Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12008. 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 02-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62827 -0.70073 -0.99607 C 1.09392 -1.35486 0.10169 C 1.09453 1.35484 0.10044 C -0.62824 0.70006 -0.9966 H -0.36799 -1.41715 -1.75187 H -0.36801 1.416 -1.75287 C 2.0232 -0.70377 -0.70223 H 2.61772 -1.24929 -1.42814 C 2.02347 0.7026 -0.70291 H 2.61818 1.24718 -1.42936 H 0.93535 2.42868 0.00707 H 0.9344 -2.42876 0.00945 C 0.70318 0.7712 1.43409 H 1.42166 1.14332 2.19415 H -0.28829 1.1613 1.74034 C 0.70302 -0.76976 1.43485 H 1.42168 -1.14124 2.19505 H -0.28841 -1.15934 1.74188 O -1.69698 1.16502 -0.19885 O -1.6973 -1.16505 -0.1983 C -2.36143 0.00021 0.3589 H -2.21906 0.00046 1.44719 H -3.40321 0.00026 0.01143 Add virtual bond connecting atoms C2 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H15 and H22 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H22 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1445 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4008 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4124 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3906 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5075 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1448 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3906 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5075 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4124 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0853 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4064 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0854 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1101 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1086 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.2719 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1101 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1086 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.2714 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0976 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.7703 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 87.8292 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 102.6165 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8475 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 109.2068 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 111.2115 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 95.6187 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 98.0319 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 97.2426 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 120.6876 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.1871 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 114.7997 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 95.618 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 98.0304 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 97.2266 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 120.6873 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.1939 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 114.8005 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.7648 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 131.8542 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 109.2064 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 87.8239 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 102.6151 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 111.2122 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 121.1564 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 117.9441 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 120.1453 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 117.9458 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 121.156 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 120.1444 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.9342 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.8977 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8074 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7675 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.5685 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.5885 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 122.9991 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8095 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.9299 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.9033 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.5664 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 110.5889 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7655 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.0091 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 107.4019 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 107.4002 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6745 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.7392 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.2066 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.7402 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.2059 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8984 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 61.4322 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 103.7861 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 103.8143 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -58.277 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.597 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 63.1774 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 75.2685 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -46.8575 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -163.2771 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.4748 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 64.3992 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -52.0205 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0139 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 103.5156 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -110.7468 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -103.4973 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0044 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 145.742 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 110.779 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -145.7193 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0183 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 112.0934 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -2.0589 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -155.3141 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -103.5949 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 66.4691 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) -0.7892 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 169.2749 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 154.6468 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -35.2891 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -67.22 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 171.5862 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 56.6972 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 33.6222 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -87.5716 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.5394 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -169.5697 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 69.2365 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -45.6525 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 58.2527 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -75.2965 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 173.4473 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) -179.622 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 46.8288 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -64.4274 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -63.2054 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 163.2454 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.9893 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -66.4636 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 103.6028 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -169.2672 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) 0.7993 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 35.2768 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -154.6567 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -171.568 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -56.6771 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 67.2339 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 87.5988 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.5104 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -33.5993 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -69.2278 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 45.663 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 169.5741 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 2.0298 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -112.1155 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 155.2982 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0044 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -170.1665 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 170.1729 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.002 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 98.6751 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -145.0628 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -26.5182 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0137 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 120.2456 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.5521 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -120.2785 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0193 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1831 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.5157 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2251 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0227 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 29.1043 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -69.3107 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -98.6361 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 26.5642 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 145.1053 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -29.1253 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 69.2426 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -3.2288 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 113.8855 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -119.451 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 3.2397 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -113.874 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 119.4624 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -26.1447 