Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8436. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.41791 -0.02079 0.31951 C 0.64333 -0.6673 -0.99279 C 0.64741 0.70549 -0.95835 H 3.45636 -0.02178 -0.03455 H 0.22422 -1.4057 -1.64413 H 0.25734 1.47226 -1.59743 H 2.27372 -0.04275 1.40749 O 1.75798 1.16025 -0.2134 O 1.73887 -1.16906 -0.26099 C -0.60569 -0.75245 1.4243 C -1.06036 -1.375 0.29963 C -0.99797 1.36339 0.34546 C -0.57754 0.68304 1.45194 H -0.09564 -1.29958 2.21229 H -0.9215 -2.44644 0.15843 H -0.82563 2.43594 0.25179 H -0.05036 1.18026 2.26094 C -2.06769 0.80296 -0.55931 H -1.97632 1.20731 -1.58466 H -3.04514 1.17715 -0.18342 C -2.09556 -0.73809 -0.59242 H -2.00349 -1.10176 -1.63294 H -3.09146 -1.09194 -0.24656 Add virtual bond connecting atoms C11 and C2 Dist= 4.26D+00. Add virtual bond connecting atoms C11 and H5 Dist= 4.40D+00. Add virtual bond connecting atoms C12 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H6 Dist= 4.38D+00. Add virtual bond connecting atoms H16 and H6 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0971 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0977 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4541 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4548 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3732 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0701 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4098 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.2525 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0717 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4125 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.2 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.3301 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.3157 calculate D2E/DX2 analytically ! ! R14 R(6,16) 2.3497 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3635 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.436 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.0865 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0896 calculate D2E/DX2 analytically ! ! R19 R(11,21) 1.5077 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3653 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.0903 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.509 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.0861 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.106 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1121 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5416 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1061 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3695 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.1814 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.1978 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.6552 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.5645 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4394 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 134.9296 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.9055 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 107.5743 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 112.0061 calculate D2E/DX2 analytically ! ! A11 A(9,2,11) 100.2593 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 134.3639 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 109.7196 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 108.1552 calculate D2E/DX2 analytically ! ! A15 A(6,3,8) 111.736 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 100.3229 calculate D2E/DX2 analytically ! ! A17 A(3,6,16) 89.5348 calculate D2E/DX2 analytically ! ! A18 A(1,8,3) 106.7758 calculate D2E/DX2 analytically ! ! A19 A(1,9,2) 106.7928 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.608 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 121.6583 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 118.7001 calculate D2E/DX2 analytically ! ! A23 A(2,11,10) 94.4507 calculate D2E/DX2 analytically ! ! A24 A(2,11,15) 97.9436 calculate D2E/DX2 analytically ! ! A25 A(2,11,21) 92.7005 calculate D2E/DX2 analytically ! ! A26 A(5,11,10) 120.6806 calculate D2E/DX2 analytically ! ! A27 A(5,11,15) 78.9697 calculate D2E/DX2 analytically ! ! A28 A(5,11,21) 83.715 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.8879 calculate D2E/DX2 analytically ! ! A30 A(10,11,21) 121.6089 calculate D2E/DX2 analytically ! ! A31 A(15,11,21) 115.2295 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 95.795 calculate D2E/DX2 analytically ! ! A33 A(3,12,16) 97.1832 calculate D2E/DX2 analytically ! ! A34 A(3,12,18) 93.657 calculate D2E/DX2 analytically ! ! A35 A(6,12,13) 122.4436 calculate D2E/DX2 analytically ! ! A36 A(6,12,18) 84.1854 calculate D2E/DX2 analytically ! ! A37 A(13,12,16) 120.7404 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 121.2763 calculate D2E/DX2 analytically ! ! A39 A(16,12,18) 115.2067 calculate D2E/DX2 analytically ! ! A40 A(10,13,12) 118.4575 calculate D2E/DX2 analytically ! ! A41 A(10,13,17) 118.7816 calculate D2E/DX2 analytically ! ! A42 A(12,13,17) 121.6696 calculate D2E/DX2 analytically ! ! A43 A(12,18,19) 111.1939 calculate D2E/DX2 analytically ! ! A44 A(12,18,20) 107.1847 calculate D2E/DX2 analytically ! ! A45 A(12,18,21) 113.3876 calculate D2E/DX2 analytically ! ! A46 A(19,18,20) 105.2455 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 110.3066 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 109.1304 calculate D2E/DX2 analytically ! ! A49 A(11,21,18) 113.4009 calculate D2E/DX2 analytically ! ! A50 A(11,21,22) 111.1344 calculate D2E/DX2 analytically ! ! A51 A(11,21,23) 107.2455 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.3263 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.122 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.2185 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 122.1191 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -110.7023 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 6.0391 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -121.7146 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 111.1564 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -5.6456 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -2.5835 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -156.8527 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) 94.6131 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 154.9506 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.6814 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -107.8528 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,6) -96.7863 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 108.9445 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,12) 0.4103 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 3.1752 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 166.2093 calculate D2E/DX2 analytically ! ! D18 D(11,2,9,1) -109.8967 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,10) -58.1509 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,15) 179.7921 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,21) 63.8518 calculate D2E/DX2 analytically ! ! D22 D(9,2,11,10) 56.7005 calculate D2E/DX2 analytically ! ! D23 D(9,2,11,15) -65.3564 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,21) 178.7033 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,16) 127.3837 calculate D2E/DX2 analytically ! ! D26 D(8,3,6,16) -78.7179 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,1) -4.2525 calculate D2E/DX2 analytically ! ! D28 D(6,3,8,1) -164.7327 calculate D2E/DX2 analytically ! ! D29 D(12,3,8,1) 109.4343 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,13) 57.4677 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,16) 179.5158 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,18) -64.4961 calculate D2E/DX2 analytically ! ! D33 D(8,3,12,13) -57.4089 calculate D2E/DX2 analytically ! ! D34 D(8,3,12,16) 64.6392 calculate D2E/DX2 analytically ! ! D35 D(8,3,12,18) -179.3727 calculate D2E/DX2 analytically ! ! D36 D(3,6,12,16) 133.0122 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,2) 66.0717 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,5) 72.5916 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,15) 168.0819 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,21) -29.8627 calculate D2E/DX2 analytically ! ! D41 D(14,10,11,2) -102.1464 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,5) -95.6266 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) -0.1362 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,21) 161.9191 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,12) -0.5078 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,17) -168.7695 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,12) 168.0637 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) -0.198 calculate D2E/DX2 analytically ! ! D49 D(2,11,21,18) -68.6249 calculate D2E/DX2 analytically ! ! D50 D(2,11,21,22) 56.3403 calculate D2E/DX2 analytically ! ! D51 D(2,11,21,23) 170.8391 calculate D2E/DX2 analytically ! ! D52 D(5,11,21,18) -94.0611 calculate D2E/DX2 analytically ! ! D53 D(5,11,21,22) 30.9041 calculate D2E/DX2 analytically ! ! D54 D(5,11,21,23) 145.4029 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,18) 28.2815 calculate D2E/DX2 analytically ! ! D56 D(10,11,21,22) 153.2466 calculate D2E/DX2 analytically ! ! D57 D(10,11,21,23) -92.2545 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,18) -168.7133 calculate D2E/DX2 analytically ! ! D59 D(15,11,21,22) -43.7481 calculate D2E/DX2 analytically ! ! D60 D(15,11,21,23) 70.7508 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,10) -66.8554 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,17) 101.0511 calculate D2E/DX2 analytically ! ! D63 D(6,12,13,10) -73.223 calculate D2E/DX2 analytically ! ! D64 D(6,12,13,17) 94.6835 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) -168.7778 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) -0.8713 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,10) 30.9993 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,17) -161.0942 calculate D2E/DX2 analytically ! ! D69 D(3,12,18,19) -55.6549 calculate D2E/DX2 analytically ! ! D70 D(3,12,18,20) -170.1822 calculate D2E/DX2 analytically ! ! D71 D(3,12,18,21) 69.3211 calculate D2E/DX2 analytically ! ! D72 D(6,12,18,19) -30.0136 calculate D2E/DX2 analytically ! ! D73 D(6,12,18,20) -144.5409 calculate D2E/DX2 analytically ! ! D74 D(6,12,18,21) 94.9624 calculate D2E/DX2 analytically ! ! D75 D(13,12,18,19) -154.6995 calculate D2E/DX2 analytically ! ! D76 D(13,12,18,20) 90.7732 calculate D2E/DX2 analytically ! ! D77 D(13,12,18,21) -29.7235 calculate D2E/DX2 analytically ! ! D78 D(16,12,18,19) 44.0497 calculate D2E/DX2 analytically ! ! D79 D(16,12,18,20) -70.4776 calculate D2E/DX2 analytically ! ! D80 D(16,12,18,21) 169.0257 calculate D2E/DX2 analytically ! ! D81 D(12,18,21,11) 0.7557 calculate D2E/DX2 analytically ! ! D82 D(12,18,21,22) -124.6434 calculate D2E/DX2 analytically ! ! D83 D(12,18,21,23) 120.2241 calculate D2E/DX2 analytically ! ! D84 D(19,18,21,11) 126.2081 calculate D2E/DX2 analytically ! ! D85 D(19,18,21,22) 0.809 calculate D2E/DX2 analytically ! ! D86 D(19,18,21,23) -114.3235 calculate D2E/DX2 analytically ! ! D87 D(20,18,21,11) -118.6331 calculate D2E/DX2 analytically ! ! D88 D(20,18,21,22) 115.9679 calculate D2E/DX2 analytically ! ! D89 D(20,18,21,23) 0.8353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417912 -0.020792 0.319509 2 6 0 0.643325 -0.667295 -0.992789 3 6 0 0.647407 0.705489 -0.958348 4 1 0 3.456358 -0.021776 -0.034551 5 1 0 0.224224 -1.405702 -1.644134 6 1 0 0.257342 1.472257 -1.597428 7 1 0 2.273722 -0.042751 1.407490 8 8 0 1.757978 1.160247 -0.213396 9 8 0 1.738874 -1.169059 -0.260986 10 6 0 -0.605685 -0.752452 1.424295 11 6 0 -1.060363 -1.374995 0.299631 12 6 0 -0.997967 1.363391 0.345457 13 6 0 -0.577539 0.683041 1.451937 14 1 0 -0.095640 -1.299575 2.212288 15 1 0 -0.921495 -2.446438 0.158429 16 1 0 -0.825627 2.435942 0.251789 17 1 0 -0.050355 1.180256 2.260944 18 6 0 -2.067689 0.802955 -0.559307 19 1 0 -1.976321 1.207308 -1.584656 20 1 0 -3.045142 1.177148 -0.183417 21 6 0 -2.095556 -0.738087 -0.592419 22 1 0 -2.003489 -1.101760 -1.632935 23 1 0 -3.091459 -1.091939 -0.246555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299837 0.000000 3 C 2.301106 1.373222 0.000000 4 H 1.097146 3.041064 3.045081 0.000000 5 H 3.253634 1.070113 2.259760 3.866872 0.000000 6 H 3.251447 2.256602 1.071684 3.861143 2.878528 7 H 1.097714 2.968095 2.966809 1.865087 3.920521 8 O 1.454082 2.278116 1.412489 2.076935 3.314137 9 O 1.454848 1.409798 2.278496 2.077807 2.064767 10 C 3.301215 2.722053 3.061506 4.377478 3.245110 11 C 3.732648 2.252497 2.971095 4.726907 2.330092 12 C 3.685765 2.934012 2.200000 4.680182 3.622168 13 C 3.278796 3.048049 2.703788 4.356459 3.819860 14 H 3.396445 3.349383 3.824308 4.392920 3.871120 15 H 4.130538 2.634258 3.693682 5.008176 2.375929 16 H 4.069481 3.651969 2.574632 4.945479 4.410775 17 H 3.362146 3.805445 3.328080 4.360185 4.691717 18 C 4.644512 3.114344 2.745993 5.609870 3.362719 19 H 4.944022 3.275208 2.743726 5.781650 3.416688 20 H 5.615421 4.202599 3.802354 6.612797 4.415151 21 C 4.660206 2.768895 3.121164 5.625661 2.633096 22 H 4.952708 2.757566 3.278485 5.790607 2.248380 23 H 5.641006 3.832206 4.209099 6.638080 3.611846 6 7 8 9 10 6 H 0.000000 7 H 3.923082 0.000000 8 O 2.065140 2.083379 0.000000 9 O 3.310221 2.082893 2.329870 0.000000 10 C 3.850319 2.965627 3.453600 2.917309 0.000000 11 C 3.666336 3.757439 3.825401 2.862242 1.363511 12 C 2.315697 3.716060 2.819365 3.777747 2.407191 13 C 3.258606 2.942523 2.907869 3.424930 1.436035 14 H 4.724572 2.800211 3.920531 3.082136 1.086472 15 H 4.452961 4.188947 4.508437 2.980800 2.138163 16 H 2.349705 4.133464 2.918700 4.453722 3.404262 17 H 3.881620 2.761424 3.064772 3.883394 2.178011 18 C 2.632761 4.840595 3.857854 4.297413 2.914005 19 H 2.249358 5.345882 3.978386 4.604552 3.843578 20 H 3.604569 5.684140 4.803243 5.328932 3.501292 21 C 3.381093 4.855277 4.312430 3.872782 2.507401 22 H 3.426103 5.353524 4.613068 3.986484 3.379723 23 H 4.428818 5.711552 5.347007 4.830970 3.014310 11 12 13 14 15 11 C 0.000000 12 C 2.739480 0.000000 13 C 2.407580 1.365260 0.000000 14 H 2.143510 3.375002 2.177413 0.000000 15 H 1.089593 3.815183 3.403690 2.493124 0.000000 16 H 3.818459 1.090340 2.138823 4.281416 4.884213 17 H 3.375822 2.144900 1.086111 2.480722 4.281631 18 C 2.548715 1.508970 2.505999 3.998918 3.519582 19 H 3.325328 2.169533 3.384131 4.923231 4.183403 20 H 3.268963 2.122574 3.001265 4.535760 4.213919 21 C 1.507657 2.549612 2.916054 3.490174 2.204689 22 H 2.167707 3.316938 3.838656 4.297064 2.487540 23 H 2.122214 3.280523 3.515000 3.881231 2.589869 16 17 18 19 20 16 H 0.000000 17 H 2.492889 0.000000 18 C 2.206183 3.487952 0.000000 19 H 2.491218 4.301013 1.105979 0.000000 20 H 2.588477 3.865703 1.112083 1.762600 0.000000 21 C 3.521344 4.000571 1.541650 2.187079 2.176493 22 H 4.177904 4.917786 2.187404 2.309732 2.894748 23 H 4.222355 4.549586 2.176360 2.884542 2.270438 21 22 23 21 C 0.000000 22 H 1.106078 0.000000 23 H 1.112050 1.762335 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.417912 -0.020792 0.319509 2 6 0 0.643325 -0.667295 -0.992789 3 6 0 0.647407 0.705489 -0.958348 4 1 0 3.456358 -0.021776 -0.034551 5 1 0 0.224224 -1.405702 -1.644134 6 1 0 0.257342 1.472257 -1.597428 7 1 0 2.273722 -0.042751 1.407490 8 8 0 1.757978 1.160247 -0.213396 9 8 0 1.738874 -1.169059 -0.260986 10 6 0 -0.605685 -0.752452 1.424295 11 6 0 -1.060363 -1.374995 0.299631 12 6 0 -0.997967 1.363391 0.345457 13 6 0 -0.577539 0.683041 1.451937 14 1 0 -0.095640 -1.299575 2.212288 15 1 0 -0.921495 -2.446438 0.158429 16 1 0 -0.825627 2.435942 0.251789 17 1 0 -0.050355 1.180256 2.260944 18 6 0 -2.067689 0.802955 -0.559307 19 1 0 -1.976321 1.207308 -1.584656 20 1 0 -3.045142 1.177148 -0.183417 21 6 0 -2.095556 -0.738087 -0.592419 22 1 0 -2.003489 -1.101760 -1.632935 23 1 0 -3.091459 -1.091939 -0.246555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9482282 1.0747116 0.9855988 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 381.7614638996 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=911121. 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) = -0.104843669451E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9997 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 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= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.44D-04 Max=8.94D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.39D-04 Max=2.26D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.77D-05 Max=4.30D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.64D-06 Max=8.92D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.75D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.91D-07 Max=5.24D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=8.36D-08 Max=7.32D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 2 RMS=1.13D-08 Max=8.59D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.20D-09 Max=8.25D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.16809 -1.08701 -1.05820 -0.96583 -0.95428 Alpha occ. eigenvalues -- -0.94991 -0.87110 -0.80343 -0.79192 -0.76354 Alpha occ. eigenvalues -- -0.65937 -0.63351 -0.62324 -0.59971 -0.58280 Alpha occ. eigenvalues -- -0.56852 -0.55599 -0.53111 -0.50729 -0.49851 Alpha occ. eigenvalues -- -0.49202 -0.48450 -0.46359 -0.46244 -0.44462 Alpha occ. eigenvalues -- -0.43105 -0.42313 -0.39095 -0.31309 -0.30092 Alpha virt. eigenvalues -- 0.01769 0.02685 0.06090 0.08283 0.08633 Alpha virt. eigenvalues -- 0.11166 0.14357 0.14855 0.16301 0.17205 Alpha virt. eigenvalues -- 0.17245 0.18254 0.18422 0.18886 0.19153 Alpha virt. eigenvalues -- 0.20546 0.20844 0.20944 0.21249 0.21743 Alpha virt. eigenvalues -- 0.22062 0.22657 0.23064 0.23484 0.24096 Alpha virt. eigenvalues -- 0.24175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.787657 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.005103 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.002859 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872743 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.817463 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.818019 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873628 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.422005 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.418200 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165936 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.111805 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.103305 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174050 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857088 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.866392 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866480 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856562 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.263219 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870915 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857154 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.261063 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870976 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857377 Mulliken charges: 1 1 C 0.212343 2 C -0.005103 3 C -0.002859 4 H 0.127257 5 H 0.182537 6 H 0.181981 7 H 0.126372 8 O -0.422005 9 O -0.418200 10 C -0.165936 11 C -0.111805 12 C -0.103305 13 C -0.174050 14 H 0.142912 15 H 0.133608 16 H 0.133520 17 H 0.143438 18 C -0.263219 19 H 0.129085 20 H 0.142846 21 C -0.261063 22 H 0.129024 23 H 0.142623 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.465972 2 C 0.177433 3 C 0.179122 8 O -0.422005 9 O -0.418200 10 C -0.023024 11 C 0.021803 12 C 0.030215 13 C -0.030611 18 C 0.008712 21 C 0.010584 APT charges: 1 1 C 0.212343 2 C -0.005103 3 C -0.002859 4 H 0.127257 5 H 0.182537 6 H 0.181981 7 H 0.126372 8 O -0.422005 9 O -0.418200 10 C -0.165936 11 C -0.111805 12 C -0.103305 13 C -0.174050 14 H 0.142912 15 H 0.133608 16 H 0.133520 17 H 0.143438 18 C -0.263219 19 H 0.129085 20 H 0.142846 21 C -0.261063 22 H 0.129024 23 H 0.142623 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.465972 2 C 0.177433 3 C 0.179122 8 O -0.422005 9 O -0.418200 10 C -0.023024 11 C 0.021803 12 C 0.030215 13 C -0.030611 18 C 0.008712 21 C 0.010584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1280 Y= 0.0282 Z= -0.8177 Tot= 1.3935 N-N= 3.817614638996D+02 E-N=-6.872498890652D+02 KE=-3.753466547009D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.124 0.127 81.233 9.948 0.633 63.504 Calling FoFJK, ICntrl= 100147 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 -0.000022331 0.000105832 -0.000008349 2 6 0.015332264 0.006320486 -0.011613436 3 6 0.016702159 -0.006561253 -0.013330981 4 1 0.000004407 -0.000002924 -0.000005248 5 1 0.000001001 0.000013591 0.000002317 6 1 0.000023014 -0.000103141 0.000069591 7 1 -0.000009260 -0.000021036 -0.000008012 8 8 0.000021821 -0.000059440 0.000019374 9 8 -0.000036842 -0.000043097 0.000000955 10 6 -0.000006902 -0.000048808 0.000016681 11 6 -0.015287137 -0.006334487 0.011626026 12 6 -0.016696242 0.006670732 0.013289217 13 6 -0.000004553 0.000050807 -0.000001300 14 1 0.000009443 0.000012003 0.000006397 15 1 -0.000005227 -0.000018108 -0.000012861 16 1 -0.000012111 0.000007971 -0.000003746 17 1 0.000006723 -0.000007629 0.000006862 18 6 -0.000008346 0.000051813 -0.000066701 19 1 -0.000036414 0.000006081 0.000020883 20 1 0.000016964 -0.000000127 -0.000002539 21 6 0.000030803 -0.000022370 0.000000615 22 1 0.000005675 -0.000000111 -0.000006380 23 1 -0.000028909 -0.000016783 0.000000635 ------------------------------------------------------------------- Cartesian Forces: Max 0.016702159 RMS 0.005133767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014056035 RMS 0.001830591 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01722 0.00096 0.00382 0.00505 0.00539 Eigenvalues --- 0.00740 0.00890 0.00980 0.01154 0.01334 Eigenvalues --- 0.01448 0.01714 0.01880 0.02137 0.02146 Eigenvalues --- 0.02426 0.02603 0.02761 0.02957 0.03072 Eigenvalues --- 0.04005 0.04653 0.05255 0.05320 0.05689 Eigenvalues --- 0.05795 0.06126 0.06381 0.06750 0.07107 Eigenvalues --- 0.07515 0.08542 0.08935 0.09081 0.10209 Eigenvalues --- 0.10413 0.10436 0.11484 0.13954 0.19949 Eigenvalues --- 0.22053 0.23005 0.23939 0.24170 0.24833 Eigenvalues --- 0.25113 0.25140 0.25176 0.25703 0.26420 Eigenvalues --- 0.26996 0.27618 0.28148 0.30784 0.32157 Eigenvalues --- 0.32743 0.34475 0.36549 0.37119 0.42230 Eigenvalues --- 0.54311 0.55157 0.62293 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 0.48177 0.46236 -0.23144 0.21861 -0.20852 D13 D17 D28 D25 A17 1 0.19671 0.16787 -0.15967 -0.15404 0.14896 RFO step: Lambda0=1.324657573D-02 Lambda=-3.78617074D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.02886461 RMS(Int)= 0.00158588 Iteration 2 RMS(Cart)= 0.00138672 RMS(Int)= 0.00088789 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00088789 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00001 0.00000 0.00005 0.00005 2.07336 R2 2.07438 -0.00001 0.00000 0.00049 0.00049 2.07487 R3 2.74782 -0.00053 0.00000 -0.00396 -0.00474 2.74308 R4 2.74927 -0.00045 0.00000 -0.00211 -0.00296 2.74631 R5 2.59501 -0.00159 0.00000 0.02903 0.02942 2.62444 R6 2.02222 -0.00133 0.00000 0.00044 0.00117 2.02339 R7 2.66413 0.00016 0.00000 0.00103 0.00133 2.66546 R8 4.25660 0.01406 0.00000 -0.16319 -0.16392 4.09268 R9 2.02519 -0.00083 0.00000 0.00081 0.00142 2.02661 R10 2.66922 0.00021 0.00000 0.00438 0.00475 2.67397 R11 4.15740 0.01291 0.00000 -0.16313 -0.16410 3.99329 R12 4.40324 0.00655 0.00000 0.03318 0.03337 4.43660 R13 4.37603 0.00529 0.00000 0.02264 0.02266 4.39869 R14 4.44030 0.00307 0.00000 0.02326 0.02373 4.46403 R15 2.57666 0.00076 0.00000 0.02739 0.02763 2.60429 R16 2.71371 0.00145 0.00000 -0.03320 -0.03267 2.68104 R17 2.05314 0.00000 0.00000 -0.00051 -0.00051 2.05262 R18 2.05903 0.00002 0.00000 -0.00086 -0.00086 2.05817 R19 2.84906 0.00032 0.00000 0.00403 0.00409 2.85315 R20 2.57997 0.00061 0.00000 0.02867 0.02892 2.60889 R21 2.06044 -0.00075 0.00000 -0.00126 -0.00144 2.05900 R22 2.85154 0.00034 0.00000 0.00484 0.00486 2.85640 R23 2.05245 0.00000 0.00000 -0.00075 -0.00075 2.05170 R24 2.09000 -0.00002 0.00000 -0.00119 -0.00119 2.08881 R25 2.10153 -0.00002 0.00000 -0.00158 -0.00158 2.09995 R26 2.91330 0.00083 0.00000 0.00226 0.00235 2.91565 R27 2.09018 0.00001 0.00000 -0.00112 -0.00112 2.08906 R28 2.10147 0.00003 0.00000 -0.00123 -0.00123 2.10024 A1 2.03103 0.00000 0.00000 -0.00068 -0.00069 2.03034 A2 1.88812 0.00035 0.00000 -0.00011 0.00011 1.88823 A3 1.88841 0.00033 0.00000 -0.00064 -0.00048 1.88792 A4 1.89639 -0.00014 0.00000 0.00140 0.00153 1.89792 A5 1.89481 -0.00015 0.00000 0.00008 0.00026 1.89507 A6 1.85772 -0.00044 0.00000 -0.00002 -0.00076 1.85696 A7 2.35497 0.00166 0.00000 -0.02649 -0.02975 2.32521 A8 1.91821 0.00009 0.00000 -0.00561 -0.00605 1.91216 A9 1.87753 -0.00082 0.00000 -0.00008 -0.00070 1.87683 A10 1.95487 -0.00083 0.00000 -0.01066 -0.01547 1.93940 A11 1.74985 0.00165 0.00000 0.02141 0.02169 1.77154 A12 2.34509 0.00159 0.00000 -0.02585 -0.02954 2.31555 A13 1.91497 -0.00011 0.00000 -0.00865 -0.00943 1.90554 A14 1.88766 -0.00002 0.00000 0.00507 0.00462 1.89229 A15 1.95016 -0.00056 0.00000 -0.01580 -0.02042 1.92974 A16 1.75097 0.00130 0.00000 0.02499 0.02547 1.77644 A17 1.56268 0.00354 0.00000 -0.08922 -0.08910 1.47357 A18 1.86359 0.00032 0.00000 0.00552 0.00629 1.86988 A19 1.86389 0.00020 0.00000 0.00486 0.00549 1.86938 A20 2.07010 0.00035 0.00000 -0.00962 -0.01076 2.05934 A21 2.12334 -0.00018 0.00000 -0.00834 -0.00779 2.11555 A22 2.07171 -0.00017 0.00000 0.01657 0.01710 2.08881 A23 1.64848 0.00050 0.00000 0.05227 0.05385 1.70232 A24 1.70944 -0.00033 0.00000 -0.00157 -0.00233 1.70711 A25 1.61793 -0.00020 0.00000 0.03247 0.03281 1.65074 A26 2.10627 -0.00086 0.00000 0.05787 0.05741 2.16368 A27 1.37828 0.00025 0.00000 0.00026 0.00063 1.37891 A28 1.46110 0.00082 0.00000 0.02672 0.02783 1.48893 A29 2.10989 0.00049 0.00000 -0.00729 -0.00804 2.10186 A30 2.12248 -0.00080 0.00000 -0.02365 -0.02644 2.09604 A31 2.01113 0.00030 0.00000 0.00538 0.00460 2.01573 A32 1.67194 0.00058 0.00000 0.05023 0.05173 1.72367 A33 1.69617 -0.00133 0.00000 0.00302 0.00222 1.69839 A34 1.63462 -0.00025 0.00000 0.03273 0.03311 1.66773 A35 2.13704 -0.00047 0.00000 0.05420 0.05389 2.19094 A36 1.46931 0.00047 0.00000 0.03084 0.03186 1.50117 A37 2.10732 0.00054 0.00000 -0.00787 -0.00880 2.09852 A38 2.11667 -0.00064 0.00000 -0.02486 -0.02763 2.08904 A39 2.01074 0.00041 0.00000 0.00380 0.00298 2.01372 A40 2.06747 0.00021 0.00000 -0.01018 -0.01130 2.05618 A41 2.07313 -0.00016 0.00000 0.01702 0.01755 2.09068 A42 2.12354 -0.00006 0.00000 -0.00820 -0.00766 2.11588 A43 1.94070 -0.00009 0.00000 0.00154 0.00182 1.94252 A44 1.87073 -0.00015 0.00000 0.00406 0.00433 1.87506 A45 1.97899 0.00041 0.00000 -0.01113 -0.01208 1.96690 A46 1.83688 0.00006 0.00000 0.00265 0.00248 1.83936 A47 1.92521 -0.00028 0.00000 0.00296 0.00345 1.92866 A48 1.90468 0.00004 0.00000 0.00099 0.00108 1.90577 A49 1.97922 0.00046 0.00000 -0.01068 -0.01160 1.96762 A50 1.93966 -0.00017 0.00000 0.00194 0.00222 1.94189 A51 1.87179 -0.00011 0.00000 0.00361 0.00386 1.87564 A52 1.92556 -0.00015 0.00000 0.00309 0.00357 1.92912 A53 1.90454 -0.00013 0.00000 0.00059 0.00068 1.90522 A54 1.83641 0.00007 0.00000 0.00244 0.00227 1.83868 D1 2.13138 -0.00020 0.00000 0.03120 0.03112 2.16250 D2 -1.93212 -0.00005 0.00000 0.03122 0.03135 -1.90077 D3 0.10540 -0.00053 0.00000 0.03201 0.03202 0.13742 D4 -2.12432 0.00022 0.00000 -0.03011 -0.02995 -2.15427 D5 1.94004 0.00010 0.00000 -0.02889 -0.02894 1.91110 D6 -0.09853 0.00057 0.00000 -0.03056 -0.03045 -0.12899 D7 -0.04509 -0.00042 0.00000 -0.00028 -0.00049 -0.04558 D8 -2.73760 -0.00281 0.00000 0.14967 0.14836 -2.58923 D9 1.65131 -0.00426 0.00000 0.12223 0.12098 1.77229 D10 2.70440 0.00246 0.00000 -0.14769 -0.14650 2.55790 D11 0.01189 0.00006 0.00000 0.00226 0.00236 0.01425 D12 -1.88239 -0.00138 0.00000 -0.02518 -0.02503 -1.90741 D13 -1.68924 0.00401 0.00000 -0.12552 -0.12451 -1.81375 D14 1.90144 0.00162 0.00000 0.02443 0.02434 1.92578 D15 0.00716 0.00017 0.00000 -0.00300 -0.00304 0.00412 D16 0.05542 -0.00038 0.00000 0.01781 0.01763 0.07305 D17 2.90090 0.00235 0.00000 -0.09769 -0.09815 2.80275 D18 -1.91806 -0.00028 0.00000 0.00979 0.01035 -1.90771 D19 -1.01493 0.00032 0.00000 0.01557 0.01582 -0.99911 D20 3.13796 -0.00023 0.00000 0.01217 0.01224 -3.13298 D21 1.11442 -0.00046 0.00000 0.00110 0.00178 1.11621 D22 0.98961 0.00086 0.00000 0.01861 0.01836 1.00797 D23 -1.14068 0.00031 0.00000 0.01521 0.01479 -1.12590 D24 3.11896 0.00008 0.00000 0.00415 0.00433 3.12329 D25 2.22326 -0.00331 0.00000 0.08840 0.08728 2.31055 D26 -1.37389 -0.00078 0.00000 -0.06247 -0.06109 -1.43498 D27 -0.07422 0.00027 0.00000 -0.02153 -0.02156 -0.09578 D28 -2.87513 -0.00212 0.00000 0.09550 0.09567 -2.77945 D29 1.90999 0.00083 0.00000 -0.00715 -0.00779 1.90220 D30 1.00300 -0.00050 0.00000 -0.00913 -0.00950 0.99350 D31 3.13314 -0.00009 0.00000 -0.00596 -0.00617 3.12697 D32 -1.12567 0.00011 0.00000 0.00391 0.00322 -1.12245 D33 -1.00197 -0.00095 0.00000 -0.01246 -0.01228 -1.01426 D34 1.12817 -0.00053 0.00000 -0.00929 -0.00895 1.11922 D35 -3.13064 -0.00034 0.00000 0.00058 0.00044 -3.13020 D36 2.32150 0.00026 0.00000 -0.00329 -0.00264 2.31886 D37 1.15317 0.00000 0.00000 -0.03095 -0.03108 1.12209 D38 1.26696 -0.00007 0.00000 -0.03515 -0.03532 1.23164 D39 2.93358 0.00002 0.00000 -0.00148 -0.00176 2.93182 D40 -0.52120 0.00004 0.00000 -0.09875 -0.09810 -0.61931 D41 -1.78279 0.00005 0.00000 -0.02505 -0.02520 -1.80799 D42 -1.66900 -0.00002 0.00000 -0.02924 -0.02944 -1.69844 D43 -0.00238 0.00007 0.00000 0.00442 0.00412 0.00175 D44 2.82602 0.00009 0.00000 -0.09285 -0.09222 2.73380 D45 -0.00886 0.00012 0.00000 -0.00040 -0.00040 -0.00926 D46 -2.94558 0.00020 0.00000 0.00782 0.00793 -2.93765 D47 2.93326 0.00007 0.00000 -0.00899 -0.00911 2.92416 D48 -0.00346 0.00014 0.00000 -0.00077 -0.00077 -0.00423 D49 -1.19773 -0.00045 0.00000 0.01465 0.01380 -1.18393 D50 0.98332 -0.00044 0.00000 0.01205 0.01138 0.99470 D51 2.98170 -0.00050 0.00000 0.01800 0.01745 2.99915 D52 -1.64168 0.00061 0.00000 0.01272 0.01353 -1.62815 D53 0.53938 0.00063 0.00000 0.01013 0.01110 0.55048 D54 2.53776 0.00057 0.00000 0.01608 0.01717 2.55494 D55 0.49360 -0.00009 0.00000 0.09378 0.09308 0.58669 D56 2.67466 -0.00008 0.00000 0.09119 0.09066 2.76532 D57 -1.61014 -0.00014 0.00000 0.09714 0.09673 -1.51341 D58 -2.94460 -0.00003 0.00000 -0.00012 -0.00051 -2.94511 D59 -0.76355 -0.00001 0.00000 -0.00272 -0.00293 -0.76648 D60 1.23483 -0.00007 0.00000 0.00323 0.00314 1.23797 D61 -1.16685 -0.00012 0.00000 0.03311 0.03322 -1.13363 D62 1.76367 -0.00022 0.00000 0.02772 0.02784 1.79152 D63 -1.27798 0.00005 0.00000 0.03230 0.03238 -1.24560 D64 1.65254 -0.00005 0.00000 0.02691 0.02700 1.67954 D65 -2.94573 0.00097 0.00000 -0.00028 0.00015 -2.94558 D66 -0.01521 0.00087 0.00000 -0.00567 -0.00523 -0.02044 D67 0.54104 -0.00017 0.00000 0.09875 0.09809 0.63913 D68 -2.81162 -0.00027 0.00000 0.09336 0.09271 -2.71891 D69 -0.97136 0.00062 0.00000 -0.01412 -0.01349 -0.98485 D70 -2.97024 0.00068 0.00000 -0.02038 -0.01988 -2.99012 D71 1.20988 0.00049 0.00000 -0.01757 -0.01677 1.19311 D72 -0.52384 -0.00024 0.00000 -0.01124 -0.01206 -0.53590 D73 -2.52272 -0.00018 0.00000 -0.01750 -0.01845 -2.54116 D74 1.65741 -0.00037 0.00000 -0.01468 -0.01534 1.64206 D75 -2.70002 0.00020 0.00000 -0.08990 -0.08933 -2.78935 D76 1.58429 0.00026 0.00000 -0.09616 -0.09572 1.48857 D77 -0.51877 0.00007 0.00000 -0.09334 -0.09261 -0.61138 D78 0.76881 -0.00092 0.00000 0.00578 0.00587 0.77469 D79 -1.23007 -0.00086 0.00000 -0.00048 -0.00051 -1.23058 D80 2.95006 -0.00105 0.00000 0.00234 0.00260 2.95265 D81 0.01319 0.00001 0.00000 -0.00001 0.00000 0.01319 D82 -2.17544 0.00000 0.00000 0.00309 0.00304 -2.17239 D83 2.09831 0.00007 0.00000 -0.00190 -0.00208 2.09623 D84 2.20275 -0.00003 0.00000 -0.00410 -0.00404 2.19871 D85 0.01412 -0.00003 0.00000 -0.00099 -0.00099 0.01313 D86 -1.99532 0.00004 0.00000 -0.00598 -0.00612 -2.00144 D87 -2.07054 -0.00009 0.00000 0.00131 0.00151 -2.06903 D88 2.02402 -0.00009 0.00000 0.00442 0.00456 2.02858 D89 0.01458 -0.00002 0.00000 -0.00057 -0.00057 0.01401 Item Value Threshold Converged? Maximum Force 0.014056 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.124826 0.001800 NO RMS Displacement 0.029395 0.001200 NO Predicted change in Energy= 5.821855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411736 -0.023956 0.312404 2 6 0 0.616538 -0.675145 -0.976303 3 6 0 0.619314 0.713117 -0.938049 4 1 0 3.451359 -0.025459 -0.038271 5 1 0 0.266845 -1.388244 -1.694410 6 1 0 0.301352 1.460225 -1.638655 7 1 0 2.264673 -0.048516 1.400206 8 8 0 1.755551 1.156112 -0.220443 9 8 0 1.734551 -1.169160 -0.272374 10 6 0 -0.622443 -0.741318 1.438890 11 6 0 -1.016156 -1.359012 0.271545 12 6 0 -0.958089 1.349691 0.315755 13 6 0 -0.596981 0.676941 1.465956 14 1 0 -0.157040 -1.303057 2.243678 15 1 0 -0.867291 -2.429451 0.136561 16 1 0 -0.780923 2.421205 0.228291 17 1 0 -0.116410 1.192090 2.292060 18 6 0 -2.066459 0.803169 -0.554637 19 1 0 -2.009752 1.211271 -1.580324 20 1 0 -3.028481 1.175883 -0.141759 21 6 0 -2.092130 -0.739165 -0.587307 22 1 0 -2.034751 -1.105906 -1.628607 23 1 0 -3.072198 -1.095902 -0.203358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.303812 0.000000 3 C 2.306444 1.388792 0.000000 4 H 1.097175 3.055848 3.061956 0.000000 5 H 3.238694 1.070734 2.260980 3.839415 0.000000 6 H 3.234679 2.257844 1.072437 3.832889 2.849223 7 H 1.097972 2.959190 2.958838 1.864932 3.919545 8 O 1.451573 2.285209 1.415005 2.074864 3.295841 9 O 1.453284 1.410503 2.286885 2.076123 2.055321 10 C 3.315089 2.715255 3.050766 4.392075 3.320679 11 C 3.678925 2.165754 2.903721 4.672584 2.347748 12 C 3.639043 2.872077 2.113160 4.632451 3.610749 13 C 3.297623 3.043912 2.694424 4.375514 3.872866 14 H 3.458978 3.370605 3.845916 4.456466 3.961751 15 H 4.070545 2.552999 3.638751 4.945754 2.392244 16 H 4.022307 3.604349 2.497714 4.895858 4.393915 17 H 3.433559 3.834837 3.347283 4.431912 4.764131 18 C 4.635744 3.092198 2.714496 5.603532 3.397893 19 H 4.965657 3.289499 2.751847 5.807853 3.457366 20 H 5.589439 4.172402 3.762264 6.591074 4.454732 21 C 4.648205 2.737207 3.095815 5.616146 2.685469 22 H 4.970853 2.764125 3.290862 5.813255 2.319782 23 H 5.611471 3.792263 4.176072 6.612858 3.668502 6 7 8 9 10 6 H 0.000000 7 H 3.919899 0.000000 8 O 2.053901 2.082507 0.000000 9 O 3.291573 2.081921 2.325946 0.000000 10 C 3.895057 2.969328 3.465325 2.943959 0.000000 11 C 3.651409 3.708789 3.774952 2.810388 1.378133 12 C 2.327687 3.676575 2.772873 3.733740 2.397166 13 C 3.325530 2.952910 2.933932 3.444695 1.418745 14 H 4.787313 2.854823 3.972079 3.150645 1.086202 15 H 4.432459 4.132172 4.456794 2.919785 2.146113 16 H 2.362263 4.092500 2.869760 4.412368 3.390016 17 H 3.961937 2.829145 3.133401 3.946882 2.173024 18 C 2.685767 4.827575 3.852793 4.291553 2.905989 19 H 2.325205 5.361093 4.003726 4.625687 3.853943 20 H 3.661875 5.647502 4.784720 5.310627 3.458776 21 C 3.416344 4.838278 4.304802 3.863621 2.503090 22 H 3.470231 5.364403 4.633146 4.006371 3.396626 23 H 4.469306 5.670152 5.327196 4.807802 2.970523 11 12 13 14 15 11 C 0.000000 12 C 2.709686 0.000000 13 C 2.397380 1.380563 0.000000 14 H 2.151865 3.375743 2.172277 0.000000 15 H 1.089137 3.784477 3.389694 2.492621 0.000000 16 H 3.787776 1.089578 2.146650 4.280320 4.852291 17 H 3.376411 2.153844 1.085714 2.495947 4.280835 18 C 2.541799 1.511540 2.501619 3.989065 3.516474 19 H 3.320091 2.172618 3.400184 4.937344 4.184228 20 H 3.262816 2.127452 2.957344 4.481141 4.212676 21 C 1.509820 2.542615 2.908044 3.475201 2.209362 22 H 2.170754 3.312053 3.849940 4.308045 2.496107 23 H 2.126515 3.274120 3.472215 3.811698 2.599137 16 17 18 19 20 16 H 0.000000 17 H 2.492276 0.000000 18 C 2.209891 3.472410 0.000000 19 H 2.499009 4.310506 1.105348 0.000000 20 H 2.596012 3.795246 1.111247 1.763102 0.000000 21 C 3.517443 3.990485 1.542894 2.190221 2.177769 22 H 4.178595 4.932792 2.190658 2.317814 2.899099 23 H 4.219751 4.494296 2.177471 2.889268 2.273040 21 22 23 21 C 0.000000 22 H 1.105484 0.000000 23 H 1.111400 1.762876 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.411516 -0.017749 0.323704 2 6 0 0.623041 -0.678367 -0.969544 3 6 0 0.623056 0.710063 -0.937798 4 1 0 3.452623 -0.018930 -0.022541 5 1 0 0.277742 -1.395484 -1.685773 6 1 0 0.306681 1.453275 -1.643250 7 1 0 2.259871 -0.037487 1.410974 8 8 0 1.755398 1.158565 -0.217461 9 8 0 1.738970 -1.166960 -0.258561 10 6 0 -0.626082 -0.735558 1.440649 11 6 0 -1.013667 -1.359463 0.274556 12 6 0 -0.960857 1.349523 0.306291 13 6 0 -0.603390 0.682857 1.461163 14 1 0 -0.163059 -1.292637 2.250035 15 1 0 -0.862226 -2.430238 0.145234 16 1 0 -0.785326 2.420948 0.214550 17 1 0 -0.127303 1.202781 2.286871 18 6 0 -2.064488 0.796832 -0.566225 19 1 0 -2.004179 1.200227 -1.593566 20 1 0 -3.028954 1.169658 -0.159191 21 6 0 -2.087134 -0.745685 -0.591760 22 1 0 -2.024637 -1.117194 -1.631072 23 1 0 -3.068157 -1.102470 -0.210305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9572946 1.0822570 0.9947235 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 382.3414050006 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002362 0.001729 -0.000805 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580534363218E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 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 -0.000135662 0.000018216 0.000592306 2 6 0.003050982 -0.005095851 -0.001638555 3 6 0.004325365 0.004875525 -0.001670108 4 1 -0.000017610 0.000014624 -0.000040429 5 1 -0.000738370 -0.000156065 -0.001281980 6 1 -0.000727052 0.000009223 -0.001577491 7 1 0.000034625 -0.000013389 0.000021543 8 8 0.000554248 0.000317059 0.000314767 9 8 0.000584476 -0.000275694 0.000173499 10 6 0.003116519 0.007131337 0.004053458 11 6 -0.005521920 -0.004018174 -0.001537718 12 6 -0.005914369 0.004243612 -0.001011533 13 6 0.002883215 -0.007467108 0.003829864 14 1 -0.000300092 0.000125280 0.000267312 15 1 -0.000104262 -0.000237566 -0.000026533 16 1 -0.000258358 0.000634868 0.000206737 17 1 -0.000297685 -0.000115388 0.000252604 18 6 -0.000272824 -0.000284924 -0.000398347 19 1 0.000091284 -0.000081261 0.000033454 20 1 -0.000111813 0.000002950 -0.000132446 21 6 -0.000246260 0.000291990 -0.000318036 22 1 0.000123788 0.000099744 0.000026644 23 1 -0.000118225 -0.000019006 -0.000139011 ------------------------------------------------------------------- Cartesian Forces: Max 0.007467108 RMS 0.002252630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005819699 RMS 0.000911961 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03778 0.00096 0.00382 0.00511 0.00542 Eigenvalues --- 0.00735 0.00890 0.01005 0.01248 0.01337 Eigenvalues --- 0.01474 0.01718 0.01891 0.02136 0.02147 Eigenvalues --- 0.02443 0.02603 0.02762 0.02955 0.03064 Eigenvalues --- 0.03993 0.04926 0.05240 0.05281 0.05692 Eigenvalues --- 0.05791 0.06124 0.06379 0.06750 0.07103 Eigenvalues --- 0.07503 0.08541 0.08933 0.09078 0.10201 Eigenvalues --- 0.10407 0.10426 0.11452 0.13938 0.19929 Eigenvalues --- 0.22001 0.22961 0.23936 0.24164 0.24820 Eigenvalues --- 0.25113 0.25138 0.25175 0.25695 0.26416 Eigenvalues --- 0.26993 0.27613 0.28144 0.30779 0.32145 Eigenvalues --- 0.32734 0.34466 0.36348 0.37071 0.42193 Eigenvalues --- 0.54296 0.55115 0.61993 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 0.49706 0.47178 -0.22397 0.20939 -0.20463 D13 D17 D28 A17 D25 1 0.19134 0.17283 -0.16340 0.15626 -0.14883 RFO step: Lambda0=1.559751679D-04 Lambda=-6.25776632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908933 RMS(Int)= 0.00016910 Iteration 2 RMS(Cart)= 0.00013148 RMS(Int)= 0.00009807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07336 0.00000 0.00000 -0.00007 -0.00007 2.07329 R2 2.07487 0.00002 0.00000 -0.00009 -0.00009 2.07478 R3 2.74308 0.00084 0.00000 0.00069 0.00064 2.74371 R4 2.74631 0.00090 0.00000 0.00053 0.00048 2.74679 R5 2.62444 0.00459 0.00000 0.02053 0.02054 2.64498 R6 2.02339 0.00055 0.00000 0.00330 0.00336 2.02675 R7 2.66546 0.00043 0.00000 -0.00073 -0.00070 2.66476 R8 4.09268 0.00231 0.00000 -0.02963 -0.02979 4.06289 R9 2.02661 0.00063 0.00000 0.00287 0.00292 2.02953 R10 2.67397 0.00046 0.00000 -0.00207 -0.00205 2.67192 R11 3.99329 0.00224 0.00000 -0.00416 -0.00431 3.98899 R12 4.43660 0.00171 0.00000 0.03106 0.03118 4.46778 R13 4.39869 0.00139 0.00000 0.04533 0.04532 4.44401 R14 4.46403 0.00097 0.00000 0.08657 0.08663 4.55066 R15 2.60429 0.00582 0.00000 0.01736 0.01738 2.62168 R16 2.68104 -0.00412 0.00000 -0.02331 -0.02327 2.65777 R17 2.05262 0.00000 0.00000 0.00005 0.00005 2.05268 R18 2.05817 0.00022 0.00000 -0.00040 -0.00040 2.05777 R19 2.85315 0.00085 0.00000 0.00028 0.00028 2.85343 R20 2.60889 0.00581 0.00000 0.01697 0.01699 2.62587 R21 2.05900 0.00043 0.00000 0.00056 0.00063 2.05963 R22 2.85640 0.00089 0.00000 -0.00026 -0.00025 2.85615 R23 2.05170 0.00001 0.00000 0.00017 0.00017 2.05187 R24 2.08881 -0.00006 0.00000 0.00013 0.00013 2.08893 R25 2.09995 0.00005 0.00000 -0.00009 -0.00009 2.09986 R26 2.91565 0.00070 0.00000 -0.00037 -0.00035 2.91529 R27 2.08906 -0.00005 0.00000 0.00016 0.00016 2.08922 R28 2.10024 0.00006 0.00000 -0.00012 -0.00012 2.10012 A1 2.03034 0.00002 0.00000 0.00025 0.00025 2.03059 A2 1.88823 -0.00028 0.00000 -0.00191 -0.00192 1.88631 A3 1.88792 -0.00024 0.00000 -0.00193 -0.00194 1.88599 A4 1.89792 -0.00017 0.00000 0.00104 0.00111 1.89902 A5 1.89507 -0.00020 0.00000 0.00120 0.00126 1.89633 A6 1.85696 0.00098 0.00000 0.00148 0.00135 1.85830 A7 2.32521 -0.00023 0.00000 -0.02128 -0.02148 2.30374 A8 1.91216 -0.00040 0.00000 -0.00411 -0.00421 1.90795 A9 1.87683 -0.00051 0.00000 0.00008 0.00004 1.87687 A10 1.93940 0.00083 0.00000 0.00668 0.00609 1.94550 A11 1.77154 0.00069 0.00000 0.00778 0.00778 1.77932 A12 2.31555 -0.00008 0.00000 -0.02279 -0.02290 2.29265 A13 1.90554 -0.00035 0.00000 -0.00229 -0.00233 1.90321 A14 1.89229 -0.00033 0.00000 -0.00244 -0.00238 1.88990 A15 1.92974 0.00070 0.00000 0.00970 0.00936 1.93910 A16 1.77644 0.00055 0.00000 0.00529 0.00520 1.78164 A17 1.47357 0.00033 0.00000 -0.02899 -0.02899 1.44458 A18 1.86988 -0.00013 0.00000 0.00039 0.00036 1.87023 A19 1.86938 -0.00011 0.00000 0.00087 0.00084 1.87022 A20 2.05934 0.00034 0.00000 0.00129 0.00130 2.06064 A21 2.11555 0.00005 0.00000 -0.00589 -0.00599 2.10955 A22 2.08881 -0.00030 0.00000 0.00844 0.00836 2.09717 A23 1.70232 -0.00023 0.00000 -0.00304 -0.00294 1.69938 A24 1.70711 -0.00019 0.00000 0.00695 0.00691 1.71403 A25 1.65074 0.00023 0.00000 0.00657 0.00649 1.65723 A26 2.16368 -0.00024 0.00000 -0.00354 -0.00369 2.15999 A27 1.37891 0.00002 0.00000 0.01213 0.01219 1.39110 A28 1.48893 0.00015 0.00000 0.00216 0.00226 1.49119 A29 2.10186 0.00016 0.00000 -0.00406 -0.00407 2.09779 A30 2.09604 -0.00034 0.00000 -0.00077 -0.00079 2.09525 A31 2.01573 0.00025 0.00000 0.00087 0.00084 2.01658 A32 1.72367 -0.00028 0.00000 -0.00899 -0.00887 1.71480 A33 1.69839 -0.00031 0.00000 0.01585 0.01581 1.71419 A34 1.66773 0.00018 0.00000 0.00230 0.00218 1.66991 A35 2.19094 -0.00025 0.00000 -0.01139 -0.01146 2.17948 A36 1.50117 0.00012 0.00000 -0.00184 -0.00184 1.49933 A37 2.09852 0.00030 0.00000 -0.00498 -0.00497 2.09355 A38 2.08904 -0.00029 0.00000 0.00051 0.00049 2.08953 A39 2.01372 0.00017 0.00000 0.00084 0.00083 2.01454 A40 2.05618 0.00028 0.00000 0.00217 0.00215 2.05833 A41 2.09068 -0.00028 0.00000 0.00828 0.00819 2.09887 A42 2.11588 0.00008 0.00000 -0.00612 -0.00624 2.10963 A43 1.94252 -0.00014 0.00000 -0.00254 -0.00254 1.93998 A44 1.87506 0.00004 0.00000 0.00313 0.00313 1.87818 A45 1.96690 0.00026 0.00000 0.00019 0.00019 1.96710 A46 1.83936 0.00003 0.00000 -0.00004 -0.00004 1.83933 A47 1.92866 0.00008 0.00000 -0.00033 -0.00037 1.92830 A48 1.90577 -0.00030 0.00000 -0.00027 -0.00025 1.90552 A49 1.96762 0.00027 0.00000 0.00024 0.00025 1.96787 A50 1.94189 -0.00017 0.00000 -0.00243 -0.00243 1.93946 A51 1.87564 0.00007 0.00000 0.00298 0.00298 1.87862 A52 1.92912 0.00012 0.00000 -0.00076 -0.00078 1.92834 A53 1.90522 -0.00035 0.00000 0.00005 0.00006 1.90527 A54 1.83868 0.00004 0.00000 0.00007 0.00007 1.83876 D1 2.16250 0.00011 0.00000 0.01963 0.01962 2.18212 D2 -1.90077 -0.00017 0.00000 0.01934 0.01938 -1.88139 D3 0.13742 0.00003 0.00000 0.02205 0.02212 0.15954 D4 -2.15427 -0.00012 0.00000 -0.02182 -0.02183 -2.17610 D5 1.91110 0.00016 0.00000 -0.02163 -0.02168 1.88942 D6 -0.12899 -0.00005 0.00000 -0.02422 -0.02432 -0.15331 D7 -0.04558 0.00000 0.00000 0.01017 0.01008 -0.03551 D8 -2.58923 -0.00077 0.00000 0.03679 0.03645 -2.55278 D9 1.77229 -0.00108 0.00000 0.03294 0.03270 1.80499 D10 2.55790 0.00072 0.00000 -0.03037 -0.03011 2.52779 D11 0.01425 -0.00005 0.00000 -0.00375 -0.00374 0.01051 D12 -1.90741 -0.00036 0.00000 -0.00760 -0.00749 -1.91490 D13 -1.81375 0.00108 0.00000 -0.02322 -0.02304 -1.83680 D14 1.92578 0.00031 0.00000 0.00340 0.00333 1.92911 D15 0.00412 0.00000 0.00000 -0.00045 -0.00042 0.00370 D16 0.07305 0.00000 0.00000 0.01742 0.01742 0.09047 D17 2.80275 0.00030 0.00000 -0.02212 -0.02242 2.78033 D18 -1.90771 0.00041 0.00000 0.01517 0.01528 -1.89243 D19 -0.99911 0.00007 0.00000 -0.00139 -0.00134 -1.00045 D20 -3.13298 0.00001 0.00000 0.00188 0.00194 -3.13104 D21 1.11621 -0.00026 0.00000 -0.00138 -0.00135 1.11486 D22 1.00797 -0.00026 0.00000 -0.00248 -0.00255 1.00542 D23 -1.12590 -0.00032 0.00000 0.00079 0.00072 -1.12517 D24 3.12329 -0.00059 0.00000 -0.00247 -0.00256 3.12073 D25 2.31055 -0.00086 0.00000 0.01334 0.01299 2.32354 D26 -1.43498 -0.00034 0.00000 -0.01669 -0.01693 -1.45191 D27 -0.09578 0.00009 0.00000 -0.01147 -0.01149 -0.10727 D28 -2.77945 -0.00031 0.00000 0.01994 0.02021 -2.75925 D29 1.90220 -0.00016 0.00000 -0.01259 -0.01261 1.88959 D30 0.99350 -0.00006 0.00000 0.00134 0.00128 0.99477 D31 3.12697 0.00011 0.00000 -0.00191 -0.00202 3.12495 D32 -1.12245 0.00026 0.00000 0.00213 0.00209 -1.12036 D33 -1.01426 0.00020 0.00000 0.00240 0.00240 -1.01186 D34 1.11922 0.00037 0.00000 -0.00086 -0.00090 1.11832 D35 -3.13020 0.00052 0.00000 0.00318 0.00321 -3.12700 D36 2.31886 -0.00036 0.00000 -0.00942 -0.00943 2.30943 D37 1.12209 0.00057 0.00000 0.00641 0.00635 1.12843 D38 1.23164 0.00025 0.00000 0.00032 0.00031 1.23195 D39 2.93182 0.00024 0.00000 0.01163 0.01158 2.94341 D40 -0.61931 0.00051 0.00000 0.00070 0.00067 -0.61863 D41 -1.80799 0.00014 0.00000 -0.01528 -0.01528 -1.82327 D42 -1.69844 -0.00019 0.00000 -0.02137 -0.02131 -1.71975 D43 0.00175 -0.00019 0.00000 -0.01006 -0.01004 -0.00830 D44 2.73380 0.00008 0.00000 -0.02099 -0.02095 2.71285 D45 -0.00926 0.00003 0.00000 0.00263 0.00264 -0.00663 D46 -2.93765 -0.00043 0.00000 -0.01885 -0.01897 -2.95662 D47 2.92416 0.00050 0.00000 0.02219 0.02231 2.94647 D48 -0.00423 0.00004 0.00000 0.00071 0.00070 -0.00352 D49 -1.18393 -0.00033 0.00000 -0.00149 -0.00155 -1.18548 D50 0.99470 -0.00010 0.00000 -0.00422 -0.00429 0.99041 D51 2.99915 -0.00011 0.00000 -0.00370 -0.00377 2.99538 D52 -1.62815 -0.00022 0.00000 0.00186 0.00199 -1.62615 D53 0.55048 0.00000 0.00000 -0.00086 -0.00075 0.54973 D54 2.55494 0.00000 0.00000 -0.00034 -0.00023 2.55470 D55 0.58669 -0.00052 0.00000 -0.00122 -0.00121 0.58548 D56 2.76532 -0.00030 0.00000 -0.00395 -0.00395 2.76136 D57 -1.51341 -0.00030 0.00000 -0.00343 -0.00344 -1.51685 D58 -2.94511 -0.00027 0.00000 -0.01273 -0.01272 -2.95784 D59 -0.76648 -0.00005 0.00000 -0.01546 -0.01547 -0.78195 D60 1.23797 -0.00005 0.00000 -0.01494 -0.01495 1.22302 D61 -1.13363 -0.00052 0.00000 -0.00287 -0.00278 -1.13641 D62 1.79152 -0.00010 0.00000 0.02080 0.02083 1.81235 D63 -1.24560 -0.00026 0.00000 0.00620 0.00618 -1.23942 D64 1.67954 0.00016 0.00000 0.02987 0.02979 1.70933 D65 -2.94558 -0.00006 0.00000 -0.01459 -0.01453 -2.96011 D66 -0.02044 0.00036 0.00000 0.00909 0.00908 -0.01135 D67 0.63913 -0.00056 0.00000 -0.00552 -0.00551 0.63362 D68 -2.71891 -0.00014 0.00000 0.01815 0.01810 -2.70081 D69 -0.98485 0.00007 0.00000 -0.00101 -0.00096 -0.98581 D70 -2.99012 0.00008 0.00000 -0.00142 -0.00137 -2.99148 D71 1.19311 0.00027 0.00000 -0.00329 -0.00327 1.18984 D72 -0.53590 0.00004 0.00000 -0.00681 -0.00688 -0.54278 D73 -2.54116 0.00004 0.00000 -0.00723 -0.00729 -2.54845 D74 1.64206 0.00023 0.00000 -0.00909 -0.00919 1.63287 D75 -2.78935 0.00036 0.00000 0.00803 0.00803 -2.78132 D76 1.48857 0.00037 0.00000 0.00762 0.00762 1.49619 D77 -0.61138 0.00056 0.00000 0.00575 0.00572 -0.60567 D78 0.77469 -0.00015 0.00000 0.01810 0.01807 0.79276 D79 -1.23058 -0.00015 0.00000 0.01769 0.01766 -1.21291 D80 2.95265 0.00005 0.00000 0.01582 0.01576 2.96841 D81 0.01319 -0.00002 0.00000 -0.00203 -0.00202 0.01117 D82 -2.17239 -0.00008 0.00000 0.00159 0.00160 -2.17079 D83 2.09623 0.00000 0.00000 0.00191 0.00192 2.09815 D84 2.19871 0.00006 0.00000 -0.00550 -0.00551 2.19320 D85 0.01313 -0.00001 0.00000 -0.00188 -0.00189 0.01124 D86 -2.00144 0.00008 0.00000 -0.00157 -0.00157 -2.00301 D87 -2.06903 -0.00003 0.00000 -0.00589 -0.00591 -2.07493 D88 2.02858 -0.00010 0.00000 -0.00228 -0.00228 2.02630 D89 0.01401 -0.00001 0.00000 -0.00196 -0.00196 0.01205 Item Value Threshold Converged? Maximum Force 0.005820 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.047958 0.001800 NO RMS Displacement 0.009104 0.001200 NO Predicted change in Energy=-2.432522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403100 -0.026243 0.317482 2 6 0 0.611680 -0.683013 -0.974757 3 6 0 0.617200 0.716172 -0.938592 4 1 0 3.447552 -0.028456 -0.018407 5 1 0 0.276243 -1.380311 -1.717413 6 1 0 0.309849 1.446038 -1.664034 7 1 0 2.240358 -0.050173 1.403017 8 8 0 1.757347 1.154828 -0.226682 9 8 0 1.735853 -1.172097 -0.277976 10 6 0 -0.606348 -0.733677 1.438947 11 6 0 -1.009220 -1.356753 0.266700 12 6 0 -0.957857 1.352441 0.314475 13 6 0 -0.583121 0.672284 1.466784 14 1 0 -0.153191 -1.303039 2.245404 15 1 0 -0.867131 -2.428858 0.139571 16 1 0 -0.792627 2.427099 0.238868 17 1 0 -0.115431 1.195436 2.295362 18 6 0 -2.068681 0.804211 -0.551476 19 1 0 -2.013408 1.212657 -1.577176 20 1 0 -3.031272 1.174727 -0.138076 21 6 0 -2.091660 -0.737960 -0.585021 22 1 0 -2.036282 -1.103175 -1.627054 23 1 0 -3.070138 -1.096728 -0.199097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304434 0.000000 3 C 2.306154 1.399663 0.000000 4 H 1.097136 3.063531 3.067916 0.000000 5 H 3.240034 1.072511 2.262312 3.843350 0.000000 6 H 3.236621 2.258110 1.073980 3.837630 2.827052 7 H 1.097926 2.950743 2.950434 1.865003 3.919706 8 O 1.451910 2.291250 1.413920 2.073725 3.292852 9 O 1.453537 1.410132 2.292020 2.074899 2.060532 10 C 3.288606 2.704095 3.041682 4.365241 3.340616 11 C 3.662891 2.149991 2.897411 4.659236 2.364250 12 C 3.632742 2.875524 2.110882 4.628750 3.622086 13 C 3.275111 3.037351 2.688593 4.352374 3.884683 14 H 3.446987 3.367328 3.848188 4.440130 3.986766 15 H 4.061849 2.544913 3.641001 4.939977 2.419740 16 H 4.029608 3.621845 2.510238 4.906635 4.412016 17 H 3.427464 3.840695 3.350359 4.421119 4.784375 18 C 4.630505 3.094404 2.715063 5.604135 3.410310 19 H 4.962877 3.293563 2.752160 5.813106 3.462029 20 H 5.584108 4.174007 3.763303 6.590685 4.467905 21 C 4.639389 2.731843 3.094744 5.613139 2.702201 22 H 4.964788 2.759299 3.290132 5.815084 2.330824 23 H 5.600815 3.785313 4.174916 6.607128 3.685643 6 7 8 9 10 6 H 0.000000 7 H 3.920754 0.000000 8 O 2.060590 2.083566 0.000000 9 O 3.287746 2.083020 2.327590 0.000000 10 C 3.901162 2.927833 3.453669 2.936996 0.000000 11 C 3.650111 3.682136 3.769000 2.804674 1.387333 12 C 2.351667 3.657982 2.775650 3.739032 2.395806 13 C 3.346357 2.915140 2.928902 3.438541 1.406429 14 H 4.801618 2.829906 3.975233 3.154850 1.086230 15 H 4.433180 4.112289 4.456998 2.920499 2.151749 16 H 2.408105 4.085476 2.887521 4.428831 3.386059 17 H 3.990048 2.810260 3.141600 3.956581 2.167008 18 C 2.703171 4.808100 3.855764 4.295937 2.909520 19 H 2.336564 5.345167 4.005717 4.629462 3.855520 20 H 3.683103 5.627204 4.789480 5.315320 3.465439 21 C 3.420726 4.815779 4.304174 3.864273 2.510502 22 H 3.464705 5.346007 4.631548 4.006715 3.403176 23 H 4.476160 5.644768 5.326807 4.807229 2.980814 11 12 13 14 15 11 C 0.000000 12 C 2.710102 0.000000 13 C 2.395570 1.389552 0.000000 14 H 2.156604 3.380466 2.166331 0.000000 15 H 1.088926 3.786429 3.385150 2.492330 0.000000 16 H 3.790148 1.089911 2.151986 4.283572 4.857543 17 H 3.380532 2.158297 1.085801 2.499260 4.283456 18 C 2.541975 1.511409 2.509515 3.991509 3.517670 19 H 3.318153 2.170730 3.406378 4.939762 4.185905 20 H 3.265107 2.129656 2.970095 4.483709 4.212650 21 C 1.509970 2.542515 2.911080 3.476821 2.209896 22 H 2.169208 3.310980 3.851722 4.310674 2.499063 23 H 2.128840 3.274739 3.477041 3.811394 2.596634 16 17 18 19 20 16 H 0.000000 17 H 2.490935 0.000000 18 C 2.210593 3.474584 0.000000 19 H 2.502637 4.312675 1.105415 0.000000 20 H 2.592692 3.797918 1.111199 1.763092 0.000000 21 C 3.519074 3.992508 1.542708 2.189841 2.177385 22 H 4.182245 4.935447 2.189986 2.316481 2.897567 23 H 4.218556 4.495179 2.177304 2.889470 2.272607 21 22 23 21 C 0.000000 22 H 1.105568 0.000000 23 H 1.111337 1.762941 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.401775 -0.011627 0.326963 2 6 0 0.617579 -0.689473 -0.964387 3 6 0 0.616561 0.710013 -0.942129 4 1 0 3.447308 -0.012352 -0.005554 5 1 0 0.287750 -1.395657 -1.701134 6 1 0 0.308214 1.431207 -1.675774 7 1 0 2.235631 -0.025522 1.412157 8 8 0 1.752373 1.160984 -0.230984 9 8 0 1.741722 -1.166411 -0.259190 10 6 0 -0.608010 -0.721781 1.445804 11 6 0 -1.004223 -1.358327 0.278535 12 6 0 -0.965446 1.351416 0.299514 13 6 0 -0.591324 0.684480 1.459723 14 1 0 -0.154858 -1.281002 2.259327 15 1 0 -0.856805 -2.430975 0.162533 16 1 0 -0.804905 2.426021 0.213745 17 1 0 -0.128724 1.217994 2.284543 18 6 0 -2.070934 0.789483 -0.564480 19 1 0 -2.014216 1.187969 -1.594011 20 1 0 -3.036548 1.159637 -0.157860 21 6 0 -2.086729 -0.753036 -0.582751 22 1 0 -2.026303 -1.128325 -1.620917 23 1 0 -3.064794 -1.112468 -0.196400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554650 1.0842256 0.9967987 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 382.3463410088 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002733 -0.001184 -0.001183 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.620690474676E-02 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9998 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 0.000083960 -0.000054295 0.000110205 2 6 -0.002213329 -0.004007825 0.001878459 3 6 -0.001604999 0.004056082 0.001817683 4 1 0.000009234 -0.000000761 -0.000009773 5 1 -0.000037134 0.000039886 -0.000570938 6 1 -0.000045586 -0.000046715 -0.000563701 7 1 0.000017328 0.000004191 -0.000015456 8 8 0.000203426 -0.000037380 -0.000003099 9 8 0.000404034 0.000023949 0.000081456 10 6 0.000984908 0.002417433 0.002663345 11 6 0.001447553 -0.000417665 -0.004460283 12 6 0.001169678 0.000643455 -0.004107927 13 6 0.000792520 -0.002539820 0.002430457 14 1 -0.000102854 -0.000033310 0.000115998 15 1 -0.000144806 -0.000110213 0.000087446 16 1 -0.000068737 0.000024228 0.000015921 17 1 -0.000088575 0.000028523 0.000115311 18 6 -0.000359577 -0.000010435 0.000311071 19 1 0.000046878 -0.000026333 -0.000002514 20 1 -0.000053207 0.000025365 -0.000089401 21 6 -0.000439317 0.000013395 0.000293666 22 1 0.000052847 0.000032671 -0.000002242 23 1 -0.000054246 -0.000024427 -0.000095684 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460283 RMS 0.001296894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003024212 RMS 0.000469003 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05608 0.00096 0.00401 0.00524 0.00553 Eigenvalues --- 0.00890 0.00943 0.01043 0.01320 0.01439 Eigenvalues --- 0.01685 0.01755 0.02017 0.02136 0.02228 Eigenvalues --- 0.02448 0.02603 0.02780 0.02955 0.03067 Eigenvalues --- 0.03961 0.05047 0.05236 0.05257 0.05692 Eigenvalues --- 0.05721 0.06124 0.06379 0.06749 0.07083 Eigenvalues --- 0.07481 0.08540 0.08932 0.09078 0.10187 Eigenvalues --- 0.10401 0.10423 0.11453 0.13936 0.19893 Eigenvalues --- 0.21938 0.22927 0.23933 0.24159 0.24805 Eigenvalues --- 0.25112 0.25137 0.25174 0.25690 0.26412 Eigenvalues --- 0.26990 0.27613 0.28139 0.30774 0.32132 Eigenvalues --- 0.32726 0.34465 0.35973 0.37062 0.42154 Eigenvalues --- 0.54280 0.55115 0.61369 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D9 D10 1 -0.50551 -0.43912 0.23462 0.21978 -0.21237 D13 D17 A17 D28 D25 1 -0.19250 -0.18231 -0.17615 0.16930 0.14199 RFO step: Lambda0=2.405754780D-04 Lambda=-8.89019174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00408435 RMS(Int)= 0.00003154 Iteration 2 RMS(Cart)= 0.00002811 RMS(Int)= 0.00002010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07329 0.00001 0.00000 0.00011 0.00011 2.07340 R2 2.07478 -0.00002 0.00000 -0.00017 -0.00017 2.07461 R3 2.74371 0.00049 0.00000 0.00110 0.00108 2.74479 R4 2.74679 0.00043 0.00000 0.00037 0.00035 2.74714 R5 2.64498 0.00262 0.00000 -0.00194 -0.00191 2.64307 R6 2.02675 0.00048 0.00000 0.00009 0.00011 2.02686 R7 2.66476 0.00024 0.00000 -0.00021 -0.00020 2.66456 R8 4.06289 -0.00180 0.00000 0.02025 0.02026 4.08316 R9 2.02953 0.00038 0.00000 -0.00027 -0.00023 2.02930 R10 2.67192 0.00006 0.00000 -0.00184 -0.00183 2.67009 R11 3.98899 -0.00149 0.00000 0.02937 0.02936 4.01835 R12 4.46778 -0.00054 0.00000 -0.00202 -0.00204 4.46575 R13 4.44401 -0.00040 0.00000 -0.00454 -0.00455 4.43946 R14 4.55066 -0.00025 0.00000 -0.01551 -0.01550 4.53516 R15 2.62168 0.00302 0.00000 -0.00058 -0.00059 2.62109 R16 2.65777 -0.00134 0.00000 0.00336 0.00335 2.66112 R17 2.05268 0.00006 0.00000 -0.00002 -0.00002 2.05266 R18 2.05777 0.00008 0.00000 -0.00011 -0.00011 2.05767 R19 2.85343 0.00031 0.00000 -0.00072 -0.00073 2.85270 R20 2.62587 0.00292 0.00000 -0.00134 -0.00133 2.62454 R21 2.05963 0.00016 0.00000 -0.00044 -0.00046 2.05918 R22 2.85615 0.00027 0.00000 -0.00117 -0.00118 2.85497 R23 2.05187 0.00006 0.00000 0.00012 0.00012 2.05198 R24 2.08893 -0.00001 0.00000 0.00027 0.00027 2.08920 R25 2.09986 0.00002 0.00000 0.00014 0.00014 2.10000 R26 2.91529 0.00028 0.00000 -0.00015 -0.00016 2.91514 R27 2.08922 -0.00001 0.00000 0.00025 0.00025 2.08947 R28 2.10012 0.00002 0.00000 0.00007 0.00007 2.10019 A1 2.03059 0.00000 0.00000 0.00023 0.00023 2.03082 A2 1.88631 -0.00018 0.00000 -0.00021 -0.00020 1.88611 A3 1.88599 -0.00017 0.00000 -0.00006 -0.00005 1.88593 A4 1.89902 -0.00005 0.00000 -0.00060 -0.00059 1.89843 A5 1.89633 -0.00005 0.00000 -0.00002 -0.00002 1.89631 A6 1.85830 0.00050 0.00000 0.00071 0.00069 1.85900 A7 2.30374 -0.00050 0.00000 0.00198 0.00195 2.30568 A8 1.90795 -0.00026 0.00000 0.00031 0.00030 1.90826 A9 1.87687 -0.00001 0.00000 0.00088 0.00088 1.87775 A10 1.94550 0.00047 0.00000 0.00448 0.00443 1.94993 A11 1.77932 0.00015 0.00000 -0.00195 -0.00194 1.77738 A12 2.29265 -0.00038 0.00000 0.00468 0.00454 2.29719 A13 1.90321 -0.00020 0.00000 0.00167 0.00164 1.90485 A14 1.88990 -0.00012 0.00000 -0.00262 -0.00263 1.88727 A15 1.93910 0.00036 0.00000 0.00622 0.00611 1.94521 A16 1.78164 0.00013 0.00000 -0.00087 -0.00086 1.78078 A17 1.44458 -0.00053 0.00000 0.01593 0.01594 1.46052 A18 1.87023 -0.00001 0.00000 -0.00059 -0.00059 1.86965 A19 1.87022 -0.00004 0.00000 -0.00044 -0.00044 1.86978 A20 2.06064 -0.00009 0.00000 0.00084 0.00082 2.06146 A21 2.10955 0.00007 0.00000 0.00044 0.00045 2.11000 A22 2.09717 0.00004 0.00000 -0.00158 -0.00157 2.09560 A23 1.69938 0.00003 0.00000 -0.00411 -0.00409 1.69529 A24 1.71403 -0.00002 0.00000 -0.00161 -0.00162 1.71241 A25 1.65723 0.00017 0.00000 -0.00072 -0.00073 1.65650 A26 2.15999 0.00024 0.00000 -0.00381 -0.00382 2.15618 A27 1.39110 -0.00003 0.00000 -0.00056 -0.00055 1.39055 A28 1.49119 0.00000 0.00000 -0.00197 -0.00197 1.48922 A29 2.09779 -0.00008 0.00000 0.00086 0.00086 2.09864 A30 2.09525 -0.00011 0.00000 0.00150 0.00150 2.09674 A31 2.01658 0.00012 0.00000 0.00029 0.00028 2.01685 A32 1.71480 -0.00001 0.00000 -0.00635 -0.00632 1.70848 A33 1.71419 0.00007 0.00000 -0.00562 -0.00563 1.70857 A34 1.66991 0.00014 0.00000 -0.00084 -0.00085 1.66906 A35 2.17948 0.00015 0.00000 -0.00612 -0.00616 2.17332 A36 1.49933 0.00004 0.00000 -0.00083 -0.00080 1.49853 A37 2.09355 -0.00005 0.00000 0.00270 0.00265 2.09620 A38 2.08953 -0.00010 0.00000 0.00233 0.00231 2.09184 A39 2.01454 0.00007 0.00000 0.00059 0.00057 2.01511 A40 2.05833 -0.00005 0.00000 0.00097 0.00096 2.05929 A41 2.09887 0.00001 0.00000 -0.00183 -0.00183 2.09704 A42 2.10963 0.00005 0.00000 0.00053 0.00053 2.11017 A43 1.93998 -0.00007 0.00000 -0.00057 -0.00057 1.93941 A44 1.87818 0.00002 0.00000 -0.00002 -0.00001 1.87817 A45 1.96710 0.00013 0.00000 0.00155 0.00154 1.96863 A46 1.83933 0.00001 0.00000 -0.00037 -0.00037 1.83895 A47 1.92830 -0.00004 0.00000 -0.00081 -0.00080 1.92749 A48 1.90552 -0.00005 0.00000 0.00012 0.00013 1.90565 A49 1.96787 0.00010 0.00000 0.00131 0.00130 1.96917 A50 1.93946 -0.00008 0.00000 -0.00061 -0.00061 1.93885 A51 1.87862 0.00005 0.00000 0.00012 0.00012 1.87874 A52 1.92834 -0.00002 0.00000 -0.00074 -0.00074 1.92760 A53 1.90527 -0.00006 0.00000 0.00018 0.00018 1.90546 A54 1.83876 0.00000 0.00000 -0.00033 -0.00033 1.83843 D1 2.18212 0.00009 0.00000 -0.00914 -0.00914 2.17299 D2 -1.88139 -0.00006 0.00000 -0.00939 -0.00938 -1.89078 D3 0.15954 0.00011 0.00000 -0.00933 -0.00933 0.15021 D4 -2.17610 -0.00011 0.00000 0.00786 0.00787 -2.16824 D5 1.88942 0.00004 0.00000 0.00763 0.00763 1.89705 D6 -0.15331 -0.00014 0.00000 0.00795 0.00796 -0.14534 D7 -0.03551 0.00011 0.00000 0.00797 0.00798 -0.02753 D8 -2.55278 0.00039 0.00000 -0.01783 -0.01783 -2.57062 D9 1.80499 0.00039 0.00000 -0.01633 -0.01633 1.78866 D10 2.52779 -0.00034 0.00000 0.02353 0.02354 2.55133 D11 0.01051 -0.00006 0.00000 -0.00227 -0.00227 0.00824 D12 -1.91490 -0.00006 0.00000 -0.00077 -0.00077 -1.91567 D13 -1.83680 -0.00029 0.00000 0.02184 0.02187 -1.81493 D14 1.92911 -0.00001 0.00000 -0.00396 -0.00395 1.92516 D15 0.00370 -0.00001 0.00000 -0.00246 -0.00245 0.00125 D16 0.09047 0.00009 0.00000 -0.00361 -0.00362 0.08685 D17 2.78033 -0.00055 0.00000 0.00796 0.00797 2.78830 D18 -1.89243 0.00013 0.00000 -0.00380 -0.00380 -1.89623 D19 -1.00045 -0.00008 0.00000 0.00042 0.00042 -1.00003 D20 -3.13104 0.00000 0.00000 0.00094 0.00094 -3.13010 D21 1.11486 -0.00016 0.00000 0.00107 0.00108 1.11594 D22 1.00542 -0.00031 0.00000 0.00022 0.00023 1.00565 D23 -1.12517 -0.00023 