315 0.00000 -0.00880 0.00000 3.04068 D5 -0.97039 0.00585 0.00000 0.02374 0.00000 -0.97039 D6 -3.05942 0.00419 0.00000 0.02203 0.00000 -3.05942 D7 1.11159 -0.00613 0.00000 -0.02553 0.00000 1.11159 D8 3.04941 -0.01116 -0.00001 -0.11827 0.00000 3.04941 D9 0.96039 -0.01282 -0.00001 -0.11999 0.00000 0.96039 D10 -1.15179 -0.02314 -0.00001 -0.16755 0.00000 -1.15179 D11 0.43773 0.01360 0.00001 0.12729 0.00000 0.43773 D12 -1.14038 0.00476 0.00000 0.03138 0.00000 -1.14038 D13 -3.07232 0.00098 0.00000 0.01981 0.00000 -3.07232 D14 -2.34118 0.00177 0.00000 0.02838 0.00000 -2.34118 D15 2.36389 -0.00706 -0.00001 -0.06753 0.00000 2.36389 D16 0.43195 -0.01085 -0.00001 -0.07910 0.00000 0.43195 D17 -0.37542 -0.01457 -0.00001 -0.10298 0.00000 -0.37542 D18 1.54322 -0.01281 -0.00001 -0.09985 0.00000 1.54322 D19 -2.73228 -0.01146 -0.00001 -0.07690 0.00000 -2.73228 D20 1.22469 0.00094 0.00000 0.00659 0.00000 1.22469 D21 -3.13985 0.00269 0.00000 0.00972 0.00000 -3.13985 D22 -1.13217 0.00404 0.00000 0.03267 0.00000 -1.13217 D23 3.13082 -0.00175 0.00000 0.00175 0.00000 3.13082 D24 -1.23372 0.00000 0.00000 0.00488 0.00000 -1.23372 D25 0.77397 0.00135 0.00000 0.02783 0.00000 0.77397 D26 0.91445 0.00480 0.00000 0.01408 0.00000 0.91445 D27 -1.19928 -0.00058 0.00000 -0.00645 0.00000 -1.19928 D28 3.05934 0.00244 0.00000 0.00904 0.00000 3.05934 D29 -1.19309 0.00331 0.00000 0.01449 0.00000 -1.19309 D30 2.97637 -0.00207 0.00000 -0.00604 0.00000 2.97637 D31 0.95180 0.00095 0.00000 0.00944 0.00000 0.95180 D32 3.01921 0.00539 0.00000 0.02312 0.00000 3.01921 D33 0.90548 0.00001 0.00000 0.00259 0.00000 0.90548 D34 -1.11908 0.00303 0.00000 0.01808 0.00000 -1.11908 D35 1.68069 0.01468 0.00001 0.11785 0.00000 1.68069 D36 -0.28105 0.00428 0.00000 0.03119 0.00000 -0.28105 D37 -2.42811 0.00375 0.00000 0.03572 0.00000 -2.42811 D38 -0.16392 0.00433 0.00000 0.02939 0.00000 -0.16392 D39 -2.12566 -0.00607 -0.00001 -0.05727 0.00000 -2.12566 D40 2.01047 -0.00660 0.00000 -0.05274 0.00000 2.01047 D41 -2.29756 0.01006 0.00001 0.08591 0.00000 -2.29756 D42 2.02389 -0.00034 0.00000 -0.00075 0.00000 2.02389 D43 -0.12317 -0.00088 0.00000 0.00378 0.00000 -0.12317 D44 -2.07466 -0.00499 0.00000 -0.01439 0.00000 -2.07466 D45 -0.02091 -0.00146 0.00000 -0.01026 0.00000 -0.02091 D46 2.19118 -0.00544 0.00000 -0.04752 0.00000 2.19118 D47 0.27278 -0.00727 0.00000 -0.02476 0.00000 0.27278 D48 2.27937 0.00467 0.00000 0.02806 0.00000 2.27937 D49 -1.96348 0.00423 0.00000 0.04521 0.00000 -1.96348 D50 0.95479 0.00355 0.00000 0.01499 0.00000 0.95479 D51 3.07479 0.00229 0.00000 0.02450 0.00000 3.07479 D52 -1.07303 0.00688 0.00000 0.05423 0.00000 -1.07303 D53 -1.10387 0.00401 0.00000 0.01214 0.00000 -1.10387 D54 1.01613 0.00276 0.00000 0.02165 0.00000 1.01613 D55 -3.13169 0.00735 0.00000 0.05139 0.00000 -3.13169 D56 -3.12736 0.00297 0.00000 0.00567 0.00000 -3.12736 D57 -1.00736 0.00172 0.00000 0.01518 0.00000 -1.00736 D58 1.12801 0.00631 0.00000 0.04492 0.00000 1.12801 D59 0.16315 -0.00034 0.00000 -0.00033 0.00000 0.16315 D60 -2.97844 -0.00975 0.00000 -0.03498 0.00000 -2.97844 D61 -1.24247 -0.01232 -0.00001 -0.06370 0.00000 -1.24247 D62 -0.25507 0.00183 0.00000 0.00936 0.00000 -0.25507 D63 -0.04418 0.00000 -0.00164 0.04834 0.00000 -0.04418 D64 1.89415 -0.01422 -0.00001 -0.07538 0.00000 1.89415 D65 0.93427 0.00303 0.00000 0.02869 0.00000 0.93427 D66 3.04010 0.00039 0.00000 0.01260 0.00000 3.04010 D67 -1.10762 -0.00359 0.00000 0.00758 0.00000 -1.10762 D68 3.07887 0.00016 0.00000 0.00432 0.00000 3.07887 D69 -1.09849 -0.00249 0.00000 -0.01176 0.00000 -1.09849 D70 1.03698 -0.00646 0.00000 -0.01679 0.00000 1.03698 D71 -1.13869 0.00016 0.00000 0.00320 0.00000 -1.13869 D72 0.96714 -0.00249 0.00000 -0.01289 0.00000 0.96714 D73 3.10261 -0.00646 0.00000 -0.01792 0.00000 3.10261 D74 0.11827 -0.00293 0.00000 -0.01514 0.00000 0.11827 D75 2.18706 -0.00276 0.00000 -0.02379 0.00000 2.18706 D76 -1.98209 0.00243 0.00000 0.01234 0.00000 -1.98209 D77 -1.92623 -0.00439 0.00000 -0.02667 0.00000 -1.92623 D78 0.14257 -0.00421 0.00000 -0.03532 0.00000 0.14257 D79 2.25660 0.00098 0.00000 0.00081 0.00000 2.25660 D80 2.21289 -0.00162 0.00000 -0.00089 0.00000 2.21289 D81 -2.00150 -0.00145 0.00000 -0.00955 0.00000 -2.00150 D82 0.11253 0.00374 0.00000 0.02659 0.00000 0.11253 Item Value Threshold Converged? Maximum Force 0.067864 0.000450 NO RMS Force 0.013428 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.875519D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925234 -0.757972 -0.495672 2 6 0 -1.922313 -0.141699 0.100210 3 6 0 -2.108880 1.175779 0.676658 4 6 0 -3.544298 1.660637 1.143254 5 6 0 -4.684750 0.922631 0.501160 6 1 0 -1.106346 -0.785731 0.412896 7 1 0 -2.579507 -1.352397 -1.344305 8 8 0 -3.489217 1.111935 2.592094 9 8 0 -5.173813 -0.174086 1.360866 10 6 0 -4.091725 0.145890 -0.788151 11 1 0 -4.933006 -0.451939 -1.211332 12 6 0 -3.510737 1.194154 -1.806102 13 1 0 -3.052121 0.667231 -2.648453 14 1 0 -4.308653 1.843840 -2.167012 15 6 0 -2.423494 1.938189 -1.026035 16 6 0 -4.570610 0.063621 2.927951 17 1 0 -4.154682 0.227528 4.008505 18 1 0 -5.664858 0.303913 3.050392 19 1 0 -5.539560 1.547668 0.205506 20 1 0 -3.601149 2.765577 1.156587 21 1 0 -1.482042 1.897847 -1.552907 22 1 0 -2.686809 2.974244 -0.866841 23 1 0 -1.250743 1.680082 1.099883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319362 0.000000 3 C 2.404201 1.450120 0.000000 4 C 2.986467 2.639544 1.585315 0.000000 5 C 2.629448 2.987409 2.594223 1.502521 0.000000 6 H 2.033377 1.085520 2.218596 3.530121 3.966266 7 H 1.092267 1.996075 3.270697 4.024568 3.607429 8 O 3.653618 3.199417 2.361843 1.550240 2.416017 9 O 2.973846 3.487486 3.418200 2.463511 1.476842 10 C 1.504397 2.361830 2.671706 2.514848 1.617816 11 H 2.153364 3.298585 3.766917 3.454789 2.209910 12 C 2.422981 2.818087 2.851252 2.986208 2.602978 13 H 2.584913 3.079932 3.493521 3.950460 3.556792 14 H 3.387721 3.844123 3.656743 3.402303 2.847669 15 C 2.793262 2.417756 1.891935 2.457448 2.911523 16 C 3.886319 3.879659 3.516437 2.605555 2.576866 17 H 4.771830 4.516035 4.023145 3.261293 3.614638 18 H 4.605182 4.786312 4.363455 3.158267 2.800358 19 H 3.555605 3.993685 3.482794 2.207534 1.099447 20 H 3.949963 3.519470 2.232634 1.106481 2.236118 21 H 3.202175 2.662026 2.425957 3.402713 3.927796 22 H 3.758197 3.350931 2.439440 2.549771 3.173690 23 H 3.360627 2.183858 1.081591 2.294047 3.567156 6 7 8 9 10 6 H 0.000000 7 H 2.362006 0.000000 8 O 3.745412 4.732414 0.000000 9 O 4.221025 3.928968 2.451048 0.000000 10 C 3.350063 2.200222 3.566835 2.427256 0.000000 11 H 4.170476 2.523384 4.358472 2.598344 1.115454 12 C 3.824264 2.750522 4.399017 3.829829 1.572460 13 H 3.907557 2.450116 5.277513 4.613462 2.193923 14 H 4.881122 3.725953 4.884286 4.155292 2.198033 15 C 3.350395 3.309622 3.861259 4.209900 2.460065 16 C 4.364405 4.921562 1.543105 1.695912 3.747735 17 H 4.821561 5.799131 1.797565 2.865295 4.797764 18 H 5.378080 5.619263 2.365660 1.823213 4.151401 19 H 5.014096 4.424275 3.176408 2.105484 2.246901 20 H 4.403284 4.925030 2.192656 3.340153 3.299307 21 H 3.347704 3.436864 4.671985 5.139276 3.234912 22 H 4.274693 4.354229 4.009524 4.589101 3.159045 23 H 2.563793 4.115288 2.749591 4.347014 3.740266 11 12 13 14 15 11 H 0.000000 12 C 2.255266 0.000000 13 H 2.618318 1.094317 0.000000 14 H 2.563931 1.090422 1.787475 0.000000 15 C 3.470548 1.531075 2.154703 2.205574 0.000000 16 C 4.186980 4.981235 5.810890 5.403374 4.874230 17 H 5.321106 5.929477 6.761958 6.385389 5.591956 18 H 4.389671 5.386864 6.279747 5.606422 5.458439 19 H 2.524633 2.878831 3.886851 2.689181 3.373288 20 H 4.211092 3.354858 4.379819 3.520862 2.614437 21 H 4.188953 2.162151 2.275914 2.893056 1.079608 22 H 4.111302 2.174807 2.937669 2.366144 1.080780 23 H 4.842137 3.713279 4.280286 4.477748 2.441616 16 17 18 19 20 16 C 0.000000 17 H 1.169383 0.000000 18 H 1.126992 1.790097 0.000000 19 H 3.248533 4.257165 3.107410 0.000000 20 H 3.373151 3.857658 3.728965 2.478970 0.000000 21 H 5.742972 6.392361 6.420821 4.436000 3.547524 22 H 5.140124 5.785162 5.598585 3.365001 2.230206 23 H 4.120230 4.359227 5.018240 4.383080 2.589579 21 22 23 21 H 0.000000 22 H 1.755215 0.000000 23 H 2.671743 2.757742 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960423 -0.552351 1.465141 2 6 0 0.902341 0.764231 1.402249 3 6 0 0.453107 1.421999 0.190482 4 6 0 -0.503224 0.675743 -0.830182 5 6 0 -0.473511 -0.822604 -0.722275 6 1 0 0.881337 1.270788 2.362100 7 1 0 1.803011 -0.884996 2.075420 8 8 0 -1.853756 1.087598 -0.190119 9 8 0 -1.576127 -1.327799 0.120388 10 6 0 0.848705 -1.219351 0.121325 11 1 0 0.818908 -2.326591 0.253111 12 6 0 2.126758 -0.727353 -0.651429 13 1 0 3.017608 -0.937943 -0.051789 14 1 0 2.199445 -1.237122 -1.612612 15 6 0 1.951041 0.788487 -0.776096 16 6 0 -2.719872 -0.089386 0.305586 17 1 0 -3.508519 0.764538 0.433285 18 1 0 -3.252445 -0.811137 -0.376728 19 1 0 -0.486005 -1.361336 -1.680604 20 1 0 -0.413689 1.111225 -1.843415 21 1 0 2.809513 1.305369 -0.374333 22 1 0 1.816087 1.089803 -1.805213 23 1 0 0.479206 2.502510 0.149819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999288 1.0616918 0.9608567 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 380.1498449749 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_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) = 0.130921297926 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 1.0035 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 -0.015192132 0.021685695 -0.056993756 2 6 0.022906037 -0.022167696 0.071436136 3 6 -0.044958430 0.061590921 -0.084066304 4 6 0.042375145 -0.038277937 0.064241256 5 6 0.010987171 -0.056824692 -0.016391114 6 1 0.017033075 0.009200468 -0.003153093 7 1 -0.017487971 -0.029028782 0.008183818 8 8 -0.064439432 -0.018195330 -0.032220713 9 8 0.050664383 0.011470201 0.033085113 10 6 -0.028461580 -0.000153150 0.004022048 11 1 0.001217780 0.004549184 -0.000471503 12 6 0.002066140 -0.006854666 0.032677210 13 1 -0.002479699 -0.001009009 -0.006492909 14 1 -0.000866597 0.003270760 -0.002179381 15 6 0.011054516 -0.003448865 0.027676120 16 6 -0.002057972 0.114652275 -0.054985129 17 1 0.006720159 -0.056479378 -0.022320389 18 1 0.010737823 0.013607168 0.011185420 19 1 -0.002683797 -0.003035489 0.004290651 20 1 -0.002350801 -0.006889382 0.007615964 21 1 0.007370769 -0.001624154 0.003573132 22 1 0.001131002 0.003298877 0.005760109 23 1 -0.003285589 0.000662981 0.005527316 ------------------------------------------------------------------- Cartesian Forces: Max 0.114652275 RMS 0.031493999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067883341 RMS 0.013431799 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 DE= -4.87D-08 DEPred=-4.88D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.55D-07 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.00383 0.00682 0.00786 0.00959 Eigenvalues --- 0.01074 0.01988 0.02113 0.02980 0.03203 Eigenvalues --- 0.03463 0.04032 0.04219 0.04600 0.04834 Eigenvalues --- 0.04935 0.05185 0.05362 0.06074 0.06290 Eigenvalues --- 0.06940 0.07040 0.07503 0.07867 0.08202 Eigenvalues --- 0.08527 0.09122 0.09469 0.09761 0.09996 Eigenvalues --- 0.10565 0.10899 0.12281 0.13511 0.13938 Eigenvalues --- 0.15051 0.16443 0.17681 0.18224 0.20158 Eigenvalues --- 0.25243 0.26995 0.27895 0.28754 0.29726 Eigenvalues --- 0.30777 0.31450 0.31467 0.33463 0.35595 Eigenvalues --- 0.37047 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37266 0.37409 Eigenvalues --- 0.38460 0.39698 0.51782 RFO step: Lambda=-9.53467856D-02 EMin= 5.58637715D-04 Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 74 Max:0.140535 RMS: 4020.47 Conv:0.213626E-01 Iteration 1 RMS(Cart)= 0.00575636 RMS(Int)= 0.25483598 Iteration 2 RMS(Cart)= 0.00506300 RMS(Int)= 0.24945914 Iteration 3 RMS(Cart)= 0.00433807 RMS(Int)= 0.04276097 Iteration 4 RMS(Cart)= 0.00161493 RMS(Int)= 0.25125072 Iteration 5 RMS(Cart)= 0.00359265 RMS(Int)= 0.24836260 Iteration 6 RMS(Cart)= 0.00312090 RMS(Int)= 0.24387758 Iteration 7 RMS(Cart)= 0.00274843 RMS(Int)= 0.03490081 Iteration 8 RMS(Cart)= 0.00169979 RMS(Int)= 0.24464837 Iteration 9 RMS(Cart)= 0.00236396 RMS(Int)= 0.24261749 Iteration 10 RMS(Cart)= 0.00211866 RMS(Int)= 0.24030417 Iteration 11 RMS(Cart)= 0.00191232 RMS(Int)= 0.23561152 Iteration 12 RMS(Cart)= 0.00173837 RMS(Int)= 0.03144844 Iteration 13 RMS(Cart)= 0.00210370 RMS(Int)= 0.23576278 Iteration 14 RMS(Cart)= 0.00152336 RMS(Int)= 0.23418823 Iteration 15 RMS(Cart)= 0.00139229 RMS(Int)= 0.23254528 Iteration 16 RMS(Cart)= 0.00127755 RMS(Int)= 0.23070169 Iteration 17 RMS(Cart)= 0.00117641 RMS(Int)= 0.22798055 Iteration 18 RMS(Cart)= 0.00108746 RMS(Int)= 0.03077132 Iteration 19 RMS(Cart)= 0.00165008 RMS(Int)= 0.23014398 Iteration 20 RMS(Cart)= 0.00098702 RMS(Int)= 0.22868603 Iteration 21 RMS(Cart)= 0.00091323 RMS(Int)= 0.22712616 Iteration 22 RMS(Cart)= 0.00084695 RMS(Int)= 0.22529720 Iteration 23 RMS(Cart)= 0.00078778 RMS(Int)= 0.22197912 Iteration 24 RMS(Cart)= 0.00073664 RMS(Int)= 0.03484085 Iteration 25 RMS(Cart)= 0.00143752 RMS(Int)= 0.22268083 Iteration 26 RMS(Cart)= 0.00069727 RMS(Int)= 0.22120943 Iteration 27 RMS(Cart)= 0.00065023 RMS(Int)= 0.21954435 Iteration 28 RMS(Cart)= 0.00060791 RMS(Int)= 0.21716791 Iteration 29 RMS(Cart)= 0.00057098 RMS(Int)= 0.03570071 Iteration 30 RMS(Cart)= 0.00135155 RMS(Int)= 0.22098722 Iteration 31 RMS(Cart)= 0.00055761 RMS(Int)= 0.21954616 Iteration 32 RMS(Cart)= 0.00052217 RMS(Int)= 0.21792443 Iteration 33 RMS(Cart)= 0.00049036 RMS(Int)= 0.21569054 Iteration 34 RMS(Cart)= 0.00046312 RMS(Int)= 0.03368964 Iteration 35 RMS(Cart)= 0.00132421 RMS(Int)= 0.22299401 Iteration 36 RMS(Cart)= 0.00046301 RMS(Int)= 0.22158242 Iteration 37 RMS(Cart)= 0.00043481 RMS(Int)= 0.22001633 Iteration 38 RMS(Cart)= 0.00040958 RMS(Int)= 0.21799002 Iteration 39 RMS(Cart)= 0.00038806 RMS(Int)= 0.20070664 New curvilinear step failed, DQL= 3.14D+00 SP=-9.43D-01. ITry= 1 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.127138 RMS: 3618.42 Conv:0.192264E-01 Iteration 1 RMS(Cart)= 0.00526994 RMS(Int)= 0.25396202 Iteration 2 RMS(Cart)= 0.00434994 RMS(Int)= 0.24923149 Iteration 3 RMS(Cart)= 0.00370573 RMS(Int)= 0.03874951 Iteration 4 RMS(Cart)= 0.00115252 RMS(Int)= 0.25155507 Iteration 5 RMS(Cart)= 0.00314341 RMS(Int)= 0.24852075 Iteration 6 RMS(Cart)= 0.00276234 RMS(Int)= 0.23383514 Iteration 7 RMS(Cart)= 0.00246096 RMS(Int)= 0.03656672 Iteration 8 RMS(Cart)= 0.00255299 RMS(Int)= 0.23320229 Iteration 9 RMS(Cart)= 0.00207794 RMS(Int)= 0.23142469 Iteration 10 RMS(Cart)= 0.00187419 RMS(Int)= 0.22957843 Iteration 11 RMS(Cart)= 0.00170072 RMS(Int)= 0.22745857 Iteration 12 RMS(Cart)= 0.00155141 RMS(Int)= 0.22342427 Iteration 13 RMS(Cart)= 0.00142299 RMS(Int)= 0.03638702 Iteration 14 RMS(Cart)= 0.00175023 RMS(Int)= 0.22375753 Iteration 15 RMS(Cart)= 0.00125899 RMS(Int)= 0.22217293 Iteration 16 RMS(Cart)= 0.00115887 RMS(Int)= 0.22041977 Iteration 17 RMS(Cart)= 0.00107005 RMS(Int)= 0.21804378 Iteration 18 RMS(Cart)= 0.00099136 RMS(Int)= 0.03323140 Iteration 19 RMS(Cart)= 0.00146354 RMS(Int)= 0.22486374 Iteration 20 RMS(Cart)= 0.00089564 RMS(Int)= 0.22340104 Iteration 21 RMS(Cart)= 0.00083026 RMS(Int)= 0.22181187 Iteration 22 RMS(Cart)= 0.00077141 RMS(Int)= 0.21986231 Iteration 23 RMS(Cart)= 0.00071869 RMS(Int)= 0.21434645 New curvilinear step failed, DQL= 3.14D+00 SP=-8.50D-01. ITry= 2 IFail=1 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.113219 RMS: 3216.38 Conv:0.170901E-01 Iteration 1 RMS(Cart)= 0.00474131 RMS(Int)= 0.25319643 Iteration 2 RMS(Cart)= 0.00362287 RMS(Int)= 0.24927114 Iteration 3 RMS(Cart)= 0.00314291 RMS(Int)= 0.03469370 Iteration 4 RMS(Cart)= 0.00049185 RMS(Int)= 0.25240121 Iteration 5 RMS(Cart)= 0.00271232 RMS(Int)= 0.23523250 New curvilinear step failed, DQL= 3.15D+00 SP=-3.80D-01. ITry= 3 IFail=1 DXMaxC= 7.01D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.989920E-01 RMS: 2814.33 Conv:0.149538E-01 Iteration 1 RMS(Cart)= 0.00414576 RMS(Int)= 0.25253721 Iteration 2 RMS(Cart)= 0.00298523 RMS(Int)= 0.24918609 Iteration 3 RMS(Cart)= 0.00263226 RMS(Int)= 0.03107105 New curvilinear step failed, DQL= 3.15D+00 SP=-7.39D-02. ITry= 4 IFail=1 DXMaxC= 4.70D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.853755E-01 RMS: 2412.28 Conv:0.128176E-01 Iteration 1 RMS(Cart)= 0.00358527 RMS(Int)= 0.25197009 Iteration 2 RMS(Cart)= 0.00241970 RMS(Int)= 0.24931688 Iteration 3 RMS(Cart)= 0.00216368 RMS(Int)= 0.24067897 Iteration 4 RMS(Cart)= 0.00195057 RMS(Int)= 0.02722986 Iteration 5 RMS(Cart)= 0.00143712 RMS(Int)= 0.24052066 Iteration 6 RMS(Cart)= 0.00170540 RMS(Int)= 0.23877909 Iteration 7 RMS(Cart)= 0.00155018 RMS(Int)= 0.23686650 Iteration 8 RMS(Cart)= 0.00141563 RMS(Int)= 0.23422989 Iteration 9 RMS(Cart)= 0.00129800 RMS(Int)= 0.02298553 Iteration 10 RMS(Cart)= 0.00117148 RMS(Int)= 0.23852833 Iteration 11 RMS(Cart)= 0.00115652 RMS(Int)= 0.23701500 Iteration 12 RMS(Cart)= 0.00106321 RMS(Int)= 0.23540414 Iteration 13 RMS(Cart)= 0.00098018 RMS(Int)= 0.23352257 Iteration 14 RMS(Cart)= 0.00090595 RMS(Int)= 0.23009923 Iteration 15 RMS(Cart)= 0.00083988 RMS(Int)= 0.02519470 Iteration 16 RMS(Cart)= 0.00110506 RMS(Int)= 0.23077989 Iteration 17 RMS(Cart)= 0.00075914 RMS(Int)= 0.22935272 Iteration 18 RMS(Cart)= 0.00070318 RMS(Int)= 0.22782259 Iteration 19 RMS(Cart)= 0.00065262 RMS(Int)= 0.22603028 Iteration 20 RMS(Cart)= 0.00060692 RMS(Int)= 0.22287411 Iteration 21 RMS(Cart)= 0.00056641 RMS(Int)= 0.03003352 Iteration 22 RMS(Cart)= 0.00092783 RMS(Int)= 0.22372704 Iteration 23 RMS(Cart)= 0.00052491 RMS(Int)= 0.22228723 Iteration 24 RMS(Cart)= 0.00048876 RMS(Int)= 0.22068483 Iteration 25 RMS(Cart)= 0.00045605 RMS(Int)= 0.21856938 Iteration 26 RMS(Cart)= 0.00042668 RMS(Int)= 0.03790075 New curvilinear step failed, DQL= 3.14D+00 SP=-8.16D-01. ITry= 5 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.676653E-01 RMS: 2010.24 Conv:0.106813E-01 Iteration 1 RMS(Cart)= 0.00295655 RMS(Int)= 0.25151661 Iteration 2 RMS(Cart)= 0.00191808 RMS(Int)= 0.24894679 Iteration 3 RMS(Cart)= 0.00173642 RMS(Int)= 0.22348216 Iteration 4 RMS(Cart)= 0.00158132 RMS(Int)= 0.03516723 Iteration 5 RMS(Cart)= 0.00158084 RMS(Int)= 0.22300518 Iteration 6 RMS(Cart)= 0.00137490 RMS(Int)= 0.22134584 Iteration 7 RMS(Cart)= 0.00125963 RMS(Int)= 0.21948463 Iteration 8 RMS(Cart)= 0.00115797 RMS(Int)= 0.21673788 Iteration 9 RMS(Cart)= 0.00106796 RMS(Int)= 0.03593677 Iteration 10 RMS(Cart)= 0.00115438 RMS(Int)= 0.21892485 Iteration 11 RMS(Cart)= 0.00094528 RMS(Int)= 0.21738898 Iteration 12 RMS(Cart)= 0.00087341 RMS(Int)= 0.21566462 Iteration 13 RMS(Cart)= 0.00080883 RMS(Int)= 0.21322865 Iteration 14 RMS(Cart)= 0.00075090 RMS(Int)= 0.03618863 Iteration 15 RMS(Cart)= 0.00091798 RMS(Int)= 0.21718649 Iteration 16 RMS(Cart)= 0.00067455 RMS(Int)= 0.21569384 Iteration 17 RMS(Cart)= 0.00062623 RMS(Int)= 0.21399750 Iteration 18 RMS(Cart)= 0.00058228 RMS(Int)= 0.21151182 Iteration 19 RMS(Cart)= 0.00054326 RMS(Int)= 0.03822288 Iteration 20 RMS(Cart)= 0.00078039 RMS(Int)= 0.21432531 Iteration 21 RMS(Cart)= 0.00049751 RMS(Int)= 0.21282311 Iteration 22 RMS(Cart)= 0.00046353 RMS(Int)= 0.21105823 Iteration 23 RMS(Cart)= 0.00043278 RMS(Int)= 0.20795608 Iteration 24 RMS(Cart)= 0.00040609 RMS(Int)= 0.04316460 Iteration 25 RMS(Cart)= 0.00069435 RMS(Int)= 0.20881757 Iteration 26 RMS(Cart)= 0.00038336 RMS(Int)= 0.20722465 Iteration 27 RMS(Cart)= 0.00035868 RMS(Int)= 0.20512163 Iteration 28 RMS(Cart)= 0.00033674 RMS(Int)= 0.05162901 New curvilinear step failed, DQL= 3.14D+00 SP=-8.75D-01. ITry= 6 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 74 Max:0.558748E-01 RMS: 1608.19 Conv:0.854505E-02 Iteration 1 RMS(Cart)= 0.00236993 RMS(Int)= 0.25115526 Iteration 2 RMS(Cart)= 0.00146983 RMS(Int)= 0.24889865 Iteration 3 RMS(Cart)= 0.00134376 RMS(Int)= 0.24147598 Iteration 4 RMS(Cart)= 0.00123326 RMS(Int)= 0.01937900 Iteration 5 RMS(Cart)= 0.00078338 RMS(Int)= 0.24151685 Iteration 6 RMS(Cart)= 0.00110819 RMS(Int)= 0.23985862 Iteration 7 RMS(Cart)= 0.00101989 RMS(Int)= 0.23787773 Iteration 8 RMS(Cart)= 0.00094108 RMS(Int)= 0.23346890 Iteration 9 RMS(Cart)= 0.00087081 RMS(Int)= 0.02160041 Iteration 10 RMS(Cart)= 0.00095927 RMS(Int)= 0.23375453 Iteration 11 RMS(Cart)= 0.00077910 RMS(Int)= 0.23233294 Iteration 12 RMS(Cart)= 0.00072035 RMS(Int)= 0.23082451 Iteration 13 RMS(Cart)= 0.00066729 RMS(Int)= 0.22910629 Iteration 14 RMS(Cart)= 0.00061924 RMS(Int)= 0.22654589 Iteration 15 RMS(Cart)= 0.00057583 RMS(Int)= 0.02414812 Iteration 16 RMS(Cart)= 0.00074008 RMS(Int)= 0.22896058 Iteration 17 RMS(Cart)= 0.00052186 RMS(Int)= 0.22756634 Iteration 18 RMS(Cart)= 0.00048449 RMS(Int)= 0.22606984 Iteration 19 RMS(Cart)= 0.00045051 RMS(Int)= 0.22432352 Iteration 20 RMS(Cart)= 0.00041962 RMS(Int)= 0.22138577 Iteration 21 RMS(Cart)= 0.00039198 RMS(Int)= 0.02954165 Iteration 22 RMS(Cart)= 0.00062260 RMS(Int)= 0.22250578 Iteration 23 RMS(Cart)= 0.00036307 RMS(Int)= 0.22107481 Iteration 24 RMS(Cart)= 0.00033830 RMS(Int)= 0.21947655 Iteration 25 RMS(Cart)= 0.00031590 RMS(Int)= 0.21734643 Iteration 26 RMS(Cart)= 0.00029573 RMS(Int)= 0.00892398 Iteration 27 RMS(Cart)= 0.00016263 RMS(Int)= 0.24655170 Iteration 28 RMS(Cart)= 0.00026080 RMS(Int)= 0.24436915 Iteration 29 RMS(Cart)= 0.00024360 RMS(Int)= 0.00960312 New curvilinear step failed, DQL= 3.14D+00 SP=-6.08D-01. ITry= 7 IFail=1 DXMaxC= 9.38D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.424470E-01 RMS: 1206.14 Conv:0.640879E-02 Iteration 1 RMS(Cart)= 0.00177807 RMS(Int)= 0.25089590 Iteration 2 RMS(Cart)= 0.00106418 RMS(Int)= 0.24883857 Iteration 3 RMS(Cart)= 0.00098059 RMS(Int)= 0.24363467 Iteration 4 RMS(Cart)= 0.00090585 RMS(Int)= 0.01450022 Iteration 5 RMS(Cart)= 0.00042434 RMS(Int)= 0.24392675 Iteration 6 RMS(Cart)= 0.00082549 RMS(Int)= 0.24210028 Iteration 7 RMS(Cart)= 0.00076366 RMS(Int)= 0.23904249 Iteration 8 RMS(Cart)= 0.00070798 RMS(Int)= 0.01497028 Iteration 9 RMS(Cart)= 0.00051440 RMS(Int)= 0.24022735 Iteration 10 RMS(Cart)= 0.00064304 RMS(Int)= 0.23873505 Iteration 11 RMS(Cart)= 0.00059585 RMS(Int)= 0.23704403 Iteration 12 RMS(Cart)= 0.00055300 RMS(Int)= 0.23460446 Iteration 13 RMS(Cart)= 0.00051409 RMS(Int)= 0.01532565 Iteration 14 RMS(Cart)= 0.00049515 RMS(Int)= 0.23805267 Iteration 15 RMS(Cart)= 0.00046773 RMS(Int)= 0.23665046 Iteration 16 RMS(Cart)= 0.00043412 RMS(Int)= 0.23513344 Iteration 17 RMS(Cart)= 0.00040350 RMS(Int)= 0.23332227 Iteration 18 RMS(Cart)= 0.00037558 RMS(Int)= 0.22973263 Iteration 19 RMS(Cart)= 0.00035051 RMS(Int)= 0.02155931 Iteration 20 RMS(Cart)= 0.00050844 RMS(Int)= 0.23028977 Iteration 21 RMS(Cart)= 0.00032185 RMS(Int)= 0.22890774 Iteration 22 RMS(Cart)= 0.00029936 RMS(Int)= 0.22741656 Iteration 23 RMS(Cart)= 0.00027887 RMS(Int)= 0.22565614 Iteration 24 RMS(Cart)= 0.00026024 RMS(Int)= 0.22249191 Iteration 25 RMS(Cart)= 0.00024379 RMS(Int)= 0.02802627 Iteration 26 RMS(Cart)= 0.00044518 RMS(Int)= 0.22332915 Iteration 27 RMS(Cart)= 0.00022977 RMS(Int)= 0.22190856 Iteration 28 RMS(Cart)= 0.00021443 RMS(Int)= 0.22032471 Iteration 29 RMS(Cart)= 0.00020052 RMS(Int)= 0.21823522 Iteration 30 RMS(Cart)= 0.00018810 RMS(Int)= 0.10135730 New curvilinear step failed, DQL= 3.14D+00 SP=-9.66D-01. ITry= 8 IFail=1 DXMaxC= 7.09D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.284403E-01 RMS: 804.094 Conv:0.427253E-02 Iteration 1 RMS(Cart)= 0.00119458 RMS(Int)= 0.25073680 Iteration 2 RMS(Cart)= 0.00068810 RMS(Int)= 0.24892702 Iteration 3 RMS(Cart)= 0.00063771 RMS(Int)= 0.24587383 Iteration 4 RMS(Cart)= 0.00059159 RMS(Int)= 0.00925067 Iteration 5 RMS(Cart)= 0.00014780 RMS(Int)= 0.24713350 Iteration 6 RMS(Cart)= 0.00054617 RMS(Int)= 0.24373220 Iteration 7 RMS(Cart)= 0.00050769 RMS(Int)= 0.00976513 Iteration 8 RMS(Cart)= 0.00021402 RMS(Int)= 0.24455388 Iteration 9 RMS(Cart)= 0.00046688 RMS(Int)= 0.24269342 Iteration 10 RMS(Cart)= 0.00043399 RMS(Int)= 0.23864326 Iteration 11 RMS(Cart)= 0.00040409 RMS(Int)= 0.01325155 Iteration 12 RMS(Cart)= 0.00033378 RMS(Int)= 0.23908860 Iteration 13 RMS(Cart)= 0.00036875 RMS(Int)= 0.23764501 Iteration 14 RMS(Cart)= 0.00034260 RMS(Int)= 0.23602319 Iteration 15 RMS(Cart)= 0.00031877 RMS(Int)= 0.23380641 Iteration 16 RMS(Cart)= 0.00029699 RMS(Int)= 0.00934279 Iteration 17 RMS(Cart)= 0.00018554 RMS(Int)= 0.24301103 Iteration 18 RMS(Cart)= 0.00027293 RMS(Int)= 0.24145584 Iteration 19 RMS(Cart)= 0.00025403 RMS(Int)= 0.23949249 Iteration 20 RMS(Cart)= 0.00023675 RMS(Int)= 0.23164366 Iteration 21 RMS(Cart)= 0.00022178 RMS(Int)= 0.01950102 Iteration 22 RMS(Cart)= 0.00033286 RMS(Int)= 0.23164095 Iteration 23 RMS(Cart)= 0.00020434 RMS(Int)= 0.23026384 Iteration 24 RMS(Cart)= 0.00019022 RMS(Int)= 0.22877578 Iteration 25 RMS(Cart)= 0.00017737 RMS(Int)= 0.22701453 Iteration 26 RMS(Cart)= 0.00016561 RMS(Int)= 0.22380538 Iteration 27 RMS(Cart)= 0.00015526 RMS(Int)= 0.02634558 Iteration 28 RMS(Cart)= 0.00029346 RMS(Int)= 0.22460869 Iteration 29 RMS(Cart)= 0.00014684 RMS(Int)= 0.22320167 Iteration 30 RMS(Cart)= 0.00013700 RMS(Int)= 0.22164608 Iteration 31 RMS(Cart)= 0.00012818 RMS(Int)= 0.21966058 Iteration 32 RMS(Cart)= 0.00012030 RMS(Int)= 0.20960376 Iteration 33 RMS(Cart)= 0.00011498 RMS(Int)= 0.04120518 Iteration 34 RMS(Cart)= 0.00026172 RMS(Int)= 0.20946884 Iteration 35 RMS(Cart)= 0.00011618 RMS(Int)= 0.20784236 Iteration 36 RMS(Cart)= 0.00010926 RMS(Int)= 0.20556087 Iteration 37 RMS(Cart)= 0.00010333 RMS(Int)= 0.03976858 Iteration 38 RMS(Cart)= 0.00025554 RMS(Int)= 0.21111058 Iteration 39 RMS(Cart)= 0.00010236 RMS(Int)= 0.20960853 Iteration 40 RMS(Cart)= 0.00009650 RMS(Int)= 0.20780469 Iteration 41 RMS(Cart)= 0.00009125 RMS(Int)= 0.20413358 Iteration 42 RMS(Cart)= 0.00008780 RMS(Int)= 0.04610937 Iteration 43 RMS(Cart)= 0.00024437 RMS(Int)= 0.20458451 Iteration 44 RMS(Cart)= 0.00009371 RMS(Int)= 0.20290357 Iteration 45 RMS(Cart)= 0.00008876 RMS(Int)= 0.20032919 Iteration 46 RMS(Cart)= 0.00008481 RMS(Int)= 0.04835736 Iteration 47 RMS(Cart)= 0.00023811 RMS(Int)= 0.20242363 Iteration 48 RMS(Cart)= 0.00009085 RMS(Int)= 0.20076765 Iteration 49 RMS(Cart)= 0.00008604 RMS(Int)= 0.19833921 Iteration 50 RMS(Cart)= 0.00008238 RMS(Int)= 0.04935639 Iteration 51 RMS(Cart)= 0.00023534 RMS(Int)= 0.20144415 Iteration 52 RMS(Cart)= 0.00008842 RMS(Int)= 0.19978652 Iteration 53 RMS(Cart)= 0.00008386 RMS(Int)= 0.19735054 Iteration 54 RMS(Cart)= 0.00008044 RMS(Int)= 0.05040458 Iteration 55 RMS(Cart)= 0.00023322 RMS(Int)= 0.20038958 Iteration 56 RMS(Cart)= 0.00008710 RMS(Int)= 0.19871061 Iteration 57 RMS(Cart)= 0.00008271 RMS(Int)= 0.19615232 Iteration 58 RMS(Cart)= 0.00007950 RMS(Int)= 0.05242491 Iteration 59 RMS(Cart)= 0.00023001 RMS(Int)= 0.19833749 Iteration 60 RMS(Cart)= 0.00008718 RMS(Int)= 0.19659743 Iteration 61 RMS(Cart)= 0.00008285 RMS(Int)= 0.19360792 Iteration 62 RMS(Cart)= 0.00008014 RMS(Int)= 0.05607711 Iteration 63 RMS(Cart)= 0.00022452 RMS(Int)= 0.19459965 Iteration 64 RMS(Cart)= 0.00008895 RMS(Int)= 0.19268988 Iteration 65 RMS(Cart)= 0.00008454 RMS(Int)= 0.18711806 Iteration 66 RMS(Cart)= 0.00008439 RMS(Int)= 0.06344459 Iteration 67 RMS(Cart)= 0.00021331 RMS(Int)= 0.18697859 Iteration 68 RMS(Cart)= 0.00009338 RMS(Int)= 0.18430037 Iteration 69 RMS(Cart)= 0.00008952 RMS(Int)= 0.06469497 Iteration 70 RMS(Cart)= 0.00020887 RMS(Int)= 0.18598365 Iteration 71 RMS(Cart)= 0.00009590 RMS(Int)= 0.18378084 Iteration 72 RMS(Cart)= 0.00009156 RMS(Int)= 0.05649067 Iteration 73 RMS(Cart)= 0.00022198 RMS(Int)= 0.19434009 Iteration 74 RMS(Cart)= 0.00008979 RMS(Int)= 0.19257911 Iteration 75 RMS(Cart)= 0.00008534 RMS(Int)= 0.18941400 Iteration 76 RMS(Cart)= 0.00008270 RMS(Int)= 0.06045575 Iteration 77 RMS(Cart)= 0.00021728 RMS(Int)= 0.19016775 Iteration 78 RMS(Cart)= 0.00009114 RMS(Int)= 0.18805067 Iteration 79 RMS(Cart)= 0.00008702 RMS(Int)= 0.00796453 Iteration 80 RMS(Cart)= 0.00012278 RMS(Int)= 0.24358945 Iteration 81 RMS(Cart)= 0.00004324 RMS(Int)= 0.24199754 Iteration 82 RMS(Cart)= 0.00004108 RMS(Int)= 0.23987026 Iteration 83 RMS(Cart)= 0.00003943 RMS(Int)= 0.01845073 New curvilinear step failed, DQL= 3.14D+00 SP=-9.78D-01. ITry= 9 IFail=1 DXMaxC= 5.45D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.136102E-01 RMS: 402.048 Conv:0.213626E-02 Iteration 1 RMS(Cart)= 0.00059124 RMS(Int)= 0.25068156 Iteration 2 RMS(Cart)= 0.00033807 RMS(Int)= 0.24881981 Iteration 3 RMS(Cart)= 0.00031445 RMS(Int)= 0.24463009 Iteration 4 RMS(Cart)= 0.00029280 RMS(Int)= 0.00704494 Iteration 5 RMS(Cart)= 0.00010707 RMS(Int)= 0.24510298 Iteration 6 RMS(Cart)= 0.00027018 RMS(Int)= 0.24302129 Iteration 7 RMS(Cart)= 0.00025171 RMS(Int)= 0.19988789 Iteration 8 RMS(Cart)= 0.00090672 RMS(Int)= 0.18974729 Iteration 9 RMS(Cart)= 0.00016495 RMS(Int)= 0.17582496 Iteration 10 RMS(Cart)= 0.00036407 RMS(Int)= 0.16887193 New curvilinear step failed, DQL= 6.13D-02 SP=-9.98D-01. ITry=10 IFail=1 DXMaxC= 1.47D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01223050 RMS(Int)= 0.25388599 XScale= 0.22080987 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00244610 RMS(Int)= 0.25580053 XScale= 0.22062115 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00048922 RMS(Int)= 0.25621887 XScale= 0.22055037 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00009784 RMS(Int)= 0.25630393 XScale= 0.22053490 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00001957 RMS(Int)= 0.25632100 XScale= 0.22053175 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00000391 RMS(Int)= 0.25632442 XScale= 0.22053112 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.25632510 XScale= 0.22053100 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.25632524 XScale= 0.22053097 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.05529290 XScale=************ TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49323 0.04777 0.00000 0.08940 0.00000 2.49323 R2 2.06409 0.00390 0.00000 0.00241 0.00000 2.06409 R3 2.84290 -0.00321 0.00000 -0.00414 0.00000 2.84290 R4 2.74033 0.01062 0.00000 0.02251 0.00000 2.74033 R5 2.05134 0.00644 0.00000 0.00681 0.00000 2.05134 R6 2.99581 -0.03174 0.00000 -0.02609 0.00000 2.99581 R7 3.57524 -0.04037 0.00000 -0.23590 0.00000 3.57524 R8 2.04391 -0.00013 0.00000 0.00327 0.00000 2.04391 R9 2.83935 0.00368 0.00000 0.00463 0.00000 2.83935 R10 2.92953 -0.05341 0.00000 -0.07088 0.00000 2.92953 R11 2.09095 -0.00667 0.00000 -0.00423 0.00000 2.09095 R12 2.79083 -0.04564 0.00000 -0.06851 0.00000 2.79083 R13 3.05723 -0.02909 0.00000 -0.04025 0.00000 3.05723 R14 2.07765 -0.00079 0.00000 0.00596 0.00000 2.07765 R15 2.91604 -0.06788 0.00000 -0.16306 0.00000 2.91604 R16 3.20481 -0.05559 0.00000 -0.22138 0.00000 3.20481 R17 2.10790 -0.00318 0.00000 0.00394 0.00000 2.10790 R18 2.97152 -0.00783 0.00000 -0.00916 0.00000 2.97152 R19 2.06796 0.00444 0.00000 0.01442 0.00000 2.06796 R20 2.06060 0.00330 0.00000 0.01138 0.00000 2.06060 R21 2.89331 0.01246 0.00000 0.01199 0.00000 2.89331 R22 2.04016 0.00474 0.00000 0.01184 0.00000 2.04016 R23 2.04238 0.00374 0.00000 0.01020 0.00000 2.04238 R24 2.20981 -0.02615 0.00000 -0.02895 0.00000 2.20981 R25 2.12971 -0.00631 0.00000 0.00003 0.00000 2.12971 A1 1.94389 0.01241 0.00000 0.07548 0.00000 1.94389 A2 1.97859 -0.00659 0.00000 -0.00988 0.00000 1.97859 A3 2.00573 0.00562 0.00000 0.04460 0.00000 2.00573 A4 2.10147 -0.00975 0.00000 -0.02904 0.00000 2.10147 A5 2.00906 0.01793 0.00000 0.08204 0.00000 2.00906 A6 2.11909 -0.00566 0.00000 -0.02771 0.00000 2.11909 A7 2.10756 0.00137 0.00000 -0.00222 0.00000 2.10756 A8 1.60056 0.01280 0.00000 0.07059 0.00000 1.60056 A9 2.06813 -0.00345 0.00000 -0.01169 0.00000 2.06813 A10 1.56186 0.00101 0.00000 0.04651 0.00000 1.56186 A11 2.04948 -0.00191 0.00000 -0.01996 0.00000 2.04948 A12 1.87151 -0.00256 0.00000 -0.02361 0.00000 1.87151 A13 1.99463 0.00073 0.00000 -0.02001 0.00000 1.99463 A14 1.70586 0.01019 0.00000 0.10086 0.00000 1.70586 A15 1.93423 -0.00326 0.00000 -0.00672 0.00000 1.93423 A16 1.82607 -0.00339 0.00000 -0.03871 0.00000 1.82607 A17 2.04502 -0.00034 0.00000 0.00035 0.00000 2.04502 A18 1.92199 -0.00225 0.00000 -0.02099 0.00000 1.92199 A19 1.94695 -0.00713 0.00000 -0.03995 0.00000 1.94695 A20 1.87357 0.00956 0.00000 0.02372 0.00000 1.87357 A21 2.01066 -0.00405 0.00000 -0.01547 0.00000 2.01066 A22 1.80161 0.00730 0.00000 0.07905 0.00000 1.80161 A23 1.89784 -0.00122 0.00000 -0.02649 0.00000 1.89784 A24 1.92158 -0.00311 0.00000 -0.00942 0.00000 1.92158 A25 2.00311 -0.00099 0.00000 0.02727 0.00000 2.00311 A26 1.89234 -0.00524 0.00000 0.04124 0.00000 1.89234 A27 2.00176 0.00130 0.00000 0.00061 0.00000 2.00176 A28 1.91405 -0.00293 0.00000 0.00981 0.00000 1.91405 A29 1.81305 0.00331 0.00000 -0.01344 0.00000 1.81305 A30 1.85793 0.00227 0.00000 -0.00456 0.00000 1.85793 A31 1.90846 -0.01214 0.00000 -0.03327 0.00000 1.90846 A32 1.97181 0.00844 0.00000 0.04287 0.00000 1.97181 A33 1.90939 -0.00355 0.00000 -0.01008 0.00000 1.90939 A34 1.91887 0.00053 0.00000 0.00132 0.00000 1.91887 A35 1.83020 0.00703 0.00000 0.04078 0.00000 1.83020 A36 1.91642 -0.00059 0.00000 -0.00859 0.00000 1.91642 A37 1.90559 0.00394 0.00000 0.00376 0.00000 1.90559 A38 1.98092 -0.00708 0.00000 -0.02524 0.00000 1.98092 A39 1.96144 -0.00130 0.00000 -0.01190 0.00000 1.96144 A40 1.85369 -0.00259 0.00000 -0.01776 0.00000 1.85369 A41 1.86947 -0.00399 0.00000 -0.02303 0.00000 1.86947 A42 1.93098 0.00637 0.00000 0.03191 0.00000 1.93098 A43 1.94753 0.00097 0.00000 0.01464 0.00000 1.94753 A44 1.89670 0.00011 0.00000 0.00344 0.00000 1.89670 A45 1.71465 0.01808 0.00000 0.01635 0.00000 1.71465 A46 1.42694 0.02559 0.00000 0.14339 0.00000 1.42694 A47 2.16425 -0.01272 0.00000 -0.08153 0.00000 2.16425 A48 3.14159 0.04453 0.00000 0.16289 0.00000 3.14159 A49 1.35403 0.00040 0.00000 0.04597 0.00000 1.35403 A50 1.78756 -0.01645 0.00000 -0.10467 0.00000 1.78756 D1 2.53430 0.00344 0.00000 0.04187 0.00000 2.53430 D2 -0.94824 0.01029 0.00000 0.11494 0.00000 -0.94824 D3 0.24003 -0.01000 0.00000 -0.08193 0.00000 0.24003 D4 3.04068 -0.00315 0.00000 -0.00886 0.00000 3.04068 D5 -0.97039 0.00585 0.00000 0.02388 0.00000 -0.97039 D6 -3.05942 0.00419 0.00000 0.02216 0.00000 -3.05942 D7 1.11159 -0.00613 0.00000 -0.02555 0.00000 1.11159 D8 3.04941 -0.01116 0.00000 -0.11855 0.00000 3.04941 D9 0.96039 -0.01282 0.00000 -0.12027 0.00000 0.96039 D10 -1.15179 -0.02314 0.00000 -0.16798 0.00000 -1.15179 D11 0.43773 0.01360 0.00000 0.12753 0.00000 0.43773 D12 -1.14038 0.00476 0.00000 0.03144 0.00000 -1.14038 D13 -3.07232 0.00098 0.00000 0.01990 0.00000 -3.07232 D14 -2.34118 0.00177 0.00000 0.02837 0.00000 -2.34118 D15 2.36389 -0.00707 0.00000 -0.06772 0.00000 2.36389 D16 0.43195 -0.01085 0.00000 -0.07926 0.00000 0.43195 D17 -0.37542 -0.01457 0.00000 -0.10316 0.00000 -0.37542 D18 1.54322 -0.01281 0.00000 -0.10006 0.00000 1.54322 D19 -2.73228 -0.01146 0.00000 -0.07702 0.00000 -2.73228 D20 1.22469 0.00094 0.00000 0.00664 0.00000 1.22469 D21 -3.13985 0.00270 0.00000 0.00974 0.00000 -3.13985 D22 -1.13217 0.00404 0.00000 0.03278 0.00000 -1.13217 D23 3.13082 -0.00175 0.00000 0.00173 0.00000 3.13082 D24 -1.23372 0.00001 0.00000 0.00482 0.00000 -1.23372 D25 0.77397 0.00135 0.00000 0.02787 0.00000 0.77397 D26 0.91445 0.00480 0.00000 0.01419 0.00000 0.91445 D27 -1.19928 -0.00058 0.00000 -0.00644 0.00000 -1.19928 D28 3.05934 0.00244 0.00000 0.00912 0.00000 3.05934 D29 -1.19309 0.00331 0.00000 0.01453 0.00000 -1.19309 D30 2.97637 -0.00207 0.00000 -0.00610 0.00000 2.97637 D31 0.95180 0.00095 0.00000 0.00946 0.00000 0.95180 D32 3.01921 0.00539 0.00000 0.02322 0.00000 3.01921 D33 0.90548 0.00001 0.00000 0.00259 0.00000 0.90548 D34 -1.11908 0.00303 0.00000 0.01814 0.00000 -1.11908 D35 1.68069 0.01468 0.00000 0.11818 0.00000 1.68069 D36 -0.28105 0.00428 0.00000 0.03124 0.00000 -0.28105 D37 -2.42811 0.00375 0.00000 0.03582 0.00000 -2.42811 D38 -0.16392 0.00433 0.00000 0.02942 0.00000 -0.16392 D39 -2.12566 -0.00607 0.00000 -0.05752 0.00000 -2.12566 D40 2.01047 -0.00660 0.00000 -0.05294 0.00000 2.01047 D41 -2.29756 0.01006 0.00000 0.08613 0.00000 -2.29756 D42 2.02389 -0.00034 0.00000 -0.00081 0.00000 2.02389 D43 -0.12317 -0.00088 0.00000 0.00377 0.00000 -0.12317 D44 -2.07466 -0.00499 0.00000 -0.01448 0.00000 -2.07466 D45 -0.02091 -0.00146 0.00000 -0.01029 0.00000 -0.02091 D46 2.19118 -0.00544 0.00000 -0.04768 0.00000 2.19118 D47 0.27278 -0.00728 0.00000 -0.02471 0.00000 0.27278 D48 2.27937 0.00466 0.00000 0.02825 0.00000 2.27937 D49 -1.96348 0.00423 0.00000 0.04545 0.00000 -1.96348 D50 0.95479 0.00355 0.00000 0.01501 0.00000 0.95479 D51 3.07479 0.00229 0.00000 0.02454 0.00000 3.07479 D52 -1.07303 0.00688 0.00000 0.05439 0.00000 -1.07303 D53 -1.10387 0.00401 0.00000 0.01222 0.00000 -1.10387 D54 1.01613 0.00275 0.00000 0.02175 0.00000 1.01613 D55 -3.13169 0.00734 0.00000 0.05160 0.00000 -3.13169 D56 -3.12736 0.00297 0.00000 0.00568 0.00000 -3.12736 D57 -1.00736 0.00172 0.00000 0.01520 0.00000 -1.00736 D58 1.12801 0.00631 0.00000 0.04506 0.00000 1.12801 D59 0.16315 -0.00034 0.00000 -0.00031 0.00000 0.16315 D60 -2.97844 -0.00978 0.00000 -0.03486 0.00000 -2.97844 D61 -1.24247 -0.01232 0.00000 -0.06377 0.00000 -1.24247 D62 -0.25507 0.00183 0.00000 0.00932 0.00000 -0.25507 D63 -0.04418 0.00000 0.00000 -0.00546 0.00000 -0.04418 D64 1.89415 -0.01423 0.00000 -0.07560 0.00000 1.89415 D65 0.93427 0.00303 0.00000 0.02872 0.00000 0.93427 D66 3.04010 0.00039 0.00000 0.01260 0.00000 3.04010 D67 -1.10762 -0.00359 0.00000 0.00753 0.00000 -1.10762 D68 3.07887 0.00016 0.00000 0.00434 0.00000 3.07887 D69 -1.09849 -0.00249 0.00000 -0.01178 0.00000 -1.09849 D70 1.03698 -0.00646 0.00000 -0.01686 0.00000 1.03698 D71 -1.13869 0.00016 0.00000 0.00320 0.00000 -1.13869 D72 0.96714 -0.00249 0.00000 -0.01292 0.00000 0.96714 D73 3.10261 -0.00646 0.00000 -0.01800 0.00000 3.10261 D74 0.11827 -0.00293 0.00000 -0.01517 0.00000 0.11827 D75 2.18706 -0.00276 0.00000 -0.02387 0.00000 2.18706 D76 -1.98209 0.00243 0.00000 0.01245 0.00000 -1.98209 D77 -1.92623 -0.00439 0.00000 -0.02675 0.00000 -1.92623 D78 0.14257 -0.00421 0.00000 -0.03545 0.00000 0.14257 D79 2.25660 0.00098 0.00000 0.00087 0.00000 2.25660 D80 2.21289 -0.00162 0.00000 -0.00090 0.00000 2.21289 D81 -2.00150 -0.00145 0.00000 -0.00961 0.00000 -2.00150 D82 0.11253 0.00374 0.00000 0.02672 0.00000 0.11253 Item Value Threshold Converged? Maximum Force 0.067883 0.000450 NO RMS Force 0.013432 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-4.889466D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925234 -0.757972 -0.495672 2 6 0 -1.922313 -0.141699 0.100210 3 6 0 -2.108880 1.175779 0.676658 4 6 0 -3.544298 1.660637 1.143254 5 6 0 -4.684750 0.922631 0.501160 6 1 0 -1.106346 -0.785731 0.412896 7 1 0 -2.579507 -1.352398 -1.344305 8 8 0 -3.489217 1.111935 2.592094 9 8 0 -5.173813 -0.174086 1.360866 10 6 0 -4.091725 0.145890 -0.788151 11 1 0 -4.933006 -0.451940 -1.211332 12 6 0 -3.510737 1.194154 -1.806102 13 1 0 -3.052121 0.667231 -2.648453 14 1 0 -4.308653 1.843840 -2.167012 15 6 0 -2.423494 1.938189 -1.026035 16 6 0 -4.570610 0.063621 2.927951 17 1 0 -4.154682 0.227528 4.008505 18 1 0 -5.664858 0.303913 3.050392 19 1 0 -5.539560 1.547668 0.205506 20 1 0 -3.601149 2.765577 1.156587 21 1 0 -1.482042 1.897847 -1.552907 22 1 0 -2.686809 2.974244 -0.866841 23 1 0 -1.250743 1.680082 1.099883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319362 0.000000 3 C 2.404201 1.450120 0.000000 4 C 2.986467 2.639544 1.585315 0.000000 5 C 2.629448 2.987409 2.594223 1.502521 0.000000 6 H 2.033377 1.085520 2.218596 3.530121 3.966266 7 H 1.092267 1.996076 3.270697 4.024568 3.607429 8 O 3.653618 3.199417 2.361843 1.550240 2.416017 9 O 2.973847 3.487486 3.418200 2.463511 1.476842 10 C 1.504397 2.361830 2.671706 2.514848 1.617816 11 H 2.153364 3.298585 3.766917 3.454789 2.209910 12 C 2.422981 2.818087 2.851252 2.986208 2.602978 13 H 2.584913 3.079932 3.493521 3.950460 3.556792 14 H 3.387721 3.844123 3.656743 3.402303 2.847669 15 C 2.793262 2.417756 1.891934 2.457448 2.911523 16 C 3.886319 3.879659 3.516437 2.605555 2.576866 17 H 4.771830 4.516035 4.023145 3.261293 3.614638 18 H 4.605182 4.786312 4.363455 3.158267 2.800358 19 H 3.555605 3.993685 3.482794 2.207534 1.099447 20 H 3.949963 3.519470 2.232634 1.106481 2.236118 21 H 3.202175 2.662026 2.425957 3.402713 3.927796 22 H 3.758197 3.350931 2.439440 2.549771 3.173690 23 H 3.360628 2.183858 1.081591 2.294047 3.567156 6 7 8 9 10 6 H 0.000000 7 H 2.362006 0.000000 8 O 3.745412 4.732414 0.000000 9 O 4.221025 3.928968 2.451048 0.000000 10 C 3.350063 2.200222 3.566835 2.427256 0.000000 11 H 4.170476 2.523384 4.358472 2.598344 1.115454 12 C 3.824264 2.750522 4.399017 3.829829 1.572460 13 H 3.907557 2.450116 5.277513 4.613462 2.193923 14 H 4.881122 3.725953 4.884286 4.155292 2.198033 15 C 3.350395 3.309622 3.861259 4.209900 2.460065 16 C 4.364405 4.921562 1.543104 1.695912 3.747735 17 H 4.821561 5.799131 1.797565 2.865295 4.797764 18 H 5.378080 5.619263 2.365660 1.823213 4.151401 19 H 5.014096 4.424275 3.176408 2.105484 2.246901 20 H 4.403284 4.925030 2.192656 3.340153 3.299307 21 H 3.347704 3.436864 4.671985 5.139276 3.234912 22 H 4.274693 4.354229 4.009524 4.589101 3.159045 23 H 2.563793 4.115288 2.749591 4.347014 3.740266 11 12 13 14 15 11 H 0.000000 12 C 2.255266 0.000000 13 H 2.618318 1.094317 0.000000 14 H 2.563932 1.090422 1.787475 0.000000 15 C 3.470548 1.531075 2.154703 2.205574 0.000000 16 C 4.186980 4.981235 5.810890 5.403374 4.874230 17 H 5.321106 5.929476 6.761958 6.385389 5.591956 18 H 4.389671 5.386864 6.279747 5.606422 5.458439 19 H 2.524633 2.878831 3.886850 2.689181 3.373288 20 H 4.211092 3.354857 4.379819 3.520862 2.614437 21 H 4.188953 2.162151 2.275914 2.893056 1.079608 22 H 4.111302 2.174807 2.937669 2.366144 1.080780 23 H 4.842137 3.713279 4.280286 4.477748 2.441616 16 17 18 19 20 16 C 0.000000 17 H 1.169383 0.000000 18 H 1.126992 1.790097 0.000000 19 H 3.248533 4.257165 3.107410 0.000000 20 H 3.373151 3.857658 3.728965 2.478970 0.000000 21 H 5.742972 6.392361 6.420820 4.436000 3.547524 22 H 5.140124 5.785162 5.598584 3.365001 2.230206 23 H 4.120230 4.359227 5.018240 4.383080 2.589579 21 22 23 21 H 0.000000 22 H 1.755215 0.000000 23 H 2.671743 2.757742 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960423 -0.552351 1.465141 2 6 0 0.902341 0.764231 1.402249 3 6 0 0.453107 1.421999 0.190482 4 6 0 -0.503224 0.675743 -0.830182 5 6 0 -0.473511 -0.822604 -0.722275 6 1 0 0.881337 1.270788 2.362100 7 1 0 1.803011 -0.884996 2.075420 8 8 0 -1.853756 1.087598 -0.190119 9 8 0 -1.576127 -1.327799 0.120388 10 6 0 0.848705 -1.219351 0.121325 11 1 0 0.818908 -2.326591 0.253111 12 6 0 2.126758 -0.727353 -0.651429 13 1 0 3.017608 -0.937943 -0.051789 14 1 0 2.199445 -1.237122 -1.612612 15 6 0 1.951041 0.788487 -0.776096 16 6 0 -2.719872 -0.089386 0.305586 17 1 0 -3.508519 0.764538 0.433285 18 1 0 -3.252445 -0.811137 -0.376728 19 1 0 -0.486005 -1.361336 -1.680604 20 1 0 -0.413689 1.111225 -1.843415 21 1 0 2.809513 1.305369 -0.374333 22 1 0 1.816086 1.089803 -1.805213 23 1 0 0.479206 2.502510 0.149819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9999288 1.0616918 0.9608567 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 380.1498460704 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_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) = 0.130921249110 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0035 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 -0.015192104 0.021685705 -0.056993735 2 6 0.022906012 -0.022167708 0.071436115 3 6 -0.044958427 0.061590913 -0.084066296 4 6 0.042375138 -0.038277931 0.064241249 5 6 0.010987169 -0.056824675 -0.016391113 6 1 0.017033069 0.009200467 -0.003153095 7 1 -0.017487969 -0.029028775 0.008183821 8 8 -0.064439412 -0.018195321 -0.032220704 9 8 0.050664375 0.011470179 0.033085106 10 6 -0.028461575 -0.000153151 0.004022050 11 1 0.001217781 0.004549185 -0.000471504 12 6 0.002066140 -0.006854664 0.032677202 13 1 -0.002479699 -0.001009008 -0.006492907 14 1 -0.000866597 0.003270759 -0.002179381 15 6 0.011054517 -0.003448867 0.027676121 16 6 -0.002057981 0.114652268 -0.054985125 17 1 0.006720161 -0.056479376 -0.022320391 18 1 0.010737820 0.013607168 0.011185423 19 1 -0.002683797 -0.003035488 0.004290649 20 1 -0.002350801 -0.006889381 0.007615963 21 1 0.007370766 -0.001624154 0.003573129 22 1 0.001131002 0.003298877 0.005760105 23 1 -0.003285587 0.000662980 0.005527317 ------------------------------------------------------------------- Cartesian Forces: Max 0.114652268 RMS 0.031493994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068111127 RMS 0.013477626 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 DE= -4.88D-08 DEPred=-4.89D-08 R= 9.98D-01 Trust test= 9.98D-01 RLast= 3.57D-07 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00383 0.00682 0.00786 0.00959 Eigenvalues --- 0.01074 0.01987 0.02112 0.02980 0.03203 Eigenvalues --- 0.03463 0.04032 0.04219 0.04600 0.04834 Eigenvalues --- 0.04935 0.05185 0.05363 0.06080 0.06290 Eigenvalues --- 0.06941 0.07041 0.07503 0.07867 0.08200 Eigenvalues --- 0.08529 0.09122 0.09479 0.09761 0.09996 Eigenvalues --- 0.10567 0.10922 0.12315 0.13521 0.13958 Eigenvalues --- 0.15051 0.16443 0.17889 0.18226 0.20157 Eigenvalues --- 0.25291 0.27007 0.27922 0.28797 0.29734 Eigenvalues --- 0.31060 0.31450 0.31468 0.34416 0.36139 Eigenvalues --- 0.37153 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37327 0.37478 Eigenvalues --- 0.38488 0.40582 0.51757 RFO step: Lambda=-9.54611273D-02 EMin= 5.14242660D-04 Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 75 Max:0.134398 RMS: 5016.62 Conv:0.266557E-01 Iteration 1 RMS(Cart)= 0.00576420 RMS(Int)= 0.25496735 Iteration 2 RMS(Cart)= 0.00513827 RMS(Int)= 0.25043577 Iteration 3 RMS(Cart)= 0.00438226 RMS(Int)= 0.04783087 New curvilinear step failed, DQL= 3.16D+00 SP=-2.18D-01. ITry= 1 IFail=1 DXMaxC= 7.42D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.119322 RMS: 4514.96 Conv:0.239901E-01 Iteration 1 RMS(Cart)= 0.00528969 RMS(Int)= 0.25407978 Iteration 2 RMS(Cart)= 0.00441036 RMS(Int)= 0.25018734 Iteration 3 RMS(Cart)= 0.00374147 RMS(Int)= 0.21854587 Iteration 4 RMS(Cart)= 0.00323188 RMS(Int)= 0.05048364 Iteration 5 RMS(Cart)= 0.00308141 RMS(Int)= 0.21739497 Iteration 6 RMS(Cart)= 0.00262692 RMS(Int)= 0.21529219 Iteration 7 RMS(Cart)= 0.00234110 RMS(Int)= 0.21299794 Iteration 8 RMS(Cart)= 0.00210424 RMS(Int)= 0.20941945 Iteration 9 RMS(Cart)= 0.00190502 RMS(Int)= 0.04960963 Iteration 10 RMS(Cart)= 0.00201521 RMS(Int)= 0.21023594 Iteration 11 RMS(Cart)= 0.00163839 RMS(Int)= 0.20845560 Iteration 12 RMS(Cart)= 0.00149731 RMS(Int)= 0.20637212 Iteration 13 RMS(Cart)= 0.00137425 RMS(Int)= 0.20191768 Iteration 14 RMS(Cart)= 0.00126953 RMS(Int)= 0.05405388 Iteration 15 RMS(Cart)= 0.00150825 RMS(Int)= 0.20198441 Iteration 16 RMS(Cart)= 0.00112744 RMS(Int)= 0.20016251 Iteration 17 RMS(Cart)= 0.00104360 RMS(Int)= 0.19735633 Iteration 18 RMS(Cart)= 0.00097007 RMS(Int)= 0.05593425 Iteration 19 RMS(Cart)= 0.00128011 RMS(Int)= 0.19890052 Iteration 20 RMS(Cart)= 0.00087967 RMS(Int)= 0.19714771 Iteration 21 RMS(Cart)= 0.00081896 RMS(Int)= 0.19446269 Iteration 22 RMS(Cart)= 0.00076595 RMS(Int)= 0.05787682 Iteration 23 RMS(Cart)= 0.00113947 RMS(Int)= 0.19622393 Iteration 24 RMS(Cart)= 0.00071084 RMS(Int)= 0.19444868 Iteration 25 RMS(Cart)= 0.00066496 RMS(Int)= 0.19138631 Iteration 26 RMS(Cart)= 0.00062653 RMS(Int)= 0.06131223 Iteration 27 RMS(Cart)= 0.00104141 RMS(Int)= 0.19223341 Iteration 28 RMS(Cart)= 0.00059921 RMS(Int)= 0.19030025 Iteration 29 RMS(Cart)= 0.00056347 RMS(Int)= 0.18420473 New curvilinear step failed, DQL= 3.14D+00 SP=-9.04D-01. ITry= 2 IFail=1 DXMaxC= 2.18D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.106581 RMS: 4013.30 Conv:0.213245E-01 Iteration 1 RMS(Cart)= 0.00476381 RMS(Int)= 0.25330241 Iteration 2 RMS(Cart)= 0.00366913 RMS(Int)= 0.25003402 Iteration 3 RMS(Cart)= 0.00317219 RMS(Int)= 0.24153590 Iteration 4 RMS(Cart)= 0.00277801 RMS(Int)= 0.03411347 Iteration 5 RMS(Cart)= 0.00204603 RMS(Int)= 0.24131622 Iteration 6 RMS(Cart)= 0.00237336 RMS(Int)= 0.23944518 Iteration 7 RMS(Cart)= 0.00211980 RMS(Int)= 0.23754275 Iteration 8 RMS(Cart)= 0.00190830 RMS(Int)= 0.23544673 Iteration 9 RMS(Cart)= 0.00172891 RMS(Int)= 0.23232051 Iteration 10 RMS(Cart)= 0.00157515 RMS(Int)= 0.02914873 Iteration 11 RMS(Cart)= 0.00177711 RMS(Int)= 0.23398430 Iteration 12 RMS(Cart)= 0.00138648 RMS(Int)= 0.23248383 Iteration 13 RMS(Cart)= 0.00126789 RMS(Int)= 0.23095088 Iteration 14 RMS(Cart)= 0.00116374 RMS(Int)= 0.22932512 Iteration 15 RMS(Cart)= 0.00107162 RMS(Int)= 0.22743559 Iteration 16 RMS(Cart)= 0.00098969 RMS(Int)= 0.22405597 Iteration 17 RMS(Cart)= 0.00091777 RMS(Int)= 0.03190675 Iteration 18 RMS(Cart)= 0.00130383 RMS(Int)= 0.22475914 Iteration 19 RMS(Cart)= 0.00083240 RMS(Int)= 0.22332650 Iteration 20 RMS(Cart)= 0.00077111 RMS(Int)= 0.22179273 Iteration 21 RMS(Cart)= 0.00071581 RMS(Int)= 0.21999958 Iteration 22 RMS(Cart)= 0.00066622 RMS(Int)= 0.21686093 Iteration 23 RMS(Cart)= 0.00062301 RMS(Int)= 0.03686856 Iteration 24 RMS(Cart)= 0.00111463 RMS(Int)= 0.21771686 Iteration 25 RMS(Cart)= 0.00058294 RMS(Int)= 0.21626829 Iteration 26 RMS(Cart)= 0.00054355 RMS(Int)= 0.21464596 Iteration 27 RMS(Cart)= 0.00050803 RMS(Int)= 0.21244418 Iteration 28 RMS(Cart)= 0.00047658 RMS(Int)= 0.03198515 Iteration 29 RMS(Cart)= 0.00106519 RMS(Int)= 0.22269030 Iteration 30 RMS(Cart)= 0.00044729 RMS(Int)= 0.22131647 Iteration 31 RMS(Cart)= 0.00041800 RMS(Int)= 0.21984002 Iteration 32 RMS(Cart)= 0.00039152 RMS(Int)= 0.21811728 Iteration 33 RMS(Cart)= 0.00036787 RMS(Int)= 0.21524778 Iteration 34 RMS(Cart)= 0.00034867 RMS(Int)= 0.03736692 Iteration 35 RMS(Cart)= 0.00100488 RMS(Int)= 0.21644445 Iteration 36 RMS(Cart)= 0.00035907 RMS(Int)= 0.21500972 Iteration 37 RMS(Cart)= 0.00033758 RMS(Int)= 0.21338561 Iteration 38 RMS(Cart)= 0.00031849 RMS(Int)= 0.21110004 Iteration 39 RMS(Cart)= 0.00030292 RMS(Int)= 0.03756887 Iteration 40 RMS(Cart)= 0.00098641 RMS(Int)= 0.21616869 Iteration 41 RMS(Cart)= 0.00031645 RMS(Int)= 0.21475328 Iteration 42 RMS(Cart)= 0.00029837 RMS(Int)= 0.21317133 Iteration 43 RMS(Cart)= 0.00028240 RMS(Int)= 0.21106794 Iteration 44 RMS(Cart)= 0.00026945 RMS(Int)= 0.01400372 New curvilinear step failed, DQL= 3.14D+00 SP=-2.42D-01. ITry= 3 IFail=1 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.931555E-01 RMS: 3511.63 Conv:0.186590E-01 Iteration 1 RMS(Cart)= 0.00416257 RMS(Int)= 0.25263292 Iteration 2 RMS(Cart)= 0.00302005 RMS(Int)= 0.24978427 Iteration 3 RMS(Cart)= 0.00265567 RMS(Int)= 0.24382379 Iteration 4 RMS(Cart)= 0.00236027 RMS(Int)= 0.02963968 Iteration 5 RMS(Cart)= 0.00134334 RMS(Int)= 0.24405951 Iteration 6 RMS(Cart)= 0.00206352 RMS(Int)= 0.24220595 Iteration 7 RMS(Cart)= 0.00185835 RMS(Int)= 0.24020922 Iteration 8 RMS(Cart)= 0.00168416 RMS(Int)= 0.23757918 Iteration 9 RMS(Cart)= 0.00153434 RMS(Int)= 0.02256908 Iteration 10 RMS(Cart)= 0.00067415 RMS(Int)= 0.24600219 Iteration 11 RMS(Cart)= 0.00138484 RMS(Int)= 0.24424620 Iteration 12 RMS(Cart)= 0.00126811 RMS(Int)= 0.24210000 Iteration 13 RMS(Cart)= 0.00116531 RMS(Int)= 0.23485758 Iteration 14 RMS(Cart)= 0.00107373 RMS(Int)= 0.02432234 Iteration 15 RMS(Cart)= 0.00134455 RMS(Int)= 0.23480630 Iteration 16 RMS(Cart)= 0.00096737 RMS(Int)= 0.23339421 Iteration 17 RMS(Cart)= 0.00089177 RMS(Int)= 0.23193199 Iteration 18 RMS(Cart)= 0.00082413 RMS(Int)= 0.23035566 Iteration 19 RMS(Cart)= 0.00076335 RMS(Int)= 0.22846513 Iteration 20 RMS(Cart)= 0.00070864 RMS(Int)= 0.22431924 Iteration 21 RMS(Cart)= 0.00066070 RMS(Int)= 0.03011597 Iteration 22 RMS(Cart)= 0.00106173 RMS(Int)= 0.22463944 Iteration 23 RMS(Cart)= 0.00060921 RMS(Int)= 0.22323429 Iteration 24 RMS(Cart)= 0.00056625 RMS(Int)= 0.22171919 Iteration 25 RMS(Cart)= 0.00052730 RMS(Int)= 0.21992367 Iteration 26 RMS(Cart)= 0.00049224 RMS(Int)= 0.21653177 Iteration 27 RMS(Cart)= 0.00046227 RMS(Int)= 0.03626645 Iteration 28 RMS(Cart)= 0.00093927 RMS(Int)= 0.21716399 Iteration 29 RMS(Cart)= 0.00044178 RMS(Int)= 0.21572087 Iteration 30 RMS(Cart)= 0.00041297 RMS(Int)= 0.21409187 Iteration 31 RMS(Cart)= 0.00038704 RMS(Int)= 0.21181687 Iteration 32 RMS(Cart)= 0.00036438 RMS(Int)= 0.03588562 Iteration 33 RMS(Cart)= 0.00089731 RMS(Int)= 0.21739370 Iteration 34 RMS(Cart)= 0.00035493 RMS(Int)= 0.21598667 Iteration 35 RMS(Cart)= 0.00033276 RMS(Int)= 0.21443181 Iteration 36 RMS(Cart)= 0.00031287 RMS(Int)= 0.21244826 Iteration 37 RMS(Cart)= 0.00029561 RMS(Int)= 0.20226878 New curvilinear step failed, DQL= 3.14D+00 SP=-9.69D-01. ITry= 4 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.803538E-01 RMS: 3009.97 Conv:0.159934E-01 Iteration 1 RMS(Cart)= 0.00359137 RMS(Int)= 0.25205558 Iteration 2 RMS(Cart)= 0.00244647 RMS(Int)= 0.24968197 Iteration 3 RMS(Cart)= 0.00218260 RMS(Int)= 0.24618728 Iteration 4 RMS(Cart)= 0.00196282 RMS(Int)= 0.02490588 Iteration 5 RMS(Cart)= 0.00060403 RMS(Int)= 0.24827964 Iteration 6 RMS(Cart)= 0.00175750 RMS(Int)= 0.24611207 Iteration 7 RMS(Cart)= 0.00159631 RMS(Int)= 0.24219606 Iteration 8 RMS(Cart)= 0.00145700 RMS(Int)= 0.02206381 Iteration 9 RMS(Cart)= 0.00087941 RMS(Int)= 0.24292025 Iteration 10 RMS(Cart)= 0.00131063 RMS(Int)= 0.24130138 Iteration 11 RMS(Cart)= 0.00120097 RMS(Int)= 0.23951241 Iteration 12 RMS(Cart)= 0.00110421 RMS(Int)= 0.23708022 Iteration 13 RMS(Cart)= 0.00101826 RMS(Int)= 0.01795752 Iteration 14 RMS(Cart)= 0.00059877 RMS(Int)= 0.24369952 Iteration 15 RMS(Cart)= 0.00092834 RMS(Int)= 0.24215076 Iteration 16 RMS(Cart)= 0.00085710 RMS(Int)= 0.24038912 Iteration 17 RMS(Cart)= 0.00079309 RMS(Int)= 0.23773155 Iteration 18 RMS(Cart)= 0.00073559 RMS(Int)= 0.01778954 Iteration 19 RMS(Cart)= 0.00073020 RMS(Int)= 0.23986208 Iteration 20 RMS(Cart)= 0.00067433 RMS(Int)= 0.23845475 Iteration 21 RMS(Cart)= 0.00062467 RMS(Int)= 0.23695171 Iteration 22 RMS(Cart)= 0.00057972 RMS(Int)= 0.23521440 Iteration 23 RMS(Cart)= 0.00053901 RMS(Int)= 0.23242331 Iteration 24 RMS(Cart)= 0.00050249 RMS(Int)= 0.02087679 Iteration 25 RMS(Cart)= 0.00089821 RMS(Int)= 0.23385786 Iteration 26 RMS(Cart)= 0.00046829 RMS(Int)= 0.23252675 Iteration 27 RMS(Cart)= 0.00043506 RMS(Int)= 0.23114144 Iteration 28 RMS(Cart)= 0.00040492 RMS(Int)= 0.22964793 Iteration 29 RMS(Cart)= 0.00037752 RMS(Int)= 0.22788578 Iteration 30 RMS(Cart)= 0.00035280 RMS(Int)= 0.22470638 Iteration 31 RMS(Cart)= 0.00033158 RMS(Int)= 0.02760813 Iteration 32 RMS(Cart)= 0.00081087 RMS(Int)= 0.22552694 Iteration 33 RMS(Cart)= 0.00032416 RMS(Int)= 0.22416141 Iteration 34 RMS(Cart)= 0.00030292 RMS(Int)= 0.22269677 Iteration 35 RMS(Cart)= 0.00028372 RMS(Int)= 0.22099914 Iteration 36 RMS(Cart)= 0.00026658 RMS(Int)= 0.21829200 Iteration 37 RMS(Cart)= 0.00025240 RMS(Int)= 0.03276746 Iteration 38 RMS(Cart)= 0.00076736 RMS(Int)= 0.21985346 Iteration 39 RMS(Cart)= 0.00026109 RMS(Int)= 0.21845710 Iteration 40 RMS(Cart)= 0.00024530 RMS(Int)= 0.21692214 Iteration 41 RMS(Cart)= 0.00023118 RMS(Int)= 0.21500269 Iteration 42 RMS(Cart)= 0.00021907 RMS(Int)= 0.20864745 Iteration 43 RMS(Cart)= 0.00021764 RMS(Int)= 0.04336467 Iteration 44 RMS(Cart)= 0.00072118 RMS(Int)= 0.20864163 Iteration 45 RMS(Cart)= 0.00024016 RMS(Int)= 0.20707100 Iteration 46 RMS(Cart)= 0.00022730 RMS(Int)= 0.20501981 Iteration 47 RMS(Cart)= 0.00021681 RMS(Int)= 0.17632268 New curvilinear step failed, DQL= 3.14D+00 SP=-9.74D-01. ITry= 5 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.664746E-01 RMS: 2508.31 Conv:0.133278E-01 Iteration 1 RMS(Cart)= 0.00297376 RMS(Int)= 0.25158708 Iteration 2 RMS(Cart)= 0.00193730 RMS(Int)= 0.24939387 Iteration 3 RMS(Cart)= 0.00175038 RMS(Int)= 0.24596663 Iteration 4 RMS(Cart)= 0.00159289 RMS(Int)= 0.02110331 Iteration 5 RMS(Cart)= 0.00048877 RMS(Int)= 0.24759519 Iteration 6 RMS(Cart)= 0.00143778 RMS(Int)= 0.24550464 Iteration 7 RMS(Cart)= 0.00131488 RMS(Int)= 0.24135482 Iteration 8 RMS(Cart)= 0.00120669 RMS(Int)= 0.01956012 Iteration 9 RMS(Cart)= 0.00077923 RMS(Int)= 0.24189189 Iteration 10 RMS(Cart)= 0.00109176 RMS(Int)= 0.24034620 Iteration 11 RMS(Cart)= 0.00100444 RMS(Int)= 0.23865295 Iteration 12 RMS(Cart)= 0.00092647 RMS(Int)= 0.23647476 Iteration 13 RMS(Cart)= 0.00085664 RMS(Int)= 0.20439079 New curvilinear step failed, DQL= 3.14D+00 SP=-7.98D-01. ITry= 6 IFail=1 DXMaxC= 8.12D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.523924E-01 RMS: 2006.65 Conv:0.106623E-01 Iteration 1 RMS(Cart)= 0.00237391 RMS(Int)= 0.25121469 Iteration 2 RMS(Cart)= 0.00148254 RMS(Int)= 0.24921774 Iteration 3 RMS(Cart)= 0.00135361 RMS(Int)= 0.24618910 Iteration 4 RMS(Cart)= 0.00124051 RMS(Int)= 0.01696502 Iteration 5 RMS(Cart)= 0.00028373 RMS(Int)= 0.24833317 Iteration 6 RMS(Cart)= 0.00113405 RMS(Int)= 0.24577794 Iteration 7 RMS(Cart)= 0.00104375 RMS(Int)= 0.01472877 Iteration 8 RMS(Cart)= 0.00005790 RMS(Int)= 0.25093315 Iteration 9 RMS(Cart)= 0.00096195 RMS(Int)= 0.01393792 Iteration 10 RMS(Cart)= 0.00000659 RMS(Int)= 0.01393205 Iteration 11 RMS(Cart)= 0.00000656 RMS(Int)= 0.01392619 Iteration 12 RMS(Cart)= 0.00000654 RMS(Int)= 0.01392036 Iteration 13 RMS(Cart)= 0.00000651 RMS(Int)= 0.01391456 Iteration 14 RMS(Cart)= 0.00000648 RMS(Int)= 0.01390877 Iteration 15 RMS(Cart)= 0.00000646 RMS(Int)= 0.01390301 Iteration 16 RMS(Cart)= 0.00000643 RMS(Int)= 0.01389728 Iteration 17 RMS(Cart)= 0.00000641 RMS(Int)= 0.01389157 Iteration 18 RMS(Cart)= 0.00000638 RMS(Int)= 0.01388588 Iteration 19 RMS(Cart)= 0.00000634 RMS(Int)= 0.25064707 New curvilinear step failed, DQL= 3.14D+00 SP=-7.66D-01. ITry= 7 IFail=1 DXMaxC= 4.73D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.390603E-01 RMS: 1504.99 Conv:0.799670E-02 Iteration 1 RMS(Cart)= 0.00177970 RMS(Int)= 0.25094151 Iteration 2 RMS(Cart)= 0.00107276 RMS(Int)= 0.24910038 Iteration 3 RMS(Cart)= 0.00098737 RMS(Int)= 0.24639374 Iteration 4 RMS(Cart)= 0.00091106 RMS(Int)= 0.01272154 Iteration 5 RMS(Cart)= 0.00012477 RMS(Int)= 0.24931977 Iteration 6 RMS(Cart)= 0.00083991 RMS(Int)= 0.23599689 Iteration 7 RMS(Cart)= 0.00077913 RMS(Int)= 0.01866149 Iteration 8 RMS(Cart)= 0.00076043 RMS(Int)= 0.23589028 Iteration 9 RMS(Cart)= 0.00070138 RMS(Int)= 0.23450916 Iteration 10 RMS(Cart)= 0.00064820 RMS(Int)= 0.23306792 Iteration 11 RMS(Cart)= 0.00060019 RMS(Int)= 0.23149633 Iteration 12 RMS(Cart)= 0.00055669 RMS(Int)= 0.22955752 Iteration 13 RMS(Cart)= 0.00051717 RMS(Int)= 0.22391141 Iteration 14 RMS(Cart)= 0.00048335 RMS(Int)= 0.02787910 Iteration 15 RMS(Cart)= 0.00057597 RMS(Int)= 0.22400720 Iteration 16 RMS(Cart)= 0.00043626 RMS(Int)= 0.22261162 Iteration 17 RMS(Cart)= 0.00040513 RMS(Int)= 0.22110257 Iteration 18 RMS(Cart)= 0.00037680 RMS(Int)= 0.21930466 Iteration 19 RMS(Cart)= 0.00035100 RMS(Int)= 0.21580399 Iteration 20 RMS(Cart)= 0.00032804 RMS(Int)= 0.03493092 Iteration 21 RMS(Cart)= 0.00046561 RMS(Int)= 0.21637644 Iteration 22 RMS(Cart)= 0.00030101 RMS(Int)= 0.21493569 Iteration 23 RMS(Cart)= 0.00028045 RMS(Int)= 0.21330809 Iteration 24 RMS(Cart)= 0.00026205 RMS(Int)= 0.21103143 Iteration 25 RMS(Cart)= 0.00024489 RMS(Int)= 0.03467876 Iteration 26 RMS(Cart)= 0.00041942 RMS(Int)= 0.21658640 Iteration 27 RMS(Cart)= 0.00022728 RMS(Int)= 0.21517954 Iteration 28 RMS(Cart)= 0.00021212 RMS(Int)= 0.21362575 Iteration 29 RMS(Cart)= 0.00019837 RMS(Int)= 0.21164803 Iteration 30 RMS(Cart)= 0.00018608 RMS(Int)= 0.20217120 Iteration 31 RMS(Cart)= 0.00018067 RMS(Int)= 0.04881819 Iteration 32 RMS(Cart)= 0.00036779 RMS(Int)= 0.20198218 Iteration 33 RMS(Cart)= 0.00017731 RMS(Int)= 0.20025473 Iteration 34 RMS(Cart)= 0.00016676 RMS(Int)= 0.19734509 Iteration 35 RMS(Cart)= 0.00015833 RMS(Int)= 0.05245297 Iteration 36 RMS(Cart)= 0.00034730 RMS(Int)= 0.19845699 Iteration 37 RMS(Cart)= 0.00015915 RMS(Int)= 0.19675684 Iteration 38 RMS(Cart)= 0.00015009 RMS(Int)= 0.19405091 Iteration 39 RMS(Cart)= 0.00014296 RMS(Int)= 0.05528443 Iteration 40 RMS(Cart)= 0.00033433 RMS(Int)= 0.19561875 Iteration 41 RMS(Cart)= 0.00014717 RMS(Int)= 0.19386826 Iteration 42 RMS(Cart)= 0.00013922 RMS(Int)= 0.19077156 Iteration 43 RMS(Cart)= 0.00013378 RMS(Int)= 0.05921000 Iteration 44 RMS(Cart)= 0.00032194 RMS(Int)= 0.19160350 Iteration 45 RMS(Cart)= 0.00014124 RMS(Int)= 0.18967614 Iteration 46 RMS(Cart)= 0.00013411 RMS(Int)= 0.18337301 Iteration 47 RMS(Cart)= 0.00013412 RMS(Int)= 0.06738527 Iteration 48 RMS(Cart)= 0.00030156 RMS(Int)= 0.18312757 Iteration 49 RMS(Cart)= 0.00014342 RMS(Int)= 0.18018044 Iteration 50 RMS(Cart)= 0.00013793 RMS(Int)= 0.06956433 Iteration 51 RMS(Cart)= 0.00029238 RMS(Int)= 0.18117540 Iteration 52 RMS(Cart)= 0.00014554 RMS(Int)= 0.17868363 Iteration 53 RMS(Cart)= 0.00013893 RMS(Int)= 0.06957672 Iteration 54 RMS(Cart)= 0.00029031 RMS(Int)= 0.18126805 Iteration 55 RMS(Cart)= 0.00014474 RMS(Int)= 0.17900419 Iteration 56 RMS(Cart)= 0.00013817 RMS(Int)= 0.06550617 Iteration 57 RMS(Cart)= 0.00029981 RMS(Int)= 0.18542546 Iteration 58 RMS(Cart)= 0.00013879 RMS(Int)= 0.18346142 Iteration 59 RMS(Cart)= 0.00013215 RMS(Int)= 0.17555597 Iteration 60 RMS(Cart)= 0.00013545 RMS(Int)= 0.07524797 Iteration 61 RMS(Cart)= 0.00027981 RMS(Int)= 0.17504400 Iteration 62 RMS(Cart)= 0.00014570 RMS(Int)= 0.16796896 Iteration 63 RMS(Cart)= 0.00014681 RMS(Int)= 0.08278953 Iteration 64 RMS(Cart)= 0.00025982 RMS(Int)= 0.16730354 Iteration 65 RMS(Cart)= 0.00015540 RMS(Int)= 0.07327136 Iteration 66 RMS(Cart)= 0.00027850 RMS(Int)= 0.17765453 Iteration 67 RMS(Cart)= 0.00014742 RMS(Int)= 0.17537853 Iteration 68 RMS(Cart)= 0.00014077 RMS(Int)= 0.06949869 Iteration 69 RMS(Cart)= 0.00028910 RMS(Int)= 0.18141286 Iteration 70 RMS(Cart)= 0.00014144 RMS(Int)= 0.17927749 Iteration 71 RMS(Cart)= 0.00013496 RMS(Int)= 0.04267008 New curvilinear step failed, DQL= 3.14D+00 SP=-9.63D-01. ITry= 8 IFail=1 DXMaxC= 8.17D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 76 Max:0.266074E-01 RMS: 1003.32 Conv:0.533113E-02 Iteration 1 RMS(Cart)= 0.00119070 RMS(Int)= 0.25076829 Iteration 2 RMS(Cart)= 0.00069316 RMS(Int)= 0.24909300 Iteration 3 RMS(Cart)= 0.00064190 RMS(Int)= 0.24684804 Iteration 4 RMS(Cart)= 0.00059519 RMS(Int)= 0.01750075 New curvilinear step failed, DQL= 3.14D+00 SP=-8.67D-01. ITry= 9 IFail=1 DXMaxC= 1.50D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 75 Max:0.127646E-01 RMS: 501.662 Conv:0.266557E-02 Iteration 1 RMS(Cart)= 0.00059256 RMS(Int)= 0.25069720 Iteration 2 RMS(Cart)= 0.00034083 RMS(Int)= 0.24916375 Iteration 3 RMS(Cart)= 0.00031665 RMS(Int)= 0.24729222 Iteration 4 RMS(Cart)= 0.00029412 RMS(Int)= 0.24289106 Iteration 5 RMS(Cart)= 0.00026310 RMS(Int)= 0.24140812 Iteration 6 RMS(Cart)= 0.00026276 RMS(Int)= 0.23926909 Iteration 7 RMS(Cart)= 0.00018452 RMS(Int)= 0.23744243 Iteration 8 RMS(Cart)= 0.00304333 RMS(Int)= 0.22726387 Iteration 9 RMS(Cart)= 0.00121769 RMS(Int)= 0.21722335 Iteration 10 RMS(Cart)= 0.00006180 RMS(Int)= 0.19774532 Iteration 11 RMS(Cart)= 0.00000016 RMS(Int)= 0.19271205 ITry=10 IFail=0 DXMaxC= 2.43D-02 DCOld= 1.00D+10 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49323 0.04780 0.00000 0.09092 0.00811 2.50135 R2 2.06409 0.00390 0.00000 0.00262 0.00021 2.06430 R3 2.84290 -0.00320 0.00000 -0.00421 -0.00117 2.84173 R4 2.74033 0.01063 0.00000 0.02240 0.00234 2.74267 R5 2.05134 0.00644 0.00000 0.00701 0.00056 2.05190 R6 2.99581 -0.03174 0.00000 -0.02636 -0.00236 2.99345 R7 3.57524 -0.04038 0.00000 -0.23591 -0.02173 3.55351 R8 2.04391 -0.00013 0.00000 0.00320 0.00015 2.04406 R9 2.83935 0.00396 0.00000 0.00435 -0.00240 2.83695 R10 2.92953 -0.05333 0.00000 -0.07118 -0.00613 2.92340 R11 2.09095 -0.00667 0.00000 -0.00431 -0.00041 2.09054 R12 2.79083 -0.04552 0.00000 -0.06907 -0.00907 2.78176 R13 3.05723 -0.02911 0.00000 -0.04040 -0.00499 3.05224 R14 2.07765 -0.00079 0.00000 0.00589 0.00069 2.07835 R15 2.91604 -0.06811 0.00000 -0.16377 -0.01333 2.90272 R16 3.20481 -0.05582 0.00000 -0.22090 -0.02122 3.18359 R17 2.10790 -0.00318 0.00000 0.00396 0.00051 2.10842 R18 2.97152 -0.00783 0.00000 -0.00921 -0.00121 2.97031 R19 2.06796 0.00444 0.00000 0.01447 0.00129 2.06925 R20 2.06060 0.00330 0.00000 0.01140 0.00121 2.06181 R21 2.89331 0.01245 0.00000 0.01207 0.00126 2.89457 R22 2.04016 0.00474 0.00000 0.01186 0.00100 2.04117 R23 2.04238 0.00374 0.00000 0.01019 0.00096 2.04334 R24 2.20981 -0.02615 0.00000 -0.02901 0.00168 2.21149 R25 2.12971 -0.00631 0.00000 0.00006 0.00027 2.12998 A1 1.94389 0.01240 0.00000 0.07577 0.00755 1.95144 A2 1.97859 -0.00660 0.00000 -0.01007 -0.00111 1.97748 A3 2.00573 0.00562 0.00000 0.04471 0.00395 2.00968 A4 2.10147 -0.00973 0.00000 -0.02925 -0.00279 2.09868 A5 2.00906 0.01793 0.00000 0.08241 0.00750 2.01656 A6 2.11909 -0.00568 0.00000 -0.02785 -0.00244 2.11664 A7 2.10756 0.00137 0.00000 -0.00205 -0.00014 2.10743 A8 1.60056 0.01278 0.00000 0.07063 0.00666 1.60722 A9 2.06813 -0.00344 0.00000 -0.01174 -0.00116 2.06697 A10 1.56186 0.00104 0.00000 0.04638 0.00396 1.56583 A11 2.04948 -0.00192 0.00000 -0.01999 -0.00188 2.04760 A12 1.87151 -0.00257 0.00000 -0.02370 -0.00196 1.86955 A13 1.99463 0.00068 0.00000 -0.01986 -0.00261 1.99202 A14 1.70586 0.01013 0.00000 0.10106 0.01071 1.71656 A15 1.93423 -0.00323 0.00000 -0.00685 -0.00036 1.93387 A16 1.82607 -0.00326 0.00000 -0.03884 -0.00452 1.82155 A17 2.04502 -0.00035 0.00000 0.00032 0.00027 2.04529 A18 1.92199 -0.00229 0.00000 -0.02102 -0.00200 1.91999 A19 1.94695 -0.00701 0.00000 -0.04018 -0.00531 1.94164 A20 1.87357 0.00955 0.00000 0.02385 0.00370 1.87727 A21 2.01066 -0.00408 0.00000 -0.01548 -0.00117 2.00950 A22 1.80161 0.00724 0.00000 0.07920 0.00749 1.80910 A23 1.89784 -0.00126 0.00000 -0.02640 -0.00173 1.89611 A24 1.92158 -0.00308 0.00000 -0.00954 -0.00199 1.91959 A25 2.00311 -0.00147 0.00000 0.02788 0.00549 2.00860 A26 1.89234 -0.00569 0.00000 0.04161 0.00871 1.90105 A27 2.00176 0.00130 0.00000 0.00076 -0.00006 2.00170 A28 1.91405 -0.00291 0.00000 0.00972 0.00061 1.91465 A29 1.81305 0.00329 0.00000 -0.01352 -0.00051 1.81254 A30 1.85793 0.00225 0.00000 -0.00458 -0.00007 1.85786 A31 1.90846 -0.01211 0.00000 -0.03346 -0.00383 1.90463 A32 1.97181 0.00843 0.00000 0.04309 0.00403 1.97584 A33 1.90939 -0.00356 0.00000 -0.01011 -0.00102 1.90837 A34 1.91887 0.00052 0.00000 0.00129 0.00039 1.91926 A35 1.83020 0.00705 0.00000 0.04092 0.00338 1.83358 A36 1.91642 -0.00059 0.00000 -0.00856 -0.00090 1.91552 A37 1.90559 0.00393 0.00000 0.00384 0.00069 1.90628 A38 1.98092 -0.00708 0.00000 -0.02543 -0.00237 1.97855 A39 1.96144 -0.00128 0.00000 -0.01193 -0.00111 1.96033 A40 1.85369 -0.00259 0.00000 -0.01796 -0.00148 1.85221 A41 1.86947 -0.00400 0.00000 -0.02327 -0.00231 1.86716 A42 1.93098 0.00636 0.00000 0.03219 0.00286 1.93384 A43 1.94753 0.00097 0.00000 0.01473 0.00142 1.94895 A44 1.89670 0.00011 0.00000 0.00352 0.00036 1.89706 A45 1.71465 0.01875 0.00000 0.01568 -0.00398 1.71067 A46 1.42694 0.02729 0.00000 0.14261 0.00398 1.43092 A47 2.16425 -0.01262 0.00000 -0.08180 -0.00790 2.15635 A48 3.14159 0.04472 0.00000 0.15375 0.00000 3.14159 A49 1.35403 0.00003 0.00000 0.04627 0.00699 1.36102 A50 1.78756 -0.01695 0.00000 -0.10443 -0.00699 1.78057 D1 2.53430 0.00342 0.00000 0.04199 0.00418 2.53847 D2 -0.94824 0.01029 0.00000 0.11508 0.01083 -0.93741 D3 0.24003 -0.01000 0.00000 -0.08207 -0.00748 0.23255 D4 3.04068 -0.00313 0.00000 -0.00897 -0.00082 3.03986 D5 -0.97039 0.00581 0.00000 0.02416 0.00288 -0.96751 D6 -3.05942 0.00416 0.00000 0.02242 0.00257 -3.05685 D7 1.11159 -0.00614 0.00000 -0.02547 -0.00218 1.10941 D8 3.04941 -0.01118 0.00000 -0.11861 -0.01086 3.03856 D9 0.96039 -0.01283 0.00000 -0.12035 -0.01117 0.94922 D10 -1.15179 -0.02313 0.00000 -0.16824 -0.01592 -1.16771 D11 0.43773 0.01364 0.00000 0.12744 0.01156 0.44929 D12 -1.14038 0.00478 0.00000 0.03148 0.00298 -1.13740 D13 -3.07232 0.00101 0.00000 0.02003 0.00160 -3.07071 D14 -2.34118 0.00179 0.00000 0.02816 0.00258 -2.33861 D15 2.36389 -0.00708 0.00000 -0.06780 -0.00600 2.35789 D16 0.43195 -0.01084 0.00000 -0.07925 -0.00738 0.42458 D17 -0.37542 -0.01459 0.00000 -0.10307 -0.00953 -0.38495 D18 1.54322 -0.01274 0.00000 -0.09997 -0.00983 1.53339 D19 -2.73228 -0.01146 0.00000 -0.07690 -0.00699 -2.73927 D20 1.22469 0.00091 0.00000 0.00670 0.00058 1.22527 D21 -3.13985 0.00276 0.00000 0.00980 0.00027 -3.13958 D22 -1.13217 0.00404 0.00000 0.03287 0.00312 -1.12905 D23 3.13082 -0.00177 0.00000 0.00160 0.00018 3.13100 D24 -1.23372 0.00008 0.00000 0.00471 -0.00013 -1.23385 D25 0.77397 0.00135 0.00000 0.02778 0.00272 0.77668 D26 0.91445 0.00479 0.00000 0.01443 0.00131 0.91575 D27 -1.19928 -0.00058 0.00000 -0.00639 -0.00059 -1.19987 D28 3.05934 0.00244 0.00000 0.00928 0.00080 3.06013 D29 -1.19309 0.00329 0.00000 0.01460 0.00123 -1.19186 D30 2.97637 -0.00208 0.00000 -0.00621 -0.00067 2.97570 D31 0.95180 0.00094 0.00000 0.00946 0.00072 0.95252 D32 3.01921 0.00538 0.00000 0.02339 0.00215 3.02136 D33 0.90548 0.00001 0.00000 0.00257 0.00025 0.90574 D34 -1.11908 0.00303 0.00000 0.01825 0.00164 -1.11744 D35 1.68069 0.01466 0.00000 0.11825 0.01127 1.69196 D36 -0.28105 0.00428 0.00000 0.03117 0.00300 -0.27804 D37 -2.42811 0.00374 0.00000 0.03581 0.00355 -2.42456 D38 -0.16392 0.00434 0.00000 0.02927 0.00227 -0.16165 D39 -2.12566 -0.00605 0.00000 -0.05781 -0.00600 -2.13166 D40 2.01047 -0.00658 0.00000 -0.05317 -0.00546 2.00501 D41 -2.29756 0.01003 0.00000 0.08615 0.00814 -2.28941 D42 2.02389 -0.00035 0.00000 -0.00093 -0.00012 2.02377 D43 -0.12317 -0.00089 0.00000 0.00370 0.00042 -0.12275 D44 -2.07466 -0.00500 0.00000 -0.01469 -0.00037 -2.07503 D45 -0.02091 -0.00151 0.00000 -0.01031 -0.00059 -0.02150 D46 2.19118 -0.00543 0.00000 -0.04784 -0.00438 2.18680 D47 0.27278 -0.00731 0.00000 -0.02447 -0.00101 0.27178 D48 2.27937 0.00463 0.00000 0.02864 0.00501 2.28437 D49 -1.96348 0.00418 0.00000 0.04582 0.00572 -1.95776 D50 0.95479 0.00357 0.00000 0.01501 0.00127 0.95606 D51 3.07479 0.00233 0.00000 0.02452 0.00195 3.07674 D52 -1.07303 0.00691 0.00000 0.05452 0.00456 -1.06846 D53 -1.10387 0.00393 0.00000 0.01236 0.00206 -1.10181 D54 1.01613 0.00268 0.00000 0.02186 0.00274 1.01887 D55 -3.13169 0.00727 0.00000 0.05187 0.00536 -3.12633 D56 -3.12736 0.00296 0.00000 0.00568 0.00103 -3.12633 D57 -1.00736 0.00171 0.00000 0.01519 0.00171 -1.00565 D58 1.12801 0.00630 0.00000 0.04519 0.00433 1.13234 D59 0.16315 -0.00024 0.00000 -0.00023 -0.00037 0.16279 D60 -2.97844 -0.01020 0.00000 -0.03447 -0.00037 -2.97881 D61 -1.24247 -0.01222 0.00000 -0.06359 -0.00590 -1.24837 D62 -0.25507 0.00176 0.00000 0.00913 0.00040 -0.25467 D63 -0.04418 0.00000 0.00000 -0.00340 -2.41491 -2.45909 D64 1.89415 -0.01432 0.00000 -0.07595 -0.00682 1.88733 D65 0.93427 0.00304 0.00000 0.02867 0.00270 0.93698 D66 3.04010 0.00039 0.00000 0.01254 0.00119 3.04129 D67 -1.10762 -0.00358 0.00000 0.00732 0.00059 -1.10703 D68 3.07887 0.00016 0.00000 0.00432 0.00036 3.07923 D69 -1.09849 -0.00249 0.00000 -0.01181 -0.00116 -1.09964 D70 1.03698 -0.00645 0.00000 -0.01703 -0.00176 1.03522 D71 -1.13869 0.00015 0.00000 0.00317 0.00021 -1.13847 D72 0.96714 -0.00249 0.00000 -0.01296 -0.00130 0.96584 D73 3.10261 -0.00646 0.00000 -0.01818 -0.00190 3.10071 D74 0.11827 -0.00293 0.00000 -0.01517 -0.00169 0.11658 D75 2.18706 -0.00276 0.00000 -0.02396 -0.00236 2.18470 D76 -1.98209 0.00243 0.00000 0.01271 0.00105 -1.98103 D77 -1.92623 -0.00439 0.00000 -0.02683 -0.00262 -1.92885 D78 0.14257 -0.00422 0.00000 -0.03563 -0.00330 0.13927 D79 2.25660 0.00097 0.00000 0.00105 0.00012 2.25673 D80 2.21289 -0.00162 0.00000 -0.00094 -0.00033 2.21256 D81 -2.00150 -0.00145 0.00000 -0.00974 -0.00100 -2.00251 D82 0.11253 0.00374 0.00000 0.02693 0.00241 0.11495 Item Value Threshold Converged? Maximum Force 0.068111 0.000450 NO RMS Force 0.013478 0.000300 NO Maximum Displacement 0.024252 0.001800 NO RMS Displacement 0.005595 0.001200 NO Predicted change in Energy=-5.123342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.925134 -0.761394 -0.501358 2 6 0 -1.919395 -0.143304 0.097404 3 6 0 -2.109069 1.177227 0.668950 4 6 0 -3.542777 1.656510 1.142268 5 6 0 -4.680303 0.916491 0.500272 6 1 0 -1.098388 -0.780794 0.411334 7 1 0 -2.585474 -1.364589 -1.346393 8 8 0 -3.496484 1.109377 2.588538 9 8 0 -5.165981 -0.170374 1.366159 10 6 0 -4.091940 0.142433 -0.789476 11 1 0 -4.934882 -0.454458 -1.211390 12 6 0 -3.511234 1.195537 -1.801587 13 1 0 -3.054295 0.671718 -2.647666 14 1 0 -4.309302 1.847883 -2.159288 15 6 0 -2.422773 1.939034 -1.021401 16 6 0 -4.573137 0.066800 2.925149 17 1 0 -4.161315 0.231548 4.008105 18 1 0 -5.665233 0.316747 3.048782 19 1 0 -5.536648 1.540613 0.205768 20 1 0 -3.602705 2.761048 1.157183 21 1 0 -1.480039 1.900922 -1.547233 22 1 0 -2.686282 2.974760 -0.857015 23 1 0 -1.251758 1.683206 1.092044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323655 0.000000 3 C 2.407039 1.451359 0.000000 4 C 2.988185 2.639401 1.584064 0.000000 5 C 2.626629 2.984641 2.589918 1.501251 0.000000 6 H 2.042152 1.085817 2.218488 3.528420 3.964695 7 H 1.092381 2.004931 3.278628 4.029504 3.605802 8 O 3.657005 3.203462 2.369460 1.546995 2.408213 9 O 2.976293 3.485799 3.412746 2.454062 1.472045 10 C 1.503779 2.363927 2.670127 2.515083 1.615174 11 H 2.153473 3.301958 3.766071 3.454540 2.207736 12 C 2.421505 2.816489 2.840766 2.979895 2.596756 13 H 2.584014 3.080206 3.485532 3.946141 3.551525 14 H 3.387179 3.843064 3.645509 3.394770 2.842252 15 C 2.795555 2.416867 1.880438 2.452691 2.908183 16 C 3.891371 3.883636 3.520669 2.601439 2.571670 17 H 4.780098 4.523307 4.031871 3.259774 3.611563 18 H 4.612378 4.790990 4.364668 3.151917 2.797264 19 H 3.552362 3.991471 3.477770 2.205899 1.099813 20 H 3.951894 3.520217 2.231100 1.106264 2.234982 21 H 3.204697 2.660211 2.414721 3.398241 3.924675 22 H 3.760637 3.349829 2.427522 2.543324 3.170933 23 H 3.363806 2.184305 1.081668 2.291725 3.562719 6 7 8 9 10 6 H 0.000000 7 H 2.375258 0.000000 8 O 3.750177 4.736468 0.000000 9 O 4.222513 3.929771 2.432939 0.000000 10 C 3.354944 2.202433 3.563780 2.428615 0.000000 11 H 4.178328 2.523150 4.353622 2.603434 1.115725 12 C 3.824229 2.760159 4.390995 3.826031 1.571819 13 H 3.910607 2.461636 5.273036 4.612930 2.193107 14 H 4.881395 3.735286 4.873184 4.151631 2.198225 15 C 3.347266 3.323555 3.856533 4.204192 2.463267 16 C 4.371677 4.923997 1.536052 1.684685 3.746425 17 H 4.831472 5.805306 1.796596 2.854956 4.798910 18 H 5.386725 5.624000 2.354477 1.821472 4.151850 19 H 5.012918 4.422537 3.166359 2.100328 2.243345 20 H 4.401425 4.931890 2.188168 3.328774 3.299390 21 H 3.342640 3.453388 4.668746 5.134616 3.238596 22 H 4.270164 4.368020 4.000989 4.580750 3.162674 23 H 2.560895 4.124783 2.758182 4.339590 3.739082 11 12 13 14 15 11 H 0.000000 12 C 2.257784 0.000000 13 H 2.620643 1.095002 0.000000 14 H 2.567223 1.091063 1.787993 0.000000 15 C 3.474995 1.531739 2.156304 2.205014 0.000000 16 C 4.184916 4.974305 5.807673 5.393827 4.868735 17 H 5.320915 5.924897 6.761548 6.377397 5.588736 18 H 4.390585 5.379411 6.276347 5.595260 5.450849 19 H 2.520072 2.872430 3.880611 2.682216 3.370594 20 H 4.210025 3.348658 4.375263 3.511714 2.610397 21 H 4.194824 2.165183 2.280390 2.895195 1.080138 22 H 4.115983 2.176786 2.940385 2.366424 1.081290 23 H 4.841572 3.703532 4.272900 4.466190 2.429686 16 17 18 19 20 16 C 0.000000 17 H 1.170271 0.000000 18 H 1.127135 1.785869 0.000000 19 H 3.239678 4.250055 3.097921 0.000000 20 H 3.365474 3.852036 3.715748 2.476851 0.000000 21 H 5.738768 6.390449 6.414734 4.433837 3.543923 22 H 5.130420 5.776705 5.585197 3.363164 2.223172 23 H 4.123664 4.367637 5.017450 4.377911 2.587071 21 22 23 21 H 0.000000 22 H 1.756289 0.000000 23 H 2.658062 2.743137 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966342 -0.564845 1.462458 2 6 0 0.908444 0.756361 1.406557 3 6 0 0.461440 1.417900 0.194535 4 6 0 -0.503467 0.679946 -0.822144 5 6 0 -0.474423 -0.817488 -0.719181 6 1 0 0.891324 1.265201 2.365612 7 1 0 1.802830 -0.908865 2.075023 8 8 0 -1.853565 1.082538 -0.183123 9 8 0 -1.579301 -1.316331 0.115875 10 6 0 0.847519 -1.222987 0.115579 11 1 0 0.814931 -2.331268 0.240054 12 6 0 2.119990 -0.724033 -0.660616 13 1 0 3.014628 -0.940388 -0.067452 14 1 0 2.187807 -1.226377 -1.626778 15 6 0 1.946160 0.793440 -0.775877 16 6 0 -2.718301 -0.089483 0.304787 17 1 0 -3.509510 0.762749 0.436020 18 1 0 -3.251966 -0.800557 -0.388041 19 1 0 -0.490924 -1.352231 -1.680100 20 1 0 -0.417868 1.118752 -1.834044 21 1 0 2.805742 1.309608 -0.374146 22 1 0 1.805018 1.102263 -1.802471 23 1 0 0.488692 2.498598 0.157716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0055371 1.0624367 0.9625426 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 380.3861657425 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002575 -0.000891 0.000593 Ang= -0.32 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) = 0.123334550233 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 1.0033 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 -0.009920397 0.023323512 -0.053393641 2 6 0.018633010 -0.024466809 0.067779431 3 6 -0.044425580 0.060673647 -0.083239375 4 6 0.041705787 -0.036946952 0.063511859 5 6 0.010293408 -0.054337352 -0.016755416 6 1 0.015906423 0.009073842 -0.003526050 7 1 -0.017202016 -0.027909194 0.008935852 8 8 -0.060264482 -0.016459560 -0.030623218 9 8 0.047646631 0.007022084 0.032706556 10 6 -0.027710977 -0.000355394 0.003992875 11 1 0.001442795 0.004673805 -0.000702207 12 6 0.002072163 -0.006559411 0.031316602 13 1 -0.002486872 -0.000745395 -0.006213169 14 1 -0.000725978 0.003056492 -0.002128597 15 6 0.011110655 -0.004058577 0.028171614 16 6 -0.002816935 0.114671001 -0.054949864 17 1 0.006702939 -0.056649455 -0.022263787 18 1 0.010172152 0.013174801 0.011590237 19 1 -0.002855026 -0.002843040 0.004146294 20 1 -0.002289206 -0.006572773 0.007558028 21 1 0.006945191 -0.001533246 0.003135871 22 1 0.001067011 0.003269461 0.005175055 23 1 -0.003000697 0.000498515 0.005775049 ------------------------------------------------------------------- Cartesian Forces: Max 0.114671001 RMS 0.030757322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067931888 RMS 0.014078354 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -7.59D-03 DEPred=-5.12D-03 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.42D+00 DXNew= 2.4000D+00 7.2472D+00 Trust test= 1.48D+00 RLast= 2.42D+00 DXMaxT set to 2.40D+00 ITU= 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00383 0.00669 0.00782 0.00955 Eigenvalues --- 0.01069 0.01971 0.02108 0.02987 0.03213 Eigenvalues --- 0.03466 0.04031 0.04226 0.04600 0.04842 Eigenvalues --- 0.04927 0.05199 0.05363 0.06250 0.06288 Eigenvalues --- 0.06971 0.07099 0.07507 0.07880 0.08200 Eigenvalues --- 0.08595 0.09094 0.09594 0.09759 0.10013 Eigenvalues --- 0.10635 0.11109 0.12756 0.13548 0.14190 Eigenvalues --- 0.15064 0.16479 0.18228 0.19786 0.20125 Eigenvalues --- 0.25467 0.27029 0.27958 0.28891 0.29752 Eigenvalues --- 0.31441 0.31463 0.31493 0.35080 0.36831 Eigenvalues --- 0.37213 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37381 0.38286 Eigenvalues --- 0.38881 0.51552 35.45863 