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -89.6115 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 89.6439 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 26.177 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.2505 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.2827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.628267 -0.700726 -0.996074 2 6 0 1.093919 -1.354857 0.101694 3 6 0 1.094531 1.354838 0.100438 4 6 0 -0.628236 0.700063 -0.996602 5 1 0 -0.367988 -1.417152 -1.751871 6 1 0 -0.368013 1.415996 -1.752874 7 6 0 2.023202 -0.703768 -0.702233 8 1 0 2.617722 -1.249286 -1.428138 9 6 0 2.023470 0.702601 -0.702907 10 1 0 2.618180 1.247182 -1.429364 11 1 0 0.935351 2.428684 0.007070 12 1 0 0.934398 -2.428755 0.009453 13 6 0 0.703182 0.771200 1.434088 14 1 0 1.421656 1.143316 2.194147 15 1 0 -0.288294 1.161302 1.740339 16 6 0 0.703016 -0.769757 1.434851 17 1 0 1.421680 -1.141239 2.195052 18 1 0 -0.288409 -1.159344 1.741877 19 8 0 -1.696984 1.165022 -0.198850 20 8 0 -1.697304 -1.165052 -0.198304 21 6 0 -2.361432 0.000209 0.358901 22 1 0 -2.219063 0.000457 1.447193 23 1 0 -3.403210 0.000263 0.011432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144506 0.000000 3 C 2.897536 2.709695 0.000000 4 C 1.400789 2.897373 2.144797 0.000000 5 H 1.073425 2.361516 3.640596 2.262910 0.000000 6 H 2.262961 3.640645 2.361682 1.073417 2.833148 7 C 2.667703 1.390605 2.396783 3.014551 2.707110 8 H 3.320247 2.161829 3.382029 3.810830 3.007897 9 C 3.014462 2.396786 1.390577 2.667922 3.363443 10 H 3.810709 3.382029 2.161803 3.320518 4.014958 11 H 3.639286 3.788044 1.089588 2.537773 4.425271 12 H 2.537536 1.089593 3.788073 3.639158 2.412843 13 C 3.137676 2.539305 1.507451 2.772361 4.010813 14 H 4.216656 3.275155 2.129641 3.818299 5.032880 15 H 3.327264 3.305560 2.153819 2.796274 4.341694 16 C 2.772449 1.507466 2.539261 3.137605 3.423648 17 H 3.818327 2.129603 3.274879 4.216539 4.342492 18 H 2.796821 2.153893 3.305746 3.327483 3.504151 19 O 2.293194 3.772169 2.813922 1.412380 3.293285 20 O 1.412401 2.813708 3.772722 2.293216 2.060147 21 C 2.308924 3.720458 3.720955 2.308929 3.230803 22 H 2.998640 3.824015 3.824657 2.998719 3.958548 23 H 3.034265 4.697730 4.698135 3.034194 3.785614 6 7 8 9 10 6 H 0.000000 7 C 3.363801 0.000000 8 H 4.015445 1.085349 0.000000 9 C 2.707500 1.406369 2.165400 0.000000 10 H 3.008406 2.165392 2.496468 1.085352 0.000000 11 H 2.412819 3.390986 4.291580 2.160424 2.508227 12 H 4.425402 2.160456 2.508265 3.391006 4.291600 13 C 3.423441 2.912362 3.992514 2.512890 3.477518 14 H 4.342378 3.487491 4.502895 2.991543 3.817367 15 H 3.503393 3.845472 4.929007 3.394718 4.301393 16 C 4.010762 2.512842 3.477464 2.912292 3.992446 17 H 5.032750 2.991232 3.817027 3.487128 4.502506 18 H 4.341889 3.394815 4.301474 3.845594 4.929137 19 O 2.060132 4.193513 5.094774 3.782814 4.487934 20 O 3.293252 3.782710 4.487654 4.193675 5.094878 21 C 3.230753 4.565808 5.435690 4.565978 5.435933 22 H 3.958607 4.807575 5.764016 4.807808 5.764358 23 H 3.785432 5.518236 6.315485 5.518371 6.315682 11 12 13 14 15 11 H 0.000000 12 H 4.857440 0.000000 13 C 2.199440 3.510379 0.000000 14 H 2.583016 4.215448 1.110119 0.000000 15 H 2.471393 4.168867 1.108600 1.769235 0.000000 16 C 3.510351 2.199448 1.540957 2.180097 2.192033 17 H 4.215226 2.583018 2.180075 2.284555 2.903872 18 H 4.169063 2.471428 2.192028 2.903638 2.320647 19 O 2.927188 4.459013 2.929570 3.931008 2.396847 20 O 4.459595 2.926767 3.489428 4.558541 3.339995 21 C 4.109751 4.109072 3.338010 4.357359 2.748529 22 H 4.233269 4.232314 3.022207 3.888303 2.271864 23 H 4.971957 4.971416 4.413700 5.417578 3.746976 16 17 18 19 20 16 C 0.000000 17 H 1.110127 0.000000 18 H 1.108588 1.769209 0.000000 19 O 3.488889 4.558034 3.339638 0.000000 20 O 2.930015 3.931511 2.397774 2.330074 0.000000 21 C 3.337867 4.357326 2.748565 1.452366 1.452369 22 H 3.021908 3.888158 2.271432 2.082843 2.082860 23 H 4.413632 5.417637 3.747147 2.076557 2.076551 21 22 23 21 C 0.000000 22 H 1.097565 0.000000 23 H 1.098197 1.861079 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628267 0.700726 -0.996074 2 6 0 -1.093919 1.354857 0.101694 3 6 0 -1.094531 -1.354838 0.100438 4 6 0 0.628236 -0.700063 -0.996602 5 1 0 0.367988 1.417152 -1.751871 6 1 0 0.368013 -1.415996 -1.752874 7 6 0 -2.023202 0.703768 -0.702233 8 1 0 -2.617722 1.249286 -1.428138 9 6 0 -2.023470 -0.702601 -0.702907 10 1 0 -2.618180 -1.247182 -1.429364 11 1 0 -0.935351 -2.428684 0.007070 12 1 0 -0.934397 2.428755 0.009453 13 6 0 -0.703182 -0.771200 1.434088 14 1 0 -1.421656 -1.143316 2.194147 15 1 0 0.288294 -1.161302 1.740339 16 6 0 -0.703016 0.769757 1.434851 17 1 0 -1.421680 1.141239 2.195052 18 1 0 0.288409 1.159344 1.741877 19 8 0 1.696984 -1.165022 -0.198850 20 8 0 1.697304 1.165052 -0.198304 21 6 0 2.361432 -0.000209 0.358901 22 1 0 2.219063 -0.000457 1.447193 23 1 0 3.403210 -0.000263 0.011432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999777 1.0978504 1.0232294 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4950205708 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499598406 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.58D-01 2.33D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 4.16D-02 5.38D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.66D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 1.10D-06 1.50D-04. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.96D-09 6.17D-06. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 2.04D-12 1.87D-07. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 2.14D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17098 -19.17097 -10.29395 -10.24171 -10.24118 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18085 -10.16719 Alpha occ. eigenvalues -- -10.16667 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73429 -0.73252 -0.64124 -0.61215 -0.59932 Alpha occ. eigenvalues -- -0.58696 -0.52703 -0.51100 -0.49296 -0.47010 Alpha occ. eigenvalues -- -0.44258 -0.44228 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38825 -0.38551 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32430 -0.31719 -0.31334 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18440 Alpha virt. eigenvalues -- -0.00016 0.01690 0.07996 0.10680 0.11286 Alpha virt. eigenvalues -- 0.12074 0.12476 0.13249 0.14404 0.14629 Alpha virt. eigenvalues -- 0.16372 0.16799 0.17534 0.19147 0.19189 Alpha virt. eigenvalues -- 0.20297 0.22829 0.23499 0.24212 0.25173 Alpha virt. eigenvalues -- 0.30798 0.31199 0.32588 0.35718 0.43454 Alpha virt. eigenvalues -- 0.46899 0.47325 0.48714 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54054 0.54076 0.55055 0.56052 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61519 0.62793 0.64115 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70208 0.71523 0.73886 0.76143 Alpha virt. eigenvalues -- 0.77037 0.78965 0.79364 0.79973 0.82184 Alpha virt. eigenvalues -- 0.83523 0.83812 0.84420 0.86192 0.86467 Alpha virt. eigenvalues -- 0.87181 0.87509 0.87978 0.90288 0.90824 Alpha virt. eigenvalues -- 0.92311 0.93558 0.99406 0.99972 1.01851 Alpha virt. eigenvalues -- 1.02578 1.07831 1.08864 1.11294 1.17072 Alpha virt. eigenvalues -- 1.17638 1.21181 1.22007 1.27046 1.27311 Alpha virt. eigenvalues -- 1.33343 1.34004 1.36823 1.39069 1.39582 Alpha virt. eigenvalues -- 1.44399 1.44528 1.47321 1.49365 1.57980 Alpha virt. eigenvalues -- 1.58872 1.61616 1.66088 1.70212 1.70257 Alpha virt. eigenvalues -- 1.72159 1.72812 1.76997 1.80714 1.84711 Alpha virt. eigenvalues -- 1.85555 1.86999 1.89887 1.91280 1.91390 Alpha virt. eigenvalues -- 1.91752 1.92084 1.94473 1.94765 1.96204 Alpha virt. eigenvalues -- 1.99028 2.00954 2.02046 2.05287 2.06067 Alpha virt. eigenvalues -- 2.06312 2.06701 2.08333 2.13526 2.15168 Alpha virt. eigenvalues -- 2.21537 2.25502 2.26587 2.27568 2.28556 Alpha virt. eigenvalues -- 2.30293 2.32468 2.34000 2.36532 2.39046 Alpha virt. eigenvalues -- 2.39820 2.43139 2.43816 2.44545 2.45308 Alpha virt. eigenvalues -- 2.46766 2.47827 2.49607 2.50472 2.52966 Alpha virt. eigenvalues -- 2.55555 2.55577 2.58725 2.58914 2.60646 Alpha virt. eigenvalues -- 2.61887 2.62136 2.63838 2.69593 2.72018 Alpha virt. eigenvalues -- 2.72877 2.75371 2.76308 2.77378 2.80446 Alpha virt. eigenvalues -- 2.81258 2.83921 2.89001 2.89191 2.91824 Alpha virt. eigenvalues -- 2.95903 2.98219 3.06881 3.09749 3.10845 Alpha virt. eigenvalues -- 3.23882 3.25176 3.26128 3.27564 3.28233 Alpha virt. eigenvalues -- 3.33136 3.35193 3.37728 3.41074 3.47759 Alpha virt. eigenvalues -- 3.53479 3.68076 3.77215 4.08017 4.22004 Alpha virt. eigenvalues -- 4.26330 4.37023 4.41054 4.54291 4.54482 Alpha virt. eigenvalues -- 4.60763 4.68643 4.86216 5.12586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.898004 0.159591 -0.013133 0.451567 0.394470 -0.039762 2 C 0.159591 5.001649 -0.025245 -0.013135 -0.030497 0.001751 3 C -0.013133 -0.025245 5.001569 0.159544 0.001752 -0.030474 4 C 0.451567 -0.013135 0.159544 4.898037 -0.039763 0.394478 5 H 0.394470 -0.030497 0.001752 -0.039763 0.581382 -0.001059 6 H -0.039762 0.001751 -0.030474 0.394478 -0.001059 0.581354 7 C -0.034624 0.505262 -0.048912 -0.032310 -0.006508 0.002432 8 H 0.001013 -0.051765 0.006128 0.000032 0.000640 0.000003 9 C -0.032297 -0.048907 0.505339 -0.034566 0.002431 -0.006509 10 H 0.000032 0.006128 -0.051765 0.001015 0.000003 0.000638 11 H 0.001968 0.000176 0.373931 -0.014129 -0.000049 -0.002128 12 H -0.014137 0.373931 0.000176 0.001970 -0.002131 -0.000049 13 C -0.018405 -0.037034 0.373602 -0.009599 0.000303 0.001258 14 H 0.000419 0.002094 -0.038570 0.002562 0.000007 -0.000107 15 H 0.001349 0.001870 -0.033840 -0.012596 -0.000068 0.000720 16 C -0.009609 0.373585 -0.037044 -0.018413 0.001262 0.000303 17 H 0.002562 -0.038573 0.002091 0.000420 -0.000107 0.000007 18 H -0.012575 -0.033835 0.001873 0.001348 0.000719 -0.000068 19 O -0.033164 -0.000632 -0.020234 0.205943 0.002430 -0.036935 20 O 0.205941 -0.020249 -0.000628 -0.033159 -0.036933 0.002428 21 C -0.050594 0.000248 0.000250 -0.050604 0.005391 0.005391 22 H 0.005072 0.000877 0.000876 0.005079 -0.000373 -0.000373 23 H 0.002911 -0.000126 -0.000126 0.002907 0.000104 0.000104 7 8 9 10 11 12 1 C -0.034624 0.001013 -0.032297 0.000032 0.001968 -0.014137 2 C 0.505262 -0.051765 -0.048907 0.006128 0.000176 0.373931 3 C -0.048912 0.006128 0.505339 -0.051765 0.373931 0.000176 4 C -0.032310 0.000032 -0.034566 0.001015 -0.014129 0.001970 5 H -0.006508 0.000640 0.002431 0.000003 -0.000049 -0.002131 6 H 0.002432 0.000003 -0.006509 0.000638 -0.002128 -0.000049 7 C 4.882122 0.378598 0.550017 -0.049007 0.007215 -0.040294 8 H 0.378598 0.653976 -0.049001 -0.007980 -0.000143 -0.008029 9 C 0.550017 -0.049001 4.881962 0.378598 -0.040297 0.007215 10 H -0.049007 -0.007980 0.378598 0.653980 -0.008030 -0.000143 11 H 0.007215 -0.000143 -0.040297 -0.008030 0.641901 -0.000004 12 H -0.040294 -0.008029 0.007215 -0.000143 -0.000004 0.641891 13 C -0.029157 -0.000126 -0.026366 0.005260 -0.048584 0.005472 14 H 0.002144 0.000007 -0.006207 -0.000034 -0.001069 -0.000133 15 H 0.000967 0.000017 0.004065 -0.000201 -0.001375 -0.000180 16 C -0.026357 0.005259 -0.029158 -0.000127 0.005472 -0.048580 17 