Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5112. 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 17-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.73672 1.16783 -0.25935 C -0.62932 -0.70613 -0.95191 H -0.27097 -1.45322 -1.63304 C -0.62778 0.67772 -0.97911 H -0.24599 1.40424 -1.66784 O -1.75129 -1.16129 -0.22353 C -2.40987 0.01535 0.31842 H -2.26164 0.0323 1.406 H -3.44983 0.01636 -0.03142 C 0.57953 -0.68489 1.45527 H 0.07573 -1.19744 2.26942 C 0.98123 -1.35768 0.32538 H 0.81257 -2.43062 0.23201 C 0.6019 0.73898 1.4342 H 0.11197 1.28987 2.23208 C 1.03107 1.36702 0.29096 H 0.88672 2.43876 0.15925 C 2.06939 -0.79622 -0.55848 H 1.99792 -1.19896 -1.58568 H 3.04056 -1.16752 -0.16484 C 2.09 0.74532 -0.58581 H 2.01329 1.11322 -1.62591 H 3.07686 1.1039 -0.22049 Add virtual bond connecting atoms C12 and C2 Dist= 4.07D+00. Add virtual bond connecting atoms C16 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and H3 Dist= 4.32D+00. Add virtual bond connecting atoms H22 and H5 Dist= 4.31D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.41 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4544 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0726 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3841 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.413 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1564 calculate D2E/DX2 analytically ! ! R7 R(3,19) 2.2836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0714 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.2 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.2783 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4532 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0978 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.375 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.4242 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3732 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0894 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5088 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1056 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1118 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5419 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1059 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1117 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 106.9407 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 133.1197 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.6088 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 85.1907 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.4559 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 108.2342 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 100.9752 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 103.9587 calculate D2E/DX2 analytically ! ! A9 A(1,4,2) 109.6713 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 111.8823 calculate D2E/DX2 analytically ! ! A11 A(1,4,16) 100.9193 calculate D2E/DX2 analytically ! ! A12 A(2,4,5) 133.7083 calculate D2E/DX2 analytically ! ! A13 A(2,4,16) 107.6232 calculate D2E/DX2 analytically ! ! A14 A(5,4,16) 83.6825 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 104.7684 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 106.9343 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 106.4805 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 108.5933 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 108.1373 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 108.7101 calculate D2E/DX2 analytically ! ! A21 A(6,7,9) 108.1416 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 116.3502 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 121.3746 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 119.3567 calculate D2E/DX2 analytically ! ! A25 A(12,10,14) 118.1924 calculate D2E/DX2 analytically ! ! A26 A(2,12,10) 96.9327 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 97.5333 calculate D2E/DX2 analytically ! ! A28 A(2,12,18) 94.5404 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 120.449 calculate D2E/DX2 analytically ! ! A30 A(10,12,18) 120.6326 calculate D2E/DX2 analytically ! ! A31 A(13,12,18) 115.2953 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 119.2771 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 118.3261 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 121.3662 calculate D2E/DX2 analytically ! ! A35 A(4,16,14) 95.8353 calculate D2E/DX2 analytically ! ! A36 A(4,16,17) 97.9628 calculate D2E/DX2 analytically ! ! A37 A(4,16,21) 93.7048 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 120.6099 calculate D2E/DX2 analytically ! ! A39 A(14,16,21) 120.9764 calculate D2E/DX2 analytically ! ! A40 A(17,16,21) 115.3469 calculate D2E/DX2 analytically ! ! A41 A(12,18,19) 111.2079 calculate D2E/DX2 analytically ! ! A42 A(12,18,20) 107.341 calculate D2E/DX2 analytically ! ! A43 A(12,18,21) 113.0609 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.2934 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.3991 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.1771 calculate D2E/DX2 analytically ! ! A47 A(3,19,18) 97.1256 calculate D2E/DX2 analytically ! ! A48 A(16,21,18) 113.0949 calculate D2E/DX2 analytically ! ! A49 A(16,21,22) 111.1469 calculate D2E/DX2 analytically ! ! A50 A(16,21,23) 107.406 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 110.3853 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 109.1777 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.2679 calculate D2E/DX2 analytically ! ! A54 A(5,22,21) 97.388 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 3.906 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 163.0324 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -109.4483 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -6.7743 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 110.1279 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -122.7884 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,19) 66.9892 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,19) -143.4981 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,19) -43.5839 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 150.6236 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) -2.1573 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,16) -100.433 calculate D2E/DX2 analytically ! ! D13 D(6,2,4,1) 0.6406 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,5) -152.1403 calculate D2E/DX2 analytically ! ! D15 D(6,2,4,16) 109.584 calculate D2E/DX2 analytically ! ! D16 D(12,2,4,1) -108.5654 calculate D2E/DX2 analytically ! ! D17 D(12,2,4,5) 98.6537 calculate D2E/DX2 analytically ! ! D18 D(12,2,4,16) 0.378 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -161.7966 calculate D2E/DX2 analytically ! ! D20 D(4,2,6,7) -4.9225 calculate D2E/DX2 analytically ! ! D21 D(12,2,6,7) 109.0652 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,10) -168.7956 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -46.7207 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,18) 69.566 calculate D2E/DX2 analytically ! ! D25 D(4,2,12,10) 57.218 calculate D2E/DX2 analytically ! ! D26 D(4,2,12,13) 179.293 calculate D2E/DX2 analytically ! ! D27 D(4,2,12,18) -64.4204 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,10) -57.687 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 64.388 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -179.3253 calculate D2E/DX2 analytically ! ! D31 D(2,3,19,18) 27.7776 calculate D2E/DX2 analytically ! ! D32 D(1,4,5,22) 143.3527 calculate D2E/DX2 analytically ! ! D33 D(2,4,5,22) -64.3019 calculate D2E/DX2 analytically ! ! D34 D(16,4,5,22) 44.0927 calculate D2E/DX2 analytically ! ! D35 D(1,4,16,14) 57.0641 calculate D2E/DX2 analytically ! ! D36 D(1,4,16,17) -65.017 calculate D2E/DX2 analytically ! ! D37 D(1,4,16,21) 178.7369 calculate D2E/DX2 analytically ! ! D38 D(2,4,16,14) -57.8334 calculate D2E/DX2 analytically ! ! D39 D(2,4,16,17) -179.9146 calculate D2E/DX2 analytically ! ! D40 D(2,4,16,21) 63.8393 calculate D2E/DX2 analytically ! ! D41 D(5,4,16,14) 168.1972 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,17) 46.116 calculate D2E/DX2 analytically ! ! D43 D(5,4,16,21) -70.1301 calculate D2E/DX2 analytically ! ! D44 D(4,5,22,21) -29.0613 calculate D2E/DX2 analytically ! ! D45 D(2,6,7,1) 7.1484 calculate D2E/DX2 analytically ! ! D46 D(2,6,7,8) -109.676 calculate D2E/DX2 analytically ! ! D47 D(2,6,7,9) 123.1596 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,2) 102.0781 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,13) -0.9057 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,18) -158.4432 calculate D2E/DX2 analytically ! ! D51 D(14,10,12,2) -65.9797 calculate D2E/DX2 analytically ! ! D52 D(14,10,12,13) -168.9635 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,18) 33.4991 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,15) -0.1622 calculate D2E/DX2 analytically ! ! D55 D(11,10,14,16) -168.7146 calculate D2E/DX2 analytically ! ! D56 D(12,10,14,15) 168.143 calculate D2E/DX2 analytically ! ! D57 D(12,10,14,16) -0.4095 calculate D2E/DX2 analytically ! ! D58 D(2,12,18,19) -56.1873 calculate D2E/DX2 analytically ! ! D59 D(2,12,18,20) -170.8679 calculate D2E/DX2 analytically ! ! D60 D(2,12,18,21) 68.671 calculate D2E/DX2 analytically ! ! D61 D(10,12,18,19) -157.0086 calculate D2E/DX2 analytically ! ! D62 D(10,12,18,20) 88.3108 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,21) -32.1503 calculate D2E/DX2 analytically ! ! D64 D(13,12,18,19) 44.3568 calculate D2E/DX2 analytically ! ! D65 D(13,12,18,20) -70.3238 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,21) 169.2151 calculate D2E/DX2 analytically ! ! D67 D(10,14,16,4) 65.3822 calculate D2E/DX2 analytically ! ! D68 D(10,14,16,17) 168.224 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,21) -32.4983 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,4) -102.92 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) -0.0782 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,21) 159.1995 calculate D2E/DX2 analytically ! ! D73 D(4,16,21,18) -68.3652 calculate D2E/DX2 analytically ! ! D74 D(4,16,21,22) 56.4527 calculate D2E/DX2 analytically ! ! D75 D(4,16,21,23) 171.108 calculate D2E/DX2 analytically ! ! D76 D(14,16,21,18) 30.7082 calculate D2E/DX2 analytically ! ! D77 D(14,16,21,22) 155.5261 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,23) -89.8187 calculate D2E/DX2 analytically ! ! D79 D(17,16,21,18) -168.9844 calculate D2E/DX2 analytically ! ! D80 D(17,16,21,22) -44.1665 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,23) 70.4888 calculate D2E/DX2 analytically ! ! D82 D(12,18,19,3) 31.3445 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,3) 147.2925 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,3) -94.9958 calculate D2E/DX2 analytically ! ! D85 D(12,18,21,16) 0.7946 calculate D2E/DX2 analytically ! ! D86 D(12,18,21,22) -124.4354 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,23) 120.3078 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,16) 126.0905 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) 0.8605 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) -114.3963 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,16) -118.6145 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 116.1556 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) 0.8987 calculate D2E/DX2 analytically ! ! D94 D(16,21,22,5) -32.0114 calculate D2E/DX2 analytically ! ! D95 D(18,21,22,5) 94.3173 calculate D2E/DX2 analytically ! ! D96 D(23,21,22,5) -147.9916 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 8 0 -1.736715 1.167826 -0.259354 2 6 0 -0.629323 -0.706129 -0.951909 3 1 0 -0.270967 -1.453222 -1.633043 4 6 0 -0.627776 0.677719 -0.979110 5 1 0 -0.245991 1.404235 -1.667844 6 8 0 -1.751291 -1.161286 -0.223530 7 6 0 -2.409872 0.015345 0.318424 8 1 0 -2.261643 0.032299 1.405999 9 1 0 -3.449828 0.016355 -0.031424 10 6 0 0.579531 -0.684888 1.455274 11 1 0 0.075729 -1.197444 2.269421 12 6 0 0.981227 -1.357681 0.325378 13 1 0 0.812569 -2.430621 0.232006 14 6 0 0.601898 0.738981 1.434195 15 1 0 0.111970 1.289868 2.232081 16 6 0 1.031073 1.367023 0.290962 17 1 0 0.886722 2.438757 0.159252 18 6 0 2.069387 -0.796224 -0.558475 19 1 0 1.997923 -1.198963 -1.585681 20 1 0 3.040563 -1.167517 -0.164836 21 6 0 2.089999 0.745323 -0.585814 22 1 0 2.013286 1.113222 -1.625913 23 1 0 3.076857 1.103897 -0.220491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.284219 0.000000 3 H 3.302322 1.072619 0.000000 4 C 1.409964 1.384116 2.257399 0.000000 5 H 2.064459 2.261226 2.857778 1.071420 0.000000 6 O 2.329433 1.412981 2.064779 2.283665 3.306640 7 C 1.454366 2.303177 3.246510 2.301782 3.249101 8 H 2.082876 2.961330 3.924964 2.962235 3.923464 9 H 2.076679 3.053608 3.850974 3.049506 3.855989 10 C 3.426003 2.693754 3.294144 3.039821 3.847049 11 H 3.908217 3.333985 3.926174 3.816295 4.730147 12 C 3.755969 2.156352 2.326485 2.904037 3.620384 13 H 4.437241 2.540587 2.368072 3.633617 4.408639 14 C 2.919097 3.049220 3.869832 2.709224 3.283919 15 H 3.104799 3.830315 4.755036 3.351671 3.917988 16 C 2.828989 2.932508 3.653886 2.200001 2.338632 17 H 2.944982 3.663793 4.438476 2.586663 2.385698 18 C 4.293411 2.728726 2.657743 3.102278 3.381375 19 H 4.616097 2.747176 2.283583 3.283924 3.437810 20 H 5.318378 3.781590 3.633661 4.186245 4.435581 21 C 3.863784 3.104102 3.391821 2.746917 2.657405 22 H 3.991613 3.278369 3.435767 2.753766 2.278328 23 H 4.814153 4.188906 4.443207 3.805448 3.636805 6 7 8 9 10 6 O 0.000000 7 C 1.453239 0.000000 8 H 2.083379 1.097761 0.000000 9 H 2.075758 1.097225 1.864999 0.000000 10 C 2.911712 3.274032 2.930709 4.351752 0.000000 11 H 3.090973 3.384591 2.778682 4.381409 1.085986 12 C 2.794016 3.658524 3.689985 4.652906 1.375018 13 H 2.896913 4.046522 4.110354 4.921902 2.144359 14 C 3.449140 3.292317 2.949587 4.368834 1.424201 15 H 3.938264 3.412650 2.810326 4.408140 2.172948 16 C 3.794548 3.697011 3.723812 4.691131 2.402051 17 H 4.479503 4.094605 4.154229 4.970921 3.395762 18 C 3.852666 4.635877 4.827363 5.603553 2.507439 19 H 3.989170 4.952658 5.348837 5.794023 3.394631 20 H 4.792218 5.598209 5.658663 6.598828 2.985693 21 C 4.303710 4.647510 4.838648 5.615018 2.914285 22 H 4.616504 4.954806 5.351252 5.795785 3.844810 23 H 5.333111 5.619570 5.682726 6.619374 3.499225 11 12 13 14 15 11 H 0.000000 12 C 2.150559 0.000000 13 H 2.492934 1.090121 0.000000 14 C 2.173522 2.401949 3.396471 0.000000 15 H 2.487856 3.376483 4.281726 1.086337 0.000000 16 C 3.376903 2.725377 3.804382 1.373175 2.149104 17 H 4.281645 3.801246 4.870486 2.143792 2.493352 18 C 3.483195 1.510140 2.208100 2.912235 3.996306 19 H 4.307742 2.170486 2.495202 3.850216 4.932181 20 H 3.836241 2.125403 2.591693 3.484067 4.512273 21 C 3.997999 2.546031 3.519556 2.508968 3.485636 22 H 4.926148 3.313313 4.177608 3.390624 4.304686 23 H 4.527980 3.278567 4.221916 2.999429 3.852304 16 17 18 19 20 16 C 0.000000 17 H 1.089403 0.000000 18 C 2.545442 3.518370 0.000000 19 H 3.322781 4.184802 1.105648 0.000000 20 H 3.266450 4.212989 1.111752 1.762637 0.000000 21 C 1.508831 2.206970 1.541927 2.188255 2.177097 22 H 2.168771 2.492590 2.188277 2.312586 2.896863 23 H 2.125100 2.592826 2.177083 2.886348 2.272386 21 22 23 21 C 0.000000 22 H 1.105912 0.000000 23 H 1.111722 1.762521 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 8 0 1.736715 -1.167826 -0.259354 2 6 0 0.629323 0.706129 -0.951909 3 1 0 0.270967 1.453222 -1.633043 4 6 0 0.627776 -0.677719 -0.979110 5 1 0 0.245991 -1.404235 -1.667844 6 8 0 1.751291 1.161286 -0.223530 7 6 0 2.409872 -0.015345 0.318424 8 1 0 2.261643 -0.032299 1.405999 9 1 0 3.449828 -0.016355 -0.031424 10 6 0 -0.579531 0.684888 1.455274 11 1 0 -0.075729 1.197444 2.269421 12 6 0 -0.981227 1.357681 0.325378 13 1 0 -0.812569 2.430621 0.232006 14 6 0 -0.601898 -0.738981 1.434195 15 1 0 -0.111970 -1.289868 2.232081 16 6 0 -1.031073 -1.367023 0.290962 17 1 0 -0.886722 -2.438757 0.159252 18 6 0 -2.069387 0.796224 -0.558475 19 1 0 -1.997923 1.198963 -1.585681 20 1 0 -3.040563 1.167517 -0.164836 21 6 0 -2.089999 -0.745323 -0.585814 22 1 0 -2.013286 -1.113222 -1.625913 23 1 0 -3.076857 -1.103897 -0.220491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9527455 1.0816282 0.9925464 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.281915590903 -2.206871709779 -0.490108146696 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.189248419593 1.334390279936 -1.798847428656 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.512053893121 2.746191528044 -3.086004148453 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 1.186324695402 -1.280703449250 -1.850249869197 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.464855436881 -2.653619632716 -3.151768507604 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 3.309460774002 2.194512099691 -0.422410597711 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.553998230057 -0.028998401046 0.601734038911 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 4.273886011212 -0.061036783855 2.656952937884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.519230260077 -0.030907263313 -0.059382869227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.095154579929 1.294250884815 2.750069193082 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.143106656997 2.262841236862 4.288584054992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 -1.854249854067 2.565645491206 0.614875194439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.535532177498 4.593208209484 0.438427685959 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.137422411399 -1.396471569153 2.710235655927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.211592793103 -2.437497241854 4.218021681190 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -1.948445768739 -2.583298850523 0.549838379849 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.675662157903 -4.608582630982 0.300942550887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.910574371792 1.504645775759 -1.055364917291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -3.775526890924 2.265712172377 -2.996502939347 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.745830953339 2.206288083891 -0.311495012068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -3.949525760929 -1.408455870478 -1.107028140037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -3.804559284602 -2.103684242661 -3.072530401126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.814417195339 -2.086062302174 -0.416667719993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 382.1892556026 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) = -0.720360641390E-02 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -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 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=1.20D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.05D-03 Max=3.14D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.90D-04 Max=1.02D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.65D-04 Max=2.83D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.28D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=7.68D-06 Max=8.78D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.97D-06 Max=3.02D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=4.85D-07 Max=7.51D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.10D-07 Max=1.02D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 3 RMS=1.45D-08 Max=1.11D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.65D-09 Max=1.23D-08 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 -- -1.16708 -1.08736 -1.05783 -0.96504 -0.95399 Alpha occ. eigenvalues -- -0.94799 -0.86968 -0.80225 -0.79017 -0.76436 Alpha occ. eigenvalues -- -0.65904 -0.63386 -0.62248 -0.60105 -0.58316 Alpha occ. eigenvalues -- -0.56812 -0.55447 -0.52998 -0.50539 -0.49886 Alpha occ. eigenvalues -- -0.49287 -0.48504 -0.46376 -0.46242 -0.44408 Alpha occ. eigenvalues -- -0.43037 -0.42337 -0.38947 -0.31083 -0.29938 Alpha virt. eigenvalues -- 0.01651 0.02270 0.06108 0.08313 0.08815 Alpha virt. eigenvalues -- 0.11241 0.14376 0.14857 0.16299 0.17044 Alpha virt. eigenvalues -- 0.17289 0.18398 0.18456 0.18887 0.19190 Alpha virt. eigenvalues -- 0.20318 0.20819 0.20859 0.21228 0.21768 Alpha virt. eigenvalues -- 0.22012 0.22677 0.23036 0.23539 0.24047 Alpha virt. eigenvalues -- 0.24159 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16708 -1.08736 -1.05783 -0.96504 -0.95399 1 1 O 1S 0.47051 -0.15362 -0.62061 -0.05769 0.06767 2 1PX -0.06392 -0.03293 0.06090 -0.16837 0.13962 3 1PY 0.21186 -0.05357 -0.08715 -0.04415 0.04188 4 1PZ -0.02460 -0.00935 0.02864 -0.14379 0.09097 5 2 C 1S 0.30078 0.08489 0.15992 0.36611 -0.23828 6 1PX 0.13505 -0.09720 0.12117 -0.00908 0.00501 7 1PY -0.07607 -0.01478 0.11226 -0.07832 0.05273 8 1PZ 0.09532 -0.00425 0.07896 -0.06022 0.00340 9 3 H 1S 0.07488 0.05979 0.06754 0.16674 -0.08793 10 4 C 1S 0.30204 0.07884 -0.15864 0.36056 -0.22937 11 1PX 0.13679 -0.09832 -0.11797 -0.00618 -0.00013 12 1PY 0.07089 0.01957 0.11784 0.08457 -0.05925 13 1PZ 0.09999 -0.00640 -0.07609 -0.05588 0.00144 14 5 H 1S 0.07469 0.05773 -0.06780 0.16061 -0.07935 15 6 O 1S 0.46503 -0.14157 0.62555 -0.06349 0.07910 16 1PX -0.06585 -0.03453 -0.06092 -0.17126 0.14521 17 1PY -0.20941 0.05269 -0.08938 0.05234 -0.04919 18 1PZ -0.02963 -0.00881 -0.02926 -0.14345 0.09178 19 7 C 1S 0.32540 -0.12439 0.00433 -0.34374 0.27313 20 1PX -0.15289 0.02553 0.00036 -0.02619 0.02853 21 1PY 0.00199 0.00138 0.24778 -0.00145 0.00382 22 1PZ -0.11639 0.03758 0.00297 -0.03179 -0.00225 23 8 H 1S 0.10520 -0.03415 0.00148 -0.17045 0.11028 24 9 H 1S 0.09805 -0.04833 0.00153 -0.15819 0.13352 25 10 C 1S 0.07874 0.31613 0.02090 -0.31519 -0.29787 26 1PX 0.00649 -0.04488 0.00352 -0.00218 -0.02997 27 1PY -0.01360 -0.04925 0.01791 0.07799 0.05316 28 1PZ -0.03361 -0.10869 -0.01232 -0.00537 0.00710 29 11 H 1S 0.02602 0.09015 0.01080 -0.13157 -0.12765 30 12 C 1S 0.07976 0.34598 0.04596 -0.06162 -0.05766 31 1PX 0.01938 -0.03268 0.01633 -0.03176 -0.13013 32 1PY -0.02819 -0.10632 0.00321 0.04117 0.01873 33 1PZ -0.00135 0.01225 -0.00405 -0.13869 -0.12685 34 13 H 1S 0.02833 0.11143 0.02648 -0.00295 -0.02338 35 14 C 1S 0.07759 0.31567 -0.02685 -0.33295 -0.27269 36 1PX 0.00655 -0.04355 -0.00166 -0.00169 -0.03557 37 1PY 0.01520 0.05421 0.01607 -0.06544 -0.06992 38 1PZ -0.03237 -0.10632 0.01447 0.00017 -0.00630 39 15 H 1S 0.02542 0.09000 -0.01232 -0.13913 -0.11694 40 16 C 1S 0.07696 0.34307 -0.05122 -0.09741 -0.00452 41 1PX 0.01880 -0.02865 -0.01404 -0.03424 -0.13196 42 1PY 0.02754 0.10741 0.00075 -0.03531 -0.01271 43 1PZ -0.00017 0.01536 0.00347 -0.14001 -0.12745 44 17 H 1S 0.02698 0.10993 -0.02736 -0.01988 0.00198 45 18 C 1S 0.05299 0.35915 0.01323 0.14066 0.35966 46 1PX 0.01987 0.06103 0.00817 -0.00574 -0.05938 47 1PY -0.00840 -0.05674 0.01149 -0.01612 -0.07837 48 1PZ 0.00940 0.05247 0.00292 -0.05276 -0.03990 49 19 H 1S 0.02172 0.13675 0.00825 0.09120 0.16347 50 20 H 1S 0.01719 0.13881 0.00499 0.05378 0.16803 51 21 C 1S 0.05246 0.35772 -0.02156 0.12338 0.38860 52 1PX 0.01960 0.06157 -0.00858 -0.01035 -0.04967 53 1PY 0.00788 0.05407 0.01028 0.02853 0.06393 54 1PZ 0.00961 0.05447 -0.00370 -0.05578 -0.03140 55 22 H 1S 0.02157 0.13628 -0.01137 0.08300 0.17678 56 23 H 1S 0.01696 0.13792 -0.00837 0.04641 0.18181 6 7 8 9 10 O O O O O Eigenvalues -- -0.94799 -0.86968 -0.80225 -0.79017 -0.76436 1 1 O 1S 0.09800 -0.36761 -0.11715 -0.04703 0.03195 2 1PX 0.06761 0.10620 -0.29209 -0.11463 0.00793 3 1PY 0.02541 0.16796 -0.05558 -0.01973 -0.03710 4 1PZ 0.03526 0.08571 -0.22675 -0.07031 0.02563 5 2 C 1S 0.05234 0.24051 -0.33261 -0.09857 -0.04489 6 1PX -0.05136 -0.12885 -0.01891 -0.01619 -0.06073 7 1PY 0.06439 -0.21282 -0.23497 -0.06916 0.07318 8 1PZ 0.00626 -0.10312 0.03607 -0.01543 0.03049 9 3 H 1S 0.06474 0.09441 -0.25659 -0.05410 0.01651 10 4 C 1S -0.10557 0.23992 0.33638 0.10071 -0.02976 11 1PX 0.04794 -0.12795 0.01569 0.01569 -0.05698 12 1PY 0.05103 0.21775 -0.23090 -0.06835 -0.08445 13 1PZ 0.00230 -0.09521 -0.04311 0.00957 0.02465 14 5 H 1S -0.08674 0.09395 0.25720 0.05578 0.02918 15 6 O 1S -0.09027 -0.37154 0.11181 0.04708 0.03582 16 1PX -0.03726 0.10336 0.29053 0.11657 0.02417 17 1PY 0.01792 -0.17074 -0.06766 -0.02410 0.03249 18 1PZ -0.01040 0.07870 0.22302 0.06717 0.04072 19 7 C 1S 0.03070 0.45260 0.00079 0.00055 0.04377 20 1PX 0.00291 0.09937 0.00197 0.00146 0.02674 21 1PY -0.06687 -0.00377 0.27208 0.10028 0.00731 22 1PZ 0.00140 0.08102 0.00466 0.00025 0.01624 23 8 H 1S 0.01448 0.23838 0.00072 -0.00076 0.02008 24 9 H 1S 0.01471 0.24058 0.00044 0.00091 0.03287 25 10 C 1S 0.22594 -0.03712 0.16444 -0.25451 -0.20497 26 1PX -0.03283 0.02024 -0.01196 -0.02830 -0.07643 27 1PY 0.16530 -0.00080 0.10077 -0.16941 0.22847 28 1PZ -0.09410 -0.00233 -0.00723 0.01378 -0.21005 29 11 H 1S 0.09991 -0.01162 0.09646 -0.16256 -0.14390 30 12 C 1S 0.45097 -0.02415 0.08490 -0.04461 0.36316 31 1PX -0.02461 0.02828 -0.00561 -0.18840 0.01431 32 1PY 0.01552 -0.00448 -0.01473 0.00867 0.13903 33 1PZ 0.01980 -0.02790 0.13008 -0.21958 -0.02990 34 13 H 1S 0.21387 -0.01097 0.01835 -0.02228 0.25134 35 14 C 1S -0.23769 -0.03404 -0.15436 0.25769 -0.20468 36 1PX 0.03544 0.01934 0.01768 0.02277 -0.08309 37 1PY 0.15920 -0.00201 0.11012 -0.16601 -0.22003 38 1PZ 0.09924 -0.00324 0.01736 -0.01441 -0.21674 39 15 H 1S -0.10477 -0.01029 -0.09088 0.16456 -0.14381 40 16 C 1S -0.44993 -0.01965 -0.10075 0.03582 0.36154 41 1PX 0.01174 0.02685 0.00177 0.18667 0.01516 42 1PY 0.01491 0.00299 -0.00270 0.00009 -0.13862 43 1PZ -0.02357 -0.02561 -0.12639 0.22238 -0.03470 44 17 H 1S -0.21412 -0.00802 -0.03075 0.01578 0.25153 45 18 C 1S 0.25990 -0.05579 -0.03026 0.35595 -0.14082 46 1PX 0.06259 0.02925 -0.00674 -0.02805 0.16608 47 1PY 0.14022 0.00695 -0.02091 0.19048 0.15057 48 1PZ 0.05487 -0.01843 0.03508 -0.02793 0.11626 49 19 H 1S 0.12163 -0.00947 -0.04308 0.21269 -0.08919 50 20 H 1S 0.12228 -0.04105 -0.00687 0.20230 -0.09522 51 21 C 1S -0.22957 -0.05246 0.03663 -0.35161 -0.14582 52 1PX -0.06337 0.02909 0.00069 0.02910 0.16197 53 1PY 0.14941 -0.00911 -0.01316 0.19272 -0.15632 54 1PZ -0.05105 -0.01783 -0.03875 0.03234 0.11143 55 22 H 1S -0.10954 -0.00772 0.04618 -0.20997 -0.09056 56 23 H 1S -0.10717 -0.03902 0.01101 -0.19987 -0.09922 11 12 13 14 15 O O O O O Eigenvalues -- -0.65904 -0.63386 -0.62248 -0.60105 -0.58316 1 1 O 1S -0.15070 -0.07478 0.10159 0.02125 -0.07492 2 1PX -0.06704 -0.24425 -0.10590 -0.13812 -0.25415 3 1PY 0.26945 0.06454 -0.18289 -0.02986 -0.08410 4 1PZ 0.03903 0.20494 0.19891 -0.12596 -0.14991 5 2 C 1S -0.06346 -0.01875 0.02825 0.03876 0.04620 6 1PX 0.11293 -0.01066 -0.16556 -0.11925 0.17656 7 1PY -0.26435 -0.01735 0.09173 0.03028 0.15323 8 1PZ 0.19559 0.19616 0.06111 -0.05785 0.04120 9 3 H 1S -0.26014 -0.08173 0.06701 0.09604 0.02558 10 4 C 1S -0.06392 -0.01846 0.02603 -0.04372 0.04578 11 1PX 0.11512 -0.00932 -0.16695 0.12177 0.17588 12 1PY 0.25730 0.01012 -0.09320 0.03183 -0.15473 13 1PZ 0.20367 0.19533 0.05687 0.06564 0.03840 14 5 H 1S -0.26024 -0.07926 0.06929 -0.10498 0.02174 15 6 O 1S -0.15018 -0.07545 0.10101 -0.02790 -0.07423 16 1PX -0.07110 -0.24193 -0.10238 0.14549 -0.25292 17 1PY -0.26829 -0.06872 0.17582 -0.04910 0.09223 18 1PZ 0.02925 0.20717 0.20347 0.11733 -0.14336 19 7 C 1S -0.09725 -0.00032 0.03109 -0.00122 0.12643 20 1PX -0.24782 -0.30646 -0.08102 0.00241 0.19917 21 1PY 0.00241 -0.00135 -0.00426 0.16514 -0.00492 22 1PZ -0.11698 0.32938 0.34792 -0.01133 0.28544 23 8 H 1S -0.11586 0.24167 0.24605 -0.01054 0.24504 24 9 H 1S -0.18165 -0.25728 -0.10254 0.00303 0.14074 25 10 C 1S -0.05379 -0.00935 -0.04711 -0.21796 -0.01895 26 1PX -0.10352 0.15631 -0.03045 -0.05010 -0.07461 27 1PY -0.02279 0.11284 -0.16983 -0.11486 0.05160 28 1PZ -0.16495 0.12701 -0.18120 -0.14091 -0.03239 29 11 H 1S -0.14212 0.14171 -0.16875 -0.23098 -0.03023 30 12 C 1S 0.02550 0.00779 -0.04991 0.21776 -0.01549 31 1PX -0.05959 0.08764 0.03296 0.04532 -0.05131 32 1PY -0.14245 0.18600 -0.24644 0.17563 0.00011 33 1PZ 0.05529 -0.03851 -0.07682 -0.13759 0.11694 34 13 H 1S -0.09314 0.13334 -0.17265 0.24157 -0.01810 35 14 C 1S -0.05670 -0.00497 -0.03589 0.21898 -0.01272 36 1PX -0.10362 0.15243 -0.02475 0.04818 -0.07728 37 1PY 0.03220 -0.12419 0.16956 -0.12200 -0.05113 38 1PZ -0.16439 0.12480 -0.17151 0.14104 -0.03198 39 15 H 1S -0.14440 0.14525 -0.15900 0.23393 -0.02582 40 16 C 1S 0.02903 0.00708 -0.05829 -0.21585 -0.01818 41 1PX -0.05474 0.08069 0.03725 -0.03984 -0.05652 42 1PY 0.13827 -0.18760 0.25453 0.16882 0.00893 43 1PZ 0.05634 -0.04047 -0.06057 0.14199 0.12055 44 17 H 1S -0.08834 0.13305 -0.18188 -0.23888 -0.02878 45 18 C 1S 0.00810 0.01706 -0.00949 -0.17389 0.00164 46 1PX -0.00127 -0.06595 0.17595 0.17836 -0.25174 47 1PY -0.06439 0.07660 -0.14174 -0.06956 -0.01970 48 1PZ 0.15733 -0.14290 0.00686 0.06799 0.25321 49 19 H 1S -0.11698 0.10904 -0.03460 -0.13277 -0.17961 50 20 H 1S 0.02452 0.03139 -0.13764 -0.18513 0.20830 51 21 C 1S 0.00371 0.01678 -0.00272 0.17435 0.00596 52 1PX 0.00238 -0.06826 0.17371 -0.17812 -0.25496 53 1PY 0.06056 -0.06957 0.13410 -0.06333 0.01634 54 1PZ 0.16021 -0.14485 0.00987 -0.07836 0.25328 55 22 H 1S -0.11979 0.10788 -0.02812 0.13622 -0.17945 56 23 H 1S 0.01980 0.03312 -0.13159 0.18393 0.21129 16 17 18 19 20 O O O O O Eigenvalues -- -0.56812 -0.55447 -0.52998 -0.50539 -0.49886 1 1 O 1S 0.07592 -0.14245 0.04572 -0.05026 0.10274 2 1PX -0.27071 -0.21629 0.05366 0.02713 -0.01264 3 1PY -0.11377 0.09032 -0.07419 0.13857 -0.24543 4 1PZ -0.17452 -0.24153 0.04575 -0.01612 0.01546 5 2 C 1S 0.17793 -0.06618 0.02316 -0.06634 0.04472 6 1PX -0.19825 0.18727 -0.06778 0.00707 -0.04288 7 1PY 0.11922 0.14669 -0.06587 0.00496 -0.33486 8 1PZ -0.21349 0.21204 0.00663 0.00662 0.17264 9 3 H 1S 0.30034 -0.09019 -0.01163 -0.02193 -0.22182 10 4 C 1S -0.17859 -0.06420 0.01870 0.05879 0.05383 11 1PX 0.20324 0.18428 -0.06489 -0.00341 -0.03852 12 1PY 0.10829 -0.15658 0.06757 -0.03972 0.32651 13 1PZ 0.21831 0.20080 0.00916 -0.03147 0.18010 14 5 H 1S -0.30155 -0.08385 -0.01508 0.05157 -0.21479 15 6 O 1S -0.07732 -0.13921 0.04152 0.03401 0.11163 16 1PX 0.26478 -0.22654 0.05594 -0.02159 -0.01040 17 1PY -0.11894 -0.07570 0.06453 0.09786 0.26915 18 1PZ 0.16796 -0.24323 0.05299 0.01931 0.02415 19 7 C 1S 0.00070 0.09114 -0.02139 0.00361 -0.06138 20 1PX 0.00402 0.25800 0.06228 -0.02625 0.33720 21 1PY 0.32632 -0.00474 0.00436 -0.07681 -0.01022 22 1PZ 0.00904 -0.06209 -0.03920 -0.00942 0.06934 23 8 H 1S 0.00302 -0.01700 -0.04935 -0.00171 -0.00884 24 9 H 1S 0.00086 0.24213 0.04328 -0.01529 0.20333 25 10 C 1S 0.09954 0.00507 0.00032 -0.02459 -0.04014 26 1PX 0.07185 0.04587 0.00657 0.14890 0.12081 27 1PY 0.04558 -0.05076 0.29972 0.01485 0.12965 28 1PZ 0.10023 -0.07370 -0.24130 0.24489 0.16508 29 11 H 1S 0.14140 -0.03912 -0.02931 0.17840 0.15899 30 12 C 1S -0.12262 0.01223 -0.01999 -0.07531 0.01209 31 1PX 0.05891 0.08647 0.27099 0.11245 -0.03055 32 1PY -0.06320 -0.04034 -0.04037 0.41237 0.02656 33 1PZ -0.00539 -0.05209 0.30059 -0.08844 -0.10492 34 13 H 1S -0.09524 -0.00842 -0.03059 0.28505 0.02420 35 14 C 1S -0.09882 0.00351 -0.00253 0.02824 -0.03629 36 1PX -0.06914 0.04749 -0.00684 -0.16335 0.09773 37 1PY 0.06016 0.05217 -0.29114 0.03189 -0.13522 38 1PZ -0.09628 -0.07350 -0.25217 -0.25416 0.13227 39 15 H 1S -0.14259 -0.04069 -0.03397 -0.18922 0.13812 40 16 C 1S 0.12237 0.01379 -0.01832 0.07463 0.02045 41 1PX -0.06240 0.09022 0.26901 -0.09854 -0.04631 42 1PY -0.05785 0.03640 0.02041 0.41443 0.02489 43 1PZ -0.00577 -0.05304 0.30395 0.11242 -0.09126 44 17 H 1S 0.09312 -0.00453 -0.02808 -0.28707 -0.00916 45 18 C 1S 0.03395 0.01936 -0.00943 -0.03661 0.04657 46 1PX -0.02592 0.19064 -0.21561 -0.07682 0.11487 47 1PY 0.00875 -0.04588 -0.24307 0.02000 -0.13465 48 1PZ -0.11213 -0.24572 -0.21712 -0.22091 0.09649 49 19 H 1S 0.10249 0.16300 0.06918 0.13601 -0.08499 50 20 H 1S 0.00746 -0.18218 0.01816 -0.02148 -0.05737 51 21 C 1S -0.03385 0.01626 -0.00962 0.03321 0.05023 52 1PX 0.03369 0.19765 -0.20887 0.07111 0.12508 53 1PY 0.00335 0.05056 0.25610 0.00855 0.12898 54 1PZ 0.11258 -0.24315 -0.20678 0.20930 0.13059 55 22 H 1S -0.10196 0.16274 0.06571 -0.12685 -0.10237 56 23 H 1S -0.01317 -0.18568 0.02131 0.01836 -0.05449 21 22 23 24 25 O O O O O Eigenvalues -- -0.49287 -0.48504 -0.46376 -0.46242 -0.44408 1 1 O 1S 0.06468 -0.18841 -0.05051 0.02340 -0.01375 2 1PX -0.00316 -0.23226 0.20134 0.16197 0.20315 3 1PY -0.15018 0.55087 0.18738 -0.02506 0.13940 4 1PZ 0.04199 0.10835 -0.29093 -0.27716 -0.38879 5 2 C 1S 0.02980 -0.07332 -0.01981 -0.02672 0.04037 6 1PX -0.03590 -0.10588 -0.18139 0.18945 -0.11437 7 1PY -0.20500 0.03790 0.05239 -0.16512 0.05039 8 1PZ 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0.179693 6 O -0.424769 7 C 0.213034 8 H 0.126358 9 H 0.127448 10 C -0.176972 11 H 0.143538 12 C -0.097573 13 H 0.132801 14 C -0.168781 15 H 0.142987 16 C -0.106055 17 H 0.132983 18 C -0.264424 19 H 0.129094 20 H 0.142678 21 C -0.262160 22 H 0.128966 23 H 0.142422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.420902 2 C 0.180220 4 C 0.179109 6 O -0.424769 7 C 0.466840 10 C -0.033434 12 C 0.035229 14 C -0.025794 16 C 0.026927 18 C 0.007348 21 C 0.009228 APT charges: 1 1 O -0.420902 2 C 0.001215 3 H 0.179005 4 C -0.000584 5 H 0.179693 6 O -0.424769 7 C 0.213034 8 H 0.126358 9 H 0.127448 10 C -0.176972 11 H 0.143538 12 C -0.097573 13 H 0.132801 14 C -0.168781 15 H 0.142987 16 C -0.106055 17 H 0.132983 18 C -0.264424 19 H 0.129094 20 H 0.142678 21 C -0.262160 22 H 0.128966 23 H 0.142422 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.420902 2 C 0.180220 4 C 0.179109 6 O -0.424769 7 C 0.466840 10 C -0.033434 12 C 0.035229 14 C -0.025794 16 C 0.026927 18 C 0.007348 21 C 0.009228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1335 Y= 0.0165 Z= -0.8377 Tot= 1.4095 N-N= 3.821892556026D+02 E-N=-6.881270138602D+02 KE=-3.753838708966D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.167083 -1.025567 2 O -1.087364 -1.118523 3 O -1.057826 -0.868625 4 O -0.965039 -0.964704 5 O -0.953988 -0.974003 6 O -0.947988 -0.985991 7 O -0.869682 -0.802891 8 O -0.802254 -0.743547 9 O -0.790170 -0.812483 10 O -0.764357 -0.794356 11 O -0.659040 -0.634788 12 O -0.633863 -0.604919 13 O -0.622484 -0.605807 14 O -0.601046 -0.640285 15 O -0.583162 -0.550923 16 O -0.568120 -0.542986 17 O -0.554470 -0.509754 18 O -0.529982 -0.500132 19 O -0.505388 -0.529750 20 O -0.498864 -0.480746 21 O -0.492869 -0.496819 22 O -0.485038 -0.338713 23 O -0.463760 -0.423006 24 O -0.462422 -0.466307 25 O -0.444080 -0.400945 26 O -0.430366 -0.450294 27 O -0.423371 -0.445996 28 O -0.389474 -0.387237 29 O -0.310828 -0.371298 30 O -0.299379 -0.297799 31 V 0.016512 -0.300568 32 V 0.022697 -0.283371 33 V 0.061079 -0.190155 34 V 0.083130 -0.150789 35 V 0.088149 -0.258359 36 V 0.112413 -0.134170 37 V 0.143764 -0.214592 38 V 0.148571 -0.228225 39 V 0.162988 -0.128546 40 V 0.170439 -0.188421 41 V 0.172888 -0.221341 42 V 0.183984 -0.199364 43 V 0.184559 -0.270727 44 V 0.188872 -0.271086 45 V 0.191905 -0.245573 46 V 0.203183 -0.223318 47 V 0.208193 -0.244515 48 V 0.208591 -0.249935 49 V 0.212283 -0.253237 50 V 0.217684 -0.270442 51 V 0.220122 -0.264530 52 V 0.226769 -0.262645 53 V 0.230358 -0.258526 54 V 0.235387 -0.242541 55 V 0.240473 -0.244231 56 V 0.241590 -0.216122 Total kinetic energy from orbitals=-3.753838708966D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.801 0.152 82.473 5.115 0.605 66.393 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 8 -0.000023007 0.000025607 -0.000017043 2 6 -0.010751738 0.004355525 -0.008493550 3 1 0.000008195 0.000001868 -0.000000627 4 6 -0.009874139 -0.004081023 -0.007628580 5 1 -0.000001747 -0.000040696 0.000040913 6 8 -0.000011447 -0.000003270 -0.000029386 7 6 -0.000033322 -0.000024156 0.000029064 8 1 0.000014283 0.000008700 -0.000000346 9 1 0.000017928 -0.000004710 0.000003996 10 6 -0.000024903 0.000030065 0.000038843 11 1 0.000006670 -0.000010259 -0.000011067 12 6 0.010778633 -0.004315343 0.008478828 13 1 -0.000009914 -0.000035153 0.000011569 14 6 -0.000009757 -0.000033379 0.000032176 15 1 0.000002907 0.000011474 -0.000005577 16 6 0.009922621 0.004091538 0.007557919 17 1 -0.000007922 0.000021015 0.000000451 18 6 0.000008606 -0.000037986 0.000050247 19 1 0.000002501 0.000002538 -0.000021399 20 1 -0.000016337 0.000011128 -0.000015367 21 6 -0.000017855 0.000028123 -0.000035076 22 1 0.000009454 0.000001554 0.000010329 23 1 0.000010291 -0.000003161 0.000003685 ------------------------------------------------------------------- Cartesian Forces: Max 0.010778633 RMS 0.003314651 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011929751 RMS 0.001341900 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 --- -0.04717 0.00084 0.00241 0.00385 0.00479 Eigenvalues --- 0.00601 0.00976 0.01051 0.01202 0.01496 Eigenvalues --- 0.01643 0.01725 0.01997 0.02064 0.02238 Eigenvalues --- 0.02504 0.02549 0.02880 0.03051 0.03089 Eigenvalues --- 0.03209 0.03477 0.04038 0.04318 0.05139 Eigenvalues --- 0.05279 0.05410 0.05665 0.05706 0.06003 Eigenvalues --- 0.07030 0.07615 0.08513 0.08890 0.09165 Eigenvalues --- 0.10244 0.10365 0.10480 0.12118 0.18653 Eigenvalues --- 0.22412 0.22605 0.22821 0.23486 0.23898 Eigenvalues --- 0.25118 0.25239 0.25567 0.26408 0.26592 Eigenvalues --- 0.26760 0.27592 0.28136 0.29873 0.30049 Eigenvalues --- 0.30548 0.32315 0.33245 0.35941 0.42043 Eigenvalues --- 0.52054 0.52814 0.59390 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D14 D53 1 -0.55816 -0.53860 -0.15536 0.15329 0.12135 R16 D19 D12 D69 D2 1 -0.12024 0.12006 -0.11862 -0.11767 -0.11507 RFO step: Lambda0=4.418310203D-03 Lambda=-1.78449392D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01735940 RMS(Int)= 0.00092598 Iteration 2 RMS(Cart)= 0.00068173 RMS(Int)= 0.00057016 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00057016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66445 0.00012 0.00000 0.00020 0.00031 2.66476 R2 2.74835 -0.00022 0.00000 -0.00149 -0.00176 2.74659 R3 2.02696 0.00033 0.00000 0.00270 0.00285 2.02981 R4 2.61560 -0.00090 0.00000 0.02948 0.02905 2.64465 R5 2.67015 0.00010 0.00000 0.00055 0.00066 2.67081 R6 4.07491 0.01193 0.00000 -0.08739 -0.08785 3.98706 R7 4.31535 0.00168 0.00000 0.07639 0.07710 4.39244 R8 2.02469 0.00025 0.00000 0.00249 0.00269 2.02738 R9 4.15740 0.01120 0.00000 -0.10500 -0.10555 4.05184 R10 4.30542 0.00152 0.00000 0.07256 0.07327 4.37868 R11 2.74622 -0.00023 0.00000 -0.00193 -0.00220 2.74402 R12 2.07447 0.00000 0.00000 0.00017 0.00017 2.07464 R13 2.07346 -0.00002 0.00000 -0.00001 -0.00001 2.07345 R14 2.05222 -0.00001 0.00000 -0.00035 -0.00035 2.05186 R15 2.59841 0.00048 0.00000 0.02728 0.02741 2.62582 R16 2.69135 0.00102 0.00000 -0.03248 -0.03216 2.65919 R17 2.06003 0.00004 0.00000 -0.00054 -0.00054 2.05949 R18 2.85375 -0.00054 0.00000 0.00193 0.00134 2.85509 R19 2.05288 0.00000 0.00000 -0.00029 -0.00029 2.05259 R20 2.59492 0.00055 0.00000 0.02703 0.02720 2.62212 R21 2.05867 0.00002 0.00000 -0.00067 -0.00067 2.05800 R22 2.85128 -0.00041 0.00000 0.00213 0.00154 2.85282 R23 2.08937 0.00077 0.00000 0.00014 0.00006 2.08943 R24 2.10091 -0.00002 0.00000 -0.00135 -0.00135 2.09956 R25 2.91382 0.00018 0.00000 0.00115 0.00161 2.91543 R26 2.08987 0.00071 0.00000 -0.00002 -0.00012 2.08975 R27 2.10085 0.00001 0.00000 -0.00113 -0.00113 2.09972 A1 1.86647 0.00012 0.00000 0.00382 0.00392 1.87038 A2 2.32338 0.00029 0.00000 -0.02978 -0.03178 2.29160 A3 1.94794 -0.00004 0.00000 -0.00380 -0.00584 1.94210 A4 1.48686 -0.00038 0.00000 0.06216 0.06336 1.55022 A5 1.91037 0.00002 0.00000 -0.00639 -0.00650 1.90386 A6 1.88904 -0.00061 0.00000 -0.00012 -0.00022 1.88883 A7 1.76235 0.00059 0.00000 0.01981 0.01956 1.78191 A8 1.81442 0.00011 0.00000 -0.04378 -0.04482 1.76960 A9 1.91413 0.00000 0.00000 -0.00611 -0.00628 1.90784 A10 1.95271 -0.00002 0.00000 -0.00302 -0.00524 1.94748 A11 1.76137 0.00058 0.00000 0.01960 0.01932 1.78070 A12 2.33365 0.00023 0.00000 -0.02906 -0.03133 2.30232 A13 1.87838 -0.00051 0.00000 -0.00015 -0.00019 1.87819 A14 1.46054 -0.00038 0.00000 0.06618 0.06747 1.52801 A15 1.82855 0.00014 0.00000 -0.04551 -0.04659 1.78196 A16 1.86636 0.00013 0.00000 0.00390 0.00398 1.87034 A17 1.85843 -0.00025 0.00000 0.00062 0.00022 1.85865 A18 1.89531 -0.00005 0.00000 0.00092 0.00108 1.89639 A19 1.88735 0.00015 0.00000 -0.00142 -0.00139 1.88597 A20 1.89735 -0.00003 0.00000 0.00122 0.00138 1.89873 A21 1.88743 0.00014 0.00000 -0.00126 -0.00124 1.88619 A22 2.03069 0.00001 0.00000 -0.00003 -0.00004 2.03066 A23 2.11839 -0.00003 0.00000 -0.00865 -0.00851 2.10987 A24 2.08317 0.00003 0.00000 0.01543 0.01557 2.09874 A25 2.06285 0.00003 0.00000 -0.00517 -0.00548 2.05737 A26 1.69180 0.00124 0.00000 0.02474 0.02525 1.71704 A27 1.70228 -0.00030 0.00000 0.01093 0.01084 1.71312 A28 1.65004 -0.00138 0.00000 0.01842 0.01832 1.66836 A29 2.10223 0.00018 0.00000 -0.00846 -0.00887 2.09336 A30 2.10544 -0.00015 0.00000 -0.01450 -0.01532 2.09012 A31 2.01228 0.00010 0.00000 0.00248 0.00198 2.01426 A32 2.08178 0.00001 0.00000 0.01541 0.01553 2.09731 A33 2.06518 0.00010 0.00000 -0.00545 -0.00573 2.05945 A34 2.11824 -0.00007 0.00000 -0.00861 -0.00849 2.10975 A35 1.67264 0.00133 0.00000 0.02933 0.02990 1.70255 A36 1.70977 -0.00043 0.00000 0.00456 0.00445 1.71422 A37 1.63546 -0.00125 0.00000 0.02138 0.02129 1.65674 A38 2.10504 0.00021 0.00000 -0.00778 -0.00819 2.09685 A39 2.11144 -0.00023 0.00000 -0.01478 -0.01573 2.09571 A40 2.01318 0.00011 0.00000 0.00312 0.00266 2.01584 A41 1.94094 -0.00003 0.00000 -0.00197 -0.00238 1.93856 A42 1.87345 -0.00039 0.00000 0.00547 0.00547 1.87892 A43 1.97328 0.00042 0.00000 -0.00651 -0.00674 1.96654 A44 1.83772 0.00033 0.00000 0.00237 0.00248 1.84019 A45 1.92683 -0.00017 0.00000 -0.00001 0.00041 1.92724 A46 1.90550 -0.00017 0.00000 0.00155 0.00166 1.90716 A47 1.69516 0.00208 0.00000 -0.00025 -0.00036 1.69480 A48 1.97388 0.00035 0.00000 -0.00637 -0.00655 1.96732 A49 1.93988 -0.00007 0.00000 -0.00161 -0.00201 1.93787 A50 1.87459 -0.00028 0.00000 0.00507 0.00504 1.87962 A51 1.92659 -0.00005 0.00000 0.00016 0.00053 1.92712 A52 1.90551 -0.00022 0.00000 0.00138 0.00150 1.90701 A53 1.83727 0.00026 0.00000 0.00221 0.00234 1.83961 A54 1.69974 0.00202 0.00000 0.00004 -0.00008 1.69966 D1 0.06817 -0.00010 0.00000 0.01884 0.01889 0.08706 D2 2.84545 0.00039 0.00000 -0.06746 -0.06825 2.77720 D3 -1.91023 0.00020 0.00000 0.01198 0.01229 -1.89794 D4 -0.11823 0.00020 0.00000 -0.02889 -0.02904 -0.14728 D5 1.92209 0.00001 0.00000 -0.02667 -0.02677 1.89532 D6 -2.14306 0.00009 0.00000 -0.02705 -0.02704 -2.17010 D7 1.16918 -0.00028 0.00000 0.08219 0.07984 1.24902 D8 -2.50451 0.00037 0.00000 -0.01551 -0.01629 -2.52081 D9 -0.76068 0.00086 0.00000 0.02994 0.02932 -0.73136 D10 2.62888 0.00060 0.00000 -0.09673 -0.09553 2.53334 D11 -0.03765 0.00006 0.00000 0.00601 0.00599 -0.03166 D12 -1.75289 0.00103 0.00000 -0.07694 -0.07617 -1.82906 D13 0.01118 -0.00002 0.00000 -0.00129 -0.00130 0.00988 D14 -2.65535 -0.00057 0.00000 0.10145 0.10022 -2.55513 D15 1.91260 0.00040 0.00000 0.01850 0.01807 1.93067 D16 -1.89482 -0.00042 0.00000 -0.02122 -0.02082 -1.91564 D17 1.72183 -0.00096 0.00000 0.08153 0.08071 1.80254 D18 0.00660 0.00001 0.00000 -0.00143 -0.00145 0.00515 D19 -2.82388 -0.00045 0.00000 0.06494 0.06560 -2.75829 D20 -0.08591 0.00013 0.00000 -0.01687 -0.01692 -0.10283 D21 1.90355 -0.00027 0.00000 -0.01000 -0.01035 1.89320 D22 -2.94604 -0.00041 0.00000 -0.01363 -0.01397 -2.96001 D23 -0.81543 0.00000 0.00000 -0.01415 -0.01430 -0.82973 D24 1.21416 -0.00020 0.00000 -0.00651 -0.00682 1.20733 D25 0.99864 -0.00046 0.00000 -0.00509 -0.00527 0.99337 D26 3.12925 -0.00005 0.00000 -0.00562 -0.00560 3.12365 D27 -1.12435 -0.00025 0.00000 0.00203 0.00187 -1.12248 D28 -1.00683 -0.00052 0.00000 -0.00690 -0.00688 -1.01371 D29 1.12378 -0.00011 0.00000 -0.00743 -0.00721 1.11657 D30 -3.12982 -0.00031 0.00000 0.00022 0.00026 -3.12955 D31 0.48481 0.00060 0.00000 -0.05838 -0.05845 0.42636 D32 2.50198 -0.00032 0.00000 0.01604 0.01689 2.51887 D33 -1.12228 0.00024 0.00000 -0.08915 -0.08674 -1.20902 D34 0.76956 -0.00080 0.00000 -0.03098 -0.03035 0.73922 D35 0.99596 0.00055 0.00000 0.00949 0.00933 1.00529 D36 -1.13476 0.00012 0.00000 0.00983 0.00959 -1.12518 D37 3.11955 0.00031 0.00000 0.00199 0.00200 3.12154 D38 -1.00938 0.00048 0.00000 0.00770 0.00781 -1.00158 D39 -3.14010 0.00005 0.00000 0.00805 0.00806 -3.13205 D40 1.11421 0.00023 0.00000 0.00021 0.00047 1.11467 D41 2.93559 0.00045 0.00000 0.01640 0.01661 2.95221 D42 0.80488 0.00001 0.00000 0.01675 0.01686 0.82174 D43 -1.22400 0.00020 0.00000 0.00890 0.00927 -1.21473 D44 -0.50722 -0.00062 0.00000 0.06064 0.06074 -0.44648 D45 0.12476 -0.00021 0.00000 0.02823 0.02837 0.15313 D46 -1.91421 -0.00001 0.00000 0.02621 0.02630 -1.88790 D47 2.14954 -0.00009 0.00000 0.02629 0.02627 2.17581 D48 1.78160 0.00043 0.00000 0.02766 0.02778 1.80938 D49 -0.01581 -0.00005 0.00000 0.00126 0.00141 -0.01440 D50 -2.76535 -0.00047 0.00000 0.06159 0.06127 -2.70408 D51 -1.15156 0.00027 0.00000 0.01695 0.01714 -1.13442 D52 -2.94897 -0.00021 0.00000 -0.00946 -0.00923 -2.95820 D53 0.58467 -0.00063 0.00000 0.05088 0.05064 0.63530 D54 -0.00283 0.00004 0.00000 0.00018 0.00018 -0.00266 D55 -2.94463 -0.00014 0.00000 -0.00617 -0.00619 -2.95081 D56 2.93465 0.00019 0.00000 0.00778 0.00781 2.94246 D57 -0.00715 0.00001 0.00000 0.00143 0.00145 -0.00570 D58 -0.98065 0.00104 0.00000 -0.00329 -0.00319 -0.98385 D59 -2.98221 0.00089 0.00000 -0.00822 -0.00802 -2.99023 D60 1.19853 0.00111 0.00000 -0.00987 -0.00964 1.18889 D61 -2.74032 0.00047 0.00000 -0.04101 -0.04087 -2.78119 D62 1.54131 0.00032 0.00000 -0.04594 -0.04570 1.49562 D63 -0.56113 0.00054 0.00000 -0.04759 -0.04732 -0.60845 D64 0.77417 0.00005 0.00000 0.01848 0.01850 0.79268 D65 -1.22738 -0.00010 0.00000 0.01356 0.01367 -1.21371 D66 2.95336 0.00012 0.00000 0.01190 0.01205 2.96541 D67 1.14113 -0.00009 0.00000 -0.01345 -0.01368 1.12745 D68 2.93606 0.00029 0.00000 0.00857 0.00833 2.94439 D69 -0.56720 0.00060 0.00000 -0.05415 -0.05388 -0.62109 D70 -1.79629 -0.00028 0.00000 -0.02283 -0.02297 -1.81927 D71 -0.00136 0.00009 0.00000 -0.00080 -0.00096 -0.00233 D72 2.77856 0.00041 0.00000 -0.06352 -0.06317 2.71538 D73 -1.19320 -0.00123 0.00000 0.00601 0.00577 -1.18742 D74 0.98528 -0.00109 0.00000 0.00007 -0.00008 0.98521 D75 2.98640 -0.00098 0.00000 0.00475 0.00453 2.99093 D76 0.53596 -0.00047 0.00000 0.05138 0.05108 0.58704 D77 2.71444 -0.00034 0.00000 0.04544 0.04523 2.75967 D78 -1.56763 -0.00022 0.00000 0.05012 0.04984 -1.51779 D79 -2.94933 -0.00014 0.00000 -0.01013 -0.01028 -2.95962 D80 -0.77085 -0.00001 0.00000 -0.01607 -0.01614 -0.78699 D81 1.23026 0.00011 0.00000 -0.01139 -0.01153 1.21873 D82 0.54706 0.00124 0.00000 0.00195 0.00270 0.54977 D83 2.57074 0.00095 0.00000 0.00877 0.00938 2.58012 D84 -1.65799 0.00084 0.00000 0.01193 0.01295 -1.64504 D85 0.01387 -0.00006 0.00000 -0.00173 -0.00175 0.01212 D86 -2.17181 -0.00018 0.00000 0.00508 0.00542 -2.16639 D87 2.09977 -0.00034 0.00000 0.00153 0.00143 2.10120 D88 2.20069 0.00008 0.00000 -0.00928 -0.00963 2.19106 D89 0.01502 -0.00004 0.00000 -0.00246 -0.00247 0.01255 D90 -1.99659 -0.00020 0.00000 -0.00601 -0.00646 -2.00305 D91 -2.07021 0.00028 0.00000 -0.00553 -0.00545 -2.07567 D92 2.02730 0.00016 0.00000 0.00129 0.00171 2.02901 D93 0.01569 0.00000 0.00000 -0.00227 -0.00228 0.01341 D94 -0.55871 -0.00108 0.00000 0.00314 0.00226 -0.55644 D95 1.64615 -0.00072 0.00000 -0.00625 -0.00737 1.63877 D96 -2.58294 -0.00086 0.00000 -0.00329 -0.00401 -2.58695 Item Value Threshold Converged? Maximum Force 0.011930 0.000450 NO RMS Force 0.001342 0.000300 NO Maximum Displacement 0.079388 0.001800 NO RMS Displacement 0.017605 0.001200 NO Predicted change in Energy= 1.443968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.737015 1.169258 -0.270028 2 6 0 -0.613431 -0.712331 -0.940446 3 1 0 -0.298781 -1.436216 -1.668963 4 6 0 -0.610477 0.686888 -0.967664 5 1 0 -0.273091 1.388623 -1.705723 6 8 0 -1.753012 -1.158338 -0.233382 7 6 0 -2.405936 0.018041 0.312822 8 1 0 -2.251841 0.035407 1.399667 9 1 0 -3.447764 0.019727 -0.031395 10 6 0 0.586520 -0.678328 1.466981 11 1 0 0.117739 -1.206223 2.291926 12 6 0 0.961012 -1.351197 0.310355 13 1 0 0.797029 -2.425534 0.228790 14 6 0 0.606080 0.728550 1.445348 15 1 0 0.149773 1.293266 2.253234 16 6 0 1.004323 1.356521 0.273853 17 1 0 0.859935 2.429054 0.151993 18 6 0 2.069581 -0.797176 -0.553822 19 1 0 2.012008 -1.200943 -1.581532 20 1 0 3.033479 -1.167847 -0.144053 21 6 0 2.087613 0.745245 -0.581634 22 1 0 2.026063 1.113033 -1.622712 23 1 0 3.065522 1.107394 -0.198049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291785 0.000000 3 H 3.288470 1.074129 0.000000 4 C 1.410130 1.399486 2.257553 0.000000 5 H 2.062138 2.261744 2.825196 1.072843 0.000000 6 O 2.327940 1.413332 2.062255 2.291160 3.293169 7 C 1.453434 2.305905 3.237659 2.304490 3.240686 8 H 2.082918 2.952902 3.923851 2.953432 3.923021 9 H 2.074857 3.065246 3.836339 3.061356 3.841328 10 C 3.439417 2.690119 3.345489 3.037122 3.882946 11 H 3.955583 3.350637 3.989364 3.839153 4.781963 12 C 3.737497 2.109863 2.347766 2.873447 3.618590 13 H 4.426367 2.508301 2.404374 3.619356 4.408547 14 C 2.937147 3.042262 3.899221 2.702661 3.337347 15 H 3.153125 3.847659 4.799468 3.364499 3.982617 16 C 2.801037 2.893406 3.643075 2.144143 2.356170 17 H 2.917077 3.637654 4.427056 2.539860 2.411919 18 C 4.293900 2.712052 2.694633 3.091346 3.404806 19 H 4.625264 2.746391 2.324380 3.289098 3.455858 20 H 5.313713 3.760543 3.674415 4.170946 4.461811 21 C 3.860656 3.090130 3.411148 2.726190 2.692663 22 H 3.999209 3.280909 3.450465 2.749914 2.317100 23 H 4.803475 4.171000 4.466774 3.779166 3.674031 6 7 8 9 10 6 O 0.000000 7 C 1.452073 0.000000 8 H 2.083436 1.097852 0.000000 9 H 2.073842 1.097222 1.865052 0.000000 10 C 2.931732 3.282043 2.927497 4.359801 0.000000 11 H 3.143117 3.432872 2.820050 4.428724 1.085800 12 C 2.774666 3.634715 3.664927 4.629636 1.389525 13 H 2.884804 4.029528 4.089350 4.905636 2.151780 14 C 3.455980 3.295403 2.941130 4.372283 1.407181 15 H 3.976708 3.452976 2.842276 4.447888 2.167054 16 C 3.766258 3.663729 3.689905 4.658463 2.395564 17 H 4.454817 4.062605 4.119392 4.939105 3.385229 18 C 3.852965 4.630972 4.814977 5.601907 2.509430 19 H 3.999338 4.959106 5.347571 5.805349 3.405668 20 H 4.787334 5.585902 5.636089 6.590109 2.970298 21 C 4.300617 4.639058 4.822892 5.609772 2.911471 22 H 4.622853 4.958620 5.347571 5.804343 3.850645 23 H 5.324759 5.602190 5.654750 6.605580 3.479452 11 12 13 14 15 11 H 0.000000 12 C 2.158413 0.000000 13 H 2.490920 1.089836 0.000000 14 C 2.167606 2.395732 3.385959 0.000000 15 H 2.499994 3.380246 4.283314 1.086185 0.000000 16 C 3.380282 2.708310 3.788000 1.387568 2.156896 17 H 4.283154 3.784916 4.855603 2.151494 2.491898 18 C 3.474951 1.510850 2.209846 2.909700 3.991888 19 H 4.311839 2.169426 2.500613 3.855072 4.939071 20 H 3.799606 2.129607 2.592778 3.466235 4.485512 21 C 3.993241 2.541641 3.517987 2.510752 3.477359 22 H 4.934069 3.308098 4.178521 3.402525 4.309977 23 H 4.499136 3.275989 4.220169 2.982136 3.813781 16 17 18 19 20 16 C 0.000000 17 H 1.089048 0.000000 18 C 2.541305 3.517098 0.000000 19 H 3.316400 4.184407 1.105681 0.000000 20 H 3.265663 4.213032 1.111039 1.763758 0.000000 21 C 1.509648 2.209212 1.542777 2.189328 2.178545 22 H 2.167995 2.498269 2.189365 2.314384 2.898919 23 H 2.129155 2.594982 2.178499 2.890040 2.276107 21 22 23 21 C 0.000000 22 H 1.105848 0.000000 23 H 1.111124 1.763568 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 8 0 1.740685 -1.166181 -0.256436 2 6 0 0.615225 0.709227 -0.940882 3 1 0 0.301733 1.428634 -1.674318 4 6 0 0.615776 -0.690115 -0.960998 5 1 0 0.283047 -1.396410 -1.696817 6 8 0 1.750886 1.161604 -0.231561 7 6 0 2.404475 -0.010387 0.323214 8 1 0 2.246081 -0.022614 1.409511 9 1 0 3.447672 -0.011270 -0.016837 10 6 0 -0.594250 0.684505 1.461887 11 1 0 -0.130053 1.217725 2.285998 12 6 0 -0.965749 1.350577 0.300372 13 1 0 -0.804049 2.424884 0.214000 14 6 0 -0.610309 -0.722509 1.447330 15 1 0 -0.155865 -1.281999 2.259887 16 6 0 -1.002342 -1.357389 0.277465 17 1 0 -0.854866 -2.430171 0.161636 18 6 0 -2.069508 0.789466 -0.565386 19 1 0 -2.008809 1.188153 -1.594899 20 1 0 -3.035933 1.159852 -0.161351 21 6 0 -2.083685 -0.753115 -0.585428 22 1 0 -2.017083 -1.126029 -1.624369 23 1 0 -3.062237 -1.115705 -0.203906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9556106 1.0847678 0.9973859 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 382.4016275593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002610 0.001287 -0.001059 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) = -0.622586953904E-02 A.U. after 16 cycles NFock= 15 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 8 -0.000545863 0.000079276 -0.000030912 2 6 0.002255660 -0.004717072 0.002016532 3 1 -0.000349029 0.000017318 -0.000641770 4 6 0.002655310 0.004793352 0.002073767 5 1 -0.000407038 -0.000055182 -0.000714775 6 8 -0.000441309 -0.000067618 -0.000043033 7 6 -0.000046359 0.000024612 0.000129643 8 1 0.000018417 -0.000002737 -0.000004116 9 1 -0.000002521 0.000000619 0.000020124 10 6 -0.001221034 0.003788781 0.002543221 11 1 0.000276805 -0.000010760 0.000178996 12 6 -0.001474316 -0.000936514 -0.004230474 13 1 0.000096102 -0.000143005 0.000093675 14 6 -0.001331268 -0.003680446 0.002764915 15 1 0.000282693 0.000006760 0.000180319 16 6 -0.001663295 0.000731630 -0.004458765 17 1 0.000144190 0.000171696 0.000127596 18 6 0.000611634 0.000145941 0.000049385 19 1 0.000142612 0.000007086 0.000040242 20 1 0.000099138 0.000065128 -0.000095032 21 6 0.000657897 -0.000144657 0.000043052 22 1 0.000150194 -0.000005667 0.000038467 23 1 0.000091381 -0.000068543 -0.000081057 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793352 RMS 0.001513935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003372890 RMS 0.000548651 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 --- -0.06557 0.00084 0.00241 0.00385 0.00480 Eigenvalues --- 0.00717 0.00975 0.01051 0.01202 0.01597 Eigenvalues --- 0.01701 0.01724 0.01996 0.02061 0.02237 Eigenvalues --- 0.02503 0.02549 0.02877 0.03049 0.03089 Eigenvalues --- 0.03240 0.03472 0.04033 0.04327 0.05146 Eigenvalues --- 0.05278 0.05592 0.05659 0.05744 0.06053 Eigenvalues --- 0.07037 0.07613 0.08512 0.08889 0.09157 Eigenvalues --- 0.10241 0.10357 0.10478 0.12113 0.18632 Eigenvalues --- 0.22400 0.22600 0.22814 0.23479 0.23897 Eigenvalues --- 0.25118 0.25229 0.25561 0.26407 0.26586 Eigenvalues --- 0.26756 0.27591 0.28133 0.29866 0.30044 Eigenvalues --- 0.30543 0.32307 0.33236 0.35770 0.42016 Eigenvalues --- 0.52043 0.52806 0.59196 Eigenvectors required to have negative eigenvalues: R6 R9 D14 D10 R16 1 -0.55188 -0.54109 0.15115 -0.15105 -0.13197 R4 D19 D2 D12 D53 1 0.12476 0.12097 -0.11774 -0.11635 0.11465 RFO step: Lambda0=3.208347066D-04 Lambda=-1.22586987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00479751 RMS(Int)= 0.00003324 Iteration 2 RMS(Cart)= 0.00002752 RMS(Int)= 0.00002164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66476 0.00029 0.00000 0.00057 0.00058 2.66533 R2 2.74659 0.00052 0.00000 0.00021 0.00019 2.74678 R3 2.02981 0.00025 0.00000 -0.00097 -0.00095 2.02885 R4 2.64465 0.00314 0.00000 -0.00090 -0.00089 2.64375 R5 2.67081 0.00021 0.00000 -0.00182 -0.00181 2.66900 R6 3.98706 -0.00213 0.00000 0.04543 0.04538 4.03245 R7 4.39244 0.00005 0.00000 0.00433 0.00436 4.39680 R8 2.02738 0.00025 0.00000 -0.00009 -0.00008 2.02730 R9 4.05184 -0.00222 0.00000 0.02136 0.02137 4.07321 R10 4.37868 0.00004 0.00000 0.01089 0.01090 4.38959 R11 2.74402 0.00054 0.00000 0.00120 0.00118 2.74520 R12 2.07464 0.00000 0.00000 0.00000 0.00000 2.07464 R13 2.07345 0.00000 0.00000 -0.00010 -0.00010 2.07335 R14 2.05186 0.00002 0.00000 0.00023 0.00023 2.05209 R15 2.62582 0.00331 0.00000 -0.00155 -0.00153 2.62429 R16 2.65919 -0.00226 0.00000 0.00165 0.00167 2.66086 R17 2.05949 0.00012 0.00000 -0.00068 -0.00068 2.05881 R18 2.85509 0.00066 0.00000 -0.00055 -0.00058 2.85451 R19 2.05259 0.00002 0.00000 -0.00006 -0.00006 2.05253 R20 2.62212 0.00337 0.00000 -0.00018 -0.00017 2.62195 R21 2.05800 0.00014 0.00000 -0.00011 -0.00011 2.05789 R22 2.85282 0.00068 0.00000 0.00006 0.00006 2.85288 R23 2.08943 -0.00008 0.00000 0.00007 0.00007 2.08950 R24 2.09956 0.00003 0.00000 0.00037 0.00037 2.09993 R25 2.91543 0.00034 0.00000 -0.00042 -0.00043 2.91500 R26 2.08975 -0.00008 0.00000 -0.00005 -0.00006 2.08969 R27 2.09972 0.00003 0.00000 0.00032 0.00032 2.10004 A1 1.87038 -0.00006 0.00000 -0.00070 -0.00069 1.86969 A2 2.29160 -0.00020 0.00000 0.00625 0.00612 2.29772 A3 1.94210 0.00030 0.00000 0.00459 0.00449 1.94659 A4 1.55022 0.00029 0.00000 -0.01469 -0.01463 1.53559 A5 1.90386 -0.00027 0.00000 0.00148 0.00144 1.90531 A6 1.88883 -0.00010 0.00000 -0.00326 -0.00324 1.88558 A7 1.78191 0.00018 0.00000 -0.00257 -0.00257 1.77934 A8 1.76960 -0.00022 0.00000 0.00897 0.00894 1.77854 A9 1.90784 -0.00028 0.00000 -0.00033 -0.00032 1.90752 A10 1.94748 0.00032 0.00000 0.00202 0.00200 1.94947 A11 1.78070 0.00019 0.00000 -0.00205 -0.00204 1.77866 A12 2.30232 -0.00022 0.00000 0.00161 0.00161 2.30393 A13 1.87819 -0.00008 0.00000 0.00126 0.00123 1.87942 A14 1.52801 0.00030 0.00000 -0.00529 -0.00528 1.52272 A15 1.78196 -0.00021 0.00000 0.00370 0.00371 1.78567 A16 1.87034 -0.00004 0.00000 -0.00080 -0.00078 1.86956 A17 1.85865 0.00064 0.00000 0.00025 0.00024 1.85889 A18 1.89639 -0.00010 0.00000 0.00027 0.00028 1.89667 A19 1.88597 -0.00018 0.00000 0.00002 0.00003 1.88599 A20 1.89873 -0.00011 0.00000 -0.00064 -0.00064 1.89809 A21 1.88619 -0.00018 0.00000 -0.00006 -0.00006 1.88613 A22 2.03066 0.00001 0.00000 0.00017 0.00017 2.03083 A23 2.10987 0.00003 0.00000 0.00002 0.00002 2.10989 A24 2.09874 -0.00007 0.00000 -0.00169 -0.00170 2.09704 A25 2.05737 0.00007 0.00000 0.00283 0.00281 2.06018 A26 1.71704 -0.00010 0.00000 -0.01185 -0.01182 1.70522 A27 1.71312 0.00003 0.00000 -0.00068 -0.00067 1.71244 A28 1.66836 0.00026 0.00000 -0.00359 -0.00359 1.66477 A29 2.09336 -0.00001 0.00000 0.00252 0.00247 2.09583 A30 2.09012 -0.00016 0.00000 0.00349 0.00341 2.09353 A31 2.01426 0.00009 0.00000 0.00114 0.00111 2.01538 A32 2.09731 -0.00005 0.00000 -0.00116 -0.00115 2.09616 A33 2.05945 0.00004 0.00000 0.00193 0.00190 2.06135 A34 2.10975 0.00004 0.00000 0.00013 0.00014 2.10989 A35 1.70255 -0.00008 0.00000 -0.00635 -0.00634 1.69621 A36 1.71422 0.00003 0.00000 -0.00045 -0.00046 1.71376 A37 1.65674 0.00028 0.00000 0.00062 0.00062 1.65736 A38 2.09685 -0.00001 0.00000 0.00095 0.00096 2.09781 A39 2.09571 -0.00017 0.00000 0.00127 0.00124 2.09695 A40 2.01584 0.00009 0.00000 0.00039 0.00039 2.01624 A41 1.93856 -0.00015 0.00000 0.00027 0.00026 1.93883 A42 1.87892 0.00016 0.00000 -0.00019 -0.00019 1.87873 A43 1.96654 0.00006 0.00000 0.00250 0.00248 1.96903 A44 1.84019 -0.00004 0.00000 -0.00140 -0.00139 1.83880 A45 1.92724 0.00012 0.00000 -0.00057 -0.00057 1.92667 A46 1.90716 -0.00015 0.00000 -0.00089 -0.00088 1.90628 A47 1.69480 -0.00016 0.00000 0.00191 0.00190 1.69671 A48 1.96732 0.00004 0.00000 0.00226 0.00225 1.96957 A49 1.93787 -0.00016 0.00000 0.00043 0.00043 1.93830 A50 1.87962 0.00017 0.00000 -0.00057 -0.00056 1.87906 A51 1.92712 0.00013 0.00000 -0.00048 -0.00048 1.92664 A52 1.90701 -0.00015 0.00000 -0.00081 -0.00081 1.90621 A53 1.83961 -0.00004 0.00000 -0.00110 -0.00110 1.83851 A54 1.69966 -0.00017 0.00000 0.00013 0.00013 1.69979 D1 0.08706 0.00004 0.00000 0.00380 0.00379 0.09086 D2 2.77720 -0.00033 0.00000 0.00967 0.00968 2.78688 D3 -1.89794 0.00015 0.00000 0.00348 0.00350 -1.89445 D4 -0.14728 -0.00012 0.00000 -0.00200 -0.00200 -0.14928 D5 1.89532 0.00004 0.00000 -0.00248 -0.00248 1.89284 D6 -2.17010 -0.00014 0.00000 -0.00207 -0.00207 -2.17216 D7 1.24902 -0.00003 0.00000 -0.01871 -0.01878 1.23024 D8 -2.52081 -0.00042 0.00000 0.00573 0.00575 -2.51505 D9 -0.73136 -0.00009 0.00000 -0.00253 -0.00254 -0.73390 D10 2.53334 -0.00025 0.00000 0.02069 0.02074 2.55408 D11 -0.03166 0.00003 0.00000 0.01324 0.01327 -0.01839 D12 -1.82906 -0.00020 0.00000 0.01878 0.01883 -1.81022 D13 0.00988 -0.00002 0.00000 -0.00413 -0.00413 0.00575 D14 -2.55513 0.00026 0.00000 -0.01158 -0.01159 -2.56672 D15 1.93067 0.00003 0.00000 -0.00604 -0.00604 1.92463 D16 -1.91564 -0.00004 0.00000 -0.00026 -0.00024 -1.91588 D17 1.80254 0.00024 0.00000 -0.00771 -0.00771 1.79483 D18 0.00515 0.00000 0.00000 -0.00217 -0.00215 0.00300 D19 -2.75829 0.00032 0.00000 -0.01760 -0.01759 -2.77587 D20 -0.10283 -0.00001 0.00000 0.00281 0.00281 -0.10003 D21 1.89320 -0.00014 0.00000 -0.00152 -0.00152 1.89169 D22 -2.96001 -0.00010 0.00000 0.00325 0.00327 -2.95673 D23 -0.82973 -0.00013 0.00000 0.00260 0.00263 -0.82710 D24 1.20733 0.00002 0.00000 0.00290 0.00291 1.21024 D25 0.99337 0.00002 0.00000 0.00373 0.00372 0.99709 D26 3.12365 -0.00001 0.00000 0.00309 0.00308 3.12672 D27 -1.12248 0.00014 0.00000 0.00338 0.00335 -1.11913 D28 -1.01371 0.00028 0.00000 0.00453 0.00454 -1.00917 D29 1.11657 0.00026 0.00000 0.00389 0.00390 1.12047 D30 -3.12955 0.00041 0.00000 0.00418 0.00417 -3.12538 D31 0.42636 -0.00032 0.00000 0.01217 0.01216 0.43852 D32 2.51887 0.00043 0.00000 -0.00533 -0.00533 2.51354 D33 -1.20902 -0.00001 0.00000 0.00167 0.00170 -1.20732 D34 0.73922 0.00010 0.00000 -0.00112 -0.00111 0.73810 D35 1.00529 -0.00028 0.00000 -0.00117 -0.00114 1.00415 D36 -1.12518 -0.00025 0.00000 -0.00044 -0.00044 -1.12561 D37 3.12154 -0.00040 0.00000 -0.00090 -0.00089 3.12066 D38 -1.00158 -0.00001 0.00000 -0.00036 -0.00034 -1.00192 D39 -3.13205 0.00001 0.00000 0.00036 0.00037 -3.13168 D40 1.11467 -0.00014 0.00000 -0.00009 -0.00008 1.11459 D41 2.95221 0.00012 0.00000 -0.00030 -0.00028 2.95193 D42 0.82174 0.00014 0.00000 0.00042 0.00043 0.82217 D43 -1.21473 -0.00001 0.00000 -0.00003 -0.00002 -1.21475 D44 -0.44648 0.00033 0.00000 -0.00319 -0.00317 -0.44965 D45 0.15313 0.00011 0.00000 -0.00046 -0.00046 0.15267 D46 -1.88790 -0.00005 0.00000 -0.00060 -0.00059 -1.88850 D47 2.17581 0.00014 0.00000 -0.00034 -0.00034 2.17546 D48 1.80938 0.00005 0.00000 0.00117 0.00118 1.81056 D49 -0.01440 0.00009 0.00000 0.00872 0.00873 -0.00567 D50 -2.70408 0.00026 0.00000 -0.00941 -0.00943 -2.71351 D51 -1.13442 -0.00014 0.00000 -0.00519 -0.00518 -1.13960 D52 -2.95820 -0.00010 0.00000 0.00236 0.00238 -2.95583 D53 0.63530 0.00007 0.00000 -0.01576 -0.01578 0.61952 D54 -0.00266 0.00001 0.00000 0.00101 0.00101 -0.00164 D55 -2.95081 -0.00019 0.00000 -0.00417 -0.00417 -2.95498 D56 2.94246 0.00021 0.00000 0.00752 0.00752 2.94997 D57 -0.00570 0.00001 0.00000 0.00234 0.00234 -0.00336 D58 -0.98385 -0.00013 0.00000 -0.00014 -0.00012 -0.98397 D59 -2.99023 -0.00010 0.00000 0.00150 0.00151 -2.98872 D60 1.18889 -0.00005 0.00000 0.00120 0.00121 1.19010 D61 -2.78119 -0.00013 0.00000 0.01516 0.01518 -2.76600 D62 1.49562 -0.00010 0.00000 0.01680 0.01682 1.51243 D63 -0.60845 -0.00006 0.00000 0.01650 0.01652 -0.59193 D64 0.79268 0.00005 0.00000 -0.00248 -0.00248 0.79020 D65 -1.21371 0.00009 0.00000 -0.00084 -0.00084 -1.21455 D66 2.96541 0.00013 0.00000 -0.00115 -0.00115 2.96427 D67 1.12745 0.00016 0.00000 0.00717 0.00718 1.13463 D68 2.94439 0.00013 0.00000 0.00289 0.00289 2.94728 D69 -0.62109 -0.00009 0.00000 0.01002 0.01003 -0.61105 D70 -1.81927 -0.00003 0.00000 0.00210 0.00210 -1.81716 D71 -0.00233 -0.00006 0.00000 -0.00218 -0.00218 -0.00451 D72 2.71538 -0.00028 0.00000 0.00496 0.00496 2.72034 D73 -1.18742 0.00004 0.00000 -0.00123 -0.00124 -1.18866 D74 0.98521 0.00012 0.00000 0.00017 0.00016 0.98537 D75 2.99093 0.00009 0.00000 -0.00124 -0.00124 2.98968 D76 0.58704 0.00008 0.00000 -0.00804 -0.00805 0.57899 D77 2.75967 0.00016 0.00000 -0.00664 -0.00664 2.75303 D78 -1.51779 0.00013 0.00000 -0.00805 -0.00805 -1.52584 D79 -2.95962 -0.00015 0.00000 -0.00111 -0.00111 -2.96072 D80 -0.78699 -0.00007 0.00000 0.00030 0.00030 -0.78669 D81 1.21873 -0.00010 0.00000 -0.00111 -0.00111 1.21762 D82 0.54977 -0.00025 0.00000 0.00268 0.00270 0.55247 D83 2.58012 -0.00016 0.00000 0.00179 0.00182 2.58194 D84 -1.64504 -0.00029 0.00000 -0.00034 -0.00030 -1.64534 D85 0.01212 -0.00001 0.00000 -0.00474 -0.00474 0.00738 D86 -2.16639 0.00007 0.00000 -0.00662 -0.00662 -2.17301 D87 2.10120 0.00013 0.00000 -0.00456 -0.00456 2.09664 D88 2.19106 -0.00008 0.00000 -0.00297 -0.00298 2.18808 D89 0.01255 0.00000 0.00000 -0.00485 -0.00486 0.00769 D90 -2.00305 0.00006 0.00000 -0.00279 -0.00280 -2.00585 D91 -2.07567 -0.00015 0.00000 -0.00550 -0.00549 -2.08116 D92 2.02901 -0.00007 0.00000 -0.00738 -0.00737 2.02164 D93 0.01341 -0.00001 0.00000 -0.00531 -0.00531 0.00810 D94 -0.55644 0.00027 0.00000 -0.00116 -0.00115 -0.55760 D95 1.63877 0.00031 0.00000 0.00174 0.00173 1.64051 D96 -2.58695 0.00017 0.00000 -0.00008 -0.00008 -2.58703 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.022395 0.001800 NO RMS Displacement 0.004801 0.001200 NO Predicted change in Energy= 9.972419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.741401 1.171630 -0.271907 2 6 0 -0.623790 -0.711477 -0.946680 3 1 0 -0.299201 -1.439962 -1.665442 4 6 0 -0.617246 0.687280 -0.972626 5 1 0 -0.274707 1.390104 -1.707202 6 8 0 -1.758783 -1.156720 -0.233697 7 6 0 -2.408180 0.021167 0.315125 8 1 0 -2.248283 0.038593 1.401131 9 1 0 -3.451718 0.023366 -0.023697 10 6 0 0.584390 -0.680479 1.464876 11 1 0 0.112814 -1.207276 2.289089 12 6 0 0.971611 -1.356335 0.315180 13 1 0 0.808880 -2.430384 0.232142 14 6 0 0.601275 0.727308 1.442496 15 1 0 0.141094 1.290496 2.249207 16 6 0 1.007458 1.357667 0.275126 17 1 0 0.864128 2.430305 0.153477 18 6 0 2.073961 -0.797237 -0.553134 19 1 0 2.013534 -1.199890 -1.581157 20 1 0 3.041050 -1.166287 -0.148929 21 6 0 2.090218 0.744993 -0.580087 22 1 0 2.029943 1.112760 -1.621214 23 1 0 3.068281 1.107252 -0.196509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291389 0.000000 3 H 3.292764 1.073624 0.000000 4 C 1.410434 1.399013 2.259714 0.000000 5 H 2.063733 2.262055 2.830481 1.072799 0.000000 6 O 2.328728 1.412373 2.064099 2.291170 3.295453 7 C 1.453535 2.304987 3.241194 2.304224 3.242761 8 H 2.083208 2.951915 3.922871 2.952252 3.922157 9 H 2.074922 3.064159 3.843829 3.061940 3.846500 10 C 3.443258 2.697455 3.340126 3.042386 3.884256 11 H 3.956767 3.355384 3.982739 3.842019 4.781934 12 C 3.754425 2.133878 2.354744 2.891241 3.631290 13 H 4.442128 2.529191 2.410312 3.633887 4.419428 14 C 2.936789 3.046153 3.894509 2.705404 3.335752 15 H 3.148639 3.847940 4.793093 3.364396 3.979445 16 C 2.808928 2.904330 3.646901 2.155450 2.361064 17 H 2.924721 3.646236 4.431791 2.549650 2.416834 18 C 4.302617 2.727654 2.698559 3.101994 3.410656 19 H 4.630094 2.756190 2.326689 3.294347 3.458324 20 H 5.324736 3.778136 3.678585 4.182980 4.467393 21 C 3.867596 3.101860 3.414872 2.736381 2.698041 22 H 4.005887 3.290157 3.455902 2.758498 2.322870 23 H 4.810704 4.183530 4.470571 3.789703 3.679371 6 7 8 9 10 6 O 0.000000 7 C 1.452700 0.000000 8 H 2.083517 1.097852 0.000000 9 H 2.074302 1.097167 1.865106 0.000000 10 C 2.932987 3.281723 2.923211 4.359060 0.000000 11 H 3.141636 3.429433 2.813439 4.423725 1.085921 12 C 2.792161 3.649725 3.673259 4.645885 1.388713 13 H 2.903811 4.045548 4.099833 4.923315 2.152254 14 C 3.453847 3.290352 2.931897 4.367151 1.408066 15 H 3.970291 3.442480 2.827652 4.436215 2.167125 16 C 3.772682 3.668025 3.688860 4.664108 2.397609 17 H 4.460528 4.066703 4.118741 4.944822 3.387477 18 C 3.862797 4.638237 4.816592 5.611312 2.510940 19 H 4.005982 4.963710 5.347052 5.813003 3.404491 20 H 4.800591 5.596382 5.641938 6.602044 2.979187 21 C 4.307123 4.643373 4.821495 5.616348 2.912278 22 H 4.629276 4.963660 5.347113 5.812697 3.850881 23 H 5.331745 5.606512 5.653348 6.611737 3.482227 11 12 13 14 15 11 H 0.000000 12 C 2.157792 0.000000 13 H 2.492294 1.089476 0.000000 14 C 2.167471 2.397824 3.388079 0.000000 15 H 2.498251 3.381706 4.284792 1.086154 0.000000 16 C 3.381622 2.714534 3.793495 1.387476 2.156872 17 H 4.284543 3.791615 4.861640 2.151944 2.492795 18 C 3.477422 1.510541 2.210036 2.911285 3.993460 19 H 4.311797 2.169371 2.500672 3.853705 4.937585 20 H 3.810535 2.129341 2.593403 3.474311 4.494061 21 C 3.994202 2.543297 3.519170 2.511594 3.478730 22 H 4.934412 3.311513 4.180884 3.402350 4.310395 23 H 4.502225 3.275227 4.219420 2.986104 3.818839 16 17 18 19 20 16 C 0.000000 17 H 1.088988 0.000000 18 C 2.543040 3.518526 0.000000 19 H 3.316484 4.184304 1.105718 0.000000 20 H 3.268893 4.214963 1.111234 1.763008 0.000000 21 C 1.509678 2.209455 1.542551 2.188742 2.177836 22 H 2.168308 2.498915 2.188795 2.313055 2.895517 23 H 2.128882 2.594466 2.177828 2.890095 2.274200 21 22 23 21 C 0.000000 22 H 1.105818 0.000000 23 H 1.111293 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 8 0 1.746471 -1.165816 -0.251871 2 6 0 0.623411 0.705783 -0.949235 3 1 0 0.298789 1.426041 -1.676227 4 6 0 0.623326 -0.693171 -0.962136 5 1 0 0.287315 -1.404375 -1.691645 6 8 0 1.753125 1.162843 -0.235346 7 6 0 2.405355 -0.006890 0.327376 8 1 0 2.240610 -0.014920 1.412767 9 1 0 3.450420 -0.007474 -0.006713 10 6 0 -0.595553 0.691747 1.457047 11 1 0 -0.130118 1.228360 2.278413 12 6 0 -0.980610 1.355074 0.299354 13 1 0 -0.822374 2.429035 0.207014 14 6 0 -0.605955 -0.716250 1.447749 15 1 0 -0.146893 -1.269779 2.261750 16 6 0 -1.003971 -1.359319 0.284506 17 1 0 -0.855229 -2.432378 0.173533 18 6 0 -2.076461 0.782865 -0.568646 19 1 0 -2.013192 1.176185 -1.600105 20 1 0 -3.047038 1.151240 -0.172262 21 6 0 -2.085604 -0.759608 -0.581257 22 1 0 -2.018935 -1.136788 -1.618620 23 1 0 -3.063746 -1.122746 -0.198714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529685 1.0807723 0.9936345 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 382.0981851997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002151 0.000219 -0.000919 Ang= 0.27 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) = -0.615473312178E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 8 0.000038201 -0.000008262 0.000015999 2 6 -0.000652473 0.000738937 -0.000562433 3 1 -0.000056002 0.000025313 0.000068550 4 6 -0.000465310 -0.000743922 -0.000375050 5 1 -0.000029779 -0.000011006 0.000028224 6 8 0.000147618 0.000028199 -0.000049639 7 6 0.000000337 0.000026174 -0.000000866 8 1 0.000010680 -0.000002227 -0.000004107 9 1 -0.000003609 0.000001310 0.000009878 10 6 0.000233126 -0.000875761 -0.000454581 11 1 -0.000048236 -0.000002418 -0.000022743 12 6 0.000604498 0.000079098 0.001001907 13 1 -0.000060575 0.000058088 -0.000035394 14 6 0.000197650 0.000796831 -0.000379669 15 1 -0.000043426 0.000002858 -0.000023664 16 6 0.000349701 -0.000076140 0.000785690 17 1 -0.000039740 -0.000017279 -0.000013248 18 6 -0.000160518 0.000000862 -0.000005707 19 1 0.000031629 -0.000018847 0.000018864 20 1 -0.000019594 -0.000000316 0.000023295 21 6 -0.000069213 -0.000013216 -0.000053320 22 1 0.000046201 0.000015052 0.000008143 23 1 -0.000011165 -0.000003329 0.000019871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001907 RMS 0.000301171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670133 RMS 0.000109236 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08164 0.00108 0.00242 0.00409 0.00491 Eigenvalues --- 0.00675 0.00972 0.01051 0.01212 0.01611 Eigenvalues --- 0.01667 0.01724 0.02004 0.02088 0.02237 Eigenvalues --- 0.02503 0.02557 0.02876 0.03050 0.03101 Eigenvalues --- 0.03229 0.03472 0.04035 0.04340 0.05156 Eigenvalues --- 0.05278 0.05637 0.05661 0.05782 0.06134 Eigenvalues --- 0.07041 0.07627 0.08512 0.08889 0.09159 Eigenvalues --- 0.10243 0.10360 0.10477 0.12114 0.18636 Eigenvalues --- 0.22403 0.22601 0.22815 0.23484 0.23897 Eigenvalues --- 0.25118 0.25232 0.25562 0.26407 0.26589 Eigenvalues --- 0.26757 0.27591 0.28133 0.29869 0.30045 Eigenvalues --- 0.30544 0.32305 0.33238 0.35822 0.42015 Eigenvalues --- 0.52045 0.52808 0.59210 Eigenvectors required to have negative eigenvalues: R6 R9 D10 R16 D14 1 -0.57450 -0.52910 -0.14952 -0.14303 0.13965 R4 D19 R15 D12 R20 1 0.13143 0.12212 0.12113 -0.11686 0.11401 RFO step: Lambda0=1.436094169D-05 Lambda=-8.53984620D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174534 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66533 -0.00001 0.00000 0.00061 0.00061 2.66595 R2 2.74678 -0.00009 0.00000 -0.00033 -0.00033 2.74645 R3 2.02885 -0.00006 0.00000 -0.00021 -0.00021 2.02865 R4 2.64375 -0.00047 0.00000 0.00062 0.00061 2.64436 R5 2.66900 -0.00011 0.00000 -0.00047 -0.00047 2.66853 R6 4.03245 0.00067 0.00000 0.00110 0.00110 4.03355 R7 4.39680 0.00008 0.00000 0.00702 0.00702 4.40382 R8 2.02730 -0.00002 0.00000 0.00029 0.00029 2.02759 R9 4.07321 0.00053 0.00000 -0.01154 -0.01155 4.06166 R10 4.38959 0.00007 0.00000 0.00778 0.00778 4.39737 R11 2.74520 -0.00005 0.00000 0.00014 0.00014 2.74535 R12 2.07464 0.00000 0.00000 0.00001 0.00001 2.07465 R13 2.07335 0.00000 0.00000 -0.00002 -0.00002 2.07333 R14 2.05209 0.00000 0.00000 0.00002 0.00002 2.05211 R15 2.62429 -0.00060 0.00000 0.00015 0.00015 2.62444 R16 2.66086 0.00057 0.00000 -0.00019 -0.00019 2.66067 R17 2.05881 -0.00005 0.00000 -0.00016 -0.00016 2.05865 R18 2.85451 -0.00014 0.00000 -0.00033 -0.00033 2.85418 R19 2.05253 0.00000 0.00000 -0.00011 -0.00011 2.05242 R20 2.62195 -0.00049 0.00000 0.00086 0.00086 2.62281 R21 2.05789 -0.00001 0.00000 0.00013 0.00013 2.05802 R22 2.85288 -0.00006 0.00000 0.00023 0.00023 2.85311 R23 2.08950 0.00003 0.00000 -0.00013 -0.00013 2.08937 R24 2.09993 -0.00001 0.00000 0.00006 0.00006 2.09999 R25 2.91500 -0.00006 0.00000 0.00005 0.00005 2.91505 R26 2.08969 0.00003 0.00000 -0.00018 -0.00018 2.08952 R27 2.10004 0.00000 0.00000 0.00001 0.00001 2.10005 A1 1.86969 -0.00001 0.00000 0.00012 0.00012 1.86980 A2 2.29772 0.00003 0.00000 -0.00047 -0.00047 2.29725 A3 1.94659 -0.00005 0.00000 -0.00023 -0.00023 1.94636 A4 1.53559 -0.00002 0.00000 0.00213 0.00213 1.53772 A5 1.90531 0.00005 0.00000 0.00010 0.00010 1.90541 A6 1.88558 -0.00001 0.00000 -0.00077 -0.00077 1.88481 A7 1.77934 -0.00003 0.00000 -0.00041 -0.00041 1.77893 A8 1.77854 0.00001 0.00000 -0.00206 -0.00206 1.77648 A9 1.90752 0.00004 0.00000 -0.00050 -0.00050 1.90702 A10 1.94947 -0.00004 0.00000 -0.00100 -0.00101 1.94847 A11 1.77866 -0.00003 0.00000 -0.00014 -0.00014 1.77852 A12 2.30393 0.00001 0.00000 -0.00225 -0.00227 2.30167 A13 1.87942 0.00002 0.00000 0.00087 0.00087 1.88030 A14 1.52272 -0.00003 0.00000 0.00586 0.00587 1.52859 A15 1.78567 0.00002 0.00000 -0.00424 -0.00425 1.78142 A16 1.86956 0.00002 0.00000 0.00018 0.00018 1.86974 A17 1.85889 -0.00010 0.00000 -0.00012 -0.00013 1.85876 A18 1.89667 0.00001 0.00000 0.00024 0.00024 1.89690 A19 1.88599 0.00003 0.00000 0.00007 0.00007 1.88606 A20 1.89809 0.00001 0.00000 -0.00018 -0.00018 1.89791 A21 1.88613 0.00003 0.00000 0.00002 0.00002 1.88615 A22 2.03083 0.00000 0.00000 -0.00004 -0.00004 2.03079 A23 2.10989 0.00000 0.00000 0.00005 0.00005 2.10994 A24 2.09704 0.00001 0.00000 0.00022 0.00022 2.09726 A25 2.06018 -0.00002 0.00000 -0.00039 -0.00039 2.05979 A26 1.70522 0.00005 0.00000 0.00031 0.00031 1.70553 A27 1.71244 -0.00002 0.00000 -0.00060 -0.00060 1.71185 A28 1.66477 -0.00009 0.00000 0.00003 0.00003 1.66480 A29 2.09583 -0.00002 0.00000 0.00002 0.00002 2.09585 A30 2.09353 0.00004 0.00000 -0.00027 -0.00027 2.09326 A31 2.01538 0.00000 0.00000 0.00035 0.00035 2.01573 A32 2.09616 0.00003 0.00000 0.00048 0.00048 2.09664 A33 2.06135 -0.00004 0.00000 -0.00071 -0.00071 2.06064 A34 2.10989 0.00001 0.00000 0.00001 0.00001 2.10990 A35 1.69621 0.00006 0.00000 0.00313 0.00313 1.69934 A36 1.71376 -0.00002 0.00000 -0.00123 -0.00123 1.71252 A37 1.65736 -0.00007 0.00000 0.00222 0.00222 1.65958 A38 2.09781 -0.00001 0.00000 -0.00056 -0.00056 2.09725 A39 2.09695 0.00001 0.00000 -0.00121 -0.00122 2.09573 A40 2.01624 0.00000 0.00000 0.00009 0.00009 2.01633 A41 1.93883 0.00003 0.00000 0.00022 0.00022 1.93904 A42 1.87873 -0.00006 0.00000 -0.00012 -0.00012 1.87861 A43 1.96903 0.00003 0.00000 -0.00033 -0.00033 1.96870 A44 1.83880 0.00002 0.00000 -0.00010 -0.00010 1.83870 A45 1.92667 -0.00005 0.00000 0.00051 0.00052 1.92719 A46 1.90628 0.00002 0.00000 -0.00019 -0.00019 1.90608 A47 1.69671 0.00008 0.00000 -0.00061 -0.00061 1.69609 A48 1.96957 -0.00001 0.00000 -0.00052 -0.00052 1.96905 A49 1.93830 0.00002 0.00000 0.00037 0.00037 1.93867 A50 1.87906 -0.00002 0.00000 -0.00015 -0.00015 1.87891 A51 1.92664 -0.00001 0.00000 0.00047 0.00048 1.92712 A52 1.90621 0.00001 0.00000 -0.00015 -0.00015 1.90606 A53 1.83851 0.00001 0.00000 -0.00001 -0.00001 1.83850 A54 1.69979 0.00006 0.00000 -0.00114 -0.00114 1.69865 D1 0.09086 0.00001 0.00000 0.00213 0.00213 0.09298 D2 2.78688 0.00004 0.00000 -0.00476 -0.00477 2.78211 D3 -1.89445 -0.00001 0.00000 0.00140 0.00140 -1.89305 D4 -0.14928 0.00001 0.00000 -0.00179 -0.00179 -0.15107 D5 1.89284 -0.00002 0.00000 -0.00194 -0.00194 1.89089 D6 -2.17216 0.00001 0.00000 -0.00179 -0.00179 -2.17395 D7 1.23024 0.00002 0.00000 0.00215 0.00214 1.23239 D8 -2.51505 0.00010 0.00000 0.00095 0.00095 -2.51410 D9 -0.73390 0.00005 0.00000 0.00135 0.00134 -0.73256 D10 2.55408 0.00004 0.00000 -0.00288 -0.00288 2.55120 D11 -0.01839 0.00001 0.00000 0.00530 0.00530 -0.01310 D12 -1.81022 0.00003 0.00000 -0.00285 -0.00285 -1.81307 D13 0.00575 -0.00001 0.00000 -0.00163 -0.00163 0.00412 D14 -2.56672 -0.00004 0.00000 0.00655 0.00655 -2.56017 D15 1.92463 -0.00002 0.00000 -0.00159 -0.00160 1.92304 D16 -1.91588 0.00002 0.00000 -0.00083 -0.00082 -1.91671 D17 1.79483 -0.00002 0.00000 0.00736 0.00735 1.80218 D18 0.00300 0.00000 0.00000 -0.00079 -0.00079 0.00221 D19 -2.77587 -0.00006 0.00000 0.00157 0.00157 -2.77431 D20 -0.10003 0.00000 0.00000 0.00047 0.00047 -0.09956 D21 1.89169 0.00000 0.00000 -0.00056 -0.00056 1.89113 D22 -2.95673 0.00003 0.00000 0.00060 0.00060 -2.95613 D23 -0.82710 0.00002 0.00000 0.00056 0.00055 -0.82654 D24 1.21024 0.00000 0.00000 0.00081 0.00081 1.21105 D25 0.99709 0.00001 0.00000 0.00043 0.00043 0.99751 D26 3.12672 0.00000 0.00000 0.00038 0.00038 3.12710 D27 -1.11913 -0.00002 0.00000 0.00064 0.00064 -1.11849 D28 -1.00917 -0.00002 0.00000 0.00080 0.00080 -1.00837 D29 1.12047 -0.00003 0.00000 0.00075 0.00075 1.12122 D30 -3.12538 -0.00006 0.00000 0.00101 0.00101 -3.12437 D31 0.43852 0.00005 0.00000 -0.00243 -0.00243 0.43609 D32 2.51354 -0.00008 0.00000 -0.00005 -0.00004 2.51350 D33 -1.20732 -0.00002 0.00000 -0.00827 -0.00826 -1.21557 D34 0.73810 -0.00003 0.00000 -0.00219 -0.00218 0.73592 D35 1.00415 0.00004 0.00000 0.00057 0.00057 1.00472 D36 -1.12561 0.00004 0.00000 0.00067 0.00067 -1.12494 D37 3.12066 0.00005 0.00000 0.00033 0.00033 3.12099 D38 -1.00192 0.00000 0.00000 0.00085 0.00085 -1.00106 D39 -3.13168 0.00000 0.00000 0.00096 0.00096 -3.13072 D40 1.11459 0.00001 0.00000 0.00062 0.00062 1.11521 D41 2.95193 0.00000 0.00000 0.00076 0.00076 2.95268 D42 0.82217 -0.00001 0.00000 0.00086 0.00086 0.82303 D43 -1.21475 0.00001 0.00000 0.00052 0.00052 -1.21423 D44 -0.44965 -0.00005 0.00000 0.00489 0.00489 -0.44476 D45 0.15267 -0.00001 0.00000 0.00083 0.00083 0.15351 D46 -1.88850 0.00002 0.00000 0.00071 0.00071 -1.88778 D47 2.17546 -0.00001 0.00000 0.00086 0.00086 2.17633 D48 1.81056 0.00001 0.00000 0.00105 0.00105 1.81161 D49 -0.00567 0.00000 0.00000 0.00156 0.00156 -0.00411 D50 -2.71351 -0.00006 0.00000 0.00121 0.00121 -2.71230 D51 -1.13960 0.00004 0.00000 0.00177 0.00177 -1.13782 D52 -2.95583 0.00004 0.00000 0.00228 0.00228 -2.95354 D53 0.61952 -0.00002 0.00000 0.00193 0.00193 0.62145 D54 -0.00164 0.00001 0.00000 0.00057 0.00057 -0.00108 D55 -2.95498 0.00004 0.00000 0.00183 0.00183 -2.95315 D56 2.94997 -0.00003 0.00000 -0.00017 -0.00017 2.94980 D57 -0.00336 0.00000 0.00000 0.00109 0.00109 -0.00227 D58 -0.98397 0.00004 0.00000 -0.00168 -0.00168 -0.98564 D59 -2.98872 0.00003 0.00000 -0.00160 -0.00160 -2.99032 D60 1.19010 0.00002 0.00000 -0.00108 -0.00108 1.18903 D61 -2.76600 0.00003 0.00000 -0.00199 -0.00199 -2.76800 D62 1.51243 0.00002 0.00000 -0.00192 -0.00192 1.51051 D63 -0.59193 0.00001 0.00000 -0.00140 -0.00140 -0.59333 D64 0.79020 -0.00002 0.00000 -0.00226 -0.00226 0.78793 D65 -1.21455 -0.00003 0.00000 -0.00219 -0.00219 -1.21674 D66 2.96427 -0.00004 0.00000 -0.00167 -0.00167 2.96260 D67 1.13463 -0.00002 0.00000 -0.00014 -0.00014 1.13448 D68 2.94728 -0.00001 0.00000 0.00021 0.00021 2.94749 D69 -0.61105 0.00002 0.00000 -0.00439 -0.00439 -0.61544 D70 -1.81716 0.00001 0.00000 0.00108 0.00108 -1.81609 D71 -0.00451 0.00002 0.00000 0.00143 0.00143 -0.00308 D72 2.72034 0.00005 0.00000 -0.00317 -0.00317 2.71718 D73 -1.18866 -0.00004 0.00000 -0.00009 -0.00009 -1.18876 D74 0.98537 -0.00004 0.00000 0.00043 0.00042 0.98579 D75 2.98968 -0.00004 0.00000 0.00052 0.00052 2.99020 D76 0.57899 0.00000 0.00000 0.00468 0.00468 0.58367 D77 2.75303 -0.00001 0.00000 0.00520 0.00520 2.75822 D78 -1.52584 0.00000 0.00000 0.00530 0.00529 -1.52055 D79 -2.96072 0.00002 0.00000 0.00015 0.00015 -2.96057 D80 -0.78669 0.00002 0.00000 0.00067 0.00067 -0.78602 D81 1.21762 0.00003 0.00000 0.00077 0.00077 1.21839 D82 0.55247 0.00009 0.00000 0.00179 0.00179 0.55426 D83 2.58194 0.00005 0.00000 0.00170 0.00170 2.58364 D84 -1.64534 0.00006 0.00000 0.00167 0.00167 -1.64366 D85 0.00738 -0.00002 0.00000 -0.00182 -0.00182 0.00556 D86 -2.17301 -0.00003 0.00000 -0.00229 -0.00228 -2.17529 D87 2.09664 -0.00004 0.00000 -0.00245 -0.00245 2.09419 D88 2.18808 0.00001 0.00000 -0.00138 -0.00139 2.18670 D89 0.00769 0.00000 0.00000 -0.00185 -0.00185 0.00585 D90 -2.00585 -0.00001 0.00000 -0.00201 -0.00202 -2.00786 D91 -2.08116 0.00002 0.00000 -0.00133 -0.00133 -2.08249 D92 2.02164 0.00001 0.00000 -0.00179 -0.00179 2.01985 D93 0.00810 0.00000 0.00000 -0.00196 -0.00196 0.00614 D94 -0.55760 -0.00005 0.00000 0.00055 0.00055 -0.55705 D95 1.64051 -0.00006 0.00000 0.00050 0.00049 1.64100 D96 -2.58703 -0.00004 0.00000 0.00055 0.00055 -2.58649 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.009077 0.001800 NO RMS Displacement 0.001746 0.001200 NO Predicted change in Energy= 2.911716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.740200 1.172692 -0.272033 2 6 0 -0.623563 -0.711017 -0.947153 3 1 0 -0.301156 -1.439033 -1.667209 4 6 0 -0.615523 0.688069 -0.972377 5 1 0 -0.276829 1.389156 -1.710612 6 8 0 -1.758226 -1.155461 -0.233632 7 6 0 -2.406575 0.022721 0.315990 8 1 0 -2.245242 0.039947 1.401790 9 1 0 -3.450561 0.025214 -0.021412 10 6 0 0.585108 -0.681440 1.465165 11 1 0 0.114358 -1.208664 2.289590 12 6 0 0.972000 -1.356840 0.314995 13 1 0 0.808533 -2.430634 0.231199 14 6 0 0.600494 0.726258 1.442298 15 1 0 0.140547 1.289646 2.248924 16 6 0 1.003858 1.355991 0.273074 17 1 0 0.859325 2.428521 0.151294 18 6 0 2.074449 -0.797460 -0.552706 19 1 0 2.015409 -1.200731 -1.580491 20 1 0 3.041486 -1.165528 -0.147390 21 6 0 2.089516 0.744808 -0.579741 22 1 0 2.031957 1.112907 -1.620806 23 1 0 3.066163 1.107751 -0.193190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291511 0.000000 3 H 3.292183 1.073515 0.000000 4 C 1.410758 1.399337 2.259686 0.000000 5 H 2.063449 2.261376 2.828627 1.072953 0.000000 6 O 2.328539 1.412127 2.063639 2.291313 3.294098 7 C 1.453361 2.305002 3.240770 2.304440 3.241925 8 H 2.083233 2.951496 3.922449 2.951731 3.921997 9 H 2.074813 3.064466 3.843361 3.062867 3.845297 10 C 3.444230 2.698341 3.342332 3.042808 3.887913 11 H 3.958807 3.356887 3.985220 3.843274 4.785741 12 C 3.754885 2.134461 2.357290 2.891229 3.633614 13 H 4.442210 2.529129 2.412185 3.633571 4.420344 14 C 2.935487 3.045251 3.894932 2.703851 3.339158 15 H 3.147397 3.847262 4.793422 3.363081 3.982717 16 C 2.803675 2.899995 3.644162 2.149339 2.361413 17 H 2.917849 3.641736 4.428504 2.543027 2.416158 18 C 4.302536 2.728063 2.701339 3.101430 3.413290 19 H 4.631392 2.757736 2.330404 3.295326 3.461041 20 H 5.324221 3.778728 3.682107 4.182121 4.470044 21 C 3.865810 3.100841 3.415708 2.733974 2.700674 22 H 4.006486 3.291245 3.458030 2.758640 2.326987 23 H 4.807448 4.182159 4.471877 3.786565 3.682031 6 7 8 9 10 6 O 0.000000 7 C 1.452774 0.000000 8 H 2.083457 1.097856 0.000000 9 H 2.074375 1.097157 1.865078 0.000000 10 C 2.932886 3.281252 2.921523 4.358428 0.000000 11 H 3.142618 3.430235 2.813349 4.424007 1.085931 12 C 2.792074 3.649378 3.671891 4.645674 1.388792 13 H 2.903512 4.045127 4.098731 4.922894 2.152271 14 C 3.451545 3.287247 2.927606 4.364053 1.407968 15 H 3.968245 3.439355 2.823361 4.432749 2.167278 16 C 3.767392 3.662035 3.682746 4.658276 2.397406 17 H 4.454735 4.059692 4.111856 4.937694 3.387228 18 C 3.862559 4.637553 4.814669 5.611132 2.510657 19 H 4.007043 4.964616 5.346628 5.814679 3.404621 20 H 4.800497 5.595357 5.639381 6.601546 2.977997 21 C 4.305337 4.640967 4.818031 5.614445 2.911884 22 H 4.629819 4.963894 5.346191 5.813703 3.851789 23 H 5.329023 5.602447 5.647583 6.608259 3.479509 11 12 13 14 15 11 H 0.000000 12 C 2.157900 0.000000 13 H 2.492400 1.089393 0.000000 14 C 2.167523 2.397525 3.387625 0.000000 15 H 2.498779 3.381610 4.284612 1.086095 0.000000 16 C 3.381568 2.713341 3.791890 1.387931 2.157242 17 H 4.284437 3.790574 4.860077 2.152065 2.492735 18 C 3.477023 1.510365 2.210047 2.911065 3.993134 19 H 4.311796 2.169317 2.500287 3.853898 4.937763 20 H 3.809043 2.129125 2.594206 3.473385 4.492844 21 C 3.993791 2.542895 3.518803 2.511210 3.478028 22 H 4.935390 3.312172 4.181313 3.403115 4.310856 23 H 4.499237 3.273832 4.218669 2.983268 3.815264 16 17 18 19 20 16 C 0.000000 17 H 1.089055 0.000000 18 C 2.542721 3.518395 0.000000 19 H 3.315986 4.184146 1.105647 0.000000 20 H 3.269063 4.215238 1.111268 1.762910 0.000000 21 C 1.509798 2.209677 1.542579 2.189090 2.177742 22 H 2.168608 2.499249 2.189098 2.314049 2.895061 23 H 2.128880 2.594848 2.177747 2.890982 2.273875 21 22 23 21 C 0.000000 22 H 1.105725 0.000000 23 H 1.111301 1.762866 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 8 0 1.746846 -1.165252 -0.249250 2 6 0 0.622337 0.703795 -0.951508 3 1 0 0.298914 1.421349 -1.681541 4 6 0 0.622493 -0.695515 -0.960176 5 1 0 0.291123 -1.407250 -1.691514 6 8 0 1.751248 1.163257 -0.238377 7 6 0 2.403959 -0.004540 0.327991 8 1 0 2.237932 -0.009859 1.413207 9 1 0 3.449424 -0.004938 -0.004812 10 6 0 -0.596792 0.695713 1.455710 11 1 0 -0.132745 1.235390 2.275866 12 6 0 -0.982493 1.355191 0.295940 13 1 0 -0.824865 2.428853 0.200131 14 6 0 -0.603942 -0.712222 1.449468 15 1 0 -0.144316 -1.263337 2.264711 16 6 0 -0.998489 -1.358085 0.286049 17 1 0 -0.847224 -2.431121 0.177624 18 6 0 -2.077846 0.779167 -0.569855 19 1 0 -2.016596 1.170587 -1.602083 20 1 0 -3.048776 1.146360 -0.173143 21 6 0 -2.083881 -0.763375 -0.578668 22 1 0 -2.019595 -1.143424 -1.615036 23 1 0 -3.060113 -1.127408 -0.192094 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533090 1.0815261 0.9943815 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 382.1473007574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001289 -0.000070 -0.000542 Ang= 0.16 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) = -0.615249521945E-02 A.U. after 14 cycles NFock= 13 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 8 -0.000051340 0.000006768 0.000012487 2 6 -0.000058270 -0.000048816 -0.000035451 3 1 -0.000010294 -0.000004786 0.000008006 4 6 0.000101882 0.000049000 0.000077131 5 1 -0.000010411 0.000006498 -0.000023792 6 8 0.000020522 0.000005496 -0.000023029 7 6 -0.000002908 0.000015663 0.000002891 8 1 0.000001498 -0.000001484 -0.000001030 9 1 -0.000000558 0.000000558 0.000001871 10 6 0.000000281 0.000028498 -0.000033721 11 1 0.000006183 -0.000000721 0.000002618 12 6 0.000060283 -0.000011981 0.000063453 13 1 -0.000006594 0.000009570 -0.000004014 14 6 -0.000032228 -0.000061081 0.000038688 15 1 0.000009093 0.000000663 0.000002604 16 6 -0.000095201 -0.000003353 -0.000086773 17 1 0.000016468 0.000018161 0.000015986 18 6 -0.000011015 0.000008540 0.000010418 19 1 0.000003398 0.000003294 -0.000004955 20 1 0.000000251 0.000000611 -0.000002036 21 6 0.000040110 -0.000015098 -0.000012173 22 1 0.000015612 -0.000002114 -0.000007636 23 1 0.000003238 -0.000003886 -0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101882 RMS 0.000031209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051519 RMS 0.000010395 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 --- -0.08116 0.00099 0.00200 0.00247 0.00490 Eigenvalues --- 0.00683 0.00954 0.01050 0.01212 0.01603 Eigenvalues --- 0.01639 0.01722 0.02005 0.02104 0.02235 Eigenvalues --- 0.02502 0.02568 0.02870 0.03049 0.03106 Eigenvalues --- 0.03207 0.03469 0.04034 0.04345 0.05158 Eigenvalues --- 0.05278 0.05628 0.05659 0.05765 0.06128 Eigenvalues --- 0.07039 0.07633 0.08512 0.08889 0.09158 Eigenvalues --- 0.10244 0.10359 0.10477 0.12111 0.18634 Eigenvalues --- 0.22402 0.22597 0.22814 0.23488 0.23897 Eigenvalues --- 0.25118 0.25230 0.25561 0.26407 0.26591 Eigenvalues --- 0.26757 0.27591 0.28133 0.29868 0.30041 Eigenvalues --- 0.30544 0.32294 0.33237 0.35913 0.42034 Eigenvalues --- 0.52036 0.52806 0.59252 Eigenvectors required to have negative eigenvalues: R6 R9 D10 R16 D14 1 -0.56801 -0.53755 -0.14809 -0.14193 0.14057 R4 D19 R15 D12 R20 1 0.13084 0.12117 0.11937 -0.11579 0.11405 RFO step: Lambda0=8.982007110D-09 Lambda=-2.29728689D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213471 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000316 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66595 0.00004 0.00000 0.00119 0.00119 2.66714 R2 2.74645 -0.00001 0.00000 -0.00051 -0.00051 2.74594 R3 2.02865 0.00000 0.00000 -0.00045 -0.00045 2.02819 R4 2.64436 0.00004 0.00000 0.00001 0.00001 2.64437 R5 2.66853 -0.00002 0.00000 -0.00106 -0.00106 2.66747 R6 4.03355 0.00003 0.00000 0.01237 0.01237 4.04592 R7 4.40382 0.00001 0.00000 0.00074 0.00074 4.40456 R8 2.02759 0.00002 0.00000 0.00046 0.00046 2.02805 R9 4.06166 -0.00005 0.00000 -0.01232 -0.01232 4.04934 R10 4.39737 0.00001 0.00000 0.00635 0.00636 4.40372 R11 2.74535 0.00002 0.00000 0.00045 0.00045 2.74579 R12 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R13 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R14 2.05211 0.00000 0.00000 0.00014 0.00014 2.05225 R15 2.62444 -0.00002 0.00000 -0.00076 -0.00076 2.62368 R16 2.66067 -0.00003 0.00000 0.00003 0.00003 2.66071 R17 2.05865 -0.00001 0.00000 -0.00029 -0.00029 2.05836 R18 2.85418 -0.00001 0.00000 -0.00041 -0.00041 2.85377 R19 2.05242 0.00000 0.00000 -0.00013 -0.00013 2.05229 R20 2.62281 0.00005 0.00000 0.00064 0.00064 2.62345 R21 2.05802 0.00001 0.00000 0.00026 0.00026 2.05828 R22 2.85311 0.00004 0.00000 0.00050 0.00049 2.85360 R23 2.08937 0.00001 0.00000 0.00004 0.00004 2.08941 R24 2.09999 0.00000 0.00000 0.00007 0.00007 2.10006 R25 2.91505 -0.00001 0.00000 -0.00003 -0.00003 2.91502 R26 2.08952 0.00000 0.00000 -0.00009 -0.00009 2.08943 R27 2.10005 0.00000 0.00000 0.00002 0.00002 2.10007 A1 1.86980 -0.00001 0.00000 0.00001 0.00001 1.86982 A2 2.29725 0.00001 0.00000 0.00191 0.00190 2.29915 A3 1.94636 0.00000 0.00000 0.00065 0.00064 1.94700 A4 1.53772 0.00000 0.00000 -0.00340 -0.00340 1.53433 A5 1.90541 0.00000 0.00000 0.00069 0.00069 1.90609 A6 1.88481 -0.00001 0.00000 -0.00200 -0.00201 1.88280 A7 1.77893 0.00001 0.00000 -0.00014 -0.00013 1.77880 A8 1.77648 0.00000 0.00000 0.00154 0.00154 1.77802 A9 1.90702 -0.00001 0.00000 -0.00075 -0.00076 1.90627 A10 1.94847 0.00001 0.00000 -0.00125 -0.00127 1.94720 A11 1.77852 0.00001 0.00000 0.00027 0.00027 1.77879 A12 2.30167 -0.00001 0.00000 -0.00194 -0.00196 2.29970 A13 1.88030 0.00001 0.00000 0.00197 0.00197 1.88227 A14 1.52859 0.00000 0.00000 0.00468 0.00468 1.53327 A15 1.78142 0.00000 0.00000 -0.00293 -0.00294 1.77849 A16 1.86974 0.00001 0.00000 0.00005 0.00006 1.86979 A17 1.85876 0.00001 0.00000 -0.00005 -0.00005 1.85871 A18 1.89690 0.00000 0.00000 0.00043 0.00044 1.89734 A19 1.88606 0.00000 0.00000 0.00007 0.00007 1.88613 A20 1.89791 0.00000 0.00000 -0.00045 -0.00045 1.89747 A21 1.88615 0.00000 0.00000 0.00000 0.00000 1.88615 A22 2.03079 0.00000 0.00000 -0.00002 -0.00002 2.03077 A23 2.10994 0.00000 0.00000 0.00001 0.00001 2.10994 A24 2.09726 -0.00001 0.00000 -0.00027 -0.00027 2.09699 A25 2.05979 0.00001 0.00000 0.00034 0.00034 2.06013 A26 1.70553 0.00000 0.00000 -0.00268 -0.00268 1.70285 A27 1.71185 0.00000 0.00000 0.00000 0.00000 1.71185 A28 1.66480 0.00000 0.00000 -0.00191 -0.00191 1.66289 A29 2.09585 0.00000 0.00000 0.00068 0.00068 2.09653 A30 2.09326 0.00001 0.00000 0.00092 0.00091 2.09417 A31 2.01573 0.00000 0.00000 0.00034 0.00034 2.01606 A32 2.09664 0.00000 0.00000 0.00026 0.00026 2.09690 A33 2.06064 0.00000 0.00000 -0.00040 -0.00040 2.06024 A34 2.10990 0.00000 0.00000 0.00003 0.00003 2.10994 A35 1.69934 0.00000 0.00000 0.00275 0.00276 1.70209 A36 1.71252 0.00000 0.00000 -0.00056 -0.00057 1.71196 A37 1.65958 0.00001 0.00000 0.00264 0.00264 1.66222 A38 2.09725 0.00000 0.00000 -0.00056 -0.00056 2.09668 A39 2.09573 -0.00001 0.00000 -0.00122 -0.00123 2.09450 A40 2.01633 0.00000 0.00000 -0.00020 -0.00020 2.01613 A41 1.93904 0.00000 0.00000 0.00008 0.00008 1.93912 A42 1.87861 -0.00001 0.00000 0.00000 0.00000 1.87862 A43 1.96870 0.00001 0.00000 0.00012 0.00012 1.96882 A44 1.83870 0.00000 0.00000 -0.00016 -0.00016 1.83854 A45 1.92719 -0.00001 0.00000 0.00014 0.00014 1.92733 A46 1.90608 0.00000 0.00000 -0.00021 -0.00021 1.90588 A47 1.69609 0.00000 0.00000 0.00055 0.00055 1.69665 A48 1.96905 -0.00001 0.00000 -0.00017 -0.00017 1.96887 A49 1.93867 0.00000 0.00000 0.00041 0.00041 1.93908 A50 1.87891 0.00001 0.00000 -0.00029 -0.00029 1.87862 A51 1.92712 0.00001 0.00000 0.00018 0.00018 1.92730 A52 1.90606 -0.00001 0.00000 -0.00017 -0.00016 1.90589 A53 1.83850 0.00000 0.00000 0.00003 0.00003 1.83853 A54 1.69865 -0.00001 0.00000 -0.00161 -0.00161 1.69704 D1 0.09298 0.00001 0.00000 0.00310 0.00310 0.09608 D2 2.78211 -0.00001 0.00000 -0.00392 -0.00392 2.77819 D3 -1.89305 0.00000 0.00000 0.00104 0.00105 -1.89200 D4 -0.15107 0.00000 0.00000 -0.00140 -0.00140 -0.15247 D5 1.89089 0.00000 0.00000 -0.00173 -0.00173 1.88916 D6 -2.17395 0.00000 0.00000 -0.00141 -0.00141 -2.17536 D7 1.23239 -0.00001 0.00000 -0.00637 -0.00638 1.22601 D8 -2.51410 -0.00001 0.00000 0.00044 0.00044 -2.51366 D9 -0.73256 0.00000 0.00000 -0.00102 -0.00102 -0.73358 D10 2.55120 0.00000 0.00000 0.00305 0.00306 2.55425 D11 -0.01310 0.00001 0.00000 0.01165 0.01165 -0.00145 D12 -1.81307 0.00001 0.00000 0.00397 0.00397 -1.80910 D13 