RFO step: Lambda=-8.38164732D-02 EMin= 2.28007103D-07 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06092018 RMS(Int)= 0.11323205 Iteration 2 RMS(Cart)= 0.01403021 RMS(Int)= 0.09665493 Iteration 3 RMS(Cart)= 0.00183877 RMS(Int)= 0.08078076 Iteration 4 RMS(Cart)= 0.00068909 RMS(Int)= 0.06492081 Iteration 5 RMS(Cart)= 0.00063895 RMS(Int)= 0.04907931 Iteration 6 RMS(Cart)= 0.00060116 RMS(Int)= 0.03325884 Iteration 7 RMS(Cart)= 0.00056865 RMS(Int)= 0.01750082 Iteration 8 RMS(Cart)= 0.00054197 RMS(Int)= 0.00303014 Iteration 9 RMS(Cart)= 0.00026766 RMS(Int)= 0.00265221 Iteration 10 RMS(Cart)= 0.00005482 RMS(Int)= 0.00265175 Iteration 11 RMS(Cart)= 0.00000060 RMS(Int)= 0.00265175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50135 0.04032 0.01622 0.07481 0.09271 2.59406 R2 2.06430 0.00315 0.00043 0.00178 0.00221 2.06652 R3 2.84173 -0.00318 -0.00234 -0.00319 -0.00452 2.83721 R4 2.74267 0.01045 0.00468 0.02353 0.02884 2.77151 R5 2.05190 0.00568 0.00112 0.00649 0.00761 2.05951 R6 2.99345 -0.03018 -0.00473 -0.03419 -0.03845 2.95500 R7 3.55351 -0.03990 -0.04345 -0.23995 -0.28480 3.26871 R8 2.04406 0.00011 0.00029 0.00282 0.00312 2.04717 R9 2.83695 0.00478 -0.00480 -0.00279 -0.01035 2.82660 R10 2.92340 -0.05356 -0.01226 -0.07800 -0.09115 2.83225 R11 2.09054 -0.00634 -0.00082 -0.00593 -0.00676 2.08378 R12 2.78176 -0.04125 -0.01813 -0.06625 -0.08524 2.69653 R13 3.05224 -0.02807 -0.00999 -0.04411 -0.05450 2.99773 R14 2.07835 -0.00050 0.00138 0.00428 0.00566 2.08401 R15 2.90272 -0.06417 -0.02665 -0.14527 -0.16985 2.73287 R16 3.18359 -0.05285 -0.04243 -0.20294 -0.24277 2.94082 R17 2.10842 -0.00332 0.00103 0.00054 0.00157 2.10998 R18 2.97031 -0.00755 -0.00242 -0.01030 -0.01260 2.95771 R19 2.06925 0.00412 0.00259 0.01182 0.01441 2.08366 R20 2.06181 0.00306 0.00242 0.00921 0.01164 2.07345 R21 2.89457 0.01155 0.00251 0.01343 0.01402 2.90858 R22 2.04117 0.00459 0.00200 0.01061 0.01261 2.05378 R23 2.04334 0.00366 0.00193 0.00906 0.01099 2.05433 R24 2.21149 -0.02622 0.00335 -0.03715 -0.03379 2.17770 R25 2.12998 -0.00566 0.00054 -0.00335 -0.00281 2.12717 A1 1.95144 0.01181 0.01511 0.07810 0.08949 2.04093 A2 1.97748 -0.00594 -0.00221 -0.00708 -0.01129 1.96619 A3 2.00968 0.00533 0.00791 0.04579 0.04631 2.05599 A4 2.09868 -0.00889 -0.00558 -0.02788 -0.03384 2.06483 A5 2.01656 0.01674 0.01500 0.07733 0.09118 2.10774 A6 2.11664 -0.00543 -0.00488 -0.02303 -0.03092 2.08573 A7 2.10743 0.00194 -0.00027 -0.00803 -0.01594 2.09149 A8 1.60722 0.01240 0.01332 0.07299 0.08741 1.69462 A9 2.06697 -0.00356 -0.00232 -0.01049 -0.01365 2.05333 A10 1.56583 0.00172 0.00793 0.04765 0.05693 1.62276 A11 2.04760 -0.00257 -0.00376 -0.01913 -0.02344 2.02417 A12 1.86955 -0.00254 -0.00393 -0.02017 -0.02438 1.84517 A13 1.99202 -0.00115 -0.00522 -0.01734 -0.02145 1.97057 A14 1.71656 0.00791 0.02142 0.09159 0.11380 1.83037 A15 1.93387 -0.00413 -0.00071 -0.00392 -0.00457 1.92930 A16 1.82155 -0.00295 -0.00904 -0.03718 -0.04752 1.77403 A17 2.04529 0.00250 0.00054 -0.00142 -0.00204 2.04324 A18 1.91999 -0.00114 -0.00400 -0.01863 -0.02430 1.89569 A19 1.94164 -0.00722 -0.01061 -0.04085 -0.05525 1.88639 A20 1.87727 0.00928 0.00741 0.02396 0.03117 1.90844 A21 2.00950 -0.00323 -0.00233 -0.01506 -0.01796 1.99153 A22 1.80910 0.00747 0.01497 0.07258 0.08936 1.89845 A23 1.89611 -0.00155 -0.00346 -0.02469 -0.02983 1.86628 A24 1.91959 -0.00355 -0.00398 -0.00576 -0.00922 1.91038 A25 2.00860 -0.00104 0.01098 0.03678 0.05278 2.06138 A26 1.90105 -0.00678 0.01742 0.04771 0.07245 1.97351 A27 2.00170 0.00126 -0.00012 -0.00443 -0.00529 1.99641 A28 1.91465 -0.00280 0.00121 0.01170 0.01276 1.92742 A29 1.81254 0.00313 -0.00102 -0.01135 -0.01278 1.79977 A30 1.85786 0.00202 -0.00015 -0.00212 -0.00092 1.85694 A31 1.90463 -0.01135 -0.00766 -0.03232 -0.04040 1.86423 A32 1.97584 0.00797 0.00806 0.04007 0.04722 2.02306 A33 1.90837 -0.00341 -0.00204 -0.00897 -0.01149 1.89687 A34 1.91926 0.00078 0.00077 0.00211 0.00329 1.92255 A35 1.83358 0.00638 0.00675 0.03801 0.04474 1.87832 A36 1.91552 -0.00069 -0.00180 -0.01000 -0.01195 1.90356 A37 1.90628 0.00356 0.00139 0.00411 0.00553 1.91181 A38 1.97855 -0.00639 -0.00474 -0.02339 -0.02859 1.94996 A39 1.96033 -0.00169 -0.00221 -0.01066 -0.01409 1.94624 A40 1.85221 -0.00200 -0.00297 -0.01613 -0.01840 1.83381 A41 1.86716 -0.00363 -0.00462 -0.02187 -0.02609 1.84107 A42 1.93384 0.00562 0.00573 0.02951 0.03540 1.96925 A43 1.94895 0.00130 0.00284 0.01282 0.01535 1.96429 A44 1.89706 -0.00002 0.00073 0.00367 0.00326 1.90032 A45 1.71067 0.01725 -0.00796 -0.00078 -0.01629 1.69438 A46 1.43092 0.02297 0.00797 0.01665 0.00414 1.43507 A47 2.15635 -0.00851 -0.01581 -0.08144 -0.09939 2.05695 A48 3.14159 -0.06793 -0.00001 -0.02681 -0.01658 3.12501 A49 1.36102 0.01631 0.01398 0.07222 0.09075 1.45177 A50 1.78057 0.00800 -0.01398 -0.06263 -0.07515 1.70543 D1 2.53847 0.00349 0.00835 0.04770 0.05792 2.59639 D2 -0.93741 0.01022 0.02166 0.12717 0.15321 -0.78420 D3 0.23255 -0.00975 -0.01496 -0.08487 -0.09996 0.13259 D4 3.03986 -0.00302 -0.00165 -0.00540 -0.00466 3.03519 D5 -0.96751 0.00552 0.00576 0.02501 0.03298 -0.93454 D6 -3.05685 0.00412 0.00513 0.02216 0.02838 -3.02847 D7 1.10941 -0.00563 -0.00437 -0.02445 -0.02673 1.08268 D8 3.03856 -0.01111 -0.02172 -0.12692 -0.14739 2.89117 D9 0.94922 -0.01252 -0.02234 -0.12978 -0.15198 0.79724 D10 -1.16771 -0.02226 -0.03184 -0.17639 -0.20709 -1.37480 D11 0.44929 0.01362 0.02311 0.13357 0.15575 0.60503 D12 -1.13740 0.00414 0.00597 0.03499 0.03954 -1.09786 D13 -3.07071 0.00061 0.00320 0.01774 0.01936 -3.05135 D14 -2.33861 0.00229 0.00515 0.03029 0.03795 -2.30066 D15 2.35789 -0.00719 -0.01200 -0.06830 -0.07826 2.27964 D16 0.42458 -0.01072 -0.01476 -0.08554 -0.09843 0.32615 D17 -0.38495 -0.01388 -0.01906 -0.10750 -0.12569 -0.51064 D18 1.53339 -0.01342 -0.01967 -0.10692 -0.12747 1.40592 D19 -2.73927 -0.01225 -0.01398 -0.08440 -0.09798 -2.83725 D20 1.22527 0.00162 0.00115 0.00565 0.00816 1.23342 D21 -3.13958 0.00207 0.00055 0.00622 0.00637 -3.13321 D22 -1.12905 0.00324 0.00623 0.02875 0.03586 -1.09319 D23 3.13100 -0.00079 0.00035 0.00532 0.00649 3.13749 D24 -1.23385 -0.00033 -0.00025 0.00589 0.00470 -1.22914 D25 0.77668 0.00084 0.00543 0.02842 0.03419 0.81088 D26 0.91575 0.00434 0.00262 0.01183 0.01528 0.93103 D27 -1.19987 -0.00028 -0.00118 -0.00765 -0.00797 -1.20784 D28 3.06013 0.00241 0.00159 0.00616 0.00839 3.06853 D29 -1.19186 0.00213 0.00246 0.01683 0.01869 -1.17317 D30 2.97570 -0.00248 -0.00134 -0.00265 -0.00455 2.97114 D31 0.95252 0.00020 0.00144 0.01115 0.01180 0.96432 D32 3.02136 0.00467 0.00431 0.02377 0.02826 3.04962 D33 0.90574 0.00005 0.00051 0.00429 0.00501 0.91075 D34 -1.11744 0.00274 0.00328 0.01810 0.02137 -1.09607 D35 1.69196 0.01419 0.02254 0.11037 0.13105 1.82301 D36 -0.27804 0.00384 0.00601 0.03165 0.03707 -0.24098 D37 -2.42456 0.00356 0.00709 0.03107 0.03777 -2.38679 D38 -0.16165 0.00703 0.00453 0.03062 0.03317 -0.12848 D39 -2.13166 -0.00333 -0.01200 -0.04810 -0.06081 -2.19246 D40 2.00501 -0.00361 -0.01091 -0.04868 -0.06010 1.94490 D41 -2.28941 0.00920 0.01628 0.08386 0.09935 -2.19006 D42 2.02377 -0.00116 -0.00024 0.00514 0.00537 2.02914 D43 -0.12275 -0.00144 0.00084 0.00456 0.00607 -0.11668 D44 -2.07503 -0.01147 -0.00075 -0.01764 -0.01575 -2.09078 D45 -0.02150 -0.01070 -0.00119 -0.01390 -0.01385 -0.03535 D46 2.18680 -0.01023 -0.00876 -0.05048 -0.05734 2.12946 D47 0.27178 -0.00356 -0.00202 -0.02304 -0.02391 0.24787 D48 2.28437 0.00805 0.01001 0.02593 0.03385 2.31823 D49 -1.95776 0.00704 0.01144 0.04480 0.05426 -1.90350 D50 0.95606 0.00357 0.00254 0.01404 0.01661 0.97267 D51 3.07674 0.00228 0.00389 0.02455 0.02879 3.10553 D52 -1.06846 0.00659 0.00913 0.05302 0.06175 -1.00672 D53 -1.10181 0.00405 0.00413 0.01461 0.01803 -1.08377 D54 1.01887 0.00275 0.00548 0.02512 0.03022 1.04909 D55 -3.12633 0.00707 0.01072 0.05359 0.06317 -3.06316 D56 -3.12633 0.00352 0.00206 0.00773 0.00917 -3.11716 D57 -1.00565 0.00222 0.00342 0.01824 0.02135 -0.98430 D58 1.13234 0.00654 0.00865 0.04671 0.05431 1.18664 D59 0.16279 0.01042 -0.00073 0.00234 0.00006 0.16285 D60 -2.97881 -0.04486 -0.00074 -0.01947 -0.01133 -2.99014 D61 -1.24837 -0.02005 -0.01179 -0.08093 -0.08983 -1.33820 D62 -0.25467 -0.00643 0.00080 0.00807 0.00979 -0.24487 D63 -2.45909 0.00000 -4.82982 0.01243 1.46546 -0.99363 D64 1.88733 -0.01744 -0.01365 -0.07290 -0.08417 1.80316 D65 0.93698 0.00290 0.00541 0.03171 0.03673 0.97371 D66 3.04129 0.00039 0.00238 0.01504 0.01694 3.05824 D67 -1.10703 -0.00300 0.00118 0.01102 0.01178 -1.09525 D68 3.07923 0.00031 0.00071 0.00333 0.00430 3.08353 D69 -1.09964 -0.00220 -0.00231 -0.01333 -0.01549 -1.11513 D70 1.03522 -0.00559 -0.00351 -0.01735 -0.02065 1.01457 D71 -1.13847 0.00017 0.00043 0.00394 0.00415 -1.13433 D72 0.96584 -0.00234 -0.00260 -0.01272 -0.01564 0.95020 D73 3.10071 -0.00573 -0.00380 -0.01675 -0.02081 3.07990 D74 0.11658 -0.00305 -0.00338 -0.01613 -0.01943 0.09715 D75 2.18470 -0.00290 -0.00473 -0.02363 -0.02846 2.15624 D76 -1.98103 0.00188 0.00211 0.01041 0.01315 -1.96788 D77 -1.92885 -0.00419 -0.00525 -0.02783 -0.03334 -1.96219 D78 0.13927 -0.00403 -0.00659 -0.03532 -0.04237 0.09690 D79 2.25673 0.00074 0.00024 -0.00128 -0.00076 2.25596 D80 2.21256 -0.00150 -0.00066 -0.00177 -0.00280 2.20975 D81 -2.00251 -0.00135 -0.00200 -0.00926 -0.01183 -2.01434 D82 0.11495 0.00343 0.00483 0.02477 0.02978 0.14472 Item Value Threshold Converged? Maximum Force 0.067932 0.000450 NO RMS Force 0.014078 0.000300 NO Maximum Displacement 0.308444 0.001800 NO RMS Displacement 0.066252 0.001200 NO Predicted change in Energy=-5.681419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929742 -0.798245 -0.560571 2 6 0 -1.897866 -0.159496 0.080977 3 6 0 -2.124485 1.201391 0.578576 4 6 0 -3.531792 1.604355 1.128413 5 6 0 -4.647423 0.841076 0.488016 6 1 0 -1.020209 -0.713406 0.413643 7 1 0 -2.659982 -1.510453 -1.345330 8 8 0 -3.564935 1.070830 2.528604 9 8 0 -5.103267 -0.140682 1.417810 10 6 0 -4.104128 0.104012 -0.807367 11 1 0 -4.962178 -0.477664 -1.222211 12 6 0 -3.511795 1.210281 -1.742785 13 1 0 -3.070158 0.724480 -2.628642 14 1 0 -4.305072 1.895137 -2.067714 15 6 0 -2.411456 1.945134 -0.956497 16 6 0 -4.585574 0.103081 2.865009 17 1 0 -4.184258 0.283114 3.930153 18 1 0 -5.632951 0.479969 3.032466 19 1 0 -5.520421 1.459303 0.219949 20 1 0 -3.632223 2.701767 1.167429 21 1 0 -1.449654 1.929388 -1.462315 22 1 0 -2.675438 2.976110 -0.734695 23 1 0 -1.279538 1.727462 1.006233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372718 0.000000 3 C 2.438163 1.466620 0.000000 4 C 2.997935 2.622595 1.563717 0.000000 5 C 2.595638 2.954131 2.550145 1.495773 0.000000 6 H 2.145368 1.089846 2.216546 3.491555 3.946976 7 H 1.093553 2.107192 3.367828 4.072037 3.583402 8 O 3.666049 3.206821 2.427870 1.498760 2.321328 9 O 3.011742 3.473050 3.373220 2.366103 1.426940 10 C 1.501385 2.392944 2.654065 2.515123 1.586333 11 H 2.161328 3.345078 3.756935 3.450543 2.182435 12 C 2.402206 2.794130 2.704334 2.898184 2.530304 13 H 2.572028 3.081837 3.377571 3.886225 3.494985 14 H 3.378953 3.825314 3.498441 3.301173 2.785679 15 C 2.819841 2.401997 1.729726 2.391261 2.881859 16 C 3.910085 3.878602 3.534263 2.525875 2.489689 17 H 4.786413 4.498850 4.039674 3.165619 3.517691 18 H 4.674514 4.803235 4.341815 3.050333 2.752433 19 H 3.523826 3.970231 3.424546 2.191117 1.102811 20 H 3.966050 3.517840 2.207068 1.102689 2.225850 21 H 3.231685 2.635541 2.269496 3.339583 3.900505 22 H 3.786918 3.331961 2.275491 2.467027 3.153113 23 H 3.399595 2.190670 1.083318 2.258922 3.520920 6 7 8 9 10 6 H 0.000000 7 H 2.533402 0.000000 8 O 3.759280 4.742292 0.000000 9 O 4.243551 3.934573 2.251242 0.000000 10 C 3.416078 2.231918 3.514850 2.451442 0.000000 11 H 4.274426 2.526247 4.291706 2.665178 1.116555 12 C 3.815593 2.878533 4.273995 3.787776 1.565150 13 H 3.940217 2.609610 5.192490 4.610403 2.184289 14 H 4.873598 3.850481 4.727941 4.114675 2.199314 15 C 3.298588 3.486264 3.773705 4.151362 2.505415 16 C 4.403143 4.902892 1.446171 1.556216 3.703800 17 H 4.834263 5.776766 1.722904 2.708514 4.741582 18 H 5.436889 5.653797 2.209001 1.809112 4.150056 19 H 5.001009 4.410404 3.050364 2.041774 2.213161 20 H 4.365114 5.000202 2.125389 3.210324 3.297097 21 H 3.269251 3.648436 4.597713 5.092072 3.287428 22 H 4.203688 4.527954 3.882064 4.499114 3.208642 23 H 2.525124 4.233151 2.823441 4.275542 3.728678 11 12 13 14 15 11 H 0.000000 12 C 2.285556 0.000000 13 H 2.646307 1.102628 0.000000 14 H 2.603238 1.097222 1.791673 0.000000 15 C 3.527993 1.539157 2.172545 2.196152 0.000000 16 C 4.145414 4.859080 5.732610 5.255654 4.766954 17 H 5.266005 5.787407 6.667370 6.211894 5.457517 18 H 4.412400 5.275953 6.218990 5.456904 5.332594 19 H 2.478569 2.819383 3.828607 2.626867 3.359423 20 H 4.193799 3.272367 4.316913 3.401402 2.563948 21 H 4.264900 2.201863 2.331985 2.919091 1.086813 22 H 4.170780 2.198611 2.968615 2.366675 1.087104 23 H 4.836360 3.578763 4.174280 4.316378 2.276165 16 17 18 19 20 16 C 0.000000 17 H 1.152389 0.000000 18 H 1.125649 1.715607 0.000000 19 H 3.116025 4.115139 2.980269 0.000000 20 H 3.247126 3.713122 3.523871 2.450863 0.000000 21 H 5.647576 6.266338 6.309029 4.429688 3.503674 22 H 4.986059 5.593709 5.400843 3.362437 2.146807 23 H 4.125958 4.367247 4.961256 4.321486 2.551544 21 22 23 21 H 0.000000 22 H 1.768503 0.000000 23 H 2.482628 2.557047 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 1.019911 -0.717098 1.417857 2 6 0 0.959088 0.653833 1.452539 3 6 0 0.557567 1.363218 0.233307 4 6 0 -0.502050 0.726227 -0.724120 5 6 0 -0.491532 -0.769157 -0.691684 6 1 0 0.983472 1.189100 2.401570 7 1 0 1.764949 -1.196295 2.059064 8 8 0 -1.825713 1.033214 -0.091696 9 8 0 -1.623905 -1.203830 0.059947 10 6 0 0.826527 -1.269752 0.035348 11 1 0 0.765617 -2.384221 0.066054 12 6 0 2.036044 -0.672477 -0.758395 13 1 0 2.969670 -0.952579 -0.242960 14 1 0 2.054947 -1.075881 -1.778593 15 6 0 1.885318 0.859275 -0.754151 16 6 0 -2.669943 -0.075696 0.294314 17 1 0 -3.430979 0.770336 0.476119 18 1 0 -3.234072 -0.614575 -0.517137 19 1 0 -0.565019 -1.241770 -1.685378 20 1 0 -0.465870 1.206898 -1.715870 21 1 0 2.753038 1.367227 -0.341587 22 1 0 1.680087 1.260652 -1.743379 23 1 0 0.595524 2.445796 0.246004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0616708 1.0841236 0.9881862 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 383.7903151280 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999381 -0.032918 -0.009564 0.007970 Ang= -4.03 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) = 0.551859124158E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0015 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 0.039332400 0.037420764 -0.014220062 2 6 -0.022263728 -0.045302809 0.027502737 3 6 -0.032778713 0.044112255 -0.065894559 4 6 0.029252797 -0.019075896 0.050307510 5 6 0.005000976 -0.024921646 -0.023250828 6 1 0.003281491 0.006233583 -0.007137260 7 1 -0.013308725 -0.014640430 0.015465026 8 8 0.001325341 0.015801670 -0.012854531 9 8 0.010348969 -0.044743161 0.020875473 10 6 -0.015884532 -0.003615586 0.004824446 11 1 0.003688373 0.005432442 -0.003658823 12 6 0.000818903 -0.002070831 0.013661593 13 1 -0.002488005 0.001751054 -0.003077288 14 1 0.000235148 0.000983167 -0.001920127 15 6 0.010045345 -0.008717128 0.026340815 16 6 -0.019868101 0.103224876 -0.048310757 17 1 0.006366128 -0.061451972 -0.005666603 18 1 0.000249360 0.008638075 0.015526388 19 1 -0.004771252 -0.000691015 0.001480025 20 1 -0.002186975 -0.001672022 0.006096213 21 1 0.002304996 0.000162280 -0.003496600 22 1 -0.000066550 0.004820612 -0.002614335 23 1 0.001366354 -0.001678282 0.010021548 ------------------------------------------------------------------- Cartesian Forces: Max 0.103224876 RMS 0.024568431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030889194 RMS 0.006398712 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.81D-02 DEPred=-5.68D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.66D+00 DXNew= 4.0363D+00 4.9792D+00 Trust test= 1.20D+00 RLast= 1.66D+00 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00382 0.00654 0.00739 0.00898 Eigenvalues --- 0.01046 0.01690 0.02049 0.02921 0.03233 Eigenvalues --- 0.03475 0.03965 0.04268 0.04527 0.04835 Eigenvalues --- 0.04914 0.05130 0.05339 0.06024 0.06187 Eigenvalues --- 0.07112 0.07386 0.07657 0.07967 0.08229 Eigenvalues --- 0.08668 0.08776 0.09442 0.09638 0.09914 Eigenvalues --- 0.10500 0.11638 0.12891 0.13398 0.14333 Eigenvalues --- 0.15491 0.16899 0.18324 0.20104 0.21223 Eigenvalues --- 0.25418 0.26956 0.27562 0.28833 0.29690 Eigenvalues --- 0.31441 0.31465 0.32306 0.34200 0.36790 Eigenvalues --- 0.36984 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37252 0.37335 0.38477 Eigenvalues --- 0.38793 0.47866 34.13578 RFO step: Lambda=-4.25200711D-02 EMin= 1.88526600D-05 Quartic linear search produced a step of 0.39458. Iteration 1 RMS(Cart)= 0.06022126 RMS(Int)= 0.01651135 Iteration 2 RMS(Cart)= 0.01049579 RMS(Int)= 0.00364498 Iteration 3 RMS(Cart)= 0.00016570 RMS(Int)= 0.00334170 Iteration 4 RMS(Cart)= 0.00002248 RMS(Int)= 0.00334164 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00334164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59406 -0.02275 0.03658 -0.11042 -0.06945 2.52461 R2 2.06652 -0.00485 0.00087 -0.02020 -0.01933 2.04719 R3 2.83721 0.00213 -0.00179 0.00596 0.00748 2.84469 R4 2.77151 0.01329 0.01138 0.04343 0.05535 2.82686 R5 2.05951 -0.00270 0.00300 -0.01328 -0.01027 2.04924 R6 2.95500 -0.01720 -0.01517 -0.03750 -0.05138 2.90362 R7 3.26871 -0.02144 -0.11238 -0.16629 -0.28115 2.98756 R8 2.04717 0.00421 0.00123 0.01404 0.01527 2.06244 R9 2.82660 0.01310 -0.00408 0.06376 0.05844 2.88504 R10 2.83225 -0.03089 -0.03597 -0.07482 -0.11045 2.72180 R11 2.08378 -0.00125 -0.00267 -0.00100 -0.00367 2.08011 R12 2.69653 -0.00643 -0.03363 -0.00510 -0.03974 2.65678 R13 2.99773 -0.01637 -0.02151 -0.04451 -0.06794 2.92979 R14 2.08401 0.00303 0.00224 0.01112 0.01335 2.09736 R15 2.73287 -0.00102 -0.06702 0.01930 -0.04666 2.68621 R16 2.94082 -0.01767 -0.09579 -0.07989 -0.17494 2.76588 R17 2.10998 -0.00431 0.00062 -0.01173 -0.01111 2.09887 R18 2.95771 -0.00282 -0.00497 -0.00423 -0.00942 2.94828 R19 2.08366 0.00070 0.00569 0.00154 0.00723 2.09089 R20 2.07345 0.00101 0.00459 0.00310 0.00769 2.08114 R21 2.90858 0.00380 0.00553 0.00674 0.00828 2.91687 R22 2.05378 0.00366 0.00498 0.01070 0.01567 2.06945 R23 2.05433 0.00405 0.00434 0.01247 0.01681 2.07114 R24 2.17770 -0.01262 -0.01333 -0.02451 -0.03784 2.13986 R25 2.12717 0.00497 -0.00111 0.01944 0.01833 2.14549 A1 2.04093 0.00298 0.03531 0.05033 0.07612 2.11705 A2 1.96619 0.00310 -0.00445 0.02241 0.01249 1.97868 A3 2.05599 0.00062 0.01827 0.02893 0.03227 2.08825 A4 2.06483 -0.00032 -0.01335 -0.00701 -0.02245 2.04238 A5 2.10774 0.00419 0.03598 0.02552 0.05813 2.16587 A6 2.08573 -0.00236 -0.01220 0.00170 -0.01518 2.07055 A7 2.09149 -0.00431 -0.00629 -0.05195 -0.07653 2.01496 A8 1.69462 0.00620 0.03449 0.07498 0.11365 1.80828 A9 2.05333 0.00030 -0.00538 -0.01287 -0.02631 2.02701 A10 1.62276 0.00836 0.02246 0.07815 0.10683 1.72959 A11 2.02417 -0.00273 -0.00925 -0.02245 -0.03977 1.98440 A12 1.84517 -0.00145 -0.00962 0.01774 0.00809 1.85325 A13 1.97057 -0.00526 -0.00846 -0.03577 -0.04425 1.92632 A14 1.83037 0.00281 0.04490 0.02156 0.06942 1.89978 A15 1.92930 0.00153 -0.00180 0.01332 0.01011 1.93941 A16 1.77403 0.00249 -0.01875 0.01812 -0.00247 1.77156 A17 2.04324 0.00106 -0.00081 -0.00025 -0.00008 2.04316 A18 1.89569 -0.00221 -0.00959 -0.01303 -0.02461 1.87107 A19 1.88639 -0.00146 -0.02180 -0.00176 -0.02602 1.86037 A20 1.90844 0.00194 0.01230 0.00782 0.01791 1.92635 A21 1.99153 -0.00141 -0.00709 -0.00602 -0.01315 1.97838 A22 1.89845 0.00210 0.03526 0.01192 0.04713 1.94558 A23 1.86628 -0.00242 -0.01177 -0.02758 -0.04075 1.82552 A24 1.91038 0.00129 -0.00364 0.01557 0.01445 1.92483 A25 2.06138 -0.00433 0.02083 -0.04523 -0.02329 2.03809 A26 1.97351 -0.00718 0.02859 -0.02567 0.00427 1.97778 A27 1.99641 -0.00417 -0.00209 -0.04271 -0.04775 1.94867 A28 1.92742 0.00213 0.00504 0.01974 0.02505 1.95247 A29 1.79977 0.00057 -0.00504 0.01381 0.00930 1.80907 A30 1.85694 0.00000 -0.00036 0.00736 0.00909 1.86604 A31 1.86423 0.00039 -0.01594 0.00435 -0.01078 1.85345 A32 2.02306 0.00082 0.01863 -0.00589 0.01025 2.03331 A33 1.89687 -0.00113 -0.00454 -0.00452 -0.00922 1.88765 A34 1.92255 0.00140 0.00130 0.01055 0.01235 1.93491 A35 1.87832 0.00163 0.01765 0.01513 0.03190 1.91022 A36 1.90356 -0.00136 -0.00472 -0.01702 -0.02197 1.88159 A37 1.91181 -0.00002 0.00218 -0.00313 -0.00083 1.91098 A38 1.94996 -0.00052 -0.01128 -0.00076 -0.01243 1.93753 A39 1.94624 -0.00279 -0.00556 -0.01282 -0.02128 1.92496 A40 1.83381 0.00311 -0.00726 0.02854 0.02245 1.85625 A41 1.84107 0.00170 -0.01030 0.02817 0.01860 1.85967 A42 1.96925 -0.00134 0.01397 -0.01724 -0.00249 1.96676 A43 1.96429 0.00063 0.00606 -0.00986 -0.00317 1.96112 A44 1.90032 -0.00096 0.00129 -0.01151 -0.01131 1.88901 A45 1.69438 0.01067 -0.00643 0.06678 0.05968 1.75406 A46 1.43507 -0.01767 0.00164 -0.06044 -0.06536 1.36971 A47 2.05695 -0.00488 -0.03922 -0.03362 -0.07908 1.97787 A48 3.12501 -0.00961 -0.00654 0.00488 -0.00294 3.12207 A49 1.45177 0.01294 0.03581 0.08490 0.12285 1.57463 A50 1.70543 -0.00392 -0.02965 -0.08830 -0.12398 1.58144 D1 2.59639 0.00280 0.02285 0.06728 0.09421 2.69060 D2 -0.78420 0.00958 0.06045 0.16288 0.23107 -0.55312 D3 0.13259 -0.00624 -0.03944 -0.07736 -0.11757 0.01503 D4 3.03519 0.00054 -0.00184 0.01823 0.01930 3.05449 D5 -0.93454 -0.00110 0.01301 -0.01076 0.00463 -0.92991 D6 -3.02847 0.00020 0.01120 -0.00535 0.00804 -3.02043 D7 1.08268 -0.00227 -0.01055 -0.01737 -0.02458 1.05810 D8 2.89117 -0.01123 -0.05815 -0.16570 -0.22189 2.66928 D9 0.79724 -0.00992 -0.05997 -0.16029 -0.21849 0.57875 D10 -1.37480 -0.01240 -0.08171 -0.17231 -0.25110 -1.62590 D11 0.60503 0.01468 0.06145 0.17526 0.23335 0.83839 D12 -1.09786 0.00207 0.01560 0.04967 0.06562 -1.03224 D13 -3.05135 -0.00013 0.00764 -0.01293 -0.00530 -3.05665 D14 -2.30066 0.00707 0.01498 0.07753 0.09379 -2.20687 D15 2.27964 -0.00553 -0.03088 -0.04807 -0.07394 2.20569 D16 0.32615 -0.00774 -0.03884 -0.11066 -0.14487 0.18128 D17 -0.51064 -0.01168 -0.04959 -0.14725 -0.18990 -0.70054 D18 1.40592 -0.00952 -0.05030 -0.12985 -0.17645 1.22946 D19 -2.83725 -0.00980 -0.03866 -0.12669 -0.15987 -2.99712 D20 1.23342 -0.00018 0.00322 -0.02180 -0.01618 1.21724 D21 -3.13321 0.00198 0.00251 -0.00440 -0.00274 -3.13594 D22 -1.09319 0.00169 0.01415 -0.00124 0.01385 -1.07934 D23 3.13749 0.00202 0.00256 0.03500 0.03877 -3.10693 D24 -1.22914 0.00418 0.00186 0.05240 0.05222 -1.17692 D25 0.81088 0.00390 0.01349 0.05557 0.06880 0.87968 D26 0.93103 -0.00239 0.00603 -0.01829 -0.00986 0.92117 D27 -1.20784 -0.00115 -0.00314 -0.00824 -0.00875 -1.21659 D28 3.06853 -0.00214 0.00331 -0.01963 -0.01432 3.05421 D29 -1.17317 -0.00030 0.00738 0.01078 0.01546 -1.15771 D30 2.97114 0.00094 -0.00180 0.02084 0.01657 2.98772 D31 0.96432 -0.00005 0.00466 0.00945 0.01101 0.97533 D32 3.04962 0.00000 0.01115 0.00377 0.01543 3.06505 D33 0.91075 0.00123 0.00198 0.01383 0.01654 0.92729 D34 -1.09607 0.00025 0.00843 0.00244 0.01098 -1.08509 D35 1.82301 0.00648 0.05171 0.06887 0.11959 1.94259 D36 -0.24098 0.00372 0.01463 0.05122 0.06814 -0.17283 D37 -2.38679 0.00155 0.01490 0.02922 0.04498 -2.34181 D38 -0.12848 0.00395 0.01309 0.04823 0.05882 -0.06966 D39 -2.19246 0.00119 -0.02399 0.03058 0.00737 -2.18509 D40 1.94490 -0.00098 -0.02372 0.00858 -0.01579 1.92911 D41 -2.19006 0.00442 0.03920 0.05191 0.09072 -2.09934 D42 2.02914 0.00165 0.00212 0.03426 0.03928 2.06842 D43 -0.11668 -0.00051 0.00240 0.01226 0.01611 -0.10056 D44 -2.09078 -0.00064 -0.00621 -0.00065 -0.00468 -2.09545 D45 -0.03535 -0.00436 -0.00546 -0.02454 -0.02834 -0.06369 D46 2.12946 -0.00283 -0.02263 -0.02114 -0.04108 2.08838 D47 0.24787 -0.00373 -0.00943 -0.06107 -0.06829 0.17958 D48 2.31823 -0.00107 0.01336 -0.04608 -0.03553 2.28269 D49 -1.90350 0.00023 0.02141 -0.03654 -0.01709 -1.92059 D50 0.97267 0.00128 0.00655 0.01242 0.01864 0.99131 D51 3.10553 0.00135 0.01136 0.01571 0.02653 3.13206 D52 -1.00672 0.00254 0.02436 0.01534 0.03774 -0.96898 D53 -1.08377 0.00073 0.00712 0.00322 0.01115 -1.07262 D54 1.04909 0.00079 0.01192 0.00650 0.01904 1.06813 D55 -3.06316 0.00198 0.02493 0.00614 0.03025 -3.03291 D56 -3.11716 0.00173 0.00362 0.02086 0.02472 -3.09243 D57 -0.98430 0.00179 0.00842 0.02415 0.03262 -0.95168 D58 1.18664 0.00298 0.02143 0.02378 0.04382 1.23046 D59 0.16285 0.00382 0.00003 -0.00093 -0.00171 0.16114 D60 -2.99014 -0.00283 -0.00447 -0.00066 0.00157 -2.98857 D61 -1.33820 -0.01599 -0.03545 -0.12909 -0.15571 -1.49391 D62 -0.24487 -0.00033 0.00386 0.03417 0.03905 -0.20582 D63 -0.99363 -0.00235 0.57824 -0.20994 0.36805 -0.62559 D64 1.80316 -0.00500 -0.03321 0.00213 -0.02297 1.78019 D65 0.97371 0.00395 0.01449 0.04607 0.06120 1.03491 D66 3.05824 0.00244 0.00669 0.02882 0.03606 3.09430 D67 -1.09525 0.00368 0.00465 0.04382 0.04939 -1.04586 D68 3.08353 -0.00033 0.00170 0.00620 0.00683 3.09036 D69 -1.11513 -0.00185 -0.00611 -0.01105 -0.01831 -1.13344 D70 1.01457 -0.00061 -0.00815 0.00395 -0.00499 1.00958 D71 -1.13433 0.00044 0.00164 0.01507 0.01679 -1.11754 D72 0.95020 -0.00107 -0.00617 -0.00219 -0.00835 0.94185 D73 3.07990 0.00016 -0.00821 0.01281 0.00498 3.08487 D74 0.09715 -0.00222 -0.00767 -0.02138 -0.02926 0.06789 D75 2.15624 -0.00107 -0.01123 -0.00533 -0.01693 2.13931 D76 -1.96788 -0.00291 0.00519 -0.04188 -0.03632 -2.00420 D77 -1.96219 -0.00180 -0.01316 -0.02290 -0.03624 -1.99843 D78 0.09690 -0.00064 -0.01672 -0.00685 -0.02390 0.07300 D79 2.25596 -0.00248 -0.00030 -0.04340 -0.04329 2.21267 D80 2.20975 0.00026 -0.00111 0.00114 -0.00041 2.20935 D81 -2.01434 0.00142 -0.00467 0.01719 0.01193 -2.00241 D82 0.14472 -0.00042 0.01175 -0.01936 -0.00746 0.13726 Item Value Threshold Converged? Maximum Force 0.030889 0.000450 NO RMS Force 0.006399 0.000300 NO Maximum Displacement 0.328667 0.001800 NO RMS Displacement 0.065297 0.001200 NO Predicted change in Energy=-3.982051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.939182 -0.792861 -0.531480 2 6 0 -1.954419 -0.175739 0.127468 3 6 0 -2.169816 1.261764 0.480933 4 6 0 -3.523138 1.585867 1.132393 5 6 0 -4.640670 0.793629 0.458389 6 1 0 -1.063635 -0.673333 0.494686 7 1 0 -2.740945 -1.644206 -1.171407 8 8 0 -3.542828 1.035050 2.463077 9 8 0 -5.091459 -0.146497 1.401539 10 6 0 -4.113534 0.101973 -0.825126 11 1 0 -4.964986 -0.462524 -1.260985 12 6 0 -3.502667 1.232972 -1.709320 13 1 0 -3.067506 0.766673 -2.613441 14 1 0 -4.281889 1.939139 -2.036405 15 6 0 -2.393142 1.959787 -0.919886 16 6 0 -4.554622 0.077145 2.744683 17 1 0 -4.120183 0.256750 3.774853 18 1 0 -5.538789 0.543810 3.065078 19 1 0 -5.535767 1.406961 0.225045 20 1 0 -3.667167 2.672968 1.227843 21 1 0 -1.425978 1.937765 -1.433079 22 1 0 -2.646674 3.005363 -0.710832 23 1 0 -1.325549 1.774489 0.945128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335968 0.000000 3 C 2.416275 1.495911 0.000000 4 C 2.961051 2.563983 1.536530 0.000000 5 C 2.528211 2.874914 2.514911 1.526696 0.000000 6 H 2.141256 1.084410 2.228997 3.399972 3.866325 7 H 1.083325 2.112367 3.391324 4.043846 3.494028 8 O 3.559918 3.073130 2.421871 1.440315 2.298329 9 O 2.964227 3.386020 3.371455 2.352266 1.405908 10 C 1.505343 2.376202 2.613225 2.526339 1.550378 11 H 2.178344 3.327696 3.717583 3.464547 2.153915 12 C 2.410150 2.784839 2.564084 2.863614 2.487375 13 H 2.604454 3.104784 3.259772 3.861341 3.451335 14 H 3.395805 3.817352 3.355098 3.277466 2.768559 15 C 2.833036 2.418656 1.580950 2.372457 2.882872 16 C 3.754970 3.697949 3.495023 2.437146 2.397476 17 H 4.587041 4.263918 3.957764 3.017550 3.399717 18 H 4.634638 4.689884 4.306186 2.980604 2.768366 19 H 3.486230 3.916697 3.378784 2.214940 1.109876 20 H 3.954384 3.501352 2.188934 1.100747 2.252040 21 H 3.249459 2.679823 2.161877 3.332200 3.901403 22 H 3.813691 3.361752 2.165141 2.486089 3.199198 23 H 3.372753 2.206226 1.091398 2.213604 3.491279 6 7 8 9 10 6 H 0.000000 7 H 2.555744 0.000000 8 O 3.597156 4.585946 0.000000 9 O 4.162127 3.793165 2.218372 0.000000 10 C 3.412460 2.247900 3.465345 2.444609 0.000000 11 H 4.283382 2.520071 4.258392 2.684195 1.110676 12 C 3.800068 3.024521 4.177281 3.755614 1.560165 13 H 3.968573 2.828152 5.105781 4.588064 2.175792 14 H 4.856809 3.995384 4.648541 4.101798 2.206971 15 C 3.271379 3.629462 3.690712 4.135983 2.533811 16 C 4.220509 4.646314 1.421482 1.463641 3.597042 17 H 4.578977 5.475529 1.630903 2.595882 4.602587 18 H 5.302391 5.528394 2.141864 1.855799 4.166564 19 H 4.939665 4.367004 3.019753 1.998694 2.197407 20 H 4.302746 5.025165 2.055247 3.163568 3.320232 21 H 3.265793 3.824673 4.525039 5.080842 3.310996 22 H 4.182355 4.673277 3.841734 4.513680 3.254906 23 H 2.502664 4.262691 2.786981 4.252125 3.701887 11 12 13 14 15 11 H 0.000000 12 C 2.283438 0.000000 13 H 2.634482 1.106452 0.000000 14 H 2.614553 1.101292 1.783921 0.000000 15 C 3.549412 1.543539 2.178628 2.194176 0.000000 16 C 4.062637 4.720242 5.603254 5.138113 4.652462 17 H 5.156618 5.604506 6.494494 6.052050 5.284276 18 H 4.478479 5.235991 6.196974 5.436163 5.270675 19 H 2.455413 2.811678 3.815663 2.639996 3.390070 20 H 4.208315 3.275297 4.330014 3.401721 2.597019 21 H 4.279670 2.210357 2.336520 2.918944 1.095106 22 H 4.207551 2.207051 2.967956 2.359641 1.095999 23 H 4.807979 3.475510 4.088217 4.201975 2.156934 16 17 18 19 20 16 C 0.000000 17 H 1.132363 0.000000 18 H 1.135347 1.612026 0.000000 19 H 3.013242 3.990990 2.968303 0.000000 20 H 3.134753 3.539858 3.378123 2.469827 0.000000 21 H 5.541120 6.099762 6.252338 4.463350 3.555834 22 H 4.914805 5.463284 5.355470 3.431852 2.215931 23 H 4.067712 4.256859 4.874438 4.287135 2.523958 21 22 23 21 H 0.000000 22 H 1.775249 0.000000 23 H 2.385920 2.450026 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936484 -0.811848 1.379633 2 6 0 0.863773 0.516950 1.497186 3 6 0 0.643277 1.299243 0.241340 4 6 0 -0.487380 0.788188 -0.664949 5 6 0 -0.482492 -0.737789 -0.711508 6 1 0 0.863157 1.044252 2.444760 7 1 0 1.480856 -1.411517 2.099112 8 8 0 -1.751045 1.052009 -0.026155 9 8 0 -1.641865 -1.163632 -0.039876 10 6 0 0.799259 -1.294134 -0.039743 11 1 0 0.739064 -2.401733 -0.096332 12 6 0 2.001481 -0.623868 -0.774263 13 1 0 2.935118 -0.958582 -0.283830 14 1 0 2.042702 -0.940079 -1.828377 15 6 0 1.881900 0.910864 -0.661088 16 6 0 -2.570914 -0.073271 0.260500 17 1 0 -3.272461 0.783696 0.496478 18 1 0 -3.226578 -0.385698 -0.612144 19 1 0 -0.587617 -1.146968 -1.737834 20 1 0 -0.493081 1.318667 -1.629420 21 1 0 2.759716 1.369609 -0.193916 22 1 0 1.721713 1.389528 -1.633936 23 1 0 0.668349 2.385789 0.341035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0896593 1.1301398 1.0258383 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 387.4879088111 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 -0.032315 0.007428 0.008793 Ang= -3.93 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) = 0.194804112332E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0005 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 0.008957585 0.007226658 -0.022816267 2 6 0.009393879 -0.010052872 0.029448782 3 6 -0.004554395 0.014335051 -0.023274390 4 6 0.003739613 -0.005084744 0.021931410 5 6 0.003011941 0.009925167 -0.017936558 6 1 0.002340733 0.002797847 -0.003943249 7 1 -0.010944224 -0.010115461 0.010965988 8 8 0.028481990 0.026924044 -0.003754051 9 8 -0.006867397 -0.067325423 0.016524329 10 6 -0.006206578 -0.004582349 -0.000341259 11 1 0.003346425 0.002871471 -0.006208447 12 6 -0.002231167 0.000197210 -0.002134199 13 1 -0.001982301 0.002038415 -0.001458435 14 1 0.000348064 -0.000608786 -0.000596253 15 6 0.003264063 -0.001525768 0.001837214 16 6 -0.032002540 0.089463873 -0.020973172 17 1 0.006452674 -0.068044482 0.014183574 18 1 -0.003639577 0.005791184 0.009236752 19 1 -0.002386230 0.000749288 -0.000286288 20 1 -0.003591106 0.001760612 0.001612097 21 1 0.000576436 0.001689541 -0.006933934 22 1 -0.000564763 0.005246741 -0.006616853 23 1 0.005056874 -0.003677218 0.011533210 ------------------------------------------------------------------- Cartesian Forces: Max 0.089463873 RMS 0.019091440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035770305 RMS 0.005476844 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.57D-02 DEPred=-3.98D-02 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 9.58D-01 DXNew= 5.0454D+00 2.8750D+00 Trust test= 8.97D-01 RLast= 9.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00382 0.00626 0.00693 0.00778 Eigenvalues --- 0.01019 0.01344 0.01989 0.03083 0.03425 Eigenvalues --- 0.03475 0.03932 0.04296 0.04437 0.04882 Eigenvalues --- 0.04988 0.05069 0.05435 0.05698 0.06425 Eigenvalues --- 0.07171 0.07677 0.07804 0.07921 0.08117 Eigenvalues --- 0.08561 0.08993 0.09203 0.09596 0.10030 Eigenvalues --- 0.10358 0.12573 0.13064 0.13630 0.14933 Eigenvalues --- 0.15949 0.17160 0.18595 0.20151 0.21025 Eigenvalues --- 0.25942 0.26836 0.27802 0.28730 0.30894 Eigenvalues --- 0.31320 0.31464 0.31583 0.35963 0.36873 Eigenvalues --- 0.37050 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37260 0.37639 0.38419 Eigenvalues --- 0.43076 0.48804 31.33986 RFO step: Lambda=-2.58855521D-02 EMin= 2.22346066D-05 Quartic linear search produced a step of 0.20424. Iteration 1 RMS(Cart)= 0.06835439 RMS(Int)= 0.00772863 Iteration 2 RMS(Cart)= 0.00640382 RMS(Int)= 0.00264327 Iteration 3 RMS(Cart)= 0.00010858 RMS(Int)= 0.00263984 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00263984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52461 0.01354 -0.01418 0.04862 0.03755 2.56216 R2 2.04719 -0.00053 -0.00395 -0.00091 -0.00485 2.04233 R3 2.84469 0.00559 0.00153 0.01924 0.02435 2.86903 R4 2.82686 0.00660 0.01130 0.01961 0.02976 2.85662 R5 2.04924 -0.00070 -0.00210 -0.00109 -0.00319 2.04605 R6 2.90362 0.00781 -0.01049 0.01401 0.00359 2.90721 R7 2.98756 0.01518 -0.05742 0.10240 0.04289 3.03045 R8 2.06244 0.00709 0.00312 0.01757 0.02069 2.08313 R9 2.88504 0.01223 0.01193 0.03231 0.04362 2.92866 R10 2.72180 0.00188 -0.02256 -0.00821 -0.03037 2.69143 R11 2.08011 0.00235 -0.00075 0.00468 0.00394 2.08405 R12 2.65678 0.02181 -0.00812 0.04422 0.03555 2.69233 R13 2.92979 0.00580 -0.01388 0.01326 -0.00122 2.92857 R14 2.09736 0.00240 0.00273 0.00562 0.00835 2.10571 R15 2.68621 0.03577 -0.00953 0.10585 0.09683 2.78304 R16 2.76588 0.00282 -0.03573 0.01596 -0.01981 2.74607 R17 2.09887 -0.00159 -0.00227 -0.00453 -0.00680 2.09207 R18 2.94828 0.00298 -0.00192 0.00673 0.00521 2.95349 R19 2.09089 -0.00045 0.00148 -0.00055 0.00093 2.09182 R20 2.08114 -0.00046 0.00157 -0.00086 0.00071 2.08185 R21 2.91687 0.00549 0.00169 0.00793 0.00712 2.92398 R22 2.06945 0.00372 0.00320 0.01009 0.01329 2.08274 R23 2.07114 0.00387 0.00343 0.01022 0.01365 2.08479 R24 2.13986 0.00459 -0.00773 0.00637 -0.00136 2.13849 R25 2.14549 0.00814 0.00374 0.02010 0.02384 2.16934 A1 2.11705 0.00364 0.01555 0.06055 0.06326 2.18031 A2 1.97868 0.00121 0.00255 0.01315 0.00963 1.98831 A3 2.08825 -0.00232 0.00659 0.01508 0.00569 2.09395 A4 2.04238 -0.00289 -0.00459 -0.02469 -0.02991 2.01247 A5 2.16587 0.00341 0.01187 0.02852 0.03783 2.20370 A6 2.07055 -0.00019 -0.00310 0.00215 -0.00355 2.06701 A7 2.01496 -0.00399 -0.01563 -0.05031 -0.07657 1.93839 A8 1.80828 0.00175 0.02321 0.03095 0.05802 1.86629 A9 2.02701 -0.00228 -0.00537 -0.02891 -0.04197 1.98504 A10 1.72959 0.00496 0.02182 0.05287 0.07846 1.80805 A11 1.98440 -0.00132 -0.00812 -0.02081 -0.03786 1.94654 A12 1.85325 0.00376 0.00165 0.05349 0.05575 1.90900 A13 1.92632 -0.00182 -0.00904 -0.00989 -0.02086 1.90546 A14 1.89978 -0.00171 0.01418 -0.00048 0.01594 1.91572 A15 1.93941 0.00269 0.00207 0.01128 0.01239 1.95180 A16 1.77156 0.00527 -0.00050 0.02067 0.01920 1.79076 A17 2.04316 -0.00372 -0.00002 -0.02375 -0.02200 2.02116 A18 1.87107 -0.00048 -0.00503 0.00469 -0.00092 1.87015 A19 1.86037 0.00239 -0.00531 0.00160 -0.00367 1.85670 A20 1.92635 0.00115 0.00366 0.01182 0.01364 1.93999 A21 1.97838 -0.00197 -0.00269 -0.00417 -0.00699 1.97140 A22 1.94558 -0.00237 0.00963 -0.00898 0.00049 1.94607 A23 1.82552 -0.00117 -0.00832 -0.01528 -0.02391 1.80162 A24 1.92483 0.00174 0.00295 0.01268 0.01718 1.94202 A25 2.03809 -0.00755 -0.00476 -0.01658 -0.02154 2.01655 A26 1.97778 -0.00428 0.00087 0.00383 0.00296 1.98074 A27 1.94867 -0.00439 -0.00975 -0.03596 -0.04658 1.90209 A28 1.95247 0.00109 0.00512 0.01044 0.01522 1.96769 A29 1.80907 0.00180 0.00190 0.01904 0.02253 1.83160 A30 1.86604 0.00078 0.00186 0.01204 0.01520 1.88123 A31 1.85345 0.00397 -0.00220 0.02612 0.02449 1.87794 A32 2.03331 -0.00344 0.00209 -0.03384 -0.03346 1.99985 A33 1.88765 -0.00039 -0.00188 0.00138 -0.00076 1.88689 A34 1.93491 -0.00049 0.00252 0.00016 0.00279 1.93770 A35 1.91022 0.00237 0.00652 0.01115 0.01759 1.92781 A36 1.88159 -0.00071 -0.00449 -0.01427 -0.01877 1.86282 A37 1.91098 -0.00007 -0.00017 0.00229 0.00196 1.91293 A38 1.93753 -0.00076 -0.00254 -0.00100 -0.00365 1.93388 A39 1.92496 -0.00138 -0.00435 -0.01436 -0.02100 1.90397 A40 1.85625 0.00427 0.00458 0.03928 0.04452 1.90077 A41 1.85967 0.00428 0.00380 0.03812 0.04220 1.90187 A42 1.96676 -0.00213 -0.00051 -0.01969 -0.01944 1.94732 A43 1.96112 -0.00300 -0.00065 -0.02103 -0.02076 1.94036 A44 1.88901 -0.00131 -0.00231 -0.01593 -0.02044 1.86857 A45 1.75406 0.00502 0.01219 0.00205 0.01404 1.76810 A46 1.36971 0.01286 -0.01335 0.00164 -0.01209 1.35762 A47 1.97787 -0.00395 -0.01615 -0.03281 -0.05061 1.92727 A48 3.12207 0.01954 -0.00060 0.00224 0.00079 3.12286 A49 1.57463 -0.00067 0.02509 0.03763 0.06402 1.63864 A50 1.58144 -0.01377 -0.02532 -0.03691 -0.06337 1.51807 D1 2.69060 0.00280 0.01924 0.14123 0.16644 2.85704 D2 -0.55312 0.00663 0.04719 0.21052 0.26424 -0.28888 D3 0.01503 -0.00204 -0.02401 -0.05646 -0.08148 -0.06645 D4 3.05449 0.00179 0.00394 0.01283 0.01632 3.07081 D5 -0.92991 -0.00281 0.00095 0.00801 0.01000 -0.91991 D6 -3.02043 -0.00153 0.00164 0.01025 0.01254 -3.00789 D7 1.05810 0.00084 -0.00502 0.03282 0.02923 1.08733 D8 2.66928 -0.00930 -0.04532 -0.19945 -0.24133 2.42795 D9 0.57875 -0.00801 -0.04462 -0.19721 -0.23879 0.33996 D10 -1.62590 -0.00564 -0.05128 -0.17464 -0.22210 -1.84800 D11 0.83839 0.00883 0.04766 0.11704 0.16092 0.99931 D12 -1.03224 0.00359 0.01340 0.05720 0.07042 -0.96182 D13 -3.05665 -0.00102 -0.00108 -0.01415 -0.01431 -3.07096 D14 -2.20687 0.00499 0.01916 0.04996 0.06855 -2.13831 D15 2.20569 -0.00025 -0.01510 -0.00989 -0.02195 2.18374 D16 0.18128 -0.00486 -0.02959 -0.08124 -0.10668 0.07460 D17 -0.70054 -0.00916 -0.03878 -0.10900 -0.14284 -0.84338 D18 1.22946 -0.00475 -0.03604 -0.08985 -0.12260 1.10686 D19 -2.99712 -0.00481 -0.03265 -0.07776 -0.10605 -3.10317 D20 1.21724 -0.00571 -0.00331 -0.06053 -0.06279 1.15445 D21 -3.13594 -0.00130 -0.00056 -0.04139 -0.04255 3.10470 D22 -1.07934 -0.00135 0.00283 -0.02930 -0.02600 -1.10534 D23 -3.10693 0.00082 0.00792 0.02206 0.02963 -3.07730 D24 -1.17692 0.00523 0.01067 0.04120 0.04987 -1.12705 D25 0.87968 0.00517 0.01405 0.05329 0.06642 0.94610 D26 0.92117 0.00044 -0.00201 0.00468 0.00269 0.92386 D27 -1.21659 0.00116 -0.00179 0.01242 0.01129 -1.20530 D28 3.05421 -0.00134 -0.00292 -0.00547 -0.00903 3.04518 D29 -1.15771 0.00237 0.00316 0.02965 0.03269 -1.12503 D30 2.98772 0.00309 0.00338 0.03740 0.04128 3.02900 D31 0.97533 0.00059 0.00225 0.01950 0.02096 0.99629 D32 3.06505 0.00050 0.00315 0.01254 0.01565 3.08070 D33 0.92729 0.00122 0.00338 0.02028 0.02425 0.95154 D34 -1.08509 -0.00128 0.00224 0.00239 0.00393 -1.08117 D35 1.94259 0.00194 0.02442 0.04268 0.06756 2.01016 D36 -0.17283 0.00268 0.01392 0.04579 0.06138 -0.11146 D37 -2.34181 0.00096 0.00919 0.02299 0.03311 -2.30870 D38 -0.06966 0.00194 0.01201 0.03672 0.04833 -0.02133 D39 -2.18509 0.00268 0.00151 0.03983 0.04214 -2.14295 D40 1.92911 0.00096 -0.00323 0.01703 0.01388 1.94299 D41 -2.09934 0.00078 0.01853 0.02853 0.04742 -2.05192 D42 2.06842 0.00151 0.00802 0.03164 0.04124 2.10965 D43 -0.10056 -0.00020 0.00329 0.00884 0.01297 -0.08760 D44 -2.09545 0.00148 -0.00095 -0.00208 -0.00203 -2.09748 D45 -0.06369 0.00129 -0.00579 -0.00347 -0.00968 -0.07336 D46 2.08838 -0.00050 -0.00839 -0.01798 -0.02548 2.06289 D47 0.17958 -0.00360 -0.01395 -0.05631 -0.06950 0.11008 D48 2.28269 -0.00206 -0.00726 -0.04606 -0.05488 2.22781 D49 -1.92059 -0.00191 -0.00349 -0.04468 -0.04835 -1.96894 D50 0.99131 0.00217 0.00381 -0.00459 -0.00035 0.99096 D51 3.13206 0.00133 0.00542 -0.00577 -0.00028 3.13178 D52 -0.96898 -0.00004 0.00771 -0.02417 -0.01712 -0.98610 D53 -1.07262 -0.00006 0.00228 -0.00855 -0.00497 -1.07759 D54 1.06813 -0.00090 0.00389 -0.00972 -0.00490 1.06323 D55 -3.03291 -0.00226 0.00618 -0.02812 -0.02174 -3.05465 D56 -3.09243 0.00173 0.00505 0.00785 0.01367 -3.07876 D57 -0.95168 0.00089 0.00666 0.00668 0.01375 -0.93794 D58 1.23046 -0.00048 0.00895 -0.01172 -0.00310 1.22737 D59 0.16114 -0.00242 -0.00035 -0.02702 -0.02703 0.13411 D60 -2.98857 0.00559 0.00032 -0.02985 -0.02908 -3.01765 D61 -1.49391 -0.00306 -0.03180 -0.06246 -0.09154 -1.58545 D62 -0.20582 0.00417 0.00798 0.05225 0.06011 -0.14571 D63 -0.62559 -0.00296 0.07517 -0.15449 -0.07934 -0.70493 D64 1.78019 0.00044 -0.00469 0.02662 0.02421 1.80440 D65 1.03491 0.00193 0.01250 0.02695 0.03915 1.07407 D66 3.09430 0.00055 0.00737 0.01054 0.01754 3.11184 D67 -1.04586 0.00088 0.01009 0.01698 0.02699 -1.01887 D68 3.09036 -0.00049 0.00139 0.00632 0.00769 3.09805 D69 -1.13344 -0.00187 -0.00374 -0.01009 -0.01393 -1.14737 D70 1.00958 -0.00154 -0.00102 -0.00365 -0.00447 1.00511 D71 -1.11754 0.00131 0.00343 0.02015 0.02393 -1.09361 D72 0.94185 -0.00007 -0.00171 0.00375 0.00232 0.94417 D73 3.08487 0.00026 0.00102 0.01018 0.01177 3.09664 D74 0.06789 -0.00061 -0.00598 -0.01653 -0.02285 0.04503 D75 2.13931 0.00247 -0.00346 0.01057 0.00652 2.14583 D76 -2.00420 -0.00314 -0.00742 -0.04131 -0.04855 -2.05276 D77 -1.99843 -0.00150 -0.00740 -0.02618 -0.03374 -2.03216 D78 0.07300 0.00158 -0.00488 0.00092 -0.00437 0.06863 D79 2.21267 -0.00403 -0.00884 -0.05097 -0.05944 2.15323 D80 2.20935 -0.00011 -0.00008 -0.00938 -0.00962 2.19972 D81 -2.00241 0.00297 0.00244 0.01772 0.01975 -1.98266 D82 0.13726 -0.00264 -0.00152 -0.03416 -0.03533 0.10193 Item Value Threshold Converged? Maximum Force 0.035770 0.000450 NO RMS Force 0.005477 0.000300 NO Maximum Displacement 0.399534 0.001800 NO RMS Displacement 0.071971 0.001200 NO Predicted change in Energy=-1.983590D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.950720 -0.773683 -0.491922 2 6 0 -1.974892 -0.160973 0.222671 3 6 0 -2.175461 1.319480 0.453200 4 6 0 -3.513137 1.592344 1.162378 5 6 0 -4.640497 0.811317 0.440664 6 1 0 -1.090621 -0.631520 0.633689 7 1 0 -2.858678 -1.743468 -0.959982 8 8 0 -3.502267 0.997524 2.456421 9 8 0 -5.124866 -0.149624 1.374368 10 6 0 -4.113867 0.134029 -0.849919 11 1 0 -4.957350 -0.413593 -1.312808 12 6 0 -3.491741 1.250542 -1.749408 13 1 0 -3.072084 0.769740 -2.653865 14 1 0 -4.264239 1.956016 -2.094697 15 6 0 -2.368593 1.994662 -0.988505 16 6 0 -4.548095 -0.010149 2.700850 17 1 0 -4.080079 0.102451 3.725007 18 1 0 -5.485603 0.484319 3.141757 19 1 0 -5.537778 1.437903 0.231074 20 1 0 -3.690504 2.671812 1.302102 21 1 0 -1.411980 1.951389 -1.534149 22 1 0 -2.616915 3.061209 -0.854651 23 1 0 -1.334578 1.805216 0.974875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355838 0.000000 3 C 2.423967 1.511659 0.000000 4 C 2.941276 2.514631 1.538430 0.000000 5 C 2.497457 2.845755 2.516901 1.549779 0.000000 6 H 2.178802 1.082721 2.239610 3.330716 3.836751 7 H 1.080757 2.164263 3.441732 4.007539 3.415204 8 O 3.483404 2.943574 2.424245 1.424246 2.322394 9 O 2.932473 3.353934 3.421375 2.382658 1.424719 10 C 1.518227 2.410952 2.619319 2.556736 1.549730 11 H 2.197745 3.364011 3.723068 3.498011 2.162283 12 C 2.443657 2.860472 2.566871 2.931856 2.511767 13 H 2.659113 3.216289 3.280244 3.928729 3.469547 14 H 3.427167 3.884964 3.355585 3.362283 2.807127 15 C 2.872142 2.503740 1.603647 2.469441 2.933322 16 C 3.650806 3.575681 3.528348 2.450718 2.406613 17 H 4.452590 4.094822 3.976613 3.017991 3.406386 18 H 4.605629 4.611134 4.345443 3.006041 2.849040 19 H 3.479469 3.905206 3.371727 2.233909 1.114294 20 H 3.954395 3.483270 2.201089 1.102830 2.259647 21 H 3.298481 2.804525 2.220758 3.437300 3.952591 22 H 3.866445 3.457640 2.222381 2.651261 3.291617 23 H 3.378480 2.200389 1.102347 2.196951 3.493182 6 7 8 9 10 6 H 0.000000 7 H 2.627212 0.000000 8 O 3.433973 4.427082 0.000000 9 O 4.129886 3.622863 2.262655 0.000000 10 C 3.453574 2.261107 3.471535 2.459681 0.000000 11 H 4.334506 2.509478 4.279673 2.705302 1.107078 12 C 3.871264 3.160388 4.213445 3.792827 1.562921 13 H 4.086286 3.038255 5.133416 4.613654 2.177995 14 H 4.920496 4.116960 4.712958 4.148350 2.211723 15 C 3.340892 3.770227 3.761252 4.216417 2.554827 16 C 4.075951 4.388646 1.472720 1.453159 3.580126 17 H 4.362547 5.181541 1.656603 2.584690 4.575160 18 H 5.181830 5.356121 2.160251 1.911982 4.235308 19 H 4.921566 4.326351 3.047852 1.999465 2.212726 20 H 4.256544 5.030274 2.042334 3.165931 3.354217 21 H 3.387361 4.009310 4.604759 5.163259 3.327335 22 H 4.263916 4.811908 4.000730 4.644114 3.287745 23 H 2.472571 4.319689 2.747039 4.283372 3.721181 11 12 13 14 15 11 H 0.000000 12 C 2.260082 0.000000 13 H 2.598642 1.106944 0.000000 14 H 2.589749 1.101667 1.772330 0.000000 15 C 3.550567 1.547304 2.183748 2.195137 0.000000 16 C 4.054591 4.744472 5.608904 5.190727 4.730839 17 H 5.139600 5.624364 6.492406 6.110529 5.359743 18 H 4.574762 5.337234 6.284566 5.574770 5.390357 19 H 2.479619 2.853713 3.853435 2.701768 3.441088 20 H 4.238205 3.372125 4.432831 3.518490 2.729992 21 H 4.267526 2.205205 2.325081 2.906822 1.102138 22 H 4.214474 2.201006 2.948759 2.339410 1.103224 23 H 4.825048 3.518910 4.154382 4.245930 2.227092 16 17 18 19 20 16 C 0.000000 17 H 1.131643 0.000000 18 H 1.147963 1.568917 0.000000 19 H 3.029212 4.014460 3.063351 0.000000 20 H 3.144023 3.553007 3.375180 2.466182 0.000000 21 H 5.622994 6.180295 6.372660 4.516845 3.708773 22 H 5.079792 5.645208 5.553468 3.513597 2.440452 23 H 4.074461 4.242690 4.865301 4.284279 2.531492 21 22 23 21 H 0.000000 22 H 1.773495 0.000000 23 H 2.514470 2.563020 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818582 -0.763719 1.427251 2 6 0 0.709180 0.585436 1.505416 3 6 0 0.679312 1.309252 0.178648 4 6 0 -0.472985 0.798950 -0.703717 5 6 0 -0.451566 -0.750560 -0.723061 6 1 0 0.639511 1.170756 2.413618 7 1 0 1.102563 -1.409871 2.245711 8 8 0 -1.720701 1.084722 -0.079205 9 8 0 -1.655517 -1.176959 -0.091783 10 6 0 0.798982 -1.301741 0.007687 11 1 0 0.753087 -2.407211 -0.030394 12 6 0 2.058761 -0.679329 -0.676625 13 1 0 2.955683 -1.032018 -0.132138 14 1 0 2.159159 -1.032244 -1.715394 15 6 0 1.994295 0.865769 -0.624984 16 6 0 -2.561258 -0.085664 0.225042 17 1 0 -3.250010 0.775946 0.477755 18 1 0 -3.265760 -0.311943 -0.652622 19 1 0 -0.538686 -1.173557 -1.750258 20 1 0 -0.482893 1.291269 -1.690508 21 1 0 2.879174 1.291793 -0.124782 22 1 0 1.957022 1.297187 -1.639672 23 1 0 0.661076 2.407432 0.272644 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0630300 1.1240647 1.0160388 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 385.8302492509 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999671 0.014750 0.020216 0.005570 Ang= 2.94 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) = 0.255083871184E-02 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016719584 0.012932839 0.000350566 2 6 -0.009792762 -0.005581588 -0.004955380 3 6 0.001009161 0.008913439 -0.021549764 4 6 -0.006221206 -0.003470747 0.000691945 5 6 0.004053652 0.013236297 -0.006445391 6 1 -0.001750208 0.000742243 -0.003016654 7 1 -0.005703214 -0.001632743 0.007894725 8 8 0.008272780 0.008021656 0.002066405 9 8 0.001155400 -0.054040452 0.018064105 10 6 0.006260494 -0.002802396 0.003228710 11 1 0.002928491 0.000721402 -0.004660698 12 6 -0.000907072 -0.001425898 0.001744129 13 1 -0.001230572 0.001029373 -0.000194370 14 1 -0.000215692 -0.000770663 0.000722990 15 6 -0.000657022 -0.009921972 0.015950959 16 6 -0.019021689 0.104380467 -0.015738347 17 1 0.007107114 -0.068315033 0.004688328 18 1 -0.000566687 0.002265535 0.000281235 19 1 0.000745626 -0.000929403 -0.000584750 20 1 -0.002467874 0.000846273 -0.000068436 21 1 -0.001685215 -0.000839769 0.000530356 22 1 0.000829276 -0.001521685 -0.000883624 23 1 0.001137633 -0.001837175 0.001882961 ------------------------------------------------------------------- Cartesian Forces: Max 0.104380467 RMS 0.017712906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016787415 RMS 0.002987584 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.69D-02 DEPred=-1.98D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 5.0454D+00 2.1631D+00 Trust test= 8.53D-01 RLast= 7.21D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00376 0.00594 0.00676 0.00781 Eigenvalues --- 0.00972 0.01484 0.01960 0.02902 0.03386 Eigenvalues --- 0.03556 0.03902 0.04331 0.04469 0.04895 Eigenvalues --- 0.04951 0.05130 0.05163 0.05701 0.06469 Eigenvalues --- 0.07155 0.07710 0.07746 0.07947 0.07982 Eigenvalues --- 0.08431 0.08840 0.09049 0.09493 0.10278 Eigenvalues --- 0.10676 0.12503 0.13892 0.15136 0.15702 Eigenvalues --- 0.16673 0.17223 0.19070 0.20038 0.20689 Eigenvalues --- 0.25746 0.26755 0.27730 0.28781 0.30572 Eigenvalues --- 0.31440 0.31475 0.32265 0.36022 0.36759 Eigenvalues --- 0.37126 0.37156 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37258 0.37810 0.38441 Eigenvalues --- 0.42021 0.48415 32.68635 RFO step: Lambda=-1.37060797D-02 EMin= 2.17096547D-05 Quartic linear search produced a step of 0.32264. Iteration 1 RMS(Cart)= 0.06795709 RMS(Int)= 0.01334028 Iteration 2 RMS(Cart)= 0.00620442 RMS(Int)= 0.00233205 Iteration 3 RMS(Cart)= 0.00009777 RMS(Int)= 0.00177319 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00177319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56216 -0.01527 0.01212 -0.04259 -0.02872 2.53344 R2 2.04233 -0.00244 -0.00157 -0.00814 -0.00970 2.03263 R3 2.86903 -0.00272 0.00785 -0.01143 -0.00162 2.86741 R4 2.85662 -0.00192 0.00960 -0.00381 0.00523 2.86185 R5 2.04605 -0.00290 -0.00103 -0.00962 -0.01065 2.03539 R6 2.90721 0.00392 0.00116 0.02170 0.02303 2.93024 R7 3.03045 -0.01679 0.01384 -0.17572 -0.16306 2.86740 R8 2.08313 0.00095 0.00668 0.00566 0.01233 2.09546 R9 2.92866 -0.00564 0.01407 -0.01780 -0.00484 2.92382 R10 2.69143 0.00386 -0.00980 0.00600 -0.00327 2.68816 R11 2.08405 0.00122 0.00127 0.00460 0.00587 2.08991 R12 2.69233 0.00967 0.01147 0.02901 0.03973 2.73206 R13 2.92857 0.00116 -0.00039 0.00184 0.00073 2.92929 R14 2.10571 -0.00101 0.00269 -0.00146 0.00124 2.10695 R15 2.78304 0.01116 0.03124 0.05126 0.08322 2.86625 R16 2.74607 -0.00892 -0.00639 -0.06342 -0.06998 2.67609 R17 2.09207 -0.00064 -0.00219 -0.00137 -0.00357 2.08851 R18 2.95349 -0.00708 0.00168 -0.02907 -0.02687 2.92663 R19 2.09182 -0.00075 0.00030 -0.00099 -0.00069 2.09113 R20 2.08185 -0.00057 0.00023 -0.00073 -0.00050 2.08135 R21 2.92398 -0.00270 0.00230 -0.00767 -0.00631 2.91767 R22 2.08274 -0.00169 0.00429 -0.00287 0.00142 2.08416 R23 2.08479 -0.00176 0.00441 -0.00316 0.00125 2.08604 R24 2.13849 0.00038 -0.00044 0.00295 0.00251 2.14101 R25 2.16934 0.00155 0.00769 0.00770 0.01539 2.18472 A1 2.18031 0.00043 0.02041 0.02085 0.03134 2.21165 A2 1.98831 0.00169 0.00311 0.00424 0.00291 1.99122 A3 2.09395 -0.00172 0.00184 -0.00563 -0.01407 2.07988 A4 2.01247 0.00088 -0.00965 -0.00069 -0.00925 2.00322 A5 2.20370 -0.00145 0.01221 -0.00122 0.00979 2.21348 A6 2.06701 0.00058 -0.00114 0.00175 -0.00065 2.06636 A7 1.93839 -0.00148 -0.02470 -0.01801 -0.04737 1.89102 A8 1.86629 -0.00027 0.01872 0.00797 0.02886 1.89515 A9 1.98504 -0.00015 -0.01354 -0.02165 -0.03912 1.94592 A10 1.80805 0.00155 0.02531 0.02503 0.05163 1.85968 A11 1.94654 -0.00021 -0.01221 -0.00447 -0.02212 1.92442 A12 1.90900 0.00076 0.01799 0.01714 0.03577 1.94478 A13 1.90546 -0.00131 -0.00673 -0.00033 -0.00920 1.89626 A14 1.91572 -0.00097 0.00514 -0.00459 0.00309 1.91881 A15 1.95180 0.00165 0.00400 0.00616 0.00985 1.96165 A16 1.79076 0.00147 0.00619 0.00118 0.00637 1.79712 A17 2.02116 -0.00145 -0.00710 -0.02038 -0.02608 1.99508 A18 1.87015 0.00059 -0.00030 0.01831 0.01711 1.88726 A19 1.85670 0.00113 -0.00118 -0.00104 -0.00291 1.85380 A20 1.93999 -0.00099 0.00440 -0.00847 -0.00525 1.93474 A21 1.97140 -0.00003 -0.00225 0.00399 0.00165 1.97304 A22 1.94607 -0.00148 0.00016 -0.00705 -0.00660 1.93947 A23 1.80162 -0.00066 -0.00771 -0.00583 -0.01283 1.78879 A24 1.94202 0.00197 0.00554 0.01750 0.02375 1.96577 A25 2.01655 -0.00371 -0.00695 -0.00598 -0.01497 2.00158 A26 1.98074 0.00003 0.00095 0.02302 0.01922 1.99995 A27 1.90209 -0.00048 -0.01503 -0.00372 -0.01901 1.88308 A28 1.96769 0.00089 0.00491 0.00343 0.00803 1.97572 A29 1.83160 -0.00023 0.00727 0.00773 0.01608 1.84768 A30 1.88123 0.00043 0.00490 0.02404 0.02987 1.91110 A31 1.87794 0.00097 0.00790 -0.01344 -0.00583 1.87211 A32 1.99985 -0.00157 -0.01079 -0.01930 -0.03075 1.96910 A33 1.88689 0.00116 -0.00024 0.00696 0.00648 1.89338 A34 1.93770 0.00019 0.00090 -0.00666 -0.00569 1.93201 A35 1.92781 -0.00287 0.00567 -0.01219 -0.00630 1.92151 A36 1.86282 -0.00071 -0.00606 -0.00270 -0.00873 1.85409 A37 1.91293 0.00010 0.00063 0.00857 0.00916 1.92210 A38 1.93388 0.00219 -0.00118 0.00669 0.00532 1.93919 A39 1.90397 0.00292 -0.00677 0.02361 0.01539 1.91936 A40 1.90077 -0.00079 0.01436 -0.00500 0.01001 1.91079 A41 1.90187 -0.00063 0.01362 0.00364 0.01747 1.91934 A42 1.94732 -0.00185 -0.00627 -0.01528 -0.02130 1.92602 A43 1.94036 -0.00025 -0.00670 -0.00262 -0.00911 1.93125 A44 1.86857 0.00052 -0.00659 -0.00470 -0.01243 1.85614 A45 1.76810 0.00160 0.00453 -0.00053 0.00227 1.77037 A46 1.35762 0.00591 -0.00390 0.00683 0.00370 1.36132 A47 1.92727 -0.00316 -0.01633 -0.04119 -0.05738 1.86989 A48 3.12286 0.00880 0.00026 0.00373 0.00238 3.12524 A49 1.63864 -0.00318 0.02065 -0.00246 0.01878 1.65742 A50 1.51807 -0.00390 -0.02045 0.00246 -0.01841 1.49966 D1 2.85704 0.00243 0.05370 0.15387 0.21219 3.06923 D2 -0.28888 0.00262 0.08526 0.10995 0.19908 -0.08980 D3 -0.06645 0.00053 -0.02629 0.05335 0.02643 -0.04002 D4 3.07081 0.00072 0.00527 0.00943 0.01333 3.08414 D5 -0.91991 -0.00181 0.00323 -0.05090 -0.04750 -0.96741 D6 -3.00789 -0.00260 0.00405 -0.08074 -0.07714 -3.08503 D7 1.08733 -0.00103 0.00943 -0.06417 -0.05495 1.03238 D8 2.42795 -0.00388 -0.07786 -0.14953 -0.22408 2.20387 D9 0.33996 -0.00466 -0.07704 -0.17937 -0.25371 0.08625 D10 -1.84800 -0.00310 -0.07166 -0.16280 -0.23152 -2.07952 D11 0.99931 0.00115 0.05192 -0.01442 0.03526 1.03457 D12 -0.96182 0.00019 0.02272 -0.03943 -0.01686 -0.97868 D13 -3.07096 -0.00048 -0.00462 -0.05310 -0.05684 -3.12780 D14 -2.13831 0.00098 0.02212 0.02586 0.04715 -2.09116 D15 2.18374 0.00002 -0.00708 0.00085 -0.00497 2.17878 D16 0.07460 -0.00065 -0.03442 -0.01282 -0.04495 0.02965 D17 -0.84338 -0.00126 -0.04609 -0.04997 -0.09377 -0.93715 D18 1.10686 -0.00070 -0.03956 -0.05113 -0.08951 1.01735 D19 -3.10317 0.00044 -0.03422 -0.02740 -0.05953 3.12048 D20 1.15445 -0.00139 -0.02026 -0.03533 -0.05533 1.09912 D21 3.10470 -0.00084 -0.01373 -0.03649 -0.05108 3.05362 D22 -1.10534 0.00030 -0.00839 -0.01276 -0.02110 -1.12644 D23 -3.07730 0.00029 0.00956 -0.00301 0.00615 -3.07114 D24 -1.12705 0.00084 0.01609 -0.00417 0.01041 -1.11664 D25 0.94610 0.00198 0.02143 0.01956 0.04039 0.98649 D26 0.92386 -0.00136 0.00087 -0.00236 -0.00173 0.92214 D27 -1.20530 -0.00041 0.00364 0.00485 0.00854 -1.19676 D28 3.04518 -0.00025 -0.00291 0.01121 0.00792 3.05310 D29 -1.12503 -0.00030 0.01055 0.00284 0.01365 -1.11138 D30 3.02900 0.00065 0.01332 0.01006 0.02392 3.05291 D31 0.99629 0.00081 0.00676 0.01642 0.02330 1.01959 D32 3.08070 -0.00125 0.00505 -0.01348 -0.00876 3.07195 D33 0.95154 -0.00030 0.00782 -0.00627 0.00151 0.95305 D34 -1.08117 -0.00014 0.00127 0.00010 0.00089 -1.08028 D35 2.01016 0.00043 0.02180 0.04891 0.07033 2.08049 D36 -0.11146 0.00210 0.01980 0.06310 0.08319 -0.02827 D37 -2.30870 0.00028 0.01068 0.04332 0.05418 -2.25452 D38 -0.02133 0.00135 0.01559 0.05369 0.06756 0.04623 D39 -2.14295 0.00302 0.01360 0.06788 0.08042 -2.06253 D40 1.94299 0.00120 0.00448 0.04811 0.05141 1.99440 D41 -2.05192 0.00038 0.01530 0.04067 0.05560 -1.99632 D42 2.10965 0.00206 0.01330 0.05486 0.06846 2.17811 D43 -0.08760 0.00023 0.00418 0.03509 0.03945 -0.04815 D44 -2.09748 0.00239 -0.00065 0.01817 0.01803 -2.07946 D45 -0.07336 0.00123 -0.00312 0.01644 0.01205 -0.06131 D46 2.06289 0.00059 -0.00822 0.00217 -0.00665 2.05624 D47 0.11008 -0.00274 -0.02242 -0.10406 -0.12754 -0.01747 D48 2.22781 -0.00410 -0.01771 -0.11920 -0.13957 2.08824 D49 -1.96894 -0.00288 -0.01560 -0.10539 -0.12226 -2.09120 D50 0.99096 -0.00123 -0.00011 -0.02448 -0.02437 0.96659 D51 3.13178 -0.00017 -0.00009 -0.00778 -0.00787 3.12391 D52 -0.98610 -0.00123 -0.00552 -0.02480 -0.03087 -1.01697 D53 -1.07759 -0.00103 -0.00160 -0.01298 -0.01307 -1.09066 D54 1.06323 0.00004 -0.00158 0.00371 0.00343 1.06666 D55 -3.05465 -0.00102 -0.00701 -0.01330 -0.01957 -3.07422 D56 -3.07876 -0.00052 0.00441 -0.01221 -0.00761 -3.08637 D57 -0.93794 0.00055 0.00443 0.00449 0.00889 -0.92905 D58 1.22737 -0.00051 -0.00100 -0.01252 -0.01411 1.21326 D59 0.13411 -0.00254 -0.00872 -0.07412 -0.08256 0.05156 D60 -3.01765 0.00215 -0.00938 -0.07721 -0.08568 -3.10333 D61 -1.58545 0.00111 -0.02953 -0.06058 -0.08916 -1.67460 D62 -0.14571 0.00334 0.01940 0.10917 0.12822 -0.01749 D63 -0.70493 -0.00276 -0.02560 -0.20608 -0.23168 -0.93661 D64 1.80440 -0.00044 0.00781 0.06601 0.07392 1.87832 D65 1.07407 0.00072 0.01263 0.02263 0.03506 1.10913 D66 3.11184 0.00066 0.00566 0.01978 0.02516 3.13700 D67 -1.01887 0.00157 0.00871 0.01508 0.02360 -0.99527 D68 3.09805 0.00050 0.00248 0.01605 0.01839 3.11644 D69 -1.14737 0.00044 -0.00449 0.01319 0.00850 -1.13887 D70 1.00511 0.00136 -0.00144 0.00850 0.00693 1.01204 D71 -1.09361 0.00075 0.00772 0.02483 0.03282 -1.06079 D72 0.94417 0.00069 0.00075 0.02197 0.02292 0.96709 D73 3.09664 0.00160 0.00380 0.01728 0.02136 3.11800 D74 0.04503 0.00019 -0.00737 0.00638 -0.00126 0.04377 D75 2.14583 -0.00004 0.00210 0.00607 0.00770 2.15353 D76 -2.05276 -0.00077 -0.01567 -0.01184 -0.02735 -2.08011 D77 -2.03216 0.00045 -0.01088 -0.00005 -0.01109 -2.04325 D78 0.06863 0.00023 -0.00141 -0.00036 -0.00213 0.06651 D79 2.15323 -0.00051 -0.01918 -0.01827 -0.03718 2.11605 D80 2.19972 -0.00006 -0.00311 -0.00601 -0.00925 2.19048 D81 -1.98266 -0.00028 0.00637 -0.00632 -0.00028 -1.98295 D82 0.10193 -0.00102 -0.01140 -0.02423 -0.03534 0.06660 Item Value Threshold Converged? Maximum Force 0.016787 0.000450 NO RMS Force 0.002988 0.000300 NO Maximum Displacement 0.498299 0.001800 NO RMS Displacement 0.070632 0.001200 NO Predicted change in Energy=-1.004600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.963073 -0.747899 -0.424677 2 6 0 -1.987084 -0.115712 0.242484 3 6 0 -2.187053 1.377660 0.395260 4 6 0 -3.517761 1.616783 1.154499 5 6 0 -4.650209 0.862980 0.417460 6 1 0 -1.109423 -0.562234 0.678880 7 1 0 -2.986800 -1.788390 -0.696294 8 8 0 -3.476293 0.971037 2.421322 9 8 0 -5.180733 -0.093274 1.363132 10 6 0 -4.107361 0.153563 -0.849387 11 1 0 -4.929423 -0.391808 -1.347613 12 6 0 -3.475914 1.242843 -1.751177 13 1 0 -3.057820 0.753865 -2.651516 14 1 0 -4.245081 1.944299 -2.110938 15 6 0 -2.360971 1.985869 -0.983950 16 6 0 -4.538115 -0.092720 2.625058 17 1 0 -4.007670 -0.094528 3.626185 18 1 0 -5.417662 0.406743 3.184981 19 1 0 -5.535175 1.506343 0.202916 20 1 0 -3.719984 2.691056 1.322235 21 1 0 -1.408313 1.923625 -1.536156 22 1 0 -2.598943 3.060120 -0.894990 23 1 0 -1.343684 1.846720 0.941436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340640 0.000000 3 C 2.406762 1.514427 0.000000 4 C 2.897101 2.485213 1.550615 0.000000 5 C 2.480031 2.842656 2.516451 1.547218 0.000000 6 H 2.165254 1.077084 2.237167 3.282441 3.825799 7 H 1.075621 2.163004 3.443103 3.911849 3.322220 8 O 3.364201 2.854138 2.435654 1.422515 2.324913 9 O 2.922809 3.384634 3.473117 2.394430 1.445743 10 C 1.517369 2.400055 2.595215 2.550333 1.550115 11 H 2.201169 3.355890 3.699894 3.505395 2.183561 12 C 2.446561 2.834955 2.507295 2.929939 2.495246 13 H 2.687580 3.205913 3.229582 3.929622 3.459223 14 H 3.425632 3.857563 3.292049 3.361450 2.779600 15 C 2.854610 2.461824 1.517361 2.459137 2.909543 16 C 3.494410 3.490694 3.558301 2.475089 2.408199 17 H 4.234094 3.941148 3.990095 3.045952 3.409633 18 H 4.515289 4.549738 4.377449 3.032603 2.907974 19 H 3.477239 3.901484 3.356110 2.233309 1.114948 20 H 3.930779 3.470843 2.221298 1.105934 2.241829 21 H 3.284769 2.767207 2.152878 3.432718 3.930836 22 H 3.854191 3.428430 2.159877 2.669804 3.279884 23 H 3.349736 2.180284 1.108872 2.196561 3.489327 6 7 8 9 10 6 H 0.000000 7 H 2.630419 0.000000 8 O 3.314981 4.192085 0.000000 9 O 4.154959 3.453693 2.271043 0.000000 10 C 3.440290 2.247282 3.429876 2.471496 0.000000 11 H 4.327599 2.479605 4.263075 2.738690 1.105190 12 C 3.842363 3.246596 4.181343 3.793486 1.548703 13 H 4.076751 3.207959 5.094701 4.619719 2.170154 14 H 4.888572 4.185386 4.698900 4.134769 2.194815 15 C 3.290015 3.836592 3.724206 4.216952 2.534824 16 C 3.970388 4.038967 1.516757 1.416127 3.509697 17 H 4.159951 4.753437 1.693955 2.549016 4.483551 18 H 5.077439 5.078582 2.161138 1.904019 4.249366 19 H 4.908445 4.261228 3.073577 2.007612 2.230696 20 H 4.220524 4.967640 2.055685 3.144511 3.362272 21 H 3.342935 4.120200 4.565699 5.167679 3.299945 22 H 4.221040 4.868055 4.016458 4.659253 3.274977 23 H 2.434517 4.312309 2.739509 4.320225 3.702936 11 12 13 14 15 11 H 0.000000 12 C 2.224328 0.000000 13 H 2.552573 1.106576 0.000000 14 H 2.551154 1.101402 1.766054 0.000000 15 C 3.518884 1.543964 2.187284 2.195837 0.000000 16 C 4.003086 4.697173 5.545288 5.163814 4.699513 17 H 5.067215 5.566628 6.405584 6.093255 5.319118 18 H 4.628226 5.369834 6.305081 5.637889 5.405274 19 H 2.524689 2.851047 3.853738 2.685158 3.422597 20 H 4.253808 3.406282 4.470108 3.552471 2.768157 21 H 4.218412 2.187390 2.309381 2.894487 1.102889 22 H 4.189488 2.191947 2.935092 2.330956 1.103884 23 H 4.807107 3.487297 4.128184 4.212436 2.182051 16 17 18 19 20 16 C 0.000000 17 H 1.132973 0.000000 18 H 1.156106 1.560132 0.000000 19 H 3.068861 4.076129 3.180510 0.000000 20 H 3.180580 3.626351 3.401473 2.439537 0.000000 21 H 5.583638 6.122039 6.376908 4.497720 3.755419 22 H 5.107986 5.690108 5.624211 3.498725 2.511777 23 H 4.098829 4.251252 4.868709 4.269645 2.550434 21 22 23 21 H 0.000000 22 H 1.766441 0.000000 23 H 2.479628 2.533866 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700117 -0.687009 1.461767 2 6 0 0.673140 0.653360 1.461247 3 6 0 0.762003 1.289403 0.089736 4 6 0 -0.433821 0.786741 -0.759818 5 6 0 -0.439182 -0.760340 -0.739863 6 1 0 0.581445 1.297526 2.319590 7 1 0 0.711651 -1.329664 2.324219 8 8 0 -1.658814 1.118517 -0.117272 9 8 0 -1.697067 -1.152041 -0.144490 10 6 0 0.759626 -1.305783 0.077575 11 1 0 0.723894 -2.410294 0.092508 12 6 0 2.050741 -0.755364 -0.577057 13 1 0 2.919975 -1.111973 0.007558 14 1 0 2.175593 -1.161540 -1.593187 15 6 0 2.019798 0.788183 -0.595185 16 6 0 -2.521312 -0.072176 0.255420 17 1 0 -3.166673 0.798658 0.585249 18 1 0 -3.291722 -0.214183 -0.594805 19 1 0 -0.504058 -1.209773 -1.758151 20 1 0 -0.446005 1.229025 -1.773389 21 1 0 2.906085 1.195683 -0.080595 22 1 0 2.060976 1.166281 -1.631479 23 1 0 0.749221 2.396358 0.153651 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0799489 1.1418512 1.0305980 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 387.0480210133 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 0.020201 0.010843 0.012507 Ang= 2.99 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) = -0.504757514500E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 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 -0.000395036 -0.000411483 -0.001021822 2 6 0.001560154 -0.002180522 0.000014255 3 6 0.007185285 -0.005341826 0.020293371 4 6 -0.007385353 -0.003449152 0.001559394 5 6 0.000230992 0.003151812 -0.002483566 6 1 0.000585892 -0.000935797 -0.000997120 7 1 -0.001031639 -0.001253180 0.001963137 8 8 -0.000446553 0.002390622 0.004034440 9 8 -0.000818327 -0.045532438 -0.001592446 10 6 0.001228930 -0.003308708 0.004041181 11 1 0.001036598 -0.000944900 -0.001794222 12 6 -0.003169503 0.001027287 -0.005186583 13 1 -0.000232906 0.000837749 -0.000355667 14 1 -0.000266884 0.000552490 0.000077430 15 6 -0.002018154 0.008022495 -0.015467174 16 6 -0.005131588 0.115889788 0.007943445 17 1 0.006044644 -0.065658860 -0.009266787 18 1 -0.000121072 -0.000588990 -0.000067241 19 1 0.001194839 -0.003464368 -0.000521590 20 1 0.000055686 -0.000941537 0.001241649 21 1 0.001145096 0.000536952 -0.002147672 22 1 0.000162903 0.001529881 -0.001891114 23 1 0.000585995 0.000072686 0.001624702 ------------------------------------------------------------------- Cartesian Forces: Max 0.115889788 RMS 0.017469972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021698674 RMS 0.002871270 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.60D-03 DEPred=-1.00D-02 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-01 DXNew= 5.0454D+00 2.2562D+00 Trust test= 7.56D-01 RLast= 7.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00380 0.00519 0.00681 0.00816 Eigenvalues --- 0.00933 0.01417 0.01921 0.03028 0.03407 Eigenvalues --- 0.03767 0.03926 0.04395 0.04628 0.04684 Eigenvalues --- 0.04945 0.05099 0.05208 0.05859 0.06705 Eigenvalues --- 0.07131 0.07706 0.07759 0.07899 0.07999 Eigenvalues --- 0.08458 0.08646 0.09099 0.09366 0.10523 Eigenvalues --- 0.10881 0.12357 0.14617 0.15902 0.15956 Eigenvalues --- 0.16695 0.18057 0.19388 0.20153 0.22349 Eigenvalues --- 0.25798 0.26905 0.27841 0.28671 0.30556 Eigenvalues --- 0.31446 0.31473 0.32823 0.36078 0.36573 Eigenvalues --- 0.37068 0.37135 0.37228 0.37230 0.37230 Eigenvalues --- 0.37231 0.37247 0.37323 0.38028 0.38440 Eigenvalues --- 0.41717 0.51782 34.98439 RFO step: Lambda=-7.18983876D-03 EMin= 2.26323593D-05 Quartic linear search produced a step of 0.00967. Iteration 1 RMS(Cart)= 0.05060149 RMS(Int)= 0.00807504 Iteration 2 RMS(Cart)= 0.00312588 RMS(Int)= 0.00088111 Iteration 3 RMS(Cart)= 0.00001941 RMS(Int)= 0.00076176 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00076176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53344 0.00168 -0.00028 -0.01936 -0.01970 2.51374 R2 2.03263 0.00074 -0.00009 -0.00058 -0.00068 2.03195 R3 2.86741 0.00163 -0.00002 -0.00277 -0.00264 2.86477 R4 2.86185 0.00340 0.00005 0.00189 0.00175 2.86361 R5 2.03539 0.00046 -0.00010 -0.00193 -0.00203 2.03336 R6 2.93024 0.00435 0.00022 0.01336 0.01368 2.94391 R7 2.86740 0.02170 -0.00158 0.09432 0.09291 2.96031 R8 2.09546 0.00128 0.00012 0.00158 0.00170 2.09716 R9 2.92382 -0.00011 -0.00005 -0.01273 -0.01296 2.91086 R10 2.68816 -0.00071 -0.00003 0.00240 0.00297 2.69114 R11 2.08991 -0.00074 0.00006 -0.00097 -0.00092 2.08900 R12 2.73206 -0.00184 0.00038 -0.00190 -0.00206 2.73000 R13 2.92929 0.00224 0.00001 0.00220 0.00191 2.93120 R14 2.10695 -0.00285 0.00001 -0.00807 -0.00806 2.09888 R15 2.86625 -0.00134 0.00080 -0.00684 -0.00578 2.86048 R16 2.67609 0.00180 -0.00068 -0.02288 -0.02403 2.65206 R17 2.08851 0.00050 -0.00003 0.00138 0.00135 2.08986 R18 2.92663 0.00525 -0.00026 0.00558 0.00540 2.93202 R19 2.09113 -0.00017 -0.00001 -0.00070 -0.00070 2.09042 R20 2.08135 0.00051 0.00000 0.00096 0.00096 2.08231 R21 2.91767 0.00245 -0.00006 0.00489 0.00521 2.92288 R22 2.08416 0.00203 0.00001 0.00169 0.00171 2.08587 R23 2.08604 0.00130 0.00001 -0.00008 -0.00007 2.08597 R24 2.14101 -0.00525 0.00002 -0.01079 -0.01077 2.13024 R25 2.18472 -0.00019 0.00015 -0.00112 -0.00097 2.18376 A1 2.21165 -0.00077 0.00030 -0.00336 -0.00413 2.20752 A2 1.99122 0.00133 0.00003 0.00925 0.00866 1.99988 A3 2.07988 -0.00054 -0.00014 -0.00381 -0.00500 2.07488 A4 2.00322 -0.00059 -0.00009 0.00231 0.00215 2.00537 A5 2.21348 -0.00071 0.00009 -0.00818 -0.00814 2.20534 A6 2.06636 0.00129 -0.00001 0.00555 0.00548 2.07184 A7 1.89102 -0.00015 -0.00046 -0.00043 -0.00096 1.89006 A8 1.89515 -0.00034 0.00028 -0.01258 -0.01233 1.88283 A9 1.94592 0.00009 -0.00038 -0.00021 -0.00062 1.94530 A10 1.85968 -0.00135 0.00050 -0.00740 -0.00724 1.85244 A11 1.92442 0.00039 -0.00021 0.00518 0.00504 1.92946 A12 1.94478 0.00125 0.00035 0.01457 0.01512 1.95989 A13 1.89626 -0.00044 -0.00009 0.00323 0.00268 1.89894 A14 1.91881 -0.00223 0.00003 -0.00713 -0.00580 1.91300 A15 1.96165 0.00022 0.00010 0.00490 0.00493 1.96659 A16 1.79712 0.00182 0.00006 0.00836 0.00734 1.80447 A17 1.99508 0.00044 -0.00025 -0.01141 -0.01120 1.98388 A18 1.88726 0.00018 0.00017 0.00202 0.00205 1.88932 A19 1.85380 -0.00225 -0.00003 -0.01017 -0.01164 1.84215 A20 1.93474 0.00174 -0.00005 0.00311 0.00281 1.93755 A21 1.97304 0.00117 0.00002 0.01056 0.01087 1.98391 A22 1.93947 0.00074 -0.00006 0.00789 0.00864 1.94811 A23 1.78879 -0.00067 -0.00012 -0.01751 -0.01702 1.77177 A24 1.96577 -0.00101 0.00023 0.00399 0.00407 1.96984 A25 2.00158 -0.00050 -0.00014 -0.00888 -0.01262 1.98896 A26 1.99995 0.00194 0.00019 0.00841 0.00218 2.00213 A27 1.88308 -0.00105 -0.00018 0.00345 0.00338 1.88646 A28 1.97572 -0.00064 0.00008 -0.00772 -0.00781 1.96791 A29 1.84768 0.00264 0.00016 0.02318 0.02353 1.87121 A30 1.91110 0.00098 0.00029 0.01062 0.01107 1.92217 A31 1.87211 0.00038 -0.00006 -0.01125 -0.01190 1.86020 A32 1.96910 -0.00222 -0.00030 -0.01776 -0.01779 1.95131 A33 1.89338 0.00019 0.00006 0.00805 0.00807 1.90145 A34 1.93201 -0.00006 -0.00006 -0.00274 -0.00263 1.92938 A35 1.92151 0.00054 -0.00006 -0.00402 -0.00430 1.91720 A36 1.85409 -0.00006 -0.00008 -0.00154 -0.00165 1.85244 A37 1.92210 -0.00058 0.00009 0.00248 0.00277 1.92487 A38 1.93919 -0.00006 0.00005 -0.00180 -0.00184 1.93735 A39 1.91936 -0.00271 0.00015 -0.00717 -0.00712 1.91224 A40 1.91079 0.00173 0.00010 0.00080 0.00101 1.91180 A41 1.91934 0.00179 0.00017 0.00703 0.00713 1.92647 A42 1.92602 0.00007 -0.00021 -0.00182 -0.00203 1.92400 A43 1.93125 0.00025 -0.00009 0.00335 0.00332 1.93457 A44 1.85614 -0.00100 -0.00012 -0.00191 -0.00205 1.85408 A45 1.77037 -0.00116 0.00002 0.00528 0.00283 1.77320 A46 1.36132 -0.00792 0.00004 0.00133 0.00393 1.36525 A47 1.86989 -0.00070 -0.00056 -0.02023 -0.02089 1.84900 A48 3.12524 -0.01509 0.00002 0.00107 -0.00042 3.12482 A49 1.65742 0.00509 0.00018 -0.00709 -0.00656 1.65086 A50 1.49966 0.00922 -0.00018 0.00836 0.00774 1.50740 D1 3.06923 0.00201 0.00205 0.12426 0.12644 -3.08752 D2 -0.08980 0.00124 0.00193 0.10272 0.10476 0.01497 D3 -0.04002 0.00142 0.00026 0.04728 0.04759 0.00757 D4 3.08414 0.00064 0.00013 0.02574 0.02591 3.11005 D5 -0.96741 -0.00011 -0.00046 -0.02037 -0.02051 -0.98792 D6 -3.08503 -0.00020 -0.00075 -0.03124 -0.03182 -3.11685 D7 1.03238 0.00112 -0.00053 -0.02044 -0.02105 1.01133 D8 2.20387 -0.00065 -0.00217 -0.09102 -0.09290 2.11097 D9 0.08625 -0.00074 -0.00245 -0.10189 -0.10421 -0.01796 D10 -2.07952 0.00058 -0.00224 -0.09110 -0.09344 -2.17296 D11 1.03457 -0.00140 0.00034 -0.03652 -0.03645 0.99812 D12 -0.97868 0.00045 -0.00016 -0.02094 -0.02107 -0.99975 D13 -3.12780 -0.00095 -0.00055 -0.03049 -0.03119 3.12419 D14 -2.09116 -0.00068 0.00046 -0.01678 -0.01640 -2.10756 D15 2.17878 0.00117 -0.00005 -0.00120 -0.00103 2.17775 D16 0.02965 -0.00023 -0.00043 -0.01075 -0.01115 0.01850 D17 -0.93715 0.00023 -0.00091 -0.01954 -0.02015 -0.95730 D18 1.01735 0.00100 -0.00087 -0.01161 -0.01305 1.00430 D19 3.12048 -0.00016 -0.00058 -0.01073 -0.01120 3.10928 D20 1.09912 -0.00094 -0.00054 -0.03828 -0.03865 1.06047 D21 3.05362 -0.00017 -0.00049 -0.03034 -0.03154 3.02207 D22 -1.12644 -0.00133 -0.00020 -0.02946 -0.02970 -1.15613 D23 -3.07114 -0.00003 0.00006 -0.02224 -0.02192 -3.09306 D24 -1.11664 0.00074 0.00010 -0.01430 -0.01482 -1.13146 D25 0.98649 -0.00042 0.00039 -0.01342 -0.01297 0.97352 D26 0.92214 -0.00067 -0.00002 -0.00446 -0.00445 0.91768 D27 -1.19676 -0.00014 0.00008 0.00185 0.00191 -1.19485 D28 3.05310 -0.00096 0.00008 -0.00036 -0.00033 3.05277 D29 -1.11138 0.00039 0.00013 0.00621 0.00639 -1.10499 D30 3.05291 0.00091 0.00023 0.01251 0.01275 3.06566 D31 1.01959 0.00009 0.00023 0.01030 0.01051 1.03010 D32 3.07195 0.00004 -0.00008 -0.00380 -0.00389 3.06806 D33 0.95305 0.00057 0.00001 0.00250 0.00248 0.95553 D34 -1.08028 -0.00026 0.00001 0.00029 0.00024 -1.08004 D35 2.08049 0.00074 0.00068 0.05153 0.05224 2.13273 D36 -0.02827 0.00025 0.00080 0.04649 0.04741 0.01914 D37 -2.25452 -0.00078 0.00052 0.02998 0.03051 -2.22401 D38 0.04623 0.00257 0.00065 0.05415 0.05407 0.10029 D39 -2.06253 0.00208 0.00078 0.04911 0.04923 -2.01330 D40 1.99440 0.00105 0.00050 0.03260 0.03233 2.02674 D41 -1.99632 0.00100 0.00054 0.05209 0.05255 -1.94377 D42 2.17811 0.00051 0.00066 0.04705 0.04771 2.22582 D43 -0.04815 -0.00052 0.00038 0.03053 0.03082 -0.01733 D44 -2.07946 -0.00191 0.00017 0.04183 0.04218 -2.03727 D45 -0.06131 -0.00244 0.00012 0.04676 0.04651 -0.01480 D46 2.05624 -0.00090 -0.00006 0.03894 0.03841 2.09466 D47 -0.01747 -0.00204 -0.00123 -0.14720 -0.14823 -0.16570 D48 2.08824 -0.00090 -0.00135 -0.14527 -0.14723 1.94101 D49 -2.09120 -0.00212 -0.00118 -0.14689 -0.14818 -2.23938 D50 0.96659 -0.00065 -0.00024 -0.03813 -0.03877 0.92782 D51 3.12391 -0.00150 -0.00008 -0.03882 -0.03927 3.08464 D52 -1.01697 -0.00338 -0.00030 -0.06108 -0.06172 -1.07868 D53 -1.09066 0.00057 -0.00013 -0.03246 -0.03154 -1.12220 D54 1.06666 -0.00028 0.00003 -0.03314 -0.03204 1.03462 D55 -3.07422 -0.00216 -0.00019 -0.05541 -0.05449 -3.12870 D56 -3.08637 0.00156 -0.00007 -0.01810 -0.01830 -3.10468 D57 -0.92905 0.00071 0.00009 -0.01879 -0.01880 -0.94785 D58 1.21326 -0.00117 -0.00014 -0.04105 -0.04125 1.17201 D59 0.05156 0.00121 -0.00080 -0.12888 -0.12935 -0.07779 D60 -3.10333 -0.01111 -0.00083 -0.13265 -0.13288 3.04698 D61 -1.67460 -0.00369 -0.00086 -0.11794 -0.11800 -1.79260 D62 -0.01749 0.00062 0.00124 0.16534 0.16729 0.14980 D63 -0.93661 -0.00218 -0.00224 -0.29212 -0.29432 -1.23093 D64 1.87832 0.00095 0.00072 0.14357 0.14458 2.02290 D65 1.10913 0.00005 0.00034 0.01368 0.01394 1.12306 D66 3.13700 0.00006 0.00024 0.01500 0.01519 -3.13099 D67 -0.99527 0.00031 0.00023 0.00806 0.00813 -0.98714 D68 3.11644 0.00028 0.00018 0.02348 0.02341 3.13985 D69 -1.13887 0.00028 0.00008 0.02481 0.02466 -1.11421 D70 1.01204 0.00054 0.00007 0.01787 0.01760 1.02964 D71 -1.06079 0.00039 0.00032 0.01828 0.01867 -1.04212 D72 0.96709 0.00040 0.00022 0.01961 0.01993 0.98702 D73 3.11800 0.00066 0.00021 0.01266 0.01286 3.13086 D74 0.04377 -0.00016 -0.00001 0.00121 0.00099 0.04476 D75 2.15353 0.00029 0.00007 -0.00362 -0.00363 2.14990 D76 -2.08011 -0.00075 -0.00026 -0.00504 -0.00538 -2.08549 D77 -2.04325 -0.00037 -0.00011 -0.00777 -0.00802 -2.05127 D78 0.06651 0.00008 -0.00002 -0.01261 -0.01264 0.05387 D79 2.11605 -0.00096 -0.00036 -0.01403 -0.01439 2.10167 D80 2.19048 0.00010 -0.00009 -0.00632 -0.00657 2.18390 D81 -1.98295 0.00054 0.00000 -0.01115 -0.01120 -1.99414 D82 0.06660 -0.00050 -0.00034 -0.01257 -0.01295 0.05365 Item Value Threshold Converged? Maximum Force 0.021699 0.000450 NO RMS Force 0.002871 0.000300 NO Maximum Displacement 0.299322 0.001800 NO RMS Displacement 0.050886 0.001200 NO Predicted change in Energy=-4.851915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964403 -0.737107 -0.369755 2 6 0 -1.981838 -0.103733 0.264970 3 6 0 -2.179398 1.391052 0.416270 4 6 0 -3.524284 1.633282 1.164274 5 6 0 -4.652418 0.911067 0.403730 6 1 0 -1.105147 -0.555387 0.695338 7 1 0 -3.038362 -1.796563 -0.537900 8 8 0 -3.497282 0.968477 2.423374 9 8 0 -5.242821 0.001867 1.358612 10 6 0 -4.096169 0.158625 -0.833365 11 1 0 -4.907272 -0.401714 -1.334521 12 6 0 -3.478083 1.234444 -1.764988 13 1 0 -3.066027 0.737676 -2.663388 14 1 0 -4.256117 1.925702 -2.126969 15 6 0 -2.361937 1.999399 -1.015720 16 6 0 -4.534237 -0.125336 2.563308 17 1 0 -3.951432 -0.236824 3.521775 18 1 0 -5.378785 0.319456 3.214687 19 1 0 -5.515229 1.566064 0.158472 20 1 0 -3.725359 2.705471 1.343154 21 1 0 -1.410816 1.927732 -1.571230 22 1 0 -2.599884 3.075218 -0.948848 23 1 0 -1.337247 1.858073 0.967870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330215 0.000000 3 C 2.400651 1.515355 0.000000 4 C 2.878447 2.491005 1.557852 0.000000 5 C 2.482770 2.860257 2.519201 1.540360 0.000000 6 H 2.150413 1.076008 2.240650 3.295815 3.849500 7 H 1.075262 2.150934 3.436443 3.859709 3.289848 8 O 3.315802 2.846913 2.438002 1.424088 2.327358 9 O 2.953730 3.441107 3.493194 2.377531 1.444652 10 C 1.515970 2.396992 2.598938 2.547985 1.551124 11 H 2.194995 3.347437 3.704130 3.506829 2.193140 12 C 2.469323 2.854855 2.543422 2.956651 2.487364 13 H 2.728748 3.233995 3.270674 3.957665 3.457444 14 H 3.441929 3.874574 3.326662 3.384283 2.755173 15 C 2.875535 2.491547 1.566526 2.497492 2.906133 16 C 3.382528 3.434758 3.529089 2.463745 2.398306 17 H 4.045802 3.808384 3.928643 3.039335 3.395767 18 H 4.449021 4.518758 4.383553 3.060966 2.962953 19 H 3.477115 3.909528 3.350352 2.231595 1.110682 20 H 3.919751 3.477639 2.230876 1.105449 2.227519 21 H 3.310369 2.797239 2.197476 3.469356 3.929639 22 H 3.873247 3.458478 2.208342 2.720107 3.275045 23 H 3.342430 2.181341 1.109770 2.207314 3.493627 6 7 8 9 10 6 H 0.000000 7 H 2.607434 0.000000 8 O 3.321232 4.077400 0.000000 9 O 4.227388 3.419173 2.261628 0.000000 10 C 3.434087 2.242546 3.408941 2.478739 0.000000 11 H 4.312783 2.464352 4.241141 2.743800 1.105905 12 C 3.858435 3.299409 4.196843 3.793472 1.551560 13 H 4.098549 3.307693 5.110225 4.632098 2.178412 14 H 4.904062 4.226502 4.711447 4.101707 2.195804 15 C 3.321772 3.885253 3.765525 4.234038 2.535600 16 C 3.928474 3.827287 1.513699 1.403412 3.436557 17 H 4.023874 4.443809 1.692775 2.530599 4.375451 18 H 5.037505 4.902756 2.141836 1.887952 4.249435 19 H 4.923169 4.234035 3.091763 1.990289 2.231223 20 H 4.233009 4.927335 2.058165 3.100387 3.370632 21 H 3.375891 4.193692 4.607643 5.193957 3.299289 22 H 4.256627 4.908706 4.076219 4.664223 3.280050 23 H 2.439863 4.303196 2.752385 4.341853 3.707320 11 12 13 14 15 11 H 0.000000 12 C 2.214700 0.000000 13 H 2.540528 1.106205 0.000000 14 H 2.543392 1.101910 1.765067 0.000000 15 C 3.513646 1.546719 2.191460 2.197322 0.000000 16 C 3.925381 4.658177 5.497161 5.126676 4.694979 17 H 4.952215 5.508044 6.323752 6.056208 5.302457 18 H 4.630088 5.408054 6.330524 5.689790 5.460763 19 H 2.543775 2.821283 3.827233 2.633998 3.392603 20 H 4.268661 3.447552 4.512130 3.596039 2.814559 21 H 4.208035 2.189014 2.312740 2.899066 1.103793 22 H 4.190685 2.196764 2.936161 2.335051 1.103847 23 H 4.811728 3.527125 4.174926 4.254692 2.237095 16 17 18 19 20 16 C 0.000000 17 H 1.127276 0.000000 18 H 1.155594 1.562398 0.000000 19 H 3.099421 4.124035 3.303498 0.000000 20 H 3.186931 3.668051 3.453915 2.430093 0.000000 21 H 5.573621 6.089230 6.421553 4.468655 3.802054 22 H 5.130352 5.725624 5.714153 3.464526 2.580054 23 H 4.086573 4.212479 4.873352 4.265668 2.561640 21 22 23 21 H 0.000000 22 H 1.765776 0.000000 23 H 2.541121 2.597981 