0.00000 0.00075 0.00075 -1.12443 D24 3.12073 -0.00039 0.00000 0.00088 0.00089 3.12162 D25 2.32354 0.00023 0.00000 -0.01743 -0.01744 2.30610 D26 -1.45191 -0.00021 0.00000 0.00756 0.00763 -1.44429 D27 -0.10727 0.00001 0.00000 0.00727 0.00727 -0.09999 D28 -2.75925 0.00046 0.00000 -0.01273 -0.01273 -2.77198 D29 1.88959 -0.00014 0.00000 0.00456 0.00454 1.89413 D30 0.99477 0.00011 0.00000 0.00402 0.00400 0.99878 D31 3.12495 0.00008 0.00000 0.00372 0.00371 3.12866 D32 -1.12036 0.00018 0.00000 0.00311 0.00309 -1.11727 D33 -1.01186 0.00032 0.00000 0.00358 0.00358 -1.00827 D34 1.11832 0.00028 0.00000 0.00327 0.00329 1.12161 D35 -3.12700 0.00039 0.00000 0.00266 0.00267 -3.12433 D36 2.30943 -0.00017 0.00000 -0.00134 -0.00128 2.30815 D37 1.12843 0.00013 0.00000 0.00377 0.00376 1.13219 D38 1.23195 0.00004 0.00000 0.00221 0.00220 1.23415 D39 2.94341 0.00011 0.00000 -0.00051 -0.00051 2.94289 D40 -0.61863 -0.00006 0.00000 0.00677 0.00677 -0.61186 D41 -1.82327 0.00004 0.00000 0.00569 0.00569 -1.81758 D42 -1.71975 -0.00005 0.00000 0.00414 0.00413 -1.71562 D43 -0.00830 0.00002 0.00000 0.00142 0.00142 -0.00688 D44 2.71285 -0.00015 0.00000 0.00870 0.00870 2.72155 D45 -0.00663 -0.00001 0.00000 0.00100 0.00100 -0.00563 D46 -2.95662 -0.00009 0.00000 0.00284 0.00284 -2.95378 D47 2.94647 0.00009 0.00000 -0.00069 -0.00069 2.94578 D48 -0.00352 0.00001 0.00000 0.00115 0.00115 -0.00237 D49 -1.18548 0.00002 0.00000 -0.00121 -0.00122 -1.18670 D50 0.99041 0.00000 0.00000 -0.00167 -0.00169 0.98872 D51 2.99538 -0.00001 0.00000 -0.00232 -0.00233 2.99304 D52 -1.62615 -0.00013 0.00000 -0.00078 -0.00077 -1.62692 D53 0.54973 -0.00014 0.00000 -0.00124 -0.00123 0.54850 D54 2.55470 -0.00015 0.00000 -0.00189 -0.00188 2.55282 D55 0.58548 0.00013 0.00000 -0.00617 -0.00616 0.57931 D56 2.76136 0.00012 0.00000 -0.00663 -0.00663 2.75474 D57 -1.51685 0.00011 0.00000 -0.00728 -0.00728 -1.52413 D58 -2.95784 -0.00007 0.00000 0.00091 0.00091 -2.95692 D59 -0.78195 -0.00009 0.00000 0.00045 0.00045 -0.78150 D60 1.22302 -0.00010 0.00000 -0.00020 -0.00020 1.22282 D61 -1.13641 -0.00007 0.00000 -0.00442 -0.00441 -1.14082 D62 1.81235 0.00001 0.00000 -0.00654 -0.00654 1.80581 D63 -1.23942 -0.00003 0.00000 -0.00459 -0.00459 -1.24402 D64 1.70933 0.00005 0.00000 -0.00671 -0.00672 1.70261 D65 -2.96011 -0.00013 0.00000 0.00549 0.00551 -2.95459 D66 -0.01135 -0.00005 0.00000 0.00337 0.00338 -0.00797 D67 0.63362 0.00006 0.00000 -0.00869 -0.00869 0.62493 D68 -2.70081 0.00014 0.00000 -0.01081 -0.01082 -2.71163 D69 -0.98581 -0.00004 0.00000 0.00107 0.00109 -0.98472 D70 -2.99148 -0.00003 0.00000 0.00183 0.00185 -2.98964 D71 1.18984 -0.00005 0.00000 0.00073 0.00075 1.19059 D72 -0.54278 0.00008 0.00000 0.00139 0.00137 -0.54141 D73 -2.54845 0.00009 0.00000 0.00215 0.00212 -2.54633 D74 1.63287 0.00007 0.00000 0.00106 0.00103 1.63390 D75 -2.78132 -0.00010 0.00000 0.00850 0.00850 -2.77281 D76 1.49619 -0.00008 0.00000 0.00925 0.00926 1.50546 D77 -0.60567 -0.00010 0.00000 0.00816 0.00817 -0.59750 D78 0.79276 0.00012 0.00000 -0.00556 -0.00556 0.78720 D79 -1.21291 0.00013 0.00000 -0.00481 -0.00480 -1.21771 D80 2.96841 0.00011 0.00000 -0.00590 -0.00590 2.96251 D81 0.01117 -0.00002 0.00000 -0.00109 -0.00109 0.01008 D82 -2.17079 0.00002 0.00000 -0.00070 -0.00069 -2.17148 D83 2.09815 0.00006 0.00000 0.00002 0.00002 2.09816 D84 2.19320 -0.00004 0.00000 -0.00131 -0.00131 2.19189 D85 0.01124 0.00000 0.00000 -0.00091 -0.00091 0.01033 D86 -2.00301 0.00004 0.00000 -0.00020 -0.00020 -2.00321 D87 -2.07493 -0.00009 0.00000 -0.00214 -0.00214 -2.07708 D88 2.02630 -0.00005 0.00000 -0.00174 -0.00174 2.02455 D89 0.01205 0.00000 0.00000 -0.00103 -0.00103 0.01101 Item Value Threshold Converged? Maximum Force 0.003024 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.019509 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy= 7.626407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.408780 -0.028286 0.317057 2 6 0 0.617358 -0.681884 -0.976237 3 6 0 0.625485 0.716275 -0.939967 4 1 0 3.451766 -0.030732 -0.023552 5 1 0 0.272080 -1.380165 -1.713526 6 1 0 0.305605 1.450187 -1.655662 7 1 0 2.250682 -0.052824 1.403171 8 8 0 1.761368 1.154503 -0.222920 9 8 0 1.738313 -1.173571 -0.276327 10 6 0 -0.607814 -0.733491 1.438941 11 6 0 -1.014055 -1.357795 0.268880 12 6 0 -0.965994 1.354925 0.317401 13 6 0 -0.585758 0.674265 1.466757 14 1 0 -0.149427 -1.300995 2.243736 15 1 0 -0.871107 -2.429641 0.141017 16 1 0 -0.798308 2.428635 0.237365 17 1 0 -0.112777 1.196116 2.293232 18 6 0 -2.071951 0.803806 -0.551852 19 1 0 -2.012782 1.211326 -1.577856 20 1 0 -3.036830 1.173898 -0.143234 21 6 0 -2.093702 -0.738305 -0.585195 22 1 0 -2.034733 -1.102931 -1.627377 23 1 0 -3.073382 -1.097902 -0.203004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304126 0.000000 3 C 2.305346 1.398654 0.000000 4 H 1.097197 3.060307 3.063609 0.000000 5 H 3.242889 1.072570 2.262377 3.845437 0.000000 6 H 3.240501 2.259322 1.073857 3.841254 2.831142 7 H 1.097835 2.953820 2.953485 1.865109 3.923073 8 O 1.452483 2.290975 1.412951 2.074120 3.296123 9 O 1.453723 1.410025 2.291359 2.075066 2.063507 10 C 3.294811 2.708652 3.046646 4.371836 3.336232 11 C 3.672291 2.160713 2.907090 4.667994 2.363171 12 C 3.647241 2.886017 2.126418 4.642510 3.624666 13 C 3.283694 3.042179 2.694661 4.361151 3.882109 14 H 3.446201 3.367415 3.847835 4.441030 3.980434 15 H 4.068803 2.553124 3.647617 4.946623 2.418182 16 H 4.040819 3.626606 2.519022 4.917285 4.411198 17 H 3.429675 3.840496 3.350948 4.424772 4.779063 18 C 4.639432 3.101574 2.726620 5.611328 3.407888 19 H 4.967650 3.296032 2.759063 5.815484 3.457575 20 H 5.595694 4.182214 3.775812 6.600556 4.465192 21 C 4.646561 2.739697 3.104133 5.618569 2.698525 22 H 4.967947 2.763123 3.295270 5.815801 2.325009 23 H 5.609692 3.793748 4.185209 6.614274 3.681503 6 7 8 9 10 6 H 0.000000 7 H 3.924134 0.000000 8 O 2.063838 2.083564 0.000000 9 O 3.292313 2.083101 2.328801 0.000000 10 C 3.896069 2.938637 3.455333 2.939409 0.000000 11 C 3.651045 3.694330 3.775776 2.811889 1.387022 12 C 2.349259 3.675276 2.787583 3.749544 2.397421 13 C 3.338575 2.928838 2.931661 3.442985 1.408203 14 H 4.793888 2.832843 3.970516 3.151272 1.086220 15 H 4.434611 4.121633 4.461891 2.925912 2.151942 16 H 2.399904 4.100375 2.896069 4.435562 3.388084 17 H 3.979115 2.817445 3.137701 3.955323 2.167546 18 C 2.699811 4.820901 3.863356 4.301633 2.910367 19 H 2.331958 5.353664 4.010398 4.631676 3.854518 20 H 3.679082 5.643935 4.798900 5.322623 3.470091 21 C 3.419366 4.826712 4.309934 3.869004 2.510978 22 H 3.463581 5.352731 4.634533 4.008267 3.402189 23 H 4.474430 5.658414 5.333717 4.812849 2.984595 11 12 13 14 15 11 C 0.000000 12 C 2.713580 0.000000 13 C 2.397419 1.388848 0.000000 14 H 2.156586 3.381044 2.166964 0.000000 15 H 1.088870 3.789862 3.387218 2.493209 0.000000 16 H 3.792703 1.089669 2.152765 4.284473 4.859777 17 H 3.381237 2.158033 1.085863 2.497871 4.284065 18 C 2.542689 1.510785 2.510046 3.992693 3.518135 19 H 3.317872 2.169881 3.405070 4.938462 4.185043 20 H 3.266639 2.129159 2.974805 4.489969 4.213864 21 C 1.509586 2.543229 2.912002 3.478459 2.209693 22 H 2.168532 3.311407 3.851184 4.310350 2.498280 23 H 2.128626 3.275403 3.480942 3.818023 2.596517 16 17 18 19 20 16 H 0.000000 17 H 2.493119 0.000000 18 C 2.210226 3.476603 0.000000 19 H 2.500363 4.312258 1.105557 0.000000 20 H 2.594264 3.806172 1.111273 1.763013 0.000000 21 C 3.519114 3.993919 1.542625 2.189288 2.177462 22 H 4.180666 4.934643 2.189472 2.314891 2.896693 23 H 4.219758 4.500988 2.177396 2.889225 2.272880 21 22 23 21 C 0.000000 22 H 1.105700 0.000000 23 H 1.111375 1.762854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.407023 -0.011380 0.326549 2 6 0 0.623554 -0.689492 -0.965117 3 6 0 0.624158 0.709018 -0.945080 4 1 0 3.451175 -0.012221 -0.010475 5 1 0 0.284520 -1.398117 -1.695400 6 1 0 0.302868 1.432855 -1.670340 7 1 0 2.245312 -0.024149 1.412333 8 8 0 1.755227 1.161591 -0.229335 9 8 0 1.744675 -1.167036 -0.255744 10 6 0 -0.609648 -0.719585 1.446336 11 6 0 -1.008543 -1.359589 0.282245 12 6 0 -0.975004 1.353729 0.299380 13 6 0 -0.595137 0.688497 1.457854 14 1 0 -0.151042 -1.275255 2.259223 15 1 0 -0.859485 -2.432070 0.167339 16 1 0 -0.812727 2.427317 0.207432 17 1 0 -0.127777 1.222423 2.279801 18 6 0 -2.075026 0.786667 -0.567145 19 1 0 -2.014477 1.182557 -1.597612 20 1 0 -3.043253 1.156329 -0.166129 21 6 0 -2.088501 -0.755821 -0.582628 22 1 0 -2.024011 -1.132203 -1.620293 23 1 0 -3.067577 -1.116174 -0.199601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9540402 1.0803730 0.9931801 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 382.0930706404 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000815 0.000357 -0.000289 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.614658394556E-02 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 0.9998 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 -0.000028358 -0.000041246 0.000021068 2 6 0.000281046 0.000249659 -0.000191222 3 6 0.000521133 -0.000252007 -0.000530612 4 1 0.000009513 -0.000003275 0.000023971 5 1 0.000006143 0.000004917 -0.000019399 6 1 0.000126962 -0.000082307 -0.000080429 7 1 -0.000028822 0.000004318 -0.000008604 8 8 -0.000140218 -0.000047009 -0.000073076 9 8 0.000027409 0.000025690 0.000005256 10 6 0.000092957 -0.000457960 -0.000125051 11 6 -0.000397055 -0.000056952 0.000363186 12 6 -0.000676702 0.000202509 0.000711033 13 6 0.000055008 0.000490895 -0.000235866 14 1 -0.000016656 -0.000013380 0.000008039 15 1 -0.000014630 0.000004486 0.000019129 16 1 -0.000059438 -0.000041486 0.000116797 17 1 -0.000018959 0.000014952 0.000012555 18 6 0.000146216 -0.000025463 0.000019142 19 1 0.000014093 -0.000021467 -0.000012766 20 1 0.000012646 0.000029901 -0.000013340 21 6 0.000063886 0.000018828 0.000017234 22 1 0.000011620 0.000028662 -0.000012909 23 1 0.000012206 -0.000032268 -0.000014137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000711033 RMS 0.000199307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413193 RMS 0.000067027 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06580 0.00096 0.00400 0.00497 0.00553 Eigenvalues --- 0.00883 0.00910 0.01024 0.01337 0.01436 Eigenvalues --- 0.01675 0.01758 0.01996 0.02136 0.02297 Eigenvalues --- 0.02455 0.02603 0.02785 0.02957 0.03071 Eigenvalues --- 0.03988 0.04978 0.05238 0.05285 0.05692 Eigenvalues --- 0.05764 0.06123 0.06379 0.06750 0.07097 Eigenvalues --- 0.07489 0.08540 0.08931 0.09078 0.10195 Eigenvalues --- 0.10404 0.10424 0.11458 0.13939 0.19894 Eigenvalues --- 0.21969 0.22942 0.23934 0.24161 0.24811 Eigenvalues --- 0.25112 0.25137 0.25175 0.25688 0.26413 Eigenvalues --- 0.26991 0.27613 0.28141 0.30776 0.32125 Eigenvalues --- 0.32729 0.34466 0.36081 0.37039 0.42150 Eigenvalues --- 0.54285 0.55117 0.61493 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 -0.49046 -0.46593 0.22617 -0.21624 0.20717 D13 A17 D17 D28 D25 1 -0.19562 -0.17769 -0.17203 0.17005 0.15267 RFO step: Lambda0=5.961982917D-06 Lambda=-1.06180620D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227390 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000455 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07340 0.00000 0.00000 -0.00003 -0.00003 2.07337 R2 2.07461 0.00000 0.00000 0.00001 0.00001 2.07461 R3 2.74479 0.00000 0.00000 0.00030 0.00030 2.74509 R4 2.74714 -0.00006 0.00000 -0.00043 -0.00043 2.74671 R5 2.64307 -0.00014 0.00000 0.00144 0.00143 2.64451 R6 2.02686 -0.00005 0.00000 0.00042 0.00042 2.02728 R7 2.66456 0.00000 0.00000 0.00071 0.00071 2.66527 R8 4.08316 0.00028 0.00000 -0.01372 -0.01372 4.06943 R9 2.02930 -0.00011 0.00000 -0.00038 -0.00038 2.02891 R10 2.67009 -0.00014 0.00000 -0.00102 -0.00101 2.66908 R11 4.01835 0.00040 0.00000 0.00808 0.00809 4.02643 R12 4.46575 0.00014 0.00000 -0.00066 -0.00066 4.46508 R13 4.43946 0.00020 0.00000 0.01009 0.01010 4.44955 R14 4.53516 0.00019 0.00000 0.01607 0.01606 4.55123 R15 2.62109 -0.00011 0.00000 0.00146 0.00146 2.62255 R16 2.66112 0.00041 0.00000 -0.00029 -0.00029 2.66083 R17 2.05266 0.00001 0.00000 -0.00018 -0.00018 2.05248 R18 2.05767 -0.00001 0.00000 0.00014 0.00014 2.05780 R19 2.85270 -0.00006 0.00000 0.00010 0.00010 2.85280 R20 2.62454 -0.00022 0.00000 0.00055 0.00055 2.62509 R21 2.05918 -0.00011 0.00000 -0.00040 -0.00040 2.05877 R22 2.85497 -0.00010 0.00000 -0.00059 -0.00059 2.85438 R23 2.05198 0.00001 0.00000 0.00002 0.00002 2.05201 R24 2.08920 0.00000 0.00000 0.00019 0.00019 2.08939 R25 2.10000 -0.00001 0.00000 -0.00005 -0.00005 2.09996 R26 2.91514 0.00001 0.00000 -0.00017 -0.00017 2.91497 R27 2.08947 0.00000 0.00000 0.00009 0.00009 2.08956 R28 2.10019 -0.00001 0.00000 -0.00009 -0.00009 2.10011 A1 2.03082 0.00000 0.00000 -0.00003 -0.00003 2.03079 A2 1.88611 0.00002 0.00000 0.00004 0.00004 1.88615 A3 1.88593 0.00002 0.00000 0.00005 0.00005 1.88598 A4 1.89843 -0.00001 0.00000 -0.00035 -0.00035 1.89808 A5 1.89631 0.00000 0.00000 0.00036 0.00036 1.89667 A6 1.85900 -0.00003 0.00000 -0.00008 -0.00008 1.85891 A7 2.30568 0.00002 0.00000 -0.00254 -0.00256 2.30312 A8 1.90826 0.00003 0.00000 -0.00088 -0.00088 1.90738 A9 1.87775 0.00001 0.00000 0.00163 0.00163 1.87937 A10 1.94993 -0.00001 0.00000 -0.00083 -0.00085 1.94908 A11 1.77738 -0.00003 0.00000 -0.00018 -0.00018 1.77720 A12 2.29719 0.00007 0.00000 -0.00056 -0.00056 2.29663 A13 1.90485 0.00001 0.00000 0.00027 0.00027 1.90511 A14 1.88727 0.00000 0.00000 -0.00161 -0.00162 1.88566 A15 1.94521 -0.00003 0.00000 0.00114 0.00115 1.94635 A16 1.78078 -0.00004 0.00000 -0.00172 -0.00172 1.77906 A17 1.46052 0.00008 0.00000 -0.00147 -0.00147 1.45905 A18 1.86965 0.00002 0.00000 0.00016 0.00016 1.86980 A19 1.86978 -0.00003 0.00000 0.00016 0.00016 1.86994 A20 2.06146 -0.00004 0.00000 -0.00063 -0.00062 2.06084 A21 2.11000 0.00001 0.00000 -0.00009 -0.00009 2.10992 A22 2.09560 0.00004 0.00000 0.00082 0.00082 2.09642 A23 1.69529 0.00002 0.00000 0.00244 0.00245 1.69774 A24 1.71241 0.00000 0.00000 -0.00016 -0.00016 1.71224 A25 1.65650 -0.00005 0.00000 0.00198 0.00197 1.65847 A26 2.15618 -0.00002 0.00000 0.00271 0.00271 2.15888 A27 1.39055 0.00001 0.00000 -0.00038 -0.00038 1.39016 A28 1.48922 -0.00002 0.00000 0.00175 0.00176 1.49098 A29 2.09864 -0.00001 0.00000 -0.00096 -0.00096 2.09768 A30 2.09674 0.00001 0.00000 -0.00056 -0.00057 2.09618 A31 2.01685 0.00001 0.00000 -0.00019 -0.00019 2.01666 A32 1.70848 0.00001 0.00000 -0.00174 -0.00173 1.70674 A33 1.70857 0.00000 0.00000 0.00263 0.00263 1.71120 A34 1.66906 -0.00008 0.00000 -0.00271 -0.00271 1.66635 A35 2.17332 -0.00005 0.00000 -0.00287 -0.00286 2.17046 A36 1.49853 -0.00003 0.00000 -0.00233 -0.00233 1.49620 A37 2.09620 -0.00003 0.00000 -0.00050 -0.00049 2.09571 A38 2.09184 0.00004 0.00000 0.00105 0.00104 2.09288 A39 2.01511 0.00003 0.00000 0.00024 0.00024 2.01535 A40 2.05929 -0.00002 0.00000 0.00018 0.00019 2.05948 A41 2.09704 0.00002 0.00000 0.00036 0.00036 2.09740 A42 2.11017 0.00000 0.00000 -0.00021 -0.00021 2.10996 A43 1.93941 0.00000 0.00000 -0.00036 -0.00036 1.93904 A44 1.87817 -0.00003 0.00000 0.00051 0.00051 1.87868 A45 1.96863 0.00005 0.00000 0.00009 0.00009 1.96872 A46 1.83895 0.00001 0.00000 -0.00029 -0.00029 1.83866 A47 1.92749 -0.00003 0.00000 -0.00042 -0.00042 1.92708 A48 1.90565 0.00001 0.00000 0.00050 0.00050 1.90614 A49 1.96917 0.00002 0.00000 -0.00008 -0.00007 1.96910 A50 1.93885 -0.00001 0.00000 -0.00006 -0.00006 1.93879 A51 1.87874 -0.00001 0.00000 0.00017 0.00017 1.87891 A52 1.92760 -0.00001 0.00000 -0.00055 -0.00055 1.92705 A53 1.90546 0.00000 0.00000 0.00063 0.00063 1.90609 A54 1.83843 0.00000 0.00000 -0.00008 -0.00008 1.83835 D1 2.17299 0.00002 0.00000 0.00146 0.00146 2.17445 D2 -1.89078 0.00003 0.00000 0.00122 0.00122 -1.88955 D3 0.15021 0.00000 0.00000 0.00143 0.00143 0.15164 D4 -2.16824 -0.00002 0.00000 -0.00307 -0.00307 -2.17130 D5 1.89705 -0.00003 0.00000 -0.00330 -0.00331 1.89375 D6 -0.14534 0.00000 0.00000 -0.00303 -0.00303 -0.14838 D7 -0.02753 0.00000 0.00000 0.00881 0.00880 -0.01872 D8 -2.57062 -0.00008 0.00000 0.00664 0.00664 -2.56398 D9 1.78866 -0.00004 0.00000 0.00931 0.00930 1.79796 D10 2.55133 0.00007 0.00000 -0.00056 -0.00055 2.55078 D11 0.00824 -0.00001 0.00000 -0.00272 -0.00272 0.00552 D12 -1.91567 0.00003 0.00000 -0.00006 -0.00006 -1.91573 D13 -1.81493 0.00006 0.00000 -0.00038 -0.00038 -1.81531 D14 1.92516 -0.00002 0.00000 -0.00255 -0.00255 1.92262 D15 0.00125 0.00002 0.00000 0.00012 0.00011 0.00137 D16 0.08685 0.00001 0.00000 0.00357 0.00357 0.09042 D17 2.78830 0.00007 0.00000 -0.00435 -0.00435 2.78395 D18 -1.89623 0.00000 0.00000 0.00216 0.00216 -1.89407 D19 -1.00003 -0.00003 0.00000 -0.00041 -0.00040 -1.00043 D20 -3.13010 -0.00002 0.00000 0.00003 0.00003 -3.13008 D21 1.11594 -0.00003 0.00000 -0.00015 -0.00015 1.11579 D22 1.00565 -0.00001 0.00000 -0.00085 -0.00085 1.00480 D23 -1.12443 0.00000 0.00000 -0.00042 -0.00042 -1.12485 D24 3.12162 0.00000 0.00000 -0.00060 -0.00060 3.12102 D25 2.30610 -0.00008 0.00000 -0.00192 -0.00192 2.30418 D26 -1.44429 0.00002 0.00000 0.00004 0.00004 -1.44425 D27 -0.09999 0.00001 0.00000 0.00076 0.00076 -0.09923 D28 -2.77198 -0.00009 0.00000 -0.00037 -0.00037 -2.77235 D29 1.89413 -0.00001 0.00000 -0.00177 -0.00177 1.89235 D30 0.99878 0.00002 0.00000 -0.00028 -0.00028 0.99850 D31 3.12866 -0.00001 0.00000 -0.00057 -0.00057 3.12809 D32 -1.11727 0.00000 0.00000 -0.00041 -0.00041 -1.11769 D33 -1.00827 0.00002 0.00000 0.00084 0.00084 -1.00744 D34 1.12161 -0.00001 0.00000 0.00055 0.00055 1.12215 D35 -3.12433 0.00000 0.00000 0.00071 0.00070 -3.12362 D36 2.30815 0.00005 0.00000 0.00023 0.00023 2.30838 D37 1.13219 0.00001 0.00000 0.00150 0.00150 1.13369 D38 1.23415 0.00002 0.00000 0.00199 0.00200 1.23615 D39 2.94289 0.00002 0.00000 0.00259 0.00259 2.94548 D40 -0.61186 0.00005 0.00000 -0.00219 -0.00219 -0.61405 D41 -1.81758 -0.00001 0.00000 0.00079 0.00079 -1.81680 D42 -1.71562 0.00000 0.00000 0.00128 0.00128 -1.71434 D43 -0.00688 -0.00001 0.00000 0.00187 0.00187 -0.00501 D44 2.72155 0.00003 0.00000 -0.00291 -0.00291 2.71865 D45 -0.00563 0.00000 0.00000 0.00169 0.00169 -0.00394 D46 -2.95378 -0.00001 0.00000 -0.00020 -0.00020 -2.95398 D47 2.94578 0.00002 0.00000 0.00230 0.00230 2.94808 D48 -0.00237 0.00001 0.00000 0.00040 0.00040 -0.00196 D49 -1.18670 -0.00002 0.00000 -0.00045 -0.00045 -1.18715 D50 0.98872 -0.00002 0.00000 -0.00128 -0.00128 0.98744 D51 2.99304 -0.00003 0.00000 -0.00131 -0.00131 2.99174 D52 -1.62692 0.00000 0.00000 -0.00073 -0.00073 -1.62765 D53 0.54850 0.00000 0.00000 -0.00156 -0.00156 0.54695 D54 2.55282 -0.00001 0.00000 -0.00159 -0.00158 2.55124 D55 0.57931 -0.00003 0.00000 0.00350 0.00350 0.58282 D56 2.75474 -0.00003 0.00000 0.00268 0.00268 2.75741 D57 -1.52413 -0.00004 0.00000 0.00265 0.00265 -1.52148 D58 -2.95692 0.00000 0.00000 -0.00123 -0.00123 -2.95816 D59 -0.78150 -0.00001 0.00000 -0.00206 -0.00206 -0.78356 D60 1.22282 -0.00001 0.00000 -0.00209 -0.00209 1.22073 D61 -1.14082 0.00002 0.00000 0.00181 0.00181 -1.13901 D62 1.80581 0.00003 0.00000 0.00378 0.00379 1.80959 D63 -1.24402 -0.00001 0.00000 0.00259 0.00259 -1.24142 D64 1.70261 0.00001 0.00000 0.00457 0.00457 1.70718 D65 -2.95459 0.00003 0.00000 -0.00008 -0.00009 -2.95468 D66 -0.00797 0.00004 0.00000 0.00189 0.00189 -0.00607 D67 0.62493 -0.00006 0.00000 -0.00219 -0.00219 0.62274 D68 -2.71163 -0.00004 0.00000 -0.00021 -0.00021 -2.71184 D69 -0.98472 0.00002 0.00000 0.00066 0.00066 -0.98406 D70 -2.98964 0.00003 0.00000 0.00091 0.00091 -2.98873 D71 1.19059 0.00001 0.00000 -0.00010 -0.00010 1.19049 D72 -0.54141 -0.00002 0.00000 -0.00053 -0.00053 -0.54194 D73 -2.54633 -0.00001 0.00000 -0.00028 -0.00028 -2.54661 D74 1.63390 -0.00003 0.00000 -0.00130 -0.00130 1.63261 D75 -2.77281 0.00004 0.00000 0.00412 0.00412 -2.76870 D76 1.50546 0.00005 0.00000 0.00437 0.00437 1.50982 D77 -0.59750 0.00004 0.00000 0.00335 0.00335 -0.59415 D78 0.78720 -0.00002 0.00000 0.00229 0.00229 0.78949 D79 -1.21771 -0.00001 0.00000 0.00254 0.00254 -1.21517 D80 2.96251 -0.00003 0.00000 0.00153 0.00153 2.96404 D81 0.01008 -0.00002 0.00000 -0.00385 -0.00385 0.00623 D82 -2.17148 -0.00001 0.00000 -0.00330 -0.00329 -2.17478 D83 2.09816 -0.00001 0.00000 -0.00326 -0.00326 2.09491 D84 2.19189 -0.00001 0.00000 -0.00458 -0.00458 2.18730 D85 0.01033 0.00000 0.00000 -0.00403 -0.00403 0.00630 D86 -2.00321 0.00000 0.00000 -0.00399 -0.00399 -2.00720 D87 -2.07708 -0.00001 0.00000 -0.00488 -0.00488 -2.08196 D88 2.02455 -0.00001 0.00000 -0.00433 -0.00433 2.02023 D89 0.01101 0.00000 0.00000 -0.00429 -0.00429 0.00673 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.010303 0.001800 NO RMS Displacement 0.002273 0.001200 NO Predicted change in Energy=-2.334538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405983 -0.029845 0.317955 2 6 0 0.614863 -0.683689 -0.976086 3 6 0 0.625258 0.715272 -0.942073 4 1 0 3.449790 -0.032920 -0.020077 5 1 0 0.273484 -1.380644 -1.716758 6 1 0 0.305971 1.447957 -1.658986 7 1 0 2.245229 -0.053217 1.403709 8 8 0 1.760258 1.152986 -0.224372 9 8 0 1.736545 -1.174988 -0.276311 10 6 0 -0.604591 -0.732506 1.438570 11 6 0 -1.010019 -1.356051 0.266909 12 6 0 -0.967803 1.356501 0.319216 13 6 0 -0.584708 0.675106 1.467538 14 1 0 -0.146235 -1.300670 2.242790 15 1 0 -0.867365 -2.428061 0.139481 16 1 0 -0.801749 2.430350 0.240560 17 1 0 -0.112923 1.197353 2.294462 18 6 0 -2.071925 0.804451 -0.551240 19 1 0 -2.010958 1.211542 -1.577419 20 1 0 -3.037842 1.174362 -0.144984 21 6 0 -2.092433 -0.737589 -0.584497 22 1 0 -2.035197 -1.101637 -1.627027 23 1 0 -3.070818 -1.098652 -0.200511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304379 0.000000 3 C 2.305179 1.399413 0.000000 4 H 1.097182 3.061742 3.063960 0.000000 5 H 3.242262 1.072792 2.262023 3.844998 0.000000 6 H 3.240716 2.259575 1.073655 3.842215 2.829377 7 H 1.097839 2.952797 2.952554 1.865085 3.922647 8 O 1.452641 2.291370 1.412414 2.074277 3.294996 9 O 1.453496 1.410401 2.291568 2.074893 2.063427 10 C 3.288323 2.705552 3.045661 4.365212 3.338741 11 C 3.664764 2.153450 2.902783 4.660787 2.362820 12 C 3.647518 2.888773 2.130697 4.643354 3.630144 13 C 3.280659 3.042464 2.696638 4.357920 3.886173 14 H 3.440030 3.364684 3.847413 4.433864 3.982535 15 H 4.061785 2.546433 3.643930 4.939634 2.417486 16 H 4.043277 3.631012 2.525165 4.920489 4.417113 17 H 3.428918 3.842457 3.354470 4.423074 4.783855 18 C 4.637154 3.100626 2.726811 5.610050 3.410867 19 H 4.964156 3.293697 2.756734 5.813241 3.457965 20 H 5.594609 4.181547 3.776826 6.600189 4.468042 21 C 4.642312 2.736000 3.102339 5.615279 2.700573 22 H 4.965457 2.760656 3.293682 5.814596 2.327209 23 H 5.604151 3.789189 4.183446 6.609589 3.682781 6 7 8 9 10 6 H 0.000000 7 H 3.923563 0.000000 8 O 2.063996 2.083451 0.000000 9 O 3.292138 2.083170 2.328674 0.000000 10 C 3.895946 2.929868 3.451517 2.935562 0.000000 11 C 3.647377 3.685964 3.769756 2.805617 1.387793 12 C 2.354601 3.672466 2.789126 3.751878 2.397670 13 C 3.341520 2.922853 2.930835 3.442684 1.408050 14 H 4.794090 2.824765 3.967624 3.147464 1.086127 15 H 4.431107 4.114170 4.456533 2.919490 2.152113 16 H 2.408405 4.099402 2.900294 4.439431 3.387883 17 H 3.983469 2.813938 3.139315 3.956944 2.167636 18 C 2.701035 4.816143 3.861858 4.300954 2.911125 19 H 2.330387 5.348072 4.007024 4.629491 3.854008 20 H 3.680779 5.640588 4.798804 5.322730 3.473398 21 C 3.418110 4.820439 4.306645 3.866182 2.511274 22 H 3.461577 5.348513 4.632089 4.006975 3.403054 23 H 4.473821 5.650382 5.330079 4.808567 2.983777 11 12 13 14 15 11 C 0.000000 12 C 2.713384 0.000000 13 C 2.397498 1.389138 0.000000 14 H 2.157150 3.381667 2.167249 0.000000 15 H 1.088942 3.790158 3.387222 2.492980 0.000000 16 H 3.792215 1.089455 2.152548 4.284756 4.859905 17 H 3.381660 2.158181 1.085876 2.498780 4.284478 18 C 2.542593 1.510475 2.510778 3.993297 3.518124 19 H 3.316015 2.169426 3.404955 4.937854 4.183570 20 H 3.268747 2.129252 2.977810 4.493178 4.215370 21 C 1.509638 2.542970 2.912007 3.478261 2.209668 22 H 2.168573 3.312044 3.851891 4.310833 2.498756 23 H 2.128762 3.274227 3.479849 3.816245 2.595791 16 17 18 19 20 16 H 0.000000 17 H 2.492644 0.000000 18 C 2.209941 3.477079 0.000000 19 H 2.500545 4.312099 1.105660 0.000000 20 H 2.593503 3.808750 1.111248 1.762879 0.000000 21 C 3.518866 3.993853 1.542535 2.188983 2.177734 22 H 4.181412 4.935440 2.189027 2.313838 2.895154 23 H 4.218657 4.499520 2.177751 2.890705 2.273931 21 22 23 21 C 0.000000 22 H 1.105747 0.000000 23 H 1.111328 1.762801 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404407 -0.007545 0.327193 2 6 0 0.622253 -0.693010 -0.962856 3 6 0 0.622638 0.706338 -0.949335 4 1 0 3.449324 -0.008136 -0.007407 5 1 0 0.288268 -1.403152 -1.694317 6 1 0 0.300552 1.426152 -1.677939 7 1 0 2.240228 -0.016157 1.412652 8 8 0 1.752131 1.162588 -0.234494 9 8 0 1.745059 -1.166007 -0.252356 10 6 0 -0.604816 -0.715143 1.448331 11 6 0 -1.001940 -1.358652 0.284648 12 6 0 -0.979088 1.354607 0.297296 13 6 0 -0.594987 0.692848 1.456712 14 1 0 -0.145117 -1.268189 2.262266 15 1 0 -0.851284 -2.431370 0.173417 16 1 0 -0.820375 2.428344 0.203430 17 1 0 -0.129649 1.230497 2.277396 18 6 0 -2.076387 0.782019 -0.568506 19 1 0 -2.014904 1.174461 -1.600345 20 1 0 -3.046237 1.150951 -0.170821 21 6 0 -2.085875 -0.760450 -0.579205 22 1 0 -2.022613 -1.139310 -1.616095 23 1 0 -3.062949 -1.122810 -0.193106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534370 1.0815645 0.9943499 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 382.1481124868 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001590 -0.000209 -0.000784 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615040420502E-02 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9998 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 -0.000003879 -0.000032372 0.000002351 2 6 -0.000083061 0.000143482 0.000118041 3 6 0.000054575 -0.000155354 -0.000087643 4 1 0.000002898 -0.000001189 0.000011478 5 1 0.000007115 0.000014033 -0.000033893 6 1 0.000087290 -0.000019740 -0.000019929 7 1 -0.000010232 0.000001710 -0.000000802 8 8 -0.000030884 -0.000008535 -0.000092974 9 8 0.000112151 -0.000010384 0.000000888 10 6 0.000012224 0.000037696 -0.000065180 11 6 0.000118311 0.000066691 0.000007559 12 6 -0.000107461 -0.000049644 0.000329285 13 6 -0.000062322 0.000040389 -0.000228857 14 1 -0.000021830 -0.000001560 0.000002957 15 1 -0.000032517 -0.000031074 0.000028870 16 1 0.000004404 -0.000002410 0.000035523 17 1 -0.000016836 0.000004036 0.000002076 18 6 0.000014618 0.000008562 -0.000001318 19 1 -0.000003971 0.000001259 0.000000266 20 1 0.000002099 -0.000002068 0.000007905 21 6 -0.000041857 -0.000006233 -0.000019233 22 1 0.000000058 -0.000003786 0.000000860 23 1 -0.000000896 0.000006490 0.000001769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329285 RMS 0.000068300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234895 RMS 0.000027690 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06379 0.00099 0.00222 0.00421 0.00557 Eigenvalues --- 0.00824 0.00895 0.01007 0.01334 0.01431 Eigenvalues --- 0.01701 0.01764 0.01974 0.02137 0.02345 Eigenvalues --- 0.02444 0.02603 0.02786 0.02957 0.03071 Eigenvalues --- 0.04011 0.04842 0.05235 0.05299 0.05691 Eigenvalues --- 0.05773 0.06121 0.06379 0.06749 0.07103 Eigenvalues --- 0.07495 0.08540 0.08929 0.09078 0.10200 Eigenvalues --- 0.10404 0.10423 0.11458 0.13938 0.19901 Eigenvalues --- 0.21980 0.22937 0.23934 0.24161 0.24814 Eigenvalues --- 0.25112 0.25138 0.25175 0.25688 0.26413 Eigenvalues --- 0.26992 0.27612 0.28140 0.30776 0.32101 Eigenvalues --- 0.32731 0.34465 0.36196 0.37038 0.42164 Eigenvalues --- 0.54288 0.55090 0.61614 Eigenvectors required to have negative eigenvalues: R11 R8 D10 D8 D13 1 -0.47773 -0.47748 -0.22187 0.22112 -0.20290 D9 A17 D28 D17 D25 1 0.20266 -0.18184 0.17140 -0.16506 0.16102 RFO step: Lambda0=7.794664546D-08 Lambda=-6.81182084D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00318020 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07337 0.00000 0.00000 -0.00008 -0.00008 2.07330 R2 2.07461 0.00000 0.00000 0.00005 0.00005 2.07467 R3 2.74509 0.00000 0.00000 0.00066 0.00066 2.74575 R4 2.74671 -0.00005 0.00000 -0.00080 -0.00080 2.74591 R5 2.64451 -0.00011 0.00000 0.00006 0.00006 2.64457 R6 2.02728 0.00001 0.00000 0.00071 0.00071 2.02799 R7 2.66527 0.00009 0.00000 0.00185 0.00186 2.66713 R8 4.06943 -0.00001 0.00000 -0.02056 -0.02057 4.04886 R9 2.02891 -0.00003 0.00000 -0.00073 -0.00074 2.02818 R10 2.66908 -0.00005 0.00000 -0.00164 -0.00164 2.66744 R11 4.02643 0.00009 0.00000 0.02016 0.02015 4.04659 R12 4.46508 0.00000 0.00000 -0.00626 -0.00625 4.45883 R13 4.44955 0.00005 0.00000 0.00974 0.00974 4.45929 R14 4.55123 0.00005 0.00000 0.01361 0.01361 4.56484 R15 2.62255 -0.00008 0.00000 0.00098 0.00098 2.62353 R16 2.66083 -0.00004 0.00000 -0.00047 -0.00046 2.66036 R17 2.05248 -0.00001 0.00000 -0.00018 -0.00018 2.05231 R18 2.05780 0.00002 0.00000 0.00046 0.00046 2.05826 R19 2.85280 0.00002 0.00000 0.00077 0.00077 2.85357 R20 2.62509 -0.00023 0.00000 -0.00125 -0.00125 2.62384 R21 2.05877 -0.00002 0.00000 -0.00039 -0.00038 2.05839 R22 2.85438 -0.00001 0.00000 -0.00066 -0.00065 2.85373 R23 2.05201 0.00000 0.00000 0.00026 0.00026 2.05227 R24 2.08939 0.00000 0.00000 0.00010 0.00010 2.08950 R25 2.09996 0.00000 0.00000 0.00002 0.00002 2.09998 R26 2.91497 -0.00002 0.00000 0.00005 0.00005 2.91502 R27 2.08956 0.00000 0.00000 -0.00012 -0.00012 2.08944 R28 2.10011 0.00000 0.00000 -0.00004 -0.00004 2.10007 A1 2.03079 0.00000 0.00000 -0.00002 -0.00002 2.03078 A2 1.88615 0.00001 0.00000 0.00004 0.00004 1.88619 A3 1.88598 0.00001 0.00000 0.00015 0.00015 1.88613 A4 1.89808 0.00000 0.00000 -0.00064 -0.00064 1.89745 A5 1.89667 0.00001 0.00000 0.00068 0.00068 1.89736 A6 1.85891 -0.00003 0.00000 -0.00024 -0.00025 1.85867 A7 2.30312 -0.00003 0.00000 -0.00328 -0.00331 2.29981 A8 1.90738 0.00001 0.00000 -0.00120 -0.00121 1.90616 A9 1.87937 0.00000 0.00000 0.00294 0.00293 1.88230 A10 1.94908 0.00001 0.00000 -0.00197 -0.00201 1.94707 A11 1.77720 0.00002 0.00000 0.00250 0.00250 1.77970 A12 2.29663 0.00004 0.00000 0.00216 0.00214 2.29877 A13 1.90511 0.00000 0.00000 0.00096 0.00096 1.90608 A14 1.88566 -0.00001 0.00000 -0.00291 -0.00291 1.88275 A15 1.94635 -0.00004 0.00000 0.00087 0.00086 1.94721 A16 1.77906 0.00001 0.00000 0.00060 0.00060 1.77965 A17 1.45905 0.00002 0.00000 0.00466 0.00466 1.46371 A18 1.86980 0.00003 0.00000 -0.00005 -0.00005 1.86975 A19 1.86994 -0.00001 0.00000 -0.00012 -0.00012 1.86982 A20 2.06084 0.00000 0.00000 -0.00063 -0.00062 2.06021 A21 2.10992 0.00000 0.00000 -0.00002 -0.00003 2.10989 A22 2.09642 0.00000 0.00000 0.00061 0.00061 2.09703 A23 1.69774 -0.00001 0.00000 0.00401 0.00402 1.70175 A24 1.71224 0.00000 0.00000 -0.00013 -0.00013 1.71211 A25 1.65847 0.00003 0.00000 0.00438 0.00438 1.66286 A26 2.15888 0.00000 0.00000 0.00509 0.00509 2.16397 A27 1.39016 0.00001 0.00000 -0.00049 -0.00049 1.38967 A28 1.49098 0.00001 0.00000 0.00330 0.00331 1.49428 A29 2.09768 0.00002 0.00000 -0.00102 -0.00102 2.09666 A30 2.09618 -0.00002 0.00000 -0.00176 -0.00179 2.09439 A31 2.01666 -0.00001 0.00000 -0.00057 -0.00057 2.01609 A32 1.70674 -0.00001 0.00000 -0.00442 -0.00441 1.70233 A33 1.71120 0.00000 0.00000 0.00176 0.00176 1.71296 A34 1.66635 0.00000 0.00000 -0.00408 -0.00408 1.66227 A35 2.17046 -0.00002 0.00000 -0.00577 -0.00577 2.16469 A36 1.49620 0.00001 0.00000 -0.00307 -0.00307 1.49313 A37 2.09571 -0.00001 