0.00412 -0.00001 0.00000 -0.00362 -0.00362 0.00050 D14 -2.56017 0.00001 0.00000 0.00498 0.00497 -2.55520 D15 1.92304 0.00000 0.00000 -0.00271 -0.00271 1.92033 D16 -1.91671 -0.00001 0.00000 -0.00281 -0.00281 -1.91952 D17 1.80218 0.00001 0.00000 0.00579 0.00578 1.80796 D18 0.00221 0.00000 0.00000 -0.00189 -0.00189 0.00031 D19 -2.77431 0.00000 0.00000 -0.00302 -0.00302 -2.77733 D20 -0.09956 0.00000 0.00000 0.00268 0.00268 -0.09688 D21 1.89113 -0.00001 0.00000 0.00062 0.00062 1.89175 D22 -2.95613 0.00001 0.00000 0.00168 0.00168 -2.95445 D23 -0.82654 0.00000 0.00000 0.00171 0.00172 -0.82483 D24 1.21105 0.00000 0.00000 0.00167 0.00167 1.21272 D25 0.99751 0.00000 0.00000 0.00155 0.00155 0.99906 D26 3.12710 0.00000 0.00000 0.00158 0.00158 3.12868 D27 -1.11849 0.00000 0.00000 0.00153 0.00153 -1.11696 D28 -1.00837 0.00001 0.00000 0.00161 0.00161 -1.00676 D29 1.12122 0.00000 0.00000 0.00164 0.00164 1.12286 D30 -3.12437 0.00000 0.00000 0.00160 0.00159 -3.12278 D31 0.43609 0.00000 0.00000 0.00313 0.00313 0.43922 D32 2.51350 0.00002 0.00000 0.00023 0.00023 2.51373 D33 -1.21557 0.00000 0.00000 -0.00841 -0.00840 -1.22397 D34 0.73592 0.00001 0.00000 -0.00186 -0.00186 0.73405 D35 1.00472 0.00000 0.00000 0.00153 0.00153 1.00625 D36 -1.12494 0.00000 0.00000 0.00156 0.00156 -1.12338 D37 3.12099 0.00000 0.00000 0.00132 0.00133 3.12232 D38 -1.00106 0.00001 0.00000 0.00150 0.00150 -0.99956 D39 -3.13072 0.00000 0.00000 0.00153 0.00153 -3.12919 D40 1.11521 0.00000 0.00000 0.00129 0.00130 1.11651 D41 2.95268 0.00001 0.00000 0.00124 0.00123 2.95392 D42 0.82303 0.00001 0.00000 0.00127 0.00127 0.82429 D43 -1.21423 0.00000 0.00000 0.00103 0.00103 -1.21319 D44 -0.44476 0.00000 0.00000 0.00433 0.00433 -0.44044 D45 0.15351 0.00000 0.00000 -0.00074 -0.00074 0.15276 D46 -1.88778 0.00000 0.00000 -0.00100 -0.00100 -1.88879 D47 2.17633 0.00000 0.00000 -0.00068 -0.00068 2.17564 D48 1.81161 0.00001 0.00000 0.00186 0.00186 1.81347 D49 -0.00411 0.00001 0.00000 0.00336 0.00336 -0.00075 D50 -2.71230 0.00000 0.00000 -0.00181 -0.00181 -2.71412 D51 -1.13782 0.00000 0.00000 0.00144 0.00144 -1.13638 D52 -2.95354 0.00001 0.00000 0.00294 0.00294 -2.95060 D53 0.62145 0.00000 0.00000 -0.00223 -0.00223 0.61922 D54 -0.00108 0.00001 0.00000 0.00092 0.00092 -0.00015 D55 -2.95315 0.00000 0.00000 0.00158 0.00158 -2.95157 D56 2.94980 0.00001 0.00000 0.00137 0.00137 2.95117 D57 -0.00227 0.00000 0.00000 0.00202 0.00202 -0.00025 D58 -0.98564 0.00000 0.00000 -0.00066 -0.00066 -0.98630 D59 -2.99032 0.00000 0.00000 -0.00051 -0.00051 -2.99083 D60 1.18903 0.00000 0.00000 -0.00033 -0.00033 1.18870 D61 -2.76800 0.00001 0.00000 0.00345 0.00345 -2.76455 D62 1.51051 0.00000 0.00000 0.00360 0.00360 1.51411 D63 -0.59333 0.00001 0.00000 0.00378 0.00378 -0.58954 D64 0.78793 0.00000 0.00000 -0.00157 -0.00157 0.78637 D65 -1.21674 0.00000 0.00000 -0.00142 -0.00142 -1.21816 D66 2.96260 0.00000 0.00000 -0.00123 -0.00123 2.96137 D67 1.13448 0.00001 0.00000 0.00146 0.00146 1.13594 D68 2.94749 0.00001 0.00000 0.00237 0.00237 2.94986 D69 -0.61544 0.00000 0.00000 -0.00305 -0.00304 -0.61849 D70 -1.81609 0.00000 0.00000 0.00210 0.00209 -1.81399 D71 -0.00308 0.00001 0.00000 0.00300 0.00300 -0.00007 D72 2.71718 -0.00001 0.00000 -0.00241 -0.00241 2.71477 D73 -1.18876 -0.00001 0.00000 -0.00003 -0.00003 -1.18879 D74 0.98579 0.00000 0.00000 0.00039 0.00039 0.98619 D75 2.99020 0.00000 0.00000 0.00048 0.00048 2.99068 D76 0.58367 0.00000 0.00000 0.00455 0.00455 0.58822 D77 2.75822 0.00000 0.00000 0.00498 0.00498 2.76320 D78 -1.52055 0.00001 0.00000 0.00506 0.00506 -1.51549 D79 -2.96057 -0.00001 0.00000 -0.00069 -0.00069 -2.96126 D80 -0.78602 -0.00001 0.00000 -0.00027 -0.00027 -0.78629 D81 1.21839 -0.00001 0.00000 -0.00018 -0.00018 1.21821 D82 0.55426 0.00001 0.00000 0.00155 0.00155 0.55581 D83 2.58364 0.00000 0.00000 0.00149 0.00150 2.58514 D84 -1.64366 0.00000 0.00000 0.00123 0.00123 -1.64243 D85 0.00556 -0.00001 0.00000 -0.00478 -0.00478 0.00078 D86 -2.17529 -0.00001 0.00000 -0.00533 -0.00533 -2.18062 D87 2.09419 -0.00001 0.00000 -0.00537 -0.00537 2.08881 D88 2.18670 -0.00001 0.00000 -0.00448 -0.00448 2.18221 D89 0.00585 0.00000 0.00000 -0.00503 -0.00503 0.00081 D90 -2.00786 0.00000 0.00000 -0.00508 -0.00508 -2.01294 D91 -2.08249 -0.00001 0.00000 -0.00472 -0.00472 -2.08721 D92 2.01985 0.00000 0.00000 -0.00527 -0.00527 2.01458 D93 0.00614 0.00000 0.00000 -0.00531 -0.00531 0.00083 D94 -0.55705 0.00001 0.00000 0.00102 0.00102 -0.55604 D95 1.64100 0.00000 0.00000 0.00124 0.00123 1.64223 D96 -2.58649 0.00000 0.00000 0.00115 0.00114 -2.58534 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.002135 0.001200 NO Predicted change in Energy=-1.143887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.739688 1.174745 -0.272600 2 6 0 -0.625396 -0.710175 -0.947886 3 1 0 -0.301780 -1.439637 -1.665574 4 6 0 -0.614061 0.688915 -0.971849 5 1 0 -0.277996 1.388434 -1.713124 6 8 0 -1.759113 -1.153306 -0.233157 7 6 0 -2.406558 0.025794 0.316185 8 1 0 -2.244786 0.042909 1.401923 9 1 0 -3.450676 0.028796 -0.020785 10 6 0 0.586695 -0.683251 1.465507 11 1 0 0.116652 -1.210697 2.290288 12 6 0 0.975852 -1.358834 0.316692 13 1 0 0.812511 -2.432426 0.232082 14 6 0 0.599034 0.724479 1.441661 15 1 0 0.138391 1.287638 2.247956 16 6 0 0.999858 1.353929 0.271007 17 1 0 0.854763 2.426578 0.149689 18 6 0 2.075613 -0.797722 -0.552921 19 1 0 2.015191 -1.200785 -1.580728 20 1 0 3.044005 -1.164626 -0.149692 21 6 0 2.088829 0.744557 -0.579339 22 1 0 2.034177 1.113145 -1.620336 23 1 0 3.063810 1.108413 -0.189431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291415 0.000000 3 H 3.292864 1.073275 0.000000 4 C 1.411388 1.399341 2.260422 0.000000 5 H 2.063327 2.260627 2.828570 1.073199 0.000000 6 O 2.328466 1.411565 2.063401 2.291416 3.293091 7 C 1.453090 2.304791 3.241134 2.304736 3.241244 8 H 2.083315 2.951468 3.922086 2.951505 3.922017 9 H 2.074629 3.063952 3.844109 3.063766 3.844285 10 C 3.447495 2.700806 3.341433 3.043905 3.891435 11 H 3.962919 3.359602 3.984513 3.844997 4.789419 12 C 3.760378 2.141007 2.359714 2.895071 3.638649 13 H 4.447483 2.534965 2.414203 3.636939 4.424025 14 C 2.934459 3.044240 3.892271 2.701461 3.341061 15 H 3.145335 3.845522 4.790355 3.360327 3.984181 16 C 2.798701 2.896149 3.639865 2.142818 2.360270 17 H 2.911459 3.637961 4.424973 2.536683 2.414738 18 C 4.304152 2.731137 2.702230 3.101602 3.415380 19 H 4.631789 2.759328 2.330795 3.294642 3.461256 20 H 5.326489 3.782611 3.683451 4.182464 4.471926 21 C 3.864802 3.101465 3.415497 2.731807 2.702203 22 H 4.007773 3.293936 3.460554 2.759288 2.330351 23 H 4.804677 4.182434 4.471997 3.783503 3.683439 6 7 8 9 10 6 O 0.000000 7 C 1.453010 0.000000 8 H 2.083338 1.097857 0.000000 9 H 2.074573 1.097151 1.865065 0.000000 10 C 2.934148 3.283785 2.923805 4.360784 0.000000 11 H 3.144767 3.434032 2.817288 4.427553 1.086003 12 C 2.797250 3.654844 3.676292 4.651188 1.388391 13 H 2.909612 4.051212 4.104008 4.929129 2.152194 14 C 3.448470 3.284576 2.924625 4.361522 1.407986 15 H 3.964171 3.435223 2.818627 4.428687 2.167397 16 C 3.761958 3.656453 3.677697 4.652781 2.397423 17 H 4.449099 4.053110 4.105748 4.931047 3.387370 18 C 3.864428 4.639329 4.816007 5.613035 2.510783 19 H 4.007939 4.965344 5.346999 5.815582 3.404114 20 H 4.803856 5.598462 5.642426 6.604677 2.979759 21 C 4.304460 4.639728 4.816422 5.613413 2.911432 22 H 4.631426 4.965135 5.346866 5.815323 3.852879 23 H 5.327088 5.599343 5.643483 6.605493 3.476346 11 12 13 14 15 11 H 0.000000 12 C 2.157602 0.000000 13 H 2.492599 1.089237 0.000000 14 C 2.167433 2.397444 3.387432 0.000000 15 H 2.498788 3.381558 4.284514 1.086026 0.000000 16 C 3.381546 2.713254 3.791187 1.388272 2.157509 17 H 4.284476 3.791028 4.859885 2.152145 2.492609 18 C 3.477343 1.510149 2.209958 2.911312 3.993303 19 H 4.311533 2.169196 2.499932 3.853178 4.936948 20 H 3.811170 2.128965 2.594732 3.475487 4.494987 21 C 3.993401 2.542802 3.518609 2.510843 3.477462 22 H 4.936610 3.314033 4.182702 3.403898 4.311396 23 H 4.495889 3.271550 4.217056 2.980434 3.811962 16 17 18 19 20 16 C 0.000000 17 H 1.089195 0.000000 18 C 2.542776 3.518557 0.000000 19 H 3.314573 4.183145 1.105667 0.000000 20 H 3.270879 4.216534 1.111304 1.762847 0.000000 21 C 1.510060 2.209885 1.542562 2.189192 2.177600 22 H 2.169095 2.499822 2.189179 2.314347 2.893232 23 H 2.128892 2.594697 2.177615 2.892699 2.273472 21 22 23 21 C 0.000000 22 H 1.105676 0.000000 23 H 1.111309 1.762855 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 8 0 1.748949 -1.164354 -0.244430 2 6 0 0.622579 0.700162 -0.955382 3 1 0 0.296319 1.415124 -1.686341 4 6 0 0.622586 -0.699178 -0.956423 5 1 0 0.295458 -1.413445 -1.687563 6 8 0 1.749502 1.164112 -0.243125 7 6 0 2.403939 -0.000547 0.328295 8 1 0 2.237470 -0.001186 1.413458 9 1 0 3.449539 -0.000609 -0.004059 10 6 0 -0.600006 0.702953 1.452861 11 1 0 -0.137896 1.247629 2.270899 12 6 0 -0.989449 1.356453 0.291438 13 1 0 -0.834359 2.429803 0.189924 14 6 0 -0.600934 -0.705032 1.452074 15 1 0 -0.139384 -1.251158 2.269490 16 6 0 -0.991466 -1.356800 0.290187 17 1 0 -0.837223 -2.430081 0.187122 18 6 0 -2.080780 0.772279 -0.573597 19 1 0 -2.019015 1.158930 -1.607611 20 1 0 -3.053876 1.137881 -0.180639 21 6 0 -2.081493 -0.770282 -0.574751 22 1 0 -2.019242 -1.155417 -1.609312 23 1 0 -3.055250 -1.135589 -0.183145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534332 1.0814153 0.9942789 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 382.1413851625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002313 0.000014 -0.000985 Ang= 0.29 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) = -0.615366705557E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 8 -0.000012999 0.000007298 0.000009781 2 6 0.000016734 -0.000081482 0.000024021 3 1 0.000028243 -0.000002362 0.000010477 4 6 0.000028751 0.000075595 0.000033195 5 1 0.000035485 0.000004012 0.000004047 6 8 0.000005525 -0.000003660 -0.000003239 7 6 0.000005259 0.000005127 0.000007746 8 1 -0.000001416 0.000000007 0.000001865 9 1 0.000000260 0.000000063 -0.000001792 10 6 -0.000036761 0.000095561 0.000033777 11 1 0.000006846 0.000000486 0.000003685 12 6 -0.000010777 -0.000019106 -0.000087243 13 1 0.000010807 -0.000003774 0.000006373 14 6 -0.000051857 -0.000105849 0.000058194 15 1 0.000008766 -0.000000459 0.000004318 16 6 -0.000036066 0.000024274 -0.000112671 17 1 0.000012183 0.000009948 0.000007273 18 6 0.000001027 -0.000007694 0.000013472 19 1 -0.000016243 0.000009872 -0.000000022 20 1 0.000000127 -0.000009275 -0.000007314 21 6 0.000016259 0.000003215 0.000004672 22 1 -0.000013408 -0.000007782 -0.000000405 23 1 0.000003255 0.000005986 -0.000010208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112671 RMS 0.000032186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080864 RMS 0.000012483 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 --- -0.07721 0.00093 0.00195 0.00246 0.00489 Eigenvalues --- 0.00667 0.00947 0.01050 0.01213 0.01541 Eigenvalues --- 0.01636 0.01720 0.02005 0.02111 0.02234 Eigenvalues --- 0.02502 0.02569 0.02869 0.03049 0.03105 Eigenvalues --- 0.03196 0.03468 0.04034 0.04342 0.05157 Eigenvalues --- 0.05277 0.05592 0.05658 0.05737 0.06084 Eigenvalues --- 0.07034 0.07632 0.08512 0.08889 0.09157 Eigenvalues --- 0.10246 0.10359 0.10477 0.12110 0.18636 Eigenvalues --- 0.22401 0.22597 0.22814 0.23488 0.23897 Eigenvalues --- 0.25118 0.25230 0.25561 0.26407 0.26593 Eigenvalues --- 0.26757 0.27590 0.28133 0.29868 0.30041 Eigenvalues --- 0.30543 0.32293 0.33237 0.35949 0.42044 Eigenvalues --- 0.52035 0.52807 0.59261 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D14 R16 1 -0.55884 -0.54916 -0.14436 0.14372 -0.13813 R4 D19 R15 D2 D53 1 0.12819 0.11817 0.11682 -0.11586 0.11366 RFO step: Lambda0=1.071535778D-07 Lambda=-2.80704875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037892 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66714 0.00001 0.00000 0.00011 0.00011 2.66725 R2 2.74594 0.00001 0.00000 -0.00004 -0.00004 2.74590 R3 2.02819 0.00000 0.00000 -0.00006 -0.00006 2.02814 R4 2.64437 0.00005 0.00000 0.00001 0.00001 2.64438 R5 2.66747 -0.00001 0.00000 -0.00017 -0.00017 2.66730 R6 4.04592 -0.00005 0.00000 0.00161 0.00161 4.04753 R7 4.40456 -0.00002 0.00000 -0.00254 -0.00254 4.40202 R8 2.02805 0.00001 0.00000 0.00006 0.00006 2.02811 R9 4.04934 -0.00006 0.00000 -0.00127 -0.00127 4.04807 R10 4.40372 -0.00001 0.00000 -0.00168 -0.00168 4.40204 R11 2.74579 0.00002 0.00000 0.00009 0.00009 2.74588 R12 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R13 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R14 2.05225 0.00000 0.00000 0.00002 0.00002 2.05227 R15 2.62368 0.00006 0.00000 -0.00008 -0.00008 2.62360 R16 2.66071 -0.00006 0.00000 -0.00006 -0.00006 2.66065 R17 2.05836 0.00000 0.00000 -0.00002 -0.00002 2.05834 R18 2.85377 0.00000 0.00000 -0.00007 -0.00007 2.85370 R19 2.05229 0.00000 0.00000 -0.00002 -0.00002 2.05227 R20 2.62345 0.00008 0.00000 0.00011 0.00011 2.62356 R21 2.05828 0.00001 0.00000 0.00005 0.00005 2.05833 R22 2.85360 0.00001 0.00000 0.00007 0.00007 2.85367 R23 2.08941 -0.00001 0.00000 0.00004 0.00004 2.08945 R24 2.10006 0.00000 0.00000 -0.00002 -0.00002 2.10004 R25 2.91502 0.00001 0.00000 0.00000 0.00000 2.91502 R26 2.08943 -0.00001 0.00000 0.00002 0.00002 2.08945 R27 2.10007 0.00000 0.00000 -0.00003 -0.00003 2.10004 A1 1.86982 -0.00001 0.00000 -0.00004 -0.00004 1.86978 A2 2.29915 0.00000 0.00000 0.00031 0.00031 2.29946 A3 1.94700 0.00001 0.00000 0.00027 0.00027 1.94727 A4 1.53433 0.00000 0.00000 -0.00097 -0.00097 1.53336 A5 1.90609 0.00000 0.00000 0.00009 0.00009 1.90619 A6 1.88280 0.00000 0.00000 -0.00022 -0.00022 1.88259 A7 1.77880 0.00000 0.00000 0.00004 0.00004 1.77884 A8 1.77802 0.00000 0.00000 0.00067 0.00067 1.77869 A9 1.90627 0.00000 0.00000 -0.00005 -0.00005 1.90621 A10 1.94720 0.00001 0.00000 0.00010 0.00010 1.94730 A11 1.77879 0.00000 0.00000 0.00000 0.00000 1.77879 A12 2.29970 0.00000 0.00000 -0.00015 -0.00015 2.29956 A13 1.88227 0.00000 0.00000 0.00024 0.00024 1.88251 A14 1.53327 0.00000 0.00000 -0.00005 -0.00005 1.53322 A15 1.77849 0.00000 0.00000 0.00032 0.00032 1.77880 A16 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86978 A17 1.85871 0.00001 0.00000 0.00003 0.00003 1.85874 A18 1.89734 0.00000 0.00000 0.00006 0.00006 1.89740 A19 1.88613 0.00000 0.00000 -0.00002 -0.00002 1.88612 A20 1.89747 0.00000 0.00000 -0.00005 -0.00005 1.89742 A21 1.88615 0.00000 0.00000 -0.00003 -0.00003 1.88612 A22 2.03077 0.00000 0.00000 0.00001 0.00001 2.03078 A23 2.10994 0.00000 0.00000 -0.00003 -0.00003 2.10992 A24 2.09699 0.00000 0.00000 -0.00003 -0.00003 2.09696 A25 2.06013 0.00001 0.00000 0.00010 0.00010 2.06023 A26 1.70285 -0.00001 0.00000 -0.00048 -0.00048 1.70237 A27 1.71185 0.00000 0.00000 0.00036 0.00036 1.71221 A28 1.66289 0.00001 0.00000 -0.00051 -0.00051 1.66238 A29 2.09653 0.00000 0.00000 0.00003 0.00003 2.09656 A30 2.09417 0.00000 0.00000 0.00028 0.00028 2.09445 A31 2.01606 0.00000 0.00000 -0.00004 -0.00004 2.01603 A32 2.09690 0.00000 0.00000 0.00004 0.00004 2.09694 A33 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A34 2.10994 0.00000 0.00000 -0.00002 -0.00002 2.10992 A35 1.70209 -0.00001 0.00000 0.00017 0.00017 1.70227 A36 1.71196 0.00000 0.00000 0.00025 0.00025 1.71221 A37 1.66222 0.00001 0.00000 0.00007 0.00007 1.66229 A38 2.09668 0.00000 0.00000 -0.00010 -0.00010 2.09658 A39 2.09450 0.00000 0.00000 -0.00002 -0.00002 2.09448 A40 2.01613 0.00000 0.00000 -0.00008 -0.00008 2.01604 A41 1.93912 0.00000 0.00000 -0.00015 -0.00015 1.93897 A42 1.87862 0.00000 0.00000 0.00010 0.00010 1.87872 A43 1.96882 0.00000 0.00000 0.00006 0.00006 1.96888 A44 1.83854 0.00000 0.00000 0.00002 0.00002 1.83855 A45 1.92733 0.00000 0.00000 -0.00016 -0.00016 1.92717 A46 1.90588 0.00000 0.00000 0.00014 0.00014 1.90601 A47 1.69665 0.00000 0.00000 0.00049 0.00049 1.69714 A48 1.96887 0.00000 0.00000 0.00001 0.00001 1.96889 A49 1.93908 0.00000 0.00000 -0.00009 -0.00009 1.93898 A50 1.87862 0.00001 0.00000 0.00008 0.00008 1.87870 A51 1.92730 0.00000 0.00000 -0.00013 -0.00013 1.92717 A52 1.90589 0.00000 0.00000 0.00012 0.00012 1.90601 A53 1.83853 0.00000 0.00000 0.00002 0.00002 1.83856 A54 1.69704 -0.00001 0.00000 0.00009 0.00009 1.69714 D1 0.09608 0.00000 0.00000 0.00031 0.00031 0.09639 D2 2.77819 0.00000 0.00000 0.00009 0.00009 2.77828 D3 -1.89200 0.00000 0.00000 0.00006 0.00006 -1.89194 D4 -0.15247 0.00000 0.00000 -0.00007 -0.00007 -0.15254 D5 1.88916 0.00000 0.00000 -0.00009 -0.00009 1.88908 D6 -2.17536 0.00000 0.00000 -0.00004 -0.00004 -2.17541 D7 1.22601 -0.00001 0.00000 -0.00167 -0.00167 1.22434 D8 -2.51366 0.00000 0.00000 -0.00023 -0.00023 -2.51389 D9 -0.73358 0.00000 0.00000 -0.00056 -0.00056 -0.73413 D10 2.55425 0.00001 0.00000 0.00104 0.00104 2.55529 D11 -0.00145 0.00000 0.00000 0.00121 0.00121 -0.00024 D12 -1.80910 0.00000 0.00000 0.00113 0.00113 -1.80797 D13 0.00050 0.00000 0.00000 -0.00042 -0.00042 0.00007 D14 -2.55520 -0.00001 0.00000 -0.00025 -0.00025 -2.55545 D15 1.92033 0.00000 0.00000 -0.00033 -0.00033 1.92000 D16 -1.91952 0.00000 0.00000 -0.00041 -0.00041 -1.91993 D17 1.80796 0.00000 0.00000 -0.00024 -0.00024 1.80773 D18 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D19 -2.77733 0.00000 0.00000 -0.00080 -0.00080 -2.77813 D20 -0.09688 0.00000 0.00000 0.00037 0.00037 -0.09651 D21 1.89175 0.00000 0.00000 0.00018 0.00018 1.89193 D22 -2.95445 0.00000 0.00000 0.00015 0.00015 -2.95430 D23 -0.82483 0.00000 0.00000 0.00015 0.00015 -0.82468 D24 1.21272 0.00000 0.00000 0.00006 0.00006 1.21278 D25 0.99906 0.00000 0.00000 0.00027 0.00027 0.99933 D26 3.12868 0.00000 0.00000 0.00026 0.00026 3.12895 D27 -1.11696 0.00000 0.00000 0.00018 0.00018 -1.11678 D28 -1.00676 0.00001 0.00000 0.00023 0.00023 -1.00653 D29 1.12286 0.00001 0.00000 0.00022 0.00022 1.12309 D30 -3.12278 0.00001 0.00000 0.00014 0.00014 -3.12264 D31 0.43922 0.00000 0.00000 0.00110 0.00110 0.44033 D32 2.51373 0.00000 0.00000 0.00006 0.00006 2.51379 D33 -1.22397 0.00001 0.00000 -0.00016 -0.00016 -1.22413 D34 0.73405 0.00001 0.00000 0.00007 0.00007 0.73413 D35 1.00625 0.00000 0.00000 0.00028 0.00028 1.00652 D36 -1.12338 0.00000 0.00000 0.00028 0.00028 -1.12310 D37 3.12232 -0.00001 0.00000 0.00030 0.00030 3.12262 D38 -0.99956 0.00000 0.00000 0.00024 0.00024 -0.99932 D39 -3.12919 0.00000 0.00000 0.00025 0.00025 -3.12894 D40 1.11651 0.00000 0.00000 0.00027 0.00027 1.11678 D41 2.95392 0.00000 0.00000 0.00036 0.00036 2.95428 D42 0.82429 0.00000 0.00000 0.00037 0.00037 0.82466 D43 -1.21319 0.00000 0.00000 0.00039 0.00039 -1.21280 D44 -0.44044 0.00000 0.00000 0.00008 0.00008 -0.44035 D45 0.15276 0.00000 0.00000 -0.00017 -0.00017 0.15259 D46 -1.88879 0.00000 0.00000 -0.00024 -0.00024 -1.88902 D47 2.17564 0.00000 0.00000 -0.00019 -0.00019 2.17545 D48 1.81347 0.00000 0.00000 0.00039 0.00039 1.81385 D49 -0.00075 0.00000 0.00000 0.00026 0.00026 -0.00050 D50 -2.71412 0.00000 0.00000 -0.00044 -0.00044 -2.71456 D51 -1.13638 0.00000 0.00000 0.00012 0.00012 -1.13626 D52 -2.95060 0.00000 0.00000 -0.00001 -0.00001 -2.95061 D53 0.61922 0.00000 0.00000 -0.00071 -0.00071 0.61851 D54 -0.00015 0.00000 0.00000 0.00011 0.00011 -0.00004 D55 -2.95157 -0.00001 0.00000 -0.00007 -0.00007 -2.95165 D56 2.95117 0.00001 0.00000 0.00038 0.00038 2.95155 D57 -0.00025 0.00000 0.00000 0.00019 0.00019 -0.00005 D58 -0.98630 0.00000 0.00000 0.00045 0.00045 -0.98586 D59 -2.99083 0.00000 0.00000 0.00045 0.00045 -2.99038 D60 1.18870 0.00000 0.00000 0.00017 0.00017 1.18887 D61 -2.76455 0.00001 0.00000 0.00127 0.00127 -2.76328 D62 1.51411 0.00001 0.00000 0.00127 0.00127 1.51538 D63 -0.58954 0.00000 0.00000 0.00099 0.00099 -0.58855 D64 0.78637 0.00001 0.00000 0.00059 0.00059 0.78696 D65 -1.21816 0.00001 0.00000 0.00059 0.00059 -1.21757 D66 2.96137 0.00000 0.00000 0.00031 0.00031 2.96169 D67 1.13594 0.00001 0.00000 0.00025 0.00025 1.13620 D68 2.94986 0.00001 0.00000 0.00063 0.00063 2.95049 D69 -0.61849 0.00000 0.00000 0.00007 0.00007 -0.61841 D70 -1.81399 0.00000 0.00000 0.00006 0.00006 -1.81393 D71 -0.00007 0.00000 0.00000 0.00044 0.00044 0.00037 D72 2.71477 0.00000 0.00000 -0.00012 -0.00012 2.71465 D73 -1.18879 0.00000 0.00000 0.00000 0.00000 -1.18879 D74 0.98619 0.00000 0.00000 -0.00023 -0.00023 0.98595 D75 2.99068 0.00000 0.00000 -0.00021 -0.00021 2.99047 D76 0.58822 -0.00001 0.00000 0.00024 0.00024 0.58847 D77 2.76320 0.00000 0.00000 0.00001 0.00001 2.76321 D78 -1.51549 -0.00001 0.00000 0.00003 0.00003 -1.51546 D79 -2.96126 -0.00001 0.00000 -0.00029 -0.00029 -2.96156 D80 -0.78629 -0.00001 0.00000 -0.00053 -0.00053 -0.78682 D81 1.21821 -0.00001 0.00000 -0.00051 -0.00051 1.21770 D82 0.55581 -0.00001 0.00000 -0.00017 -0.00017 0.55564 D83 2.58514 -0.00001 0.00000 -0.00011 -0.00011 2.58502 D84 -1.64243 -0.00001 0.00000 -0.00002 -0.00002 -1.64245 D85 0.00078 0.00000 0.00000 -0.00074 -0.00074 0.00004 D86 -2.18062 0.00000 0.00000 -0.00052 -0.00052 -2.18114 D87 2.08881 0.00000 0.00000 -0.00054 -0.00054 2.08827 D88 2.18221 0.00000 0.00000 -0.00101 -0.00101 2.18121 D89 0.00081 0.00000 0.00000 -0.00079 -0.00079 0.00003 D90 -2.01294 0.00000 0.00000 -0.00081 -0.00081 -2.01375 D91 -2.08721 -0.00001 0.00000 -0.00100 -0.00100 -2.08820 D92 2.01458 0.00000 0.00000 -0.00078 -0.00078 2.01380 D93 0.00083 0.00000 0.00000 -0.00080 -0.00080 0.00002 D94 -0.55604 0.00001 0.00000 0.00025 0.00025 -0.55578 D95 1.64223 0.00001 0.00000 0.00010 0.00010 1.64233 D96 -2.58534 0.00001 0.00000 0.00019 0.00019 -2.58515 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001897 0.001800 NO RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-8.677521D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.739568 1.175020 -0.272786 2 6 0 -0.625535 -0.710131 -0.947873 3 1 0 -0.301256 -1.439875 -1.664932 4 6 0 -0.613804 0.688960 -0.971771 5 1 0 -0.277401 1.388320 -1.713092 6 8 0 -1.759175 -1.153068 -0.233083 7 6 0 -2.406591 0.026206 0.316041 8 1 0 -2.244979 0.043372 1.401802 9 1 0 -3.450659 0.029251 -0.021093 10 6 0 0.586766 -0.683458 1.465617 11 1 0 0.116856 -1.210956 2.290454 12 6 0 0.976428 -1.359121 0.317071 13 1 0 0.813434 -2.432765 0.232588 14 6 0 0.598674 0.724243 1.441653 15 1 0 0.137948 1.287366 2.247914 16 6 0 0.999429 1.353746 0.270938 17 1 0 0.854499 2.426468 0.149851 18 6 0 2.075585 -0.797728 -0.553060 19 1 0 2.014341 -1.200522 -1.580946 20 1 0 3.044288 -1.164725 -0.150696 21 6 0 2.088632 0.744556 -0.579305 22 1 0 2.033885 1.113120 -1.620319 23 1 0 3.063530 1.108596 -0.189404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291419 0.000000 3 H 3.293096 1.073245 0.000000 4 C 1.411445 1.399344 2.260552 0.000000 5 H 2.063469 2.260587 2.828706 1.073232 0.000000 6 O 2.328509 1.411474 2.063486 2.291420 3.293134 7 C 1.453069 2.304742 3.241309 2.304732 3.241324 8 H 2.083342 2.951498 3.922108 2.951502 3.922092 9 H 2.074601 3.063810 3.844382 3.063781 3.844410 10 C 3.447871 2.700985 3.340821 3.043972 3.891432 11 H 3.963507 3.359871 3.984005 3.845212 4.789577 12 C 3.761174 2.141858 2.359520 2.895615 3.638967 13 H 4.448520 2.536058 2.414321 3.637672 4.424510 14 C 2.934259 3.044003 3.891549 2.701104 3.340796 15 H 3.145094 3.845251 4.789687 3.359999 3.984002 16 C 2.798157 2.895789 3.639188 2.142145 2.359632 17 H 2.911001 3.637822 4.424682 2.536313 2.414437 18 C 4.304147 2.731227 2.701479 3.101351 3.414825 19 H 4.631016 2.758660 2.329449 3.293688 3.460007 20 H 5.326780 3.782822 3.682565 4.182338 4.471324 21 C 3.864500 3.101396 3.414951 2.731351 2.701484 22 H 4.007321 3.293773 3.460153 2.758765 2.329461 23 H 4.804280 4.182372 4.471428 3.782985 3.682620 6 7 8 9 10 6 O 0.000000 7 C 1.453057 0.000000 8 H 2.083344 1.097857 0.000000 9 H 2.074593 1.097153 1.865072 0.000000 10 C 2.934205 3.284104 2.924232 4.361085 0.000000 11 H 3.145009 3.434627 2.818032 4.428152 1.086013 12 C 2.797973 3.655674 3.677103 4.651992 1.388350 13 H 2.910806 4.052415 4.105144 4.930351 2.152165 14 C 3.447969 3.284186 2.924301 4.361162 1.407956 15 H 3.963602 3.434725 2.818114 4.428244 2.167389 16 C 3.761390 3.655868 3.677243 4.652187 2.397447 17 H 4.448709 4.052603 4.105276 4.930543 3.387413 18 C 3.864459 4.639408 4.816244 5.613043 2.510915 19 H 4.007294 4.964681 5.346574 5.814783 3.403949 20 H 4.804183 5.598950 5.643234 6.605051 2.980519 21 C 4.304238 4.639472 4.816287 5.613109 2.911448 22 H 4.631127 4.964746 5.346611 5.814853 3.852901 23 H 5.326867 5.599041 5.643306 6.605147 3.476336 11 12 13 14 15 11 H 0.000000 12 C 2.157558 0.000000 13 H 2.492559 1.089227 0.000000 14 C 2.167396 2.397455 3.387427 0.000000 15 H 2.498773 3.381582 4.284530 1.086017 0.000000 16 C 3.381579 2.713357 3.791271 1.388327 2.157543 17 H 4.284525 3.791242 4.860111 2.152155 2.492563 18 C 3.477491 1.510111 2.209890 2.911450 3.993433 19 H 4.311414 2.169075 2.499901 3.852913 4.936659 20 H 3.811981 2.129000 2.594521 3.476320 4.495875 21 C 3.993424 2.542822 3.518618 2.510908 3.477495 22 H 4.936646 3.314162 4.182830 3.403929 4.311400 23 H 4.495876 3.271412 4.216900 2.980535 3.812021 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 2.542819 3.518604 0.000000 19 H 3.314183 4.182816 1.105687 0.000000 20 H 3.271379 4.216891 1.111291 1.762864 0.000000 21 C 1.510095 2.209882 1.542563 2.189094 2.177692 22 H 2.169067 2.499867 2.189092 2.314060 2.892972 23 H 2.128973 2.594551 2.177694 2.892959 2.273732 21 22 23 21 C 0.000000 22 H 1.105688 0.000000 23 H 1.111294 1.762868 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533613 1.0814483 0.9943023 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 382.1424725143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 -0.000013 -0.000120 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) = -0.615377122631E-02 A.U. after 13 cycles NFock= 12 Conv=0.62D-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 8 -0.000004427 -0.000000120 0.000000712 2 6 0.000001627 -0.000023290 0.000002835 3 1 0.000005126 -0.000000344 0.000003494 4 6 0.000004167 0.000022256 0.000006506 5 1 0.000007430 0.000000463 0.000002211 6 8 0.000000482 0.000000790 -0.000001888 7 6 0.000000782 0.000000875 0.000002225 8 1 0.000000082 0.000000050 0.000000031 9 1 -0.000000066 -0.000000050 -0.000000056 10 6 -0.000008970 0.000020138 0.000009616 11 1 0.000001538 -0.000000178 0.000001122 12 6 0.000002505 -0.000006083 -0.000021082 13 1 0.000001703 -0.000000008 0.000001413 14 6 -0.000013662 -0.000023640 0.000016502 15 1 0.000002174 0.000000296 0.000001320 16 6 -0.000001231 0.000008223 -0.000028546 17 1 0.000002182 0.000001656 0.000001340 18 6 -0.000000391 -0.000000656 0.000003932 19 1 -0.000002652 0.000002136 0.000000310 20 1 -0.000000026 -0.000002155 -0.000001662 21 6 0.000003735 -0.000000088 0.000001930 22 1 -0.000003043 -0.000001684 0.000000856 23 1 0.000000935 0.000001413 -0.000003122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028546 RMS 0.000007902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022279 RMS 0.000002951 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07707 0.00118 0.00195 0.00246 0.00480 Eigenvalues --- 0.00606 0.00940 0.01050 0.01210 0.01503 Eigenvalues --- 0.01635 0.01719 0.02005 0.02105 0.02233 Eigenvalues --- 0.02502 0.02572 0.02867 0.03049 0.03105 Eigenvalues --- 0.03188 0.03467 0.04034 0.04341 0.05158 Eigenvalues --- 0.05277 0.05573 0.05658 0.05729 0.06069 Eigenvalues --- 0.07033 0.07633 0.08512 0.08889 0.09157 Eigenvalues --- 0.10247 0.10359 0.10477 0.12110 0.18637 Eigenvalues --- 0.22402 0.22596 0.22814 0.23488 0.23897 Eigenvalues --- 0.25118 0.25230 0.25561 0.26407 0.26594 Eigenvalues --- 0.26757 0.27590 0.28133 0.29868 0.30040 Eigenvalues --- 0.30543 0.32292 0.33236 0.35962 0.42046 Eigenvalues --- 0.52034 0.52807 0.59265 Eigenvectors required to have negative eigenvalues: R9 R6 D14 D10 R16 1 -0.55997 -0.55373 0.14301 -0.13924 -0.13830 R4 D2 R15 D19 D69 1 0.12809 -0.11641 0.11626 0.11476 -0.11320 RFO step: Lambda0=3.950754460D-09 Lambda=-1.44390662D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007542 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 0.00002 0.00002 2.66727 R2 2.74590 0.00000 0.00000 -0.00001 -0.00001 2.74589 R3 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R4 2.64438 0.00002 0.00000 0.00002 0.00002 2.64440 R5 2.66730 0.00000 0.00000 -0.00004 -0.00004 2.66726 R6 4.04753 -0.00001 0.00000 0.00038 0.00038 4.04790 R7 4.40202 0.00000 0.00000 -0.00054 -0.00054 4.40149 R8 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R9 4.04807 -0.00001 0.00000 -0.00028 -0.00028 4.04778 R10 4.40204 0.00000 0.00000 -0.00043 -0.00043 4.40162 R11 2.74588 0.00000 0.00000 0.00002 0.00002 2.74590 R12 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R13 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62360 0.00002 0.00000 0.00000 0.00000 2.62360 R16 2.66065 -0.00001 0.00000 -0.00002 -0.00002 2.66063 R17 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R18 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R19 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R20 2.62356 0.00002 0.00000 0.00004 0.00004 2.62360 R21 2.05833 0.00000 0.00000 0.00001 0.00001 2.05834 R22 2.85367 0.00000 0.00000 0.00001 0.00001 2.85368 R23 2.08945 0.00000 0.00000 0.00001 0.00001 2.08946 R24 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R26 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 R27 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A1 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86978 A2 2.29946 0.00000 0.00000 0.00008 0.00008 2.29954 A3 1.94727 0.00000 0.00000 0.00006 0.00006 1.94733 A4 1.53336 0.00000 0.00000 -0.00024 -0.00024 1.53312 A5 1.90619 0.00000 0.00000 0.00002 0.00002 1.90620 A6 1.88259 0.00000 0.00000 -0.00005 -0.00005 1.88253 A7 1.77884 0.00000 0.00000 0.00004 0.00004 1.77888 A8 1.77869 0.00000 0.00000 0.00019 0.00019 1.77888 A9 1.90621 0.00000 0.00000 -0.00002 -0.00002 1.90619 A10 1.94730 0.00000 0.00000 0.00002 0.00002 1.94732 A11 1.77879 0.00000 0.00000 0.00007 0.00007 1.77887 A12 2.29956 0.00000 0.00000 -0.00003 -0.00003 2.29952 A13 1.88251 0.00000 0.00000 0.00005 0.00005 1.88256 A14 1.53322 0.00000 0.00000 -0.00004 -0.00004 1.53317 A15 1.77880 0.00000 0.00000 0.00007 0.00007 1.77887 A16 1.86978 0.00000 0.00000 0.00000 0.00000 1.86978 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.89740 0.00000 0.00000 0.00001 0.00001 1.89742 A19 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A21 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A22 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A23 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A24 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A25 2.06023 0.00000 0.00000 0.00002 0.00002 2.06025 A26 1.70237 0.00000 0.00000 -0.00011 -0.00011 1.70226 A27 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A28 1.66238 0.00000 0.00000 -0.00010 -0.00010 1.66228 A29 2.09656 0.00000 0.00000 0.00000 0.00000 2.09656 A30 2.09445 0.00000 0.00000 0.00006 0.00006 2.09450 A31 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A32 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A33 2.06024 0.00000 0.00000 0.00000 0.00000 2.06024 A34 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A35 1.70227 0.00000 0.00000 0.00002 0.00002 1.70229 A36 1.71221 0.00000 0.00000 0.00006 0.00006 1.71227 A37 1.66229 0.00000 0.00000 0.00003 0.00003 1.66231 A38 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A39 2.09448 0.00000 0.00000 0.00000 0.00000 2.09448 A40 2.01604 0.00000 0.00000 -0.00002 -0.00002 2.01603 A41 