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639550 -0.573059 1.510125 2 6 0 0.658411 0.754511 1.428414 3 6 0 0.763371 1.305648 0.020745 4 6 0 -0.429507 0.749126 -0.812459 5 6 0 -0.422412 -0.788657 -0.723684 6 1 0 0.573237 1.445365 2.248938 7 1 0 0.523634 -1.156885 2.405614 8 8 0 -1.657732 1.109785 -0.188426 9 8 0 -1.711568 -1.151192 -0.181775 10 6 0 0.737205 -1.288447 0.177141 11 1 0 0.693656 -2.388873 0.278097 12 6 0 2.054456 -0.823415 -0.498088 13 1 0 2.910932 -1.159344 0.116151 14 1 0 2.175617 -1.304800 -1.481852 15 6 0 2.061143 0.717619 -0.630419 16 6 0 -2.474771 -0.071642 0.289028 17 1 0 -3.075795 0.797474 0.681657 18 1 0 -3.318567 -0.208942 -0.488503 19 1 0 -0.448177 -1.292545 -1.713152 20 1 0 -0.441697 1.133753 -1.848765 21 1 0 2.949435 1.139989 -0.129521 22 1 0 2.130953 1.020564 -1.689583 23 1 0 0.756501 2.415393 0.017707 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0691081 1.1418455 1.0357704 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 386.9390210832 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999551 0.029184 0.005727 0.003737 Ang= 3.44 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) = -0.983884690152E-02 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9997 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 -0.011865614 -0.006272498 -0.004928940 2 6 0.009100453 0.007409403 0.006616691 3 6 0.002305660 0.004430244 -0.003481907 4 6 0.000876024 -0.001258366 -0.000518634 5 6 -0.000558247 -0.003731779 -0.005888808 6 1 0.001800548 -0.000464622 0.000145967 7 1 0.000310008 -0.001640386 -0.001649314 8 8 0.002519400 0.008192313 0.000463118 9 8 -0.003204545 -0.043064495 -0.008866599 10 6 -0.000167366 -0.000324376 0.000677718 11 1 0.000283094 -0.000842538 -0.000542811 12 6 0.000455401 0.000850723 -0.000345538 13 1 -0.000088242 0.000509244 0.000400153 14 1 -0.000059677 0.000324996 0.000166883 15 6 0.000332875 -0.002597820 0.005642438 16 6 -0.005591900 0.108721813 0.026105844 17 1 0.005592504 -0.065248161 -0.014792131 18 1 -0.001670112 -0.001693287 0.000835169 19 1 -0.000219506 -0.001828640 -0.001350361 20 1 0.001380355 -0.000683598 0.001756630 21 1 -0.000041697 -0.000315799 0.000929258 22 1 0.000321359 -0.001148134 0.000538549 23 1 -0.001810778 0.000675765 -0.001913375 ------------------------------------------------------------------- Cartesian Forces: Max 0.108721813 RMS 0.016858466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038034522 RMS 0.004994959 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.79D-03 DEPred=-4.85D-03 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 5.0454D+00 1.8334D+00 Trust test= 9.88D-01 RLast= 6.11D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00283 0.00380 0.00686 0.00893 Eigenvalues --- 0.01008 0.01415 0.01933 0.02987 0.03398 Eigenvalues --- 0.03786 0.03963 0.04397 0.04549 0.04699 Eigenvalues --- 0.04953 0.05109 0.05178 0.05798 0.06662 Eigenvalues --- 0.07165 0.07686 0.07761 0.07864 0.07992 Eigenvalues --- 0.08378 0.08621 0.09137 0.09270 0.10843 Eigenvalues --- 0.11252 0.12311 0.15158 0.15831 0.16232 Eigenvalues --- 0.16668 0.18369 0.19812 0.20351 0.25137 Eigenvalues --- 0.26284 0.27382 0.28676 0.28920 0.31376 Eigenvalues --- 0.31467 0.31830 0.33394 0.35914 0.36607 Eigenvalues --- 0.37071 0.37219 0.37225 0.37230 0.37230 Eigenvalues --- 0.37235 0.37254 0.37605 0.38260 0.41122 Eigenvalues --- 0.43853 0.53140 35.64274 RFO step: Lambda=-8.09369013D-03 EMin= 3.73477257D-05 Quartic linear search produced a step of 0.56389. Iteration 1 RMS(Cart)= 0.05905257 RMS(Int)= 0.02876340 Iteration 2 RMS(Cart)= 0.01836383 RMS(Int)= 0.00782200 Iteration 3 RMS(Cart)= 0.00132268 RMS(Int)= 0.00304492 Iteration 4 RMS(Cart)= 0.00013803 RMS(Int)= 0.00304183 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00304183 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00304183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51374 0.01275 -0.01111 0.03577 0.02432 2.53806 R2 2.03195 0.00185 -0.00038 0.00462 0.00424 2.03619 R3 2.86477 -0.00109 -0.00149 -0.00158 -0.00309 2.86168 R4 2.86361 -0.00031 0.00099 0.00310 0.00383 2.86744 R5 2.03336 0.00172 -0.00115 0.00356 0.00241 2.03577 R6 2.94391 0.00021 0.00771 0.00720 0.01484 2.95875 R7 2.96031 -0.00691 0.05239 -0.03160 0.02155 2.98185 R8 2.09716 -0.00204 0.00096 -0.00351 -0.00256 2.09460 R9 2.91086 0.00494 -0.00731 0.01251 0.00511 2.91597 R10 2.69114 -0.00089 0.00168 0.00266 0.00660 2.69774 R11 2.08900 -0.00063 -0.00052 -0.00103 -0.00155 2.08745 R12 2.73000 -0.00026 -0.00116 -0.00395 -0.00657 2.72342 R13 2.93120 -0.00002 0.00108 0.00070 0.00102 2.93222 R14 2.09888 -0.00061 -0.00455 -0.00365 -0.00819 2.09069 R15 2.86048 0.00647 -0.00326 0.01658 0.01365 2.87413 R16 2.65206 0.00741 -0.01355 0.02298 0.00698 2.65904 R17 2.08986 0.00047 0.00076 0.00314 0.00391 2.09376 R18 2.93202 0.00066 0.00304 0.00672 0.01008 2.94210 R19 2.09042 -0.00059 -0.00040 -0.00068 -0.00107 2.08935 R20 2.08231 0.00019 0.00054 0.00201 0.00255 2.08486 R21 2.92288 0.00106 0.00294 0.00019 0.00470 2.92758 R22 2.08587 -0.00048 0.00096 0.00091 0.00188 2.08774 R23 2.08597 -0.00116 -0.00004 -0.00152 -0.00156 2.08440 R24 2.13024 -0.00323 -0.00607 -0.00801 -0.01408 2.11616 R25 2.18376 0.00104 -0.00055 0.00535 0.00481 2.18856 A1 2.20752 0.00110 -0.00233 0.00415 0.00122 2.20875 A2 1.99988 -0.00164 0.00488 -0.00268 0.00182 2.00170 A3 2.07488 0.00057 -0.00282 -0.00010 -0.00345 2.07143 A4 2.00537 -0.00088 0.00121 -0.00248 -0.00152 2.00385 A5 2.20534 0.00063 -0.00459 0.00345 -0.00109 2.20425 A6 2.07184 0.00027 0.00309 -0.00034 0.00281 2.07464 A7 1.89006 0.00135 -0.00054 -0.00635 -0.00653 1.88353 A8 1.88283 0.00032 -0.00695 0.00203 -0.00506 1.87777 A9 1.94530 -0.00040 -0.00035 0.00320 0.00257 1.94786 A10 1.85244 -0.00124 -0.00408 0.00419 -0.00110 1.85134 A11 1.92946 0.00006 0.00284 0.00160 0.00481 1.93427 A12 1.95989 -0.00006 0.00852 -0.00477 0.00450 1.96439 A13 1.89894 -0.00027 0.00151 0.00208 0.00278 1.90172 A14 1.91300 -0.00211 -0.00327 -0.00191 -0.00074 1.91226 A15 1.96659 -0.00190 0.00278 -0.00073 0.00165 1.96824 A16 1.80447 0.00146 0.00414 0.01097 0.01081 1.81528 A17 1.98388 0.00217 -0.00632 -0.00094 -0.00617 1.97771 A18 1.88932 0.00079 0.00116 -0.00873 -0.00767 1.88165 A19 1.84215 -0.00184 -0.00656 -0.01986 -0.03197 1.81019 A20 1.93755 0.00049 0.00158 0.00046 0.00161 1.93916 A21 1.98391 0.00074 0.00613 0.00736 0.01474 1.99866 A22 1.94811 0.00254 0.00487 0.03624 0.04433 1.99244 A23 1.77177 -0.00079 -0.00960 -0.02135 -0.02895 1.74283 A24 1.96984 -0.00117 0.00230 -0.00369 -0.00201 1.96783 A25 1.98896 0.00126 -0.00712 -0.00849 -0.03057 1.95839 A26 2.00213 0.00306 0.00123 0.00185 -0.02345 1.97868 A27 1.88646 0.00163 0.00190 0.00483 0.00703 1.89349 A28 1.96791 -0.00138 -0.00440 -0.00284 -0.00777 1.96014 A29 1.87121 0.00004 0.01327 0.00373 0.01718 1.88838 A30 1.92217 0.00064 0.00624 0.01376 0.02036 1.94253 A31 1.86020 -0.00234 -0.00671 -0.01882 -0.02687 1.83334 A32 1.95131 0.00136 -0.01003 -0.00167 -0.01071 1.94060 A33 1.90145 0.00011 0.00455 0.00431 0.00899 1.91044 A34 1.92938 0.00021 -0.00148 -0.00008 -0.00137 1.92801 A35 1.91720 -0.00013 -0.00243 0.00484 0.00186 1.91906 A36 1.85244 0.00003 -0.00093 -0.00117 -0.00220 1.85024 A37 1.92487 -0.00008 0.00156 -0.00301 -0.00142 1.92344 A38 1.93735 -0.00013 -0.00104 -0.00499 -0.00577 1.93158 A39 1.91224 0.00254 -0.00401 0.00658 0.00247 1.91471 A40 1.91180 -0.00114 0.00057 -0.00650 -0.00588 1.90592 A41 1.92647 -0.00125 0.00402 -0.00400 0.00000 1.92647 A42 1.92400 -0.00022 -0.00114 0.00240 0.00117 1.92517 A43 1.93457 -0.00063 0.00187 0.00121 0.00323 1.93779 A44 1.85408 0.00058 -0.00116 -0.00007 -0.00125 1.85283 A45 1.77320 -0.00369 0.00160 -0.01831 -0.02581 1.74739 A46 1.36525 -0.00340 0.00222 0.02521 0.03985 1.40510 A47 1.84900 0.00193 -0.01178 -0.00397 -0.01527 1.83373 A48 3.12482 -0.03803 -0.00024 -0.00305 -0.00494 3.11989 A49 1.65086 0.01495 -0.00370 0.00790 0.00398 1.65484 A50 1.50740 0.02284 0.00436 -0.00571 -0.00564 1.50176 D1 -3.08752 -0.00090 0.07130 -0.01603 0.05591 -3.03160 D2 0.01497 -0.00033 0.05908 0.00333 0.06262 0.07758 D3 0.00757 -0.00006 0.02683 0.01933 0.04636 0.05393 D4 3.11005 0.00051 0.01461 0.03869 0.05306 -3.12007 D5 -0.98792 0.00057 -0.01156 -0.01012 -0.02044 -1.00836 D6 -3.11685 -0.00047 -0.01794 -0.02904 -0.04609 3.12025 D7 1.01133 -0.00133 -0.01187 -0.02773 -0.03958 0.97175 D8 2.11097 0.00136 -0.05239 0.02247 -0.02907 2.08190 D9 -0.01796 0.00032 -0.05876 0.00356 -0.05471 -0.07267 D10 -2.17296 -0.00054 -0.05269 0.00487 -0.04820 -2.22117 D11 0.99812 -0.00026 -0.02055 -0.00962 -0.03121 0.96691 D12 -0.99975 0.00035 -0.01188 -0.01235 -0.02414 -1.02389 D13 3.12419 0.00047 -0.01759 -0.00984 -0.02797 3.09622 D14 -2.10756 -0.00079 -0.00925 -0.02749 -0.03729 -2.14485 D15 2.17775 -0.00018 -0.00058 -0.03022 -0.03022 2.14753 D16 0.01850 -0.00006 -0.00629 -0.02771 -0.03405 -0.01554 D17 -0.95730 -0.00040 -0.01136 -0.02456 -0.03505 -0.99235 D18 1.00430 0.00009 -0.00736 -0.01151 -0.02118 0.98312 D19 3.10928 -0.00163 -0.00632 -0.02441 -0.03033 3.07894 D20 1.06047 -0.00001 -0.02179 -0.02313 -0.04453 1.01594 D21 3.02207 0.00048 -0.01779 -0.01008 -0.03067 2.99141 D22 -1.15613 -0.00124 -0.01675 -0.02298 -0.03982 -1.19595 D23 -3.09306 -0.00082 -0.01236 -0.02538 -0.03696 -3.13002 D24 -1.13146 -0.00033 -0.00836 -0.01233 -0.02310 -1.15456 D25 0.97352 -0.00206 -0.00731 -0.02523 -0.03225 0.94127 D26 0.91768 0.00076 -0.00251 0.00260 -0.00008 0.91760 D27 -1.19485 0.00015 0.00108 -0.00040 0.00063 -1.19423 D28 3.05277 0.00084 -0.00018 0.00587 0.00562 3.05839 D29 -1.10499 -0.00033 0.00360 0.00687 0.01038 -1.09461 D30 3.06566 -0.00095 0.00719 0.00386 0.01108 3.07674 D31 1.03010 -0.00025 0.00593 0.01014 0.01607 1.04617 D32 3.06806 0.00044 -0.00219 0.00495 0.00255 3.07061 D33 0.95553 -0.00017 0.00140 0.00195 0.00325 0.95878 D34 -1.08004 0.00052 0.00013 0.00822 0.00824 -1.07180 D35 2.13273 0.00241 0.02946 0.06650 0.09649 2.22922 D36 0.01914 0.00021 0.02673 0.03474 0.06197 0.08111 D37 -2.22401 0.00077 0.01720 0.03325 0.05075 -2.17326 D38 0.10029 0.00422 0.03049 0.06231 0.09065 0.19095 D39 -2.01330 0.00202 0.02776 0.03054 0.05614 -1.95716 D40 2.02674 0.00257 0.01823 0.02906 0.04491 2.07165 D41 -1.94377 0.00131 0.02963 0.06649 0.09627 -1.84750 D42 2.22582 -0.00089 0.02690 0.03472 0.06176 2.28758 D43 -0.01733 -0.00034 0.01738 0.03324 0.05053 0.03320 D44 -2.03727 -0.00649 0.02379 0.05880 0.08400 -1.95327 D45 -0.01480 -0.00698 0.02623 0.06597 0.09244 0.07764 D46 2.09466 -0.00333 0.02166 0.06651 0.08732 2.18198 D47 -0.16570 -0.00015 -0.08359 -0.18492 -0.26601 -0.43171 D48 1.94101 0.00071 -0.08302 -0.17654 -0.26008 1.68093 D49 -2.23938 0.00008 -0.08356 -0.17624 -0.25912 -2.49850 D50 0.92782 0.00056 -0.02186 -0.01992 -0.04318 0.88464 D51 3.08464 0.00032 -0.02214 -0.01152 -0.03489 3.04976 D52 -1.07868 0.00090 -0.03480 -0.01716 -0.05287 -1.13156 D53 -1.12220 0.00093 -0.01779 -0.01852 -0.03261 -1.15481 D54 1.03462 0.00069 -0.01807 -0.01012 -0.02432 1.01031 D55 -3.12870 0.00127 -0.03072 -0.01577 -0.04230 3.11218 D56 -3.10468 0.00103 -0.01032 -0.01254 -0.02321 -3.12788 D57 -0.94785 0.00079 -0.01060 -0.00415 -0.01492 -0.96276 D58 1.17201 0.00136 -0.02326 -0.00979 -0.03290 1.13911 D59 -0.07779 0.00718 -0.07294 -0.16829 -0.23980 -0.31759 D60 3.04698 -0.03098 -0.07493 -0.17273 -0.24202 2.80496 D61 -1.79260 -0.00812 -0.06654 -0.16993 -0.23254 -2.02514 D62 0.14980 -0.00382 0.09433 0.21412 0.30956 0.45937 D63 -1.23093 -0.00183 -0.16597 -0.23953 -0.40513 -1.63607 D64 2.02290 0.00121 0.08153 0.20921 0.29104 2.31395 D65 1.12306 -0.00062 0.00786 0.00946 0.01747 1.14053 D66 -3.13099 -0.00040 0.00857 0.01053 0.01932 -3.11167 D67 -0.98714 -0.00051 0.00458 0.00748 0.01239 -0.97476 D68 3.13985 0.00014 0.01320 0.00767 0.02042 -3.12292 D69 -1.11421 0.00035 0.01391 0.00873 0.02227 -1.09194 D70 1.02964 0.00024 0.00992 0.00568 0.01533 1.04497 D71 -1.04212 0.00021 0.01053 0.01152 0.02234 -1.01977 D72 0.98702 0.00043 0.01124 0.01259 0.02419 1.01121 D73 3.13086 0.00032 0.00725 0.00953 0.01726 -3.13506 D74 0.04476 -0.00028 0.00056 -0.00183 -0.00137 0.04339 D75 2.14990 -0.00020 -0.00205 -0.00417 -0.00634 2.14357 D76 -2.08549 0.00000 -0.00303 -0.00203 -0.00518 -2.09066 D77 -2.05127 -0.00028 -0.00452 -0.00836 -0.01281 -2.06408 D78 0.05387 -0.00021 -0.00713 -0.01070 -0.01778 0.03609 D79 2.10167 -0.00001 -0.00811 -0.00856 -0.01662 2.08505 D80 2.18390 -0.00019 -0.00371 -0.00197 -0.00571 2.17820 D81 -1.99414 -0.00011 -0.00631 -0.00431 -0.01067 -2.00482 D82 0.05365 0.00009 -0.00730 -0.00217 -0.00951 0.04414 Item Value Threshold Converged? Maximum Force 0.038035 0.000450 NO RMS Force 0.004995 0.000300 NO Maximum Displacement 0.384936 0.001800 NO RMS Displacement 0.075615 0.001200 NO Predicted change in Energy=-5.407924D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991211 -0.734145 -0.291554 2 6 0 -1.984599 -0.080573 0.311313 3 6 0 -2.179666 1.419590 0.429287 4 6 0 -3.538796 1.672296 1.164366 5 6 0 -4.670126 0.975000 0.380198 6 1 0 -1.095643 -0.523849 0.728214 7 1 0 -3.094688 -1.802082 -0.390637 8 8 0 -3.530997 1.005062 2.426397 9 8 0 -5.338805 0.180184 1.379255 10 6 0 -4.102755 0.154888 -0.808567 11 1 0 -4.900655 -0.421889 -1.316784 12 6 0 -3.475481 1.210977 -1.765184 13 1 0 -3.062308 0.702078 -2.655547 14 1 0 -4.250950 1.899921 -2.140938 15 6 0 -2.358774 1.993318 -1.029690 16 6 0 -4.515057 -0.153787 2.470056 17 1 0 -3.853898 -0.440523 3.327176 18 1 0 -5.293813 0.142746 3.274351 19 1 0 -5.500704 1.642201 0.081890 20 1 0 -3.731694 2.743999 1.349970 21 1 0 -1.402916 1.901699 -1.576033 22 1 0 -2.589212 3.071369 -0.992878 23 1 0 -1.341798 1.898462 0.974490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343083 0.000000 3 C 2.411802 1.517385 0.000000 4 C 2.865398 2.493146 1.565706 0.000000 5 C 2.488208 2.886353 2.530308 1.543065 0.000000 6 H 2.162713 1.077285 2.245310 3.313952 3.891606 7 H 1.077504 2.165324 3.448001 3.832306 3.284567 8 O 3.271615 2.836112 2.446708 1.427580 2.342104 9 O 3.023044 3.529758 3.524021 2.347895 1.441173 10 C 1.514336 2.407521 2.613431 2.552066 1.551662 11 H 2.189652 3.357169 3.720697 3.520849 2.210020 12 C 2.487892 2.864031 2.557022 2.966326 2.466886 13 H 2.766993 3.252115 3.287868 3.969899 3.446057 14 H 3.456221 3.882298 3.335714 3.388807 2.717961 15 C 2.895492 2.497863 1.577928 2.511849 2.892595 16 C 3.207087 3.326973 3.477686 2.447956 2.380276 17 H 3.731708 3.566409 3.828947 3.039908 3.369661 18 H 4.334350 4.447512 4.407111 3.141917 3.075346 19 H 3.476209 3.922190 3.346570 2.240924 1.106347 20 H 3.916682 3.479850 2.238416 1.104629 2.224965 21 H 3.334703 2.798183 2.203878 3.482010 3.919218 22 H 3.890423 3.464276 2.217804 2.740952 3.257346 23 H 3.354705 2.183935 1.108417 2.216754 3.504815 6 7 8 9 10 6 H 0.000000 7 H 2.623335 0.000000 8 O 3.339514 4.000764 0.000000 9 O 4.350166 3.478212 2.246130 0.000000 10 C 3.444576 2.240670 3.393331 2.512971 0.000000 11 H 4.320941 2.454424 4.233622 2.796979 1.107972 12 C 3.858794 3.333604 4.197004 3.797632 1.556892 13 H 4.101280 3.376637 5.112497 4.662021 2.189356 14 H 4.905370 4.255035 4.709528 4.066041 2.200526 15 C 3.319918 3.918548 3.780912 4.239228 2.543657 16 C 3.855303 3.594147 1.520924 1.407104 3.318831 17 H 3.790715 4.031423 1.733605 2.526780 4.185787 18 H 4.954977 4.695811 2.137787 1.895999 4.253114 19 H 4.951168 4.227917 3.127683 1.961342 2.226942 20 H 4.244312 4.909414 2.054964 3.026022 3.391232 21 H 3.359651 4.240902 4.620837 5.214266 3.305977 22 H 4.256583 4.936469 4.104635 4.641791 3.290994 23 H 2.447210 4.316274 2.774669 4.369482 3.720514 11 12 13 14 15 11 H 0.000000 12 C 2.213241 0.000000 13 H 2.536751 1.105638 0.000000 14 H 2.547970 1.103261 1.764233 0.000000 15 C 3.518069 1.549208 2.192184 2.196343 0.000000 16 C 3.815851 4.569525 5.395812 5.054575 4.637654 17 H 4.760505 5.366823 6.142078 5.961174 5.209727 18 H 4.642403 5.462999 6.360515 5.787968 5.528457 19 H 2.564530 2.774737 3.784596 2.563059 3.351211 20 H 4.301266 3.481377 4.545512 3.628847 2.848019 21 H 4.207191 2.192807 2.314741 2.903518 1.104785 22 H 4.201254 2.200679 2.932887 2.334888 1.103019 23 H 4.826948 3.539923 4.191498 4.262518 2.249439 16 17 18 19 20 16 C 0.000000 17 H 1.119823 0.000000 18 H 1.158137 1.554461 0.000000 19 H 3.146491 4.193040 3.533125 0.000000 20 H 3.203968 3.750395 3.593045 2.439545 0.000000 21 H 5.502843 5.961105 6.462137 4.428083 3.833297 22 H 5.109053 5.709263 5.839600 3.416786 2.627046 23 H 4.064236 4.161325 4.897991 4.261326 2.562717 21 22 23 21 H 0.000000 22 H 1.765077 0.000000 23 H 2.551257 2.608120 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566280 -0.449267 1.558123 2 6 0 0.644759 0.878348 1.370632 3 6 0 0.779624 1.310009 -0.077793 4 6 0 -0.418345 0.695642 -0.877078 5 6 0 -0.406366 -0.837070 -0.699032 6 1 0 0.592470 1.634640 2.136029 7 1 0 0.373169 -0.955506 2.489490 8 8 0 -1.649842 1.103148 -0.280975 9 8 0 -1.745821 -1.140854 -0.262506 10 6 0 0.700591 -1.275335 0.296067 11 1 0 0.651865 -2.363561 0.498533 12 6 0 2.041243 -0.891217 -0.396044 13 1 0 2.887835 -1.191809 0.248442 14 1 0 2.162862 -1.451001 -1.338931 15 6 0 2.083118 0.635277 -0.657016 16 6 0 -2.386230 -0.058398 0.368451 17 1 0 -2.888409 0.794597 0.892111 18 1 0 -3.370700 -0.164294 -0.232287 19 1 0 -0.381420 -1.409001 -1.645751 20 1 0 -0.433871 1.012755 -1.935097 21 1 0 2.969688 1.082773 -0.172981 22 1 0 2.180450 0.850062 -1.734534 23 1 0 0.793323 2.414067 -0.175029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0440946 1.1498344 1.0480249 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 386.9185420738 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999382 0.034376 0.004606 0.005782 Ang= 4.03 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) = -0.164095130315E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9996 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 0.000059539 0.002128909 0.001693675 2 6 -0.003273847 0.001661421 -0.000847054 3 6 -0.002918630 0.002751952 -0.009276574 4 6 0.007235260 -0.001586990 -0.001097136 5 6 -0.002934815 -0.005924214 -0.006373830 6 1 -0.000045851 -0.000253352 0.000463921 7 1 0.001842225 0.000078976 -0.002232101 8 8 0.001262894 0.010875350 -0.001192798 9 8 0.004819904 -0.043755491 -0.007195717 10 6 0.000515474 0.002784092 0.000287960 11 1 0.000189963 0.000413319 0.001154622 12 6 0.002536905 0.000256162 0.001494118 13 1 -0.000186728 -0.000057585 0.001013398 14 1 0.000141021 -0.000420966 0.000385847 15 6 0.001106640 -0.005560580 0.009996954 16 6 -0.011714028 0.097003790 0.044560244 17 1 0.005222332 -0.058874180 -0.028949113 18 1 -0.001824843 -0.001039237 -0.002915664 19 1 -0.000711367 0.001315979 -0.002766609 20 1 0.001896156 -0.000673370 0.001881373 21 1 -0.000828604 -0.000428459 0.001293175 22 1 -0.000060885 -0.001473622 0.000998510 23 1 -0.002328715 0.000778095 -0.002377202 ------------------------------------------------------------------- Cartesian Forces: Max 0.097003790 RMS 0.016350942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064858362 RMS 0.007642897 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.57D-03 DEPred=-5.41D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.25D-01 DXNew= 5.0454D+00 2.7741D+00 Trust test= 1.22D+00 RLast= 9.25D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00171 0.00382 0.00693 0.00916 Eigenvalues --- 0.01106 0.01447 0.01927 0.02914 0.03395 Eigenvalues --- 0.03815 0.03944 0.04412 0.04624 0.04744 Eigenvalues --- 0.04939 0.05091 0.05165 0.05838 0.06659 Eigenvalues --- 0.07222 0.07695 0.07772 0.07880 0.07996 Eigenvalues --- 0.08366 0.08534 0.09035 0.09288 0.10772 Eigenvalues --- 0.10940 0.12527 0.15703 0.15859 0.16422 Eigenvalues --- 0.17689 0.18312 0.20134 0.20190 0.24948 Eigenvalues --- 0.26041 0.27291 0.28667 0.28894 0.30653 Eigenvalues --- 0.31459 0.31476 0.33214 0.35850 0.36545 Eigenvalues --- 0.37068 0.37174 0.37219 0.37230 0.37230 Eigenvalues --- 0.37233 0.37313 0.37491 0.38229 0.40781 Eigenvalues --- 0.44286 0.56754 34.95046 RFO step: Lambda=-3.87287363D-03 EMin= 1.07962777D-04 Quartic linear search produced a step of 0.44501. Iteration 1 RMS(Cart)= 0.05589296 RMS(Int)= 0.01594035 Iteration 2 RMS(Cart)= 0.01764357 RMS(Int)= 0.00417584 Iteration 3 RMS(Cart)= 0.00081679 RMS(Int)= 0.00400365 Iteration 4 RMS(Cart)= 0.00004571 RMS(Int)= 0.00400346 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00400346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53806 -0.00373 0.01082 0.00329 0.01346 2.55152 R2 2.03619 -0.00005 0.00189 0.00143 0.00331 2.03950 R3 2.86168 -0.00211 -0.00137 -0.00313 -0.00473 2.85695 R4 2.86744 -0.00286 0.00171 -0.00146 -0.00006 2.86738 R5 2.03577 0.00025 0.00107 0.00163 0.00270 2.03847 R6 2.95875 -0.00356 0.00660 -0.00276 0.00384 2.96260 R7 2.98185 -0.01358 0.00959 -0.01557 -0.00501 2.97684 R8 2.09460 -0.00259 -0.00114 -0.00442 -0.00556 2.08905 R9 2.91597 0.00808 0.00227 0.01467 0.01699 2.93297 R10 2.69774 -0.00031 0.00294 0.00136 0.00619 2.70393 R11 2.08745 -0.00067 -0.00069 -0.00226 -0.00294 2.08450 R12 2.72342 0.00190 -0.00293 -0.00343 -0.00738 2.71605 R13 2.93222 -0.00287 0.00045 -0.00361 -0.00406 2.92816 R14 2.09069 0.00207 -0.00365 0.00189 -0.00175 2.08894 R15 2.87413 0.00543 0.00608 0.02479 0.03072 2.90485 R16 2.65904 -0.00583 0.00311 -0.04090 -0.04014 2.61890 R17 2.09376 -0.00088 0.00174 -0.00022 0.00152 2.09528 R18 2.94210 -0.00312 0.00448 -0.00049 0.00439 2.94649 R19 2.08935 -0.00086 -0.00048 -0.00150 -0.00198 2.08738 R20 2.08486 -0.00049 0.00114 0.00070 0.00184 2.08670 R21 2.92758 -0.00247 0.00209 -0.00471 -0.00061 2.92697 R22 2.08774 -0.00132 0.00083 0.00074 0.00157 2.08931 R23 2.08440 -0.00139 -0.00070 -0.00082 -0.00151 2.08289 R24 2.11616 -0.00400 -0.00627 -0.01510 -0.02137 2.09479 R25 2.18856 -0.00106 0.00214 -0.00118 0.00096 2.18952 A1 2.20875 -0.00036 0.00055 -0.00296 -0.00261 2.20614 A2 2.00170 -0.00037 0.00081 0.00058 0.00163 2.00333 A3 2.07143 0.00077 -0.00154 0.00294 0.00128 2.07271 A4 2.00385 0.00100 -0.00067 0.00067 -0.00003 2.00382 A5 2.20425 -0.00061 -0.00049 0.00045 -0.00025 2.20400 A6 2.07464 -0.00037 0.00125 -0.00030 0.00072 2.07537 A7 1.88353 0.00153 -0.00291 -0.00987 -0.01198 1.87156 A8 1.87777 -0.00090 -0.00225 0.00538 0.00297 1.88074 A9 1.94786 0.00051 0.00114 0.00815 0.00871 1.95657 A10 1.85134 0.00153 -0.00049 0.00582 0.00394 1.85528 A11 1.93427 -0.00163 0.00214 -0.00511 -0.00268 1.93159 A12 1.96439 -0.00088 0.00200 -0.00455 -0.00160 1.96280 A13 1.90172 -0.00217 0.00124 -0.00117 -0.00076 1.90096 A14 1.91226 -0.00272 -0.00033 0.00306 0.00962 1.92188 A15 1.96824 -0.00179 0.00074 0.00056 0.00044 1.96868 A16 1.81528 0.00252 0.00481 0.00508 0.00338 1.81865 A17 1.97771 0.00388 -0.00275 0.00868 0.00771 1.98542 A18 1.88165 0.00046 -0.00341 -0.01611 -0.02014 1.86151 A19 1.81019 -0.00112 -0.01423 -0.03696 -0.05689 1.75330 A20 1.93916 -0.00147 0.00072 -0.00316 -0.00202 1.93714 A21 1.99866 0.00161 0.00656 0.00767 0.01586 2.01452 A22 1.99244 0.00226 0.01973 0.03419 0.05596 2.04840 A23 1.74283 0.00009 -0.01288 0.00448 -0.00516 1.73766 A24 1.96783 -0.00102 -0.00090 -0.00573 -0.00810 1.95973 A25 1.95839 -0.00482 -0.01360 -0.02432 -0.05679 1.90160 A26 1.97868 -0.00017 -0.01044 0.00642 -0.03844 1.94024 A27 1.89349 0.00171 0.00313 0.01186 0.01542 1.90891 A28 1.96014 -0.00012 -0.00346 -0.00243 -0.00672 1.95342 A29 1.88838 -0.00209 0.00764 -0.00948 -0.00169 1.88670 A30 1.94253 -0.00100 0.00906 0.00183 0.01132 1.95385 A31 1.83334 -0.00001 -0.01196 -0.00280 -0.01627 1.81707 A32 1.94060 0.00149 -0.00477 0.00097 -0.00261 1.93799 A33 1.91044 -0.00001 0.00400 -0.00231 0.00185 1.91228 A34 1.92801 0.00018 -0.00061 0.00092 0.00052 1.92853 A35 1.91906 -0.00091 0.00083 -0.00012 0.00010 1.91916 A36 1.85024 0.00005 -0.00098 0.00127 0.00018 1.85043 A37 1.92344 -0.00001 -0.00063 -0.00190 -0.00264 1.92081 A38 1.93158 0.00075 -0.00257 0.00212 -0.00001 1.93157 A39 1.91471 0.00233 0.00110 0.00446 0.00552 1.92023 A40 1.90592 -0.00107 -0.00262 0.00013 -0.00244 1.90348 A41 1.92647 -0.00134 0.00000 -0.00316 -0.00320 1.92327 A42 1.92517 -0.00075 0.00052 0.00096 0.00122 1.92639 A43 1.93779 -0.00004 0.00144 -0.00287 -0.00115 1.93664 A44 1.85283 0.00076 -0.00056 0.00034 -0.00023 1.85260 A45 1.74739 0.00752 -0.01149 -0.03021 -0.05560 1.69180 A46 1.40510 0.02502 0.01774 0.03538 0.06643 1.47153 A47 1.83373 0.00301 -0.00680 -0.01040 -0.01678 1.81695 A48 3.11989 -0.06486 -0.00220 -0.00510 -0.00443 3.11546 A49 1.65484 0.01545 0.00177 -0.01500 -0.01400 1.64084 A50 1.50176 0.02940 -0.00251 0.01663 0.00754 1.50930 D1 -3.03160 -0.00172 0.02488 -0.05853 -0.03280 -3.06440 D2 0.07758 -0.00082 0.02786 -0.02818 -0.00012 0.07746 D3 0.05393 -0.00076 0.02063 -0.04653 -0.02569 0.02824 D4 -3.12007 0.00013 0.02361 -0.01618 0.00699 -3.11308 D5 -1.00836 -0.00005 -0.00910 0.03225 0.02474 -0.98362 D6 3.12025 0.00008 -0.02051 0.02309 0.00374 3.12399 D7 0.97175 -0.00026 -0.01761 0.03014 0.01259 0.98434 D8 2.08190 0.00079 -0.01293 0.04303 0.03113 2.11304 D9 -0.07267 0.00092 -0.02435 0.03388 0.01013 -0.06254 D10 -2.22117 0.00058 -0.02145 0.04093 0.01898 -2.20219 D11 0.96691 0.00175 -0.01389 0.03623 0.02108 0.98799 D12 -1.02389 -0.00033 -0.01074 0.03166 0.02093 -1.00295 D13 3.09622 0.00107 -0.01245 0.02838 0.01515 3.11137 D14 -2.14485 0.00094 -0.01660 0.00828 -0.00900 -2.15385 D15 2.14753 -0.00114 -0.01345 0.00371 -0.00914 2.13839 D16 -0.01554 0.00025 -0.01515 0.00043 -0.01492 -0.03046 D17 -0.99235 0.00033 -0.01560 -0.01049 -0.02492 -1.01727 D18 0.98312 0.00072 -0.00943 -0.00348 -0.01622 0.96690 D19 3.07894 -0.00175 -0.01350 -0.02140 -0.03481 3.04414 D20 1.01594 0.00076 -0.01982 -0.00607 -0.02521 0.99074 D21 2.99141 0.00115 -0.01365 0.00094 -0.01651 2.97490 D22 -1.19595 -0.00132 -0.01772 -0.01698 -0.03510 -1.23105 D23 -3.13002 -0.00029 -0.01645 -0.01091 -0.02622 3.12694 D24 -1.15456 0.00010 -0.01028 -0.00390 -0.01752 -1.17208 D25 0.94127 -0.00237 -0.01435 -0.02182 -0.03611 0.90515 D26 0.91760 0.00030 -0.00003 0.00237 0.00204 0.91965 D27 -1.19423 0.00045 0.00028 -0.00166 -0.00136 -1.19559 D28 3.05839 0.00093 0.00250 -0.00035 0.00216 3.06055 D29 -1.09461 -0.00178 0.00462 0.00835 0.01250 -1.08211 D30 3.07674 -0.00163 0.00493 0.00432 0.00910 3.08584 D31 1.04617 -0.00115 0.00715 0.00564 0.01262 1.05879 D32 3.07061 -0.00026 0.00113 0.01349 0.01414 3.08475 D33 0.95878 -0.00011 0.00145 0.00946 0.01074 0.96951 D34 -1.07180 0.00037 0.00367 0.01078 0.01426 -1.05754 D35 2.22922 0.00110 0.04294 0.02146 0.06379 2.29301 D36 0.08111 -0.00013 0.02758 0.00499 0.03284 0.11395 D37 -2.17326 0.00122 0.02258 0.00919 0.03220 -2.14106 D38 0.19095 0.00393 0.04034 0.01586 0.05132 0.24227 D39 -1.95716 0.00270 0.02498 -0.00061 0.02037 -1.93679 D40 2.07165 0.00405 0.01999 0.00360 0.01972 2.09137 D41 -1.84750 -0.00009 0.04284 0.02774 0.06956 -1.77794 D42 2.28758 -0.00132 0.02748 0.01127 0.03861 2.32619 D43 0.03320 0.00004 0.02249 0.01548 0.03797 0.07117 D44 -1.95327 -0.00810 0.03738 0.07375 0.11101 -1.84225 D45 0.07764 -0.01053 0.04114 0.07644 0.11635 0.19399 D46 2.18198 -0.00452 0.03886 0.08139 0.11736 2.29934 D47 -0.43171 0.00392 -0.11838 -0.12683 -0.24067 -0.67238 D48 1.68093 0.00263 -0.11574 -0.13651 -0.25235 1.42858 D49 -2.49850 0.00252 -0.11531 -0.12460 -0.23826 -2.73676 D50 0.88464 -0.00023 -0.01921 -0.00861 -0.02946 0.85518 D51 3.04976 0.00015 -0.01553 -0.00219 -0.01925 3.03050 D52 -1.13156 0.00139 -0.02353 -0.00175 -0.02629 -1.15784 D53 -1.15481 0.00073 -0.01451 0.01831 0.00855 -1.14626 D54 1.01031 0.00111 -0.01082 0.02473 0.01876 1.02906 D55 3.11218 0.00235 -0.01883 0.02518 0.01173 3.12390 D56 -3.12788 -0.00017 -0.01033 -0.00568 -0.01626 3.13905 D57 -0.96276 0.00021 -0.00664 0.00074 -0.00605 -0.96881 D58 1.13911 0.00146 -0.01464 0.00119 -0.01308 1.12603 D59 -0.31759 0.01134 -0.10671 -0.14317 -0.24727 -0.56486 D60 2.80496 -0.04557 -0.10770 -0.14600 -0.24283 2.56213 D61 -2.02514 -0.00789 -0.10348 -0.11608 -0.21393 -2.23908 D62 0.45937 -0.00792 0.13776 0.16825 0.30632 0.76569 D63 -1.63607 -0.00091 -0.18029 0.02945 -0.15025 -1.78631 D64 2.31395 -0.00053 0.12952 0.15021 0.27997 2.59392 D65 1.14053 -0.00054 0.00777 -0.00237 0.00551 1.14604 D66 -3.11167 -0.00039 0.00860 -0.00166 0.00713 -3.10454 D67 -0.97476 0.00006 0.00551 0.00154 0.00753 -0.96722 D68 -3.12292 0.00046 0.00909 0.00553 0.01440 -3.10853 D69 -1.09194 0.00062 0.00991 0.00624 0.01602 -1.07592 D70 1.04497 0.00107 0.00682 0.00944 0.01642 1.06139 D71 -1.01977 0.00006 0.00994 0.00656 0.01676 -1.00301 D72 1.01121 0.00022 0.01077 0.00726 0.01838 1.02959 D73 -3.13506 0.00067 0.00768 0.01046 0.01879 -3.11628 D74 0.04339 -0.00020 -0.00061 -0.01053 -0.01122 0.03218 D75 2.14357 -0.00052 -0.00282 -0.00691 -0.00993 2.13363 D76 -2.09066 -0.00007 -0.00230 -0.00766 -0.01016 -2.10082 D77 -2.06408 0.00042 -0.00570 -0.00636 -0.01189 -2.07597 D78 0.03609 0.00010 -0.00791 -0.00274 -0.01060 0.02549 D79 2.08505 0.00055 -0.00739 -0.00349 -0.01083 2.07422 D80 2.17820 -0.00009 -0.00254 -0.00804 -0.01050 2.16769 D81 -2.00482 -0.00041 -0.00475 -0.00442 -0.00922 -2.01404 D82 0.04414 0.00004 -0.00423 -0.00516 -0.00945 0.03469 Item Value Threshold Converged? Maximum Force 0.064858 0.000450 NO RMS Force 0.007643 0.000300 NO Maximum Displacement 0.444394 0.001800 NO RMS Displacement 0.071986 0.001200 NO Predicted change in Energy=-4.036017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014257 -0.725640 -0.234242 2 6 0 -2.008865 -0.062042 0.375584 3 6 0 -2.187392 1.443329 0.441531 4 6 0 -3.550637 1.718087 1.165327 5 6 0 -4.690276 1.024883 0.371869 6 1 0 -1.121408 -0.501183 0.803601 7 1 0 -3.112286 -1.796566 -0.325376 8 8 0 -3.568786 1.072436 2.442103 9 8 0 -5.374810 0.346066 1.437873 10 6 0 -4.118059 0.154449 -0.775260 11 1 0 -4.908353 -0.436439 -1.280894 12 6 0 -3.478912 1.186925 -1.753341 13 1 0 -3.068265 0.658731 -2.632264 14 1 0 -4.247674 1.876651 -2.143997 15 6 0 -2.355092 1.972316 -1.032765 16 6 0 -4.478303 -0.164290 2.363304 17 1 0 -3.764888 -0.598837 3.092013 18 1 0 -5.204267 -0.038299 3.257488 19 1 0 -5.502129 1.691353 0.027390 20 1 0 -3.727336 2.790963 1.351016 21 1 0 -1.396424 1.852952 -1.570442 22 1 0 -2.570757 3.053214 -1.026967 23 1 0 -1.355369 1.937885 0.975601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350208 0.000000 3 C 2.417603 1.517355 0.000000 4 C 2.866758 2.483871 1.567740 0.000000 5 C 2.498148 2.893335 2.538578 1.552058 0.000000 6 H 2.170340 1.078713 2.246897 3.310160 3.905392 7 H 1.079257 2.171970 3.455502 3.842803 3.307080 8 O 3.271606 2.826817 2.459289 1.430857 2.354967 9 O 3.084921 3.553111 3.515156 2.298768 1.437270 10 C 1.511832 2.412469 2.620928 2.555936 1.549513 11 H 2.183282 3.360227 3.728794 3.531201 2.216900 12 C 2.486257 2.872852 2.559537 2.967475 2.451567 13 H 2.769460 3.269402 3.292377 3.971979 3.433628 14 H 3.455489 3.888327 3.334289 3.385651 2.692765 15 C 2.889828 2.498386 1.575277 2.515069 2.885084 16 C 3.034105 3.171689 3.394986 2.416414 2.329137 17 H 3.412257 3.278833 3.699188 3.020953 3.300302 18 H 4.178608 4.303084 4.384788 3.193199 3.117906 19 H 3.478479 3.924096 3.349702 2.259190 1.105420 20 H 3.922757 3.470483 2.239354 1.103071 2.237190 21 H 3.324447 2.798089 2.200331 3.484717 3.912509 22 H 3.886495 3.462325 2.212506 2.747523 3.250112 23 H 3.363034 2.187873 1.105477 2.214386 3.509938 6 7 8 9 10 6 H 0.000000 7 H 2.629867 0.000000 8 O 3.339255 4.012294 0.000000 9 O 4.383099 3.580354 2.190392 0.000000 10 C 3.450010 2.240633 3.390549 2.552273 0.000000 11 H 4.323224 2.447206 4.234602 2.867332 1.108774 12 C 3.865940 3.327870 4.197969 3.805959 1.559217 13 H 4.115923 3.369296 5.115748 4.688702 2.191993 14 H 4.910801 4.253118 4.705312 4.054987 2.203683 15 C 3.318496 3.908736 3.789136 4.226990 2.545388 16 C 3.716842 3.429187 1.537180 1.385861 3.175209 17 H 3.497763 3.679536 1.803882 2.494167 3.955751 18 H 4.785975 4.506084 2.138547 1.867570 4.180915 19 H 4.959882 4.242802 3.154633 1.953323 2.218551 20 H 4.234236 4.922804 2.041800 2.949447 3.409533 21 H 3.354649 4.220587 4.629134 5.210395 3.305226 22 H 4.252685 4.930096 4.117522 4.611594 3.295502 23 H 2.456293 4.327288 2.792641 4.347815 3.725401 11 12 13 14 15 11 H 0.000000 12 C 2.214005 0.000000 13 H 2.532099 1.104592 0.000000 14 H 2.555744 1.104233 1.764296 0.000000 15 C 3.518922 1.548884 2.189182 2.196783 0.000000 16 C 3.679563 4.446497 5.255594 4.953220 4.539427 17 H 4.522853 5.171864 5.902042 5.811791 5.060844 18 H 4.565413 5.439341 6.303771 5.810175 5.528711 19 H 2.567426 2.742054 3.750168 2.514540 3.332674 20 H 4.328727 3.503097 4.565885 3.649908 2.869782 21 H 4.202237 2.194037 2.312721 2.908463 1.105616 22 H 4.207911 2.198954 2.925413 2.333261 1.102218 23 H 4.832482 3.538432 4.193678 4.254535 2.243694 16 17 18 19 20 16 C 0.000000 17 H 1.108517 0.000000 18 H 1.158646 1.553511 0.000000 19 H 3.154065 4.201772 3.676132 0.000000 20 H 3.212818 3.810935 3.717618 2.472047 0.000000 21 H 5.389026 5.775757 6.433148 4.408627 3.853301 22 H 5.048267 5.632887 5.903336 3.399893 2.657302 23 H 4.012179 4.089002 4.891454 4.260927 2.548511 21 22 23 21 H 0.000000 22 H 1.764951 0.000000 23 H 2.547790 2.594495 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534702 -0.391749 1.574672 2 6 0 0.608289 0.934740 1.333687 3 6 0 0.779500 1.307961 -0.127052 4 6 0 -0.416748 0.668475 -0.913092 5 6 0 -0.399766 -0.867760 -0.692689 6 1 0 0.557119 1.721119 2.070309 7 1 0 0.347398 -0.859953 2.528873 8 8 0 -1.660430 1.090814 -0.345434 9 8 0 -1.775352 -1.096561 -0.344607 10 6 0 0.674666 -1.267058 0.349975 11 1 0 0.625224 -2.345234 0.603887 12 6 0 2.026360 -0.916801 -0.343856 13 1 0 2.865387 -1.200494 0.316201 14 1 0 2.151629 -1.508778 -1.267545 15 6 0 2.084015 0.599571 -0.654233 16 6 0 -2.266436 -0.074858 0.452620 17 1 0 -2.656418 0.725169 1.113436 18 1 0 -3.346839 -0.165287 0.043948 19 1 0 -0.339007 -1.478448 -1.612103 20 1 0 -0.437240 0.964781 -1.975424 21 1 0 2.965236 1.058501 -0.169239 22 1 0 2.202518 0.776469 -1.735691 23 1 0 0.803756 2.403019 -0.276510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0336376 1.1644851 1.0695467 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 387.7888104272 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.014558 0.001082 0.001729 Ang= 1.68 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) = -0.191495942604E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9995 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 0.006685580 0.005019966 0.006878063 2 6 -0.006874609 -0.002024955 -0.007544457 3 6 -0.006586338 0.000192221 -0.007638130 4 6 0.011359528 0.000092920 -0.001299854 5 6 -0.004410809 0.002863603 -0.007578381 6 1 -0.001291190 -0.000104910 0.000469516 7 1 0.001930554 0.001285207 -0.001559688 8 8 0.005038643 0.007982721 0.000347853 9 8 -0.002053452 -0.050641122 -0.026925278 10 6 0.000136316 0.003135082 -0.000618087 11 1 -0.000193295 0.001201835 0.001652897 12 6 0.002798201 -0.000082388 0.001290228 13 1 -0.000238267 -0.000428337 0.000652973 14 1 0.000437046 -0.000771281 0.000567902 15 6 0.001564401 -0.004993807 0.009466798 16 6 -0.012351986 0.082294230 0.074658136 17 1 0.005630918 -0.046981255 -0.040890928 18 1 -0.000776411 -0.000161536 -0.000089152 19 1 0.000416634 0.003019907 -0.002989239 20 1 0.001220027 -0.000337271 0.000875696 21 1 -0.001218405 -0.000364678 0.001157945 22 1 -0.000221769 -0.000853461 0.000916309 23 1 -0.001001316 0.000657312 -0.001801122 ------------------------------------------------------------------- Cartesian Forces: Max 0.082294230 RMS 0.017244490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067740478 RMS 0.007628702 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.74D-03 DEPred=-4.04D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 5.0454D+00 2.3993D+00 Trust test= 6.79D-01 RLast= 8.00D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00380 0.00690 0.00872 0.01000 Eigenvalues --- 0.01095 0.01451 0.01916 0.02925 0.03385 Eigenvalues --- 0.03905 0.03918 0.04349 0.04671 0.04802 Eigenvalues --- 0.04952 0.05087 0.05140 0.05739 0.06719 Eigenvalues --- 0.07364 0.07555 0.07751 0.07875 0.07996 Eigenvalues --- 0.08100 0.08573 0.08946 0.09296 0.10200 Eigenvalues --- 0.10639 0.12304 0.15614 0.15799 0.16140 Eigenvalues --- 0.16989 0.18255 0.19489 0.20030 0.24588 Eigenvalues --- 0.25110 0.26953 0.27867 0.28686 0.29644 Eigenvalues --- 0.31459 0.31481 0.32953 0.34942 0.36415 Eigenvalues --- 0.36967 0.37082 0.37169 0.37229 0.37230 Eigenvalues --- 0.37234 0.37262 0.37279 0.37913 0.39529 Eigenvalues --- 0.42259 0.52935 22.39333 RFO step: Lambda=-2.38609338D-03 EMin= 2.05123825D-04 Quartic linear search produced a step of -0.17920. Iteration 1 RMS(Cart)= 0.02071717 RMS(Int)= 0.00260478 Iteration 2 RMS(Cart)= 0.00037872 RMS(Int)= 0.00045353 Iteration 3 RMS(Cart)= 0.00000423 RMS(Int)= 0.00044590 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00044590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55152 -0.01132 -0.00241 0.00020 -0.00210 2.54943 R2 2.03950 -0.00132 -0.00059 0.00132 0.00072 2.04022 R3 2.85695 -0.00055 0.00085 0.00004 0.00094 2.85789 R4 2.86738 -0.00298 0.00001 -0.00759 -0.00753 2.85985 R5 2.03847 -0.00083 -0.00048 0.00239 0.00191 2.04038 R6 2.96260 -0.00458 -0.00069 -0.01280 -0.01352 2.94908 R7 2.97684 -0.01264 0.00090 -0.03413 -0.03337 2.94347 R8 2.08905 -0.00133 0.00100 -0.00502 -0.00402 2.08503 R9 2.93297 0.01281 -0.00305 0.02093 0.01776 2.95073 R10 2.70393 0.00378 -0.00111 0.00551 0.00409 2.70802 R11 2.08450 -0.00038 0.00053 -0.00319 -0.00266 2.08185 R12 2.71605 0.00908 0.00132 0.00676 0.00826 2.72431 R13 2.92816 -0.00283 0.00073 -0.00719 -0.00636 2.92180 R14 2.08894 0.00245 0.00031 0.00351 0.00382 2.09276 R15 2.90485 0.00438 -0.00550 0.01545 0.00998 2.91483 R16 2.61890 0.00142 0.00719 0.02992 0.03745 2.65635 R17 2.09528 -0.00126 -0.00027 -0.00218 -0.00246 2.09282 R18 2.94649 -0.00374 -0.00079 -0.00427 -0.00506 2.94143 R19 2.08738 -0.00040 0.00035 -0.00108 -0.00073 2.08665 R20 2.08670 -0.00099 -0.00033 -0.00167 -0.00200 2.08470 R21 2.92697 -0.00333 0.00011 -0.00404 -0.00416 2.92281 R22 2.08931 -0.00158 -0.00028 -0.00210 -0.00238 2.08693 R23 2.08289 -0.00079 0.00027 -0.00124 -0.00096 2.08193 R24 2.09479 -0.00484 0.00383 -0.01639 -0.01256 2.08223 R25 2.18952 0.00040 -0.00017 -0.00305 -0.00322 2.18631 A1 2.20614 -0.00110 0.00047 -0.00613 -0.00566 2.20048 A2 2.00333 0.00070 -0.00029 -0.00044 -0.00084 2.00249 A3 2.07271 0.00046 -0.00023 0.00726 0.00704 2.07975 A4 2.00382 0.00166 0.00001 -0.00075 -0.00079 2.00303 A5 2.20400 -0.00122 0.00005 -0.00081 -0.00070 2.20329 A6 2.07537 -0.00044 -0.00013 0.00156 0.00149 2.07686 A7 1.87156 0.00155 0.00215 0.00899 0.01099 1.88255 A8 1.88074 -0.00180 -0.00053 -0.00455 -0.00506 1.87567 A9 1.95657 0.00091 -0.00156 0.01361 0.01207 1.96865 A10 1.85528 0.00302 -0.00071 0.00021 -0.00039 1.85489 A11 1.93159 -0.00214 0.00048 -0.00256 -0.00221 1.92937 A12 1.96280 -0.00129 0.00029 -0.01534 -0.01515 1.94765 A13 1.90096 -0.00249 0.00014 0.00443 0.00465 1.90561 A14 1.92188 -0.00378 -0.00172 0.00505 0.00258 1.92446 A15 1.96868 -0.00066 -0.00008 -0.00480 -0.00482 1.96386 A16 1.81865 0.00454 -0.00060 0.01325 0.01317 1.83183 A17 1.98542 0.00267 -0.00138 0.00751 0.00596 1.99138 A18 1.86151 -0.00005 0.00361 -0.02453 -0.02090 1.84062 A19 1.75330 0.00235 0.01019 -0.01120 -0.00068 1.75261 A20 1.93714 -0.00366 0.00036 -0.01114 -0.01096 1.92618 A21 2.01452 0.00273 -0.00284 0.00472 0.00150 2.01602 A22 2.04840 -0.00102 -0.01003 -0.00267 -0.01290 2.03550 A23 1.73766 0.00080 0.00093 0.03402 0.03463 1.77229 A24 1.95973 -0.00037 0.00145 -0.00936 -0.00767 1.95206 A25 1.90160 -0.00739 0.01018 -0.01525 -0.00319 1.89840 A26 1.94024 -0.00696 0.00689 0.00238 0.01303 1.95328 A27 1.90891 0.00168 -0.00276 0.01191 0.00908 1.91799 A28 1.95342 0.00096 0.00120 0.00011 0.00149 1.95491 A29 1.88670 -0.00309 0.00030 -0.01508 -0.01481 1.87189 A30 1.95385 -0.00245 -0.00203 -0.01176 -0.01385 1.94000 A31 1.81707 0.00192 0.00291 0.00523 0.00838 1.82546 A32 1.93799 0.00100 0.00047 0.00982 0.01016 1.94815 A33 1.91228 0.00011 -0.00033 -0.00377 -0.00412 1.90816 A34 1.92853 -0.00002 -0.00009 -0.00153 -0.00166 1.92687 A35 1.91916 -0.00110 -0.00002 -0.00213 -0.00206 1.91710 A36 1.85043 0.00000 -0.00003 0.00310 0.00308 1.85350 A37 1.92081 -0.00003 0.00047 0.00342 0.00391 1.92471 A38 1.93157 0.00109 0.00000 0.00107 0.00099 1.93256 A39 1.92023 0.00191 -0.00099 0.00599 0.00496 1.92519 A40 1.90348 -0.00098 0.00044 -0.00491 -0.00448 1.89899 A41 1.92327 -0.00093 0.00057 -0.00871 -0.00812 1.91515 A42 1.92639 -0.00103 -0.00022 0.00283 0.00269 1.92908 A43 1.93664 0.00026 0.00021 0.00009 0.00026 1.93690 A44 1.85260 0.00068 0.00004 0.00443 0.00444 1.85704 A45 1.69180 0.01625 0.00996 -0.01275 -0.00069 1.69111 A46 1.47153 0.03997 -0.01190 0.01922 0.00596 1.47749 A47 1.81695 0.00355 0.00301 0.00458 0.00770 1.82465 A48 3.11546 -0.06774 0.00079 -0.00291 -0.00308 3.11238 A49 1.64084 0.00823 0.00251 -0.01235 -0.01004 1.63080 A50 1.50930 0.01406 -0.00135 0.00637 0.00527 1.51456 D1 -3.06440 -0.00138 0.00588 -0.03409 -0.02827 -3.09267 D2 0.07746 -0.00109 0.00002 -0.03238 -0.03233 0.04513 D3 0.02824 0.00007 0.00460 -0.01697 -0.01242 0.01582 D4 -3.11308 0.00037 -0.00125 -0.01526 -0.01648 -3.12956 D5 -0.98362 -0.00170 -0.00443 0.00980 0.00517 -0.97845 D6 3.12399 -0.00045 -0.00067 0.01616 0.01533 3.13933 D7 0.98434 -0.00021 -0.00226 0.01410 0.01178 0.99612 D8 2.11304 -0.00041 -0.00558 0.02513 0.01948 2.13251 D9 -0.06254 0.00083 -0.00182 0.03149 0.02964 -0.03290 D10 -2.20219 0.00108 -0.00340 0.02942 0.02608 -2.17610 D11 0.98799 0.00210 -0.00378 0.00535 0.00165 0.98963 D12 -1.00295 -0.00127 -0.00375 0.00292 -0.00081 -1.00376 D13 3.11137 0.00104 -0.00272 0.01655 0.01403 3.12540 D14 -2.15385 0.00183 0.00161 0.00378 0.00539 -2.14846 D15 2.13839 -0.00154 0.00164 0.00134 0.00293 2.14133 D16 -0.03046 0.00077 0.00267 0.01498 0.01777 -0.01270 D17 -1.01727 0.00014 0.00447 0.01114 0.01556 -1.00171 D18 0.96690 0.00216 0.00291 0.03207 0.03532 1.00222 D19 3.04414 -0.00092 0.00624 0.00135 0.00765 3.05178 D20 0.99074 0.00024 0.00452 0.01022 0.01471 1.00545 D21 2.97490 0.00226 0.00296 0.03115 0.03448 3.00938 D22 -1.23105 -0.00082 0.00629 0.00043 0.00680 -1.22424 D23 3.12694 -0.00067 0.00470 -0.00985 -0.00520 3.12173 D24 -1.17208 0.00134 0.00314 0.01108 0.01456 -1.15752 D25 0.90515 -0.00173 0.00647 -0.01964 -0.01311 0.89204 D26 0.91965 0.00009 -0.00037 0.00913 0.00879 0.92844 D27 -1.19559 0.00079 0.00024 0.00501 0.00523 -1.19036 D28 3.06055 0.00107 -0.00039 0.00743 0.00700 3.06755 D29 -1.08211 -0.00231 -0.00224 0.00083 -0.00128 -1.08339 D30 3.08584 -0.00161 -0.00163 -0.00329 -0.00484 3.08100 D31 1.05879 -0.00133 -0.00226 -0.00086 -0.00307 1.05572 D32 3.08475 -0.00090 -0.00253 0.01294 0.01052 3.09526 D33 0.96951 -0.00020 -0.00192 0.00883 0.00696 0.97647 D34 -1.05754 0.00008 -0.00256 0.01125 0.00873 -1.04881 D35 2.29301 -0.00146 -0.01143 -0.02993 -0.04128 2.25173 D36 0.11395 0.00015 -0.00588 -0.01463 -0.02051 0.09344 D37 -2.14106 0.00165 -0.00577 0.00477 -0.00104 -2.14210 D38 0.24227 0.00171 -0.00920 -0.04468 -0.05344 0.18882 D39 -1.93679 0.00331 -0.00365 -0.02938 -0.03267 -1.96947 D40 2.09137 0.00481 -0.00353 -0.00997 -0.01320 2.07817 D41 -1.77794 -0.00233 -0.01247 -0.02707 -0.03938 -1.81732 D42 2.32619 -0.00072 -0.00692 -0.01177 -0.01861 2.30758 D43 0.07117 0.00078 -0.00680 0.00763 0.00086 0.07203 D44 -1.84225 -0.00632 -0.01989 0.05034 0.03076 -1.81149 D45 0.19399 -0.00854 -0.02085 0.06497 0.04463 0.23862 D46 2.29934 -0.00325 -0.02103 0.06860 0.04799 2.34733 D47 -0.67238 0.01005 0.04313 0.00999 0.05244 -0.61994 D48 1.42858 0.00664 0.04522 -0.01312 0.03198 1.46056 D49 -2.73676 0.00624 0.04270 -0.00196 0.04027 -2.69649 D50 0.85518 -0.00087 0.00528 0.00517 0.01062 0.86580 D51 3.03050 -0.00013 0.00345 0.00574 0.00935 3.03986 D52 -1.15784 0.00096 0.00471 0.01455 0.01931 -1.13853 D53 -1.14626 -0.00053 -0.00153 0.02986 0.02777 -1.11849 D54 1.02906 0.00021 -0.00336 0.03043 0.02650 1.05557 D55 3.12390 0.00130 -0.00210 0.03924 0.03646 -3.12282 D56 3.13905 -0.00061 0.00291 -0.00610 -0.00315 3.13589 D57 -0.96881 0.00013 0.00108 -0.00553 -0.00442 -0.97324 D58 1.12603 0.00122 0.00234 0.00328 0.00553 1.13156 D59 -0.56486 0.00834 0.04431 -0.05470 -0.01075 -0.57561 D60 2.56213 -0.02967 0.04351 -0.05020 -0.00736 2.55477 D61 -2.23908 -0.00507 0.03834 -0.03913 -0.00123 -2.24031 D62 0.76569 -0.00943 -0.05489 0.03152 -0.02360 0.74209 D63 -1.78631 0.00079 0.02692 -0.24770 -0.22081 -2.00712 D64 2.59392 -0.00294 -0.05017 0.03304 -0.01730 2.57662 D65 1.14604 -0.00036 -0.00099 -0.00305 -0.00401 1.14203 D66 -3.10454 -0.00031 -0.00128 -0.00241 -0.00368 -3.10822 D67 -0.96722 0.00031 -0.00135 -0.00352 -0.00492 -0.97215 D68 -3.10853 0.00113 -0.00258 0.00644 0.00381 -3.10472 D69 -1.07592 0.00119 -0.00287 0.00708 0.00414 -1.07178 D70 1.06139 0.00180 -0.00294 0.00596 0.00290 1.06429 D71 -1.00301 -0.00012 -0.00300 0.00065 -0.00235 -1.00536 D72 1.02959 -0.00006 -0.00329 0.00129 -0.00201 1.02758 D73 -3.11628 0.00055 -0.00337 0.00017 -0.00326 -3.11953 D74 0.03218 0.00030 0.00201 -0.00367 -0.00165 0.03052 D75 2.13363 -0.00035 0.00178 -0.00411 -0.00230 2.13134 D76 -2.10082 0.00000 0.00182 0.00319 0.00506 -2.09577 D77 -2.07597 0.00089 0.00213 0.00019 0.00229 -2.07367 D78 0.02549 0.00024 0.00190 -0.00025 0.00165 0.02714 D79 2.07422 0.00059 0.00194 0.00705 0.00900 2.08322 D80 2.16769 0.00026 0.00188 -0.00634 -0.00448 2.16322 D81 -2.01404 -0.00039 0.00165 -0.00677 -0.00512 -2.01915 D82 0.03469 -0.00004 0.00169 0.00053 0.00223 0.03692 Item Value Threshold Converged? Maximum Force 0.067740 0.000450 NO RMS Force 0.007629 0.000300 NO Maximum Displacement 0.093165 0.001800 NO RMS Displacement 0.020650 0.001200 NO Predicted change in Energy=-1.354856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020714 -0.724430 -0.256243 2 6 0 -2.020818 -0.066799 0.366490 3 6 0 -2.199536 1.434088 0.441842 4 6 0 -3.558802 1.719160 1.153569 5 6 0 -4.708649 1.017925 0.363461 6 1 0 -1.138310 -0.511297 0.801689 7 1 0 -3.100969 -1.794549 -0.374676 8 8 0 -3.576943 1.110695 2.450873 9 8 0 -5.363988 0.307131 1.432869 10 6 0 -4.127534 0.160493 -0.784446 11 1 0 -4.921828 -0.424308 -1.288038 12 6 0 -3.473503 1.190545 -1.750906 13 1 0 -3.062594 0.659482 -2.627491 14 1 0 -4.233918 1.887556 -2.141985 15 6 0 -2.351301 1.960665 -1.016189 16 6 0 -4.447619 -0.161099 2.390452 17 1 0 -3.737052 -0.558320 3.133033 18 1 0 -5.195290 -0.043201 3.265441 19 1 0 -5.519841 1.684013 0.010297 20 1 0 -3.725091 2.793678 1.330835 21 1 0 -1.388023 1.836127 -1.541722 22 1 0 -2.559881 3.042344 -1.001149 23 1 0 -1.372341 1.937045 0.971147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349098 0.000000 3 C 2.412645 1.513367 0.000000 4 C 2.871975 2.484861 1.560584 0.000000 5 C 2.503789 2.898459 2.544598 1.561457 0.000000 6 H 2.169814 1.079722 2.245043 3.310217 3.908694 7 H 1.079639 2.168218 3.450127 3.858923 3.322572 8 O 3.317462 2.855288 2.457242 1.433024 2.376269 9 O 3.067272 3.528991 3.502274 2.308795 1.441643 10 C 1.512329 2.411341 2.615914 2.551235 1.546148 11 H 2.183783 3.358740 3.722499 3.523314 2.202936 12 C 2.471065 2.859120 2.547636 2.953419 2.454777 13 H 2.745866 3.252184 3.281111 3.957973 3.432749 14 H 3.442435 3.874243 3.319714 3.368206 2.694232 15 C 2.869733 2.476213 1.557617 2.494841 2.889512 16 C 3.059149 3.161436 3.375734 2.419763 2.359434 17 H 3.468130 3.292539 3.684583 3.022742 3.331528 18 H 4.194653 4.299040 4.373744 3.200627 3.127987 19 H 3.480988 3.928788 3.357547 2.270238 1.107443 20 H 3.923271 3.466531 2.228477 1.101665 2.248666 21 H 3.297664 2.768182 2.180531 3.462738 3.914809 22 H 3.867278 3.439156 2.190561 2.718725 3.252327 23 H 3.362598 2.191238 1.103350 2.204849 3.513547 6 7 8 9 10 6 H 0.000000 7 H 2.623471 0.000000 8 O 3.361190 4.080529 0.000000 9 O 4.350238 3.578482 2.208070 0.000000 10 C 3.450013 2.245870 3.416624 2.542992 0.000000 11 H 4.323140 2.455060 4.259625 2.851990 1.107475 12 C 3.855533 3.308107 4.203810 3.806676 1.556538 13 H 4.102788 3.331503 5.124249 4.680501 2.186299 14 H 4.899235 4.238496 4.704197 4.068708 2.199313 15 C 3.299489 3.882676 3.774277 4.219994 2.539553 16 C 3.687592 3.482464 1.542461 1.405680 3.207156 17 H 3.491537 3.773179 1.810135 2.507286 4.001975 18 H 4.769516 4.550149 2.148033 1.873369 4.193230 19 H 4.964223 4.254355 3.171744 1.985902 2.211617 20 H 4.230165 4.934584 2.027034 2.979818 3.401476 21 H 3.326309 4.180668 4.610687 5.195606 3.299415 22 H 4.230775 4.907216 4.084377 4.611817 3.287790 23 H 2.465333 4.327145 2.780775 4.336249 3.718781 11 12 13 14 15 11 H 0.000000 12 C 2.218027 0.000000 13 H 2.534855 1.104208 0.000000 14 H 2.558742 1.103176 1.765186 0.000000 15 C 3.517045 1.546684 2.189819 2.194768 0.000000 16 C 3.718258 4.463932 5.269857 4.978518 4.527873 17 H 4.579031 5.194309 5.926345 5.835666 5.047934 18 H 4.577575 5.445220 6.306251 5.821711 5.516893 19 H 2.547216 2.744603 3.747753 2.515422 3.342134 20 H 4.318114 3.482881 4.545551 3.624974 2.844246 21 H 4.202583 2.193117 2.316803 2.908965 1.104354 22 H 4.204613 2.196816 2.928435 2.331832 1.101708 23 H 4.824807 3.518766 4.176040 4.228789 2.215497 16 17 18 19 20 16 C 0.000000 17 H 1.101869 0.000000 18 H 1.156944 1.552205 0.000000 19 H 3.196755 4.237674 3.699266 0.000000 20 H 3.221109 3.805779 3.735247 2.489238 0.000000 21 H 5.367684 5.753664 6.413733 4.416313 3.824967 22 H 5.032749 5.607314 5.888103 3.410198 2.618721 23 H 3.984215 4.061090 4.878534 4.264858 2.529551 21 22 23 21 H 0.000000 22 H 1.766473 0.000000 23 H 2.514944 2.553799 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559135 -0.448233 1.556647 2 6 0 0.605566 0.885486 1.358898 3 6 0 0.760432 1.307075 -0.086287 4 6 0 -0.417925 0.681843 -0.896213 5 6 0 -0.396071 -0.869387 -0.719132 6 1 0 0.539936 1.646557 2.121959 7 1 0 0.410429 -0.945837 2.503165 8 8 0 -1.674065 1.099102 -0.347066 9 8 0 -1.764764 -1.107065 -0.333747 10 6 0 0.691943 -1.279239 0.300093 11 1 0 0.650254 -2.365009 0.514258 12 6 0 2.034850 -0.879539 -0.377882 13 1 0 2.875611 -1.175241 0.274003 14 1 0 2.168441 -1.433269 -1.322622 15 6 0 2.062326 0.646353 -0.629140 16 6 0 -2.273031 -0.067753 0.464646 17 1 0 -2.674059 0.726207 1.114970 18 1 0 -3.348537 -0.184950 0.054681 19 1 0 -0.324679 -1.455413 -1.656100 20 1 0 -0.431490 1.014537 -1.946354 21 1 0 2.931316 1.106081 -0.126045 22 1 0 2.171731 0.867344 -1.702897 23 1 0 0.778330 2.403060 -0.212294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0312287 1.1656628 1.0682962 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 387.7086993989 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.013680 -0.001699 -0.003874 Ang= -1.64 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) = -0.205033621855E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9995 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 0.005830117 0.003191452 0.007125620 2 6 -0.005247025 -0.004396571 -0.004853949 3 6 -0.004391807 -0.000636244 -0.002711654 4 6 0.005040101 -0.000716107 0.002164536 5 6 0.002290900 0.001655579 0.001293619 6 1 -0.001309891 0.000082502 -0.000145597 7 1 0.000941998 0.001519804 -0.001175543 8 8 -0.000806231 0.002352639 -0.003399098 9 8 0.007441245 -0.048746607 -0.019699138 10 6 0.000487811 0.000402455 -0.001027278 11 1 -0.000122642 0.000474649 0.000301428 12 6 0.001039791 0.000116123 -0.000580833 13 1 0.000036140 -0.000094879 0.000114649 14 1 0.000199362 -0.000237566 -0.000022706 15 6 0.001199280 -0.000891757 0.002084669 16 6 -0.022101937 0.091731510 0.060198249 17 1 0.009394411 -0.048482667 -0.039124698 18 1 -0.000621291 0.000587329 -0.000530882 19 1 0.000620611 0.000639470 0.000661963 20 1 0.000003516 0.000911548 -0.000127983 21 1 -0.000498109 0.000050689 -0.000578946 22 1 -0.000265715 0.000428792 -0.000589099 23 1 0.000839363 0.000057856 0.000622670 ------------------------------------------------------------------- Cartesian Forces: Max 0.091731510 RMS 0.016848970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063849493 RMS 0.006889790 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -1.35D-03 DEPred=-1.35D-03 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D+00 8.9479D-01 Trust test= 9.99D-01 RLast= 2.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00030 0.00380 0.00691 0.00881 0.00929 Eigenvalues --- 0.01083 0.01416 0.01921 0.02977 0.03395 Eigenvalues --- 0.03856 0.04015 0.04274 0.04559 0.04789 Eigenvalues --- 0.04943 0.05077 0.05112 0.05689 0.07010 Eigenvalues --- 0.07372 0.07517 0.07792 0.07849 0.08009 Eigenvalues --- 0.08162 0.08646 0.08909 0.09299 0.10174 Eigenvalues --- 0.10612 0.12279 0.15711 0.15844 0.16314 Eigenvalues --- 0.17467 0.18247 0.19632 0.20022 0.24667 Eigenvalues --- 0.25606 0.27330 0.28559 0.29022 0.30459 Eigenvalues --- 0.31418 0.31480 0.32990 0.34677 0.36416 Eigenvalues --- 0.37001 0.37088 0.37166 0.37222 0.37230 Eigenvalues --- 0.37240 0.37258 0.37332 0.37776 0.41076 Eigenvalues --- 0.44594 0.51723 14.95104 RFO step: Lambda=-1.29261252D-03 EMin= 3.03147465D-04 Quartic linear search produced a step of 0.02713. Iteration 1 RMS(Cart)= 0.01110945 RMS(Int)= 0.00205771 Iteration 2 RMS(Cart)= 0.00024763 RMS(Int)= 0.00010708 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00010693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54943 -0.00944 -0.00006 -0.00968 -0.00969 2.53974 R2 2.04022 -0.00145 0.00002 -0.00352 -0.00351 2.03672 R3 2.85789 0.00007 0.00003 0.00431 0.00439 2.86228 R4 2.85985 0.00004 -0.00020 0.00190 0.00167 2.86152 R5 2.04038 -0.00116 0.00005 -0.00225 -0.00220 2.03818 R6 2.94908 -0.00099 -0.00037 -0.00469 -0.00509 2.94399 R7 2.94347 -0.00144 -0.00091 -0.01030 -0.01119 2.93228 R8 2.08503 0.00095 -0.00011 0.00456 0.00445 2.08948 R9 2.95073 0.00660 0.00048 0.00628 0.00658 2.95730 R10 2.70802 -0.00101 0.00011 -0.00592 -0.00582 2.70221 R11 2.08185 0.00087 -0.00007 0.00219 0.00212 2.08396 R12 2.72431 0.00426 0.00022 0.00734 0.00753 2.73183 R13 2.92180 0.00064 -0.00017 0.00026 0.00009 2.92188 R14 2.09276 -0.00028 0.00010 -0.00048 -0.00038 2.09238 R15 2.91483 -0.00279 0.00027 0.00780 0.00824 2.92307 R16 2.65635 -0.01270 0.00102 -0.02723 -0.02619 2.63016 R17 2.09282 -0.00030 -0.00007 -0.00114 -0.00121 2.09162 R18 2.94143 -0.00016 -0.00014 0.00013 -0.00003 2.94140 R19 2.08665 -0.00003 -0.00002 0.00115 0.00113 2.08778 R20 2.08470 -0.00028 -0.00005 -0.00062 -0.00068 2.08402 R21 2.92281 -0.00181 -0.00011 -0.00368 -0.00379 2.91901 R22 2.08693 -0.00016 -0.00006 0.00071 0.00065 2.08757 R23 2.08193 0.00046 -0.00003 0.00299 0.00297 2.08489 R24 2.08223 -0.00283 -0.00034 -0.01077 -0.01111 2.07112 R25 2.18631 0.00006 -0.00009 0.00227 0.00218 2.18849 A1 2.20048 -0.00046 -0.00015 0.00300 0.00242 2.20290 A2 2.00249 0.00080 -0.00002 -0.00096 -0.00118 2.00131 A3 2.07975 -0.00031 0.00019 -0.00066 -0.00089 2.07886 A4 2.00303 0.00110 -0.00002 -0.00365 -0.00360 1.99942 A5 2.20329 -0.00094 -0.00002 0.00456 0.00449 2.20778 A6 2.07686 -0.00016 0.00004 -0.00093 -0.00093 2.07593 A7 1.88255 0.00017 0.00030 -0.00005 0.00018 1.88273 A8 1.87567 -0.00073 -0.00014 0.00269 0.00253 1.87820 A9 1.96865 0.00022 0.00033 -0.00630 -0.00599 1.96266 A10 1.85489 0.00251 -0.00001 0.01288 0.01283 1.86772 A11 1.92937 -0.00144 -0.00006 -0.00531 -0.00534 1.92403 A12 1.94765 -0.00055 -0.00041 -0.00253 -0.00293 1.94472 A13 1.90561 -0.00162 0.00013 -0.00327 -0.00309 1.90252 A14 1.92446 -0.00269 0.00007 0.01504 0.01521 1.93966 A15 1.96386 -0.00029 -0.00013 0.00227 0.00210 1.96597 A16 1.83183 0.00192 0.00036 -0.00397 -0.00385 1.82798 A17 1.99138 0.00198 0.00016 -0.00262 -0.00247 1.98891 A18 1.84062 0.00076 -0.00057 -0.00695 -0.00747 1.83315 A19 1.75261 0.00362 -0.00002 0.00489 0.00449 1.75710 A20 1.92618 -0.00233 -0.00030 -0.00489 -0.00525 1.92093 A21 2.01602 0.00123 0.00004 -0.00382 -0.00370 2.01232 A22 2.03550 -0.00169 -0.00035 -0.01746 -0.01758 2.01792 A23 1.77229 -0.00089 0.00094 0.01085 0.01185 1.78414 A24 1.95206 0.00044 -0.00021 0.00964 0.00945 1.96151 A25 1.89840 -0.00880 -0.00009 0.00367 0.00333 1.90173 A26 1.95328 -0.00979 0.00035 0.01501 0.01497 1.96825 A27 1.91799 0.00007 0.00025 -0.01024 -0.01002 1.90797 A28 1.95491 0.00072 0.00004 0.00256 0.00251 1.95743 A29 1.87189 -0.00099 -0.00040 0.00009 -0.00023 1.87166 A30 1.94000 -0.00135 -0.00038 -0.00660 -0.00700 1.93300 A31 1.82546 0.00215 0.00023 0.01521 0.01541 1.84087 A32 1.94815 -0.00051 0.00028 -0.00024 0.00007 1.94822 A33 1.90816 0.00002 -0.00011 -0.00122 -0.00134 1.90682 A34 1.92687 0.00010 -0.00004 -0.00004 -0.00004 1.92683 A35 1.91710 -0.00027 -0.00006 0.00077 0.00065 1.91775 A36 1.85350 -0.00004 0.00008 -0.00132 -0.00124 1.85226 A37 1.92471 -0.00029 0.00011 0.00297 0.00312 1.92784 A38 1.93256 0.00049 0.00003 -0.00122 -0.00120 1.93136 A39 1.92519 -0.00049 0.00013 -0.00506 -0.00493 1.92026 A40 1.89899 0.00060 -0.00012 0.00578 0.00567 1.90467 A41 1.91515 0.00051 -0.00022 0.00680 0.00655 1.92170 A42 1.92908 -0.00085 0.00007 -0.00428 -0.00421 1.92487 A43 1.93690 0.00039 0.00001 -0.00152 -0.00148 1.93542 A44 1.85704 -0.00013 0.00012 -0.00133 -0.00125 1.85580 A45 1.69111 0.01821 -0.00002 0.00519 0.00498 1.69609 A46 1.47749 0.04073 0.00016 -0.00930 -0.00931 1.46818 A47 1.82465 0.00133 0.00021 -0.00936 -0.00915 1.81551 A48 3.11238 -0.06385 -0.00008 0.00126 0.00073 3.11311 A49 1.63080 0.00163 -0.00027 0.01122 0.01083 1.64163 A50 1.51456 0.00679 0.00014 -0.00353 -0.00363 1.51093 D1 -3.09267 -0.00104 -0.00077 -0.03483 -0.03565 -3.12832 D2 0.04513 -0.00078 -0.00088 -0.04224 -0.04319 0.00193 D3 0.01582 0.00016 -0.00034 0.01464 0.01427 0.03009 D4 -3.12956 0.00041 -0.00045 0.00723 0.00672 -3.12284 D5 -0.97845 -0.00188 0.00014 -0.02280 -0.02263 -1.00107 D6 3.13933 -0.00070 0.00042 -0.00860 -0.00813 3.13119 D7 0.99612 0.00015 0.00032 -0.00997 -0.00964 0.98648 D8 2.13251 -0.00079 0.00053 0.02306 0.02354 2.15605 D9 -0.03290 0.00039 0.00080 0.03726 0.03803 0.00513 D10 -2.17610 0.00124 0.00071 0.03589 0.03652 -2.13958 D11 0.98963 0.00179 0.00004 0.00007 0.00004 0.98967 D12 -1.00376 -0.00084 -0.00002 -0.01617 -0.01622 -1.01998 D13 3.12540 0.00022 0.00038 -0.01075 -0.01041 3.11499 D14 -2.14846 0.00156 0.00015 0.00689 0.00695 -2.14151 D15 2.14133 -0.00108 0.00008 -0.00935 -0.00930 2.13203 D16 -0.01270 -0.00001 0.00048 -0.00393 -0.00349 -0.01619 D17 -1.00171 0.00016 0.00042 -0.00340 -0.00292 -1.00463 D18 1.00222 0.00006 0.00096 -0.00170 -0.00087 1.00135 D19 3.05178 -0.00095 0.00021 0.00094 0.00119 3.05297 D20 1.00545 0.00064 0.00040 0.00601 0.00647 1.01192 D21 3.00938 0.00053 0.00094 0.00771 0.00852 3.01790 D22 -1.22424 -0.00048 0.00018 0.01035 0.01058 -1.21366 D23 3.12173 0.00070 -0.00014 0.00786 0.00776 3.12949 D24 -1.15752 0.00060 0.00039 0.00956 0.00980 -1.14772 D25 0.89204 -0.00041 -0.00036 0.01219 0.01187 0.90391 D26 0.92844 -0.00038 0.00024 0.00244 0.00268 0.93111 D27 -1.19036 0.00060 0.00014 0.00718 0.00733 -1.18302 D28 3.06755 0.00013 0.00019 0.00173 0.00190 3.06945 D29 -1.08339 -0.00145 -0.00003 -0.00503 -0.00507 -1.08846 D30 3.08100 -0.00047 -0.00013 -0.00029 -0.00041 3.08059 D31 1.05572 -0.00094 -0.00008 -0.00574 -0.00584 1.04988 D32 3.09526 -0.00096 0.00029 -0.00525 -0.00498 3.09028 D33 0.97647 0.00002 0.00019 -0.00052 -0.00033 0.97615 D34 -1.04881 -0.00045 0.00024 -0.00596 -0.00576 -1.05456 D35 2.25173 -0.00136 -0.00112 -0.02701 -0.02803 2.22371 D36 0.09344 -0.00036 -0.00056 -0.00717 -0.00770 0.08575 D37 -2.14210 0.00007 -0.00003 -0.01299 -0.01303 -2.15513 D38 0.18882 0.00154 -0.00145 -0.04082 -0.04218 0.14665 D39 -1.96947 0.00253 -0.00089 -0.02097 -0.02185 -1.99131 D40 2.07817 0.00297 -0.00036 -0.02680 -0.02718 2.05100 D41 -1.81732 -0.00156 -0.00107 -0.02868 -0.02962 -1.84694 D42 2.30758 -0.00056 -0.00050 -0.00883 -0.00929 2.29828 D43 0.07203 -0.00012 0.00002 -0.01466 -0.01462 0.05741 D44 -1.81149 -0.00507 0.00083 0.01998 0.02096 -1.79053 D45 0.23862 -0.00724 0.00121 0.02134 0.02269 0.26131 D46 2.34733 -0.00369 0.00130 0.01313 0.01456 2.36189 D47 -0.61994 0.00700 0.00142 0.04189 0.04347 -0.57647 D48 1.46056 0.00578 0.00087 0.03066 0.03158 1.49214 D49 -2.69649 0.00476 0.00109 0.04083 0.04199 -2.65450 D50 0.86580 0.00037 0.00029 0.01589 0.01610 0.88191 D51 3.03986 0.00040 0.00025 0.00716 0.00738 3.04724 D52 -1.13853 0.00037 0.00052 0.01254 0.01301 -1.12552 D53 -1.11849 -0.00156 0.00075 0.02401 0.02483 -1.09365 D54 1.05557 -0.00154 0.00072 0.01528 0.01611 1.07168 D55 -3.12282 -0.00156 0.00099 0.02066 0.02174 -3.10108 D56 3.13589 0.00045 -0.00009 0.01455 0.01444 -3.13285 D57 -0.97324 0.00048 -0.00012 0.00582 0.00572 -0.96751 D58 1.13156 0.00045 0.00015 0.01120 0.01135 1.14291 D59 -0.57561 0.00369 -0.00029 0.00119 0.00078 -0.57482 D60 2.55477 -0.02097 -0.00020 -0.00549 -0.00535 2.54942 D61 -2.24031 -0.00315 -0.00003 -0.01056 -0.01048 -2.25079 D62 0.74209 -0.00547 -0.00064 -0.03023 -0.03089 0.71120 D63 -2.00712 0.00175 -0.00599 0.23363 0.22765 -1.77948 D64 2.57662 -0.00217 -0.00047 -0.03762 -0.03808 2.53854 D65 1.14203 -0.00017 -0.00011 -0.00054 -0.00068 1.14135 D66 -3.10822 -0.00015 -0.00010 -0.00288 -0.00300 -3.11122 D67 -0.97215 0.00035 -0.00013 -0.00392 -0.00410 -0.97624 D68 -3.10472 0.00050 0.00010 -0.00488 -0.00480 -3.10952 D69 -1.07178 0.00051 0.00011 -0.00722 -0.00712 -1.07890 D70 1.06429 0.00102 0.00008 -0.00826 -0.00822 1.05607 D71 -1.00536 -0.00008 -0.00006 -0.00364 -0.00370 -1.00906 D72 1.02758 -0.00006 -0.00005 -0.00598 -0.00602 1.02156 D73 -3.11953 0.00044 -0.00009 -0.00702 -0.00712 -3.12665 D74 0.03052 0.00005 -0.00004 0.00612 0.00603 0.03655 D75 2.13134 -0.00007 -0.00006 0.00728 0.00720 2.13854 D76 -2.09577 -0.00053 0.00014 0.00198 0.00210 -2.09367 D77 -2.07367 0.00039 0.00006 0.00525 0.00528 -2.06839 D78 0.02714 0.00026 0.00004 0.00641 0.00645 0.03359 D79 2.08322 -0.00019 0.00024 0.00111 0.00135 2.08457 D80 2.16322 0.00032 -0.00012 0.00578 0.00562 2.16884 D81 -2.01915 0.00019 -0.00014 0.00694 0.00679 -2.01236 D82 0.03692 -0.00026 0.00006 0.00164 0.00169 0.03862 Item Value Threshold Converged? Maximum Force 0.063849 0.000450 NO RMS Force 0.006890 0.000300 NO Maximum Displacement 0.073789 0.001800 NO RMS Displacement 0.011256 0.001200 NO Predicted change in Energy=-6.836395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030526 -0.722075 -0.248874 2 6 0 -2.028273 -0.068788 0.363468 3 6 0 -2.207628 1.433051 0.436088 4 6 0 -3.559653 1.718879 1.155367 5 6 0 -4.714570 1.015128 0.368010 6 1 0 -1.146161 -0.510761 0.799154 7 1 0 -3.101331 -1.787731 -0.393723 8 8 0 -3.588787 1.122045 2.454477 9 8 0 -5.347336 0.268083 1.431665 10 6 0 -4.130427 0.169400 -0.787081 11 1 0 -4.927673 -0.409574 -1.291336 12 6 0 -3.464337 1.191074 -1.754173 13 1 0 -3.052096 0.652049 -2.626016 14 1 0 -4.218226 1.889487 -2.154270 15 6 0 -2.345986 1.960183 -1.016755 16 6 0 -4.443307 -0.166023 2.396778 17 1 0 -3.732282 -0.536375 3.144092 18 1 0 -5.192707 -0.044982 3.271388 19 1 0 -5.532094 1.681561 0.031100 20 1 0 -3.728035 2.794500 1.330935 21 1 0 -1.382513 1.831816 -1.541727 22 1 0 -2.553000 3.043838 -1.008915 23 1 0 -1.377595 1.932155 0.969497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343971 0.000000 3 C 2.406429 1.514253 0.000000 4 C 2.865331 2.483543 1.557893 0.000000 5 C 2.496882 2.896738 2.542450 1.564938 0.000000 6 H 2.166529 1.078557 2.244312 3.305016 3.904839 7 H 1.077784 2.163228 3.443941 3.860836 3.322468 8 O 3.319719 2.868032 2.465403 1.429946 2.373218 9 O 3.028569 3.502957 3.493721 2.318827 1.445625 10 C 1.514653 2.408225 2.605784 2.549464 1.546193 11 H 2.187133 3.355746 3.711860 3.519679 2.197411 12 C 2.472702 2.852006 2.536753 2.958561 2.469352 13 H 2.745812 3.241116 3.271020 3.961640 3.443811 14 H 3.444041 3.869075 3.310709 3.378834 2.715282 15 C 2.872759 2.474405 1.551698 2.499865 2.901877 16 C 3.050347 3.158512 3.376330 2.423800 2.363177 17 H 3.469750 3.294565 3.679197 3.011810 3.328466 18 H 4.186374 4.297699 4.374266 3.202440 3.127628 19 H 3.480472 3.930770 3.358250 2.270658 1.107242 20 H 3.917731 3.467507 2.228437 1.102786 2.250921 21 H 3.302995 2.767503 2.179813 3.467998 3.926408 22 H 3.871407 3.441979 2.191336 2.730015 3.268635 23 H 3.355823 2.189618 1.105706 2.200321 3.512567 6 7 8 9 10 6 H 0.000000 7 H 2.622270 0.000000 8 O 3.372324 4.100811 0.000000 9 O 4.319322 3.550064 2.206329 0.000000 10 C 3.447406 2.245915 3.421783 2.532477 0.000000 11 H 4.322062 2.457754 4.262580 2.837265 1.106836 12 C 3.845734 3.294827 4.211055 3.814075 1.556522 13 H 4.088583 3.307278 5.130335 4.677642 2.185733 14 H 4.890960 4.227164 4.714414 4.094236 2.199003 15 C 3.292822 3.873704 3.781068 4.226827 2.538480 16 C 3.680003 3.495387 1.546821 1.391819 3.216731 17 H 3.491048 3.805276 1.801810 2.487560 4.013821 18 H 4.764811 4.565530 2.145195 1.872565 4.200663 19 H 4.963123 4.257354 3.156304 1.998408 2.218269 20 H 4.227720 4.935995 2.019614 3.002510 3.396919 21 H 3.320129 4.168138 4.619639 5.196744 3.299113 22 H 4.228887 4.901346 4.094047 4.633526 3.286317 23 H 2.459760 4.320555 2.784028 4.329154 3.710924 11 12 13 14 15 11 H 0.000000 12 C 2.217576 0.000000 13 H 2.534995 1.104808 0.000000 14 H 2.556101 1.102817 1.764555 0.000000 15 C 3.515146 1.544676 2.190782 2.191853 0.000000 16 C 3.727749 4.475544 5.275715 4.998782 4.535606 17 H 4.595439 5.200854 5.930359 5.847528 5.046510 18 H 4.584934 5.456315 6.312483 5.842050 5.523829 19 H 2.546960 2.775499 3.777638 2.558383 3.365548 20 H 4.310630 3.486891 4.550214 3.634005 2.849174 21 H 4.201747 2.188533 2.314096 2.901689 1.104697 22 H 4.200582 2.195149 2.929977 2.327518 1.103279 23 H 4.816442 3.510281 4.167774 4.222431 2.209924 16 17 18 19 20 16 C 0.000000 17 H 1.095990 0.000000 18 H 1.158099 1.546128 0.000000 19 H 3.193032 4.224840 3.687221 0.000000 20 H 3.226815 3.792398 3.738086 2.486531 0.000000 21 H 5.373234 5.752099 6.419193 4.440201 3.831504 22 H 5.047298 5.608574 5.901683 3.436922 2.630166 23 H 3.979708 4.045622 4.874716 4.266526 2.529593 21 22 23 21 H 0.000000 22 H 1.767180 0.000000 23 H 2.513233 2.555685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544731 -0.491584 1.537913 2 6 0 0.600413 0.842025 1.380935 3 6 0 0.762391 1.300716 -0.053056 4 6 0 -0.415955 0.706638 -0.881067 5 6 0 -0.399171 -0.852314 -0.745361 6 1 0 0.531670 1.583247 2.161415 7 1 0 0.421082 -1.018457 2.469973 8 8 0 -1.678377 1.105213 -0.340534 9 8 0 -1.761260 -1.099529 -0.328912 10 6 0 0.695473 -1.285695 0.256960 11 1 0 0.653984 -2.377281 0.435297 12 6 0 2.044845 -0.861482 -0.392654 13 1 0 2.878334 -1.173794 0.261835 14 1 0 2.193063 -1.388513 -1.349982 15 6 0 2.068169 0.668548 -0.603576 16 6 0 -2.277974 -0.075290 0.459187 17 1 0 -2.680069 0.713601 1.105070 18 1 0 -3.351801 -0.182247 0.038889 19 1 0 -0.341136 -1.409772 -1.700274 20 1 0 -0.425268 1.065255 -1.923873 21 1 0 2.934000 1.113973 -0.081764 22 1 0 2.188573 0.916641 -1.671834 23 1 0 0.777140 2.402504 -0.144877 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0409850 1.1643577 1.0667283 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 387.8016800618 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.012251 0.001053 -0.000364 Ang= -1.41 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) = -0.212167551661E-01 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9994 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 0.003025626 0.001204053 0.000229439 2 6 -0.002082222 -0.001379894 -0.001402712 3 6 -0.000562660 -0.000479650 0.001737414 4 6 0.000447429 0.000049650 0.001369519 5 6 0.005564096 0.000724035 0.001593059 6 1 -0.000674023 -0.000222534 0.000029484 7 1 -0.000045865 0.000309704 -0.000004098 8 8 0.000880849 0.002883860 -0.002652007 9 8 0.001289495 -0.043116821 -0.024933914 10 6 -0.000112478 -0.000289141 -0.000028768 11 1 0.000001999 0.000006633 -0.000179086 12 6 -0.000938383 -0.000394732 -0.000741613 13 1 0.000052520 0.000029698 0.000384030 14 1 -0.000167966 -0.000206245 -0.000041920 15 6 0.000522665 0.000215127 0.000111373 16 6 -0.019423396 0.091053159 0.061462982 17 1 0.012479091 -0.050473443 -0.036712316 18 1 -0.001363152 -0.000008916 -0.000790144 19 1 0.000523459 -0.000702921 0.001227926 20 1 0.000264879 0.000862780 -0.000703875 21 1 -0.000172289 0.000223388 -0.000160602 22 1 -0.000025214 -0.000181190 -0.000204436 23 1 0.000515540 -0.000106600 0.000410265 ------------------------------------------------------------------- Cartesian Forces: Max 0.091053159 RMS 0.016621699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068054094 RMS 0.007423856 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -7.13D-04 DEPred=-6.84D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 5.0454D+00 8.5044D-01 Trust test= 1.04D+00 RLast= 2.83D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00379 0.00675 0.00723 0.01036 Eigenvalues --- 0.01096 0.01632 0.01923 0.02888 0.03413 Eigenvalues --- 0.03712 0.04021 0.04442 0.04760 0.04828 Eigenvalues --- 0.04938 0.05100 0.05169 0.06054 0.07154 Eigenvalues --- 0.07289 0.07522 0.07751 0.07846 0.07935 Eigenvalues --- 0.08143 0.08664 0.09070 0.09274 0.10143 Eigenvalues --- 0.10756 0.12275 0.15727 0.15924 0.16388 Eigenvalues --- 0.17846 0.18362 0.19863 0.20562 0.24926 Eigenvalues --- 0.25787 0.27325 0.28401 0.29014 0.29663 Eigenvalues --- 0.31391 0.31477 0.32995 0.35592 0.36446 Eigenvalues --- 0.36883 0.37087 0.37168 0.37204 0.37231 Eigenvalues --- 0.37243 0.37259 0.37420 0.37972 0.41217 Eigenvalues --- 0.45260 0.53592 11.86264 RFO step: Lambda=-1.35343052D-03 EMin= 2.91422232D-04 Quartic linear search produced a step of 0.11836. Iteration 1 RMS(Cart)= 0.01942099 RMS(Int)= 0.00174701 Iteration 2 RMS(Cart)= 0.00047814 RMS(Int)= 0.00020865 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00020814 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53974 -0.00319 -0.00115 -0.00401 -0.00520 2.53454 R2 2.03672 -0.00030 -0.00041 -0.00128 -0.00169 2.03503 R3 2.86228 -0.00027 0.00052 0.00084 0.00131 2.86359 R4 2.86152 0.00032 0.00020 -0.00111 -0.00091 2.86062 R5 2.03818 -0.00045 -0.00026 -0.00065 -0.00091 2.03727 R6 2.94399 0.00019 -0.00060 -0.01166 -0.01231 2.93168 R7 2.93228 0.00035 -0.00132 -0.00179 -0.00307 2.92921 R8 2.08948 0.00054 0.00053 0.00180 0.00233 2.09181 R9 2.95730 0.00633 0.00078 0.00564 0.00606 2.96337 R10 2.70221 -0.00001 -0.00069 0.00076 -0.00014 2.70207 R11 2.08396 0.00069 0.00025 0.00212 0.00237 2.08633 R12 2.73183 0.00109 0.00089 -0.00174 -0.00075 2.73108 R13 2.92188 0.00078 0.00001 -0.00079 -0.00081 2.92107 R14 2.09238 -0.00118 -0.00005 -0.00616 -0.00620 2.08618 R15 2.92307 -0.00185 0.00098 0.00682 0.00793 2.93100 R16 2.63016 -0.00418 -0.00310 0.00825 0.00540 2.63555 R17 2.09162 0.00008 -0.00014 -0.00012 -0.00026 2.09136 R18 2.94140 -0.00088 0.00000 -0.00338 -0.00332 2.93808 R19 2.08778 -0.00030 0.00013 0.00015 0.00029 2.08807 R20 2.08402 0.00000 -0.00008 -0.00096 -0.00104 2.08298 R21 2.91901 -0.00036 -0.00045 0.00212 0.00182 2.92084 R22 2.08757 -0.00010 0.00008 -0.00191 -0.00184 2.08574 R23 2.08489 -0.00017 0.00035 0.00049 0.00084 2.08574 R24 2.07112 0.00012 -0.00132 -0.01253 -0.01385 2.05727 R25 2.18849 0.00028 0.00026 -0.00012 0.00014 2.18863 A1 2.20290 -0.00007 0.00029 -0.00210 -0.00185 2.20105 A2 2.00131 0.00030 -0.00014 -0.00112 -0.00132 1.99999 A3 2.07886 -0.00023 -0.00011 0.00326 0.00312 2.08198 A4 1.99942 0.00057 -0.00043 0.00035 -0.00007 1.99935 A5 2.20778 -0.00070 0.00053 -0.00231 -0.00181 2.20597 A6 2.07593 0.00013 -0.00011 0.00186 0.00172 2.07765 A7 1.88273 0.00094 0.00002 0.01564 0.01567 1.89841 A8 1.87820 -0.00079 0.00030 -0.00828 -0.00796 1.87024 A9 1.96266 0.00013 -0.00071 0.00507 0.00415 1.96680 A10 1.86772 0.00093 0.00152 -0.00345 -0.00208 1.86563 A11 1.92403 -0.00114 -0.00063 0.00291 0.00226 1.92629 A12 1.94472 0.00002 -0.00035 -0.01169 -0.01195 1.93278 A13 1.90252 -0.00181 -0.00037 -0.00125 -0.00167 1.90085 A14 1.93966 -0.00492 0.00180 0.01094 0.01325 1.95291 A15 1.96597 -0.00070 0.00025 0.00134 0.00154 1.96751 A16 1.82798 0.00367 -0.00046 0.00127 0.00016 1.82814 A17 1.98891 0.00251 -0.00029 -0.00060 -0.00076 1.98815 A18 1.83315 0.00141 -0.00088 -0.01137 -0.01220 1.82095 A19 1.75710 0.00286 0.00053 0.00437 0.00442 1.76152 A20 1.92093 -0.00090 -0.00062 -0.00024 -0.00098 1.91995 A21 2.01232 0.00112 -0.00044 -0.00494 -0.00527 2.00704 A22 2.01792 -0.00097 -0.00208 -0.01843 -0.02021 1.99771 A23 1.78414 -0.00172 0.00140 0.01117 0.01276 1.79691 A24 1.96151 -0.00015 0.00112 0.00700 0.00813 1.96964 A25 1.90173 -0.00788 0.00039 -0.01034 -0.01115 1.89058 A26 1.96825 -0.00812 0.00177 0.00286 0.00365 1.97190 A27 1.90797 0.00056 -0.00119 0.00274 0.00156 1.90953 A28 1.95743 0.00014 0.00030 0.00077 0.00102 1.95845 A29 1.87166 -0.00029 -0.00003 -0.00853 -0.00855 1.86311 A30 1.93300 -0.00063 -0.00083 -0.01019 -0.01100 1.92201 A31 1.84087 0.00084 0.00182 0.00972 0.01145 1.85232 A32 1.94822 -0.00053 0.00001 0.00611 0.00621 1.95443 A33 1.90682 -0.00012 -0.00016 -0.00279 -0.00293 1.90389 A34 1.92683 -0.00001 0.00000 -0.00075 -0.00074 1.92609 A35 1.91775 -0.00005 0.00008 -0.00403 -0.00400 1.91375 A36 1.85226 0.00004 -0.00015 0.00236 0.00219 1.85445 A37 1.92784 -0.00032 0.00037 0.00397 0.00434 1.93218 A38 1.93136 0.00046 -0.00014 0.00145 0.00132 1.93268 A39 1.92026 -0.00008 -0.00058 0.00159 0.00093 1.92118 A40 1.90467 0.00033 0.00067 -0.00144 -0.00075 1.90392 A41 1.92170 -0.00001 0.00078 -0.00365 -0.00285 1.91885 A42 1.92487 -0.00053 -0.00050 0.00093 0.00046 1.92533 A43 1.93542 0.00038 -0.00018 0.00067 0.00052 1.93594 A44 1.85580 -0.00009 -0.00015 0.00183 0.00167 1.85746 A45 1.69609 0.01593 0.00059 -0.00315 -0.00248 1.69361 A46 1.46818 0.03816 -0.00110 0.01369 0.01309 1.48127 A47 1.81551 0.00227 -0.00108 0.00261 0.00155 1.81706 A48 3.11311 -0.06805 0.00009 -0.01010 -0.01023 3.10289 A49 1.64163 0.00878 0.00128 -0.00468 -0.00383 1.63780 A50 1.51093 0.01754 -0.00043 0.00473 0.00358 1.51452 D1 -3.12832 -0.00023 -0.00422 -0.00497 -0.00915 -3.13747 D2 0.00193 0.00011 -0.00511 -0.01579 -0.02090 -0.01897 D3 0.03009 -0.00014 0.00169 -0.00756 -0.00590 0.02419 D4 -3.12284 0.00019 0.00080 -0.01838 -0.01766 -3.14050 D5 -1.00107 -0.00060 -0.00268 0.00689 0.00434 -0.99673 D6 3.13119 -0.00027 -0.00096 0.01744 0.01658 -3.13541 D7 0.98648 0.00051 -0.00114 0.01516 0.01403 1.00050 D8 2.15605 -0.00052 0.00279 0.00455 0.00740 2.16345 D9 0.00513 -0.00019 0.00450 0.01510 0.01964 0.02477 D10 -2.13958 0.00059 0.00432 0.01282 0.01708 -2.12250 D11 0.98967 0.00125 0.00000 -0.00153 -0.00175 0.98792 D12 -1.01998 0.00010 -0.00192 -0.00119 -0.00310 -1.02308 D13 3.11499 0.00054 -0.00123 0.01607 0.01479 3.12978 D14 -2.14151 0.00095 0.00082 0.00843 0.00910 -2.13241 D15 2.13203 -0.00020 -0.00110 0.00878 0.00775 2.13978 D16 -0.01619 0.00024 -0.00041 0.02604 0.02564 0.00945 D17 -1.00463 0.00060 -0.00035 0.02401 0.02380 -0.98083 D18 1.00135 0.00121 -0.00010 0.03094 0.03048 1.03183 D19 3.05297 -0.00077 0.00014 0.02478 0.02496 3.07794 D20 1.01192 0.00061 0.00077 0.02038 0.02123 1.03315 D21 3.01790 0.00123 0.00101 0.02730 0.02791 3.04581 D22 -1.21366 -0.00075 0.00125 0.02114 0.02240 -1.19127 D23 3.12949 0.00054 0.00092 0.00575 0.00677 3.13626 D24 -1.14772 0.00116 0.00116 0.01267 0.01345 -1.13426 D25 0.90391 -0.00082 0.00140 0.00651 0.00793 0.91184 D26 0.93111 -0.00018 0.00032 0.00625 0.00654 0.93765 D27 -1.18302 0.00031 0.00087 0.00502 0.00587 -1.17716 D28 3.06945 0.00023 0.00023 0.00572 0.00591 3.07536 D29 -1.08846 -0.00134 -0.00060 -0.00608 -0.00665 -1.09512 D30 3.08059 -0.00085 -0.00005 -0.00731 -0.00732 3.07327 D31 1.04988 -0.00093 -0.00069 -0.00661 -0.00728 1.04259 D32 3.09028 -0.00055 -0.00059 -0.00059 -0.00117 3.08911 D33 0.97615 -0.00005 -0.00004 -0.00181 -0.00184 0.97431 D34 -1.05456 -0.00013 -0.00068 -0.00112 -0.00180 -1.05636 D35 2.22371 -0.00057 -0.00332 -0.04771 -0.05097 2.17274 D36 0.08575 -0.00062 -0.00091 -0.02867 -0.02957 0.05617 D37 -2.15513 -0.00055 -0.00154 -0.03403 -0.03555 -2.19068 D38 0.14665 0.00408 -0.00499 -0.06054 -0.06570 0.08094 D39 -1.99131 0.00403 -0.00259 -0.04150 -0.04431 -2.03562 D40 2.05100 0.00410 -0.00322 -0.04686 -0.05028 2.00071 D41 -1.84694 -0.00106 -0.00351 -0.04740 -0.05084 -1.89778 D42 2.29828 -0.00111 -0.00110 -0.02836 -0.02945 2.26884 D43 0.05741 -0.00104 -0.00173 -0.03371 -0.03542 0.02198 D44 -1.79053 -0.00751 0.00248 0.06014 0.06272 -1.72781 D45 0.26131 -0.01000 0.00269 0.06484 0.06752 0.32883 D46 2.36189 -0.00479 0.00172 0.05950 0.06116 2.42305 D47 -0.57647 0.00620 0.00515 0.03809 0.04336 -0.53310 D48 1.49214 0.00650 0.00374 0.03188 0.03552 1.52766 D49 -2.65450 0.00456 0.00497 0.03812 0.04310 -2.61141 D50 0.88191 0.00032 0.00191 0.01560 0.01744 0.89934 D51 3.04724 0.00045 0.00087 0.01155 0.01238 3.05962 D52 -1.12552 -0.00004 0.00154 0.01919 0.02069 -1.10483 D53 -1.09365 -0.00210 0.00294 0.02136 0.02457 -1.06909 D54 1.07168 -0.00197 0.00191 0.01731 0.01951 1.09119 D55 -3.10108 -0.00246 0.00257 0.02495 0.02782 -3.07326 D56 -3.13285 0.00096 0.00171 0.01444 0.01613 -3.11672 D57 -0.96751 0.00108 0.00068 0.01039 0.01107 -0.95644 D58 1.14291 0.00060 0.00134 0.01803 0.01938 1.16229 D59 -0.57482 0.00791 0.00009 -0.04144 -0.04152 -0.61634 D60 2.54942 -0.03363 -0.00063 -0.04427 -0.04404 2.50538 D61 -2.25079 -0.00579 -0.00124 -0.03614 -0.03711 -2.28790 D62 0.71120 -0.00678 -0.00366 0.00006 -0.00360 0.70760 D63 -1.77948 0.00056 0.02694 -0.14472 -0.11771 -1.89719 D64 2.53854 -0.00148 -0.00451 0.00167 -0.00285 2.53569 D65 1.14135 -0.00043 -0.00008 -0.00709 -0.00714 1.13421 D66 -3.11122 -0.00046 -0.00035 -0.00631 -0.00663 -3.11785 D67 -0.97624 0.00008 -0.00048 -0.00769 -0.00814 -0.98438 D68 -3.10952 0.00048 -0.00057 -0.00321 -0.00384 -3.11336 D69 -1.07890 0.00045 -0.00084 -0.00243 -0.00333 -1.08224 D70 1.05607 0.00099 -0.00097 -0.00381 -0.00484 1.05123 D71 -1.00906 -0.00007 -0.00044 -0.00612 -0.00651 -1.01557 D72 1.02156 -0.00010 -0.00071 -0.00534 -0.00601 1.01556 D73 -3.12665 0.00044 -0.00084 -0.00672 -0.00751 -3.13416 D74 0.03655 -0.00025 0.00071 -0.00107 -0.00037 0.03619 D75 2.13854 -0.00023 0.00085 -0.00124 -0.00040 2.13813 D76 -2.09367 -0.00044 0.00025 0.00201 0.00226 -2.09141 D77 -2.06839 0.00014 0.00063 0.00246 0.00310 -2.06529 D78 0.03359 0.00016 0.00076 0.00229 0.00306 0.03665 D79 2.08457 -0.00004 0.00016 0.00555 0.00572 2.09029 D80 2.16884 0.00001 0.00067 -0.00377 -0.00312 2.16572 D81 -2.01236 0.00003 0.00080 -0.00394 -0.00315 -2.01551 D82 0.03862 -0.00018 0.00020 -0.00069 -0.00049 0.03813 Item Value Threshold Converged? Maximum Force 0.068054 0.000450 NO RMS Force 0.007424 0.000300 NO Maximum Displacement 0.096518 0.001800 NO RMS Displacement 0.019494 0.001200 NO Predicted change in Energy=-7.470716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.038695 -0.721361 -0.261612 2 6 0 -2.041785 -0.075975 0.361700 3 6 0 -2.219437 1.425013 0.445270 4 6 0 -3.567546 1.729680 1.149940 5 6 0 -4.722905 1.013310 0.368248 6 1 0 -1.169356 -0.525349 0.807995 7 1 0 -3.104455 -1.784280 -0.421516 8 8 0 -3.618957 1.173120 2.466045 9 8 0 -5.324503 0.231413 1.424373 10 6 0 -4.137011 0.177538 -0.792617 11 1 0 -4.940980 -0.395160 -1.293048 12 6 0 -3.458996 1.192125 -1.756046 13 1 0 -3.046554 0.646237 -2.623707 14 1 0 -4.205785 1.894881 -2.160316 15 6 0 -2.341054 1.952635 -1.007158 16 6 0 -4.409185 -0.159919 2.401189 17 1 0 -3.697567 -0.504913 3.149363 18 