H -0.006215 -0.000034 0.002146 0.000006 -0.000133 -0.001069 18 H 0.004066 -0.000201 0.000967 0.000017 -0.000180 -0.001377 19 O 0.001012 0.000002 0.001011 -0.000033 0.001412 -0.000025 20 O 0.001013 -0.000033 0.001011 0.000002 -0.000025 0.001414 21 C -0.000137 0.000000 -0.000137 0.000000 -0.000080 -0.000081 22 H -0.000071 0.000000 -0.000071 0.000000 0.000016 0.000016 23 H 0.000013 0.000000 0.000013 0.000000 0.000001 0.000001 13 14 15 16 17 18 1 C -0.018405 0.000419 0.001349 -0.009609 0.002562 -0.012575 2 C -0.037034 0.002094 0.001870 0.373585 -0.038573 -0.033835 3 C 0.373602 -0.038570 -0.033840 -0.037044 0.002091 0.001873 4 C -0.009599 0.002562 -0.012596 -0.018413 0.000420 0.001348 5 H 0.000303 0.000007 -0.000068 0.001262 -0.000107 0.000719 6 H 0.001258 -0.000107 0.000720 0.000303 0.000007 -0.000068 7 C -0.029157 0.002144 0.000967 -0.026357 -0.006215 0.004066 8 H -0.000126 0.000007 0.000017 0.005259 -0.000034 -0.000201 9 C -0.026366 -0.006207 0.004065 -0.029158 0.002146 0.000967 10 H 0.005260 -0.000034 -0.000201 -0.000127 0.000006 0.000017 11 H -0.048584 -0.001069 -0.001375 0.005472 -0.000133 -0.000180 12 H 0.005472 -0.000133 -0.000180 -0.048580 -0.001069 -0.001377 13 C 4.950720 0.381682 0.361412 0.343824 -0.032717 -0.030754 14 H 0.381682 0.638806 -0.040853 -0.032718 -0.014870 0.004868 15 H 0.361412 -0.040853 0.645158 -0.030747 0.004870 -0.015444 16 C 0.343824 -0.032718 -0.030747 4.950693 0.381682 0.361418 17 H -0.032717 -0.014870 0.004870 0.381682 0.638805 -0.040856 18 H -0.030754 0.004868 -0.015444 0.361418 -0.040856 0.645200 19 O -0.008037 0.000091 0.016089 0.001212 -0.000033 -0.000036 20 O 0.001206 -0.000033 -0.000035 -0.008009 0.000090 0.016062 21 C -0.000271 -0.000031 -0.001320 -0.000269 -0.000031 -0.001317 22 H 0.000440 0.000047 -0.002278 0.000435 0.000047 -0.002279 23 H 0.000086 -0.000002 0.000308 0.000086 -0.000002 0.000308 19 20 21 22 23 1 C -0.033164 0.205941 -0.050594 0.005072 0.002911 2 C -0.000632 -0.020249 0.000248 0.000877 -0.000126 3 C -0.020234 -0.000628 0.000250 0.000876 -0.000126 4 C 0.205943 -0.033159 -0.050604 0.005079 0.002907 5 H 0.002430 -0.036933 0.005391 -0.000373 0.000104 6 H -0.036935 0.002428 0.005391 -0.000373 0.000104 7 C 0.001012 0.001013 -0.000137 -0.000071 0.000013 8 H 0.000002 -0.000033 0.000000 0.000000 0.000000 9 C 0.001011 0.001011 -0.000137 -0.000071 0.000013 10 H -0.000033 0.000002 0.000000 0.000000 0.000000 11 H 0.001412 -0.000025 -0.000080 0.000016 0.000001 12 H -0.000025 0.001414 -0.000081 0.000016 0.000001 13 C -0.008037 0.001206 -0.000271 0.000440 0.000086 14 H 0.000091 -0.000033 -0.000031 0.000047 -0.000002 15 H 0.016089 -0.000035 -0.001320 -0.002278 0.000308 16 C 0.001212 -0.008009 -0.000269 0.000435 0.000086 17 H -0.000033 0.000090 -0.000031 0.000047 -0.000002 18 H -0.000036 0.016062 -0.001317 -0.002279 0.000308 19 O 8.256503 -0.039993 0.245783 -0.047568 -0.037343 20 O -0.039993 8.256520 0.245797 -0.047564 -0.037349 21 C 0.245783 0.245797 4.559973 0.368499 0.375504 22 H -0.047568 -0.047564 0.368499 0.674575 -0.063814 23 H -0.037343 -0.037349 0.375504 -0.063814 0.642198 Mulliken charges: 1 1 C 0.133399 2 C -0.127162 3 C -0.127159 4 C 0.133371 5 H 0.126595 6 H 0.126596 7 C -0.061269 8 H 0.071638 9 C -0.061259 10 H 0.071640 11 H 0.084134 12 H 0.084145 13 C -0.184212 14 H 0.101903 15 H 0.102115 16 C -0.184200 17 H 0.101913 18 H 0.102077 19 O -0.507456 20 O -0.507474 21 C 0.298038 22 H 0.108410 23 H 0.114218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259994 2 C -0.043018 3 C -0.043025 4 C 0.259967 7 C 0.010369 9 C 0.010382 13 C 0.019806 16 C 0.019789 19 O -0.507456 20 O -0.507474 21 C 0.520667 APT charges: 1 1 C -0.327659 2 C -0.569618 3 C -0.569631 4 C -0.327770 5 H 0.486142 6 H 0.486189 7 C -0.464124 8 H 0.561761 9 C -0.464076 10 H 0.561772 11 H 0.432067 12 H 0.432056 13 C -0.794203 14 H 0.522816 15 H 0.296629 16 C -0.794288 17 H 0.522788 18 H 0.296702 19 O -0.354341 20 O -0.354372 21 C -0.471683 22 H 0.284130 23 H 0.608712 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.158483 2 C -0.137562 3 C -0.137564 4 C 0.158419 7 C 0.097637 9 C 0.097696 13 C 0.025243 16 C 0.025202 19 O -0.354341 20 O -0.354372 21 C 0.421159 Electronic spatial extent (au): = 1390.8570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3159 Y= -0.0001 Z= -0.1888 Tot= 0.3680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8454 YY= -66.1933 ZZ= -61.7540 XY= -0.0015 XZ= 2.5548 YZ= -0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2478 YY= -1.5957 ZZ= 2.8436 XY= -0.0015 XZ= 2.5548 YZ= -0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9603 YYY= 0.0059 ZZZ= -2.8172 XYY= -5.2229 XXY= -0.0056 XXZ= 1.5606 XZZ= 3.9989 YZZ= -0.0031 YYZ= -5.0487 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5552 YYYY= -455.3373 ZZZZ= -407.6966 XXXY= -0.0152 XXXZ= 19.1319 YYYX= -0.0013 YYYZ= -0.0009 ZZZX= -0.4843 ZZZY= 0.0103 XXYY= -253.8399 XXZZ= -216.7615 YYZZ= -138.1522 XXYZ= -0.0073 YYXZ= 3.4640 ZZXY= 0.0029 N-N= 6.604950205708D+02 E-N=-2.486083278351D+03 KE= 4.958259846750D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.416 -0.005 177.350 1.125 0.017 130.407 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001780121 -0.021427274 0.021769941 2 6 -0.019576229 0.000601078 -0.006849624 3 6 -0.019592575 -0.000588173 -0.006839692 4 6 -0.001770195 0.021437140 0.021762435 5 1 -0.003227054 0.005658333 -0.009293921 6 1 -0.003219238 -0.005662015 -0.009291201 7 6 0.018939391 0.018645697 0.000126838 8 1 -0.000643600 -0.000551452 -0.001838356 9 6 0.018935197 -0.018664546 0.000132191 10 1 -0.000643042 0.000550273 -0.001836136 11 1 0.004568551 -0.000182101 0.000220747 12 1 0.004566714 0.000184936 0.000218373 13 6 -0.000952257 0.009014041 0.012770654 14 1 -0.004964101 -0.001840906 -0.004978895 15 1 0.008801059 -0.000375609 -0.003218469 16 6 -0.000938419 -0.009000835 0.012788019 17 1 -0.004968651 0.001836326 -0.004981542 18 1 0.008790613 0.000367385 -0.003226319 19 8 -0.007356039 -0.017405904 -0.001437764 20 8 -0.007340018 0.017412706 -0.001434151 21 6 0.020612039 -0.000012824 -0.021291587 22 1 -0.007344610 0.000002192 -0.001536114 23 1 -0.000897414 0.000001531 0.008264570 ------------------------------------------------------------------- Cartesian Forces: Max 0.021769941 RMS 0.010035433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015179162 RMS 0.003632076 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 --- -0.04334 0.00049 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02289 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04252 0.04690 0.04954 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08173 0.08388 0.08750 0.09429 0.11133 Eigenvalues --- 0.11667 0.12072 0.12670 0.15415 0.16196 Eigenvalues --- 0.16878 0.18773 0.22952 0.23774 0.25410 Eigenvalues --- 0.25937 0.27436 0.28220 0.29700 0.30201 Eigenvalues --- 0.30834 0.31889 0.33115 0.33751 0.34975 Eigenvalues --- 0.34994 0.35868 0.35957 0.38582 0.38714 Eigenvalues --- 0.40542 0.40842 0.43179 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 R2 1 0.55282 0.55268 -0.18558 0.18554 -0.13842 D63 D21 D13 D11 D51 1 0.13786 -0.13785 0.11661 -0.11660 -0.11486 RFO step: Lambda0=4.204066596D-03 Lambda=-1.42796775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03216340 RMS(Int)= 0.00051931 Iteration 2 RMS(Cart)= 0.00053930 RMS(Int)= 0.00021926 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05253 0.00092 0.00000 0.17384 0.17401 4.22654 R2 2.64711 0.00396 0.00000 -0.01709 -0.01653 2.63058 R3 2.02848 0.00199 0.00000 0.00329 0.00329 2.03177 R4 2.66905 -0.00839 0.00000 -0.02628 -0.02647 2.64258 R5 2.62786 0.01517 0.00000 -0.00323 -0.00348 2.62438 R6 2.05903 -0.00087 0.00000 -0.00175 -0.00175 2.05728 R7 2.84870 0.00286 0.00000 0.00804 0.00816 2.85686 R8 4.05308 0.00092 0.00000 0.17380 0.17397 4.22705 R9 2.62781 0.01518 0.00000 -0.00320 -0.00345 2.62436 R10 2.05902 -0.00087 0.00000 -0.00174 -0.00174 2.05728 R11 2.84867 0.00286 0.00000 0.00804 0.00816 2.85683 R12 2.02846 0.00199 0.00000 0.00330 0.00330 2.03176 R13 2.66901 -0.00839 0.00000 -0.02626 -0.02645 2.64256 R14 2.05101 0.00115 0.00000 0.00261 0.00261 2.05363 R15 2.65765 -0.01391 0.00000 -0.00272 -0.00325 2.65440 R16 2.05102 0.00115 0.00000 0.00261 0.00261 2.05363 R17 2.09782 -0.00724 0.00000 -0.01595 -0.01595 2.08187 R18 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07782 R19 2.91199 0.00324 0.00000 0.02044 0.02036 2.93235 R20 4.29320 0.00202 0.00000 0.05698 0.05704 4.35024 R21 2.09784 -0.00724 0.00000 -0.01596 -0.01596 2.08187 R22 2.09493 -0.00777 0.00000 -0.01727 -0.01712 2.07781 R23 4.29238 0.00202 0.00000 0.05700 0.05706 4.34944 R24 2.74457 -0.01297 0.00000 -0.03726 -0.03730 2.70727 R25 2.74458 -0.01297 0.00000 -0.03728 -0.03732 2.70726 R26 2.07410 -0.00216 0.00000 -0.00073 -0.00099 2.07310 R27 2.07529 -0.00176 0.00000 0.00065 0.00065 2.07594 A1 1.88095 -0.00066 0.00000 -0.00874 -0.00870 1.87225 A2 1.53291 0.00296 0.00000 0.00526 0.00456 1.53747 A3 1.79100 0.00530 0.00000 0.01986 0.01970 1.81070 A4 2.30117 -0.00516 0.00000 -0.03944 -0.03923 2.26194 A5 1.90602 -0.00241 0.00000 -0.00169 -0.00185 1.90417 A6 1.94101 0.00405 0.00000 0.03589 0.03579 1.97680 A7 1.66886 0.00670 0.00000 0.03228 0.03205 1.70091 A8 1.71098 0.00004 0.00000 0.00545 0.00598 1.71696 A9 1.69720 -0.00309 0.00000 -0.03410 -0.03417 1.66304 A10 2.10640 -0.00134 0.00000 -0.01289 -0.01333 2.09307 A11 2.09766 -0.00056 0.00000 0.00015 0.00067 2.09833 A12 2.00363 0.00028 0.00000 0.01050 0.01045 2.01408 A13 1.66885 0.00670 0.00000 0.03227 0.03204 1.70089 A14 1.71095 0.00004 0.00000 0.00549 0.00602 1.71697 A15 1.69692 -0.00309 0.00000 -0.03408 -0.03415 1.66277 A16 2.10639 -0.00134 0.00000 -0.01289 -0.01333 2.09306 A17 2.09778 -0.00056 0.00000 0.00014 0.00065 2.09843 A18 2.00365 0.00028 0.00000 0.01051 0.01046 2.01410 A19 1.88085 -0.00066 0.00000 -0.00873 -0.00868 1.87217 A20 2.30129 -0.00516 0.00000 -0.03947 -0.03926 2.26203 A21 1.90601 -0.00241 0.00000 -0.00169 -0.00185 1.90416 A22 1.53282 0.00296 0.00000 0.00525 0.00454 1.53736 A23 1.79097 0.00530 0.00000 0.01991 0.01975 1.81073 A24 1.94102 0.00405 0.00000 0.03589 0.03579 1.97681 A25 2.11458 -0.00012 0.00000 -0.00874 -0.00882 2.10576 A26 2.05851 -0.00018 0.00000 0.00588 0.00564 2.06415 A27 2.09693 -0.00006 0.00000 -0.00188 -0.00203 2.09490 A28 2.05854 -0.00018 0.00000 0.00588 0.00565 2.06419 A29 2.11457 -0.00012 0.00000 -0.00875 -0.00883 2.10574 A30 2.09691 -0.00006 0.00000 -0.00187 -0.00202 2.09489 A31 1.88381 0.00027 0.00000 -0.00569 -0.00573 1.87808 A32 1.91808 -0.00006 0.00000 0.00349 0.00387 1.92195 A33 1.96886 -0.00114 0.00000 -0.00097 -0.00134 1.96752 A34 1.84599 -0.00038 0.00000 -0.00167 -0.00179 1.84420 A35 1.91233 0.00043 0.00000 -0.00307 -0.00279 1.90954 A36 1.93013 0.00091 0.00000 0.00748 0.00729 1.93743 A37 2.14674 -0.00056 0.00000 0.00469 0.00481 2.15155 A38 1.96890 -0.00114 0.00000 -0.00097 -0.00134 1.96756 A39 1.88373 0.00027 0.00000 -0.00569 -0.00573 1.87801 A40 1.91817 -0.00006 0.00000 0.00348 0.00386 1.92204 A41 1.91229 0.00043 0.00000 -0.00305 -0.00277 1.90952 A42 1.93014 0.00091 0.00000 0.00746 0.00728 1.93742 A43 1.84596 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A44 2.14691 -0.00056 0.00000 0.00470 0.00482 