0.00000 0.00054 0.00054 2.09625 A38 2.09288 0.00002 0.00000 0.00172 0.00169 2.09458 A39 2.01535 0.00000 0.00000 0.00061 0.00061 2.01596 A40 2.05948 0.00003 0.00000 0.00084 0.00084 2.06032 A41 2.09740 -0.00001 0.00000 -0.00030 -0.00030 2.09709 A42 2.10996 -0.00002 0.00000 -0.00020 -0.00021 2.10975 A43 1.93904 0.00001 0.00000 -0.00026 -0.00026 1.93878 A44 1.87868 -0.00001 0.00000 0.00031 0.00031 1.87898 A45 1.96872 0.00000 0.00000 0.00010 0.00010 1.96882 A46 1.83866 0.00000 0.00000 -0.00015 -0.00015 1.83851 A47 1.92708 0.00000 0.00000 0.00000 0.00000 1.92708 A48 1.90614 0.00001 0.00000 0.00000 0.00000 1.90614 A49 1.96910 -0.00003 0.00000 -0.00016 -0.00016 1.96894 A50 1.93879 0.00000 0.00000 0.00026 0.00026 1.93905 A51 1.87891 0.00002 0.00000 -0.00036 -0.00036 1.87855 A52 1.92705 0.00002 0.00000 0.00008 0.00008 1.92713 A53 1.90609 0.00000 0.00000 -0.00006 -0.00006 1.90603 A54 1.83835 0.00000 0.00000 0.00025 0.00025 1.83860 D1 2.17445 0.00001 0.00000 0.00227 0.00227 2.17672 D2 -1.88955 0.00001 0.00000 0.00186 0.00186 -1.88769 D3 0.15164 0.00001 0.00000 0.00220 0.00221 0.15384 D4 -2.17130 -0.00001 0.00000 -0.00518 -0.00518 -2.17648 D5 1.89375 -0.00002 0.00000 -0.00571 -0.00572 1.88803 D6 -0.14838 -0.00001 0.00000 -0.00519 -0.00519 -0.15357 D7 -0.01872 0.00000 0.00000 0.01732 0.01731 -0.00141 D8 -2.56398 0.00001 0.00000 0.00911 0.00910 -2.55488 D9 1.79796 0.00000 0.00000 0.00939 0.00937 1.80733 D10 2.55078 -0.00002 0.00000 0.00316 0.00317 2.55395 D11 0.00552 -0.00001 0.00000 -0.00505 -0.00504 0.00048 D12 -1.91573 -0.00002 0.00000 -0.00477 -0.00477 -1.92050 D13 -1.81531 0.00001 0.00000 0.00692 0.00693 -1.80838 D14 1.92262 0.00002 0.00000 -0.00128 -0.00128 1.92133 D15 0.00137 0.00001 0.00000 -0.00101 -0.00101 0.00036 D16 0.09042 0.00001 0.00000 0.00637 0.00636 0.09679 D17 2.78395 -0.00002 0.00000 -0.00524 -0.00524 2.77871 D18 -1.89407 0.00000 0.00000 0.00233 0.00234 -1.89173 D19 -1.00043 0.00002 0.00000 0.00061 0.00061 -0.99982 D20 -3.13008 0.00000 0.00000 0.00070 0.00071 -3.12937 D21 1.11579 0.00001 0.00000 0.00041 0.00042 1.11621 D22 1.00480 0.00003 0.00000 0.00150 0.00150 1.00630 D23 -1.12485 0.00002 0.00000 0.00160 0.00160 -1.12325 D24 3.12102 0.00002 0.00000 0.00131 0.00131 3.12233 D25 2.30418 -0.00001 0.00000 -0.00881 -0.00882 2.29536 D26 -1.44425 -0.00002 0.00000 -0.00043 -0.00042 -1.44467 D27 -0.09923 0.00000 0.00000 0.00168 0.00168 -0.09755 D28 -2.77235 -0.00002 0.00000 -0.00523 -0.00523 -2.77757 D29 1.89235 0.00000 0.00000 -0.00094 -0.00094 1.89141 D30 0.99850 -0.00001 0.00000 0.00053 0.00053 0.99903 D31 3.12809 -0.00002 0.00000 0.00041 0.00041 3.12850 D32 -1.11769 -0.00002 0.00000 0.00052 0.00051 -1.11718 D33 -1.00744 -0.00001 0.00000 0.00029 0.00029 -1.00714 D34 1.12215 -0.00002 0.00000 0.00018 0.00018 1.12233 D35 -3.12362 -0.00003 0.00000 0.00028 0.00027 -3.12335 D36 2.30838 0.00001 0.00000 0.00097 0.00098 2.30936 D37 1.13369 0.00002 0.00000 0.00278 0.00278 1.13648 D38 1.23615 -0.00001 0.00000 0.00286 0.00286 1.23901 D39 2.94548 0.00002 0.00000 0.00487 0.00487 2.95035 D40 -0.61405 -0.00001 0.00000 -0.00442 -0.00442 -0.61847 D41 -1.81680 0.00001 0.00000 0.00295 0.00295 -1.81385 D42 -1.71434 -0.00002 0.00000 0.00302 0.00303 -1.71132 D43 -0.00501 0.00001 0.00000 0.00504 0.00504 0.00003 D44 2.71865 -0.00002 0.00000 -0.00426 -0.00426 2.71439 D45 -0.00394 0.00000 0.00000 0.00354 0.00354 -0.00040 D46 -2.95398 0.00000 0.00000 0.00163 0.00163 -2.95235 D47 2.94808 0.00001 0.00000 0.00330 0.00331 2.95139 D48 -0.00196 0.00001 0.00000 0.00140 0.00140 -0.00057 D49 -1.18715 -0.00001 0.00000 -0.00029 -0.00030 -1.18745 D50 0.98744 0.00000 0.00000 -0.00011 -0.00011 0.98733 D51 2.99174 0.00000 0.00000 0.00012 0.00012 2.99186 D52 -1.62765 0.00000 0.00000 -0.00100 -0.00100 -1.62865 D53 0.54695 0.00000 0.00000 -0.00082 -0.00082 0.54613 D54 2.55124 0.00001 0.00000 -0.00059 -0.00059 2.55065 D55 0.58282 0.00000 0.00000 0.00672 0.00671 0.58953 D56 2.75741 0.00000 0.00000 0.00690 0.00690 2.76431 D57 -1.52148 0.00001 0.00000 0.00713 0.00713 -1.51435 D58 -2.95816 -0.00002 0.00000 -0.00225 -0.00225 -2.96041 D59 -0.78356 -0.00002 0.00000 -0.00207 -0.00207 -0.78563 D60 1.22073 -0.00001 0.00000 -0.00184 -0.00184 1.21890 D61 -1.13901 0.00001 0.00000 0.00264 0.00264 -1.13637 D62 1.80959 0.00001 0.00000 0.00455 0.00456 1.81415 D63 -1.24142 0.00000 0.00000 0.00316 0.00315 -1.23827 D64 1.70718 0.00000 0.00000 0.00507 0.00507 1.71225 D65 -2.95468 0.00002 0.00000 0.00318 0.00318 -2.95150 D66 -0.00607 0.00002 0.00000 0.00509 0.00509 -0.00098 D67 0.62274 0.00001 0.00000 -0.00445 -0.00446 0.61828 D68 -2.71184 0.00001 0.00000 -0.00254 -0.00254 -2.71438 D69 -0.98406 0.00000 0.00000 -0.00032 -0.00032 -0.98438 D70 -2.98873 0.00000 0.00000 -0.00018 -0.00018 -2.98890 D71 1.19049 0.00000 0.00000 -0.00045 -0.00045 1.19004 D72 -0.54194 -0.00001 0.00000 -0.00144 -0.00143 -0.54338 D73 -2.54661 -0.00001 0.00000 -0.00129 -0.00129 -2.54790 D74 1.63261 -0.00001 0.00000 -0.00157 -0.00156 1.63104 D75 -2.76870 0.00000 0.00000 0.00698 0.00698 -2.76172 D76 1.50982 0.00000 0.00000 0.00712 0.00712 1.51694 D77 -0.59415 0.00000 0.00000 0.00685 0.00685 -0.58730 D78 0.78949 -0.00001 0.00000 -0.00028 -0.00028 0.78921 D79 -1.21517 -0.00001 0.00000 -0.00014 -0.00014 -1.21531 D80 2.96404 -0.00001 0.00000 -0.00041 -0.00041 2.96363 D81 0.00623 -0.00001 0.00000 -0.00767 -0.00767 -0.00145 D82 -2.17478 -0.00001 0.00000 -0.00796 -0.00796 -2.18273 D83 2.09491 -0.00001 0.00000 -0.00827 -0.00827 2.08664 D84 2.18730 -0.00001 0.00000 -0.00794 -0.00794 2.17936 D85 0.00630 0.00000 0.00000 -0.00823 -0.00823 -0.00193 D86 -2.00720 0.00000 0.00000 -0.00854 -0.00854 -2.01574 D87 -2.08196 0.00000 0.00000 -0.00813 -0.00813 -2.09008 D88 2.02023 0.00000 0.00000 -0.00841 -0.00841 2.01182 D89 0.00673 0.00000 0.00000 -0.00872 -0.00872 -0.00199 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.012711 0.001800 NO RMS Displacement 0.003181 0.001200 NO Predicted change in Energy=-3.378421D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406151 -0.033432 0.317608 2 6 0 0.612594 -0.685953 -0.974328 3 6 0 0.627408 0.713076 -0.943570 4 1 0 3.450621 -0.037424 -0.018229 5 1 0 0.275063 -1.381092 -1.719005 6 1 0 0.305701 1.446511 -1.658046 7 1 0 2.243135 -0.055380 1.403084 8 8 0 1.762218 1.149885 -0.226719 9 8 0 1.737066 -1.177827 -0.277460 10 6 0 -0.602236 -0.730264 1.437533 11 6 0 -1.004019 -1.352924 0.263531 12 6 0 -0.973715 1.359598 0.322862 13 6 0 -0.586740 0.677116 1.468433 14 1 0 -0.143524 -1.298622 2.241287 15 1 0 -0.861708 -2.425343 0.137078 16 1 0 -0.808475 2.433390 0.244542 17 1 0 -0.116506 1.199469 2.296357 18 6 0 -2.073383 0.805427 -0.551275 19 1 0 -2.008968 1.212270 -1.577400 20 1 0 -3.041600 1.173920 -0.149196 21 6 0 -2.091255 -0.736684 -0.584056 22 1 0 -2.037773 -1.100959 -1.626637 23 1 0 -3.067238 -1.099345 -0.195547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304718 0.000000 3 C 2.304728 1.399445 0.000000 4 H 1.097142 3.064166 3.064317 0.000000 5 H 3.241221 1.073168 2.260749 3.844769 0.000000 6 H 3.241193 2.260322 1.073266 3.844683 2.828426 7 H 1.097868 2.950995 2.950912 1.865067 3.921513 8 O 1.452990 2.291474 1.411549 2.074579 3.293082 9 O 1.453072 1.411383 2.291409 2.074606 2.063207 10 C 3.284844 2.700898 3.043831 4.361757 3.340205 11 C 3.656944 2.142564 2.896032 4.653358 2.359511 12 C 3.655687 2.895402 2.141362 4.652178 3.638688 13 C 3.284307 3.043590 2.700594 4.361309 3.890847 14 H 3.435417 3.359652 3.845072 4.428760 3.983206 15 H 4.053730 2.536586 3.637986 4.931781 2.414074 16 H 4.052699 3.638047 2.536306 4.930910 4.424912 17 H 3.435009 3.844968 3.359629 4.428500 4.789129 18 C 4.639489 3.101235 2.730695 5.613302 3.414624 19 H 4.963476 3.292344 2.757066 5.813765 3.458667 20 H 5.599428 4.182475 3.782198 6.605561 4.471313 21 C 4.640497 2.732340 3.101964 5.614402 2.702375 22 H 4.966705 2.760830 3.295526 5.817263 2.331570 23 H 5.599775 3.783987 4.182681 6.606180 3.683923 6 7 8 9 10 6 H 0.000000 7 H 3.921714 0.000000 8 O 2.063523 2.083315 0.000000 9 O 3.292715 2.083320 2.328400 0.000000 10 C 3.891697 2.924516 3.448962 2.934936 0.000000 11 C 3.639321 3.677799 3.762507 2.799442 1.388314 12 C 2.359757 3.676569 2.798454 3.761282 2.397501 13 C 3.341151 2.923870 2.935073 3.448047 1.407804 14 H 4.789818 2.818578 3.964605 3.145679 1.086033 15 H 4.424541 4.106038 4.449673 2.912347 2.152162 16 H 2.415607 4.104695 2.911690 4.448950 3.387399 17 H 3.984544 2.817887 3.146105 3.963811 2.167344 18 C 2.701105 4.815894 3.864689 4.304392 2.911697 19 H 2.327888 5.345147 4.006254 4.629814 3.852552 20 H 3.681760 5.643507 4.804503 5.327552 3.477660 21 C 3.415434 4.816621 4.305355 3.865831 2.510785 22 H 3.461569 5.347768 4.633141 4.009439 3.404015 23 H 4.471801 5.643186 5.327631 4.805644 2.979833 11 12 13 14 15 11 C 0.000000 12 C 2.713340 0.000000 13 C 2.397284 1.388476 0.000000 14 H 2.157526 3.381672 2.167322 0.000000 15 H 1.089186 3.791153 3.387236 2.492586 0.000000 16 H 3.791408 1.089251 2.152110 4.284515 4.860213 17 H 3.381533 2.157576 1.086016 2.498844 4.284515 18 C 2.542819 1.510129 2.511133 3.993718 3.518503 19 H 3.313483 2.168974 3.403854 4.936277 4.181850 20 H 3.272159 2.129193 2.981589 4.497412 4.217651 21 C 1.510046 2.542792 2.911204 3.477355 2.209839 22 H 2.169071 3.314680 3.853116 4.311391 2.499563 23 H 2.128833 3.270778 3.475272 3.811296 2.594855 16 17 18 19 20 16 H 0.000000 17 H 2.492254 0.000000 18 C 2.209882 3.477592 0.000000 19 H 2.500357 4.311330 1.105714 0.000000 20 H 2.593866 3.812815 1.111260 1.762829 0.000000 21 C 3.518731 3.993132 1.542563 2.189047 2.177767 22 H 4.183791 4.936914 2.189059 2.313932 2.892330 23 H 4.216149 4.494547 2.177716 2.893617 2.273883 21 22 23 21 C 0.000000 22 H 1.105681 0.000000 23 H 1.111308 1.762901 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404247 -0.000577 0.328292 2 6 0 0.622591 -0.698955 -0.956114 3 6 0 0.622608 0.700490 -0.954688 4 1 0 3.449979 -0.000568 -0.003620 5 1 0 0.295224 -1.413079 -1.687241 6 1 0 0.295960 1.415346 -1.685564 7 1 0 2.237319 -0.001490 1.413395 8 8 0 1.750022 1.164198 -0.243082 9 8 0 1.749488 -1.164201 -0.245021 10 6 0 -0.600926 -0.705541 1.451751 11 6 0 -0.991659 -1.356883 0.289643 12 6 0 -0.990043 1.356455 0.292107 13 6 0 -0.600315 0.702263 1.453146 14 1 0 -0.139354 -1.252047 2.268912 15 1 0 -0.837622 -2.430153 0.186252 16 1 0 -0.835780 2.430056 0.191852 17 1 0 -0.138758 1.246796 2.271607 18 6 0 -2.080484 0.772491 -0.574158 19 1 0 -2.016415 1.158395 -1.608361 20 1 0 -3.054045 1.139077 -0.183399 21 6 0 -2.082050 -0.770071 -0.574612 22 1 0 -2.020761 -1.155533 -1.609114 23 1 0 -3.055654 -1.134805 -0.182094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535360 1.0811747 0.9940474 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 382.1302681857 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003258 0.000139 -0.001515 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615352845682E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9998 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 0.000000164 -0.000011050 0.000020400 2 6 -0.000062816 -0.000023862 0.000035950 3 6 -0.000029461 0.000035392 -0.000008922 4 1 -0.000001506 0.000001318 -0.000006302 5 1 -0.000030021 -0.000001123 -0.000029057 6 1 -0.000007994 0.000024995 0.000021213 7 1 0.000006139 -0.000000993 0.000003437 8 8 -0.000056839 0.000017844 -0.000000769 9 8 -0.000006828 -0.000026199 0.000035278 10 6 0.000034727 -0.000009224 0.000073338 11 6 0.000083462 -0.000020778 -0.000099168 12 6 0.000071703 -0.000033372 -0.000021132 13 6 -0.000030075 0.000069212 0.000014528 14 1 -0.000001573 0.000001896 0.000001413 15 1 -0.000006957 -0.000017109 0.000005284 16 1 0.000018595 -0.000011725 -0.000027168 17 1 0.000004758 -0.000003117 -0.000000533 18 6 0.000017991 -0.000000948 -0.000007700 19 1 -0.000010349 0.000001561 0.000000832 20 1 0.000003262 -0.000002120 0.000011897 21 6 -0.000002743 0.000008163 -0.000014522 22 1 0.000010879 0.000000268 0.000001371 23 1 -0.000004521 0.000000973 -0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099168 RMS 0.000028581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079241 RMS 0.000014573 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06330 0.00120 0.00204 0.00421 0.00553 Eigenvalues --- 0.00838 0.00897 0.01007 0.01336 0.01431 Eigenvalues --- 0.01684 0.01756 0.01971 0.02136 0.02313 Eigenvalues --- 0.02469 0.02603 0.02791 0.02957 0.03071 Eigenvalues --- 0.04014 0.04856 0.05232 0.05300 0.05691 Eigenvalues --- 0.05763 0.06121 0.06378 0.06749 0.07103 Eigenvalues --- 0.07493 0.08540 0.08929 0.09078 0.10203 Eigenvalues --- 0.10403 0.10423 0.11457 0.13937 0.19900 Eigenvalues --- 0.21979 0.22932 0.23933 0.24161 0.24817 Eigenvalues --- 0.25112 0.25138 0.25175 0.25688 0.26414 Eigenvalues --- 0.26992 0.27612 0.28140 0.30776 0.32100 Eigenvalues --- 0.32732 0.34464 0.36202 0.37053 0.42172 Eigenvalues --- 0.54288 0.55093 0.61604 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 -0.48485 -0.47035 0.22390 -0.21975 0.20608 D13 A17 D28 D17 D25 1 -0.20035 -0.18034 0.16929 -0.16738 0.15787 RFO step: Lambda0=1.000408078D-07 Lambda=-5.80456374D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068644 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07330 0.00000 0.00000 0.00001 0.00001 2.07331 R2 2.07467 0.00000 0.00000 -0.00002 -0.00002 2.07465 R3 2.74575 0.00003 0.00000 0.00013 0.00013 2.74588 R4 2.74591 0.00001 0.00000 0.00001 0.00001 2.74592 R5 2.64457 0.00003 0.00000 -0.00013 -0.00013 2.64444 R6 2.02799 0.00003 0.00000 0.00012 0.00012 2.02811 R7 2.66713 0.00001 0.00000 0.00009 0.00009 2.66722 R8 4.04886 -0.00008 0.00000 -0.00081 -0.00081 4.04805 R9 2.02818 0.00001 0.00000 -0.00002 -0.00002 2.02816 R10 2.66744 -0.00004 0.00000 -0.00015 -0.00015 2.66729 R11 4.04659 -0.00005 0.00000 0.00094 0.00094 4.04753 R12 4.45883 -0.00002 0.00000 0.00069 0.00069 4.45952 R13 4.45929 -0.00001 0.00000 0.00034 0.00034 4.45963 R14 4.56484 -0.00002 0.00000 -0.00098 -0.00098 4.56386 R15 2.62353 0.00008 0.00000 0.00004 0.00004 2.62357 R16 2.66036 0.00004 0.00000 0.00027 0.00027 2.66063 R17 2.05231 0.00000 0.00000 -0.00004 -0.00004 2.05227 R18 2.05826 0.00002 0.00000 0.00006 0.00006 2.05832 R19 2.85357 0.00001 0.00000 0.00008 0.00008 2.85366 R20 2.62384 0.00000 0.00000 -0.00019 -0.00019 2.62365 R21 2.05839 0.00000 0.00000 -0.00004 -0.00004 2.05835 R22 2.85373 0.00000 0.00000 -0.00005 -0.00005 2.85368 R23 2.05227 0.00000 0.00000 -0.00001 -0.00001 2.05226 R24 2.08950 0.00000 0.00000 -0.00003 -0.00003 2.08946 R25 2.09998 0.00000 0.00000 0.00004 0.00004 2.10002 R26 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R27 2.08944 0.00000 0.00000 0.00002 0.00002 2.08945 R28 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10004 A1 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A2 1.88619 -0.00001 0.00000 -0.00007 -0.00007 1.88612 A3 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88611 A4 1.89745 0.00000 0.00000 -0.00001 -0.00001 1.89744 A5 1.89736 0.00000 0.00000 0.00005 0.00005 1.89741 A6 1.85867 0.00001 0.00000 0.00004 0.00004 1.85871 A7 2.29981 -0.00003 0.00000 -0.00024 -0.00024 2.29957 A8 1.90616 0.00001 0.00000 0.00003 0.00003 1.90619 A9 1.88230 0.00001 0.00000 0.00021 0.00021 1.88252 A10 1.94707 0.00002 0.00000 0.00016 0.00016 1.94723 A11 1.77970 -0.00003 0.00000 -0.00109 -0.00109 1.77862 A12 2.29877 0.00000 0.00000 0.00044 0.00044 2.29921 A13 1.90608 0.00001 0.00000 0.00010 0.00010 1.90618 A14 1.88275 0.00000 0.00000 -0.00017 -0.00017 1.88258 A15 1.94721 -0.00001 0.00000 0.00017 0.00017 1.94738 A16 1.77965 -0.00003 0.00000 -0.00099 -0.00099 1.77867 A17 1.46371 -0.00001 0.00000 0.00045 0.00045 1.46416 A18 1.86975 0.00000 0.00000 0.00000 0.00000 1.86975 A19 1.86982 -0.00002 0.00000 -0.00004 -0.00004 1.86978 A20 2.06021 -0.00002 0.00000 0.00002 0.00002 2.06023 A21 2.10989 0.00001 0.00000 0.00004 0.00004 2.10993 A22 2.09703 0.00001 0.00000 -0.00005 -0.00005 2.09698 A23 1.70175 0.00000 0.00000 0.00060 0.00060 1.70235 A24 1.71211 0.00001 0.00000 0.00018 0.00018 1.71229 A25 1.66286 -0.00001 0.00000 -0.00070 -0.00070 1.66215 A26 2.16397 0.00002 0.00000 0.00060 0.00060 2.16457 A27 1.38967 0.00001 0.00000 0.00029 0.00029 1.38996 A28 1.49428 -0.00002 0.00000 -0.00081 -0.00081 1.49347 A29 2.09666 0.00000 0.00000 -0.00010 -0.00010 2.09656 A30 2.09439 0.00000 0.00000 0.00010 0.00010 2.09449 A31 2.01609 0.00000 0.00000 -0.00004 -0.00004 2.01604 A32 1.70233 0.00001 0.00000 0.00013 0.00013 1.70246 A33 1.71296 0.00000 0.00000 -0.00050 -0.00050 1.71246 A34 1.66227 -0.00002 0.00000 -0.00012 -0.00012 1.66215 A35 2.16469 0.00001 0.00000 0.00004 0.00004 2.16473 A36 1.49313 -0.00001 0.00000 0.00015 0.00015 1.49328 A37 2.09625 -0.00001 0.00000 0.00020 0.00020 2.09644 A38 2.09458 0.00001 0.00000 -0.00008 -0.00008 2.09450 A39 2.01596 0.00000 0.00000 0.00008 0.00008 2.01604 A40 2.06032 0.00000 0.00000 -0.00007 -0.00007 2.06025 A41 2.09709 0.00000 0.00000 -0.00010 -0.00010 2.09700 A42 2.10975 0.00000 0.00000 0.00014 0.00014 2.10989 A43 1.93878 0.00000 0.00000 0.00013 0.00013 1.93892 A44 1.87898 -0.00001 0.00000 -0.00020 -0.00020 1.87879 A45 1.96882 0.00001 0.00000 0.00005 0.00005 1.96887 A46 1.83851 0.00000 0.00000 0.00003 0.00003 1.83854 A47 1.92708 -0.00001 0.00000 0.00004 0.00004 1.92712 A48 1.90614 0.00000 0.00000 -0.00007 -0.00006 1.90608 A49 1.96894 0.00000 0.00000 -0.00002 -0.00002 1.96891 A50 1.93905 0.00000 0.00000 -0.00008 -0.00008 1.93897 A51 1.87855 0.00001 0.00000 0.00014 0.00014 1.87869 A52 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A53 1.90603 0.00000 0.00000 0.00001 0.00001 1.90604 A54 1.83860 0.00000 0.00000 -0.00004 -0.00004 1.83856 D1 2.17672 0.00000 0.00000 -0.00081 -0.00081 2.17591 D2 -1.88769 -0.00001 0.00000 -0.00085 -0.00085 -1.88855 D3 0.15384 0.00000 0.00000 -0.00078 -0.00078 0.15306 D4 -2.17648 0.00001 0.00000 0.00067 0.00067 -2.17582 D5 1.88803 0.00001 0.00000 0.00063 0.00063 1.88866 D6 -0.15357 0.00000 0.00000 0.00060 0.00060 -0.15297 D7 -0.00141 0.00000 0.00000 0.00119 0.00119 -0.00022 D8 -2.55488 -0.00001 0.00000 -0.00030 -0.00030 -2.55518 D9 1.80733 0.00002 0.00000 0.00088 0.00088 1.80821 D10 2.55395 0.00001 0.00000 0.00118 0.00118 2.55512 D11 0.00048 0.00000 0.00000 -0.00031 -0.00031 0.00016 D12 -1.92050 0.00003 0.00000 0.00086 0.00086 -1.91963 D13 -1.80838 -0.00002 0.00000 0.00004 0.00004 -1.80835 D14 1.92133 -0.00003 0.00000 -0.00145 -0.00145 1.91988 D15 0.00036 0.00000 0.00000 -0.00028 -0.00028 0.00008 D16 0.09679 0.00000 0.00000 -0.00018 -0.00018 0.09660 D17 2.77871 -0.00001 0.00000 -0.00033 -0.00033 2.77838 D18 -1.89173 0.00000 0.00000 0.00008 0.00008 -1.89165 D19 -0.99982 0.00000 0.00000 0.00047 0.00047 -0.99935 D20 -3.12937 0.00000 0.00000 0.00038 0.00038 -3.12899 D21 1.11621 0.00000 0.00000 0.00054 0.00054 1.11675 D22 1.00630 0.00000 0.00000 0.00009 0.00009 1.00639 D23 -1.12325 0.00000 0.00000 0.00000 0.00000 -1.12325 D24 3.12233 -0.00001 0.00000 0.00016 0.00016 3.12248 D25 2.29536 0.00001 0.00000 -0.00046 -0.00046 2.29489 D26 -1.44467 0.00002 0.00000 0.00104 0.00104 -1.44363 D27 -0.09755 0.00000 0.00000 0.00068 0.00068 -0.09686 D28 -2.77757 -0.00001 0.00000 -0.00059 -0.00059 -2.77816 D29 1.89141 -0.00001 0.00000 0.00006 0.00006 1.89148 D30 0.99903 0.00001 0.00000 0.00016 0.00016 0.99919 D31 3.12850 0.00000 0.00000 0.00028 0.00028 3.12878 D32 -1.11718 0.00000 0.00000 0.00025 0.00025 -1.11693 D33 -1.00714 0.00002 0.00000 0.00056 0.00056 -1.00658 D34 1.12233 0.00001 0.00000 0.00068 0.00068 1.12301 D35 -3.12335 0.00001 0.00000 0.00064 0.00064 -3.12270 D36 2.30936 0.00001 0.00000 0.00040 0.00040 2.30976 D37 1.13648 -0.00001 0.00000 -0.00035 -0.00035 1.13613 D38 1.23901 -0.00001 0.00000 -0.00052 -0.00052 1.23849 D39 2.95035 0.00001 0.00000 0.00021 0.00021 2.95056 D40 -0.61847 0.00001 0.00000 0.00009 0.00009 -0.61838 D41 -1.81385 -0.00001 0.00000 -0.00037 -0.00037 -1.81422 D42 -1.71132 -0.00001 0.00000 -0.00054 -0.00054 -1.71185 D43 0.00003 0.00000 0.00000 0.00019 0.00019 0.00022 D44 2.71439 0.00001 0.00000 0.00007 0.00007 2.71446 D45 -0.00040 -0.00001 0.00000 0.00038 0.00038 -0.00002 D46 -2.95235 0.00000 0.00000 0.00053 0.00053 -2.95183 D47 2.95139 0.00000 0.00000 0.00041 0.00041 2.95180 D48 -0.00057 0.00000 0.00000 0.00056 0.00056 -0.00001 D49 -1.18745 0.00000 0.00000 -0.00132 -0.00132 -1.18877 D50 0.98733 0.00000 0.00000 -0.00140 -0.00140 0.98593 D51 2.99186 0.00000 0.00000 -0.00141 -0.00141 2.99044 D52 -1.62865 -0.00001 0.00000 -0.00124 -0.00124 -1.62989 D53 0.54613 -0.00001 0.00000 -0.00132 -0.00132 0.54481 D54 2.55065 -0.00001 0.00000 -0.00133 -0.00133 2.54932 D55 0.58953 0.00000 0.00000 -0.00103 -0.00103 0.58850 D56 2.76431 0.00000 0.00000 -0.00111 -0.00111 2.76320 D57 -1.51435 0.00000 0.00000 -0.00112 -0.00112 -1.51547 D58 -2.96041 0.00000 0.00000 -0.00116 -0.00116 -2.96157 D59 -0.78563 0.00000 0.00000 -0.00124 -0.00124 -0.78687 D60 1.21890 0.00000 0.00000 -0.00125 -0.00125 1.21765 D61 -1.13637 0.00001 0.00000 0.00016 0.00016 -1.13621 D62 1.81415 0.00001 0.00000 -0.00002 -0.00002 1.81413 D63 -1.23827 0.00000 0.00000 -0.00010 -0.00010 -1.23837 D64 1.71225 -0.00001 0.00000 -0.00027 -0.00027 1.71197 D65 -2.95150 0.00001 0.00000 0.00061 0.00061 -2.95089 D66 -0.00098 0.00000 0.00000 0.00044 0.00044 -0.00054 D67 0.61828 0.00000 0.00000 0.00008 0.00008 0.61836 D68 -2.71438 0.00000 0.00000 -0.00010 -0.00010 -2.71448 D69 -0.98438 0.00000 0.00000 -0.00117 -0.00117 -0.98555 D70 -2.98890 0.00000 0.00000 -0.00116 -0.00116 -2.99006 D71 1.19004 0.00000 0.00000 -0.00097 -0.00097 1.18906 D72 -0.54338 0.00000 0.00000 -0.00112 -0.00112 -0.54449 D73 -2.54790 0.00001 0.00000 -0.00111 -0.00111 -2.54901 D74 1.63104 0.00000 0.00000 -0.00092 -0.00092 1.63012 D75 -2.76172 -0.00001 0.00000 -0.00123 -0.00123 -2.76295 D76 1.51694 -0.00001 0.00000 -0.00122 -0.00122 1.51572 D77 -0.58730 -0.00001 0.00000 -0.00104 -0.00104 -0.58834 D78 0.78921 -0.00001 0.00000 -0.00178 -0.00178 0.78743 D79 -1.21531 -0.00001 0.00000 -0.00177 -0.00177 -1.21708 D80 2.96363 -0.00001 0.00000 -0.00158 -0.00158 2.96204 D81 -0.00145 0.00000 0.00000 0.00135 0.00135 -0.00010 D82 -2.18273 0.00000 0.00000 0.00148 0.00148 -2.18126 D83 2.08664 0.00000 0.00000 0.00152 0.00152 2.08816 D84 2.17936 0.00000 0.00000 0.00159 0.00159 2.18095 D85 -0.00193 0.00001 0.00000 0.00172 0.00172 -0.00021 D86 -2.01574 0.00001 0.00000 0.00176 0.00176 -2.01398 D87 -2.09008 0.00000 0.00000 0.00161 0.00161 -2.08847 D88 2.01182 0.00001 0.00000 0.00174 0.00174 2.01355 D89 -0.00199 0.00001 0.00000 0.00178 0.00178 -0.00022 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003581 0.001800 NO RMS Displacement 0.000687 0.001200 YES Predicted change in Energy=-2.402051D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405352 -0.033894 0.317870 2 6 0 0.612195 -0.686066 -0.974806 3 6 0 0.627405 0.712893 -0.944250 4 1 0 3.449823 -0.038009 -0.017986 5 1 0 0.274810 -1.381063 -1.719772 6 1 0 0.305604 1.446654 -1.658332 7 1 0 2.242341 -0.055761 1.403339 8 8 0 1.761607 1.149582 -0.226517 9 8 0 1.736143 -1.178224 -0.277200 10 6 0 -0.601965 -0.729885 1.437732 11 6 0 -1.003472 -1.352732 0.263710 12 6 0 -0.973640 1.359842 0.322903 13 6 0 -0.586494 0.677641 1.468460 14 1 0 -0.143448 -1.298078 2.241689 15 1 0 -0.861239 -2.425234 0.137624 16 1 0 -0.808031 2.433510 0.243929 17 1 0 -0.116004 1.200013 2.296221 18 6 0 -2.073474 0.805425 -0.550822 19 1 0 -2.010174 1.212879 -1.576754 20 1 0 -3.041600 1.173073 -0.147688 21 6 0 -2.090465 -0.736677 -0.584402 22 1 0 -2.035878 -1.100392 -1.627130 23 1 0 -3.066581 -1.100084 -0.196970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304724 0.000000 3 C 2.304720 1.399376 0.000000 4 H 1.097149 3.063922 3.063962 0.000000 5 H 3.241305 1.073231 2.260622 3.844552 0.000000 6 H 3.241348 2.260465 1.073254 3.844616 2.828553 7 H 1.097858 2.951310 2.951274 1.865072 3.921916 8 O 1.453059 2.291438 1.411472 2.074592 3.293105 9 O 1.453079 1.411429 2.291414 2.074604 2.063408 10 C 3.283664 2.701193 3.044142 4.360596 3.341048 11 C 3.655455 2.142136 2.895813 4.651848 2.359875 12 C 3.655149 2.895628 2.141861 4.651583 3.639191 13 C 3.283486 3.044028 2.701104 4.360451 3.891650 14 H 3.434476 3.360267 3.845573 4.427810 3.984345 15 H 4.052359 2.536378 3.637906 4.930347 2.414710 16 H 4.052084 3.637872 2.536291 4.930145 4.424889 17 H 3.434187 3.845411 3.360149 4.427571 4.789874 18 C 4.638854 3.101149 2.730951 5.612673 3.414911 19 H 4.963962 3.293198 2.758056 5.814297 3.459790 20 H 5.598464 4.182193 3.782575 6.604704 4.471425 21 C 4.639005 2.731180 3.101219 5.612821 2.701634 22 H 4.964370 2.758529 3.293540 5.814716 2.329515 23 H 5.598560 3.782834 4.182206 6.604814 3.682767 6 7 8 9 10 6 H 0.000000 7 H 3.921993 0.000000 8 O 2.063562 2.083359 0.000000 9 O 3.293015 2.083355 2.328496 0.000000 10 C 3.891865 2.923303 3.447983 2.934067 0.000000 11 C 3.639298 3.676436 3.761324 2.797951 1.388335 12 C 2.359935 3.676113 2.797793 3.760961 2.397487 13 C 3.341264 2.923084 2.934152 3.447638 1.407947 14 H 4.790132 2.817475 3.963875 3.145160 1.086015 15 H 4.424760 4.104710 4.448733 2.910930 2.152141 16 H 2.415090 4.104324 2.910813 4.448485 3.387433 17 H 3.984604 2.817091 3.145182 3.963453 2.167411 18 C 2.701437 4.815250 3.864124 4.303825 2.911505 19 H 2.328977 5.345492 4.006679 4.630455 3.852858 20 H 3.682480 5.642317 4.803910 5.326556 3.476583 21 C 3.414880 4.815388 4.304010 3.864229 2.510917 22 H 3.459907 5.345853 4.630874 4.007058 3.403933 23 H 4.471363 5.642362 5.326656 4.804030 2.980542 11 12 13 14 15 11 C 0.000000 12 C 2.713384 0.000000 13 C 2.397438 1.388374 0.000000 14 H 2.157552 3.381641 2.167404 0.000000 15 H 1.089215 3.791275 3.387395 2.492548 0.000000 16 H 3.791335 1.089232 2.152123 4.284562 4.860199 17 H 3.381598 2.157561 1.086011 2.498837 4.284546 18 C 2.542834 1.510102 2.510964 3.993475 3.518612 19 H 3.314079 2.169032 3.403921 4.936606 4.182704 20 H 3.271530 2.129036 2.980761 4.496109 4.217012 21 C 1.510090 2.542812 2.911438 3.477476 2.209874 22 H 2.169058 3.314171 3.852895 4.311396 2.499868 23 H 2.128962 3.271377 3.476320 3.811951 2.594516 16 17 18 19 20 16 H 0.000000 17 H 2.492453 0.000000 18 C 2.209895 3.477504 0.000000 19 H 2.499995 4.311378 1.105696 0.000000 20 H 2.594396 3.812155 1.111283 1.762853 0.000000 21 C 3.518644 3.993401 1.542561 2.189058 2.177733 22 H 4.182934 4.936645 2.189062 2.313963 2.892900 23 H 4.216839 4.495815 2.177714 2.893026 2.273829 21 22 23 21 C 0.000000 22 H 1.105690 0.000000 23 H 1.111293 1.762869 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403568 -0.000138 0.328369 2 6 0 0.622412 -0.699503 -0.956203 3 6 0 0.622438 0.699873 -0.955881 4 1 0 3.449278 -0.000176 -0.003635 5 1 0 0.295336 -1.414052 -1.687137 6 1 0 0.295440 1.414500 -1.686806 7 1 0 2.236722 -0.000316 1.413475 8 8 0 1.749165 1.164246 -0.243772 9 8 0 1.748966 -1.164251 -0.244150 10 6 0 -0.600267 -0.704359 1.452423 11 6 0 -0.990626 -1.356745 0.290749 12 6 0 -0.990235 1.356639 0.291321 13 6 0 -0.600072 0.703588 1.452733 14 1 0 -0.138682 -1.250042 2.270101 15 1 0 -0.836376 -2.430115 0.188408 16 1 0 -0.835903 2.430084 0.189710 17 1 0 -0.138352 1.248795 2.270647 18 6 0 -2.080740 0.771574 -0.574072 19 1 0 -2.017976 1.157431 -1.608353 20 1 0 -3.054278 1.137322 -0.182407 21 6 0 -2.080994 -0.770987 -0.574326 22 1 0 -2.018574 -1.156532 -1.608739 23 1 0 -3.054590 -1.136507 -0.182563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531996 1.0815766 0.9944492 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 382.1477438719 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000352 -0.000042 -0.000108 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615373664584E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 0.000003982 -0.000003949 -0.000005259 2 6 -0.000009580 -0.000027878 0.000030649 3 6 -0.000013391 0.000020456 0.000012231 4 1 -0.000000317 0.000000357 -0.000001505 5 1 -0.000018015 0.000002151 0.000003683 6 1 -0.000006004 0.000009537 0.000020452 7 1 0.000002062 -0.000000068 -0.000000082 8 8 -0.000001484 -0.000000985 -0.000003010 9 8 0.000022289 0.000000617 0.000009662 10 6 0.000007408 0.000039331 0.000021300 11 6 0.000015495 -0.000001351 -0.000053245 12 6 0.000016825 -0.000003263 -0.000027249 13 6 -0.000006134 -0.000026116 0.000004773 14 1 0.000003564 0.000000793 -0.000001430 15 1 -0.000000540 -0.000003585 -0.000001248 16 1 0.000005156 -0.000004072 -0.000010848 17 1 0.000002063 -0.000001612 -0.000000055 18 6 -0.000004567 0.000000657 -0.000001724 19 1 -0.000002556 0.000000808 0.000000190 20 1 -0.000000261 -0.000001431 0.000002192 21 6 -0.000015133 -0.000000476 0.000002552 22 1 0.000001448 -0.000000824 0.000000865 23 1 -0.000002309 0.000000903 -0.000002895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053245 RMS 0.000012917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026878 RMS 0.000005230 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06265 0.00024 0.00195 0.00409 0.00559 Eigenvalues --- 0.00851 0.00893 0.01003 0.01336 0.01432 Eigenvalues --- 0.01685 0.01749 0.01983 0.02137 0.02294 Eigenvalues --- 0.02563 0.02604 0.02794 0.02955 0.03068 Eigenvalues --- 0.04012 0.04872 0.05232 0.05292 0.05692 Eigenvalues --- 0.05753 0.06120 0.06378 0.06749 0.07104 Eigenvalues --- 0.07492 0.08540 0.08928 0.09078 0.10203 Eigenvalues --- 0.10403 0.10423 0.11457 0.13938 0.19899 Eigenvalues --- 0.21979 0.22931 0.23933 0.24162 0.24818 Eigenvalues --- 0.25112 0.25138 0.25175 0.25688 0.26415 Eigenvalues --- 0.26992 0.27611 0.28140 0.30777 0.32093 Eigenvalues --- 0.32733 0.34465 0.36205 0.37058 0.42175 Eigenvalues --- 0.54288 0.55088 0.61591 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 -0.49179 -0.46596 0.22563 -0.21546 0.21257 D13 A17 D17 D28 D25 1 -0.20054 -0.17864 -0.16980 0.16699 0.15610 RFO step: Lambda0=9.607685592D-09 Lambda=-2.39345166D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198009 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 0.00002 0.00002 2.07333 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74588 0.00000 0.00000 -0.00004 -0.00004 2.74584 R4 2.74592 0.00000 0.00000 -0.00004 -0.00004 2.74588 R5 2.64444 0.00002 0.00000 -0.00005 -0.00005 2.64439 R6 2.02811 0.00001 0.00000 0.00000 0.00000 2.02812 R7 2.66722 0.00002 0.00000 0.00005 0.00005 2.66726 R8 4.04805 -0.00002 0.00000 -0.00011 -0.00011 4.04794 R9 2.02816 0.00000 0.00000 -0.00006 -0.00006 2.02810 R10 2.66729 0.00000 0.00000 0.00003 0.00003 2.66732 R11 4.04753 -0.00001 0.00000 0.00018 0.00018 4.04771 R12 4.45952 -0.00002 0.00000 -0.00199 -0.00199 4.45753 R13 4.45963 -0.00001 0.00000 -0.00187 -0.00187 4.45776 R14 4.56386 -0.00001 0.00000 -0.00199 -0.00199 4.56187 R15 2.62357 0.00002 0.00000 0.00002 0.00002 2.62359 R16 2.66063 -0.00003 0.00000 -0.00006 -0.00006 2.66057 R17 2.05227 0.00000 0.00000 0.00003 0.00003 2.05230 R18 2.05832 0.00000 0.00000 0.00004 0.00004 2.05836 R19 2.85366 0.00001 0.00000 0.00008 0.00008 2.85374 R20 2.62365 0.00000 0.00000 -0.00003 -0.00003 2.62361 R21 2.05835 0.00000 0.00000 -0.00003 -0.00003 2.05832 R22 2.85368 0.00001 0.00000 -0.00002 -0.00002 2.85366 R23 2.05226 0.00000 0.00000 -0.00001 -0.00001 2.05226 R24 2.08946 0.00000 0.00000 -0.00007 -0.00007 2.08939 R25 2.10002 0.00000 0.00000 0.00007 0.00007 2.10009 R26 2.91502 0.00000 0.00000 0.00002 0.00002 2.91503 R27 2.08945 0.00000 0.00000 0.00008 0.00008 2.08953 R28 2.10004 0.00000 0.00000 -0.00008 -0.00008 2.09996 A1 2.03079 0.00000 0.00000 -0.00001 -0.00001 2.03078 A2 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A3 1.88611 0.00000 0.00000 0.00002 0.00002 1.88613 A4 1.89744 0.00000 0.00000 -0.00001 -0.00001 1.89743 A5 1.89741 0.00000 0.00000 -0.00003 -0.00003 1.89737 A6 1.85871 0.00000 0.00000 0.00004 0.00004 1.85875 A7 2.29957 -0.00001 0.00000 0.00002 0.00002 2.29959 A8 1.90619 0.00000 0.00000 -0.00001 -0.00001 1.90618 A9 1.88252 0.00000 0.00000 -0.00048 -0.00048 1.88204 A10 1.94723 0.00001 0.00000 0.00004 0.00004 1.94728 A11 1.77862 0.00001 0.00000 0.00180 0.00180 1.78041 A12 2.29921 0.00000 0.00000 0.00037 0.00037 2.29958 A13 1.90618 0.00000 0.00000 0.00002 0.00002 1.90620 A14 1.88258 0.00000 0.00000 0.00049 0.00049 1.88307 A15 1.94738 0.00000 0.00000 -0.00001 -0.00001 1.94736 A16 1.77867 0.00001 0.00000 -0.00009 -0.00009 1.77858 A17 1.46416 0.00000 0.00000 0.00064 0.00064 1.46479 A18 1.86975 0.00001 0.00000 0.00003 0.00003 1.86978 A19 1.86978 0.00000 0.00000 0.00005 0.00005 1.86983 A20 2.06023 0.00000 0.00000 0.00016 0.00016 2.06039 A21 2.10993 0.00000 0.00000 -0.00012 -0.00012 2.10981 A22 2.09698 0.00000 0.00000 -0.00008 -0.00008 2.09690 A23 1.70235 -0.00001 0.00000 -0.00048 -0.00047 1.70188 A24 1.71229 0.00000 0.00000 0.00035 0.00035 1.71264 A25 1.66215 0.00001 0.00000 -0.00023 -0.00023 1.66193 A26 2.16457 0.00000 0.00000 -0.00039 -0.00039 2.16418 A27 1.38996 0.00000 0.00000 -0.00014 -0.00014 1.38983 A28 1.49347 0.00000 0.00000 0.00004 0.00004 1.49352 A29 2.09656 0.00000 0.00000 -0.00013 -0.00013 2.09642 A30 2.09449 0.00000 0.00000 0.00051 0.00051 2.09500 A31 2.01604 0.00000 0.00000 -0.00022 -0.00022 2.01582 A32 1.70246 0.00000 0.00000 -0.00042 -0.00042 1.70204 A33 1.71246 0.00000 0.00000 -0.00044 -0.00044 1.71202 A34 1.66215 0.00001 0.00000 0.00111 0.00111 1.66326 A35 2.16473 0.00000 0.00000 -0.00012 -0.00012 2.16460 A36 1.49328 0.00000 0.00000 0.00058 0.00058 1.49386 A37 2.09644 0.00000 0.00000 0.00031 0.00031 2.09675 A38 2.09450 0.00000 0.00000 -0.00052 -0.00052 2.09398 A39 2.01604 0.00000 0.00000 0.00012 0.00012 2.01616 A40 2.06025 0.00000 0.00000 -0.00011 -0.00011 2.06014 A41 2.09700 0.00000 0.00000 0.00000 0.00000 2.09699 A42 2.10989 0.00000 0.00000 0.00010 0.00010 2.10999 A43 1.93892 0.00000 0.00000 0.00020 0.00020 1.93911 A44 1.87879 0.00000 0.00000 -0.00034 -0.00033 1.87845 A45 1.96887 0.00000 0.00000 0.00003 0.00003 1.96890 A46 1.83854 0.00000 0.00000 0.00012 0.00012 1.83866 A47 1.92712 0.00000 0.00000 0.00012 0.00013 1.92724 A48 1.90608 0.00000 0.00000 -0.00015 -0.00015 1.90593 A49 1.96891 -0.00001 0.00000 -0.00003 -0.00004 1.96888 A50 1.93897 0.00000 0.00000 -0.00027 -0.00027 1.93870 A51 1.87869 0.00000 0.00000 0.00041 0.00041 1.87910 A52 1.92713 0.00000 0.00000 -0.00014 -0.00014 1.92699 A53 1.90604 0.00000 0.00000 0.00016 0.00016 1.90620 A54 1.83856 0.00000 0.00000 -0.00009 -0.00009 1.83846 D1 2.17591 0.00000 0.00000 -0.00060 -0.00060 2.17530 D2 -1.88855 0.00000 0.00000 -0.00062 -0.00062 -1.88917 D3 0.15306 0.00000 0.00000 -0.00064 -0.00064 0.15242 D4 -2.17582 0.00000 0.00000 0.00071 0.00071 -2.17511 D5 1.88866 0.00000 0.00000 0.00072 0.00072 1.88938 D6 -0.15297 0.00000 0.00000 0.00073 0.00073 -0.15224 D7 -0.00022 0.00000 0.00000 0.00076 0.00076 0.00054 D8 -2.55518 0.00000 0.00000 0.00003 0.00003 -2.55516 D9 1.80821 -0.00001 0.00000 -0.00013 -0.00013 1.80808 D10 2.55512 -0.00001 0.00000 0.00088 0.00088 2.55601 D11 0.00016 0.00000 0.00000 0.00014 0.00014 0.00031 D12 -1.91963 -0.00001 0.00000 -0.00001 -0.00001 -1.91964 D13 -1.80835 0.00001 0.00000 0.00272 0.00272 -1.80562 D14 1.91988 0.00001 0.00000 0.00198 0.00198 1.92186 D15 0.00008 0.00000 0.00000 0.00183 0.00183 0.00191 D16 0.09660 0.00000 0.00000 -0.00055 -0.00055 0.09606 D17 2.77838 -0.00001 0.00000 -0.00046 -0.00046 2.77792 D18 -1.89165 0.00000 0.00000 -0.00086 -0.00086 -1.89250 D19 -0.99935 0.00000 0.00000 -0.00166 -0.00166 -1.00102 D20 -3.12899 0.00000 0.00000 -0.00149 -0.00149 -3.13048 D21 1.11675 0.00000 0.00000 -0.00128 -0.00128 1.11547 D22 1.00639 0.00000 0.00000 -0.00105 -0.00105 1.00534 D23 -1.12325 0.00000 0.00000 -0.00088 -0.00088 -1.12413 D24 3.12248 0.00000 0.00000 -0.00066 -0.00066 3.12182 D25 2.29489 0.00000 0.00000 0.00027 0.00027 2.29516 D26 -1.44363 -0.00001 0.00000 0.00103 0.00103 -1.44259 D27 -0.09686 0.00000 0.00000 0.00032 0.00032 -0.09654 D28 -2.77816 0.00000 0.00000 -0.00040 -0.00040 -2.77856 D29 1.89148 0.00000 0.00000 0.00084 0.00084 1.89232 D30 0.99919 0.00000 0.00000 -0.00130 -0.00130 0.99789 D31 3.12878 0.00000 0.00000 -0.00119 -0.00119 3.12758 D32 -1.11693 0.00000 0.00000 -0.00092 -0.00092 -1.11785 D33 -1.00658 0.00000 0.00000 -0.00147 -0.00147 -1.00805 D34 1.12301 0.00000 0.00000 -0.00137 -0.00137 1.12164 D35 -3.12270 0.00000 0.00000 -0.00110 -0.00110 -3.12380 D36 2.30976 0.00000 0.00000 -0.00123 -0.00123 2.30853 D37 1.13613 0.00001 0.00000 0.00008 0.00008 1.13620 D38 1.23849 0.00000 0.00000 0.00071 0.00071 1.23921 D39 2.95056 0.00000 0.00000 0.00016 0.00016 2.95072 D40 -0.61838 0.00000 0.00000 0.00051 0.00051 -0.61787 D41 -1.81422 0.00001 0.00000 0.00030 0.00030 -1.81392 D42 -1.71185 0.00000 0.00000 0.00093 0.00093 -1.71092 D43 0.00022 0.00000 0.00000 0.00038 0.00038 0.00060 D44 2.71446 0.00000 0.00000 0.00073 0.00073 2.71519 D45 -0.00002 0.00000 0.00000 0.00107 0.00107 0.00105 D46 -2.95183 0.00000 0.00000 0.00115 0.00115 -2.95068 D47 2.95180 0.00000 0.00000 0.00084 0.00084 2.95264 D48 -0.00001 0.00000 0.00000 0.00092 0.00092 0.00091 D49 -1.18877 0.00000 0.00000 -0.00320 -0.00320 -1.19197 D50 0.98593 0.00000 0.00000 -0.00363 -0.00363 0.98230 D51 2.99044 0.00000 0.00000 -0.00365 -0.00365 2.98679 D52 -1.62989 0.00000 0.00000 -0.00353 -0.00353 -1.63342 D53 0.54481 0.00000 0.00000 -0.00395 -0.00395 0.54086 D54 2.54932 0.00000 0.00000 -0.00397 -0.00397 2.54535 D55 0.58850 0.00000 0.00000 -0.00379 -0.00379 0.58472 D56 2.76320 0.00000 0.00000 -0.00421 -0.00421 2.75899 D57 -1.51547 0.00000 0.00000 -0.00424 -0.00423 -1.51970 D58 -2.96157 0.00000 0.00000 -0.00344 -0.00344 -2.96501 D59 -0.78687 0.00000 0.00000 -0.00386 -0.00386 -0.79073 D60 1.21765 0.00000 0.00000 -0.00389 -0.00389 1.21376 D61 -1.13621 0.00000 0.00000 -0.00047 -0.00047 -1.13668 D62 1.81413 0.00000 0.00000 -0.00056 -0.00056 1.81357 D63 -1.23837 0.00000 0.00000 0.00017 0.00017 -1.23821 D64 1.71197 0.00000 0.00000 0.00007 0.00007 1.71205 D65 -2.95089 0.00000 0.00000 0.00023 0.00023 -2.95066 D66 -0.00054 0.00000 0.00000 0.00014 0.00014 -0.00041 D67 0.61836 0.00000 0.00000 0.00046 0.00045 0.61881 D68 -2.71448 0.00000 0.00000 0.00036 0.00036 -2.71412 D69 -0.98555 0.00000 0.00000 -0.00399 -0.00399 -0.98954 D70 -2.99006 0.00000 0.00000 -0.00405 -0.00405 -2.99411 D71 1.18906 0.00000 0.00000 -0.00365 -0.00365 1.18541 D72 -0.54449 0.00000 0.00000 -0.00400 -0.00400 -0.54849 D73 -2.54901 0.00000 0.00000 -0.00405 -0.00405 -2.55306 D74 1.63012 0.00000 0.00000 -0.00366 -0.00366 1.62646 D75 -2.76295 0.00000 0.00000 -0.00406 -0.00406 -2.76701 D76 1.51572 0.00000 0.00000 -0.00411 -0.00411 1.51160 D77 -0.58834 0.00000 0.00000 -0.00372 -0.00372 -0.59206 D78 0.78743 0.00000 0.00000 -0.00390 -0.00390 0.78354 D79 -1.21708 0.00000 0.00000 -0.00395 -0.00395 -1.22103 D80 2.96204 0.00000 0.00000 -0.00356 -0.00356 2.95849 D81 -0.00010 0.00000 0.00000 0.00496 0.00496 0.00486 D82 -2.18126 0.00000 0.00000 0.00545 0.00545 -2.17580 D83 2.08816 0.00000 0.00000 0.00555 0.00555 2.09371 D84 2.18095 0.00000 0.00000 0.00534 0.00534 2.18629 D85 -0.00021 0.00000 0.00000 0.00583 0.00583 0.00562 D86 -2.01398 0.00000 0.00000 0.00593 0.00593 -2.00805 D87 -2.08847 0.00000 0.00000 0.00546 0.00546 -2.08301 D88 2.01355 0.00000 0.00000 0.00596 0.00596 2.01951 D89 -0.00022 0.00000 0.00000 0.00606 0.00606 0.00584 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.010424 0.001800 NO RMS Displacement 0.001980 0.001200 NO Predicted change in Energy=-1.148714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.406565 -0.033100 0.317517 2 6 0 0.612822 -0.687579 -0.973258 3 6 0 0.627363 0.711393 -0.944227 4 1 0 3.450685 -0.037095 -0.019457 5 1 0 0.275447 -1.383565 -1.717308 6 1 0 0.304446 1.444490 -1.658441 7 1 0 2.244735 -0.053807 1.403182 8 8 0 1.761695 1.149447 -0.227503 9 8 0 1.737265 -1.178427 -0.275474 10 6 0 -0.603169 -0.729699 1.437759 11 6 0 -1.004612 -1.352604 0.263736 12 6 0 -0.973390 1.359976 0.322620 13 6 0 -0.586308 0.677784 1.468183 14 1 0 -0.145459 -1.298106 2.242045 15 1 0 -0.863399 -2.425341 0.138316 16 1 0 -0.806758 2.433408 0.242830 17 1 0 -0.114824 1.199865 2.295558 18 6 0 -2.074659 0.806012 -0.549561 19 1 0 -2.014620 1.215632 -1.574786 20 1 0 -3.042114 1.171669 -0.142915 21 6 0 -2.090052 -0.736048 -0.586079 22 1 0 -2.031884 -1.097623 -1.629400 23 1 0 -3.066958 -1.101267 -0.202486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304768 0.000000 3 C 2.304739 1.399349 0.000000 4 H 1.097158 3.063712 3.063753 0.000000 5 H 3.241285 1.073233 2.260608 3.844193 0.000000 6 H 3.241386 2.260595 1.073224 3.844500 2.828816 7 H 1.097856 2.951657 2.951568 1.865073 3.922220 8 O 1.453039 2.291446 1.411486 2.074573 3.293114 9 O 1.453057 1.411455 2.291404 2.074606 2.063463 10 C 3.286136 2.700632 3.043815 4.363131 3.339754 11 C 3.657883 2.142079 2.895272 4.654077 2.358823 12 C 3.655787 2.896179 2.141955 4.652018 3.639769 13 C 3.284308 3.043480 2.700713 4.361358 3.890905 14 H 3.437568 3.359450 3.845473 4.431342 3.982579 15 H 4.055563 2.536660 3.637770 4.933552 2.413630 16 H 4.051504 3.637945 2.535970 4.929301 4.425222 17 H 3.433693 3.844096 3.359412 4.427439 4.788477 18 C 4.640830 3.103690 2.732332 5.614380 3.417730 19 H 4.968603 3.299621 2.762596 5.818757 3.467065 20 H 5.599246 4.183877 3.784047 6.605512 4.473716 21 C 4.640063 2.730894 3.099629 5.613320 2.700841 22 H 4.962210 2.755563 3.288404 5.811644 2.326643 23 H 5.600967 3.782328 4.181378 6.606484 3.680495 6 7 8 9 10 6 H 0.000000 7 H 3.922137 0.000000 8 O 2.063543 2.083335 0.000000 9 O 3.293214 2.083311 2.328497 0.000000 10 C 3.890671 2.927215 3.449184 2.934989 0.000000 11 C 3.637600 3.680145 3.762184 2.799817 1.388343 12 C 2.358943 3.677327 2.797794 3.761497 2.397361 13 C 3.340219 2.924767 2.934440 3.447442 1.407913 14 H 4.789367 2.822233 3.965655 3.145930 1.086030 15 H 4.423550 4.109083 4.450175 2.913670 2.152086 16 H 2.414035 4.104178 2.909763 4.448151 3.387411 17 H 3.983684 2.817011 3.144790 3.961908 2.167376 18 C 2.701372 4.817641 3.865137 4.306262 2.910864 19 H 2.331832 5.349942 4.010001 4.636418 3.853820 20 H 3.683845 5.642959 4.804605 5.327568 3.473064 21 C 3.411500 4.817987 4.303443 3.865298 2.511331 22 H 3.452770 5.345614 4.626649 4.005762 3.403537 23 H 4.468450 5.647073 5.327497 4.805397 2.983072 11 12 13 14 15 11 C 0.000000 12 C 2.713399 0.000000 13 C 2.397530 1.388356 0.000000 14 H 2.157503 3.381577 2.167338 0.000000 15 H 1.089237 3.791397 3.387435 2.492343 0.000000 16 H 3.791236 1.089215 2.152279 4.284668 4.860204 17 H 3.381586 2.157604 1.086008 2.498732 4.284411 18 C 2.542848 1.510089 2.510563 3.992767 3.518803 19 H 3.316039 2.169135 3.404265 4.937696 4.185297 20 H 3.269362 2.128802 2.978345 4.492041 4.214780 21 C 1.510135 2.542830 2.912072 3.477878 2.209782 22 H 2.168933 3.312188 3.851855 4.311251 2.500603 23 H 2.129273 3.273604 3.479912 3.814398 2.593259 16 17 18 19 20 16 H 0.000000 17 H 2.492809 0.000000 18 C 2.209949 3.477179 0.000000 19 H 2.499127 4.311500 1.105658 0.000000 20 H 2.595689 3.809983 1.111321 1.762933 0.000000 21 C 3.518436 3.994136 1.542570 2.189129 2.177659 22 H 4.180235 4.935471 2.188998 2.313964 2.894804 23 H 4.219092 4.500059 2.177805 2.891132 2.273852 21 22 23 21 C 0.000000 22 H 1.105730 0.000000 23 H 1.111248 1.762803 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.404747 0.001237 0.327747 2 6 0 0.623059 -0.701058 -0.954565 3 6 0 0.622167 0.698289 -0.956133 4 1 0 3.450086 0.001395 -0.005453 5 1 0 0.296077 -1.416826 -1.684352 6 1 0 0.293877 1.411988 -1.687344 7 1 0 2.239148 0.002487 1.413041 8 8 0 1.748978 1.164398 -0.245267 9 8 0 1.750228 -1.164097 -0.242321 10 6 0 -0.601290 -0.703866 1.452585 11 6 0 -0.991548 -1.356682 0.291110 12 6 0 -0.990261 1.356716 0.290672 13 6 0 -0.599961 0.704047 1.452231 14 1 0 -0.140353 -1.249468 2.270703 15 1 0 -0.838130 -2.430282 0.189705 16 1 0 -0.835105 2.429920 0.187964 17 1 0 -0.137281 1.249263 2.269594 18 6 0 -2.082168 0.771699 -0.572962 19 1 0 -2.022836 1.159442 -1.606700 20 1 0 -3.055065 1.135462 -0.177763 21 6 0 -2.080533 -0.770868 -0.575747 22 1 0 -2.014556 -1.154504 -1.610692 23 1 0 -3.054788 -1.138368 -0.187620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536394 1.0811449 0.9939702 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 382.1288228514 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000243 0.000013 -0.000064 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615329826502E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 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 -0.000009599 0.000001755 0.000013050 2 6 0.000005008 0.000026555 -0.000039720 3 6 -0.000007685 0.000023149 -0.000010805 4 1 -0.000000153 -0.000001087 0.000000841 5 1 0.000016612 -0.000006217 -0.000011606 6 1 0.000009634 -0.000004042 -0.000016740 7 1 -0.000002491 -0.000000309 0.000001546 8 8 -0.000011972 0.000004596 -0.000008742 9 8 -0.000045085 -0.000014328 0.000004873 10 6 -0.000006768 -0.000038596 0.000013214 11 6 -0.000000156 -0.000002863 0.000026558 12 6 0.000001734 -0.000007526 0.000020479 13 6 0.000000235 0.000025883 0.000010211 14 1 0.000002758 -0.000000540 -0.000002344 15 1 0.000003367 0.000001168 -0.000003052 16 1 -0.000001021 -0.000001601 0.000007447 17 1 -0.000002210 0.000000800 0.000001243 18 6 0.000015000 -0.000008285 -0.000002874 19 1 0.000014422 -0.000008879 -0.000002351 20 1 -0.000001493 0.000007720 -0.000012890 21 6 0.000029037 0.000004188 -0.000007760 22 1 -0.000015990 -0.000007527 0.000001548 23 1 0.000006815 0.000005988 0.000017873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045085 RMS 0.000013660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038200 RMS 0.000008725 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06344 0.00112 0.00179 0.00412 0.00559 Eigenvalues --- 0.00856 0.00894 0.01003 0.01340 0.01432 Eigenvalues --- 0.01682 0.01752 0.01986 0.02137 0.02293 Eigenvalues --- 0.02592 0.02604 0.02797 0.02955 0.03067 Eigenvalues --- 0.04011 0.04878 0.05232 0.05289 0.05692 Eigenvalues --- 0.05770 0.06120 0.06378 0.06749 0.07107 Eigenvalues --- 0.07494 0.08540 0.08928 0.09078 0.10203 Eigenvalues --- 0.10404 0.10424 0.11458 0.13939 0.19899 Eigenvalues --- 0.21982 0.22933 0.23933 0.24161 0.24821 Eigenvalues --- 0.25112 0.25138 0.25175 0.25689 0.26415 Eigenvalues --- 0.26992 0.27611 0.28140 0.30779 0.32090 Eigenvalues --- 0.32735 0.34465 0.36208 0.37068 0.42181 Eigenvalues --- 0.54289 0.55086 0.61592 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 0.49285 0.46593 -0.22505 0.21642 -0.21041 D13 A17 D17 D28 D25 1 0.19882 0.17726 0.16975 -0.16681 -0.15565 RFO step: Lambda0=1.090990631D-10 Lambda=-9.42547245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180701 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07331 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74584 0.00001 0.00000 0.00002 0.00002 2.74587 R4 2.74588 0.00001 0.00000 0.00004 0.00004 2.74592 R5 2.64439 0.00000 0.00000 0.00001 0.00001 2.64440 R6 2.02812 0.00000 0.00000 -0.00001 -0.00001 2.02810 R7 2.66726 -0.00003 0.00000 -0.00005 -0.00005 2.66722 R8 4.04794 -0.00001 0.00000 0.00040 0.00040 4.04834 R9 2.02810 -0.00001 0.00000 0.00005 0.00005 2.02815 R10 2.66732 -0.00002 0.00000 0.00000 0.00000 2.66732 R11 4.04771 -0.00001 0.00000 -0.00038 -0.00038 4.04733 R12 4.45753 0.00001 0.00000 0.00129 0.00130 4.45882 R13 4.45776 0.00001 0.00000 0.00119 0.00119 4.45895 R14 4.56187 0.00001 0.00000 0.00107 0.00107 4.56293 R15 2.62359 0.00000 0.00000 -0.00003 -0.00003 2.62356 R16 2.66057 0.00003 0.00000 0.00005 0.00005 2.66062 R17 2.05230 0.00000 0.00000 -0.00002 -0.00002 2.05228 R18 2.05836 0.00000 0.00000 -0.00004 -0.00004 2.05832 R19 2.85374 -0.00002 0.00000 -0.00008 -0.00008 2.85366 R20 2.62361 0.00001 0.00000 0.00001 0.00001 2.62362 R21 2.05832 0.00000 0.00000 0.00003 0.00003 2.05835 R22 2.85366 -0.00001 0.00000 0.00004 0.00004 2.85370 R23 2.05226 0.00000 0.00000 0.00001 0.00001 2.05226 R24 2.08939 0.00000 0.00000 0.00006 0.00006 2.08945 R25 2.10009 0.00000 0.00000 -0.00006 -0.00006 2.10003 R26 2.91503 -0.00001 0.00000 -0.00001 -0.00001 2.91502 R27 2.08953 0.00000 0.00000 -0.00007 -0.00007 2.08946 R28 2.09996 0.00000 0.00000 0.00008 0.00008 2.10003 A1 2.03078 0.00000 0.00000 0.00001 0.00001 2.03079 A2 1.88611 0.00000 0.00000 0.00001 0.00001 1.88612 A3 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88612 A4 1.89743 0.00000 0.00000 0.00001 0.00001 1.89744 A5 1.89737 0.00000 0.00000 0.00002 0.00002 1.89739 A6 1.85875 0.00001 0.00000 -0.00003 -0.00003 1.85872 A7 2.29959 0.00001 0.00000 0.00002 0.00002 2.29961 A8 1.90618 0.00001 0.00000 0.00004 0.00004 1.90622 A9 1.88204 0.00001 0.00000 0.00041 0.00041 1.88244 A10 1.94728 -0.00001 0.00000 0.00007 0.00007 1.94734 A11 1.78041 -0.00004 0.00000 -0.00144 -0.00144 1.77897 A12 2.29958 0.00000 0.00000 -0.00021 -0.00021 2.29937 A13 1.90620 0.00000 0.00000 -0.00005 -0.00005 1.90616 A14 1.88307 0.00000 0.00000 -0.00042 -0.00042 1.88265 A15 1.94736 0.00000 0.00000 -0.00012 -0.00012 1.94724 A16 1.77858 -0.00002 0.00000 0.00031 0.00031 1.77889 A17 1.46479 -0.00001 0.00000 -0.00038 -0.00038 1.46441 A18 1.86978 -0.00001 0.00000 -0.00001 -0.00001 1.86977 A19 1.86983 -0.00001 0.00000 -0.00005 -0.00005 1.86977 A20 2.06039 -0.00001 0.00000 -0.00012 -0.00012 2.06027 A21 2.10981 0.00000 0.00000 0.00010 0.00010 2.10991 A22 2.09690 0.00001 0.00000 0.00005 0.00005 2.09696 A23 1.70188 0.00001 0.00000 0.00026 0.00026 1.70214 A24 1.71264 0.00000 0.00000 -0.00032 -0.00032 1.71232 A25 1.66193 -0.00002 0.00000 0.00029 0.00029 1.66222 A26 2.16418 0.00001 0.00000 0.00024 0.00024 2.16442 A27 1.38983 0.00000 0.00000 0.00013 0.00013 1.38996 A28 1.49352 -0.00001 0.00000 -0.00003 -0.00003 1.49348 A29 2.09642 0.00000 0.00000 0.00015 0.00015 2.09657 A30 2.09500 0.00000 0.00000 -0.00045 -0.00045 2.09454 A31 2.01582 0.00000 0.00000 0.00020 0.00021 2.01603 A32 1.70204 0.00001 0.00000 0.00036 0.00036 1.70240 A33 1.71202 0.00000 0.00000 0.00033 0.00033 1.71235 A34 1.66326 -0.00001 0.00000 -0.00089 -0.00090 1.66236 A35 2.16460 0.00001 0.00000 0.00013 0.00013 2.16473 A36 1.49386 -0.00001 0.00000 -0.00039 -0.00039 1.49347 A37 2.09675 0.00000 0.00000 -0.00025 -0.00025 2.09650 A38 2.09398 0.00000 0.00000 0.00046 0.00046 2.09444 A39 2.01616 0.00000 0.00000 -0.00014 -0.00013 2.01602 A40 2.06014 0.00000 0.00000 0.00010 0.00009 2.06024 A41 2.09699 0.00000 0.00000 -0.00001 -0.00001 2.09698 A42 2.10999 0.00000 0.00000 -0.00008 -0.00008 2.10991 A43 1.93911 0.00000 0.00000 -0.00016 -0.00016 1.93895 A44 1.87845 0.00000 0.00000 0.00027 0.00028 1.87873 A45 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A46 1.83866 0.00000 0.00000 -0.00010 -0.00010 1.83856 A47 1.92724 0.00000 0.00000 -0.00011 -0.00011 1.92714 A48 1.90593 0.00000 0.00000 0.00012 0.00012 1.90605 A49 1.96888 0.00001 0.00000 0.00003 0.00002 1.96890 A50 1.93870 0.00000 0.00000 0.00023 0.00023 1.93893 A51 1.87910 -0.00001 0.00000 -0.00035 -0.00035 1.87875 A52 1.92699 0.00000 0.00000 0.00014 0.00014 1.92713 A53 1.90620 0.00000 0.00000 -0.00015 -0.00015 1.90605 A54 1.83846 0.00000 0.00000 0.00009 0.00009 1.83855 D1 2.17530 0.00000 0.00000 0.00049 0.00049 2.17580 D2 -1.88917 0.00000 0.00000 0.00051 0.00051 -1.88865 D3 0.15242 0.00000 0.00000 0.00053 0.00053 0.15295 D4 -2.17511 0.00000 0.00000 -0.00057 -0.00057 -2.17568 D5 1.88938 0.00000 0.00000 -0.00058 -0.00058 1.88880 D6 -0.15224 0.00000 0.00000 -0.00058 -0.00058 -0.15283 D7 0.00054 0.00000 0.00000 -0.00119 -0.00119 -0.00065 D8 -2.55516 0.00000 0.00000 -0.00040 -0.00040 -2.55555 D9 1.80808 0.00002 0.00000 -0.00053 -0.00053 1.80755 D10 2.55601 0.00001 0.00000 -0.00090 -0.00090 2.55511 D11 0.00031 0.00001 0.00000 -0.00011 -0.00011 0.00020 D12 -1.91964 0.00003 0.00000 -0.00024 -0.00024 -1.91988 D13 -1.80562 -0.00002 0.00000 -0.00235 -0.00235 -1.80797 D14 1.92186 -0.00003 0.00000 -0.00155 -0.00155 1.92031 D15 0.00191 -0.00001 0.00000 -0.00169 -0.00169 0.00023 D16 0.09606 -0.00001 0.00000 0.00043 0.00043 0.09649 D17 2.77792 0.00001 0.00000 0.00065 0.00065 2.77857 D18 -1.89250 0.00000 0.00000 0.00064 0.00064 -1.89186 D19 -1.00102 0.00000 0.00000 0.00149 0.00149 -0.99952 D20 -3.13048 0.00000 0.00000 0.00135 0.00135 -3.12913 D21 1.11547 0.00000 0.00000 0.00114 0.00114 1.11660 D22 1.00534 0.00000 0.00000 0.00105 0.00105 1.00639 D23 -1.12413 0.00000 0.00000 0.00090 0.00090 -1.12322 D24 3.12182 0.00000 0.00000 0.00069 0.00069 3.12251 D25 2.29516 0.00001 0.00000 -0.00032 -0.00032 2.29485 D26 -1.44259 0.00001 0.00000 -0.00110 -0.00110 -1.44370 D27 -0.09654 -0.00001 0.00000 -0.00027 -0.00027 -0.09681 D28 -2.77856 -0.00001 0.00000 0.00039 0.00039 -2.77817 D29 1.89232 -0.00002 0.00000 -0.00061 -0.00061 1.89171 D30 0.99789 0.00000 0.00000 0.00124 0.00124 0.99913 D31 3.12758 0.00000 0.00000 0.00115 0.00115 3.12874 D32 -1.11785 0.00000 0.00000 0.00089 0.00089 -1.11697 D33 -1.00805 0.00001 0.00000 0.00131 0.00131 -1.00675 D34 1.12164 0.00001 0.00000 0.00122 0.00122 1.12286 D35 -3.12380 0.00001 0.00000 0.00096 0.00096 -3.12284 D36 2.30853 0.00000 0.00000 0.00122 0.00122 2.30975 D37 1.13620 -0.00001 0.00000 0.00002 0.00002 1.13622 D38 1.23921 0.00000 0.00000 -0.00062 -0.00062 1.23858 D39 2.95072 0.00000 0.00000 -0.00016 -0.00016 2.95056 D40 -0.61787 0.00001 0.00000 -0.00037 -0.00037 -0.61824 D41 -1.81392 -0.00001 0.00000 -0.00015 -0.00015 -1.81407 D42 -1.71092 0.00000 0.00000 -0.00079 -0.00079 -1.71171 D43 0.00060 0.00000 0.00000 -0.00033 -0.00033 0.00027 D44 2.71519 0.00001 0.00000 -0.00054 -0.00054 2.71466 D45 0.00105 0.00000 0.00000 -0.00113 -0.00113 -0.00008 D46 -2.95068 0.00000 0.00000 -0.00112 -0.00112 -2.95180 D47 2.95264 0.00000 0.00000 -0.00096 -0.00096 2.95169 D48 0.00091 0.00000 0.00000 -0.00096 -0.00096 -0.00004 D49 -1.19197 0.00000 0.00000 0.00308 0.00308 -1.18889 D50 0.98230 0.00000 0.00000 0.00347 0.00347 0.98577 D51 2.98679 0.00000 0.00000 0.00349 0.00349 2.99029 D52 -1.63342 0.00000 0.00000 0.00335 0.00335 -1.63006 D53 0.54086 0.00000 0.00000 0.00374 0.00374 0.54459 D54 2.54535 0.00000 0.00000 0.00376 0.00376 2.54911 D55 0.58472 0.00000 0.00000 0.00347 0.00347 0.58818 D56 2.75899 0.00001 0.00000 0.00385 0.00385 2.76284 D57 -1.51970 0.00000 0.00000 0.00388 0.00388 -1.51583 D58 -2.96501 0.00001 0.00000 0.00326 0.00326 -2.96174 D59 -0.79073 0.00001 0.00000 0.00365 0.00365 -0.78709 D60 1.21376 0.00001 0.00000 0.00367 0.00367 1.21743 D61 -1.13668 0.00001 0.00000 0.00040 0.00040 -1.13629 D62 1.81357 0.00000 0.00000 0.00040 0.00040 1.81397 D63 -1.23821 0.00000 0.00000 -0.00026 -0.00026 -1.23847 D64 1.71205 0.00000 0.00000 -0.00026 -0.00026 1.71179 D65 -2.95066 0.00000 0.00000 -0.00016 -0.00016 -2.95082 D66 -0.00041 0.00000 0.00000 -0.00015 -0.00015 -0.00056 D67 0.61881 0.00000 0.00000 -0.00033 -0.00033 0.61849 D68 -2.71412 0.00000 0.00000 -0.00032 -0.00032 -2.71444 D69 -0.98954 0.00001 0.00000 0.00367 0.00367 -0.98587 D70 -2.99411 0.00001 0.00000 0.00372 0.00372 -2.99039 D71 1.18541 0.00001 0.00000 0.00340 0.00340 1.18881 D72 -0.54849 0.00001 0.00000 0.00374 0.00374 -0.54474 D73 -2.55306 0.00001 0.00000 0.00379 0.00379 -2.54927 D74 1.62646 0.00001 0.00000 0.00347 0.00347 1.62993 D75 -2.76701 0.00000 0.00000 0.00369 0.00369 -2.76332 D76 1.51160 0.00000 0.00000 0.00374 0.00374 1.51534 D77 -0.59206 0.00000 0.00000 0.00342 0.00342 -0.58864 D78 0.78354 0.00000 0.00000 0.00357 0.00357 0.78710 D79 -1.22103 0.00000 0.00000 0.00361 0.00361 -1.21742 D80 2.95849 0.00000 0.00000 0.00329 0.00329 2.96178 D81 0.00486 0.00000 0.00000 -0.00459 -0.00459 0.00027 D82 -2.17580 -0.00001 0.00000 -0.00502 -0.00502 -2.18083 D83 2.09371 -0.00001 0.00000 -0.00512 -0.00512 2.08859 D84 2.18629 0.00000 0.00000 -0.00490 -0.00490 2.18139 D85 0.00562 -0.00001 0.00000 -0.00533 -0.00533 0.00029 D86 -2.00805 -0.00001 0.00000 -0.00542 -0.00543 -2.01347 D87 -2.08301 0.00000 0.00000 -0.00501 -0.00501 -2.08801 D88 2.01951 -0.00001 0.00000 -0.00544 -0.00544 2.01407 D89 0.00584 -0.00001 0.00000 -0.00554 -0.00554 0.00031 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-4.712185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405733 -0.033808 0.317760 2 6 0 0.612364 -0.686138 -0.974530 3 6 0 0.627459 0.712805 -0.944038 4 1 0 3.450113 -0.037873 -0.018384 5 1 0 0.274654 -1.381224 -1.719260 6 1 0 0.305562 1.446630 -1.658006 7 1 0 2.243022 -0.055636 1.403274 8 8 0 1.761765 1.149595 -0.226503 9 8 0 1.736433 -1.178211 -0.277058 10 6 0 -0.602180 -0.729885 1.437697 11 6 0 -1.003729 -1.352766 0.263718 12 6 0 -0.973664 1.359812 0.322811 13 6 0 -0.586617 0.677636 1.468401 14 1 0 -0.143637 -1.298071 2.241650 15 1 0 -0.861562 -2.425284 0.137665 16 1 0 -0.807951 2.433454 0.243721 17 1 0 -0.116061 1.199975 2.296145 18 6 0 -2.073619 0.805442 -0.550807 19 1 0 -2.010568 1.213035 -1.576693 20 1 0 -3.041674 1.172979 -0.147388 21 6 0 -2.090567 -0.736658 -0.584563 22 1 0 -2.035686 -1.100259 -1.627319 23 1 0 -3.066776 -1.100136 -0.197445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304717 0.000000 3 C 2.304739 1.399356 0.000000 4 H 1.097151 3.063868 3.063941 0.000000 5 H 3.241369 1.073226 2.260619 3.844621 0.000000 6 H 3.241305 2.260523 1.073250 3.844517 2.828685 7 H 1.097858 2.951361 2.951342 1.865073 3.921973 8 O 1.453052 2.291415 1.411486 2.074588 3.293155 9 O 1.453076 1.411430 2.291425 2.074605 2.063482 10 C 3.284254 2.701086 3.044015 4.361208 3.340578 11 C 3.656091 2.142290 2.895864 4.652444 2.359508 12 C 3.655479 2.895598 2.141756 4.651854 3.638905 13 C 3.283943 3.043903 2.700940 4.360926 3.891256 14 H 3.434967 3.360031 3.845363 4.428419 3.983803 15 H 4.053000 2.536545 3.637975 4.930986 2.414378 16 H 4.052237 3.637758 2.536100 4.930240 4.424601 17 H 3.434483 3.845171 3.359902 4.427969 4.789439 18 C 4.639325 3.101427 2.731123 5.613045 3.414846 19 H 4.964603 3.293817 2.758562 5.814821 3.460165 20 H 5.598834 4.182400 3.782717 6.605006 4.471327 21 C 4.639493 2.731384 3.101262 5.613198 2.701346 22 H 4.964559 2.758586 3.293389 5.814751 2.329177 23 H 5.599183 3.783032 4.182287 6.605325 3.682403 6 7 8 9 10 6 H 0.000000 7 H 3.921987 0.000000 8 O 2.063482 2.083354 0.000000 9 O 3.293053 2.083344 2.328494 0.000000 10 C 3.891604 2.924204 3.448223 2.934363 0.000000 11 C 3.639214 3.677299 3.761660 2.798463 1.388326 12 C 2.359574 3.676678 2.797948 3.761121 2.397458 13 C 3.340921 2.923830 2.934339 3.447804 1.407942 14 H 4.789830 2.818272 3.964014 3.145300 1.086019 15 H 4.424740 4.105538 4.449070 2.911488 2.152148 16 H 2.414601 4.104700 2.910815 4.448508 3.387423 17 H 3.984208 2.817631 3.145238 3.963442 2.167396 18 C 2.701390 4.815940 3.864426 4.304220 2.911445 19 H 2.329299 5.346284 4.007185 4.631104 3.852926 20 H 3.682504 5.642877 4.804148 5.326839 3.476280 21 C 3.414741 4.816147 4.304256 3.864641 2.510951 22 H 3.459628 5.346314 4.630849 4.007264 3.403886 23 H 4.471232 5.643336 5.327002 4.804503 2.980773 11 12 13 14 15 11 C 0.000000 12 C 2.713387 0.000000 13 C 2.397451 1.388361 0.000000 14 H 2.157536 3.381601 2.167386 0.000000 15 H 1.089218 3.791278 3.387413 2.492544 0.000000 16 H 3.791330 1.089231 2.152145 4.284543 4.860191 17 H 3.381597 2.157563 1.086012 2.498793 4.284543 18 C 2.542828 1.510111 2.510918 3.993421 3.518616 19 H 3.314237 2.169061 3.403951 4.936681 4.182894 20 H 3.271332 2.129004 2.980511 4.495799 4.216828 21 C 1.510094 2.542830 2.911486 3.477527 2.209869 22 H 2.169035 3.314037 3.852816 4.311368 2.499885 23 H 2.129004 3.271563 3.476594 3.812231 2.594472 16 17 18 19 20 16 H 0.000000 17 H 2.492514 0.000000 18 C 2.209890 3.477474 0.000000 19 H 2.499923 4.311404 1.105689 0.000000 20 H 2.594471 3.811928 1.111288 1.762866 0.000000 21 C 3.518632 3.993457 1.542563 2.189069 2.177715 22 H 4.182732 4.936558 2.189066 2.313984 2.893064 23 H 4.217010 4.496134 2.177717 2.892864 2.273805 21 22 23 21 C 0.000000 22 H 1.105693 0.000000 23 H 1.111288 1.762863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533375 1.0814301 0.9942902 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 382.1413706730 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000005 0.000077 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.615377015225E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 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 0.000000098 0.000000099 0.000000000 2 6 -0.000008358 -0.000013865 0.000003356 3 6 0.000005163 0.000015069 -0.000002687 4 1 -0.000000324 0.000000053 -0.000001083 5 1 -0.000000836 -0.000000393 -0.000000944 6 1 -0.000007331 0.000002363 0.000007052 7 1 0.000000956 -0.000000064 0.000000233 8 8 -0.000003724 0.000000282 0.000003637 9 8 -0.000002900 -0.000001465 0.000003527 10 6 0.000001664 0.000008993 0.000015102 11 6 0.000005227 -0.000002796 -0.000018294 12 6 0.000001515 0.000001837 -0.000013270 13 6 0.000000668 -0.000007871 0.000010212 14 1 0.000001678 0.000000409 -0.000000437 15 1 -0.000000148 -0.000000492 -0.000000320 16 1 0.000003201 -0.000001536 -0.000005278 17 1 0.000002009 -0.000000496 -0.000000651 18 6 0.000000451 -0.000000854 0.000000366 19 1 0.000000345 -0.000000198 -0.000000032 20 1 -0.000000170 0.000000289 -0.000000491 21 6 0.000001015 0.000000778 -0.000000089 22 1 -0.000000213 -0.000000078 0.000000073 23 1 0.000000016 -0.000000064 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018294 RMS 0.000005078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014673 RMS 0.000002018 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06291 0.00109 0.00201 0.00399 0.00555 Eigenvalues --- 0.00868 0.00884 0.01002 0.01338 0.01426 Eigenvalues --- 0.01645 0.01738 0.01978 0.02136 0.02230 Eigenvalues --- 0.02604 0.02660 0.02828 0.02955 0.03065 Eigenvalues --- 0.04015 0.04923 0.05232 0.05287 0.05694 Eigenvalues --- 0.05753 0.06120 0.06378 0.06749 0.07107 Eigenvalues --- 0.07491 0.08540 0.08927 0.09079 0.10203 Eigenvalues --- 0.10403 0.10424 0.11458 0.13940 0.19898 Eigenvalues --- 0.21980 0.22933 0.23933 0.24162 0.24821 Eigenvalues --- 0.25112 0.25138 0.25175 0.25689 0.26415 Eigenvalues --- 0.26992 0.27611 0.28140 0.30780 0.32084 Eigenvalues --- 0.32735 0.34465 0.36186 0.37071 0.42181 Eigenvalues --- 0.54288 0.55079 0.61549 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D10 D9 1 0.49218 0.47057 -0.22030 0.21909 -0.20245 D13 A17 D28 D17 D25 1 0.20011 0.17492 -0.16768 0.16677 -0.15491 RFO step: Lambda0=1.607600976D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74587 0.00000 0.00000 0.00001 0.00001 2.74588 R4 2.74592 0.00000 0.00000 -0.00001 -0.00001 2.74591 R5 2.64440 0.00001 0.00000 0.00000 0.00000 2.64440 R6 2.02810 0.00000 0.00000 0.00001 0.00001 2.02811 R7 2.66722 0.00000 0.00000 0.00002 0.00002 2.66724 R8 4.04834 -0.00001 0.00000 -0.00021 -0.00021 4.04813 R9 2.02815 0.00000 0.00000 -0.00001 -0.00001 2.02814 R10 2.66732 0.00000 0.00000 -0.00003 -0.00003 2.66730 R11 4.04733 -0.00001 0.00000 0.00021 0.00021 4.04754 R12 4.45882 0.00000 0.00000 0.00002 0.00002 4.45885 R13 4.45895 0.00000 0.00000 -0.00010 -0.00010 4.45885 R14 4.56293 0.00000 0.00000 -0.00026 -0.00026 4.56268 R15 2.62356 0.00001 0.00000 0.00002 0.00002 2.62357 