1 0 -5.176454 -0.075602 3.264646 19 1 0 -5.548151 1.672851 0.047776 20 1 0 -3.734012 2.810246 1.303458 21 1 0 -1.374329 1.817592 -1.522341 22 1 0 -2.540789 3.038097 -0.997870 23 1 0 -1.386041 1.924762 0.975378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341220 0.000000 3 C 2.403703 1.513773 0.000000 4 C 2.877457 2.491919 1.551380 0.000000 5 C 2.498473 2.893957 2.538264 1.568145 0.000000 6 H 2.162617 1.078076 2.244582 3.309592 3.897250 7 H 1.076889 2.158935 3.440078 3.877091 3.327103 8 O 3.371331 2.911353 2.470958 1.429872 2.375919 9 O 2.995871 3.464102 3.467674 2.325299 1.445228 10 C 1.515349 2.405554 2.601087 2.550874 1.545766 11 H 2.188368 3.353416 3.706963 3.517023 2.188892 12 C 2.464024 2.846299 2.537034 2.957280 2.478320 13 H 2.729446 3.231688 3.272497 3.960516 3.449158 14 H 3.436844 3.863643 3.309900 3.375268 2.727310 15 C 2.862306 2.465480 1.550072 2.491397 2.906422 16 C 3.046961 3.125883 3.336559 2.417554 2.368066 17 H 3.480763 3.270576 3.636152 3.001334 3.330303 18 H 4.173908 4.272382 4.352549 3.212415 3.127388 19 H 3.482146 3.930845 3.361512 2.267331 1.103960 20 H 3.924941 3.475747 2.224701 1.104039 2.254220 21 H 3.287223 2.753308 2.177113 3.458181 3.928633 22 H 3.863096 3.434368 2.188141 2.716482 3.275313 23 H 3.356095 2.193068 1.106938 2.197156 3.511981 6 7 8 9 10 6 H 0.000000 7 H 2.615571 0.000000 8 O 3.410934 4.165205 0.000000 9 O 4.268238 3.521213 2.209249 0.000000 10 C 3.444269 2.247803 3.446511 2.515568 0.000000 11 H 4.319315 2.462122 4.282292 2.814971 1.106698 12 C 3.842718 3.281106 4.225163 3.810270 1.554763 13 H 4.083266 3.280306 5.148866 4.663484 2.182124 14 H 4.887564 4.215753 4.718953 4.107147 2.196497 15 C 3.287561 3.858793 3.782038 4.216150 2.534257 16 C 3.628815 3.508352 1.551020 1.394675 3.223097 17 H 3.445907 3.839237 1.813533 2.482879 4.024681 18 H 4.721678 4.560762 2.150086 1.871572 4.195939 19 H 4.958212 4.259535 3.133615 2.005688 2.221157 20 H 4.236642 4.947883 2.011225 3.032270 3.389261 21 H 3.310869 4.144711 4.621788 5.177158 3.294646 22 H 4.223758 4.889297 4.079129 4.636141 3.282203 23 H 2.465362 4.319866 2.788003 4.310512 3.707618 11 12 13 14 15 11 H 0.000000 12 C 2.220387 0.000000 13 H 2.538505 1.104960 0.000000 14 H 2.556746 1.102267 1.765690 0.000000 15 C 3.514753 1.545640 2.194911 2.193247 0.000000 16 C 3.739724 4.473644 5.268418 5.007086 4.511860 17 H 4.614449 5.196143 5.922609 5.848930 5.015609 18 H 4.574947 5.455653 6.303192 5.852796 5.513760 19 H 2.538333 2.801685 3.801150 2.593629 3.387718 20 H 4.298051 3.471962 4.536316 3.613613 2.831038 21 H 4.203551 2.188987 2.319788 2.903469 1.103725 22 H 4.199440 2.196713 2.936007 2.330330 1.103726 23 H 4.813043 3.506363 4.164774 4.217159 2.200744 16 17 18 19 20 16 C 0.000000 17 H 1.088662 0.000000 18 H 1.158175 1.544249 0.000000 19 H 3.192937 4.217483 3.680150 0.000000 20 H 3.237708 3.794598 3.775582 2.482238 0.000000 21 H 5.339943 5.711067 6.399656 4.461727 3.812953 22 H 5.027108 5.575895 5.900076 3.464317 2.602270 23 H 3.939319 3.996584 4.858954 4.271658 2.530748 21 22 23 21 H 0.000000 22 H 1.767862 0.000000 23 H 2.500045 2.542965 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561337 -0.568362 1.509480 2 6 0 0.590905 0.769456 1.418699 3 6 0 0.735911 1.301239 0.008845 4 6 0 -0.420941 0.738676 -0.858334 5 6 0 -0.397209 -0.827489 -0.783206 6 1 0 0.502432 1.468069 2.235009 7 1 0 0.460915 -1.140902 2.416014 8 8 0 -1.702308 1.108383 -0.342630 9 8 0 -1.742277 -1.100471 -0.330483 10 6 0 0.711801 -1.293594 0.187481 11 1 0 0.675654 -2.393218 0.307072 12 6 0 2.056242 -0.819602 -0.433084 13 1 0 2.889368 -1.154582 0.210830 14 1 0 2.214386 -1.295529 -1.414652 15 6 0 2.053148 0.720331 -0.565746 16 6 0 -2.262907 -0.086061 0.472657 17 1 0 -2.665925 0.680079 1.132801 18 1 0 -3.342358 -0.218015 0.074232 19 1 0 -0.355789 -1.340761 -1.759712 20 1 0 -0.415232 1.137456 -1.887821 21 1 0 2.907856 1.153796 -0.018215 22 1 0 2.170785 1.025330 -1.619950 23 1 0 0.744869 2.407406 -0.031460 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0393972 1.1668522 1.0690992 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 387.9199590170 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.020922 -0.001059 -0.004549 Ang= -2.46 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) = -0.222136508648E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9994 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 0.000387343 -0.000206874 -0.000715588 2 6 -0.000491490 -0.000164117 0.002195707 3 6 0.003079721 0.000328439 0.000898640 4 6 -0.003335127 0.000445197 0.003172965 5 6 0.009736305 -0.000211903 0.002760826 6 1 0.000092704 -0.000054868 -0.000311369 7 1 -0.000530135 -0.000261251 -0.000104168 8 8 -0.000140281 -0.000891135 -0.003570296 9 8 0.002976270 -0.041441296 -0.022627535 10 6 -0.000397362 -0.001224976 -0.000649338 11 1 0.000301130 -0.000260521 -0.000941454 12 6 -0.001336103 0.000312301 -0.000395634 13 1 0.000298110 0.000517264 0.000339890 14 1 -0.000126112 0.000094549 -0.000229750 15 6 -0.000374526 0.001215657 -0.001936617 16 6 -0.026300371 0.092261961 0.058748869 17 1 0.016935427 -0.049996838 -0.035683592 18 1 -0.000992484 0.000376036 -0.000587319 19 1 -0.000634193 -0.000732794 0.000955050 20 1 0.000330330 0.000777999 -0.001192876 21 1 0.000167969 0.000284810 -0.000632073 22 1 -0.000016941 -0.000262871 -0.000666972 23 1 0.000369816 -0.000904770 0.001172636 ------------------------------------------------------------------- Cartesian Forces: Max 0.092261961 RMS 0.016649601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066584766 RMS 0.007195745 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 19 DE= -9.97D-04 DEPred=-7.47D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-01 DXNew= 5.0454D+00 7.8655D-01 Trust test= 1.33D+00 RLast= 2.62D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.00377 0.00639 0.00719 0.01031 Eigenvalues --- 0.01065 0.01611 0.01935 0.02927 0.03415 Eigenvalues --- 0.03765 0.04086 0.04453 0.04744 0.04807 Eigenvalues --- 0.04940 0.05118 0.05165 0.06057 0.07135 Eigenvalues --- 0.07365 0.07537 0.07781 0.07853 0.08040 Eigenvalues --- 0.08115 0.08765 0.09145 0.09235 0.10198 Eigenvalues --- 0.10814 0.12423 0.15722 0.15931 0.16271 Eigenvalues --- 0.17915 0.18385 0.20152 0.21116 0.24719 Eigenvalues --- 0.25810 0.27224 0.28603 0.29026 0.31100 Eigenvalues --- 0.31372 0.31478 0.32954 0.35491 0.36470 Eigenvalues --- 0.36727 0.37088 0.37132 0.37202 0.37231 Eigenvalues --- 0.37242 0.37267 0.37349 0.37963 0.41554 Eigenvalues --- 0.44852 0.56174 7.44587 RFO step: Lambda=-1.37767354D-03 EMin= 5.21123389D-04 Quartic linear search produced a step of 0.73673. Iteration 1 RMS(Cart)= 0.02219765 RMS(Int)= 0.00441513 Iteration 2 RMS(Cart)= 0.00081112 RMS(Int)= 0.00036890 Iteration 3 RMS(Cart)= 0.00001232 RMS(Int)= 0.00036878 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 0.00051 -0.00383 -0.00358 -0.00760 2.52694 R2 2.03503 0.00031 -0.00125 -0.00141 -0.00266 2.03237 R3 2.86359 -0.00009 0.00097 0.00207 0.00291 2.86651 R4 2.86062 0.00049 -0.00067 -0.00110 -0.00180 2.85882 R5 2.03727 -0.00003 -0.00067 -0.00149 -0.00215 2.03511 R6 2.93168 0.00232 -0.00907 -0.00226 -0.01134 2.92035 R7 2.92921 0.00303 -0.00226 0.00651 0.00435 2.93356 R8 2.09181 0.00043 0.00172 0.00380 0.00551 2.09732 R9 2.96337 0.00540 0.00447 0.00064 0.00404 2.96740 R10 2.70207 -0.00077 -0.00010 0.00102 0.00055 2.70262 R11 2.08633 0.00055 0.00174 0.00303 0.00477 2.09110 R12 2.73108 0.00240 -0.00055 0.00731 0.00670 2.73778 R13 2.92107 0.00176 -0.00059 0.00249 0.00182 2.92290 R14 2.08618 -0.00024 -0.00457 -0.00320 -0.00777 2.07841 R15 2.93100 -0.00531 0.00585 0.00395 0.01037 2.94137 R16 2.63555 -0.00589 0.00398 0.00069 0.00552 2.64108 R17 2.09136 0.00034 -0.00019 0.00030 0.00011 2.09146 R18 2.93808 0.00039 -0.00245 -0.00182 -0.00417 2.93391 R19 2.08807 -0.00041 0.00021 0.00006 0.00027 2.08835 R20 2.08298 0.00023 -0.00077 -0.00054 -0.00130 2.08168 R21 2.92084 -0.00049 0.00134 -0.00400 -0.00235 2.91849 R22 2.08574 0.00041 -0.00135 -0.00041 -0.00176 2.08398 R23 2.08574 -0.00026 0.00062 0.00054 0.00116 2.08690 R24 2.05727 0.00239 -0.01020 -0.00869 -0.01889 2.03838 R25 2.18863 0.00025 0.00010 0.00219 0.00229 2.19092 A1 2.20105 0.00043 -0.00136 0.00241 0.00104 2.20209 A2 1.99999 0.00010 -0.00097 -0.00026 -0.00130 1.99869 A3 2.08198 -0.00053 0.00230 -0.00234 -0.00005 2.08193 A4 1.99935 0.00013 -0.00005 -0.00073 -0.00077 1.99858 A5 2.20597 -0.00016 -0.00134 0.00126 -0.00012 2.20584 A6 2.07765 0.00005 0.00127 -0.00020 0.00102 2.07867 A7 1.89841 0.00026 0.01155 0.00267 0.01431 1.91272 A8 1.87024 0.00014 -0.00587 -0.00052 -0.00632 1.86392 A9 1.96680 -0.00032 0.00305 -0.00578 -0.00311 1.96369 A10 1.86563 0.00024 -0.00153 0.00146 -0.00043 1.86520 A11 1.92629 -0.00077 0.00166 0.00140 0.00312 1.92941 A12 1.93278 0.00049 -0.00880 0.00112 -0.00752 1.92525 A13 1.90085 -0.00142 -0.00123 -0.00222 -0.00359 1.89726 A14 1.95291 -0.00470 0.00976 0.01003 0.02079 1.97370 A15 1.96751 -0.00105 0.00114 -0.00169 -0.00075 1.96677 A16 1.82814 0.00343 0.00012 0.00135 0.00010 1.82824 A17 1.98815 0.00232 -0.00056 -0.00435 -0.00457 1.98358 A18 1.82095 0.00163 -0.00899 -0.00229 -0.01108 1.80987 A19 1.76152 0.00307 0.00325 0.00016 0.00215 1.76366 A20 1.91995 -0.00055 -0.00073 0.00022 -0.00058 1.91936 A21 2.00704 0.00095 -0.00389 -0.00230 -0.00604 2.00101 A22 1.99771 -0.00059 -0.01489 -0.00954 -0.02369 1.97402 A23 1.79691 -0.00220 0.00940 0.00239 0.01223 1.80913 A24 1.96964 -0.00042 0.00599 0.00761 0.01356 1.98320 A25 1.89058 -0.00787 -0.00821 -0.00447 -0.01461 1.87597 A26 1.97190 -0.01041 0.00269 0.00310 0.00463 1.97653 A27 1.90953 0.00008 0.00115 -0.00569 -0.00454 1.90499 A28 1.95845 -0.00008 0.00075 0.00172 0.00232 1.96077 A29 1.86311 0.00051 -0.00630 0.00235 -0.00387 1.85924 A30 1.92201 -0.00011 -0.00810 -0.00093 -0.00892 1.91309 A31 1.85232 0.00044 0.00844 0.00505 0.01322 1.86554 A32 1.95443 -0.00078 0.00458 -0.00237 0.00240 1.95682 A33 1.90389 0.00001 -0.00216 0.00142 -0.00070 1.90319 A34 1.92609 -0.00006 -0.00055 -0.00001 -0.00051 1.92558 A35 1.91375 0.00059 -0.00295 -0.00012 -0.00320 1.91054 A36 1.85445 0.00009 0.00161 -0.00002 0.00156 1.85601 A37 1.93218 -0.00089 0.00320 -0.00020 0.00302 1.93520 A38 1.93268 0.00024 0.00097 -0.00103 -0.00002 1.93266 A39 1.92118 -0.00037 0.00068 -0.00103 -0.00048 1.92070 A40 1.90392 0.00058 -0.00055 0.00257 0.00207 1.90599 A41 1.91885 0.00034 -0.00210 0.00276 0.00069 1.91954 A42 1.92533 -0.00049 0.00034 -0.00193 -0.00156 1.92377 A43 1.93594 0.00018 0.00038 -0.00168 -0.00126 1.93468 A44 1.85746 -0.00023 0.00123 -0.00057 0.00063 1.85809 A45 1.69361 0.01733 -0.00183 -0.00084 -0.00325 1.69036 A46 1.48127 0.03983 0.00964 0.00366 0.01255 1.49381 A47 1.81706 0.00117 0.00115 -0.01146 -0.01011 1.80695 A48 3.10289 -0.06658 -0.00754 -0.00857 -0.01616 3.08673 A49 1.63780 0.00567 -0.00282 0.00682 0.00468 1.64248 A50 1.51452 0.01296 0.00264 0.00454 0.00788 1.52239 D1 -3.13747 -0.00065 -0.00674 -0.00786 -0.01443 3.13129 D2 -0.01897 0.00023 -0.01540 0.00894 -0.00645 -0.02542 D3 0.02419 -0.00039 -0.00435 0.00339 -0.00097 0.02322 D4 -3.14050 0.00050 -0.01301 0.02018 0.00701 -3.13349 D5 -0.99673 -0.00082 0.00320 -0.00575 -0.00219 -0.99892 D6 -3.13541 -0.00067 0.01222 -0.00169 0.01079 -3.12462 D7 1.00050 0.00001 0.01033 -0.00141 0.00900 1.00950 D8 2.16345 -0.00059 0.00545 0.00461 0.01025 2.17370 D9 0.02477 -0.00044 0.01447 0.00867 0.02324 0.04801 D10 -2.12250 0.00024 0.01259 0.00895 0.02144 -2.10106 D11 0.98792 0.00139 -0.00129 0.00056 -0.00117 0.98675 D12 -1.02308 0.00090 -0.00228 -0.00222 -0.00451 -1.02759 D13 3.12978 0.00038 0.01090 0.00036 0.01105 3.14083 D14 -2.13241 0.00058 0.00670 -0.01493 -0.00850 -2.14092 D15 2.13978 0.00009 0.00571 -0.01770 -0.01185 2.12793 D16 0.00945 -0.00043 0.01889 -0.01513 0.00372 0.01317 D17 -0.98083 0.00008 0.01754 0.00404 0.02183 -0.95900 D18 1.03183 0.00073 0.02246 0.01004 0.03170 1.06353 D19 3.07794 -0.00107 0.01839 0.01280 0.03121 3.10915 D20 1.03315 0.00051 0.01564 0.00552 0.02137 1.05452 D21 3.04581 0.00115 0.02056 0.01152 0.03124 3.07705 D22 -1.19127 -0.00065 0.01650 0.01428 0.03075 -1.16052 D23 3.13626 0.00081 0.00499 0.00856 0.01379 -3.13314 D24 -1.13426 0.00146 0.00991 0.01456 0.02365 -1.11061 D25 0.91184 -0.00034 0.00585 0.01732 0.02317 0.93501 D26 0.93765 -0.00040 0.00482 0.00232 0.00711 0.94476 D27 -1.17716 0.00007 0.00432 0.00371 0.00802 -1.16914 D28 3.07536 -0.00019 0.00435 0.00136 0.00567 3.08103 D29 -1.09512 -0.00089 -0.00490 -0.00124 -0.00611 -1.10122 D30 3.07327 -0.00043 -0.00539 0.00015 -0.00520 3.06807 D31 1.04259 -0.00068 -0.00536 -0.00220 -0.00755 1.03505 D32 3.08911 -0.00039 -0.00086 -0.00447 -0.00534 3.08377 D33 0.97431 0.00007 -0.00135 -0.00308 -0.00443 0.96988 D34 -1.05636 -0.00018 -0.00133 -0.00543 -0.00678 -1.06315 D35 2.17274 0.00004 -0.03755 -0.02043 -0.05774 2.11500 D36 0.05617 -0.00069 -0.02179 -0.00959 -0.03136 0.02481 D37 -2.19068 -0.00042 -0.02619 -0.01841 -0.04457 -2.23525 D38 0.08094 0.00437 -0.04840 -0.03178 -0.08033 0.00061 D39 -2.03562 0.00364 -0.03264 -0.02095 -0.05395 -2.08957 D40 2.00071 0.00391 -0.03705 -0.02976 -0.06716 1.93356 D41 -1.89778 -0.00073 -0.03746 -0.02777 -0.06504 -1.96282 D42 2.26884 -0.00147 -0.02170 -0.01694 -0.03866 2.23018 D43 0.02198 -0.00120 -0.02610 -0.02576 -0.05186 -0.02988 D44 -1.72781 -0.00770 0.04621 0.02666 0.07273 -1.65507 D45 0.32883 -0.00975 0.04974 0.02993 0.07927 0.40809 D46 2.42305 -0.00487 0.04506 0.02460 0.06924 2.49229 D47 -0.53310 0.00523 0.03195 0.02323 0.05527 -0.47783 D48 1.52766 0.00620 0.02617 0.01918 0.04517 1.57283 D49 -2.61141 0.00383 0.03175 0.02484 0.05670 -2.55471 D50 0.89934 0.00093 0.01285 0.00913 0.02181 0.92115 D51 3.05962 0.00080 0.00912 0.00682 0.01581 3.07543 D52 -1.10483 0.00006 0.01524 0.00650 0.02163 -1.08320 D53 -1.06909 -0.00219 0.01810 0.01439 0.03317 -1.03592 D54 1.09119 -0.00232 0.01437 0.01208 0.02716 1.11835 D55 -3.07326 -0.00306 0.02049 0.01175 0.03299 -3.04028 D56 -3.11672 0.00141 0.01188 0.01247 0.02434 -3.09238 D57 -0.95644 0.00128 0.00816 0.01016 0.01834 -0.93810 D58 1.16229 0.00054 0.01428 0.00983 0.02416 1.18645 D59 -0.61634 0.00593 -0.03059 -0.01629 -0.04632 -0.66267 D60 2.50538 -0.02839 -0.03245 -0.02839 -0.06121 2.44417 D61 -2.28790 -0.00475 -0.02734 -0.02147 -0.04885 -2.33675 D62 0.70760 -0.00518 -0.00265 -0.00569 -0.00875 0.69885 D63 -1.89719 0.00147 -0.08672 0.22523 0.13843 -1.75876 D64 2.53569 -0.00141 -0.00210 -0.01639 -0.01865 2.51704 D65 1.13421 -0.00032 -0.00526 0.00214 -0.00310 1.13111 D66 -3.11785 -0.00024 -0.00489 0.00293 -0.00191 -3.11976 D67 -0.98438 0.00041 -0.00600 0.00156 -0.00438 -0.98877 D68 -3.11336 0.00023 -0.00283 -0.00084 -0.00379 -3.11715 D69 -1.08224 0.00031 -0.00245 -0.00005 -0.00260 -1.08484 D70 1.05123 0.00096 -0.00356 -0.00142 -0.00508 1.04616 D71 -1.01557 -0.00007 -0.00480 -0.00012 -0.00485 -1.02042 D72 1.01556 0.00000 -0.00442 0.00067 -0.00367 1.01189 D73 -3.13416 0.00066 -0.00553 -0.00070 -0.00614 -3.14030 D74 0.03619 -0.00030 -0.00027 -0.00167 -0.00197 0.03422 D75 2.13813 -0.00013 -0.00030 -0.00037 -0.00070 2.13744 D76 -2.09141 -0.00060 0.00166 -0.00333 -0.00167 -2.09308 D77 -2.06529 -0.00012 0.00228 -0.00323 -0.00094 -2.06623 D78 0.03665 0.00005 0.00225 -0.00193 0.00033 0.03698 D79 2.09029 -0.00042 0.00422 -0.00489 -0.00064 2.08965 D80 2.16572 0.00018 -0.00230 -0.00243 -0.00475 2.16097 D81 -2.01551 0.00035 -0.00232 -0.00114 -0.00348 -2.01900 D82 0.03813 -0.00012 -0.00036 -0.00409 -0.00445 0.03367 Item Value Threshold Converged? Maximum Force 0.066585 0.000450 NO RMS Force 0.007196 0.000300 NO Maximum Displacement 0.105811 0.001800 NO RMS Displacement 0.022415 0.001200 NO Predicted change in Energy=-8.757429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.050217 -0.721179 -0.269231 2 6 0 -2.059470 -0.085119 0.364768 3 6 0 -2.234248 1.414750 0.456844 4 6 0 -3.578941 1.738375 1.146242 5 6 0 -4.732044 1.010370 0.367687 6 1 0 -1.189580 -0.539248 0.808445 7 1 0 -3.112661 -1.779801 -0.448342 8 8 0 -3.662119 1.229113 2.480073 9 8 0 -5.296944 0.185128 1.415926 10 6 0 -4.142326 0.187119 -0.801441 11 1 0 -4.951257 -0.377100 -1.303628 12 6 0 -3.450977 1.194857 -1.759009 13 1 0 -3.037319 0.644960 -2.623738 14 1 0 -4.189264 1.903500 -2.166724 15 6 0 -2.335262 1.944759 -0.998750 16 6 0 -4.373945 -0.153280 2.409321 17 1 0 -3.655949 -0.467520 3.150434 18 1 0 -5.152384 -0.101758 3.266967 19 1 0 -5.567458 1.661363 0.071105 20 1 0 -3.744349 2.825483 1.270031 21 1 0 -1.366143 1.801361 -1.505109 22 1 0 -2.526855 3.032331 -0.991909 23 1 0 -1.394832 1.908479 0.989188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337200 0.000000 3 C 2.398995 1.512822 0.000000 4 C 2.886611 2.498925 1.545381 0.000000 5 C 2.496492 2.888383 2.531888 1.570282 0.000000 6 H 2.157882 1.076936 2.243449 3.318241 3.891612 7 H 1.075482 2.154601 3.434549 3.890717 3.327666 8 O 3.425892 2.961453 2.483290 1.430165 2.377974 9 O 2.951090 3.414558 3.436847 2.331703 1.448772 10 C 1.516890 2.402592 2.594441 2.552895 1.546730 11 H 2.191420 3.351303 3.700288 3.515729 2.183214 12 C 2.459927 2.843424 2.537477 2.958424 2.489579 13 H 2.722168 3.228060 3.275284 3.962532 3.457491 14 H 3.433198 3.859933 3.308183 3.372759 2.741447 15 C 2.854922 2.460823 1.552375 2.488036 2.912868 16 C 3.041284 3.088954 3.293810 2.409515 2.377096 17 H 3.482149 3.233405 3.580447 2.981391 3.329538 18 H 4.160227 4.241362 4.325749 3.218585 3.133583 19 H 3.482648 3.929684 3.364507 2.261869 1.099849 20 H 3.928098 3.482804 2.220776 1.106565 2.254862 21 H 3.275165 2.745169 2.179986 3.453999 3.932217 22 H 3.858109 3.431839 2.191136 2.711623 3.286288 23 H 3.352464 2.192277 1.109855 2.196346 3.511388 6 7 8 9 10 6 H 0.000000 7 H 2.610886 0.000000 8 O 3.469134 4.234511 0.000000 9 O 4.214759 3.479588 2.212457 0.000000 10 C 3.440647 2.248035 3.476304 2.499973 0.000000 11 H 4.317101 2.465668 4.307922 2.798495 1.106754 12 C 3.835735 3.268164 4.244475 3.808853 1.552558 13 H 4.073864 3.258449 5.174987 4.651477 2.179776 14 H 4.880241 4.204595 4.724976 4.124941 2.193664 15 C 3.278542 3.844431 3.791426 4.206961 2.528579 16 C 3.584963 3.521739 1.556507 1.397598 3.237053 17 H 3.401916 3.868906 1.824277 2.475345 4.035150 18 H 4.683967 4.558489 2.147396 1.878711 4.201859 19 H 4.955015 4.258810 3.101658 2.015189 2.228393 20 H 4.249861 4.955853 2.004834 3.066482 3.377921 21 H 3.295779 4.122112 4.634722 5.157117 3.287571 22 H 4.217317 4.878038 4.073706 4.645173 3.277386 23 H 2.462959 4.315187 2.797296 4.287018 3.703803 11 12 13 14 15 11 H 0.000000 12 C 2.220194 0.000000 13 H 2.539774 1.105105 0.000000 14 H 2.554741 1.101578 1.766286 0.000000 15 C 3.511041 1.544398 2.196121 2.191618 0.000000 16 C 3.764223 4.477088 5.268343 5.020422 4.491430 17 H 4.639469 5.187306 5.912814 5.846224 4.977854 18 H 4.583297 5.462274 6.303292 5.871427 5.506428 19 H 2.534744 2.836624 3.833648 2.639304 3.416430 20 H 4.282159 3.452548 4.518408 3.585984 2.812217 21 H 4.199921 2.186057 2.319790 2.901410 1.102794 22 H 4.195130 2.195166 2.936491 2.327671 1.104340 23 H 4.809266 3.505649 4.165030 4.215288 2.199460 16 17 18 19 20 16 C 0.000000 17 H 1.078663 0.000000 18 H 1.159387 1.544888 0.000000 19 H 3.191341 4.203365 3.673475 0.000000 20 H 3.250755 3.793099 3.813012 2.473121 0.000000 21 H 5.309450 5.662607 6.382022 4.489444 3.795536 22 H 5.012806 5.539207 5.903723 3.500689 2.577101 23 H 3.891368 3.927977 4.832032 4.279574 2.537715 21 22 23 21 H 0.000000 22 H 1.768026 0.000000 23 H 2.496761 2.543475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573754 -0.650174 1.472909 2 6 0 0.575188 0.686926 1.456632 3 6 0 0.705391 1.297655 0.078703 4 6 0 -0.428649 0.772268 -0.830212 5 6 0 -0.392285 -0.797582 -0.824374 6 1 0 0.481250 1.336326 2.310592 7 1 0 0.500287 -1.274254 2.345714 8 8 0 -1.733257 1.108074 -0.350000 9 8 0 -1.718772 -1.104237 -0.329058 10 6 0 0.734819 -1.296429 0.110056 11 1 0 0.711465 -2.401665 0.163085 12 6 0 2.072374 -0.767370 -0.474305 13 1 0 2.907443 -1.125709 0.154590 14 1 0 2.241469 -1.183064 -1.480327 15 6 0 2.039825 0.776043 -0.518854 16 6 0 -2.249470 -0.099799 0.485033 17 1 0 -2.644321 0.642779 1.160447 18 1 0 -3.334365 -0.248897 0.104308 19 1 0 -0.374469 -1.259712 -1.822265 20 1 0 -0.401364 1.213160 -1.844784 21 1 0 2.882712 1.191936 0.057973 22 1 0 2.158295 1.141952 -1.554056 23 1 0 0.702161 2.407225 0.103662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0397816 1.1678199 1.0705298 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 387.9818033558 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999717 -0.023102 -0.000534 -0.005628 Ang= -2.73 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) = -0.237154251849E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9994 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 -0.003323705 -0.001964973 -0.003868924 2 6 0.002434589 0.001735032 0.004886036 3 6 0.007464962 0.002096928 0.000057166 4 6 -0.007090201 0.002476245 0.004252669 5 6 0.013712823 -0.002830804 0.005005145 6 1 0.000746673 -0.000221558 0.000186686 7 1 -0.000980651 -0.001201079 0.000027946 8 8 -0.000097920 -0.004751497 -0.005650564 9 8 0.004821272 -0.038883110 -0.020454530 10 6 -0.001587355 -0.001987094 -0.000116297 11 1 0.000622005 -0.000592878 -0.001343594 12 6 -0.002096496 0.000554959 -0.000187282 13 1 0.000381947 0.000727079 0.000289699 14 1 -0.000372920 0.000360213 -0.000512904 15 6 -0.000467887 0.001990721 -0.001581424 16 6 -0.034407240 0.094345644 0.055629471 17 1 0.022063500 -0.049613168 -0.033982381 18 1 -0.000697602 0.000090859 -0.001720065 19 1 -0.001985060 -0.000931034 0.000412809 20 1 0.000629266 0.000183013 -0.001355889 21 1 0.000688654 0.000303727 -0.000517383 22 1 0.000189901 -0.000519161 -0.000526003 23 1 -0.000648556 -0.001368067 0.001069613 ------------------------------------------------------------------- Cartesian Forces: Max 0.094345644 RMS 0.016918154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066956267 RMS 0.007446102 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -1.50D-03 DEPred=-8.76D-04 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D+00 9.4591D-01 Trust test= 1.71D+00 RLast= 3.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.00366 0.00522 0.00719 0.01019 Eigenvalues --- 0.01061 0.01605 0.01942 0.02889 0.03413 Eigenvalues --- 0.03766 0.04097 0.04444 0.04731 0.04850 Eigenvalues --- 0.04943 0.05145 0.05191 0.06072 0.07098 Eigenvalues --- 0.07372 0.07536 0.07776 0.07826 0.08009 Eigenvalues --- 0.08107 0.08854 0.09167 0.09287 0.10172 Eigenvalues --- 0.10858 0.12442 0.15685 0.15919 0.16234 Eigenvalues --- 0.17878 0.18557 0.20153 0.20880 0.24800 Eigenvalues --- 0.25838 0.27311 0.28615 0.29010 0.31365 Eigenvalues --- 0.31478 0.32674 0.32930 0.35571 0.36278 Eigenvalues --- 0.36654 0.37086 0.37118 0.37224 0.37231 Eigenvalues --- 0.37257 0.37316 0.37326 0.38042 0.41675 Eigenvalues --- 0.45559 0.58319 4.36377 RFO step: Lambda=-3.36030581D-03 EMin= 9.79687923D-04 Quartic linear search produced a step of 1.07763. Iteration 1 RMS(Cart)= 0.03223727 RMS(Int)= 0.01133032 Iteration 2 RMS(Cart)= 0.00208769 RMS(Int)= 0.00140234 Iteration 3 RMS(Cart)= 0.00022038 RMS(Int)= 0.00135629 Iteration 4 RMS(Cart)= 0.00000670 RMS(Int)= 0.00135627 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52694 0.00546 -0.00819 0.01110 0.00267 2.52962 R2 2.03237 0.00123 -0.00287 0.00005 -0.00281 2.02955 R3 2.86651 -0.00045 0.00314 0.00152 0.00452 2.87103 R4 2.85882 0.00101 -0.00194 0.00433 0.00233 2.86115 R5 2.03511 0.00077 -0.00232 0.00051 -0.00181 2.03331 R6 2.92035 0.00432 -0.01222 -0.00895 -0.02154 2.89880 R7 2.93356 0.00279 0.00469 0.00083 0.00575 2.93931 R8 2.09732 -0.00059 0.00594 0.00277 0.00871 2.10603 R9 2.96740 0.00402 0.00435 0.00032 0.00322 2.97062 R10 2.70262 -0.00212 0.00060 -0.00440 -0.00511 2.69751 R11 2.09110 -0.00007 0.00514 0.00372 0.00886 2.09996 R12 2.73778 0.00078 0.00722 -0.00662 0.00144 2.73922 R13 2.92290 0.00179 0.00196 -0.00383 -0.00187 2.92103 R14 2.07841 0.00085 -0.00837 -0.00559 -0.01396 2.06445 R15 2.94137 -0.00753 0.01117 -0.00533 0.00627 2.94764 R16 2.64108 -0.00681 0.00595 -0.01817 -0.01125 2.62982 R17 2.09146 0.00046 0.00011 0.00138 0.00150 2.09296 R18 2.93391 0.00126 -0.00449 0.00254 -0.00163 2.93228 R19 2.08835 -0.00045 0.00029 0.00112 0.00141 2.08976 R20 2.08168 0.00067 -0.00140 0.00115 -0.00025 2.08143 R21 2.91849 0.00087 -0.00253 0.00852 0.00681 2.92530 R22 2.08398 0.00080 -0.00189 -0.00019 -0.00209 2.08189 R23 2.08690 -0.00055 0.00125 0.00148 0.00274 2.08964 R24 2.03838 0.00579 -0.02036 -0.00423 -0.02460 2.01378 R25 2.19092 -0.00080 0.00247 -0.00025 0.00222 2.19315 A1 2.20209 0.00084 0.00112 0.00314 0.00404 2.20613 A2 1.99869 -0.00035 -0.00140 -0.00300 -0.00444 1.99425 A3 2.08193 -0.00049 -0.00005 -0.00062 -0.00089 2.08104 A4 1.99858 -0.00037 -0.00083 -0.00097 -0.00177 1.99680 A5 2.20584 0.00029 -0.00013 0.00181 0.00149 2.20733 A6 2.07867 0.00009 0.00110 -0.00126 -0.00032 2.07835 A7 1.91272 0.00006 0.01543 0.01188 0.02740 1.94012 A8 1.86392 0.00095 -0.00681 -0.00389 -0.01055 1.85337 A9 1.96369 -0.00056 -0.00335 -0.00187 -0.00601 1.95769 A10 1.86520 -0.00078 -0.00046 -0.00259 -0.00390 1.86130 A11 1.92941 -0.00041 0.00336 0.00170 0.00541 1.93482 A12 1.92525 0.00077 -0.00811 -0.00541 -0.01318 1.91208 A13 1.89726 -0.00116 -0.00387 -0.00196 -0.00583 1.89143 A14 1.97370 -0.00516 0.02240 0.01985 0.04509 2.01878 A15 1.96677 -0.00177 -0.00080 -0.00182 -0.00299 1.96378 A16 1.82824 0.00321 0.00011 -0.00594 -0.00939 1.81886 A17 1.98358 0.00298 -0.00492 -0.00070 -0.00529 1.97829 A18 1.80987 0.00222 -0.01194 -0.00904 -0.02089 1.78898 A19 1.76366 0.00264 0.00231 0.00621 0.00654 1.77021 A20 1.91936 0.00037 -0.00063 0.00488 0.00362 1.92298 A21 2.00101 0.00082 -0.00650 -0.00607 -0.01218 1.98883 A22 1.97402 0.00021 -0.02553 -0.00706 -0.03131 1.94271 A23 1.80913 -0.00268 0.01318 -0.00082 0.01329 1.82243 A24 1.98320 -0.00109 0.01461 0.00236 0.01702 2.00022 A25 1.87597 -0.00573 -0.01575 -0.00661 -0.02805 1.84792 A26 1.97653 -0.00902 0.00499 0.00099 -0.00025 1.97629 A27 1.90499 0.00027 -0.00489 -0.00192 -0.00670 1.89829 A28 1.96077 -0.00065 0.00250 -0.00004 0.00210 1.96287 A29 1.85924 0.00107 -0.00417 -0.00141 -0.00546 1.85378 A30 1.91309 0.00045 -0.00961 -0.00417 -0.01362 1.89946 A31 1.86554 -0.00059 0.01425 0.00142 0.01506 1.88060 A32 1.95682 -0.00052 0.00258 0.00614 0.00919 1.96601 A33 1.90319 0.00001 -0.00075 -0.00098 -0.00167 1.90153 A34 1.92558 -0.00008 -0.00055 0.00082 0.00033 1.92591 A35 1.91054 0.00088 -0.00345 0.00130 -0.00234 1.90821 A36 1.85601 0.00008 0.00168 -0.00044 0.00121 1.85722 A37 1.93520 -0.00108 0.00326 0.00084 0.00410 1.93930 A38 1.93266 0.00015 -0.00002 -0.00158 -0.00151 1.93114 A39 1.92070 -0.00031 -0.00052 -0.00355 -0.00437 1.91633 A40 1.90599 0.00040 0.00223 -0.00058 0.00175 1.90774 A41 1.91954 0.00019 0.00074 -0.00105 -0.00022 1.91932 A42 1.92377 -0.00014 -0.00168 0.00275 0.00115 1.92492 A43 1.93468 0.00013 -0.00136 0.00230 0.00104 1.93572 A44 1.85809 -0.00025 0.00068 0.00024 0.00086 1.85896 A45 1.69036 0.01622 -0.00350 0.00869 0.00632 1.69669 A46 1.49381 0.03560 0.01352 0.03308 0.05025 1.54407 A47 1.80695 0.00178 -0.01090 -0.00084 -0.01206 1.79489 A48 3.08673 -0.06696 -0.01741 -0.03522 -0.05394 3.03279 A49 1.64248 0.00943 0.00504 -0.00130 -0.00027 1.64220 A50 1.52239 0.01917 0.00849 -0.00441 -0.00204 1.52036 D1 3.13129 -0.00069 -0.01555 -0.00836 -0.02368 3.10760 D2 -0.02542 0.00020 -0.00696 -0.04233 -0.04943 -0.07486 D3 0.02322 -0.00079 -0.00104 0.00870 0.00754 0.03076 D4 -3.13349 0.00011 0.00755 -0.02528 -0.01821 3.13149 D5 -0.99892 -0.00034 -0.00236 -0.00301 -0.00465 -1.00357 D6 -3.12462 -0.00066 0.01163 0.00364 0.01581 -3.10881 D7 1.00950 -0.00034 0.00969 -0.00303 0.00678 1.01628 D8 2.17370 -0.00045 0.01105 0.01269 0.02404 2.19774 D9 0.04801 -0.00078 0.02504 0.01935 0.04449 0.09250 D10 -2.10106 -0.00045 0.02310 0.01267 0.03546 -2.06560 D11 0.98675 0.00100 -0.00126 -0.01128 -0.01355 0.97320 D12 -1.02759 0.00137 -0.00486 -0.01212 -0.01696 -1.04455 D13 3.14083 0.00012 0.01191 -0.00170 0.00961 -3.13274 D14 -2.14092 0.00017 -0.00917 0.02000 0.01012 -2.13079 D15 2.12793 0.00055 -0.01277 0.01915 0.00672 2.13465 D16 0.01317 -0.00071 0.00400 0.02958 0.03328 0.04645 D17 -0.95900 0.00020 0.02353 0.01593 0.04001 -0.91899 D18 1.06353 0.00042 0.03416 0.01893 0.05128 1.11480 D19 3.10915 -0.00151 0.03363 0.01971 0.05354 -3.12050 D20 1.05452 0.00093 0.02303 0.01596 0.03932 1.09384 D21 3.07705 0.00115 0.03366 0.01896 0.05059 3.12764 D22 -1.16052 -0.00078 0.03314 0.01974 0.05285 -1.10766 D23 -3.13314 0.00115 0.01486 0.00881 0.02408 -3.10905 D24 -1.11061 0.00137 0.02549 0.01181 0.03535 -1.07526 D25 0.93501 -0.00056 0.02496 0.01259 0.03762 0.97262 D26 0.94476 -0.00036 0.00766 0.00534 0.01287 0.95763 D27 -1.16914 -0.00025 0.00864 0.00454 0.01308 -1.15606 D28 3.08103 -0.00028 0.00611 0.00519 0.01114 3.09217 D29 -1.10122 -0.00052 -0.00658 -0.00519 -0.01161 -1.11283 D30 3.06807 -0.00040 -0.00560 -0.00599 -0.01140 3.05667 D31 1.03505 -0.00044 -0.00813 -0.00534 -0.01333 1.02171 D32 3.08377 0.00001 -0.00575 -0.00261 -0.00843 3.07534 D33 0.96988 0.00013 -0.00477 -0.00342 -0.00822 0.96165 D34 -1.06315 0.00010 -0.00731 -0.00277 -0.01015 -1.07330 D35 2.11500 0.00088 -0.06222 -0.01974 -0.08175 2.03324 D36 0.02481 -0.00091 -0.03379 -0.01702 -0.05082 -0.02601 D37 -2.23525 -0.00043 -0.04803 -0.01951 -0.06733 -2.30258 D38 0.00061 0.00575 -0.08657 -0.03873 -0.12646 -0.12584 D39 -2.08957 0.00395 -0.05814 -0.03602 -0.09553 -2.18509 D40 1.93356 0.00443 -0.07237 -0.03850 -0.11204 1.82152 D41 -1.96282 -0.00015 -0.07009 -0.02421 -0.09410 -2.05692 D42 2.23018 -0.00195 -0.04166 -0.02149 -0.06317 2.16701 D43 -0.02988 -0.00146 -0.05589 -0.02398 -0.07968 -0.10956 D44 -1.65507 -0.00979 0.07838 0.02458 0.10345 -1.55162 D45 0.40809 -0.01191 0.08542 0.02897 0.11452 0.52261 D46 2.49229 -0.00621 0.07462 0.02167 0.09597 2.58826 D47 -0.47783 0.00430 0.05957 0.03558 0.09534 -0.38249 D48 1.57283 0.00635 0.04868 0.04179 0.08963 1.66245 D49 -2.55471 0.00334 0.06110 0.04009 0.10122 -2.45348 D50 0.92115 0.00144 0.02350 0.01231 0.03546 0.95661 D51 3.07543 0.00110 0.01703 0.00828 0.02508 3.10051 D52 -1.08320 0.00037 0.02331 0.01416 0.03735 -1.04585 D53 -1.03592 -0.00213 0.03574 0.00573 0.04285 -0.99307 D54 1.11835 -0.00247 0.02927 0.00170 0.03247 1.15082 D55 -3.04028 -0.00320 0.03555 0.00758 0.04474 -2.99553 D56 -3.09238 0.00198 0.02623 0.01020 0.03631 -3.05607 D57 -0.93810 0.00164 0.01977 0.00617 0.02593 -0.91217 D58 1.18645 0.00091 0.02604 0.01205 0.03820 1.22465 D59 -0.66267 0.00796 -0.04992 -0.01270 -0.06450 -0.72717 D60 2.44417 -0.03463 -0.06597 -0.01712 -0.07468 2.36949 D61 -2.33675 -0.00622 -0.05265 -0.01344 -0.06400 -2.40075 D62 0.69885 -0.00591 -0.00943 -0.01610 -0.02474 0.67410 D63 -1.75876 0.00083 0.14918 -0.43327 -0.28245 -2.04121 D64 2.51704 -0.00107 -0.02010 -0.01622 -0.03634 2.48069 D65 1.13111 -0.00041 -0.00334 -0.00296 -0.00627 1.12484 D66 -3.11976 -0.00035 -0.00206 -0.00360 -0.00560 -3.12536 D67 -0.98877 0.00036 -0.00472 -0.00419 -0.00881 -0.99758 D68 -3.11715 0.00014 -0.00409 -0.00517 -0.00941 -3.12657 D69 -1.08484 0.00019 -0.00281 -0.00581 -0.00874 -1.09358 D70 1.04616 0.00091 -0.00547 -0.00639 -0.01196 1.03420 D71 -1.02042 0.00000 -0.00523 -0.00577 -0.01086 -1.03129 D72 1.01189 0.00005 -0.00395 -0.00640 -0.01019 1.00170 D73 -3.14030 0.00077 -0.00662 -0.00699 -0.01341 3.12948 D74 0.03422 -0.00043 -0.00212 0.00010 -0.00205 0.03217 D75 2.13744 -0.00022 -0.00075 -0.00114 -0.00195 2.13549 D76 -2.09308 -0.00054 -0.00180 0.00228 0.00048 -2.09260 D77 -2.06623 -0.00033 -0.00101 -0.00006 -0.00105 -2.06728 D78 0.03698 -0.00012 0.00035 -0.00130 -0.00095 0.03604 D79 2.08965 -0.00044 -0.00069 0.00212 0.00148 2.09113 D80 2.16097 0.00016 -0.00512 0.00095 -0.00417 2.15680 D81 -2.01900 0.00037 -0.00375 -0.00028 -0.00407 -2.02307 D82 0.03367 0.00005 -0.00480 0.00314 -0.00164 0.03203 Item Value Threshold Converged? Maximum Force 0.066956 0.000450 NO RMS Force 0.007446 0.000300 NO Maximum Displacement 0.164240 0.001800 NO RMS Displacement 0.032279 0.001200 NO Predicted change in Energy=-2.588487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.063515 -0.728716 -0.288616 2 6 0 -2.072468 -0.101109 0.356229 3 6 0 -2.251770 1.397850 0.471706 4 6 0 -3.587947 1.745852 1.140004 5 6 0 -4.736250 0.995835 0.371882 6 1 0 -1.213192 -0.561638 0.811520 7 1 0 -3.118548 -1.779331 -0.504583 8 8 0 -3.732781 1.316025 2.493488 9 8 0 -5.244045 0.114123 1.404294 10 6 0 -4.150247 0.194500 -0.812930 11 1 0 -4.970606 -0.357861 -1.311491 12 6 0 -3.444450 1.199874 -1.761001 13 1 0 -3.030512 0.648310 -2.625491 14 1 0 -4.173448 1.917289 -2.169728 15 6 0 -2.327704 1.939011 -0.984557 16 6 0 -4.326001 -0.124846 2.422508 17 1 0 -3.625788 -0.419122 3.169975 18 1 0 -5.128138 -0.115104 3.261190 19 1 0 -5.586612 1.631611 0.114699 20 1 0 -3.752519 2.842161 1.216862 21 1 0 -1.354992 1.789696 -1.479791 22 1 0 -2.510408 3.029542 -0.973130 23 1 0 -1.402603 1.882988 1.006110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338615 0.000000 3 C 2.399855 1.514056 0.000000 4 C 2.905077 2.514408 1.533981 0.000000 5 C 2.491661 2.880845 2.518774 1.571985 0.000000 6 H 2.159146 1.075979 2.243593 3.327442 3.876975 7 H 1.073993 2.156782 3.434956 3.918152 3.329669 8 O 3.516958 3.054962 2.507528 1.427462 2.368688 9 O 2.886353 3.347188 3.386944 2.339882 1.449533 10 C 1.519283 2.402392 2.588930 2.556722 1.545741 11 H 2.195633 3.353568 3.695184 3.513857 2.172824 12 C 2.456112 2.838583 2.539027 2.955421 2.501913 13 H 2.712614 3.220268 3.280377 3.961601 3.466203 14 H 3.431017 3.855971 3.307543 3.365491 2.761451 15 C 2.853510 2.454576 1.555417 2.477757 2.920719 16 C 3.051020 3.057530 3.229035 2.385173 2.372613 17 H 3.517649 3.229722 3.531285 2.968051 3.326342 18 H 4.152145 4.216173 4.282960 3.214775 3.120234 19 H 3.478480 3.925541 3.362034 2.249214 1.092461 20 H 3.936033 3.496585 2.212135 1.111254 2.256244 21 H 3.268080 2.731462 2.183138 3.442577 3.935964 22 H 3.859921 3.429280 2.194735 2.697088 3.301423 23 H 3.354988 2.192648 1.114464 2.193732 3.507490 6 7 8 9 10 6 H 0.000000 7 H 2.616349 0.000000 8 O 3.564122 4.352808 0.000000 9 O 4.129868 3.427349 2.216942 0.000000 10 C 3.440476 2.248442 3.516318 2.473648 0.000000 11 H 4.320516 2.470181 4.337278 2.770024 1.107545 12 C 3.833967 3.249686 4.265830 3.799538 1.551698 13 H 4.071814 3.224817 5.209892 4.628634 2.178332 14 H 4.878118 4.189335 4.722425 4.143818 2.193044 15 C 3.274336 3.831693 3.802519 4.188302 2.528722 16 C 3.532088 3.572551 1.559826 1.391643 3.255906 17 H 3.376868 3.950929 1.865427 2.453719 4.063880 18 H 4.639728 4.581391 2.141149 1.874577 4.201258 19 H 4.941933 4.255511 3.032313 2.020687 2.233590 20 H 4.265950 4.972271 1.989788 3.114799 3.359814 21 H 3.286181 4.098672 4.654588 5.123497 3.286763 22 H 4.214774 4.869766 4.055586 4.650224 3.279054 23 H 2.459662 4.317318 2.821962 4.247836 3.702627 11 12 13 14 15 11 H 0.000000 12 C 2.226601 0.000000 13 H 2.550086 1.105853 0.000000 14 H 2.558973 1.101445 1.767577 0.000000 15 C 3.516737 1.548001 2.202841 2.193598 0.000000 16 C 3.796388 4.475909 5.268620 5.028143 4.456544 17 H 4.679298 5.193126 5.922938 5.854160 4.950349 18 H 4.581829 5.457689 6.295700 5.876813 5.485270 19 H 2.524180 2.879845 3.874167 2.701343 3.453019 20 H 4.256343 3.414627 4.483074 3.535755 2.773450 21 H 4.208681 2.189247 2.328682 2.904478 1.101690 22 H 4.200186 2.200194 2.944667 2.331234 1.105788 23 H 4.808672 3.506093 4.166898 4.214820 2.195839 16 17 18 19 20 16 C 0.000000 17 H 1.065648 0.000000 18 H 1.160562 1.535514 0.000000 19 H 3.162319 4.169538 3.627894 0.000000 20 H 3.253551 3.803509 3.849288 2.458474 0.000000 21 H 5.265007 5.626341 6.351519 4.524821 3.758691 22 H 4.977640 5.504787 5.888189 3.549735 2.524682 23 H 3.818879 3.863233 4.791384 4.285293 2.546868 21 22 23 21 H 0.000000 22 H 1.768872 0.000000 23 H 2.488106 2.541498 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603793 -0.793990 1.402606 2 6 0 0.573910 0.539433 1.516540 3 6 0 0.663127 1.282016 0.200115 4 6 0 -0.441993 0.833572 -0.764616 5 6 0 -0.392934 -0.733390 -0.880208 6 1 0 0.459688 1.101133 2.427132 7 1 0 0.582651 -1.503194 2.208858 8 8 0 -1.778144 1.112524 -0.346843 9 8 0 -1.682877 -1.102317 -0.331497 10 6 0 0.763808 -1.295349 -0.022615 11 1 0 0.751518 -2.401000 -0.086186 12 6 0 2.086807 -0.681179 -0.551987 13 1 0 2.930869 -1.082776 0.038936 14 1 0 2.262135 -0.989972 -1.594622 15 6 0 2.014820 0.861397 -0.444343 16 6 0 -2.229692 -0.122669 0.491883 17 1 0 -2.641069 0.550273 1.208487 18 1 0 -3.315598 -0.301531 0.123479 19 1 0 -0.418597 -1.103312 -1.907812 20 1 0 -0.384453 1.349663 -1.747073 21 1 0 2.845687 1.240552 0.171792 22 1 0 2.121346 1.331823 -1.439390 23 1 0 0.644112 2.387645 0.338876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0379870 1.1696665 1.0722343 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 388.0990928615 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999111 -0.041351 -0.002425 -0.007791 Ang= -4.83 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) = -0.264178828034E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9993 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 -0.001257073 0.000609704 -0.005372829 2 6 -0.001752651 0.001113197 0.007422648 3 6 0.015851682 0.002513776 -0.001882669 4 6 -0.013804278 0.007717027 0.004283753 5 6 0.018267775 -0.003783186 0.004399743 6 1 0.001465696 -0.000290557 -0.000585031 7 1 -0.001334492 -0.001937484 0.000837596 8 8 0.002576026 -0.014423182 -0.005980047 9 8 0.002826904 -0.035186423 -0.021049110 10 6 -0.001355865 -0.002873899 -0.000325100 11 1 0.001587425 -0.000617351 -0.002251910 12 6 -0.001763261 0.001644666 0.000806356 13 1 0.000525107 0.001291024 0.000735974 14 1 -0.000306142 0.000351864 -0.000478315 15 6 -0.002654779 0.001503905 -0.002215280 16 6 -0.042474598 0.092873135 0.057387605 17 1 0.029078399 -0.046630614 -0.031700627 18 1 -0.000557315 0.000363839 -0.000672518 19 1 -0.004890970 -0.000154169 -0.000979534 20 1 0.001042017 -0.000586993 -0.002027881 21 1 0.000835129 0.000169733 -0.000613738 22 1 0.000233128 -0.001434338 -0.000755397 23 1 -0.002137864 -0.002233673 0.001016310 ------------------------------------------------------------------- Cartesian Forces: Max 0.092873135 RMS 0.017350119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061147721 RMS 0.006818931 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -2.70D-03 DEPred=-2.59D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.30D-01 DXNew= 5.0454D+00 1.5906D+00 Trust test= 1.04D+00 RLast= 5.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00384 0.00676 0.00744 0.01026 Eigenvalues --- 0.01155 0.01621 0.01953 0.02878 0.03429 Eigenvalues --- 0.03688 0.04088 0.04431 0.04699 0.04926 Eigenvalues --- 0.04962 0.05135 0.05236 0.06012 0.07050 Eigenvalues --- 0.07355 0.07502 0.07792 0.07801 0.07969 Eigenvalues --- 0.08079 0.08967 0.09237 0.09320 0.10121 Eigenvalues --- 0.10914 0.12523 0.15739 0.15864 0.16121 Eigenvalues --- 0.17987 0.18659 0.20155 0.22438 0.24354 Eigenvalues --- 0.25767 0.27078 0.28578 0.28998 0.31327 Eigenvalues --- 0.31477 0.32026 0.32926 0.35190 0.35737 Eigenvalues --- 0.36730 0.37088 0.37100 0.37218 0.37232 Eigenvalues --- 0.37257 0.37302 0.37323 0.38034 0.41370 Eigenvalues --- 0.45740 0.56154 2.31291 RFO step: Lambda=-4.74806182D-03 EMin= 2.61694446D-03 Quartic linear search produced a step of 0.11873. Iteration 1 RMS(Cart)= 0.02230913 RMS(Int)= 0.00511532 Iteration 2 RMS(Cart)= 0.00123752 RMS(Int)= 0.00070517 Iteration 3 RMS(Cart)= 0.00005978 RMS(Int)= 0.00070346 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00070346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52962 0.00424 0.00032 -0.02874 -0.02864 2.50097 R2 2.02955 0.00180 -0.00033 -0.00467 -0.00500 2.02455 R3 2.87103 -0.00063 0.00054 0.00359 0.00403 2.87506 R4 2.86115 0.00020 0.00028 -0.00508 -0.00489 2.85626 R5 2.03331 0.00105 -0.00021 -0.00480 -0.00501 2.02829 R6 2.89880 0.00718 -0.00256 -0.00678 -0.00931 2.88949 R7 2.93931 0.00269 0.00068 0.01894 0.01972 2.95904 R8 2.10603 -0.00211 0.00103 0.00923 0.01026 2.11630 R9 2.97062 0.00443 0.00038 -0.00718 -0.00846 2.96216 R10 2.69751 -0.00133 -0.00061 0.00947 0.00890 2.70641 R11 2.09996 -0.00087 0.00105 0.01059 0.01164 2.11160 R12 2.73922 0.00538 0.00017 0.01909 0.01859 2.75781 R13 2.92103 0.00333 -0.00022 0.01217 0.01190 2.93292 R14 2.06445 0.00395 -0.00166 -0.00932 -0.01098 2.05347 R15 2.94764 -0.01374 0.00074 -0.01226 -0.01036 2.93729 R16 2.62982 -0.00125 -0.00134 0.01557 0.01543 2.64526 R17 2.09296 0.00015 0.00018 0.00067 0.00085 2.09381 R18 2.93228 0.00120 -0.00019 -0.00810 -0.00822 2.92406 R19 2.08976 -0.00102 0.00017 0.00049 0.00066 2.09042 R20 2.08143 0.00061 -0.00003 -0.00169 -0.00172 2.07971 R21 2.92530 -0.00070 0.00081 -0.00460 -0.00353 2.92177 R22 2.08189 0.00099 -0.00025 -0.00282 -0.00306 2.07883 R23 2.08964 -0.00146 0.00032 0.00061 0.00093 2.09057 R24 2.01378 0.00975 -0.00292 -0.02082 -0.02374 1.99004 R25 2.19315 -0.00010 0.00026 0.00398 0.00424 2.19739 A1 2.20613 0.00024 0.00048 0.00104 0.00136 2.20749 A2 1.99425 0.00034 -0.00053 0.00184 0.00118 1.99543 A3 2.08104 -0.00056 -0.00011 -0.00096 -0.00124 2.07980 A4 1.99680 -0.00022 -0.00021 0.00186 0.00162 1.99843 A5 2.20733 0.00018 0.00018 -0.00278 -0.00264 2.20469 A6 2.07835 0.00011 -0.00004 0.00143 0.00136 2.07971 A7 1.94012 -0.00086 0.00325 0.01453 0.01788 1.95800 A8 1.85337 0.00152 -0.00125 -0.00903 -0.01019 1.84318 A9 1.95769 -0.00027 -0.00071 -0.00870 -0.00974 1.94794 A10 1.86130 -0.00155 -0.00046 -0.00254 -0.00334 1.85796 A11 1.93482 -0.00013 0.00064 0.00467 0.00548 1.94030 A12 1.91208 0.00134 -0.00156 0.00059 -0.00088 1.91120 A13 1.89143 -0.00051 -0.00069 -0.00284 -0.00368 1.88775 A14 2.01878 -0.00585 0.00535 0.01777 0.02391 2.04270 A15 1.96378 -0.00187 -0.00036 0.00038 -0.00036 1.96342 A16 1.81886 0.00317 -0.00111 -0.00837 -0.01059 1.80827 A17 1.97829 0.00265 -0.00063 -0.00798 -0.00819 1.97010 A18 1.78898 0.00288 -0.00248 0.00072 -0.00161 1.78737 A19 1.77021 0.00340 0.00078 0.00868 0.00768 1.77789 A20 1.92298 -0.00079 0.00043 -0.00305 -0.00251 1.92047 A21 1.98883 0.00147 -0.00145 -0.00864 -0.00997 1.97886 A22 1.94271 0.00078 -0.00372 -0.02916 -0.03178 1.91093 A23 1.82243 -0.00330 0.00158 0.00827 0.01032 1.83275 A24 2.00022 -0.00110 0.00202 0.02104 0.02300 2.02322 A25 1.84792 -0.00417 -0.00333 -0.00104 -0.00492 1.84300 A26 1.97629 -0.01363 -0.00003 -0.00136 -0.00186 1.97443 A27 1.89829 0.00019 -0.00080 0.00024 -0.00055 1.89774 A28 1.96287 -0.00051 0.00025 0.00282 0.00288 1.96575 A29 1.85378 0.00087 -0.00065 -0.00722 -0.00771 1.84607 A30 1.89946 0.00053 -0.00162 -0.00712 -0.00854 1.89092 A31 1.88060 -0.00034 0.00179 0.01325 0.01470 1.89530 A32 1.96601 -0.00072 0.00109 -0.00128 -0.00002 1.96599 A33 1.90153 0.00027 -0.00020 0.00016 0.00004 1.90157 A34 1.92591 -0.00034 0.00004 -0.00100 -0.00091 1.92500 A35 1.90821 0.00132 -0.00028 -0.00569 -0.00616 1.90205 A36 1.85722 0.00017 0.00014 0.00215 0.00225 1.85947 A37 1.93930 -0.00204 0.00049 0.00284 0.00334 1.94264 A38 1.93114 0.00057 -0.00018 0.00175 0.00164 1.93279 A39 1.91633 0.00003 -0.00052 -0.00126 -0.00193 1.91440 A40 1.90774 0.00019 0.00021 0.00193 0.00217 1.90991 A41 1.91932 0.00034 -0.00003 0.00306 0.00310 1.92242 A42 1.92492 -0.00030 0.00014 -0.00301 -0.00282 1.92210 A43 1.93572 -0.00008 0.00012 -0.00064 -0.00047 1.93525 A44 1.85896 -0.00017 0.00010 0.00002 0.00009 1.85905 A45 1.69669 0.01795 0.00075 0.00776 0.00680 1.70349 A46 1.54407 0.03737 0.00597 0.02761 0.03009 1.57416 A47 1.79489 0.00095 -0.00143 -0.00909 -0.01017 1.78472 A48 3.03279 -0.06115 -0.00640 -0.04822 -0.05433 2.97846 A49 1.64220 0.00376 -0.00003 0.01267 0.01559 1.65780 A50 1.52036 0.00898 -0.00024 0.01813 0.02166 1.54202 D1 3.10760 -0.00136 -0.00281 0.02319 0.02066 3.12827 D2 -0.07486 0.00074 -0.00587 0.03821 0.03238 -0.04248 D3 0.03076 -0.00179 0.00089 -0.01188 -0.01097 0.01979 D4 3.13149 0.00031 -0.00216 0.00314 0.00074 3.13223 D5 -1.00357 -0.00069 -0.00055 0.01076 0.01070 -0.99287 D6 -3.10881 -0.00116 0.00188 0.01774 0.01997 -3.08885 D7 1.01628 -0.00054 0.00080 0.02255 0.02351 1.03979 D8 2.19774 -0.00111 0.00285 -0.02166 -0.01853 2.17921 D9 0.09250 -0.00158 0.00528 -0.01467 -0.00926 0.08324 D10 -2.06560 -0.00096 0.00421 -0.00986 -0.00571 -2.07131 D11 0.97320 0.00147 -0.00161 0.00364 0.00158 0.97477 D12 -1.04455 0.00288 -0.00201 0.00441 0.00237 -1.04217 D13 -3.13274 0.00044 0.00114 0.01434 0.01513 -3.11761 D14 -2.13079 -0.00047 0.00120 -0.01008 -0.00913 -2.13992 D15 2.13465 0.00094 0.00080 -0.00931 -0.00833 2.12632 D16 0.04645 -0.00150 0.00395 0.00062 0.00443 0.05088 D17 -0.91899 0.00040 0.00475 0.02236 0.02738 -0.89161 D18 1.11480 0.00048 0.00609 0.02063 0.02597 1.14077 D19 -3.12050 -0.00132 0.00636 0.03458 0.04097 -3.07953 D20 1.09384 0.00088 0.00467 0.01764 0.02251 1.11635 D21 3.12764 0.00096 0.00601 0.01591 0.02109 -3.13445 D22 -1.10766 -0.00084 0.00628 0.02986 0.03610 -1.07156 D23 -3.10905 0.00148 0.00286 0.01942 0.02247 -3.08659 D24 -1.07526 0.00157 0.00420 0.01768 0.02105 -1.05421 D25 0.97262 -0.00023 0.00447 0.03163 0.03606 1.00868 D26 0.95763 -0.00115 0.00153 0.00514 0.00668 0.96431 D27 -1.15606 -0.00092 0.00155 0.00843 0.01001 -1.14605 D28 3.09217 -0.00102 0.00132 0.00552 0.00685 3.09902 D29 -1.11283 -0.00015 -0.00138 -0.00588 -0.00723 -1.12006 D30 3.05667 0.00009 -0.00135 -0.00259 -0.00390 3.05277 D31 1.02171 -0.00001 -0.00158 -0.00550 -0.00706 1.01465 D32 3.07534 0.00017 -0.00100 -0.01030 -0.01135 3.06400 D33 0.96165 0.00041 -0.00098 -0.00702 -0.00802 0.95364 D34 -1.07330 0.00030 -0.00121 -0.00992 -0.01118 -1.08448 D35 2.03324 0.00099 -0.00971 -0.05810 -0.06726 1.96598 D36 -0.02601 -0.00134 -0.00603 -0.02792 -0.03382 -0.05983 D37 -2.30258 -0.00037 -0.00799 -0.04704 -0.05497 -2.35755 D38 -0.12584 0.00635 -0.01501 -0.07278 -0.08745 -0.21329 D39 -2.18509 0.00401 -0.01134 -0.04260 -0.05400 -2.23910 D40 1.82152 0.00499 -0.01330 -0.06172 -0.07516 1.74636 D41 -2.05692 0.00007 -0.01117 -0.06552 -0.07632 -2.13324 D42 2.16701 -0.00227 -0.00750 -0.03533 -0.04288 2.12414 D43 -0.10956 -0.00130 -0.00946 -0.05446 -0.06403 -0.17359 D44 -1.55162 -0.00903 0.01228 0.05367 0.06568 -1.48595 D45 0.52261 -0.01073 0.01360 0.05423 0.06695 0.58955 D46 2.58826 -0.00540 0.01139 0.04248 0.05326 2.64153 D47 -0.38249 0.00370 0.01132 0.07894 0.09020 -0.29229 D48 1.66245 0.00497 0.01064 0.06767 0.07801 1.74046 D49 -2.45348 0.00195 0.01202 0.08186 0.09413 -2.35936 D50 0.95661 0.00166 0.00421 0.01169 0.01569 0.97230 D51 3.10051 0.00148 0.00298 0.01086 0.01357 3.11408 D52 -1.04585 0.00072 0.00443 0.01311 0.01733 -1.02852 D53 -0.99307 -0.00243 0.00509 0.01900 0.02501 -0.96806 D54 1.15082 -0.00260 0.00386 0.01817 0.02290 1.17372 D55 -2.99553 -0.00337 0.00531 0.02042 0.02666 -2.96888 D56 -3.05607 0.00204 0.00431 0.01504 0.01947 -3.03660 D57 -0.91217 0.00187 0.00308 0.01421 0.01736 -0.89482 D58 1.22465 0.00110 0.00454 0.01647 0.02112 1.24577 D59 -0.72717 0.00514 -0.00766 -0.01179 -0.01765 -0.74482 D60 2.36949 -0.02102 -0.00887 -0.05075 -0.06298 2.30651 D61 -2.40075 -0.00325 -0.00760 -0.02543 -0.03384 -2.43460 D62 0.67410 -0.00430 -0.00294 -0.04686 -0.05044 0.62366 D63 -2.04121 0.00614 -0.03353 0.14655 0.11168 -1.92953 D64 2.48069 -0.00092 -0.00432 -0.05340 -0.05762 2.42307 D65 1.12484 -0.00031 -0.00074 -0.00499 -0.00569 1.11916 D66 -3.12536 -0.00015 -0.00066 -0.00286 -0.00345 -3.12881 D67 -0.99758 0.00120 -0.00105 -0.00506 -0.00601 -1.00359 D68 -3.12657 0.00018 -0.00112 -0.00192 -0.00315 -3.12971 D69 -1.09358 0.00034 -0.00104 0.00020 -0.00092 -1.09450 D70 1.03420 0.00170 -0.00142 -0.00199 -0.00347 1.03073 D71 -1.03129 0.00017 -0.00129 -0.00272 -0.00395 -1.03524 D72 1.00170 0.00033 -0.00121 -0.00060 -0.00172 0.99998 D73 3.12948 0.00169 -0.00159 -0.00279 -0.00427 3.12520 D74 0.03217 -0.00031 -0.00024 -0.00240 -0.00263 0.02954 D75 2.13549 -0.00025 -0.00023 -0.00272 -0.00297 2.13252 D76 -2.09260 -0.00070 0.00006 -0.00498 -0.00491 -2.09751 D77 -2.06728 -0.00021 -0.00012 -0.00068 -0.00077 -2.06805 D78 0.03604 -0.00015 -0.00011 -0.00101 -0.00111 0.03493 D79 2.09113 -0.00060 0.00018 -0.00327 -0.00305 2.08808 D80 2.15680 0.00051 -0.00050 -0.00627 -0.00677 2.15003 D81 -2.02307 0.00057 -0.00048 -0.00659 -0.00710 -2.03017 D82 0.03203 0.00011 -0.00020 -0.00885 -0.00905 0.02298 Item Value Threshold Converged? Maximum Force 0.061148 0.000450 NO RMS Force 0.006819 0.000300 NO Maximum Displacement 0.113335 0.001800 NO RMS Displacement 0.022513 0.001200 NO Predicted change in Energy=-2.093384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.058513 -0.722974 -0.308403 2 6 0 -2.087443 -0.110988 0.350413 3 6 0 -2.265921 1.383945 0.484018 4 6 0 -3.599116 1.750169 1.137068 5 6 0 -4.740620 0.992552 0.375451 6 1 0 -1.232250 -0.577866 0.800636 7 1 0 -3.120359 -1.770666 -0.523578 8 8 0 -3.785579 1.356637 2.501426 9 8 0 -5.207409 0.054149 1.390969 10 6 0 -4.148174 0.205334 -0.823761 11 1 0 -4.972415 -0.340960 -1.323604 12 6 0 -3.437617 1.204847 -1.767353 13 1 0 -3.023512 0.651343 -2.630968 14 1 0 -4.162250 1.925631 -2.175470 15 6 0 -2.323787 1.933878 -0.980948 16 6 0 -4.302899 -0.108082 2.446910 17 1 0 -3.598497 -0.387838 3.178035 18 1 0 -5.116888 -0.113458 3.277280 19 1 0 -5.600758 1.618690 0.154271 20 1 0 -3.764671 2.854380 1.180886 21 1 0 -1.350698 1.776947 -1.469438 22 1 0 -2.498274 3.026271 -0.971249 23 1 0 -1.406897 1.855000 1.026559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323459 0.000000 3 C 2.386470 1.511466 0.000000 4 C 2.915146 2.523467 1.529052 0.000000 5 C 2.498033 2.873634 2.507809 1.567506 0.000000 6 H 2.141556 1.073327 2.239961 3.336913 3.867254 7 H 1.071347 2.141333 3.420071 3.922147 3.326992 8 O 3.570511 3.108769 2.525874 1.432170 2.358904 9 O 2.847725 3.293055 3.353098 2.351076 1.459373 10 C 1.521417 2.392771 2.577263 2.555940 1.552036 11 H 2.199907 3.343394 3.683464 3.509085 2.172274 12 C 2.447192 2.835370 2.544331 2.959580 2.516842 13 H 2.698941 3.216521 3.288432 3.966967 3.479000 14 H 3.423344 3.851328 3.310946 3.364642 2.777112 15 C 2.837429 2.451502 1.565855 2.479154 2.926943 16 C 3.085180 3.050173 3.198182 2.379936 2.386197 17 H 3.543889 3.217977 3.488940 2.955778 3.326319 18 H 4.179179 4.212374 4.262926 3.218268 3.128169 19 H 3.487186 3.920923 3.359312 2.233775 1.086649 20 H 3.938795 3.506592 2.212251 1.117412 2.251134 21 H 3.242567 2.723775 2.192732 3.442378 3.938332 22 H 3.848386 3.428990 2.206587 2.699128 3.313266 23 H 3.340046 2.187561 1.119896 2.197504 3.504492 6 7 8 9 10 6 H 0.000000 7 H 2.596397 0.000000 8 O 3.626910 4.401499 0.000000 9 O 4.068148 3.369157 2.225127 0.000000 10 C 3.428510 2.247463 3.537491 2.459647 0.000000 11 H 4.307826 2.472694 4.349859 2.753224 1.107996 12 C 3.825739 3.240572 4.285626 3.798850 1.547347 13 H 4.061463 3.211946 5.236378 4.615411 2.174807 14 H 4.869251 4.180538 4.726415 4.161044 2.187861 15 C 3.267163 3.816722 3.820599 4.180269 2.518126 16 C 3.515651 3.603663 1.554346 1.399810 3.289294 17 H 3.359652 3.980298 1.880423 2.444904 4.082691 18 H 4.630319 4.602063 2.129674 1.895905 4.225940 19 H 4.932191 4.254362 2.978705 2.032715 2.250361 20 H 4.282296 4.971055 1.996872 3.157043 3.344119 21 H 3.272982 4.075772 4.676865 5.101390 3.273032 22 H 4.210962 4.857779 4.062550 4.664011 3.271332 23 H 2.449567 4.299341 2.842837 4.221344 3.695900 11 12 13 14 15 11 H 0.000000 12 C 2.223069 0.000000 13 H 2.547957 1.106201 0.000000 14 H 2.553326 1.100537 1.768619 0.000000 15 C 3.508209 1.546136 2.203878 2.192463 0.000000 16 C 3.836569 4.498056 5.291351 5.051947 4.453841 17 H 4.706868 5.198018 5.929167 5.859179 4.930760 18 H 4.608771 5.477791 6.314629 5.899296 5.488670 19 H 2.533605 2.922855 3.916059 2.755216 3.482328 20 H 4.235719 3.394118 4.464630 3.505107 2.756265 21 H 4.198051 2.184327 2.326896 2.902656 1.100069 22 H 4.193301 2.198576 2.944627 2.330317 1.106283 23 H 4.801919 3.514608 4.176091 4.224920 2.208392 16 17 18 19 20 16 C 0.000000 17 H 1.053086 0.000000 18 H 1.162807 1.546171 0.000000 19 H 3.149979 4.144677 3.603838 0.000000 20 H 3.266295 3.811587 3.877037 2.439690 0.000000 21 H 5.254199 5.598027 6.347373 4.552416 3.743306 22 H 4.976410 5.484815 5.896189 3.587965 2.502997 23 H 3.775965 3.802930 4.764934 4.290128 2.565477 21 22 23 21 H 0.000000 22 H 1.768030 0.000000 23 H 2.497849 2.560121 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.635779 -0.858371 1.355294 2 6 0 0.569000 0.450495 1.539554 3 6 0 0.631493 1.266403 0.268761 4 6 0 -0.453068 0.862580 -0.730567 5 6 0 -0.392541 -0.692832 -0.915240 6 1 0 0.452648 0.955003 2.479748 7 1 0 0.620411 -1.610590 2.117997 8 8 0 -1.812246 1.103939 -0.349130 9 8 0 -1.654822 -1.115381 -0.317019 10 6 0 0.789588 -1.279651 -0.098521 11 1 0 0.788918 -2.380313 -0.225793 12 6 0 2.102220 -0.623959 -0.589790 13 1 0 2.950500 -1.047201 -0.019730 14 1 0 2.280403 -0.872048 -1.647090 15 6 0 2.002976 0.906739 -0.395753 16 6 0 -2.235918 -0.132265 0.492473 17 1 0 -2.633816 0.503134 1.232024 18 1 0 -3.320976 -0.323770 0.120860 19 1 0 -0.454386 -1.006501 -1.953794 20 1 0 -0.372516 1.418222 -1.696684 21 1 0 2.824088 1.261150 0.244808 22 1 0 2.108007 1.434380 -1.362410 23 1 0 0.596089 2.365241 0.481992 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0451785 1.1656530 1.0703997 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 388.0561925798 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 -0.022425 -0.001093 -0.006043 Ang= -2.66 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) = -0.305044993047E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9992 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 -0.018147459 -0.008049871 -0.012662620 2 6 0.011679170 0.008949818 0.016609031 3 6 0.021293326 0.007766032 -0.004363124 4 6 -0.017105540 0.010016922 0.005851901 5 6 0.021671713 -0.010821301 0.005460588 6 1 0.003525765 -0.000648237 0.000799385 7 1 -0.001562499 -0.003915655 -0.000774498 8 8 0.005277071 -0.015980326 -0.008279536 9 8 0.006654381 -0.030783028 -0.017659730 10 6 -0.005035356 -0.003161143 0.000501926 11 1 0.001872210 -0.000884250 -0.002136253 12 6 -0.002357758 0.002647911 0.001103026 13 1 0.000583507 0.001576737 0.000648670 14 1 -0.000477499 0.000859329 -0.000957494 15 6 -0.002272355 0.001855710 0.001585386 16 6 -0.052178215 0.094528330 0.050377127 17 1 0.033465846 -0.046261136 -0.028665490 18 1 0.000540737 0.000251331 -0.003342300 19 1 -0.007036263 -0.000498829 -0.002422102 20 1 0.002049489 -0.003189485 -0.000974247 21 1 0.001654449 0.000081564 -0.000134836 22 1 0.000419781 -0.001992583 -0.000132350 23 1 -0.004514501 -0.002347840 -0.000432460 ------------------------------------------------------------------- Cartesian Forces: Max 0.094528330 RMS 0.018169288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063064419 RMS 0.007566481 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -4.09D-03 DEPred=-2.09D-03 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D+00 1.0510D+00 Trust test= 1.95D+00 RLast= 3.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00556 0.00682 0.00804 0.01023 Eigenvalues --- 0.01130 0.01658 0.01965 0.02784 0.03424 Eigenvalues --- 0.03540 0.04114 0.04353 0.04602 0.04944 Eigenvalues --- 0.04988 0.05140 0.05272 0.05976 0.06977 Eigenvalues --- 0.07297 0.07519 0.07756 0.07795 0.07950 Eigenvalues --- 0.08138 0.09060 0.09299 0.09395 0.10136 Eigenvalues --- 0.11008 0.12492 0.15689 0.15792 0.15916 Eigenvalues --- 0.17363 0.17992 0.18773 0.20316 0.23592 Eigenvalues --- 0.25759 0.25997 0.28449 0.28982 0.29463 Eigenvalues --- 0.31390 0.31487 0.32977 0.33886 0.35757 Eigenvalues --- 0.36935 0.37118 0.37157 0.37208 0.37232 Eigenvalues --- 0.37243 0.37322 0.37363 0.38305 0.41312 Eigenvalues --- 0.45110 0.48338 1.24754 RFO step: Lambda=-2.06892799D-02 EMin= 3.72916016D-03 Quartic linear search produced a step of 1.03761. Iteration 1 RMS(Cart)= 0.02758730 RMS(Int)= 0.00442791 Iteration 2 RMS(Cart)= 0.00473946 RMS(Int)= 0.00073487 Iteration 3 RMS(Cart)= 0.00007819 RMS(Int)= 0.00072928 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00072928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50097 0.02315 -0.02972 -0.01171 -0.04147 2.45951 R2 2.02455 0.00407 -0.00519 -0.00102 -0.00621 2.01834 R3 2.87506 -0.00153 0.00418 0.00142 0.00552 2.88058 R4 2.85626 0.00135 -0.00508 -0.00389 -0.00892 2.84734 R5 2.02829 0.00343 -0.00520 -0.00136 -0.00656 2.02174 R6 2.88949 0.00802 -0.00966 -0.00692 -0.01675 2.87274 R7 2.95904 -0.00101 0.02047 0.00893 0.02942 2.98846 R8 2.11630 -0.00466 0.01065 0.00558 0.01623 2.13252 R9 2.96216 0.00623 -0.00878 0.00664 -0.00312 2.95904 R10 2.70641 -0.00486 0.00923 0.03384 0.04233 2.74874 R11 2.11160 -0.00349 0.01208 0.01205 0.02413 2.13573 R12 2.75781 0.00025 0.01929 0.02242 0.04217 2.79999 R13 2.93292 0.00038 0.01234 0.00532 0.01764 2.95056 R14 2.05347 0.00578 -0.01139 -0.00752 -0.01891 2.03456 R15 2.93729 -0.01522 -0.01075 -0.06785 -0.07847 2.85881 R16 2.64526 -0.00356 0.01601 0.07004 0.08693 2.73219 R17 2.09381 0.00001 0.00088 0.00052 0.00140 2.09521 R18 2.92406 0.00342 -0.00853 -0.00338 -0.01171 2.91236 R19 2.09042 -0.00108 0.00068 -0.00128 -0.00059 2.08982 R20 2.07971 0.00123 -0.00178 -0.00081 -0.00259 2.07712 R21 2.92177 0.00274 -0.00366 -0.00985 -0.01316 2.90861 R22 2.07883 0.00151 -0.00318 -0.00382 -0.00700 2.07183 R23 2.09057 -0.00203 0.00097 -0.00252 -0.00155 2.08902 R24 1.99004 0.01477 -0.02463 -0.02376 -0.04839 1.94166 R25 2.19739 -0.00277 0.00440 0.00574 0.01014 2.20753 A1 2.20749 0.00185 0.00141 -0.00019 0.00106 2.20855 A2 1.99543 -0.00152 0.00122 0.00258 0.00362 1.99905 A3 2.07980 -0.00033 -0.00128 -0.00291 -0.00436 2.07544 A4 1.99843 -0.00220 0.00169 0.00047 0.00220 2.00062 A5 2.20469 0.00192 -0.00274 -0.00430 -0.00711 2.19758 A6 2.07971 0.00033 0.00141 0.00375 0.00510 2.08481 A7 1.95800 -0.00109 0.01856 0.00601 0.02452 1.98252 A8 1.84318 0.00345 -0.01057 -0.00753 -0.01797 1.82521 A9 1.94794 -0.00085 -0.01011 -0.00118 -0.01183 1.93611 A10 1.85796 -0.00375 -0.00346 -0.00308 -0.00678 1.85118 A11 1.94030 0.00081 0.00569 0.00396 0.00988 1.95018 A12 1.91120 0.00149 -0.00091 0.00102 0.00014 1.91134 A13 1.88775 0.00020 -0.00382 0.00630 0.00251 1.89026 A14 2.04270 -0.00637 0.02481 0.00005 0.02714 2.06984 A15 1.96342 -0.00299 -0.00037 -0.00221 -0.00300 1.96042 A16 1.80827 0.00355 -0.01098 0.01234 -0.00136 1.80691 A17 1.97010 0.00322 -0.00850 -0.00511 -0.01319 1.95691 A18 1.78737 0.00309 -0.00167 -0.01136 -0.01343 1.77394 A19 1.77789 0.00261 0.00797 0.00169 0.00760 1.78549 A20 1.92047 0.00137 -0.00260 -0.00923 -0.01194 1.90853 A21 1.97886 0.00096 -0.01035 0.00646 -0.00392 1.97494 A22 1.91093 0.00141 -0.03297 -0.00758 -0.04023 1.87070 A23 1.83275 -0.00313 0.01071 0.00607 0.01813 1.85088 A24 2.02322 -0.00270 0.02386 0.00265 0.02667 2.04989 A25 1.84300 -0.00340 -0.00510 -0.00686 -0.01389 1.82912 A26 1.97443 -0.01186 -0.00193 -0.03395 -0.03972 1.93471 A27 1.89774 0.00085 -0.00058 0.01146 0.01081 1.90855 A28 1.96575 -0.00211 0.00299 -0.00098 0.00191 1.96766 A29 1.84607 0.00217 -0.00800 -0.00071 -0.00867 1.83740 A30 1.89092 0.00154 -0.00886 0.00176 -0.00691 1.88401 A31 1.89530 -0.00328 0.01525 -0.00741 0.00760 1.90290 A32 1.96599 0.00072 -0.00002 -0.00388 -0.00378 1.96222 A33 1.90157 0.00015 0.00005 0.00302 0.00311 1.90468 A34 1.92500 -0.00032 -0.00095 0.00101 0.00005 1.92505 A35 1.90205 0.00203 -0.00639 -0.00099 -0.00744 1.89460 A36 1.85947 0.00017 0.00234 -0.00012 0.00219 1.86166 A37 1.94264 -0.00195 0.00347 -0.00120 0.00220 1.94485 A38 1.93279 -0.00014 0.00171 -0.00159 0.00018 1.93297 A39 1.91440 0.00151 -0.00201 0.00219 -0.00009 1.91431 A40 1.90991 -0.00070 0.00225 -0.00478 -0.00248 1.90743 A41 1.92242 -0.00050 0.00321 0.00042 0.00373 1.92615 A42 1.92210 0.00034 -0.00293 -0.00183 -0.00472 1.91737 A43 1.93525 -0.00084 -0.00049 0.00168 0.00130 1.93655 A44 1.85905 0.00013 0.00009 0.00217 0.00222 1.86126 A45 1.70349 0.01806 0.00706 0.03128 0.03800 1.74149 A46 1.57416 0.03383 0.03122 0.15522 0.18735 1.76151 A47 1.78472 0.00150 -0.01055 0.00520 -0.00643 1.77829 A48 2.97846 -0.06306 -0.05637 -0.20024 -0.25779 2.72067 A49 1.65780 0.00727 0.01618 0.01932 0.03599 1.69378 A50 1.54202 0.01625 0.02248 0.01875 0.04037 1.58239 D1 3.12827 -0.00220 0.02144 0.00075 0.02248 -3.13244 D2 -0.04248 -0.00002 0.03359 -0.00229 0.03127 -0.01121 D3 0.01979 -0.00202 -0.01139 0.01943 0.00797 0.02775 D4 3.13223 0.00016 0.00077 0.01639 0.01675 -3.13421 D5 -0.99287 -0.00018 0.01110 -0.00609 0.00553 -0.98734 D6 -3.08885 -0.00136 0.02072 -0.01545 0.00562 -3.08322 D7 1.03979 -0.00245 0.02440 -0.00952 0.01506 1.05485 D8 2.17921 -0.00006 -0.01923 0.01107 -0.00789 2.17132 D9 0.08324 -0.00124 -0.00961 0.00171 -0.00780 0.07544 D10 -2.07131 -0.00233 -0.00593 0.00764 0.00164 -2.06967 D11 0.97477 0.00063 0.00164 -0.01662 -0.01559 0.95919 D12 -1.04217 0.00363 0.00246 -0.01157 -0.00902 -1.05119 D13 -3.11761 0.00019 0.01570 -0.00760 0.00752 -3.11009 D14 -2.13992 -0.00142 -0.00947 -0.01367 -0.02354 -2.16346 D15 2.12632 0.00158 -0.00864 -0.00863 -0.01697 2.10935 D16 0.05088 -0.00185 0.00460 -0.00465 -0.00043 0.05045 D17 -0.89161 -0.00051 0.02841 -0.01081 0.01817 -0.87344 D18 1.14077 0.00024 0.02694 0.00967 0.03562 1.17639 D19 -3.07953 -0.00272 0.04251 -0.00736 0.03531 -3.04422 D20 1.11635 0.00086 0.02336 -0.01852 0.00514 1.12150 D21 -3.13445 0.00161 0.02189 0.00195 0.02259 -3.11186 D22 -1.07156 -0.00136 0.03746 -0.01507 0.02228 -1.04928 D23 -3.08659 0.00083 0.02331 -0.01697 0.00662 -3.07996 D24 -1.05421 0.00158 0.02184 0.00351 0.02407 -1.03014 D25 1.00868 -0.00139 0.03742 -0.01352 0.02376 1.03244 D26 0.96431 -0.00042 0.00693 -0.00190 0.00496 0.96927 D27 -1.14605 -0.00134 0.01039 0.00199 0.01238 -1.13367 D28 3.09902 -0.00079 0.00710 0.00193 0.00899 3.10801 D29 -1.12006 0.00095 -0.00750 -0.00358 -0.01107 -1.13112 D30 3.05277 0.00003 -0.00405 0.00031 -0.00365 3.04912 D31 1.01465 0.00058 -0.00733 0.00025 -0.00704 1.00761 D32 3.06400 0.00135 -0.01177 -0.00707 -0.01898 3.04502 D33 0.95364 0.00043 -0.00832 -0.00319 -0.01156 0.94207 D34 -1.08448 0.00097 -0.01160 -0.00325 -0.01495 -1.09943 D35 1.96598 0.00213 -0.06979 0.01463 -0.05556 1.91043 D36 -0.05983 -0.00137 -0.03509 0.02624 -0.00885 -0.06867 D37 -2.35755 0.00033 -0.05704 0.02524 -0.03183 -2.38938 D38 -0.21329 0.00749 -0.09073 0.00426 -0.08817 -0.30145 D39 -2.23910 0.00399 -0.05603 0.01587 -0.04145 -2.28055 D40 1.74636 0.00569 -0.07798 0.01487 -0.06444 1.68192 D41 -2.13324 0.00067 -0.07919 0.01292 -0.06665 -2.19989 D42 2.12414 -0.00283 -0.04449 0.02452 -0.01994 2.10420 D43 -0.17359 -0.00114 -0.06644 0.02352 -0.04292 -0.21651 D44 -1.48595 -0.01242 0.06815 -0.01539 0.05256 -1.43339 D45 0.58955 -0.01317 0.06946 0.00138 0.07033 0.65988 D46 2.64153 -0.00712 0.05527 -0.00401 0.05036 2.69189 D47 -0.29229 0.00248 0.09359 0.01747 0.11034 -0.18195 D48 1.74046 0.00592 0.08094 0.00470 0.08448 1.82494 D49 -2.35936 0.00153 0.09767 0.00730 0.10423 -2.25512 D50 0.97230 0.00332 0.01628 -0.02501 -0.00883 0.96347 D51 3.11408 0.00222 0.01408 -0.01811 -0.00417 3.10991 D52 -1.02852 0.00204 0.01798 -0.02629 -0.00840 -1.03692 D53 -0.96806 -0.00123 0.02595 -0.01820 0.00855 -0.95951 D54 1.17372 -0.00233 0.02376 -0.01131 0.01321 1.18693 D55 -2.96888 -0.00250 0.02766 -0.01948 0.00898 -2.95990 D56 -3.03660 0.00358 0.02020 -0.02219 -0.00201 -3.03860 D57 -0.89482 0.00248 0.01801 -0.01529 0.00265 -0.89216 D58 1.24577 0.00230 0.02191 -0.02347 -0.00158 1.24419 D59 -0.74482 0.00737 -0.01831 0.00284 -0.01372 -0.75854 D60 2.30651 -0.02861 -0.06535 -0.07825 -0.14043 2.16608 D61 -2.43460 -0.00464 -0.03512 -0.02535 -0.05898 -2.49358 D62 0.62366 -0.00462 -0.05234 -0.00350 -0.05564 0.56802 D63 -1.92953 0.00489 0.11588 -0.21787 -0.10034 -2.02987 D64 2.42307 0.00023 -0.05979 0.00859 -0.05018 2.37289 D65 1.11916 -0.00054 -0.00590 -0.00238 -0.00813 1.11103 D66 -3.12881 -0.00042 -0.00358 -0.00019 -0.00362 -3.13243 D67 -1.00359 0.00051 -0.00624 -0.00216 -0.00815 -1.01174 D68 -3.12971 -0.00002 -0.00326 0.00697 0.00359 -3.12613 D69 -1.09450 0.00010 -0.00095 0.00916 0.00810 -1.08640 D70 1.03073 0.00103 -0.00360 0.00719 0.00357 1.03429 D71 -1.03524 0.00016 -0.00410 0.00172 -0.00233 -1.03757 D72 0.99998 0.00027 -0.00178 0.00391 0.00218 1.00216 D73 3.12520 0.00120 -0.00444 0.00194 -0.00235 3.12285 D74 0.02954 -0.00049 -0.00273 0.00672 0.00402 0.03356 D75 2.13252 -0.00018 -0.00308 0.00105 -0.00207 2.13045 D76 -2.09751 -0.00032 -0.00510 0.00362 -0.00148 -2.09899 D77 -2.06805 -0.00077 -0.00080 0.00437 0.00363 -2.06442 D78 0.03493 -0.00046 -0.00115 -0.00130 -0.00245 0.03248 D79 2.08808 -0.00060 -0.00317 0.00126 -0.00186 2.08622 D80 2.15003 0.00035 -0.00702 0.00633 -0.00065 2.14938 D81 -2.03017 0.00067 -0.00737 0.00065 -0.00673 -2.03690 D82 0.02298 0.00052 -0.00939 0.00322 -0.00614 0.01684 Item Value Threshold Converged? Maximum Force 0.063064 0.000450 NO RMS Force 0.007566 0.000300 NO Maximum Displacement 0.166306 0.001800 NO RMS Displacement 0.029410 0.001200 NO Predicted change in Energy=-1.413620D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.043852 -0.713722 -0.316465 2 6 0 -2.093554 -0.114226 0.340405 3 6 0 -2.281611 1.372201 0.499952 4 6 0 -3.609344 1.752733 1.135008 5 6 0 -4.752449 1.002644 0.371739 6 1 0 -1.235186 -0.585139 0.771727 7 1 0 -3.107025 -1.757877 -0.532115 8 8 0 -3.841545 1.400424 2.527034 9 8 0 -5.197814 0.004463 1.372085 10 6 0 -4.141319 0.212230 -0.828113 11 1 0 -4.963937 -0.335164 -1.331059 12 6 0 -3.430412 1.201807 -1.771774 13 1 0 -3.010630 0.645716 -2.630570 14 1 0 -4.152241 1.920820 -2.184268 15 6 0 -2.328815 1.928490 -0.979648 16 6 0 -4.283630 -0.045913 2.491059 17 1 0 -3.594796 -0.475843 3.120649 18 1 0 -5.091147 -0.071788 3.334788 19 1 0 -5.607548 1.625507 0.171727 20 1 0 -3.771915 2.871020 1.152655 21 1 0 -1.356335 1.765588 -1.458983 22 1 0 -2.500364 3.020547 -0.974672 23 1 0 -1.409075 1.832425 1.047993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.301515 0.000000 3 C 2.366141 1.506747 0.000000 4 C 2.917183 2.532697 1.520190 0.000000 5 C 2.517705 2.884112 2.501609 1.565854 0.000000 6 H 2.114703 1.069856 2.236079 3.351753 3.879714 7 H 1.068061 2.118962 3.397625 3.918673 3.338390 8 O 3.631999 3.182921 2.557978 1.454570 2.373451 9 O 2.829584 3.273360 3.336999 2.374003 1.481691 10 C 1.524338 2.380200 2.562772 2.551468 1.561370 11 H 2.204413 3.328920 3.669138 3.503673 2.175772 12 C 2.436515 2.824966 2.551375 2.963937 2.526281 13 H 2.684074 3.200817 3.295363 3.970330 3.489297 14 H 3.414385 3.841039 3.317420 3.367579 2.781451 15 C 2.816447 2.443476 1.581424 2.478390 2.925310 16 C 3.140893 3.070247 3.159689 2.351310 2.410555 17 H 3.489109 3.180292 3.465224 2.984884 3.329052 18 H 4.234990 4.237180 4.244395 3.219261 3.169981 19 H 3.504691 3.924701 3.351679 2.221917 1.076642 20 H 3.941924 3.519708 2.212123 1.130181 2.249913 21 H 3.209368 2.704624 2.201889 3.435842 3.932838 22 H 3.830585 3.423701 2.222479 2.699619 3.310082 23 H 3.319203 2.181432 1.128484 2.203431 3.510556 6 7 8 9 10 6 H 0.000000 7 H 2.564975 0.000000 8 O 3.717078 4.457889 0.000000 9 O 4.050985 3.332149 2.263201 0.000000 10 C 3.411876 2.244705 3.571929 2.449534 0.000000 11 H 4.288098 2.471952 4.376861 2.734416 1.108737 12 C 3.805469 3.225068 4.322989 3.800157 1.541152 13 H 4.030239 3.192188 5.278341 4.606107 2.171456 14 H 4.850459 4.165921 4.750128 4.172924 2.181411 15 C 3.252948 3.794100 3.855389 4.178957 2.500736 16 C 3.541169 3.668078 1.512819 1.445812 3.332235 17 H 3.331238 3.901822 1.983341 2.420297 4.045350 18 H 4.658460 4.661820 2.093174 1.967078 4.279320 19 H 4.936041 4.265594 2.952440 2.058282 2.268668 20 H 4.304084 4.970635 2.014056 3.209126 3.336025 21 H 3.242941 4.042129 4.711470 5.086597 3.250701 22 H 4.201376 4.837068 4.084790 4.677635 3.255896 23 H 2.439504 4.274347 2.879427 4.219126 3.689168 11 12 13 14 15 11 H 0.000000 12 C 2.215448 0.000000 13 H 2.542885 1.105886 0.000000 14 H 2.544854 1.099167 1.768715 0.000000 15 C 3.491631 1.539171 2.199073 2.185418 0.000000 16 C 3.892952 4.522890 5.322590 5.073853 4.445827 17 H 4.659619 5.174683 5.888605 5.847811 4.918939 18 H 4.675006 5.518792 6.358369 5.942391 5.499632 19 H 2.552809 2.949006 3.944216 2.784931 3.488202 20 H 4.227219 3.384551 4.454697 3.490357 2.741828 21 H 4.176640 2.171977 2.315906 2.892616 1.096365 22 H 4.178158 2.192756 2.939761 2.324053 1.105461 23 H 4.795350 3.526268 4.183907 4.240317 2.228560 16 17 18 19 20 16 C 0.000000 17 H 1.027481 0.000000 18 H 1.168174 1.564666 0.000000 19 H 3.150508 4.142823 3.626628 0.000000 20 H 3.249873 3.886627 3.893867 2.425505 0.000000 21 H 5.239602 5.568461 6.348623 4.555398 3.725273 22 H 4.959285 5.494923 5.903062 3.593739 2.482886 23 H 3.724736 3.794916 4.734249 4.293930 2.583147 21 22 23 21 H 0.000000 22 H 1.765865 0.000000 23 H 2.508421 2.587222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.678001 -0.884155 1.324679 2 6 0 0.586574 0.394259 1.551036 3 6 0 0.597623 1.253431 0.313301 4 6 0 -0.470278 0.874267 -0.700009 5 6 0 -0.388835 -0.670038 -0.945752 6 1 0 0.490019 0.856201 2.511182 7 1 0 0.680287 -1.661152 2.057499 8 8 0 -1.866423 1.090576 -0.353940 9 8 0 -1.626432 -1.159071 -0.294134 10 6 0 0.816640 -1.258218 -0.146532 11 1 0 0.832692 -2.354680 -0.310271 12 6 0 2.114372 -0.574152 -0.618860 13 1 0 2.971260 -1.000908 -0.065137 14 1 0 2.290626 -0.784429 -1.683231 15 6 0 1.985974 0.940329 -0.376155 16 6 0 -2.247533 -0.110300 0.483483 17 1 0 -2.586265 0.348022 1.338420 18 1 0 -3.345827 -0.306401 0.137180 19 1 0 -0.473626 -0.938417 -1.984954 20 1 0 -0.379450 1.463404 -1.660205 21 1 0 2.798964 1.283474 0.274471 22 1 0 2.080215 1.501975 -1.323634 23 1 0 0.548721 2.348337 0.582124 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0458849 1.1561016 1.0642685 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 387.5450854574 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.013612 -0.003257 -0.007192 Ang= -1.80 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) = -0.483613669003E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9987 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 -0.044266487 -0.021578605 -0.027127980 2 6 0.032705407 0.020587171 0.033093868 3 6 0.028446589 0.014956605 -0.007576050 4 6 -0.023095541 0.016063781 0.010832404 5 6 0.025769027 -0.024845339 0.015457784 6 1 0.006576866 -0.000929409 0.002943788 7 1 -0.002194108 -0.006788222 -0.002493148 8 8 0.010001160 -0.023133027 -0.021013114 9 8 0.024958365 -0.015435573 -0.003215827 10 6 -0.011168804 -0.003454948 0.002074996 11 1 0.001933657 -0.001253998 -0.001377449 12 6 -0.003912179 0.003522429 -0.000080863 13 1 0.000548934 0.001429313 0.000055861 14 1 -0.001156552 0.001481096 -0.001866226 15 6 0.000017856 0.003185952 0.008148441 16 6 -0.073633885 0.086568306 0.034660977 17 1 0.035836531 -0.040525569 -0.026920671 18 1 0.003065922 0.003093001 -0.010069775 19 1 -0.009935186 0.000261340 -0.004066818 20 1 0.003255596 -0.008863959 0.000504077 21 1 0.003791392 0.000181796 -0.000052585 22 1 0.000619605 -0.001891739 0.000711295 23 1 -0.008164166 -0.002630402 -0.002622983 ------------------------------------------------------------------- Cartesian Forces: Max 0.086568306 RMS 0.020775621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052974069 RMS 0.008685727 Search for a local minimum. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -1.79D-02 DEPred=-1.41D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 5.0454D+00 1.5082D+00 Trust test= 1.26D+00 RLast= 5.03D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00550 0.00711 0.00817 0.01028 Eigenvalues --- 0.01606 0.01979 0.02229 0.02996 0.03473 Eigenvalues --- 0.03522 0.04226 0.04567 0.04693 0.04956 Eigenvalues --- 0.05035 0.05151 0.05348 0.06085 0.06686 Eigenvalues --- 0.07161 0.07522 0.07691 0.07778 0.08065 Eigenvalues --- 0.08153 0.09196 0.09302 0.09530 0.10002 Eigenvalues --- 0.10640 0.11127 0.12821 0.15733 0.15919 Eigenvalues --- 0.16174 0.17997 0.19112 0.20557 0.23173 Eigenvalues --- 0.25596 0.26022 0.28234 0.28917 0.29001 Eigenvalues --- 0.31407 0.31486 0.33023 0.34410 0.35859 Eigenvalues --- 0.37008 0.37135 0.37189 0.37210 0.37232 Eigenvalues --- 0.37241 0.37322 0.37462 0.38800 0.39510 Eigenvalues --- 0.45911 0.47771 1.18458 RFO step: Lambda=-2.39586501D-02 EMin= 3.75324725D-03 Quartic linear search produced a step of 0.83934. Iteration 1 RMS(Cart)= 0.03061180 RMS(Int)= 0.01281317 Iteration 2 RMS(Cart)= 0.01623355 RMS(Int)= 0.00157312 Iteration 3 RMS(Cart)= 0.00086796 RMS(Int)= 0.00127478 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00127478 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00127478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45951 0.05297 -0.03481 0.01917 -0.01568 2.44383 R2 2.01834 0.00727 -0.00521 0.00182 -0.00339 2.01495 R3 2.88058 -0.00347 0.00463 -0.00463 -0.00014 2.88044 R4 2.84734 0.00306 -0.00748 0.00077 -0.00661 2.84073 R5 2.02174 0.00687 -0.00550 0.00082 -0.00469 2.01705 R6 2.87274 0.00859 -0.01406 0.01679 0.00297 2.87571 R7 2.98846 -0.00523 0.02469 0.00619 0.03099 3.01945 R8 2.13252 -0.00866 0.01362 -0.00419 0.00943 2.14196 R9 2.95904 0.00410 -0.00262 -0.01174 -0.01556 2.94348 R10 2.74874 -0.01791 0.03553 0.00863 0.04427 2.79301 R11 2.13573 -0.00923 0.02025 -0.00609 0.01416 2.14989 R12 2.79999 -0.01183 0.03540 0.00343 0.03899 2.83898 R13 2.95056 -0.00349 0.01481 0.00529 0.01961 2.97017 R14 2.03456 0.00880 -0.01587 0.01483 -0.00104 2.03352 R15 2.85881 -0.02025 -0.06587 -0.09392 -0.16017 2.69864 R16 2.73219 -0.02320 0.07296 -0.05049 0.02344 2.75563 R17 2.09521 -0.00019 0.00118 -0.00094 0.00023 2.09544 R18 2.91236 0.00795 -0.00983 0.00747 -0.00217 2.91018 R19 2.08982 -0.00055 -0.00050 0.00054 0.00004 2.08986 R20 2.07712 0.00243 -0.00217 0.00185 -0.00033 2.07680 R21 2.90861 0.01105 -0.01105 0.00421 -0.00640 2.90221 R22 2.07183 0.00336 -0.00588 0.00496 -0.00091 2.07091 R23 2.08902 -0.00196 -0.00130 -0.00128 -0.00259 2.08643 R24 1.94166 0.02449 -0.04061 0.03166 -0.00895 1.93271 R25 2.20753 -0.00946 0.00851 -0.00719 0.00132 2.20885 A1 2.20855 0.00424 0.00089 0.00268 0.00334 2.21188 A2 1.99905 -0.00441 0.00304 0.00069 0.00344 2.00249 A3 2.07544 0.00017 -0.00366 -0.00294 -0.00682 2.06862 A4 2.00062 -0.00544 0.00184 -0.00119 0.00077 2.00139 A5 2.19758 0.00498 -0.00597 0.00486 -0.00126 2.19632 A6 2.08481 0.00050 0.00428 -0.00347 0.00067 2.08548 A7 1.98252 -0.00244 0.02058 -0.02418 -0.00353 1.97899 A8 1.82521 0.00711 -0.01508 0.01515 0.00003 1.82524 A9 1.93611 -0.00195 -0.00993 -0.00200 -0.01227 1.92384 A10 1.85118 -0.00721 -0.00569 -0.00054 -0.00642 1.84477 A11 1.95018 0.00289 0.00829 0.00119 0.00951 1.95969 A12 1.91134 0.00178 0.00012 0.01292 0.01319 1.92452 A13 1.89026 0.00334 0.00211 0.01252 0.01426 1.90452 A14 2.06984 -0.00458 0.02278 -0.02836 -0.00212 2.06772 A15 1.96042 -0.00462 -0.00251 0.00362 0.00079 1.96121 A16 1.80691 -0.00089 -0.00114 -0.01457 -0.01881 1.78810 A17 1.95691 0.00342 -0.01107 0.00459 -0.00564 1.95127 A18 1.77394 0.00384 -0.01127 0.02118 0.00888 1.78282 A19 1.78549 0.00211 0.00638 0.01511 0.01880 1.80428 A20 1.90853 0.00439 -0.01003 -0.00524 -0.01441 1.89412 A21 1.97494 -0.00035 -0.00329 0.00474 0.00081 1.97574 A22 1.87070 0.00142 -0.03377 0.00284 -0.03117 1.83953 A23 1.85088 -0.00196 0.01521 -0.00394 0.01324 1.86412 A24 2.04989 -0.00484 0.02238 -0.00978 0.01266 2.06255 A25 1.82912 -0.00052 -0.01165 0.04852 0.03547 1.86459 A26 1.93471 -0.00744 -0.03334 -0.00048 -0.03867 1.89604 A27 1.90855 0.00159 0.00908 -0.00295 0.00593 1.91448 A28 1.96766 -0.00463 0.00160 -0.00347 -0.00203 1.96563 A29 1.83740 0.00424 -0.00727 0.00419 -0.00290 1.83450 A30 1.88401 0.00294 -0.00580 0.00515 -0.00021 1.88380 A31 1.90290 -0.00737 0.00638 0.00050 0.00636 1.90926 A32 1.96222 0.00296 -0.00317 -0.00352 -0.00657 1.95565 A33 1.90468 -0.00019 0.00261 -0.00163 0.00095 1.90563 A34 1.92505 -0.00050 0.00004 0.00072 0.00083 1.92587 A35 1.89460 0.00295 -0.00625 0.00571 -0.00063 1.89397 A36 1.86166 0.00011 0.00184 -0.00185 -0.00002 1.86164 A37 1.94485 -0.00119 0.00185 -0.00813 -0.00625 1.93860 A38 1.93297 -0.00127 0.00015 0.00494 0.00511 1.93808 A39 1.91431 0.00257 -0.00008 -0.00322 -0.00348 1.91082 A40 1.90743 -0.00155 -0.00208 0.00539 0.00341 1.91084 A41 1.92615 -0.00131 0.00313 0.00245 0.00556 1.93171 A42 1.91737 0.00195 -0.00396 0.00333 -0.00070 1.91668 A43 1.93655 -0.00198 0.00109 -0.00436 -0.00310 1.93345 A44 1.86126 0.00025 0.00186 -0.00336 -0.00154 1.85972 A45 1.74149 0.01660 0.03190 0.04611 0.07590 1.81739 A46 1.76151 0.02369 0.15725 0.08226 0.23902 2.00054 A47 1.77829 0.00109 -0.00540 0.02224 0.01262 1.79091 A48 2.72067 -0.05103 -0.21637 -0.16400 -0.37981 2.34086 A49 1.69378 0.00405 0.03020 0.02441 0.05374 1.74752 A50 1.58239 0.01784 0.03389 0.04065 0.06921 1.65160 D1 -3.13244 -0.00306 0.01887 -0.00294 0.01643 -3.11601 D2 -0.01121 -0.00100 0.02624 0.00857 0.03496 0.02374 D3 0.02775 -0.00308 0.00669 -0.03018 -0.02345 0.00430 D4 -3.13421 -0.00102 0.01406 -0.01867 -0.00492 -3.13913 D5 -0.98734 0.00108 0.00464 0.00915 0.01450 -0.97284 D6 -3.08322 -0.00073 0.00472 0.00693 0.01201 -3.07121 D7 1.05485 -0.00449 0.01264 0.01053 0.02326 1.07811 D8 2.17132 0.00101 -0.00662 -0.01591 -0.02198 2.14934 D9 0.07544 -0.00080 -0.00654 -0.01813 -0.02447 0.05097 D10 -2.06967 -0.00456 0.00138 -0.01453 -0.01322 -2.08289 D11 0.95919 -0.00110 -0.01308 0.02255 0.00898 0.96817 D12 -1.05119 0.00444 -0.00757 0.02594 0.01835 -1.03284 D13 -3.11009 -0.00076 0.00631 0.00303 0.00890 -3.10119 D14 -2.16346 -0.00308 -0.01976 0.01174 -0.00825 -2.17171 D15 2.10935 0.00246 -0.01424 0.01513 0.00112 2.11047 D16 0.05045 -0.00274 -0.00036 -0.00778 -0.00834 0.04211 D17 -0.87344 -0.00124 0.01525 -0.00774 0.00812 -0.86531 D18 1.17639 -0.00279 0.02989 -0.03565 -0.00683 1.16956 D19 -3.04422 -0.00488 0.02964 -0.02513 0.00439 -3.03983 D20 1.12150 0.00169 0.00432 -0.00221 0.00250 1.12400 D21 -3.11186 0.00013 0.01896 -0.03011 -0.01245 -3.12432 D22 -1.04928 -0.00195 0.01870 -0.01959 -0.00124 -1.05051 D23 -3.07996 0.00099 0.00556 0.01376 0.01981 -3.06015 D24 -1.03014 -0.00057 0.02020 -0.01415 0.00485 -1.02528 D25 1.03244 -0.00266 0.01994 -0.00363 0.01607 1.04852 D26 0.96927 0.00092 0.00417 -0.00347 0.00060 0.96987 D27 -1.13367 -0.00210 0.01039 -0.00892 0.00149 -1.13218 D28 3.10801 -0.00071 0.00755 -0.00948 -0.00195 3.10606 D29 -1.13112 0.00364 -0.00929 0.01703 0.00759 -1.12353 D30 3.04912 0.00062 -0.00306 0.01158 0.00848 3.05760 D31 1.00761 0.00200 -0.00591 0.01103 0.00504 1.01266 D32 3.04502 0.00342 -0.01593 0.00887 -0.00725 3.03776 D33 0.94207 0.00040 -0.00971 0.00342 -0.00637 0.93571 D34 -1.09943 0.00179 -0.01255 0.00287 -0.00980 -1.10923 D35 1.91043 0.00233 -0.04663 0.00693 -0.04095 1.86948 D36 -0.06867 -0.00199 -0.00742 -0.00145 -0.00898 -0.07766 D37 -2.38938 0.00108 -0.02672 0.01284 -0.01425 -2.40363 D38 -0.30145 0.00647 -0.07400 0.04237 -0.03497 -0.33642 D39 -2.28055 0.00215 -0.03479 0.03399 -0.00300 -2.28355 D40 1.68192 0.00522 -0.05409 0.04828 -0.00827 1.67366 D41 -2.19989 0.00118 -0.05594 0.02369 -0.03349 -2.23338 D42 2.10420 -0.00315 -0.01674 0.01531 -0.00152 2.10267 D43 -0.21651 -0.00007 -0.03603 0.02960 -0.00679 -0.22330 D44 -1.43339 -0.01508 0.04411 -0.07526 -0.03241 -1.46580 D45 0.65988 -0.01418 0.05903 -0.08715 -0.02974 0.63014 D46 2.69189 -0.00936 0.04227 -0.07940 -0.03920 2.65269 D47 -0.18195 0.00163 0.09261 0.03994 0.12984 -0.05211 D48 1.82494 0.00800 0.07091 0.04188 0.10988 1.93483 D49 -2.25512 0.00186 0.08749 0.02949 0.11455 -2.14058 D50 0.96347 0.00630 -0.00741 0.00731 -0.00028 0.96319 D51 3.10991 0.00345 -0.00350 0.00447 0.00075 3.11066 D52 -1.03692 0.00441 -0.00705 0.00365 -0.00356 -1.04048 D53 -0.95951 0.00115 0.00718 -0.00913 -0.00074 -0.96025 D54 1.18693 -0.00170 0.01109 -0.01196 0.00029 1.18722 D55 -2.95990 -0.00073 0.00754 -0.01279 -0.00401 -2.96391 D56 -3.03860 0.00572 -0.00168 0.00009 -0.00191 -3.04052 D57 -0.89216 0.00287 0.00223 -0.00274 -0.00089 -0.89305 D58 1.24419 0.00384 -0.00132 -0.00356 -0.00519 1.23900 D59 -0.75854 0.00656 -0.01152 0.09149 0.08530 -0.67324 D60 2.16608 -0.02596 -0.11787 -0.01487 -0.13699 2.02909 D61 -2.49358 -0.00191 -0.04950 0.05021 0.00502 -2.48855 D62 0.56802 -0.00529 -0.04670 -0.08216 -0.13009 0.43793 D63 -2.02987 0.01222 -0.08422 -0.02153 -0.10508 -2.13495 D64 2.37289 -0.00054 -0.04212 -0.04648 -0.08696 2.28592 D65 1.11103 -0.00085 -0.00682 0.00051 -0.00616 1.10487 D66 -3.13243 -0.00112 -0.00304 -0.00229 -0.00514 -3.13758 D67 -1.01174 -0.00110 -0.00684 0.00791 0.00128 -1.01046 D68 -3.12613 -0.00034 0.00301 -0.00048 0.00231 -3.12382 D69 -1.08640 -0.00060 0.00680 -0.00327 0.00332 -1.08308 D70 1.03429 -0.00059 0.00299 0.00693 0.00974 1.04403 D71 -1.03757 0.00027 -0.00196 0.00408 0.00213 -1.03545 D72 1.00216 0.00000 0.00183 0.00129 0.00314 1.00529 D73 3.12285 0.00002 -0.00197 0.01149 0.00956 3.13241 D74 0.03356 -0.00068 0.00337 -0.00771 -0.00444 0.02912 D75 2.13045 0.00023 -0.00174 -0.00100 -0.00284 2.12761 D76 -2.09899 0.00055 -0.00124 -0.00572 -0.00704 -2.10603 D77 -2.06442 -0.00163 0.00305 -0.00439 -0.00137 -2.06579 D78 0.03248 -0.00072 -0.00206 0.00232 0.00023 0.03270 D79 2.08622 -0.00040 -0.00157 -0.00240 -0.00397 2.08225 D80 2.14938 -0.00017 -0.00055 -0.00006 -0.00063 2.14875 D81 -2.03690 0.00074 -0.00565 0.00665 0.00097 -2.03594 D82 0.01684 0.00106 -0.00516 0.00194 -0.00323 0.01361 Item Value Threshold Converged? Maximum Force 0.052974 0.000450 NO RMS Force 0.008686 0.000300 NO Maximum Displacement 0.291002 0.001800 NO RMS Displacement 0.041992 0.001200 NO Predicted change in Energy=-1.919926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017589 -0.703312 -0.321891 2 6 0 -2.081804 -0.106840 0.342140 3 6 0 -2.271293 1.376137 0.499091 4 6 0 -3.604143 1.751346 1.130351 5 6 0 -4.749550 1.001062 0.387858 6 1 0 -1.222746 -0.574864 0.769060 7 1 0 -3.087617 -1.747234 -0.527428 8 8 0 -3.844070 1.382758 2.541397 9 8 0 -5.172548 -0.050545 1.373844 10 6 0 -4.128275 0.213074 -0.821886 11 1 0 -4.946234 -0.342608 -1.323614 12 6 0 -3.433138 1.203567 -1.774415 13 1 0 -3.013249 0.647837 -2.633418 14 1 0 -4.163291 1.914617 -2.185598 15 6 0 -2.328933 1.934768 -0.996785 16 6 0 -4.305063 0.031154 2.543111 17 1 0 -3.685318 -0.629835 3.017468 18 1 0 -5.106693 0.036000 3.393778 19 1 0 -5.611031 1.618883 0.203149 20 1 0 -3.775301 2.875984 1.144250 21 1 0 -1.361223 1.772909 -1.484939 22 1 0 -2.504170 3.024862 -0.999400 23 1 0 -1.391268 1.827222 1.053028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.293217 0.000000 3 C 2.356921 1.503250 0.000000 4 C 2.911769 2.528170 1.521762 0.000000 5 C 2.531466 2.889014 2.508946 1.557620 0.000000 6 H 2.104314 1.067375 2.231309 3.348557 3.881650 7 H 1.066266 2.111563 3.387562 3.905777 3.339596 8 O 3.637744 3.187666 2.577729 1.477997 2.367132 9 O 2.818771 3.258877 3.349313 2.401249 1.502322 10 C 1.524264 2.375993 2.558531 2.540123 1.571747 11 H 2.203004 3.321940 3.664922 3.493966 2.184781 12 C 2.432836 2.832503 2.559002 2.960907 2.539562 13 H 2.677457 3.207969 3.300535 3.966465 3.502516 14 H 3.411684 3.848160 3.328239 3.366723 2.793020 15 C 2.808771 2.453967 1.597822 2.486868 2.940821 16 C 3.225720 3.131485 3.181701 2.333719 2.404871 17 H 3.406257 3.162619 3.516477 3.039379 3.272196 18 H 4.326331 4.299168 4.267865 3.212969 3.177176 19 H 3.520539 3.931015 3.361601 2.214690 1.076090 20 H 3.941454 3.522578 2.219868 1.137673 2.244243 21 H 3.198109 2.718623 2.218565 3.445416 3.947642 22 H 3.823859 3.433027 2.240090 2.714336 3.325956 23 H 3.307404 2.173199 1.133476 2.215525 3.521796 6 7 8 9 10 6 H 0.000000 7 H 2.555989 0.000000 8 O 3.720860 4.448231 0.000000 9 O 4.030089 3.292496 2.276487 0.000000 10 C 3.405004 2.238857 3.572199 2.445656 0.000000 11 H 4.277569 2.461980 4.373781 2.722645 1.108860 12 C 3.810238 3.222047 4.339033 3.809183 1.540001 13 H 4.034570 3.190155 5.292361 4.605264 2.171163 14 H 4.855340 4.161220 4.767522 4.189282 2.180868 15 C 3.261918 3.788540 3.888327 4.200892 2.496488 16 C 3.607658 3.751406 1.428059 1.458215 3.374545 17 H 3.335059 3.764587 2.074217 2.291055 3.955673 18 H 4.727298 4.757357 2.033353 2.022860 4.331337 19 H 4.938606 4.269907 2.940291 2.085613 2.285949 20 H 4.308672 4.964027 2.046087 3.251090 3.328870 21 H 3.257564 4.035923 4.746380 5.101355 3.244888 22 H 4.210407 4.830742 4.126631 4.712818 3.251981 23 H 2.424675 4.260537 2.903279 4.234030 3.689442 11 12 13 14 15 11 H 0.000000 12 C 2.209828 0.000000 13 H 2.536336 1.105906 0.000000 14 H 2.539898 1.098994 1.768579 0.000000 15 C 3.484756 1.535784 2.191585 2.185990 0.000000 16 C 3.937304 4.558052 5.370804 5.091976 4.478806 17 H 4.529614 5.136838 5.832378 5.811592 4.952898 18 H 4.735280 5.556457 6.409675 5.962269 5.531574 19 H 2.573015 2.970937 3.967054 2.808830 3.508817 20 H 4.221466 3.381222 4.451533 3.487500 2.749891 21 H 4.165783 2.168128 2.305207 2.891814 1.095881 22 H 4.172367 2.186491 2.929065 2.322152 1.104092 23 H 4.795245 3.542966 4.196624 4.263854 2.256660 16 17 18 19 20 16 C 0.000000 17 H 1.022744 0.000000 18 H 1.168875 1.614079 0.000000 19 H 3.114780 4.084788 3.597219 0.000000 20 H 3.214113 3.975904 3.859856 2.415757 0.000000 21 H 5.284420 5.607697 6.391187 4.575394 3.735931 22 H 4.975429 5.557621 5.916623 3.616004 2.496633 23 H 3.733150 3.893432 4.742569 4.309536 2.606115 21 22 23 21 H 0.000000 22 H 1.763366 0.000000 23 H 2.538726 2.623996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699040 -0.882550 1.317740 2 6 0 0.595173 0.384839 1.553003 3 6 0 0.605739 1.253671 0.326309 4 6 0 -0.463317 0.877802 -0.689368 5 6 0 -0.402063 -0.656554 -0.950479 6 1 0 0.504779 0.836390 2.515926 7 1 0 0.690367 -1.667836 2.038970 8 8 0 -1.881696 1.083182 -0.328127 9 8 0 -1.624828 -1.177420 -0.250111 10 6 0 0.817974 -1.249851 -0.156819 11 1 0 0.833180 -2.346015 -0.323450 12 6 0 2.116521 -0.574258 -0.635308 13 1 0 2.974427 -1.007140 -0.087915 14 1 0 2.285247 -0.782491 -1.701121 15 6 0 2.003499 0.935864 -0.379597 16 6 0 -2.288693 -0.064298 0.418195 17 1 0 -2.552734 0.129248 1.387126 18 1 0 -3.386448 -0.230315 0.052627 19 1 0 -0.505570 -0.914136 -1.990146 20 1 0 -0.373089 1.474425 -1.653837 21 1 0 2.823519 1.265351 0.268446 22 1 0 2.101365 1.501257 -1.322875 23 1 0 0.553913 2.347182 0.620103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0584927 1.1454189 1.0542322 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 387.1954020200 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002793 -0.001294 0.000522 Ang= -0.36 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) = -0.726425495855E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9981 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 -0.056066165 -0.027605366 -0.030748050 2 6 0.041878910 0.025795526 0.036970914 3 6 0.027061118 0.019778429 -0.009862279 4 6 -0.021773260 0.015471929 0.014249105 5 6 0.023701927 -0.035261814 0.014947332 6 1 0.008150037 -0.001554414 0.004181314 7 1 -0.001789502 -0.008328024 -0.003536243 8 8 0.023248837 0.003240129 -0.025927252 9 8 0.023349780 0.005565009 -0.006871310 10 6 -0.014740221 -0.001876984 0.002695520 11 1 0.001459284 -0.001190960 -0.000604233 12 6 -0.004354022 0.003162149 0.000197261 13 1 0.000101270 0.001047956 -0.000390200 14 1 -0.001149440 0.001666377 -0.001799696 15 6 0.000988252 0.002156898 0.014979659 16 6 -0.076782192 0.041354647 0.029290691 17 1 0.032215781 -0.030094224 -0.022196713 18 1 0.005652447 0.004301808 -0.012093879 19 1 -0.009459711 -0.000827158 -0.004439405 20 1 0.004354500 -0.013202645 0.002925375 21 1 0.004052425 -0.000152670 0.001040592 22 1 0.000877878 -0.001603176 0.001982417 23 1 -0.010977932 -0.001843423 -0.004990920 ------------------------------------------------------------------- Cartesian Forces: Max 0.076782192 RMS 0.019745621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065397200 RMS 0.008667801 Search for a local minimum. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -2.43D-02 DEPred=-1.92D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 5.0454D+00 1.8280D+00 Trust test= 1.26D+00 RLast= 6.09D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00512 0.00662 0.00750 0.01023 Eigenvalues --- 0.01597 0.01985 0.02543 0.03357 0.03463 Eigenvalues --- 0.03781 0.04417 0.04543 0.04862 0.04961 Eigenvalues --- 0.05009 0.05167 0.05374 0.06221 0.06819 Eigenvalues --- 0.07234 0.07461 0.07675 0.07698 0.07868 Eigenvalues --- 0.08297 0.08592 0.09366 0.09666 0.09896 Eigenvalues --- 0.10716 0.11983 0.12760 0.15725 0.15917 Eigenvalues --- 0.16390 0.18048 0.19314 0.20553 0.23096 Eigenvalues --- 0.25897 0.26308 0.28091 0.28794 0.29007 Eigenvalues --- 0.31407 0.31485 0.33064 0.34620 0.36084 Eigenvalues --- 0.37052 0.37157 0.37176 0.37230 0.37236 Eigenvalues --- 0.37273 0.37323 0.37942 0.38220 0.39927 Eigenvalues --- 0.46869 0.50442 1.02524 RFO step: Lambda=-2.22811168D-02 EMin= 3.75308093D-03 Quartic linear search produced a step of 0.50347. Iteration 1 RMS(Cart)= 0.04009031 RMS(Int)= 0.00999886 Iteration 2 RMS(Cart)= 0.01265404 RMS(Int)= 0.00254026 Iteration 3 RMS(Cart)= 0.00053770 RMS(Int)= 0.00248152 Iteration 4 RMS(Cart)= 0.00000428 RMS(Int)= 0.00248151 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00248151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44383 0.06540 -0.00789 0.09410 0.08611 2.52993 R2 2.01495 0.00895 -0.00171 0.01738 0.01567 2.03062 R3 2.88044 -0.00392 -0.00007 -0.01181 -0.01199 2.86845 R4 2.84073 0.00486 -0.00333 0.01909 0.01579 2.85652 R5 2.01705 0.00891 -0.00236 0.01735 0.01499 2.03204 R6 2.87571 0.00466 0.00150 -0.00455 -0.00324 2.87248 R7 3.01945 -0.01256 0.01560 -0.06967 -0.05419 2.96526 R8 2.14196 -0.01170 0.00475 -0.02958 -0.02483 2.11712 R9 2.94348 0.00769 -0.00783 0.03674 0.02836 2.97184 R10 2.79301 -0.02496 0.02229 -0.03683 -0.01524 2.77777 R11 2.14989 -0.01367 0.00713 -0.03375 -0.02662 2.12327 R12 2.83898 -0.02259 0.01963 -0.05151 -0.03167 2.80730 R13 2.97017 -0.00954 0.00987 -0.04281 -0.03277 2.93740 R14 2.03352 0.00786 -0.00052 0.01405 0.01352 2.04704 R15 2.69864 0.00280 -0.08064 0.04918 -0.03096 2.66768 R16 2.75563 -0.01852 0.01180 -0.01053 0.00181 2.75744 R17 2.09544 -0.00021 0.00012 -0.00194 -0.00182 2.09362 R18 2.91018 0.00770 -0.00110 0.01854 0.01766 2.92784 R19 2.08986 -0.00019 0.00002 -0.00278 -0.00276 2.08710 R20 2.07680 0.00252 -0.00016 0.00414 0.00398 2.08077 R21 2.90221 0.01445 -0.00322 0.03137 0.02829 2.93050 R22 2.07091 0.00314 -0.00046 0.00588 0.00542 2.07633 R23 2.08643 -0.00173 -0.00130 -0.00299 -0.00430 2.08213 R24 1.93271 0.02868 -0.00451 0.05379 0.04928 1.98199 R25 2.20885 -0.01266 0.00067 -0.02238 -0.02172 2.18714 A1 2.21188 0.00510 0.00168 0.00130 0.00288 2.21477 A2 2.00249 -0.00607 0.00173 -0.00753 -0.00598 1.99651 A3 2.06862 0.00099 -0.00343 0.00676 0.00323 2.07185 A4 2.00139 -0.00657 0.00039 -0.00249 -0.00206 1.99933 A5 2.19632 0.00590 -0.00063 0.00068 -0.00002 2.19630 A6 2.08548 0.00066 0.00034 0.00179 0.00207 2.08755 A7 1.97899 -0.00221 -0.00178 -0.01694 -0.01857 1.96042 A8 1.82524 0.00786 0.00002 0.01994 0.01980 1.84504 A9 1.92384 -0.00179 -0.00618 0.02647 0.02011 1.94395 A10 1.84477 -0.00797 -0.00323 -0.01525 -0.01873 1.82604 A11 1.95969 0.00311 0.00479 -0.00455 0.00036 1.96005 A12 1.92452 0.00120 0.00664 -0.01021 -0.00372 1.92080 A13 1.90452 0.00274 0.00718 0.00641 0.01414 1.91866 A14 2.06772 -0.00320 -0.00107 -0.02945 -0.02985 2.03787 A15 1.96121 -0.00416 0.00040 -0.00574 -0.00630 1.95491 A16 1.78810 0.00031 -0.00947 0.02828 0.01758 1.80567 A17 1.95127 0.00342 -0.00284 0.02534 0.02257 1.97384 A18 1.78282 0.00148 0.00447 -0.02091 -0.01686 1.76596 A19 1.80428 0.00286 0.00946 0.01877 0.02685 1.83113 A20 1.89412 0.00691 -0.00726 0.01132 0.00371 1.89783 A21 1.97574 -0.00186 0.00041 0.01394 0.01466 1.99040 A22 1.83953 -0.00061 -0.01570 0.02953 0.01412 1.85364 A23 1.86412 -0.00068 0.00667 -0.02151 -0.01476 1.84936 A24 2.06255 -0.00571 0.00637 -0.04347 -0.03727 2.02528 A25 1.86459 -0.00227 0.01786 -0.05663 -0.04014 1.82445 A26 1.89604 -0.00173 -0.01947 -0.03756 -0.05892 1.83712 A27 1.91448 0.00177 0.00299 -0.00721 -0.00409 1.91039 A28 1.96563 -0.00538 -0.00102 -0.00833 -0.00945 1.95618 A29 1.83450 0.00495 -0.00146 0.01486 0.01327 1.84777 A30 1.88380 0.00347 -0.00011 0.01408 0.01403 1.89783 A31 1.90926 -0.00959 0.00320 -0.02672 -0.02354 1.88572 A32 1.95565 0.00441 -0.00331 0.01165 0.00844 1.96409 A33 1.90563 -0.00055 0.00048 -0.00162 -0.00108 1.90455 A34 1.92587 -0.00013 0.00042 0.00156 0.00186 1.92773 A35 1.89397 0.00265 -0.00032 0.01059 0.01033 1.90430 A36 1.86164 0.00000 -0.00001 -0.00267 -0.00268 1.85896 A37 1.93860 0.00001 -0.00315 -0.00552 -0.00883 1.92976 A38 1.93808 -0.00204 0.00257 -0.00263 0.00001 1.93810 A39 1.91082 0.00467 -0.00175 0.01040 0.00837 1.91919 A40 1.91084 -0.00270 0.00172 -0.01232 -0.01069 1.90015 A41 1.93171 -0.00286 0.00280 -0.01786 -0.01495 1.91676 A42 1.91668 0.00224 -0.00035 0.01379 0.01352 1.93020 A43 1.93345 -0.00230 -0.00156 0.00272 0.00132 1.93478 A44 1.85972 0.00081 -0.00077 0.00298 0.00199 1.86172 A45 1.81739 0.00856 0.03821 0.04621 0.08467 1.90206 A46 2.00054 0.00691 0.12034 0.10928 0.22952 2.23006 A47 1.79091 0.00198 0.00635 0.04852 0.04725 1.83815 A48 2.34086 -0.02890 -0.19122 -0.12258 -0.31505 2.02580 A49 1.74752 0.00435 0.02705 -0.06163 -0.04167 1.70585 A50 1.65160 0.01719 0.03484 -0.02925 -0.01581 1.63579 D1 -3.11601 -0.00322 0.00827 -0.02292 -0.01436 -3.13037 D2 0.02374 -0.00156 0.01760 -0.03365 -0.01601 0.00774 D3 0.00430 -0.00234 -0.01181 0.00701 -0.00477 -0.00047 D4 -3.13913 -0.00068 -0.00248 -0.00372 -0.00641 3.13764 D5 -0.97284 0.00120 0.00730 -0.01541 -0.00781 -0.98064 D6 -3.07121 -0.00089 0.00605 -0.02279 -0.01655 -3.08776 D7 1.07811 -0.00646 0.01171 -0.04213 -0.03019 1.04792 D8 2.14934 0.00207 -0.01107 0.01183 0.00095 2.15030 D9 0.05097 -0.00002 -0.01232 0.00445 -0.00779 0.04318 D10 -2.08289 -0.00559 -0.00666 -0.01488 -0.02143 -2.10433 D11 0.96817 -0.00174 0.00452 -0.01290 -0.00880 0.95937 D12 -1.03284 0.00416 0.00924 0.00162 0.01093 -1.02191 D13 -3.10119 -0.00076 0.00448 -0.01069 -0.00668 -3.10787 D14 -2.17171 -0.00329 -0.00415 -0.00291 -0.00726 -2.17897 D15 2.11047 0.00261 0.00056 0.01161 0.01246 2.12293 D16 0.04211 -0.00231 -0.00420 -0.00069 -0.00515 0.03697 D17 -0.86531 -0.00215 0.00409 0.00599 0.01025 -0.85507 D18 1.16956 -0.00171 -0.00344 0.02876 0.02429 1.19384 D19 -3.03983 -0.00566 0.00221 -0.02741 -0.02524 -3.06507 D20 1.12400 0.00139 0.00126 0.01230 0.01386 1.13786 D21 -3.12432 0.00183 -0.00627 0.03508 0.02790 -3.09641 D22 -1.05051 -0.00211 -0.00062 -0.02110 -0.02163 -1.07214 D23 -3.06015 -0.00048 0.00997 -0.01246 -0.00221 -3.06236 D24 -1.02528 -0.00005 0.00244 0.01032 0.01183 -1.01345 D25 1.04852 -0.00399 0.00809 -0.04585 -0.03770 1.01082 D26 0.96987 0.00150 0.00030 -0.00532 -0.00518 0.96469 D27 -1.13218 -0.00248 0.00075 -0.02107 -0.02030 -1.15248 D28 3.10606 -0.00014 -0.00098 -0.00668 -0.00780 3.09825 D29 -1.12353 0.00397 0.00382 0.01152 0.01540 -1.10813 D30 3.05760 0.00000 0.00427 -0.00422 0.00028 3.05788 D31 1.01266 0.00233 0.00254 0.01016 0.01277 1.02543 D32 3.03776 0.00440 -0.00365 0.03192 0.02809 3.06585 D33 0.93571 0.00043 -0.00320 0.01618 0.01297 0.94868 D34 -1.10923 0.00277 -0.00494 0.03056 0.02547 -1.08377 D35 1.86948 0.00153 -0.02062 0.03831 0.01758 1.88706 D36 -0.07766 -0.00177 -0.00452 -0.00779 -0.01253 -0.09018 D37 -2.40363 0.00153 -0.00717 0.03032 0.02326 -2.38037 D38 -0.33642 0.00368 -0.01760 0.05298 0.03487 -0.30155 D39 -2.28355 0.00039 -0.00151 0.00688 0.00476 -2.27879 D40 1.67366 0.00369 -0.00416 0.04499 0.04055 1.71420 D41 -2.23338 0.00058 -0.01686 0.05340 0.03656 -2.19682 D42 2.10267 -0.00272 -0.00077 0.00730 0.00646 2.10913 D43 -0.22330 0.00059 -0.00342 0.04541 0.04224 -0.18106 D44 -1.46580 -0.01470 -0.01632 -0.06105 -0.07711 -1.54291 D45 0.63014 -0.01280 -0.01497 -0.04831 -0.06331 0.56683 D46 2.65269 -0.00847 -0.01973 -0.01844 -0.03887 2.61382 D47 -0.05211 -0.00059 0.06537 -0.08062 -0.01476 -0.06687 D48 1.93483 0.00797 0.05532 -0.04921 0.00653 1.94136 D49 -2.14058 0.00044 0.05767 -0.09593 -0.03774 -2.17831 D50 0.96319 0.00733 -0.00014 0.02271 0.02236 0.98555 D51 3.11066 0.00403 0.00038 0.01698 0.01712 3.12778 D52 -1.04048 0.00576 -0.00179 0.02378 0.02169 -1.01878 D53 -0.96025 0.00149 -0.00037 -0.01683 -0.01657 -0.97682 D54 1.18722 -0.00182 0.00015 -0.02256 -0.02181 1.16541 D55 -2.96391 -0.00008 -0.00202 -0.01576 -0.01724 -2.98116 D56 -3.04052 0.00634 -0.00096 0.01499 0.01411 -3.02641 D57 -0.89305 0.00304 -0.00045 0.00926 0.00887 -0.88418 D58 1.23900 0.00478 -0.00261 0.01607 0.01344 1.25244 D59 -0.67324 0.00779 0.04295 -0.01969 0.02551 -0.64773 D60 2.02909 -0.02290 -0.06897 -0.00858 -0.08150 1.94759 D61 -2.48855 0.00000 0.00253 0.01753 0.02577 -2.46278 D62 0.43793 -0.00581 -0.06550 0.07083 0.00385 0.44178 D63 -2.13495 0.01600 -0.05290 -0.05227 -0.09007 -2.22502 D64 2.28592 -0.00015 -0.04378 0.11503 0.06154 2.34747 D65 1.10487 -0.00063 -0.00310 0.01347 0.01048 1.11535 D66 -3.13758 -0.00103 -0.00259 0.01017 0.00767 -3.12991 D67 -1.01046 -0.00192 0.00064 0.01472 0.01561 -0.99485 D68 -3.12382 -0.00059 0.00116 -0.00003 0.00120 -3.12262 D69 -1.08308 -0.00099 0.00167 -0.00333 -0.00161 -1.08470 D70 1.04403 -0.00189 0.00490 0.00122 0.00632 1.05036 D71 -1.03545 0.00017 0.00107 0.00720 0.00830 -1.02715 D72 1.00529 -0.00023 0.00158 0.00390 0.00549 1.01078 D73 3.13241 -0.00113 0.00481 0.00845 0.01343 -3.13735 D74 0.02912 -0.00097 -0.00223 -0.00869 -0.01086 0.01826 D75 2.12761 0.00001 -0.00143 -0.00882 -0.01026 2.11735 D76 -2.10603 0.00099 -0.00354 0.00496 0.00144 -2.10459 D77 -2.06579 -0.00199 -0.00069 -0.01008 -0.01068 -2.07647 D78 0.03270 -0.00101 0.00011 -0.01022 -0.01009 0.02262 D79 2.08225 -0.00003 -0.00200 0.00356 0.00162 2.08387 D80 2.14875 -0.00068 -0.00032 -0.00146 -0.00168 2.14707 D81 -2.03594 0.00030 0.00049 -0.00159 -0.00109 -2.03703 D82 0.01361 0.00129 -0.00163 0.01219 0.01062 0.02422 Item Value Threshold Converged? Maximum Force 0.065397 0.000450 NO RMS Force 0.008668 0.000300 NO Maximum Displacement 0.328499 0.001800 NO RMS Displacement 0.049373 0.001200 NO Predicted change in Energy=-1.779982D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.034551 -0.724398 -0.299090 2 6 0 -2.059300 -0.095805 0.368814 3 6 0 -2.246053 1.399011 0.493733 4 6 0 -3.584771 1.763740 1.114504 5 6 0 -4.741313 0.977831 0.394836 6 1 0 -1.193673 -0.561340 0.804992 7 1 0 -3.106643 -1.778499 -0.494916 8 8 0 -3.771264 1.424245 2.532481 9 8 0 -5.184896 -0.039158 1.382692 10 6 0 -4.139360 0.187638 -0.800751 11 1 0 -4.951714 -0.377356 -1.299042 12 6 0 -3.453110 1.202103 -1.749643 13 1 0 -3.035431 0.660818 -2.617028 14 1 0 -4.191316 1.913818 -2.150805 15 6 0 -2.330235 1.941078 -0.976402 16 6 0 -4.279467 0.107303 2.517565 17 1 0 -3.803650 -0.768656 2.843634 18 1 0 -5.075668 0.077291 3.357027 19 1 0 -5.614286 1.580444 0.175294 20 1 0 -3.751763 2.874700 1.132649 21 1 0 -1.358916 1.789636 -1.467169 22 1 0 -2.512109 3.027713 -0.964119 23 1 0 -1.385057 1.874786 1.029896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338782 0.000000 3 C 2.399825 1.511607 0.000000 4 C 2.914072 2.518138 1.520049 0.000000 5 C 2.508416 2.889041 2.532487 1.572629 0.000000 6 H 2.152769 1.075307 2.246633 3.349499 3.888833 7 H 1.074558 2.162040 3.437239 3.919987 3.325832 8 O 3.630043 3.150052 2.546252 1.469931 2.389521 9 O 2.814592 3.286412 3.390483 2.425441 1.485562 10 C 1.517918 2.403096 2.593786 2.541627 1.554406 11 H 2.189944 3.350682 3.700016 3.504001 2.179455 12 C 2.447591 2.848707 2.555092 2.921662 2.511683 13 H 2.700307 3.231186 3.293156 3.929700 3.475896 14 H 3.424491 3.864267 3.323049 3.324554 2.767464 15 C 2.838939 2.455994 1.569146 2.444831 2.936228 16 C 3.189842 3.096373 3.146296 2.279246 2.340320 17 H 3.235767 3.101648 3.556252 3.074220 3.150562 18 H 4.263339 4.249453 4.236994 3.177388 3.114056 19 H 3.491757 3.935121 3.388113 2.243800 1.083247 20 H 3.939261 3.503109 2.202961 1.123588 2.263116 21 H 3.239217 2.723281 2.187404 3.408832 3.945465 22 H 3.846237 3.426092 2.201996 2.658741 3.319355 23 H 3.353027 2.185146 1.120334 2.204140 3.531612 6 7 8 9 10 6 H 0.000000 7 H 2.613559 0.000000 8 O 3.683849 4.456953 0.000000 9 O 4.066481 3.296947 2.337076 0.000000 10 C 3.437506 2.241815 3.574232 2.431462 0.000000 11 H 4.310879 2.452368 4.395430 2.713015 1.107895 12 C 3.839394 3.252441 4.299670 3.788316 1.549347 13 H 4.073814 3.233991 5.257539 4.594336 2.177480 14 H 4.883545 4.189474 4.727505 4.157755 2.192041 15 C 3.275246 3.830130 3.828308 4.199494 2.525538 16 C 3.591951 3.742568 1.411676 1.459175 3.322244 17 H 3.318286 3.556898 2.215103 2.138775 3.782690 18 H 4.689415 4.707280 2.048324 1.980780 4.263328 19 H 4.952330 4.244992 2.996241 2.065260 2.251217 20 H 4.296226 4.971662 2.015870 3.256834 3.332953 21 H 3.273700 4.090405 4.685097 5.109239 3.277405 22 H 4.212995 4.865521 4.047566 4.696489 3.277295 23 H 2.453960 4.316874 2.855649 4.269242 3.712671 11 12 13 14 15 11 H 0.000000 12 C 2.223409 0.000000 13 H 2.546965 1.104447 0.000000 14 H 2.559919 1.101098 1.767326 0.000000 15 C 3.514454 1.550753 2.197276 2.200815 0.000000 16 C 3.905548 4.482245 5.312066 5.006491 4.401141 17 H 4.316588 5.010486 5.696700 5.682463 4.909816 18 H 4.679856 5.475032 6.339748 5.872915 5.457995 19 H 2.538829 2.918768 3.910661 2.747130 3.498778 20 H 4.234251 3.345801 4.412991 3.449286 2.709334 21 H 4.199085 2.193316 2.325320 2.916379 1.098748 22 H 4.202182 2.198950 2.933968 2.338530 1.101818 23 H 4.818417 3.529191 4.183003 4.241872 2.218781 16 17 18 19 20 16 C 0.000000 17 H 1.048822 0.000000 18 H 1.157382 1.611592 0.000000 19 H 3.072152 3.989575 3.559916 0.000000 20 H 3.139260 4.025445 3.811310 2.461833 0.000000 21 H 5.219001 5.577151 6.326076 4.566138 3.696232 22 H 4.875907 5.529871 5.826588 3.607818 2.440613 23 H 3.703345 4.015847 4.718807 4.324738 2.571320 21 22 23 21 H 0.000000 22 H 1.765148 0.000000 23 H 2.498653 2.564290 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.669595 -0.921011 1.318361 2 6 0 0.588438 0.392544 1.563971 3 6 0 0.628764 1.265813 0.330792 4 6 0 -0.439586 0.885303 -0.681330 5 6 0 -0.414098 -0.667393 -0.929624 6 1 0 0.497537 0.847208 2.534178 7 1 0 0.650096 -1.715067 2.042081 8 8 0 -1.834993 1.148092 -0.301226 9 8 0 -1.641006 -1.180678 -0.267711 10 6 0 0.785784 -1.277714 -0.152468 11 1 0 0.795262 -2.373463 -0.315789 12 6 0 2.081237 -0.591450 -0.653784 13 1 0 2.948561 -1.026467 -0.126232 14 1 0 2.233473 -0.793129 -1.725496 15 6 0 1.986379 0.932328 -0.381870 16 6 0 -2.242610 -0.019494 0.379525 17 1 0 -2.465444 -0.124012 1.399058 18 1 0 -3.335162 -0.203032 0.044593 19 1 0 -0.498108 -0.949027 -1.972240 20 1 0 -0.355116 1.484434 -1.628090 21 1 0 2.815006 1.262730 0.259582 22 1 0 2.065950 1.503954 -1.320441 23 1 0 0.592514 2.353001 0.598852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0161621 1.1714567 1.0631420 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 387.5708951383 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003158 -0.000405 0.005768 Ang= -0.75 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) = -0.859014007053E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 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 -0.004970429 0.000491389 0.000992610 2 6 -0.001440382 -0.001131007 0.004573671 3 6 0.018449294 0.003287217 -0.008142981 4 6 -0.022158254 0.013098958 0.012173528 5 6 0.013740330 -0.021896737 0.012186926 6 1 0.001740599 0.000292261 0.000619794 7 1 0.000435921 -0.001774931 -0.000467548 8 8 0.016937154 -0.013016768 -0.025982003 9 8 0.026638233 0.022533408 -0.010518997 10 6 -0.004070516 0.000200810 -0.002349172 11 1 0.000871128 -0.000318652 -0.001746155 12 6 0.000734657 0.002928351 0.002438864 13 1 0.000282041 0.000789361 -0.000247288 14 1 0.000055161 0.000696844 -0.000246395 15 6 -0.002285593 -0.000405566 0.001581122 16 6 -0.077235312 -0.000393361 0.042321803 17 1 0.033427463 -0.009130858 -0.018211460 18 1 0.007226332 0.010454936 -0.003137554 19 1 -0.005800710 0.001707306 -0.002723273 20 1 0.001099326 -0.006577540 -0.000183741 21 1 0.001603589 -0.000224456 -0.001454211 22 1 0.000230789 0.000261880 -0.000856076 23 1 -0.005510820 -0.001872846 -0.000621464 ------------------------------------------------------------------- Cartesian Forces: Max 0.077235312 RMS 0.014345979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022790941 RMS 0.004865681 Search for a local minimum. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.33D-02 DEPred=-1.78D-02 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 5.0454D+00 1.5045D+00 Trust test= 7.45D-01 RLast= 5.02D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00448 0.00618 0.00736 0.01024 Eigenvalues --- 0.01628 0.01961 0.02716 0.03390 0.03569 Eigenvalues --- 0.03861 0.04438 0.04489 0.04928 0.05006 Eigenvalues --- 0.05116 0.05197 0.05416 0.06286 0.07126 Eigenvalues --- 0.07227 0.07672 0.07768 0.07786 0.08104 Eigenvalues --- 0.08209 0.09071 0.09355 0.09422 0.10056 Eigenvalues --- 0.10971 0.12587 0.14578 0.15757 0.15931 Eigenvalues --- 0.17537 0.18435 0.19518 0.21269 0.23842 Eigenvalues --- 0.25910 0.27394 0.27905 0.28777 0.29147 Eigenvalues --- 0.31279 0.31484 0.32540 0.33333 0.35895 Eigenvalues --- 0.36250 0.37086 0.37164 0.37218 0.37232 Eigenvalues --- 0.37267 0.37297 0.37328 0.38063 0.40827 Eigenvalues --- 0.46101 0.54221 0.88577 RFO step: Lambda=-2.43569613D-02 EMin= 3.68698439D-03 Quartic linear search produced a step of -0.07964. Iteration 1 RMS(Cart)= 0.05134696 RMS(Int)= 0.00463326 Iteration 2 RMS(Cart)= 0.00484051 RMS(Int)= 0.00218462 Iteration 3 RMS(Cart)= 0.00004105 RMS(Int)= 0.00218433 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00218433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52993 0.00212 -0.00686 -0.03948 -0.04628 2.48365 R2 2.03062 0.00180 -0.00125 0.00155 0.00030 2.03092 R3 2.86845 -0.00056 0.00095 -0.00287 -0.00225 2.86620 R4 2.85652 0.00040 -0.00126 -0.00020 -0.00110 2.85542 R5 2.03204 0.00153 -0.00119 -0.00164 -0.00283 2.02920 R6 2.87248 0.00938 0.00026 0.07916 0.07950 2.95197 R7 2.96526 -0.00028 0.00432 0.03001 0.03421 2.99947 R8 2.11712 -0.00533 0.00198 -0.01479 -0.01281 2.10431 R9 2.97184 -0.00726 -0.00226 -0.04728 -0.05194 2.91990 R10 2.77777 -0.01086 0.00121 -0.00704 -0.00743 2.77033 R11 2.12327 -0.00667 0.00212 -0.03043 -0.02831 2.09496 R12 2.80730 -0.01453 0.00252 0.00346 0.00705 2.81435 R13 2.93740 -0.00021 0.00261 0.02202 0.02402 2.96142 R14 2.04704 0.00618 -0.00108 0.04762 0.04654 2.09358 R15 2.66768 -0.00181 0.00247 -0.07870 -0.07617 2.59151 R16 2.75744 -0.00861 -0.00014 -0.08358 -0.08153 2.67591 R17 2.09362 0.00031 0.00015 -0.00423 -0.00409 2.08953 R18 2.92784 0.00253 -0.00141 0.00627 0.00550 2.93335 R19 2.08710 -0.00009 0.00022 0.00070 0.00092 2.08802 R20 2.08077 0.00050 -0.00032 -0.00011 -0.00042 2.08035 R21 2.93050 -0.00082 -0.00225 -0.03755 -0.03902 2.89148 R22 2.07633 0.00210 -0.00043 0.01498 0.01455 2.09088 R23 2.08213 0.00021 0.00034 0.00048 0.00082 2.08296 R24 1.98199 0.01713 -0.00392 0.09874 0.09482 2.07681 R25 2.18714 -0.00752 0.00173 -0.02517 -0.02344 2.16370 A1 2.21477 -0.00042 -0.00023 -0.00031 -0.00032 2.21445 A2 1.99651 0.00002 0.00048 0.01026 0.00976 2.00627 A3 2.07185 0.00040 -0.00026 -0.01027 -0.01026 2.06159 A4 1.99933 -0.00071 0.00016 0.00066 -0.00004 1.99929 A5 2.19630 0.00138 0.00000 0.01409 0.01342 2.20972 A6 2.08755 -0.00067 -0.00016 -0.01455 -0.01528 2.07227 A7 1.96042 -0.00227 0.00148 -0.07780 -0.07683 1.88359 A8 1.84504 0.00298 -0.00158 0.05534 0.05368 1.89872 A9 1.94395 -0.00011 -0.00160 -0.01636 -0.02264 1.92132 A10 1.82604 -0.00131 0.00149 0.01329 0.01538 1.84142 A11 1.96005 0.00033 -0.00003 -0.01665 -0.01948 1.94057 A12 1.92080 0.00053 0.00030 0.05269 0.05369 1.97449 A13 1.91866 -0.00078 -0.00113 0.00085 -0.00098 1.91768 A14 2.03787 -0.00143 0.00238 -0.07230 -0.06558 1.97229 A15 1.95491 -0.00171 0.00050 -0.00072 -0.00020 1.95471 A16 1.80567 -0.00054 -0.00140 -0.00706 -0.01538 1.79029 A17 1.97384 0.00269 -0.00180 0.00825 0.00761 1.98144 A18 1.76596 0.00219 0.00134 0.07345 0.07502 1.84098 A19 1.83113 -0.00226 -0.00214 0.01688 0.01176 1.84289 A20 1.89783 0.00234 -0.00030 -0.00045 -0.00037 1.89746 A21 1.99040 0.00036 -0.00117 0.00510 0.00399 1.99439 A22 1.85364 0.00365 -0.00112 0.02225 0.02155 1.87519 A23 1.84936 -0.00098 0.00118 -0.03906 -0.03607 1.81328 A24 2.02528 -0.00295 0.00297 -0.00232 0.00059 2.02587 A25 1.82445 0.00996 0.00320 0.09996 0.09456 1.91901 A26 1.83712 0.01174 0.00469 0.03133 0.03118 1.86830 A27 1.91039 -0.00113 0.00033 -0.04970 -0.04996 1.86043 A28 1.95618 -0.00086 0.00075 0.00532 0.00662 1.96280 A29 1.84777 0.00162 -0.00106 0.03326 0.03234 1.88011 A30 1.89783 0.00106 -0.00112 0.02608 0.02532 1.92315 A31 1.88572 -0.00107 0.00187 0.01500 0.01723 1.90294 A32 1.96409 0.00030 -0.00067 -0.03138 -0.03211 1.93198 A33 1.90455 0.00029 0.00009 0.00224 0.00254 1.90709 A34 1.92773 0.00007 -0.00015 0.00196 0.00181 1.92954 A35 1.90430 0.00071 -0.00082 0.01908 0.01785 1.92215 A36 1.85896 0.00001 0.00021 -0.00554 -0.00542 1.85354 A37 1.92976 -0.00114 0.00070 -0.02257 -0.02195 1.90781 A38 1.93810 0.00003 0.00000 0.00397 0.00410 1.94219 A39 1.91919 -0.00057 -0.00067 -0.01425 -0.01591 1.90328 A40 1.90015 0.00051 0.00085 0.02305 0.02407 1.92422 A41 1.91676 0.00064 0.00119 0.02680 0.02812 1.94488 A42 1.93020 0.00013 -0.00108 -0.01144 -0.01222 1.91798 A43 1.93478 -0.00038 -0.00011 -0.01280 -0.01233 1.92245 A44 1.86172 -0.00029 -0.00016 -0.01011 -0.01105 1.85066 A45 1.90206 -0.00989 -0.00674 0.03288 0.01401 1.91607 A46 2.23006 -0.01104 -0.01828 -0.02138 -0.04780 2.18226 A47 1.83815 0.00038 -0.00376 0.00278 -0.00184 1.83631 A48 2.02580 0.00345 0.02509 -0.13369 -0.11609 1.90972 A49 1.70585 0.01644 0.00332 0.11066 0.11693 1.82277 A50 1.63579 0.01773 0.00126 0.11279 0.11940 1.75518 D1 -3.13037 -0.00153 0.00114 -0.01469 -0.01341 3.13940 D2 0.00774 -0.00057 0.00127 0.05567 0.05763 0.06537 D3 -0.00047 -0.00119 0.00038 -0.04827 -0.04795 -0.04842 D4 3.13764 -0.00023 0.00051 0.02208 0.02309 -3.12245 D5 -0.98064 -0.00052 0.00062 -0.01985 -0.01847 -0.99912 D6 -3.08776 -0.00052 0.00132 -0.02231 -0.02067 -3.10843 D7 1.04792 -0.00147 0.00240 -0.00897 -0.00675 1.04117 D8 2.15030 -0.00022 -0.00008 -0.05042 -0.04974 2.10055 D9 0.04318 -0.00022 0.00062 -0.05288 -0.05194 -0.00876 D10 -2.10433 -0.00116 0.00171 -0.03954 -0.03802 -2.14234 D11 0.95937 0.00055 0.00070 0.07492 0.07357 1.03294 D12 -1.02191 0.00150 -0.00087 0.06539 0.06510 -0.95681 D13 -3.10787 -0.00090 0.00053 -0.02286 -0.02159 -3.12946 D14 -2.17897 -0.00035 0.00058 0.00926 0.00848 -2.17049 D15 2.12293 0.00060 -0.00099 -0.00027 0.00001 2.12294 D16 0.03697 -0.00180 0.00041 -0.08852 -0.08668 -0.04971 D17 -0.85507 -0.00022 -0.00082 -0.04202 -0.04094 -0.89601 D18 1.19384 -0.00247 -0.00193 -0.09900 -0.10206 1.09178 D19 -3.06507 -0.00187 0.00201 -0.05300 -0.05004 -3.11512 D20 1.13786 0.00149 -0.00110 -0.00585 -0.00635 1.13151 D21 -3.09641 -0.00076 -0.00222 -0.06283 -0.06747 3.11930 D22 -1.07214 -0.00017 0.00172 -0.01682 -0.01545 -1.08760 D23 -3.06236 0.00150 0.00018 0.05696 0.05756 -3.00480 D24 -1.01345 -0.00075 -0.00094 -0.00002 -0.00356 -1.01701 D25 1.01082 -0.00015 0.00300 0.04599 0.04846 1.05928 D26 0.96469 -0.00078 0.00041 -0.03158 -0.03177 0.93292 D27 -1.15248 -0.00091 0.00162 -0.02322 -0.02182 -1.17430 D28 3.09825 -0.00121 0.00062 -0.03930 -0.03943 3.05883 D29 -1.10813 0.00105 -0.00123 0.02538 0.02389 -1.08425 D30 3.05788 0.00092 -0.00002 0.03374 0.03384 3.09172 D31 1.02543 0.00062 -0.00102 0.01766 0.01623 1.04166 D32 3.06585 0.00113 -0.00224 0.00990 0.00799 3.07385 D33 0.94868 0.00101 -0.00103 0.01826 0.01795 0.96663 D34 -1.08377 0.00070 -0.00203 0.00218 0.00034 -1.08343 D35 1.88706 0.00304 -0.00140 0.02937 0.02735 1.91441 D36 -0.09018 -0.00105 0.00100 -0.00401 -0.00303 -0.09322 D37 -2.38037 0.00064 -0.00185 -0.00470 -0.00689 -2.38726 D38 -0.30155 0.00552 -0.00278 0.11986 0.11415 -0.18741 D39 -2.27879 0.00142 -0.00038 0.08647 0.08376 -2.19503 D40 1.71420 0.00312 -0.00323 0.08578 0.07990 1.79411 D41 -2.19682 0.00221 -0.00291 0.03536 0.03211 -2.16471 D42 2.10913 -0.00189 -0.00051 0.00197 0.00172 2.11085 D43 -0.18106 -0.00020 -0.00336 0.00128 -0.00214 -0.18320 D44 -1.54291 -0.00628 0.00614 -0.15949 -0.15514 -1.69805 D45 0.56683 -0.00849 0.00504 -0.20553 -0.20124 0.36559 D46 2.61382 -0.00494 0.00310 -0.17175 -0.16969 2.44413 D47 -0.06687 0.00094 0.00118 0.02951 0.02825 -0.03862 D48 1.94136 0.00415 -0.00052 0.04609 0.04291 1.98427 D49 -2.17831 0.00212 0.00301 0.03418 0.03532 -2.14300 D50 0.98555 0.00207 -0.00178 0.03716 0.03438 1.01994 D51 3.12778 0.00098 -0.00136 0.02903 0.02666 -3.12875 D52 -1.01878 0.00133 -0.00173 0.01570 0.01368 -1.00511 D53 -0.97682 0.00183 0.00132 0.00712 0.01022 -0.96660 D54 1.16541 0.00073 0.00174 -0.00100 0.00249 1.16790 D55 -2.98116 0.00108 0.00137 -0.01433 -0.01049 -2.99165 D56 -3.02641 0.00221 -0.00112 0.04192 0.04016 -2.98625 D57 -0.88418 0.00112 -0.00071 0.03379 0.03243 -0.85175 D58 1.25244 0.00147 -0.00107 0.02047 0.01945 1.27189 D59 -0.64773 0.01410 -0.00203 0.23199 0.23136 -0.41637 D60 1.94759 -0.01964 0.00649 -0.05103 -0.04037 1.90721 D61 -2.46278 -0.00083 -0.00205 0.09481 0.09403 -2.36875 D62 0.44178 -0.01100 -0.00031 -0.16975 -0.16687 0.27491 D63 -2.22502 0.02279 0.00717 0.04442 0.04454 -2.18049 D64 2.34747 -0.00643 -0.00490 -0.11252 -0.11136 2.23611 D65 1.11535 0.00053 -0.00083 0.02446 0.02380 1.13915 D66 -3.12991 0.00075 -0.00061 0.02020 0.01977 -3.11014 D67 -0.99485 0.00130 -0.00124 0.03902 0.03819 -0.95666 D68 -3.12262 -0.00048 -0.00010 -0.00881 -0.00901 -3.13163 D69 -1.08470 -0.00025 0.00013 -0.01307 -0.01304 -1.09774 D70 1.05036 0.00030 -0.00050 0.00575 0.00538 1.05574 D71 -1.02715 0.00031 -0.00066 0.01435 0.01379 -1.01336 D72 1.01078 0.00054 -0.00044 0.01009 0.00976 1.02054 D73 -3.13735 0.00109 -0.00107 0.02891 0.02818 -3.10917 D74 0.01826 -0.00029 0.00086 -0.00987 -0.00916 0.00910 D75 2.11735 0.00005 0.00082 0.00229 0.00279 2.12014 D76 -2.10459 -0.00046 -0.00011 -0.02555 -0.02575 -2.13033 D77 -2.07647 -0.00040 0.00085 -0.01079 -0.00981 -2.08628 D78 0.02262 -0.00006 0.00080 0.00137 0.00215 0.02476 D79 2.08387 -0.00057 -0.00013 -0.02648 -0.02639 2.05747 D80 2.14707 0.00029 0.00013 0.00794 0.00810 2.15518 D81 -2.03703 0.00063 0.00009 0.02009 0.02006 -2.01697 D82 0.02422 0.00012 -0.00085 -0.00775 -0.00848 0.01574 Item Value Threshold Converged? Maximum Force 0.022791 0.000450 NO RMS Force 0.004866 0.000300 NO Maximum Displacement 0.249758 0.001800 NO RMS Displacement 0.052099 0.001200 NO Predicted change in Energy=-1.696994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027880 -0.702338 -0.257084 2 6 0 -2.081415 -0.084928 0.414013 3 6 0 -2.220251 1.419128 0.455652 4 6 0 -3.594306 1.756883 1.117547 5 6 0 -4.722798 0.966719 0.417821 6 1 0 -1.218805 -0.536427 0.866907 7 1 0 -3.121676 -1.761464 -0.413513 8 8 0 -3.691772 1.292079 2.504488 9 8 0 -5.168964 -0.054043 1.406239 10 6 0 -4.115471 0.200584 -0.806942 11 1 0 -4.906558 -0.363889 -1.334386 12 6 0 -3.442709 1.223689 -1.760963 13 1 0 -3.021989 0.688623 -2.631349 14 1 0 -4.189149 1.925676 -2.163412 15 6 0 -2.320152 1.964664 -1.031553 16 6 0 -4.345365 0.087317 2.549412 17 1 0 -3.873989 -0.877887 2.781753 18 1 0 -5.081192 0.177045 3.422045 19 1 0 -5.636801 1.559643 0.216747 20 1 0 -3.778355 2.849356 1.157966 21 1 0 -1.361052 1.810489 -1.561255 22 1 0 -2.507257 3.050757 -1.050464 23 1 0 -1.376639 1.865266 1.029485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314292 0.000000 3 C 2.379259 1.511024 0.000000 4 C 2.873711 2.485169 1.562117 0.000000 5 C 2.472650 2.843041 2.543392 1.545144 0.000000 6 H 2.136266 1.073807 2.235223 3.311358 3.839153 7 H 1.074716 2.139559 3.418213 3.866043 3.270733 8 O 3.470552 2.976489 2.525717 1.465997 2.350117 9 O 2.787682 3.243213 3.430562 2.417094 1.489291 10 C 1.516729 2.389484 2.582799 2.529296 1.567117 11 H 2.191930 3.334089 3.687767 3.497378 2.207831 12 C 2.478571 2.880299 2.538894 2.931399 2.540033 13 H 2.751716 3.279831 3.272002 3.939917 3.502504 14 H 3.448055 3.889497 3.315515 3.338716 2.804843 15 C 2.865934 2.519421 1.587251 2.507044 2.978134 16 C 3.199334 3.116901 3.267057 2.324173 2.336554 17 H 3.159312 3.073809 3.663588 3.128868 3.116284 18 H 4.304113 4.256236 4.304328 3.165032 3.126882 19 H 3.485333 3.922283 3.427774 2.241011 1.107877 20 H 3.896166 3.470316 2.228561 1.108606 2.232512 21 H 3.285343 2.830761 2.226949 3.488019 3.991244 22 H 3.871204 3.486912 2.238966 2.748828 3.377528 23 H 3.312770 2.163047 1.113555 2.222059 3.518281 6 7 8 9 10 6 H 0.000000 7 H 2.600212 0.000000 8 O 3.484347 4.261909 0.000000 9 O 4.015885 3.227719 2.280415 0.000000 10 C 3.425731 2.234289 3.512329 2.464316 0.000000 11 H 4.298253 2.446840 4.353721 2.770539 1.105733 12 C 3.866453 3.290870 4.273264 3.826712 1.552260 13 H 4.121894 3.306306 5.214364 4.632836 2.182280 14 H 4.905887 4.218607 4.736889 4.197825 2.195764 15 C 3.327547 3.861145 3.851921 4.258372 2.526974 16 C 3.604894 3.700585 1.371370 1.416030 3.366124 17 H 3.291388 3.399472 2.195184 2.061000 3.755016 18 H 4.685702 4.723243 2.003920 2.030906 4.337914 19 H 4.933043 4.213412 3.014711 2.058578 2.282417 20 H 4.254356 4.915327 2.060517 3.228802 3.315193 21 H 3.379973 4.144388 4.715005 5.175200 3.278354 22 H 4.266651 4.892922 4.139288 4.770729 3.281637 23 H 2.412359 4.275578 2.804286 4.267015 3.693891 11 12 13 14 15 11 H 0.000000 12 C 2.201188 0.000000 13 H 2.518233 1.104931 0.000000 14 H 2.538517 1.100873 1.763952 0.000000 15 C 3.493331 1.530103 2.163378 2.185354 0.000000 16 C 3.949988 4.548128 5.380816 5.061094 4.522082 17 H 4.274692 5.023833 5.699258 5.693325 5.003579 18 H 4.790275 5.535672 6.414484 5.920370 5.536556 19 H 2.576673 2.972919 3.963279 2.809776 3.566855 20 H 4.220142 3.357916 4.427162 3.471813 2.775433 21 H 4.165333 2.171983 2.272090 2.893785 1.106448 22 H 4.182949 2.172109 2.888568 2.309377 1.102254 23 H 4.797639 3.530845 4.182508 4.255402 2.268914 16 17 18 19 20 16 C 0.000000 17 H 1.098998 0.000000 18 H 1.144980 1.726324 0.000000 19 H 3.045796 3.953267 3.534715 0.000000 20 H 3.144278 4.066716 3.736935 2.450117 0.000000 21 H 5.364050 5.692446 6.429685 4.637483 3.783750 22 H 5.011959 5.655802 5.906496 3.690974 2.556054 23 H 3.779500 4.102694 4.722091 4.347750 2.598688 21 22 23 21 H 0.000000 22 H 1.764358 0.000000 23 H 2.591366 2.647616 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574617 -0.828935 1.366679 2 6 0 0.503195 0.473158 1.530434 3 6 0 0.699540 1.276676 0.265918 4 6 0 -0.403793 0.846811 -0.752945 5 6 0 -0.417934 -0.691829 -0.893861 6 1 0 0.381471 0.995861 2.460502 7 1 0 0.467372 -1.581380 2.126507 8 8 0 -1.761825 1.136811 -0.283054 9 8 0 -1.679696 -1.141774 -0.243096 10 6 0 0.774190 -1.283556 -0.066484 11 1 0 0.794878 -2.385025 -0.161269 12 6 0 2.102249 -0.663919 -0.578167 13 1 0 2.946642 -1.086285 -0.004163 14 1 0 2.277370 -0.939219 -1.629578 15 6 0 2.078067 0.855417 -0.398591 16 6 0 -2.313190 0.012952 0.276938 17 1 0 -2.505870 -0.127819 1.349717 18 1 0 -3.379923 -0.036166 -0.136158 19 1 0 -0.513234 -1.052731 -1.936962 20 1 0 -0.305518 1.378950 -1.720507 21 1 0 2.923903 1.172496 0.240354 22 1 0 2.226265 1.354944 -1.369917 23 1 0 0.637162 2.365431 0.491142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0679475 1.1591576 1.0561384 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 387.8861464220 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999532 0.025297 0.012306 0.011997 Ang= 3.51 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) = -0.962922993103E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.027403289 -0.017682863 -0.017153403 2 6 0.027989479 0.017196115 0.007787464 3 6 -0.001461314 0.010714755 -0.002456698 4 6 0.002583180 -0.002045434 0.003391635 5 6 -0.005279385 -0.017975129 -0.002652077 6 1 0.002282786 -0.001321757 0.003337181 7 1 -0.000107576 -0.003499100 -0.000956530 8 8 0.032077831 0.031394061 -0.011605256 9 8 0.001214700 0.017917008 -0.031857344 10 6 -0.008173488 0.002686982 0.002585022 11 1 -0.000839076 -0.000866221 0.000463795 12 6 -0.005011467 -0.003897083 0.000000549 13 1 -0.001521602 -0.001398738 -0.001151090 14 1 -0.001271723 0.000448919 0.000041494 15 6 0.005765212 -0.002801592 0.017382653 16 6 -0.047526013 -0.036551867 0.045710325 17 1 0.018981438 0.007634729 -0.012023288 18 1 0.005224371 0.004297299 -0.006160663 19 1 0.003524378 -0.003852572 -0.002657386 20 1 0.001623767 -0.002698747 0.004574250 21 1 -0.000017685 -0.000221756 0.004052766 22 1 0.001597390 -0.000214976 0.003664076 23 1 -0.004251911 0.002737966 -0.004317475 ------------------------------------------------------------------- Cartesian Forces: Max 0.047526013 RMS 0.013969508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035140222 RMS 0.005963685 Search for a local minimum. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -1.04D-02 DEPred=-1.70D-02 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 5.0454D+00 1.9733D+00 Trust test= 6.12D-01 RLast= 6.58D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00546 0.00700 0.00766 0.01019 Eigenvalues --- 0.01603 0.01929 0.03017 0.03401 0.03571 Eigenvalues --- 0.04034 0.04311 0.04589 0.04677 0.04945 Eigenvalues --- 0.05131 0.05322 0.06211 0.06978 0.07198 Eigenvalues --- 0.07511 0.07672 0.07738 0.07992 0.08175 Eigenvalues --- 0.08273 0.08639 0.09297 0.09321 0.10359 Eigenvalues --- 0.10924 0.12338 0.13100 0.15667 0.15895 Eigenvalues --- 0.17036 0.18410 0.20076 0.21036 0.24096 Eigenvalues --- 0.25889 0.26483 0.27887 0.28724 0.29034 Eigenvalues --- 0.30924 0.31483 0.32131 0.33312 0.36046 Eigenvalues --- 0.36525 0.37117 0.37208 0.37210 0.37232 Eigenvalues --- 0.37279 0.37328 0.37350 0.38209 0.40594 Eigenvalues --- 0.45036 0.55306 0.92954 RFO step: Lambda=-1.11799113D-02 EMin= 3.69006853D-03 Quartic linear search produced a step of -0.13746. Iteration 1 RMS(Cart)= 0.02089195 RMS(Int)= 0.00101114 Iteration 2 RMS(Cart)= 0.00097752 RMS(Int)= 0.00043380 Iteration 3 RMS(Cart)= 0.00000181 RMS(Int)= 0.00043380 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48365 0.03514 0.00636 0.00825 0.01465 2.49831 R2 2.03092 0.00360 -0.00004 0.00544 0.00540 2.03632 R3 2.86620 -0.00007 0.00031 0.00034 0.00073 2.86694 R4 2.85542 0.00262 0.00015 0.00094 0.00105 2.85647 R5 2.02920 0.00380 0.00039 0.00417 0.00456 2.03376 R6 2.95197 -0.00577 -0.01093 0.03113 0.02000 2.97197 R7 2.99947 -0.01934 -0.00470 -0.02674 -0.03149 2.96798 R8 2.10431 -0.00435 0.00176 -0.01677 -0.01501 2.08930 R9 2.91990 0.01457 0.00714 -0.00616 0.00115 2.92105 R10 2.77033 -0.00910 0.00102 -0.02954 -0.02848 2.74185 R11 2.09496 -0.00276 0.00389 -0.02002 -0.01612 2.07884 R12 2.81435 -0.01752 -0.00097 -0.03629 -0.03735 2.77700 R13 2.96142 -0.00845 -0.00330 -0.00500 -0.00806 2.95336 R14 2.09358 -0.00449 -0.00640 0.01535 0.00895 2.10253 R15 2.59151 0.03061 0.01047 0.06651 0.07717 2.66868 R16 2.67591 0.01822 0.01121 -0.00121 0.00974 2.68565 R17 2.08953 0.00082 0.00056 -0.00004 0.00052 2.09006 R18 2.93335 -0.00348 -0.00076 0.00129 0.00051 2.93385 R19 2.08802 0.00100 -0.00013 0.00087 0.00074 2.08876 R20 2.08035 0.00113 0.00006 0.00104 0.00110 2.08145 R21 2.89148 0.01217 0.00536 0.01267 0.01793 2.90940 R22 2.09088 -0.00192 -0.00200 0.00396 0.00196 2.09284 R23 2.08296 -0.00055 -0.00011 0.00095 0.00084 2.08380 R24 2.07681 -0.00111 -0.01303 0.03632 0.02328 2.10009 R25 2.16370 -0.00772 0.00322 -0.02951 -0.02629 2.13741 A1 2.21445 0.00236 0.00004 -0.00853 -0.00856 2.20589 A2 2.00627 -0.00461 -0.00134 0.00041 -0.00070 2.00557 A3 2.06159 0.00226 0.00141 0.00791 0.00924 2.07083 A4 1.99929 -0.00189 0.00001 0.00512 0.00502 2.00431 A5 2.20972 0.00153 -0.00185 0.00085 -0.00125 2.20847 A6 2.07227 0.00047 0.00210 -0.00386 -0.00203 2.07023 A7 1.88359 0.00374 0.01056 -0.00611 0.00440 1.88799 A8 1.89872 -0.00050 -0.00738 0.00209 -0.00518 1.89354 A9 1.92132 0.00053 0.00311 0.01310 0.01686 1.93818 A10 1.84142 -0.00322 -0.00211 -0.00285 -0.00514 1.83628 A11 1.94057 0.00037 0.00268 -0.01209 -0.00899 1.93158 A12 1.97449 -0.00084 -0.00738 0.00481 -0.00272 1.97177 A13 1.91768 -0.00078 0.00013 -0.00361 -0.00299 1.91470 A14 1.97229 -0.00195 0.00901 -0.02931 -0.02070 1.95159 A15 1.95471 -0.00079 0.00003 -0.00790 -0.00797 1.94673 A16 1.79029 0.00621 0.00211 0.02232 0.02486 1.81515 A17 1.98144 0.00115 -0.00105 0.01417 0.01280 1.99424 A18 1.84098 -0.00342 -0.01031 0.00617 -0.00449 1.83649 A19 1.84289 0.00132 -0.00162 -0.00096 -0.00309 1.83981 A20 1.89746 0.00416 0.00005 0.01055 0.01020 1.90766 A21 1.99439 -0.00050 -0.00055 0.00129 0.00087 1.99526 A22 1.87519 -0.00233 -0.00296 0.04249 0.03968 1.91487 A23 1.81328 0.00090 0.00496 -0.01907 -0.01398 1.79931 A24 2.02587 -0.00353 -0.00008 -0.02964 -0.02963 1.99623 A25 1.91901 -0.00369 -0.01300 0.00081 -0.01143 1.90757 A26 1.86830 0.00624 -0.00429 0.02585 0.02144 1.88974 A27 1.86043 0.00381 0.00687 -0.00637 0.00060 1.86103 A28 1.96280 -0.00211 -0.00091 0.00421 0.00321 1.96601 A29 1.88011 -0.00024 -0.00445 0.00377 -0.00078 1.87933 A30 1.92315 0.00113 -0.00348 0.01220 0.00860 1.93175 A31 1.90294 -0.00608 -0.00237 -0.01127 -0.01365 1.88929 A32 1.93198 0.00326 0.00441 -0.00333 0.00112 1.93310 A33 1.90709 -0.00128 -0.00035 -0.00375 -0.00412 1.90297 A34 1.92954 0.00012 -0.00025 -0.00381 -0.00410 1.92544 A35 1.92215 -0.00037 -0.00245 0.00627 0.00391 1.92605 A36 1.85354 -0.00020 0.00075 -0.00107 -0.00032 1.85322 A37 1.90781 0.00269 0.00302 0.00121 0.00420 1.91202 A38 1.94219 -0.00093 -0.00056 0.00078 0.00023 1.94243 A39 1.90328 0.00562 0.00219 0.00045 0.00269 1.90597 A40 1.92422 -0.00338 -0.00331 -0.00117 -0.00452 1.91970 A41 1.94488 -0.00435 -0.00387 -0.00433 -0.00817 1.93671 A42 1.91798 0.00117 0.00168 0.00364 0.00532 1.92330 A43 1.92245 -0.00054 0.00169 0.00421 0.00585 1.92830 A44 1.85066 0.00132 0.00152 -0.00274 -0.00119 1.84947 A45 1.91607 -0.00797 -0.00193 -0.02795 -0.02846 1.88762 A46 2.18226 -0.01513 0.00657 -0.12359 -0.11487 2.06739 A47 1.83631 0.00268 0.00025 0.01692 0.01696 1.85328 A48 1.90972 0.00703 0.01596 0.09852 0.11440 2.02411 A49 1.82277 0.00746 -0.01607 0.00224 -0.01419 1.80858 A50 1.75518 0.01209 -0.01641 0.05581 0.03794 1.79312 D1 3.13940 0.00082 0.00184 0.01545 0.01729 -3.12650 D2 0.06537 -0.00105 -0.00792 -0.02193 -0.02998 0.03539 D3 -0.04842 0.00116 0.00659 0.01031 0.01690 -0.03152 D4 -3.12245 -0.00070 -0.00317 -0.02707 -0.03037 3.13037 D5 -0.99912 0.00247 0.00254 -0.00898 -0.00654 -1.00566 D6 -3.10843 -0.00019 0.00284 -0.02234 -0.01952 -3.12795 D7 1.04117 -0.00277 0.00093 -0.02344 -0.02245 1.01872 D8 2.10055 0.00280 0.00684 -0.01408 -0.00737 2.09318 D9 -0.00876 0.00014 0.00714 -0.02744 -0.02035 -0.02911 D10 -2.14234 -0.00244 0.00523 -0.02855 -0.02328 -2.16562 D11 1.03294 -0.00305 -0.01011 -0.01224 -0.02222 1.01072 D12 -0.95681 -0.00097 -0.00895 -0.00681 -0.01585 -0.97266 D13 -3.12946 0.00006 0.00297 -0.02296 -0.02014 3.13358 D14 -2.17049 -0.00130 -0.00117 0.02214 0.02105 -2.14944 D15 2.12294 0.00079 0.00000 0.02756 0.02742 2.15036 D16 -0.04971 0.00182 0.01192 0.01141 0.02313 -0.02658 D17 -0.89601 -0.00042 0.00563 0.00575 0.01117 -0.88483 D18 1.09178 0.00560 0.01403 0.01392 0.02782 1.11960 D19 -3.11512 -0.00073 0.00688 -0.00413 0.00268 -3.11243 D20 1.13151 -0.00084 0.00087 0.00389 0.00472 1.13623 D21 3.11930 0.00519 0.00927 0.01206 0.02136 3.14066 D22 -1.08760 -0.00115 0.00212 -0.00600 -0.00377 -1.09137 D23 -3.00480 -0.00372 -0.00791 0.00089 -0.00696 -3.01176 D24 -1.01701 0.00231 0.00049 0.00906 0.00969 -1.00733 D25 1.05928 -0.00402 -0.00666 -0.00899 -0.01545 1.04382 D26 0.93292 0.00263 0.00437 0.00226 0.00668 0.93960 D27 -1.17430 -0.00028 0.00300 -0.00179 0.00123 -1.17307 D28 3.05883 0.00293 0.00542 0.00504 0.01051 3.06934 D29 -1.08425 0.00018 -0.00328 0.00979 0.00661 -1.07763 D30 3.09172 -0.00273 -0.00465 0.00574 0.00116 3.09288 D31 1.04166 0.00047 -0.00223 0.01258 0.01044 1.05211 D32 3.07385 0.00239 -0.00110 0.02383 0.02269 3.09653 D33 0.96663 -0.00052 -0.00247 0.01978 0.01723 0.98386 D34 -1.08343 0.00268 -0.00005 0.02661 0.02652 -1.05691 D35 1.91441 0.00045 -0.00376 0.05125 0.04758 1.96199 D36 -0.09322 0.00053 0.00042 -0.00222 -0.00182 -0.09504 D37 -2.38726 0.00210 0.00095 0.02832 0.02932 -2.35794 D38 -0.18741 -0.00033 -0.01569 0.07476 0.05944 -0.12796 D39 -2.19503 -0.00025 -0.01151 0.02129 0.01004 -2.18500 D40 1.79411 0.00132 -0.01098 0.05183 0.04118 1.83529 D41 -2.16471 -0.00035 -0.00441 0.04870 0.04435 -2.12036 D42 2.11085 -0.00027 -0.00024 -0.00477 -0.00505 2.10579 D43 -0.18320 0.00130 0.00029 0.02576 0.02609 -0.15711 D44 -1.69805 -0.00578 0.02133 -0.06334 -0.04121 -1.73926 D45 0.36559 -0.00391 0.02766 -0.06830 -0.04010 0.32549 D46 2.44413 -0.00130 0.02333 -0.04012 -0.01644 2.42769 D47 -0.03862 0.00037 -0.00388 -0.06673 -0.07000 -0.10862 D48 1.98427 0.00471 -0.00590 -0.03544 -0.04072 1.94355 D49 -2.14300 -0.00009 -0.00485 -0.05879 -0.06316 -2.20616 D50 1.01994 0.00087 -0.00473 0.00375 -0.00089 1.01905 D51 -3.12875 0.00135 -0.00366 0.01203 0.00850 -3.12025 D52 -1.00511 0.00218 -0.00188 0.00835 0.00646 -0.99865 D53 -0.96660 -0.00154 -0.00140 -0.02196 -0.02370 -0.99030 D54 1.16790 -0.00106 -0.00034 -0.01368 -0.01431 1.15359 D55 -2.99165 -0.00023 0.00144 -0.01736 -0.01635 -3.00800 D56 -2.98625 0.00101 -0.00552 -0.01018 -0.01552 -3.00177 D57 -0.85175 0.00149 -0.00446 -0.00189 -0.00613 -0.85788 D58 1.27189 0.00232 -0.00267 -0.00558 -0.00817 1.26372 D59 -0.41637 0.00703 -0.03180 0.03815 0.00646 -0.40991 D60 1.90721 -0.00891 0.00555 0.02504 0.03169 1.93890 D61 -2.36875 0.00061 -0.01293 0.03939 0.02697 -2.34178 D62 0.27491 -0.00497 0.02294 0.01886 0.04112 0.31603 D63 -2.18049 0.01798 -0.00612 0.12832 0.12561 -2.05488 D64 2.23611 -0.00160 0.01531 0.02743 0.04192 2.27802 D65 1.13915 -0.00028 -0.00327 0.01989 0.01656 1.15571 D66 -3.11014 -0.00122 -0.00272 0.01417 0.01140 -3.09874 D67 -0.95666 -0.00257 -0.00525 0.01688 0.01157 -0.94509 D68 -3.13163 0.00094 0.00124 0.00858 0.00989 -3.12174 D69 -1.09774 0.00000 0.00179 0.00286 0.00473 -1.09301 D70 1.05574 -0.00135 -0.00074 0.00557 0.00490 1.06064 D71 -1.01336 0.00044 -0.00189 0.01427 0.01238 -1.00098 D72 1.02054 -0.00050 -0.00134 0.00855 0.00723 1.02776 D73 -3.10917 -0.00185 -0.00387 0.01126 0.00739 -3.10178 D74 0.00910 -0.00080 0.00126 -0.00988 -0.00855 0.00055 D75 2.12014 -0.00070 -0.00038 -0.00879 -0.00911 2.11103 D76 -2.13033 0.00127 0.00354 -0.00750 -0.00392 -2.13425 D77 -2.08628 -0.00069 0.00135 -0.00990 -0.00854 -2.09482 D78 0.02476 -0.00058 -0.00030 -0.00880 -0.00910 0.01566 D79 2.05747 0.00139 0.00363 -0.00752 -0.00391 2.05357 D80 2.15518 -0.00155 -0.00111 -0.00980 -0.01088 2.14429 D81 -2.01697 -0.00144 -0.00276 -0.00871 -0.01144 -2.02841 D82 0.01574 0.00053 0.00117 -0.00742 -0.00625 0.00949 Item Value Threshold Converged? Maximum Force 0.035140 0.000450 NO RMS Force 0.005964 0.000300 NO Maximum Displacement 0.137423 0.001800 NO RMS Displacement 0.020906 0.001200 NO Predicted change in Energy=-6.614657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031013 -0.712514 -0.267070 2 6 0 -2.072781 -0.088298 0.396218 3 6 0 -2.215794 1.415421 0.453260 4 6 0 -3.602373 1.751539 1.114932 5 6 0 -4.723350 0.954719 0.409355 6 1 0 -1.218899 -0.543103 0.867687 7 1 0 -3.119878 -1.776674 -0.411392 8 8 0 -3.665610 1.301363 2.492802 9 8 0 -5.206171 -0.008541 1.408615 10 6 0 -4.121963 0.189218 -0.813286 11 1 0 -4.910171 -0.372297 -1.348718 12 6 0 -3.449905 1.226051 -1.753317 13 1 0 -3.037580 0.700235 -2.633797 14 1 0 -4.200014 1.933073 -2.141467 15 6 0 -2.316754 1.962292 -1.015579 16 6 0 -4.366312 0.076680 2.551915 17 1 0 -3.801268 -0.844669 2.810508 18 1 0 -5.095277 0.171702 3.411509 19 1 0 -5.632391 1.551994 0.175235 20 1 0 -3.777171 2.836809 1.157312 21 1 0 -1.354956 1.810198 -1.543156 22 1 0 -2.496444 3.050241 -1.020045 23 1 0 -1.388471 1.871503 1.027633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322046 0.000000 3 C 2.389889 1.511581 0.000000 4 C 2.882350 2.498239 1.572699 0.000000 5 C 2.470065 2.848433 2.549904 1.545752 0.000000 6 H 2.144792 1.076218 2.236374 3.317749 3.838583 7 H 1.077572 2.144589 3.428478 3.874371 3.271889 8 O 3.474955 2.977235 2.504936 1.450925 2.362145 9 O 2.834574 3.293849 3.447132 2.399229 1.469526 10 C 1.517117 2.395633 2.596381 2.535517 1.562853 11 H 2.194754 3.343088 3.701720 3.505793 2.210587 12 C 2.478393 2.871320 2.535325 2.919971 2.524367 13 H 2.756320 3.276219 3.273645 3.934107 3.488174 14 H 3.446601 3.879549 3.307219 3.315759 2.781681 15 C 2.867930 2.501522 1.570589 2.497260 2.972767 16 C 3.217535 3.151909 3.289575 2.335311 2.342861 17 H 3.175256 3.064076 3.630200 3.107223 3.139040 18 H 4.309868 4.277273 4.311553 3.162106 3.124800 19 H 3.477183 3.925585 3.430610 2.245846 1.112612 20 H 3.896577 3.469937 2.225742 1.100074 2.235387 21 H 3.286585 2.807264 2.209654 3.481343 3.986253 22 H 3.874411 3.469252 2.218564 2.732733 3.375426 23 H 3.324357 2.169743 1.105612 2.218868 3.513429 6 7 8 9 10 6 H 0.000000 7 H 2.602203 0.000000 8 O 3.468349 4.266905 0.000000 9 O 4.059150 3.285017 2.294480 0.000000 10 C 3.433619 2.242860 3.517861 2.480214 0.000000 11 H 4.308957 2.460895 4.371195 2.796930 1.106010 12 C 3.870007 3.305455 4.252261 3.821845 1.552527 13 H 4.136893 3.328804 5.199788 4.641793 2.179744 14 H 4.906475 4.233447 4.707557 4.169568 2.193442 15 C 3.320991 3.871681 3.816409 4.255541 2.538403 16 C 3.623115 3.710756 1.412206 1.421183 3.375937 17 H 3.245632 3.422509 2.173659 2.153640 3.782017 18 H 4.691298 4.723658 2.040613 2.014043 4.335497 19 H 4.934352 4.211518 3.049944 2.034246 2.261798 20 H 4.248817 4.917021 2.038032 3.193933 3.318415 21 H 3.371751 4.154695 4.678353 5.181951 3.288862 22 H 4.255323 4.904919 4.094584 4.753646 3.297046 23 H 2.425832 4.286929 2.767154 4.272534 3.700141 11 12 13 14 15 11 H 0.000000 12 C 2.202451 0.000000 13 H 2.511642 1.105323 0.000000 14 H 2.539194 1.101456 1.764520 0.000000 15 C 3.505295 1.539590 2.175088 2.194343 0.000000 16 C 3.963875 4.549272 5.389431 5.049919 4.525841 17 H 4.330354 5.023926 5.710552 5.691828 4.972098 18 H 4.794785 5.522166 6.407744 5.894019 5.524989 19 H 2.558697 2.930665 3.917805 2.750279 3.546806 20 H 4.226374 3.342664 4.414119 3.446371 2.760264 21 H 4.176199 2.184995 2.291886 2.909884 1.107485 22 H 4.200936 2.185050 2.901646 2.325467 1.102697 23 H 4.804587 3.521335 4.183002 4.236951 2.246034 16 17 18 19 20 16 C 0.000000 17 H 1.111318 0.000000 18 H 1.131070 1.751762 0.000000 19 H 3.070524 4.005205 3.559095 0.000000 20 H 3.148066 4.035705 3.731166 2.461110 0.000000 21 H 5.370564 5.655718 6.420542 4.616924 3.770090 22 H 5.009727 5.616585 5.888852 3.675269 2.535093 23 H 3.796362 4.046953 4.723621 4.340453 2.579636 21 22 23 21 H 0.000000 22 H 1.764750 0.000000 23 H 2.571738 2.609600 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588256 -0.801837 1.392986 2 6 0 0.533013 0.512782 1.521566 3 6 0 0.705604 1.284574 0.233378 4 6 0 -0.411302 0.818634 -0.771014 5 6 0 -0.421384 -0.724523 -0.859984 6 1 0 0.398088 1.061871 2.437285 7 1 0 0.476120 -1.526647 2.182440 8 8 0 -1.739938 1.151326 -0.292238 9 8 0 -1.693351 -1.142365 -0.254168 10 6 0 0.771736 -1.297666 -0.029031 11 1 0 0.799113 -2.401370 -0.094957 12 6 0 2.086736 -0.680881 -0.577385 13 1 0 2.941842 -1.093659 -0.011569 14 1 0 2.240463 -0.978683 -1.626616 15 6 0 2.062206 0.851342 -0.428962 16 6 0 -2.325191 0.007062 0.292968 17 1 0 -2.484702 -0.002352 1.392739 18 1 0 -3.379551 -0.050112 -0.112464 19 1 0 -0.492747 -1.123297 -1.896223 20 1 0 -0.318598 1.326812 -1.742262 21 1 0 2.912842 1.188730 0.194826 22 1 0 2.194664 1.336259 -1.410415 23 1 0 0.640734 2.373842 0.411324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0498479 1.1604965 1.0553105 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 387.6034376543 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.011690 -0.002657 0.001151 Ang= 1.38 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) = -0.104363257034 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9972 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 -0.019361182 -0.013116391 -0.011898321 2 6 0.019096761 0.012175056 0.007376715 3 6 -0.007337474 0.006887272 -0.000990415 4 6 0.008835655 -0.004741260 -0.000209491 5 6 -0.006633120 -0.008631962 -0.004189139 6 1 0.001567168 -0.000822259 0.001360406 7 1 -0.000196972 -0.001420270 -0.001172816 8 8 0.014116250 0.007212328 -0.005025214 9 8 0.006354739 0.004766874 -0.018696026 10 6 -0.003519029 0.001163155 0.003695256 11 1 -0.000554219 -0.000703984 0.000897054 12 6 -0.001816274 -0.001737598 0.000218596 13 1 -0.000888825 -0.000565943 -0.000577320 14 1 -0.000423141 0.000619876 0.000237521 15 6 0.002762977 -0.002607715 0.009156922 16 6 -0.026335180 -0.013723667 0.037641001 17 1 0.006999773 0.010289947 -0.018332903 18 1 0.004279409 0.004316390 -0.003659358 19 1 0.004259251 -0.003034551 -0.001752897 20 1 0.000124980 0.001671218 0.002897761 21 1 -0.001103308 -0.000315088 0.002715136 22 1 0.000823251 -0.000349015 0.001909866 23 1 -0.001051492 0.002667589 -0.001602335 ------------------------------------------------------------------- Cartesian Forces: Max 0.037641001 RMS 0.008791963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023567416 RMS 0.003783694 Search for a local minimum. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 DE= -8.07D-03 DEPred=-6.61D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.27D-01 DXNew= 5.0454D+00 9.8163D-01 Trust test= 1.22D+00 RLast= 3.27D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00574 0.00690 0.00756 0.01017 Eigenvalues --- 0.01601 0.01922 0.03033 0.03404 0.03529 Eigenvalues --- 0.04035 0.04314 0.04595 0.04706 0.04940 Eigenvalues --- 0.05122 0.05269 0.06128 0.06917 0.07186 Eigenvalues --- 0.07612 0.07709 0.07779 0.08014 0.08225 Eigenvalues --- 0.08393 0.08767 0.09298 0.09725 0.10002 Eigenvalues --- 0.10956 0.12376 0.13067 0.15734 0.15928 Eigenvalues --- 0.16841 0.18406 0.19953 0.21096 0.24051 Eigenvalues --- 0.25869 0.26853 0.27577 0.28701 0.28978 Eigenvalues --- 0.31302 0.31484 0.32370 0.33557 0.34033 Eigenvalues --- 0.36222 0.37057 0.37140 0.37226 0.37233 Eigenvalues --- 0.37252 0.37321 0.37391 0.38191 0.39631 Eigenvalues --- 0.43478 0.50690 0.71246 RFO step: Lambda=-6.25949038D-03 EMin= 3.69073886D-03 Quartic linear search produced a step of 0.63941. Iteration 1 RMS(Cart)= 0.02540723 RMS(Int)= 0.00110558 Iteration 2 RMS(Cart)= 0.00088362 RMS(Int)= 0.00069452 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00069452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49831 0.02357 0.00937 0.01651 0.02594 2.52425 R2 2.03632 0.00158 0.00345 0.00000 0.00345 2.03977 R3 2.86694 -0.00136 0.00047 -0.00329 -0.00274 2.86419 R4 2.85647 0.00143 0.00067 -0.00220 -0.00155 2.85492 R5 2.03376 0.00219 0.00291 0.00128 0.00419 2.03795 R6 2.97197 -0.00778 0.01279 -0.00295 0.00946 2.98143 R7 2.96798 -0.01131 -0.02013 -0.01734 -0.03757 2.93041 R8 2.08930 -0.00052 -0.00960 -0.00083 -0.01043 2.07888 R9 2.92105 0.00919 0.00074 0.00383 0.00382 2.92486 R10 2.74185 -0.00363 -0.01821 -0.00371 -0.02244 2.71941 R11 2.07884 0.00174 -0.01031 0.00348 -0.00682 2.07201 R12 2.77700 -0.01041 -0.02388 -0.01802 -0.04179 2.73522 R13 2.95336 -0.00655 -0.00515 -0.00903 -0.01389 2.93947 R14 2.10253 -0.00474 0.00572 -0.00237 0.00335 2.10588 R15 2.66868 0.00821 0.04934 -0.01657 0.03340 2.70209 R16 2.68565 0.00863 0.00623 0.01367 0.02034 2.70599 R17 2.09006 0.00032 0.00034 -0.00109 -0.00076 2.08930 R18 2.93385 -0.00170 0.00032 -0.00502 -0.00456 2.92929 R19 2.08876 0.00040 0.00047 0.00019 0.00067 2.08942 R20 2.08145 0.00060 0.00070 -0.00021 0.00049 2.08194 R21 2.90940 0.00527 0.01146 -0.00321 0.00832 2.91773 R22 2.09284 -0.00221 0.00125 -0.00329 -0.00204 2.09080 R23 2.08380 -0.00049 0.00054 -0.00002 0.00051 2.08431 R24 2.10009 -0.00924 0.01489 -0.02077 -0.00588 2.09420 R25 2.13741 -0.00518 -0.01681 -0.02889 -0.04569 2.09172 A1 2.20589 0.00228 -0.00548 0.00148 -0.00403 2.20186 A2 2.00557 -0.00346 -0.00045 -0.00439 -0.00477 2.00079 A3 2.07083 0.00119 0.00591 0.00284 0.00871 2.07954 A4 2.00431 -0.00151 0.00321 -0.00004 0.00273 2.00704 A5 2.20847 0.00092 -0.00080 -0.00064 -0.00183 2.20664 A6 2.07023 0.00060 -0.00130 0.00082 -0.00087 2.06937 A7 1.88799 0.00289 0.00281 0.00407 0.00667 1.89466 A8 1.89354 -0.00043 -0.00331 -0.00583 -0.00897 1.88457 A9 1.93818 -0.00008 0.01078 0.00319 0.01400 1.95218 A10 1.83628 -0.00219 -0.00329 0.00304 -0.00049 1.83579 A11 1.93158 0.00003 -0.00575 -0.00850 -0.01407 1.91751 A12 1.97177 -0.00018 -0.00174 0.00405 0.00230 1.97407 A13 1.91470 -0.00008 -0.00191 -0.00257 -0.00370 1.91099 A14 1.95159 -0.00124 -0.01324 -0.00970 -0.02276 1.92882 A15 1.94673 -0.00095 -0.00510 -0.00402 -0.00933 1.93740 A16 1.81515 0.00302 0.01589 0.01763 0.03247 1.84762 A17 1.99424 0.00069 0.00819 -0.00111 0.00669 2.00093 A18 1.83649 -0.00128 -0.00287 0.00086 -0.00225 1.83424 A19 1.83981 -0.00034 -0.00197 -0.00344 -0.00706 1.83275 A20 1.90766 0.00239 0.00652 0.00453 0.01036 1.91802 A21 1.99526 0.00031 0.00056 -0.00007 0.00076 1.99603 A22 1.91487 -0.00116 0.02537 0.01002 0.03632 1.95119 A23 1.79931 0.00112 -0.00894 0.00875 0.00022 1.79953 A24 1.99623 -0.00238 -0.01895 -0.01775 -0.03660 1.95964 A25 1.90757 -0.00228 -0.00731 -0.00726 -0.01570 1.89188 A26 1.88974 0.00252 0.01371 -0.00224 0.01087 1.90061 A27 1.86103 0.00295 0.00039 0.00867 0.00907 1.87010 A28 1.96601 -0.00197 0.00205 -0.00036 0.00162 1.96763 A29 1.87933 0.00032 -0.00050 0.00255 0.00200 1.88132 A30 1.93175 0.00078 0.00550 0.00222 0.00757 1.93932 A31 1.88929 -0.00458 -0.00873 -0.01286 -0.02154 1.86775 A32 1.93310 0.00233 0.00072 -0.00049 0.00027 1.93337 A33 1.90297 -0.00082 -0.00263 0.00092 -0.00172 1.90125 A34 1.92544 0.00044 -0.00262 -0.00133 -0.00403 1.92141 A35 1.92605 -0.00014 0.00250 0.00045 0.00298 1.92903 A36 1.85322 -0.00006 -0.00020 0.00160 0.00140 1.85463 A37 1.91202 0.00173 0.00269 0.00500 0.00763 1.91964 A38 1.94243 -0.00112 0.00015 -0.00641 -0.00621 1.93621 A39 1.90597 0.00364 0.00172 0.00416 0.00569 1.91166 A40 1.91970 -0.00190 -0.00289 -0.00309 -0.00600 1.91370 A41 1.93671 -0.00262 -0.00523 0.00006 -0.00509 1.93162 A42 1.92330 0.00037 0.00340 -0.00366 -0.00013 1.92317 A43 1.92830 -0.00053 0.00374 0.00225 0.00601 1.93430 A44 1.84947 0.00089 -0.00076 0.00002 -0.00084 1.84864 A45 1.88762 -0.00075 -0.01819 0.01930 -0.00045 1.88716 A46 2.06739 -0.00813 -0.07345 -0.03059 -0.10477 1.96262 A47 1.85328 0.00024 0.01085 0.00568 0.01639 1.86967 A48 2.02411 -0.00545 0.07315 -0.07193 -0.00361 2.02050 A49 1.80858 0.00673 -0.00907 0.02071 0.01137 1.81995 A50 1.79312 0.01111 0.02426 0.07615 0.10002 1.89314 D1 -3.12650 0.00057 0.01105 0.01585 0.02694 -3.09956 D2 0.03539 -0.00038 -0.01917 0.00730 -0.01191 0.02347 D3 -0.03152 0.00083 0.01081 0.01403 0.02482 -0.00669 D4 3.13037 -0.00011 -0.01942 0.00548 -0.01403 3.11634 D5 -1.00566 0.00204 -0.00418 -0.00298 -0.00711 -1.01277 D6 -3.12795 0.00028 -0.01248 -0.01136 -0.02377 3.13146 D7 1.01872 -0.00162 -0.01435 -0.01228 -0.02656 0.99217 D8 2.09318 0.00233 -0.00471 -0.00467 -0.00940 2.08378 D9 -0.02911 0.00056 -0.01301 -0.01305 -0.02606 -0.05518 D10 -2.16562 -0.00133 -0.01489 -0.01397 -0.02885 -2.19447 D11 1.01072 -0.00187 -0.01421 -0.00939 -0.02396 0.98676 D12 -0.97266 -0.00057 -0.01014 -0.01207 -0.02221 -0.99487 D13 3.13358 0.00001 -0.01288 -0.01527 -0.02824 3.10535 D14 -2.14944 -0.00099 0.01346 -0.00158 0.01161 -2.13783 D15 2.15036 0.00031 0.01753 -0.00426 0.01336 2.16372 D16 -0.02658 0.00089 0.01479 -0.00746 0.00734 -0.01924 D17 -0.88483 -0.00062 0.00715 -0.01227 -0.00493 -0.88976 D18 1.11960 0.00230 0.01779 0.00211 0.01925 1.13885 D19 -3.11243 -0.00075 0.00172 -0.00578 -0.00385 -3.11628 D20 1.13623 -0.00087 0.00302 -0.01559 -0.01241 1.12382 D21 3.14066 0.00205 0.01366 -0.00120 0.01176 -3.13076 D22 -1.09137 -0.00100 -0.00241 -0.00910 -0.01134 -1.10271 D23 -3.01176 -0.00242 -0.00445 -0.01358 -0.01774 -3.02950 D24 -1.00733 0.00050 0.00619 0.00081 0.00643 -1.00089 D25 1.04382 -0.00255 -0.00988 -0.00709 -0.01666 1.02716 D26 0.93960 0.00187 0.00427 0.00877 0.01298 0.95258 D27 -1.17307 0.00029 0.00078 0.01258 0.01330 -1.15977 D28 3.06934 0.00195 0.00672 0.01441 0.02099 3.09033 D29 -1.07763 -0.00016 0.00423 0.00525 0.00968 -1.06795 D30 3.09288 -0.00174 0.00074 0.00906 0.01001 3.10288 D31 1.05211 -0.00009 0.00668 0.01090 0.01770 1.06980 D32 3.09653 0.00134 0.01451 0.01137 0.02594 3.12247 D33 0.98386 -0.00024 0.01102 0.01518 0.02626 1.01012 D34 -1.05691 0.00141 0.01696 0.01702 0.03395 -1.02296 D35 1.96199 0.00052 0.03043 0.03336 0.06424 2.02623 D36 -0.09504 0.00088 -0.00116 0.02124 0.02014 -0.07490 D37 -2.35794 0.00181 0.01875 0.04175 0.06063 -2.29732 D38 -0.12796 0.00034 0.03801 0.03619 0.07473 -0.05323 D39 -2.18500 0.00070 0.00642 0.02408 0.03063 -2.15436 D40 1.83529 0.00162 0.02633 0.04458 0.07112 1.90641 D41 -2.12036 -0.00029 0.02836 0.02501 0.05383 -2.06653 D42 2.10579 0.00007 -0.00323 0.01289 0.00974 2.11553 D43 -0.15711 0.00100 0.01668 0.03340 0.05022 -0.10689 D44 -1.73926 -0.00474 -0.02635 -0.06015 -0.08500 -1.82426 D45 0.32549 -0.00367 -0.02564 -0.05765 -0.08209 0.24340 D46 2.42769 -0.00207 -0.01051 -0.05037 -0.06005 2.36764 D47 -0.10862 0.00196 -0.04476 -0.00341 -0.04748 -0.15610 D48 1.94355 0.00399 -0.02604 0.00502 -0.02062 1.92293 D49 -2.20616 0.00125 -0.04039 -0.00583 -0.04542 -2.25159 D50 1.01905 0.00038 -0.00057 -0.01441 -0.01517 1.00387 D51 -3.12025 0.00034 0.00544 -0.00795 -0.00260 -3.12284 D52 -0.99865 0.00074 0.00413 -0.01549 -0.01148 -1.01013 D53 -0.99030 0.00010 -0.01515 -0.01838 -0.03368 -1.02398 D54 1.15359 0.00005 -0.00915 -0.01193 -0.02110 1.13249 D55 -3.00800 0.00046 -0.01046 -0.01947 -0.02998 -3.03798 D56 -3.00177 0.00093 -0.00992 -0.02526 -0.03498 -3.03675 D57 -0.85788 0.00088 -0.00392 -0.01880 -0.02240 -0.88028 D58 1.26372 0.00129 -0.00522 -0.02634 -0.03129 1.23243 D59 -0.40991 0.00593 0.00413 0.05769 0.06084 -0.34908 D60 1.93890 -0.01120 0.02026 -0.06047 -0.03542 1.90348 D61 -2.34178 -0.00152 0.01724 0.02312 0.04036 -2.30142 D62 0.31603 -0.00445 0.02629 -0.02842 -0.00190 0.31413 D63 -2.05488 0.01364 0.08032 0.06671 0.14946 -1.90541 D64 2.27802 -0.00141 0.02680 -0.00494 0.02168 2.29970 D65 1.15571 -0.00061 0.01059 0.01062 0.02118 1.17689 D66 -3.09874 -0.00092 0.00729 0.01234 0.01960 -3.07914 D67 -0.94509 -0.00213 0.00740 0.00360 0.01100 -0.93409 D68 -3.12174 0.00069 0.00632 0.01556 0.02194 -3.09981 D69 -1.09301 0.00039 0.00303 0.01727 0.02036 -1.07265 D70 1.06064 -0.00083 0.00313 0.00854 0.01176 1.07240 D71 -1.00098 0.00014 0.00792 0.00968 0.01765 -0.98332 D72 1.02776 -0.00017 0.00462 0.01140 0.01608 1.04384 D73 -3.10178 -0.00138 0.00473 0.00266 0.00748 -3.09430 D74 0.00055 -0.00066 -0.00547 -0.00686 -0.01223 -0.01168 D75 2.11103 -0.00045 -0.00583 -0.01032 -0.01610 2.09493 D76 -2.13425 0.00054 -0.00250 -0.01115 -0.01359 -2.14784 D77 -2.09482 -0.00064 -0.00546 -0.01144 -0.01687 -2.11169 D78 0.01566 -0.00044 -0.00582 -0.01490 -0.02074 -0.00508 D79 2.05357 0.00055 -0.00250 -0.01574 -0.01823 2.03534 D80 2.14429 -0.00097 -0.00696 -0.01268 -0.01957 2.12472 D81 -2.02841 -0.00076 -0.00732 -0.01613 -0.02344 -2.05185 D82 0.00949 0.00023 -0.00400 -0.01697 -0.02093 -0.01143 Item Value Threshold Converged? Maximum Force 0.023567 0.000450 NO RMS Force 0.003784 0.000300 NO Maximum Displacement 0.113735 0.001800 NO RMS Displacement 0.025632 0.001200 NO Predicted change in Energy=-4.570713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024042 -0.727882 -0.274242 2 6 0 -2.049432 -0.086958 0.376641 3 6 0 -2.211852 1.413114 0.452776 4 6 0 -3.603860 1.734054 1.122447 5 6 0 -4.719113 0.938294 0.402328 6 1 0 -1.192333 -0.537599 0.851329 7 1 0 -3.107807 -1.796195 -0.403816 8 8 0 -3.620995 1.285701 2.489762 9 8 0 -5.243300 0.036103 1.405468 10 6 0 -4.121734 0.169147 -0.810575 11 1 0 -4.905792 -0.391864 -1.351770 12 6 0 -3.462082 1.223403 -1.735919 13 1 0 -3.063526 0.714283 -2.632842 14 1 0 -4.219890 1.936791 -2.097276 15 6 0 -2.322875 1.956632 -0.995311 16 6 0 -4.401881 0.090110 2.562865 17 1 0 -3.782183 -0.809306 2.750323 18 1 0 -5.106887 0.212432 3.407382 19 1 0 -5.608989 1.546782 0.119995 20 1 0 -3.774840 2.815850 1.174528 21 1 0 -1.363238 1.804210 -1.524458 22 1 0 -2.495818 3.045947 -0.990181 23 1 0 -1.402076 1.883893 1.029697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335775 0.000000 3 C 2.402514 1.510759 0.000000 4 C 2.889301 2.507700 1.577704 0.000000 5 C 2.471266 2.859895 2.552324 1.547771 0.000000 6 H 2.158304 1.078436 2.236860 3.324060 3.849421 7 H 1.079398 2.156562 3.440371 3.877913 3.274692 8 O 3.471396 2.969728 2.480168 1.439049 2.384100 9 O 2.886210 3.357740 3.463157 2.377162 1.447414 10 C 1.515666 2.401980 2.605986 2.540414 1.555501 11 H 2.194302 3.352486 3.711017 3.512308 2.209305 12 C 2.477074 2.859290 2.527737 2.907082 2.496702 13 H 2.764849 3.275265 3.276393 3.928624 3.464593 14 H 3.442962 3.863511 3.287738 3.284389 2.737562 15 C 2.866739 2.476548 1.550708 2.485028 2.955058 16 C 3.258333 3.216356 3.316481 2.326842 2.342642 17 H 3.119199 3.026314 3.561434 3.024973 3.073275 18 H 4.333220 4.315444 4.307269 3.129753 3.115701 19 H 3.465758 3.924974 3.416014 2.249561 1.114383 20 H 3.901368 3.469863 2.220704 1.096462 2.239009 21 H 3.276095 2.767952 2.186905 3.468633 3.965377 22 H 3.877289 3.447109 2.197477 2.722502 3.365164 23 H 3.339521 2.174812 1.100094 2.208824 3.505779 6 7 8 9 10 6 H 0.000000 7 H 2.613139 0.000000 8 O 3.450693 4.258432 0.000000 9 O 4.128745 3.345319 2.317123 0.000000 10 C 3.441338 2.248571 3.519895 2.487259 0.000000 11 H 4.320262 2.470530 4.384324 2.810592 1.105609 12 C 3.866102 3.319335 4.229127 3.801412 1.550116 13 H 4.148255 3.357532 5.184434 4.638888 2.176610 14 H 4.897242 4.247320 4.671564 4.114511 2.188562 15 C 3.302937 3.879394 3.779021 4.240407 2.542662 16 C 3.691148 3.746195 1.429883 1.431947 3.385975 17 H 3.222937 3.373029 2.117293 2.158290 3.708458 18 H 4.734943 4.749330 2.049831 2.014289 4.331693 19 H 4.938254 4.207825 3.104203 2.017008 2.230643 20 H 4.244929 4.920068 2.023577 3.152253 3.326561 21 H 3.340306 4.154790 4.634682 5.173543 3.285173 22 H 4.234623 4.915760 4.058878 4.727256 3.309357 23 H 2.437094 4.302037 2.722723 4.279080 3.704524 11 12 13 14 15 11 H 0.000000 12 C 2.200217 0.000000 13 H 2.501729 1.105676 0.000000 14 H 2.539464 1.101714 1.765937 0.000000 15 C 3.509125 1.543994 2.184834 2.193943 0.000000 16 C 3.976254 4.543911 5.401496 5.016001 4.524024 17 H 4.273631 4.935660 5.640589 5.588547 4.879525 18 H 4.801577 5.493723 6.396208 5.836218 5.493329 19 H 2.533561 2.856257 3.840644 2.645373 3.494343 20 H 4.236822 3.332328 4.406655 3.416945 2.748574 21 H 4.171600 2.187967 2.303787 2.916531 1.106405 22 H 4.213937 2.193503 2.908140 2.329873 1.102969 23 H 4.809000 3.511197 4.188388 4.209612 2.225718 16 17 18 19 20 16 C 0.000000 17 H 1.108204 0.000000 18 H 1.106890 1.797364 0.000000 19 H 3.089760 3.975801 3.583226 0.000000 20 H 3.122550 3.952840 3.679371 2.467119 0.000000 21 H 5.373798 5.563768 6.393099 4.560362 3.758160 22 H 4.999418 5.523502 5.846798 3.629300 2.524838 23 H 3.816685 3.984819 4.708799 4.317328 2.553337 21 22 23 21 H 0.000000 22 H 1.763547 0.000000 23 H 2.555693 2.574209 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.612277 -0.756510 1.429140 2 6 0 0.580241 0.576791 1.503843 3 6 0 0.711916 1.293633 0.180517 4 6 0 -0.429185 0.783834 -0.782366 5 6 0 -0.425496 -0.763617 -0.813655 6 1 0 0.455750 1.165272 2.398950 7 1 0 0.497681 -1.443494 2.253773 8 8 0 -1.722111 1.163927 -0.277653 9 8 0 -1.700897 -1.152944 -0.250820 10 6 0 0.766154 -1.307170 0.025453 11 1 0 0.799243 -2.412016 0.001099 12 6 0 2.059598 -0.704898 -0.580460 13 1 0 2.932641 -1.105842 -0.033142 14 1 0 2.174905 -1.030934 -1.626490 15 6 0 2.037084 0.835794 -0.482061 16 6 0 -2.343047 0.007395 0.289299 17 1 0 -2.398980 0.056241 1.395012 18 1 0 -3.373496 -0.039138 -0.112217 19 1 0 -0.456441 -1.202805 -1.837377 20 1 0 -0.355286 1.261225 -1.766675 21 1 0 2.895588 1.192702 0.117704 22 1 0 2.152847 1.294135 -1.478587 23 1 0 0.642365 2.385278 0.297477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0350193 1.1655084 1.0560150 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 387.7641877535 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 0.016180 -0.005229 0.000857 Ang= 1.95 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) = -0.110297545184 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.005646067 -0.004803968 -0.002596422 2 6 0.005206112 0.002091829 0.003545334 3 6 -0.010173217 0.002219315 0.002952733 4 6 0.014197046 -0.002133461 -0.005567105 5 6 -0.006893974 0.000932120 -0.004251514 6 1 0.000452657 -0.000502097 -0.000364608 7 1 0.000254378 0.000450311 -0.001376032 8 8 0.001737210 -0.000535317 -0.002230765 9 8 0.006181214 -0.002950948 -0.004826482 10 6 0.000321517 -0.001603956 0.003562476 11 1 -0.000826683 -0.001026774 0.001052784 12 6 -0.000048372 0.000290626 -0.001861511 13 1 -0.000235761 0.000199900 -0.000129211 14 1 -0.000248301 0.000725993 -0.000345576 15 6 0.001776675 0.000180670 0.000061819 16 6 -0.010394428 -0.006928452 0.021163755 17 1 0.000308082 0.005704152 -0.013401002 18 1 0.000138871 0.002618441 0.001903630 19 1 0.003420994 -0.001374894 -0.000337276 20 1 -0.001085720 0.004004671 0.001489683 21 1 -0.000489779 -0.000085889 0.000843739 22 1 0.000105353 -0.000008742 0.000342490 23 1 0.001942194 0.002536470 0.000369061 ------------------------------------------------------------------- Cartesian Forces: Max 0.021163755 RMS 0.004669854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009432562 RMS 0.001936546 Search for a local minimum. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 28 DE= -5.93D-03 DEPred=-4.57D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 5.0454D+00 1.1092D+00 Trust test= 1.30D+00 RLast= 3.