2.15174 A45 1.87452 0.00019 0.00000 -0.00416 -0.00416 1.87036 A46 1.87449 0.00019 0.00000 -0.00415 -0.00415 1.87034 A47 1.86182 0.00434 0.00000 0.01031 0.01037 1.87219 A48 1.89786 -0.00032 0.00000 0.00801 0.00778 1.90564 A49 1.88856 0.00122 0.00000 0.01825 0.01789 1.90645 A50 1.89788 -0.00032 0.00000 0.00799 0.00776 1.90563 A51 1.88855 0.00122 0.00000 0.01827 0.01790 1.90645 A52 2.02281 -0.00532 0.00000 -0.05782 -0.05762 1.96519 A53 1.07219 -0.00020 0.00000 -0.00559 -0.00579 1.06641 A54 1.81141 -0.00012 0.00000 -0.00152 -0.00153 1.80987 A55 1.81190 -0.00012 0.00000 -0.00157 -0.00158 1.81032 D1 -1.01713 0.00253 0.00000 0.01783 0.01759 -0.99954 D2 3.13456 0.00237 0.00000 0.02262 0.02230 -3.12633 D3 1.10265 0.00276 0.00000 0.01816 0.01776 1.12041 D4 1.31368 -0.00201 0.00000 -0.02484 -0.02490 1.28879 D5 -0.81782 -0.00217 0.00000 -0.02004 -0.02018 -0.83800 D6 -2.84972 -0.00178 0.00000 -0.02451 -0.02472 -2.87444 D7 -3.02771 0.00306 0.00000 0.01409 0.01415 -3.01356 D8 1.12398 0.00290 0.00000 0.01888 0.01887 1.14284 D9 -0.90793 0.00328 0.00000 0.01441 0.01433 -0.89360 D10 0.00024 0.00000 0.00000 -0.00002 -0.00002 0.00022 D11 1.80669 0.00082 0.00000 -0.02262 -0.02229 1.78440 D12 -1.93290 -0.00468 0.00000 -0.01801 -0.01776 -1.95065 D13 -1.80637 -0.00083 0.00000 0.02257 0.02224 -1.78413 D14 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D15 2.54368 -0.00551 0.00000 0.00458 0.00451 2.54818 D16 1.93346 0.00468 0.00000 0.01790 0.01765 1.95111 D17 -2.54328 0.00550 0.00000 -0.00469 -0.00462 -2.54790 D18 0.00032 0.00000 0.00000 -0.00009 -0.00009 0.00023 D19 1.95640 0.00004 0.00000 -0.01363 -0.01361 1.94279 D20 -0.03593 -0.00081 0.00000 -0.01262 -0.01254 -0.04847 D21 -2.71074 0.00638 0.00000 0.00875 0.00901 -2.70173 D22 -1.80807 -0.00100 0.00000 0.01939 0.01924 -1.78883 D23 1.16011 -0.00333 0.00000 -0.01172 -0.01204 1.14807 D24 -0.01377 0.00296 0.00000 0.04318 0.04304 0.02926 D25 2.95440 0.00063 0.00000 0.01208 0.01176 2.96616 D26 2.69910 -0.00135 0.00000 0.03967 0.03966 2.73876 D27 -0.61591 -0.00368 0.00000 0.00857 0.00838 -0.60753 D28 -1.17321 -0.00267 0.00000 -0.02754 -0.02712 -1.20033 D29 2.99474 -0.00268 0.00000 -0.01918 -0.01891 2.97584 D30 0.98955 -0.00235 0.00000 -0.01592 -0.01567 0.97388 D31 0.58682 0.00320 0.00000 -0.01039 -0.01020 0.57662 D32 -1.52841 0.00319 0.00000 -0.00203 -0.00199 -1.53040 D33 2.74958 0.00352 0.00000 0.00123 0.00125 2.75083 D34 -2.95955 -0.00123 0.00000 -0.01903 -0.01889 -2.97844 D35 1.20841 -0.00124 0.00000 -0.01067 -0.01068 1.19773 D36 -0.79679 -0.00091 0.00000 -0.00741 -0.00744 -0.80423 D37 1.01670 -0.00253 0.00000 -0.01783 -0.01758 0.99912 D38 -1.31417 0.00201 0.00000 0.02487 0.02493 -1.28924 D39 3.02723 -0.00306 0.00000 -0.01405 -0.01412 3.01311 D40 -3.13499 -0.00237 0.00000 -0.02262 -0.02229 3.12590 D41 0.81732 0.00217 0.00000 0.02008 0.02022 0.83753 D42 -1.12447 -0.00290 0.00000 -0.01884 -0.01883 -1.14330 D43 -1.10314 -0.00275 0.00000 -0.01813 -0.01774 -1.12088 D44 2.84917 0.00178 0.00000 0.02456 0.02477 2.87394 D45 0.90738 -0.00328 0.00000 -0.01436 -0.01427 0.89311 D46 -1.16001 0.00333 0.00000 0.01173 0.01205 -1.14796 D47 1.80821 0.00100 0.00000 -0.01937 -0.01922 1.78899 D48 -2.95427 -0.00063 0.00000 -0.01211 -0.01179 -2.96606 D49 0.01395 -0.00296 0.00000 -0.04321 -0.04306 -0.02911 D50 0.61570 0.00368 0.00000 -0.00854 -0.00836 0.60734 D51 -2.69927 0.00135 0.00000 -0.03965 -0.03964 -2.73890 D52 -2.99443 0.00268 0.00000 0.01915 0.01887 -2.97556 D53 -0.98920 0.00235 0.00000 0.01588 0.01563 -0.97358 D54 1.17345 0.00267 0.00000 0.02753 0.02710 1.20056 D55 1.52889 -0.00319 0.00000 0.00200 0.00196 1.53085 D56 -2.74907 -0.00352 0.00000 -0.00127 -0.00128 -2.75036 D57 -0.58642 -0.00320 0.00000 0.01038 0.01019 -0.57623 D58 -1.20825 0.00124 0.00000 0.01069 0.01069 -1.19756 D59 0.79697 0.00091 0.00000 0.00742 0.00745 0.80442 D60 2.95963 0.00124 0.00000 0.01907 0.01893 2.97855 D61 0.03543 0.00081 0.00000 0.01276 0.01268 0.04810 D62 -1.95678 -0.00004 0.00000 0.01373 0.01371 -1.94308 D63 2.71046 -0.00638 0.00000 -0.00865 -0.00892 2.70155 D64 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D65 -2.96997 0.00231 0.00000 0.03148 0.03177 -2.93820 D66 2.97008 -0.00231 0.00000 -0.03152 -0.03180 2.93827 D67 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00002 D68 1.72220 -0.00029 0.00000 0.02617 0.02619 1.74840 D69 -2.53182 -0.00021 0.00000 0.02032 0.02042 -2.51141 D70 -0.46283 0.00056 0.00000 0.01963 0.01989 -0.44294 D71 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00023 D72 2.09868 -0.00011 0.00000 -0.00996 -0.01001 2.08867 D73 -2.15639 0.00022 0.00000 -0.00945 -0.00960 -2.16599 D74 -2.09926 0.00011 0.00000 0.00999 0.01004 -2.08922 D75 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D76 2.02778 0.00033 0.00000 0.00053 0.00043 2.02821 D77 2.15576 -0.00022 0.00000 0.00949 0.00964 2.16540 D78 -2.02851 -0.00033 0.00000 -0.00048 -0.00038 -2.02889 D79 -0.00040 0.00000 0.00000 0.00003 0.00003 -0.00036 D80 0.50797 -0.00085 0.00000 -0.02440 -0.02453 0.48343 D81 -1.20970 -0.00074 0.00000 -0.02244 -0.02254 -1.23224 D82 -1.72152 0.00029 0.00000 -0.02622 -0.02624 -1.74777 D83 0.46363 -0.00056 0.00000 -0.01970 -0.01995 0.44368 D84 2.53256 0.00021 0.00000 -0.02037 -0.02046 2.51210 D85 -0.50833 0.00085 0.00000 0.02443 0.02456 -0.48378 D86 1.20851 0.00075 0.00000 0.02254 0.02264 1.23115 D87 -0.05635 -0.00149 0.00000 -0.02054 -0.02058 -0.07693 D88 1.98768 0.00029 0.00000 -0.00157 -0.00166 1.98602 D89 -2.08481 -0.00575 0.00000 -0.05615 -0.05648 -2.14129 D90 0.05654 0.00149 0.00000 0.02049 0.02053 0.07707 D91 -1.98748 -0.00029 0.00000 0.00151 0.00159 -1.98588 D92 2.08501 0.00575 0.00000 0.05609 0.05642 2.14143 D93 -0.45631 -0.00252 0.00000 -0.01363 -0.01378 -0.47009 D94 -1.56402 -0.00228 0.00000 -0.00734 -0.00729 -1.57131 D95 1.56458 0.00228 0.00000 0.00726 0.00721 1.57179 D96 0.45688 0.00252 0.00000 0.01355 0.01370 0.47057 D97 -2.58746 -0.00012 0.00000 -0.00319 -0.00329 -2.59075 D98 2.58802 0.00012 0.00000 0.00310 0.00320 2.59122 Item Value Threshold Converged? Maximum Force 0.015179 0.000450 NO RMS Force 0.003632 0.000300 NO Maximum Displacement 0.122274 0.001800 NO RMS Displacement 0.032164 0.001200 NO Predicted change in Energy=-5.094923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689736 -0.696348 -1.003112 2 6 0 1.134362 -1.360055 0.107967 3 6 0 1.134953 1.360033 0.106712 4 6 0 -0.689694 0.695694 -1.003631 5 1 0 -0.418616 -1.381980 -1.785661 6 1 0 -0.418592 1.380799 -1.786642 7 6 0 2.072640 -0.702906 -0.677180 8 1 0 2.657365 -1.247211 -1.413940 9 6 0 2.072907 0.701745 -0.677846 10 1 0 2.657831 1.245119 -1.415138 11 1 0 1.000056 2.435452 0.004395 12 1 0 0.999096 -2.435535 0.006765 13 6 0 0.709401 0.776586 1.434847 14 1 0 1.411994 1.142984 2.200227 15 1 0 -0.275689 1.170983 1.722985 16 6 0 0.709241 -0.775146 1.435614 17 1 0 1.412009 -1.140910 2.201140 18 1 0 -0.275826 -1.169043 1.724499 19 8 0 -1.746439 1.153611 -0.210490 20 8 0 -1.746698 -1.153623 -0.209870 21 6 0 -2.384244 0.000212 0.351018 22 1 0 -2.237385 0.000484 1.438182 23 1 0 -3.445826 0.000253 0.068477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236591 0.000000 3 C 2.964777 2.720088 0.000000 4 C 1.392042 2.964613 2.236860 0.000000 5 H 1.075165 2.449091 3.676042 2.236467 0.000000 6 H 2.236510 3.676070 2.449228 1.075161 2.762779 7 C 2.781545 1.388765 2.397803 3.113380 2.810022 8 H 3.416916 2.156032 3.380509 3.891791 3.101290 9 C 3.113303 2.397788 1.388752 2.781750 3.431741 10 H 3.891691 3.380493 2.156012 3.417181 4.062445 11 H 3.698465 3.799295 1.088666 2.626429 4.448564 12 H 2.626172 1.088667 3.799314 3.698311 2.516481 13 C 3.173446 2.550771 1.511770 2.812505 4.037759 14 H 4.249917 3.274116 2.122891 3.857702 5.061016 15 H 3.330159 3.317028 2.153599 2.798523 4.341502 16 C 2.812602 1.511784 2.550726 3.173374 3.466543 17 H 3.857746 2.122848 3.273852 4.249803 4.393619 18 H 2.799040 2.153669 3.317192 3.330349 3.519511 19 O 2.273151 3.836528 2.906139 1.398381 3.267032 20 O 1.398393 2.905881 3.837005 2.273167 2.073419 21 C 2.278205 3.780210 3.780681 2.278216 3.215516 22 H 2.973333 3.871591 3.872189 2.973401 3.951239 23 H 3.038024 4.778088 4.778494 3.037979 3.809514 6 7 8 9 10 6 H 0.000000 7 C 3.432050 0.000000 8 H 4.062863 1.086733 0.000000 9 C 2.810357 1.404650 2.163759 0.000000 10 H 3.101741 2.163753 2.492330 1.086734 0.000000 11 H 2.516479 3.385893 4.280229 2.149931 2.485998 12 H 4.448657 2.149949 2.486036 3.385895 4.280236 13 C 3.466328 2.916843 4.000738 2.515595 3.484008 14 H 4.393486 3.481843 4.508457 2.985766 3.825363 15 H 3.518795 3.845373 4.928566 3.391176 4.296376 16 C 4.037702 2.515546 3.483962 2.916763 4.000657 17 H 5.060882 2.985467 3.825052 3.481483 4.508068 18 H 4.341681 3.391259 4.296455 3.845472 4.928675 19 O 2.073414 4.271980 5.158074 3.874275 4.566962 20 O 3.267013 3.874128 4.566653 4.272093 5.158150 21 C 3.215493 4.627675 5.485341 4.627840 5.485582 22 H 3.951299 4.852404 5.800855 4.852623 5.801179 23 H 3.809399 5.612834 6.403333 5.612976 6.403548 11 12 13 14 15 11 H 0.000000 12 H 4.870988 0.000000 13 C 2.209641 3.527189 0.000000 14 H 2.581055 4.217530 1.101677 0.000000 15 H 2.485952 4.192548 1.099534 1.754086 0.000000 16 C 3.527167 2.209641 1.551732 2.181220 2.200020 17 H 4.217317 2.581053 2.181205 2.283895 2.902035 18 H 4.192734 2.485968 2.200009 2.901814 2.340027 19 O 3.038507 4.524061 2.980005 3.973332 2.429348 20 O 4.524603 3.038028 3.530329 4.589151 3.362081 21 C 4.183782 4.183104 3.368691 4.374577 2.774707 22 H 4.297189 4.296272 3.047276 3.899229 2.302049 23 H 5.069533 5.068945 4.442474 5.426657 3.762682 16 17 18 19 20 16 C 0.000000 17 H 1.101679 0.000000 18 H 1.099530 1.754070 0.000000 19 O 3.529890 4.588745 3.361787 0.000000 20 O 2.980352 3.973734 2.430121 2.307234 0.000000 21 C 3.368557 4.374545 2.774714 1.432625 1.432618 22 H 3.047000 3.899098 2.301627 2.070953 2.070945 23 H 4.442397 5.426700 3.762787 2.072673 2.072666 21 22 23 21 C 0.000000 22 H 1.097038 0.000000 23 H 1.098538 1.826588 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698109 0.696306 -0.994065 2 6 0 -1.141371 1.360052 0.091334 3 6 0 -1.141921 -1.360036 0.090207 4 6 0 0.698086 -0.695736 -0.994514 5 1 0 0.437966 1.381896 -1.780368 6 1 0 0.437979 -1.380883 -1.781209 7 6 0 -2.068559 0.702854 -0.706840 8 1 0 -2.642917 1.247117 -1.451742 9 6 0 -2.068805 -0.701796 -0.707438 10 1 0 -2.643344 -1.245213 -1.452819 11 1 0 -1.005596 -2.435459 -0.010156 12 1 0 -1.004711 2.435528 -0.008019 13 6 0 -0.735010 -0.776518 1.424141 14 1 0 -1.448247 -1.142884 2.179628 15 1 0 0.245953 -1.170891 1.726062 16 6 0 -0.734874 0.775214 1.424831 17 1 0 -1.448294 1.141010 2.180426 18 1 0 0.246048 1.169135 1.727460 19 8 0 1.743627 -1.153603 -0.186633 20 8 0 1.743858 1.153631 -0.186126 21 6 0 2.373499 -0.000170 0.383691 22 1 0 2.211433 -0.000389 1.468692 23 1 0 3.438933 -0.000215 0.116040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071256 1.0594402 0.9901097 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3734435145 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000023 0.006057 -0.000005 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504726070 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000575363 -0.009493920 0.008756223 2 6 -0.008406118 