R16 2.66062 0.00000 0.00000 0.00001 0.00001 2.66063 R17 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R18 2.05832 0.00000 0.00000 0.00000 0.00000 2.05833 R19 2.85366 0.00000 0.00000 0.00000 0.00000 2.85367 R20 2.62362 0.00001 0.00000 -0.00001 -0.00001 2.62361 R21 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05834 R22 2.85370 0.00000 0.00000 -0.00001 -0.00001 2.85369 R23 2.05226 0.00000 0.00000 0.00000 0.00000 2.05227 R24 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R25 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R26 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R27 2.08946 0.00000 0.00000 0.00000 0.00000 2.08946 R28 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A3 1.88612 0.00000 0.00000 0.00000 0.00000 1.88612 A4 1.89744 0.00000 0.00000 -0.00001 -0.00001 1.89743 A5 1.89739 0.00000 0.00000 0.00001 0.00001 1.89740 A6 1.85872 0.00000 0.00000 0.00001 0.00001 1.85872 A7 2.29961 0.00000 0.00000 -0.00003 -0.00003 2.29958 A8 1.90622 0.00000 0.00000 -0.00001 -0.00001 1.90621 A9 1.88244 0.00000 0.00000 0.00004 0.00004 1.88248 A10 1.94734 0.00000 0.00000 -0.00001 -0.00001 1.94733 A11 1.77897 0.00000 0.00000 -0.00007 -0.00007 1.77890 A12 2.29937 0.00000 0.00000 0.00007 0.00007 2.29944 A13 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A14 1.88265 0.00000 0.00000 -0.00004 -0.00004 1.88261 A15 1.94724 0.00000 0.00000 0.00004 0.00004 1.94728 A16 1.77889 0.00000 0.00000 -0.00002 -0.00002 1.77887 A17 1.46441 0.00000 0.00000 0.00017 0.00017 1.46458 A18 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A19 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A20 2.06027 0.00000 0.00000 -0.00001 -0.00001 2.06026 A21 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A22 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A23 1.70214 0.00000 0.00000 0.00008 0.00008 1.70221 A24 1.71232 0.00000 0.00000 -0.00002 -0.00002 1.71230 A25 1.66222 0.00000 0.00000 0.00001 0.00001 1.66222 A26 2.16442 0.00000 0.00000 0.00009 0.00009 2.16451 A27 1.38996 0.00000 0.00000 0.00001 0.00001 1.38997 A28 1.49348 0.00000 0.00000 -0.00003 -0.00003 1.49346 A29 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A30 2.09454 0.00000 0.00000 -0.00002 -0.00002 2.09453 A31 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A32 1.70240 0.00000 0.00000 -0.00004 -0.00004 1.70236 A33 1.71235 0.00000 0.00000 -0.00005 -0.00005 1.71230 A34 1.66236 0.00000 0.00000 -0.00002 -0.00002 1.66234 A35 2.16473 0.00000 0.00000 -0.00005 -0.00005 2.16469 A36 1.49347 0.00000 0.00000 0.00002 0.00002 1.49349 A37 2.09650 0.00000 0.00000 0.00002 0.00002 2.09653 A38 2.09444 0.00000 0.00000 0.00002 0.00002 2.09445 A39 2.01602 0.00000 0.00000 0.00001 0.00001 2.01603 A40 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A41 2.09698 0.00000 0.00000 -0.00001 -0.00001 2.09697 A42 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A43 1.93895 0.00000 0.00000 0.00000 0.00000 1.93895 A44 1.87873 0.00000 0.00000 0.00000 0.00000 1.87872 A45 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A46 1.83856 0.00000 0.00000 0.00000 0.00000 1.83856 A47 1.92714 0.00000 0.00000 0.00000 0.00000 1.92714 A48 1.90605 0.00000 0.00000 0.00000 0.00000 1.90604 A49 1.96890 0.00000 0.00000 0.00000 0.00000 1.96890 A50 1.93893 0.00000 0.00000 0.00000 0.00000 1.93894 A51 1.87875 0.00000 0.00000 0.00000 0.00000 1.87874 A52 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A53 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A54 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 D1 2.17580 0.00000 0.00000 -0.00010 -0.00010 2.17570 D2 -1.88865 0.00000 0.00000 -0.00010 -0.00010 -1.88876 D3 0.15295 0.00000 0.00000 -0.00010 -0.00010 0.15285 D4 -2.17568 0.00000 0.00000 0.00005 0.00005 -2.17563 D5 1.88880 0.00000 0.00000 0.00004 0.00004 1.88884 D6 -0.15283 0.00000 0.00000 0.00005 0.00005 -0.15278 D7 -0.00065 0.00000 0.00000 0.00030 0.00030 -0.00035 D8 -2.55555 0.00000 0.00000 0.00003 0.00003 -2.55552 D9 1.80755 0.00000 0.00000 0.00007 0.00007 1.80762 D10 2.55511 0.00000 0.00000 0.00018 0.00018 2.55529 D11 0.00020 0.00000 0.00000 -0.00008 -0.00008 0.00012 D12 -1.91988 0.00000 0.00000 -0.00004 -0.00004 -1.91992 D13 -1.80797 0.00000 0.00000 0.00011 0.00011 -1.80786 D14 1.92031 0.00000 0.00000 -0.00015 -0.00015 1.92016 D15 0.00023 0.00000 0.00000 -0.00011 -0.00011 0.00011 D16 0.09649 0.00000 0.00000 0.00002 0.00002 0.09651 D17 2.77857 0.00000 0.00000 -0.00008 -0.00008 2.77849 D18 -1.89186 0.00000 0.00000 0.00001 0.00001 -1.89185 D19 -0.99952 0.00000 0.00000 0.00010 0.00010 -0.99942 D20 -3.12913 0.00000 0.00000 0.00010 0.00010 -3.12903 D21 1.11660 0.00000 0.00000 0.00010 0.00010 1.11670 D22 1.00639 0.00000 0.00000 0.00007 0.00007 1.00646 D23 -1.12322 0.00000 0.00000 0.00007 0.00007 -1.12315 D24 3.12251 0.00000 0.00000 0.00007 0.00007 3.12258 D25 2.29485 0.00000 0.00000 -0.00020 -0.00020 2.29465 D26 -1.44370 0.00000 0.00000 0.00007 0.00007 -1.44363 D27 -0.09681 0.00000 0.00000 0.00011 0.00011 -0.09670 D28 -2.77817 0.00000 0.00000 -0.00011 -0.00011 -2.77828 D29 1.89171 0.00000 0.00000 0.00006 0.00006 1.89177 D30 0.99913 0.00000 0.00000 0.00010 0.00010 0.99923 D31 3.12874 0.00000 0.00000 0.00010 0.00010 3.12883 D32 -1.11697 0.00000 0.00000 0.00009 0.00009 -1.11688 D33 -1.00675 0.00000 0.00000 0.00010 0.00010 -1.00664 D34 1.12286 0.00000 0.00000 0.00011 0.00011 1.12297 D35 -3.12284 0.00000 0.00000 0.00010 0.00010 -3.12274 D36 2.30975 0.00000 0.00000 0.00008 0.00008 2.30983 D37 1.13622 0.00000 0.00000 0.00000 0.00000 1.13622 D38 1.23858 0.00000 0.00000 -0.00004 -0.00004 1.23854 D39 2.95056 0.00000 0.00000 0.00002 0.00002 2.95058 D40 -0.61824 0.00000 0.00000 -0.00006 -0.00006 -0.61830 D41 -1.81407 0.00000 0.00000 0.00003 0.00003 -1.81403 D42 -1.71171 0.00000 0.00000 0.00000 0.00000 -1.71171 D43 0.00027 0.00000 0.00000 0.00006 0.00006 0.00033 D44 2.71466 0.00000 0.00000 -0.00002 -0.00002 2.71464 D45 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D46 -2.95180 0.00000 0.00000 0.00007 0.00007 -2.95174 D47 2.95169 0.00000 0.00000 0.00000 0.00000 2.95169 D48 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D49 -1.18889 0.00000 0.00000 -0.00002 -0.00002 -1.18891 D50 0.98577 0.00000 0.00000 -0.00002 -0.00002 0.98575 D51 2.99029 0.00000 0.00000 -0.00002 -0.00002 2.99027 D52 -1.63006 0.00000 0.00000 -0.00001 -0.00001 -1.63008 D53 0.54459 0.00000 0.00000 -0.00001 -0.00001 0.54459 D54 2.54911 0.00000 0.00000 -0.00001 -0.00001 2.54910 D55 0.58818 0.00000 0.00000 0.00007 0.00007 0.58825 D56 2.76284 0.00000 0.00000 0.00007 0.00007 2.76292 D57 -1.51583 0.00000 0.00000 0.00007 0.00007 -1.51576 D58 -2.96174 0.00000 0.00000 -0.00001 -0.00001 -2.96175 D59 -0.78709 0.00000 0.00000 0.00000 0.00000 -0.78709 D60 1.21743 0.00000 0.00000 0.00000 0.00000 1.21743 D61 -1.13629 0.00000 0.00000 0.00001 0.00001 -1.13627 D62 1.81397 0.00000 0.00000 -0.00001 -0.00001 1.81396 D63 -1.23847 0.00000 0.00000 -0.00004 -0.00004 -1.23851 D64 1.71179 0.00000 0.00000 -0.00006 -0.00006 1.71173 D65 -2.95082 0.00000 0.00000 0.00010 0.00010 -2.95072 D66 -0.00056 0.00000 0.00000 0.00007 0.00007 -0.00049 D67 0.61849 0.00000 0.00000 -0.00003 -0.00003 0.61845 D68 -2.71444 0.00000 0.00000 -0.00006 -0.00006 -2.71450 D69 -0.98587 0.00000 0.00000 -0.00002 -0.00002 -0.98588 D70 -2.99039 0.00000 0.00000 -0.00002 -0.00002 -2.99041 D71 1.18881 0.00000 0.00000 -0.00001 -0.00001 1.18879 D72 -0.54474 0.00000 0.00000 0.00000 0.00000 -0.54474 D73 -2.54927 0.00000 0.00000 0.00000 0.00000 -2.54926 D74 1.62993 0.00000 0.00000 0.00001 0.00001 1.62994 D75 -2.76332 0.00000 0.00000 0.00004 0.00004 -2.76328 D76 1.51534 0.00000 0.00000 0.00004 0.00004 1.51538 D77 -0.58864 0.00000 0.00000 0.00005 0.00005 -0.58860 D78 0.78710 0.00000 0.00000 -0.00009 -0.00009 0.78702 D79 -1.21742 0.00000 0.00000 -0.00009 -0.00009 -1.21751 D80 2.96178 0.00000 0.00000 -0.00008 -0.00008 2.96169 D81 0.00027 0.00000 0.00000 -0.00006 -0.00006 0.00021 D82 -2.18083 0.00000 0.00000 -0.00007 -0.00007 -2.18089 D83 2.08859 0.00000 0.00000 -0.00007 -0.00007 2.08852 D84 2.18139 0.00000 0.00000 -0.00006 -0.00006 2.18134 D85 0.00029 0.00000 0.00000 -0.00006 -0.00006 0.00023 D86 -2.01347 0.00000 0.00000 -0.00006 -0.00006 -2.01354 D87 -2.08801 0.00000 0.00000 -0.00006 -0.00006 -2.08807 D88 2.01407 0.00000 0.00000 -0.00006 -0.00006 2.01401 D89 0.00031 0.00000 0.00000 -0.00006 -0.00006 0.00024 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.919232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4531 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4114 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1423 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4115 -DE/DX = 0.0 ! ! R11 R(3,12) 2.1418 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3595 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3596 -DE/DX = 0.0 ! ! R14 R(6,16) 2.4146 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3883 -DE/DX = 0.0 ! ! R16 R(10,13) 1.4079 -DE/DX = 0.0 ! ! R17 R(10,14) 1.086 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,21) 1.5101 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3884 -DE/DX = 0.0 ! ! R21 R(12,16) 1.0892 -DE/DX = 0.0 ! ! R22 R(12,18) 1.5101 -DE/DX = 0.0 ! ! R23 R(13,17) 1.086 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.3555 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.0668 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.0665 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.7151 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7127 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4966 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.7578 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2186 -DE/DX = 0.0 ! ! A9 A(3,2,11) 107.856 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.5746 -DE/DX = 0.0 ! ! A11 A(9,2,11) 101.9277 -DE/DX = 0.0 ! ! A12 A(2,3,6) 131.7443 -DE/DX = 0.0 ! ! A13 A(2,3,8) 109.2147 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.8681 -DE/DX = 0.0 ! ! A15 A(6,3,8) 111.5689 -DE/DX = 0.0 ! ! A16 A(8,3,12) 101.9229 -DE/DX = 0.0 ! ! A17 A(3,6,16) 83.9045 -DE/DX = 0.0 ! ! A18 A(1,8,3) 107.1298 -DE/DX = 0.0 ! ! A19 A(1,9,2) 107.13 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.0447 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.8889 -DE/DX = 0.0 ! ! A22 A(13,10,14) 120.1467 -DE/DX = 0.0 ! ! A23 A(2,11,10) 97.5252 -DE/DX = 0.0 ! ! A24 A(2,11,15) 98.1086 -DE/DX = 0.0 ! ! A25 A(2,11,21) 95.2379 -DE/DX = 0.0 ! ! A26 A(5,11,10) 124.0123 -DE/DX = 0.0 ! ! A27 A(5,11,15) 79.6388 -DE/DX = 0.0 ! ! A28 A(5,11,21) 85.5703 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.1249 -DE/DX = 0.0 ! ! A30 A(10,11,21) 120.0085 -DE/DX = 0.0 ! ! A31 A(15,11,21) 115.5099 -DE/DX = 0.0 ! ! A32 A(3,12,13) 97.5405 -DE/DX = 0.0 ! ! A33 A(3,12,16) 98.1106 -DE/DX = 0.0 ! ! A34 A(3,12,18) 95.2464 -DE/DX = 0.0 ! ! A35 A(6,12,13) 124.0301 -DE/DX = 0.0 ! ! A36 A(6,12,18) 85.5695 -DE/DX = 0.0 ! ! A37 A(13,12,16) 120.1206 -DE/DX = 0.0 ! ! A38 A(13,12,18) 120.0024 -DE/DX = 0.0 ! ! A39 A(16,12,18) 115.5095 -DE/DX = 0.0 ! ! A40 A(10,13,12) 118.0428 -DE/DX = 0.0 ! ! A41 A(10,13,17) 120.1481 -DE/DX = 0.0 ! ! A42 A(12,13,17) 120.889 -DE/DX = 0.0 ! ! A43 A(12,18,19) 111.0938 -DE/DX = 0.0 ! ! A44 A(12,18,20) 107.6431 -DE/DX = 0.0 ! ! A45 A(12,18,21) 112.8088 -DE/DX = 0.0 ! ! A46 A(19,18,20) 105.3416 -DE/DX = 0.0 ! ! A47 A(19,18,21) 110.4167 -DE/DX = 0.0 ! ! A48 A(20,18,21) 109.2084 -DE/DX = 0.0 ! ! A49 A(11,21,18) 112.8096 -DE/DX = 0.0 ! ! A50 A(11,21,22) 111.0926 -DE/DX = 0.0 ! ! A51 A(11,21,23) 107.6442 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.4162 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2086 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.3412 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 124.664 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -108.2119 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 8.7632 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -124.6574 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 108.2203 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -8.7564 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.037 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -146.4224 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) 103.565 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 146.397 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0116 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) -110.001 -DE/DX = 0.0 ! ! D13 D(11,2,3,6) -103.5889 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 110.0256 -DE/DX = 0.0 ! ! D15 D(11,2,3,12) 0.013 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 5.5285 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 159.2001 -DE/DX = 0.0 ! ! D18 D(11,2,9,1) -108.3956 -DE/DX = 0.0 ! ! D19 D(3,2,11,10) -57.2685 -DE/DX = 0.0 ! ! D20 D(3,2,11,15) -179.2861 -DE/DX = 0.0 ! ! D21 D(3,2,11,21) 63.9766 -DE/DX = 0.0 ! ! D22 D(9,2,11,10) 57.6616 -DE/DX = 0.0 ! ! D23 D(9,2,11,15) -64.356 -DE/DX = 0.0 ! ! D24 D(9,2,11,21) 178.9067 -DE/DX = 0.0 ! ! D25 D(2,3,6,16) 131.4851 -DE/DX = 0.0 ! ! D26 D(8,3,6,16) -82.7178 -DE/DX = 0.0 ! ! D27 D(2,3,8,1) -5.5469 -DE/DX = 0.0 ! ! D28 D(6,3,8,1) -159.1774 -DE/DX = 0.0 ! ! D29 D(12,3,8,1) 108.387 -DE/DX = 0.0 ! ! D30 D(2,3,12,13) 57.2459 -DE/DX = 0.0 ! ! D31 D(2,3,12,16) 179.2634 -DE/DX = 0.0 ! ! D32 D(2,3,12,18) -63.9975 -DE/DX = 0.0 ! ! D33 D(8,3,12,13) -57.6823 -DE/DX = 0.0 ! ! D34 D(8,3,12,16) 64.3352 -DE/DX = 0.0 ! ! D35 D(8,3,12,18) -178.9257 -DE/DX = 0.0 ! ! D36 D(3,6,12,16) 132.339 -DE/DX = 0.0 ! ! D37 D(13,10,11,2) 65.1006 -DE/DX = 0.0 ! ! D38 D(13,10,11,5) 70.9656 -DE/DX = 0.0 ! ! D39 D(13,10,11,15) 169.0548 -DE/DX = 0.0 ! ! D40 D(13,10,11,21) -35.4225 -DE/DX = 0.0 ! ! D41 D(14,10,11,2) -103.9385 -DE/DX = 0.0 ! ! D42 D(14,10,11,5) -98.0735 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) 0.0157 -DE/DX = 0.0 ! ! D44 D(14,10,11,21) 155.5384 -DE/DX = 0.0 ! ! D45 D(11,10,13,12) -0.0044 -DE/DX = 0.0 ! ! D46 D(11,10,13,17) -169.1259 -DE/DX = 0.0 ! ! D47 D(14,10,13,12) 169.1191 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -0.0024 -DE/DX = 0.0 ! ! D49 D(2,11,21,18) -68.1182 -DE/DX = 0.0 ! ! D50 D(2,11,21,22) 56.4805 -DE/DX = 0.0 ! ! D51 D(2,11,21,23) 171.3308 -DE/DX = 0.0 ! ! D52 D(5,11,21,18) -93.3958 -DE/DX = 0.0 ! ! D53 D(5,11,21,22) 31.203 -DE/DX = 0.0 ! ! D54 D(5,11,21,23) 146.0532 -DE/DX = 0.0 ! ! D55 D(10,11,21,18) 33.7005 -DE/DX = 0.0 ! ! D56 D(10,11,21,22) 158.2992 -DE/DX = 0.0 ! ! D57 D(10,11,21,23) -86.8505 -DE/DX = 0.0 ! ! D58 D(15,11,21,18) -169.6954 -DE/DX = 0.0 ! ! D59 D(15,11,21,22) -45.0967 -DE/DX = 0.0 ! ! D60 D(15,11,21,23) 69.7536 -DE/DX = 0.0 ! ! D61 D(3,12,13,10) -65.1044 -DE/DX = 0.0 ! ! D62 D(3,12,13,17) 103.9329 -DE/DX = 0.0 ! ! D63 D(6,12,13,10) -70.9591 -DE/DX = 0.0 ! ! D64 D(6,12,13,17) 98.0782 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) -169.0693 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) -0.032 -DE/DX = 0.0 ! ! D67 D(18,12,13,10) 35.4367 -DE/DX = 0.0 ! ! D68 D(18,12,13,17) -155.526 -DE/DX = 0.0 ! ! D69 D(3,12,18,19) -56.486 -DE/DX = 0.0 ! ! D70 D(3,12,18,20) -171.3368 -DE/DX = 0.0 ! ! D71 D(3,12,18,21) 68.1136 -DE/DX = 0.0 ! ! D72 D(6,12,18,19) -31.2115 -DE/DX = 0.0 ! ! D73 D(6,12,18,20) -146.0623 -DE/DX = 0.0 ! ! D74 D(6,12,18,21) 93.3881 -DE/DX = 0.0 ! ! D75 D(13,12,18,19) -158.3265 -DE/DX = 0.0 ! ! D76 D(13,12,18,20) 86.8227 -DE/DX = 0.0 ! ! D77 D(13,12,18,21) -33.7269 -DE/DX = 0.0 ! ! D78 D(16,12,18,19) 45.0976 -DE/DX = 0.0 ! ! D79 D(16,12,18,20) -69.7532 -DE/DX = 0.0 ! ! D80 D(16,12,18,21) 169.6973 -DE/DX = 0.0 ! ! D81 D(12,18,21,11) 0.0156 -DE/DX = 0.0 ! ! D82 D(12,18,21,22) -124.9521 -DE/DX = 0.0 ! ! D83 D(12,18,21,23) 119.6675 -DE/DX = 0.0 ! ! D84 D(19,18,21,11) 124.9846 -DE/DX = 0.0 ! ! D85 D(19,18,21,22) 0.0169 -DE/DX = 0.0 ! ! D86 D(19,18,21,23) -115.3635 -DE/DX = 0.0 ! ! D87 D(20,18,21,11) -119.6343 -DE/DX = 0.0 ! ! D88 D(20,18,21,22) 115.398 -DE/DX = 0.0 ! ! D89 D(20,18,21,23) 0.0176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405733 -0.033808 0.317760 2 6 0 0.612364 -0.686138 -0.974530 3 6 0 0.627459 0.712805 -0.944038 4 1 0 3.450113 -0.037873 -0.018384 5 1 0 0.274654 -1.381224 -1.719260 6 1 0 0.305562 1.446630 -1.658006 7 1 0 2.243022 -0.055636 1.403274 8 8 0 1.761765 1.149595 -0.226503 9 8 0 1.736433 -1.178211 -0.277058 10 6 0 -0.602180 -0.729885 1.437697 11 6 0 -1.003729 -1.352766 0.263718 12 6 0 -0.973664 1.359812 0.322811 13 6 0 -0.586617 0.677636 1.468401 14 1 0 -0.143637 -1.298071 2.241650 15 1 0 -0.861562 -2.425284 0.137665 16 1 0 -0.807951 2.433454 0.243721 17 1 0 -0.116061 1.199975 2.296145 18 6 0 -2.073619 0.805442 -0.550807 19 1 0 -2.010568 1.213035 -1.576693 20 1 0 -3.041674 1.172979 -0.147388 21 6 0 -2.090567 -0.736658 -0.584563 22 1 0 -2.035686 -1.100259 -1.627319 23 1 0 -3.066776 -1.100136 -0.197445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304717 0.000000 3 C 2.304739 1.399356 0.000000 4 H 1.097151 3.063868 3.063941 0.000000 5 H 3.241369 1.073226 2.260619 3.844621 0.000000 6 H 3.241305 2.260523 1.073250 3.844517 2.828685 7 H 1.097858 2.951361 2.951342 1.865073 3.921973 8 O 1.453052 2.291415 1.411486 2.074588 3.293155 9 O 1.453076 1.411430 2.291425 2.074605 2.063482 10 C 3.284254 2.701086 3.044015 4.361208 3.340578 11 C 3.656091 2.142290 2.895864 4.652444 2.359508 12 C 3.655479 2.895598 2.141756 4.651854 3.638905 13 C 3.283943 3.043903 2.700940 4.360926 3.891256 14 H 3.434967 3.360031 3.845363 4.428419 3.983803 15 H 4.053000 2.536545 3.637975 4.930986 2.414378 16 H 4.052237 3.637758 2.536100 4.930240 4.424601 17 H 3.434483 3.845171 3.359902 4.427969 4.789439 18 C 4.639325 3.101427 2.731123 5.613045 3.414846 19 H 4.964603 3.293817 2.758562 5.814821 3.460165 20 H 5.598834 4.182400 3.782717 6.605006 4.471327 21 C 4.639493 2.731384 3.101262 5.613198 2.701346 22 H 4.964559 2.758586 3.293389 5.814751 2.329177 23 H 5.599183 3.783032 4.182287 6.605325 3.682403 6 7 8 9 10 6 H 0.000000 7 H 3.921987 0.000000 8 O 2.063482 2.083354 0.000000 9 O 3.293053 2.083344 2.328494 0.000000 10 C 3.891604 2.924204 3.448223 2.934363 0.000000 11 C 3.639214 3.677299 3.761660 2.798463 1.388326 12 C 2.359574 3.676678 2.797948 3.761121 2.397458 13 C 3.340921 2.923830 2.934339 3.447804 1.407942 14 H 4.789830 2.818272 3.964014 3.145300 1.086019 15 H 4.424740 4.105538 4.449070 2.911488 2.152148 16 H 2.414601 4.104700 2.910815 4.448508 3.387423 17 H 3.984208 2.817631 3.145238 3.963442 2.167396 18 C 2.701390 4.815940 3.864426 4.304220 2.911445 19 H 2.329299 5.346284 4.007185 4.631104 3.852926 20 H 3.682504 5.642877 4.804148 5.326839 3.476280 21 C 3.414741 4.816147 4.304256 3.864641 2.510951 22 H 3.459628 5.346314 4.630849 4.007264 3.403886 23 H 4.471232 5.643336 5.327002 4.804503 2.980773 11 12 13 14 15 11 C 0.000000 12 C 2.713387 0.000000 13 C 2.397451 1.388361 0.000000 14 H 2.157536 3.381601 2.167386 0.000000 15 H 1.089218 3.791278 3.387413 2.492544 0.000000 16 H 3.791330 1.089231 2.152145 4.284543 4.860191 17 H 3.381597 2.157563 1.086012 2.498793 4.284543 18 C 2.542828 1.510111 2.510918 3.993421 3.518616 19 H 3.314237 2.169061 3.403951 4.936681 4.182894 20 H 3.271332 2.129004 2.980511 4.495799 4.216828 21 C 1.510094 2.542830 2.911486 3.477527 2.209869 22 H 2.169035 3.314037 3.852816 4.311368 2.499885 23 H 2.129004 3.271563 3.476594 3.812231 2.594472 16 17 18 19 20 16 H 0.000000 17 H 2.492514 0.000000 18 C 2.209890 3.477474 0.000000 19 H 2.499923 4.311404 1.105689 0.000000 20 H 2.594471 3.811928 1.111288 1.762866 0.000000 21 C 3.518632 3.993457 1.542563 2.189069 2.177715 22 H 4.182732 4.936558 2.189066 2.313984 2.893064 23 H 4.217010 4.496134 2.177717 2.892864 2.273805 21 22 23 21 C 0.000000 22 H 1.105693 0.000000 23 H 1.111288 1.762863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533375 1.0814301 0.9942902 ********************************************************************** 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873675 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425908 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096738 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096562 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174558 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856693 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856683 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264576 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870733 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264533 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870738 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857825 Mulliken charges: 1 1 C 0.213444 2 C 0.006137 3 C 0.006142 4 H 0.128103 5 H 0.174675 6 H 0.174659 7 H 0.126325 8 O -0.425908 9 O -0.425842 10 C -0.174393 11 C -0.096738 12 C -0.096562 13 C -0.174558 14 H 0.143307 15 H 0.132060 16 H 0.132056 17 H 0.143317 18 C -0.264576 19 H 0.129267 20 H 0.142180 21 C -0.264533 22 H 0.129262 23 H 0.142175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180813 3 C 0.180801 8 O -0.425908 9 O -0.425842 10 C -0.031086 11 C 0.035322 12 C 0.035494 13 C -0.031241 18 C 0.006871 21 C 0.006905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0000 Z= -0.8202 Tot= 1.4155 N-N= 3.821413706730D+02 E-N=-6.880753201005D+02 KE=-3.752891012530D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RPM6|ZDO|C9H12O2|AT3815|31-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,2.4057328398,-0.0338077692,0.3177595902 |C,0.6123638219,-0.6861378126,-0.9745299461|C,0.6274586916,0.712804919 6,-0.9440377732|H,3.4501134132,-0.0378728469,-0.0183837633|H,0.2746544 371,-1.3812235568,-1.7192602783|H,0.3055618006,1.4466295717,-1.6580055 856|H,2.2430217764,-0.0556356009,1.4032741205|O,1.7617652872,1.1495953 512,-0.2265028149|O,1.7364328719,-1.1782114901,-0.2770576672|C,-0.6021 797356,-0.7298851695,1.4376968867|C,-1.0037291696,-1.3527655164,0.2637 180673|C,-0.9736642398,1.359811523,0.3228109422|C,-0.5866167517,0.6776 357811,1.4684008402|H,-0.1436369319,-1.2980713417,2.2416495329|H,-0.86 1561861,-2.4252837764,0.1376645865|H,-0.8079510995,2.4334539415,0.2437 209924|H,-0.1160605823,1.1999746728,2.2961451426|C,-2.0736187737,0.805 4415648,-0.5508073168|H,-2.0105678987,1.2130347769,-1.5766928396|H,-3. 0416740641,1.1729793196,-0.1473881525|C,-2.0905665462,-0.736658442,-0. 5845629301|H,-2.0356859565,-1.1002590524,-1.6273187797|H,-3.066776329, -1.1001360474,-0.1974448542||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0061538|RMSD=4.968e-009|RMSF=5.078e-006|Dipole=-0.4549714,0.011867,-0. 3209054|PG=C01 [X(C9H12O2)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:51:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4057328398,-0.0338077692,0.3177595902 C,0,0.6123638219,-0.6861378126,-0.9745299461 C,0,0.6274586916,0.7128049196,-0.9440377732 H,0,3.4501134132,-0.0378728469,-0.0183837633 H,0,0.2746544371,-1.3812235568,-1.7192602783 H,0,0.3055618006,1.4466295717,-1.6580055856 H,0,2.2430217764,-0.0556356009,1.4032741205 O,0,1.7617652872,1.1495953512,-0.2265028149 O,0,1.7364328719,-1.1782114901,-0.2770576672 C,0,-0.6021797356,-0.7298851695,1.4376968867 C,0,-1.0037291696,-1.3527655164,0.2637180673 C,0,-0.9736642398,1.359811523,0.3228109422 C,0,-0.5866167517,0.6776357811,1.4684008402 H,0,-0.1436369319,-1.2980713417,2.2416495329 H,0,-0.861561861,-2.4252837764,0.1376645865 H,0,-0.8079510995,2.4334539415,0.2437209924 H,0,-0.1160605823,1.1999746728,2.2961451426 C,0,-2.0736187737,0.8054415648,-0.5508073168 H,0,-2.0105678987,1.2130347769,-1.5766928396 H,0,-3.0416740641,1.1729793196,-0.1473881525 C,0,-2.0905665462,-0.736658442,-0.5845629301 H,0,-2.0356859565,-1.1002590524,-1.6273187797 H,0,-3.066776329,-1.1001360474,-0.1974448542 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0979 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4531 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4531 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0732 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4114 calculate D2E/DX2 analytically ! ! R8 R(2,11) 2.1423 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0733 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4115 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.1418 calculate D2E/DX2 analytically ! ! R12 R(5,11) 2.3595 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.3596 calculate D2E/DX2 analytically ! ! R14 R(6,16) 2.4146 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.4079 calculate D2E/DX2 analytically ! ! R17 R(10,14) 1.086 calculate D2E/DX2 analytically ! ! R18 R(11,15) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(11,21) 1.5101 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R21 R(12,16) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(13,17) 1.086 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R25 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R27 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R28 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.3555 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.0668 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.0665 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.7151 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.7127 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.4966 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 131.7578 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 109.2186 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 107.856 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.5746 calculate D2E/DX2 analytically ! ! A11 A(9,2,11) 101.9277 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 131.7443 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 109.2147 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 107.8681 calculate D2E/DX2 analytically ! ! A15 A(6,3,8) 111.5689 calculate D2E/DX2 analytically ! ! A16 A(8,3,12) 101.9229 calculate D2E/DX2 analytically ! ! A17 A(3,6,16) 83.9045 calculate D2E/DX2 analytically ! ! A18 A(1,8,3) 107.1298 calculate D2E/DX2 analytically ! ! A19 A(1,9,2) 107.13 calculate D2E/DX2 analytically ! ! A20 A(11,10,13) 118.0447 calculate D2E/DX2 analytically ! ! A21 A(11,10,14) 120.8889 calculate D2E/DX2 analytically ! ! A22 A(13,10,14) 120.1467 calculate D2E/DX2 analytically ! ! A23 A(2,11,10) 97.5252 calculate D2E/DX2 analytically ! ! A24 A(2,11,15) 98.1086 calculate D2E/DX2 analytically ! ! A25 A(2,11,21) 95.2379 calculate D2E/DX2 analytically ! ! A26 A(5,11,10) 124.0123 calculate D2E/DX2 analytically ! ! A27 A(5,11,15) 79.6388 calculate D2E/DX2 analytically ! ! A28 A(5,11,21) 85.5703 calculate D2E/DX2 analytically ! ! A29 A(10,11,15) 120.1249 calculate D2E/DX2 analytically ! ! A30 A(10,11,21) 120.0085 calculate D2E/DX2 analytically ! ! A31 A(15,11,21) 115.5099 calculate D2E/DX2 analytically ! ! A32 A(3,12,13) 97.5405 calculate D2E/DX2 analytically ! ! A33 A(3,12,16) 98.1106 calculate D2E/DX2 analytically ! ! A34 A(3,12,18) 95.2464 calculate D2E/DX2 analytically ! ! A35 A(6,12,13) 124.0301 calculate D2E/DX2 analytically ! ! A36 A(6,12,18) 85.5695 calculate D2E/DX2 analytically ! ! A37 A(13,12,16) 120.1206 calculate D2E/DX2 analytically ! ! A38 A(13,12,18) 120.0024 calculate D2E/DX2 analytically ! ! A39 A(16,12,18) 115.5095 calculate D2E/DX2 analytically ! ! A40 A(10,13,12) 118.0428 calculate D2E/DX2 analytically ! ! A41 A(10,13,17) 120.1481 calculate D2E/DX2 analytically ! ! A42 A(12,13,17) 120.889 calculate D2E/DX2 analytically ! ! A43 A(12,18,19) 111.0938 calculate D2E/DX2 analytically ! ! A44 A(12,18,20) 107.6431 calculate D2E/DX2 analytically ! ! A45 A(12,18,21) 112.8088 calculate D2E/DX2 analytically ! ! A46 A(19,18,20) 105.3416 calculate D2E/DX2 analytically ! ! A47 A(19,18,21) 110.4167 calculate D2E/DX2 analytically ! ! A48 A(20,18,21) 109.2084 calculate D2E/DX2 analytically ! ! A49 A(11,21,18) 112.8096 calculate D2E/DX2 analytically ! ! A50 A(11,21,22) 111.0926 calculate D2E/DX2 analytically ! ! A51 A(11,21,23) 107.6442 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 110.4162 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 109.2086 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.3412 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 124.664 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -108.2119 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 8.7632 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -124.6574 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 108.2203 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -8.7564 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -0.037 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -146.4224 calculate D2E/DX2 analytically ! ! D9 D(5,2,3,12) 103.565 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,6) 146.397 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,8) 0.0116 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,12) -110.001 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,6) -103.5889 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,8) 110.0256 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,12) 0.013 calculate D2E/DX2 analytically ! ! D16 D(3,2,9,1) 5.5285 calculate D2E/DX2 analytically ! ! D17 D(5,2,9,1) 159.2001 calculate D2E/DX2 analytically ! ! D18 D(11,2,9,1) -108.3956 calculate D2E/DX2 analytically ! ! D19 D(3,2,11,10) -57.2685 calculate D2E/DX2 analytically ! ! D20 D(3,2,11,15) -179.2861 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,21) 63.9766 calculate D2E/DX2 analytically ! ! D22 D(9,2,11,10) 57.6616 calculate D2E/DX2 analytically ! ! D23 D(9,2,11,15) -64.356 calculate D2E/DX2 analytically ! ! D24 D(9,2,11,21) 178.9067 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,16) 131.4851 calculate D2E/DX2 analytically ! ! D26 D(8,3,6,16) -82.7178 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,1) -5.5469 calculate D2E/DX2 analytically ! ! D28 D(6,3,8,1) -159.1774 calculate D2E/DX2 analytically ! ! D29 D(12,3,8,1) 108.387 calculate D2E/DX2 analytically ! ! D30 D(2,3,12,13) 57.2459 calculate D2E/DX2 analytically ! ! D31 D(2,3,12,16) 179.2634 calculate D2E/DX2 analytically ! ! D32 D(2,3,12,18) -63.9975 calculate D2E/DX2 analytically ! ! D33 D(8,3,12,13) -57.6823 calculate D2E/DX2 analytically ! ! D34 D(8,3,12,16) 64.3352 calculate D2E/DX2 analytically ! ! D35 D(8,3,12,18) -178.9257 calculate D2E/DX2 analytically ! ! D36 D(3,6,12,16) 132.339 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,2) 65.1006 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,5) 70.9656 calculate D2E/DX2 analytically ! ! D39 D(13,10,11,15) 169.0548 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,21) -35.4225 calculate D2E/DX2 analytically ! ! D41 D(14,10,11,2) -103.9385 calculate D2E/DX2 analytically ! ! D42 D(14,10,11,5) -98.0735 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,15) 0.0157 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,21) 155.5384 calculate D2E/DX2 analytically ! ! D45 D(11,10,13,12) -0.0044 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,17) -169.1259 calculate D2E/DX2 analytically ! ! D47 D(14,10,13,12) 169.1191 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,17) -0.0024 calculate D2E/DX2 analytically ! ! D49 