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00551 0.00671 0.00760 0.01024 Eigenvalues --- 0.01594 0.01914 0.03032 0.03403 0.03513 Eigenvalues --- 0.04055 0.04315 0.04580 0.04722 0.04935 Eigenvalues --- 0.05103 0.05215 0.06056 0.06293 0.07135 Eigenvalues --- 0.07333 0.07692 0.07790 0.07850 0.08057 Eigenvalues --- 0.08419 0.08831 0.09254 0.09733 0.10033 Eigenvalues --- 0.11154 0.12103 0.12433 0.15756 0.15913 Eigenvalues --- 0.16569 0.18399 0.20180 0.21155 0.23973 Eigenvalues --- 0.25810 0.26716 0.27532 0.28768 0.29181 Eigenvalues --- 0.29526 0.31418 0.31495 0.33471 0.35740 Eigenvalues --- 0.36433 0.37031 0.37143 0.37228 0.37234 Eigenvalues --- 0.37263 0.37368 0.37640 0.38031 0.39038 Eigenvalues --- 0.43093 0.50129 0.69353 RFO step: Lambda=-2.76763148D-03 EMin= 3.67575613D-03 Quartic linear search produced a step of 0.44982. Iteration 1 RMS(Cart)= 0.01990144 RMS(Int)= 0.00118356 Iteration 2 RMS(Cart)= 0.00091980 RMS(Int)= 0.00066258 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00066258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52425 0.00619 0.01167 -0.00174 0.00999 2.53424 R2 2.03977 -0.00030 0.00155 -0.00281 -0.00126 2.03850 R3 2.86419 -0.00087 -0.00123 -0.00044 -0.00162 2.86257 R4 2.85492 0.00219 -0.00070 0.00344 0.00274 2.85767 R5 2.03795 0.00041 0.00189 -0.00089 0.00099 2.03894 R6 2.98143 -0.00720 0.00425 -0.01196 -0.00785 2.97358 R7 2.93041 -0.00051 -0.01690 0.01069 -0.00620 2.92422 R8 2.07888 0.00271 -0.00469 0.00811 0.00342 2.08230 R9 2.92486 0.00425 0.00172 0.00572 0.00665 2.93151 R10 2.71941 0.00233 -0.01009 0.00988 -0.00052 2.71889 R11 2.07201 0.00419 -0.00307 0.01105 0.00799 2.08000 R12 2.73522 0.00033 -0.01880 0.01035 -0.00848 2.72673 R13 2.93947 -0.00210 -0.00625 0.00158 -0.00462 2.93485 R14 2.10588 -0.00340 0.00151 -0.00437 -0.00287 2.10301 R15 2.70209 0.00393 0.01503 0.01043 0.02597 2.72806 R16 2.70599 0.00164 0.00915 -0.00634 0.00333 2.70931 R17 2.08930 0.00059 -0.00034 0.00141 0.00107 2.09037 R18 2.92929 0.00250 -0.00205 0.00719 0.00519 2.93448 R19 2.08942 -0.00007 0.00030 0.00002 0.00032 2.08974 R20 2.08194 0.00075 0.00022 0.00205 0.00227 2.08421 R21 2.91773 0.00178 0.00374 0.00434 0.00817 2.92590 R22 2.09080 -0.00082 -0.00092 -0.00068 -0.00160 2.08920 R23 2.08431 -0.00002 0.00023 0.00016 0.00039 2.08470 R24 2.09420 -0.00672 -0.00265 -0.01408 -0.01673 2.07747 R25 2.09172 0.00165 -0.02055 -0.00172 -0.02227 2.06944 A1 2.20186 0.00102 -0.00181 0.00259 0.00070 2.20256 A2 2.00079 -0.00105 -0.00215 0.00020 -0.00196 1.99884 A3 2.07954 0.00003 0.00392 -0.00195 0.00190 2.08143 A4 2.00704 -0.00035 0.00123 -0.00057 0.00048 2.00752 A5 2.20664 -0.00026 -0.00082 -0.00138 -0.00238 2.20426 A6 2.06937 0.00060 -0.00039 0.00260 0.00203 2.07140 A7 1.89466 0.00089 0.00300 -0.00247 0.00041 1.89507 A8 1.88457 -0.00025 -0.00403 0.00113 -0.00282 1.88176 A9 1.95218 0.00000 0.00630 0.00167 0.00797 1.96015 A10 1.83579 -0.00019 -0.00022 0.00365 0.00326 1.83905 A11 1.91751 -0.00006 -0.00633 -0.00094 -0.00712 1.91039 A12 1.97407 -0.00034 0.00103 -0.00294 -0.00189 1.97218 A13 1.91099 0.00092 -0.00166 0.00271 0.00133 1.91233 A14 1.92882 0.00025 -0.01024 0.00658 -0.00336 1.92547 A15 1.93740 -0.00058 -0.00420 0.00561 0.00138 1.93878 A16 1.84762 -0.00140 0.01461 -0.01425 -0.00025 1.84738 A17 2.00093 0.00023 0.00301 -0.00229 0.00050 2.00143 A18 1.83424 0.00053 -0.00101 0.00101 -0.00001 1.83423 A19 1.83275 -0.00002 -0.00318 0.00236 -0.00152 1.83123 A20 1.91802 -0.00016 0.00466 -0.00367 0.00081 1.91883 A21 1.99603 0.00052 0.00034 -0.00112 -0.00091 1.99512 A22 1.95119 -0.00064 0.01634 -0.01123 0.00569 1.95688 A23 1.79953 0.00065 0.00010 0.01413 0.01435 1.81388 A24 1.95964 -0.00031 -0.01646 0.00006 -0.01634 1.94329 A25 1.89188 0.00209 -0.00706 0.01530 0.00810 1.89998 A26 1.90061 0.00262 0.00489 0.00963 0.01484 1.91545 A27 1.87010 0.00110 0.00408 0.00625 0.01029 1.88039 A28 1.96763 -0.00100 0.00073 -0.00329 -0.00262 1.96502 A29 1.88132 0.00048 0.00090 -0.00004 0.00092 1.88225 A30 1.93932 0.00018 0.00341 -0.00544 -0.00200 1.93732 A31 1.86775 -0.00165 -0.00969 -0.00206 -0.01184 1.85591 A32 1.93337 0.00085 0.00012 0.00480 0.00493 1.93830 A33 1.90125 -0.00019 -0.00077 0.00187 0.00111 1.90236 A34 1.92141 0.00063 -0.00181 0.00328 0.00147 1.92288 A35 1.92903 -0.00031 0.00134 -0.00308 -0.00180 1.92723 A36 1.85463 -0.00016 0.00063 -0.00233 -0.00170 1.85292 A37 1.91964 0.00058 0.00343 0.00035 0.00382 1.92346 A38 1.93621 -0.00054 -0.00280 0.00002 -0.00278 1.93343 A39 1.91166 0.00054 0.00256 -0.00122 0.00124 1.91291 A40 1.91370 -0.00023 -0.00270 -0.00169 -0.00438 1.90932 A41 1.93162 -0.00062 -0.00229 -0.00115 -0.00342 1.92819 A42 1.92317 0.00009 -0.00006 0.00311 0.00313 1.92630 A43 1.93430 0.00002 0.00270 0.00066 0.00335 1.93765 A44 1.84864 0.00017 -0.00038 0.00036 -0.00007 1.84857 A45 1.88716 -0.00206 -0.00020 -0.01425 -0.01606 1.87111 A46 1.96262 -0.00194 -0.04713 -0.00924 -0.06012 1.90250 A47 1.86967 0.00075 0.00737 0.00265 0.01005 1.87971 A48 2.02050 -0.00724 -0.00163 -0.04635 -0.05288 1.96762 A49 1.81995 0.00500 0.00511 0.02176 0.02676 1.84672 A50 1.89314 0.00663 0.04499 0.05173 0.09739 1.99053 D1 -3.09956 0.00000 0.01212 -0.03549 -0.02331 -3.12287 D2 0.02347 -0.00004 -0.00536 0.00692 0.00153 0.02500 D3 -0.00669 0.00020 0.01117 -0.01488 -0.00371 -0.01040 D4 3.11634 0.00016 -0.00631 0.02753 0.02113 3.13747 D5 -1.01277 0.00105 -0.00320 0.01274 0.00967 -1.00309 D6 3.13146 0.00069 -0.01069 0.01733 0.00670 3.13815 D7 0.99217 -0.00007 -0.01195 0.01344 0.00151 0.99368 D8 2.08378 0.00127 -0.00423 0.03193 0.02778 2.11156 D9 -0.05518 0.00091 -0.01172 0.03652 0.02480 -0.03038 D10 -2.19447 0.00015 -0.01298 0.03263 0.01962 -2.17485 D11 0.98676 -0.00045 -0.01078 0.01218 0.00119 0.98795 D12 -0.99487 -0.00054 -0.00999 0.00859 -0.00139 -0.99626 D13 3.10535 0.00007 -0.01270 0.01039 -0.00237 3.10298 D14 -2.13783 -0.00040 0.00522 -0.02663 -0.02158 -2.15941 D15 2.16372 -0.00049 0.00601 -0.03022 -0.02416 2.13956 D16 -0.01924 0.00012 0.00330 -0.02842 -0.02513 -0.04438 D17 -0.88976 0.00006 -0.00222 -0.00640 -0.00851 -0.89827 D18 1.13885 -0.00096 0.00866 -0.01829 -0.00997 1.12888 D19 -3.11628 -0.00051 -0.00173 -0.00962 -0.01120 -3.12748 D20 1.12382 0.00008 -0.00558 -0.00441 -0.00993 1.11389 D21 -3.13076 -0.00094 0.00529 -0.01631 -0.01139 3.14104 D22 -1.10271 -0.00049 -0.00510 -0.00764 -0.01262 -1.11533 D23 -3.02950 -0.00047 -0.00798 -0.00627 -0.01413 -3.04363 D24 -1.00089 -0.00149 0.00289 -0.01816 -0.01559 -1.01648 D25 1.02716 -0.00104 -0.00750 -0.00950 -0.01682 1.01034 D26 0.95258 0.00053 0.00584 0.00284 0.00867 0.96125 D27 -1.15977 0.00023 0.00598 0.00084 0.00678 -1.15299 D28 3.09033 0.00052 0.00944 0.00209 0.01145 3.10179 D29 -1.06795 -0.00028 0.00436 0.00337 0.00789 -1.06006 D30 3.10288 -0.00059 0.00450 0.00137 0.00600 3.10888 D31 1.06980 -0.00029 0.00796 0.00262 0.01067 1.08048 D32 3.12247 0.00011 0.01167 0.00380 0.01553 3.13800 D33 1.01012 -0.00020 0.01181 0.00180 0.01364 1.02376 D34 -1.02296 0.00009 0.01527 0.00305 0.01831 -1.00465 D35 2.02623 -0.00025 0.02889 -0.00678 0.02248 2.04871 D36 -0.07490 0.00060 0.00906 0.00709 0.01619 -0.05871 D37 -2.29732 0.00075 0.02727 0.01101 0.03832 -2.25900 D38 -0.05323 -0.00024 0.03362 -0.00795 0.02589 -0.02734 D39 -2.15436 0.00062 0.01378 0.00592 0.01960 -2.13476 D40 1.90641 0.00077 0.03199 0.00984 0.04173 1.94814 D41 -2.06653 -0.00010 0.02422 0.00119 0.02580 -2.04073 D42 2.11553 0.00075 0.00438 0.01506 0.01951 2.13504 D43 -0.10689 0.00090 0.02259 0.01898 0.04164 -0.06525 D44 -1.82426 -0.00200 -0.03824 0.01041 -0.02679 -1.85105 D45 0.24340 -0.00159 -0.03693 0.00883 -0.02711 0.21629 D46 2.36764 -0.00174 -0.02701 -0.00031 -0.02667 2.34097 D47 -0.15610 0.00187 -0.02136 0.00434 -0.01743 -0.17353 D48 1.92293 0.00132 -0.00928 -0.00458 -0.01436 1.90857 D49 -2.25159 0.00101 -0.02043 -0.00169 -0.02220 -2.27378 D50 1.00387 -0.00007 -0.00683 -0.00771 -0.01465 0.98922 D51 -3.12284 -0.00046 -0.00117 -0.01104 -0.01227 -3.13511 D52 -1.01013 -0.00036 -0.00516 -0.00969 -0.01486 -1.02499 D53 -1.02398 0.00044 -0.01515 -0.00159 -0.01671 -1.04069 D54 1.13249 0.00005 -0.00949 -0.00492 -0.01433 1.11816 D55 -3.03798 0.00015 -0.01349 -0.00357 -0.01692 -3.05490 D56 -3.03675 0.00024 -0.01574 -0.01214 -0.02787 -3.06462 D57 -0.88028 -0.00015 -0.01008 -0.01546 -0.02548 -0.90576 D58 1.23243 -0.00005 -0.01407 -0.01411 -0.02808 1.20435 D59 -0.34908 0.00323 0.02736 -0.00504 0.02091 -0.32816 D60 1.90348 -0.00943 -0.01593 -0.08461 -0.09684 1.80665 D61 -2.30142 -0.00193 0.01815 -0.02472 -0.00709 -2.30851 D62 0.31413 -0.00342 -0.00085 -0.00254 -0.00225 0.31188 D63 -1.90541 0.00658 0.06723 0.05816 0.12358 -1.78183 D64 2.29970 -0.00108 0.00975 0.00468 0.01473 2.31443 D65 1.17689 -0.00050 0.00953 0.00012 0.00966 1.18655 D66 -3.07914 -0.00044 0.00882 0.00024 0.00908 -3.07006 D67 -0.93409 -0.00090 0.00495 0.00042 0.00535 -0.92874 D68 -3.09981 0.00020 0.00987 0.00631 0.01613 -3.08368 D69 -1.07265 0.00026 0.00916 0.00643 0.01555 -1.05710 D70 1.07240 -0.00021 0.00529 0.00661 0.01182 1.08422 D71 -0.98332 -0.00012 0.00794 0.00119 0.00913 -0.97419 D72 1.04384 -0.00006 0.00723 0.00131 0.00855 1.05239 D73 -3.09430 -0.00053 0.00336 0.00148 0.00482 -3.08948 D74 -0.01168 -0.00049 -0.00550 -0.00582 -0.01130 -0.02298 D75 2.09493 -0.00037 -0.00724 -0.00673 -0.01395 2.08098 D76 -2.14784 -0.00009 -0.00611 -0.00398 -0.01006 -2.15789 D77 -2.11169 -0.00043 -0.00759 -0.00640 -0.01400 -2.12569 D78 -0.00508 -0.00032 -0.00933 -0.00731 -0.01665 -0.02173 D79 2.03534 -0.00003 -0.00820 -0.00456 -0.01275 2.02259 D80 2.12472 -0.00027 -0.00880 -0.00376 -0.01257 2.11215 D81 -2.05185 -0.00015 -0.01054 -0.00467 -0.01522 -2.06707 D82 -0.01143 0.00013 -0.00941 -0.00192 -0.01132 -0.02276 Item Value Threshold Converged? Maximum Force 0.009433 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.186493 0.001800 NO RMS Displacement 0.020000 0.001200 NO Predicted change in Energy=-2.083919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020236 -0.734124 -0.266350 2 6 0 -2.044020 -0.084856 0.384728 3 6 0 -2.211964 1.416260 0.457058 4 6 0 -3.600184 1.733763 1.126458 5 6 0 -4.719658 0.940667 0.402386 6 1 0 -1.174273 -0.531227 0.841293 7 1 0 -3.089818 -1.800929 -0.410374 8 8 0 -3.613579 1.275928 2.490380 9 8 0 -5.261677 0.060144 1.408830 10 6 0 -4.122357 0.158273 -0.798892 11 1 0 -4.907876 -0.409072 -1.332471 12 6 0 -3.469810 1.217062 -1.728693 13 1 0 -3.081038 0.711878 -2.632317 14 1 0 -4.230145 1.934157 -2.080953 15 6 0 -2.323087 1.950569 -0.990940 16 6 0 -4.429400 0.087995 2.575901 17 1 0 -3.774246 -0.791558 2.651635 18 1 0 -5.110014 0.211919 3.424816 19 1 0 -5.590694 1.558979 0.090205 20 1 0 -3.771607 2.819342 1.186831 21 1 0 -1.363400 1.790598 -1.515982 22 1 0 -2.488269 3.041304 -0.988217 23 1 0 -1.407194 1.899871 1.033821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341063 0.000000 3 C 2.408479 1.512212 0.000000 4 C 2.892528 2.505830 1.573550 0.000000 5 C 2.477936 2.865493 2.552980 1.551291 0.000000 6 H 2.162317 1.078961 2.239897 3.331147 3.863788 7 H 1.078729 2.161201 3.445775 3.887977 3.291398 8 O 3.462935 2.957874 2.473584 1.438776 2.386531 9 O 2.908805 3.379811 3.470687 2.375140 1.442925 10 C 1.514809 2.404071 2.609510 2.542008 1.553054 11 H 2.192135 3.354931 3.715130 3.513990 2.206116 12 C 2.479454 2.862589 2.529697 2.904456 2.485962 13 H 2.773521 3.288275 3.285678 3.929650 3.456421 14 H 3.446214 3.864601 3.283713 3.274827 2.719121 15 C 2.866815 2.472508 1.547428 2.482208 2.950392 16 C 3.277196 3.243633 3.342276 2.344576 2.352758 17 H 3.014376 2.938023 3.483009 2.955284 2.992244 18 H 4.345903 4.327879 4.319342 3.142936 3.133455 19 H 3.463049 3.920184 3.401583 2.250889 1.112866 20 H 3.911957 3.473081 2.221192 1.100688 2.245790 21 H 3.268166 2.755589 2.180155 3.462503 3.958155 22 H 3.880456 3.443140 2.192244 2.723577 3.365345 23 H 3.351161 2.183119 1.101903 2.201223 3.505881 6 7 8 9 10 6 H 0.000000 7 H 2.616892 0.000000 8 O 3.454781 4.260956 0.000000 9 O 4.168775 3.389699 2.316054 0.000000 10 C 3.443372 2.248456 3.511028 2.486305 0.000000 11 H 4.322031 2.468372 4.373627 2.803581 1.106176 12 C 3.864043 3.315211 4.221932 3.793849 1.552862 13 H 4.152954 3.354296 5.181098 4.637975 2.179971 14 H 4.894485 4.247593 4.659453 4.093234 2.192958 15 C 3.291833 3.872812 3.773606 4.238857 2.546877 16 C 3.740074 3.778935 1.443628 1.433707 3.389461 17 H 3.178831 3.295932 2.079979 2.117170 3.595761 18 H 4.766226 4.779271 2.060243 2.027373 4.337978 19 H 4.943467 4.218287 3.122489 2.023247 2.215510 20 H 4.253452 4.935869 2.026411 3.143686 3.338773 21 H 3.314119 4.135451 4.623757 5.171611 3.284897 22 H 4.223348 4.913551 4.059989 4.724927 3.319331 23 H 2.449807 4.314260 2.716432 4.287454 3.710002 11 12 13 14 15 11 H 0.000000 12 C 2.206657 0.000000 13 H 2.506684 1.105845 0.000000 14 H 2.551522 1.102915 1.765904 0.000000 15 C 3.516487 1.548317 2.191567 2.196649 0.000000 16 C 3.968802 4.552487 5.415981 5.013413 4.541817 17 H 4.159869 4.828510 5.537238 5.480397 4.784713 18 H 4.801903 5.500840 6.407462 5.835561 5.503524 19 H 2.522593 2.814862 3.798432 2.589553 3.464026 20 H 4.249781 3.340458 4.416354 3.416463 2.756023 21 H 4.175588 2.193435 2.315194 2.925411 1.105559 22 H 4.228250 2.199906 2.912158 2.335375 1.103175 23 H 4.815115 3.514555 4.201625 4.203814 2.222856 16 17 18 19 20 16 C 0.000000 17 H 1.099352 0.000000 18 H 1.095102 1.840937 0.000000 19 H 3.113051 3.922427 3.628396 0.000000 20 H 3.134081 3.896698 3.687623 2.469854 0.000000 21 H 5.389130 5.463400 6.398502 4.528080 3.763373 22 H 5.019259 5.439953 5.861214 3.603515 2.535164 23 H 3.846380 3.932435 4.719843 4.302127 2.541513 21 22 23 21 H 0.000000 22 H 1.762990 0.000000 23 H 2.552519 2.561295 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616786 -0.735718 1.444427 2 6 0 0.591602 0.604159 1.494865 3 6 0 0.718647 1.297102 0.156779 4 6 0 -0.428660 0.778765 -0.787187 5 6 0 -0.428172 -0.772454 -0.802099 6 1 0 0.496789 1.208152 2.383887 7 1 0 0.524211 -1.406689 2.284001 8 8 0 -1.714265 1.166293 -0.270355 9 8 0 -1.708372 -1.149693 -0.253634 10 6 0 0.754184 -1.309957 0.049430 11 1 0 0.775033 -2.415929 0.045389 12 6 0 2.047453 -0.725247 -0.580609 13 1 0 2.924746 -1.129655 -0.042367 14 1 0 2.146852 -1.061673 -1.626247 15 6 0 2.036492 0.820920 -0.499779 16 6 0 -2.360572 0.004487 0.292278 17 1 0 -2.292190 0.052438 1.388453 18 1 0 -3.386373 -0.023729 -0.090064 19 1 0 -0.430483 -1.220860 -1.820627 20 1 0 -0.366009 1.247833 -1.780949 21 1 0 2.894885 1.181173 0.096577 22 1 0 2.153491 1.270303 -1.500459 23 1 0 0.653586 2.393485 0.245674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0296760 1.1650590 1.0553513 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 387.7191473915 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006188 -0.001966 0.001709 Ang= 0.77 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) = -0.112898575426 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 -0.000436467 -0.000405298 0.000243818 2 6 0.001630560 -0.000387852 -0.000400152 3 6 -0.009453281 0.000378093 0.004544581 4 6 0.010770828 -0.002207514 -0.004108665 5 6 -0.003916058 0.003002285 -0.002610894 6 1 -0.000372124 -0.000261756 0.000061218 7 1 0.000076512 0.000434767 -0.000698601 8 8 -0.003071690 -0.001236805 0.000483427 9 8 0.000251938 -0.002858455 -0.002522838 10 6 0.001432171 -0.001313275 0.002165748 11 1 -0.000470690 -0.000662191 0.000731769 12 6 0.001191037 0.000676269 -0.001148820 13 1 0.000011247 0.000437148 0.000465738 14 1 0.000177181 0.000148536 -0.000032013 15 6 0.000167606 -0.000203358 -0.002001844 16 6 0.001703143 0.001520428 0.004353177 17 1 -0.000970856 0.000101808 -0.005111408 18 1 -0.000898804 0.001150814 0.003509801 19 1 0.001939570 -0.001159983 0.001219832 20 1 -0.000996855 0.001885457 0.001205324 21 1 -0.000475471 -0.000173038 -0.000025849 22 1 -0.000310553 -0.000194646 -0.000249257 23 1 0.002021056 0.001328565 -0.000074093 ------------------------------------------------------------------- Cartesian Forces: Max 0.010770828 RMS 0.002441078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005616802 RMS 0.000963074 Search for a local minimum. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 29 DE= -2.60D-03 DEPred=-2.08D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 5.0454D+00 7.9405D-01 Trust test= 1.25D+00 RLast= 2.65D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00525 0.00664 0.00756 0.01025 Eigenvalues --- 0.01590 0.01915 0.03009 0.03396 0.03873 Eigenvalues --- 0.04050 0.04377 0.04662 0.04735 0.04937 Eigenvalues --- 0.05105 0.05207 0.05628 0.06223 0.07032 Eigenvalues --- 0.07210 0.07670 0.07761 0.07866 0.08045 Eigenvalues --- 0.08421 0.08866 0.09220 0.09483 0.10201 Eigenvalues --- 0.11179 0.11287 0.12452 0.15760 0.15876 Eigenvalues --- 0.16656 0.18383 0.20026 0.21056 0.23929 Eigenvalues --- 0.25695 0.26270 0.27313 0.28172 0.28801 Eigenvalues --- 0.29381 0.31440 0.31493 0.33551 0.35691 Eigenvalues --- 0.36813 0.36928 0.37176 0.37228 0.37233 Eigenvalues --- 0.37264 0.37384 0.37603 0.38044 0.38943 Eigenvalues --- 0.43510 0.50112 0.70493 RFO step: Lambda=-8.98690688D-04 EMin= 3.68795533D-03 Quartic linear search produced a step of 0.35314. Iteration 1 RMS(Cart)= 0.02197321 RMS(Int)= 0.00065174 Iteration 2 RMS(Cart)= 0.00062843 RMS(Int)= 0.00023155 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00023155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53424 -0.00014 0.00353 0.00014 0.00371 2.53795 R2 2.03850 -0.00034 -0.00045 -0.00069 -0.00114 2.03736 R3 2.86257 -0.00071 -0.00057 -0.00029 -0.00085 2.86173 R4 2.85767 0.00095 0.00097 0.00163 0.00262 2.86028 R5 2.03894 -0.00017 0.00035 -0.00032 0.00003 2.03897 R6 2.97358 -0.00562 -0.00277 -0.01674 -0.01955 2.95403 R7 2.92422 0.00158 -0.00219 0.00679 0.00465 2.92886 R8 2.08230 0.00202 0.00121 0.00427 0.00547 2.08777 R9 2.93151 0.00165 0.00235 0.00776 0.00982 2.94134 R10 2.71889 0.00111 -0.00018 0.00097 0.00077 2.71966 R11 2.08000 0.00208 0.00282 0.00354 0.00636 2.08636 R12 2.72673 0.00047 -0.00300 0.00052 -0.00255 2.72418 R13 2.93485 -0.00042 -0.00163 -0.00172 -0.00339 2.93146 R14 2.10301 -0.00250 -0.00101 -0.00623 -0.00724 2.09577 R15 2.72806 -0.00085 0.00917 -0.01126 -0.00192 2.72614 R16 2.70931 0.00147 0.00118 0.01181 0.01313 2.72244 R17 2.09037 0.00032 0.00038 0.00046 0.00084 2.09121 R18 2.93448 0.00130 0.00183 0.00258 0.00441 2.93890 R19 2.08974 -0.00058 0.00011 -0.00160 -0.00149 2.08825 R20 2.08421 -0.00002 0.00080 -0.00040 0.00040 2.08461 R21 2.92590 -0.00143 0.00288 -0.00700 -0.00405 2.92185 R22 2.08920 -0.00038 -0.00056 -0.00084 -0.00141 2.08780 R23 2.08470 -0.00015 0.00014 -0.00034 -0.00020 2.08450 R24 2.07747 -0.00101 -0.00591 -0.00248 -0.00838 2.06909 R25 2.06944 0.00341 -0.00787 0.00759 -0.00028 2.06917 A1 2.20256 0.00039 0.00025 0.00171 0.00183 2.20439 A2 1.99884 -0.00014 -0.00069 0.00067 -0.00011 1.99872 A3 2.08143 -0.00025 0.00067 -0.00191 -0.00137 2.08007 A4 2.00752 -0.00018 0.00017 -0.00352 -0.00354 2.00398 A5 2.20426 -0.00025 -0.00084 0.00075 -0.00030 2.20396 A6 2.07140 0.00044 0.00072 0.00300 0.00351 2.07490 A7 1.89507 0.00066 0.00015 0.00486 0.00497 1.90004 A8 1.88176 -0.00064 -0.00100 -0.00631 -0.00731 1.87445 A9 1.96015 -0.00010 0.00281 -0.00218 0.00056 1.96071 A10 1.83905 0.00048 0.00115 0.00677 0.00787 1.84692 A11 1.91039 -0.00007 -0.00251 0.00524 0.00282 1.91321 A12 1.97218 -0.00026 -0.00067 -0.00748 -0.00815 1.96403 A13 1.91233 0.00069 0.00047 0.00197 0.00229 1.91462 A14 1.92547 0.00010 -0.00119 0.00875 0.00775 1.93321 A15 1.93878 0.00013 0.00049 0.00721 0.00780 1.94658 A16 1.84738 -0.00091 -0.00009 -0.00251 -0.00272 1.84466 A17 2.00143 -0.00033 0.00017 -0.00542 -0.00529 1.99614 A18 1.83423 0.00025 0.00000 -0.01031 -0.01036 1.82386 A19 1.83123 0.00052 -0.00054 0.00156 0.00087 1.83210 A20 1.91883 -0.00084 0.00029 -0.00413 -0.00402 1.91481 A21 1.99512 0.00024 -0.00032 0.00201 0.00165 1.99678 A22 1.95688 -0.00051 0.00201 -0.01020 -0.00796 1.94891 A23 1.81388 -0.00029 0.00507 -0.00091 0.00414 1.81802 A24 1.94329 0.00086 -0.00577 0.01068 0.00501 1.94830 A25 1.89998 0.00074 0.00286 -0.00223 0.00063 1.90060 A26 1.91545 -0.00049 0.00524 -0.01099 -0.00578 1.90967 A27 1.88039 0.00040 0.00363 0.00491 0.00853 1.88893 A28 1.96502 -0.00033 -0.00092 -0.00326 -0.00420 1.96081 A29 1.88225 0.00005 0.00033 -0.00051 -0.00014 1.88210 A30 1.93732 -0.00006 -0.00071 -0.00425 -0.00486 1.93247 A31 1.85591 -0.00026 -0.00418 -0.00083 -0.00513 1.85078 A32 1.93830 0.00021 0.00174 0.00419 0.00596 1.94426 A33 1.90236 0.00002 0.00039 0.00302 0.00345 1.90581 A34 1.92288 0.00036 0.00052 0.00105 0.00159 1.92447 A35 1.92723 -0.00014 -0.00064 -0.00119 -0.00193 1.92531 A36 1.85292 -0.00002 -0.00060 0.00011 -0.00051 1.85242 A37 1.92346 0.00011 0.00135 -0.00043 0.00097 1.92443 A38 1.93343 -0.00032 -0.00098 -0.00241 -0.00339 1.93005 A39 1.91291 -0.00001 0.00044 0.00017 0.00056 1.91347 A40 1.90932 0.00027 -0.00155 -0.00010 -0.00164 1.90768 A41 1.92819 0.00006 -0.00121 0.00290 0.00171 1.92991 A42 1.92630 -0.00028 0.00111 -0.00343 -0.00227 1.92403 A43 1.93765 -0.00014 0.00118 -0.00193 -0.00077 1.93689 A44 1.84857 0.00010 -0.00002 0.00243 0.00239 1.85096 A45 1.87111 0.00036 -0.00567 0.00315 -0.00304 1.86807 A46 1.90250 0.00068 -0.02123 0.01627 -0.00655 1.89595 A47 1.87971 -0.00060 0.00355 -0.00780 -0.00422 1.87550 A48 1.96762 -0.00442 -0.01867 -0.02339 -0.04336 1.92425 A49 1.84672 0.00210 0.00945 0.01228 0.02181 1.86852 A50 1.99053 0.00194 0.03439 -0.00021 0.03454 2.02507 D1 -3.12287 0.00025 -0.00823 0.00783 -0.00039 -3.12326 D2 0.02500 -0.00006 0.00054 -0.03580 -0.03525 -0.01025 D3 -0.01040 0.00040 -0.00131 0.02690 0.02560 0.01520 D4 3.13747 0.00008 0.00746 -0.01673 -0.00926 3.12821 D5 -1.00309 0.00034 0.00342 -0.01341 -0.00987 -1.01296 D6 3.13815 0.00035 0.00236 -0.00938 -0.00697 3.13118 D7 0.99368 0.00026 0.00053 -0.01218 -0.01165 0.98203 D8 2.11156 0.00049 0.00981 0.00429 0.01418 2.12574 D9 -0.03038 0.00050 0.00876 0.00833 0.01708 -0.01330 D10 -2.17485 0.00041 0.00693 0.00552 0.01239 -2.16246 D11 0.98795 -0.00003 0.00042 -0.01409 -0.01378 0.97417 D12 -0.99626 -0.00060 -0.00049 -0.02120 -0.02169 -1.01795 D13 3.10298 0.00027 -0.00084 -0.00557 -0.00644 3.09654 D14 -2.15941 0.00026 -0.00762 0.02599 0.01830 -2.14111 D15 2.13956 -0.00031 -0.00853 0.01887 0.01039 2.14996 D16 -0.04438 0.00055 -0.00888 0.03450 0.02564 -0.01874 D17 -0.89827 -0.00008 -0.00300 -0.01805 -0.02106 -0.91933 D18 1.12888 -0.00072 -0.00352 -0.01488 -0.01849 1.11039 D19 -3.12748 -0.00027 -0.00395 -0.01787 -0.02176 3.13394 D20 1.11389 -0.00026 -0.00351 -0.01967 -0.02320 1.09069 D21 3.14104 -0.00090 -0.00402 -0.01650 -0.02063 3.12040 D22 -1.11533 -0.00046 -0.00446 -0.01949 -0.02390 -1.13923 D23 -3.04363 -0.00033 -0.00499 -0.02177 -0.02675 -3.07037 D24 -1.01648 -0.00097 -0.00550 -0.01860 -0.02418 -1.04066 D25 1.01034 -0.00053 -0.00594 -0.02158 -0.02745 0.98290 D26 0.96125 0.00040 0.00306 -0.00037 0.00268 0.96393 D27 -1.15299 0.00058 0.00239 0.00381 0.00615 -1.14684 D28 3.10179 0.00026 0.00404 -0.00076 0.00323 3.10502 D29 -1.06006 -0.00031 0.00279 -0.00636 -0.00347 -1.06353 D30 3.10888 -0.00013 0.00212 -0.00218 0.00001 3.10889 D31 1.08048 -0.00045 0.00377 -0.00674 -0.00292 1.07756 D32 3.13800 -0.00038 0.00548 -0.01295 -0.00740 3.13060 D33 1.02376 -0.00020 0.00482 -0.00877 -0.00392 1.01983 D34 -1.00465 -0.00052 0.00647 -0.01334 -0.00685 -1.01149 D35 2.04871 -0.00026 0.00794 0.01467 0.02275 2.07146 D36 -0.05871 0.00049 0.00572 0.02804 0.03377 -0.02494 D37 -2.25900 -0.00017 0.01353 0.01550 0.02906 -2.22994 D38 -0.02734 -0.00023 0.00914 0.00471 0.01392 -0.01342 D39 -2.13476 0.00052 0.00692 0.01808 0.02495 -2.10982 D40 1.94814 -0.00014 0.01474 0.00554 0.02023 1.96837 D41 -2.04073 0.00023 0.00911 0.02180 0.03103 -2.00970 D42 2.13504 0.00097 0.00689 0.03518 0.04205 2.17709 D43 -0.06525 0.00032 0.01470 0.02264 0.03733 -0.02791 D44 -1.85105 -0.00044 -0.00946 0.00914 0.00006 -1.85099 D45 0.21629 -0.00009 -0.00957 0.01462 0.00529 0.22157 D46 2.34097 -0.00079 -0.00942 0.00199 -0.00718 2.33379 D47 -0.17353 0.00073 -0.00615 -0.02046 -0.02686 -0.20039 D48 1.90857 -0.00023 -0.00507 -0.02991 -0.03536 1.87320 D49 -2.27378 0.00036 -0.00784 -0.02301 -0.03101 -2.30480 D50 0.98922 -0.00035 -0.00517 -0.01880 -0.02398 0.96524 D51 -3.13511 -0.00052 -0.00433 -0.02228 -0.02661 3.12146 D52 -1.02499 -0.00047 -0.00525 -0.02014 -0.02532 -1.05031 D53 -1.04069 -0.00015 -0.00590 -0.01194 -0.01778 -1.05847 D54 1.11816 -0.00033 -0.00506 -0.01542 -0.02041 1.09775 D55 -3.05490 -0.00027 -0.00598 -0.01328 -0.01912 -3.07402 D56 -3.06462 -0.00002 -0.00984 -0.01122 -0.02111 -3.08573 D57 -0.90576 -0.00020 -0.00900 -0.01470 -0.02374 -0.92950 D58 1.20435 -0.00014 -0.00992 -0.01255 -0.02245 1.18190 D59 -0.32816 0.00040 0.00739 -0.02912 -0.02208 -0.35024 D60 1.80665 -0.00433 -0.03420 -0.04598 -0.07937 1.72728 D61 -2.30851 -0.00191 -0.00250 -0.04109 -0.04373 -2.35225 D62 0.31188 -0.00077 -0.00080 0.03133 0.03092 0.34279 D63 -1.78183 0.00080 0.04364 0.02310 0.06550 -1.71634 D64 2.31443 -0.00030 0.00520 0.02965 0.03504 2.34948 D65 1.18655 -0.00044 0.00341 -0.00903 -0.00561 1.18094 D66 -3.07006 -0.00024 0.00321 -0.00656 -0.00332 -3.07338 D67 -0.92874 -0.00050 0.00189 -0.00970 -0.00782 -0.93656 D68 -3.08368 -0.00008 0.00570 -0.00402 0.00162 -3.08206 D69 -1.05710 0.00012 0.00549 -0.00155 0.00391 -1.05319 D70 1.08422 -0.00014 0.00417 -0.00469 -0.00059 1.08362 D71 -0.97419 -0.00019 0.00323 -0.00730 -0.00409 -0.97828 D72 1.05239 0.00001 0.00302 -0.00483 -0.00181 1.05058 D73 -3.08948 -0.00026 0.00170 -0.00797 -0.00631 -3.09579 D74 -0.02298 -0.00023 -0.00399 0.01196 0.00798 -0.01500 D75 2.08098 -0.00008 -0.00493 0.00978 0.00488 2.08585 D76 -2.15789 -0.00021 -0.00355 0.00947 0.00595 -2.15194 D77 -2.12569 -0.00024 -0.00494 0.00924 0.00430 -2.12139 D78 -0.02173 -0.00009 -0.00588 0.00706 0.00119 -0.02054 D79 2.02259 -0.00022 -0.00450 0.00675 0.00226 2.02485 D80 2.11215 -0.00009 -0.00444 0.01084 0.00638 2.11854 D81 -2.06707 0.00006 -0.00537 0.00866 0.00328 -2.06380 D82 -0.02276 -0.00007 -0.00400 0.00835 0.00435 -0.01841 Item Value Threshold Converged? Maximum Force 0.005617 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.193909 0.001800 NO RMS Displacement 0.022012 0.001200 NO Predicted change in Energy=-6.715920D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022390 -0.733114 -0.244197 2 6 0 -2.035390 -0.076847 0.387356 3 6 0 -2.215806 1.424170 0.460656 4 6 0 -3.591642 1.735566 1.134246 5 6 0 -4.723038 0.958619 0.400113 6 1 0 -1.168627 -0.520891 0.851834 7 1 0 -3.089904 -1.799476 -0.387966 8 8 0 -3.613098 1.262439 2.493264 9 8 0 -5.287498 0.088487 1.401312 10 6 0 -4.123177 0.155812 -0.783981 11 1 0 -4.911108 -0.419978 -1.305744 12 6 0 -3.468717 1.205189 -1.726918 13 1 0 -3.076260 0.692851 -2.623933 14 1 0 -4.227561 1.919249 -2.089090 15 6 0 -2.328809 1.948896 -0.993319 16 6 0 -4.435787 0.079469 2.563202 17 1 0 -3.784698 -0.800714 2.549023 18 1 0 -5.085496 0.182458 3.438532 19 1 0 -5.576120 1.588911 0.076165 20 1 0 -3.765321 2.822711 1.217247 21 1 0 -1.368763 1.787157 -1.515590 22 1 0 -2.499871 3.038598 -0.999998 23 1 0 -1.405465 1.917379 1.026936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343024 0.000000 3 C 2.408582 1.513596 0.000000 4 C 2.884187 2.502919 1.563207 0.000000 5 C 2.483807 2.880243 2.550807 1.556488 0.000000 6 H 2.163969 1.078979 2.243405 3.323005 3.876447 7 H 1.078126 2.163464 3.446171 3.881417 3.300801 8 O 3.438729 2.952575 2.471857 1.439180 2.388630 9 O 2.917780 3.410519 3.479104 2.379101 1.441576 10 C 1.514361 2.405206 2.606898 2.541210 1.551261 11 H 2.189108 3.354710 3.712910 3.512964 2.201329 12 C 2.480865 2.858006 2.530458 2.912503 2.481608 13 H 2.774784 3.277760 3.284798 3.934055 3.453602 14 H 3.448347 3.863003 3.285341 3.290597 2.713750 15 C 2.869742 2.469006 1.549887 2.483302 2.941877 16 C 3.246455 3.243555 3.340245 2.344602 2.352525 17 H 2.896163 2.873476 3.431152 2.910598 2.931475 18 H 4.319394 4.322043 4.317952 3.154914 3.156864 19 H 3.466406 3.925348 3.386249 2.253707 1.109036 20 H 3.915566 3.476897 2.220213 1.104055 2.249394 21 H 3.271496 2.745925 2.180548 3.459116 3.950640 22 H 3.882019 3.441873 2.195582 2.728526 3.350985 23 H 3.354898 2.186963 1.104800 2.196348 3.509761 6 7 8 9 10 6 H 0.000000 7 H 2.619769 0.000000 8 O 3.442383 4.236808 0.000000 9 O 4.199805 3.405193 2.318218 0.000000 10 C 3.444298 2.246694 3.496447 2.477030 0.000000 11 H 4.321053 2.462137 4.352910 2.779993 1.106620 12 C 3.862607 3.311239 4.223040 3.786926 1.555198 13 H 4.146468 3.348348 5.176711 4.632217 2.184004 14 H 4.894936 4.244644 4.669790 4.081429 2.196341 15 C 3.294004 3.872469 3.778477 4.236652 2.545335 16 C 3.736783 3.748497 1.442611 1.440653 3.362616 17 H 3.130907 3.179020 2.071027 2.089575 3.484024 18 H 4.746322 4.748951 2.056173 2.049366 4.330864 19 H 4.947618 4.228222 3.130880 2.022521 2.214648 20 H 4.249238 4.939384 2.021346 3.134786 3.353405 21 H 3.312376 4.134948 4.624206 5.172067 3.283799 22 H 4.227465 4.912198 4.073929 4.715963 3.315455 23 H 2.455996 4.319062 2.729966 4.307573 3.710593 11 12 13 14 15 11 H 0.000000 12 C 2.213379 0.000000 13 H 2.518468 1.105056 0.000000 14 H 2.559853 1.103129 1.765107 0.000000 15 C 3.518159 1.546176 2.189803 2.192454 0.000000 16 C 3.929902 4.539560 5.397308 5.007192 4.536845 17 H 4.033979 4.733620 5.430663 5.395036 4.714674 18 H 4.785551 5.508342 6.407107 5.857226 5.510076 19 H 2.527360 2.799910 3.787183 2.572171 3.437792 20 H 4.265366 3.372308 4.445872 3.458581 2.777359 21 H 4.178958 2.189328 2.311163 2.918747 1.104814 22 H 4.227209 2.197377 2.910657 2.328944 1.103067 23 H 4.816033 3.513963 4.197603 4.204028 2.221483 16 17 18 19 20 16 C 0.000000 17 H 1.094915 0.000000 18 H 1.094957 1.857398 0.000000 19 H 3.124761 3.877438 3.677545 0.000000 20 H 3.128338 3.860468 3.694307 2.470491 0.000000 21 H 5.381392 5.390259 6.397850 4.502759 3.779453 22 H 5.020022 5.383925 5.877376 3.566936 2.562059 23 H 3.862756 3.919889 4.729523 4.290247 2.534712 21 22 23 21 H 0.000000 22 H 1.763901 0.000000 23 H 2.546122 2.561897 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598776 -0.702393 1.459406 2 6 0 0.603886 0.640422 1.482553 3 6 0 0.724601 1.298812 0.125010 4 6 0 -0.427045 0.776758 -0.794111 5 6 0 -0.428346 -0.779716 -0.800758 6 1 0 0.506675 1.264239 2.357537 7 1 0 0.505672 -1.355141 2.312405 8 8 0 -1.711289 1.164838 -0.273196 9 8 0 -1.712683 -1.153357 -0.263158 10 6 0 0.735880 -1.307638 0.078041 11 1 0 0.738026 -2.414001 0.101760 12 6 0 2.041236 -0.751216 -0.558418 13 1 0 2.912400 -1.147860 -0.006243 14 1 0 2.144976 -1.112862 -1.595406 15 6 0 2.040933 0.794463 -0.519236 16 6 0 -2.350719 0.007382 0.303477 17 1 0 -2.202382 0.029851 1.388065 18 1 0 -3.390648 0.001714 -0.039227 19 1 0 -0.415165 -1.233680 -1.812540 20 1 0 -0.385098 1.236579 -1.796978 21 1 0 2.900159 1.162011 0.070047 22 1 0 2.163089 1.215138 -1.531593 23 1 0 0.678868 2.400910 0.187228 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271887 1.1679612 1.0581116 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 387.8846235283 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008597 -0.000302 0.002280 Ang= 1.02 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) = -0.113690183439 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 0.002522404 0.001490530 -0.000497066 2 6 -0.002099390 -0.001558671 0.001453857 3 6 -0.004174984 0.000053648 0.002097562 4 6 0.005043456 -0.000255370 -0.003449081 5 6 -0.000901944 0.002240710 -0.000303726 6 1 -0.000051468 0.000080806 -0.000762908 7 1 0.000022112 0.000176557 -0.000218475 8 8 -0.003232950 -0.000699157 0.000795098 9 8 -0.000154824 -0.000605517 0.001889874 10 6 0.001181470 -0.000518736 0.000141812 11 1 -0.000212278 -0.000286313 0.000182793 12 6 -0.000185350 -0.000187371 -0.000944270 13 1 -0.000033376 0.000040870 0.000354331 14 1 -0.000132034 -0.000229020 -0.000072528 15 6 0.000404055 0.000003074 -0.000855185 16 6 0.001225120 0.001695331 -0.001254587 17 1 0.000209054 -0.002337598 -0.001025052 18 1 -0.000910619 0.000110610 0.001622669 19 1 0.000814705 -0.000330921 0.000905418 20 1 -0.000470702 0.000773433 0.000386192 21 1 0.000044325 0.000038167 -0.000058930 22 1 -0.000163717 -0.000193154 0.000006136 23 1 0.001256935 0.000498092 -0.000393935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005043456 RMS 0.001338658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002455815 RMS 0.000547819 Search for a local minimum. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -7.92D-04 DEPred=-6.72D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D+00 6.4481D-01 Trust test= 1.18D+00 RLast= 2.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00369 0.00490 0.00663 0.00775 0.01007 Eigenvalues --- 0.01615 0.01921 0.02948 0.03389 0.03647 Eigenvalues --- 0.03990 0.04360 0.04603 0.04781 0.04925 Eigenvalues --- 0.05113 0.05198 0.05743 0.06517 0.06987 Eigenvalues --- 0.07166 0.07671 0.07708 0.07871 0.08071 Eigenvalues --- 0.08372 0.08898 0.09137 0.09353 0.10272 Eigenvalues --- 0.10663 0.11482 0.12455 0.15783 0.15872 Eigenvalues --- 0.16746 0.18361 0.19850 0.21399 0.23702 Eigenvalues --- 0.25769 0.26289 0.27788 0.27993 0.29101 Eigenvalues --- 0.29480 0.31466 0.31492 0.33645 0.34898 Eigenvalues --- 0.36459 0.36834 0.37181 0.37228 0.37234 Eigenvalues --- 0.37242 0.37369 0.37672 0.38100 0.38861 Eigenvalues --- 0.43475 0.50088 0.71394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 RFO step: Lambda=-1.20441680D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28529 -0.28529 Iteration 1 RMS(Cart)= 0.01816457 RMS(Int)= 0.00036534 Iteration 2 RMS(Cart)= 0.00039666 RMS(Int)= 0.00010820 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00010820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53795 -0.00212 0.00106 -0.00354 -0.00241 2.53554 R2 2.03736 -0.00015 -0.00033 0.00010 -0.00023 2.03714 R3 2.86173 -0.00024 -0.00024 -0.00058 -0.00089 2.86084 R4 2.86028 0.00028 0.00075 -0.00066 0.00021 2.86049 R5 2.03897 -0.00040 0.00001 -0.00073 -0.00072 2.03826 R6 2.95403 -0.00246 -0.00558 -0.00884 -0.01441 2.93962 R7 2.92886 0.00087 0.00133 0.00300 0.00436 2.93322 R8 2.08777 0.00094 0.00156 0.00136 0.00292 2.09069 R9 2.94134 -0.00045 0.00280 0.00157 0.00431 2.94564 R10 2.71966 0.00151 0.00022 0.00613 0.00639 2.72605 R11 2.08636 0.00086 0.00182 0.00174 0.00355 2.08991 R12 2.72418 0.00137 -0.00073 0.00436 0.00359 2.72777 R13 2.93146 0.00104 -0.00097 0.00458 0.00356 2.93502 R14 2.09577 -0.00108 -0.00207 -0.00249 -0.00455 2.09122 R15 2.72614 -0.00036 -0.00055 0.00130 0.00077 2.72691 R16 2.72244 -0.00125 0.00374 -0.00460 -0.00087 2.72157 R17 2.09121 0.00021 0.00024 0.00064 0.00088 2.09208 R18 2.93890 -0.00013 0.00126 -0.00295 -0.00173 2.93717 R19 2.08825 -0.00032 -0.00042 -0.00093 -0.00135 2.08690 R20 2.08461 -0.00003 0.00012 0.00002 0.00013 2.08475 R21 2.92185 -0.00006 -0.00115 0.00286 0.00170 2.92355 R22 2.08780 0.00006 -0.00040 -0.00020 -0.00060 2.08720 R23 2.08450 -0.00017 -0.00006 -0.00096 -0.00102 2.08348 R24 2.06909 0.00202 -0.00239 0.00430 0.00191 2.07100 R25 2.06917 0.00185 -0.00008 0.00279 0.00272 2.07188 A1 2.20439 -0.00004 0.00052 -0.00112 -0.00060 2.20379 A2 1.99872 0.00029 -0.00003 0.00212 0.00202 2.00074 A3 2.08007 -0.00025 -0.00039 -0.00101 -0.00141 2.07865 A4 2.00398 0.00007 -0.00101 -0.00044 -0.00177 2.00221 A5 2.20396 -0.00019 -0.00008 -0.00035 -0.00097 2.20299 A6 2.07490 0.00013 0.00100 0.00234 0.00279 2.07770 A7 1.90004 0.00011 0.00142 -0.00282 -0.00140 1.89863 A8 1.87445 -0.00031 -0.00209 -0.00002 -0.00208 1.87236 A9 1.96071 -0.00003 0.00016 0.00175 0.00182 1.96253 A10 1.84692 0.00035 0.00224 0.00117 0.00339 1.85030 A11 1.91321 0.00013 0.00081 0.00816 0.00902 1.92223 A12 1.96403 -0.00024 -0.00233 -0.00837 -0.01072 1.95331 A13 1.91462 0.00060 0.00065 0.00135 0.00191 1.91652 A14 1.93321 0.00040 0.00221 0.00499 0.00730 1.94051 A15 1.94658 0.00007 0.00222 0.00481 0.00708 1.95366 A16 1.84466 -0.00118 -0.00078 -0.00744 -0.00830 1.83636 A17 1.99614 -0.00023 -0.00151 0.00007 -0.00147 1.99467 A18 1.82386 0.00029 -0.00296 -0.00445 -0.00746 1.81640 A19 1.83210 0.00030 0.00025 -0.00058 -0.00048 1.83162 A20 1.91481 -0.00069 -0.00115 -0.00146 -0.00274 1.91207 A21 1.99678 0.00000 0.00047 -0.00136 -0.00083 1.99594 A22 1.94891 0.00011 -0.00227 -0.00049 -0.00258 1.94633 A23 1.81802 -0.00034 0.00118 0.00226 0.00343 1.82146 A24 1.94830 0.00063 0.00143 0.00166 0.00313 1.95143 A25 1.90060 0.00090 0.00018 0.00178 0.00157 1.90218 A26 1.90967 0.00025 -0.00165 -0.00046 -0.00255 1.90711 A27 1.88893 -0.00007 0.00243 0.01082 0.01318 1.90210 A28 1.96081 0.00007 -0.00120 -0.00218 -0.00335 1.95746 A29 1.88210 -0.00007 -0.00004 -0.00781 -0.00785 1.87425 A30 1.93247 0.00011 -0.00139 -0.00107 -0.00240 1.93006 A31 1.85078 0.00023 -0.00146 -0.00108 -0.00253 1.84824 A32 1.94426 -0.00025 0.00170 0.00151 0.00319 1.94745 A33 1.90581 -0.00004 0.00098 -0.00113 -0.00010 1.90571 A34 1.92447 0.00004 0.00045 -0.00001 0.00045 1.92492 A35 1.92531 -0.00029 -0.00055 -0.00591 -0.00655 1.91876 A36 1.85242 -0.00003 -0.00015 0.00126 0.00109 1.85351 A37 1.92443 0.00012 0.00028 0.00095 0.00121 1.92565 A38 1.93005 0.00021 -0.00097 0.00509 0.00417 1.93422 A39 1.91347 -0.00020 0.00016 0.00470 0.00484 1.91831 A40 1.90768 0.00018 -0.00047 -0.00174 -0.00224 1.90545 A41 1.92991 -0.00001 0.00049 -0.00386 -0.00334 1.92657 A42 1.92403 -0.00006 -0.00065 0.00136 0.00073 1.92477 A43 1.93689 0.00010 -0.00022 -0.00122 -0.00145 1.93544 A44 1.85096 0.00000 0.00068 0.00056 0.00123 1.85220 A45 1.86807 -0.00044 -0.00087 -0.00868 -0.00992 1.85815 A46 1.89595 0.00140 -0.00187 0.00462 0.00244 1.89839 A47 1.87550 -0.00005 -0.00120 0.00275 0.00169 1.87719 A48 1.92425 -0.00111 -0.01237 -0.00593 -0.01836 1.90589 A49 1.86852 0.00009 0.00622 -0.00002 0.00630 1.87483 A50 2.02507 0.00006 0.00985 0.00612 0.01601 2.04108 D1 -3.12326 -0.00003 -0.00011 -0.03269 -0.03273 3.12720 D2 -0.01025 0.00049 -0.01006 0.03234 0.02224 0.01199 D3 0.01520 -0.00031 0.00730 -0.03521 -0.02787 -0.01267 D4 3.12821 0.00020 -0.00264 0.02981 0.02710 -3.12788 D5 -1.01296 0.00054 -0.00282 0.03151 0.02881 -0.98416 D6 3.13118 0.00041 -0.00199 0.02674 0.02482 -3.12718 D7 0.98203 0.00073 -0.00332 0.03173 0.02842 1.01045 D8 2.12574 0.00027 0.00404 0.02919 0.03329 2.15903 D9 -0.01330 0.00014 0.00487 0.02441 0.02930 0.01600 D10 -2.16246 0.00047 0.00354 0.02940 0.03290 -2.12956 D11 0.97417 0.00036 -0.00393 0.02516 0.02116 0.99533 D12 -1.01795 0.00006 -0.00619 0.02520 0.01898 -0.99898 D13 3.09654 0.00059 -0.00184 0.03466 0.03280 3.12934 D14 -2.14111 -0.00011 0.00522 -0.03467 -0.02950 -2.17061 D15 2.14996 -0.00041 0.00296 -0.03463 -0.03169 2.11827 D16 -0.01874 0.00013 0.00732 -0.02517 -0.01787 -0.03660 D17 -0.91933 0.00017 -0.00601 -0.00661 -0.01263 -0.93195 D18 1.11039 -0.00068 -0.00528 -0.01194 -0.01732 1.09307 D19 3.13394 -0.00004 -0.00621 -0.01140 -0.01760 3.11634 D20 1.09069 0.00004 -0.00662 -0.00737 -0.01398 1.07671 D21 3.12040 -0.00081 -0.00589 -0.01270 -0.01867 3.10173 D22 -1.13923 -0.00016 -0.00682 -0.01216 -0.01895 -1.15818 D23 -3.07037 0.00004 -0.00763 -0.01219 -0.01981 -3.09018 D24 -1.04066 -0.00081 -0.00690 -0.01752 -0.02450 -1.06516 D25 0.98290 -0.00017 -0.00783 -0.01698 -0.02478 0.95812 D26 0.96393 0.00005 0.00076 0.00010 0.00085 0.96478 D27 -1.14684 0.00013 0.00176 -0.00341 -0.00166 -1.14850 D28 3.10502 0.00003 0.00092 -0.00084 0.00007 3.10509 D29 -1.06353 -0.00011 -0.00099 0.00277 0.00179 -1.06173 D30 3.10889 -0.00002 0.00000 -0.00074 -0.00072 3.10817 D31 1.07756 -0.00013 -0.00083 0.00184 0.00102 1.07858 D32 3.13060 -0.00036 -0.00211 -0.00322 -0.00530 3.12530 D33 1.01983 -0.00028 -0.00112 -0.00673 -0.00782 1.01201 D34 -1.01149 -0.00038 -0.00195 -0.00415 -0.00608 -1.01758 D35 2.07146 -0.00010 0.00649 0.00388 0.01044 2.08189 D36 -0.02494 -0.00005 0.00963 0.00555 0.01516 -0.00978 D37 -2.22994 -0.00033 0.00829 0.00558 0.01386 -2.21608 D38 -0.01342 -0.00021 0.00397 0.00150 0.00553 -0.00789 D39 -2.10982 -0.00016 0.00712 0.00317 0.01025 -2.09956 D40 1.96837 -0.00044 0.00577 0.00320 0.00896 1.97733 D41 -2.00970 0.00031 0.00885 0.01151 0.02041 -1.98930 D42 2.17709 0.00035 0.01200 0.01317 0.02513 2.20222 D43 -0.02791 0.00007 0.01065 0.01320 0.02383 -0.00408 D44 -1.85099 0.00021 0.00002 0.02211 0.02227 -1.82872 D45 0.22157 0.00044 0.00151 0.02200 0.02349 0.24507 D46 2.33379 -0.00024 -0.00205 0.01642 0.01447 2.34826 D47 -0.20039 -0.00010 -0.00766 -0.02477 -0.03249 -0.23288 D48 1.87320 -0.00069 -0.01009 -0.02712 -0.03739 1.83581 D49 -2.30480 -0.00008 -0.00885 -0.02401 -0.03291 -2.33771 D50 0.96524 -0.00027 -0.00684 -0.01330 -0.02020 0.94504 D51 3.12146 -0.00017 -0.00759 -0.00944 -0.01705 3.10441 D52 -1.05031 -0.00027 -0.00722 -0.00888 -0.01610 -1.06641 D53 -1.05847 -0.00029 -0.00507 -0.01139 -0.01642 -1.07489 D54 1.09775 -0.00018 -0.00582 -0.00753 -0.01327 1.08448 D55 -3.07402 -0.00029 -0.00546 -0.00697 -0.01232 -3.08634 D56 -3.08573 -0.00033 -0.00602 -0.01497 -0.02106 -3.10679 D57 -0.92950 -0.00023 -0.00677 -0.01111 -0.01791 -0.94741 D58 1.18190 -0.00033 -0.00641 -0.01055 -0.01696 1.16495 D59 -0.35024 -0.00056 -0.00630 -0.03749 -0.04377 -0.39401 D60 1.72728 -0.00137 -0.02264 -0.04685 -0.06955 1.65773 D61 -2.35225 -0.00043 -0.01248 -0.03456 -0.04701 -2.39926 D62 0.34279 0.00024 0.00882 0.03801 0.04673 0.38953 D63 -1.71634 -0.00057 0.01869 0.04073 0.05910 -1.65724 D64 2.34948 0.00002 0.01000 0.03699 0.04690 2.39638 D65 1.18094 -0.00014 -0.00160 -0.00791 -0.00946 1.17148 D66 -3.07338 -0.00018 -0.00095 -0.00705 -0.00793 -3.08131 D67 -0.93656 -0.00008 -0.00223 -0.00462 -0.00678 -0.94334 D68 -3.08206 -0.00014 0.00046 0.00032 0.00074 -3.08132 D69 -1.05319 -0.00018 0.00112 0.00118 0.00227 -1.05092 D70 1.08362 -0.00008 -0.00017 0.00361 0.00343 1.08705 D71 -0.97828 -0.00001 -0.00117 -0.00080 -0.00196 -0.98024 D72 1.05058 -0.00005 -0.00052 0.00006 -0.00043 1.05015 D73 -3.09579 0.00005 -0.00180 0.00250 0.00073 -3.09506 D74 -0.01500 -0.00015 0.00228 -0.00396 -0.00164 -0.01664 D75 2.08585 -0.00009 0.00139 -0.00227 -0.00085 2.08500 D76 -2.15194 -0.00007 0.00170 -0.00148 0.00024 -2.15170 D77 -2.12139 0.00000 0.00123 0.00067 0.00193 -2.11946 D78 -0.02054 0.00006 0.00034 0.00236 0.00272 -0.01782 D79 2.02485 0.00008 0.00065 0.00315 0.00381 2.02866 D80 2.11854 -0.00015 0.00182 -0.00455 -0.00271 2.11583 D81 -2.06380 -0.00009 0.00093 -0.00285 -0.00192 -2.06572 D82 -0.01841 -0.00007 0.00124 -0.00207 -0.00083 -0.01924 Item Value Threshold Converged? Maximum Force 0.002456 0.000450 NO RMS Force 0.000548 0.000300 NO Maximum Displacement 0.140704 0.001800 NO RMS Displacement 0.018198 0.001200 NO Predicted change in Energy=-2.726605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018348 -0.727893 -0.237416 2 6 0 -2.042280 -0.072538 0.409183 3 6 0 -2.220452 1.429447 0.469266 4 6 0 -3.588727 1.745162 1.138579 5 6 0 -4.727132 0.976687 0.401532 6 1 0 -1.163035 -0.513652 0.851587 7 1 0 -3.072298 -1.792102 -0.400652 8 8 0 -3.626859 1.265339 2.498469 9 8 0 -5.307125 0.117447 1.405992 10 6 0 -4.125282 0.155927 -0.771667 11 1 0 -4.914662 -0.427264 -1.283916 12 6 0 -3.471168 1.193918 -1.725870 13 1 0 -3.077867 0.671514 -2.615801 14 1 0 -4.229635 1.904304 -2.096181 15 6 0 -2.331022 1.939437 -0.992578 16 6 0 -4.437254 0.072615 2.552933 17 1 0 -3.782326 -0.802586 2.474566 18 1 0 -5.068574 0.142277 3.446613 19 1 0 -5.567258 1.615168 0.068138 20 1 0 -3.761382 2.833492 1.232496 21 1 0 -1.369357 1.771305 -1.509152 22 1 0 -2.500230 3.028802 -1.007499 23 1 0 -1.402273 1.930137 1.020530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341749 0.000000 3 C 2.406274 1.513708 0.000000 4 C 2.886987 2.495506 1.555581 0.000000 5 C 2.496755 2.882596 2.548141 1.558768 0.000000 6 H 2.161948 1.078599 2.244980 3.326949 3.889273 7 H 1.078006 2.161867 3.443948 3.892065 3.323878 8 O 3.439233 2.943794 2.474383 1.442561 2.385595 9 O 2.941749 3.418908 3.482290 2.381985 1.443476 10 C 1.513890 2.405306 2.605790 2.542164 1.553147 11 H 2.186674 3.353057 3.712114 3.513690 2.201586 12 C 2.472630 2.864277 2.537397 2.919376 2.480015 13 H 2.760180 3.282770 3.290480 3.938155 3.452173 14 H 3.442482 3.869014 3.292996 3.301479 2.710451 15 C 2.856105 2.469079 1.552194 2.482217 2.934582 16 C 3.231123 3.217552 3.331197 2.349001 2.351574 17 H 2.818526 2.797595 3.382698 2.883290 2.890664 18 H 4.304961 4.293085 4.316618 3.175878 3.175742 19 H 3.475664 3.923026 3.375871 2.253292 1.106627 20 H 3.923799 3.475365 2.219983 1.105935 2.251865 21 H 3.253071 2.744556 2.180681 3.454963 3.944208 22 H 3.869655 3.440206 2.194778 2.727308 3.340005 23 H 3.355481 2.189535 1.106345 2.197438 3.513817 6 7 8 9 10 6 H 0.000000 7 H 2.616835 0.000000 8 O 3.456509 4.249751 0.000000 9 O 4.228373 3.450332 2.309644 0.000000 10 C 3.443574 2.245272 3.488983 2.477989 0.000000 11 H 4.317702 2.457081 4.339329 2.772425 1.107083 12 C 3.858311 3.291143 4.227810 3.786566 1.554283 13 H 4.134487 3.313053 5.177815 4.631565 2.182599 14 H 4.892840 4.228199 4.677865 4.076647 2.195916 15 C 3.283716 3.850227 3.784311 4.234380 2.539503 16 C 3.736148 3.750192 1.443017 1.440194 3.340245 17 H 3.094871 3.122524 2.073899 2.076854 3.402116 18 H 4.734727 4.746408 2.058831 2.054667 4.322484 19 H 4.954074 4.249009 3.129543 2.025016 2.216743 20 H 4.254394 4.953597 2.019873 3.129907 3.364289 21 H 3.291912 4.102030 4.627455 5.171008 3.278483 22 H 4.218207 4.892509 4.083002 4.709520 3.309051 23 H 2.461277 4.320163 2.752279 4.322302 3.711411 11 12 13 14 15 11 H 0.000000 12 C 2.215227 0.000000 13 H 2.520921 1.104341 0.000000 14 H 2.562273 1.103200 1.765318 0.000000 15 C 3.515870 1.547076 2.190949 2.196339 0.000000 16 C 3.898617 4.527560 5.377957 5.001245 4.526797 17 H 3.943252 4.661170 5.346126 5.330953 4.652533 18 H 4.767176 5.514729 6.402801 5.876318 5.516375 19 H 2.534849 2.790969 3.780354 2.560685 3.421037 20 H 4.277255 3.394754 4.466624 3.487512 2.792171 21 H 4.177753 2.190422 2.313702 2.922923 1.104498 22 H 4.224959 2.196719 2.911547 2.332502 1.102529 23 H 4.817125 3.516398 4.196981 4.208150 2.217040 16 17 18 19 20 16 C 0.000000 17 H 1.095925 0.000000 18 H 1.096394 1.868710 0.000000 19 H 3.135377 3.849989 3.719165 0.000000 20 H 3.134134 3.842426 3.722056 2.470067 0.000000 21 H 5.366384 5.321404 6.395118 4.487159 3.790338 22 H 5.016750 5.333674 5.896399 3.544293 2.578028 23 H 3.874243 3.904696 4.745954 4.284082 2.535029 21 22 23 21 H 0.000000 22 H 1.764038 0.000000 23 H 2.534877 2.554501 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.608031 -0.677350 1.467148 2 6 0 0.595537 0.664335 1.471018 3 6 0 0.721456 1.302441 0.104168 4 6 0 -0.427759 0.775717 -0.802308 5 6 0 -0.428862 -0.783051 -0.801655 6 1 0 0.529068 1.298597 2.340886 7 1 0 0.543113 -1.318183 2.331565 8 8 0 -1.718279 1.155456 -0.281403 9 8 0 -1.718223 -1.154156 -0.269252 10 6 0 0.728453 -1.303320 0.094005 11 1 0 0.720041 -2.409525 0.137273 12 6 0 2.038092 -0.766254 -0.548024 13 1 0 2.904703 -1.157736 0.013490 14 1 0 2.142389 -1.145562 -1.578702 15 6 0 2.039311 0.780700 -0.528563 16 6 0 -2.337423 0.002036 0.325703 17 1 0 -2.124056 0.012114 1.400610 18 1 0 -3.392817 -0.001499 0.028700 19 1 0 -0.406145 -1.239922 -1.809313 20 1 0 -0.400288 1.230137 -1.810196 21 1 0 2.896696 1.155520 0.058223 22 1 0 2.163805 1.186613 -1.546063 23 1 0 0.694488 2.407516 0.149809 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0268583 1.1691670 1.0605852 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 387.9973550052 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005557 -0.001351 -0.000018 Ang= 0.66 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) = -0.113939268109 A.U. after 12 cycles NFock= 11 Conv=0.72D-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 0.000362122 0.000329070 0.000640491 2 6 0.001216250 -0.000502462 -0.001749322 3 6 -0.001988286 -0.000146159 0.001402599 4 6 0.000793363 0.000052921 -0.000421837 5 6 0.001127522 -0.000061872 0.000333924 6 1 -0.000469394 0.000073991 0.000593629 7 1 -0.000238518 -0.000079969 0.000174135 8 8 -0.002195759 -0.000284539 0.000930819 9 8 -0.001499427 0.000743970 0.000337005 10 6 -0.000052736 -0.000185074 -0.000265010 11 1 -0.000221855 0.000000193 0.000181115 12 6 0.000307071 0.000199707 -0.000205933 13 1 0.000134347 0.000119967 -0.000018676 14 1 0.000216671 -0.000083311 -0.000009280 15 6 -0.000031592 0.000188149 -0.000953597 16 6 0.001937967 0.002190852 -0.002916889 17 1 0.000369891 -0.002200143 0.001056043 18 1 -0.000019843 -0.000094510 0.000430485 19 1 0.000022763 -0.000299817 0.000772839 20 1 -0.000151489 0.000000560 0.000025474 21 1 0.000021680 0.000000514 -0.000214276 22 1 -0.000163931 0.000099012 -0.000081988 23 1 0.000523183 -0.000061051 -0.000041751 ------------------------------------------------------------------- Cartesian Forces: Max 0.002916889 RMS 0.000840685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902558 RMS 0.000331334 Search for a local minimum. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 DE= -2.49D-04 DEPred=-2.73D-04 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D+00 6.3463D-01 Trust test= 9.14D-01 RLast= 2.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00352 0.00435 0.00676 0.00816 0.01074 Eigenvalues --- 0.01913 0.01942 0.02802 0.03300 0.03496 Eigenvalues --- 0.03996 0.04347 0.04620 0.04800 0.04921 Eigenvalues --- 0.05117 0.05181 0.05881 0.06925 0.06971 Eigenvalues --- 0.07126 0.07628 0.07701 0.07928 0.08074 Eigenvalues --- 0.08316 0.08944 0.09075 0.09422 0.10195 Eigenvalues --- 0.10520 0.11573 0.12469 0.15753 0.15879 Eigenvalues --- 0.16753 0.18307 0.19798 0.21407 0.24501 Eigenvalues --- 0.25759 0.26293 0.27698 0.28077 0.29012 Eigenvalues --- 0.29422 0.31454 0.31490 0.32947 0.34142 Eigenvalues --- 0.36157 0.36798 0.37141 0.37228 0.37237 Eigenvalues --- 0.37257 0.37362 0.37625 0.37946 0.38864 Eigenvalues --- 0.43496 0.50178 0.70703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 RFO step: Lambda=-4.58165812D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85227 0.27869 -0.13096 Iteration 1 RMS(Cart)= 0.00870369 RMS(Int)= 0.00006272 Iteration 2 RMS(Cart)= 0.00007161 RMS(Int)= 0.00002889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53554 -0.00039 0.00084 -0.00177 -0.00093 2.53461 R2 2.03714 0.00006 -0.00012 0.00015 0.00004 2.03717 R3 2.86084 0.00017 0.00002 0.00057 0.00059 2.86143 R4 2.86049 0.00031 0.00031 0.00104 0.00135 2.86184 R5 2.03826 -0.00017 0.00011 -0.00057 -0.00046 2.03780 R6 2.93962 -0.00030 -0.00043 -0.00345 -0.00389 2.93574 R7 2.93322 0.00105 -0.00004 0.00305 0.00303 2.93625 R8 2.09069 0.00034 0.00029 0.00084 0.00112 2.09181 R9 2.94564 -0.00053 0.00065 0.00091 0.00152 2.94717 R10 2.72605 0.00026 -0.00084 0.00287 0.00204 2.72809 R11 2.08991 0.00003 0.00031 0.00027 0.00058 2.09049 R12 2.72777 -0.00020 -0.00086 0.00218 0.00129 2.72907 R13 2.93502 0.00026 -0.00097 0.00135 0.00037 2.93539 R14 2.09122 -0.00042 -0.00028 -0.00101 -0.00129 2.08993 R15 2.72691 -0.00111 -0.00036 -0.00458 -0.00492 2.72198 R16 2.72157 -0.00015 0.00185 -0.00142 0.00043 2.72200 R17 2.09208 0.00007 -0.00002 0.00028 0.00026 2.09234 R18 2.93717 0.00051 0.00083 0.00117 0.00200 2.93917 R19 2.08690 0.00001 0.00000 -0.00010 -0.00010 2.08680 R20 2.08475 -0.00020 0.00003 -0.00034 -0.00031 2.08444 R21 2.92355 -0.00045 -0.00078 -0.00007 -0.00083 2.92272 R22 2.08720 0.00012 -0.00010 0.00033 0.00024 2.08744 R23 2.08348 0.00012 0.00012 0.00006 0.00018 2.08366 R24 2.07100 0.00190 -0.00138 0.00445 0.00307 2.07407 R25 2.07188 0.00036 -0.00044 0.00383 0.00339 2.07528 A1 2.20379 0.00008 0.00033 0.00009 0.00040 2.20419 A2 2.00074 0.00006 -0.00031 0.00071 0.00040 2.00114 A3 2.07865 -0.00014 0.00003 -0.00081 -0.00080 2.07785 A4 2.00221 -0.00013 -0.00020 -0.00078 -0.00100 2.00121 A5 2.20299 0.00016 0.00010 0.00103 0.00111 2.20409 A6 2.07770 -0.00002 0.00005 0.00016 0.00018 2.07788 A7 1.89863 0.00013 0.00086 0.00161 0.00247 1.90110 A8 1.87236 -0.00015 -0.00065 -0.00096 -0.00162 1.87075 A9 1.96253 -0.00014 -0.00020 -0.00125 -0.00148 1.96104 A10 1.85030 0.00020 0.00053 0.00109 0.00159 1.85189 A11 1.92223 0.00003 -0.00096 0.00349 0.00255 1.92478 A12 1.95331 -0.00006 0.00052 -0.00383 -0.00331 1.95000 A13 1.91652 0.00003 0.00002 -0.00052 -0.00055 1.91597 A14 1.94051 0.00027 -0.00006 0.00563 0.00560 1.94611 A15 1.95366 0.00012 -0.00003 0.00149 0.00149 1.95515 A16 1.83636 -0.00029 0.00087 -0.00415 -0.00330 1.83306 A17 1.99467 -0.00013 -0.00047 -0.00022 -0.00070 1.99397 A18 1.81640 0.00000 -0.00025 -0.00232 -0.00259 1.81381 A19 1.83162 0.00023 0.00019 -0.00047 -0.00033 1.83129 A20 1.91207 0.00003 -0.00012 -0.00002 -0.00019 1.91188 A21 1.99594 -0.00020 0.00034 -0.00068 -0.00033 1.99562 A22 1.94633 0.00011 -0.00066 0.00045 -0.00014 1.94619 A23 1.82146 -0.00046 0.00004 -0.00302 -0.00300 1.81846 A24 1.95143 0.00028 0.00019 0.00337 0.00358 1.95501 A25 1.90218 -0.00003 -0.00015 -0.00021 -0.00045 1.90173 A26 1.90711 -0.00043 -0.00038 -0.00368 -0.00419 1.90292 A27 1.90210 -0.00016 -0.00083 0.00039 -0.00043 1.90168 A28 1.95746 0.00009 -0.00006 0.00015 0.00008 1.95754 A29 1.87425 0.00001 0.00114 -0.00183 -0.00069 1.87356 A30 1.93006 -0.00009 -0.00028 -0.00249 -0.00276 1.92731 A31 1.84824 0.00017 -0.00030 0.00179 0.00144 1.84969 A32 1.94745 -0.00002 0.00031 0.00210 0.00243 1.94989 A33 1.90571 0.00011 0.00047 0.00083 0.00131 1.90702 A34 1.92492 0.00006 0.00014 0.00007 0.00023 1.92515 A35 1.91876 0.00001 0.00072 -0.00101 -0.00034 1.91842 A36 1.85351 -0.00002 -0.00023 -0.00009 -0.00032 1.85319 A37 1.92565 0.00000 -0.00005 -0.00031 -0.00034 1.92531 A38 1.93422 -0.00016 -0.00106 0.00055 -0.00050 1.93372 A39 1.91831 -0.00017 -0.00064 0.00010 -0.00056 1.91775 A40 1.90545 0.00017 0.00012 0.00031 0.00044 1.90588 A41 1.92657 0.00011 0.00072 -0.00016 0.00057 1.92714 A42 1.92477 -0.00005 -0.00041 -0.00023 -0.00062 1.92415 A43 1.93544 -0.00004 0.00011 -0.00055 -0.00044 1.93500 A44 1.85220 -0.00001 0.00013 0.00055 0.00067 1.85287 A45 1.85815 0.00019 0.00107 -0.00317 -0.00221 1.85594 A46 1.89839 0.00113 -0.00122 0.01135 0.01001 1.90840 A47 1.87719 -0.00061 -0.00080 -0.00221 -0.00297 1.87422 A48 1.90589 0.00058 -0.00297 0.00534 0.00234 1.90823 A49 1.87483 -0.00037 0.00192 -0.00024 0.00171 1.87654 A50 2.04108 -0.00087 0.00216 -0.01085 -0.00866 2.03242 D1 3.12720 0.00039 0.00478 0.00752 0.01231 3.13950 D2 0.01199 -0.00018 -0.00790 -0.01124 -0.01915 -0.00716 D3 -0.01267 0.00035 0.00747 0.00813 0.01561 0.00294 D4 -3.12788 -0.00021 -0.00522 -0.01063 -0.01585 3.13946 D5 -0.98416 -0.00015 -0.00555 -0.00326 -0.00879 -0.99294 D6 -3.12718 0.00001 -0.00458 -0.00046 -0.00504 -3.13222 D7 1.01045 -0.00003 -0.00572 -0.00193 -0.00767 1.00278 D8 2.15903 -0.00019 -0.00306 -0.00270 -0.00574 2.15328 D9 0.01600 -0.00002 -0.00209 0.00010 -0.00199 0.01401 D10 -2.12956 -0.00006 -0.00324 -0.00137 -0.00462 -2.13418 D11 0.99533 -0.00017 -0.00493 -0.00391 -0.00887 0.98646 D12 -0.99898 -0.00039 -0.00564 -0.00549 -0.01112 -1.01009 D13 3.12934 -0.00013 -0.00569 0.00082 -0.00488 3.12446 D14 -2.17061 0.00036 0.00676 0.01341 0.02015 -2.15046 D15 2.11827 0.00013 0.00604 0.01184 0.01790 2.13617 D16 -0.03660 0.00040 0.00600 0.01815 0.02414 -0.01246 D17 -0.93195 -0.00003 -0.00089 -0.00495 -0.00585 -0.93780 D18 1.09307 -0.00021 0.00014 -0.00702 -0.00691 1.08615 D19 3.11634 0.00004 -0.00025 -0.00539 -0.00563 3.11071 D20 1.07671 -0.00003 -0.00097 -0.00474 -0.00573 1.07099 D21 3.10173 -0.00021 0.00006 -0.00681 -0.00679 3.09494 D22 -1.15818 0.00004 -0.00033 -0.00519 -0.00551 -1.16369 D23 -3.09018 0.00004 -0.00058 -0.00674 -0.00732 -3.09750 D24 -1.06516 -0.00014 0.00045 -0.00881 -0.00839 -1.07354 D25 0.95812 0.00010 0.00007 -0.00719 -0.00711 0.95101 D26 0.96478 0.00017 0.00022 -0.00497 -0.00475 0.96004 D27 -1.14850 0.00022 0.00105 -0.00495 -0.00391 -1.15241 D28 3.10509 0.00007 0.00041 -0.00570 -0.00530 3.09979 D29 -1.06173 -0.00002 -0.00072 -0.00689 -0.00759 -1.06933 D30 3.10817 0.00004 0.00011 -0.00687 -0.00675 3.10141 D31 1.07858 -0.00011 -0.00053 -0.00763 -0.00815 1.07043 D32 3.12530 -0.00015 -0.00019 -0.00966 -0.00983 3.11547 D33 1.01201 -0.00009 0.00064 -0.00964 -0.00899 1.00302 D34 -1.01758 -0.00024 0.00000 -0.01040 -0.01039 -1.02796 D35 2.08189 0.00026 0.00144 0.00806 0.00954 2.09143 D36 -0.00978 -0.00001 0.00218 0.00780 0.00999 0.00021 D37 -2.21608 -0.00025 0.00176 0.00381 0.00558 -2.21050 D38 -0.00789 0.00009 0.00101 0.00403 0.00508 -0.00281 D39 -2.09956 -0.00018 0.00175 0.00377 0.00553 -2.09403 D40 1.97733 -0.00042 0.00133 -0.00022 0.00112 1.97845 D41 -1.98930 0.00034 0.00105 0.00947 0.01054 -1.97876 D42 2.20222 0.00007 0.00179 0.00921 0.01099 2.21321 D43 -0.00408 -0.00017 0.00137 0.00522 0.00658 0.00250 D44 -1.82872 0.00040 -0.00328 0.01240 0.00918 -1.81954 D45 0.24507 0.00040 -0.00278 0.01227 0.00949 0.25456 D46 2.34826 0.00011 -0.00308 0.00908 0.00603 2.35430 D47 -0.23288 -0.00044 0.00128 -0.01841 -0.01712 -0.25000 D48 1.83581 -0.00020 0.00089 -0.01848 -0.01762 1.81820 D49 -2.33771 -0.00010 0.00080 -0.01604 -0.01522 -2.35293 D50 0.94504 0.00004 -0.00016 -0.00572 -0.00588 0.93916 D51 3.10441 -0.00002 -0.00097 -0.00693 -0.00789 3.09652 D52 -1.06641 0.00001 -0.00094 -0.00470 -0.00562 -1.07203 D53 -1.07489 -0.00032 0.00010 -0.00540 -0.00527 -1.08016 D54 1.08448 -0.00038 -0.00071 -0.00661 -0.00729 1.07719 D55 -3.08634 -0.00035 -0.00068 -0.00438 -0.00502 -3.09136 D56 -3.10679 0.00001 0.00035 -0.00406 -0.00372 -3.11051 D57 -0.94741 -0.00005 -0.00046 -0.00527 -0.00574 -0.95315 D58 1.16495 -0.00002 -0.00044 -0.00304 -0.00346 1.16148 D59 -0.39401 -0.00077 0.00357 -0.02436 -0.02080 -0.41481 D60 1.65773 0.00059 -0.00012 -0.01400 -0.01411 1.64362 D61 -2.39926 -0.00015 0.00122 -0.02151 -0.02030 -2.41956 D62 0.38953 0.00076 -0.00286 0.02646 0.02361 0.41313 D63 -1.65724 -0.00097 -0.00015 0.01210 0.01182 -1.64541 D64 2.39638 -0.00002 -0.00234 0.02228 0.01993 2.41631 D65 1.17148 -0.00004 0.00066 -0.00819 -0.00754 1.16395 D66 -3.08131 0.00004 0.00074 -0.00777 -0.00703 -3.08834 D67 -0.94334 -0.00012 -0.00002 -0.00770 -0.00774 -0.95108 D68 -3.08132 -0.00013 0.00010 -0.00774 -0.00764 -3.08896 D69 -1.05092 -0.00006 0.00018 -0.00731 -0.00714 -1.05806 D70 1.08705 -0.00021 -0.00058 -0.00725 -0.00785 1.07920 D71 -0.98024 -0.00015 -0.00025 -0.00846 -0.00871 -0.98896 D72 1.05015 -0.00007 -0.00017 -0.00804 -0.00821 1.04194 D73 -3.09506 -0.00023 -0.00093 -0.00798 -0.00892 -3.10398 D74 -0.01664 0.00004 0.00129 0.01003 0.01131 -0.00533 D75 2.08500 0.00011 0.00076 0.01034 0.01110 2.09610 D76 -2.15170 0.00005 0.00074 0.01053 0.01127 -2.14043 D77 -2.11946 -0.00010 0.00028 0.00984 0.01012 -2.10934 D78 -0.01782 -0.00003 -0.00025 0.01015 0.00990 -0.00792 D79 2.02866 -0.00010 -0.00027 0.01034 0.01008 2.03874 D80 2.11583 0.00001 0.00124 0.00981 0.01103 2.12686 D81 -2.06572 0.00008 0.00071 0.01011 0.01082 -2.05490 D82 -0.01924 0.00001 0.00069 0.01030 0.01100 -0.00824 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.043007 0.001800 NO RMS Displacement 0.008715 0.001200 NO Predicted change in Energy=-8.757968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021209 -0.726572 -0.229241 2 6 0 -2.039133 -0.069999 0.405902 3 6 0 -2.220943 1.432164 0.468541 4 6 0 -3.585463 1.746937 1.141178 5 6 0 -4.726962 0.984243 0.401212 6 1 0 -1.167003 -0.511386 0.861330 7 1 0 -3.080619 -1.791834 -0.383592 8 8 0 -3.630254 1.261124 2.499884 9 8 0 -5.315707 0.130074 1.405890 10 6 0 -4.126145 0.157289 -0.768422 11 1 0 -4.918309 -0.426902 -1.275505 12 6 0 -3.467962 1.188968 -1.728382 13 1 0 -3.068333 0.660986 -2.612115 14 1 0 -4.225144 1.895204 -2.108649 15 6 0 -2.333830 1.942372 -0.994751 16 6 0 -4.434674 0.067067 2.543705 17 1 0 -3.784837 -0.812639 2.451808 18 1 0 -5.056731 0.123459 3.446969 19 1 0 -5.563054 1.626877 0.067915 20 1 0 -3.757095 2.835141 1.241781 21 1 0 -1.370901 1.780449 -1.511222 22 1 0 -2.511158 3.030538 -1.010098 23 1 0 -1.399080 1.933383 1.015014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341256 0.000000 3 C 2.405715 1.514422 0.000000 4 C 2.883518 2.496602 1.553525 0.000000 5 C 2.496788 2.887191 2.546625 1.559574 0.000000 6 H 2.161881 1.078355 2.245542 3.320736 3.888692 7 H 1.078025 2.161646 3.443740 3.886218 3.321591 8 O 3.430742 2.947594 2.478259 1.443641 2.384084 9 O 2.944862 3.431609 3.485919 2.382868 1.444161 10 C 1.514203 2.405476 2.604838 2.542811 1.553344 11 H 2.187112 3.353232 3.711281 3.513177 2.199846 12 C 2.473117 2.860371 2.537848 2.925664 2.482371 13 H 2.757830 3.271393 3.286826 3.941310 3.454806 14 H 3.443158 3.868285 3.297443 3.315501 2.716813 15 C 2.860378 2.469476 1.553795 2.483340 2.931520 16 C 3.212004 3.213659 3.327221 2.347382 2.348812 17 H 2.789006 2.790112 3.379091 2.882521 2.884671 18 H 4.287239 4.288521 4.315720 3.180720 3.182190 19 H 3.476779 3.925766 3.371664 2.253258 1.105945 20 H 3.923166 3.477057 2.219461 1.106240 2.252338 21 H 3.263763 2.747008 2.182506 3.455523 3.943919 22 H 3.871145 3.441103 2.196679 2.725758 3.330002 23 H 3.354823 2.189572 1.106938 2.197943 3.514602 6 7 8 9 10 6 H 0.000000 7 H 2.617500 0.000000 8 O 3.448805 4.235220 0.000000 9 O 4.233174 3.448419 2.305830 0.000000 10 C 3.443798 2.245061 3.485137 2.478594 0.000000 11 H 4.318044 2.456757 4.331521 2.767313 1.107220 12 C 3.859045 3.292974 4.231995 3.789337 1.555343 13 H 4.129689 3.314030 5.177688 4.634320 2.184464 14 H 4.895373 4.228476 4.689832 4.081298 2.196897 15 C 3.290510 3.856878 3.789101 4.235457 2.539713 16 C 3.720573 3.722640 1.440411 1.440421 3.327689 17 H 3.077893 3.081272 2.080072 2.079956 3.380403 18 H 4.713655 4.716626 2.055745 2.057454 4.317019 19 H 4.952468 4.248991 3.127932 2.022814 2.218976 20 H 4.248831 4.950592 2.019020 3.126275 3.368680 21 H 3.305009 4.117754 4.632855 5.176367 3.282952 22 H 4.225426 4.896128 4.086952 4.702679 3.304868 23 H 2.460564 4.319829 2.763134 4.329513 3.711070 11 12 13 14 15 11 H 0.000000 12 C 2.218027 0.000000 13 H 2.528328 1.104288 0.000000 14 H 2.562574 1.103039 1.764932 0.000000 15 C 3.517359 1.546637 2.190276 2.195463 0.000000 16 C 3.881272 4.521495 5.366759 5.003037 4.522277 17 H 3.914896 4.645517 5.322430 5.322034 4.644812 18 H 4.756450 5.517586 6.399622 5.890289 5.518289 19 H 2.537416 2.794254 3.786705 2.568936 3.414188 20 H 4.280896 3.408130 4.478153 3.511115 2.797283 21 H 4.184743 2.189675 2.312237 2.918354 1.104624 22 H 4.221222 2.196084 2.914049 2.330996 1.102626 23 H 4.816887 3.515772 4.190640 4.212525 2.216528 16 17 18 19 20 16 C 0.000000 17 H 1.097550 0.000000 18 H 1.098190 1.866638 0.000000 19 H 3.136205 3.846587 3.732912 0.000000 20 H 3.133106 3.843336 3.728958 2.469686 0.000000 21 H 5.363284 5.315712 6.396453 4.482343 3.792799 22 H 5.011146 5.327012 5.898856 3.527952 2.580988 23 H 3.877482 3.911119 4.750647 4.281311 2.534724 21 22 23 21 H 0.000000 22 H 1.764662 0.000000 23 H 2.531018 2.557645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598153 -0.669704 1.469910 2 6 0 0.601113 0.671549 1.468872 3 6 0 0.724705 1.302097 0.097520 4 6 0 -0.426642 0.777439 -0.803908 5 6 0 -0.428499 -0.782134 -0.803259 6 1 0 0.520958 1.310573 2.333784 7 1 0 0.521403 -1.306927 2.336047 8 8 0 -1.719595 1.153491 -0.283371 9 8 0 -1.721952 -1.152332 -0.278346 10 6 0 0.722965 -1.302739 0.100056 11 1 0 0.706524 -2.408795 0.148064 12 6 0 2.039542 -0.773764 -0.537048 13 1 0 2.901759 -1.159559 0.034964 14 1 0 2.151950 -1.163575 -1.562770 15 6 0 2.041993 0.772868 -0.534104 16 6 0 -2.329256 0.002543 0.331784 17 1 0 -2.107386 0.004548 1.406672 18 1 0 -3.391076 0.004535 0.051505 19 1 0 -0.403928 -1.238407 -1.810396 20 1 0 -0.403483 1.231278 -1.812502 21 1 0 2.901493 1.152649 0.046603 22 1 0 2.163981 1.167382 -1.556485 23 1 0 0.705739 2.408084 0.139313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270613 1.1691764 1.0613185 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 388.0165480292 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001795 0.000368 0.000852 Ang= 0.23 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) = -0.114031901151 A.U. after 12 cycles NFock= 11 Conv=0.24D-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 0.000254782 0.000146436 -0.000500179 2 6 0.000033909 -0.000009902 0.000655939 3 6 -0.000268174 -0.000095758 0.000034636 4 6 -0.000314809 0.000068869 -0.000201531 5 6 0.001166784 -0.000267596 0.000504113 6 1 0.000036883 0.000131020 -0.000119512 7 1 -0.000155280 -0.000095256 0.000073264 8 8 -0.000631174 0.000286881 0.000407902 9 8 -0.000835538 0.000650186 0.000252175 10 6 -0.000017637 0.000194588 -0.000401112 11 1 0.000008731 0.000100259 -0.000040457 12 6 -0.000287397 -0.000123092 0.000215450 13 1 0.000040482 -0.000034023 0.000051459 14 1 0.000083434 -0.000110012 0.000010289 15 6 -0.000048094 -0.000030003 -0.000310410 16 6 0.000553161 0.000693935 -0.001306443 17 1 0.000258412 -0.001100689 0.000678176 18 1 0.000067697 -0.000059553 -0.000335433 19 1 -0.000039845 -0.000158488 0.000388031 20 1 -0.000033351 -0.000091364 -0.000056568 21 1 -0.000018712 0.000042311 -0.000029893 22 1 -0.000077785 0.000007335 0.000025424 23 1 0.000223523 -0.000146084 0.000004681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306443 RMS 0.000374712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978439 RMS 0.000174189 Search for a local minimum. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 DE= -9.26D-05 DEPred=-8.76D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 5.0454D+00 2.9625D-01 Trust test= 1.06D+00 RLast= 9.87D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00345 0.00488 0.00681 0.00838 0.01091 Eigenvalues --- 0.01921 0.02035 0.02971 0.03351 0.03481 Eigenvalues --- 0.03997 0.04313 0.04613 0.04796 0.04929 Eigenvalues --- 0.05120 0.05213 0.05883 0.06335 0.07055 Eigenvalues --- 0.07095 0.07605 0.07701 0.07909 0.07970 Eigenvalues --- 0.08299 0.08898 0.09033 0.09503 0.09714 Eigenvalues --- 0.10549 0.11502 0.12460 0.15775 0.15881 Eigenvalues --- 0.16664 0.18302 0.19819 0.21362 0.24178 Eigenvalues --- 0.25948 0.26433 0.27579 0.28139 0.29027 Eigenvalues --- 0.29349 0.31363 0.31488 0.32392 0.34253 Eigenvalues --- 0.35943 0.36782 0.37102 0.37230 0.37234 Eigenvalues --- 0.37258 0.37379 0.37458 0.37942 0.38845 Eigenvalues --- 0.43630 0.50087 0.71198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 RFO step: Lambda=-1.27673238D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.34554 -0.24406 -0.26951 0.16802 Iteration 1 RMS(Cart)= 0.00339838 RMS(Int)= 0.00002807 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00002566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53461 0.00021 -0.00119 0.00157 0.00040 2.53500 R2 2.03717 0.00009 0.00018 0.00005 0.00023 2.03740 R3 2.86143 0.00003 0.00026 -0.00019 0.00005 2.86148 R4 2.86184 -0.00010 0.00005 0.00008 0.00015 2.86199 R5 2.03780 -0.00007 -0.00024 -0.00013 -0.00037 2.03743 R6 2.93574 0.00004 0.00048 -0.00213 -0.00165 2.93409 R7 2.93625 0.00022 0.00071 0.00060 0.00129 2.93754 R8 2.09181 0.00010 -0.00024 0.00069 0.00046 2.09227 R9 2.94717 -0.00047 -0.00069 -0.00019 -0.00085 2.94632 R10 2.72809 0.00001 0.00123 -0.00032 0.00089 2.72898 R11 2.09049 -0.00009 -0.00051 0.00028 -0.00023 2.09026 R12 2.72907 -0.00027 0.00124 -0.00138 -0.00012 2.72895 R13 2.93539 0.00009 0.00106 -0.00119 -0.00013 2.93527 R14 2.08993 -0.00018 0.00031 -0.00126 -0.00095 2.08899 R15 2.72198 -0.00015 -0.00130 0.00023 -0.00109 2.72089 R16 2.72200 -0.00025 -0.00215 0.00198 -0.00017 2.72184 R17 2.09234 -0.00004 0.00004 -0.00025 -0.00022 2.09213 R18 2.93917 -0.00042 -0.00022 -0.00163 -0.00185 2.93732 R19 2.08680 -0.00001 0.00008 -0.00013 -0.00005 2.08675 R20 2.08444 -0.00013 -0.00016 -0.00038 -0.00054 2.08390 R21 2.92272 -0.00014 0.00057 -0.00147 -0.00093 2.92180 R22 2.08744 -0.00001 0.00026 -0.00043 -0.00017 2.08727 R23 2.08366 0.00002 -0.00001 0.00006 0.00005 2.08372 R24 2.07407 0.00098 0.00266 -0.00011 0.00256 2.07663 R25 2.07528 -0.00032 0.00149 -0.00033 0.00116 2.07644 A1 2.20419 0.00010 -0.00023 0.00098 0.00078 2.20496 A2 2.00114 -0.00002 0.00036 -0.00039 -0.00001 2.00113 A3 2.07785 -0.00008 -0.00019 -0.00060 -0.00076 2.07709 A4 2.00121 -0.00011 0.00007 -0.00054 -0.00051 2.00070 A5 2.20409 0.00015 0.00033 0.00056 0.00083 2.20492 A6 2.07788 -0.00005 -0.00024 0.00000 -0.00031 2.07757 A7 1.90110 0.00004 -0.00012 0.00052 0.00041 1.90151 A8 1.87075 0.00003 0.00046 0.00047 0.00093 1.87168 A9 1.96104 -0.00012 -0.00042 -0.00156 -0.00195 1.95909 A10 1.85189 -0.00007 -0.00043 -0.00034 -0.00076 1.85113 A11 1.92478 0.00007 0.00132 0.00128 0.00257 1.92735 A12 1.95000 0.00004 -0.00086 -0.00030 -0.00115 1.94885 A13 1.91597 -0.00001 -0.00038 -0.00133 -0.00166 1.91431 A14 1.94611 0.00011 0.00137 0.00171 0.00305 1.94917 A15 1.95515 0.00006 -0.00008 0.00094 0.00083 1.95598 A16 1.83306 -0.00006 -0.00152 0.00037 -0.00115 1.83192 A17 1.99397 -0.00007 0.00050 -0.00054 -0.00004 1.99393 A18 1.81381 -0.00003 0.00009 -0.00102 -0.00092 1.81289 A19 1.83129 0.00017 -0.00031 0.00182 0.00152 1.83281 A20 1.91188 0.00011 0.00033 0.00148 0.00186 1.91375 A21 1.99562 -0.00016 -0.00047 -0.00075 -0.00123 1.99438 A22 1.94619 0.00009 0.00103 -0.00001 0.00096 1.94716 A23 1.81846 -0.00027 -0.00138 -0.00347 -0.00484 1.81362 A24 1.95501 0.00005 0.00071 0.00076 0.00145 1.95647 A25 1.90173 -0.00017 -0.00010 -0.00103 -0.00112 1.90061 A26 1.90292 -0.00019 -0.00074 -0.00238 -0.00307 1.89985 A27 1.90168 -0.00009 -0.00024 0.00047 0.00021 1.90189 A28 1.95754 0.00006 0.00039 0.00050 0.00091 1.95845 A29 1.87356 0.00006 -0.00101 -0.00027 -0.00129 1.87227 A30 1.92731 0.00006 -0.00038 -0.00011 -0.00052 1.92678 A31 1.84969 0.00002 0.00111 -0.00038 0.00077 1.85046 A32 1.94989 -0.00012 0.00016 -0.00025 -0.00009 1.94979 A33 1.90702 -0.00004 -0.00014 -0.00012 -0.00026 1.90677 A34 1.92515 -0.00003 -0.00014 0.00068 0.00053 1.92568 A35 1.91842 0.00007 -0.00046 -0.00018 -0.00063 1.91779 A36 1.85319 0.00002 0.00008 0.00022 0.00031 1.85350 A37 1.92531 0.00000 -0.00016 -0.00026 -0.00043 1.92488 A38 1.93372 -0.00003 0.00082 -0.00033 0.00050 1.93422 A39 1.91775 -0.00005 0.00020 0.00053 0.00073 1.91848 A40 1.90588 0.00005 0.00020 0.00036 0.00056 1.90644 A41 1.92714 0.00000 -0.00043 -0.00017 -0.00060 1.92654 A42 1.92415 0.00001 0.00024 -0.00039 -0.00016 1.92398 A43 1.93500 -0.00001 -0.00017 -0.00075 -0.00091 1.93409 A44 1.85287 0.00000 -0.00004 0.00043 0.00039 1.85326 A45 1.85594 0.00005 -0.00126 0.00207 0.00083 1.85677 A46 1.90840 0.00055 0.00481 0.00371 0.00866 1.91706 A47 1.87422 -0.00022 -0.00015 -0.00172 -0.00189 1.87233 A48 1.90823 0.00048 0.00623 -0.00080 0.00546 1.91369 A49 1.87654 -0.00043 -0.00243 -0.00102 -0.00348 1.87306 A50 2.03242 -0.00042 -0.00717 -0.00193 -0.00913 2.02329 D1 3.13950 0.00003 0.00100 -0.00065 0.00034 3.13984 D2 -0.00716 0.00015 0.00157 0.00569 0.00725 0.00010 D3 0.00294 -0.00007 -0.00174 -0.00024 -0.00198 0.00095 D4 3.13946 0.00005 -0.00117 0.00611 0.00493 -3.13880 D5 -0.99294 0.00009 0.00155 0.00160 0.00311 -0.98983 D6 -3.13222 0.00003 0.00195 0.00108 0.00302 -3.12920 D7 1.00278 0.00010 0.00219 0.00125 0.00345 1.00623 D8 2.15328 0.00000 -0.00099 0.00198 0.00097 2.15425 D9 0.01401 -0.00006 -0.00059 0.00146 0.00087 0.01488 D10 -2.13418 0.00000 -0.00034 0.00163 0.00130 -2.13288 D11 0.98646 0.00008 0.00140 0.00131 0.00273 0.98919 D12 -1.01009 0.00012 0.00173 0.00121 0.00294 -1.00716 D13 3.12446 0.00012 0.00273 0.00225 0.00498 3.12945 D14 -2.15046 -0.00003 0.00089 -0.00455 -0.00364 -2.15410 D15 2.13617 0.00001 0.00122 -0.00464 -0.00344 2.13273 D16 -0.01246 0.00001 0.00222 -0.00360 -0.00139 -0.01385 D17 -0.93780 -0.00004 0.00024 -0.00226 -0.00201 -0.93982 D18 1.08615 -0.00006 -0.00104 -0.00161 -0.00263 1.08352 D19 3.11071 0.00001 -0.00008 -0.00120 -0.00128 3.10942 D20 1.07099 -0.00002 0.00050 -0.00164 -0.00113 1.06985 D21 3.09494 -0.00004 -0.00078 -0.00099 -0.00175 3.09319 D22 -1.16369 0.00003 0.00019 -0.00058 -0.00040 -1.16410 D23 -3.09750 0.00003 -0.00004 -0.00150 -0.00154 -3.09904 D24 -1.07354 0.00001 -0.00132 -0.00085 -0.00216 -1.07571 D25 0.95101 0.00008 -0.00036 -0.00044 -0.00081 0.95020 D26 0.96004 0.00005 -0.00200 -0.00207 -0.00407 0.95597 D27 -1.15241 0.00004 -0.00255 -0.00214 -0.00467 -1.15708 D28 3.09979 0.00001 -0.00237 -0.00277 -0.00512 3.09467 D29 -1.06933 0.00003 -0.00186 -0.00272 -0.00461 -1.07393 D30 3.10141 0.00001 -0.00241 -0.00279 -0.00521 3.09620 D31 1.07043 -0.00002 -0.00222 -0.00342 -0.00566 1.06477 D32 3.11547 -0.00004 -0.00269 -0.00388 -0.00660 3.10887 D33 1.00302 -0.00006 -0.00324 -0.00395 -0.00721 0.99582 D34 -1.02796 -0.00009 -0.00306 -0.00459 -0.00765 -1.03562 D35 2.09143 0.00016 0.00053 0.00409 0.00459 2.09602 D36 0.00021 -0.00011 -0.00069 0.00233 0.00163 0.00184 D37 -2.21050 -0.00014 -0.00155 0.00066 -0.00090 -2.21140 D38 -0.00281 0.00007 -0.00002 0.00255 0.00249 -0.00032 D39 -2.09403 -0.00020 -0.00124 0.00079 -0.00047 -2.09450 D40 1.97845 -0.00023 -0.00210 -0.00088 -0.00300 1.97545 D41 -1.97876 0.00018 0.00050 0.00381 0.00430 -1.97446 D42 2.21321 -0.00008 -0.00072 0.00205 0.00134 2.21455 D43 0.00250 -0.00012 -0.00158 0.00038 -0.00119 0.00131 D44 -1.81954 0.00018 0.00542 -0.00276 0.00261 -1.81693 D45 0.25456 0.00018 0.00477 -0.00323 0.00154 0.25609 D46 2.35430 0.00006 0.00476 -0.00415 0.00057 2.35486 D47 -0.25000 -0.00031 -0.00470 -0.00071 -0.00540 -0.25540 D48 1.81820 -0.00002 -0.00394 0.00212 -0.00177 1.81643 D49 -2.35293 -0.00008 -0.00339 0.00090 -0.00248 -2.35541 D50 0.93916 0.00008 -0.00005 -0.00186 -0.00193 0.93724 D51 3.09652 0.00013 0.00001 -0.00099 -0.00099 3.09553 D52 -1.07203 0.00004 0.00068 -0.00158 -0.00092 -1.07296 D53 -1.08016 -0.00026 -0.00050 -0.00498 -0.00549 -1.08566 D54 1.07719 -0.00020 -0.00044 -0.00411 -0.00455 1.07264 D55 -3.09136 -0.00030 0.00023 -0.00470 -0.00449 -3.09585 D56 -3.11051 -0.00001 0.00012 -0.00110 -0.00097 -3.11148 D57 -0.95315 0.00005 0.00019 -0.00023 -0.00003 -0.95318 D58 1.16148 -0.00005 0.00085 -0.00082 0.00003 1.16151 D59 -0.41481 -0.00041 -0.00792 0.00242 -0.00551 -0.42032 D60 1.64362 0.00048 0.00140 0.00454 0.00596 1.64958 D61 -2.41956 0.00017 -0.00444 0.00341 -0.00103 -2.42059 D62 0.41313 0.00045 0.00770 -0.00091 0.00678 0.41991 D63 -1.64541 -0.00048 -0.00092 -0.00602 -0.00680 -1.65221 D64 2.41631 0.00002 0.00576 -0.00237 0.00338 2.41969 D65 1.16395 0.00000 -0.00262 -0.00339 -0.00601 1.15794 D66 -3.08834 0.00000 -0.00268 -0.00280 -0.00548 -3.09382 D67 -0.95108 -0.00002 -0.00205 -0.00288 -0.00491 -0.95599 D68 -3.08896 -0.00006 -0.00284 -0.00316 -0.00599 -3.09495 D69 -1.05806 -0.00007 -0.00289 -0.00258 -0.00547 -1.06353 D70 1.07920 -0.00008 -0.00226 -0.00266 -0.00490 1.07430 D71 -0.98896 -0.00004 -0.00252 -0.00368 -0.00620 -0.99515 D72 1.04194 -0.00005 -0.00258 -0.00309 -0.00567 1.03627 D73 -3.10398 -0.00006 -0.00195 -0.00317 -0.00510 -3.10908 D74 -0.00533 -0.00001 0.00240 0.00304 0.00544 0.00012 D75 2.09610 0.00002 0.00293 0.00357 0.00650 2.10260 D76 -2.14043 0.00002 0.00292 0.00340 0.00632 -2.13411 D77 -2.10934 -0.00001 0.00297 0.00347 0.00645 -2.10289 D78 -0.00792 0.00002 0.00350 0.00400 0.00750 -0.00042 D79 2.03874 0.00002 0.00349 0.00383 0.00732 2.04606 D80 2.12686 -0.00002 0.00246 0.00355 0.00603 2.13289 D81 -2.05490 0.00002 0.00299 0.00408 0.00708 -2.04782 D82 -0.00824 0.00002 0.00298 0.00391 0.00690 -0.00134 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.015132 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-2.085523D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020092 -0.726281 -0.230049 2 6 0 -2.038336 -0.069975 0.406304 3 6 0 -2.220446 1.432245 0.468573 4 6 0 -3.583082 1.747404 1.142831 5 6 0 -4.724155 0.985879 0.401948 6 1 0 -1.163706 -0.510218 0.857565 7 1 0 -3.080531 -1.791554 -0.384775 8 8 0 -3.631136 1.260748 2.501624 9 8 0 -5.318464 0.134264 1.405427 10 6 0 -4.125578 0.157745 -0.767910 11 1 0 -4.919267 -0.425500 -1.273443 12 6 0 -3.467269 1.186686 -1.729133 13 1 0 -3.064097 0.656118 -2.609666 14 1 0 -4.224155 1.890343 -2.113912 15 6 0 -2.336338 1.943314 -0.994912 16 6 0 -4.435334 0.067091 2.541265 17 1 0 -3.791450 -0.819392 2.456716 18 1 0 -5.058907 0.123565 3.444226 19 1 0 -5.559655 1.629587 0.070911 20 1 0 -3.754651 2.835387 1.244596 21 1 0 -1.373190 1.786526 -1.512365 22 1 0 -2.519165 3.030620 -1.008646 23 1 0 -1.395542 1.932341 1.011975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341465 0.000000 3 C 2.405564 1.514499 0.000000 4 C 2.884592 2.496313 1.552651 0.000000 5 C 2.496946 2.885909 2.544060 1.559126 0.000000 6 H 2.162350 1.078159 2.245257 3.321387 3.888790 7 H 1.078146 2.162362 3.443955 3.887204 3.321832 8 O 3.432739 2.949271 2.480475 1.444112 2.383040 9 O 2.949209 3.434997 3.487144 2.383848 1.444100 10 C 1.514231 2.405663 2.604375 2.544061 1.553276 11 H 2.187694 3.353761 3.710724 3.513586 2.199317 12 C 2.471166 2.860269 2.538657 2.928480 2.482255 13 H 2.752370 3.267335 3.284764 3.942270 3.454614 14 H 3.441718 3.869385 3.300596 3.322316 2.719854 15 C 2.859942 2.470940 1.554480 2.482478 2.927382 16 C 3.211313 3.212856 3.326474 2.346359 2.346117 17 H 2.796850 2.799861 3.389784 2.891047 2.889813 18 H 4.287109 4.288388 4.315555 3.179832 3.179796 19 H 3.477078 3.924371 3.368589 2.251607 1.105444 20 H 3.924237 3.477010 2.219191 1.106119 2.251815 21 H 3.266622 2.751419 2.183454 3.454739 3.941395 22 H 3.869295 3.441943 2.196864 2.721657 3.321553 23 H 3.354110 2.188445 1.107180 2.199240 3.513913 6 7 8 9 10 6 H 0.000000 7 H 2.619054 0.000000 8 O 3.453616 4.236864 0.000000 9 O 4.239991 3.452817 2.306012 0.000000 10 C 3.443984 2.244701 3.485820 2.479299 0.000000 11 H 4.318867 2.456987 4.330571 2.765690 1.107105 12 C 3.857058 3.290407 4.234577 3.789457 1.554362 13 H 4.122319 3.307795 5.178069 4.634165 2.183388 14 H 4.894764 4.225417 4.695874 4.082533 2.196209 15 C 3.290373 3.856854 3.790535 4.234072 2.537945 16 C 3.724470 3.721796 1.439834 1.440333 3.324877 17 H 3.091587 3.086191 2.086792 2.084812 3.385949 18 H 4.718590 4.716238 2.054316 2.055282 4.314436 19 H 4.951965 4.249460 3.124674 2.018687 2.219576 20 H 4.249220 4.951552 2.018629 3.125291 3.370094 21 H 3.306885 4.121787 4.635393 5.177709 3.283714 22 H 4.225819 4.894661 4.085452 4.696031 3.300291 23 H 2.458391 4.319431 2.769111 4.333268 3.710832 11 12 13 14 15 11 H 0.000000 12 C 2.217002 0.000000 13 H 2.529239 1.104259 0.000000 14 H 2.559824 1.102753 1.764885 0.000000 15 C 3.515734 1.546147 2.189507 2.195181 0.000000 16 C 3.876704 4.519618 5.362774 5.003950 4.520015 17 H 3.916786 4.653040 5.326763 5.331092 4.654421 18 H 4.751565 5.516084 6.396287 5.891622 5.516322 19 H 2.537867 2.795425 3.789584 2.573908 3.409424 20 H 4.281383 3.412312 4.481230 3.520386 2.796927 21 H 4.186264 2.189055 2.311073 2.915586 1.104534 22 H 4.216085 2.195016 2.915214 2.329986 1.102655 23 H 4.816554 3.515925 4.186778 4.215921 2.216487 16 17 18 19 20 16 C 0.000000 17 H 1.098903 0.000000 18 H 1.098804 1.863006 0.000000 19 H 3.131795 3.849171 3.728016 0.000000 20 H 3.131795 3.850714 3.727389 2.467697 0.000000 21 H 5.363310 5.328452 6.396698 4.478603 3.791082 22 H 5.005604 5.333858 5.893159 3.517515 2.577139 23 H 3.880492 3.924243 4.754762 4.279848 2.536731 21 22 23 21 H 0.000000 22 H 1.764869 0.000000 23 H 2.528647 2.559621 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600759 -0.669053 1.470084 2 6 0 0.602172 0.672411 1.469037 3 6 0 0.724672 1.302427 0.097257 4 6 0 -0.427814 0.779727 -0.802348 5 6 0 -0.428128 -0.779399 -0.802350 6 1 0 0.527577 1.311944 2.333825 7 1 0 0.524737 -1.307107 2.335824 8 8 0 -1.722112 1.152807 -0.281713 9 8 0 -1.722090 -1.153204 -0.281431 10 6 0 0.723186 -1.301946 0.099919 11 1 0 0.705146 -2.407917 0.146657 12 6 0 2.039800 -0.774616 -0.536077 13 1 0 2.900941 -1.157289 0.039584 14 1 0 2.155068 -1.167734 -1.559911 15 6 0 2.040502 0.771530 -0.537684 16 6 0 -2.327177 0.000182 0.333490 17 1 0 -2.114699 -0.001786 1.411654 18 1 0 -3.389639 0.000687 0.053231 19 1 0 -0.405825 -1.233777 -1.809847 20 1 0 -0.406628 1.233919 -1.810694 21 1 0 2.902251 1.153783 0.037874 22 1 0 2.157495 1.162249 -1.562135 23 1 0 0.709365 2.408631 0.141130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270030 1.1689206 1.0612532 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 388.0051566372 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 -0.000312 -0.000147 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) = -0.114053630498 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.000222607 0.000039924 -0.000023382 2 6 -0.000080145 -0.000019452 -0.000085730 3 6 0.000279456 -0.000080686 -0.000089626 4 6 -0.000453416 -0.000030679 0.000037230 5 6 0.000352342 -0.000236268 0.000178386 6 1 -0.000041731 0.000027326 0.000078818 7 1 -0.000040039 -0.000024500 0.000067567 8 8 -0.000186127 -0.000200421 -0.000111829 9 8 0.000278624 0.000353235 0.000354845 10 6 -0.000153669 0.000005121 -0.000065853 11 1 -0.000024807 -0.000023916 -0.000034294 12 6 -0.000207198 -0.000013937 0.000003046 13 1 0.000026576 -0.000040122 -0.000080164 14 1 -0.000010865 0.000005261 -0.000049981 15 6 0.000167893 0.000094321 -0.000052053 16 6 -0.000326761 -0.000191596 0.000208895 17 1 0.000193401 0.000089805 -0.000046204 18 1 0.000105816 0.000041310 -0.000250378 19 1 -0.000159151 0.000175653 -0.000116442 20 1 0.000002981 0.000004596 -0.000059699 21 1 0.000025400 0.000036270 0.000038574 22 1 0.000015630 0.000049862 0.000054024 23 1 0.000013183 -0.000061106 0.000044249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453416 RMS 0.000149034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288206 RMS 0.000072380 Search for a local minimum. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 DE= -2.17D-05 DEPred=-2.09D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 5.0454D+00 1.2890D-01 Trust test= 1.04D+00 RLast= 4.30D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.00459 0.00662 0.00836 0.01108 Eigenvalues --- 0.01923 0.02116 0.02954 0.03416 0.03680 Eigenvalues --- 0.04000 0.04300 0.04623 0.04763 0.04929 Eigenvalues --- 0.05126 0.05211 0.05898 0.06475 0.07041 Eigenvalues --- 0.07159 0.07638 0.07701 0.07916 0.07995 Eigenvalues --- 0.08300 0.08799 0.09098 0.09333 0.09848 Eigenvalues --- 0.10559 0.11250 0.12486 0.15741 0.15890 Eigenvalues --- 0.16677 0.18291 0.19837 0.22091 0.23682 Eigenvalues --- 0.25783 0.26499 0.27329 0.27958 0.28927 Eigenvalues --- 0.29348 0.31340 0.31488 0.32455 0.34257 Eigenvalues --- 0.35889 0.36672 0.37075 0.37208 0.37232 Eigenvalues --- 0.37243 0.37280 0.37410 0.37943 0.39197 Eigenvalues --- 0.43614 0.50064 0.71261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.09922285D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65234 0.52625 -0.13092 -0.13513 0.08745 Iteration 1 RMS(Cart)= 0.00190931 RMS(Int)= 0.00001402 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00001361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53500 -0.00007 -0.00074 0.00019 -0.00055 2.53445 R2 2.03740 0.00002 0.00002 0.00007 0.00008 2.03748 R3 2.86148 0.00011 0.00012 0.00004 0.00015 2.86163 R4 2.86199 -0.00005 -0.00003 -0.00030 -0.00032 2.86167 R5 2.03743 -0.00001 0.00001 -0.00004 -0.00003 2.03740 R6 2.93409 0.00023 0.00090 0.00008 0.00099 2.93507 R7 2.93754 0.00007 -0.00011 0.00005 -0.00006 2.93748 R8 2.09227 0.00000 -0.00030 0.00005 -0.00025 2.09202 R9 2.94632 -0.00029 -0.00009 -0.00067 -0.00074 2.94558 R10 2.72898 0.00001 0.00029 -0.00023 0.00006 2.72903 R11 2.09026 0.00000 -0.00020 -0.00013 -0.00033 2.08993 R12 2.72895 0.00000 0.00067 -0.00063 0.00004 2.72900 R13 2.93527 0.00006 0.00058 -0.00037 0.00021 2.93547 R14 2.08899 0.00026 0.00052 0.00042 0.00093 2.08992 R15 2.72089 -0.00022 -0.00030 -0.00002 -0.00033 2.72056 R16 2.72184 -0.00025 -0.00106 0.00012 -0.00093 2.72090 R17 2.09213 0.00005 0.00009 -0.00006 0.00003 2.09216 R18 2.93732 0.00008 0.00053 -0.00036 0.00017 2.93749 R19 2.08675 0.00009 0.00007 0.00008 0.00014 2.08689 R20 2.08390 0.00003 0.00010 -0.00012 -0.00001 2.08389 R21 2.92180 0.00026 0.00061 -0.00032 0.00028 2.92207 R22 2.08727 0.00000 0.00020 -0.00015 0.00005 2.08732 R23 2.08372 0.00005 -0.00002 0.00008 0.00006 2.08378 R24 2.07663 0.00004 0.00048 0.00037 0.00085 2.07748 R25 2.07644 -0.00026 0.00036 -0.00109 -0.00074 2.07570 A1 2.20496 -0.00001 -0.00039 0.00018 -0.00019 2.20477 A2 2.00113 0.00001 0.00018 -0.00005 0.00014 2.00126 A3 2.07709 0.00000 0.00017 -0.00012 0.00006 2.07715 A4 2.00070 0.00003 0.00022 -0.00002 0.00018 2.00088 A5 2.20492 0.00002 -0.00011 0.00032 0.00017 2.20510 A6 2.07757 -0.00005 -0.00003 -0.00029 -0.00036 2.07721 A7 1.90151 -0.00005 -0.00020 -0.00019 -0.00039 1.90112 A8 1.87168 0.00007 -0.00007 0.00059 0.00052 1.87219 A9 1.95909 -0.00002 0.00045 -0.00055 -0.00008 1.95901 A10 1.85113 -0.00002 0.00002 -0.00031 -0.00029 1.85085 A11 1.92735 0.00003 -0.00026 0.00025 -0.00002 1.92733 A12 1.94885 0.00000 0.00001 0.00023 0.00025 1.94910 A13 1.91431 0.00002 0.00037 -0.00040 -0.00001 1.91431 A14 1.94917 0.00000 -0.00039 0.00027 -0.00014 1.94903 A15 1.95598 -0.00001 -0.00037 0.00019 -0.00020 1.95579 A16 1.83192 -0.00003 -0.00035 0.00008 -0.00027 1.83165 A17 1.99393 0.00001 0.00028 0.00004 0.00033 1.99426 A18 1.81289 0.00002 0.00041 -0.00014 0.00027 1.81317 A19 1.83281 -0.00012 -0.00069 -0.00027 -0.00095 1.83187 A20 1.91375 0.00007 -0.00046 0.00063 0.00020 1.91395 A21 1.99438 -0.00002 0.00019 -0.00040 -0.00022 1.99416 A22 1.94716 0.00006 0.00021 0.00111 0.00130 1.94846 A23 1.81362 0.00005 0.00095 -0.00062 0.00033 1.81395 A24 1.95647 -0.00005 -0.00015 -0.00044 -0.00061 1.95586 A25 1.90061 0.00013 0.00033 -0.00043 -0.00010 1.90051 A26 1.89985 0.00020 0.00070 -0.00025 0.00047 1.90032 A27 1.90189 -0.00007 -0.00027 -0.00007 -0.00035 1.90154 A28 1.95845 0.00002 -0.00009 0.00026 0.00017 1.95862 A29 1.87227 0.00002 -0.00003 -0.00019 -0.00023 1.87203 A30 1.92678 0.00003 0.00000 0.00008 0.00007 1.92685 A31 1.85046 0.00000 0.00032 -0.00011 0.00023 1.85069 A32 1.94979 -0.00001 0.00010 0.00000 0.00010 1.94989 A33 1.90677 0.00002 0.00002 -0.00021 -0.00019 1.90657 A34 1.92568 0.00001 -0.00026 0.00050 0.00024 1.92592 A35 1.91779 -0.00004 0.00002 0.00009 0.00011 1.91789 A36 1.85350 -0.00002 -0.00007 -0.00003 -0.00009 1.85340 A37 1.92488 0.00000 0.00006 -0.00038 -0.00033 1.92455 A38 1.93422 0.00003 0.00023 0.00002 0.00025 1.93447 A39 1.91848 -0.00005 -0.00017 0.00002 -0.00015 1.91833 A40 1.90644 -0.00001 -0.00008 0.00022 0.00014 1.90658 A41 1.92654 -0.00002 0.00000 -0.00036 -0.00036 1.92617 A42 1.92398 0.00006 0.00018 0.00018 0.00036 1.92434 A43 1.93409 0.00004 0.00023 -0.00019 0.00005 1.93414 A44 1.85326 -0.00002 -0.00016 0.00014 -0.00002 1.85324 A45 1.85677 -0.00019 -0.00089 -0.00090 -0.00178 1.85499 A46 1.91706 -0.00012 -0.00053 -0.00112 -0.00157 1.91549 A47 1.87233 0.00002 0.00058 -0.00003 0.00053 1.87286 A48 1.91369 0.00015 0.00144 0.00044 0.00190 1.91559 A49 1.87306 0.00000 -0.00009 0.00003 -0.00007 1.87299 A50 2.02329 0.00010 -0.00063 0.00140 0.00075 2.02404 D1 3.13984 0.00004 0.00055 0.00071 0.00126 3.14110 D2 0.00010 0.00000 -0.00180 -0.00015 -0.00195 -0.00186 D3 0.00095 -0.00003 -0.00009 -0.00142 -0.00151 -0.00056 D4 -3.13880 -0.00007 -0.00244 -0.00227 -0.00472 3.13967 D5 -0.98983 0.00004 -0.00041 0.00122 0.00079 -0.98904 D6 -3.12920 0.00004 -0.00016 0.00100 0.00084 -3.12836 D7 1.00623 0.00002 -0.00019 0.00096 0.00077 1.00700 D8 2.15425 -0.00003 -0.00101 -0.00073 -0.00176 2.15249 D9 0.01488 -0.00003 -0.00076 -0.00096 -0.00171 0.01317 D10 -2.13288 -0.00004 -0.00079 -0.00099 -0.00178 -2.13466 D11 0.98919 -0.00002 -0.00032 0.00118 0.00088 0.99007 D12 -1.00716 0.00000 -0.00021 0.00134 0.00113 -1.00602 D13 3.12945 -0.00003 -0.00048 0.00099 0.00052 3.12996 D14 -2.15410 0.00002 0.00186 0.00197 0.00383 -2.15027 D15 2.13273 0.00004 0.00197 0.00213 0.00409 2.13683 D16 -0.01385 0.00001 0.00170 0.00178 0.00348 -0.01037 D17 -0.93982 0.00002 0.00090 -0.00018 0.00071 -0.93910 D18 1.08352 -0.00001 0.00047 -0.00018 0.00030 1.08382 D19 3.10942 0.00000 0.00050 -0.00006 0.00043 3.10985 D20 1.06985 0.00006 0.00073 0.00024 0.00098 1.07083 D21 3.09319 0.00003 0.00031 0.00025 0.00057 3.09376 D22 -1.16410 0.00004 0.00034 0.00036 0.00070 -1.16340 D23 -3.09904 0.00006 0.00062 0.00047 0.00110 -3.09794 D24 -1.07571 0.00003 0.00020 0.00048 0.00069 -1.07502 D25 0.95020 0.00004 0.00023 0.00059 0.00082 0.95101 D26 0.95597 -0.00001 0.00037 -0.00064 -0.00027 0.95570 D27 -1.15708 -0.00004 0.00031 -0.00102 -0.00070 -1.15778 D28 3.09467 0.00000 0.00055 -0.00111 -0.00055 3.09412 D29 -1.07393 0.00003 0.00063 -0.00054 0.00007 -1.07386 D30 3.09620 0.00000 0.00057 -0.00092 -0.00036 3.09584 D31 1.06477 0.00004 0.00082 -0.00101 -0.00021 1.06456 D32 3.10887 0.00001 0.00093 -0.00078 0.00014 3.10900 D33 0.99582 -0.00002 0.00087 -0.00116 -0.00030 0.99552 D34 -1.03562 0.00002 0.00112 -0.00125 -0.00014 -1.03576 D35 2.09602 0.00001 -0.00138 0.00125 -0.00015 2.09586 D36 0.00184 -0.00003 -0.00101 -0.00024 -0.00126 0.00058 D37 -2.21140 -0.00001 -0.00057 0.00015 -0.00043 -2.21183 D38 -0.00032 0.00002 -0.00091 0.00109 0.00016 -0.00016 D39 -2.09450 -0.00002 -0.00054 -0.00039 -0.00094 -2.09544 D40 1.97545 0.00000 -0.00010 -0.00001 -0.00012 1.97533 D41 -1.97446 0.00001 -0.00135 0.00120 -0.00016 -1.97462 D42 2.21455 -0.00003 -0.00098 -0.00029 -0.00127 2.21328 D43 0.00131 -0.00001 -0.00054 0.00009 -0.00044 0.00087 D44 -1.81693 0.00002 0.00179 0.00157 0.00333 -1.81361 D45 0.25609 0.00002 0.00182 0.00128 0.00309 0.25918 D46 2.35486 0.00003 0.00220 0.00130 0.00347 2.35833 D47 -0.25540 -0.00007 -0.00038 -0.00310 -0.00347 -0.25887 D48 1.81643 -0.00002 -0.00122 -0.00192 -0.00311 1.81332 D49 -2.35541 -0.00002 -0.00071 -0.00224 -0.00295 -2.35836 D50 0.93724 -0.00001 0.00075 -0.00006 0.00069 0.93792 D51 3.09553 -0.00002 0.00045 0.00027 0.00071 3.09624 D52 -1.07296 -0.00001 0.00076 0.00025 0.00101 -1.07195 D53 -1.08566 0.00005 0.00174 -0.00078 0.00096 -1.08470 D54 1.07264 0.00005 0.00143 -0.00045 0.00098 1.07362 D55 -3.09585 0.00006 0.00175 -0.00046 0.00127 -3.09458 D56 -3.11148 -0.00002 0.00052 -0.00043 0.00009 -3.11139 D57 -0.95318 -0.00002 0.00021 -0.00010 0.00011 -0.95307 D58 1.16151 -0.00002 0.00053 -0.00012 0.00041 1.16192 D59 -0.42032 -0.00001 -0.00196 -0.00306 -0.00502 -0.42534 D60 1.64958 -0.00001 -0.00097 -0.00364 -0.00460 1.64498 D61 -2.42059 0.00006 -0.00168 -0.00265 -0.00433 -2.42492 D62 0.41991 0.00005 0.00138 0.00390 0.00527 0.42518 D63 -1.65221 0.00021 0.00156 0.00550 0.00714 -1.64507 D64 2.41969 -0.00002 0.00156 0.00345 0.00500 2.42469 D65 1.15794 0.00003 0.00078 -0.00096 -0.00018 1.15777 D66 -3.09382 0.00003 0.00056 -0.00083 -0.00026 -3.09408 D67 -0.95599 0.00005 0.00069 -0.00041 0.00029 -0.95570 D68 -3.09495 -0.00003 0.00061 -0.00119 -0.00057 -3.09553 D69 -1.06353 -0.00003 0.00039 -0.00105 -0.00066 -1.06419 D70 1.07430 -0.00002 0.00052 -0.00064 -0.00011 1.07419 D71 -0.99515 0.00000 0.00086 -0.00115 -0.00029 -0.99544 D72 1.03627 0.00000 0.00064 -0.00102 -0.00038 1.03589 D73 -3.10908 0.00002 0.00077 -0.00060 0.00017 -3.10891 D74 0.00012 0.00000 -0.00065 0.00050 -0.00015 -0.00003 D75 2.10260 -0.00001 -0.00074 0.00090 0.00015 2.10275 D76 -2.13411 0.00003 -0.00069 0.00107 0.00038 -2.13373 D77 -2.10289 0.00000 -0.00072 0.00095 0.00023 -2.10266 D78 -0.00042 -0.00001 -0.00081 0.00135 0.00053 0.00012 D79 2.04606 0.00003 -0.00076 0.00152 0.00076 2.04682 D80 2.13289 0.00001 -0.00081 0.00121 0.00040 2.13328 D81 -2.04782 0.00000 -0.00091 0.00161 0.00070 -2.04712 D82 -0.00134 0.00004 -0.00085 0.00178 0.00092 -0.00042 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.010947 0.001800 NO RMS Displacement 0.001909 0.001200 NO Predicted change in Energy=-4.070804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020807 -0.726082 -0.230050 2 6 0 -2.039767 -0.070205 0.407235 3 6 0 -2.220775 1.432015 0.468614 4 6 0 -3.584107 1.748054 1.142259 5 6 0 -4.724664 0.986092 0.401854 6 1 0 -1.167395 -0.510851 0.862419 7 1 0 -3.082049 -1.791569 -0.383284 8 8 0 -3.632750 1.262168 2.501338 9 8 0 -5.318428 0.135811 1.406819 10 6 0 -4.126163 0.158040 -0.768245 11 1 0 -4.919897 -0.425029 -1.273945 12 6 0 -3.467184 1.186827 -1.729324 13 1 0 -3.063667 0.655867 -2.609557 14 1 0 -4.223603 1.890593 -2.114797 15 6 0 -2.335955 1.943099 -0.994887 16 6 0 -4.433450 0.066355 2.540454 17 1 0 -3.785657 -0.817510 2.452546 18 1 0 -5.055328 0.118916 3.444346 19 1 0 -5.560443 1.629961 0.070185 20 1 0 -3.755278 2.836012 1.243044 21 1 0 -1.372621 1.786286 -1.512044 22 1 0 -2.518522 3.030485 -1.008297 23 1 0 -1.396037 1.931606 1.012468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341173 0.000000 3 C 2.405320 1.514330 0.000000 4 C 2.884768 2.496259 1.553174 0.000000 5 C 2.496792 2.885214 2.544162 1.558735 0.000000 6 H 2.162164 1.078144 2.244865 3.319858 3.886788 7 H 1.078190 2.162028 3.443693 3.886936 3.321149 8 O 3.433379 2.949251 2.480824 1.444142 2.382504 9 O 2.949789 3.433835 3.486520 2.382685 1.444122 10 C 1.514310 2.405596 2.604483 2.544011 1.553385 11 H 2.187897 3.353717 3.710847 3.513498 2.199473 12 C 2.471092 2.860513 2.538618 2.928248 2.482634 13 H 2.752031 3.267504 3.284511 3.942062 3.454932 14 H 3.441799 3.869692 3.300853 3.322302 2.720793 15 C 2.859812 2.471248 1.554449 2.482603 2.927913 16 C 3.209237 3.209204 3.324677 2.346155 2.346131 17 H 2.790999 2.791038 3.383076 2.887836 2.887915 18 H 4.284212 4.284088 4.314382 3.180909 3.180894 19 H 3.477187 3.924197 3.369170 2.251487 1.105938 20 H 3.924024 3.476730 2.219380 1.105943 2.251558 21 H 3.266806 2.752322 2.183548 3.455062 3.942018 22 H 3.869077 3.441979 2.196594 2.721212 3.321916 23 H 3.353660 2.188137 1.107050 2.199587 3.513773 6 7 8 9 10 6 H 0.000000 7 H 2.618763 0.000000 8 O 3.450743 4.236700 0.000000 9 O 4.236227 3.452629 2.303944 0.000000 10 C 3.443950 2.244848 3.486075 2.480502 0.000000 11 H 4.318877 2.457315 4.330836 2.767646 1.107121 12 C 3.858532 3.291048 4.234570 3.790400 1.554454 13 H 4.124524 3.308561 5.178098 4.635265 2.183383 14 H 4.896035 4.226062 4.696033 4.084077 2.196460 15 C 3.291959 3.857261 3.790638 4.234339 2.538236 16 C 3.717000 3.718388 1.439660 1.439839 3.324202 17 H 3.078610 3.079901 2.085863 2.086086 3.382475 18 H 4.709456 4.711107 2.054268 2.054513 4.314023 19 H 4.950715 4.249110 3.124383 2.019318 2.219612 20 H 4.247765 4.951029 2.018738 3.124315 3.369625 21 H 3.310141 4.122777 4.635743 5.178148 3.284267 22 H 4.226841 4.894937 4.084848 4.695891 3.300466 23 H 2.457720 4.318888 2.769073 4.331921 3.710803 11 12 13 14 15 11 H 0.000000 12 C 2.217166 0.000000 13 H 2.529385 1.104335 0.000000 14 H 2.560071 1.102745 1.764877 0.000000 15 C 3.516057 1.546293 2.189449 2.195488 0.000000 16 C 3.876561 4.518864 5.361571 5.004323 4.518882 17 H 3.915007 4.648315 5.321372 5.327875 4.648376 18 H 4.751472 5.516293 6.395684 5.893613 5.516287 19 H 2.537709 2.795771 3.789956 2.574726 3.410242 20 H 4.280883 3.411419 4.480390 3.519693 2.796445 21 H 4.186857 2.189464 2.311280 2.915869 1.104561 22 H 4.216367 2.195203 2.915481 2.330450 1.102687 23 H 4.816534 3.515930 4.186593 4.216230 2.216541 16 17 18 19 20 16 C 0.000000 17 H 1.099355 0.000000 18 H 1.098414 1.863498 0.000000 19 H 3.133242 3.849107 3.731402 0.000000 20 H 3.132761 3.848642 3.730747 2.467544 0.000000 21 H 5.361863 5.321698 6.395956 4.479479 3.790711 22 H 5.004663 5.328239 5.893950 3.518220 2.576028 23 H 3.878116 3.916854 4.752924 4.280322 2.537151 21 22 23 21 H 0.000000 22 H 1.764903 0.000000 23 H 2.528799 2.559491 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600591 -0.669511 1.469860 2 6 0 0.600320 0.671662 1.469176 3 6 0 0.724082 1.302384 0.098019 4 6 0 -0.427711 0.779092 -0.803030 5 6 0 -0.427738 -0.779643 -0.802667 6 1 0 0.520847 1.311009 2.333649 7 1 0 0.522958 -1.307752 2.335374 8 8 0 -1.722602 1.151693 -0.283445 9 8 0 -1.722469 -1.152251 -0.282741 10 6 0 0.723814 -1.302099 0.099537 11 1 0 0.706313 -2.408112 0.145857 12 6 0 2.040489 -0.773693 -0.535667 13 1 0 2.901504 -1.155978 0.040586 14 1 0 2.156887 -1.166498 -1.559485 15 6 0 2.040534 0.772599 -0.536483 16 6 0 -2.325685 -0.000013 0.335009 17 1 0 -2.108208 0.000418 1.412638 18 1 0 -3.388827 -0.000053 0.058889 19 1 0 -0.404670 -1.234233 -1.810592 20 1 0 -0.405500 1.233311 -1.811149 21 1 0 2.901882 1.155302 0.039427 22 1 0 2.157391 1.163952 -1.560742 23 1 0 0.707823 2.408421 0.142505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273901 1.1690133 1.0615884 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 388.0280276420 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000109 0.000140 -0.000140 Ang= -0.03 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) = -0.114056725671 A.U. after 9 cycles NFock= 8 Conv=0.97D-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 -0.000151718 -0.000199621 -0.000079310 2 6 0.000146866 0.000101298 0.000168484 3 6 0.000048960 0.000037473 -0.000033911 4 6 -0.000076583 -0.000034272 0.000036148 5 6 0.000158844 -0.000097241 0.000001974 6 1 0.000052720 0.000005893 -0.000034615 7 1 -0.000031312 -0.000013816 0.000000301 8 8 0.000089853 0.000129668 0.000041940 9 8 -0.000082774 0.000040014 -0.000033002 10 6 -0.000068754 0.000015233 -0.000056224 11 1 0.000002097 -0.000008641 -0.000026706 12 6 -0.000143789 -0.000039653 0.000018715 13 1 0.000005137 -0.000029586 -0.000061705 14 1 0.000001792 0.000004918 -0.000014204 15 6 0.000091540 0.000077583 -0.000019239 16 6 0.000017056 -0.000237398 0.000133201 17 1 -0.000080557 0.000125531 -0.000042720 18 1 0.000030633 0.000031105 -0.000103855 19 1 -0.000039074 -0.000009141 0.000002919 20 1 -0.000005883 0.000058744 -0.000018845 21 1 -0.000018015 0.000015893 0.000039113 22 1 0.000013179 0.000039238 0.000022173 23 1 0.000039782 -0.000013218 0.000059367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237398 RMS 0.000075772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000282114 RMS 0.000037913 Search for a local minimum. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 DE= -3.10D-06 DEPred=-4.07D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 5.0454D+00 5.6925D-02 Trust test= 7.60D-01 RLast= 1.90D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00329 0.00504 0.00719 0.00909 0.01190 Eigenvalues --- 0.01926 0.02116 0.02933 0.03419 0.03492 Eigenvalues --- 0.04006 0.04293 0.04603 0.04746 0.04930 Eigenvalues --- 0.05114 0.05217 0.05930 0.06515 0.07035 Eigenvalues --- 0.07126 0.07620 0.07703 0.07917 0.07991 Eigenvalues --- 0.08303 0.08569 0.09075 0.09565 0.09864 Eigenvalues --- 0.10535 0.11245 0.12466 0.15709 0.15934 Eigenvalues --- 0.16743 0.18306 0.19760 0.22442 0.24725 Eigenvalues --- 0.25590 0.26556 0.27586 0.28279 0.29011 Eigenvalues --- 0.29770 0.31431 0.31493 0.32669 0.34381 Eigenvalues --- 0.35888 0.36591 0.37050 0.37155 0.37232 Eigenvalues --- 0.37258 0.37272 0.37432 0.38015 0.39010 Eigenvalues --- 0.43565 0.50504 0.73405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-3.82802962D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96550 0.03719 -0.02373 0.01597 0.00507 Iteration 1 RMS(Cart)= 0.00045538 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53445 0.00028 0.00005 0.00016 0.00021 2.53466 R2 2.03748 0.00002 0.00000 0.00000 0.00000 2.03748 R3 2.86163 0.00006 -0.00001 0.00016 0.00015 2.86178 R4 2.86167 0.00005 -0.00002 0.00014 0.00012 2.86179 R5 2.03740 0.00003 0.00001 0.00001 0.00002 2.03742 R6 2.93507 0.00005 0.00012 0.00010 0.00022 2.93529 R7 2.93748 0.00004 -0.00008 0.00001 -0.00007 2.93741 R8 2.09202 0.00005 -0.00003 0.00013 0.00010 2.09212 R9 2.94558 0.00006 -0.00003 0.00011 0.00008 2.94567 R10 2.72903 0.00000 -0.00007 0.00011 0.00004 2.72907 R11 2.08993 0.00006 -0.00002 0.00013 0.00011 2.09004 R12 2.72900 -0.00002 -0.00005 0.00002 -0.00003 2.72897 R13 2.93547 0.00000 -0.00003 0.00000 -0.00003 2.93544 R14 2.08992 0.00002 0.00002 0.00018 0.00020 2.09012 R15 2.72056 0.00010 0.00011 0.00033 0.00043 2.72100 R16 2.72090 0.00002 0.00003 -0.00002 0.00001 2.72091 R17 2.09216 0.00002 -0.00001 0.00004 0.00003 2.09219 R18 2.93749 0.00001 -0.00004 0.00015 0.00011 2.93760 R19 2.08689 0.00007 0.00000 0.00017 0.00018 2.08707 R20 2.08389 0.00001 0.00000 0.00000 0.00001 2.08389 R21 2.92207 0.00017 0.00000 0.00067 0.00067 2.92274 R22 2.08732 -0.00004 0.00000 -0.00009 -0.00010 2.08722 R23 2.08378 0.00004 0.00000 0.00011 0.00010 2.08388 R24 2.07748 -0.00014 -0.00010 -0.00024 -0.00034 2.07714 R25 2.07570 -0.00010 -0.00006 -0.00031 -0.00037 2.07533 A1 2.20477 0.00004 0.00000 0.00013 0.00013 2.20490 A2 2.00126 -0.00004 -0.00002 -0.00005 -0.00007 2.00119 A3 2.07715 -0.00001 0.00002 -0.00008 -0.00006 2.07709 A4 2.00088 -0.00001 0.00002 0.00012 0.00015 2.00103 A5 2.20510 0.00002 -0.00002 0.00000 -0.00002 2.20507 A6 2.07721 -0.00001 -0.00001 -0.00012 -0.00012 2.07708 A7 1.90112 0.00000 -0.00003 0.00011 0.00008 1.90120 A8 1.87219 0.00003 0.00003 0.00014 0.00017 1.87236 A9 1.95901 -0.00002 0.00002 -0.00025 -0.00023 1.95878 A10 1.85085 -0.00004 -0.00004 -0.00020 -0.00025 1.85060 A11 1.92733 0.00002 -0.00009 0.00010 0.00001 1.92734 A12 1.94910 0.00001 0.00011 0.00011 0.00022 1.94932 A13 1.91431 0.00000 0.00000 -0.00009 -0.00009 1.91421 A14 1.94903 -0.00001 -0.00014 0.00017 0.00003 1.94906 A15 1.95579 -0.00001 -0.00006 -0.00006 -0.00012 1.95567 A16 1.83165 0.00002 0.00012 0.00002 0.00014 1.83180 A17 1.99426 0.00000 0.00001 -0.00003 -0.00002 1.99424 A18 1.81317 0.00000 0.00008 0.00001 0.00009 1.81326 A19 1.83187 0.00001 0.00005 -0.00016 -0.00011 1.83176 A20 1.91395 0.00005 0.00002 0.00021 0.00023 1.91417 A21 1.99416 -0.00002 0.00002 -0.00003 -0.00002 1.99414 A22 1.94846 0.00000 -0.00003 0.00045 0.00042 1.94887 A23 1.81395 -0.00002 0.00002 -0.00030 -0.00028 1.81367 A24 1.95586 -0.00003 -0.00007 -0.00016 -0.00023 1.95563 A25 1.90051 -0.00004 0.00000 -0.00023 -0.00022 1.90029 A26 1.90032 -0.00001 0.00008 -0.00009 -0.00001 1.90032 A27 1.90154 -0.00001 -0.00005 -0.00023 -0.00028 1.90126 A28 1.95862 -0.00002 0.00001 0.00003 0.00004 1.95867 A29 1.87203 0.00004 0.00006 0.00018 0.00024 1.87227 A30 1.92685 0.00003 0.00007 0.00014 0.00021 1.92706 A31 1.85069 -0.00005 -0.00002 -0.00012 -0.00014 1.85055 A32 1.94989 -0.00001 -0.00007 -0.00002 -0.00009 1.94980 A33 1.90657 -0.00001 -0.00002 0.00001 -0.00001 1.90656 A34 1.92592 0.00000 -0.00001 0.00006 0.00005 1.92597 A35 1.91789 0.00001 0.00003 0.00004 0.00008 1.91797 A36 1.85340 -0.00001 0.00001 -0.00018 -0.00017 1.85323 A37 1.92455 0.00001 0.00001 0.00010 0.00011 1.92466 A38 1.93447 -0.00001 -0.00002 -0.00004 -0.00006 1.93441 A39 1.91833 0.00000 -0.00001 -0.00013 -0.00014 1.91819 A40 1.90658 -0.00001 0.00000 -0.00012 -0.00012 1.90646 A41 1.92617 -0.00002 0.00002 -0.00019 -0.00017 1.92600 A42 1.92434 0.00002 0.00000 0.00022 0.00022 1.92455 A43 1.93414 0.00002 0.00001 0.00023 0.00024 1.93438 A44 1.85324 0.00000 -0.00002 -0.00001 -0.00003 1.85321 A45 1.85499 0.00002 0.00016 -0.00028 -0.00011 1.85488 A46 1.91549 0.00001 -0.00015 0.00018 0.00004 1.91553 A47 1.87286 -0.00002 0.00003 -0.00019 -0.00016 1.87270 A48 1.91559 -0.00003 -0.00001 -0.00007 -0.00008 1.91551 A49 1.87299 -0.00003 -0.00007 -0.00018 -0.00026 1.87273 A50 2.02404 0.00005 0.00005 0.00047 0.00052 2.02456 D1 3.14110 0.00000 -0.00014 0.00075 0.00062 -3.14147 D2 -0.00186 0.00002 0.00038 0.00131 0.00169 -0.00017 D3 -0.00056 0.00001 -0.00014 0.00110 0.00096 0.00040 D4 3.13967 0.00002 0.00037 0.00166 0.00204 -3.14148 D5 -0.98904 0.00001 0.00002 -0.00066 -0.00064 -0.98968 D6 -3.12836 -0.00001 -0.00004 -0.00069 -0.00074 -3.12910 D7 1.00700 -0.00002 0.00000 -0.00082 -0.00082 1.00618 D8 2.15249 0.00002 0.00002 -0.00033 -0.00032 2.15217 D9 0.01317 0.00000 -0.00005 -0.00037 -0.00042 0.01275 D10 -2.13466 -0.00002 0.00000 -0.00049 -0.00050 -2.13516 D11 0.99007 -0.00002 0.00006 -0.00076 -0.00071 0.98936 D12 -1.00602 0.00001 0.00011 -0.00065 -0.00055 -1.00657 D13 3.12996 -0.00001 -0.00007 -0.00073 -0.00079 3.12917 D14 -2.15027 -0.00003 -0.00042 -0.00128 -0.00170 -2.15196 D15 2.13683 0.00000 -0.00037 -0.00117 -0.00153 2.13529 D16 -0.01037 -0.00002 -0.00054 -0.00124 -0.00178 -0.01215 D17 -0.93910 0.00000 0.00016 -0.00001 0.00015 -0.93895 D18 1.08382 0.00002 0.00022 0.00007 0.00029 1.08411 D19 3.10985 0.00000 0.00019 0.00016 0.00035 3.11020 D20 1.07083 0.00001 0.00015 0.00010 0.00026 1.07109 D21 3.09376 0.00003 0.00021 0.00018 0.00039 3.09415 D22 -1.16340 0.00002 0.00019 0.00026 0.00045 -1.16295 D23 -3.09794 0.00001 0.00021 0.00017 0.00038 -3.09756 D24 -1.07502 0.00003 0.00027 0.00024 0.00051 -1.07451 D25 0.95101 0.00001 0.00024 0.00033 0.00057 0.95159 D26 0.95570 0.00000 0.00009 -0.00056 -0.00046 0.95524 D27 -1.15778 -0.00001 0.00010 -0.00067 -0.00057 -1.15835 D28 3.09412 0.00001 0.00012 -0.00048 -0.00037 3.09375 D29 -1.07386 0.00000 0.00014 -0.00065 -0.00051 -1.07437 D30 3.09584 -0.00001 0.00014 -0.00076 -0.00062 3.09523 D31 1.06456 0.00001 0.00016 -0.00058 -0.00042 1.06414 D32 3.10900 0.00000 0.00021 -0.00070 -0.00049 3.10851 D33 0.99552 -0.00001 0.00022 -0.00082 -0.00060 0.99492 D34 -1.03576 0.00001 0.00023 -0.00063 -0.00040 -1.03616 D35 2.09586 0.00002 -0.00024 0.00083 0.00059 2.09645 D36 0.00058 -0.00001 -0.00024 0.00028 0.00004 0.00063 D37 -2.21183 0.00000 -0.00018 0.00035 0.00018 -2.21166 D38 -0.00016 0.00002 -0.00013 0.00066 0.00053 0.00037 D39 -2.09544 -0.00001 -0.00014 0.00012 -0.00002 -2.09546 D40 1.97533 -0.00001 -0.00007 0.00018 0.00011 1.97544 D41 -1.97462 0.00001 -0.00031 0.00065 0.00034 -1.97429 D42 2.21328 -0.00002 -0.00031 0.00010 -0.00021 2.21307 D43 0.00087 -0.00002 -0.00025 0.00017 -0.00008 0.00079 D44 -1.81361 -0.00002 -0.00041 0.00032 -0.00009 -1.81370 D45 0.25918 -0.00001 -0.00042 0.00032 -0.00010 0.25908 D46 2.35833 0.00000 -0.00032 0.00030 -0.00002 2.35831 D47 -0.25887 -0.00003 0.00063 -0.00146 -0.00083 -0.25970 D48 1.81332 0.00004 0.00066 -0.00107 -0.00041 1.81291 D49 -2.35836 -0.00001 0.00058 -0.00121 -0.00063 -2.35899 D50 0.93792 0.00002 0.00020 -0.00009 0.00011 0.93803 D51 3.09624 0.00002 0.00023 -0.00011 0.00011 3.09636 D52 -1.07195 0.00000 0.00016 -0.00013 0.00004 -1.07191 D53 -1.08470 -0.00002 0.00015 -0.00029 -0.00014 -1.08485 D54 1.07362 -0.00002 0.00017 -0.00031 -0.00014 1.07348 D55 -3.09458 -0.00004 0.00011 -0.00032 -0.00021 -3.09479 D56 -3.11139 0.00002 0.00018 -0.00009 0.00009 -3.11131 D57 -0.95307 0.00002 0.00021 -0.00012 0.00009 -0.95298 D58 1.16192 0.00000 0.00014 -0.00013 0.00001 1.16193 D59 -0.42534 -0.00001 0.00082 -0.00119 -0.00037 -0.42571 D60 1.64498 -0.00003 0.00082 -0.00134 -0.00051 1.64447 D61 -2.42492 0.00003 0.00081 -0.00076 0.00005 -2.42487 D62 0.42518 0.00003 -0.00090 0.00169 0.00080 0.42598 D63 -1.64507 0.00002 -0.00081 0.00167 0.00086 -1.64421 D64 2.42469 0.00000 -0.00082 0.00126 0.00044 2.42513 D65 1.15777 0.00001 0.00020 -0.00016 0.00004 1.15780 D66 -3.09408 0.00000 0.00018 -0.00033 -0.00015 -3.09423 D67 -0.95570 0.00000 0.00017 -0.00031 -0.00014 -0.95584 D68 -3.09553 0.00000 0.00016 -0.00040 -0.00024 -3.09576 D69 -1.06419 -0.00001 0.00015 -0.00058 -0.00043 -1.06462 D70 1.07419 -0.00001 0.00014 -0.00056 -0.00042 1.07377 D71 -0.99544 0.00001 0.00019 -0.00031 -0.00012 -0.99557 D72 1.03589 -0.00001 0.00017 -0.00049 -0.00031 1.03558 D73 -3.10891 -0.00001 0.00016 -0.00047 -0.00030 -3.10921 D74 -0.00003 0.00000 -0.00021 0.00076 0.00055 0.00051 D75 2.10275 -0.00001 -0.00022 0.00067 0.00045 2.10320 D76 -2.13373 0.00001 -0.00023 0.00093 0.00070 -2.13304 D77 -2.10266 0.00000 -0.00021 0.00065 0.00044 -2.10223 D78 0.00012 -0.00001 -0.00022 0.00056 0.00034 0.00046 D79 2.04682 0.00000 -0.00024 0.00083 0.00059 2.04741 D80 2.13328 0.00000 -0.00022 0.00083 0.00062 2.13390 D81 -2.04712 0.00000 -0.00022 0.00074 0.00052 -2.04660 D82 -0.00042 0.00001 -0.00024 0.00101 0.00077 0.00035 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002952 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-4.587595D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021029 -0.726425 -0.229649 2 6 0 -2.039593 -0.070335 0.407044 3 6 0 -2.220612 1.431937 0.468643 4 6 0 -3.584045 1.748018 1.142323 5 6 0 -4.724537 0.985969 0.401813 6 1 0 -1.166390 -0.510779 0.860857 7 1 0 -3.082595 -1.791956 -0.382441 8 8 0 -3.632669 1.262324 2.501490 9 8 0 -5.318754 0.136330 1.407031 10 6 0 -4.126220 0.157782 -0.768263 11 1 0 -4.919929 -0.425243 -1.274091 12 6 0 -3.467194 1.186629 -1.729339 13 1 0 -3.063503 0.655618 -2.609580 14 1 0 -4.223630 1.890225 -2.115101 15 6 0 -2.336002 1.943439 -0.994657 16 6 0 -4.433593 0.066380 2.540500 17 1 0 -3.786047 -0.817396 2.452109 18 1 0 -5.055402 0.119132 3.444188 19 1 0 -5.560310 1.629897 0.069895 20 1 0 -3.755194 2.836061 1.242855 21 1 0 -1.372558 1.787272 -1.511695 22 1 0 -2.518952 3.030824 -1.007523 23 1 0 -1.395787 1.931239 1.012742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341286 0.000000 3 C 2.405578 1.514393 0.000000 4 C 2.884815 2.496473 1.553288 0.000000 5 C 2.496592 2.885261 2.544208 1.558780 0.000000 6 H 2.162266 1.078156 2.244852 3.320609 3.887336 7 H 1.078190 2.162202 3.443958 3.886872 3.320827 8 O 3.433416 2.949674 2.480956 1.444160 2.382686 9 O 2.950018 3.434470 3.486783 2.382609 1.444107 10 C 1.514389 2.405701 2.604755 2.544237 1.553369 11 H 2.188011 3.353880 3.711139 3.513787 2.199625 12 C 2.471418 2.860443 2.538753 2.928353 2.482535 13 H 2.752438 3.267326 3.284599 3.942217 3.454946 14 H 3.442097 3.869758 3.301187 3.322664 2.720927 15 C 2.860537 2.471419 1.554411 2.482435 2.927794 16 C 3.208987 3.209605 3.324850 2.346175 2.346118 17 H 2.790225 2.791146 3.382932 2.887507 2.887318 18 H 4.283774 4.284303 4.314321 3.180683 3.180712 19 H 3.477057 3.924272 3.369240 2.251594 1.106043 20 H 3.924101 3.476925 2.219439 1.106000 2.251626 21 H 3.267992 2.752671 2.183391 3.454856 3.942000 22 H 3.869637 3.442089 2.196477 2.720634 3.321485 23 H 3.353822 2.188071 1.107105 2.199735 3.513878 6 7 8 9 10 6 H 0.000000 7 H 2.618978 0.000000 8 O 3.452260 4.236540 0.000000 9 O 4.237827 3.452666 2.304037 0.000000 10 C 3.444067 2.244881 3.486387 2.480827 0.000000 11 H 4.319071 2.457385 4.331274 2.768183 1.107138 12 C 3.857980 3.291507 4.234740 3.790543 1.554512 13 H 4.123524 3.309249 5.178328 4.635620 2.183495 14 H 4.895698 4.226408 4.696425 4.084220 2.196547 15 C 3.291521 3.858159 3.790555 4.234449 2.538642 16 C 3.718727 3.717821 1.439890 1.439845 3.324266 17 H 3.080373 3.078845 2.085953 2.085899 3.381936 18 H 4.711136 4.710342 2.054200 2.054181 4.313887 19 H 4.951227 4.248854 3.124670 2.019164 2.219515 20 H 4.248431 4.951012 2.018867 3.124136 3.369783 21 H 3.309463 4.124356 4.635659 5.178517 3.284902 22 H 4.226490 4.895674 4.084254 4.695430 3.300746 23 H 2.457467 4.319032 2.769018 4.332070 3.711117 11 12 13 14 15 11 H 0.000000 12 C 2.217165 0.000000 13 H 2.529448 1.104429 0.000000 14 H 2.559984 1.102748 1.764839 0.000000 15 C 3.516450 1.546647 2.189913 2.195761 0.000000 16 C 3.876766 4.518894 5.361685 5.004509 4.518912 17 H 3.914593 4.647827 5.320952 5.327485 4.648122 18 H 4.751511 5.516098 6.395591 5.893582 5.516029 19 H 2.537712 2.795508 3.789835 2.574625 3.409948 20 H 4.281090 3.411379 4.480405 3.519930 2.795950 21 H 4.187544 2.189896 2.311988 2.916044 1.104510 22 H 4.216651 2.195732 2.916286 2.331013 1.102743 23 H 4.816865 3.516273 4.186848 4.216844 2.216709 16 17 18 19 20 16 C 0.000000 17 H 1.099177 0.000000 18 H 1.098218 1.863483 0.000000 19 H 3.133363 3.848662 3.731380 0.000000 20 H 3.132928 3.848506 3.730699 2.467613 0.000000 21 H 5.362060 5.321745 6.395844 4.479226 3.790048 22 H 5.004222 5.327606 5.893154 3.517568 2.574962 23 H 3.878145 3.916646 4.752730 4.280539 2.537411 21 22 23 21 H 0.000000 22 H 1.764889 0.000000 23 H 2.528645 2.559698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600251 -0.669930 1.469926 2 6 0 0.600786 0.671356 1.469413 3 6 0 0.724257 1.302405 0.098313 4 6 0 -0.427722 0.779276 -0.802789 5 6 0 -0.427726 -0.779504 -0.802568 6 1 0 0.523041 1.310629 2.334114 7 1 0 0.522129 -1.308349 2.335264 8 8 0 -1.722578 1.152016 -0.283163 9 8 0 -1.722741 -1.152021 -0.283328 10 6 0 0.723761 -1.302350 0.099465 11 1 0 0.706336 -2.408389 0.145579 12 6 0 2.040430 -0.773851 -0.535815 13 1 0 2.901558 -1.156171 0.040425 14 1 0 2.156922 -1.166735 -1.559594 15 6 0 2.040418 0.772796 -0.536847 16 6 0 -2.325691 -0.000032 0.335159 17 1 0 -2.107783 -0.000146 1.412520 18 1 0 -3.388620 0.000073 0.058997 19 1 0 -0.404551 -1.234025 -1.810637 20 1 0 -0.405341 1.233588 -1.810924 21 1 0 2.901902 1.155816 0.038552 22 1 0 2.156545 1.164277 -1.561199 23 1 0 0.707836 2.408474 0.143286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270306 1.1689539 1.0615201 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 388.0171370360 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 -0.000027 0.000038 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) = -0.114057232234 A.U. after 8 cycles NFock= 7 Conv=0.82D-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 -0.000054795 -0.000064290 -0.000089916 2 6 0.000057159 0.000071197 0.000053944 3 6 -0.000005729 -0.000007450 0.000003976 4 6 -0.000021496 -0.000049694 0.000012143 5 6 0.000083201 -0.000020737 0.000010915 6 1 0.000012132 -0.000002352 0.000009545 7 1 -0.000015482 -0.000002214 -0.000000316 8 8 0.000022090 0.000031874 -0.000021251 9 8 -0.000057756 0.000018555 -0.000055673 10 6 -0.000007634 0.000030068 0.000026311 11 1 0.000012147 0.000000178 -0.000009828 12 6 0.000000527 0.000014019 0.000074109 13 1 0.000010202 0.000000835 0.000001106 14 1 0.000013431 0.000003361 0.000005851 15 6 -0.000026651 -0.000023168 -0.000070740 16 6 0.000044405 -0.000076163 0.000052361 17 1 -0.000027328 0.000070708 -0.000022894 18 1 -0.000002668 0.000013146 -0.000011893 19 1 -0.000003834 -0.000016649 0.000014923 20 1 -0.000005500 0.000023130 -0.000012380 21 1 -0.000029455 0.000002136 0.000002508 22 1 -0.000007843 -0.000005319 -0.000007742 23 1 0.000010876 -0.000011172 0.000034942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089916 RMS 0.000034336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099720 RMS 0.000016586 Search for a local minimum. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 29 30 31 32 33 34 35 DE= -5.07D-07 DEPred=-4.59D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.86D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00347 0.00507 0.00687 0.00950 0.01179 Eigenvalues --- 0.01925 0.02138 0.02902 0.03108 0.03455 Eigenvalues --- 0.04008 0.04297 0.04599 0.04729 0.04930 Eigenvalues --- 0.05116 0.05219 0.05661 0.06464 0.06976 Eigenvalues --- 0.07076 0.07629 0.07696 0.07914 0.07991 Eigenvalues --- 0.08306 0.08499 0.09052 0.09529 0.09963 Eigenvalues --- 0.10573 0.11312 0.12433 0.15643 0.15912 Eigenvalues --- 0.16709 0.18306 0.20140 0.23969 0.25077 Eigenvalues --- 0.25838 0.27163 0.27494 0.28878 0.29325 Eigenvalues --- 0.29715 0.31349 0.31489 0.32092 0.34571 Eigenvalues --- 0.35858 0.36326 0.36926 0.37081 0.37236 Eigenvalues --- 0.37244 0.37275 0.37445 0.38042 0.40291 Eigenvalues --- 0.43955 0.50442 0.68080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-8.99587368D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03793 -0.00017 -0.03141 -0.02233 0.01597 Iteration 1 RMS(Cart)= 0.00024691 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53466 0.00010 0.00000 0.00017 0.00018 2.53484 R2 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03748 R3 2.86178 -0.00001 0.00000 -0.00001 -0.00001 2.86177 R4 2.86179 -0.00001 -0.00003 0.00000 -0.00003 2.86176 R5 2.03742 0.00001 0.00000 0.00003 0.00004 2.03746 R6 2.93529 -0.00001 0.00010 -0.00008 0.00002 2.93531 R7 2.93741 0.00003 -0.00005 0.00012 0.00007 2.93748 R8 2.09212 0.00002 -0.00002 0.00008 0.00006 2.09219 R9 2.94567 -0.00002 -0.00005 -0.00008 -0.00013 2.94554 R10 2.72907 -0.00004 -0.00002 -0.00005 -0.00008 2.72899 R11 2.09004 0.00002 -0.00002 0.00009 0.00008 2.09011 R12 2.72897 -0.00003 -0.00002 -0.00005 -0.00007 2.72890 R13 2.93544 -0.00003 0.00000 -0.00011 -0.00011 2.93533 R14 2.09012 -0.00001 0.00006 0.00001 0.00006 2.09018 R15 2.72100 0.00001 0.00008 0.00012 0.00019 2.72119 R16 2.72091 0.00003 -0.00004 0.00014 0.00010 2.72101 R17 2.09219 0.00000 0.00000 -0.00001 -0.00001 2.09218 R18 2.93760 -0.00004 -0.00003 -0.00009 -0.00012 2.93748 R19 2.08707 0.00000 0.00001 0.00004 0.00005 2.08712 R20 2.08389 -0.00001 0.00000 -0.00004 -0.00003 2.08386 R21 2.92274 -0.00007 0.00004 -0.00025 -0.00021 2.92253 R22 2.08722 -0.00003 -0.00001 -0.00010 -0.00011 2.08711 R23 2.08388 0.00000 0.00000 0.00001 0.00001 2.08389 R24 2.07714 -0.00007 -0.00001 -0.00025 -0.00026 2.07688 R25 2.07533 -0.00001 -0.00009 -0.00011 -0.00020 2.07513 A1 2.20490 0.00002 0.00000 0.00013 0.00013 2.20503 A2 2.00119 -0.00002 0.00000 -0.00010 -0.00010 2.00109 A3 2.07709 0.00000 0.00001 -0.00004 -0.00003 2.07706 A4 2.00103 -0.00001 0.00003 0.00001 0.00004 2.00106 A5 2.20507 0.00001 -0.00001 0.00001 0.00000 2.20508 A6 2.07708 0.00000 -0.00002 -0.00002 -0.00004 2.07704 A7 1.90120 0.00002 -0.00005 0.00014 0.00009 1.90129 A8 1.87236 0.00000 0.00006 -0.00002 0.00004 1.87240 A9 1.95878 -0.00001 0.00000 -0.00014 -0.00014 1.95864 A10 1.85060 -0.00003 -0.00005 -0.00014 -0.00019 1.85041 A11 1.92734 0.00000 -0.00002 -0.00003 -0.00005 1.92729 A12 1.94932 0.00002 0.00006 0.00019 0.00026 1.94958 A13 1.91421 0.00000 -0.00001 -0.00003 -0.00004 1.91418 A14 1.94906 -0.00001 -0.00007 0.00011 0.00004 1.94910 A15 1.95567 0.00000 -0.00003 -0.00001 -0.00004 1.95563 A16 1.83180 0.00001 0.00004 -0.00001 0.00003 1.83183 A17 1.99424 0.00000 0.00002 -0.00006 -0.00004 1.99420 A18 1.81326 0.00000 0.00005 0.00001 0.00006 1.81332 A19 1.83176 0.00002 -0.00002 0.00010 0.00008 1.83184 A20 1.91417 0.00001 0.00003 0.00006 0.00009 1.91427 A21 1.99414 -0.00001 -0.00001 -0.00006 -0.00007 1.99408 A22 1.94887 0.00000 0.00007 0.00019 0.00026 1.94914 A23 1.81367 -0.00001 0.00002 -0.00024 -0.00022 1.81345 A24 1.95563 0.00000 -0.00008 -0.00006 -0.00013 1.95550 A25 1.90029 -0.00001 -0.00001 -0.00010 -0.00011 1.90018 A26 1.90032 -0.00003 0.00007 -0.00018 -0.00011 1.90021 A27 1.90126 0.00002 -0.00002 0.00010 0.00009 1.90135 A28 1.95867 -0.00001 0.00001 -0.00004 -0.00003 1.95864 A29 1.87227 0.00001 0.00000 -0.00001 -0.00001 1.87227 A30 1.92706 0.00001 0.00005 0.00009 0.00014 1.92720 A31 1.85055 -0.00002 -0.00001 -0.00010 -0.00011 1.85044 A32 1.94980 0.00000 -0.00004 -0.00004 -0.00008 1.94972 A33 1.90656 -0.00001 -0.00003 0.00001 -0.00002 1.90654 A34 1.92597 0.00000 0.00001 0.00010 0.00011 1.92608 A35 1.91797 0.00003 0.00001 0.00010 0.00011 1.91809 A36 1.85323 0.00001 0.00000 0.00000 0.00000 1.85322 A37 1.92466 -0.00001 -0.00001 -0.00011 -0.00011 1.92455 A38 1.93441 -0.00002 0.00002 -0.00011 -0.00009 1.93433 A39 1.91819 0.00000 0.00000 -0.00004 -0.00003 1.91816 A40 1.90646 0.00001 0.00000 0.00009 0.00009 1.90655 A41 1.92600 0.00001 -0.00003 0.00000 -0.00003 1.92597 A42 1.92455 0.00000 0.00003 -0.00003 0.00000 1.92456 A43 1.93438 -0.00001 0.00001 -0.00008 -0.00007 1.93432 A44 1.85321 0.00000 -0.00001 0.00005 0.00004 1.85325 A45 1.85488 0.00001 -0.00003 -0.00004 -0.00007 1.85481 A46 1.91553 -0.00001 -0.00016 -0.00012 -0.00028 1.91524 A47 1.87270 0.00000 0.00005 -0.00003 0.00002 1.87272 A48 1.91551 -0.00001 0.00007 -0.00013 -0.00006 1.91545 A49 1.87273 -0.00001 -0.00006 -0.00010 -0.00017 1.87256 A50 2.02456 0.00003 0.00013 0.00039 0.00052 2.02508 D1 -3.14147 0.00000 -0.00012 0.00024 0.00011 -3.14135 D2 -0.00017 0.00000 0.00034 -0.00019 0.00015 -0.00002 D3 0.00040 -0.00001 -0.00028 -0.00014 -0.00043 -0.00002 D4 -3.14148 0.00000 0.00018 -0.00057 -0.00039 3.14131 D5 -0.98968 0.00001 0.00017 0.00016 0.00033 -0.98935 D6 -3.12910 0.00000 0.00010 0.00001 0.00011 -3.12899 D7 1.00618 0.00000 0.00014 0.00009 0.00023 1.00641 D8 2.15217 0.00001 0.00002 -0.00019 -0.00017 2.15200 D9 0.01275 -0.00001 -0.00004 -0.00035 -0.00039 0.01236 D10 -2.13516 -0.00001 0.00000 -0.00026 -0.00027 -2.13542 D11 0.98936 0.00000 0.00017 -0.00001 0.00016 0.98952 D12 -1.00657 0.00002 0.00022 0.00010 0.00032 -1.00625 D13 3.12917 0.00000 0.00010 -0.00004 0.00006 3.12923 D14 -2.15196 -0.00001 -0.00026 0.00039 0.00012 -2.15184 D15 2.13529 0.00001 -0.00021 0.00050 0.00029 2.13558 D16 -0.01215 -0.00001 -0.00033 0.00036 0.00003 -0.01213 D17 -0.93895 0.00000 0.00011 0.00021 0.00032 -0.93863 D18 1.08411 0.00001 0.00012 0.00025 0.00036 1.08447 D19 3.11020 0.00000 0.00011 0.00033 0.00044 3.11064 D20 1.07109 -0.00001 0.00013 0.00018 0.00031 1.07140 D21 3.09415 0.00001 0.00013 0.00022 0.00035 3.09450 D22 -1.16295 0.00000 0.00013 0.00030 0.00042 -1.16252 D23 -3.09756 0.00000 0.00016 0.00031 0.00047 -3.09709 D24 -1.07451 0.00002 0.00017 0.00035 0.00051 -1.07399 D25 0.95159 0.00001 0.00016 0.00043 0.00059 0.95217 D26 0.95524 0.00001 0.00002 0.00006 0.00009 0.95532 D27 -1.15835 0.00001 -0.00002 0.00006 0.00004 -1.15831 D28 3.09375 0.00000 0.00002 -0.00006 -0.00004 3.09371 D29 -1.07437 0.00000 0.00008 -0.00002 0.00006 -1.07432 D30 3.09523 0.00000 0.00004 -0.00002 0.00001 3.09524 D31 1.06414 -0.00001 0.00007 -0.00014 -0.00007 1.06407 D32 3.10851 0.00001 0.00010 0.00000 0.00010 3.10861 D33 0.99492 0.00001 0.00006 -0.00001 0.00006 0.99498 D34 -1.03616 0.00000 0.00010 -0.00012 -0.00003 -1.03619 D35 2.09645 0.00001 -0.00011 0.00009 -0.00002 2.09644 D36 0.00063 -0.00001 -0.00019 -0.00022 -0.00042 0.00021 D37 -2.21166 0.00000 -0.00010 -0.00016 -0.00026 -2.21192 D38 0.00037 0.00001 -0.00004 -0.00002 -0.00006 0.00031 D39 -2.09546 -0.00001 -0.00013 -0.00034 -0.00047 -2.09592 D40 1.97544 0.00000 -0.00004 -0.00027 -0.00031 1.97513 D41 -1.97429 0.00000 -0.00013 0.00000 -0.00013 -1.97442 D42 2.21307 -0.00001 -0.00022 -0.00031 -0.00054 2.21254 D43 0.00079 -0.00001 -0.00013 -0.00025 -0.00038 0.00041 D44 -1.81370 -0.00001 -0.00001 0.00028 0.00027 -1.81343 D45 0.25908 0.00000 -0.00003 0.00030 0.00027 0.25935 D46 2.35831 0.00000 0.00004 0.00023 0.00026 2.35857 D47 -0.25970 -0.00001 0.00008 -0.00025 -0.00017 -0.25988 D48 1.81291 0.00002 0.00014 -0.00001 0.00012 1.81303 D49 -2.35899 0.00000 0.00009 -0.00012 -0.00003 -2.35903 D50 0.93803 0.00001 0.00011 0.00013 0.00024 0.93827 D51 3.09636 0.00001 0.00015 0.00020 0.00035 3.09671 D52 -1.07191 0.00001 0.00012 0.00014 0.00026 -1.07165 D53 -1.08485 -0.00001 0.00008 -0.00015 -0.00007 -1.08491 D54 1.07348 -0.00001 0.00012 -0.00007 0.00005 1.07353 D55 -3.09479 -0.00002 0.00009 -0.00013 -0.00004 -3.09483 D56 -3.11131 0.00001 0.00006 0.00006 0.00012 -3.11118 D57 -0.95298 0.00001 0.00010 0.00014 0.00023 -0.95275 D58 1.16193 0.00000 0.00007 0.00007 0.00015 1.16208 D59 -0.42571 0.00000 0.00009 -0.00047 -0.00037 -0.42608 D60 1.64447 -0.00002 0.00007 -0.00071 -0.00064 1.64383 D61 -2.42487 0.00000 0.00016 -0.00031 -0.00016 -2.42503 D62 0.42598 0.00000 -0.00010 0.00043 0.00032 0.42631 D63 -1.64421 0.00002 0.00007 0.00066 0.00073 -1.64348 D64 2.42513 0.00000 -0.00009 0.00033 0.00024 2.42536 D65 1.15780 -0.00001 0.00008 -0.00008 0.00000 1.15780 D66 -3.09423 -0.00001 0.00006 -0.00002 0.00004 -3.09419 D67 -0.95584 -0.00001 0.00010 -0.00002 0.00008 -0.95576 D68 -3.09576 0.00000 0.00005 -0.00002 0.00004 -3.09572 D69 -1.06462 0.00001 0.00004 0.00004 0.00008 -1.06454 D70 1.07377 0.00000 0.00007 0.00005 0.00012 1.07389 D71 -0.99557 0.00000 0.00008 0.00001 0.00009 -0.99548 D72 1.03558 0.00000 0.00007 0.00006 0.00013 1.03571 D73 -3.10921 0.00000 0.00011 0.00007 0.00017 -3.10904 D74 0.00051 0.00000 -0.00013 -0.00009 -0.00022 0.00029 D75 2.10320 0.00000 -0.00011 -0.00001 -0.00013 2.10307 D76 -2.13304 0.00000 -0.00010 -0.00001 -0.00011 -2.13315 D77 -2.10223 -0.00001 -0.00010 -0.00010 -0.00019 -2.10242 D78 0.00046 0.00000 -0.00008 -0.00002 -0.00010 0.00036 D79 2.04741 -0.00001 -0.00006 -0.00002 -0.00008 2.04733 D80 2.13390 0.00000 -0.00010 0.00004 -0.00006 2.13384 D81 -2.04660 0.00001 -0.00008 0.00011 0.00003 -2.04657 D82 0.00035 0.00000 -0.00007 0.00011 0.00004 0.00040 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001194 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-1.289030D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5144 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5544 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5588 -DE/DX = 0.0 ! ! R10 R(4,8) 1.4442 -DE/DX = 0.0 ! ! R11 R(4,20) 1.106 -DE/DX = 0.0 ! ! R12 R(5,9) 1.4441 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5534 -DE/DX = 0.0 ! ! R14 R(5,19) 1.106 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4399 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4398 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1071 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1044 -DE/DX = 0.0 ! ! R20 R(12,14) 1.1027 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5466 -DE/DX = -0.0001 ! ! R22 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(15,22) 1.1027 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0992 -DE/DX = -0.0001 ! ! R25 R(16,18) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,7) 126.3316 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.6598 -DE/DX = 0.0 ! ! A3 A(7,1,10) 119.0087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6503 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.3415 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.0082 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.9308 -DE/DX = 0.0 ! ! A8 A(2,3,15) 107.2783 -DE/DX = 0.0 ! ! A9 A(2,3,23) 112.2299 -DE/DX = 0.0 ! ! A10 A(4,3,15) 106.0316 -DE/DX = 0.0 ! ! A11 A(4,3,23) 110.4285 -DE/DX = 0.0 ! ! A12 A(15,3,23) 111.6881 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.6764 -DE/DX = 0.0 ! ! A14 A(3,4,8) 111.6727 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.0516 -DE/DX = 0.0 ! ! A16 A(5,4,8) 104.9543 -DE/DX = 0.0 ! ! A17 A(5,4,20) 114.2614 -DE/DX = 0.0 ! ! A18 A(8,4,20) 103.8923 -DE/DX = 0.0 ! ! A19 A(4,5,9) 104.952 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.6741 -DE/DX = 0.0 ! ! A21 A(4,5,19) 114.256 -DE/DX = 0.0 ! ! A22 A(9,5,10) 111.6622 -DE/DX = 0.0 ! ! A23 A(9,5,19) 103.9156 -DE/DX = 0.0 ! ! A24 A(10,5,19) 112.0494 -DE/DX = 0.0 ! ! A25 A(4,8,16) 108.8785 -DE/DX = 0.0 ! ! A26 A(5,9,16) 108.8802 -DE/DX = 0.0 ! ! A27 A(1,10,5) 108.9344 -DE/DX = 0.0 ! ! A28 A(1,10,11) 112.2233 -DE/DX = 0.0 ! ! A29 A(1,10,12) 107.2733 -DE/DX = 0.0 ! ! A30 A(5,10,11) 110.4124 -DE/DX = 0.0 ! ! A31 A(5,10,12) 106.0289 -DE/DX = 0.0 ! ! A32 A(11,10,12) 111.7152 -DE/DX = 0.0 ! ! A33 A(10,12,13) 109.2381 -DE/DX = 0.0 ! ! A34 A(10,12,14) 110.3499 -DE/DX = 0.0 ! ! A35 A(10,12,15) 109.8917 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.1821 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.2749 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8338 -DE/DX = 0.0 ! ! A39 A(3,15,12) 109.9041 -DE/DX = 0.0 ! ! A40 A(3,15,21) 109.2322 -DE/DX = 0.0 ! ! A41 A(3,15,22) 110.3517 -DE/DX = 0.0 ! ! A42 A(12,15,21) 110.2688 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.8318 -DE/DX = 0.0 ! ! A44 A(21,15,22) 106.1812 -DE/DX = 0.0 ! ! A45 A(8,16,9) 106.2767 -DE/DX = 0.0 ! ! A46 A(8,16,17) 109.7517 -DE/DX = 0.0 ! ! A47 A(8,16,18) 107.2979 -DE/DX = 0.0 ! ! A48 A(9,16,17) 109.7505 -DE/DX = 0.0 ! ! A49 A(9,16,18) 107.2994 -DE/DX = 0.0 ! ! A50 A(17,16,18) 115.9986 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9929 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0095 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0231 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.0064 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -56.7044 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -179.284 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 57.6499 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 123.3103 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) 0.7307 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -122.3354 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 56.6862 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -57.672 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 179.2882 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -123.2984 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 122.3433 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) -0.6964 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -53.7978 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 62.1148 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 178.2013 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 61.369 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 177.2816 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -66.6319 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -177.4773 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -61.5646 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 54.5219 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 54.731 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -66.3686 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 177.2589 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -61.557 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 177.3434 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 60.9708 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) 178.1045 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 57.0049 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -59.3676 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 120.118 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.0359 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -126.7186 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0211 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -120.0609 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 113.1846 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -113.1183 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 126.7997 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.0451 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -103.9172 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) 14.8442 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 135.1212 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) -14.8799 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 103.8719 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -135.1604 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 53.7452 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 177.4081 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -61.4161 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -62.1571 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 61.5058 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -177.3184 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) -178.2647 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -54.6018 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 66.5739 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) -24.3915 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 94.2209 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -138.9351 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) 24.4069 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -94.2063 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 138.9494 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 66.3373 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -177.2866 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -54.7658 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -177.3742 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -60.998 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 61.5228 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -57.0417 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 59.3344 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) -178.1448 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0295 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.5044 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -122.2139 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.4487 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0263 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 117.3079 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 122.2635 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -117.2615 -DE/DX = 0.0 ! ! D82 D(14,12,15,22) 0.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.021029 -0.726425 -0.229649 2 6 0 -2.039593 -0.070335 0.407044 3 6 0 -2.220612 1.431937 0.468643 4 6 0 -3.584045 1.748018 1.142323 5 6 0 -4.724537 0.985969 0.401813 6 1 0 -1.166390 -0.510779 0.860857 7 1 0 -3.082595 -1.791956 -0.382441 8 8 0 -3.632669 1.262324 2.501490 9 8 0 -5.318754 0.136330 1.407031 10 6 0 -4.126220 0.157782 -0.768263 11 1 0 -4.919929 -0.425243 -1.274091 12 6 0 -3.467194 1.186629 -1.729339 13 1 0 -3.063503 0.655618 -2.609580 14 1 0 -4.223630 1.890225 -2.115101 15 6 0 -2.336002 1.943439 -0.994657 16 6 0 -4.433593 0.066380 2.540500 17 1 0 -3.786047 -0.817396 2.452109 18 1 0 -5.055402 0.119132 3.444188 19 1 0 -5.560310 1.629897 0.069895 20 1 0 -3.755194 2.836061 1.242855 21 1 0 -1.372558 1.787272 -1.511695 22 1 0 -2.518952 3.030824 -1.007523 23 1 0 -1.395787 1.931239 1.012742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341286 0.000000 3 C 2.405578 1.514393 0.000000 4 C 2.884815 2.496473 1.553288 0.000000 5 C 2.496592 2.885261 2.544208 1.558780 0.000000 6 H 2.162266 1.078156 2.244852 3.320609 3.887336 7 H 1.078190 2.162202 3.443958 3.886872 3.320827 8 O 3.433416 2.949674 2.480956 1.444160 2.382686 9 O 2.950018 3.434470 3.486783 2.382609 1.444107 10 C 1.514389 2.405701 2.604755 2.544237 1.553369 11 H 2.188011 3.353880 3.711139 3.513787 2.199625 12 C 2.471418 2.860443 2.538753 2.928353 2.482535 13 H 2.752438 3.267326 3.284599 3.942217 3.454946 14 H 3.442097 3.869758 3.301187 3.322664 2.720927 15 C 2.860537 2.471419 1.554411 2.482435 2.927794 16 C 3.208987 3.209605 3.324850 2.346175 2.346118 17 H 2.790225 2.791146 3.382932 2.887507 2.887318 18 H 4.283774 4.284303 4.314321 3.180683 3.180712 19 H 3.477057 3.924272 3.369240 2.251594 1.106043 20 H 3.924101 3.476925 2.219439 1.106000 2.251626 21 H 3.267992 2.752671 2.183391 3.454856 3.942000 22 H 3.869637 3.442089 2.196477 2.720634 3.321485 23 H 3.353822 2.188071 1.107105 2.199735 3.513878 6 7 8 9 10 6 H 0.000000 7 H 2.618978 0.000000 8 O 3.452260 4.236540 0.000000 9 O 4.237827 3.452666 2.304037 0.000000 10 C 3.444067 2.244881 3.486387 2.480827 0.000000 11 H 4.319071 2.457385 4.331274 2.768183 1.107138 12 C 3.857980 3.291507 4.234740 3.790543 1.554512 13 H 4.123524 3.309249 5.178328 4.635620 2.183495 14 H 4.895698 4.226408 4.696425 4.084220 2.196547 15 C 3.291521 3.858159 3.790555 4.234449 2.538642 16 C 3.718727 3.717821 1.439890 1.439845 3.324266 17 H 3.080373 3.078845 2.085953 2.085899 3.381936 18 H 4.711136 4.710342 2.054200 2.054181 4.313887 19 H 4.951227 4.248854 3.124670 2.019164 2.219515 20 H 4.248431 4.951012 2.018867 3.124136 3.369783 21 H 3.309463 4.124356 4.635659 5.178517 3.284902 22 H 4.226490 4.895674 4.084254 4.695430 3.300746 23 H 2.457467 4.319032 2.769018 4.332070 3.711117 11 12 13 14 15 11 H 0.000000 12 C 2.217165 0.000000 13 H 2.529448 1.104429 0.000000 14 H 2.559984 1.102748 1.764839 0.000000 15 C 3.516450 1.546647 2.189913 2.195761 0.000000 16 C 3.876766 4.518894 5.361685 5.004509 4.518912 17 H 3.914593 4.647827 5.320952 5.327485 4.648122 18 H 4.751511 5.516098 6.395591 5.893582 5.516029 19 H 2.537712 2.795508 3.789835 2.574625 3.409948 20 H 4.281090 3.411379 4.480405 3.519930 2.795950 21 H 4.187544 2.189896 2.311988 2.916044 1.104510 22 H 4.216651 2.195732 2.916286 2.331013 1.102743 23 H 4.816865 3.516273 4.186848 4.216844 2.216709 16 17 18 19 20 16 C 0.000000 17 H 1.099177 0.000000 18 H 1.098218 1.863483 0.000000 19 H 3.133363 3.848662 3.731380 0.000000 20 H 3.132928 3.848506 3.730699 2.467613 0.000000 21 H 5.362060 5.321745 6.395844 4.479226 3.790048 22 H 5.004222 5.327606 5.893154 3.517568 2.574962 23 H 3.878145 3.916646 4.752730 4.280539 2.537411 21 22 23 21 H 0.000000 22 H 1.764889 0.000000 23 H 2.528645 2.559698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600251 -0.669930 1.469926 2 6 0 0.600786 0.671356 1.469413 3 6 0 0.724257 1.302405 0.098313 4 6 0 -0.427722 0.779276 -0.802789 5 6 0 -0.427726 -0.779504 -0.802568 6 1 0 0.523041 1.310629 2.334114 7 1 0 0.522129 -1.308349 2.335264 8 8 0 -1.722578 1.152016 -0.283163 9 8 0 -1.722741 -1.152021 -0.283328 10 6 0 0.723761 -1.302350 0.099465 11 1 0 0.706336 -2.408389 0.145579 12 6 0 2.040430 -0.773851 -0.535815 13 1 0 2.901558 -1.156171 0.040425 14 1 0 2.156922 -1.166735 -1.559594 15 6 0 2.040418 0.772796 -0.536847 16 6 0 -2.325691 -0.000032 0.335159 17 1 0 -2.107783 -0.000146 1.412520 18 1 0 -3.388620 0.000073 0.058997 19 1 0 -0.404551 -1.234025 -1.810637 20 1 0 -0.405341 1.233588 -1.810924 21 1 0 2.901902 1.155816 0.038552 22 1 0 2.156545 1.164277 -1.561199 23 1 0 0.707836 2.408474 0.143286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270306 1.1689539 1.0615201 ********************************************************************** 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 -- -1.16103 -1.10570 -1.04410 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85736 -0.80249 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63770 -0.61711 -0.58689 Alpha occ. eigenvalues -- -0.55836 -0.53874 -0.51920 -0.51501 -0.50931 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47209 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38067 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06158 0.08177 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16501 0.17155 0.19036 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20028 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899105 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854592 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854596 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483854 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271116 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 H 0.858618 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867855 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271162 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.773244 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865851 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862688 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858612 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858986 Mulliken charges: 1 1 C -0.159152 2 C -0.159056 3 C -0.122516 4 C 0.100896 5 C 0.100895 6 H 0.145408 7 H 0.145404 8 O -0.483854 9 O -0.483830 10 C -0.122504 11 H 0.141029 12 C -0.271116 13 H 0.141382 14 H 0.132145 15 C -0.271162 16 C 0.226756 17 H 0.115928 18 H 0.134149 19 H 0.137333 20 H 0.137312 21 H 0.141388 22 H 0.132151 23 H 0.141014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013748 2 C -0.013647 3 C 0.018498 4 C 0.238208 5 C 0.238228 8 O -0.483854 9 O -0.483830 10 C 0.018525 12 C 0.002411 15 C 0.002376 16 C 0.476834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2773 Y= -0.0005 Z= -0.0410 Tot= 2.2777 N-N= 3.880171370360D+02 E-N=-6.996325071142D+02 KE=-3.767599524056D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FOpt|RPM6|ZDO|C9H12O2|SL8514|21-Feb-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||ex2 end o pdt pm6||0,1|C,-3.0210293625,-0.7264246436,-0.2296487728|C,-2.039592 7686,-0.0703353984,0.4070436578|C,-2.220611647,1.4319373167,0.46864252 45|C,-3.5840454994,1.7480182395,1.1423226831|C,-4.7245367142,0.9859685 554,0.4018129508|H,-1.1663900915,-0.5107787079,0.8608573168|H,-3.08259 46603,-1.7919560679,-0.3824412306|O,-3.6326692095,1.2623240897,2.50149 00569|O,-5.3187540482,0.1363297089,1.4070310418|C,-4.1262196509,0.1577 820661,-0.7682633857|H,-4.9199293527,-0.4252425819,-1.2740907887|C,-3. 4671944734,1.1866289917,-1.7293387758|H,-3.0635033104,0.6556177624,-2. 6095796431|H,-4.2236297672,1.890224581,-2.1151007031|C,-2.3360021741,1 .9434394418,-0.9946566636|C,-4.4335932826,0.0663803636,2.5404995252|H, -3.7860466673,-0.8173964848,2.4521093067|H,-5.0554024361,0.1191318249, 3.4441882961|H,-5.5603103761,1.629896749,0.0698951937|H,-3.7551936119, 2.8360613461,1.2428553462|H,-1.3725576139,1.7872718869,-1.5116951341|H ,-2.5189521223,3.0308240702,-1.0075229055|H,-1.3957874299,1.9312388806 ,1.0127417433||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|RMSD=8 .222e-009|RMSF=3.434e-005|Dipole=0.3972254,0.1683493,-0.7854045|PG=C01 [X(C9H12O2)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 5 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:25:09 2017. 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_pm6.chk" ---------------- ex2 endo pdt pm6 ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0210293625,-0.7264246436,-0.2296487728 C,0,-2.0395927686,-0.0703353984,0.4070436578 C,0,-2.220611647,1.4319373167,0.4686425245 C,0,-3.5840454994,1.7480182395,1.1423226831 C,0,-4.7245367142,0.9859685554,0.4018129508 H,0,-1.1663900915,-0.5107787079,0.8608573168 H,0,-3.0825946603,-1.7919560679,-0.3824412306 O,0,-3.6326692095,1.2623240897,2.5014900569 O,0,-5.3187540482,0.1363297089,1.4070310418 C,0,-4.1262196509,0.1577820661,-0.7682633857 H,0,-4.9199293527,-0.4252425819,-1.2740907887 C,0,-3.4671944734,1.1866289917,-1.7293387758 H,0,-3.0635033104,0.6556177624,-2.6095796431 H,0,-4.2236297672,1.890224581,-2.1151007031 C,0,-2.3360021741,1.9434394418,-0.9946566636 C,0,-4.4335932826,0.0663803636,2.5404995252 H,0,-3.7860466673,-0.8173964848,2.4521093067 H,0,-5.0554024361,0.1191318249,3.4441882961 H,0,-5.5603103761,1.629896749,0.0698951937 H,0,-3.7551936119,2.8360613461,1.2428553462 H,0,-1.3725576139,1.7872718869,-1.5116951341 H,0,-2.5189521223,3.0308240702,-1.0075229055 H,0,-1.3957874299,1.9312388806,1.0127417433 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0782 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5144 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5144 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0782 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5533 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.5544 calculate D2E/DX2 analytically ! ! R8 R(3,23) 1.1071 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5588 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.4442 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.106 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.4441 calculate D2E/DX2 analytically ! ! R13 R(5,10) 1.5534 calculate D2E/DX2 analytically ! ! R14 R(5,19) 1.106 calculate D2E/DX2 analytically ! ! R15 R(8,16) 1.4399 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.4398 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.5545 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.1044 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.5466 calculate D2E/DX2 analytically ! ! R22 R(15,21) 1.1045 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.1027 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.0992 calculate D2E/DX2 analytically ! ! R25 R(16,18) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 126.3316 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.6598 calculate D2E/DX2 analytically ! ! A3 A(7,1,10) 119.0087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.6503 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 126.3415 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 119.0082 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.9308 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 107.2783 calculate D2E/DX2 analytically ! ! A9 A(2,3,23) 112.2299 calculate D2E/DX2 analytically ! ! A10 A(4,3,15) 106.0316 calculate D2E/DX2 analytically ! ! A11 A(4,3,23) 110.4285 calculate D2E/DX2 analytically ! ! A12 A(15,3,23) 111.6881 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.6764 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 111.6727 calculate D2E/DX2 analytically ! ! A15 A(3,4,20) 112.0516 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 104.9543 calculate D2E/DX2 analytically ! ! A17 A(5,4,20) 114.2614 calculate D2E/DX2 analytically ! ! A18 A(8,4,20) 103.8923 calculate D2E/DX2 analytically ! ! A19 A(4,5,9) 104.952 calculate D2E/DX2 analytically ! ! A20 A(4,5,10) 109.6741 calculate D2E/DX2 analytically ! ! A21 A(4,5,19) 114.256 calculate D2E/DX2 analytically ! ! A22 A(9,5,10) 111.6622 calculate D2E/DX2 analytically ! ! A23 A(9,5,19) 103.9156 calculate D2E/DX2 analytically ! ! A24 A(10,5,19) 112.0494 calculate D2E/DX2 analytically ! ! A25 A(4,8,16) 108.8785 calculate D2E/DX2 analytically ! ! A26 A(5,9,16) 108.8802 calculate D2E/DX2 analytically ! ! A27 A(1,10,5) 108.9344 calculate D2E/DX2 analytically ! ! A28 A(1,10,11) 112.2233 calculate D2E/DX2 analytically ! ! A29 A(1,10,12) 107.2733 calculate D2E/DX2 analytically ! ! A30 A(5,10,11) 110.4124 calculate D2E/DX2 analytically ! ! A31 A(5,10,12) 106.0289 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 111.7152 calculate D2E/DX2 analytically ! ! A33 A(10,12,13) 109.2381 calculate D2E/DX2 analytically ! ! A34 A(10,12,14) 110.3499 calculate D2E/DX2 analytically ! ! A35 A(10,12,15) 109.8917 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.1821 calculate D2E/DX2 analytically ! ! A37 A(13,12,15) 110.2749 calculate D2E/DX2 analytically ! ! A38 A(14,12,15) 110.8338 calculate D2E/DX2 analytically ! ! A39 A(3,15,12) 109.9041 calculate D2E/DX2 analytically ! ! A40 A(3,15,21) 109.2322 calculate D2E/DX2 analytically ! ! A41 A(3,15,22) 110.3517 calculate D2E/DX2 analytically ! ! A42 A(12,15,21) 110.2688 calculate D2E/DX2 analytically ! ! A43 A(12,15,22) 110.8318 calculate D2E/DX2 analytically ! ! A44 A(21,15,22) 106.1812 calculate D2E/DX2 analytically ! ! A45 A(8,16,9) 106.2767 calculate D2E/DX2 analytically ! ! A46 A(8,16,17) 109.7517 calculate D2E/DX2 analytically ! ! A47 A(8,16,18) 107.2979 calculate D2E/DX2 analytically ! ! A48 A(9,16,17) 109.7505 calculate D2E/DX2 analytically ! ! A49 A(9,16,18) 107.2994 calculate D2E/DX2 analytically ! ! A50 A(17,16,18) 115.9986 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -179.9929 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -0.0095 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 0.0231 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -179.9936 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,5) -56.7044 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,11) -179.284 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,12) 57.6499 calculate D2E/DX2 analytically ! ! D8 D(7,1,10,5) 123.3103 calculate D2E/DX2 analytically ! ! D9 D(7,1,10,11) 0.7307 calculate D2E/DX2 analytically ! ! D10 D(7,1,10,12) -122.3354 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 56.6862 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,15) -57.672 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,23) 179.2882 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,4) -123.2984 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,15) 122.3433 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,23) -0.6964 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -53.7978 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 62.1148 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,20) 178.2013 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,5) 61.369 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,8) 177.2816 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,20) -66.6319 calculate D2E/DX2 analytically ! ! D23 D(23,3,4,5) -177.4773 calculate D2E/DX2 analytically ! ! D24 D(23,3,4,8) -61.5646 calculate D2E/DX2 analytically ! ! D25 D(23,3,4,20) 54.5219 calculate D2E/DX2 analytically ! ! D26 D(2,3,15,12) 54.731 calculate D2E/DX2 analytically ! ! D27 D(2,3,15,21) -66.3686 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,22) 177.2589 calculate D2E/DX2 analytically ! ! D29 D(4,3,15,12) -61.557 calculate D2E/DX2 analytically ! ! D30 D(4,3,15,21) 177.3434 calculate D2E/DX2 analytically ! ! D31 D(4,3,15,22) 60.9708 calculate D2E/DX2 analytically ! ! D32 D(23,3,15,12) 178.1045 calculate D2E/DX2 analytically ! ! D33 D(23,3,15,21) 57.0049 calculate D2E/DX2 analytically ! ! D34 D(23,3,15,22) -59.3676 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,9) 120.118 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,10) 0.0359 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,19) -126.7186 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,9) 0.0211 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,10) -120.0609 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,19) 113.1846 calculate D2E/DX2 analytically ! ! D41 D(20,4,5,9) -113.1183 calculate D2E/DX2 analytically ! ! D42 D(20,4,5,10) 126.7997 calculate D2E/DX2 analytically ! ! D43 D(20,4,5,19) 0.0451 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,16) -103.9172 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,16) 14.8442 calculate D2E/DX2 analytically ! ! D46 D(20,4,8,16) 135.1212 calculate D2E/DX2 analytically ! ! D47 D(4,5,9,16) -14.8799 calculate D2E/DX2 analytically ! ! D48 D(10,5,9,16) 103.8719 calculate D2E/DX2 analytically ! ! D49 D(19,5,9,16) -135.1604 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,1) 53.7452 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,11) 177.4081 calculate D2E/DX2 analytically ! ! D52 D(4,5,10,12) -61.4161 calculate D2E/DX2 analytically ! ! D53 D(9,5,10,1) -62.1571 calculate D2E/DX2 analytically ! ! D54 D(9,5,10,11) 61.5058 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,12) -177.3184 calculate D2E/DX2 analytically ! ! D56 D(19,5,10,1) -178.2647 calculate D2E/DX2 analytically ! ! D57 D(19,5,10,11) -54.6018 calculate D2E/DX2 analytically ! ! D58 D(19,5,10,12) 66.5739 calculate D2E/DX2 analytically ! ! D59 D(4,8,16,9) -24.3915 calculate D2E/DX2 analytically ! ! D60 D(4,8,16,17) 94.2209 calculate D2E/DX2 analytically ! ! D61 D(4,8,16,18) -138.9351 calculate D2E/DX2 analytically ! ! D62 D(5,9,16,8) 24.4069 calculate D2E/DX2 analytically ! ! D63 D(5,9,16,17) -94.2063 calculate D2E/DX2 analytically ! ! D64 D(5,9,16,18) 138.9494 calculate D2E/DX2 analytically ! ! D65 D(1,10,12,13) 66.3373 calculate D2E/DX2 analytically ! ! D66 D(1,10,12,14) -177.2866 calculate D2E/DX2 analytically ! ! D67 D(1,10,12,15) -54.7658 calculate D2E/DX2 analytically ! ! D68 D(5,10,12,13) -177.3742 calculate D2E/DX2 analytically ! ! D69 D(5,10,12,14) -60.998 calculate D2E/DX2 analytically ! ! D70 D(5,10,12,15) 61.5228 calculate D2E/DX2 analytically ! ! D71 D(11,10,12,13) -57.0417 calculate D2E/DX2 analytically ! ! D72 D(11,10,12,14) 59.3344 calculate D2E/DX2 analytically ! ! D73 D(11,10,12,15) -178.1448 calculate D2E/DX2 analytically ! ! D74 D(10,12,15,3) 0.0295 calculate D2E/DX2 analytically ! ! D75 D(10,12,15,21) 120.5044 calculate D2E/DX2 analytically ! ! D76 D(10,12,15,22) -122.2139 calculate D2E/DX2 analytically ! ! D77 D(13,12,15,3) -120.4487 calculate D2E/DX2 analytically ! ! D78 D(13,12,15,21) 0.0263 calculate D2E/DX2 analytically ! ! D79 D(13,12,15,22) 117.3079 calculate D2E/DX2 analytically ! ! D80 D(14,12,15,3) 122.2635 calculate D2E/DX2 analytically ! ! D81 D(14,12,15,21) -117.2615 calculate D2E/DX2 analytically ! ! D82 D(14,12,15,22) 0.0201 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 -3.021029 -0.726425 -0.229649 2 6 0 -2.039593 -0.070335 0.407044 3 6 0 -2.220612 1.431937 0.468643 4 6 0 -3.584045 1.748018 1.142323 5 6 0 -4.724537 0.985969 0.401813 6 1 0 -1.166390 -0.510779 0.860857 7 1 0 -3.082595 -1.791956 -0.382441 8 8 0 -3.632669 1.262324 2.501490 9 8 0 -5.318754 0.136330 1.407031 10 6 0 -4.126220 0.157782 -0.768263 11 1 0 -4.919929 -0.425243 -1.274091 12 6 0 -3.467194 1.186629 -1.729339 13 1 0 -3.063503 0.655618 -2.609580 14 1 0 -4.223630 1.890225 -2.115101 15 6 0 -2.336002 1.943439 -0.994657 16 6 0 -4.433593 0.066380 2.540500 17 1 0 -3.786047 -0.817396 2.452109 18 1 0 -5.055402 0.119132 3.444188 19 1 0 -5.560310 1.629897 0.069895 20 1 0 -3.755194 2.836061 1.242855 21 1 0 -1.372558 1.787272 -1.511695 22 1 0 -2.518952 3.030824 -1.007523 23 1 0 -1.395787 1.931239 1.012742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341286 0.000000 3 C 2.405578 1.514393 0.000000 4 C 2.884815 2.496473 1.553288 0.000000 5 C 2.496592 2.885261 2.544208 1.558780 0.000000 6 H 2.162266 1.078156 2.244852 3.320609 3.887336 7 H 1.078190 2.162202 3.443958 3.886872 3.320827 8 O 3.433416 2.949674 2.480956 1.444160 2.382686 9 O 2.950018 3.434470 3.486783 2.382609 1.444107 10 C 1.514389 2.405701 2.604755 2.544237 1.553369 11 H 2.188011 3.353880 3.711139 3.513787 2.199625 12 C 2.471418 2.860443 2.538753 2.928353 2.482535 13 H 2.752438 3.267326 3.284599 3.942217 3.454946 14 H 3.442097 3.869758 3.301187 3.322664 2.720927 15 C 2.860537 2.471419 1.554411 2.482435 2.927794 16 C 3.208987 3.209605 3.324850 2.346175 2.346118 17 H 2.790225 2.791146 3.382932 2.887507 2.887318 18 H 4.283774 4.284303 4.314321 3.180683 3.180712 19 H 3.477057 3.924272 3.369240 2.251594 1.106043 20 H 3.924101 3.476925 2.219439 1.106000 2.251626 21 H 3.267992 2.752671 2.183391 3.454856 3.942000 22 H 3.869637 3.442089 2.196477 2.720634 3.321485 23 H 3.353822 2.188071 1.107105 2.199735 3.513878 6 7 8 9 10 6 H 0.000000 7 H 2.618978 0.000000 8 O 3.452260 4.236540 0.000000 9 O 4.237827 3.452666 2.304037 0.000000 10 C 3.444067 2.244881 3.486387 2.480827 0.000000 11 H 4.319071 2.457385 4.331274 2.768183 1.107138 12 C 3.857980 3.291507 4.234740 3.790543 1.554512 13 H 4.123524 3.309249 5.178328 4.635620 2.183495 14 H 4.895698 4.226408 4.696425 4.084220 2.196547 15 C 3.291521 3.858159 3.790555 4.234449 2.538642 16 C 3.718727 3.717821 1.439890 1.439845 3.324266 17 H 3.080373 3.078845 2.085953 2.085899 3.381936 18 H 4.711136 4.710342 2.054200 2.054181 4.313887 19 H 4.951227 4.248854 3.124670 2.019164 2.219515 20 H 4.248431 4.951012 2.018867 3.124136 3.369783 21 H 3.309463 4.124356 4.635659 5.178517 3.284902 22 H 4.226490 4.895674 4.084254 4.695430 3.300746 23 H 2.457467 4.319032 2.769018 4.332070 3.711117 11 12 13 14 15 11 H 0.000000 12 C 2.217165 0.000000 13 H 2.529448 1.104429 0.000000 14 H 2.559984 1.102748 1.764839 0.000000 15 C 3.516450 1.546647 2.189913 2.195761 0.000000 16 C 3.876766 4.518894 5.361685 5.004509 4.518912 17 H 3.914593 4.647827 5.320952 5.327485 4.648122 18 H 4.751511 5.516098 6.395591 5.893582 5.516029 19 H 2.537712 2.795508 3.789835 2.574625 3.409948 20 H 4.281090 3.411379 4.480405 3.519930 2.795950 21 H 4.187544 2.189896 2.311988 2.916044 1.104510 22 H 4.216651 2.195732 2.916286 2.331013 1.102743 23 H 4.816865 3.516273 4.186848 4.216844 2.216709 16 17 18 19 20 16 C 0.000000 17 H 1.099177 0.000000 18 H 1.098218 1.863483 0.000000 19 H 3.133363 3.848662 3.731380 0.000000 20 H 3.132928 3.848506 3.730699 2.467613 0.000000 21 H 5.362060 5.321745 6.395844 4.479226 3.790048 22 H 5.004222 5.327606 5.893154 3.517568 2.574962 23 H 3.878145 3.916646 4.752730 4.280539 2.537411 21 22 23 21 H 0.000000 22 H 1.764889 0.000000 23 H 2.528645 2.559698 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600251 -0.669930 1.469926 2 6 0 0.600786 0.671356 1.469413 3 6 0 0.724257 1.302405 0.098313 4 6 0 -0.427722 0.779276 -0.802789 5 6 0 -0.427726 -0.779504 -0.802568 6 1 0 0.523041 1.310629 2.334114 7 1 0 0.522129 -1.308349 2.335264 8 8 0 -1.722578 1.152016 -0.283163 9 8 0 -1.722741 -1.152021 -0.283328 10 6 0 0.723761 -1.302350 0.099465 11 1 0 0.706336 -2.408389 0.145579 12 6 0 2.040430 -0.773851 -0.535815 13 1 0 2.901558 -1.156171 0.040425 14 1 0 2.156922 -1.166735 -1.559594 15 6 0 2.040418 0.772796 -0.536847 16 6 0 -2.325691 -0.000032 0.335159 17 1 0 -2.107783 -0.000146 1.412520 18 1 0 -3.388620 0.000073 0.058997 19 1 0 -0.404551 -1.234025 -1.810637 20 1 0 -0.405341 1.233588 -1.810924 21 1 0 2.901902 1.155816 0.038552 22 1 0 2.156545 1.164277 -1.561199 23 1 0 0.707836 2.408474 0.143286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270306 1.1689539 1.0615201 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 388.0171370360 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_2\ex2_endo_pdt_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) = -0.114057232236 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -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=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.56D-03 Max=4.56D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.83D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 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 -- -1.16103 -1.10570 -1.04410 -0.96524 -0.96061 Alpha occ. eigenvalues -- -0.95219 -0.85736 -0.80249 -0.77611 -0.76451 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63770 -0.61711 -0.58689 Alpha occ. eigenvalues -- -0.55836 -0.53874 -0.51920 -0.51501 -0.50931 Alpha occ. eigenvalues -- -0.48820 -0.48547 -0.47209 -0.46958 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41593 -0.38067 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03702 0.06158 0.08177 0.11365 0.12284 Alpha virt. eigenvalues -- 0.12600 0.13297 0.13584 0.14172 0.14835 Alpha virt. eigenvalues -- 0.15500 0.16501 0.17155 0.19036 0.19122 Alpha virt. eigenvalues -- 0.19570 0.20028 0.20334 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21279 0.22445 0.22495 0.22705 0.22743 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159056 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.899104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.899105 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854592 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854596 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.483854 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.483830 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.122504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858971 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271116 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 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 H 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 H 0.858618 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.867855 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.271162 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.773244 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.884072 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865851 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862667 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.862688 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.858612 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.867849 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.858986 Mulliken charges: 1 1 C -0.159152 2 C -0.159056 3 C -0.122516 4 C 0.100896 5 C 0.100895 6 H 0.145408 7 H 0.145404 8 O -0.483854 9 O -0.483830 10 C -0.122504 11 H 0.141029 12 C -0.271116 13 H 0.141382 14 H 0.132145 15 C -0.271162 16 C 0.226756 17 H 0.115928 18 H 0.134149 19 H 0.137333 20 H 0.137312 21 H 0.141388 22 H 0.132151 23 H 0.141014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013748 2 C -0.013647 3 C 0.018498 4 C 0.238208 5 C 0.238228 8 O -0.483854 9 O -0.483830 10 C 0.018525 12 C 0.002411 15 C 0.002376 16 C 0.476834 APT charges: 1 1 C -0.180174 2 C -0.180076 3 C -0.121315 4 C 0.267624 5 C 0.267698 6 H 0.162879 7 H 0.162861 8 O -0.648346 9 O -0.648411 10 C -0.121263 11 H 0.125625 12 C -0.278354 13 H 0.137280 14 H 0.128520 15 C -0.278386 16 C 0.472435 17 H 0.044630 18 H 0.108782 19 H 0.093281 20 H 0.093253 21 H 0.137289 22 H 0.128520 23 H 0.125621 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017313 2 C -0.017197 3 C 0.004306 4 C 0.360878 5 C 0.360979 8 O -0.648346 9 O -0.648411 10 C 0.004363 12 C -0.012554 15 C -0.012577 16 C 0.625848 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2773 Y= -0.0005 Z= -0.0410 Tot= 2.2777 N-N= 3.880171370360D+02 E-N=-6.996325071112D+02 KE=-3.767599524188D+01 Exact polarizability: 67.211 0.009 75.387 -4.160 -0.004 58.122 Approx polarizability: 46.589 0.009 61.814 -5.059 -0.005 43.059 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 --- -1.9059 -0.2128 -0.0031 0.0720 1.5857 2.6961 Low frequencies --- 101.4359 184.9693 224.2441 Diagonal vibrational polarizability: 11.8186352 6.1667829 12.4140917 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 -- 101.4358 184.9693 224.2440 Red. masses -- 4.5792 2.5956 1.8991 Frc consts -- 0.0278 0.0523 0.0563 IR Inten -- 0.3345 7.2259 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.03 0.11 0.00 0.04 0.02 0.08 0.01 2 6 0.06 0.12 -0.03 0.11 0.00 0.04 -0.02 0.08 -0.01 3 6 0.07 0.03 -0.07 0.02 0.00 0.04 0.01 0.02 -0.03 4 6 -0.03 0.05 0.05 0.00 0.00 0.07 0.01 -0.04 -0.01 5 6 0.03 0.05 -0.05 0.00 0.00 0.07 -0.01 -0.04 0.01 6 1 0.11 0.17 -0.06 0.17 0.00 0.05 -0.05 0.10 -0.03 7 1 -0.11 0.17 0.06 0.17 0.00 0.05 0.05 0.10 0.03 8 8 0.03 -0.03 0.27 0.00 0.02 0.03 0.04 -0.02 0.04 9 8 -0.03 -0.03 -0.27 0.00 -0.02 0.03 -0.04 -0.02 -0.04 10 6 -0.07 0.03 0.07 0.02 0.00 0.04 -0.01 0.02 0.03 11 1 -0.14 0.04 0.13 0.02 0.00 0.04 0.01 0.02 0.10 12 6 0.00 -0.08 0.11 -0.02 0.00 -0.06 -0.08 -0.01 -0.14 13 1 -0.06 0.00 0.24 0.02 0.00 -0.12 0.01 -0.21 -0.41 14 1 0.09 -0.22 0.17 -0.09 0.00 -0.06 -0.35 0.17 -0.24 15 6 0.00 -0.08 -0.11 -0.02 0.00 -0.06 0.08 -0.01 0.14 16 6 0.00 -0.16 0.00 -0.21 0.00 -0.22 0.00 -0.03 0.00 17 1 0.00 -0.40 0.00 -0.58 0.00 -0.14 0.00 -0.08 0.00 18 1 0.00 -0.07 0.00 -0.11 0.00 -0.60 0.00 0.01 0.00 19 1 0.18 0.11 -0.07 0.02 0.02 0.06 0.01 -0.06 0.02 20 1 -0.18 0.11 0.07 0.02 -0.02 0.06 -0.01 -0.06 -0.02 21 1 0.06 0.00 -0.24 0.02 0.00 -0.12 -0.01 -0.21 0.41 22 1 -0.09 -0.22 -0.17 -0.09 0.00 -0.06 0.35 0.17 0.24 23 1 0.14 0.04 -0.13 0.02 0.00 0.04 -0.01 0.02 -0.10 4 5 6 A A A Frequencies -- 238.8264 317.5269 352.4639 Red. masses -- 4.0563 4.6095 2.7531 Frc consts -- 0.1363 0.2738 0.2015 IR Inten -- 13.6910 0.7885 1.9281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 -0.11 0.05 -0.06 0.03 0.13 0.00 -0.07 2 6 -0.17 0.00 -0.11 -0.05 -0.06 -0.03 0.13 0.00 -0.07 3 6 0.03 0.00 -0.10 -0.07 -0.04 -0.03 -0.03 0.00 -0.09 4 6 0.00 0.00 -0.05 0.05 -0.19 -0.06 -0.08 -0.01 -0.03 5 6 0.00 0.00 -0.05 -0.05 -0.19 0.06 -0.08 0.01 -0.03 6 1 -0.36 0.00 -0.13 -0.12 -0.04 -0.04 0.33 0.00 -0.05 7 1 -0.36 0.00 -0.13 0.12 -0.04 0.04 0.33 0.00 -0.06 8 8 0.11 0.03 0.21 0.20 0.05 0.12 -0.08 0.00 0.01 9 8 0.11 -0.03 0.21 -0.20 0.05 -0.12 -0.08 0.00 0.01 10 6 0.03 0.00 -0.10 0.07 -0.04 0.03 -0.03 0.00 -0.09 11 1 0.04 0.00 -0.11 0.26 -0.04 0.02 -0.06 0.00 -0.13 12 6 0.07 0.00 0.02 0.04 0.15 0.04 0.09 0.00 0.14 13 1 0.02 0.00 0.11 0.05 0.26 0.11 -0.04 0.01 0.36 14 1 0.17 0.00 0.03 0.12 0.12 0.07 0.33 -0.01 0.18 15 6 0.07 0.00 0.02 -0.04 0.15 -0.04 0.09 0.00 0.14 16 6 -0.07 0.00 -0.04 0.00 0.11 0.00 -0.08 0.00 0.02 17 1 -0.43 0.00 0.04 0.00 -0.02 0.00 -0.07 0.00 0.02 18 1 0.02 0.00 -0.38 0.00 0.31 0.00 -0.09 0.00 0.03 19 1 -0.13 -0.01 -0.04 -0.03 -0.31 0.11 -0.12 0.00 -0.03 20 1 -0.13 0.01 -0.04 0.03 -0.31 -0.11 -0.12 0.00 -0.03 21 1 0.02 0.00 0.11 -0.05 0.26 -0.11 -0.04 -0.01 0.36 22 1 0.17 0.00 0.03 -0.12 0.12 -0.07 0.33 0.01 0.18 23 1 0.04 0.00 -0.11 -0.26 -0.04 -0.02 -0.06 0.00 -0.13 7 8 9 A A A Frequencies -- 375.8439 457.2494 527.6597 Red. masses -- 3.3030 4.1007 3.5182 Frc consts -- 0.2749 0.5051 0.5771 IR Inten -- 0.3347 3.0836 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.02 0.04 0.07 0.00 0.03 0.13 0.12 -0.10 2 6 -0.23 -0.02 -0.04 0.07 0.00 0.03 -0.13 0.12 0.10 3 6 -0.08 -0.03 -0.04 -0.17 0.02 0.01 0.08 0.06 0.13 4 6 -0.07 0.06 -0.04 0.01 0.00 -0.15 0.11 -0.02 0.07 5 6 0.07 0.06 0.04 0.01 0.00 -0.15 -0.11 -0.02 -0.07 6 1 -0.58 0.00 -0.09 0.43 0.00 0.06 -0.41 0.02 0.14 7 1 0.58 0.00 0.09 0.43 0.00 0.06 0.41 0.02 -0.14 8 8 -0.05 0.08 0.05 0.15 0.04 0.06 0.10 -0.09 -0.04 9 8 0.05 0.08 -0.05 0.15 -0.04 0.06 -0.10 -0.09 0.04 10 6 0.08 -0.03 0.04 -0.17 -0.02 0.01 -0.08 0.06 -0.13 11 1 -0.03 -0.03 0.03 -0.27 -0.02 0.03 -0.13 0.06 -0.05 12 6 0.06 -0.11 -0.01 -0.18 -0.01 0.07 0.00 -0.03 0.00 13 1 0.10 -0.08 -0.04 -0.19 0.01 0.10 -0.12 -0.03 0.20 14 1 0.05 -0.11 -0.01 -0.12 0.00 0.07 0.21 -0.08 0.05 15 6 -0.06 -0.11 0.01 -0.18 0.01 0.07 0.00 -0.03 0.00 16 6 0.00 0.03 0.00 0.12 0.00 -0.06 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 -0.02 0.00 18 1 0.00 -0.03 0.00 0.15 0.00 -0.18 0.00 0.13 0.00 19 1 0.13 0.04 0.04 0.01 -0.03 -0.13 -0.23 0.04 -0.10 20 1 -0.13 0.04 -0.04 0.01 0.03 -0.13 0.23 0.04 0.10 21 1 -0.10 -0.08 0.04 -0.19 -0.01 0.10 0.12 -0.03 -0.20 22 1 -0.05 -0.11 0.01 -0.12 0.00 0.07 -0.21 -0.08 -0.05 23 1 0.03 -0.03 -0.03 -0.27 0.02 0.03 0.13 0.06 0.05 10 11 12 A A A Frequencies -- 589.1985 621.6304 689.9788 Red. masses -- 4.2542 6.6805 6.7977 Frc consts -- 0.8702 1.5210 1.9067 IR Inten -- 0.1720 2.2268 0.1011 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 -0.14 0.02 -0.01 -0.24 0.00 0.00 0.00 2 6 0.08 0.14 0.14 0.02 0.01 -0.24 0.00 0.00 0.00 3 6 -0.15 -0.01 0.09 0.01 0.36 0.00 0.01 -0.03 -0.01 4 6 -0.05 -0.09 0.04 0.09 0.05 0.19 -0.13 0.07 0.10 5 6 0.05 -0.09 -0.04 0.09 -0.05 0.19 -0.13 -0.07 0.10 6 1 0.36 0.06 0.21 -0.05 -0.19 -0.08 -0.08 0.01 -0.02 7 1 -0.36 0.06 -0.21 -0.05 0.19 -0.08 -0.08 -0.01 -0.02 8 8 -0.01 0.06 0.03 0.01 -0.01 -0.02 -0.05 0.37 0.01 9 8 0.01 0.06 -0.03 0.01 0.01 -0.02 -0.05 -0.37 0.01 10 6 0.15 -0.02 -0.09 0.01 -0.36 0.00 0.01 0.03 -0.01 11 1 0.17 -0.01 0.08 0.04 -0.34 0.01 0.08 0.02 -0.02 12 6 0.17 -0.13 -0.08 -0.13 -0.04 0.07 0.03 0.01 -0.01 13 1 0.21 -0.06 -0.11 -0.08 0.09 0.08 -0.01 0.02 0.06 14 1 0.24 -0.06 -0.10 -0.02 0.06 0.05 0.09 -0.03 0.01 15 6 -0.17 -0.13 0.08 -0.13 0.04 0.07 0.03 -0.01 -0.01 16 6 0.00 0.07 0.00 0.02 0.00 -0.01 0.22 0.00 -0.20 17 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.59 0.00 -0.26 18 1 0.00 0.01 0.00 0.02 0.00 -0.01 0.17 0.00 0.11 19 1 0.00 -0.11 -0.03 0.09 0.19 0.07 0.06 0.16 0.00 20 1 0.00 -0.11 0.03 0.09 -0.19 0.07 0.06 -0.16 0.00 21 1 -0.21 -0.06 0.11 -0.08 -0.09 0.08 -0.01 -0.02 0.06 22 1 -0.24 -0.06 0.10 -0.02 -0.06 0.05 0.09 0.03 0.01 23 1 -0.17 -0.01 -0.08 0.04 0.34 0.01 0.08 -0.02 -0.02 13 14 15 A A A Frequencies -- 753.7889 787.0712 834.8070 Red. masses -- 5.4730 1.2791 1.4774 Frc consts -- 1.8322 0.4668 0.6066 IR Inten -- 0.6069 21.4290 55.5533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 2 6 0.02 -0.06 -0.06 -0.02 0.00 -0.03 -0.12 0.00 -0.01 3 6 -0.09 0.12 -0.02 0.01 0.02 0.01 -0.02 -0.01 -0.01 4 6 0.05 0.20 -0.19 -0.01 0.01 -0.03 0.02 0.00 0.06 5 6 -0.05 0.20 0.19 -0.01 -0.01 -0.03 0.02 0.00 0.06 6 1 0.27 -0.07 -0.02 0.16 -0.03 0.01 0.67 0.01 0.06 7 1 -0.27 -0.07 0.02 0.16 0.03 0.01 0.67 -0.01 0.06 8 8 0.17 -0.12 -0.03 -0.01 0.01 0.01 0.01 0.00 -0.01 9 8 -0.17 -0.12 0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 10 6 0.09 0.12 0.02 0.01 -0.02 0.01 -0.02 0.01 -0.01 11 1 -0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 0.01 -0.01 12 6 0.14 -0.08 -0.04 0.05 0.00 0.08 0.03 0.01 -0.04 13 1 0.21 -0.04 -0.14 0.17 -0.29 -0.35 0.00 0.04 0.04 14 1 0.08 -0.06 -0.05 -0.36 0.29 -0.11 0.08 -0.09 0.00 15 6 -0.14 -0.08 0.04 0.05 0.00 0.08 0.03 -0.01 -0.04 16 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.32 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 19 1 -0.04 0.16 0.21 -0.04 -0.03 -0.02 0.03 0.07 0.02 20 1 0.04 0.16 -0.21 -0.04 0.03 -0.02 0.03 -0.07 0.02 21 1 -0.21 -0.04 0.14 0.17 0.29 -0.35 0.00 -0.04 0.04 22 1 -0.08 -0.07 0.05 -0.36 -0.29 -0.11 0.08 0.09 0.00 23 1 0.04 0.11 0.15 0.00 0.01 -0.01 0.06 -0.01 -0.01 16 17 18 A A A Frequencies -- 893.5668 912.3135 924.6473 Red. masses -- 2.9524 2.4795 3.2026 Frc consts -- 1.3889 1.2159 1.6133 IR Inten -- 31.0566 17.3467 12.7465 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.13 0.02 0.00 -0.03 -0.01 -0.09 0.08 2 6 0.02 -0.03 -0.13 0.02 0.00 -0.03 0.01 -0.09 -0.08 3 6 -0.03 0.03 -0.03 -0.07 -0.10 -0.07 0.01 0.26 0.02 4 6 0.03 -0.03 0.21 0.01 -0.13 0.15 0.01 -0.10 0.02 5 6 -0.03 -0.03 -0.21 0.01 0.13 0.15 -0.01 -0.10 -0.02 6 1 -0.07 0.12 -0.24 -0.13 0.09 -0.12 -0.01 -0.21 0.03 7 1 0.07 0.12 0.24 -0.13 -0.10 -0.12 0.01 -0.21 -0.03 8 8 0.02 -0.05 -0.02 0.06 -0.02 -0.03 -0.04 0.04 0.02 9 8 -0.02 -0.05 0.02 0.06 0.02 -0.03 0.04 0.04 -0.02 10 6 0.03 0.03 0.03 -0.07 0.10 -0.07 -0.01 0.26 -0.02 11 1 0.00 0.05 0.04 -0.27 0.09 -0.25 0.04 0.22 -0.03 12 6 0.09 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.06 -0.03 13 1 0.25 0.04 -0.22 -0.08 -0.21 -0.03 -0.12 -0.18 0.08 14 1 -0.13 0.01 -0.02 -0.08 0.15 -0.05 0.08 -0.16 0.02 15 6 -0.09 -0.01 -0.02 -0.01 -0.01 0.03 0.00 -0.06 0.03 16 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 17 1 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.05 0.00 18 1 0.00 0.32 0.00 0.05 0.00 -0.07 0.00 -0.28 0.00 19 1 -0.06 0.24 -0.29 0.11 0.39 0.00 -0.01 -0.41 0.11 20 1 0.06 0.24 0.29 0.11 -0.39 0.00 0.01 -0.41 -0.11 21 1 -0.25 0.04 0.22 -0.08 0.21 -0.03 0.12 -0.18 -0.08 22 1 0.13 0.01 0.02 -0.08 -0.15 -0.05 -0.08 -0.16 -0.02 23 1 0.00 0.05 -0.04 -0.27 -0.09 -0.25 -0.04 0.22 0.03 19 20 21 A A A Frequencies -- 954.6358 965.6064 966.1824 Red. masses -- 1.5860 2.2655 1.8357 Frc consts -- 0.8516 1.2446 1.0097 IR Inten -- 5.5826 0.9943 0.