0.000408255 -0.003577189 3 6 -0.008413712 -0.000404400 -0.003575201 4 6 0.000578375 0.009497701 0.008754485 5 1 -0.001430189 0.002884023 -0.004090536 6 1 -0.001424933 -0.002886397 -0.004088334 7 6 0.008192548 0.005889430 0.001101603 8 1 -0.000668188 -0.000150233 -0.000992346 9 6 0.008190748 -0.005894697 0.001103109 10 1 -0.000667485 0.000149824 -0.000991038 11 1 0.002396192 0.000083195 0.000487355 12 1 0.002394972 -0.000082094 0.000485634 13 6 0.000177893 0.002794605 0.004839928 14 1 -0.001560375 -0.000606173 -0.001512976 15 1 0.003352313 0.000513946 -0.001843493 16 6 0.000182770 -0.002789532 0.004848271 17 1 -0.001562582 0.000604596 -0.001513153 18 1 0.003347923 -0.000519328 -0.001849209 19 8 -0.003948321 -0.005636737 -0.001340523 20 8 -0.003939654 0.005638828 -0.001336381 21 6 0.006997519 -0.000004932 -0.007635874 22 1 -0.003871790 0.000003396 0.000273713 23 1 -0.000493270 0.000000645 0.003695932 ------------------------------------------------------------------- Cartesian Forces: Max 0.009497701 RMS 0.004017835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005601266 RMS 0.001382375 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 --- -0.04196 0.00049 0.00053 0.00207 0.00373 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02288 0.02332 0.02500 Eigenvalues --- 0.02861 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05360 0.05573 0.06133 0.06362 Eigenvalues --- 0.08170 0.08345 0.08767 0.09376 0.11127 Eigenvalues --- 0.11662 0.12064 0.12666 0.15413 0.16200 Eigenvalues --- 0.16875 0.18784 0.22948 0.23771 0.25405 Eigenvalues --- 0.25928 0.27433 0.28216 0.29687 0.30201 Eigenvalues --- 0.30817 0.31888 0.33145 0.33764 0.34975 Eigenvalues --- 0.34995 0.35868 0.35957 0.38582 0.38714 Eigenvalues --- 0.40538 0.40841 0.43123 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 0.55632 0.55619 -0.18172 0.18169 0.14242 D21 R2 D13 D11 D51 1 -0.14241 -0.13465 0.11333 -0.11331 -0.11040 RFO step: Lambda0=6.930915464D-04 Lambda=-3.61963108D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02708311 RMS(Int)= 0.00035423 Iteration 2 RMS(Cart)= 0.00034764 RMS(Int)= 0.00016656 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22654 0.00090 0.00000 0.12385 0.12398 4.35053 R2 2.63058 0.00233 0.00000 -0.00756 -0.00715 2.62343 R3 2.03177 0.00078 0.00000 0.00259 0.00259 2.03435 R4 2.64258 -0.00209 0.00000 -0.01133 -0.01132 2.63126 R5 2.62438 0.00560 0.00000 -0.00437 -0.00449 2.61989 R6 2.05728 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R7 2.85686 0.00116 0.00000 0.00485 0.00489 2.86175 R8 4.22705 0.00090 0.00000 0.12373 0.12386 4.35092 R9 2.62436 0.00560 0.00000 -0.00435 -0.00447 2.61989 R10 2.05728 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R11 2.85683 0.00116 0.00000 0.00486 0.00490 2.86173 R12 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R13 2.64256 -0.00209 0.00000 -0.01132 -0.01131 2.63125 R14 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R15 2.65440 -0.00452 0.00000 0.00325 0.00298 2.65739 R16 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R17 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R18 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R19 2.93235 0.00126 0.00000 0.01149 0.01142 2.94377 R20 4.35024 0.00151 0.00000 0.07061 0.07060 4.42084 R21 2.08187 -0.00225 0.00000 -0.00710 -0.00710 2.07477 R22 2.07781 -0.00233 0.00000 -0.00869 -0.00870 2.06911 R23 4.34944 0.00151 0.00000 0.07089 0.07088 4.42032 R24 2.70727 -0.00386 0.00000 -0.01440 -0.01450 2.69277 R25 2.70726 -0.00386 0.00000 -0.01440 -0.01450 2.69275 R26 2.07310 -0.00053 0.00000 0.00221 0.00207 2.07517 R27 2.07594 -0.00047 0.00000 0.00040 0.00040 2.07634 A1 1.87225 -0.00033 0.00000 -0.00641 -0.00640 1.86586 A2 1.53747 0.00138 0.00000 0.00820 0.00770 1.54516 A3 1.81070 0.00227 0.00000 0.03096 0.03088 1.84158 A4 2.26194 -0.00235 0.00000 -0.03742 -0.03724 2.22470 A5 1.90417 -0.00093 0.00000 -0.00069 -0.00093 1.90325 A6 1.97680 0.00165 0.00000 0.02266 0.02218 1.99898 A7 1.70091 0.00289 0.00000 0.02309 0.02297 1.72388 A8 1.71696 0.00019 0.00000 0.01669 0.01691 1.73387 A9 1.66304 -0.00129 0.00000 -0.02505 -0.02502 1.63802 A10 2.09307 -0.00068 0.00000 -0.01193 -0.01236 2.08070 A11 2.09833 -0.00032 0.00000 0.00062 0.00086 2.09919 A12 2.01408 0.00022 0.00000 0.00490 0.00499 2.01908 A13 1.70089 0.00289 0.00000 0.02309 0.02297 1.72386 A14 1.71697 0.00019 0.00000 0.01672 0.01695 1.73392 A15 1.66277 -0.00129 0.00000 -0.02498 -0.02495 1.63782 A16 2.09306 -0.00068 0.00000 -0.01193 -0.01237 2.08069 A17 2.09843 -0.00032 0.00000 0.00059 0.00082 2.09926 A18 2.01410 0.00022 0.00000 0.00489 0.00499 2.01909 A19 1.87217 -0.00033 0.00000 -0.00638 -0.00637 1.86581 A20 2.26203 -0.00235 0.00000 -0.03746 -0.03728 2.22475 A21 1.90416 -0.00093 0.00000 -0.00068 -0.00092 1.90324 A22 1.53736 0.00138 0.00000 0.00821 0.00770 1.54506 A23 1.81073 0.00227 0.00000 0.03100 0.03093 1.84165 A24 1.97681 0.00165 0.00000 0.02266 0.02218 1.99899 A25 2.10576 -0.00009 0.00000 -0.00656 -0.00677 2.09899 A26 2.06415 -0.00013 0.00000 0.00329 0.00317 2.06733 A27 2.09490 0.00001 0.00000 -0.00319 -0.00346 2.09145 A28 2.06419 -0.00013 0.00000 0.00328 0.00317 2.06736 A29 2.10574 -0.00009 0.00000 -0.00656 -0.00677 2.09897 A30 2.09489 0.00001 0.00000 -0.00319 -0.00345 2.09144 A31 1.87808 0.00004 0.00000 -0.00055 -0.00058 1.87750 A32 1.92195 0.00003 0.00000 -0.00777 -0.00754 1.91441 A33 1.96752 -0.00038 0.00000 -0.00017 -0.00035 1.96717 A34 1.84420 -0.00013 0.00000 -0.00027 -0.00033 1.84387 A35 1.90954 0.00016 0.00000 -0.00217 -0.00201 1.90753 A36 1.93743 0.00029 0.00000 0.01060 0.01047 1.94790 A37 2.15155 0.00004 0.00000 0.00467 0.00447 2.15602 A38 1.96756 -0.00038 0.00000 -0.00018 -0.00036 1.96720 A39 1.87801 0.00004 0.00000 -0.00053 -0.00056 1.87744 A40 1.92204 0.00003 0.00000 -0.00781 -0.00757 1.91446 A41 1.90952 0.00016 0.00000 -0.00216 -0.00200 1.90752 A42 1.93742 0.00029 0.00000 0.01060 0.01047 1.94789 A43 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84387 A44 2.15174 0.00004 0.00000 0.00461 0.00440 2.15614 A45 1.87036 0.00010 0.00000 -0.00279 -0.00295 1.86741 A46 1.87034 0.00010 0.00000 -0.00278 -0.00294 1.86740 A47 1.87219 0.00157 0.00000 0.00298 0.00263 1.87482 A48 1.90564 -0.00011 0.00000 0.01101 0.01107 1.91671 A49 1.90645 0.00050 0.00000 0.01032 0.01024 1.91669 A50 1.90563 -0.00011 0.00000 0.01100 0.01106 1.91669 A51 1.90645 0.00050 0.00000 0.01033 0.01025 1.91670 A52 1.96519 -0.00218 0.00000 -0.04353 -0.04350 1.92169 A53 1.06641 -0.00022 0.00000 -0.00682 -0.00692 1.05949 A54 1.80987 -0.00016 0.00000 -0.00328 -0.00327 1.80661 A55 1.81032 -0.00016 0.00000 -0.00344 -0.00342 1.80690 D1 -0.99954 0.00105 0.00000 0.01190 0.01177 -0.98777 D2 -3.12633 0.00098 0.00000 0.01433 0.01399 -3.11234 D3 1.12041 0.00100 0.00000 0.01163 0.01140 1.13181 D4 1.28879 -0.00102 0.00000 -0.02651 -0.02655 1.26224 D5 -0.83800 -0.00109 0.00000 -0.02408 -0.02433 -0.86233 D6 -2.87444 -0.00107 0.00000 -0.02678 -0.02692 -2.90136 D7 -3.01356 0.00119 0.00000 0.00111 0.00120 -3.01236 D8 1.14284 0.00112 0.00000 0.00354 0.00342 1.14627 D9 -0.89360 0.00114 0.00000 0.00084 0.00083 -0.89277 D10 0.00022 0.00000 0.00000 -0.00007 -0.00007 0.00015 D11 1.78440 0.00044 0.00000 -0.01313 -0.01309 1.77131 D12 -1.95065 -0.00203 0.00000 -0.03251 -0.03233 -1.98298 D13 -1.78413 -0.00044 0.00000 0.01300 0.01296 -1.77116 D14 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D15 2.54818 -0.00247 0.00000 -0.01944 -0.01929 2.52889 D16 1.95111 0.00203 0.00000 0.03230 0.03212 1.98323 D17 -2.54790 0.00247 0.00000 0.01925 0.01910 -2.52880 D18 0.00023 0.00000 0.00000 -0.00013 -0.00014 0.00010 D19 1.94279 -0.00022 0.00000 -0.01922 -0.01916 1.92363 D20 -0.04847 -0.00056 0.00000 -0.02675 -0.02677 -0.07524 D21 -2.70173 0.00280 0.00000 0.01007 0.01060 -2.69114 D22 -1.78883 -0.00027 0.00000 0.02733 0.02732 -1.76151 D23 1.14807 -0.00143 0.00000 -0.00857 -0.00869 1.13937 D24 0.02926 0.00158 0.00000 0.05827 0.05808 0.08735 D25 2.96616 0.00042 0.00000 0.02237 0.02207 2.98824 D26 2.73876 -0.00045 0.00000 0.04255 0.04253 2.78129 D27 -0.60753 -0.00161 0.00000 0.00664 0.00652 -0.60100 D28 -1.20033 -0.00110 0.00000 -0.01935 -0.01914 -1.21947 D29 2.97584 -0.00110 0.00000 -0.01619 -0.01605 2.95979 D30 0.97388 -0.00098 0.00000 -0.01155 -0.01148 0.96240 D31 0.57662 0.00145 0.00000 -0.00742 -0.00730 0.56931 D32 -1.53040 0.00145 0.00000 -0.00426 -0.00421 -1.53461 D33 2.75083 0.00157 0.00000 0.00038 0.00036 2.75119 D34 -2.97844 -0.00070 0.00000 -0.02641 -0.02641 -3.00485 D35 1.19773 -0.00070 0.00000 -0.02325 -0.02332 1.17441 D36 -0.80423 -0.00058 0.00000 -0.01862 -0.01875 -0.82298 D37 0.99912 -0.00105 0.00000 -0.01179 -0.01166 0.98746 D38 -1.28924 0.00102 0.00000 0.02666 0.02670 -1.26255 D39 3.01311 -0.00119 0.00000 -0.00096 -0.00105 3.01206 D40 3.12590 -0.00098 0.00000 -0.01421 -0.01387 3.11203 D41 0.83753 0.00109 0.00000 0.02424 0.02448 0.86201 D42 -1.14330 -0.00112 0.00000 -0.00338 -0.00327 -1.14657 D43 -1.12088 -0.00099 0.00000 -0.01149 -0.01126 -1.13214 D44 2.87394 0.00107 0.00000 0.02695 0.02709 2.90103 D45 0.89311 -0.00114 0.00000 -0.00067 -0.00066 0.89245 D46 -1.14796 0.00143 0.00000 0.00858 0.00870 -1.13926 D47 1.78899 0.00027 0.00000 -0.02734 -0.02733 1.76166 D48 -2.96606 -0.00042 0.00000 -0.02241 -0.02211 -2.98817 D49 -0.02911 -0.00158 0.00000 -0.05833 -0.05814 -0.08725 D50 0.60734 0.00161 0.00000 -0.00657 -0.00645 0.60089 D51 -2.73890 0.00045 0.00000 -0.04249 -0.04247 -2.78138 D52 -2.97556 0.00110 0.00000 0.01610 0.01596 -2.95959 D53 -0.97358 0.00097 0.00000 0.01145 0.01138 -0.96220 D54 1.20056 0.00110 0.00000 0.01929 0.01908 1.21964 D55 1.53085 -0.00145 0.00000 0.00414 0.00410 1.53494 D56 -2.75036 -0.00157 0.00000 -0.00051 -0.00049 -2.75085 D57 -0.57623 -0.00145 0.00000 0.00733 0.00721 -0.56901 D58 -1.19756 0.00070 0.00000 0.02324 0.02331 -1.17425 D59 0.80442 0.00058 0.00000 0.01859 0.01872 0.82314 D60 2.97855 0.00070 0.00000 0.02643 0.02643 3.00498 D61 0.04810 0.00056 0.00000 0.02696 0.02698 0.07509 D62 -1.94308 0.00022 0.00000 0.01937 0.01932 -1.92376 D63 2.70155 -0.00279 0.00000 -0.00993 -0.01046 2.69109 D64 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D65 -2.93820 0.00116 0.00000 0.03607 0.03623 -2.90196 D66 2.93827 -0.00116 0.00000 -0.03613 -0.03629 2.90198 D67 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D68 1.74840 0.00022 0.00000 0.02823 0.02826 1.77666 D69 -2.51141 0.00021 0.00000 0.02362 0.02373 -2.48768 D70 -0.44294 0.00048 0.00000 0.02647 0.02669 -0.41625 D71 -0.00023 0.00000 0.00000 0.00005 0.00005 -0.00018 D72 2.08867 -0.00008 0.00000 -0.00221 -0.00225 2.08641 D73 -2.16599 0.00002 0.00000 0.00235 0.00227 -2.16372 D74 -2.08922 0.00008 0.00000 0.00234 0.00238 -2.08683 D75 -0.00032 0.00000 0.00000 0.00008 0.00008 -0.00024 D76 2.02821 0.00010 0.00000 0.00464 0.00460 2.03281 D77 2.16540 -0.00002 0.00000 -0.00220 -0.00212 2.16328 D78 -2.02889 -0.00010 0.00000 -0.00446 -0.00442 -2.03331 D79 -0.00036 0.00000 0.00000 0.00010 0.00011 -0.00026 D80 0.48343 -0.00062 0.00000 -0.03255 -0.03253 0.45090 D81 -1.23224 -0.00049 0.00000 -0.02916 -0.02916 -1.26140 D82 -1.74777 -0.00022 0.00000 -0.02842 -0.02845 -1.77622 D83 0.44368 -0.00048 0.00000 -0.02670 -0.02692 0.41676 D84 2.51210 -0.00021 0.00000 -0.02383 -0.02394 2.48816 D85 -0.48378 0.00062 0.00000 0.03265 0.03264 -0.45114 D86 1.23115 0.00049 0.00000 0.02953 0.02953 1.26067 D87 -0.07693 -0.00100 0.00000 -0.04309 -0.04326 -0.12019 D88 1.98602 -0.00030 0.00000 -0.02240 -0.02242 1.96360 D89 -2.14129 -0.00275 0.00000 -0.06263 -0.06269 -2.20397 D90 0.07707 0.00100 0.00000 0.04301 0.04318 0.12024 D91 -1.98588 0.00030 0.00000 0.02232 0.02233 -1.96355 D92 2.14143 0.00275 0.00000 0.06254 0.06260 2.20403 D93 -0.47009 -0.00102 0.00000 -0.01219 -0.01224 -0.48233 D94 -1.57131 -0.00075 0.00000 -0.00410 -0.00406 -1.57537 D95 1.57179 0.00074 0.00000 0.00388 0.00385 1.57564 D96 0.47057 0.00102 0.00000 0.01198 0.01203 0.48260 D97 -2.59075 -0.00014 0.00000 -0.00415 -0.00419 -2.59494 D98 2.59122 0.00014 0.00000 0.00394 0.00399 2.59521 Item Value Threshold Converged? Maximum Force 0.005601 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115879 0.001800 NO RMS Displacement 0.027042 0.001200 NO Predicted change in Energy=-1.621470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730843 -0.694471 -1.002233 2 6 0 1.167897 -1.363593 0.114545 3 6 0 1.168399 1.363558 0.113292 4 6 0 -0.730773 0.693787 -1.002784 5 1 0 -0.453148 -1.349651 -1.810037 6 1 0 -0.453019 1.348339 -1.811075 7 6 0 2.111161 -0.703669 -0.657998 8 1 0 2.678276 -1.245069 -1.411558 9 6 0 2.111401 0.702560 -0.658648 10 1 0 2.678709 1.243064 -1.412707 11 1 0 1.061276 2.441971 0.013037 12 1 0 1.060416 -2.442069 0.015362 13 6 0 0.719696 0.779581 1.436518 14 1 0 1.409222 1.142652 2.209929 15 1 0 -0.262533 1.182990 1.703640 16 6 0 0.719548 -0.778197 1.437276 17 1 0 1.409193 -1.140636 2.210877 18 1 0 -0.262695 -1.181143 1.705045 19 8 0 -1.796527 1.148565 -0.230700 20 8 0 -1.796718 -1.148534 -0.229888 21 6 0 -2.414509 0.000264 0.343751 22 1 0 -2.262710 0.000625 1.431343 23 1 0 -3.488612 0.000273 0.112329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302201 0.000000 3 C 3.014464 2.727151 0.000000 4 C 1.388258 3.014330 2.302406 0.000000 5 H 1.076534 2.516346 3.700015 2.214582 0.000000 6 H 2.214607 3.699994 2.516429 1.076532 2.697990 7 C 2.862790 1.386387 2.399399 3.185647 2.884470 8 H 3.477469 2.150414 3.377844 3.943079 3.158407 9 C 3.185608 2.399378 1.386385 2.862947 3.480543 10 H 3.943041 3.377826 2.150402 3.477687 4.085164 11 H 3.752296 3.808410 1.088348 2.701755 4.471407 12 H 2.701519 1.088347 3.808418 3.752142 2.610811 13 C 3.197561 2.557673 1.514362 2.839264 4.055776 14 H 4.274679 3.275689 2.121953 3.886205 5.083319 15 H 3.326548 3.325122 2.146947 2.789857 4.335497 16 C 2.839339 1.514372 2.557638 3.197508 3.499546 17 H 3.886244 2.121920 3.275490 4.274597 4.436187 18 H 2.790227 2.146991 3.325238 3.326680 3.524269 19 O 2.264449 3.901018 2.992547 1.392397 3.246546 20 O 1.392401 2.992294 3.901320 2.264454 2.083867 21 C 2.264743 3.840087 3.840431 2.264751 3.210610 22 H 2.958389 3.919708 3.920122 2.958425 3.950229 23 H 3.054539 4.852134 4.852452 3.054523 3.838206 6 7 8 9 10 6 H 0.000000 7 C 3.480709 0.000000 8 H 4.085387 1.087468 0.000000 9 C 2.884678 1.406229 2.163673 0.000000 10 H 3.158717 2.163669 2.488134 1.087468 0.000000 11 H 2.610844 3.383429 4.270647 2.139970 2.467025 12 H 4.471415 2.139980 2.467058 3.383423 4.270651 13 C 3.499373 2.919453 4.005843 2.516446 3.488644 14 H 4.436071 3.482331 4.519610 2.985879 3.839945 15 H 3.523755 3.843337 4.924255 3.383310 4.285573 16 C 4.055718 2.516409 3.488615 2.919383 4.005772 17 H 5.083201 2.985657 3.839728 3.482046 4.519299 18 H 4.335620 3.383363 4.285628 3.843399 4.924329 19 O 2.083869 4.345501 5.210353 3.956509 4.629666 20 O 3.246545 3.956350 4.629388 4.345548 5.210398 21 C 3.210612 4.688359 5.528871 4.688484 5.529065 22 H 3.950265 4.898175 5.834996 4.898329 5.835229 23 H 3.838175 5.696173 6.473299 5.696293 6.473492 11 12 13 14 15 11 H 0.000000 12 H 4.884040 0.000000 13 C 2.215066 3.537627 0.000000 14 H 2.575972 4.217584 1.097921 0.000000 15 H 2.489105 4.212070 1.094928 1.747204 0.000000 16 C 3.537614 2.215063 1.557778 2.182270 2.209454 17 H 4.217418 2.575978 2.182263 2.283288 2.907094 18 H 4.212214 2.489094 2.209443 2.906929 2.364134 19 O 3.146323 4.595142 3.040912 4.029086 2.469007 20 O 4.595527 3.145886 3.581463 4.634684 3.395329 21 C 4.260561 4.260039 3.409504 4.405518 2.806980 22 H 4.361266 4.360610 3.082457 3.923456 2.339410 23 H 5.164613 5.164116 4.480028 5.449196 3.786644 16 17 18 19 20 16 C 0.000000 17 H 1.097921 0.000000 18 H 1.094928 1.747202 0.000000 19 O 3.581227 4.634478 3.395186 0.000000 20 O 3.041082 4.029300 2.469465 2.297100 0.000000 21 C 3.409415 4.405508 2.806982 1.424953 1.424944 22 H 3.082281 3.923393 2.339134 2.073037 2.073018 23 H 4.479967 5.449226 3.786691 2.073498 2.073493 21 22 23 21 C 0.000000 22 H 1.098135 0.000000 23 H 1.098751 1.800732 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745956 0.694310 -0.983261 2 6 0 -1.181510 1.363580 0.083079 3 6 0 -1.181897 -1.363571 0.082339 4 6 0 0.745943 -0.693948 -0.983546 5 1 0 0.489577 1.349325 -1.798215 6 1 0 0.489556 -1.348665 -1.798735 7 6 0 -2.104116 0.703474 -0.713871 8 1 0 -2.651238 1.244710 -1.482185 9 6 0 -2.104297 -0.702755 -0.714256 10 1 0 -2.651566 -1.243424 -1.482866 11 1 0 -1.072143 -2.442000 -0.014856 12 1 0 -1.071491 2.442040 -0.013452 13 6 0 -0.768157 -0.779324 1.416793 14 1 0 -1.477769 -1.142271 2.171877 15 1 0 0.206721 -1.182648 1.709725 16 6 0 -0.768076 0.778453 1.417253 17 1 0 -1.477833 1.141017 2.172385 18 1 0 0.206775 1.181486 1.710678 19 8 0 1.791042 -1.148540 -0.183620 20 8 0 1.791143 1.148559 -0.183246 21 6 0 2.393672 -0.000107 0.406659 22 1 0 2.213330 -0.000264 1.489884 23 1 0 3.473488 -0.000123 0.203557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111495 1.0259413 0.9602652 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3309617847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000067 0.005008 -0.000012 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506452601 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465187 -0.001287635 0.001053019 2 6 -0.000898241 -0.000063873 -0.000512674 3 6 -0.000898680 0.000062905 -0.000513785 4 6 0.000463380 0.001288021 0.001050862 5 1 -0.000249292 0.000349790 -0.000514566 6 1 -0.000247767 -0.000350438 -0.000514163 7 6 0.001268689 0.000219964 0.000017309 8 1 -0.000001930 0.000008766 -0.000051739 9 6 0.001266915 -0.000218814 0.000017116 10 1 -0.000001727 -0.000008627 -0.000051485 11 1 0.000275658 0.000079627 0.000316919 12 1 0.000275767 -0.000079307 0.000316009 13 6 0.000442801 -0.000046753 0.000429920 14 1 -0.000001099 -0.000011065 0.000038837 15 1 0.000207505 0.000216388 -0.000411675 16 6 0.000442351 0.000047309 0.000431909 17 1 -0.000002316 0.000010801 0.000039680 18 1 0.000207351 -0.000218652 -0.000414870 19 8 -0.001311490 -0.000045052 -0.000326116 20 8 -0.001310779 0.000044298 -0.000325100 21 6 -0.000118381 -0.000000505 -0.000635833 22 1 -0.000227954 0.000002773 0.000345911 23 1 -0.000045947 0.000000079 0.000214514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001311490 RMS 0.000514652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958633 RMS 0.000239434 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04116 0.00050 0.00053 0.00207 0.00373 Eigenvalues --- 0.00744 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01765 0.01954 0.02287 0.02329 0.02499 Eigenvalues --- 0.02856 0.03065 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04686 0.04973 0.05224 Eigenvalues --- 0.05235 0.05356 0.05418 0.06136 0.06360 Eigenvalues --- 0.08161 0.08287 0.08770 0.09301 0.11108 Eigenvalues --- 0.11644 0.12038 0.12654 0.15405 0.16191 Eigenvalues --- 0.16866 0.18773 0.22902 0.23765 0.25391 Eigenvalues --- 0.25894 0.27431 0.28196 0.29665 0.30201 Eigenvalues --- 0.30799 0.31877 0.33145 0.33758 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40531 0.40824 0.43036 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D21 1 0.55856 0.55847 -0.17881 0.17879 -0.14478 D63 R2 D13 D11 D27 1 0.14478 -0.13278 0.11093 -0.11090 0.10569 RFO step: Lambda0=2.139726134D-06 Lambda=-2.08205807D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861679 RMS(Int)= 0.00009239 Iteration 2 RMS(Cart)= 0.00008459 RMS(Int)= 0.00005315 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35053 0.00063 0.00000 0.02203 0.02205 4.37258 R2 2.62343 0.00083 0.00000 0.00191 0.00199 2.62542 R3 2.03435 0.00011 0.00000 0.00052 0.00052 2.03487 R4 2.63126 0.00052 0.00000 0.00093 0.00101 2.63226 R5 2.61989 0.00096 0.00000 0.00047 0.00047 2.62036 R6 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 R7 2.86175 0.00008 0.00000 0.00073 0.00069 2.86244 R8 4.35092 0.00063 0.00000 0.02145 0.02147 4.37239 R9 2.61989 0.00096 0.00000 0.00049 0.00050 2.62038 R10 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R11 2.86173 0.00008 0.00000 0.00076 0.00072 2.86245 R12 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R13 2.63125 0.00052 0.00000 0.00097 0.00105 2.63230 R14 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R15 2.65739 -0.00007 0.00000 0.00183 0.00183 2.65922 R16 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R17 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R18 2.06911 0.00016 0.00000 -0.00016 -0.00023 2.06889 R19 2.94377 -0.00003 0.00000 0.00036 0.00030 2.94407 R20 4.42084 0.00049 0.00000 -0.01160 -0.01161 4.40923 R21 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R22 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06889 R23 4.42032 0.00049 0.00000 -0.01112 -0.01112 4.40920 R24 2.69277 -0.00014 0.00000 0.00076 0.00073 2.69350 R25 2.69275 -0.00014 0.00000 0.00078 0.00075 2.69350 R26 2.07517 0.00025 0.00000 0.00183 0.00187 2.07705 R27 2.07634 0.00000 0.00000 -0.00098 -0.00098 2.07536 A1 1.86586 -0.00010 0.00000 -0.00140 -0.00141 1.86445 A2 1.54516 0.00013 0.00000 -0.00046 -0.00050 1.54466 A3 1.84158 0.00052 0.00000 0.01929 0.01934 1.86092 A4 2.22470 -0.00023 0.00000 -0.00764 -0.00764 2.21706 A5 1.90325 -0.00016 0.00000 -0.00081 -0.00094 1.90231 A6 1.99898 0.00010 0.00000 -0.00074 -0.00079 1.99819 A7 1.72388 0.00057 0.00000 0.00443 0.00446 1.72833 A8 1.73387 0.00002 0.00000 0.00596 0.00595 1.73982 A9 1.63802 -0.00026 0.00000 -0.00366 -0.00369 1.63433 A10 2.08070 -0.00004 0.00000 -0.00054 -0.00057 2.08013 A11 2.09919 -0.00011 0.00000 -0.00061 -0.00061 2.09858 A12 2.01908 0.00000 0.00000 -0.00183 -0.00181 2.01726 A13 1.72386 0.00057 0.00000 0.00451 0.00453 1.72839 A14 1.73392 0.00002 0.00000 0.00593 0.00593 1.73985 A15 1.63782 -0.00026 0.00000 -0.00346 -0.00349 1.63433 A16 2.08069 -0.00004 0.00000 -0.00054 -0.00057 2.08012 A17 2.09926 -0.00011 0.00000 -0.00069 -0.00069 2.09856 A18 2.01909 0.00000 0.00000 -0.00186 -0.00185 2.01725 A19 1.86581 -0.00010 0.00000 -0.00130 -0.00131 1.86450 A20 2.22475 -0.00023 0.00000 -0.00774 -0.00773 2.21702 A21 1.90324 -0.00016 0.00000 -0.00084 -0.00096 1.90228 A22 1.54506 0.00013 0.00000 -0.00029 -0.00033 1.54473 A23 1.84165 0.00052 0.00000 0.01927 0.01932 1.86097 A24 1.99899 0.00010 0.00000 -0.00078 -0.00083 1.99816 A25 2.09899 0.00007 0.00000 0.00009 0.00009 2.09908 A26 2.06733 -0.00010 0.00000 0.00024 0.00024 2.06756 A27 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A28 2.06736 -0.00010 0.00000 0.00020 0.00019 2.06755 A29 2.09897 0.00007 0.00000 