D(2,11,21,18) -68.1182 calculate D2E/DX2 analytically ! ! D50 D(2,11,21,22) 56.4805 calculate D2E/DX2 analytically ! ! D51 D(2,11,21,23) 171.3308 calculate D2E/DX2 analytically ! ! D52 D(5,11,21,18) -93.3958 calculate D2E/DX2 analytically ! ! D53 D(5,11,21,22) 31.203 calculate D2E/DX2 analytically ! ! D54 D(5,11,21,23) 146.0532 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,18) 33.7005 calculate D2E/DX2 analytically ! ! D56 D(10,11,21,22) 158.2992 calculate D2E/DX2 analytically ! ! D57 D(10,11,21,23) -86.8505 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,18) -169.6954 calculate D2E/DX2 analytically ! ! D59 D(15,11,21,22) -45.0967 calculate D2E/DX2 analytically ! ! D60 D(15,11,21,23) 69.7536 calculate D2E/DX2 analytically ! ! D61 D(3,12,13,10) -65.1044 calculate D2E/DX2 analytically ! ! D62 D(3,12,13,17) 103.9329 calculate D2E/DX2 analytically ! ! D63 D(6,12,13,10) -70.9591 calculate D2E/DX2 analytically ! ! D64 D(6,12,13,17) 98.0782 calculate D2E/DX2 analytically ! ! D65 D(16,12,13,10) -169.0693 calculate D2E/DX2 analytically ! ! D66 D(16,12,13,17) -0.032 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,10) 35.4367 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,17) -155.526 calculate D2E/DX2 analytically ! ! D69 D(3,12,18,19) -56.486 calculate D2E/DX2 analytically ! ! D70 D(3,12,18,20) -171.3368 calculate D2E/DX2 analytically ! ! D71 D(3,12,18,21) 68.1136 calculate D2E/DX2 analytically ! ! D72 D(6,12,18,19) -31.2115 calculate D2E/DX2 analytically ! ! D73 D(6,12,18,20) -146.0623 calculate D2E/DX2 analytically ! ! D74 D(6,12,18,21) 93.3881 calculate D2E/DX2 analytically ! ! D75 D(13,12,18,19) -158.3265 calculate D2E/DX2 analytically ! ! D76 D(13,12,18,20) 86.8227 calculate D2E/DX2 analytically ! ! D77 D(13,12,18,21) -33.7269 calculate D2E/DX2 analytically ! ! D78 D(16,12,18,19) 45.0976 calculate D2E/DX2 analytically ! ! D79 D(16,12,18,20) -69.7532 calculate D2E/DX2 analytically ! ! D80 D(16,12,18,21) 169.6973 calculate D2E/DX2 analytically ! ! D81 D(12,18,21,11) 0.0156 calculate D2E/DX2 analytically ! ! D82 D(12,18,21,22) -124.9521 calculate D2E/DX2 analytically ! ! D83 D(12,18,21,23) 119.6675 calculate D2E/DX2 analytically ! ! D84 D(19,18,21,11) 124.9846 calculate D2E/DX2 analytically ! ! D85 D(19,18,21,22) 0.0169 calculate D2E/DX2 analytically ! ! D86 D(19,18,21,23) -115.3635 calculate D2E/DX2 analytically ! ! D87 D(20,18,21,11) -119.6343 calculate D2E/DX2 analytically ! ! D88 D(20,18,21,22) 115.398 calculate D2E/DX2 analytically ! ! D89 D(20,18,21,23) 0.0176 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.405733 -0.033808 0.317760 2 6 0 0.612364 -0.686138 -0.974530 3 6 0 0.627459 0.712805 -0.944038 4 1 0 3.450113 -0.037873 -0.018384 5 1 0 0.274654 -1.381224 -1.719260 6 1 0 0.305562 1.446630 -1.658006 7 1 0 2.243022 -0.055636 1.403274 8 8 0 1.761765 1.149595 -0.226503 9 8 0 1.736433 -1.178211 -0.277058 10 6 0 -0.602180 -0.729885 1.437697 11 6 0 -1.003729 -1.352766 0.263718 12 6 0 -0.973664 1.359812 0.322811 13 6 0 -0.586617 0.677636 1.468401 14 1 0 -0.143637 -1.298071 2.241650 15 1 0 -0.861562 -2.425284 0.137665 16 1 0 -0.807951 2.433454 0.243721 17 1 0 -0.116061 1.199975 2.296145 18 6 0 -2.073619 0.805442 -0.550807 19 1 0 -2.010568 1.213035 -1.576693 20 1 0 -3.041674 1.172979 -0.147388 21 6 0 -2.090567 -0.736658 -0.584563 22 1 0 -2.035686 -1.100259 -1.627319 23 1 0 -3.066776 -1.100136 -0.197445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.304717 0.000000 3 C 2.304739 1.399356 0.000000 4 H 1.097151 3.063868 3.063941 0.000000 5 H 3.241369 1.073226 2.260619 3.844621 0.000000 6 H 3.241305 2.260523 1.073250 3.844517 2.828685 7 H 1.097858 2.951361 2.951342 1.865073 3.921973 8 O 1.453052 2.291415 1.411486 2.074588 3.293155 9 O 1.453076 1.411430 2.291425 2.074605 2.063482 10 C 3.284254 2.701086 3.044015 4.361208 3.340578 11 C 3.656091 2.142290 2.895864 4.652444 2.359508 12 C 3.655479 2.895598 2.141756 4.651854 3.638905 13 C 3.283943 3.043903 2.700940 4.360926 3.891256 14 H 3.434967 3.360031 3.845363 4.428419 3.983803 15 H 4.053000 2.536545 3.637975 4.930986 2.414378 16 H 4.052237 3.637758 2.536100 4.930240 4.424601 17 H 3.434483 3.845171 3.359902 4.427969 4.789439 18 C 4.639325 3.101427 2.731123 5.613045 3.414846 19 H 4.964603 3.293817 2.758562 5.814821 3.460165 20 H 5.598834 4.182400 3.782717 6.605006 4.471327 21 C 4.639493 2.731384 3.101262 5.613198 2.701346 22 H 4.964559 2.758586 3.293389 5.814751 2.329177 23 H 5.599183 3.783032 4.182287 6.605325 3.682403 6 7 8 9 10 6 H 0.000000 7 H 3.921987 0.000000 8 O 2.063482 2.083354 0.000000 9 O 3.293053 2.083344 2.328494 0.000000 10 C 3.891604 2.924204 3.448223 2.934363 0.000000 11 C 3.639214 3.677299 3.761660 2.798463 1.388326 12 C 2.359574 3.676678 2.797948 3.761121 2.397458 13 C 3.340921 2.923830 2.934339 3.447804 1.407942 14 H 4.789830 2.818272 3.964014 3.145300 1.086019 15 H 4.424740 4.105538 4.449070 2.911488 2.152148 16 H 2.414601 4.104700 2.910815 4.448508 3.387423 17 H 3.984208 2.817631 3.145238 3.963442 2.167396 18 C 2.701390 4.815940 3.864426 4.304220 2.911445 19 H 2.329299 5.346284 4.007185 4.631104 3.852926 20 H 3.682504 5.642877 4.804148 5.326839 3.476280 21 C 3.414741 4.816147 4.304256 3.864641 2.510951 22 H 3.459628 5.346314 4.630849 4.007264 3.403886 23 H 4.471232 5.643336 5.327002 4.804503 2.980773 11 12 13 14 15 11 C 0.000000 12 C 2.713387 0.000000 13 C 2.397451 1.388361 0.000000 14 H 2.157536 3.381601 2.167386 0.000000 15 H 1.089218 3.791278 3.387413 2.492544 0.000000 16 H 3.791330 1.089231 2.152145 4.284543 4.860191 17 H 3.381597 2.157563 1.086012 2.498793 4.284543 18 C 2.542828 1.510111 2.510918 3.993421 3.518616 19 H 3.314237 2.169061 3.403951 4.936681 4.182894 20 H 3.271332 2.129004 2.980511 4.495799 4.216828 21 C 1.510094 2.542830 2.911486 3.477527 2.209869 22 H 2.169035 3.314037 3.852816 4.311368 2.499885 23 H 2.129004 3.271563 3.476594 3.812231 2.594472 16 17 18 19 20 16 H 0.000000 17 H 2.492514 0.000000 18 C 2.209890 3.477474 0.000000 19 H 2.499923 4.311404 1.105689 0.000000 20 H 2.594471 3.811928 1.111288 1.762866 0.000000 21 C 3.518632 3.993457 1.542563 2.189069 2.177715 22 H 4.182732 4.936558 2.189066 2.313984 2.893064 23 H 4.217010 4.496134 2.177717 2.892864 2.273805 21 22 23 21 C 0.000000 22 H 1.105693 0.000000 23 H 1.111288 1.762863 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.403931 -0.000124 0.328207 2 6 0 0.622526 -0.699546 -0.955975 3 6 0 0.622476 0.699811 -0.955666 4 1 0 3.449546 -0.000136 -0.004100 5 1 0 0.295095 -1.414147 -1.686694 6 1 0 0.295389 1.414539 -1.686450 7 1 0 2.237400 -0.000293 1.413362 8 8 0 1.749329 1.164226 -0.243758 9 8 0 1.749197 -1.164267 -0.244089 10 6 0 -0.600503 -0.704394 1.452353 11 6 0 -0.990937 -1.356761 0.290705 12 6 0 -0.990239 1.356626 0.291275 13 6 0 -0.600178 0.703547 1.452690 14 1 0 -0.138896 -1.250112 2.270001 15 1 0 -0.836784 -2.430147 0.188356 16 1 0 -0.835775 2.430044 0.189586 17 1 0 -0.138364 1.248680 2.270602 18 6 0 -2.080895 0.771671 -0.574018 19 1 0 -2.018385 1.157700 -1.608244 20 1 0 -3.054347 1.137327 -0.182037 21 6 0 -2.081147 -0.770892 -0.574503 22 1 0 -2.018458 -1.156284 -1.608959 23 1 0 -3.054838 -1.136478 -0.183052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533375 1.0814301 0.9942902 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 382.1413706730 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: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\2\at3815optPM6endo3.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=911121. 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) = -0.615377014924E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9998 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=2.48D-01 Max=4.08D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=9.99D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.08D-05 Max=4.60D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.97D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.85D-07 Max=6.60D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.91D-08 Max=2.27D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=6.69D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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 -- -1.16556 -1.08677 -1.05741 -0.96428 -0.95368 Alpha occ. eigenvalues -- -0.94493 -0.86781 -0.80106 -0.78772 -0.76551 Alpha occ. eigenvalues -- -0.65826 -0.63424 -0.62156 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55263 -0.52881 -0.50293 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42392 -0.38880 -0.30845 -0.29895 Alpha virt. eigenvalues -- 0.01633 0.01788 0.06114 0.08347 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17374 0.18489 0.18558 0.18863 0.19230 Alpha virt. eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.786556 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993858 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.871897 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825325 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873675 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.425908 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.425842 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174393 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.096738 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096562 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.174558 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856693 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867940 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.867944 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856683 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264576 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870733 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857820 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264533 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870738 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857825 Mulliken charges: 1 1 C 0.213444 2 C 0.006137 3 C 0.006142 4 H 0.128103 5 H 0.174675 6 H 0.174659 7 H 0.126325 8 O -0.425908 9 O -0.425842 10 C -0.174393 11 C -0.096738 12 C -0.096562 13 C -0.174558 14 H 0.143307 15 H 0.132060 16 H 0.132056 17 H 0.143317 18 C -0.264576 19 H 0.129267 20 H 0.142180 21 C -0.264533 22 H 0.129262 23 H 0.142175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.467872 2 C 0.180813 3 C 0.180801 8 O -0.425908 9 O -0.425842 10 C -0.031086 11 C 0.035322 12 C 0.035494 13 C -0.031241 18 C 0.006871 21 C 0.006905 APT charges: 1 1 C 0.387584 2 C 0.147793 3 C 0.147402 4 H 0.104268 5 H 0.159912 6 H 0.159989 7 H 0.060206 8 O -0.592398 9 O -0.592550 10 C -0.220374 11 C -0.033910 12 C -0.033655 13 C -0.220748 14 H 0.156494 15 H 0.123965 16 H 0.124002 17 H 0.156523 18 C -0.275306 19 H 0.120277 20 H 0.137792 21 C -0.275277 22 H 0.120270 23 H 0.137797 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.552059 2 C 0.307704 3 C 0.307391 8 O -0.592398 9 O -0.592550 10 C -0.063880 11 C 0.090055 12 C 0.090347 13 C -0.064225 18 C -0.017238 21 C -0.017210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1536 Y= 0.0000 Z= -0.8202 Tot= 1.4155 N-N= 3.821413706730D+02 E-N=-6.880753200986D+02 KE=-3.752891012559D+01 Exact polarizability: 83.333 0.002 86.561 -2.900 0.006 76.886 Approx polarizability: 57.132 0.003 83.074 -0.864 0.009 68.595 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 --- -936.0845 -2.1392 -1.2490 -0.0140 0.0925 0.7758 Low frequencies --- 2.8324 77.0740 127.1382 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3977235 6.6557096 9.7229091 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 -- -936.0845 77.0740 127.1382 Red. masses -- 6.6531 3.9374 4.6155 Frc consts -- 3.4348 0.0138 0.0440 IR Inten -- 0.6430 0.0856 0.2475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 2 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 3 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 4 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 5 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 6 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 7 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 8 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 9 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 10 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 11 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 12 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 13 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 14 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 15 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 16 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 17 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 18 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.12 -0.06 -0.12 19 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 20 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 21 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 22 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 23 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 4 5 6 A A A Frequencies -- 158.6649 182.4300 204.0032 Red. masses -- 2.9497 2.2853 3.5187 Frc consts -- 0.0438 0.0448 0.0863 IR Inten -- 3.2204 0.0944 7.8042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.00 0.21 0.00 -0.03 0.00 0.11 0.00 -0.08 2 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 0.02 0.00 0.00 3 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 0.02 0.00 0.00 4 1 -0.12 0.00 0.54 0.00 0.06 0.00 -0.01 0.00 -0.47 5 1 0.04 0.00 -0.10 -0.02 -0.04 0.01 0.08 0.00 -0.02 6 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 0.08 0.00 -0.02 7 1 -0.56 0.00 0.16 0.00 -0.13 0.00 0.52 0.00 -0.02 8 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 -0.10 0.01 0.19 9 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 -0.10 -0.01 0.19 10 6 0.14 0.00 -0.06 -0.05 0.07 0.04 0.13 0.00 -0.12 11 6 0.05 0.00 -0.03 -0.05 0.01 0.08 -0.01 0.00 -0.07 12 6 0.05 0.00 -0.03 0.05 0.01 -0.08 -0.01 0.00 -0.07 13 6 0.14 0.00 -0.06 0.05 0.07 -0.04 0.13 0.00 -0.12 14 1 0.20 0.00 -0.10 -0.12 0.09 0.09 0.25 0.00 -0.19 15 1 0.05 0.00 -0.05 -0.07 0.00 0.15 -0.04 -0.01 -0.09 16 1 0.05 0.00 -0.05 0.07 0.00 -0.15 -0.04 0.01 -0.09 17 1 0.20 0.00 -0.10 0.12 0.09 -0.09 0.25 0.00 -0.19 18 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 -0.08 0.00 0.02 19 1 -0.09 0.00 0.05 -0.39 0.13 0.14 -0.17 0.00 0.02 20 1 0.02 0.00 0.13 -0.03 -0.17 0.40 -0.05 0.00 0.10 21 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 -0.08 0.00 0.02 22 1 -0.09 0.00 0.05 0.39 0.13 -0.14 -0.17 0.00 0.02 23 1 0.02 0.00 0.13 0.03 -0.17 -0.40 -0.05 0.00 0.10 7 8 9 A A A Frequencies -- 224.7504 256.3941 359.3517 Red. masses -- 4.4995 4.4621 2.9003 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0085 6.4322 2.7773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.09 0.00 0.09 -0.01 0.00 0.02 2 6 -0.07 0.17 -0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 3 6 0.07 0.17 0.01 0.08 0.00 0.09 -0.10 0.01 0.15 4 1 0.00 -0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 5 1 -0.13 0.24 -0.05 0.06 0.01 0.09 -0.12 0.01 0.14 6 1 0.13 0.24 0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 7 1 0.00 0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 8 8 0.24 0.02 -0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 9 8 -0.24 0.02 0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 10 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 11 6 -0.01 -0.04 0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 12 6 0.01 -0.04 -0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 13 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 14 1 -0.05 0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 15 1 0.06 -0.04 0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 16 1 -0.06 -0.04 -0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 17 1 0.05 0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 18 6 -0.06 -0.11 0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 19 1 -0.28 -0.01 0.10 -0.39 0.00 0.08 0.21 -0.01 -0.09 20 1 -0.03 -0.24 0.29 -0.15 0.00 0.26 -0.06 0.01 -0.30 21 6 0.06 -0.11 -0.08 -0.22 0.00 0.08 0.01 0.00 -0.10 22 1 0.28 -0.01 -0.10 -0.39 0.00 0.08 0.21 0.01 -0.09 23 1 0.03 -0.24 -0.29 -0.15 0.00 0.26 -0.06 -0.01 -0.30 10 11 12 A A A Frequencies -- 456.2358 527.2021 535.0095 Red. masses -- 2.5008 5.0142 4.4470 Frc consts -- 0.3067 0.8211 0.7500 IR Inten -- 0.5450 1.2027 1.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 -0.21 0.01 0.23 3 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 0.21 0.01 -0.23 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 5 1 0.02 -0.03 -0.01 -0.14 -0.05 0.16 -0.28 -0.05 0.29 6 1 -0.02 -0.03 0.01 0.14 -0.05 -0.16 0.28 -0.05 -0.29 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 -0.01 0.05 0.08 9 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 0.01 0.05 -0.08 10 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 0.13 -0.11 0.06 11 6 -0.07 -0.02 0.05 -0.11 0.03 -0.10 0.00 -0.05 0.08 12 6 0.07 -0.02 -0.05 0.11 0.03 0.10 0.00 -0.05 -0.08 13 6 -0.19 0.02 0.08 0.02 0.14 0.17 -0.13 -0.11 -0.06 14 1 0.56 0.08 -0.25 0.12 0.04 -0.30 0.28 -0.02 0.01 15 1 -0.07 -0.01 0.02 -0.06 0.01 0.08 -0.17 -0.07 0.05 16 1 0.07 -0.01 -0.02 0.06 0.01 -0.08 0.17 -0.07 -0.05 17 1 -0.56 0.08 0.25 -0.12 0.04 0.30 -0.28 -0.02 -0.01 18 6 0.00 0.03 0.01 0.16 -0.18 0.12 -0.06 0.09 -0.04 19 1 -0.12 0.05 0.01 0.19 -0.13 0.14 -0.20 0.11 -0.03 20 1 0.05 0.02 0.14 0.19 -0.14 0.17 -0.02 0.06 0.09 21 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 0.06 0.09 0.04 22 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 0.20 0.11 0.03 23 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 0.02 0.06 -0.09 13 14 15 A A A Frequencies -- 569.9023 695.6781 769.0822 Red. masses -- 5.8601 6.8211 1.2592 Frc consts -- 1.1214 1.9450 0.4388 IR Inten -- 3.3535 0.4103 16.3128 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 2 6 0.06 0.00 -0.09 0.14 -0.03 0.13 -0.01 0.02 0.02 3 6 0.06 0.00 -0.09 0.14 0.03 0.13 -0.01 -0.02 0.02 4 1 0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 5 1 0.12 -0.02 -0.10 -0.16 0.32 -0.08 -0.20 -0.07 0.20 6 1 0.12 0.02 -0.10 -0.16 -0.32 -0.08 -0.20 0.07 0.20 7 1 0.02 0.00 0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 8 8 0.01 0.00 0.01 0.00 0.37 0.00 -0.01 -0.01 0.00 9 8 0.01 0.00 0.01 0.00 -0.37 0.00 -0.01 0.01 0.00 10 6 0.10 0.03 0.20 0.00 0.00 0.00 0.00 -0.01 0.01 11 6 -0.04 0.34 0.02 0.00 0.02 -0.01 0.00 0.04 0.00 12 6 -0.04 -0.34 0.02 0.00 -0.02 -0.01 0.00 -0.04 0.00 13 6 0.10 -0.03 0.20 0.00 0.00 0.00 0.00 0.01 0.01 14 1 0.10 -0.19 0.05 0.03 -0.01 -0.02 0.08 -0.02 -0.04 15 1 -0.03 0.33 -0.03 0.04 0.03 -0.05 0.05 0.04 -0.02 16 1 -0.03 -0.33 -0.03 0.04 -0.03 -0.05 0.05 -0.04 -0.02 17 1 0.10 0.19 0.05 0.03 0.01 -0.02 0.08 0.02 -0.04 18 6 -0.15 -0.04 -0.12 -0.01 0.00 -0.01 0.05 0.00 -0.08 19 1 0.07 0.04 -0.08 -0.03 0.01 0.00 -0.36 0.26 0.02 20 1 -0.13 0.12 -0.23 0.00 0.00 0.02 0.10 -0.25 0.35 21 6 -0.15 0.04 -0.12 -0.01 0.00 -0.01 0.05 0.00 -0.08 22 1 0.07 -0.04 -0.08 -0.02 -0.01 0.00 -0.36 -0.26 0.02 23 1 -0.13 -0.12 -0.23 0.00 0.00 0.02 0.10 0.25 0.35 16 17 18 A A A Frequencies -- 778.1703 788.6889 824.0740 Red. masses -- 5.5398 1.1472 2.2535 Frc consts -- 1.9765 0.4205 0.9016 IR Inten -- 1.1531 50.1275 16.0586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.11 0.25 0.17 0.02 -0.02 -0.03 -0.08 -0.07 -0.04 3 6 -0.11 0.25 -0.17 0.02 0.02 -0.03 0.08 -0.07 0.04 4 1 0.00 0.17 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 5 1 0.16 0.26 0.13 0.11 0.01 -0.10 0.26 0.10 -0.36 6 1 -0.16 0.26 -0.13 0.11 -0.01 -0.10 -0.26 0.10 0.36 7 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 8 -0.16 -0.14 -0.09 0.00 0.01 0.01 0.01 0.03 0.01 9 8 0.16 -0.14 0.09 0.01 -0.01 0.01 -0.01 0.03 -0.01 10 6 0.00 -0.04 0.06 0.06 0.01 -0.01 0.02 -0.06 0.12 11 6 -0.04 0.07 0.02 -0.02 -0.02 0.01 -0.03 0.11 0.03 12 6 0.04 0.07 -0.02 -0.02 0.02 0.01 0.03 0.11 -0.03 13 6 0.00 -0.04 -0.06 0.06 -0.01 -0.01 -0.02 -0.06 -0.12 14 1 0.10 -0.04 -0.01 -0.40 -0.06 0.20 0.19 -0.02 0.03 15 1 0.27 0.13 -0.24 -0.40 -0.09 0.25 0.21 0.16 -0.19 16 1 -0.27 0.13 0.23 -0.40 0.09 0.25 -0.22 0.16 0.19 17 1 -0.10 -0.04 0.01 -0.40 0.06 0.20 -0.19 -0.02 -0.03 18 6 0.05 -0.03 0.00 0.00 -0.01 -0.02 0.09 -0.04 0.01 19 1 -0.05 -0.04 0.00 -0.11 0.07 0.01 -0.11 -0.05 0.00 20 1 0.09 -0.03 0.11 0.01 -0.08 0.10 0.15 -0.05 0.22 21 6 -0.05 -0.03 0.00 0.00 0.01 -0.02 -0.09 -0.04 -0.01 22 1 0.05 -0.04 0.00 -0.11 -0.07 0.01 0.10 -0.05 0.00 23 1 -0.09 -0.03 -0.11 0.01 0.08 0.10 -0.15 -0.05 -0.22 19 20 21 A A A Frequencies -- 860.8070 862.1322 931.7485 Red. masses -- 1.3660 1.1626 1.6622 Frc consts -- 0.5964 0.5091 0.8502 IR Inten -- 18.4738 13.9942 1.7891 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 2 6 0.06 -0.01 -0.02 0.00 0.02 0.02 0.01 0.02 -0.01 3 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 0.01 4 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.41 -0.26 0.44 -0.34 -0.15 0.35 0.04 0.01 -0.02 6 1 0.39 -0.25 -0.42 -0.36 0.17 0.37 -0.04 0.01 0.02 7 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 8 0.03 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 10 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 0.11 -0.04 0.03 11 6 0.01 0.07 -0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 12 6 -0.01 0.07 0.01 0.03 -0.03 -0.02 -0.01 0.08 0.01 13 6 -0.01 -0.04 -0.04 0.05 0.01 -0.03 -0.11 -0.04 -0.03 14 1 0.00 -0.06 0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 15 1 0.19 0.11 -0.14 0.09 0.04 -0.10 -0.49 -0.03 0.27 16 1 -0.18 0.11 0.14 0.10 -0.04 -0.11 0.48 -0.03 -0.26 17 1 -0.03 -0.05 -0.01 -0.35 0.05 0.15 0.26 -0.07 -0.21 18 6 0.02 -0.02 0.02 -0.02 -0.01 0.02 0.02 -0.03 0.06 19 1 0.02 -0.02 0.01 0.08 -0.11 -0.03 0.16 -0.07 0.05 20 1 0.01 -0.05 0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 21 6 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.02 -0.03 -0.06 22 1 -0.01 -0.01 -0.02 0.08 0.12 -0.03 -0.16 -0.07 -0.05 23 1 -0.01 -0.06 -0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 22 23 24 A A A Frequencies -- 945.5554 958.4775 969.9919 Red. masses -- 1.4367 1.4857 2.0521 Frc consts -- 0.7568 0.8042 1.1376 IR Inten -- 0.0778 0.0000 56.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 0.22 0.00 2 6 -0.01 0.01 0.02 0.01 0.01 0.00 -0.04 0.01 -0.02 3 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 0.04 0.01 0.02 4 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.63 0.00 5 1 0.12 0.17 -0.20 0.02 -0.01 0.01 -0.39 0.30 -0.14 6 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 0.38 0.30 0.14 7 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 8 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.12 0.00 9 8 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.01 -0.12 0.00 10 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 0.01 11 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 12 6 -0.03 0.06 0.05 0.00 0.04 0.01 0.00 0.00 0.00 13 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 -0.01 14 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 0.01 0.00 0.00 15 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 -0.03 -0.01 0.03 16 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 0.03 -0.01 -0.03 17 1 -0.24 0.01 0.18 -0.50 0.01 0.25 -0.01 0.00 0.00 18 6 -0.04 0.06 -0.05 -0.05 -0.01 0.05 0.00 0.00 0.01 19 1 -0.05 0.16 0.00 0.18 -0.05 0.03 0.04 0.01 0.02 20 1 -0.08 -0.08 -0.03 -0.14 -0.04 -0.20 -0.02 -0.01 -0.02 21 6 -0.04 -0.06 -0.05 0.05 -0.01 -0.05 0.00 0.00 -0.01 22 1 -0.05 -0.16 0.00 -0.18 -0.05 -0.03 -0.04 0.01 -0.02 23 1 -0.08 0.08 -0.03 0.14 -0.04 0.20 0.02 -0.01 0.02 25 26 27 A A A Frequencies -- 992.4097 997.4038 1006.3335 Red. masses -- 1.4934 2.3952 1.6744 Frc consts -- 0.8666 1.4039 0.9991 IR Inten -- 0.7613 4.0138 0.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 2 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 3 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 4 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 5 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 6 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 7 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 8 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 9 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 10 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 11 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 12 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 13 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 14 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 15 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 16 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 17 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 18 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 19 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 20 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 21 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 22 1 0.01 0.02 0.01 -0.07 -0.12 -0.06 -0.42 0.12 -0.16 23 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 28 29 30 A A A Frequencies -- 1036.7902 1043.7114 1049.3939 Red. masses -- 1.1224 1.7906 2.1141 Frc consts -- 0.7108 1.1492 1.3717 IR Inten -- 4.8557 35.4853 12.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 2 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 3 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 4 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 5 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 0.11 0.04 -0.08 6 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 -0.11 0.04 0.08 7 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 8 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 9 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 11 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 12 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 14 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 15 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 16 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 17 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 18 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 19 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 20 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 21 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 22 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 23 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 31 32 33 A A A Frequencies -- 1064.7038 1091.6397 1111.7251 Red. masses -- 3.9888 2.7109 1.7735 Frc consts -- 2.6641 1.9034 1.2914 IR Inten -- 0.2489 21.4456 15.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.00 0.10 0.00 0.10 0.02 0.00 0.02 2 6 0.18 -0.02 0.18 -0.13 -0.03 -0.11 -0.06 -0.01 -0.04 3 6 -0.18 -0.02 -0.18 -0.13 0.03 -0.11 -0.06 0.01 -0.04 4 1 0.00 -0.56 0.00 0.09 0.00 0.10 0.02 0.00 0.03 5 1 0.38 0.09 -0.09 0.04 -0.34 0.11 0.09 -0.13 0.01 6 1 -0.38 0.09 0.09 0.04 0.34 0.11 0.09 0.13 0.01 7 1 0.00 0.04 0.00 0.22 0.00 0.10 0.07 0.00 0.03 8 8 0.13 -0.05 0.11 0.06 0.14 0.02 0.03 0.05 0.01 9 8 -0.13 -0.05 -0.11 0.06 -0.14 0.02 0.03 -0.05 0.01 10 6 -0.01 0.00 0.03 0.00 0.03 -0.02 0.02 -0.07 0.08 11 6 0.04 -0.02 -0.01 -0.03 0.01 -0.01 0.01 -0.08 0.01 12 6 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 0.01 0.08 0.01 13 6 0.01 0.00 -0.03 0.00 -0.03 -0.02 0.02 0.07 0.08 14 1 0.08 0.14 0.08 -0.04 -0.01 -0.03 0.07 -0.02 0.08 15 1 -0.06 -0.03 0.02 0.13 0.03 0.02 -0.15 -0.06 -0.37 16 1 0.06 -0.03 -0.02 0.13 -0.03 0.02 -0.15 0.06 -0.37 17 1 -0.08 0.14 -0.08 -0.04 0.01 -0.03 0.07 0.02 0.08 18 6 0.05 0.00 0.02 0.02 0.00 0.04 -0.02 -0.06 -0.06 19 1 0.03 0.08 0.04 0.15 0.21 0.12 -0.26 -0.34 -0.17 20 1 0.08 0.07 0.06 -0.18 -0.34 -0.13 0.12 0.20 0.07 21 6 -0.05 0.00 -0.02 0.02 0.00 0.04 -0.02 0.06 -0.06 22 1 -0.03 0.08 -0.04 0.15 -0.21 0.12 -0.26 0.34 -0.17 23 1 -0.08 0.07 -0.07 -0.18 0.34 -0.13 0.12 -0.20 0.07 34 35 36 A A A Frequencies -- 1140.7000 1141.6797 1167.4080 Red. masses -- 1.3703 1.1135 2.5702 Frc consts -- 1.0505 0.8551 2.0638 IR Inten -- 4.6175 1.6779 184.5157 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 4 1 0.01 0.00 0.01 0.00 0.01 0.00 0.03 0.00 -0.07 5 1 0.15 -0.06 -0.03 -0.01 -0.01 0.02 0.47 -0.38 0.22 6 1 0.15 0.06 -0.03 0.01 -0.01 -0.02 0.47 0.38 0.22 7 1 0.03 0.00 0.01 0.00 0.01 0.00 -0.07 0.00 0.04 8 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 9 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 10 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 11 6 -0.07 0.05 0.02 0.02 0.00 -0.01 0.01 -0.01 -0.01 12 6 -0.07 -0.05 0.02 -0.02 0.00 0.01 0.01 0.01 -0.01 13 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 14 1 -0.08 -0.11 -0.09 0.00 -0.01 -0.01 0.01 -0.06 -0.03 15 1 0.25 0.06 0.26 0.05 -0.01 0.08 -0.06 -0.01 -0.07 16 1 0.25 -0.06 0.26 -0.05 -0.01 -0.08 -0.06 0.01 -0.07 17 1 -0.08 0.11 -0.09 0.00 -0.01 0.01 0.01 0.06 -0.03 18 6 0.05 0.04 0.00 -0.03 0.00 0.06 -0.01 0.02 0.00 19 1 -0.13 -0.26 -0.11 -0.09 -0.41 -0.11 0.05 0.06 0.02 20 1 0.23 0.33 0.21 0.18 0.50 0.11 0.00 0.00 0.03 21 6 0.05 -0.04 0.00 0.03 0.00 -0.06 -0.01 -0.02 0.00 22 1 -0.13 0.26 -0.11 0.09 -0.42 0.11 0.05 -0.06 0.02 23 1 0.23 -0.33 0.21 -0.18 0.50 -0.11 0.00 0.00 0.03 37 38 39 A A A Frequencies -- 1173.5376 1190.3449 1192.2827 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0136 0.0073 3.