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A42 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A43 1.96888 0.00000 0.00000 0.00002 0.00002 1.96889 A44 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A45 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A46 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A47 1.69714 0.00000 0.00000 0.00009 0.00009 1.69723 A48 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A49 1.93898 0.00000 0.00000 -0.00003 -0.00003 1.93895 A50 1.87870 0.00000 0.00000 0.00003 0.00003 1.87873 A51 1.92717 0.00000 0.00000 -0.00003 -0.00003 1.92713 A52 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A53 1.83856 0.00000 0.00000 0.00000 0.00000 1.83855 A54 1.69714 0.00000 0.00000 0.00004 0.00004 1.69718 D1 0.09639 0.00000 0.00000 0.00014 0.00014 0.09653 D2 2.77828 0.00000 0.00000 0.00007 0.00007 2.77835 D3 -1.89194 0.00000 0.00000 0.00005 0.00005 -1.89189 D4 -0.15254 0.00000 0.00000 -0.00012 -0.00012 -0.15267 D5 1.88908 0.00000 0.00000 -0.00013 -0.00013 1.88895 D6 -2.17541 0.00000 0.00000 -0.00011 -0.00011 -2.17552 D7 1.22434 0.00000 0.00000 -0.00038 -0.00038 1.22396 D8 -2.51389 0.00000 0.00000 -0.00005 -0.00005 -2.51394 D9 -0.73413 0.00000 0.00000 -0.00010 -0.00010 -0.73423 D10 2.55529 0.00000 0.00000 0.00023 0.00023 2.55552 D11 -0.00024 0.00000 0.00000 0.00030 0.00030 0.00006 D12 -1.80797 0.00000 0.00000 0.00033 0.00033 -1.80764 D13 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D14 -2.55545 0.00000 0.00000 -0.00003 -0.00003 -2.55548 D15 1.92000 0.00000 0.00000 0.00000 0.00000 1.92000 D16 -1.91993 0.00000 0.00000 -0.00013 -0.00013 -1.92006 D17 1.80773 0.00000 0.00000 -0.00006 -0.00006 1.80767 D18 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D19 -2.77813 0.00000 0.00000 -0.00024 -0.00024 -2.77838 D20 -0.09651 0.00000 0.00000 0.00002 0.00002 -0.09648 D21 1.89193 0.00000 0.00000 -0.00001 -0.00001 1.89191 D22 -2.95430 0.00000 0.00000 0.00001 0.00001 -2.95429 D23 -0.82468 0.00000 0.00000 0.00000 0.00000 -0.82468 D24 1.21278 0.00000 0.00000 -0.00001 -0.00001 1.21278 D25 0.99933 0.00000 0.00000 0.00003 0.00003 0.99936 D26 3.12895 0.00000 0.00000 0.00002 0.00002 3.12897 D27 -1.11678 0.00000 0.00000 0.00001 0.00001 -1.11676 D28 -1.00653 0.00000 0.00000 0.00002 0.00002 -1.00652 D29 1.12309 0.00000 0.00000 0.00001 0.00001 1.12309 D30 -3.12264 0.00000 0.00000 0.00000 0.00000 -3.12264 D31 0.44033 0.00000 0.00000 0.00021 0.00021 0.44054 D32 2.51379 0.00000 0.00000 0.00011 0.00011 2.51390 D33 -1.22413 0.00000 0.00000 0.00003 0.00003 -1.22410 D34 0.73413 0.00000 0.00000 0.00005 0.00005 0.73418 D35 1.00652 0.00000 0.00000 0.00004 0.00004 1.00656 D36 -1.12310 0.00000 0.00000 0.00005 0.00005 -1.12305 D37 3.12262 0.00000 0.00000 0.00005 0.00005 3.12267 D38 -0.99932 0.00000 0.00000 0.00001 0.00001 -0.99931 D39 -3.12894 0.00000 0.00000 0.00002 0.00002 -3.12892 D40 1.11678 0.00000 0.00000 0.00002 0.00002 1.11680 D41 2.95428 0.00000 0.00000 0.00005 0.00005 2.95433 D42 0.82466 0.00000 0.00000 0.00006 0.00006 0.82472 D43 -1.21280 0.00000 0.00000 0.00006 0.00006 -1.21274 D44 -0.44035 0.00000 0.00000 -0.00006 -0.00006 -0.44041 D45 0.15259 0.00000 0.00000 0.00006 0.00006 0.15265 D46 -1.88902 0.00000 0.00000 0.00005 0.00005 -1.88897 D47 2.17545 0.00000 0.00000 0.00005 0.00005 2.17550 D48 1.81385 0.00000 0.00000 0.00009 0.00009 1.81395 D49 -0.00050 0.00000 0.00000 0.00008 0.00008 -0.00042 D50 -2.71456 0.00000 0.00000 -0.00007 -0.00007 -2.71463 D51 -1.13626 0.00000 0.00000 0.00001 0.00001 -1.13625 D52 -2.95061 0.00000 0.00000 0.00000 0.00000 -2.95061 D53 0.61851 0.00000 0.00000 -0.00015 -0.00015 0.61836 D54 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D55 -2.95165 0.00000 0.00000 -0.00002 -0.00002 -2.95167 D56 2.95155 0.00000 0.00000 0.00012 0.00012 2.95167 D57 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00000 D58 -0.98586 0.00000 0.00000 0.00007 0.00007 -0.98579 D59 -2.99038 0.00000 0.00000 0.00007 0.00007 -2.99031 D60 1.18887 0.00000 0.00000 0.00000 0.00000 1.18887 D61 -2.76328 0.00000 0.00000 0.00024 0.00024 -2.76304 D62 1.51538 0.00000 0.00000 0.00025 0.00025 1.51563 D63 -0.58855 0.00000 0.00000 0.00018 0.00018 -0.58837 D64 0.78696 0.00000 0.00000 0.00010 0.00010 0.78705 D65 -1.21757 0.00000 0.00000 0.00010 0.00010 -1.21746 D66 2.96169 0.00000 0.00000 0.00003 0.00003 2.96172 D67 1.13620 0.00000 0.00000 0.00007 0.00007 1.13626 D68 2.95049 0.00000 0.00000 0.00014 0.00014 2.95063 D69 -0.61841 0.00000 0.00000 0.00002 0.00002 -0.61839 D70 -1.81393 0.00000 0.00000 0.00000 0.00000 -1.81393 D71 0.00037 0.00000 0.00000 0.00008 0.00008 0.00044 D72 2.71465 0.00000 0.00000 -0.00005 -0.00005 2.71460 D73 -1.18879 0.00000 0.00000 -0.00003 -0.00003 -1.18882 D74 0.98595 0.00000 0.00000 -0.00010 -0.00010 0.98585 D75 2.99047 0.00000 0.00000 -0.00010 -0.00010 2.99037 D76 0.58847 0.00000 0.00000 0.00001 0.00001 0.58848 D77 2.76321 0.00000 0.00000 -0.00006 -0.00006 2.76315 D78 -1.51546 0.00000 0.00000 -0.00006 -0.00006 -1.51551 D79 -2.96156 0.00000 0.00000 -0.00011 -0.00011 -2.96167 D80 -0.78682 0.00000 0.00000 -0.00018 -0.00018 -0.78700 D81 1.21770 0.00000 0.00000 -0.00018 -0.00018 1.21752 D82 0.55564 0.00000 0.00000 -0.00001 -0.00001 0.55563 D83 2.58502 0.00000 0.00000 0.00000 0.00000 2.58502 D84 -1.64245 0.00000 0.00000 0.00002 0.00002 -1.64243 D85 0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00007 D86 -2.18114 0.00000 0.00000 -0.00004 -0.00004 -2.18118 D87 2.08827 0.00000 0.00000 -0.00004 -0.00004 2.08823 D88 2.18121 0.00000 0.00000 -0.00017 -0.00017 2.18104 D89 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00008 D90 -2.01375 0.00000 0.00000 -0.00010 -0.00010 -2.01385 D91 -2.08820 0.00000 0.00000 -0.00018 -0.00018 -2.08838 D92 2.01380 0.00000 0.00000 -0.00011 -0.00011 2.01369 D93 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D94 -0.55578 0.00000 0.00000 0.00011 0.00011 -0.55567 D95 1.64233 0.00000 0.00000 0.00006 0.00006 1.64239 D96 -2.58515 0.00000 0.00000 0.00009 0.00009 -2.58507 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000337 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.244152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4531 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3993 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4115 -DE/DX = 0.0 ! ! R6 R(2,12) 2.1419 -DE/DX = 0.0 ! ! R7 R(3,19) 2.3294 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0732 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1421 -DE/DX = 0.0 ! ! R10 R(5,22) 2.3295 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4531 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R14 R(10,11) 1.086 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(10,14) 1.408 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5101 -DE/DX = 0.0 ! ! R19 R(14,15) 1.086 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3883 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0892 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5101 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.1306 -DE/DX = 0.0 ! ! A2 A(3,2,4) 131.7495 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.5704 -DE/DX = 0.0 ! ! A4 A(3,2,12) 87.855 -DE/DX = 0.0 ! ! A5 A(4,2,6) 109.2164 -DE/DX = 0.0 ! ! A6 A(4,2,12) 107.8644 -DE/DX = 0.0 ! ! A7 A(6,2,12) 101.9199 -DE/DX = 0.0 ! ! A8 A(2,3,19) 101.9113 -DE/DX = 0.0 ! ! A9 A(1,4,2) 109.218 -DE/DX = 0.0 ! ! A10 A(1,4,5) 111.572 -DE/DX = 0.0 ! ! A11 A(1,4,16) 101.9173 -DE/DX = 0.0 ! ! A12 A(2,4,5) 131.7549 -DE/DX = 0.0 ! ! A13 A(2,4,16) 107.8597 -DE/DX = 0.0 ! ! A14 A(5,4,16) 87.8469 -DE/DX = 0.0 ! ! A15 A(4,5,22) 101.9179 -DE/DX = 0.0 ! ! A16 A(2,6,7) 107.1303 -DE/DX = 0.0 ! ! A17 A(1,7,6) 106.4977 -DE/DX = 0.0 ! ! A18 A(1,7,8) 108.7131 -DE/DX = 0.0 ! ! A19 A(1,7,9) 108.0665 -DE/DX = 0.0 ! ! A20 A(6,7,8) 108.7141 -DE/DX = 0.0 ! ! A21 A(6,7,9) 108.0667 -DE/DX = 0.0 ! ! A22 A(8,7,9) 116.3553 -DE/DX = 0.0 ! ! A23 A(11,10,12) 120.8893 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.1469 -DE/DX = 0.0 ! ! A25 A(12,10,14) 118.0423 -DE/DX = 0.0 ! ! A26 A(2,12,10) 97.5386 -DE/DX = 0.0 ! ! A27 A(2,12,13) 98.1022 -DE/DX = 0.0 ! ! A28 A(2,12,18) 95.2473 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.1238 -DE/DX = 0.0 ! ! A30 A(10,12,18) 120.0029 -DE/DX = 0.0 ! ! A31 A(13,12,18) 115.5097 -DE/DX = 0.0 ! ! A32 A(10,14,15) 120.1459 -DE/DX = 0.0 ! ! A33 A(10,14,16) 118.0432 -DE/DX = 0.0 ! ! A34 A(15,14,16) 120.8895 -DE/DX = 0.0 ! ! A35 A(4,16,14) 97.5326 -DE/DX = 0.0 ! ! A36 A(4,16,17) 98.1022 -DE/DX = 0.0 ! ! A37 A(4,16,21) 95.2421 -DE/DX = 0.0 ! ! A38 A(14,16,17) 120.1253 -DE/DX = 0.0 ! ! A39 A(14,16,21) 120.0049 -DE/DX = 0.0 ! ! A40 A(17,16,21) 115.5108 -DE/DX = 0.0 ! ! A41 A(12,18,19) 111.0949 -DE/DX = 0.0 ! ! A42 A(12,18,20) 107.6426 -DE/DX = 0.0 ! ! A43 A(12,18,21) 112.8082 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3414 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.4187 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.2064 -DE/DX = 0.0 ! ! A47 A(3,19,18) 97.2391 -DE/DX = 0.0 ! ! A48 A(16,21,18) 112.8089 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.0954 -DE/DX = 0.0 ! ! A50 A(16,21,23) 107.6415 -DE/DX = 0.0 ! ! A51 A(18,21,22) 110.4185 -DE/DX = 0.0 ! ! A52 A(18,21,23) 109.2064 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3416 -DE/DX = 0.0 ! ! A54 A(5,22,21) 97.2387 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 5.5227 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 159.1838 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -108.4004 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -8.7402 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 108.2361 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -124.6416 -DE/DX = 0.0 ! ! D7 D(4,2,3,19) 70.1494 -DE/DX = 0.0 ! ! D8 D(6,2,3,19) -144.0355 -DE/DX = 0.0 ! ! D9 D(12,2,3,19) -42.0627 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 146.4074 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) -0.0136 -DE/DX = 0.0 ! ! D12 D(3,2,4,16) -103.589 -DE/DX = 0.0 ! ! D13 D(6,2,4,1) 0.0043 -DE/DX = 0.0 ! ! D14 D(6,2,4,5) -146.4167 -DE/DX = 0.0 ! ! D15 D(6,2,4,16) 110.0079 -DE/DX = 0.0 ! ! D16 D(12,2,4,1) -110.0038 -DE/DX = 0.0 ! ! D17 D(12,2,4,5) 103.5752 -DE/DX = 0.0 ! ! D18 D(12,2,4,16) -0.0002 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -159.1752 -DE/DX = 0.0 ! ! D20 D(4,2,6,7) -5.5295 -DE/DX = 0.0 ! ! D21 D(12,2,6,7) 108.3994 -DE/DX = 0.0 ! ! D22 D(3,2,12,10) -169.2689 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -47.2506 -DE/DX = 0.0 ! ! D24 D(3,2,12,18) 69.4874 -DE/DX = 0.0 ! ! D25 D(4,2,12,10) 57.2571 -DE/DX = 0.0 ! ! D26 D(4,2,12,13) 179.2754 -DE/DX = 0.0 ! ! D27 D(4,2,12,18) -63.9866 -DE/DX = 0.0 ! ! D28 D(6,2,12,10) -57.6702 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 64.3481 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -178.9139 -DE/DX = 0.0 ! ! D31 D(2,3,19,18) 25.2288 -DE/DX = 0.0 ! ! D32 D(1,4,5,22) 144.0294 -DE/DX = 0.0 ! ! D33 D(2,4,5,22) -70.1372 -DE/DX = 0.0 ! ! D34 D(16,4,5,22) 42.0625 -DE/DX = 0.0 ! ! D35 D(1,4,16,14) 57.6694 -DE/DX = 0.0 ! ! D36 D(1,4,16,17) -64.3489 -DE/DX = 0.0 ! ! D37 D(1,4,16,21) 178.913 -DE/DX = 0.0 ! ! D38 D(2,4,16,14) -57.2568 -DE/DX = 0.0 ! ! D39 D(2,4,16,17) -179.2751 -DE/DX = 0.0 ! ! D40 D(2,4,16,21) 63.9868 -DE/DX = 0.0 ! ! D41 D(5,4,16,14) 169.2679 -DE/DX = 0.0 ! ! D42 D(5,4,16,17) 47.2496 -DE/DX = 0.0 ! ! D43 D(5,4,16,21) -69.4885 -DE/DX = 0.0 ! ! D44 D(4,5,22,21) -25.2303 -DE/DX = 0.0 ! ! D45 D(2,6,7,1) 8.7427 -DE/DX = 0.0 ! ! D46 D(2,6,7,8) -108.2329 -DE/DX = 0.0 ! ! D47 D(2,6,7,9) 124.644 -DE/DX = 0.0 ! ! D48 D(11,10,12,2) 103.9262 -DE/DX = 0.0 ! ! D49 D(11,10,12,13) -0.0285 -DE/DX = 0.0 ! ! D50 D(11,10,12,18) -155.5327 -DE/DX = 0.0 ! ! D51 D(14,10,12,2) -65.103 -DE/DX = 0.0 ! ! D52 D(14,10,12,13) -169.0577 -DE/DX = 0.0 ! ! D53 D(14,10,12,18) 35.4381 -DE/DX = 0.0 ! ! D54 D(11,10,14,15) -0.0025 -DE/DX = 0.0 ! ! D55 D(11,10,14,16) -169.1168 -DE/DX = 0.0 ! ! D56 D(12,10,14,15) 169.1112 -DE/DX = 0.0 ! ! D57 D(12,10,14,16) -0.0031 -DE/DX = 0.0 ! ! D58 D(2,12,18,19) -56.4854 -DE/DX = 0.0 ! ! D59 D(2,12,18,20) -171.3362 -DE/DX = 0.0 ! ! D60 D(2,12,18,21) 68.1174 -DE/DX = 0.0 ! ! D61 D(10,12,18,19) -158.3243 -DE/DX = 0.0 ! ! D62 D(10,12,18,20) 86.8248 -DE/DX = 0.0 ! ! D63 D(10,12,18,21) -33.7216 -DE/DX = 0.0 ! ! D64 D(13,12,18,19) 45.0893 -DE/DX = 0.0 ! ! D65 D(13,12,18,20) -69.7615 -DE/DX = 0.0 ! ! D66 D(13,12,18,21) 169.6921 -DE/DX = 0.0 ! ! D67 D(10,14,16,4) 65.0993 -DE/DX = 0.0 ! ! D68 D(10,14,16,17) 169.0506 -DE/DX = 0.0 ! ! D69 D(10,14,16,21) -35.4326 -DE/DX = 0.0 ! ! D70 D(15,14,16,4) -103.9304 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) 0.0209 -DE/DX = 0.0 ! ! D72 D(15,14,16,21) 155.5377 -DE/DX = 0.0 ! ! D73 D(4,16,21,18) -68.1124 -DE/DX = 0.0 ! ! D74 D(4,16,21,22) 56.4909 -DE/DX = 0.0 ! ! D75 D(4,16,21,23) 171.3415 -DE/DX = 0.0 ! ! D76 D(14,16,21,18) 33.7168 -DE/DX = 0.0 ! ! D77 D(14,16,21,22) 158.3201 -DE/DX = 0.0 ! ! D78 D(14,16,21,23) -86.8293 -DE/DX = 0.0 ! ! D79 D(17,16,21,18) -169.6847 -DE/DX = 0.0 ! ! D80 D(17,16,21,22) -45.0815 -DE/DX = 0.0 ! ! D81 D(17,16,21,23) 69.7692 -DE/DX = 0.0 ! ! D82 D(12,18,19,3) 31.8357 -DE/DX = 0.0 ! ! D83 D(20,18,19,3) 148.1109 -DE/DX = 0.0 ! ! D84 D(21,18,19,3) -94.1057 -DE/DX = 0.0 ! ! D85 D(12,18,21,16) 0.0024 -DE/DX = 0.0 ! ! D86 D(12,18,21,22) -124.9702 -DE/DX = 0.0 ! ! D87 D(12,18,21,23) 119.6489 -DE/DX = 0.0 ! ! D88 D(19,18,21,16) 124.9741 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) 0.0014 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) -115.3794 -DE/DX = 0.0 ! ! D91 D(20,18,21,16) -119.6452 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 115.3822 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) 0.0014 -DE/DX = 0.0 ! ! D94 D(16,21,22,5) -31.8441 -DE/DX = 0.0 ! ! D95 D(18,21,22,5) 94.0984 -DE/DX = 0.0 ! ! D96 D(23,21,22,5) -148.1183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.739568 1.175020 -0.272786 2 6 0 -0.625535 -0.710131 -0.947873 3 1 0 -0.301256 -1.439875 -1.664932 4 6 0 -0.613804 0.688960 -0.971771 5 1 0 -0.277401 1.388320 -1.713092 6 8 0 -1.759175 -1.153068 -0.233083 7 6 0 -2.406591 0.026206 0.316041 8 1 0 -2.244979 0.043372 1.401802 9 1 0 -3.450659 0.029251 -0.021093 10 6 0 0.586766 -0.683458 1.465617 11 1 0 0.116856 -1.210956 2.290454 12 6 0 0.976428 -1.359121 0.317071 13 1 0 0.813434 -2.432765 0.232588 14 6 0 0.598674 0.724243 1.441653 15 1 0 0.137948 1.287366 2.247914 16 6 0 0.999429 1.353746 0.270938 17 1 0 0.854499 2.426468 0.149851 18 6 0 2.075585 -0.797728 -0.553060 19 1 0 2.014341 -1.200522 -1.580946 20 1 0 3.044288 -1.164725 -0.150696 21 6 0 2.088632 0.744556 -0.579305 22 1 0 2.033885 1.113120 -1.620319 23 1 0 3.063530 1.108596 -0.189404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291419 0.000000 3 H 3.293096 1.073245 0.000000 4 C 1.411445 1.399344 2.260552 0.000000 5 H 2.063469 2.260587 2.828706 1.073232 0.000000 6 O 2.328509 1.411474 2.063486 2.291420 3.293134 7 C 1.453069 2.304742 3.241309 2.304732 3.241324 8 H 2.083342 2.951498 3.922108 2.951502 3.922092 9 H 2.074601 3.063810 3.844382 3.063781 3.844410 10 C 3.447871 2.700985 3.340821 3.043972 3.891432 11 H 3.963507 3.359871 3.984005 3.845212 4.789577 12 C 3.761174 2.141858 2.359520 2.895615 3.638967 13 H 4.448520 2.536058 2.414321 3.637672 4.424510 14 C 2.934259 3.044003 3.891549 2.701104 3.340796 15 H 3.145094 3.845251 4.789687 3.359999 3.984002 16 C 2.798157 2.895789 3.639188 2.142145 2.359632 17 H 2.911001 3.637822 4.424682 2.536313 2.414437 18 C 4.304147 2.731227 2.701479 3.101351 3.414825 19 H 4.631016 2.758660 2.329449 3.293688 3.460007 20 H 5.326780 3.782822 3.682565 4.182338 4.471324 21 C 3.864500 3.101396 3.414951 2.731351 2.701484 22 H 4.007321 3.293773 3.460153 2.758765 2.329461 23 H 4.804280 4.182372 4.471428 3.782985 3.682620 6 7 8 9 10 6 O 0.000000 7 C 1.453057 0.000000 8 H 2.083344 1.097857 0.000000 9 H 2.074593 1.097153 1.865072 0.000000 10 C 2.934205 3.284104 2.924232 4.361085 0.000000 11 H 3.145009 3.434627 2.818032 4.428152 1.086013 12 C 2.797973 3.655674 3.677103 4.651992 1.388350 13 H 2.910806 4.052415 4.105144 4.930351 2.152165 14 C 3.447969 3.284186 2.924301 4.361162 1.407956 15 H 3.963602 3.434725 2.818114 4.428244 2.167389 16 C 3.761390 3.655868 3.677243 4.652187 2.397447 17 H 4.448709 4.052603 4.105276 4.930543 3.387413 18 C 3.864459 4.639408 4.816244 5.613043 2.510915 19 H 4.007294 4.964681 5.346574 5.814783 3.403949 20 H 4.804183 5.598950 5.643234 6.605051 2.980519 21 C 4.304238 4.639472 4.816287 5.613109 2.911448 22 H 4.631127 4.964746 5.346611 5.814853 3.852901 23 H 5.326867 5.599041 5.643306 6.605147 3.476336 11 12 13 14 15 11 H 0.000000 12 C 2.157558 0.000000 13 H 2.492559 1.089227 0.000000 14 C 2.167396 2.397455 3.387427 0.000000 15 H 2.498773 3.381582 4.284530 1.086017 0.000000 16 C 3.381579 2.713357 3.791271 1.388327 2.157543 17 H 4.284525 3.791242 4.860111 2.152155 2.492563 18 C 3.477491 1.510111 2.209890 2.911450 3.993433 19 H 4.311414 2.169075 2.499901 3.852913 4.936659 20 H 3.811981 2.129000 2.594521 3.476320 4.495875 21 C 3.993424 2.542822 3.518618 2.510908 3.477495 22 H 4.936646 3.314162 4.182830 3.403929 4.311400 23 H 4.495876 3.271412 4.216900 2.980535 3.812021 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 2.542819 3.518604 0.000000 19 H 3.314183 4.182816 1.105687 0.000000 20 H 3.271379 4.216891 1.111291 1.762864 0.000000 21 C 1.510095 2.209882 1.542563 2.189094 2.177692 22 H 2.169067 2.499867 2.189092 2.314060 2.892972 23 H 2.128973 2.594551 2.177694 2.892959 2.273732 21 22 23 21 C 0.000000 22 H 1.105688 0.000000 23 H 1.111294 1.762868 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533613 1.0814483 0.9943023 ********************************************************************** 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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 O 1S 0.46982 -0.14659 -0.62341 0.04736 0.07249 2 1PX -0.06623 -0.03277 0.06256 0.16029 0.15757 3 1PY 0.21023 -0.05236 -0.08799 0.04660 0.05138 4 1PZ -0.02414 -0.00930 0.02666 0.13814 0.10536 5 2 C 1S 0.29772 0.08228 0.15946 -0.34020 -0.26033 6 1PX 0.13707 -0.09794 0.12179 0.00285 -0.00098 7 1PY -0.07177 -0.01740 0.11265 0.07173 0.05839 8 1PZ 0.09573 -0.00356 0.07639 0.05883 0.00780 9 3 H 1S 0.07466 0.05561 0.06660 -0.15767 -0.09790 10 4 C 1S 0.29774 0.08224 -0.15946 -0.34016 -0.26028 11 1PX 0.13708 -0.09795 -0.12177 0.00283 -0.00101 12 1PY 0.07173 0.01743 0.11269 -0.07178 -0.05843 13 1PZ 0.09576 -0.00357 -0.07637 0.05881 0.00778 14 5 H 1S 0.07466 0.05560 -0.06661 -0.15763 -0.09786 15 6 O 1S 0.46977 -0.14652 0.62345 0.04738 0.07254 16 1PX -0.06624 -0.03278 -0.06256 0.16031 0.15760 17 1PY -0.21021 0.05235 -0.08801 -0.04665 -0.05143 18 1PZ -0.02417 -0.00929 -0.02666 0.13813 0.10536 19 7 C 1S 0.32743 -0.12255 0.00004 0.32589 0.30489 20 1PX -0.15187 0.02442 0.00000 0.02602 0.03260 21 1PY 0.00001 0.00001 0.24858 0.00001 0.00002 22 1PZ -0.11809 0.03799 0.00002 0.03216 0.00049 23 8 H 1S 0.10655 -0.03309 0.00001 0.16315 0.12533 24 9 H 1S 0.09841 -0.04773 0.00001 0.15055 0.14906 25 10 C 1S 0.07834 0.31891 0.02254 0.34717 -0.26113 26 1PX 0.00693 -0.04182 0.00277 0.00624 -0.03271 27 1PY -0.01518 -0.05626 0.01637 -0.08248 0.06030 28 1PZ -0.03270 -0.10651 -0.01276 0.00628 -0.00108 29 11 H 1S 0.02534 0.09111 0.01099 0.14473 -0.11120 30 12 C 1S 0.07848 0.34277 0.04738 0.07181 -0.02320 31 1PX 0.01942 -0.03425 0.01569 0.03916 -0.12764 32 1PY -0.02806 -0.10654 0.00220 -0.03782 0.01320 33 1PZ -0.00058 0.01494 -0.00397 0.14886 -0.11342 34 13 H 1S 0.02764 0.10993 0.02649 0.00894 -0.00938 35 14 C 1S 0.07833 0.31891 -0.02257 0.34730 -0.26101 36 1PX 0.00693 -0.04181 -0.00276 0.00624 -0.03273 37 1PY 0.01519 0.05628 0.01636 0.08239 -0.06038 38 1PZ -0.03269 -0.10650 0.01278 0.00624 -0.00115 39 15 H 1S 0.02534 0.09112 -0.01100 0.14478 -0.11115 40 16 C 1S 0.07847 0.34276 -0.04741 0.07206 -0.02292 41 1PX 0.01942 -0.03423 -0.01568 0.03917 -0.12765 42 1PY 0.02806 0.10655 0.00219 0.03779 -0.01317 43 1PZ -0.00057 0.01496 0.00397 0.14887 -0.11343 44 17 H 1S 0.02763 0.10992 -0.02649 0.00906 -0.00924 45 18 C 1S 0.05197 0.35853 0.01634 -0.16225 0.36132 46 1PX 0.01963 0.06176 0.00806 0.01086 -0.05269 47 1PY -0.00819 -0.05602 0.01026 0.02739 -0.06891 48 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03082 49 19 H 1S 0.02106 0.13600 0.00916 -0.09982 0.16257 50 20 H 1S 0.01688 0.13861 0.00627 -0.06362 0.16932 51 21 C 1S 0.05196 0.35853 -0.01639 -0.16213 0.36148 52 1PX 0.01963 0.06177 -0.00807 0.01089 -0.05263 53 1PY 0.00818 0.05601 0.01025 -0.02748 0.06883 54 1PZ 0.00953 0.05336 -0.00312 0.05527 -0.03078 55 22 H 1S 0.02106 0.13600 -0.00917 -0.09976 0.16264 56 23 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 O 1S 0.09230 -0.37003 -0.11797 -0.03475 0.03686 2 1PX 0.05380 0.09857 -0.30257 -0.08119 0.01430 3 1PY 0.02200 0.16917 -0.06439 -0.01489 -0.03690 4 1PZ 0.02399 0.08000 -0.23240 -0.04217 0.03669 5 2 C 1S 0.08307 0.24792 -0.34474 -0.06162 -0.04218 6 1PX -0.05076 -0.12911 -0.02470 -0.01350 -0.06123 7 1PY 0.05957 -0.21362 -0.23463 -0.04145 0.08074 8 1PZ 0.00335 -0.09963 0.04237 -0.01750 0.03664 9 3 H 1S 0.07477 0.10068 -0.25990 -0.02601 0.01398 10 4 C 1S -0.08339 0.24791 0.34477 0.06163 -0.04207 11 1PX 0.05073 -0.12911 0.02467 0.01350 -0.06120 12 1PY 0.05950 0.21366 -0.23461 -0.04145 -0.08082 13 1PZ -0.00329 -0.09958 -0.04243 0.01747 0.03660 14 5 H 1S -0.07491 0.10067 0.25992 0.02602 0.01407 15 6 O 1S -0.09227 -0.37006 0.11792 0.03476 0.03689 16 1PX -0.05361 0.09855 0.30256 0.08121 0.01442 17 1PY 0.02195 -0.16919 -0.06447 -0.01490 0.03686 18 1PZ -0.02383 0.07995 0.23237 0.04215 0.03679 19 7 C 1S 0.00020 0.44578 0.00002 0.00000 0.03931 20 1PX 0.00002 0.09704 0.00002 0.00001 0.02293 21 1PY -0.06681 -0.00003 0.28200 0.06818 0.00005 22 1PZ 0.00001 0.08245 0.00003 0.00000 0.01776 23 8 H 1S 0.00009 0.23521 0.00001 -0.00001 0.01924 24 9 H 1S 0.00009 0.23734 0.00001 0.00000 0.02863 25 10 C 1S 0.22648 -0.04022 0.13053 -0.27366 -0.19910 26 1PX -0.03160 0.01985 -0.01663 -0.02374 -0.07298 27 1PY 0.16126 0.00338 0.08814 -0.18282 0.22227 28 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21602 29 11 H 1S 0.10204 -0.01396 0.07697 -0.17634 -0.13886 30 12 C 1S 0.45040 -0.01735 0.08671 -0.05586 0.36695 31 1PX -0.02347 0.03109 -0.02988 -0.18350 0.01679 32 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 33 1PZ 0.01945 -0.02972 0.10395 -0.23223 -0.02722 34 13 H 1S 0.21565 -0.00748 0.02303 -0.02654 0.25166 35 14 C 1S -0.22647 -0.04019 -0.13045 0.27368 -0.19910 36 1PX 0.03162 0.01984 0.01666 0.02371 -0.07302 37 1PY 0.16125 -0.00341 0.08821 -0.18280 -0.22222 38 1PZ 0.09487 -0.00558 0.01033 -0.01482 -0.21606 39 15 H 1S -0.10203 -0.01394 -0.07693 0.17635 -0.13886 40 16 C 1S -0.45038 -0.01730 -0.08682 0.05581 0.36694 41 1PX 0.02342 0.03108 0.02985 0.18350 0.01680 42 1PY 0.01794 0.00424 -0.00678 0.00334 -0.13521 43 1PZ -0.01944 -0.02970 -0.10392 0.23224 -0.02725 44 17 H 1S -0.21565 -0.00745 -0.02311 0.02651 0.25166 45 18 C 1S 0.24945 -0.05802 0.01001 0.35335 -0.14469 46 1PX 0.06397 0.03202 -0.00621 -0.02915 0.16664 47 1PY 0.14713 0.00950 0.00650 0.19064 0.15113 48 1PZ 0.05248 -0.01772 0.03330 -0.03596 0.11407 49 19 H 1S 0.11796 -0.01046 -0.01810 0.21520 -0.09225 50 20 H 1S 0.11728 -0.04287 0.01541 0.19981 -0.09836 51 21 C 1S -0.24933 -0.05799 -0.00996 -0.35332 -0.14473 52 1PX -0.06396 0.03202 0.00617 0.02915 0.16662 53 1PY 0.14717 -0.00952 0.00655 0.19065 -0.15116 54 1PZ -0.05246 -0.01771 -0.03333 0.03597 0.11404 55 22 H 1S -0.11792 -0.01046 0.01813 -0.21519 -0.09227 56 23 H 1S -0.11722 -0.04285 -0.01538 -0.19980 -0.09839 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 O 1S 0.14880 -0.06996 0.10822 0.02486 -0.07303 2 1PX 0.08782 -0.24893 -0.10150 -0.14144 -0.24225 3 1PY -0.26457 0.04488 -0.20140 -0.04041 -0.08577 4 1PZ -0.05537 0.19883 0.18917 -0.12621 -0.14514 5 2 C 1S 0.06104 -0.01201 0.03059 0.04214 0.04327 6 1PX -0.09786 -0.01030 -0.16212 -0.12392 0.17885 7 1PY 0.25565 0.00595 0.10667 0.03080 0.14733 8 1PZ -0.21780 0.18947 0.04906 -0.05837 0.02766 9 3 H 1S 0.25943 -0.07174 0.07373 0.09671 0.02683 10 4 C 1S 0.06103 -0.01201 0.03057 -0.04216 0.04330 11 1PX -0.09787 -0.01030 -0.16213 0.12395 0.17881 12 1PY -0.25560 -0.00599 -0.10668 0.03080 -0.14735 13 1PZ -0.21785 0.18947 0.04903 0.05841 0.02761 14 5 H 1S 0.25943 -0.07172 0.07375 -0.09676 0.02686 15 6 O 1S 0.14879 -0.06997 0.10821 -0.02491 -0.07301 16 1PX 0.08783 -0.24892 -0.10147 0.14147 -0.24230 17 1PY 0.26456 -0.04491 0.20135 -0.04052 0.08584 18 1PZ -0.05531 0.19884 0.18921 0.12615 -0.14513 19 7 C 1S 0.09629 0.00948 0.03684 0.00000 0.12410 20 1PX 0.26679 -0.28868 -0.05810 0.00002 0.19089 21 1PY -0.00002 -0.00001 -0.00003 0.16700 -0.00007 22 1PZ 0.09166 0.34009 0.35273 -0.00005 0.27749 23 8 H 1S 0.09469 0.25503 0.25133 -0.00005 0.23570 24 9 H 1S 0.19930 -0.24038 -0.08240 0.00002 0.13922 25 10 C 1S 0.05638 -0.00351 -0.03821 -0.21858 -0.01552 26 1PX 0.08937 0.15547 -0.01925 -0.04435 -0.08016 27 1PY 0.03111 0.11678 -0.17270 -0.12278 0.05494 28 1PZ 0.16900 0.13712 -0.17108 -0.14088 -0.04034 29 11 H 1S 0.14207 0.14868 -0.16093 -0.23331 -0.03042 30 12 C 1S -0.01959 0.00391 -0.05528 0.21928 -0.01727 31 1PX 0.04721 0.08965 0.03972 0.04695 -0.05515 32 1PY 0.14473 0.18802 -0.24654 0.16948 -0.00419 33 1PZ -0.05185 -0.04194 -0.07116 -0.13968 0.12709 34 13 H 1S 0.09550 0.13325 -0.17539 0.23894 -0.02347 35 14 C 1S 0.05639 -0.00350 -0.03814 0.21859 -0.01549 36 1PX 0.08937 0.15546 -0.01922 0.04434 -0.08018 37 1PY -0.03115 -0.11684 0.17269 -0.12283 -0.05493 38 1PZ 0.16900 0.13711 -0.17102 0.14090 -0.04034 39 15 H 1S 0.14208 0.14870 -0.16085 0.23334 -0.03041 40 16 C 1S -0.01960 0.00391 -0.05534 -0.21927 -0.01727 41 1PX 0.04718 0.08962 0.03972 -0.04693 -0.05517 42 1PY -0.14471 -0.18804 0.24659 0.16942 0.00424 43 1PZ -0.05186 -0.04196 -0.07107 0.13972 0.12709 44 17 H 1S 0.09548 0.13326 -0.17545 -0.23892 -0.02352 45 18 C 1S -0.00591 0.01753 -0.00523 -0.17285 0.00362 46 1PX -0.00578 -0.06963 0.17210 0.17831 -0.25755 47 1PY 0.06731 0.07305 -0.13842 -0.06654 -0.01839 48 1PZ -0.14639 -0.15190 -0.00252 0.06941 0.26320 49 19 H 1S 0.11123 0.11456 -0.02556 -0.13292 -0.18415 50 20 H 1S -0.01657 0.03090 -0.13473 -0.18358 0.21551 51 21 C 1S -0.00588 0.01753 -0.00518 0.17285 0.00363 52 1PX -0.00581 -0.06964 0.17208 -0.17836 -0.25754 53 1PY -0.06730 -0.07302 0.13838 -0.06652 0.01840 54 1PZ -0.14640 -0.15192 -0.00251 -0.06942 0.26320 55 22 H 1S 0.11125 0.11456 -0.02553 0.13292 -0.18415 56 23 H 1S -0.01655 0.03090 -0.13468 0.18361 0.21550 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 O 1S 0.07566 -0.13712 0.04710 -0.04427 0.09146 2 1PX -0.26908 -0.22097 0.06211 0.01514 -0.01144 3 1PY -0.11727 0.07385 -0.07427 0.12676 -0.21929 4 1PZ -0.16610 -0.25079 0.05351 -0.01564 0.01361 5 2 C 1S 0.18092 -0.06143 0.02394 -0.06252 0.04898 6 1PX -0.19490 0.18868 -0.07550 0.00130 -0.04471 7 1PY 0.11154 0.14498 -0.07099 -0.01367 -0.28141 8 1PZ -0.22524 0.20801 0.01166 0.01376 0.16308 9 3 H 1S 0.30391 -0.09528 -0.01364 -0.03339 -0.18974 10 4 C 1S -0.18092 -0.06141 0.02390 0.06242 0.04908 11 1PX 0.19497 0.18866 -0.07548 -0.00123 -0.04468 12 1PY 0.11144 -0.14505 0.07100 -0.01417 0.28135 13 1PZ 0.22529 0.20793 0.01168 -0.01405 0.16314 14 5 H 1S -0.30393 -0.09523 -0.01367 0.03372 -0.18968 15 6 O 1S -0.07569 -0.13709 0.04707 0.04410 0.09157 16 1PX 0.26900 -0.22105 0.06213 -0.01510 -0.01141 17 1PY -0.11729 -0.07374 0.07419 0.12634 0.21959 18 1PZ 0.16602 -0.25080 0.05356 0.01565 0.01365 19 7 C 1S 0.00002 0.09145 -0.02494 0.00004 -0.05314 20 1PX 0.00005 0.28159 0.06761 -0.00028 0.29757 21 1PY 0.32444 -0.00004 0.00003 -0.07699 -0.00010 22 1PZ 0.00008 -0.06251 -0.04605 -0.00007 0.05254 23 8 H 1S 0.00003 -0.02237 -0.05662 0.00001 -0.01622 24 9 H 1S 0.00003 0.25978 0.04671 -0.00017 0.18397 25 10 C 1S 0.09957 0.00551 0.00215 -0.02644 -0.04425 26 1PX 0.06429 0.04408 0.01804 0.14583 0.11395 27 1PY 0.05486 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0.00247 -0.13147 0.03092 -0.00036 54 1PZ 0.23765 0.03905 0.08901 0.30902 0.01228 55 22 H 1S 0.03529 0.04552 0.08713 0.38974 0.01291 56 23 H 1S 0.08188 -0.03097 -0.03106 -0.31000 -0.00605 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 O 1S -0.00106 -0.00316 -0.02488 0.00694 -0.00071 2 1PX 0.01359 -0.06046 0.00373 -0.00706 0.02363 3 1PY 0.00960 -0.04922 -0.05657 0.01277 0.01499 4 1PZ 0.02198 -0.05380 -0.02794 0.00866 0.01385 5 2 C 1S 0.06863 -0.28781 0.10594 -0.02801 0.08289 6 1PX 0.00139 0.06306 -0.11913 0.01805 -0.01285 7 1PY 0.06523 -0.26456 0.33953 -0.07808 0.08404 8 1PZ -0.05053 0.17386 -0.28461 0.09613 -0.04702 9 3 H 1S -0.11093 0.47976 -0.46602 0.13024 -0.14708 10 4 C 1S 0.06861 -0.28732 -0.10714 0.02812 0.08286 11 1PX 0.00138 0.06262 0.11944 -0.01809 -0.01283 12 1PY -0.06521 0.26314 0.34057 -0.07816 -0.08398 13 1PZ -0.05049 0.17264 0.28539 -0.09619 -0.04699 14 5 H 1S -0.11088 0.47776 0.46801 -0.13041 -0.14700 15 6 O 1S -0.00106 -0.00327 0.02486 -0.00694 -0.00071 16 1PX 0.01359 -0.06043 -0.00399 0.00708 0.02363 17 1PY -0.00961 0.04947 -0.05636 0.01275 -0.01501 18 1PZ 0.02199 -0.05391 0.02771 -0.00864 0.01385 19 7 C 1S -0.03179 0.07609 0.00015 -0.00001 -0.01211 20 1PX 0.00825 -0.01286 -0.00004 0.00000 0.00098 21 1PY 0.00000 0.00014 -0.06355 0.01199 -0.00001 22 1PZ -0.01526 -0.02998 -0.00007 0.00001 0.02883 23 8 H 1S 0.03524 -0.02380 -0.00005 0.00000 -0.02315 24 9 H 1S 0.00809 -0.04003 -0.00008 0.00001 0.01182 25 10 C 1S -0.14075 -0.05444 0.01954 0.25220 -0.15006 26 1PX 0.15551 0.01381 0.01509 -0.00733 -0.04160 27 1PY -0.09677 -0.02434 -0.07290 -0.08709 -0.08128 28 1PZ 0.34754 0.05016 0.00768 -0.10963 -0.09646 29 11 H 1S -0.18087 0.01230 0.00945 -0.08149 0.23754 30 12 C 1S 0.31188 0.02396 0.00992 -0.18439 -0.16774 31 1PX 0.00162 -0.01488 -0.00134 -0.07847 -0.06441 32 1PY -0.18278 -0.11984 -0.00014 0.00073 -0.27503 33 1PZ 0.23134 0.02661 0.04122 -0.06893 0.05508 34 13 H 1S -0.04461 0.08732 0.00993 0.14775 0.38169 35 14 C 1S -0.14064 -0.05439 -0.01976 -0.25223 -0.15035 36 1PX 0.15555 0.01388 -0.01505 0.00733 -0.04157 37 1PY 0.09680 0.02466 -0.07280 -0.08709 0.08142 38 1PZ 0.34751 0.05020 -0.00752 0.10965 -0.09634 39 15 H 1S -0.18088 0.01237 -0.00938 0.08148 0.23774 40 16 C 1S 0.31183 0.02404 -0.00985 0.18438 -0.16742 41 1PX 0.00164 -0.01487 0.00127 0.07849 -0.06435 42 1PY 0.18277 0.11983 0.00036 0.00079 0.27495 43 1PZ 0.23132 0.02682 -0.04112 0.06896 0.05533 44 17 H 1S -0.04453 0.08733 -0.00955 -0.14768 0.38141 45 18 C 1S -0.06470 -0.10289 0.05636 0.07716 -0.17676 46 1PX 0.03227 0.05423 0.05792 0.19824 0.10689 47 1PY -0.03038 -0.04888 0.01398 0.02280 -0.07125 48 1PZ -0.19370 -0.05591 -0.12621 -0.30432 0.01519 49 19 H 1S -0.11465 0.00146 -0.14005 -0.35363 0.13563 50 20 H 1S 0.15589 0.14836 0.05154 0.21460 0.20162 51 21 C 1S -0.06471 -0.10268 -0.05680 -0.07716 -0.17689 52 1PX 0.03226 0.05441 -0.05769 -0.19825 0.10715 53 1PY 0.03039 0.04883 0.01418 0.02278 0.07126 54 1PZ -0.19368 -0.05632 0.12601 0.30432 0.01489 55 22 H 1S -0.11464 0.00100 0.14009 0.35365 0.13545 56 23 H 1S 0.15587 0.14850 -0.05092 -0.21462 0.20202 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 O 1S 0.00405 0.00142 -0.00121 0.00010 0.00158 2 1PX 0.00109 -0.00411 -0.00379 0.00609 -0.00542 3 1PY 0.00844 0.00189 -0.00330 0.00526 -0.00099 4 1PZ 0.00069 -0.00572 -0.00625 -0.00135 -0.00657 5 2 C 1S -0.02086 -0.01838 0.02273 -0.00306 -0.01988 6 1PX 0.02972 -0.00658 -0.00788 0.01242 -0.00023 7 1PY -0.04298 -0.01629 0.03875 -0.02333 -0.01862 8 1PZ 0.03073 0.00899 -0.02844 0.00086 0.00408 9 3 H 1S 0.07040 0.03486 -0.07025 0.02590 0.03604 10 4 C 1S 0.02097 -0.01837 -0.02274 0.00304 -0.01988 11 1PX -0.02974 -0.00657 0.00789 -0.01243 -0.00022 12 1PY -0.04308 0.01631 0.03876 -0.02331 0.01865 13 1PZ -0.03080 0.00900 0.02845 -0.00086 0.00410 14 5 H 1S -0.07060 0.03488 0.07027 -0.02588 0.03607 15 6 O 1S -0.00405 0.00142 0.00121 -0.00010 0.00158 16 1PX -0.00106 -0.00411 0.00379 -0.00609 -0.00542 17 1PY 0.00842 -0.00189 -0.00330 0.00527 0.00099 18 1PZ -0.00067 -0.00572 0.00625 0.00134 -0.00657 19 7 C 1S -0.00001 -0.00031 0.00000 0.00001 0.01391 20 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 21 1PY 0.00871 0.00000 -0.00804 0.00700 0.00000 22 1PZ 0.00002 -0.00203 0.00000 0.00001 0.01400 23 8 H 1S -0.00001 0.00439 0.00000 -0.00001 -0.02795 24 9 H 1S 0.00001 -0.00031 0.00000 0.00000 -0.00188 25 10 C 1S -0.30081 0.02668 0.21101 0.27885 -0.31055 26 1PX 0.02911 0.02400 0.00494 0.08586 -0.08609 27 1PY -0.04573 0.04495 -0.02852 -0.18336 -0.25023 28 1PZ 0.12385 0.06974 -0.07191 0.17015 -0.10010 29 11 H 1S 0.16407 -0.10094 -0.09621 -0.25874 0.41080 30 12 C 1S 0.28297 -0.16817 -0.06244 0.20133 0.11941 31 1PX 0.03028 0.03764 -0.07968 0.03112 0.11787 32 1PY 0.01495 -0.23363 0.07723 0.28179 0.07681 33 1PZ 0.17191 0.07483 -0.13976 -0.02041 0.18157 34 13 H 1S -0.21865 0.32324 -0.02741 -0.35929 -0.14029 35 14 C 1S 0.30065 0.02681 -0.21100 -0.27907 -0.31037 36 1PX -0.02920 0.02403 -0.00492 -0.08595 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-0.31035 -0.27274 -0.32964 0.08907 -0.10986 56 V Eigenvalues -- 0.24107 1 1 O 1S -0.00028 2 1PX -0.00082 3 1PY 0.00032 4 1PZ 0.00201 5 2 C 1S 0.00301 6 1PX -0.00580 7 1PY -0.00574 8 1PZ 0.00641 9 3 H 1S 0.00330 10 4 C 1S -0.00304 11 1PX 0.00579 12 1PY -0.00571 13 1PZ -0.00640 14 5 H 1S -0.00325 15 6 O 1S 0.00029 16 1PX 0.00081 17 1PY 0.00032 18 1PZ -0.00202 19 7 C 1S 0.00001 20 1PX 0.00000 21 1PY -0.00035 22 1PZ 0.00001 23 8 H 1S -0.00002 24 9 H 1S 0.00000 25 10 C 1S 0.00460 26 1PX -0.19508 27 1PY -0.22606 28 1PZ -0.36353 29 11 H 1S 0.39283 30 12 C 1S -0.06548 31 1PX 0.04414 32 1PY 0.25860 33 1PZ -0.06610 34 13 H 1S -0.17103 35 14 C 1S -0.00508 36 1PX 0.19493 37 1PY -0.22577 38 1PZ 0.36335 39 15 H 1S -0.39222 40 16 C 1S 0.06565 41 1PX -0.04394 42 1PY 0.25854 43 1PZ 0.06641 44 17 H 1S 0.17089 45 18 C 1S 0.09240 46 1PX 0.03122 47 1PY -0.03862 48 1PZ 0.07039 49 19 H 1S 0.00331 50 20 H 1S -0.04411 51 21 C 1S -0.09219 52 1PX -0.03124 53 1PY -0.03873 54 1PZ -0.07046 55 22 H 1S -0.00349 56 23 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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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867941 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856690 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.096683 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264562 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870735 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857823 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264547 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857823 Mulliken charges: 1 1 O -0.425871 2 C 0.006151 3 H 0.174663 4 C 0.006136 5 H 0.174669 6 O -0.425899 7 C 0.213447 8 H 0.126329 9 H 0.128093 10 C -0.174492 11 H 0.143314 12 C -0.096624 13 H 0.132059 14 C -0.174439 15 H 0.143310 16 C -0.096683 17 H 0.132062 18 C -0.264562 19 H 0.129265 20 H 0.142177 21 C -0.264547 22 H 0.129265 23 H 0.142177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425871 2 C 0.180814 4 C 0.180805 6 O -0.425899 7 C 0.467870 10 C -0.031177 12 C 0.035434 14 C -0.031129 16 C 0.035379 18 C 0.006880 21 C 0.006895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= 0.0001 Z= -0.8206 Tot= 1.4153 N-N= 3.821424725143D+02 E-N=-6.880775576321D+02 KE=-3.752893438828D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023687 2 O -1.086770 -1.118408 3 O -1.057413 -0.868342 4 O -0.964275 -0.969584 5 O -0.953677 -0.967507 6 O -0.944924 -0.984036 7 O -0.867809 -0.803183 8 O -0.801064 -0.735987 9 O -0.787714 -0.817665 10 O -0.765502 -0.794924 11 O -0.658265 -0.633346 12 O -0.634237 -0.606773 13 O -0.621553 -0.602756 14 O -0.602479 -0.640963 15 O -0.583668 -0.555582 16 O -0.567803 -0.543463 17 O -0.552644 -0.507349 18 O -0.528803 -0.499503 19 O -0.502935 -0.527590 20 O -0.499281 -0.493967 21 O -0.493850 -0.487834 22 O -0.486206 -0.342741 23 O -0.463797 -0.415802 24 O -0.461721 -0.470803 25 O -0.443937 -0.403960 26 O -0.429386 -0.448086 27 O -0.423914 -0.445389 28 O -0.388788 -0.382047 29 O -0.308448 -0.370854 30 O -0.298958 -0.302334 31 V 0.016332 -0.300417 32 V 0.017875 -0.285190 33 V 0.061144 -0.190747 34 V 0.083465 -0.151133 35 V 0.089345 -0.257392 36 V 0.113458 -0.133736 37 V 0.143966 -0.214546 38 V 0.148815 -0.227471 39 V 0.162430 -0.159825 40 V 0.168109 -0.154127 41 V 0.173745 -0.219011 42 V 0.184888 -0.270748 43 V 0.185582 -0.196647 44 V 0.188631 -0.267242 45 V 0.192294 -0.245692 46 V 0.199764 -0.226004 47 V 0.207497 -0.259820 48 V 0.208363 -0.240236 49 V 0.212163 -0.257048 50 V 0.217985 -0.270277 51 V 0.219141 -0.261650 52 V 0.227083 -0.263245 53 V 0.230033 -0.261825 54 V 0.236029 -0.243493 55 V 0.239533 -0.246724 56 V 0.241073 -0.215539 Total kinetic energy from orbitals=-3.752893438828D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017| 0||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid= ultrafine pop=full||Title Card Required||0,1|O,-1.7395676449,1.1750195 617,-0.2727864169|C,-0.6255345951,-0.7101305619,-0.9478734325|H,-0.301 2563526,-1.4398746762,-1.6649317427|C,-0.6138036577,0.688960046,-0.971 7713387|H,-0.277401487,1.3883202995,-1.713091636|O,-1.7591750871,-1.15 30683955,-0.2330831344|C,-2.4065911609,0.0262063479,0.316040933|H,-2.2 449787199,0.0433717857,1.4018017212|H,-3.4506586431,0.0292509353,-0.02 10931621|C,0.5867664006,-0.6834584525,1.4656171191|H,0.1168564597,-1.2 109557891,2.2904537513|C,0.9764279047,-1.3591211176,0.3170709833|H,0.8 134340221,-2.4327652323,0.2325877626|C,0.5986740677,0.7242432075,1.441 6530737|H,0.1379478476,1.2873660591,2.2479138499|C,0.9994288162,1.3537 463067,0.270937775|H,0.8544993842,2.4264682279,0.1498507371|C,2.075585 4571,-0.7977282021,-0.5530595867|H,2.014340667,-1.200522154,-1.5809459 069|H,3.0442876935,-1.1647254619,-0.1506957024|C,2.0886315449,0.744556 3462,-0.5793048114|H,2.0338854877,1.1131199366,-1.6203189093|H,3.06352 95952,1.1085959829,-0.1894039262||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0061538|RMSD=6.199e-009|RMSF=7.902e-006|Dipole=0.4550486,-0.00927 31,-0.3207724|PG=C01 [X(C9H12O2)]||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:21:51 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=1,24=100,25=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=3,18=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: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-1.7395676449,1.1750195617,-0.2727864169 C,0,-0.6255345951,-0.7101305619,-0.9478734325 H,0,-0.3012563526,-1.4398746762,-1.6649317427 C,0,-0.6138036577,0.688960046,-0.9717713387 H,0,-0.277401487,1.3883202995,-1.713091636 O,0,-1.7591750871,-1.1530683955,-0.2330831344 C,0,-2.4065911609,0.0262063479,0.316040933 H,0,-2.2449787199,0.0433717857,1.4018017212 H,0,-3.4506586431,0.0292509353,-0.0210931621 C,0,0.5867664006,-0.6834584525,1.4656171191 H,0,0.1168564597,-1.2109557891,2.2904537513 C,0,0.9764279047,-1.3591211176,0.3170709833 H,0,0.8134340221,-2.4327652323,0.2325877626 C,0,0.5986740677,0.7242432075,1.4416530737 H,0,0.1379478476,1.2873660591,2.2479138499 C,0,0.9994288162,1.3537463067,0.270937775 H,0,0.8544993842,2.4264682279,0.1498507371 C,0,2.0755854571,-0.7977282021,-0.5530595867 H,0,2.014340667,-1.200522154,-1.5809459069 H,0,3.0442876935,-1.1647254619,-0.1506957024 C,0,2.0886315449,0.7445563462,-0.5793048114 H,0,2.0338854877,1.1131199366,-1.6203189093 H,0,3.0635295952,1.1085959829,-0.1894039262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4531 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0732 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3993 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4115 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1419 calculate D2E/DX2 analytically ! ! R7 R(3,19) 2.3294 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0732 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.1421 calculate D2E/DX2 analytically ! ! R10 R(5,22) 2.3295 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4531 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0979 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.086 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.3883 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.408 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0892 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.5101 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.086 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3883 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0892 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5426 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1057 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1113 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 107.1306 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 131.7495 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 111.5704 calculate D2E/DX2 analytically ! ! A4 A(3,2,12) 87.855 calculate D2E/DX2 analytically ! ! A5 A(4,2,6) 109.2164 calculate D2E/DX2 analytically ! ! A6 A(4,2,12) 107.8644 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 101.9199 calculate D2E/DX2 analytically ! ! A8 A(2,3,19) 101.9113 calculate D2E/DX2 analytically ! ! A9 A(1,4,2) 109.218 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 111.572 calculate D2E/DX2 analytically ! ! A11 A(1,4,16) 101.9173 calculate D2E/DX2 analytically ! ! A12 A(2,4,5) 131.7549 calculate D2E/DX2 analytically ! ! A13 A(2,4,16) 107.8597 calculate D2E/DX2 analytically ! ! A14 A(5,4,16) 87.8469 calculate D2E/DX2 analytically ! ! A15 A(4,5,22) 101.9179 calculate D2E/DX2 analytically ! ! A16 A(2,6,7) 107.1303 calculate D2E/DX2 analytically ! ! A17 A(1,7,6) 106.4977 calculate D2E/DX2 analytically ! ! A18 A(1,7,8) 108.7131 calculate D2E/DX2 analytically ! ! A19 A(1,7,9) 108.0665 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 108.7141 calculate D2E/DX2 analytically ! ! A21 A(6,7,9) 108.0667 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 116.3553 calculate D2E/DX2 analytically ! ! A23 A(11,10,12) 120.8893 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 120.1469 calculate D2E/DX2 analytically ! ! A25 A(12,10,14) 118.0423 calculate D2E/DX2 analytically ! ! A26 A(2,12,10) 97.5386 calculate D2E/DX2 analytically ! ! A27 A(2,12,13) 98.1022 calculate D2E/DX2 analytically ! ! A28 A(2,12,18) 95.2473 calculate D2E/DX2 analytically ! ! A29 A(10,12,13) 120.1238 calculate D2E/DX2 analytically ! ! A30 A(10,12,18) 120.0029 calculate D2E/DX2 analytically ! ! A31 A(13,12,18) 115.5097 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 120.1459 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 118.0432 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.8895 calculate D2E/DX2 analytically ! ! A35 A(4,16,14) 97.5326 calculate D2E/DX2 analytically ! ! A36 A(4,16,17) 98.1022 calculate D2E/DX2 analytically ! ! A37 A(4,16,21) 95.2421 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 120.1253 calculate D2E/DX2 analytically ! ! A39 A(14,16,21) 120.0049 calculate D2E/DX2 analytically ! ! A40 A(17,16,21) 115.5108 calculate D2E/DX2 analytically ! ! A41 A(12,18,19) 111.0949 calculate D2E/DX2 analytically ! ! A42 A(12,18,20) 107.6426 calculate D2E/DX2 analytically ! ! A43 A(12,18,21) 112.8082 calculate D2E/DX2 analytically ! ! A44 A(19,18,20) 105.3414 calculate D2E/DX2 analytically ! ! A45 A(19,18,21) 110.4187 calculate D2E/DX2 analytically ! ! A46 A(20,18,21) 109.2064 calculate D2E/DX2 analytically ! ! A47 A(3,19,18) 97.2391 calculate D2E/DX2 analytically ! ! A48 A(16,21,18) 112.8089 calculate D2E/DX2 analytically ! ! A49 A(16,21,22) 111.0954 calculate D2E/DX2 analytically ! ! A50 A(16,21,23) 107.6415 calculate D2E/DX2 analytically ! ! A51 A(18,21,22) 110.4185 calculate D2E/DX2 analytically ! ! A52 A(18,21,23) 109.2064 calculate D2E/DX2 analytically ! ! A53 A(22,21,23) 105.3416 calculate D2E/DX2 analytically ! ! A54 A(5,22,21) 97.2387 calculate D2E/DX2 analytically ! ! D1 D(7,1,4,2) 5.5227 calculate D2E/DX2 analytically ! ! D2 D(7,1,4,5) 159.1838 calculate D2E/DX2 analytically ! ! D3 D(7,1,4,16) -108.4004 calculate D2E/DX2 analytically ! ! D4 D(4,1,7,6) -8.7402 calculate D2E/DX2 analytically ! ! D5 D(4,1,7,8) 108.2361 calculate D2E/DX2 analytically ! ! D6 D(4,1,7,9) -124.6416 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,19) 70.1494 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,19) -144.0355 calculate D2E/DX2 analytically ! ! D9 D(12,2,3,19) -42.0627 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 146.4074 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) -0.0136 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,16) -103.589 calculate D2E/DX2 analytically ! ! D13 D(6,2,4,1) 0.0043 calculate D2E/DX2 analytically ! ! D14 D(6,2,4,5) -146.4167 calculate D2E/DX2 analytically ! ! D15 D(6,2,4,16) 110.0079 calculate D2E/DX2 analytically ! ! D16 D(12,2,4,1) -110.0038 calculate D2E/DX2 analytically ! ! D17 D(12,2,4,5) 103.5752 calculate D2E/DX2 analytically ! ! D18 D(12,2,4,16) -0.0002 calculate D2E/DX2 analytically ! ! D19 D(3,2,6,7) -159.1752 calculate D2E/DX2 analytically ! ! D20 D(4,2,6,7) -5.5295 calculate D2E/DX2 analytically ! ! D21 D(12,2,6,7) 108.3994 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,10) -169.2689 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,13) -47.2506 calculate D2E/DX2 analytically ! ! D24 D(3,2,12,18) 69.4874 calculate D2E/DX2 analytically ! ! D25 D(4,2,12,10) 57.2571 calculate D2E/DX2 analytically ! ! D26 D(4,2,12,13) 179.2754 calculate D2E/DX2 analytically ! ! D27 D(4,2,12,18) -63.9866 calculate D2E/DX2 analytically ! ! D28 D(6,2,12,10) -57.6702 calculate D2E/DX2 analytically ! ! D29 D(6,2,12,13) 64.3481 calculate D2E/DX2 analytically ! ! D30 D(6,2,12,18) -178.9139 calculate D2E/DX2 analytically ! ! D31 D(2,3,19,18) 25.2288 calculate D2E/DX2 analytically ! ! D32 D(1,4,5,22) 144.0294 calculate D2E/DX2 analytically ! ! D33 D(2,4,5,22) -70.1372 calculate D2E/DX2 analytically ! ! D34 D(16,4,5,22) 42.0625 calculate D2E/DX2 analytically ! ! D35 D(1,4,16,14) 57.6694 calculate D2E/DX2 analytically ! ! D36 D(1,4,16,17) -64.3489 calculate D2E/DX2 analytically ! ! D37 D(1,4,16,21) 178.913 calculate D2E/DX2 analytically ! ! D38 D(2,4,16,14) -57.2568 calculate D2E/DX2 analytically ! ! D39 D(2,4,16,17) -179.2751 calculate D2E/DX2 analytically ! ! D40 D(2,4,16,21) 63.9868 calculate D2E/DX2 analytically ! ! D41 D(5,4,16,14) 169.2679 calculate D2E/DX2 analytically ! ! D42 D(5,4,16,17) 47.2496 calculate D2E/DX2 analytically ! ! D43 D(5,4,16,21) -69.4885 calculate D2E/DX2 analytically ! ! D44 D(4,5,22,21) -25.2303 calculate D2E/DX2 analytically ! ! D45 D(2,6,7,1) 8.7427 calculate D2E/DX2 analytically ! ! D46 D(2,6,7,8) -108.2329 calculate D2E/DX2 analytically ! ! D47 D(2,6,7,9) 124.644 calculate D2E/DX2 analytically ! ! D48 D(11,10,12,2) 103.9262 calculate D2E/DX2 analytically ! ! D49 D(11,10,12,13) -0.0285 calculate D2E/DX2 analytically ! ! D50 D(11,10,12,18) -155.5327 calculate D2E/DX2 analytically ! ! D51 D(14,10,12,2) -65.103 calculate D2E/DX2 analytically ! ! D52 D(14,10,12,13) -169.0577 calculate D2E/DX2 analytically ! ! D53 D(14,10,12,18) 35.4381 calculate D2E/DX2 analytically ! ! D54 D(11,10,14,15) -0.0025 calculate D2E/DX2 analytically ! ! D55 D(11,10,14,16) -169.1168 calculate D2E/DX2 analytically ! ! D56 D(12,10,14,15) 169.1112 calculate D2E/DX2 analytically ! ! D57 D(12,10,14,16) -0.0031 calculate D2E/DX2 analytically ! ! D58 D(2,12,18,19) -56.4854 calculate D2E/DX2 analytically ! ! D59 D(2,12,18,20) -171.3362 calculate D2E/DX2 analytically ! ! D60 D(2,12,18,21) 68.1174 calculate D2E/DX2 analytically ! ! D61 D(10,12,18,19) -158.3243 calculate D2E/DX2 analytically ! ! D62 D(10,12,18,20) 86.8248 calculate D2E/DX2 analytically ! ! D63 D(10,12,18,21) -33.7216 calculate D2E/DX2 analytically ! ! D64 D(13,12,18,19) 45.0893 calculate D2E/DX2 analytically ! ! D65 D(13,12,18,20) -69.7615 calculate D2E/DX2 analytically ! ! D66 D(13,12,18,21) 169.6921 calculate D2E/DX2 analytically ! ! D67 D(10,14,16,4) 65.0993 calculate D2E/DX2 analytically ! ! D68 D(10,14,16,17) 169.0506 calculate D2E/DX2 analytically ! ! D69 D(10,14,16,21) -35.4326 calculate D2E/DX2 analytically ! ! D70 D(15,14,16,4) -103.9304 calculate D2E/DX2 analytically ! ! D71 D(15,14,16,17) 0.0209 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,21) 155.5377 calculate D2E/DX2 analytically ! ! D73 D(4,16,21,18) -68.1124 calculate D2E/DX2 analytically ! ! D74 D(4,16,21,22) 56.4909 calculate D2E/DX2 analytically ! ! D75 D(4,16,21,23) 171.3415 calculate D2E/DX2 analytically ! ! D76 D(14,16,21,18) 33.7168 calculate D2E/DX2 analytically ! ! D77 D(14,16,21,22) 158.3201 calculate D2E/DX2 analytically ! ! D78 D(14,16,21,23) -86.8293 calculate D2E/DX2 analytically ! ! D79 D(17,16,21,18) -169.6847 calculate D2E/DX2 analytically ! ! D80 D(17,16,21,22) -45.0815 calculate D2E/DX2 analytically ! ! D81 D(17,16,21,23) 69.7692 calculate D2E/DX2 analytically ! ! D82 D(12,18,19,3) 31.8357 calculate D2E/DX2 analytically ! ! D83 D(20,18,19,3) 148.1109 calculate D2E/DX2 analytically ! ! D84 D(21,18,19,3) -94.1057 calculate D2E/DX2 analytically ! ! D85 D(12,18,21,16) 0.0024 calculate D2E/DX2 analytically ! ! D86 D(12,18,21,22) -124.9702 calculate D2E/DX2 analytically ! ! D87 D(12,18,21,23) 119.6489 calculate D2E/DX2 analytically ! ! D88 D(19,18,21,16) 124.9741 calculate D2E/DX2 analytically ! ! D89 D(19,18,21,22) 0.0014 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,23) -115.3794 calculate D2E/DX2 analytically ! ! D91 D(20,18,21,16) -119.6452 calculate D2E/DX2 analytically ! ! D92 D(20,18,21,22) 115.3822 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,23) 0.0014 calculate D2E/DX2 analytically ! ! D94 D(16,21,22,5) -31.8441 calculate D2E/DX2 analytically ! ! D95 D(18,21,22,5) 94.0984 calculate D2E/DX2 analytically ! ! D96 D(23,21,22,5) -148.1183 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 8 0 -1.739568 1.175020 -0.272786 2 6 0 -0.625535 -0.710131 -0.947873 3 1 0 -0.301256 -1.439875 -1.664932 4 6 0 -0.613804 0.688960 -0.971771 5 1 0 -0.277401 1.388320 -1.713092 6 8 0 -1.759175 -1.153068 -0.233083 7 6 0 -2.406591 0.026206 0.316041 8 1 0 -2.244979 0.043372 1.401802 9 1 0 -3.450659 0.029251 -0.021093 10 6 0 0.586766 -0.683458 1.465617 11 1 0 0.116856 -1.210956 2.290454 12 6 0 0.976428 -1.359121 0.317071 13 1 0 0.813434 -2.432765 0.232588 14 6 0 0.598674 0.724243 1.441653 15 1 0 0.137948 1.287366 2.247914 16 6 0 0.999429 1.353746 0.270938 17 1 0 0.854499 2.426468 0.149851 18 6 0 2.075585 -0.797728 -0.553060 19 1 0 2.014341 -1.200522 -1.580946 20 1 0 3.044288 -1.164725 -0.150696 21 6 0 2.088632 0.744556 -0.579305 22 1 0 2.033885 1.113120 -1.620319 23 1 0 3.063530 1.108596 -0.189404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.291419 0.000000 3 H 3.293096 1.073245 0.000000 4 C 1.411445 1.399344 2.260552 0.000000 5 H 2.063469 2.260587 2.828706 1.073232 0.000000 6 O 2.328509 1.411474 2.063486 2.291420 3.293134 7 C 1.453069 2.304742 3.241309 2.304732 3.241324 8 H 2.083342 2.951498 3.922108 2.951502 3.922092 9 H 2.074601 3.063810 3.844382 3.063781 3.844410 10 C 3.447871 2.700985 3.340821 3.043972 3.891432 11 H 3.963507 3.359871 3.984005 3.845212 4.789577 12 C 3.761174 2.141858 2.359520 2.895615 3.638967 13 H 4.448520 2.536058 2.414321 3.637672 4.424510 14 C 2.934259 3.044003 3.891549 2.701104 3.340796 15 H 3.145094 3.845251 4.789687 3.359999 3.984002 16 C 2.798157 2.895789 3.639188 2.142145 2.359632 17 H 2.911001 3.637822 4.424682 2.536313 2.414437 18 C 4.304147 2.731227 2.701479 3.101351 3.414825 19 H 4.631016 2.758660 2.329449 3.293688 3.460007 20 H 5.326780 3.782822 3.682565 4.182338 4.471324 21 C 3.864500 3.101396 3.414951 2.731351 2.701484 22 H 4.007321 3.293773 3.460153 2.758765 2.329461 23 H 4.804280 4.182372 4.471428 3.782985 3.682620 6 7 8 9 10 6 O 0.000000 7 C 1.453057 0.000000 8 H 2.083344 1.097857 0.000000 9 H 2.074593 1.097153 1.865072 0.000000 10 C 2.934205 3.284104 2.924232 4.361085 0.000000 11 H 3.145009 3.434627 2.818032 4.428152 1.086013 12 C 2.797973 3.655674 3.677103 4.651992 1.388350 13 H 2.910806 4.052415 4.105144 4.930351 2.152165 14 C 3.447969 3.284186 2.924301 4.361162 1.407956 15 H 3.963602 3.434725 2.818114 4.428244 2.167389 16 C 3.761390 3.655868 3.677243 4.652187 2.397447 17 H 4.448709 4.052603 4.105276 4.930543 3.387413 18 C 3.864459 4.639408 4.816244 5.613043 2.510915 19 H 4.007294 4.964681 5.346574 5.814783 3.403949 20 H 4.804183 5.598950 5.643234 6.605051 2.980519 21 C 4.304238 4.639472 4.816287 5.613109 2.911448 22 H 4.631127 4.964746 5.346611 5.814853 3.852901 23 H 5.326867 5.599041 5.643306 6.605147 3.476336 11 12 13 14 15 11 H 0.000000 12 C 2.157558 0.000000 13 H 2.492559 1.089227 0.000000 14 C 2.167396 2.397455 3.387427 0.000000 15 H 2.498773 3.381582 4.284530 1.086017 0.000000 16 C 3.381579 2.713357 3.791271 1.388327 2.157543 17 H 4.284525 3.791242 4.860111 2.152155 2.492563 18 C 3.477491 1.510111 2.209890 2.911450 3.993433 19 H 4.311414 2.169075 2.499901 3.852913 4.936659 20 H 3.811981 2.129000 2.594521 3.476320 4.495875 21 C 3.993424 2.542822 3.518618 2.510908 3.477495 22 H 4.936646 3.314162 4.182830 3.403929 4.311400 23 H 4.495876 3.271412 4.216900 2.980535 3.812021 16 17 18 19 20 16 C 0.000000 17 H 1.089219 0.000000 18 C 2.542819 3.518604 0.000000 19 H 3.314183 4.182816 1.105687 0.000000 20 H 3.271379 4.216891 1.111291 1.762864 0.000000 21 C 1.510095 2.209882 1.542563 2.189094 2.177692 22 H 2.169067 2.499867 2.189092 2.314060 2.892972 23 H 2.128973 2.594551 2.177694 2.892959 2.273732 21 22 23 21 C 0.000000 22 H 1.105688 0.000000 23 H 1.111294 1.762868 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 8 0 1.749135 -1.164276 -0.243968 2 6 0 0.622509 0.699765 -0.955775 3 1 0 0.295383 1.414511 -1.686515 4 6 0 0.622501 -0.699579 -0.955959 5 1 0 0.295225 -1.414195 -1.686741 6 8 0 1.749235 1.164233 -0.243723 7 6 0 2.403966 -0.000102 0.328138 8 1 0 2.237663 -0.000219 1.413326 9 1 0 3.449515 -0.000113 -0.004386 10 6 0 -0.600275 0.703840 1.452566 11 1 0 -0.138443 1.249158 2.270346 12 6 0 -0.990410 1.356655 0.291040 13 1 0 -0.835961 2.430041 0.189040 14 6 0 -0.600388 -0.704116 1.452460 15 1 0 -0.138600 -1.249615 2.270149 16 6 0 -0.990679 -1.356702 0.290886 17 1 0 -0.836310 -2.430070 0.188660 18 6 0 -2.080978 0.771409 -0.574167 19 1 0 -2.018499 1.157226 -1.608472 20 1 0 -3.054478 1.137044 -0.182279 21 6 0 -2.081102 -0.771154 -0.574273 22 1 0 -2.018657 -1.156834 -1.608632 23 1 0 -3.054672 -1.136688 -0.182457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533613 1.0814483 0.9943023 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 3.305386754576 -2.200162793467 -0.461033421499 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.176371390454 1.322363778183 -1.806152134695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 0.558192041012 2.673037921994 -3.187051929178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 10 - 13 1.176357294450 -1.322012870391 -1.806501477047 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 14 - 14 0.557895222854 -2.672440906858 -3.187478519238 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 3.305575426727 2.200081557280 -0.460570162665 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 4.542837468688 -0.000192827122 0.620090661059 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 4.228571008296 -0.000414069996 2.670798908073 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 6.518639141609 -0.000212934700 -0.008289215126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 25 - 28 -1.134355726614 1.330065526581 2.744951906232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.261618703969 2.360565726640 4.290332106381 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 30 - 33 -1.871602791072 2.563706178111 0.549985785944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -1.579736592389 4.592111886379 0.357233964562 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -1.134568113147 -1.330585659992 2.744752504336 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -0.261916621171 -2.361430903231 4.289960315060 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C16 Shell 16 SP 6 bf 40 - 43 -1.872112514305 -2.563795686072 0.549694337340 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H17 Shell 17 S 6 bf 44 - 44 -1.580396629543 -4.592167345924 0.356516226125 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C18 Shell 18 SP 6 bf 45 - 48 -3.932479300863 1.457752153503 -1.085018951549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H19 Shell 19 S 6 bf 49 - 49 -3.814409856438 2.186839885048 -3.039571391680 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H20 Shell 20 S 6 bf 50 - 50 -5.772127551353 2.148702187023 -0.344456906185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C21 Shell 21 SP 6 bf 51 - 54 -3.932712060428 -1.457269462338 -1.085218719486 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H22 Shell 22 S 6 bf 55 - 55 -3.814709635506 -2.186099044231 -3.039873696311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H23 Shell 23 S 6 bf 56 - 56 -5.772493156804 -2.148029295425 -0.344794661976 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 382.1424725143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yrt13\Desktop\Y3 TS\E2Endo_TSPM6.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) = -0.615377123302E-02 A.U. after 2 cycles NFock= 1 Conv=0.43D-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=4.09D+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=5.55D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.35D-04 Max=1.00D-02 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=4.59D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.23D-06 Max=5.96D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.72D-08 Max=1.84D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.10D-09 Max=3.47D-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 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48621 -0.46380 -0.46172 -0.44394 Alpha occ. eigenvalues -- -0.42939 -0.42391 -0.38879 -0.30845 -0.29896 Alpha virt. eigenvalues -- 0.01633 0.01787 0.06114 0.08347 0.08935 Alpha virt. eigenvalues -- 0.11346 0.14397 0.14881 0.16243 0.16811 Alpha virt. eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 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 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16556 -1.08677 -1.05741 -0.96427 -0.95368 1 1 O 1S 0.46982 -0.14659 -0.62341 0.04736 0.07249 2 1PX -0.06623 -0.03277 0.06256 0.16029 0.15757 3 1PY 0.21023 -0.05236 -0.08799 0.04660 0.05138 4 1PZ -0.02414 -0.00930 0.02666 0.13814 0.10536 5 2 C 1S 0.29772 0.08228 0.15946 -0.34020 -0.26033 6 1PX 0.13707 -0.09794 0.12179 0.00285 -0.00098 7 1PY -0.07177 -0.01740 0.11265 0.07173 0.05839 8 1PZ 0.09573 -0.00356 0.07639 0.05883 0.00780 9 3 H 1S 0.07466 0.05561 0.06660 -0.15767 -0.09790 10 4 C 1S 0.29774 0.08224 -0.15946 -0.34016 -0.26028 11 1PX 0.13708 -0.09795 -0.12177 0.00283 -0.00101 12 1PY 0.07173 0.01743 0.11269 -0.07178 -0.05843 13 1PZ 0.09576 -0.00357 -0.07637 0.05881 0.00778 14 5 H 1S 0.07466 0.05560 -0.06661 -0.15763 -0.09786 15 6 O 1S 0.46977 -0.14652 0.62345 0.04738 0.07254 16 1PX -0.06624 -0.03278 -0.06256 0.16031 0.15760 17 1PY -0.21021 0.05235 -0.08801 -0.04665 -0.05143 18 1PZ -0.02417 -0.00929 -0.02666 0.13813 0.10536 19 7 C 1S 0.32743 -0.12255 0.00004 0.32589 0.30489 20 1PX -0.15187 0.02442 0.00000 0.02602 0.03260 21 1PY 0.00001 0.00001 0.24858 0.00001 0.00002 22 1PZ -0.11809 0.03799 0.00002 0.03216 0.00049 23 8 H 1S 0.10655 -0.03309 0.00001 0.16315 0.12533 24 9 H 1S 0.09841 -0.04773 0.00001 0.15055 0.14906 25 10 C 1S 0.07834 0.31891 0.02254 0.34717 -0.26113 26 1PX 0.00693 -0.04182 0.00277 0.00624 -0.03271 27 1PY -0.01518 -0.05626 0.01637 -0.08248 0.06030 28 1PZ -0.03270 -0.10651 -0.01276 0.00628 -0.00108 29 11 H 1S 0.02534 0.09111 0.01099 0.14473 -0.11120 30 12 C 1S 0.07848 0.34277 0.04738 0.07181 -0.02320 31 1PX 0.01942 -0.03425 0.01569 0.03916 -0.12764 32 1PY -0.02806 -0.10654 0.00220 -0.03782 0.01320 33 1PZ -0.00058 0.01494 -0.00397 0.14886 -0.11342 34 13 H 1S 0.02764 0.10993 0.02649 0.00894 -0.00938 35 14 C 1S 0.07833 0.31891 -0.02257 0.34730 -0.26101 36 1PX 0.00693 -0.04181 -0.00276 0.00624 -0.03273 37 1PY 0.01519 0.05628 0.01636 0.08239 -0.06038 38 1PZ -0.03269 -0.10650 0.01278 0.00624 -0.00115 39 15 H 1S 0.02534 0.09112 -0.01100 0.14478 -0.11115 40 16 C 1S 0.07847 0.34276 -0.04741 0.07206 -0.02292 41 1PX 0.01942 -0.03423 -0.01568 0.03917 -0.12765 42 1PY 0.02806 0.10655 0.00219 0.03779 -0.01317 43 1PZ -0.00057 0.01496 0.00397 0.14887 -0.11343 44 17 H 1S 0.02763 0.10992 -0.02649 0.00906 -0.00924 45 18 C 1S 0.05197 0.35853 0.01634 -0.16225 0.36132 46 1PX 0.01963 0.06176 0.00806 0.01086 -0.05269 47 1PY -0.00819 -0.05602 0.01026 0.02739 -0.06891 48 1PZ 0.00953 0.05335 0.00312 0.05525 -0.03082 49 19 H 1S 0.02106 0.13600 0.00916 -0.09982 0.16257 50 20 H 1S 0.01688 0.13861 0.00627 -0.06362 0.16932 51 21 C 1S 0.05196 0.35853 -0.01639 -0.16213 0.36148 52 1PX 0.01963 0.06177 -0.00807 0.01089 -0.05263 53 1PY 0.00818 0.05601 0.01025 -0.02748 0.06883 54 1PZ 0.00953 0.05336 -0.00312 0.05527 -0.03078 55 22 H 1S 0.02106 0.13600 -0.00917 -0.09976 0.16264 56 23 H 1S 0.01688 0.13861 -0.00629 -0.06357 0.16939 6 7 8 9 10 O O O O O Eigenvalues -- -0.94492 -0.86781 -0.80106 -0.78771 -0.76550 1 1 O 1S 0.09230 -0.37003 -0.11797 -0.03475 0.03686 2 1PX 0.05380 0.09857 -0.30257 -0.08119 0.01430 3 1PY 0.02200 0.16917 -0.06439 -0.01489 -0.03690 4 1PZ 0.02399 0.08000 -0.23240 -0.04217 0.03669 5 2 C 1S 0.08307 0.24792 -0.34474 -0.06162 -0.04218 6 1PX -0.05076 -0.12911 -0.02470 -0.01350 -0.06123 7 1PY 0.05957 -0.21362 -0.23463 -0.04145 0.08074 8 1PZ 0.00335 -0.09963 0.04237 -0.01750 0.03664 9 3 H 1S 0.07477 0.10068 -0.25990 -0.02601 0.01398 10 4 C 1S -0.08339 0.24791 0.34477 0.06163 -0.04207 11 1PX 0.05073 -0.12911 0.02467 0.01350 -0.06120 12 1PY 0.05950 0.21366 -0.23461 -0.04145 -0.08082 13 1PZ -0.00329 -0.09958 -0.04243 0.01747 0.03660 14 5 H 1S -0.07491 0.10067 0.25992 0.02602 0.01407 15 6 O 1S -0.09227 -0.37006 0.11792 0.03476 0.03689 16 1PX -0.05361 0.09855 0.30256 0.08121 0.01442 17 1PY 0.02195 -0.16919 -0.06447 -0.01490 0.03686 18 1PZ -0.02383 0.07995 0.23237 0.04215 0.03679 19 7 C 1S 0.00020 0.44578 0.00002 0.00000 0.03931 20 1PX 0.00002 0.09704 0.00002 0.00001 0.02293 21 1PY -0.06681 -0.00003 0.28200 0.06818 0.00005 22 1PZ 0.00001 0.08245 0.00003 0.00000 0.01776 23 8 H 1S 0.00009 0.23521 0.00001 -0.00001 0.01924 24 9 H 1S 0.00009 0.23734 0.00001 0.00000 0.02863 25 10 C 1S 0.22648 -0.04022 0.13053 -0.27366 -0.19910 26 1PX -0.03160 0.01985 -0.01663 -0.02374 -0.07298 27 1PY 0.16126 0.00338 0.08814 -0.18282 0.22227 28 1PZ -0.09484 -0.00557 -0.01026 0.01482 -0.21602 29 11 H 1S 0.10204 -0.01396 0.07697 -0.17634 -0.13886 30 12 C 1S 0.45040 -0.01735 0.08671 -0.05586 0.36695 31 1PX -0.02347 0.03109 -0.02988 -0.18350 0.01679 32 1PY 0.01793 -0.00425 -0.00685 0.00339 0.13521 33 1PZ 0.01945 -0.02972 0.10395 -0.23223 -0.02722 34 13 H 1S 0.21565 -0.00748 0.02303 -0.02654 0.25166 35 14 C 1S -0.22647 -0.04019 -0.13045 0.27368 -0.19910 36 1PX 0.03162 0.01984 0.01666 0.02371 -0.07302 37 1PY 0.16125 -0.00341 0.08821 -0.18280 -0.22222 38 1PZ 0.09487 -0.00558 0.01033 -0.01482 -0.21606 39 15 H 1S -0.10203 -0.01394 -0.07693 0.17635 -0.13886 40 16 C 1S -0.45038 -0.01730 -0.08682 0.05581 0.36694 41 1PX 0.02342 0.03108 0.02985 0.18350 0.01680 42 1PY 0.01794 0.00424 -0.00678 0.00334 -0.13521 43 1PZ -0.01944 -0.02970 -0.10392 0.23224 -0.02725 44 17 H 1S -0.21565 -0.00745 -0.02311 0.02651 0.25166 45 18 C 1S 0.24945 -0.05802 0.01001 0.35335 -0.14469 46 1PX 0.06397 0.03202 -0.00621 -0.02915 0.16664 47 1PY 0.14713 0.00950 0.00650 0.19064 0.15113 48 1PZ 0.05248 -0.01772 0.03330 -0.03596 0.11407 49 19 H 1S 0.11796 -0.01046 -0.01810 0.21520 -0.09225 50 20 H 1S 0.11728 -0.04287 0.01541 0.19981 -0.09836 51 21 C 1S -0.24933 -0.05799 -0.00996 -0.35332 -0.14473 52 1PX -0.06396 0.03202 0.00617 0.02915 0.16662 53 1PY 0.14717 -0.00952 0.00655 0.19065 -0.15116 54 1PZ -0.05246 -0.01771 -0.03333 0.03597 0.11404 55 22 H 1S -0.11792 -0.01046 0.01813 -0.21519 -0.09227 56 23 H 1S -0.11722 -0.04285 -0.01538 -0.19980 -0.09839 11 12 13 14 15 O O O O O Eigenvalues -- -0.65827 -0.63424 -0.62155 -0.60248 -0.58367 1 1 O 1S 0.14880 -0.06996 0.10822 0.02486 -0.07303 2 1PX 0.08782 -0.24893 -0.10150 -0.14144 -0.24225 3 1PY -0.26457 0.04488 -0.20140 -0.04041 -0.08577 4 1PZ -0.05537 0.19883 0.18917 -0.12621 -0.14514 5 2 C 1S 0.06104 -0.01201 0.03059 0.04214 0.04327 6 1PX -0.09786 -0.01030 -0.16212 -0.12392 0.17885 7 1PY 0.25565 0.00595 0.10667 0.03080 0.14733 8 1PZ -0.21780 0.18947 0.04906 -0.05837 0.02766 9 3 H 1S 0.25943 -0.07174 0.07373 0.09671 0.02683 10 4 C 1S 0.06103 -0.01201 0.03057 -0.04216 0.04330 11 1PX -0.09787 -0.01030 -0.16213 0.12395 0.17881 12 1PY -0.25560 -0.00599 -0.10668 0.03080 -0.14735 13 1PZ -0.21785 0.18947 0.04903 0.05841 0.02761 14 5 H 1S 0.25943 -0.07172 0.07375 -0.09676 0.02686 15 6 O 1S 0.14879 -0.06997 0.10821 -0.02491 -0.07301 16 1PX 0.08783 -0.24892 -0.10147 0.14147 -0.24230 17 1PY 0.26456 -0.04491 0.20135 -0.04052 0.08584 18 1PZ -0.05531 0.19884 0.18921 0.12615 -0.14513 19 7 C 1S 0.09629 0.00948 0.03684 0.00000 0.12410 20 1PX 0.26679 -0.28868 -0.05810 0.00002 0.19089 21 1PY -0.00002 -0.00001 -0.00003 0.16700 -0.00007 22 1PZ 0.09166 0.34009 0.35273 -0.00005 0.27749 23 8 H 1S 0.09469 0.25503 0.25133 -0.00005 0.23570 24 9 H 1S 0.19930 -0.24038 -0.08240 0.00002 0.13922 25 10 C 1S 0.05638 -0.00351 -0.03821 -0.21858 -0.01552 26 1PX 0.08937 0.15547 -0.01925 -0.04435 -0.08016 27 1PY 0.03111 0.11678 -0.17270 -0.12278 0.05494 28 1PZ 0.16900 0.13712 -0.17108 -0.14088 -0.04034 29 11 H 1S 0.14207 0.14868 -0.16093 -0.23331 -0.03042 30 12 C 1S -0.01959 0.00391 -0.05528 0.21928 -0.01727 31 1PX 0.04721 0.08965 0.03972 0.04695 -0.05515 32 1PY 0.14473 0.18802 -0.24654 0.16948 -0.00419 33 1PZ -0.05185 -0.04194 -0.07116 -0.13968 0.12709 34 13 H 1S 0.09550 0.13325 -0.17539 0.23894 -0.02347 35 14 C 1S 0.05639 -0.00350 -0.03814 0.21859 -0.01549 36 1PX 0.08937 0.15546 -0.01922 0.04434 -0.08018 37 1PY -0.03115 -0.11684 0.17269 -0.12283 -0.05493 38 1PZ 0.16900 0.13711 -0.17102 0.14090 -0.04034 39 15 H 1S 0.14208 0.14870 -0.16085 0.23334 -0.03041 40 16 C 1S -0.01960 0.00391 -0.05534 -0.21927 -0.01727 41 1PX 0.04718 0.08962 0.03972 -0.04693 -0.05517 42 1PY -0.14471 -0.18804 0.24659 0.16942 0.00424 43 1PZ -0.05186 -0.04196 -0.07107 0.13972 0.12709 44 17 H 1S 0.09548 0.13326 -0.17545 -0.23892 -0.02352 45 18 C 1S -0.00591 0.01753 -0.00523 -0.17285 0.00362 46 1PX -0.00578 -0.06963 0.17210 0.17831 -0.25755 47 1PY 0.06731 0.07305 -0.13842 -0.06654 -0.01839 48 1PZ -0.14639 -0.15190 -0.00252 0.06941 0.26320 49 19 H 1S 0.11123 0.11456 -0.02556 -0.13292 -0.18415 50 20 H 1S -0.01657 0.03090 -0.13473 -0.18358 0.21551 51 21 C 1S -0.00588 0.01753 -0.00518 0.17285 0.00363 52 1PX -0.00581 -0.06964 0.17208 -0.17836 -0.25754 53 1PY -0.06730 -0.07302 0.13838 -0.06652 0.01840 54 1PZ -0.14640 -0.15192 -0.00251 -0.06942 0.26320 55 22 H 1S 0.11125 0.11456 -0.02553 0.13292 -0.18415 56 23 H 1S -0.01655 0.03090 -0.13468 0.18361 0.21550 16 17 18 19 20 O O O O O Eigenvalues -- -0.56780 -0.55264 -0.52880 -0.50294 -0.49928 1 1 O 1S 0.07566 -0.13712 0.04710 -0.04427 0.09146 2 1PX -0.26908 -0.22097 0.06211 0.01514 -0.01144 3 1PY -0.11727 0.07385 -0.07427 0.12676 -0.21929 4 1PZ -0.16610 -0.25079 0.05351 -0.01564 0.01361 5 2 C 1S 0.18092 -0.06143 0.02394 -0.06252 0.04898 6 1PX -0.19490 0.18868 -0.07550 0.00130 -0.04471 7 1PY 0.11154 0.14498 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52 1PX -0.00129 -0.07192 0.34733 -0.00047 -0.02173 53 1PY 0.00123 0.61703 -0.09954 0.01539 -0.02444 54 1PZ 0.00747 -0.04876 0.24846 -0.00691 -0.02772 55 22 H 1S 0.00999 0.07482 0.10065 0.00043 -0.01312 56 23 H 1S -0.01713 0.04136 0.12134 -0.00683 0.00118 41 42 43 44 45 V V V V V Eigenvalues -- 0.17375 0.18489 0.18558 0.18863 0.19229 1 1 O 1S 0.00346 -0.03168 0.00010 0.00485 -0.00083 2 1PX -0.00855 0.06209 -0.00978 -0.01913 -0.05400 3 1PY -0.00259 -0.00944 -0.00289 -0.00329 -0.00107 4 1PZ -0.01474 0.03789 -0.00730 -0.01104 0.05935 5 2 C 1S -0.02085 -0.00670 0.01456 -0.02869 -0.00124 6 1PX 0.03499 0.05095 0.00067 0.00138 -0.00073 7 1PY 0.03480 -0.00072 0.02680 -0.02707 -0.00132 8 1PZ -0.00114 0.04674 -0.00867 -0.00786 -0.01514 9 3 H 1S 0.00715 0.05447 -0.03293 0.02267 -0.00861 10 4 C 1S 0.02085 -0.00669 -0.01455 -0.02868 -0.00125 11 1PX -0.03498 0.05095 -0.00065 0.00138 -0.00072 12 1PY 0.03480 0.00068 0.02678 0.02708 0.00130 13 1PZ 0.00116 0.04674 0.00869 -0.00785 -0.01513 14 5 H 1S 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0.00247 -0.13147 0.03092 -0.00036 54 1PZ 0.23765 0.03905 0.08901 0.30902 0.01228 55 22 H 1S 0.03529 0.04552 0.08713 0.38974 0.01291 56 23 H 1S 0.08188 -0.03097 -0.03106 -0.31000 -0.00605 46 47 48 49 50 V V V V V Eigenvalues -- 0.19976 0.20750 0.20836 0.21216 0.21798 1 1 O 1S -0.00106 -0.00316 -0.02488 0.00694 -0.00071 2 1PX 0.01359 -0.06046 0.00373 -0.00706 0.02363 3 1PY 0.00960 -0.04922 -0.05657 0.01277 0.01499 4 1PZ 0.02198 -0.05380 -0.02794 0.00866 0.01385 5 2 C 1S 0.06863 -0.28781 0.10594 -0.02801 0.08289 6 1PX 0.00139 0.06306 -0.11913 0.01805 -0.01285 7 1PY 0.06523 -0.26456 0.33953 -0.07808 0.08404 8 1PZ -0.05053 0.17386 -0.28461 0.09613 -0.04702 9 3 H 1S -0.11093 0.47976 -0.46602 0.13024 -0.14708 10 4 C 1S 0.06861 -0.28732 -0.10714 0.02812 0.08286 11 1PX 0.00138 0.06262 0.11944 -0.01809 -0.01283 12 1PY -0.06521 0.26314 0.34057 -0.07816 -0.08398 13 1PZ -0.05049 0.17264 0.28539 -0.09619 -0.04699 14 5 H 1S -0.11088 0.47776 0.46801 -0.13041 -0.14700 15 6 O 1S -0.00106 -0.00327 0.02486 -0.00694 -0.00071 16 1PX 0.01359 -0.06043 -0.00399 0.00708 0.02363 17 1PY -0.00961 0.04947 -0.05636 0.01275 -0.01501 18 1PZ 0.02199 -0.05391 0.02771 -0.00864 0.01385 19 7 C 1S -0.03179 0.07609 0.00015 -0.00001 -0.01211 20 1PX 0.00825 -0.01286 -0.00004 0.00000 0.00098 21 1PY 0.00000 0.00014 -0.06355 0.01199 -0.00001 22 1PZ -0.01526 -0.02998 -0.00007 0.00001 0.02883 23 8 H 1S 0.03524 -0.02380 -0.00005 0.00000 -0.02315 24 9 H 1S 0.00809 -0.04003 -0.00008 0.00001 0.01182 25 10 C 1S -0.14075 -0.05444 0.01954 0.25220 -0.15006 26 1PX 0.15551 0.01381 0.01509 -0.00733 -0.04160 27 1PY -0.09677 -0.02434 -0.07290 -0.08709 -0.08128 28 1PZ 0.34754 0.05016 0.00768 -0.10963 -0.09646 29 11 H 1S -0.18087 0.01230 0.00945 -0.08149 0.23754 30 12 C 1S 0.31188 0.02396 0.00992 -0.18439 -0.16774 31 1PX 0.00162 -0.01488 -0.00134 -0.07847 -0.06441 32 1PY -0.18278 -0.11984 -0.00014 0.00073 -0.27503 33 1PZ 0.23134 0.02661 0.04122 -0.06893 0.05508 34 13 H 1S -0.04461 0.08732 0.00993 0.14775 0.38169 35 14 C 1S -0.14064 -0.05439 -0.01976 -0.25223 -0.15035 36 1PX 0.15555 0.01388 -0.01505 0.00733 -0.04157 37 1PY 0.09680 0.02466 -0.07280 -0.08709 0.08142 38 1PZ 0.34751 0.05020 -0.00752 0.10965 -0.09634 39 15 H 1S -0.18088 0.01237 -0.00938 0.08148 0.23774 40 16 C 1S 0.31183 0.02404 -0.00985 0.18438 -0.16742 41 1PX 0.00164 -0.01487 0.00127 0.07849 -0.06435 42 1PY 0.18277 0.11983 0.00036 0.00079 0.27495 43 1PZ 0.23132 0.02682 -0.04112 0.06896 0.05533 44 17 H 1S -0.04453 0.08733 -0.00955 -0.14768 0.38141 45 18 C 1S -0.06470 -0.10289 0.05636 0.07716 -0.17676 46 1PX 0.03227 0.05423 0.05792 0.19824 0.10689 47 1PY -0.03038 -0.04888 0.01398 0.02280 -0.07125 48 1PZ -0.19370 -0.05591 -0.12621 -0.30432 0.01519 49 19 H 1S -0.11465 0.00146 -0.14005 -0.35363 0.13563 50 20 H 1S 0.15589 0.14836 0.05154 0.21460 0.20162 51 21 C 1S -0.06471 -0.10268 -0.05680 -0.07716 -0.17689 52 1PX 0.03226 0.05441 -0.05769 -0.19825 0.10715 53 1PY 0.03039 0.04883 0.01418 0.02278 0.07126 54 1PZ -0.19368 -0.05632 0.12601 0.30432 0.01489 55 22 H 1S -0.11464 0.00100 0.14009 0.35365 0.13545 56 23 H 1S 0.15587 0.14850 -0.05092 -0.21462 0.20202 51 52 53 54 55 V V V V V Eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23953 1 1 O 1S 0.00405 0.00142 -0.00121 0.00010 0.00158 2 1PX 0.00109 -0.00411 -0.00379 0.00609 -0.00542 3 1PY 0.00844 0.00189 -0.00330 0.00526 -0.00099 4 1PZ 0.00069 -0.00572 -0.00625 -0.00135 -0.00657 5 2 C 1S -0.02086 -0.01838 0.02273 -0.00306 -0.01988 6 1PX 0.02972 -0.00658 -0.00788 0.01242 -0.00023 7 1PY -0.04298 -0.01629 0.03875 -0.02333 -0.01862 8 1PZ 0.03073 0.00899 -0.02844 0.00086 0.00408 9 3 H 1S 0.07040 0.03486 -0.07025 0.02590 0.03604 10 4 C 1S 0.02097 -0.01837 -0.02274 0.00304 -0.01988 11 1PX -0.02974 -0.00657 0.00789 -0.01243 -0.00022 12 1PY -0.04308 0.01631 0.03876 -0.02331 0.01865 13 1PZ -0.03080 0.00900 0.02845 -0.00086 0.00410 14 5 H 1S -0.07060 0.03488 0.07027 -0.02588 0.03607 15 6 O 1S -0.00405 0.00142 0.00121 -0.00010 0.00158 16 1PX -0.00106 -0.00411 0.00379 -0.00609 -0.00542 17 1PY 0.00842 -0.00189 -0.00330 0.00527 0.00099 18 1PZ -0.00067 -0.00572 0.00625 0.00134 -0.00657 19 7 C 1S -0.00001 -0.00031 0.00000 0.00001 0.01391 20 1PX 0.00000 0.00087 0.00000 0.00000 -0.00217 21 1PY 0.00871 0.00000 -0.00804 0.00700 0.00000 22 1PZ 0.00002 -0.00203 0.00000 0.00001 0.01400 23 8 H 1S -0.00001 0.00439 0.00000 -0.00001 -0.02795 24 9 H 1S 0.00001 -0.00031 0.00000 0.00000 -0.00188 25 10 C 1S -0.30081 0.02668 0.21101 0.27885 -0.31055 26 1PX 0.02911 0.02400 0.00494 0.08586 -0.08609 27 1PY -0.04573 0.04495 -0.02852 -0.18336 -0.25023 28 1PZ 0.12385 0.06974 -0.07191 0.17015 -0.10010 29 11 H 1S 0.16407 -0.10094 -0.09621 -0.25874 0.41080 30 12 C 1S 0.28297 -0.16817 -0.06244 0.20133 0.11941 31 1PX 0.03028 0.03764 -0.07968 0.03112 0.11787 32 1PY 0.01495 -0.23363 0.07723 0.28179 0.07681 33 1PZ 0.17191 0.07483 -0.13976 -0.02041 0.18157 34 13 H 1S -0.21865 0.32324 -0.02741 -0.35929 -0.14029 35 14 C 1S 0.30065 0.02681 -0.21100 -0.27907 -0.31037 36 1PX -0.02920 0.02403 -0.00492 -0.08595 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0.00000 0.87073 50 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.85782 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.08631 52 1PX 0.00000 1.07750 53 1PY 0.00000 0.00000 1.00092 54 1PZ 0.00000 0.00000 0.00000 1.09981 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87074 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.85782 Gross orbital populations: 1 1 1 O 1S 1.85724 2 1PX 1.45282 3 1PY 1.40152 4 1PZ 1.71429 5 2 C 1S 1.12965 6 1PX 0.88918 7 1PY 0.97599 8 1PZ 0.99902 9 3 H 1S 0.82534 10 4 C 1S 1.12965 11 1PX 0.88920 12 1PY 0.97597 13 1PZ 0.99904 14 5 H 1S 0.82533 15 6 O 1S 1.85724 16 1PX 1.45281 17 1PY 1.40148 18 1PZ 1.71436 19 7 C 1S 1.12671 20 1PX 0.96818 21 1PY 0.68783 22 1PZ 1.00384 23 8 H 1S 0.87367 24 9 H 1S 0.87191 25 10 C 1S 1.10352 26 1PX 1.05084 27 1PY 1.00039 28 1PZ 1.01974 29 11 H 1S 0.85669 30 12 C 1S 1.12079 31 1PX 0.95946 32 1PY 1.04872 33 1PZ 0.96765 34 13 H 1S 0.86794 35 14 C 1S 1.10352 36 1PX 1.05080 37 1PY 1.00040 38 1PZ 1.01973 39 15 H 1S 0.85669 40 16 C 1S 1.12078 41 1PX 0.95950 42 1PY 1.04873 43 1PZ 0.96768 44 17 H 1S 0.86794 45 18 C 1S 1.08632 46 1PX 1.07749 47 1PY 1.00094 48 1PZ 1.09981 49 19 H 1S 0.87073 50 20 H 1S 0.85782 51 21 C 1S 1.08631 52 1PX 1.07750 53 1PY 1.00092 54 1PZ 1.09981 55 22 H 1S 0.87074 56 23 H 1S 0.85782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.425871 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993849 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.825337 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.993864 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.825331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.425899 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.786553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873671 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871907 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.174492 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856686 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.096624 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.867941 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.174439 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.856690 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.096683 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.867938 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.264562 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870735 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857823 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.264547 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.870735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857823 Mulliken charges: 1 1 O -0.425871 2 C 0.006151 3 H 0.174663 4 C 0.006136 5 H 0.174669 6 O -0.425899 7 C 0.213447 8 H 0.126329 9 H 0.128093 10 C -0.174492 11 H 0.143314 12 C -0.096624 13 H 0.132059 14 C -0.174439 15 H 0.143310 16 C -0.096683 17 H 0.132062 18 C -0.264562 19 H 0.129265 20 H 0.142177 21 C -0.264547 22 H 0.129265 23 H 0.142177 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.425871 2 C 0.180814 4 C 0.180805 6 O -0.425899 7 C 0.467870 10 C -0.031177 12 C 0.035434 14 C -0.031129 16 C 0.035379 18 C 0.006880 21 C 0.006895 APT charges: 1 1 O -0.592472 2 C 0.147537 3 H 0.159961 4 C 0.147678 5 H 0.159927 6 O -0.592413 7 C 0.387577 8 H 0.060218 9 H 0.104243 10 C -0.220621 11 H 0.156516 12 C -0.033786 13 H 0.123994 14 C -0.220474 15 H 0.156502 16 C -0.033870 17 H 0.123976 18 C -0.275285 19 H 0.120274 20 H 0.137789 21 C -0.275281 22 H 0.120277 23 H 0.137790 Sum of APT charges = 0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.592472 2 C 0.307498 4 C 0.307605 6 O -0.592413 7 C 0.552039 10 C -0.064105 12 C 0.090207 14 C -0.063972 16 C 0.090105 18 C -0.017222 21 C -0.017214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1531 Y= 0.0001 Z= -0.8206 Tot= 1.4153 N-N= 3.821424725143D+02 E-N=-6.880775576336D+02 KE=-3.752893438744D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165559 -1.023687 2 O -1.086770 -1.118408 3 O -1.057413 -0.868342 4 O -0.964275 -0.969584 5 O -0.953677 -0.967507 6 O -0.944924 -0.984036 7 O -0.867809 -0.803183 8 O -0.801064 -0.735987 9 O -0.787714 -0.817665 10 O -0.765502 -0.794924 11 O -0.658265 -0.633346 12 O -0.634237 -0.606773 13 O -0.621553 -0.602756 14 O -0.602479 -0.640963 15 O -0.583668 -0.555582 16 O -0.567803 -0.543463 17 O -0.552644 -0.507349 18 O -0.528803 -0.499503 19 O -0.502935 -0.527590 20 O -0.499281 -0.493967 21 O -0.493850 -0.487834 22 O -0.486206 -0.342741 23 O -0.463797 -0.415802 24 O -0.461721 -0.470803 25 O -0.443937 -0.403960 26 O -0.429386 -0.448086 27 O -0.423914 -0.445389 28 O -0.388788 -0.382047 29 O -0.308448 -0.370854 30 O -0.298958 -0.302334 31 V 0.016332 -0.300417 32 V 0.017875 -0.285190 33 V 0.061144 -0.190747 34 V 0.083465 -0.151133 35 V 0.089345 -0.257392 36 V 0.113458 -0.133736 37 V 0.143966 -0.214546 38 V 0.148815 -0.227471 39 V 0.162430 -0.159825 40 V 0.168109 -0.154127 41 V 0.173745 -0.219011 42 V 0.184888 -0.270748 43 V 0.185582 -0.196647 44 V 0.188631 -0.267242 45 V 0.192294 -0.245692 46 V 0.199764 -0.226004 47 V 0.207497 -0.259820 48 V 0.208363 -0.240236 49 V 0.212163 -0.257048 50 V 0.217985 -0.270277 51 V 0.219141 -0.261650 52 V 0.227083 -0.263245 53 V 0.230033 -0.261825 54 V 0.236029 -0.243493 55 V 0.239533 -0.246724 56 V 0.241073 -0.215539 Total kinetic energy from orbitals=-3.752893438744D+01 Exact polarizability: 83.331 0.001 86.558 -2.900 0.003 76.887 Approx polarizability: 57.130 0.001 83.072 -0.864 0.004 68.596 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 --- -936.0727 -2.1964 -1.3541 -0.0138 0.0419 0.7151 Low frequencies --- 2.6963 77.0906 127.1787 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3976831 6.6540624 9.7256427 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 -- -936.0727 77.0906 127.1787 Red. masses -- 6.6534 3.9374 4.6145 Frc consts -- 3.4349 0.0138 0.0440 IR Inten -- 0.6479 0.0855 0.2473 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.01 0.03 0.06 0.16 -0.01 0.06 -0.11 2 6 0.24 -0.13 -0.22 -0.05 -0.07 -0.05 -0.04 0.12 0.08 3 1 -0.28 0.13 0.30 -0.08 -0.18 -0.15 0.16 0.12 -0.03 4 6 0.24 0.13 -0.22 0.05 -0.07 0.05 0.04 0.12 -0.08 5 1 -0.28 -0.13 0.30 0.08 -0.18 0.15 -0.16 0.12 0.03 6 8 0.00 0.01 0.01 -0.03 0.06 -0.16 0.01 0.06 0.11 7 6 0.02 0.00 0.01 0.00 0.17 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.01 0.00 0.30 0.00 0.00 -0.11 0.00 9 1 0.02 0.00 0.01 0.00 0.15 0.00 0.00 0.04 0.00 10 6 -0.03 0.11 -0.06 0.09 -0.12 0.01 0.05 -0.04 -0.05 11 1 0.20 -0.05 -0.08 0.16 -0.19 0.01 0.05 -0.01 -0.08 12 6 -0.23 0.07 0.24 0.16 -0.06 0.01 0.20 -0.10 -0.16 13 1 -0.03 0.02 0.00 0.26 -0.07 0.04 0.18 -0.09 -0.14 14 6 -0.03 -0.11 -0.06 -0.09 -0.12 -0.01 -0.05 -0.04 0.05 15 1 0.20 0.05 -0.08 -0.16 -0.19 -0.01 -0.05 -0.01 0.08 16 6 -0.23 -0.07 0.24 -0.16 -0.06 -0.01 -0.20 -0.10 0.16 17 1 -0.03 -0.02 0.00 -0.26 -0.07 -0.04 -0.18 -0.09 0.14 18 6 0.01 0.00 0.00 0.03 0.08 0.08 0.13 -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 -- 158.6322 182.4383 203.9629 Red. masses -- 2.9484 2.2856 3.5202 Frc consts -- 0.0437 0.0448 0.0863 IR Inten -- 3.2266 0.0946 7.7980 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.01 0.00 -0.07 0.02 0.10 -0.10 -0.01 0.19 2 6 -0.01 0.00 0.09 0.04 0.02 -0.03 0.02 0.00 0.00 3 1 -0.04 0.00 0.10 -0.02 0.04 0.01 0.08 0.00 -0.02 4 6 -0.01 0.00 0.09 -0.04 0.02 0.03 0.02 0.00 0.00 5 1 -0.04 0.00 0.10 0.02 0.04 -0.01 0.08 0.00 -0.02 6 8 0.05 0.01 0.00 0.07 0.02 -0.10 -0.10 0.01 0.19 7 6 0.22 0.00 -0.21 0.00 0.03 0.00 0.11 0.00 -0.08 8 1 0.56 0.00 -0.16 0.00 0.13 0.00 0.52 0.00 -0.02 9 1 0.12 0.00 -0.54 0.00 -0.06 0.00 -0.01 0.00 -0.47 10 6 -0.14 0.00 0.06 -0.05 -0.07 0.04 0.13 0.00 -0.12 11 1 -0.20 0.00 0.10 -0.12 -0.09 0.09 0.25 0.00 -0.19 12 6 -0.05 0.00 0.03 -0.05 -0.01 0.08 -0.01 0.00 -0.07 13 1 -0.05 0.00 0.05 -0.07 0.00 0.15 -0.04 0.01 -0.09 14 6 -0.14 0.00 0.06 0.05 -0.07 -0.04 0.13 0.00 -0.12 15 1 -0.20 0.00 0.10 0.12 -0.09 -0.09 0.25 0.00 -0.19 16 6 -0.05 0.00 0.03 0.05 -0.01 -0.08 -0.01 0.00 -0.07 17 1 -0.05 0.00 0.05 0.07 0.00 -0.15 -0.04 -0.01 -0.09 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 -- 224.7433 256.3766 359.3508 Red. masses -- 4.4997 4.4626 2.9002 Frc consts -- 0.1339 0.1728 0.2207 IR Inten -- 0.0084 6.4259 2.7745 Atom AN X Y Z X Y Z X Y Z 1 8 0.24 -0.02 -0.12 0.19 0.01 -0.06 0.03 0.01 -0.04 2 6 -0.07 -0.17 -0.01 0.08 0.00 0.09 -0.10 0.01 0.15 3 1 -0.13 -0.24 -0.05 0.06 -0.01 0.09 -0.12 -0.01 0.14 4 6 0.07 -0.17 0.01 0.08 0.00 0.09 -0.10 -0.01 0.15 5 1 0.13 -0.24 0.05 0.06 0.01 0.09 -0.12 0.01 0.14 6 8 -0.24 -0.02 0.12 0.20 -0.01 -0.06 0.03 -0.01 -0.04 7 6 0.00 0.06 0.00 0.10 0.00 0.09 -0.01 0.00 0.02 8 1 0.00 -0.07 0.00 -0.11 0.00 0.06 -0.08 0.00 0.01 9 1 0.00 0.30 0.00 0.16 0.00 0.29 0.02 0.00 0.10 10 6 -0.02 0.00 0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 11 1 -0.05 -0.01 0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 12 6 -0.01 0.04 0.04 -0.08 -0.01 -0.08 -0.11 0.02 0.06 13 1 0.06 0.04 0.06 -0.08 -0.01 -0.12 -0.27 0.05 0.14 14 6 0.02 0.00 -0.02 -0.04 0.00 -0.09 0.15 0.00 -0.05 15 1 0.05 -0.01 -0.05 0.01 0.00 -0.12 0.32 0.00 -0.15 16 6 0.01 0.04 -0.04 -0.08 0.01 -0.08 -0.11 -0.02 0.06 17 1 -0.06 0.04 -0.06 -0.08 0.01 -0.12 -0.27 -0.05 0.14 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 -- 456.2419 527.1906 534.9985 Red. masses -- 2.5009 5.0119 4.4476 Frc consts -- 0.3067 0.8207 0.7500 IR Inten -- 0.5440 1.2061 1.6750 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 -0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 2 6 0.09 0.01 -0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 3 1 0.02 0.03 -0.01 0.14 -0.05 -0.16 -0.28 0.05 0.29 4 6 -0.09 0.01 0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 5 1 -0.02 0.03 0.01 -0.14 -0.05 0.16 0.28 0.05 -0.29 6 8 -0.02 0.02 0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 10 6 0.19 -0.02 -0.08 0.02 0.14 0.17 0.13 0.11 0.06 11 1 0.56 -0.08 -0.25 -0.12 0.04 0.30 0.28 0.02 0.01 12 6 -0.07 0.02 0.05 0.11 0.03 0.10 0.00 0.05 0.08 13 1 -0.07 0.01 0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 14 6 -0.19 -0.02 0.08 -0.02 0.14 -0.17 -0.13 0.11 -0.06 15 1 -0.56 -0.08 0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 16 6 0.07 0.02 -0.05 -0.11 0.03 -0.10 0.00 0.05 -0.08 17 1 0.07 0.01 -0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 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 -- 569.9063 695.6799 769.0884 Red. masses -- 5.8598 6.8218 1.2592 Frc consts -- 1.1213 1.9452 0.4388 IR Inten -- 3.3529 0.4104 16.2962 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 0.00 0.37 0.00 -0.01 0.01 0.00 2 6 -0.06 0.00 0.09 -0.14 -0.03 -0.13 -0.01 -0.02 0.02 3 1 -0.12 -0.02 0.10 0.16 0.32 0.08 -0.20 0.07 0.20 4 6 -0.06 0.00 0.09 -0.14 0.03 -0.13 -0.01 0.02 0.02 5 1 -0.12 0.02 0.10 0.16 -0.32 0.08 -0.20 -0.07 0.20 6 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 -0.01 -0.01 0.00 7 6 -0.01 0.00 -0.01 0.22 0.00 0.18 0.00 0.00 0.00 8 1 -0.02 0.00 -0.01 0.43 0.00 0.22 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.22 0.00 0.12 0.00 0.00 0.00 10 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 0.01 0.01 11 1 -0.10 -0.19 -0.05 -0.03 -0.01 0.02 0.08 0.02 -0.04 12 6 0.04 0.34 -0.02 0.00 0.02 0.01 0.00 -0.04 0.00 13 1 0.03 0.33 0.03 -0.04 0.03 0.05 0.05 -0.04 -0.02 14 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 0.01 15 1 -0.10 0.19 -0.05 -0.03 0.01 0.02 0.08 -0.02 -0.04 16 6 0.04 -0.34 -0.02 0.00 -0.02 0.01 0.00 0.04 0.00 17 1 0.03 -0.33 0.03 -0.04 -0.03 0.05 0.05 0.04 -0.02 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 0.03 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 -- 778.1701 788.7038 824.0741 Red. masses -- 5.5396 1.1473 2.2540 Frc consts -- 1.9764 0.4205 0.9018 IR Inten -- 1.1545 50.1475 16.0530 Atom AN X Y Z X Y Z X Y Z 1 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 2 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 3 1 -0.16 0.26 -0.13 -0.11 0.01 0.10 -0.26 0.10 0.36 4 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 5 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 6 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 7 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 9 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 10 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 11 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 12 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 13 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 14 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 15 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 16 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 17 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 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 -- 860.8086 862.1391 931.7679 Red. masses -- 1.3660 1.1625 1.6622 Frc consts -- 0.5964 0.5091 0.8502 IR Inten -- 18.4795 13.9837 1.7921 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.06 -0.01 0.02 0.00 -0.02 0.01 0.01 -0.02 -0.01 3 1 0.39 -0.25 -0.42 -0.36 0.17 0.37 0.04 -0.01 -0.02 4 6 0.06 -0.01 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.01 5 1 -0.41 -0.26 0.44 -0.34 -0.15 0.35 -0.04 -0.01 0.02 6 8 0.03 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 7 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 6 -0.01 -0.04 -0.04 0.05 0.01 -0.03 0.11 0.04 0.03 11 1 -0.02 -0.05 -0.02 -0.35 0.05 0.15 -0.26 0.07 0.21 12 6 -0.01 0.07 0.01 0.03 -0.02 -0.02 0.01 -0.08 -0.01 13 1 -0.18 0.11 0.14 0.10 -0.04 -0.11 -0.48 0.03 0.27 14 6 0.01 -0.04 0.04 0.05 -0.01 -0.04 -0.11 0.04 -0.03 15 1 0.01 -0.06 0.02 -0.35 -0.05 0.15 0.26 0.07 -0.21 16 6 0.01 0.07 -0.01 0.03 0.02 -0.02 -0.01 -0.08 0.01 17 1 0.18 0.11 -0.14 0.09 0.04 -0.10 0.49 0.03 -0.27 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 -0.02 -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 -- 945.5572 958.4793 970.0180 Red. masses -- 1.4368 1.4857 2.0522 Frc consts -- 0.7569 0.8042 1.1377 IR Inten -- 0.0782 0.0000 56.5010 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.12 0.00 2 6 -0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 -0.01 -0.02 3 1 0.12 -0.17 -0.20 -0.02 -0.01 -0.01 -0.39 -0.30 -0.14 4 6 -0.01 0.01 0.02 0.01 0.01 0.00 0.04 -0.01 0.02 5 1 0.12 0.17 -0.20 0.02 -0.01 0.01 0.39 -0.30 0.14 6 8 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.12 0.00 7 6 0.02 0.00 0.01 0.00 -0.02 0.00 0.00 -0.22 0.00 8 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.04 0.00 9 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.63 0.00 10 6 0.06 0.01 0.01 0.10 -0.02 -0.06 0.00 0.00 0.01 11 1 -0.24 0.01 0.18 -0.50 0.01 0.25 0.01 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 1 0.46 -0.05 -0.22 0.22 -0.02 -0.16 -0.03 0.01 0.03 14 6 0.07 -0.01 0.01 -0.10 -0.02 0.06 0.00 0.00 -0.01 15 1 -0.24 -0.01 0.18 0.50 0.01 -0.25 -0.01 0.00 0.00 16 6 -0.03 -0.06 0.05 0.00 0.04 -0.01 0.00 0.00 0.00 17 1 0.46 0.05 -0.22 -0.22 -0.02 0.16 0.03 0.01 -0.03 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 -- 992.4000 997.4099 1006.3337 Red. masses -- 1.4932 2.3955 1.6743 Frc consts -- 0.8664 1.4041 0.9990 IR Inten -- 0.7627 4.0081 0.6898 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 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 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 4 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 5 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 6 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 7 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 8 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 9 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 10 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.01 -0.03 11 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.02 0.18 -0.17 12 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 13 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 14 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 15 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 16 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 17 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 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 -- 1036.7768 1043.7127 1049.4004 Red. masses -- 1.1221 1.7907 2.1144 Frc consts -- 0.7107 1.1493 1.3719 IR Inten -- 4.8405 35.4824 12.8412 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 0.02 0.01 0.03 2 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 0.02 0.04 3 1 0.17 0.09 0.04 -0.41 -0.42 -0.22 0.11 -0.04 -0.08 4 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 0.02 -0.04 5 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 -0.11 -0.04 0.08 6 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 -0.02 0.01 -0.03 7 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 -0.05 0.00 8 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 -0.10 0.00 9 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 0.14 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.01 -0.06 11 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 -0.19 0.29 -0.13 12 6 -0.01 0.00 0.00 0.03 0.00 0.00 -0.13 -0.08 0.03 13 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 0.14 -0.12 -0.19 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.06 15 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.19 0.29 0.13 16 6 0.01 0.00 0.00 0.03 0.00 0.00 0.13 -0.08 -0.03 17 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 -0.14 -0.12 0.19 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 -- 1064.7002 1091.6349 1111.7162 Red. masses -- 3.9909 2.7108 1.7736 Frc consts -- 2.6655 1.9033 1.2915 IR Inten -- 0.2480 21.4463 15.6241 Atom AN X Y Z X Y Z X Y Z 1 8 0.13 0.05 0.11 -0.06 0.14 -0.02 0.03 -0.05 0.01 2 6 0.18 0.02 0.18 0.13 -0.03 0.11 -0.06 0.01 -0.04 3 1 0.38 -0.09 -0.09 -0.04 -0.34 -0.11 0.09 0.13 0.01 4 6 -0.18 0.02 -0.18 0.13 0.03 0.11 -0.06 -0.01 -0.04 5 1 -0.38 -0.09 0.09 -0.04 0.34 -0.11 0.09 -0.13 0.01 6 8 -0.13 0.05 -0.11 -0.06 -0.14 -0.02 0.03 0.05 0.01 7 6 0.00 -0.21 0.00 -0.10 0.00 -0.10 0.02 0.00 0.02 8 1 0.00 -0.03 0.00 -0.22 0.00 -0.10 0.07 0.00 0.03 9 1 0.00 0.56 0.00 -0.09 0.00 -0.10 0.02 0.00 0.03 10 6 -0.01 0.00 0.03 0.00 0.03 0.02 0.02 0.07 0.08 11 1 0.08 -0.14 0.08 0.04 -0.01 0.03 0.07 0.02 0.08 12 6 0.04 0.02 -0.01 0.03 0.01 0.01 0.01 0.08 0.01 13 1 -0.06 0.03 0.02 -0.13 0.03 -0.02 -0.15 0.06 -0.37 14 6 0.01 0.00 -0.03 0.00 -0.03 0.02 0.02 -0.07 0.08 15 1 -0.08 -0.14 -0.08 0.04 0.01 0.03 0.07 -0.02 0.08 16 6 -0.04 0.02 0.01 0.03 -0.01 0.01 0.01 -0.08 0.01 17 1 0.06 0.03 -0.02 -0.13 -0.03 -0.02 -0.15 -0.06 -0.37 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 -0.07 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 -- 1140.7018 1141.6786 1167.4085 Red. masses -- 1.3701 1.1135 2.5701 Frc consts -- 1.0504 0.8551 2.0637 IR Inten -- 4.6109 1.6782 184.5222 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.14 0.04 0.11 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.07 3 1 0.15 0.06 -0.03 0.01 -0.01 -0.02 -0.47 -0.38 -0.22 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.07 5 1 0.15 -0.06 -0.03 -0.01 -0.01 0.02 -0.47 0.38 -0.22 6 8 0.01 0.02 0.00 0.00 0.00 0.00 0.14 -0.04 0.11 7 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 -0.10 8 1 0.03 0.00 0.01 0.00 0.01 0.00 0.07 0.00 -0.04 9 1 0.01 0.00 0.01 0.00 0.01 0.00 -0.03 0.00 0.07 10 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 11 1 -0.08 0.11 -0.09 0.00 -0.01 0.01 -0.01 -0.06 0.03 12 6 -0.07 -0.05 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.01 13 1 0.25 -0.06 0.26 -0.05 -0.01 -0.08 0.06 -0.01 0.07 14 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 0.02 -0.01 15 1 -0.08 -0.11 -0.09 0.00 -0.01 -0.01 -0.01 0.06 0.03 16 6 -0.07 0.05 0.02 0.02 0.00 -0.01 -0.01 0.01 0.01 17 1 0.25 0.06 0.26 0.05 -0.01 0.08 0.06 0.01 0.07 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 -- 1173.5350 1190.3328 1192.2818 Red. masses -- 1.2154 1.0331 1.3284 Frc consts -- 0.9862 0.8624 1.1126 IR Inten -- 4.0109 0.0072 3.4712 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 0.00 0.01 0.00 0.03 0.05 0.03 2 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.06 -0.04 3 1 -0.07 -0.03 0.00 0.06 0.03 0.01 0.37 0.39 0.20 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 -0.06 0.04 5 1 -0.07 0.03 0.00 -0.06 0.03 -0.01 -0.37 0.39 -0.20 6 8 0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.05 -0.03 7 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 8 1 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.42 0.00 9 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.35 0.00 10 6 0.00 0.04 0.05 0.01 0.01 0.00 0.00 0.00 0.00 11 1 -0.07 0.61 -0.30 -0.05 0.31 -0.16 0.01 -0.06 0.03 12 6 0.00 0.03 -0.03 0.01 -0.01 0.02 0.00 0.01 0.00 13 1 -0.04 0.04 -0.02 0.30 0.00 0.49 -0.03 0.01 -0.05 14 6 0.00 -0.04 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 15 1 -0.07 -0.61 -0.30 0.05 0.31 0.16 -0.01 -0.06 -0.03 16 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 0.01 0.00 17 1 -0.04 -0.04 -0.02 -0.30 0.00 -0.49 0.03 0.01 0.05 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 -- 1201.4203 1269.9942 1276.9409 Red. masses -- 1.1078 1.1119 1.5422 Frc consts -- 0.9421 1.0567 1.4816 IR Inten -- 1.8915 15.8606 4.4163 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 0.00 -0.03 -0.02 -0.01 0.00 -0.04 -0.01 0.00 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.00 -0.03 0.02 -0.01 0.00 -0.04 0.01 0.00 6 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 9 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 10 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 12 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.03 -0.02 13 1 -0.19 -0.01 -0.24 -0.04 -0.01 -0.06 -0.18 -0.02 -0.20 14 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 16 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.02 0.03 -0.02 17 1 -0.19 0.01 -0.24 0.04 -0.01 0.06 -0.18 0.02 -0.20 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 0.27 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 -- 1285.3374 1287.3926 1301.8273 Red. masses -- 1.4479 1.1222 1.5249 Frc consts -- 1.4094 1.0959 1.5226 IR Inten -- 39.2331 2.5225 9.8446 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.05 -0.03 0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 0.05 0.04 3 1 0.01 0.00 -0.01 0.04 0.02 0.02 -0.11 -0.13 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 0.05 -0.04 5 1 0.01 0.00 -0.01 0.04 -0.02 0.02 0.10 -0.13 0.08 6 8 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.05 -0.03 -0.03 7 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.13 0.00 8 1 -0.01 0.00 0.00 0.71 0.00 0.07 0.00 -0.58 0.00 9 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 -0.60 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 11 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 -0.03 0.19 -0.11 12 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.01 0.03 13 1 0.15 0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 15 1 -0.02 -0.13 -0.08 -0.01 -0.02 -0.01 0.03 0.19 0.11 16 6 0.03 -0.03 0.02 0.00 0.00 0.00 -0.03 0.01 -0.03 17 1 0.15 -0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 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 -- 1305.4169 1345.4646 1394.4901 Red. masses -- 1.3635 1.8488 4.6166 Frc consts -- 1.3690 1.9719 5.2894 IR Inten -- 2.3054 17.2344 35.6964 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.02 0.03 0.00 2 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.09 0.30 -0.03 3 1 0.06 0.07 0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 4 6 0.03 -0.02 0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 5 1 -0.06 0.07 -0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 6 8 0.02 0.02 0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 7 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 8 1 0.00 0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 9 1 0.00 0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 10 6 0.01 -0.06 0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 11 1 -0.06 0.40 -0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 12 6 0.05 0.02 0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 13 1 -0.20 0.01 -0.31 -0.03 -0.03 0.00 0.09 0.01 -0.22 14 6 -0.01 -0.06 -0.03 0.00 0.03 0.01 0.03 0.18 0.07 15 1 0.06 0.40 0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 16 6 -0.05 0.02 -0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 17 1 0.20 0.01 0.31 0.03 -0.03 0.00 0.09 -0.01 -0.22 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 -- 1441.5962 1557.3889 1607.2885 Red. masses -- 3.4397 8.7817 7.9801 Frc consts -- 4.2118 12.5494 12.1463 IR Inten -- 1.2795 17.1280 5.9546 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.02 0.00 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 1 -0.04 0.00 0.01 -0.11 0.09 -0.22 -0.05 0.01 0.04 4 6 0.01 -0.01 0.00 -0.01 -0.36 0.02 -0.02 -0.01 0.00 5 1 -0.04 0.00 0.01 -0.11 -0.09 -0.22 0.05 0.01 -0.04 6 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.02 0.00 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 1 0.11 -0.20 0.29 -0.07 0.05 -0.02 0.03 0.32 -0.05 12 6 -0.12 0.02 -0.20 0.11 -0.13 0.19 -0.16 0.15 -0.33 13 1 0.23 0.06 0.38 0.05 -0.09 0.09 0.09 0.14 0.06 14 6 0.04 -0.21 0.09 -0.06 -0.34 -0.18 -0.12 -0.19 -0.33 15 1 0.11 0.20 0.29 -0.07 -0.05 -0.02 -0.03 0.32 0.05 16 6 -0.12 -0.02 -0.20 0.11 0.13 0.19 0.16 0.15 0.33 17 1 0.23 -0.06 0.38 0.05 0.09 0.09 -0.09 0.14 -0.06 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 -- 2653.2025 2661.2389 2675.5180 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4730 4.5697 4.5945 IR Inten -- 1.5035 25.0312 69.6845 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 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 0.00 0.00 0.00 0.00 0.01 0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.08 0.00 0.77 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 -0.17 55 56 57 A A A Frequencies -- 2699.4889 2737.0292 2738.5921 Red. masses -- 1.0403 1.0584 1.0651 Frc consts -- 4.4667 4.6713 4.7064 IR Inten -- 28.9498 1.0385 25.6410 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 0.02 -0.01 3 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 5 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.10 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.73 0.00 -0.23 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 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 12 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 13 1 0.00 0.00 0.00 0.05 0.32 -0.04 0.08 0.52 -0.05 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 15 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 16 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 17 1 0.00 0.00 0.00 -0.05 0.32 0.03 -0.07 0.51 0.05 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 0.07 -0.09 58 59 60 A A A Frequencies -- 2738.7381 2742.8068 2748.2275 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7458 4.7802 IR Inten -- 39.2921 9.6876 204.9163 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.01 -0.01 0.01 0.06 -0.13 0.13 0.21 -0.42 0.43 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.03 5 1 0.00 0.00 0.00 0.07 0.13 0.13 -0.21 -0.42 -0.43 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 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 1 0.00 0.00 0.00 -0.06 -0.08 -0.11 0.02 0.02 0.03 12 6 0.01 0.01 0.00 0.00 -0.05 0.01 0.00 0.02 0.00 13 1 -0.02 -0.16 0.02 0.09 0.63 -0.07 -0.04 -0.29 0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.06 0.08 -0.11 -0.02 0.02 -0.03 16 6 0.01 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.00 17 1 -0.03 0.18 0.02 0.09 -0.63 -0.07 0.04 -0.28 -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 -0.49 0.01 0.04 -0.12 0.00 -0.01 0.04 20 1 -0.39 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 -0.39 -0.14 0.16 -0.08 -0.03 0.04 -0.02 -0.01 0.01 61 62 63 A A A Frequencies -- 2754.8418 2758.5171 2769.1148 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8340 4.7975 4.8702 IR Inten -- 198.1241 65.8484 57.1357 Atom AN X Y Z X Y Z X Y Z 1 8 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 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 4 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 5 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 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 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.51 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 14 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 15 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 16 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 17 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 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 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 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 -- 923.915701668.818691815.08307 X 0.99938 0.00000 0.03514 Y 0.00000 1.00000 -0.00002 Z -0.03514 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): 1.95336 1.08145 0.99430 1 imaginary frequencies ignored. Zero-point vibrational energy 469022.8 (Joules/Mol) 112.09915 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.92 182.98 228.24 262.49 293.46 (Kelvin) 323.36 368.87 517.02 656.43 758.51 769.74 819.97 1000.93 1106.55 1119.61 1134.77 1185.66 1238.51 1240.42 1340.60 1360.44 1379.04 1395.64 1427.84 1435.05 1447.89 1491.69 1501.67 1509.85 1531.86 1570.62 1599.51 1641.21 1642.62 1679.64 1688.45 1712.62 1715.43 1728.57 1827.24 1837.23 1849.31 1852.27 1873.04 1878.20 1935.82 2006.36 2074.13 2240.73 2312.53 3817.36 3828.92 3849.47 3883.96 3937.97 3940.22 3940.43 3946.28 3954.08 3963.60 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= 0.137942 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 2.988 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 1.921 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 0.594 Vibration 11 0.890 1.173 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.525889D-66 -66.279106 -152.613281 Total V=0 0.776320D+16 15.890041 36.588171 Vib (Bot) 0.119124D-79 -79.924000 -184.031812 Vib (Bot) 1 0.267263D+01 0.426939 0.983064 Vib (Bot) 2 0.160411D+01 0.205233 0.472566 Vib (Bot) 3 0.127496D+01 0.105498 0.242918 Vib (Bot) 4 0.109999D+01 0.041390 0.095303 Vib (Bot) 5 0.976112D+00 -0.010500 -0.024178 Vib (Bot) 6 0.878366D+00 -0.056325 -0.129692 Vib (Bot) 7 0.758946D+00 -0.119789 -0.275825 Vib (Bot) 8 0.510281D+00 -0.292191 -0.672794 Vib (Bot) 9 0.373959D+00 -0.427176 -0.983609 Vib (Bot) 10 0.304154D+00 -0.516906 -1.190221 Vib (Bot) 11 0.297540D+00 -0.526455 -1.212208 Vib (Bot) 12 0.270079D+00 -0.568509 -1.309041 Vib (V=0) 0.175851D+03 2.245146 5.169640 Vib (V=0) 1 0.321900D+01 0.507721 1.169071 Vib (V=0) 2 0.218022D+01 0.338501 0.779428 Vib (V=0) 3 0.186950D+01 0.271726 0.625671 Vib (V=0) 4 0.170830D+01 0.232564 0.535497 Vib (V=0) 5 0.159672D+01 0.203229 0.467952 Vib (V=0) 6 0.151071D+01 0.179180 0.412577 Vib (V=0) 7 0.140884D+01 0.148863 0.342770 Vib (V=0) 8 0.121441D+01 0.084367 0.194261 Vib (V=0) 9 0.112438D+01 0.050912 0.117228 Vib (V=0) 10 0.108524D+01 0.035527 0.081804 Vib (V=0) 11 0.108183D+01 0.034160 0.078657 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598846D+06 5.777315 13.302760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004428 -0.000000120 0.000000712 2 6 0.000001626 -0.000023291 0.000002834 3 1 0.000005126 -0.000000344 0.000003495 4 6 0.000004169 0.000022257 0.000006508 5 1 0.000007430 0.000000463 0.000002211 6 8 0.000000483 0.000000790 -0.000001887 7 6 0.000000781 0.000000875 0.000002225 8 1 0.000000082 0.000000050 0.000000031 9 1 -0.000000066 -0.000000050 -0.000000056 10 6 -0.000008970 0.000020139 0.000009617 11 1 0.000001538 -0.000000178 0.000001123 12 6 0.000002504 -0.000006083 -0.000021083 13 1 0.000001703 -0.000000008 0.000001413 14 6 -0.000013662 -0.000023641 0.000016503 15 1 0.000002175 0.000000296 0.000001320 16 6 -0.000001232 0.000008223 -0.000028548 17 1 0.000002182 0.000001656 0.000001340 18 6 -0.000000391 -0.000000656 0.000003932 19 1 -0.000002653 0.000002136 0.000000310 20 1 -0.000000025 -0.000002155 -0.000001663 21 6 0.000003735 -0.000000088 0.000001931 22 1 -0.000003043 -0.000001684 0.000000856 23 1 0.000000935 0.000001413 -0.000003122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028548 RMS 0.000007903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022280 RMS 0.000002951 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 --- -0.08967 0.00084 0.00187 0.00251 0.00476 Eigenvalues --- 0.00603 0.00924 0.01086 0.01230 0.01541 Eigenvalues --- 0.01675 0.01762 0.02031 0.02137 0.02373 Eigenvalues --- 0.02511 0.02748 0.02860 0.03141 0.03204 Eigenvalues --- 0.03255 0.03542 0.04014 0.04389 0.05106 Eigenvalues --- 0.05235 0.05363 0.05659 0.05710 0.06032 Eigenvalues --- 0.07034 0.07607 0.08504 0.08892 0.09112 Eigenvalues --- 0.10263 0.10375 0.10486 0.12231 0.18296 Eigenvalues --- 0.22471 0.22475 0.22857 0.23484 0.23897 Eigenvalues --- 0.25135 0.25298 0.25588 0.26398 0.26613 Eigenvalues --- 0.26740 0.27568 0.28150 0.29817 0.29830 Eigenvalues --- 0.30564 0.32194 0.32975 0.35076 0.41937 Eigenvalues --- 0.48696 0.50947 0.57222 Eigenvectors required to have negative eigenvalues: R6 R9 R16 R4 R15 1 -0.56176 -0.56164 -0.15491 0.15230 0.13829 R20 D10 D14 D19 D2 1 0.13826 -0.12816 0.12815 0.10509 -0.10505 Angle between quadratic step and forces= 78.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66725 0.00000 0.00000 0.00002 0.00002 2.66726 R2 2.74590 0.00000 0.00000 -0.00001 -0.00001 2.74589 R3 2.02814 0.00000 0.00000 -0.00002 -0.00002 2.02812 R4 2.64438 0.00002 0.00000 0.00002 0.00002 2.64440 R5 2.66730 0.00000 0.00000 -0.00004 -0.00004 2.66726 R6 4.04753 -0.00001 0.00000 0.00032 0.00032 4.04785 R7 4.40202 0.00000 0.00000 -0.00049 -0.00049 4.40153 R8 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R9 4.04807 -0.00001 0.00000 -0.00022 -0.00022 4.04785 R10 4.40204 0.00000 0.00000 -0.00051 -0.00051 4.40153 R11 2.74588 0.00000 0.00000 0.00002 0.00002 2.74589 R12 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R13 2.07332 0.00000 0.00000 0.00000 0.00000 2.07332 R14 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R15 2.62360 0.00002 0.00000 0.00000 0.00000 2.62360 R16 2.66065 -0.00001 0.00000 -0.00002 -0.00002 2.66063 R17 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R18 2.85370 0.00000 0.00000 -0.00002 -0.00002 2.85367 R19 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R20 2.62356 0.00002 0.00000 0.00004 0.00004 2.62360 R21 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R22 2.85367 0.00000 0.00000 0.00001 0.00001 2.85367 R23 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R24 2.10004 0.00000 0.00000 0.00000 0.00000 2.10003 R25 2.91502 0.00000 0.00000 0.00000 0.00000 2.91502 R26 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 R27 2.10004 0.00000 0.00000 -0.00001 -0.00001 2.10003 A1 1.86978 0.00000 0.00000 -0.00001 -0.00001 1.86977 A2 2.29946 0.00000 0.00000 0.00007 0.00007 2.29954 A3 1.94727 0.00000 0.00000 0.00005 0.00005 1.94733 A4 1.53336 0.00000 0.00000 -0.00022 -0.00022 1.53314 A5 1.90619 0.00000 0.00000 0.00001 0.00001 1.90620 A6 1.88259 0.00000 0.00000 -0.00004 -0.00004 1.88255 A7 1.77884 0.00000 0.00000 0.00003 0.00003 1.77887 A8 1.77869 0.00000 0.00000 0.00019 0.00019 1.77888 A9 1.90621 0.00000 0.00000 -0.00002 -0.00002 1.90620 A10 1.94730 0.00000 0.00000 0.00003 0.00003 1.94733 A11 1.77879 0.00000 0.00000 0.00007 0.00007 1.77887 A12 2.29956 0.00000 0.00000 -0.00002 -0.00002 2.29954 A13 1.88251 0.00000 0.00000 0.00004 0.00004 1.88255 A14 1.53322 0.00000 0.00000 -0.00008 -0.00008 1.53314 A15 1.77880 0.00000 0.00000 0.00008 0.00008 1.77888 A16 1.86978 0.00000 0.00000 0.00000 0.00000 1.86977 A17 1.85874 0.00000 0.00000 0.00000 0.00000 1.85873 A18 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A19 1.88612 0.00000 0.00000 0.00000 0.00000 1.88611 A20 1.89742 0.00000 0.00000 -0.00001 -0.00001 1.89741 A21 1.88612 0.00000 0.00000 -0.00001 -0.00001 1.88611 A22 2.03078 0.00000 0.00000 0.00000 0.00000 2.03079 A23 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A24 2.09696 0.00000 0.00000 0.00000 0.00000 2.09696 A25 2.06023 0.00000 0.00000 0.00002 0.00002 2.06025 A26 1.70237 0.00000 0.00000 -0.00010 -0.00010 1.70227 A27 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A28 1.66238 0.00000 0.00000 -0.00008 -0.00008 1.66230 A29 2.09656 0.00000 0.00000 0.00000 0.00000 2.09655 A30 2.09445 0.00000 0.00000 0.00005 0.00005 2.09450 A31 2.01603 0.00000 0.00000 0.00000 0.00000 2.01603 A32 2.09694 0.00000 0.00000 0.00002 0.00002 2.09696 A33 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A34 2.10992 0.00000 0.00000 -0.00001 -0.00001 2.10991 A35 1.70227 0.00000 0.00000 0.00000 0.00000 1.70227 A36 1.71221 0.00000 0.00000 0.00007 0.00007 1.71228 A37 1.66229 0.00000 0.00000 0.00001 0.00001 1.66230 A38 2.09658 0.00000 0.00000 -0.00003 -0.00003 2.09655 A39 2.09448 0.00000 0.00000 0.00001 0.00001 2.09450 A40 2.01604 0.00000 0.00000 -0.00002 -0.00002 2.01603 A41 1.93897 0.00000 0.00000 -0.00003 -0.00003 1.93894 A42 1.87872 0.00000 0.00000 0.00002 0.00002 1.87874 A43 1.96888 0.00000 0.00000 0.00002 0.00002 1.96889 A44 1.83855 0.00000 0.00000 0.00000 0.00000 1.83855 A45 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A46 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A47 1.69714 0.00000 0.00000 0.00006 0.00006 1.69721 A48 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A49 1.93898 0.00000 0.00000 -0.00004 -0.00004 1.93894 A50 1.87870 0.00000 0.00000 0.00004 0.00004 1.87874 A51 1.92717 0.00000 0.00000 -0.00004 -0.00004 1.92713 A52 1.90601 0.00000 0.00000 0.00004 0.00004 1.90605 A53 1.83856 0.00000 0.00000 -0.00001 -0.00001 1.83855 A54 1.69714 0.00000 0.00000 0.00007 0.00007 1.69721 D1 0.09639 0.00000 0.00000 0.00012 0.00012 0.09651 D2 2.77828 0.00000 0.00000 0.00009 0.00009 2.77837 D3 -1.89194 0.00000 0.00000 0.00005 0.00005 -1.89190 D4 -0.15254 0.00000 0.00000 -0.00012 -0.00012 -0.15266 D5 1.88908 0.00000 0.00000 -0.00012 -0.00012 1.88896 D6 -2.17541 0.00000 0.00000 -0.00011 -0.00011 -2.17551 D7 1.22434 0.00000 0.00000 -0.00032 -0.00032 1.22402 D8 -2.51389 0.00000 0.00000 -0.00002 -0.00002 -2.51392 D9 -0.73413 0.00000 0.00000 -0.00008 -0.00008 -0.73421 D10 2.55529 0.00000 0.00000 0.00022 0.00022 2.55551 D11 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D12 -1.80797 0.00000 0.00000 0.00032 0.00032 -1.80765 D13 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D14 -2.55545 0.00000 0.00000 -0.00006 -0.00006 -2.55551 D15 1.92000 0.00000 0.00000 0.00002 0.00002 1.92002 D16 -1.91993 0.00000 0.00000 -0.00009 -0.00009 -1.92002 D17 1.80773 0.00000 0.00000 -0.00008 -0.00008 1.80765 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.77813 0.00000 0.00000 -0.00024 -0.00024 -2.77837 D20 -0.09651 0.00000 0.00000 0.00000 0.00000 -0.09651 D21 1.89193 0.00000 0.00000 -0.00003 -0.00003 1.89190 D22 -2.95430 0.00000 0.00000 -0.00001 -0.00001 -2.95431 D23 -0.82468 0.00000 0.00000 -0.00002 -0.00002 -0.82470 D24 1.21278 0.00000 0.00000 -0.00003 -0.00003 1.21276 D25 0.99933 0.00000 0.00000 0.00001 0.00001 0.99933 D26 3.12895 0.00000 0.00000 0.00000 0.00000 3.12894 D27 -1.11678 0.00000 0.00000 -0.00001 -0.00001 -1.11678 D28 -1.00653 0.00000 0.00000 0.00000 0.00000 -1.00654 D29 1.12309 0.00000 0.00000 -0.00001 -0.00001 1.12307 D30 -3.12264 0.00000 0.00000 -0.00002 -0.00002 -3.12265 D31 0.44033 0.00000 0.00000 0.00016 0.00016 0.44048 D32 2.51379 0.00000 0.00000 0.00013 0.00013 2.51392 D33 -1.22413 0.00000 0.00000 0.00011 0.00011 -1.22402 D34 0.73413 0.00000 0.00000 0.00008 0.00008 0.73421 D35 1.00652 0.00000 0.00000 0.00001 0.00001 1.00654 D36 -1.12310 0.00000 0.00000 0.00003 0.00003 -1.12307 D37 3.12262 0.00000 0.00000 0.00003 0.00003 3.12265 D38 -0.99932 0.00000 0.00000 -0.00001 -0.00001 -0.99933 D39 -3.12894 0.00000 0.00000 0.00000 0.00000 -3.12894 D40 1.11678 0.00000 0.00000 0.00000 0.00000 1.11678 D41 2.95428 0.00000 0.00000 0.00003 0.00003 2.95431 D42 0.82466 0.00000 0.00000 0.00004 0.00004 0.82470 D43 -1.21280 0.00000 0.00000 0.00005 0.00005 -1.21276 D44 -0.44035 0.00000 0.00000 -0.00013 -0.00013 -0.44048 D45 0.15259 0.00000 0.00000 0.00007 0.00007 0.15266 D46 -1.88902 0.00000 0.00000 0.00006 0.00006 -1.88896 D47 2.17545 0.00000 0.00000 0.00006 0.00006 2.17551 D48 1.81385 0.00000 0.00000 0.00009 0.00009 1.81394 D49 -0.00050 0.00000 0.00000 0.00007 0.00007 -0.00043 D50 -2.71456 0.00000 0.00000 -0.00006 -0.00006 -2.71462 D51 -1.13626 0.00000 0.00000 0.00000 0.00000 -1.13626 D52 -2.95061 0.00000 0.00000 -0.00001 -0.00001 -2.95063 D53 0.61851 0.00000 0.00000 -0.00014 -0.00014 0.61837 D54 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D55 -2.95165 0.00000 0.00000 -0.00003 -0.00003 -2.95167 D56 2.95155 0.00000 0.00000 0.00013 0.00013 2.95167 D57 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D58 -0.98586 0.00000 0.00000 0.00004 0.00004 -0.98582 D59 -2.99038 0.00000 0.00000 0.00005 0.00005 -2.99033 D60 1.18887 0.00000 0.00000 -0.00003 -0.00003 1.18885 D61 -2.76328 0.00000 0.00000 0.00020 0.00020 -2.76308 D62 1.51538 0.00000 0.00000 0.00020 0.00020 1.51558 D63 -0.58855 0.00000 0.00000 0.00013 0.00013 -0.58842 D64 0.78696 0.00000 0.00000 0.00007 0.00007 0.78703 D65 -1.21757 0.00000 0.00000 0.00008 0.00008 -1.21749 D66 2.96169 0.00000 0.00000 0.00001 0.00001 2.96169 D67 1.13620 0.00000 0.00000 0.00006 0.00006 1.13626 D68 2.95049 0.00000 0.00000 0.00014 0.00014 2.95063 D69 -0.61841 0.00000 0.00000 0.00005 0.00005 -0.61837 D70 -1.81393 0.00000 0.00000 -0.00001 -0.00001 -1.81394 D71 0.00037 0.00000 0.00000 0.00006 0.00006 0.00043 D72 2.71465 0.00000 0.00000 -0.00003 -0.00003 2.71462 D73 -1.18879 0.00000 0.00000 -0.00006 -0.00006 -1.18885 D74 0.98595 0.00000 0.00000 -0.00013 -0.00013 0.98582 D75 2.99047 0.00000 0.00000 -0.00014 -0.00014 2.99033 D76 0.58847 0.00000 0.00000 -0.00005 -0.00005 0.58842 D77 2.76321 0.00000 0.00000 -0.00012 -0.00012 2.76308 D78 -1.51546 0.00000 0.00000 -0.00013 -0.00013 -1.51558 D79 -2.96156 0.00000 0.00000 -0.00014 -0.00014 -2.96169 D80 -0.78682 0.00000 0.00000 -0.00021 -0.00021 -0.78703 D81 1.21770 0.00000 0.00000 -0.00022 -0.00022 1.21749 D82 0.55564 0.00000 0.00000 0.00001 0.00001 0.55565 D83 2.58502 0.00000 0.00000 0.00002 0.00002 2.58504 D84 -1.64245 0.00000 0.00000 0.00004 0.00004 -1.64241 D85 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D86 -2.18114 0.00000 0.00000 0.00003 0.00003 -2.18111 D87 2.08827 0.00000 0.00000 0.00004 0.00004 2.08831 D88 2.18121 0.00000 0.00000 -0.00010 -0.00010 2.18111 D89 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 D90 -2.01375 0.00000 0.00000 -0.00002 -0.00002 -2.01377 D91 -2.08820 0.00000 0.00000 -0.00010 -0.00010 -2.08831 D92 2.01380 0.00000 0.00000 -0.00003 -0.00003 2.01377 D93 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D94 -0.55578 0.00000 0.00000 0.00014 0.00014 -0.55565 D95 1.64233 0.00000 0.00000 0.00009 0.00009 1.64241 D96 -2.58515 0.00000 0.00000 0.00011 0.00011 -2.58504 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-5.420588D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4531 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3993 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4115 -DE/DX = 0.0 ! ! R6 R(2,12) 2.1419 -DE/DX = 0.0 ! ! R7 R(3,19) 2.3294 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0732 -DE/DX = 0.0 ! ! R9 R(4,16) 2.1421 -DE/DX = 0.0 ! ! R10 R(5,22) 2.3295 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4531 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0979 -DE/DX = 0.0 ! ! R13 R(7,9) 1.0972 -DE/DX = 0.0 ! ! R14 R(10,11) 1.086 -DE/DX = 0.0 ! ! R15 R(10,12) 1.3883 -DE/DX = 0.0 ! ! R16 R(10,14) 1.408 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0892 -DE/DX = 0.0 ! ! R18 R(12,18) 1.5101 -DE/DX = 0.0 ! ! R19 R(14,15) 1.086 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3883 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0892 -DE/DX = 0.0 ! ! R22 R(16,21) 1.5101 -DE/DX = 0.0 ! ! R23 R(18,19) 1.1057 -DE/DX = 0.0 ! ! R24 R(18,20) 1.1113 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5426 -DE/DX = 0.0 ! ! R26 R(21,22) 1.1057 -DE/DX = 0.0 ! ! R27 R(21,23) 1.1113 -DE/DX = 0.0 ! ! A1 A(4,1,7) 107.1306 -DE/DX = 0.0 ! ! A2 A(3,2,4) 131.7495 -DE/DX = 0.0 ! ! A3 A(3,2,6) 111.5704 -DE/DX = 0.0 ! ! A4 A(3,2,12) 87.855 -DE/DX = 0.0 ! ! A5 A(4,2,6) 109.2164 -DE/DX = 0.0 ! ! A6 A(4,2,12) 107.8644 -DE/DX = 0.0 ! ! A7 A(6,2,12) 101.9199 -DE/DX = 0.0 ! ! A8 A(2,3,19) 101.9113 -DE/DX = 0.0 ! ! A9 A(1,4,2) 109.218 -DE/DX = 0.0 ! ! A10 A(1,4,5) 111.572 -DE/DX = 0.0 ! ! A11 A(1,4,16) 101.9173 -DE/DX = 0.0 ! ! A12 A(2,4,5) 131.7549 -DE/DX = 0.0 ! ! A13 A(2,4,16) 107.8597 -DE/DX = 0.0 ! ! A14 A(5,4,16) 87.8469 -DE/DX = 0.0 ! ! A15 A(4,5,22) 101.9179 -DE/DX = 0.0 ! ! A16 A(2,6,7) 107.1303 -DE/DX = 0.0 ! ! A17 A(1,7,6) 106.4977 -DE/DX = 0.0 ! ! A18 A(1,7,8) 108.7131 -DE/DX = 0.0 ! ! A19 A(1,7,9) 108.0665 -DE/DX = 0.0 ! ! A20 A(6,7,8) 108.7141 -DE/DX = 0.0 ! ! A21 A(6,7,9) 108.0667 -DE/DX = 0.0 ! ! A22 A(8,7,9) 116.3553 -DE/DX = 0.0 ! ! A23 A(11,10,12) 120.8893 -DE/DX = 0.0 ! ! A24 A(11,10,14) 120.1469 -DE/DX = 0.0 ! ! A25 A(12,10,14) 118.0423 -DE/DX = 0.0 ! ! A26 A(2,12,10) 97.5386 -DE/DX = 0.0 ! ! A27 A(2,12,13) 98.1022 -DE/DX = 0.0 ! ! A28 A(2,12,18) 95.2473 -DE/DX = 0.0 ! ! A29 A(10,12,13) 120.1238 -DE/DX = 0.0 ! ! A30 A(10,12,18) 120.0029 -DE/DX = 0.0 ! ! A31 A(13,12,18) 115.5097 -DE/DX = 0.0 ! ! A32 A(10,14,15) 120.1459 -DE/DX = 0.0 ! ! A33 A(10,14,16) 118.0432 -DE/DX = 0.0 ! ! A34 A(15,14,16) 120.8895 -DE/DX = 0.0 ! ! A35 A(4,16,14) 97.5326 -DE/DX = 0.0 ! ! A36 A(4,16,17) 98.1022 -DE/DX = 0.0 ! ! A37 A(4,16,21) 95.2421 -DE/DX = 0.0 ! ! A38 A(14,16,17) 120.1253 -DE/DX = 0.0 ! ! A39 A(14,16,21) 120.0049 -DE/DX = 0.0 ! ! A40 A(17,16,21) 115.5108 -DE/DX = 0.0 ! ! A41 A(12,18,19) 111.0949 -DE/DX = 0.0 ! ! A42 A(12,18,20) 107.6426 -DE/DX = 0.0 ! ! A43 A(12,18,21) 112.8082 -DE/DX = 0.0 ! ! A44 A(19,18,20) 105.3414 -DE/DX = 0.0 ! ! A45 A(19,18,21) 110.4187 -DE/DX = 0.0 ! ! A46 A(20,18,21) 109.2064 -DE/DX = 0.0 ! ! A47 A(3,19,18) 97.2391 -DE/DX = 0.0 ! ! A48 A(16,21,18) 112.8089 -DE/DX = 0.0 ! ! A49 A(16,21,22) 111.0954 -DE/DX = 0.0 ! ! A50 A(16,21,23) 107.6415 -DE/DX = 0.0 ! ! A51 A(18,21,22) 110.4185 -DE/DX = 0.0 ! ! A52 A(18,21,23) 109.2064 -DE/DX = 0.0 ! ! A53 A(22,21,23) 105.3416 -DE/DX = 0.0 ! ! A54 A(5,22,21) 97.2387 -DE/DX = 0.0 ! ! D1 D(7,1,4,2) 5.5227 -DE/DX = 0.0 ! ! D2 D(7,1,4,5) 159.1838 -DE/DX = 0.0 ! ! D3 D(7,1,4,16) -108.4004 -DE/DX = 0.0 ! ! D4 D(4,1,7,6) -8.7402 -DE/DX = 0.0 ! ! D5 D(4,1,7,8) 108.2361 -DE/DX = 0.0 ! ! D6 D(4,1,7,9) -124.6416 -DE/DX = 0.0 ! ! D7 D(4,2,3,19) 70.1494 -DE/DX = 0.0 ! ! D8 D(6,2,3,19) -144.0355 -DE/DX = 0.0 ! ! D9 D(12,2,3,19) -42.0627 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 146.4074 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) -0.0136 -DE/DX = 0.0 ! ! D12 D(3,2,4,16) -103.589 -DE/DX = 0.0 ! ! D13 D(6,2,4,1) 0.0043 -DE/DX = 0.0 ! ! D14 D(6,2,4,5) -146.4167 -DE/DX = 0.0 ! ! D15 D(6,2,4,16) 110.0079 -DE/DX = 0.0 ! ! D16 D(12,2,4,1) -110.0038 -DE/DX = 0.0 ! ! D17 D(12,2,4,5) 103.5752 -DE/DX = 0.0 ! ! D18 D(12,2,4,16) -0.0002 -DE/DX = 0.0 ! ! D19 D(3,2,6,7) -159.1752 -DE/DX = 0.0 ! ! D20 D(4,2,6,7) -5.5295 -DE/DX = 0.0 ! ! D21 D(12,2,6,7) 108.3994 -DE/DX = 0.0 ! ! D22 D(3,2,12,10) -169.2689 -DE/DX = 0.0 ! ! D23 D(3,2,12,13) -47.2506 -DE/DX = 0.0 ! ! D24 D(3,2,12,18) 69.4874 -DE/DX = 0.0 ! ! D25 D(4,2,12,10) 57.2571 -DE/DX = 0.0 ! ! D26 D(4,2,12,13) 179.2754 -DE/DX = 0.0 ! ! D27 D(4,2,12,18) -63.9866 -DE/DX = 0.0 ! ! D28 D(6,2,12,10) -57.6702 -DE/DX = 0.0 ! ! D29 D(6,2,12,13) 64.3481 -DE/DX = 0.0 ! ! D30 D(6,2,12,18) -178.9139 -DE/DX = 0.0 ! ! D31 D(2,3,19,18) 25.2288 -DE/DX = 0.0 ! ! D32 D(1,4,5,22) 144.0294 -DE/DX = 0.0 ! ! D33 D(2,4,5,22) -70.1372 -DE/DX = 0.0 ! ! D34 D(16,4,5,22) 42.0625 -DE/DX = 0.0 ! ! D35 D(1,4,16,14) 57.6694 -DE/DX = 0.0 ! ! D36 D(1,4,16,17) -64.3489 -DE/DX = 0.0 ! ! D37 D(1,4,16,21) 178.913 -DE/DX = 0.0 ! ! D38 D(2,4,16,14) -57.2568 -DE/DX = 0.0 ! ! D39 D(2,4,16,17) -179.2751 -DE/DX = 0.0 ! ! D40 D(2,4,16,21) 63.9868 -DE/DX = 0.0 ! ! D41 D(5,4,16,14) 169.2679 -DE/DX = 0.0 ! ! D42 D(5,4,16,17) 47.2496 -DE/DX = 0.0 ! ! D43 D(5,4,16,21) -69.4885 -DE/DX = 0.0 ! ! D44 D(4,5,22,21) -25.2303 -DE/DX = 0.0 ! ! D45 D(2,6,7,1) 8.7427 -DE/DX = 0.0 ! ! D46 D(2,6,7,8) -108.2329 -DE/DX = 0.0 ! ! D47 D(2,6,7,9) 124.644 -DE/DX = 0.0 ! ! D48 D(11,10,12,2) 103.9262 -DE/DX = 0.0 ! ! D49 D(11,10,12,13) -0.0285 -DE/DX = 0.0 ! ! D50 D(11,10,12,18) -155.5327 -DE/DX = 0.0 ! ! D51 D(14,10,12,2) -65.103 -DE/DX = 0.0 ! ! D52 D(14,10,12,13) -169.0577 -DE/DX = 0.0 ! ! D53 D(14,10,12,18) 35.4381 -DE/DX = 0.0 ! ! D54 D(11,10,14,15) -0.0025 -DE/DX = 0.0 ! ! D55 D(11,10,14,16) -169.1168 -DE/DX = 0.0 ! ! D56 D(12,10,14,15) 169.1112 -DE/DX = 0.0 ! ! D57 D(12,10,14,16) -0.0031 -DE/DX = 0.0 ! ! D58 D(2,12,18,19) -56.4854 -DE/DX = 0.0 ! ! D59 D(2,12,18,20) -171.3362 -DE/DX = 0.0 ! ! D60 D(2,12,18,21) 68.1174 -DE/DX = 0.0 ! ! D61 D(10,12,18,19) -158.3243 -DE/DX = 0.0 ! ! D62 D(10,12,18,20) 86.8248 -DE/DX = 0.0 ! ! D63 D(10,12,18,21) -33.7216 -DE/DX = 0.0 ! ! D64 D(13,12,18,19) 45.0893 -DE/DX = 0.0 ! ! D65 D(13,12,18,20) -69.7615 -DE/DX = 0.0 ! ! D66 D(13,12,18,21) 169.6921 -DE/DX = 0.0 ! ! D67 D(10,14,16,4) 65.0993 -DE/DX = 0.0 ! ! D68 D(10,14,16,17) 169.0506 -DE/DX = 0.0 ! ! D69 D(10,14,16,21) -35.4326 -DE/DX = 0.0 ! ! D70 D(15,14,16,4) -103.9304 -DE/DX = 0.0 ! ! D71 D(15,14,16,17) 0.0209 -DE/DX = 0.0 ! ! D72 D(15,14,16,21) 155.5377 -DE/DX = 0.0 ! ! D73 D(4,16,21,18) -68.1124 -DE/DX = 0.0 ! ! D74 D(4,16,21,22) 56.4909 -DE/DX = 0.0 ! ! D75 D(4,16,21,23) 171.3415 -DE/DX = 0.0 ! ! D76 D(14,16,21,18) 33.7168 -DE/DX = 0.0 ! ! D77 D(14,16,21,22) 158.3201 -DE/DX = 0.0 ! ! D78 D(14,16,21,23) -86.8293 -DE/DX = 0.0 ! ! D79 D(17,16,21,18) -169.6847 -DE/DX = 0.0 ! ! D80 D(17,16,21,22) -45.0815 -DE/DX = 0.0 ! ! D81 D(17,16,21,23) 69.7692 -DE/DX = 0.0 ! ! D82 D(12,18,19,3) 31.8357 -DE/DX = 0.0 ! ! D83 D(20,18,19,3) 148.1109 -DE/DX = 0.0 ! ! D84 D(21,18,19,3) -94.1057 -DE/DX = 0.0 ! ! D85 D(12,18,21,16) 0.0024 -DE/DX = 0.0 ! ! D86 D(12,18,21,22) -124.9702 -DE/DX = 0.0 ! ! D87 D(12,18,21,23) 119.6489 -DE/DX = 0.0 ! ! D88 D(19,18,21,16) 124.9741 -DE/DX = 0.0 ! ! D89 D(19,18,21,22) 0.0014 -DE/DX = 0.0 ! ! D90 D(19,18,21,23) -115.3794 -DE/DX = 0.0 ! ! D91 D(20,18,21,16) -119.6452 -DE/DX = 0.0 ! ! D92 D(20,18,21,22) 115.3822 -DE/DX = 0.0 ! ! D93 D(20,18,21,23) 0.0014 -DE/DX = 0.0 ! ! D94 D(16,21,22,5) -31.8441 -DE/DX = 0.0 ! ! D95 D(18,21,22,5) 94.0984 -DE/DX = 0.0 ! ! D96 D(23,21,22,5) -148.1183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C9H12O2|YRT13|17-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|O,-1.7395676449,1.1750195617,-0.2727864169|C,-0. 6255345951,-0.7101305619,-0.9478734325|H,-0.3012563526,-1.4398746762,- 1.6649317427|C,-0.6138036577,0.688960046,-0.9717713387|H,-0.277401487, 1.3883202995,-1.713091636|O,-1.7591750871,-1.1530683955,-0.2330831344| C,-2.4065911609,0.0262063479,0.316040933|H,-2.2449787199,0.0433717857, 1.4018017212|H,-3.4506586431,0.0292509353,-0.0210931621|C,0.5867664006 ,-0.6834584525,1.4656171191|H,0.1168564597,-1.2109557891,2.2904537513| C,0.9764279047,-1.3591211176,0.3170709833|H,0.8134340221,-2.4327652323 ,0.2325877626|C,0.5986740677,0.7242432075,1.4416530737|H,0.1379478476, 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0.00000216,0.00000166,-0.00000373,0.00000009,-0.00000193,0.00000304,0. 00000168,-0.00000086,-0.00000093,-0.00000141,0.00000312|||@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 17 15:21:58 2017.