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.07 0.01 0.00 -0.03 0.10 -0.01 -0.08 2 6 -0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 0.08 3 6 0.00 -0.02 0.01 0.06 -0.07 -0.04 -0.03 0.05 -0.01 4 6 0.00 0.00 0.02 -0.03 0.06 0.03 -0.01 -0.01 0.01 5 6 0.00 0.00 -0.02 -0.03 -0.06 0.03 0.01 0.00 -0.01 6 1 0.57 0.10 -0.07 0.07 0.08 -0.08 0.33 -0.20 0.25 7 1 -0.57 0.10 0.07 0.05 -0.09 -0.10 -0.33 -0.19 -0.24 8 8 -0.01 -0.01 0.00 0.01 -0.03 -0.02 -0.01 -0.03 0.01 9 8 0.01 -0.01 0.00 0.01 0.02 -0.02 0.01 -0.03 -0.01 10 6 0.00 -0.02 -0.01 0.06 0.08 -0.04 0.03 0.04 0.02 11 1 -0.02 -0.01 0.01 0.54 0.06 -0.13 0.00 0.03 0.01 12 6 -0.03 0.00 -0.07 -0.11 0.14 0.07 -0.03 -0.01 0.12 13 1 -0.16 0.01 0.17 -0.08 0.11 0.03 0.12 -0.05 -0.16 14 1 0.26 0.03 -0.02 -0.09 0.18 0.03 -0.41 -0.11 0.08 15 6 0.03 0.00 0.07 -0.11 -0.14 0.06 0.04 0.00 -0.12 16 6 0.00 0.03 0.00 0.05 0.00 0.02 0.00 0.07 0.00 17 1 0.00 -0.03 0.00 -0.14 0.00 0.04 0.00 -0.07 0.00 18 1 0.00 0.06 0.00 0.09 0.01 -0.22 0.00 0.19 0.01 19 1 0.02 0.06 -0.05 -0.04 -0.11 0.05 0.09 -0.01 0.00 20 1 -0.02 0.06 0.05 -0.05 0.11 0.05 -0.09 -0.01 0.00 21 1 0.16 0.01 -0.17 -0.08 -0.11 0.04 -0.11 -0.04 0.16 22 1 -0.26 0.03 0.02 -0.06 -0.19 0.02 0.41 -0.10 -0.08 23 1 0.02 -0.01 -0.01 0.54 -0.06 -0.13 -0.03 0.03 0.00 22 23 24 A A A Frequencies -- 988.5815 1000.1637 1034.7170 Red. masses -- 1.8841 1.7089 2.0044 Frc consts -- 1.0849 1.0072 1.2644 IR Inten -- 42.0521 14.4101 3.5333 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.02 0.01 0.00 0.00 -0.01 -0.02 0.15 2 6 -0.05 0.01 -0.02 0.01 0.00 0.00 -0.01 0.02 0.15 3 6 0.00 -0.02 0.00 -0.04 0.01 0.01 0.02 0.11 -0.07 4 6 0.07 0.01 0.03 -0.05 0.05 0.02 0.00 -0.02 -0.04 5 6 -0.07 0.01 -0.03 -0.05 -0.05 0.02 0.00 0.02 -0.04 6 1 0.19 0.06 -0.04 -0.05 -0.03 0.02 0.00 0.13 0.07 7 1 -0.19 0.07 0.04 -0.05 0.03 0.02 0.00 -0.13 0.07 8 8 0.03 0.08 -0.01 -0.01 -0.01 -0.04 -0.01 0.02 -0.01 9 8 -0.03 0.08 0.01 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 10 6 0.00 -0.03 0.00 -0.04 -0.01 0.01 0.02 -0.11 -0.07 11 1 -0.04 -0.02 -0.03 -0.08 -0.01 0.10 0.13 -0.10 -0.29 12 6 0.04 0.00 0.05 0.05 -0.04 -0.02 0.00 0.02 -0.01 13 1 0.17 0.05 -0.14 0.00 -0.09 0.00 -0.01 -0.03 -0.03 14 1 -0.16 0.02 0.01 0.03 -0.04 -0.01 0.16 0.23 -0.08 15 6 -0.04 0.00 -0.05 0.05 0.04 -0.02 0.00 -0.02 -0.01 16 6 0.00 -0.18 0.00 0.16 0.00 0.10 -0.01 0.00 0.04 17 1 0.00 0.23 0.00 -0.53 0.00 0.18 -0.10 0.00 0.04 18 1 0.00 -0.61 0.00 0.30 0.00 -0.68 0.01 0.00 -0.06 19 1 -0.35 -0.05 -0.01 -0.04 -0.02 0.01 -0.14 0.40 -0.22 20 1 0.35 -0.05 0.01 -0.04 0.02 0.01 -0.14 -0.40 -0.22 21 1 -0.17 0.05 0.14 0.00 0.09 0.00 -0.01 0.03 -0.03 22 1 0.16 0.02 -0.01 0.03 0.04 -0.01 0.16 -0.23 -0.08 23 1 0.04 -0.02 0.03 -0.08 0.01 0.10 0.13 0.10 -0.29 25 26 27 A A A Frequencies -- 1049.6918 1061.9862 1067.7954 Red. masses -- 2.2872 1.6435 1.3033 Frc consts -- 1.4848 1.0921 0.8755 IR Inten -- 2.2172 2.8548 4.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 0.00 -0.01 -0.01 0.01 3 6 0.06 -0.02 0.04 -0.09 0.01 0.00 0.05 0.01 -0.01 4 6 0.03 -0.09 -0.06 -0.06 0.02 0.04 -0.05 -0.01 0.00 5 6 0.03 0.09 -0.06 0.06 0.02 -0.04 0.05 -0.01 0.00 6 1 0.04 -0.09 0.02 -0.05 -0.02 0.01 0.02 -0.06 0.05 7 1 0.04 0.09 0.02 0.05 -0.02 -0.01 -0.02 -0.06 -0.05 8 8 -0.01 0.10 -0.03 0.07 0.00 -0.01 0.03 -0.04 0.02 9 8 -0.01 -0.10 -0.03 -0.07 0.00 0.01 -0.03 -0.04 -0.02 10 6 0.06 0.02 0.04 0.09 0.01 0.00 -0.05 0.01 0.01 11 1 -0.03 0.02 -0.04 0.44 0.00 0.04 -0.29 0.01 0.06 12 6 -0.03 0.03 0.03 -0.09 -0.02 0.00 0.04 0.01 -0.01 13 1 0.16 0.30 -0.06 -0.16 -0.07 0.10 0.04 0.02 -0.03 14 1 -0.16 -0.20 0.10 -0.02 -0.18 0.06 0.04 0.10 -0.04 15 6 -0.03 -0.03 0.03 0.09 -0.02 0.00 -0.04 0.01 0.01 16 6 -0.08 0.00 0.18 0.00 -0.04 0.00 0.00 0.07 0.00 17 1 -0.35 0.00 0.18 0.00 0.46 0.00 0.00 0.68 0.00 18 1 0.00 0.00 -0.12 0.00 -0.20 0.00 0.00 -0.41 0.00 19 1 0.28 0.25 -0.12 0.00 0.24 -0.12 0.25 0.03 -0.01 20 1 0.28 -0.25 -0.12 0.00 0.24 0.12 -0.25 0.03 0.01 21 1 0.16 -0.30 -0.06 0.16 -0.07 -0.10 -0.04 0.02 0.03 22 1 -0.16 0.20 0.10 0.02 -0.18 -0.06 -0.04 0.10 0.04 23 1 -0.03 -0.02 -0.04 -0.44 0.00 -0.04 0.29 0.01 -0.06 28 29 30 A A A Frequencies -- 1081.5500 1086.4547 1108.7892 Red. masses -- 2.9798 1.5287 1.5153 Frc consts -- 2.0537 1.0631 1.0976 IR Inten -- 14.1799 14.3560 40.5220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.02 0.01 -0.03 2 6 0.01 0.01 -0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 3 6 -0.03 -0.01 0.02 0.02 0.02 0.02 -0.07 -0.01 0.03 4 6 0.19 -0.01 -0.10 -0.09 -0.04 0.01 -0.05 0.05 -0.01 5 6 -0.19 -0.01 0.10 -0.09 0.04 0.01 -0.05 -0.05 -0.01 6 1 -0.02 0.12 -0.09 -0.01 -0.12 0.10 -0.08 -0.22 0.12 7 1 0.02 0.12 0.09 -0.01 0.12 0.09 -0.08 0.22 0.12 8 8 -0.09 -0.06 0.08 0.02 -0.06 0.01 0.05 -0.01 -0.01 9 8 0.09 -0.06 -0.08 0.02 0.06 0.01 0.05 0.01 -0.01 10 6 0.03 -0.01 -0.02 0.02 -0.02 0.02 -0.07 0.01 0.03 11 1 0.29 -0.01 -0.23 -0.01 -0.02 -0.19 0.30 0.02 0.30 12 6 0.00 -0.02 0.01 0.02 0.02 0.02 0.04 0.04 -0.02 13 1 0.03 -0.01 -0.02 0.24 0.32 -0.11 -0.08 -0.14 0.04 14 1 -0.04 -0.08 0.03 -0.20 -0.29 0.11 0.00 -0.01 0.00 15 6 0.00 -0.02 -0.01 0.02 -0.02 0.02 0.04 -0.04 -0.02 16 6 0.00 0.18 0.00 0.07 0.00 -0.09 -0.07 0.00 0.02 17 1 0.00 0.18 0.00 0.15 0.00 -0.08 0.06 0.00 0.00 18 1 0.00 -0.56 0.00 0.06 0.00 -0.05 -0.07 0.00 0.12 19 1 -0.06 0.25 -0.05 -0.24 0.16 -0.06 0.04 0.38 -0.20 20 1 0.06 0.25 0.05 -0.24 -0.16 -0.06 0.04 -0.38 -0.20 21 1 -0.02 -0.01 0.02 0.24 -0.32 -0.11 -0.08 0.14 0.04 22 1 0.04 -0.08 -0.03 -0.20 0.29 0.11 0.00 0.01 0.00 23 1 -0.29 -0.01 0.22 -0.01 0.02 -0.19 0.30 -0.02 0.30 31 32 33 A A A Frequencies -- 1115.1735 1115.5410 1144.3872 Red. masses -- 1.3606 1.3125 1.1290 Frc consts -- 0.9969 0.9623 0.8711 IR Inten -- 0.6859 0.9046 0.3648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 2 6 0.00 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.02 0.01 3 6 0.05 -0.03 -0.04 -0.01 0.00 0.06 0.01 0.01 -0.03 4 6 0.00 0.04 0.00 -0.05 -0.01 -0.01 0.03 0.00 -0.01 5 6 0.01 -0.04 0.01 0.04 0.00 0.01 -0.04 0.00 0.01 6 1 0.05 0.36 -0.28 0.01 0.13 -0.10 -0.01 -0.17 0.12 7 1 0.05 -0.33 -0.25 -0.02 0.19 0.15 0.01 -0.17 -0.12 8 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 10 6 0.05 0.02 -0.05 0.00 -0.01 -0.05 -0.01 0.01 0.03 11 1 0.00 0.03 0.35 0.04 -0.02 -0.41 0.11 0.02 0.42 12 6 -0.03 -0.08 0.04 0.01 0.00 0.08 0.03 0.00 0.03 13 1 0.06 0.03 -0.03 -0.12 -0.41 -0.01 -0.10 -0.27 0.04 14 1 -0.09 -0.08 0.03 0.00 0.33 -0.07 0.12 0.32 -0.08 15 6 -0.04 0.08 0.03 -0.01 -0.01 -0.09 -0.03 0.00 -0.03 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 17 1 0.02 0.01 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 18 1 -0.01 0.01 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 19 1 -0.16 0.24 -0.12 0.05 -0.11 0.05 -0.04 0.19 -0.07 20 1 -0.16 -0.26 -0.13 -0.02 -0.06 -0.03 0.04 0.19 0.07 21 1 0.08 -0.11 -0.03 0.11 -0.40 0.01 0.10 -0.27 -0.04 22 1 -0.09 0.13 0.04 0.01 0.31 0.06 -0.12 0.32 0.08 23 1 -0.01 -0.03 0.42 -0.04 -0.02 0.34 -0.11 0.02 -0.42 34 35 36 A A A Frequencies -- 1145.2179 1155.9887 1183.8921 Red. masses -- 4.0691 1.7000 1.4832 Frc consts -- 3.1443 1.3384 1.2248 IR Inten -- 155.2259 6.0753 2.3103 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.00 0.00 2 6 0.01 -0.02 -0.04 -0.02 -0.02 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.04 0.02 0.12 -0.02 0.00 -0.05 0.03 0.01 4 6 0.19 -0.08 -0.05 -0.08 -0.06 -0.01 -0.02 0.02 0.01 5 6 0.18 0.08 -0.05 -0.08 0.06 -0.01 -0.02 -0.02 0.01 6 1 -0.03 -0.23 0.12 0.08 -0.31 0.22 -0.01 0.20 -0.15 7 1 -0.03 0.22 0.11 0.08 0.31 0.22 -0.01 -0.20 -0.15 8 8 -0.18 -0.03 0.09 0.02 -0.01 -0.01 0.02 0.00 0.00 9 8 -0.18 0.03 0.09 0.02 0.01 -0.01 0.02 0.00 0.00 10 6 -0.03 0.04 0.02 0.12 0.02 0.00 -0.05 -0.03 0.01 11 1 0.02 0.05 0.30 -0.19 0.04 0.24 -0.30 0.00 0.24 12 6 0.00 0.10 -0.01 -0.06 -0.04 0.00 0.04 0.13 -0.01 13 1 -0.08 -0.03 0.03 -0.04 0.02 0.03 0.21 0.33 -0.11 14 1 0.03 0.11 -0.02 0.27 0.35 -0.10 0.15 0.26 -0.06 15 6 0.00 -0.10 -0.01 -0.06 0.04 0.00 0.04 -0.13 -0.01 16 6 0.19 0.00 -0.12 0.01 0.00 -0.01 -0.01 0.00 0.00 17 1 -0.13 0.00 -0.03 0.06 0.00 -0.02 0.03 0.00 0.00 18 1 0.13 0.00 -0.13 0.03 0.00 -0.05 -0.01 0.00 0.00 19 1 -0.15 0.36 -0.16 -0.09 0.03 0.01 0.08 -0.03 0.02 20 1 -0.15 -0.35 -0.16 -0.09 -0.03 0.00 0.08 0.03 0.02 21 1 -0.07 0.02 0.03 -0.04 -0.02 0.03 0.21 -0.34 -0.11 22 1 0.03 -0.10 -0.02 0.27 -0.35 -0.10 0.15 -0.26 -0.06 23 1 0.01 -0.05 0.28 -0.19 -0.04 0.25 -0.30 0.00 0.24 37 38 39 A A A Frequencies -- 1194.8996 1214.0352 1216.3445 Red. masses -- 1.8936 1.6059 1.6131 Frc consts -- 1.5930 1.3945 1.4061 IR Inten -- 0.7932 9.9138 0.6392 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.04 2 6 -0.03 0.01 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.04 3 6 0.16 0.01 -0.01 0.02 0.03 0.06 0.02 -0.03 -0.05 4 6 -0.02 -0.03 -0.02 -0.08 -0.05 -0.04 0.06 0.10 0.08 5 6 0.02 -0.03 0.02 -0.09 0.05 -0.04 -0.06 0.10 -0.08 6 1 0.04 0.00 0.01 0.05 0.24 -0.18 0.00 0.05 -0.02 7 1 -0.04 0.00 -0.01 0.04 -0.24 -0.18 0.00 0.06 0.03 8 8 0.01 0.03 -0.03 -0.03 -0.05 0.04 -0.01 -0.03 0.01 9 8 -0.01 0.03 0.03 -0.03 0.05 0.04 0.01 -0.03 -0.01 10 6 -0.16 0.01 0.01 0.02 -0.03 0.06 -0.02 -0.03 0.05 11 1 0.50 -0.01 -0.18 0.16 -0.03 -0.04 0.31 -0.02 0.09 12 6 0.08 0.00 -0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.01 13 1 0.08 0.02 -0.05 -0.05 -0.10 0.01 -0.01 -0.03 0.02 14 1 -0.08 -0.11 0.01 0.09 0.03 -0.01 0.06 0.06 -0.02 15 6 -0.08 0.00 0.03 0.00 0.02 -0.01 -0.01 -0.01 0.01 16 6 0.00 -0.04 0.00 0.06 0.00 -0.05 0.00 0.01 0.00 17 1 0.00 -0.14 0.00 0.05 0.00 -0.03 0.00 0.27 0.00 18 1 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 0.10 0.00 19 1 0.32 0.17 -0.06 0.57 0.08 -0.02 0.11 -0.51 0.21 20 1 -0.32 0.17 0.06 0.57 -0.08 -0.02 -0.12 -0.50 -0.21 21 1 -0.08 0.02 0.05 -0.05 0.10 0.01 0.01 -0.03 -0.02 22 1 0.08 -0.11 -0.01 0.09 -0.03 -0.01 -0.06 0.06 0.02 23 1 -0.50 -0.01 0.18 0.16 0.03 -0.04 -0.31 -0.02 -0.09 40 41 42 A A A Frequencies -- 1232.1418 1234.1966 1265.9648 Red. masses -- 1.6107 1.8896 1.4284 Frc consts -- 1.4407 1.6958 1.3488 IR Inten -- 3.6952 3.3519 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 -0.05 -0.02 2 6 0.01 0.00 0.03 0.00 0.00 0.01 0.00 -0.05 0.02 3 6 -0.07 0.00 -0.07 0.01 -0.05 -0.06 0.00 0.01 0.12 4 6 0.08 -0.01 0.05 0.02 0.16 0.01 0.00 0.01 -0.02 5 6 -0.08 0.00 -0.05 0.02 -0.16 0.01 0.00 0.01 0.02 6 1 -0.02 -0.02 0.04 -0.02 -0.22 0.17 0.03 0.34 -0.27 7 1 0.02 -0.03 -0.04 -0.02 0.22 0.17 -0.03 0.34 0.27 8 8 0.04 0.03 -0.05 -0.02 -0.03 0.03 0.02 0.01 -0.02 9 8 -0.04 0.03 0.05 -0.02 0.03 0.03 -0.02 0.01 0.02 10 6 0.07 0.00 0.07 0.01 0.05 -0.06 0.00 0.01 -0.12 11 1 -0.16 -0.01 -0.23 -0.21 0.03 -0.22 0.00 0.03 0.39 12 6 -0.03 0.00 0.00 -0.02 -0.05 0.02 -0.02 0.01 0.03 13 1 -0.04 -0.05 0.01 0.15 0.18 -0.10 0.08 -0.01 -0.12 14 1 0.12 0.04 0.00 0.03 0.06 -0.01 -0.02 -0.08 0.05 15 6 0.03 0.00 0.00 -0.02 0.05 0.02 0.02 0.01 -0.03 16 6 0.00 -0.03 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 17 1 0.00 -0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 18 1 0.00 -0.31 0.00 -0.04 0.00 0.13 0.00 -0.18 0.00 19 1 0.50 0.05 -0.03 0.42 0.17 -0.10 0.26 -0.04 0.04 20 1 -0.51 0.05 0.03 0.41 -0.17 -0.11 -0.26 -0.04 -0.04 21 1 0.04 -0.05 -0.01 0.15 -0.18 -0.10 -0.08 -0.01 0.12 22 1 -0.12 0.04 0.00 0.03 -0.06 -0.01 0.02 -0.08 -0.05 23 1 0.17 0.00 0.23 -0.21 -0.03 -0.21 -0.01 0.02 -0.39 43 44 45 A A A Frequencies -- 1269.7988 1284.4979 1290.7482 Red. masses -- 1.6483 1.1251 1.1237 Frc consts -- 1.5659 1.0937 1.1030 IR Inten -- 9.2685 19.2212 3.7919 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.02 0.02 0.00 0.00 0.01 2 6 0.01 0.00 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 3 6 -0.10 -0.01 -0.07 0.02 -0.01 0.00 0.00 0.00 -0.02 4 6 0.02 -0.07 0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 5 6 0.02 0.07 0.02 -0.01 -0.01 0.01 0.02 -0.01 0.00 6 1 -0.05 -0.09 0.08 0.00 -0.10 0.07 -0.01 -0.03 0.03 7 1 -0.05 0.09 0.08 0.00 -0.10 -0.07 -0.01 0.03 0.03 8 8 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.01 9 8 0.00 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.01 10 6 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.00 0.00 -0.02 11 1 0.43 0.01 0.14 0.01 -0.01 -0.02 -0.02 0.00 0.03 12 6 0.00 -0.09 0.02 -0.04 0.03 0.02 -0.01 0.01 0.01 13 1 0.25 0.30 -0.13 0.18 -0.17 -0.42 0.02 -0.07 -0.09 14 1 0.09 0.17 -0.06 0.42 -0.16 0.14 0.05 -0.09 0.05 15 6 0.00 0.09 0.02 0.04 0.03 -0.02 -0.01 -0.01 0.01 16 6 0.01 0.00 0.00 0.00 -0.03 0.00 -0.06 0.00 0.05 17 1 0.02 0.00 0.00 0.00 0.14 0.00 0.70 0.00 -0.10 18 1 0.02 0.00 -0.04 0.00 0.15 0.00 0.12 0.00 -0.65 19 1 0.10 -0.14 0.10 0.01 0.01 0.00 0.06 0.01 -0.01 20 1 0.10 0.14 0.10 -0.01 0.01 0.00 0.06 0.00 -0.01 21 1 0.25 -0.30 -0.13 -0.18 -0.17 0.42 0.02 0.07 -0.09 22 1 0.08 -0.17 -0.06 -0.42 -0.16 -0.14 0.05 0.09 0.05 23 1 0.43 -0.01 0.14 -0.01 -0.01 0.02 -0.02 0.00 0.03 46 47 48 A A A Frequencies -- 1293.3553 1293.8546 1296.3118 Red. masses -- 1.6099 1.1333 1.6135 Frc consts -- 1.5866 1.1178 1.5975 IR Inten -- 6.4540 22.7076 0.2198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.08 0.00 0.00 -0.01 0.01 -0.03 -0.07 2 6 0.00 0.05 -0.08 0.00 0.00 -0.01 -0.01 -0.03 0.07 3 6 0.02 -0.02 0.04 0.00 -0.01 0.03 0.01 0.00 -0.07 4 6 -0.06 0.04 0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 5 6 0.06 0.04 -0.02 0.01 -0.01 -0.01 0.06 0.02 -0.02 6 1 -0.01 -0.26 0.17 0.01 0.03 -0.03 0.01 0.14 -0.08 7 1 0.01 -0.26 -0.17 0.01 -0.03 -0.03 -0.01 0.14 0.08 8 8 0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 9 8 -0.04 -0.02 0.01 -0.01 0.00 0.00 -0.02 -0.02 0.00 10 6 -0.02 -0.02 -0.04 0.00 0.01 0.03 -0.01 0.00 0.07 11 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 -0.04 12 6 -0.04 -0.04 0.02 0.04 -0.04 -0.02 0.04 0.07 -0.03 13 1 0.12 0.18 -0.07 -0.12 0.26 0.39 -0.13 -0.34 -0.05 14 1 0.08 0.14 -0.04 -0.33 0.28 -0.17 0.05 -0.28 0.11 15 6 0.03 -0.04 -0.02 0.04 0.04 -0.02 -0.04 0.07 0.03 16 6 0.00 0.10 0.00 -0.02 0.00 0.01 0.00 0.09 0.00 17 1 0.00 -0.47 0.00 0.18 0.00 -0.03 0.00 -0.34 0.00 18 1 0.00 -0.52 0.00 0.03 0.00 -0.16 0.00 -0.39 0.00 19 1 -0.07 -0.15 0.07 -0.03 0.05 -0.03 -0.29 -0.04 0.01 20 1 0.07 -0.15 -0.07 -0.02 -0.05 -0.03 0.29 -0.04 -0.01 21 1 -0.12 0.19 0.06 -0.12 -0.25 0.39 0.13 -0.34 0.04 22 1 -0.07 0.14 0.04 -0.34 -0.28 -0.17 -0.05 -0.28 -0.11 23 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 0.04 49 50 51 A A A Frequencies -- 1312.0244 1332.4850 1746.3898 Red. masses -- 1.7593 1.7874 8.3672 Frc consts -- 1.7843 1.8698 15.0353 IR Inten -- 19.9098 16.7108 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.01 0.05 0.10 0.00 0.57 0.05 2 6 0.01 0.00 -0.06 0.01 0.05 -0.10 0.00 -0.57 0.05 3 6 -0.03 -0.05 0.14 -0.02 -0.06 0.08 0.00 0.04 0.00 4 6 0.03 0.04 -0.01 0.04 0.02 0.00 0.00 -0.01 0.00 5 6 0.03 -0.04 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 6 1 0.00 0.11 -0.13 -0.02 -0.26 0.15 0.03 -0.15 -0.29 7 1 0.00 -0.11 -0.13 0.02 -0.26 -0.15 0.03 0.15 -0.29 8 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.05 0.14 0.02 -0.06 -0.08 0.00 -0.04 0.00 11 1 0.08 0.02 -0.31 -0.08 -0.03 0.11 0.02 0.01 -0.24 12 6 -0.03 -0.06 -0.01 0.07 0.07 -0.02 0.00 0.01 0.00 13 1 0.13 0.04 -0.18 -0.18 -0.28 0.10 0.00 -0.01 0.00 14 1 0.40 0.16 -0.03 -0.27 -0.33 0.09 -0.01 -0.01 0.00 15 6 -0.03 0.06 -0.01 -0.07 0.07 0.02 0.00 -0.01 0.00 16 6 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.07 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 18 1 0.00 0.00 -0.06 0.00 0.03 0.00 0.00 0.00 0.00 19 1 -0.27 0.12 -0.08 0.18 -0.08 0.04 0.01 -0.01 0.01 20 1 -0.27 -0.12 -0.08 -0.18 -0.08 -0.04 0.01 0.01 0.01 21 1 0.13 -0.04 -0.18 0.18 -0.28 -0.10 0.00 0.01 0.00 22 1 0.39 -0.16 -0.03 0.27 -0.33 -0.09 -0.01 0.01 0.00 23 1 0.08 -0.02 -0.31 0.08 -0.03 -0.11 0.02 -0.01 -0.24 52 53 54 A A A Frequencies -- 2660.1320 2666.5554 2688.5958 Red. masses -- 1.0895 1.0812 1.0921 Frc consts -- 4.5424 4.5297 4.6512 IR Inten -- 22.4095 0.1325 66.9404 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 -0.02 0.00 -0.05 -0.03 0.00 -0.06 13 1 0.00 0.00 0.00 0.40 -0.18 0.24 0.39 -0.18 0.23 14 1 0.00 0.00 0.00 -0.08 0.19 0.46 -0.08 0.19 0.46 15 6 0.00 0.00 0.00 0.02 0.00 0.05 -0.03 0.00 -0.06 16 6 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.47 0.00 0.08 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 20 1 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 21 1 0.00 0.00 0.00 -0.40 -0.18 -0.24 0.39 0.18 0.23 22 1 0.00 0.00 0.00 0.08 0.19 -0.46 -0.07 -0.19 0.46 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 55 56 57 A A A Frequencies -- 2695.8171 2702.4529 2705.2807 Red. masses -- 1.0673 1.0614 1.0496 Frc consts -- 4.5702 4.5674 4.5257 IR Inten -- 17.4274 69.6840 41.2144 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 6 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 0.01 -0.02 5 6 0.00 -0.03 -0.05 0.00 0.02 0.04 0.00 -0.01 -0.02 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 14 1 0.00 0.01 0.02 0.01 -0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.05 0.00 0.02 17 1 0.00 0.00 0.00 -0.05 0.00 -0.23 -0.09 0.00 -0.43 18 1 0.00 0.00 0.00 0.38 0.00 0.09 0.76 0.00 0.18 19 1 -0.03 0.29 0.65 0.02 -0.25 -0.56 -0.01 0.13 0.28 20 1 0.02 0.28 -0.64 0.02 0.25 -0.57 -0.01 -0.13 0.28 21 1 -0.02 -0.01 -0.01 -0.04 -0.02 -0.02 0.02 0.01 0.01 22 1 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 0.00 0.01 23 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 58 59 60 A A A Frequencies -- 2717.5679 2719.0292 2748.0145 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6449 4.6532 4.6801 IR Inten -- 97.6115 1.4554 27.5047 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 -0.03 0.00 0.04 0.05 0.00 0.00 0.00 7 1 0.00 -0.02 0.03 0.00 -0.04 0.05 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 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 11 1 0.01 0.73 -0.03 0.01 0.66 -0.03 0.00 0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 -0.01 13 1 0.02 -0.01 0.01 0.03 -0.02 0.02 -0.35 0.15 -0.24 14 1 0.00 -0.01 -0.03 0.00 -0.02 -0.04 -0.04 0.16 0.42 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 19 1 0.00 0.02 0.04 0.00 0.04 0.08 0.00 0.00 0.00 20 1 0.00 0.02 -0.04 0.00 -0.04 0.09 0.00 0.00 -0.01 21 1 -0.02 -0.01 -0.01 0.03 0.02 0.02 0.42 0.18 0.29 22 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.05 0.19 -0.50 23 1 -0.01 0.67 0.03 0.01 -0.72 -0.03 0.00 0.04 0.00 61 62 63 A A A Frequencies -- 2748.6665 2766.0245 2778.6483 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8301 4.9340 IR Inten -- 55.7834 93.7511 73.7380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.05 0.42 0.56 -0.05 0.42 0.56 7 1 0.00 -0.02 0.03 0.05 0.42 -0.56 -0.05 -0.42 0.56 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 0.01 0.00 11 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 12 6 0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.42 0.18 -0.29 0.00 0.00 0.00 0.02 -0.01 0.01 14 1 -0.05 0.18 0.50 0.00 0.00 0.00 0.00 -0.01 -0.02 15 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 21 1 -0.36 -0.15 -0.24 0.00 0.00 0.00 0.02 0.01 0.01 22 1 -0.04 -0.15 0.42 0.00 0.00 0.00 0.00 0.01 -0.02 23 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 890.337441543.894241700.14790 X 0.99970 -0.00001 -0.02439 Y 0.00001 1.00000 -0.00004 Z 0.02439 0.00004 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02703 1.16895 1.06152 Zero-point vibrational energy 485010.4 (Joules/Mol) 115.92027 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.94 266.13 322.64 343.62 456.85 (Kelvin) 507.12 540.75 657.88 759.18 847.72 894.39 992.72 1084.53 1132.42 1201.10 1285.64 1312.61 1330.36 1373.51 1389.29 1390.12 1422.35 1439.01 1488.73 1510.27 1527.96 1536.32 1556.11 1563.16 1595.30 1604.48 1605.01 1646.52 1647.71 1663.21 1703.35 1719.19 1746.72 1750.05 1772.78 1775.73 1821.44 1826.96 1848.10 1857.10 1860.85 1861.57 1865.10 1887.71 1917.15 2512.66 3827.33 3836.57 3868.28 3878.67 3888.22 3892.29 3909.97 3912.07 3953.78 3954.71 3979.69 3997.85 Zero-point correction= 0.184731 (Hartree/Particle) Thermal correction to Energy= 0.193001 Thermal correction to Enthalpy= 0.193945 Thermal correction to Gibbs Free Energy= 0.151860 Sum of electronic and zero-point Energies= 0.070673 Sum of electronic and thermal Energies= 0.078944 Sum of electronic and thermal Enthalpies= 0.079888 Sum of electronic and thermal Free Energies= 0.037803 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.110 34.990 88.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.332 29.028 18.370 Vibration 1 0.604 1.948 3.427 Vibration 2 0.631 1.860 2.278 Vibration 3 0.649 1.804 1.925 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.522 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.141015D-69 -69.850734 -160.837259 Total V=0 0.131617D+16 15.119313 34.813505 Vib (Bot) 0.349551D-83 -83.456489 -192.165668 Vib (Bot) 1 0.202266D+01 0.305923 0.704414 Vib (Bot) 2 0.108398D+01 0.035019 0.080635 Vib (Bot) 3 0.880509D+00 -0.055266 -0.127255 Vib (Bot) 4 0.821457D+00 -0.085415 -0.196676 Vib (Bot) 5 0.592893D+00 -0.227024 -0.522741 Vib (Bot) 6 0.522618D+00 -0.281816 -0.648905 Vib (Bot) 7 0.482459D+00 -0.316540 -0.728860 Vib (Bot) 8 0.372826D+00 -0.428494 -0.986644 Vib (Bot) 9 0.303751D+00 -0.517482 -1.191546 Vib (Bot) 10 0.256240D+00 -0.591354 -1.361642 Vib (V=0) 0.326255D+02 1.513558 3.485096 Vib (V=0) 1 0.258354D+01 0.412216 0.949162 Vib (V=0) 2 0.169373D+01 0.228845 0.526936 Vib (V=0) 3 0.151257D+01 0.179715 0.413810 Vib (V=0) 4 0.146166D+01 0.164847 0.379573 Vib (V=0) 5 0.127558D+01 0.105707 0.243400 Vib (V=0) 6 0.122328D+01 0.087525 0.201533 Vib (V=0) 7 0.119481D+01 0.077300 0.177991 Vib (V=0) 8 0.112370D+01 0.050650 0.116625 Vib (V=0) 9 0.108503D+01 0.035443 0.081611 Vib (V=0) 10 0.106184D+01 0.026057 0.059999 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547238D+06 5.738176 13.212638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054794 -0.000064289 -0.000089921 2 6 0.000057157 0.000071196 0.000053948 3 6 -0.000005731 -0.000007450 0.000003979 4 6 -0.000021496 -0.000049693 0.000012143 5 6 0.000083202 -0.000020737 0.000010912 6 1 0.000012133 -0.000002352 0.000009544 7 1 -0.000015480 -0.000002213 -0.000000320 8 8 0.000022091 0.000031873 -0.000021251 9 8 -0.000057758 0.000018557 -0.000055671 10 6 -0.000007634 0.000030066 0.000026314 11 1 0.000012147 0.000000178 -0.000009828 12 6 0.000000529 0.000014019 0.000074108 13 1 0.000010203 0.000000836 0.000001106 14 1 0.000013430 0.000003360 0.000005850 15 6 -0.000026653 -0.000023168 -0.000070740 16 6 0.000044405 -0.000076162 0.000052360 17 1 -0.000027328 0.000070708 -0.000022893 18 1 -0.000002668 0.000013146 -0.000011893 19 1 -0.000003833 -0.000016649 0.000014923 20 1 -0.000005500 0.000023130 -0.000012380 21 1 -0.000029454 0.000002137 0.000002509 22 1 -0.000007843 -0.000005319 -0.000007741 23 1 0.000010876 -0.000011172 0.000034942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089921 RMS 0.000034336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099721 RMS 0.000016586 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 --- 0.00222 0.00424 0.00586 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03058 0.03171 0.03240 0.03743 0.03915 Eigenvalues --- 0.03939 0.04088 0.04771 0.04967 0.05628 Eigenvalues --- 0.05808 0.06161 0.06203 0.06532 0.07039 Eigenvalues --- 0.07176 0.07188 0.07642 0.07918 0.08492 Eigenvalues --- 0.09001 0.09541 0.09741 0.09753 0.10038 Eigenvalues --- 0.14218 0.16117 0.18071 0.22174 0.23157 Eigenvalues --- 0.23588 0.24645 0.25109 0.25207 0.25388 Eigenvalues --- 0.25392 0.25539 0.25608 0.25892 0.26697 Eigenvalues --- 0.27422 0.28014 0.29408 0.30036 0.30075 Eigenvalues --- 0.30574 0.31556 0.33291 0.33938 0.34234 Eigenvalues --- 0.42123 0.46273 0.64231 Angle between quadratic step and forces= 71.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040023 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53466 0.00010 0.00000 0.00016 0.00016 2.53482 R2 2.03748 0.00000 0.00000 -0.00002 -0.00002 2.03747 R3 2.86178 -0.00001 0.00000 -0.00003 -0.00003 2.86175 R4 2.86179 -0.00001 0.00000 -0.00003 -0.00003 2.86175 R5 2.03742 0.00001 0.00000 0.00005 0.00005 2.03747 R6 2.93529 -0.00001 0.00000 0.00000 0.00000 2.93529 R7 2.93741 0.00003 0.00000 0.00011 0.00011 2.93752 R8 2.09212 0.00002 0.00000 0.00006 0.00006 2.09219 R9 2.94567 -0.00002 0.00000 -0.00012 -0.00012 2.94554 R10 2.72907 -0.00004 0.00000 -0.00014 -0.00014 2.72893 R11 2.09004 0.00002 0.00000 0.00012 0.00012 2.09015 R12 2.72897 -0.00003 0.00000 -0.00004 -0.00004 2.72893 R13 2.93544 -0.00003 0.00000 -0.00015 -0.00015 2.93529 R14 2.09012 -0.00001 0.00000 0.00003 0.00003 2.09015 R15 2.72100 0.00001 0.00000 0.00012 0.00012 2.72112 R16 2.72091 0.00003 0.00000 0.00021 0.00021 2.72112 R17 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R18 2.93760 -0.00004 0.00000 -0.00008 -0.00008 2.93752 R19 2.08707 0.00000 0.00000 0.00005 0.00005 2.08711 R20 2.08389 -0.00001 0.00000 -0.00001 -0.00001 2.08388 R21 2.92274 -0.00007 0.00000 -0.00019 -0.00019 2.92255 R22 2.08722 -0.00003 0.00000 -0.00011 -0.00011 2.08711 R23 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R24 2.07714 -0.00007 0.00000 -0.00029 -0.00029 2.07685 R25 2.07533 -0.00001 0.00000 -0.00007 -0.00007 2.07526 A1 2.20490 0.00002 0.00000 0.00015 0.00015 2.20505 A2 2.00119 -0.00002 0.00000 -0.00011 -0.00011 2.00108 A3 2.07709 0.00000 0.00000 -0.00004 -0.00004 2.07706 A4 2.00103 -0.00001 0.00000 0.00006 0.00006 2.00108 A5 2.20507 0.00001 0.00000 -0.00003 -0.00003 2.20505 A6 2.07708 0.00000 0.00000 -0.00003 -0.00003 2.07706 A7 1.90120 0.00002 0.00000 0.00017 0.00017 1.90137 A8 1.87236 0.00000 0.00000 -0.00006 -0.00006 1.87230 A9 1.95878 -0.00001 0.00000 -0.00018 -0.00018 1.95860 A10 1.85060 -0.00003 0.00000 -0.00019 -0.00019 1.85041 A11 1.92734 0.00000 0.00000 -0.00010 -0.00010 1.92724 A12 1.94932 0.00002 0.00000 0.00036 0.00036 1.94969 A13 1.91421 0.00000 0.00000 0.00001 0.00001 1.91422 A14 1.94906 -0.00001 0.00000 0.00010 0.00010 1.94916 A15 1.95567 0.00000 0.00000 -0.00012 -0.00012 1.95555 A16 1.83180 0.00001 0.00000 0.00003 0.00003 1.83183 A17 1.99424 0.00000 0.00000 -0.00011 -0.00011 1.99413 A18 1.81326 0.00000 0.00000 0.00010 0.00010 1.81336 A19 1.83176 0.00002 0.00000 0.00007 0.00007 1.83183 A20 1.91417 0.00001 0.00000 0.00005 0.00005 1.91422 A21 1.99414 -0.00001 0.00000 -0.00002 -0.00002 1.99413 A22 1.94887 0.00000 0.00000 0.00029 0.00029 1.94916 A23 1.81367 -0.00001 0.00000 -0.00030 -0.00030 1.81336 A24 1.95563 0.00000 0.00000 -0.00008 -0.00008 1.95555 A25 1.90029 -0.00001 0.00000 -0.00014 -0.00014 1.90015 A26 1.90032 -0.00003 0.00000 -0.00017 -0.00017 1.90015 A27 1.90126 0.00002 0.00000 0.00011 0.00011 1.90137 A28 1.95867 -0.00001 0.00000 -0.00006 -0.00006 1.95860 A29 1.87227 0.00001 0.00000 0.00003 0.00003 1.87230 A30 1.92706 0.00001 0.00000 0.00018 0.00018 1.92724 A31 1.85055 -0.00002 0.00000 -0.00015 -0.00015 1.85041 A32 1.94980 0.00000 0.00000 -0.00011 -0.00011 1.94969 A33 1.90656 -0.00001 0.00000 -0.00001 -0.00001 1.90655 A34 1.92597 0.00000 0.00000 0.00006 0.00006 1.92603 A35 1.91797 0.00003 0.00000 0.00014 0.00014 1.91811 A36 1.85323 0.00001 0.00000 0.00000 0.00000 1.85323 A37 1.92466 -0.00001 0.00000 -0.00011 -0.00011 1.92455 A38 1.93441 -0.00002 0.00000 -0.00009 -0.00009 1.93433 A39 1.91819 0.00000 0.00000 -0.00008 -0.00008 1.91811 A40 1.90646 0.00001 0.00000 0.00009 0.00009 1.90655 A41 1.92600 0.00001 0.00000 0.00003 0.00003 1.92603 A42 1.92455 0.00000 0.00000 0.00000 0.00000 1.92455 A43 1.93438 -0.00001 0.00000 -0.00005 -0.00005 1.93433 A44 1.85321 0.00000 0.00000 0.00002 0.00002 1.85323 A45 1.85488 0.00001 0.00000 -0.00009 -0.00009 1.85478 A46 1.91553 -0.00001 0.00000 -0.00016 -0.00016 1.91536 A47 1.87270 0.00000 0.00000 -0.00005 -0.00005 1.87265 A48 1.91551 -0.00001 0.00000 -0.00014 -0.00014 1.91536 A49 1.87273 -0.00001 0.00000 -0.00008 -0.00008 1.87265 A50 2.02456 0.00003 0.00000 0.00049 0.00049 2.02505 D1 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D2 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D3 0.00040 -0.00001 0.00000 -0.00040 -0.00040 0.00000 D4 -3.14148 0.00000 0.00000 -0.00024 -0.00024 3.14146 D5 -0.98968 0.00001 0.00000 0.00029 0.00029 -0.98939 D6 -3.12910 0.00000 0.00000 0.00002 0.00002 -3.12907 D7 1.00618 0.00000 0.00000 0.00018 0.00018 1.00636 D8 2.15217 0.00001 0.00000 -0.00009 -0.00009 2.15208 D9 0.01275 -0.00001 0.00000 -0.00035 -0.00035 0.01240 D10 -2.13516 -0.00001 0.00000 -0.00019 -0.00019 -2.13535 D11 0.98936 0.00000 0.00000 0.00003 0.00003 0.98939 D12 -1.00657 0.00002 0.00000 0.00020 0.00020 -1.00636 D13 3.12917 0.00000 0.00000 -0.00010 -0.00010 3.12907 D14 -2.15196 -0.00001 0.00000 -0.00012 -0.00012 -2.15208 D15 2.13529 0.00001 0.00000 0.00005 0.00005 2.13535 D16 -0.01215 -0.00001 0.00000 -0.00025 -0.00025 -0.01240 D17 -0.93895 0.00000 0.00000 0.00054 0.00054 -0.93841 D18 1.08411 0.00001 0.00000 0.00065 0.00065 1.08476 D19 3.11020 0.00000 0.00000 0.00077 0.00077 3.11097 D20 1.07109 -0.00001 0.00000 0.00046 0.00046 1.07155 D21 3.09415 0.00001 0.00000 0.00056 0.00056 3.09471 D22 -1.16295 0.00000 0.00000 0.00068 0.00068 -1.16226 D23 -3.09756 0.00000 0.00000 0.00072 0.00072 -3.09684 D24 -1.07451 0.00002 0.00000 0.00083 0.00083 -1.07368 D25 0.95159 0.00001 0.00000 0.00095 0.00095 0.95253 D26 0.95524 0.00001 0.00000 0.00033 0.00033 0.95556 D27 -1.15835 0.00001 0.00000 0.00033 0.00033 -1.15802 D28 3.09375 0.00000 0.00000 0.00023 0.00023 3.09399 D29 -1.07437 0.00000 0.00000 0.00025 0.00025 -1.07412 D30 3.09523 0.00000 0.00000 0.00025 0.00025 3.09548 D31 1.06414 -0.00001 0.00000 0.00016 0.00016 1.06430 D32 3.10851 0.00001 0.00000 0.00029 0.00029 3.10880 D33 0.99492 0.00001 0.00000 0.00029 0.00029 0.99521 D34 -1.03616 0.00000 0.00000 0.00020 0.00020 -1.03596 D35 2.09645 0.00001 0.00000 -0.00022 -0.00022 2.09623 D36 0.00063 -0.00001 0.00000 -0.00063 -0.00063 0.00000 D37 -2.21166 0.00000 0.00000 -0.00055 -0.00055 -2.21221 D38 0.00037 0.00001 0.00000 -0.00037 -0.00037 0.00000 D39 -2.09546 -0.00001 0.00000 -0.00077 -0.00077 -2.09623 D40 1.97544 0.00000 0.00000 -0.00070 -0.00070 1.97474 D41 -1.97429 0.00000 0.00000 -0.00046 -0.00046 -1.97475 D42 2.21307 -0.00001 0.00000 -0.00086 -0.00086 2.21221 D43 0.00079 -0.00001 0.00000 -0.00079 -0.00079 0.00000 D44 -1.81370 -0.00001 0.00000 0.00058 0.00058 -1.81311 D45 0.25908 0.00000 0.00000 0.00067 0.00067 0.25975 D46 2.35831 0.00000 0.00000 0.00061 0.00061 2.35892 D47 -0.25970 -0.00001 0.00000 -0.00004 -0.00004 -0.25975 D48 1.81291 0.00002 0.00000 0.00021 0.00021 1.81312 D49 -2.35899 0.00000 0.00000 0.00008 0.00008 -2.35891 D50 0.93803 0.00001 0.00000 0.00038 0.00038 0.93841 D51 3.09636 0.00001 0.00000 0.00049 0.00049 3.09684 D52 -1.07191 0.00001 0.00000 0.00037 0.00037 -1.07155 D53 -1.08485 -0.00001 0.00000 0.00009 0.00009 -1.08476 D54 1.07348 -0.00001 0.00000 0.00020 0.00020 1.07368 D55 -3.09479 -0.00002 0.00000 0.00008 0.00008 -3.09471 D56 -3.11131 0.00001 0.00000 0.00034 0.00034 -3.11097 D57 -0.95298 0.00001 0.00000 0.00045 0.00045 -0.95253 D58 1.16193 0.00000 0.00000 0.00033 0.00033 1.16226 D59 -0.42571 0.00000 0.00000 -0.00071 -0.00071 -0.42642 D60 1.64447 -0.00002 0.00000 -0.00102 -0.00102 1.64345 D61 -2.42487 0.00000 0.00000 -0.00055 -0.00055 -2.42543 D62 0.42598 0.00000 0.00000 0.00044 0.00044 0.42642 D63 -1.64421 0.00002 0.00000 0.00076 0.00076 -1.64345 D64 2.42513 0.00000 0.00000 0.00030 0.00030 2.42543 D65 1.15780 -0.00001 0.00000 0.00022 0.00022 1.15803 D66 -3.09423 -0.00001 0.00000 0.00025 0.00025 -3.09398 D67 -0.95584 -0.00001 0.00000 0.00028 0.00028 -0.95556 D68 -3.09576 0.00000 0.00000 0.00029 0.00029 -3.09548 D69 -1.06462 0.00001 0.00000 0.00032 0.00032 -1.06430 D70 1.07377 0.00000 0.00000 0.00034 0.00034 1.07412 D71 -0.99557 0.00000 0.00000 0.00035 0.00035 -0.99521 D72 1.03558 0.00000 0.00000 0.00038 0.00038 1.03596 D73 -3.10921 0.00000 0.00000 0.00041 0.00041 -3.10880 D74 0.00051 0.00000 0.00000 -0.00052 -0.00052 0.00000 D75 2.10320 0.00000 0.00000 -0.00046 -0.00046 2.10274 D76 -2.13304 0.00000 0.00000 -0.00047 -0.00047 -2.13351 D77 -2.10223 -0.00001 0.00000 -0.00052 -0.00052 -2.10274 D78 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D79 2.04741 -0.00001 0.00000 -0.00047 -0.00047 2.04694 D80 2.13390 0.00000 0.00000 -0.00040 -0.00040 2.13351 D81 -2.04660 0.00001 0.00000 -0.00034 -0.00034 -2.04694 D82 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000400 0.001200 YES Predicted change in Energy=-1.420364D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3413 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0782 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5144 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5144 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0782 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,15) 1.5544 -DE/DX = 0.0 ! ! R8 R(3,23) 1.1071 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5588 -DE/DX = 0.0 ! ! R10 R(4,8) 1.4442 -DE/DX = 0.0 ! ! R11 R(4,20) 1.106 -DE/DX = 0.0 ! ! R12 R(5,9) 1.4441 -DE/DX = 0.0 ! ! R13 R(5,10) 1.5534 -DE/DX = 0.0 ! ! R14 R(5,19) 1.106 -DE/DX = 0.0 ! ! R15 R(8,16) 1.4399 -DE/DX = 0.0 ! ! R16 R(9,16) 1.4398 -DE/DX = 0.0 ! ! R17 R(10,11) 1.1071 -DE/DX = 0.0 ! ! R18 R(10,12) 1.5545 -DE/DX = 0.0 ! ! R19 R(12,13) 1.1044 -DE/DX = 0.0 ! ! R20 R(12,14) 1.1027 -DE/DX = 0.0 ! ! R21 R(12,15) 1.5466 -DE/DX = -0.0001 ! ! R22 R(15,21) 1.1045 -DE/DX = 0.0 ! ! R23 R(15,22) 1.1027 -DE/DX = 0.0 ! ! R24 R(16,17) 1.0992 -DE/DX = -0.0001 ! ! R25 R(16,18) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,7) 126.3316 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.6598 -DE/DX = 0.0 ! ! A3 A(7,1,10) 119.0087 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6503 -DE/DX = 0.0 ! ! A5 A(1,2,6) 126.3415 -DE/DX = 0.0 ! ! A6 A(3,2,6) 119.0082 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.9308 -DE/DX = 0.0 ! ! A8 A(2,3,15) 107.2783 -DE/DX = 0.0 ! ! A9 A(2,3,23) 112.2299 -DE/DX = 0.0 ! ! A10 A(4,3,15) 106.0316 -DE/DX = 0.0 ! ! A11 A(4,3,23) 110.4285 -DE/DX = 0.0 ! ! A12 A(15,3,23) 111.6881 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.6764 -DE/DX = 0.0 ! ! A14 A(3,4,8) 111.6727 -DE/DX = 0.0 ! ! A15 A(3,4,20) 112.0516 -DE/DX = 0.0 ! ! A16 A(5,4,8) 104.9543 -DE/DX = 0.0 ! ! A17 A(5,4,20) 114.2614 -DE/DX = 0.0 ! ! A18 A(8,4,20) 103.8923 -DE/DX = 0.0 ! ! A19 A(4,5,9) 104.952 -DE/DX = 0.0 ! ! A20 A(4,5,10) 109.6741 -DE/DX = 0.0 ! ! A21 A(4,5,19) 114.256 -DE/DX = 0.0 ! ! A22 A(9,5,10) 111.6622 -DE/DX = 0.0 ! ! A23 A(9,5,19) 103.9156 -DE/DX = 0.0 ! ! A24 A(10,5,19) 112.0494 -DE/DX = 0.0 ! ! A25 A(4,8,16) 108.8785 -DE/DX = 0.0 ! ! A26 A(5,9,16) 108.8802 -DE/DX = 0.0 ! ! A27 A(1,10,5) 108.9344 -DE/DX = 0.0 ! ! A28 A(1,10,11) 112.2233 -DE/DX = 0.0 ! ! A29 A(1,10,12) 107.2733 -DE/DX = 0.0 ! ! A30 A(5,10,11) 110.4124 -DE/DX = 0.0 ! ! A31 A(5,10,12) 106.0289 -DE/DX = 0.0 ! ! A32 A(11,10,12) 111.7152 -DE/DX = 0.0 ! ! A33 A(10,12,13) 109.2381 -DE/DX = 0.0 ! ! A34 A(10,12,14) 110.3499 -DE/DX = 0.0 ! ! A35 A(10,12,15) 109.8917 -DE/DX = 0.0 ! ! A36 A(13,12,14) 106.1821 -DE/DX = 0.0 ! ! A37 A(13,12,15) 110.2749 -DE/DX = 0.0 ! ! A38 A(14,12,15) 110.8338 -DE/DX = 0.0 ! ! A39 A(3,15,12) 109.9041 -DE/DX = 0.0 ! ! A40 A(3,15,21) 109.2322 -DE/DX = 0.0 ! ! A41 A(3,15,22) 110.3517 -DE/DX = 0.0 ! ! A42 A(12,15,21) 110.2688 -DE/DX = 0.0 ! ! A43 A(12,15,22) 110.8318 -DE/DX = 0.0 ! ! A44 A(21,15,22) 106.1812 -DE/DX = 0.0 ! ! A45 A(8,16,9) 106.2767 -DE/DX = 0.0 ! ! A46 A(8,16,17) 109.7517 -DE/DX = 0.0 ! ! A47 A(8,16,18) 107.2979 -DE/DX = 0.0 ! ! A48 A(9,16,17) 109.7505 -DE/DX = 0.0 ! ! A49 A(9,16,18) 107.2994 -DE/DX = 0.0 ! ! A50 A(17,16,18) 115.9986 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -179.9929 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -0.0095 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 0.0231 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) 180.0064 -DE/DX = 0.0 ! ! D5 D(2,1,10,5) -56.7044 -DE/DX = 0.0 ! ! D6 D(2,1,10,11) -179.284 -DE/DX = 0.0 ! ! D7 D(2,1,10,12) 57.6499 -DE/DX = 0.0 ! ! D8 D(7,1,10,5) 123.3103 -DE/DX = 0.0 ! ! D9 D(7,1,10,11) 0.7307 -DE/DX = 0.0 ! ! D10 D(7,1,10,12) -122.3354 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 56.6862 -DE/DX = 0.0 ! ! D12 D(1,2,3,15) -57.672 -DE/DX = 0.0 ! ! D13 D(1,2,3,23) 179.2882 -DE/DX = 0.0 ! ! D14 D(6,2,3,4) -123.2984 -DE/DX = 0.0 ! ! D15 D(6,2,3,15) 122.3433 -DE/DX = 0.0 ! ! D16 D(6,2,3,23) -0.6964 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -53.7978 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 62.1148 -DE/DX = 0.0 ! ! D19 D(2,3,4,20) 178.2013 -DE/DX = 0.0 ! ! D20 D(15,3,4,5) 61.369 -DE/DX = 0.0 ! ! D21 D(15,3,4,8) 177.2816 -DE/DX = 0.0 ! ! D22 D(15,3,4,20) -66.6319 -DE/DX = 0.0 ! ! D23 D(23,3,4,5) -177.4773 -DE/DX = 0.0 ! ! D24 D(23,3,4,8) -61.5646 -DE/DX = 0.0 ! ! D25 D(23,3,4,20) 54.5219 -DE/DX = 0.0 ! ! D26 D(2,3,15,12) 54.731 -DE/DX = 0.0 ! ! D27 D(2,3,15,21) -66.3686 -DE/DX = 0.0 ! ! D28 D(2,3,15,22) 177.2589 -DE/DX = 0.0 ! ! D29 D(4,3,15,12) -61.557 -DE/DX = 0.0 ! ! D30 D(4,3,15,21) 177.3434 -DE/DX = 0.0 ! ! D31 D(4,3,15,22) 60.9708 -DE/DX = 0.0 ! ! D32 D(23,3,15,12) 178.1045 -DE/DX = 0.0 ! ! D33 D(23,3,15,21) 57.0049 -DE/DX = 0.0 ! ! D34 D(23,3,15,22) -59.3676 -DE/DX = 0.0 ! ! D35 D(3,4,5,9) 120.118 -DE/DX = 0.0 ! ! D36 D(3,4,5,10) 0.0359 -DE/DX = 0.0 ! ! D37 D(3,4,5,19) -126.7186 -DE/DX = 0.0 ! ! D38 D(8,4,5,9) 0.0211 -DE/DX = 0.0 ! ! D39 D(8,4,5,10) -120.0609 -DE/DX = 0.0 ! ! D40 D(8,4,5,19) 113.1846 -DE/DX = 0.0 ! ! D41 D(20,4,5,9) -113.1183 -DE/DX = 0.0 ! ! D42 D(20,4,5,10) 126.7997 -DE/DX = 0.0 ! ! D43 D(20,4,5,19) 0.0451 -DE/DX = 0.0 ! ! D44 D(3,4,8,16) -103.9172 -DE/DX = 0.0 ! ! D45 D(5,4,8,16) 14.8442 -DE/DX = 0.0 ! ! D46 D(20,4,8,16) 135.1212 -DE/DX = 0.0 ! ! D47 D(4,5,9,16) -14.8799 -DE/DX = 0.0 ! ! D48 D(10,5,9,16) 103.8719 -DE/DX = 0.0 ! ! D49 D(19,5,9,16) -135.1604 -DE/DX = 0.0 ! ! D50 D(4,5,10,1) 53.7452 -DE/DX = 0.0 ! ! D51 D(4,5,10,11) 177.4081 -DE/DX = 0.0 ! ! D52 D(4,5,10,12) -61.4161 -DE/DX = 0.0 ! ! D53 D(9,5,10,1) -62.1571 -DE/DX = 0.0 ! ! D54 D(9,5,10,11) 61.5058 -DE/DX = 0.0 ! ! D55 D(9,5,10,12) -177.3184 -DE/DX = 0.0 ! ! D56 D(19,5,10,1) -178.2647 -DE/DX = 0.0 ! ! D57 D(19,5,10,11) -54.6018 -DE/DX = 0.0 ! ! D58 D(19,5,10,12) 66.5739 -DE/DX = 0.0 ! ! D59 D(4,8,16,9) -24.3915 -DE/DX = 0.0 ! ! D60 D(4,8,16,17) 94.2209 -DE/DX = 0.0 ! ! D61 D(4,8,16,18) -138.9351 -DE/DX = 0.0 ! ! D62 D(5,9,16,8) 24.4069 -DE/DX = 0.0 ! ! D63 D(5,9,16,17) -94.2063 -DE/DX = 0.0 ! ! D64 D(5,9,16,18) 138.9494 -DE/DX = 0.0 ! ! D65 D(1,10,12,13) 66.3373 -DE/DX = 0.0 ! ! D66 D(1,10,12,14) -177.2866 -DE/DX = 0.0 ! ! D67 D(1,10,12,15) -54.7658 -DE/DX = 0.0 ! ! D68 D(5,10,12,13) -177.3742 -DE/DX = 0.0 ! ! D69 D(5,10,12,14) -60.998 -DE/DX = 0.0 ! ! D70 D(5,10,12,15) 61.5228 -DE/DX = 0.0 ! ! D71 D(11,10,12,13) -57.0417 -DE/DX = 0.0 ! ! D72 D(11,10,12,14) 59.3344 -DE/DX = 0.0 ! ! D73 D(11,10,12,15) -178.1448 -DE/DX = 0.0 ! ! D74 D(10,12,15,3) 0.0295 -DE/DX = 0.0 ! ! D75 D(10,12,15,21) 120.5044 -DE/DX = 0.0 ! ! D76 D(10,12,15,22) -122.2139 -DE/DX = 0.0 ! ! D77 D(13,12,15,3) -120.4487 -DE/DX = 0.0 ! ! D78 D(13,12,15,21) 0.0263 -DE/DX = 0.0 ! ! D79 D(13,12,15,22) 117.3079 -DE/DX = 0.0 ! ! D80 D(14,12,15,3) 122.2635 -DE/DX = 0.0 ! ! D81 D(14,12,15,21) -117.2615 -DE/DX = 0.0 ! ! D82 D(14,12,15,22) 0.0201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RPM6|ZDO|C9H12O2|SL8514|21-Feb-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 2 endo pdt pm6||0,1|C,-3.0210293625,-0.7264246436,-0.2296487728|C,-2.0 395927686,-0.0703353984,0.4070436578|C,-2.220611647,1.4319373167,0.468 6425245|C,-3.5840454994,1.7480182395,1.1423226831|C,-4.7245367142,0.98 59685554,0.4018129508|H,-1.1663900915,-0.5107787079,0.8608573168|H,-3. 0825946603,-1.7919560679,-0.3824412306|O,-3.6326692095,1.2623240897,2. 5014900569|O,-5.3187540482,0.1363297089,1.4070310418|C,-4.1262196509,0 .1577820661,-0.7682633857|H,-4.9199293527,-0.4252425819,-1.2740907887| C,-3.4671944734,1.1866289917,-1.7293387758|H,-3.0635033104,0.655617762 4,-2.6095796431|H,-4.2236297672,1.890224581,-2.1151007031|C,-2.3360021 741,1.9434394418,-0.9946566636|C,-4.4335932826,0.0663803636,2.54049952 52|H,-3.7860466673,-0.8173964848,2.4521093067|H,-5.0554024361,0.119131 8249,3.4441882961|H,-5.5603103761,1.629896749,0.0698951937|H,-3.755193 6119,2.8360613461,1.2428553462|H,-1.3725576139,1.7872718869,-1.5116951 341|H,-2.5189521223,3.0308240702,-1.0075229055|H,-1.3957874299,1.93123 88806,1.0127417433||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140572|R MSD=1.289e-009|RMSF=3.434e-005|ZeroPoint=0.1847307|Thermal=0.1930008|D ipole=0.3972254,0.1683494,-0.7854044|DipoleDeriv=-0.0744269,-0.0831322 ,0.0564688,-0.0737941,-0.2774732,-0.0593549,0.0787864,-0.0713425,-0.18 86204,-0.2998811,0.0513038,-0.027245,0.0274534,-0.0189424,0.0482598,-0 .0345571,0.0380164,-0.2214041,-0.1771548,-0.0616393,-0.0634793,0.01268 15,-0.0796685,-0.0021394,-0.1046163,-0.0346103,-0.107123,0.2170645,-0. 0054547,-0.0947826,-0.0006008,-0.0670147,-0.2223523,-0.2051349,-0.1867 72,0.6528236,0.064092,0.1354474,-0.3297444,0.2088695,0.2353363,-0.1764 248,-0.2998907,-0.0916807,0.5036651,0.2405651,-0.0311306,0.0372496,-0. 0680092,0.0814629,-0.0451313,0.0353227,-0.0265754,0.1666099,0.0862662, 0.0152062,-0.0347587,0.0492751,0.2598063,0.0497628,-0.029946,0.0268244 ,0.1425102,-0.5484151,-0.1541302,0.0227981,-0.2351266,-0.6389346,0.257 8278,0.1700049,0.1667244,-0.7576895,-0.4951393,-0.0379379,-0.0382379,- 0.1252683,-0.5116697,0.2651223,-0.0123248,0.0970242,-0.9384237,-0.1223 248,-0.0473962,-0.0483429,-0.0916353,-0.1642208,-0.083486,-0.0381344,- 0.0047083,-0.0772421,0.1542589,0.0619535,0.0680222,0.0439564,0.1127203 ,0.0381627,0.0454555,0.0321742,0.1098962,-0.2423741,0.0882723,0.001807 3,0.1349629,-0.1979639,-0.0202014,0.0063023,0.0048166,-0.3947254,0.109 2404,-0.0216028,-0.0167644,-0.0382372,0.1195401,0.0396724,-0.0039899,0 .0145023,0.1830602,0.1250274,-0.0391067,0.0211885,-0.024917,0.1121542, -0.0154016,0.0064196,-0.0163393,0.148378,-0.289203,-0.0051073,0.155371 8,-0.0154854,-0.3400414,0.0051823,0.1134625,0.0362088,-0.2059138,0.465 4942,0.2118255,0.3512171,0.2699172,0.5411061,-0.1135395,0.2914197,-0.0 239543,0.4107057,0.0266008,-0.0767746,-0.0140473,-0.0576987,0.0850822, -0.0334153,-0.033679,-0.0040429,0.0222081,0.1095285,0.0152567,-0.09720 21,-0.0128762,0.0441069,0.0327362,-0.0682614,-0.0106277,0.1727117,0.15 94578,-0.0654895,0.0594577,-0.0518409,0.0895208,-0.0178701,0.0616625,- 0.0079288,0.0308643,0.0487215,-0.0100098,0.0297683,-0.0115996,0.202872 3,0.0366153,0.015206,0.0452797,0.0281657,0.1730624,0.0066148,-0.05661, -0.0076529,0.1302992,0.0051097,-0.037556,-0.0173587,0.1085058,0.112054 7,0.0056648,-0.0238141,0.0040927,0.1673354,-0.0209971,-0.0220202,-0.00 06559,0.1061688,0.1574477,0.0473308,0.0416832,0.0635236,0.1145759,0.03 18275,0.0660453,0.0350309,0.1048402|Polar=67.3122667,8.1339291,63.7495 815,4.0730164,-0.5461344,69.6574237|HyperPolar=22.6290891,-4.8323316,2 .518385,-15.7204458,-6.6921743,-0.7514885,-5.5154368,14.5029213,-4.535 3335,-22.9345114|PG=C01 [X(C9H12O2)]|NImag=0||0.58019015,0.12228728,0. 61135806,0.25590879,0.11977544,0.31975658,-0.34029255,-0.19651503,-0.1 8467433,0.62716614,-0.17398510,-0.18838186,-0.11473820,0.09454739,0.55 329827,-0.18170936,-0.12737274,-0.17585719,0.27968665,0.09735020,0.330 83649,0.00381803,-0.02299076,-0.00415783,-0.06128296,0.01092122,-0.000 05842,0.46179186,-0.02384624,-0.04526919,-0.01945476,0.02834360,-0.209 32360,-0.00044450,0.02508331,0.49025300,-0.00350337,-0.01879153,0.0024 8322,0.00210374,-0.01212209,-0.05841730,0.03245689,0.02351399,0.436033 92,-0.00131436,0.00003766,-0.00054366,-0.01063085,0.02336135,0.0074358 3,-0.14361789,0.02032415,0.03342641,0.42838532,0.00080960,-0.00473620, -0.00286521,0.02613524,-0.01857833,-0.01273605,0.02673140,-0.06055326, -0.01439425,0.02882935,0.48911520,0.00012390,-0.00177090,-0.00077567,0 .00665740,-0.01020116,-0.00033659,0.03810816,-0.01010806,-0.06232622,- 0.02743855,0.00232609,0.42444660,-0.01794639,0.02183381,0.01182294,-0. 00508125,0.00159416,-0.00030348,-0.03853288,-0.00976963,-0.00365341,-0 .10661419,-0.03467270,-0.03925263,0.46003165,0.02242899,-0.01880663,-0 .00901473,0.00161970,-0.00146051,-0.00053850,-0.00510680,0.00578856,0. 00235821,-0.03144061,-0.07848728,-0.02595540,-0.02483545,0.40323332,0. 00912268,-0.00634871,0.00721403,-0.00179417,-0.00040296,-0.00027509,0. 00009534,0.00253631,0.00652150,-0.03899899,-0.02787992,-0.06616162,0.0 2464177,-0.01163670,0.47863125,-0.02884282,0.00306634,-0.01944927,-0.1 6091715,0.06255336,-0.06187210,-0.00252575,0.01028074,-0.00505969,-0.0 0040249,-0.00030022,0.00025628,0.00038737,-0.00034967,0.00041245,0.192 15315,-0.01007409,0.00706436,-0.00558166,0.06335397,-0.06555861,0.0336 1800,0.02222735,-0.02327640,0.00894812,-0.00024094,-0.00182293,0.00019 467,0.00004898,-0.00007123,-0.00029746,-0.07431922,0.08534135,-0.02081 037,0.00184141,-0.00628063,-0.06202939,0.03328431,-0.07301875,-0.00356 665,0.00256677,0.00604320,0.00056624,0.00003947,0.00032667,-0.00063147 ,0.00020124,-0.00014643,0.08926828,-0.03580813,0.06971655,-0.03608305, -0.01080627,0.00171519,-0.00374564,-0.02490924,-0.00808108,0.00050487, -0.00073854,-0.00445157,-0.00017902,-0.00043491,-0.00007496,-0.0006487 1,0.00099382,-0.00068032,-0.00055087,-0.00049404,0.00066572,0.04396854 ,-0.01140494,-0.22040350,-0.02654430,-0.01190322,-0.02408286,-0.010055 20,-0.00041392,-0.00062500,-0.00125713,0.00017704,0.00021072,-0.000294 00,0.00070938,-0.00021249,0.00029212,-0.00079391,0.00049033,-0.0001760 4,0.01338828,0.26886804,0.00166331,-0.02590353,-0.04299877,-0.00658151 ,-0.01767929,-0.00023510,-0.00443896,-0.00137706,0.00537515,-0.0000727 9,0.00076420,0.00013870,-0.00075873,0.00010029,-0.00103808,0.00063450, -0.00000258,-0.00146907,0.01394920,0.03503240,0.03436941,0.00042145,0. 00085661,-0.00028186,0.00020300,-0.00014707,0.00134610,-0.00405830,-0. 00707481,0.02429051,-0.03487485,-0.01273868,-0.00811164,-0.00848301,-0 .00310881,-0.01834882,0.00002210,-0.00003596,-0.00035085,-0.00002968,- 0.00035684,0.00015388,0.17145426,0.00037564,0.00050825,-0.00056027,0.0 0051756,-0.00099701,-0.00120517,-0.00345508,0.00412830,0.00681086,-0.0 0713975,-0.06389689,0.03921506,-0.00450659,0.00185518,0.00281583,-0.00 009223,0.00015564,0.00037642,-0.00012721,-0.00024688,0.00031511,0.1537 7815,0.31137616,-0.00029322,-0.00083339,-0.00017781,0.00103894,0.00047 547,-0.00054900,0.01918995,0.00292673,-0.02979649,-0.01216078,0.042301 91,-0.20141971,-0.02473888,-0.00309301,-0.05074216,-0.00022273,0.00007 825,-0.00033433,0.00006372,0.00040261,-0.00014966,0.02651479,-0.058000 66,0.36773715,-0.00100091,0.00046235,0.00121663,-0.00048084,-0.0001045 7,0.00029137,-0.00109693,-0.00043516,-0.00116222,-0.02627669,-0.030542 54,0.00386480,-0.09173449,-0.05475735,0.04267828,0.00014435,-0.0000142 5,-0.00007021,0.00010987,-0.00023631,-0.00008320,-0.04105496,-0.035037 82,-0.02091820,0.29854870,0.00141049,0.00054587,-0.00019143,-0.0000252 6,0.00000192,-0.00004396,-0.00078376,-0.00086447,-0.00150495,-0.030927 67,-0.02617703,0.00822808,-0.05379941,-0.09773461,0.06746098,-0.000037 33,-0.00003558,0.00014814,-0.00047212,-0.00027158,0.00027065,-0.026124 30,-0.00912355,-0.01783020,0.09991589,0.18271176,-0.00013564,0.0006100 5,-0.00088576,0.00071699,-0.00038844,0.00123090,0.00011197,0.00020910, 0.00077145,0.01207829,0.01140354,-0.00492979,0.03998060,0.07447547,-0. 11078400,-0.00019272,0.00037796,-0.00053460,0.00008965,0.00011884,0.00 000465,-0.03895190,-0.03566067,-0.00727796,0.06891395,-0.11968553,0.36 942041,-0.13989213,0.07557281,-0.03861038,-0.04372965,0.00497593,-0.02 836671,-0.00796657,-0.00433803,-0.00347415,0.00743017,-0.00864325,-0.0 0948212,-0.06811065,0.02438519,0.02154070,0.00047191,-0.00073130,-0.00 445508,-0.00207395,0.00993634,-0.00475551,-0.00083209,0.00036294,-0.00 200771,-0.00587430,-0.00363986,0.02096663,0.49303885,0.05689153,-0.111 83644,0.02646699,0.00560054,0.01438009,0.00410102,-0.00446806,-0.00444 753,-0.00223990,-0.00446686,-0.01356661,-0.02036325,0.02709655,-0.0913 3807,-0.04947147,-0.00046547,-0.00063998,-0.00119394,0.02162210,-0.024 10603,0.00894639,-0.00042537,-0.00020918,-0.00131646,-0.00132849,0.008 64027,0.00858972,0.00951722,0.45538519,-0.03946807,0.03619667,-0.07729 724,-0.02878234,0.00308487,-0.00961244,-0.00311830,-0.00191410,-0.0058 3302,-0.00522908,-0.02093699,-0.02008676,0.03001499,-0.05088559,-0.106 94606,-0.00438267,-0.00140366,0.00542331,-0.00299470,0.00216520,0.0064 2247,-0.00028189,-0.00028654,-0.00014559,0.01720704,0.00270647,-0.0325 1336,0.04536355,0.00844564,0.43943987,-0.02654730,-0.00180369,-0.01738 161,-0.00132956,0.00130045,-0.00087191,0.00007400,-0.00004082,0.000110 94,-0.00066312,0.00090438,0.00078124,0.00701046,0.00175703,-0.00021496 ,-0.00033425,-0.00011965,-0.00014443,-0.00006044,0.00028085,-0.0001733 2,0.00002888,-0.00021186,0.00047513,-0.00041961,-0.00065324,0.00006690 ,-0.12422579,-0.06610150,-0.05745443,0.15946573,0.01007889,0.00664334, 0.00609320,0.00164437,-0.00135850,0.00073716,0.00019804,0.00010854,0.0 0012226,0.00045276,-0.00074909,-0.00120616,-0.00621274,-0.01204404,-0. 01875021,0.00017986,0.00025981,0.00014160,0.00076392,0.00036389,0.0004 4750,-0.00010357,-0.00007208,-0.00000564,-0.00005053,-0.00054157,0.000 83034,-0.06722171,-0.08289832,-0.04244535,0.08144432,0.10888512,-0.016 30063,-0.00092153,-0.00560217,-0.00087303,0.00061060,0.00001941,0.0000 6520,-0.00003428,0.00001335,0.00098102,-0.00135410,-0.00140903,-0.0093 0064,-0.02041263,-0.01900612,-0.00011417,-0.00003764,-0.00017564,-0.00 010814,0.00014240,0.00024744,-0.00008821,0.00016367,-0.00027755,-0.000 02682,0.00028986,0.00110750,-0.05809335,-0.04243096,-0.07162844,0.0724 9326,0.05312769,0.09233008,0.00942418,0.00859940,-0.00805637,-0.002327 22,0.00032102,-0.00437311,-0.00590754,0.00091746,-0.01779773,0.0002081 4,-0.00052747,0.00046335,-0.00789024,-0.00423601,0.01888103,-0.0001902 3,-0.00021373,0.00086745,-0.00141753,0.00042996,0.00047698,0.00021687, 0.00010184,0.00000621,0.00001943,0.00047180,0.00231109,-0.07485130,-0. 02896486,0.02430362,-0.01294886,-0.01933223,0.00988839,0.43057332,0.00 762728,-0.02482462,0.02443715,0.00112183,-0.00278209,0.00170361,0.0008 5022,0.00695636,-0.00334806,0.00076569,0.00038454,-0.00093106,-0.00147 046,0.00619239,0.00331560,-0.00001684,0.00016842,-0.00051723,0.0007227 5,-0.00037901,0.00023218,-0.00043225,0.00005370,0.00017082,0.00023668, 0.00084050,-0.00288878,-0.03517578,-0.10098844,0.04332875,-0.01598874, -0.01629355,0.00914067,-0.00371940,0.42427666,-0.00491751,0.02205623,- 0.01373680,-0.00288055,0.00252176,-0.00261177,-0.02293765,-0.00860244, -0.02771950,0.00025933,-0.00097591,-0.00375556,0.01919302,0.00751496,- 0.02844314,0.00012189,-0.00013664,0.00023576,-0.00041842,0.00012961,-0 .00050765,-0.00004733,0.00011716,-0.00010287,0.00098230,-0.00052194,-0 .00408388,0.03189207,0.04852870,-0.09777139,0.00074362,-0.00012080,0.0 0522766,0.01392733,-0.00465861,0.45570037,0.00001825,0.00020121,-0.000 18219,-0.00006759,0.00014540,0.00009003,-0.00091099,-0.00079573,-0.000 61584,-0.00005372,-0.00003751,0.00001506,-0.00040003,-0.00069531,0.000 86195,0.00002548,-0.00000518,-0.00003864,0.00000925,0.00003166,-0.0000 5664,-0.00001084,0.00002370,-0.00005866,-0.00007045,0.00004562,0.00027 105,-0.00586335,-0.00077163,0.01646682,-0.00041762,-0.00026452,0.00045 344,-0.05834280,0.03367953,0.05452943,0.07306228,-0.00018641,-0.000148 00,0.00036811,0.00006367,0.00009013,0.00012043,-0.00043168,-0.00045614 ,-0.00013577,-0.00006402,-0.00007581,-0.00004787,-0.00063280,-0.001318 70,0.00081924,0.00000654,-0.00002233,0.00005593,-0.00006835,0.00003128 ,0.00015180,0.00007200,0.00000097,0.00002753,-0.00012955,-0.00000894,0 .00089811,-0.00749919,0.00573833,0.01316027,-0.00028406,0.00017291,0.0 0046589,0.03340274,-0.07600314,-0.07013252,-0.03240984,0.09293402,-0.0 0005869,0.00066765,-0.00118802,0.00005817,-0.00018222,-0.00000786,-0.0 0046521,-0.00022169,-0.00042219,0.00009328,0.00012359,-0.00014745,0.00 082475,0.00120331,-0.00114673,-0.00007484,0.00007267,-0.00007246,0.000 10268,0.00010012,-0.00001490,-0.00010547,-0.00011935,0.00025042,0.0000 1739,-0.00017283,-0.00025926,0.01625510,0.00169107,-0.02531773,0.00043 010,0.00017807,0.00022168,0.05217384,-0.06875162,-0.14575823,-0.065191 95,0.08432240,0.18754319,-0.00071493,-0.00074610,0.00085126,0.00017369 ,0.00005407,0.00018744,-0.00086636,-0.00064574,-0.00031352,0.00014150, 0.00003551,0.00002009,0.00030853,-0.00051259,0.00006240,-0.00001130,0. 00004828,-0.00011668,0.00016213,-0.00000324,-0.00004197,-0.00012266,0. 00000829,0.00006638,-0.00011215,0.00008936,0.00002839,0.00672939,-0.00 330506,0.00149212,0.00029367,-0.00028540,0.00033043,-0.11847737,0.0795 5131,-0.04283071,-0.00872134,0.01304411,0.00135055,0.14803548,-0.00088 953,-0.00124840,0.00137270,0.00004009,0.00005738,0.00009099,-0.0008239 2,-0.00065384,-0.00031273,-0.00001015,-0.00001719,0.00005134,-0.000070 59,0.00025037,0.00079045,0.00004809,0.00001881,-0.00011738,0.00019667, -0.00007773,-0.00001147,-0.00002158,-0.00003792,-0.00005731,0.00006978 ,0.00001126,-0.00038661,0.00744306,-0.02113919,0.01682765,-0.00016717, -0.00065542,0.00021385,0.07998626,-0.10759998,0.04035885,0.01397785,-0 .01046985,-0.00146217,-0.09209408,0.13462923,0.00092606,0.00118872,-0. 00109206,-0.00007660,-0.00014924,-0.00007057,-0.00055501,-0.00009528,- 0.00055471,-0.00017746,-0.00001258,-0.00041359,0.00051259,0.00113705,- 0.00237374,-0.00004657,-0.00002518,0.00010191,-0.00017234,0.00011336,0 .00005197,0.00003323,-0.00016653,0.00022871,-0.00001003,-0.00031799,0. 00059038,-0.00690860,0.02078830,-0.01097822,0.00008968,0.00024494,0.00 018014,-0.04112656,0.03800408,-0.05364026,0.01071515,-0.01098212,0.004 20871,0.05569046,-0.05321487,0.07078263,-0.00087756,-0.00128082,-0.000 55195,0.00399896,0.00633150,-0.00303280,-0.05409628,-0.00110108,-0.005 33561,-0.00362769,-0.00394765,0.02131039,-0.00252130,-0.00074881,0.002 09614,-0.00020550,0.00009882,0.00010225,-0.00008943,-0.00003089,0.0001 2626,-0.00304067,-0.00173587,0.00332095,0.00010364,-0.00027660,-0.0001 9623,-0.01769542,-0.02143126,0.00120188,-0.00033953,-0.00087454,0.0009 7024,-0.12269648,-0.04155651,-0.04524520,0.00248684,-0.00369822,-0.004 47839,-0.02571165,-0.00617884,-0.01807312,0.43577144,-0.00184567,-0.00 648454,0.00170271,0.00375840,-0.02652432,0.02763433,0.00239579,-0.0665 5220,0.03896669,-0.00269749,0.00366699,0.00231386,-0.00139502,0.000015 04,-0.00005842,0.00028234,-0.00143790,-0.00083066,0.00047212,0.0005723 3,-0.00073999,0.00065562,0.00101346,-0.00061035,0.00000415,0.00014303, 0.00036744,-0.02265126,-0.01843637,-0.00078110,-0.00075089,-0.00110292 ,0.00156053,-0.04406875,-0.08772777,-0.03070359,-0.01167646,-0.0103230 5,-0.01675189,0.00562333,0.00645453,0.00399962,0.01620859,0.44860182,- 0.00228755,0.00124999,-0.00035605,-0.00251072,0.02453936,-0.00661059,- 0.01011397,0.02959433,-0.15306984,0.01685570,0.00430731,-0.03018719,0. 00163271,0.00098181,-0.00066115,0.00050630,0.00000615,-0.00066213,0.00 015076,-0.00004231,-0.00026977,0.00243172,0.00034350,-0.00119783,0.000 11833,0.00003146,-0.00007918,0.00767004,0.00248352,0.00945576,0.000623 36,0.00119792,-0.00118403,-0.03913526,-0.02498599,-0.08510118,-0.01557 082,-0.01807381,-0.01789462,-0.01592460,-0.00327421,-0.00630218,-0.007 06590,-0.00812992,0.42629731,-0.00025459,-0.00065963,0.00142559,-0.001 03955,0.00041955,0.00002446,-0.00081739,-0.00093911,0.00084056,-0.0105 1776,-0.01241678,0.03069421,0.02323692,0.01557769,-0.01240323,-0.00001 820,-0.00019634,0.00047477,-0.00002282,0.00029158,-0.00008269,-0.07494 531,-0.07616072,-0.00799111,-0.12867543,-0.00446591,-0.07831647,-0.001 83566,-0.00276049,0.00228876,0.00006796,-0.00025046,-0.00042690,-0.000 89439,0.00105104,0.00105058,-0.00007218,-0.00031798,0.00012449,0.00005 350,0.00014152,-0.00021569,0.00027279,-0.00031781,-0.00016795,0.386499 59,-0.00045516,-0.00056919,0.00003529,0.00005319,0.00084386,-0.0002283 6,-0.00027449,0.00037139,-0.00225834,-0.01313851,-0.02977760,0.0387752 4,0.01860612,-0.00492506,0.01596600,0.00011703,-0.00004467,-0.00007119 ,0.00018402,0.00032817,-0.00039897,-0.08464807,-0.17046183,-0.00276608 ,0.00030872,-0.04190181,0.02872305,0.00000175,-0.00020602,-0.00067136, 0.00030951,-0.00000320,-0.00024212,-0.00017410,0.00010193,-0.00003705, -0.00001801,-0.00002460,0.00009673,0.00002105,0.00000153,0.00004353,0. 00109490,-0.00048472,-0.00053316,-0.01019253,0.42722259,0.00084675,-0. 00071631,-0.00096085,0.00076918,0.00027525,-0.00158563,-0.00037624,0.0 0142632,-0.00325059,0.02059659,0.03580895,0.00041011,-0.00468001,0.022 47461,-0.05821026,0.00009617,-0.00023162,0.00026258,0.00008370,0.00007 852,-0.00010526,-0.00129639,0.00188279,-0.06619823,-0.08119353,0.01836 493,-0.14107406,-0.00001945,0.00092004,-0.00165269,0.00000242,-0.00004 492,-0.00022887,-0.00019744,0.00019533,0.00012325,0.00003364,-0.000104 36,-0.00001225,0.00004834,0.00006058,-0.00006468,0.00088732,-0.0004746 2,-0.00045619,-0.03209420,-0.05468130,0.46461725,0.00011169,0.00016507 ,0.00020315,-0.00035039,-0.00015665,0.00012342,-0.00011039,0.00011435, -0.00020990,0.00137659,-0.00163814,-0.00300663,-0.00237935,0.00098324, 0.00073183,-0.00010863,-0.00002978,0.00009455,-0.00000075,0.00001663,0 .00010539,0.00382648,-0.01489860,0.00248633,-0.01917614,0.01603479,-0. 01790047,0.00003353,-0.00029363,0.00016207,-0.00002180,0.00000310,0.00 001066,-0.00007575,0.00006865,0.00010831,-0.00000332,-0.00002465,0.000 00879,0.00000490,0.00000499,-0.00001938,-0.00003777,0.00008120,0.00000 237,-0.09300712,0.08547273,0.01387108,0.11633122,-0.00016985,-0.000035 72,0.00025690,-0.00019559,-0.00006166,0.00038509,-0.00000414,0.0002270 3,-0.00023746,0.00077239,-0.00248173,-0.00123488,-0.00112389,-0.000321 90,0.00166006,-0.00002384,0.00006411,-0.00003891,0.00000704,0.00006754 ,-0.00005893,-0.00152603,-0.04186687,-0.00010791,0.01154757,-0.0022265 3,0.00473576,-0.00002234,-0.00012251,-0.00006346,0.00003389,0.00001928 ,0.00001366,0.00005572,-0.00006137,-0.00006953,-0.00000270,0.00002879, 0.00001255,-0.00000447,-0.00000911,0.00003189,0.00014267,-0.00001183,- 0.00010047,0.08259493,-0.13932175,-0.01161486,-0.09869402,0.18664291,0 .00009019,-0.00014091,-0.00083707,0.00062110,0.00020655,-0.00034719,-0 .00012154,0.00011866,-0.00002469,0.00056492,0.00002279,-0.00072372,-0. 00315248,0.00087093,0.00087373,0.00015769,-0.00000594,-0.00004217,0.00 004614,-0.00009761,-0.00015407,-0.00218411,0.00087278,0.00551523,-0.02 237064,0.01744421,-0.01112784,-0.00008364,-0.00018398,0.00017995,-0.00 004378,-0.00001183,0.00000454,0.00003240,-0.00004209,0.00007529,-0.000 00666,0.00000258,-0.00001009,-0.00002699,0.00000273,0.00000775,0.00002 845,-0.00005321,-0.00001230,0.01683107,-0.01604832,-0.03634642,-0.0042 0451,0.00909142,0.04482169,-0.00010094,-0.00001744,0.00006736,0.000064 41,-0.00000950,-0.00001663,0.00014660,-0.00013871,0.00043271,-0.003090 13,-0.00105598,-0.00101107,-0.00256666,-0.00211369,-0.00197436,-0.0000 1457,0.00002054,0.00001204,0.00001568,0.00003275,0.00000012,-0.0135631 6,-0.01355956,0.01827858,0.00971085,0.00348938,-0.01305308,0.00011668, 0.00046581,-0.00028003,0.00003433,0.00005006,0.00004491,0.00011228,-0. 00012147,-0.00022054,0.00001198,0.00004599,0.00000298,0.00000762,-0.00 002346,0.00004200,-0.00007265,0.00004056,0.00002099,-0.09483470,0.0065 1450,0.08353999,-0.00653281,0.00639847,0.01342916,0.11015359,0.0000579 7,0.00001476,-0.00008270,0.00010414,-0.00002303,-0.00018018,0.00014821 ,-0.00033720,0.00057393,-0.00380946,-0.00176910,-0.00126977,-0.0004147 0,-0.00044240,0.00006385,-0.00003056,-0.00000281,0.00003961,0.00000176 ,0.00001339,0.00003967,-0.01781661,-0.00848406,0.02227903,-0.00030617, 0.00421658,0.00263458,0.00005101,0.00001530,0.00004797,0.00000088,0.00 001868,-0.00000092,-0.00003036,-0.00001476,0.00000637,0.00000255,-0.00 000112,-0.00000659,0.00000017,0.00000737,-0.00000795,-0.00019538,0.000 06566,0.00014079,0.00961166,-0.03589374,-0.01518089,0.01258313,-0.0003 1523,-0.01241819,0.00001919,0.04286053,-0.00006911,0.00004902,0.000149 12,-0.00007435,-0.00002116,0.00002152,0.00004396,-0.00005633,0.0000145 8,-0.00017669,-0.00044048,-0.00100958,-0.00172568,-0.00238889,-0.00286 075,0.00006837,-0.00000756,-0.00000462,0.00002830,-0.00003954,-0.00005 112,0.01124583,0.00876317,-0.00244820,0.00226659,0.00374469,-0.0384230 1,0.00024042,0.00047999,-0.00030788,-0.00004025,0.00001029,0.00000336, 0.00007516,-0.00006360,-0.00004600,0.00001468,0.00001045,-0.00003817,- 0.00000696,-0.00000126,-0.00001800,-0.00012570,-0.00001254,0.00005835, 0.08035232,-0.01040969,-0.14933977,0.00706613,-0.00289025,-0.00145553, -0.09922529,0.00295276,0.19558896,-0.00024275,0.00051060,0.00075967,0. 00010482,-0.00011268,-0.00003335,-0.00097495,-0.00046247,-0.00040588,- 0.02338522,0.00484970,-0.01344770,-0.13569528,0.07784122,-0.04218082,0 .00001362,0.00000257,-0.00004391,-0.00004493,0.00008254,-0.00004337,-0 .00028513,-0.00013189,-0.00132896,0.00855484,0.00070643,0.00270765,-0. 01173144,0.01501731,0.00533482,0.00037640,0.00018387,0.00009335,-0.000 71292,0.00006854,0.00032168,0.00005757,0.00008164,-0.00000056,-0.00005 843,-0.00013137,0.00054865,0.00013704,-0.00000959,-0.00013670,-0.00267 145,-0.00266656,-0.00019989,0.00014631,0.00025189,0.00031300,0.0003492 0,-0.00003526,0.00001962,0.16636643,0.00044140,-0.00058812,-0.00137138 ,0.00010459,0.00001267,0.00003598,-0.00088172,-0.00085485,-0.00065053, -0.00623102,0.00647637,-0.00245681,0.07592004,-0.08980999,0.02742548,- 0.00005118,0.00000771,0.00006404,0.00009194,-0.00009581,0.00009507,-0. 00089033,-0.00001974,-0.00235311,0.00995099,-0.01896219,0.02526175,0.0 1925725,-0.01315923,-0.00561798,0.00029792,-0.00047729,-0.00030384,0.0 0008602,-0.00002070,-0.00000857,-0.00001820,-0.00003081,0.00000837,-0. 00001713,0.00012442,-0.00000887,-0.00003183,-0.00003599,0.00005608,-0. 00198095,-0.00368598,0.00038421,0.00033342,0.00009344,0.00035025,0.000 13122,0.00003932,0.00018365,-0.09562407,0.12042368,0.00065817,-0.00098 439,-0.00197599,0.00028988,-0.00002944,0.00011903,-0.00040716,-0.00093 388,-0.00054297,-0.01540210,0.00267049,-0.00360054,-0.03863139,0.02727 396,-0.04328082,-0.00016632,0.00006872,0.00006906,0.00014953,-0.000060 74,0.00023525,0.00056227,0.00008886,0.00008311,-0.01018471,0.02296866, -0.02140370,0.01388264,-0.01336150,0.00100823,0.00049341,-0.00034433,0 .00007247,0.00045367,-0.00025371,-0.00036906,0.00001233,-0.00002420,0. 00006565,0.00030428,0.00011823,-0.00045111,-0.00006490,0.00019961,0.00 000178,0.00134481,0.00398564,-0.00068920,-0.00030068,-0.00016796,-0.00 049555,-0.00025356,-0.00002233,-0.00008229,0.04777914,-0.04101919,0.07 107026,0.00008011,0.00026275,0.00012998,-0.00230962,0.00002932,0.00129 270,-0.01307888,0.02400475,0.00914774,-0.03656096,0.02735154,0.0013396 9,0.00008298,-0.01801419,-0.00566386,0.00009532,0.00027995,-0.00005845 ,0.00009056,-0.00009401,-0.00013001,0.00415990,0.00076789,-0.00027674, -0.00118604,-0.00100734,0.00077569,-0.00160159,-0.00043366,-0.00080649 ,0.00017874,-0.00013657,-0.00022354,0.00009838,-0.00008572,-0.00000585 ,-0.00000199,0.00003457,-0.00002468,0.00001555,-0.00003685,0.00001715, -0.00027678,0.00021855,0.00027087,-0.00023969,-0.00055148,-0.00037372, -0.00006965,0.00001222,0.00005222,0.00005573,-0.00001143,-0.00007680,- 0.00004215,-0.00069481,-0.00039135,0.05103979,-0.00005243,0.00016959,0 .00005387,0.00038285,-0.00002379,-0.00015553,0.01232474,-0.01116630,-0 .00700907,0.02665464,-0.20077131,-0.01866061,-0.00745948,-0.02009687,- 0.00823975,0.00007709,-0.00003630,0.00001439,-0.00000430,-0.00005992,0 .00000340,0.00008449,-0.02360511,0.01878859,0.00022761,0.00054403,0.00 016920,-0.00039972,-0.00023303,-0.00033310,-0.00002875,-0.00007637,-0. 00010172,-0.00000675,-0.00005257,0.00017651,-0.00000240,-0.00000347,-0 .00004126,-0.00002140,0.00007109,-0.00005251,-0.00002257,-0.00018638,- 0.00029961,0.00085949,-0.00146570,0.00105882,-0.00010856,-0.00026545,- 0.00001676,-0.00011907,0.00001897,0.00008385,-0.00037752,0.00040016,-0 .00015696,-0.03250019,0.25634875,-0.00009303,-0.00003092,-0.00001285,0 .00110028,-0.00010346,-0.00047318,0.00825306,-0.01072690,0.00035700,0. 00048683,-0.02252995,-0.03144840,-0.00315953,-0.01418176,-0.00049448,- 0.00005181,-0.00012805,0.00003563,-0.00004459,0.00005399,0.00005970,0. 00379794,0.03426064,-0.01239974,-0.00160383,-0.00153596,0.00042255,-0. 00040805,-0.00064461,-0.00053946,0.00008553,-0.00006023,-0.00011454,-0 .00013547,0.00011972,0.00005761,0.00000230,-0.00001589,0.00001300,0.00 002298,-0.00003742,-0.00008259,0.00036858,-0.00039945,-0.00063760,-0.0 0407667,0.00068564,-0.00534054,0.00070603,0.00044229,0.00007950,0.0001 3522,0.00037979,0.00023158,-0.00020524,-0.00023832,0.00006753,-0.00554 487,0.01454119,0.05049866,0.00002911,0.00012577,-0.00001564,-0.0001451 3,-0.00058441,0.00036735,-0.00074080,-0.00204185,0.01011018,-0.0002096 0,0.00007782,0.00007282,-0.00007260,-0.00006715,0.00009835,0.00013457, 0.00001127,0.00000798,0.00001217,-0.00005637,-0.00000863,0.00024061,0. 00022701,-0.00038095,0.00007260,0.00011397,-0.00015706,-0.00073486,-0. 00042124,-0.00049543,-0.00009586,-0.00013589,0.00005494,-0.03297613,-0 .00596423,0.00142025,0.00016758,-0.00034285,-0.00024749,-0.00121504,-0 .00057613,-0.00075505,-0.17006615,0.02346185,0.07361398,-0.00003201,-0 .00016735,-0.00003490,0.00001608,-0.00002624,0.00000842,-0.00001367,0. 00001999,0.00003238,-0.00002337,0.00002064,-0.00000815,0.00001213,0.00 006711,0.00001908,0.21274008,-0.00002468,-0.00002508,-0.00004975,-0.00 022102,-0.00062385,0.00078349,-0.00622319,0.00345545,0.00753456,0.0003 2791,-0.00024462,0.00083349,0.00003006,-0.00002445,0.00007732,-0.00004 379,-0.00002197,0.00015653,-0.00003440,-0.00007811,0.00005517,-0.00030 323,-0.00014299,0.00021400,0.00000725,-0.00001917,-0.00011671,-0.00075 084,-0.00049768,-0.00033841,-0.00006577,-0.00008642,0.00009293,-0.0145 7422,0.00209896,0.00163936,-0.00079237,0.00045027,-0.00012075,-0.00066 310,-0.00039974,-0.00048331,0.02566611,-0.03789569,-0.01376789,0.00009 489,0.00013334,0.00010048,-0.00001443,0.00001120,0.00001091,-0.0000103 0,-0.00001558,-0.00000308,-0.00000475,-0.00000474,-0.00003914,0.000040 85,0.00001947,-0.00002649,-0.02280483,0.04312737,0.00025574,-0.0001050 2,0.00001139,0.00026919,0.00044722,-0.00054766,0.02155450,0.00221243,- 0.02816525,-0.00021167,0.00093022,-0.00241118,-0.00005265,0.00001502,- 0.00018021,0.00000830,-0.00003057,-0.00008682,-0.00000719,0.00009037,- 0.00000345,0.00059891,0.00019877,-0.00043585,-0.00005022,-0.00005996,0 .00018730,-0.00068196,-0.00019993,-0.00055885,-0.00001932,-0.00006869, 0.00014257,-0.00901479,-0.00066809,0.00514562,-0.00093689,-0.00029013, 0.00052709,-0.00063152,-0.00036519,-0.00034701,0.07398191,-0.01217891, -0.07211646,-0.00008675,-0.00015866,-0.00021081,0.00000346,-0.00001472 ,-0.00001196,0.00003052,0.00003425,0.00000200,0.00000685,0.00000407,0. 00003569,-0.00004379,0.00005434,0.00006109,-0.08908769,0.01378937,0.09 765122,-0.00002277,0.00003522,-0.00005172,0.00010809,0.00016340,-0.000 24223,0.00255066,0.00330783,-0.00222172,-0.00005738,-0.00075395,0.0012 5327,-0.00019553,-0.00019276,0.00004478,0.00003600,0.00002286,0.000019 45,-0.00001524,-0.00000866,0.00001234,-0.00005149,0.00019569,-0.000145 75,-0.00001683,0.00013061,-0.00013429,-0.00092456,-0.00073190,-0.00064 201,-0.00008679,-0.00013239,0.00016863,-0.00117383,-0.02114033,-0.0051 3062,-0.00093062,-0.00063804,-0.00072146,0.00011080,-0.00092662,-0.000 42160,-0.03873814,0.03282545,-0.00051798,0.00002183,-0.00004820,-0.000 01677,0.00001405,-0.00001232,-0.00000252,-0.00000894,0.00000289,0.0000 1648,-0.00004929,-0.00005490,0.00004218,-0.00006510,0.00006353,0.00034 802,-0.00762960,0.02037270,0.00402000,0.04714664,-0.00000103,0.0001052 2,-0.00001085,0.00007993,-0.00036048,0.00091432,0.00406494,-0.01713565 ,0.01396022,-0.00096504,-0.00034582,0.00116790,-0.00012077,-0.00009296 ,0.00014261,0.00006049,-0.00009511,-0.00000414,0.00002289,-0.00003438, -0.00004579,0.00027222,0.00019078,-0.00039818,0.00008653,0.00006868,-0 .00016741,-0.00037129,-0.00038296,-0.00021293,-0.00009060,-0.00007928, 0.00002228,-0.00861069,-0.02406424,-0.00829758,-0.00071053,-0.00060006 ,-0.00063591,-0.00021268,0.00058824,-0.00005768,0.03015930,-0.20793103 ,0.00157708,-0.00000377,-0.00012771,-0.00006358,-0.00000076,-0.0000223 0,0.00001137,-0.00001148,0.00002460,0.00002939,-0.00005405,0.00006650, -0.00000775,-0.00007532,0.00021890,0.00018745,0.00889377,-0.00944029,- 0.00346042,-0.03276088,0.25924126,0.00026401,0.00015148,0.00007789,-0. 00008372,0.00074764,-0.00280306,-0.00567840,0.02771768,-0.01080716,0.0 0056561,0.00117724,-0.00141312,0.00021501,0.00024780,-0.00000174,-0.00 009473,0.00023701,0.00019539,-0.00009007,-0.00008953,0.00015910,-0.000 16609,-0.00037985,0.00035017,-0.00002480,-0.00017207,0.00001636,-0.000 58883,-0.00014923,-0.00076521,-0.00004829,-0.00008134,0.00010403,-0.00 372613,-0.01444695,-0.00032344,-0.00061289,-0.00049563,-0.00043285,-0. 00037738,-0.00049177,0.00036726,0.00007685,0.00049478,-0.03304786,0.00 007707,0.00020794,0.00009652,-0.00003173,0.00001460,0.00001178,0.00000 673,-0.00002256,-0.00001870,0.00006318,-0.00001530,-0.00001313,0.00036 440,-0.00007571,-0.00053878,0.00551848,-0.01018284,0.00208925,0.004663 23,-0.00488847,0.04706635,0.00004002,0.00080303,-0.00014407,0.00191112 ,-0.00670866,-0.00188432,-0.13230091,-0.06000880,-0.06471419,-0.035465 74,-0.00801492,-0.00313547,-0.00218483,0.00059269,0.00099137,0.0006379 4,0.00035962,0.00023726,0.00008899,-0.00007469,0.00010514,0.00077867,0 .00069761,-0.00091739,-0.00008965,-0.00019637,0.00001902,0.00012267,0. 00015960,0.00010006,-0.00003978,0.00000153,0.00000089,0.00022985,-0.00 007156,0.00008475,0.00002764,-0.00002367,-0.00007338,-0.00002562,0.000 04142,-0.00001674,-0.00267805,-0.00061500,-0.01046554,-0.00027276,-0.0 0034784,-0.00029194,0.00001306,-0.00001147,0.00002213,0.00001884,0.000 04615,0.00005044,-0.00018897,-0.00015958,-0.00016224,-0.00047697,0.000 36167,-0.00000274,0.00053012,-0.00000888,0.00009472,-0.00002211,0.0003 4895,-0.00029137,0.16934620,0.00052608,-0.00305206,-0.00009688,-0.0186 1093,-0.02854400,-0.01451425,-0.05908706,-0.06977328,-0.03852653,-0.00 057169,0.00419695,0.00139503,0.00064481,-0.00014759,-0.00027991,-0.000 14757,-0.00050472,-0.00017235,-0.00037808,-0.00027227,-0.00023647,0.00 003443,-0.00011782,-0.00029353,0.00012427,0.00014356,-0.00011168,-0.00 005905,0.00004894,-0.00007312,-0.00002244,-0.00003402,-0.00000418,0.00 008676,-0.00026109,0.00121553,0.00009263,0.00003932,-0.00001007,0.0000 3570,0.00009409,0.00002235,0.00340892,0.00460164,0.00269770,0.00002159 ,-0.00010946,0.00008258,-0.00000215,-0.00003022,0.00001365,-0.00002808 ,0.00000375,0.00002694,0.00001400,0.00010107,0.00003152,0.00063872,0.0 0025149,-0.00001126,0.00016935,0.00022443,-0.00017574,0.00028068,0.000 20832,0.00049463,0.07282929,0.09293260,-0.00021292,0.00013330,0.000343 05,-0.00295099,-0.00752582,0.00113171,-0.06388289,-0.03885350,-0.07668 359,0.00650194,0.00224964,0.00723393,0.00120260,-0.00074746,-0.0004882 0,0.00019714,0.00009502,0.00041785,0.00007850,-0.00006309,-0.00006672, -0.00076157,0.00015341,-0.00051258,0.00014187,0.00037899,-0.00037457,0 .00012486,0.00011443,0.00002415,-0.00000333,0.00000852,-0.00004791,-0. 00029794,0.00090742,-0.00259518,-0.00019480,-0.00010041,-0.00010663,-0 .00018477,-0.00015504,-0.00013068,-0.02030090,-0.00551488,-0.02596678, 0.00033348,-0.00001319,0.00021743,-0.00001027,-0.00004488,0.00001909,- 0.00000886,-0.00000074,0.00003386,0.00007876,0.00017479,0.00007598,0.0 0022966,0.00019855,0.00019821,-0.00013332,-0.00015928,-0.00077774,-0.0 0033997,0.00023827,-0.00036923,0.08039355,0.04852609,0.09842444||0.000 05479,0.00006429,0.00008992,-0.00005716,-0.00007120,-0.00005395,0.0000 0573,0.00000745,-0.00000398,0.00002150,0.00004969,-0.00001214,-0.00008 320,0.00002074,-0.00001091,-0.00001213,0.00000235,-0.00000954,0.000015 48,0.00000221,0.00000032,-0.00002209,-0.00003187,0.00002125,0.00005776 ,-0.00001856,0.00005567,0.00000763,-0.00003007,-0.00002631,-0.00001215 ,-0.00000018,0.00000983,-0.00000053,-0.00001402,-0.00007411,-0.0000102 0,-0.00000084,-0.00000111,-0.00001343,-0.00000336,-0.00000585,0.000026 65,0.00002317,0.00007074,-0.00004441,0.00007616,-0.00005236,0.00002733 ,-0.00007071,0.00002289,0.00000267,-0.00001315,0.00001189,0.00000383,0 .00001665,-0.00001492,0.00000550,-0.00002313,0.00001238,0.00002945,-0. 00000214,-0.00000251,0.00000784,0.00000532,0.00000774,-0.00001088,0.00 001117,-0.00003494|||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 16:25:23 2017.