0.00011 0.00011 2.09908 A30 2.09144 0.00001 0.00000 -0.00059 -0.00058 2.09086 A31 1.87750 -0.00004 0.00000 0.00161 0.00163 1.87912 A32 1.91441 0.00000 0.00000 -0.00497 -0.00500 1.90941 A33 1.96717 0.00007 0.00000 0.00046 0.00048 1.96765 A34 1.84387 0.00003 0.00000 0.00028 0.00030 1.84417 A35 1.90753 0.00000 0.00000 -0.00002 -0.00004 1.90749 A36 1.94790 -0.00006 0.00000 0.00264 0.00264 1.95054 A37 2.15602 0.00020 0.00000 -0.00280 -0.00283 2.15318 A38 1.96720 0.00007 0.00000 0.00043 0.00045 1.96765 A39 1.87744 -0.00004 0.00000 0.00166 0.00168 1.87913 A40 1.91446 0.00000 0.00000 -0.00502 -0.00505 1.90941 A41 1.90752 0.00000 0.00000 -0.00001 -0.00003 1.90749 A42 1.94789 -0.00006 0.00000 0.00265 0.00265 1.95054 A43 1.84387 0.00003 0.00000 0.00028 0.00030 1.84417 A44 2.15614 0.00020 0.00000 -0.00292 -0.00295 2.15319 A45 1.86741 -0.00004 0.00000 -0.00130 -0.00157 1.86584 A46 1.86740 -0.00004 0.00000 -0.00130 -0.00157 1.86584 A47 1.87482 0.00037 0.00000 -0.00177 -0.00204 1.87278 A48 1.91671 -0.00022 0.00000 0.00262 0.00276 1.91946 A49 1.91669 -0.00005 0.00000 -0.00022 -0.00017 1.91652 A50 1.91669 -0.00022 0.00000 0.00263 0.00276 1.91945 A51 1.91670 -0.00005 0.00000 -0.00023 -0.00019 1.91651 A52 1.92169 0.00017 0.00000 -0.00298 -0.00306 1.91863 A53 1.05949 -0.00017 0.00000 0.00574 0.00573 1.06522 A54 1.80661 0.00013 0.00000 0.01667 0.01660 1.82321 A55 1.80690 0.00013 0.00000 0.01643 0.01637 1.82326 D1 -0.98777 0.00012 0.00000 0.00193 0.00193 -0.98584 D2 -3.11234 -0.00001 0.00000 -0.00047 -0.00049 -3.11283 D3 1.13181 0.00004 0.00000 0.00126 0.00125 1.13306 D4 1.26224 -0.00010 0.00000 -0.00669 -0.00669 1.25555 D5 -0.86233 -0.00022 0.00000 -0.00909 -0.00911 -0.87144 D6 -2.90136 -0.00017 0.00000 -0.00736 -0.00738 -2.90874 D7 -3.01236 0.00010 0.00000 -0.00564 -0.00561 -3.01797 D8 1.14627 -0.00003 0.00000 -0.00804 -0.00804 1.13823 D9 -0.89277 0.00003 0.00000 -0.00631 -0.00630 -0.89907 D10 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D11 1.77131 -0.00001 0.00000 -0.00521 -0.00523 1.76608 D12 -1.98298 -0.00048 0.00000 -0.02146 -0.02148 -2.00446 D13 -1.77116 0.00001 0.00000 0.00524 0.00526 -1.76590 D14 -0.00001 0.00000 0.00000 0.00015 0.00015 0.00015 D15 2.52889 -0.00047 0.00000 -0.01610 -0.01610 2.51279 D16 1.98323 0.00048 0.00000 0.02121 0.02123 2.00446 D17 -2.52880 0.00047 0.00000 0.01612 0.01612 -2.51268 D18 0.00010 0.00000 0.00000 -0.00013 -0.00013 -0.00004 D19 1.92363 -0.00005 0.00000 -0.01824 -0.01819 1.90545 D20 -0.07524 -0.00013 0.00000 -0.02601 -0.02602 -0.10126 D21 -2.69114 0.00039 0.00000 -0.00964 -0.00960 -2.70074 D22 -1.76151 -0.00012 0.00000 -0.00018 -0.00019 -1.76171 D23 1.13937 -0.00022 0.00000 -0.00147 -0.00149 1.13789 D24 0.08735 0.00024 0.00000 0.00950 0.00950 0.09685 D25 2.98824 0.00014 0.00000 0.00821 0.00821 2.99645 D26 2.78129 -0.00014 0.00000 0.00158 0.00159 2.78288 D27 -0.60100 -0.00024 0.00000 0.00028 0.00029 -0.60071 D28 -1.21947 -0.00021 0.00000 -0.00313 -0.00315 -1.22262 D29 2.95979 -0.00023 0.00000 -0.00450 -0.00452 2.95527 D30 0.96240 -0.00024 0.00000 -0.00317 -0.00320 0.95920 D31 0.56931 0.00028 0.00000 -0.00029 -0.00029 0.56902 D32 -1.53461 0.00026 0.00000 -0.00166 -0.00167 -1.53628 D33 2.75119 0.00025 0.00000 -0.00033 -0.00035 2.75084 D34 -3.00485 -0.00010 0.00000 -0.00765 -0.00764 -3.01249 D35 1.17441 -0.00012 0.00000 -0.00902 -0.00902 1.16540 D36 -0.82298 -0.00013 0.00000 -0.00769 -0.00770 -0.83067 D37 0.98746 -0.00012 0.00000 -0.00168 -0.00169 0.98578 D38 -1.26255 0.00010 0.00000 0.00695 0.00695 -1.25560 D39 3.01206 -0.00010 0.00000 0.00589 0.00586 3.01792 D40 3.11203 0.00001 0.00000 0.00073 0.00075 3.11278 D41 0.86201 0.00022 0.00000 0.00936 0.00939 0.87140 D42 -1.14657 0.00003 0.00000 0.00831 0.00830 -1.13827 D43 -1.13214 -0.00004 0.00000 -0.00099 -0.00098 -1.13312 D44 2.90103 0.00017 0.00000 0.00764 0.00766 2.90869 D45 0.89245 -0.00003 0.00000 0.00658 0.00657 0.89902 D46 -1.13926 0.00022 0.00000 0.00140 0.00141 -1.13785 D47 1.76166 0.00012 0.00000 0.00003 0.00004 1.76170 D48 -2.98817 -0.00014 0.00000 -0.00831 -0.00830 -2.99647 D49 -0.08725 -0.00024 0.00000 -0.00968 -0.00968 -0.09693 D50 0.60089 0.00024 0.00000 -0.00009 -0.00010 0.60079 D51 -2.78138 0.00014 0.00000 -0.00146 -0.00147 -2.78285 D52 -2.95959 0.00023 0.00000 0.00436 0.00437 -2.95522 D53 -0.96220 0.00024 0.00000 0.00302 0.00304 -0.95915 D54 1.21964 0.00021 0.00000 0.00301 0.00303 1.22267 D55 1.53494 -0.00026 0.00000 0.00132 0.00132 1.53626 D56 -2.75085 -0.00025 0.00000 -0.00003 -0.00001 -2.75086 D57 -0.56901 -0.00028 0.00000 -0.00003 -0.00002 -0.56904 D58 -1.17425 0.00012 0.00000 0.00894 0.00894 -1.16531 D59 0.82314 0.00013 0.00000 0.00760 0.00761 0.83076 D60 3.00498 0.00010 0.00000 0.00760 0.00760 3.01257 D61 0.07509 0.00013 0.00000 0.02622 0.02623 0.10132 D62 -1.92376 0.00005 0.00000 0.01836 0.01830 -1.90546 D63 2.69109 -0.00039 0.00000 0.00958 0.00954 2.70063 D64 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D65 -2.90196 0.00009 0.00000 0.00119 0.00119 -2.90077 D66 2.90198 -0.00009 0.00000 -0.00127 -0.00127 2.90071 D67 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D68 1.77666 0.00016 0.00000 0.00608 0.00603 1.78268 D69 -2.48768 0.00013 0.00000 0.00570 0.00567 -2.48201 D70 -0.41625 0.00011 0.00000 0.00727 0.00723 -0.40902 D71 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D72 2.08641 0.00000 0.00000 0.00254 0.00256 2.08898 D73 -2.16372 -0.00001 0.00000 0.00445 0.00448 -2.15924 D74 -2.08683 0.00001 0.00000 -0.00213 -0.00215 -2.08898 D75 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D76 2.03281 0.00000 0.00000 0.00214 0.00215 2.03497 D77 2.16328 0.00001 0.00000 -0.00402 -0.00405 2.15923 D78 -2.03331 0.00000 0.00000 -0.00165 -0.00167 -2.03498 D79 -0.00026 0.00000 0.00000 0.00025 0.00025 -0.00001 D80 0.45090 -0.00014 0.00000 -0.00780 -0.00776 0.44314 D81 -1.26140 -0.00019 0.00000 -0.01890 -0.01893 -1.28033 D82 -1.77622 -0.00016 0.00000 -0.00651 -0.00645 -1.78267 D83 0.41676 -0.00011 0.00000 -0.00776 -0.00772 0.40904 D84 2.48816 -0.00013 0.00000 -0.00617 -0.00614 2.48202 D85 -0.45114 0.00014 0.00000 0.00803 0.00799 -0.44315 D86 1.26067 0.00019 0.00000 0.01952 0.01956 1.28024 D87 -0.12019 -0.00024 0.00000 -0.04182 -0.04184 -0.16203 D88 1.96360 -0.00041 0.00000 -0.03823 -0.03817 1.92542 D89 -2.20397 -0.00037 0.00000 -0.04038 -0.04032 -2.24429 D90 0.12024 0.00024 0.00000 0.04174 0.04176 0.16201 D91 -1.96355 0.00041 0.00000 0.03815 0.03810 -1.92545 D92 2.20403 0.00037 0.00000 0.04031 0.04024 2.24427 D93 -0.48233 -0.00016 0.00000 0.00479 0.00497 -0.47736 D94 -1.57537 -0.00002 0.00000 -0.00601 -0.00603 -1.58140 D95 1.57564 0.00002 0.00000 0.00578 0.00580 1.58143 D96 0.48260 0.00016 0.00000 -0.00503 -0.00521 0.47740 D97 -2.59494 -0.00007 0.00000 0.00528 0.00538 -2.58957 D98 2.59521 0.00007 0.00000 -0.00553 -0.00562 2.58958 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042926 0.001800 NO RMS Displacement 0.008603 0.001200 NO Predicted change in Energy=-1.050302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738892 -0.695013 -1.000961 2 6 0 1.173870 -1.364494 0.115787 3 6 0 1.174109 1.364390 0.114477 4 6 0 -0.738732 0.694297 -1.001563 5 1 0 -0.457813 -1.343861 -1.813059 6 1 0 -0.457612 1.342342 -1.814293 7 6 0 2.118364 -0.704107 -0.655304 8 1 0 2.686027 -1.244944 -1.408929 9 6 0 2.118516 0.703093 -0.655959 10 1 0 2.686301 1.243105 -1.410083 11 1 0 1.073055 2.443889 0.019170 12 1 0 1.072564 -2.444055 0.021470 13 6 0 0.723594 0.779588 1.437158 14 1 0 1.410314 1.142647 2.213166 15 1 0 -0.258978 1.185621 1.698486 16 6 0 0.723461 -0.778349 1.437904 17 1 0 1.410123 -1.140779 2.214259 18 1 0 -0.259182 -1.183964 1.699629 19 8 0 -1.819153 1.148078 -0.248508 20 8 0 -1.819363 -1.147927 -0.247492 21 6 0 -2.424102 0.000393 0.341782 22 1 0 -2.250665 0.000850 1.427138 23 1 0 -3.502699 0.000395 0.135044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.313869 0.000000 3 C 3.024056 2.728885 0.000000 4 C 1.389310 3.024093 2.313770 0.000000 5 H 1.076807 2.526512 3.703133 2.211680 0.000000 6 H 2.211660 3.703229 2.526491 1.076810 2.686203 7 C 2.878102 1.386637 2.400596 3.199754 2.895923 8 H 3.492697 2.150737 3.378652 3.956713 3.171252 9 C 3.199767 2.400596 1.386647 2.878088 3.488033 10 H 3.956719 3.378653 2.150749 3.492697 4.091483 11 H 3.765172 3.810942 1.088399 2.717635 4.477463 12 H 2.717699 1.088398 3.810934 3.765189 2.630205 13 C 3.202771 2.558488 1.514742 2.844826 4.058161 14 H 4.280969 3.277295 2.123549 3.892802 5.087545 15 H 3.324773 3.325820 2.143544 2.786006 4.332294 16 C 2.844905 1.514737 2.558491 3.202764 3.504850 17 H 3.892893 2.123547 3.277295 4.280957 4.444066 18 H 2.786106 2.143545 3.325829 3.324797 3.521932 19 O 2.264980 3.924782 3.022939 1.392953 3.242041 20 O 1.392933 3.022964 3.924746 2.264989 2.084036 21 C 2.264174 3.854789 3.854773 2.264189 3.211955 22 H 2.943696 3.912958 3.912978 2.943705 3.939726 23 H 3.068017 4.871713 4.871697 3.068043 3.856613 6 7 8 9 10 6 H 0.000000 7 C 3.488103 0.000000 8 H 4.091557 1.087519 0.000000 9 C 2.896000 1.407199 2.164227 0.000000 10 H 3.171344 2.164227 2.488049 1.087518 0.000000 11 H 2.630197 3.384887 4.271842 2.139897 2.467227 12 H 4.477529 2.139892 2.467219 3.384888 4.271842 13 C 3.504837 2.919782 4.006256 2.516505 3.489105 14 H 4.444036 3.484243 4.521903 2.987747 3.842677 15 H 3.521880 3.842285 4.923082 3.380639 4.282660 16 C 4.058208 2.516503 3.489103 2.919779 4.006251 17 H 5.087589 2.987755 3.842691 3.484226 4.521879 18 H 4.332349 3.380635 4.282652 3.842294 4.923093 19 O 2.084038 4.370367 5.231613 3.983625 4.653751 20 O 3.242016 3.983588 4.653696 4.370356 5.231601 21 C 3.211942 4.703669 5.543399 4.703685 5.543427 22 H 3.939735 4.891006 5.828053 4.891030 5.828092 23 H 3.856590 5.719905 6.498850 5.719924 6.498882 11 12 13 14 15 11 H 0.000000 12 H 4.887944 0.000000 13 C 2.214206 3.538055 0.000000 14 H 2.573051 4.216876 1.097991 0.000000 15 H 2.485488 4.214254 1.094807 1.747364 0.000000 16 C 3.538056 2.214212 1.557937 2.182436 2.211395 17 H 4.216856 2.573092 2.182433 2.283426 2.909305 18 H 4.214275 2.485477 2.211397 2.909305 2.369586 19 O 3.180510 4.619344 3.072917 4.060705 2.495264 20 O 4.619343 3.180492 3.608322 4.661800 3.415711 21 C 4.278418 4.278388 3.422716 4.416964 2.816589 22 H 4.358661 4.358591 3.074532 3.914628 2.333266 23 H 5.188604 5.188571 4.490456 5.455367 3.790888 16 17 18 19 20 16 C 0.000000 17 H 1.097992 0.000000 18 H 1.094811 1.747366 0.000000 19 O 3.608323 4.661793 3.415724 0.000000 20 O 3.072963 4.060769 2.495345 2.296006 0.000000 21 C 3.422730 4.416982 2.816617 1.425338 1.425340 22 H 3.074523 3.914619 2.333247 2.076084 2.076077 23 H 4.490469 5.455385 3.790915 2.073311 2.073306 21 22 23 21 C 0.000000 22 H 1.099126 0.000000 23 H 1.098231 1.799193 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755696 0.694638 -0.975620 2 6 0 -1.191461 1.364444 0.079810 3 6 0 -1.191423 -1.364440 0.079767 4 6 0 0.755674 -0.694672 -0.975578 5 1 0 0.500366 1.343081 -1.796497 6 1 0 0.500435 -1.343122 -1.796484 7 6 0 -2.111058 0.703604 -0.720436 8 1 0 -2.654667 1.244035 -1.491877 9 6 0 -2.111068 -0.703595 -0.720438 10 1 0 -2.654691 -1.244014 -1.491878 11 1 0 -1.087315 -2.443973 -0.011795 12 1 0 -1.087318 2.443972 -0.011762 13 6 0 -0.782984 -0.778980 