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 2 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 0.06 -0.04 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.05 0.06 0.04 4 1 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.35 0.00 5 1 0.07 -0.03 0.00 -0.06 0.03 -0.01 0.37 -0.39 0.20 6 1 0.07 0.03 0.00 0.06 0.03 0.01 -0.37 -0.39 -0.20 7 1 0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.42 0.00 8 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.03 -0.05 0.03 9 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.03 10 6 0.00 0.04 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.03 -0.01 -0.01 -0.02 0.00 -0.01 0.00 12 6 0.00 -0.03 0.03 0.01 -0.01 0.02 0.00 -0.01 0.00 13 6 0.00 -0.04 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.07 0.61 0.30 0.05 0.31 0.16 0.01 0.06 0.03 15 1 0.04 0.04 0.02 -0.30 0.00 -0.49 -0.03 -0.01 -0.05 16 1 0.04 -0.04 0.02 0.30 0.00 0.49 0.03 -0.01 0.05 17 1 0.07 -0.61 0.30 -0.05 0.31 -0.16 -0.01 0.06 -0.03 18 6 -0.01 -0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.03 -0.18 -0.06 -0.01 0.00 0.00 20 1 0.05 0.05 0.05 -0.03 -0.06 0.01 -0.01 -0.01 -0.01 21 6 -0.01 0.06 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.01 0.00 0.03 -0.18 0.06 0.01 0.00 0.00 23 1 0.05 -0.05 0.05 0.03 -0.06 -0.01 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1201.4242 1269.9913 1276.9478 Red. masses -- 1.1077 1.1119 1.5413 Frc consts -- 0.9420 1.0567 1.4808 IR Inten -- 1.8894 15.8607 4.4372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 5 1 0.04 0.00 -0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 6 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 7 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 8 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 12 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 13 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 14 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 15 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 -0.18 0.02 -0.20 16 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 -0.18 -0.02 -0.20 17 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 18 6 0.00 0.04 0.00 -0.04 0.04 -0.04 0.01 0.15 0.00 19 1 0.23 0.37 0.14 0.46 -0.18 -0.07 0.24 -0.34 -0.14 20 1 0.19 0.34 0.17 0.07 -0.21 0.44 -0.02 -0.30 0.28 21 6 0.00 -0.04 0.00 0.04 0.04 0.04 0.01 -0.15 0.00 22 1 0.23 -0.37 0.14 -0.46 -0.18 0.07 0.24 0.34 -0.14 23 1 0.19 -0.34 0.17 -0.07 -0.21 -0.44 -0.02 0.30 0.27 43 44 45 A A A Frequencies -- 1285.3393 1287.3967 1301.8256 Red. masses -- 1.4487 1.1223 1.5252 Frc consts -- 1.4101 1.0959 1.5229 IR Inten -- 39.2110 2.5276 9.8581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 3 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 4 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 5 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.11 0.14 -0.08 6 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.11 0.14 0.08 7 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 0.58 0.00 8 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 9 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 11 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 12 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 14 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 15 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 16 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 17 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 18 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 0.06 0.06 0.03 20 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 21 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 23 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 46 47 48 A A A Frequencies -- 1305.4214 1345.4672 1394.4720 Red. masses -- 1.3633 1.8489 4.6164 Frc consts -- 1.3688 1.9720 5.2890 IR Inten -- 2.2951 17.2348 35.7145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 2 6 -0.03 0.02 -0.02 0.00 0.00 0.00 -0.09 0.30 0.03 3 6 0.03 0.02 0.02 0.00 0.00 0.00 -0.09 -0.30 0.03 4 1 0.00 -0.24 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 5 1 0.06 -0.07 0.04 0.01 -0.01 0.01 0.42 0.10 -0.01 6 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 0.42 -0.10 -0.01 7 1 0.00 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.02 0.03 0.00 9 8 0.02 -0.02 0.01 0.00 0.00 0.00 0.02 -0.03 0.00 10 6 0.01 0.06 0.03 0.00 0.03 0.01 -0.03 -0.18 -0.07 11 6 0.05 -0.02 0.06 0.05 -0.05 0.05 0.12 0.08 0.04 12 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 0.12 -0.08 0.04 13 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 -0.03 0.18 -0.07 14 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 -0.06 -0.03 0.03 15 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 -0.09 0.01 0.21 16 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 -0.09 -0.01 0.21 17 1 0.06 -0.40 0.23 0.02 -0.19 0.11 -0.06 0.03 0.03 18 6 0.00 -0.03 0.01 0.11 0.11 0.09 -0.02 0.02 0.00 19 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 -0.09 -0.10 -0.04 20 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 -0.13 -0.18 -0.13 21 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 -0.02 -0.02 0.00 22 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 -0.09 0.10 -0.04 23 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 -0.13 0.18 -0.13 49 50 51 A A A Frequencies -- 1441.6163 1557.3809 1607.2756 Red. masses -- 3.4399 8.7820 7.9800 Frc consts -- 4.2121 12.5498 12.1461 IR Inten -- 1.2816 17.1137 5.9552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.01 0.36 -0.02 0.02 0.01 0.00 3 6 -0.01 -0.01 0.00 0.01 -0.36 -0.02 -0.02 0.01 0.00 4 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.00 -0.01 0.11 0.09 0.22 -0.05 -0.01 0.04 6 1 0.04 0.00 -0.01 0.11 -0.09 0.22 0.05 -0.01 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 6 -0.04 0.21 -0.09 0.06 0.34 0.18 0.12 0.19 0.33 11 6 0.12 0.02 0.20 -0.11 -0.13 -0.19 -0.16 -0.15 -0.33 12 6 0.12 -0.02 0.20 -0.11 0.13 -0.19 0.16 -0.15 0.33 13 6 -0.04 -0.21 -0.09 0.06 -0.34 0.18 -0.12 0.19 -0.33 14 1 -0.11 -0.20 -0.29 0.07 0.05 0.02 0.03 -0.32 -0.05 15 1 -0.23 0.06 -0.38 -0.05 -0.09 -0.09 0.09 -0.14 0.06 16 1 -0.23 -0.05 -0.38 -0.05 0.09 -0.09 -0.09 -0.14 -0.06 17 1 -0.11 0.20 -0.29 0.07 -0.05 0.02 -0.03 -0.32 0.05 18 6 -0.03 0.01 -0.03 0.02 -0.02 0.01 -0.04 0.01 -0.04 19 1 -0.14 -0.13 -0.07 0.12 0.11 0.04 -0.16 -0.10 -0.04 20 1 -0.06 -0.09 -0.06 0.07 0.10 0.08 -0.03 -0.05 -0.06 21 6 -0.03 -0.01 -0.03 0.02 0.02 0.01 0.04 0.01 0.04 22 1 -0.14 0.13 -0.07 0.12 -0.11 0.04 0.16 -0.10 0.04 23 1 -0.06 0.09 -0.06 0.07 -0.10 0.08 0.03 -0.05 0.06 52 53 54 A A A Frequencies -- 2653.2034 2661.2398 2675.5187 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5031 25.0278 69.6828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 0.00 -0.08 0.00 0.77 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 19 1 0.00 -0.17 0.43 0.00 0.00 0.00 0.00 0.17 -0.42 20 1 -0.48 0.18 0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 21 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 22 1 0.00 -0.17 -0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 23 1 0.48 0.18 -0.16 0.00 0.00 0.00 0.48 0.19 -0.16 55 56 57 A A A Frequencies -- 2699.4929 2737.0274 2738.5905 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6714 4.7063 IR Inten -- 28.9623 1.0332 25.6585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 4 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 6 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 7 1 -0.10 0.00 0.63 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 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 12 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 14 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 15 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.07 0.51 0.05 16 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.52 -0.05 17 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 18 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 19 1 0.00 0.00 0.01 -0.03 -0.16 0.43 0.02 0.09 -0.25 20 1 0.00 0.00 0.00 0.35 -0.13 -0.15 -0.19 0.07 0.08 21 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 22 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.10 0.27 23 1 0.00 0.00 0.00 -0.35 -0.13 0.15 0.21 0.08 -0.09 58 59 60 A A A Frequencies -- 2738.7370 2742.8046 2748.2228 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7457 4.7802 IR Inten -- 39.2845 9.6971 204.9181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 3 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.07 -0.13 -0.13 0.21 0.42 0.43 6 1 0.01 -0.01 0.01 -0.06 0.13 -0.13 -0.21 0.42 -0.44 7 1 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 11 6 0.01 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 12 6 0.01 0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.06 -0.08 0.11 0.02 -0.02 0.03 15 1 -0.03 0.18 0.02 -0.09 0.63 0.07 -0.04 0.28 0.03 16 1 -0.02 -0.15 0.02 -0.09 -0.63 0.07 0.04 0.29 -0.03 17 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 18 6 0.03 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 19 1 0.04 0.18 -0.50 -0.01 -0.04 0.12 0.00 0.01 -0.04 20 1 -0.40 0.14 0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 21 6 0.03 0.02 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 22 1 0.04 -0.17 -0.48 -0.01 0.04 0.12 0.00 0.01 0.04 23 1 -0.38 -0.14 0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 61 62 63 A A A Frequencies -- 2754.8376 2758.5170 2769.1143 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.0991 65.8441 57.1583 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 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 3 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.21 0.44 0.45 0.01 0.02 0.02 -0.04 -0.09 -0.09 6 1 0.21 -0.44 0.45 -0.01 0.02 -0.02 -0.04 0.09 -0.09 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 -0.02 0.03 -0.04 -0.02 0.02 -0.04 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 13 6 -0.01 0.00 -0.01 0.02 0.03 0.04 -0.02 -0.02 -0.04 14 1 0.08 -0.09 0.14 0.28 -0.34 0.52 0.28 -0.33 0.50 15 1 -0.02 0.15 0.02 0.02 -0.17 -0.02 0.03 -0.18 -0.02 16 1 -0.02 -0.15 0.02 -0.02 -0.17 0.02 0.03 0.18 -0.02 17 1 0.08 0.09 0.14 -0.28 -0.34 -0.52 0.28 0.33 0.51 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 20 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 23 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 923.926981668.846791815.10513 X 0.99938 -0.00001 0.03515 Y 0.00001 1.00000 -0.00002 Z -0.03515 0.00002 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04772 Rotational constants (GHZ): 1.95334 1.08143 0.99429 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.8 (Joules/Mol) 112.09914 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.89 182.92 228.28 262.48 293.51 (Kelvin) 323.37 368.89 517.03 656.42 758.53 769.76 819.96 1000.92 1106.54 1119.61 1134.75 1185.66 1238.51 1240.41 1340.58 1360.44 1379.03 1395.60 1427.85 1435.04 1447.89 1491.71 1501.67 1509.84 1531.87 1570.62 1599.52 1641.21 1642.62 1679.64 1688.46 1712.64 1715.43 1728.58 1827.23 1837.24 1849.31 1852.27 1873.03 1878.21 1935.82 2006.33 2074.16 2240.72 2312.51 3817.36 3828.93 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.07 3963.59 3968.89 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189104 Thermal correction to Gibbs Free Energy= 0.144095 Sum of electronic and zero-point Energies= 0.172488 Sum of electronic and thermal Energies= 0.182006 Sum of electronic and thermal Enthalpies= 0.182950 Sum of electronic and thermal Free Energies= 0.137941 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.072 37.657 94.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.344 Vibration 1 0.599 1.964 3.964 Vibration 2 0.611 1.926 2.989 Vibration 3 0.621 1.893 2.566 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.920 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525974D-66 -66.279036 -152.613120 Total V=0 0.776438D+16 15.890107 36.588323 Vib (Bot) 0.119141D-79 -79.923939 -184.031672 Vib (Bot) 1 0.267321D+01 0.427034 0.983282 Vib (Bot) 2 0.160463D+01 0.205376 0.472895 Vib (Bot) 3 0.127469D+01 0.105404 0.242702 Vib (Bot) 4 0.110005D+01 0.041411 0.095352 Vib (Bot) 5 0.975904D+00 -0.010593 -0.024391 Vib (Bot) 6 0.878336D+00 -0.056340 -0.129727 Vib (Bot) 7 0.758887D+00 -0.119823 -0.275902 Vib (Bot) 8 0.510279D+00 -0.292192 -0.672797 Vib (Bot) 9 0.373966D+00 -0.427168 -0.983591 Vib (Bot) 10 0.304144D+00 -0.516921 -1.190254 Vib (Bot) 11 0.297530D+00 -0.526469 -1.212239 Vib (Bot) 12 0.270082D+00 -0.568505 -1.309030 Vib (V=0) 0.175875D+03 2.245203 5.169772 Vib (V=0) 1 0.321957D+01 0.507798 1.169249 Vib (V=0) 2 0.218073D+01 0.338602 0.779659 Vib (V=0) 3 0.186924D+01 0.271666 0.625534 Vib (V=0) 4 0.170835D+01 0.232576 0.535526 Vib (V=0) 5 0.159653D+01 0.203178 0.467835 Vib (V=0) 6 0.151068D+01 0.179172 0.412560 Vib (V=0) 7 0.140880D+01 0.148848 0.342735 Vib (V=0) 8 0.121441D+01 0.084366 0.194260 Vib (V=0) 9 0.112438D+01 0.050913 0.117232 Vib (V=0) 10 0.108524D+01 0.035525 0.081799 Vib (V=0) 11 0.108183D+01 0.034158 0.078653 Vib (V=0) 12 0.106828D+01 0.028686 0.066052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598859D+06 5.777324 13.302781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000098 0.000000098 0.000000000 2 6 -0.000008361 -0.000013866 0.000003357 3 6 0.000005164 0.000015070 -0.000002687 4 1 -0.000000324 0.000000054 -0.000001083 5 1 -0.000000835 -0.000000392 -0.000000945 6 1 -0.000007332 0.000002364 0.000007052 7 1 0.000000956 -0.000000065 0.000000233 8 8 -0.000003724 0.000000282 0.000003637 9 8 -0.000002900 -0.000001465 0.000003527 10 6 0.000001665 0.000008994 0.000015103 11 6 0.000005227 -0.000002796 -0.000018295 12 6 0.000001516 0.000001837 -0.000013272 13 6 0.000000667 -0.000007872 0.000010213 14 1 0.000001678 0.000000409 -0.000000437 15 1 -0.000000147 -0.000000492 -0.000000320 16 1 0.000003200 -0.000001536 -0.000005277 17 1 0.000002008 -0.000000496 -0.000000650 18 6 0.000000451 -0.000000854 0.000000366 19 1 0.000000345 -0.000000198 -0.000000032 20 1 -0.000000170 0.000000289 -0.000000491 21 6 0.000001015 0.000000778 -0.000000089 22 1 -0.000000213 -0.000000078 0.000000073 23 1 0.000000016 -0.000000064 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018295 RMS 0.000005079 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014674 RMS 0.000002018 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08233 0.00099 0.00194 0.00389 0.00494 Eigenvalues --- 0.00702 0.00913 0.01042 0.01268 0.01353 Eigenvalues --- 0.01607 0.01802 0.02022 0.02200 0.02601 Eigenvalues --- 0.02682 0.02718 0.02952 0.03049 0.03128 Eigenvalues --- 0.04131 0.04938 0.05026 0.05277 0.05648 Eigenvalues --- 0.05700 0.06036 0.06302 0.06673 0.07135 Eigenvalues --- 0.07334 0.08528 0.08927 0.09020 0.10223 Eigenvalues --- 0.10389 0.10417 0.11541 0.14043 0.19483 Eigenvalues --- 0.21672 0.22613 0.23880 0.24060 0.24767 Eigenvalues --- 0.25132 0.25158 0.25194 0.25620 0.26503 Eigenvalues --- 0.26911 0.27562 0.28199 0.30813 0.31871 Eigenvalues --- 0.32541 0.33930 0.34176 0.37487 0.41938 Eigenvalues --- 0.49094 0.50831 0.57705 Eigenvectors required to have negative eigenvalues: R8 R11 D8 D9 D10 1 0.53068 0.47183 -0.19606 -0.18723 0.17841 D17 R12 D13 R13 R5 1 0.17491 0.16560 0.16463 0.15470 -0.15459 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015415 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00000 0.00000 0.00000 0.00000 2.07332 R2 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R3 2.74587 0.00000 0.00000 0.00003 0.00003 2.74589 R4 2.74592 0.00000 0.00000 -0.00002 -0.00002 2.74589 R5 2.64440 0.00001 0.00000 0.00000 0.00000 2.64440 R6 2.02810 0.00000 0.00000 0.00002 0.00002 2.02812 R7 2.66722 0.00000 0.00000 0.00005 0.00005 2.66726 R8 4.04834 -0.00001 0.00000 -0.00049 -0.00049 4.04785 R9 2.02815 0.00000 0.00000 -0.00003 -0.00003 2.02812 R10 2.66732 0.00000 0.00000 -0.00006 -0.00006 2.66726 R11 4.04733 -0.00001 0.00000 0.00052 0.00052 4.04785 R12 4.45882 0.00000 0.00000 -0.00010 -0.00010 4.45873 R13 4.45895 0.00000 0.00000 -0.00022 -0.00022 4.45873 R14 4.56293 0.00000 0.00000 -0.00050 -0.00050 4.56243 R15 2.62356 0.00001 0.00000 0.00004 0.00004 2.62360 R16 2.66062 0.00000 0.00000 0.00001 0.00001 2.66063 R17 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R18 2.05832 0.00000 0.00000 0.00001 0.00001 2.05833 R19 2.85366 0.00000 0.00000 0.00001 0.00001 2.85367 R20 2.62362 0.00001 0.00000 -0.00002 -0.00002 2.62360 R21 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05833 R22 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R23 2.05226 0.00000 0.00000 0.00001 0.00001 2.05227 R24 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R25 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 R26 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R27 2.08946 0.00000 0.00000 0.00000 0.00000 2.08945 R28 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A1 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A2 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A3 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A4 1.89744 0.00000 0.00000 -0.00002 -0.00002 1.89741 A5 1.89739 0.00000 0.00000 0.00002 0.00002 1.89741 A6 1.85872 0.00000 0.00000 0.00002 0.00002 1.85873 A7 2.29961 0.00000 0.00000 -0.00007 -0.00007 2.29954 A8 1.90622 0.00000 0.00000 -0.00003 -0.00003 1.90620 A9 1.88244 0.00000 0.00000 0.00010 0.00010 1.88255 A10 1.94734 0.00000 0.00000 -0.00002 -0.00002 1.94733 A11 1.77897 0.00000 0.00000 -0.00011 -0.00011 1.77887 A12 2.29937 0.00000 0.00000 0.00016 0.00016 2.29954 A13 1.90616 0.00000 0.00000 0.00004 0.00004 1.90620 A14 1.88265 0.00000 0.00000 -0.00011 -0.00011 1.88255 A15 1.94724 0.00000 0.00000 0.00008 0.00008 1.94733 A16 1.77889 0.00000 0.00000 -0.00002 -0.00002 1.77887 A17 1.46441 0.00000 0.00000 0.00041 0.00041 1.46482 A18 1.86977 0.00000 0.00000 0.00001 0.00001 1.86977 A19 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 A20 2.06027 0.00000 0.00000 -0.00002 -0.00002 2.06025 A21 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A22 2.09696 0.00000 0.00000 0.00001 0.00001 2.09696 A23 1.70214 0.00000 0.00000 0.00013 0.00013 1.70227 A24 1.71232 0.00000 0.00000 -0.00004 -0.00004 1.71228 A25 1.66222 0.00000 0.00000 0.00008 0.00008 1.66230 A26 2.16442 0.00000 0.00000 0.00017 0.00017 2.16459 A27 1.38996 0.00000 0.00000 0.00000 0.00000 1.38996 A28 1.49348 0.00000 0.00000 0.00000 0.00000 1.49348 A29 2.09657 0.00000 0.00000 -0.00002 -0.00002 2.09655 A30 2.09454 0.00000 0.00000 -0.00005 -0.00005 2.09450 A31 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A32 1.70240 0.00000 0.00000 -0.00013 -0.00013 1.70227 A33 1.71235 0.00000 0.00000 -0.00008 -0.00008 1.71228 A34 1.66236 0.00000 0.00000 -0.00007 -0.00007 1.66230 A35 2.16473 0.00000 0.00000 -0.00014 -0.00014 2.16459 A36 1.49347 0.00000 0.00000 0.00001 0.00001 1.49348 A37 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A38 2.09444 0.00000 0.00000 0.00006 0.00006 2.09450 A39 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A40 2.06024 0.00000 0.00000 0.00001 0.00001 2.06025 A41 2.09698 0.00000 0.00000 -0.00002 -0.00002 2.09696 A42 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A43 1.93895 0.00000 0.00000 -0.00001 -0.00001 1.93894 A44 1.87873 0.00000 0.00000 0.00001 0.00001 1.87874 A45 1.96889 0.00000 0.00000 0.00001 0.00001 1.96889 A46 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A47 1.92714 0.00000 0.00000 -0.00001 -0.00001 1.92713 A48 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A49 1.96890 0.00000 0.00000 -0.00001 -0.00001 1.96889 A50 1.93893 0.00000 0.00000 0.00001 0.00001 1.93894 A51 1.87875 0.00000 0.00000 -0.00001 -0.00001 1.87874 A52 1.92713 0.00000 0.00000 0.00000 0.00000 1.92713 A53 1.90605 0.00000 0.00000 0.00000 0.00000 1.90605 A54 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 D1 2.17580 0.00000 0.00000 -0.00029 -0.00029 2.17551 D2 -1.88865 0.00000 0.00000 -0.00031 -0.00031 -1.88896 D3 0.15295 0.00000 0.00000 -0.00029 -0.00029 0.15266 D4 -2.17568 0.00000 0.00000 0.00017 0.00017 -2.17551 D5 1.88880 0.00000 0.00000 0.00016 0.00016 1.88896 D6 -0.15283 0.00000 0.00000 0.00017 0.00017 -0.15266 D7 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D8 -2.55555 0.00000 0.00000 0.00004 0.00004 -2.55551 D9 1.80755 0.00000 0.00000 0.00010 0.00010 1.80765 D10 2.55511 0.00000 0.00000 0.00040 0.00040 2.55551 D11 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D12 -1.91988 0.00000 0.00000 -0.00014 -0.00014 -1.92002 D13 -1.80797 0.00000 0.00000 0.00032 0.00032 -1.80765 D14 1.92031 0.00000 0.00000 -0.00029 -0.00029 1.92002 D15 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D16 0.09649 0.00000 0.00000 0.00002 0.00002 0.09651 D17 2.77857 0.00000 0.00000 -0.00019 -0.00019 2.77837 D18 -1.89186 0.00000 0.00000 -0.00004 -0.00004 -1.89190 D19 -0.99952 0.00000 0.00000 0.00019 0.00019 -0.99933 D20 -3.12913 0.00000 0.00000 0.00019 0.00019 -3.12894 D21 1.11660 0.00000 0.00000 0.00018 0.00018 1.11678 D22 1.00639 0.00000 0.00000 0.00015 0.00015 1.00654 D23 -1.12322 0.00000 0.00000 0.00015 0.00015 -1.12307 D24 3.12251 0.00000 0.00000 0.00014 0.00014 3.12265 D25 2.29485 0.00000 0.00000 -0.00048 -0.00048 2.29436 D26 -1.44370 0.00000 0.00000 0.00012 0.00012 -1.44357 D27 -0.09681 0.00000 0.00000 0.00030 0.00030 -0.09651 D28 -2.77817 0.00000 0.00000 -0.00020 -0.00020 -2.77837 D29 1.89171 0.00000 0.00000 0.00019 0.00019 1.89190 D30 0.99913 0.00000 0.00000 0.00020 0.00020 0.99933 D31 3.12874 0.00000 0.00000 0.00021 0.00021 3.12894 D32 -1.11697 0.00000 0.00000 0.00018 0.00018 -1.11678 D33 -1.00675 0.00000 0.00000 0.00021 0.00021 -1.00654 D34 1.12286 0.00000 0.00000 0.00021 0.00021 1.12307 D35 -3.12284 0.00000 0.00000 0.00019 0.00019 -3.12265 D36 2.30975 0.00000 0.00000 0.00017 0.00017 2.30992 D37 1.13622 0.00000 0.00000 0.00004 0.00004 1.13626 D38 1.23858 0.00000 0.00000 -0.00004 -0.00004 1.23855 D39 2.95056 0.00000 0.00000 0.00006 0.00006 2.95063 D40 -0.61824 0.00000 0.00000 -0.00013 -0.00013 -0.61837 D41 -1.81407 0.00000 0.00000 0.00013 0.00013 -1.81394 D42 -1.71171 0.00000 0.00000 0.00005 0.00005 -1.71166 D43 0.00027 0.00000 0.00000 0.00015 0.00015 0.00043 D44 2.71466 0.00000 0.00000 -0.00004 -0.00004 2.71462 D45 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D46 -2.95180 0.00000 0.00000 0.00013 0.00013 -2.95167 D47 2.95169 0.00000 0.00000 -0.00001 -0.00001 2.95167 D48 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D49 -1.18889 0.00000 0.00000 0.00004 0.00004 -1.18885 D50 0.98577 0.00000 0.00000 0.00005 0.00005 0.98582 D51 2.99029 0.00000 0.00000 0.00005 0.00005 2.99033 D52 -1.63006 0.00000 0.00000 0.00005 0.00005 -1.63001 D53 0.54459 0.00000 0.00000 0.00006 0.00006 0.54465 D54 2.54911 0.00000 0.00000 0.00006 0.00006 2.54917 D55 0.58818 0.00000 0.00000 0.00024 0.00024 0.58842 D56 2.76284 0.00000 0.00000 0.00024 0.00024 2.76308 D57 -1.51583 0.00000 0.00000 0.00025 0.00025 -1.51558 D58 -2.96174 0.00000 0.00000 0.00005 0.00005 -2.96169 D59 -0.78709 0.00000 0.00000 0.00005 0.00005 -0.78703 D60 1.21743 0.00000 0.00000 0.00006 0.00006 1.21749 D61 -1.13629 0.00000 0.00000 0.00003 0.00003 -1.13626 D62 1.81397 0.00000 0.00000 -0.00003 -0.00003 1.81394 D63 -1.23847 0.00000 0.00000 -0.00008 -0.00008 -1.23855 D64 1.71179 0.00000 0.00000 -0.00013 -0.00013 1.71166 D65 -2.95082 0.00000 0.00000 0.00019 0.00019 -2.95063 D66 -0.00056 0.00000 0.00000 0.00013 0.00013 -0.00043 D67 0.61849 0.00000 0.00000 -0.00012 -0.00012 0.61837 D68 -2.71444 0.00000 0.00000 -0.00018 -0.00018 -2.71462 D69 -0.98587 0.00000 0.00000 0.00005 0.00005 -0.98582 D70 -2.99039 0.00000 0.00000 0.00006 0.00006 -2.99033 D71 1.18881 0.00000 0.00000 0.00004 0.00004 1.18885 D72 -0.54474 0.00000 0.00000 0.00009 0.00009 -0.54465 D73 -2.54927 0.00000 0.00000 0.00010 0.00010 -2.54917 D74 1.62993 0.00000 0.00000 0.00008 0.00008 1.63001 D75 -2.76332 0.00000 0.00000 0.00023 0.00023 -2.76308 D76 1.51534 0.00000 0.00000 0.00024 0.00024 1.51558 D77 -0.58864 0.00000 0.00000 0.00022 0.00022 -0.58842 D78 0.78710 0.00000 0.00000 -0.00007 -0.00007 0.78703 D79 -1.21742 0.00000 0.00000 -0.00006 -0.00006 -1.21749 D80 2.96178 0.00000 0.00000 -0.00008 -0.00008 2.96170 D81 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D82 -2.18083 0.00000 0.00000 -0.00028 -0.00028 -2.18111 D83 2.08859 0.00000 0.00000 -0.00029 -0.00029 2.08831 D84 2.18139 0.00000 0.00000 -0.00028 -0.00028 2.18111 D85 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D86 -2.01347 0.00000 0.00000 -0.00030 -0.00030 -2.01377 D87 -2.08801 0.00000 0.00000 -0.00029 -0.00029 -2.08831 D88 2.01407 0.00000 0.00000 -0.00030 -0.00030 2.01377 D89 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-6.496807D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0972 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0979 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4531 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4531 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0732 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4114 -DE/DX = 0.0 ! ! R8 R(2,11) 2.1423 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0733 -DE/DX = 0.0 ! ! R10 R(3,8) 1.4115 -DE/DX = 0.0 ! ! R11 R(3,12) 2.1418 -DE/DX = 0.0 ! ! R12 R(5,11) 2.3595 -DE/DX = 0.0 ! ! R13 R(6,12) 2.3596 -DE/DX = 0.0 ! ! R14 R(6,16) 2.4146 -DE/DX = 0.0 ! ! R15 R(10,11) 1.3883 -DE/DX = 0.0 ! ! R16 R(10,13) 1.4079 -DE/DX = 0.0 ! ! R17 R(10,14) 1.086 -DE/DX = 0.0 ! ! R18 R(11,15) 1.0892 -DE/DX = 0.0 ! ! R19 R(11,21) 1.5101 -DE/DX = 0.0 ! ! R20 R(12,13) 1.3884 -DE/DX = 0.0 ! ! R21 R(12,16) 1.0892 -DE/DX = 0.0 ! ! R22 R(12,18) 1.5101 -DE/DX = 0.0 ! ! R23 R(13,17) 1.086 -DE/DX = 0.0 ! ! R24 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R25 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R26 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R27 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R28 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.3555 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.0668 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.0665 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.7151 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.7127 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.4966 -DE/DX = 0.0 ! ! A7 A(3,2,5) 131.7578 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.2186 -DE/DX = 0.0 ! ! A9 A(3,2,11) 107.856 -DE/DX = 0.0 ! ! A10 A(5,2,9) 111.5746 -DE/DX = 0.0 ! ! A11 A(9,2,11) 101.9277 -DE/DX = 0.0 ! ! A12 A(2,3,6) 131.7443 -DE/DX = 0.0 ! ! A13 A(2,3,8) 109.2147 -DE/DX = 0.0 ! ! A14 A(2,3,12) 107.8681 -DE/DX = 0.0 ! ! A15 A(6,3,8) 111.5689 -DE/DX = 0.0 ! ! A16 A(8,3,12) 101.9229 -DE/DX = 0.0 ! ! A17 A(3,6,16) 83.9045 -DE/DX = 0.0 ! ! A18 A(1,8,3) 107.1298 -DE/DX = 0.0 ! ! A19 A(1,9,2) 107.13 -DE/DX = 0.0 ! ! A20 A(11,10,13) 118.0447 -DE/DX = 0.0 ! ! A21 A(11,10,14) 120.8889 -DE/DX = 0.0 ! ! A22 A(13,10,14) 120.1467 -DE/DX = 0.0 ! ! A23 A(2,11,10) 97.5252 -DE/DX = 0.0 ! ! A24 A(2,11,15) 98.1086 -DE/DX = 0.0 ! ! A25 A(2,11,21) 95.2379 -DE/DX = 0.0 ! ! A26 A(5,11,10) 124.0123 -DE/DX = 0.0 ! ! A27 A(5,11,15) 79.6388 -DE/DX = 0.0 ! ! A28 A(5,11,21) 85.5703 -DE/DX = 0.0 ! ! A29 A(10,11,15) 120.1249 -DE/DX = 0.0 ! ! A30 A(10,11,21) 120.0085 -DE/DX = 0.0 ! ! A31 A(15,11,21) 115.5099 -DE/DX = 0.0 ! ! A32 A(3,12,13) 97.5405 -DE/DX = 0.0 ! ! A33 A(3,12,16) 98.1106 -DE/DX = 0.0 ! ! A34 A(3,12,18) 95.2464 -DE/DX = 0.0 ! ! A35 A(6,12,13) 124.0301 -DE/DX = 0.0 ! ! A36 A(6,12,18) 85.5695 -DE/DX = 0.0 ! ! A37 A(13,12,16) 120.1206 -DE/DX = 0.0 ! ! A38 A(13,12,18) 120.0024 -DE/DX = 0.0 ! ! A39 A(16,12,18) 115.5095 -DE/DX = 0.0 ! ! A40 A(10,13,12) 118.0428 -DE/DX = 0.0 ! ! A41 A(10,13,17) 120.1481 -DE/DX = 0.0 ! ! A42 A(12,13,17) 120.889 -DE/DX = 0.0 ! ! A43 A(12,18,19) 111.0938 -DE/DX = 0.0 ! ! A44 A(12,18,20) 107.6431 -DE/DX = 0.0 ! ! A45 A(12,18,21) 112.8088 -DE/DX = 0.0 ! ! A46 A(19,18,20) 105.3416 -DE/DX = 0.0 ! ! A47 A(19,18,21) 110.4167 -DE/DX = 0.0 ! ! A48 A(20,18,21) 109.2084 -DE/DX = 0.0 ! ! A49 A(11,21,18) 112.8096 -DE/DX = 0.0 ! ! A50 A(11,21,22) 111.0926 -DE/DX = 0.0 ! ! A51 A(11,21,23) 107.6442 -DE/DX = 0.0 ! ! A52 A(18,21,22) 110.4162 -DE/DX = 0.0 ! ! A53 A(18,21,23) 109.2086 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.3412 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 124.664 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -108.2119 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 8.7632 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -124.6574 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 108.2203 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -8.7564 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.037 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) -146.4224 -DE/DX = 0.0 ! ! D9 D(5,2,3,12) 103.565 -DE/DX = 0.0 ! ! D10 D(9,2,3,6) 146.397 -DE/DX = 0.0 ! ! D11 D(9,2,3,8) 0.0116 -DE/DX = 0.0 ! ! D12 D(9,2,3,12) -110.001 -DE/DX = 0.0 ! ! D13 D(11,2,3,6) -103.5889 -DE/DX = 0.0 ! ! D14 D(11,2,3,8) 110.0256 -DE/DX = 0.0 ! ! D15 D(11,2,3,12) 0.013 -DE/DX = 0.0 ! ! D16 D(3,2,9,1) 5.5285 -DE/DX = 0.0 ! ! D17 D(5,2,9,1) 159.2001 -DE/DX = 0.0 ! ! D18 D(11,2,9,1) -108.3956 -DE/DX = 0.0 ! ! D19 D(3,2,11,10) -57.2685 -DE/DX = 0.0 ! ! D20 D(3,2,11,15) -179.2861 -DE/DX = 0.0 ! ! D21 D(3,2,11,21) 63.9766 -DE/DX = 0.0 ! ! D22 D(9,2,11,10) 57.6616 -DE/DX = 0.0 ! ! D23 D(9,2,11,15) -64.356 -DE/DX = 0.0 ! ! D24 D(9,2,11,21) 178.9067 -DE/DX = 0.0 ! ! D25 D(2,3,6,16) 131.4851 -DE/DX = 0.0 ! ! D26 D(8,3,6,16) -82.7178 -DE/DX = 0.0 ! ! D27 D(2,3,8,1) -5.5469 -DE/DX = 0.0 ! ! D28 D(6,3,8,1) -159.1774 -DE/DX = 0.0 ! ! D29 D(12,3,8,1) 108.387 -DE/DX = 0.0 ! ! D30 D(2,3,12,13) 57.2459 -DE/DX = 0.0 ! ! D31 D(2,3,12,16) 179.2634 -DE/DX = 0.0 ! ! D32 D(2,3,12,18) -63.9975 -DE/DX = 0.0 ! ! D33 D(8,3,12,13) -57.6823 -DE/DX = 0.0 ! ! D34 D(8,3,12,16) 64.3352 -DE/DX = 0.0 ! ! D35 D(8,3,12,18) -178.9257 -DE/DX = 0.0 ! ! D36 D(3,6,12,16) 132.339 -DE/DX = 0.0 ! ! D37 D(13,10,11,2) 65.1006 -DE/DX = 0.0 ! ! D38 D(13,10,11,5) 70.9656 -DE/DX = 0.0 ! ! D39 D(13,10,11,15) 169.0548 -DE/DX = 0.0 ! ! D40 D(13,10,11,21) -35.4225 -DE/DX = 0.0 ! ! D41 D(14,10,11,2) -103.9385 -DE/DX = 0.0 ! ! D42 D(14,10,11,5) -98.0735 -DE/DX = 0.0 ! ! D43 D(14,10,11,15) 0.0157 -DE/DX = 0.0 ! ! D44 D(14,10,11,21) 155.5384 -DE/DX = 0.0 ! ! D45 D(11,10,13,12) -0.0044 -DE/DX = 0.0 ! ! D46 D(11,10,13,17) -169.1259 -DE/DX = 0.0 ! ! D47 D(14,10,13,12) 169.1191 -DE/DX = 0.0 ! ! D48 D(14,10,13,17) -0.0024 -DE/DX = 0.0 ! ! D49 D(2,11,21,18) -68.1182 -DE/DX = 0.0 ! ! D50 D(2,11,21,22) 56.4805 -DE/DX = 0.0 ! ! D51 D(2,11,21,23) 171.3308 -DE/DX = 0.0 ! ! D52 D(5,11,21,18) -93.3958 -DE/DX = 0.0 ! ! D53 D(5,11,21,22) 31.203 -DE/DX = 0.0 ! ! D54 D(5,11,21,23) 146.0532 -DE/DX = 0.0 ! ! D55 D(10,11,21,18) 33.7005 -DE/DX = 0.0 ! ! D56 D(10,11,21,22) 158.2992 -DE/DX = 0.0 ! ! D57 D(10,11,21,23) -86.8505 -DE/DX = 0.0 ! ! D58 D(15,11,21,18) -169.6954 -DE/DX = 0.0 ! ! D59 D(15,11,21,22) -45.0967 -DE/DX = 0.0 ! ! D60 D(15,11,21,23) 69.7536 -DE/DX = 0.0 ! ! D61 D(3,12,13,10) -65.1044 -DE/DX = 0.0 ! ! D62 D(3,12,13,17) 103.9329 -DE/DX = 0.0 ! ! D63 D(6,12,13,10) -70.9591 -DE/DX = 0.0 ! ! D64 D(6,12,13,17) 98.0782 -DE/DX = 0.0 ! ! D65 D(16,12,13,10) -169.0693 -DE/DX = 0.0 ! ! D66 D(16,12,13,17) -0.032 -DE/DX = 0.0 ! ! D67 D(18,12,13,10) 35.4367 -DE/DX = 0.0 ! ! D68 D(18,12,13,17) -155.526 -DE/DX = 0.0 ! ! D69 D(3,12,18,19) -56.486 -DE/DX = 0.0 ! ! D70 D(3,12,18,20) -171.3368 -DE/DX = 0.0 ! ! D71 D(3,12,18,21) 68.1136 -DE/DX = 0.0 ! ! D72 D(6,12,18,19) -31.2115 -DE/DX = 0.0 ! ! D73 D(6,12,18,20) -146.0623 -DE/DX = 0.0 ! ! D74 D(6,12,18,21) 93.3881 -DE/DX = 0.0 ! ! D75 D(13,12,18,19) -158.3265 -DE/DX = 0.0 ! ! D76 D(13,12,18,20) 86.8227 -DE/DX = 0.0 ! ! D77 D(13,12,18,21) -33.7269 -DE/DX = 0.0 ! ! D78 D(16,12,18,19) 45.0976 -DE/DX = 0.0 ! ! D79 D(16,12,18,20) -69.7532 -DE/DX = 0.0 ! ! D80 D(16,12,18,21) 169.6973 -DE/DX = 0.0 ! ! D81 D(12,18,21,11) 0.0156 -DE/DX = 0.0 ! ! D82 D(12,18,21,22) -124.9521 -DE/DX = 0.0 ! ! D83 D(12,18,21,23) 119.6675 -DE/DX = 0.0 ! ! D84 D(19,18,21,11) 124.9846 -DE/DX = 0.0 ! ! D85 D(19,18,21,22) 0.0169 -DE/DX = 0.0 ! ! D86 D(19,18,21,23) -115.3635 -DE/DX = 0.0 ! ! D87 D(20,18,21,11) -119.6343 -DE/DX = 0.0 ! ! D88 D(20,18,21,22) 115.398 -DE/DX = 0.0 ! ! D89 D(20,18,21,23) 0.0176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C9H12O2|AT3815|31-Oct-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.4057328398,-0.0338077692,0.3177595902|C,0.6 123638219,-0.6861378126,-0.9745299461|C,0.6274586916,0.7128049196,-0.9 440377732|H,3.4501134132,-0.0378728469,-0.0183837633|H,0.2746544371,-1 .3812235568,-1.7192602783|H,0.3055618006,1.4466295717,-1.6580055856|H, 2.2430217764,-0.0556356009,1.4032741205|O,1.7617652872,1.1495953512,-0 .2265028149|O,1.7364328719,-1.1782114901,-0.2770576672|C,-0.6021797356 ,-0.7298851695,1.4376968867|C,-1.0037291696,-1.3527655164,0.2637180673 |C,-0.9736642398,1.359811523,0.3228109422|C,-0.5866167517,0.6776357811 ,1.4684008402|H,-0.1436369319,-1.2980713417,2.2416495329|H,-0.86156186 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 15:51:39 2017.