1.415752 14 1 0 -1.493854 -1.141748 2.169839 15 1 0 0.190873 -1.184793 1.708190 16 6 0 -0.783009 0.778958 1.415774 17 1 0 -1.493894 1.141678 2.169872 18 1 0 0.190837 1.184793 1.708234 19 8 0 1.811796 -1.147996 -0.188543 20 8 0 1.811776 1.148010 -0.188593 21 6 0 2.397690 0.000024 0.420034 22 1 0 2.190039 0.000053 1.499367 23 1 0 3.482281 0.000035 0.247487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107282 1.0157644 0.9512556 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9499423072 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000134 0.001978 -0.000027 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506561832 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000271173 0.000225221 0.000037290 2 6 0.000354423 0.000044273 -0.000033129 3 6 0.000359551 -0.000047420 -0.000031095 4 6 -0.000280093 -0.000224724 0.000032772 5 1 0.000049454 -0.000005108 0.000042159 6 1 0.000050909 0.000005229 0.000043705 7 6 -0.000040560 -0.000054028 0.000018669 8 1 0.000011575 -0.000006167 0.000018842 9 6 -0.000046891 0.000056287 0.000018248 10 1 0.000011322 0.000006458 0.000018681 11 1 -0.000034421 -0.000005304 0.000006443 12 1 -0.000033132 0.000005065 0.000007660 13 6 -0.000003971 -0.000013611 0.000026297 14 1 0.000021904 -0.000002694 -0.000050316 15 1 -0.000012858 -0.000091846 0.000074025 16 6 -0.000005421 0.000013966 0.000027075 17 1 0.000021342 0.000002255 -0.000050571 18 1 -0.000011394 0.000092407 0.000073143 19 8 -0.000154173 -0.000148112 0.000244809 20 8 -0.000158316 0.000146664 0.000244416 21 6 -0.000102400 0.000000347 -0.000608607 22 1 0.000196628 0.000000336 -0.000131331 23 1 0.000077698 0.000000507 -0.000029183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608607 RMS 0.000133587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318735 RMS 0.000061271 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00725 0.01372 0.01394 0.01479 0.01502 Eigenvalues --- 0.01802 0.01954 0.02287 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04014 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06359 Eigenvalues --- 0.08155 0.08267 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12033 0.12651 0.15397 0.16183 Eigenvalues --- 0.16858 0.18760 0.22852 0.23761 0.25383 Eigenvalues --- 0.25876 0.27428 0.28166 0.29661 0.30201 Eigenvalues --- 0.30798 0.31873 0.33139 0.33753 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40528 0.40817 0.43037 Eigenvectors required to have negative eigenvalues: R1 R8 D17 D15 D63 1 0.56315 0.56291 -0.17265 0.17264 0.14687 D21 R2 D13 D11 D27 1 -0.14687 -0.13308 0.11258 -0.11256 0.10559 RFO step: Lambda0=2.279841125D-06 Lambda=-7.40726614D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195197 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37258 0.00023 0.00000 -0.00282 -0.00282 4.36976 R2 2.62542 -0.00014 0.00000 0.00066 0.00066 2.62607 R3 2.03487 -0.00002 0.00000 0.00004 0.00004 2.03491 R4 2.63226 0.00000 0.00000 -0.00008 -0.00008 2.63218 R5 2.62036 -0.00007 0.00000 0.00041 0.00041 2.62077 R6 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R7 2.86244 -0.00003 0.00000 0.00031 0.00031 2.86275 R8 4.37239 0.00023 0.00000 -0.00219 -0.00219 4.37020 R9 2.62038 -0.00007 0.00000 0.00036 0.00036 2.62074 R10 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R11 2.86245 -0.00003 0.00000 0.00028 0.00028 2.86273 R12 2.03488 -0.00002 0.00000 0.00002 0.00002 2.03490 R13 2.63230 0.00000 0.00000 -0.00016 -0.00016 2.63214 R14 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05510 R15 2.65922 0.00001 0.00000 -0.00053 -0.00053 2.65869 R16 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R17 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R18 2.06889 0.00002 0.00000 0.00004 0.00004 2.06892 R19 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R20 4.40923 0.00002 0.00000 0.01357 0.01357 4.42280 R21 2.07490 -0.00002 0.00000 -0.00009 -0.00009 2.07482 R22 2.06889 0.00001 0.00000 0.00003 0.00002 2.06892 R23 4.40920 0.00003 0.00000 0.01362 0.01362 4.42282 R24 2.69350 -0.00032 0.00000 -0.00107 -0.00107 2.69242 R25 2.69350 -0.00032 0.00000 -0.00109 -0.00109 2.69241 R26 2.07705 0.00005 0.00000 -0.00023 -0.00023 2.07682 R27 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 A1 1.86445 -0.00002 0.00000 0.00004 0.00004 1.86448 A2 1.54466 -0.00007 0.00000 0.00000 0.00000 1.54466 A3 1.86092 0.00010 0.00000 0.00231 0.00231 1.86323 A4 2.21706 0.00002 0.00000 -0.00102 -0.00102 2.21604 A5 1.90231 -0.00002 0.00000 -0.00024 -0.00024 1.90207 A6 1.99819 -0.00001 0.00000 -0.00004 -0.00004 1.99815 A7 1.72833 0.00007 0.00000 0.00054 0.00055 1.72888 A8 1.73982 -0.00002 0.00000 0.00044 0.00044 1.74026 A9 1.63433 -0.00006 0.00000 0.00073 0.00073 1.63506 A10 2.08013 -0.00001 0.00000 -0.00010 -0.00010 2.08003 A11 2.09858 0.00002 0.00000 -0.00028 -0.00028 2.09830 A12 2.01726 -0.00001 0.00000 -0.00038 -0.00038 2.01688 A13 1.72839 0.00007 0.00000 0.00040 0.00040 1.72879 A14 1.73985 -0.00002 0.00000 0.00041 0.00041 1.74026 A15 1.63433 -0.00006 0.00000 0.00063 0.00063 1.63497 A16 2.08012 -0.00001 0.00000 -0.00007 -0.00007 2.08005 A17 2.09856 0.00002 0.00000 -0.00022 -0.00022 2.09834 A18 2.01725 -0.00001 0.00000 -0.00035 -0.00034 2.01690 A19 1.86450 -0.00002 0.00000 -0.00011 -0.00011 1.86438 A20 2.21702 0.00003 0.00000 -0.00091 -0.00091 2.21611 A21 1.90228 -0.00002 0.00000 -0.00016 -0.00016 1.90212 A22 1.54473 -0.00007 0.00000 -0.00022 -0.00022 1.54451 A23 1.86097 0.00010 0.00000 0.00224 0.00225 1.86322 A24 1.99816 -0.00001 0.00000 0.00004 0.00004 1.99820 A25 2.09908 0.00000 0.00000 0.00007 0.00007 2.09915 A26 2.06756 -0.00002 0.00000 -0.00023 -0.00023 2.06733 A27 2.09086 0.00002 0.00000 0.00026 0.00026 2.09112 A28 2.06755 -0.00002 0.00000 -0.00018 -0.00018 2.06736 A29 2.09908 0.00000 0.00000 0.00005 0.00005 2.09914 A30 2.09086 0.00001 0.00000 0.00026 0.00026 2.09111 A31 1.87912 -0.00001 0.00000 -0.00018 -0.00018 1.87894 A32 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A33 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A34 1.84417 0.00003 0.00000 0.00042 0.00042 1.84459 A35 1.90749 -0.00001 0.00000 0.00033 0.00033 1.90782 A36 1.95054 -0.00001 0.00000 -0.00087 -0.00087 1.94966 A37 2.15318 0.00002 0.00000 0.00164 0.00163 2.15481 A38 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A39 1.87913 -0.00001 0.00000 -0.00019 -0.00019 1.87893 A40 1.90941 0.00000 0.00000 0.00054 0.00054 1.90995 A41 1.90749 -0.00001 0.00000 0.00033 0.00033 1.90782 A42 1.95054 -0.00001 0.00000 -0.00087 -0.00088 1.94966 A43 1.84417 0.00003 0.00000 0.00043 0.00043 1.84460 A44 2.15319 0.00002 0.00000 0.00160 0.00159 2.15479 A45 1.86584 -0.00006 0.00000 0.00008 0.00008 1.86591 A46 1.86584 -0.00007 0.00000 0.00009 0.00009 1.86592 A47 1.87278 0.00018 0.00000 0.00083 0.00083 1.87361 A48 1.91946 -0.00014 0.00000 -0.00127 -0.00127 1.91820 A49 1.91652 -0.00001 0.00000 0.00040 0.00040 1.91692 A50 1.91945 -0.00014 0.00000 -0.00124 -0.00124 1.91821 A51 1.91651 -0.00001 0.00000 0.00042 0.00042 1.91693 A52 1.91863 0.00011 0.00000 0.00085 0.00085 1.91948 A53 1.06522 -0.00005 0.00000 -0.00461 -0.00460 1.06062 A54 1.82321 0.00011 0.00000 -0.00026 -0.00027 1.82295 A55 1.82326 0.00011 0.00000 -0.00030 -0.00030 1.82296 D1 -0.98584 0.00001 0.00000 0.00000 0.00000 -0.98585 D2 -3.11283 0.00000 0.00000 -0.00019 -0.00019 -3.11302 D3 1.13306 0.00002 0.00000 -0.00003 -0.00003 1.13303 D4 1.25555 0.00000 0.00000 -0.00108 -0.00108 1.25446 D5 -0.87144 -0.00001 0.00000 -0.00127 -0.00127 -0.87271 D6 -2.90874 0.00002 0.00000 -0.00111 -0.00111 -2.90985 D7 -3.01797 -0.00002 0.00000 -0.00087 -0.00087 -3.01884 D8 1.13823 -0.00003 0.00000 -0.00106 -0.00106 1.13717 D9 -0.89907 0.00000 0.00000 -0.00090 -0.00090 -0.89997 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 1.76608 -0.00010 0.00000 -0.00083 -0.00083 1.76525 D12 -2.00446 -0.00010 0.00000 -0.00251 -0.00251 -2.00697 D13 -1.76590 0.00010 0.00000 0.00041 0.00041 -1.76549 D14 0.00015 0.00000 0.00000 -0.00039 -0.00039 -0.00024 D15 2.51279 -0.00001 0.00000 -0.00207 -0.00207 2.51072 D16 2.00446 0.00010 0.00000 0.00257 0.00257 2.00703 D17 -2.51268 0.00001 0.00000 0.00177 0.00177 -2.51091 D18 -0.00004 0.00000 0.00000 0.00009 0.00009 0.00005 D19 1.90545 0.00008 0.00000 0.00297 0.00297 1.90842 D20 -0.10126 0.00006 0.00000 0.00185 0.00185 -0.09941 D21 -2.70074 0.00005 0.00000 0.00409 0.00409 -2.69664 D22 -1.76171 -0.00003 0.00000 -0.00070 -0.00070 -1.76241 D23 1.13789 -0.00002 0.00000 -0.00019 -0.00019 1.13770 D24 0.09685 -0.00001 0.00000 0.00014 0.00014 0.09699 D25 2.99645 0.00000 0.00000 0.00065 0.00065 2.99710 D26 2.78288 0.00000 0.00000 -0.00184 -0.00184 2.78105 D27 -0.60071 0.00001 0.00000 -0.00132 -0.00132 -0.60203 D28 -1.22262 -0.00005 0.00000 0.00023 0.00023 -1.22239 D29 2.95527 -0.00003 0.00000 0.00005 0.00005 2.95532 D30 0.95920 -0.00006 0.00000 -0.00062 -0.00063 0.95858 D31 0.56902 0.00000 0.00000 0.00126 0.00126 0.57028 D32 -1.53628 0.00001 0.00000 0.00109 0.00109 -1.53519 D33 2.75084 -0.00002 0.00000 0.00041 0.00041 2.75125 D34 -3.01249 0.00001 0.00000 -0.00057 -0.00057 -3.01306 D35 1.16540 0.00002 0.00000 -0.00075 -0.00075 1.16465 D36 -0.83067 -0.00001 0.00000 -0.00143 -0.00143 -0.83210 D37 0.98578 0.00000 0.00000 0.00005 0.00005 0.98582 D38 -1.25560 0.00000 0.00000 0.00112 0.00112 -1.25449 D39 3.01792 0.00002 0.00000 0.00090 0.00090 3.01881 D40 3.11278 0.00000 0.00000 0.00021 0.00021 3.11299 D41 0.87140 0.00001 0.00000 0.00128 0.00128 0.87268 D42 -1.13827 0.00003 0.00000 0.00106 0.00106 -1.13720 D43 -1.13312 -0.00002 0.00000 0.00006 0.00006 -1.13306 D44 2.90869 -0.00002 0.00000 0.00113 0.00113 2.90982 D45 0.89902 0.00000 0.00000 0.00091 0.00092 0.89993 D46 -1.13785 0.00002 0.00000 0.00018 0.00018 -1.13767 D47 1.76170 0.00003 0.00000 0.00079 0.00079 1.76249 D48 -2.99647 0.00000 0.00000 -0.00054 -0.00054 -2.99702 D49 -0.09693 0.00001 0.00000 0.00007 0.00007 -0.09685 D50 0.60079 -0.00001 0.00000 0.00112 0.00112 0.60190 D51 -2.78285 0.00000 0.00000 0.00173 0.00173 -2.78112 D52 -2.95522 0.00003 0.00000 -0.00007 -0.00007 -2.95529 D53 -0.95915 0.00006 0.00000 0.00060 0.00061 -0.95855 D54 1.22267 0.00005 0.00000 -0.00025 -0.00025 1.22242 D55 1.53626 -0.00002 0.00000 -0.00089 -0.00089 1.53538 D56 -2.75086 0.00002 0.00000 -0.00021 -0.00021 -2.75106 D57 -0.56904 0.00000 0.00000 -0.00106 -0.00106 -0.57010 D58 -1.16531 -0.00003 0.00000 0.00065 0.00065 -1.16466 D59 0.83076 0.00001 0.00000 0.00132 0.00133 0.83208 D60 3.01257 -0.00001 0.00000 0.00048 0.00048 3.01305 D61 0.10132 -0.00006 0.00000 -0.00200 -0.00199 0.09932 D62 -1.90546 -0.00008 0.00000 -0.00295 -0.00295 -1.90841 D63 2.70063 -0.00005 0.00000 -0.00381 -0.00381 2.69682 D64 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00005 D65 -2.90077 0.00000 0.00000 -0.00048 -0.00048 -2.90125 D66 2.90071 0.00001 0.00000 0.00059 0.00059 2.90130 D67 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D68 1.78268 -0.00005 0.00000 -0.00499 -0.00499 1.77769 D69 -2.48201 -0.00005 0.00000 -0.00471 -0.00471 -2.48672 D70 -0.40902 -0.00004 0.00000 -0.00454 -0.00454 -0.41356 D71 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D72 2.08898 -0.00001 0.00000 -0.00023 -0.00023 2.08875 D73 -2.15924 0.00001 0.00000 -0.00001 -0.00001 -2.15925 D74 -2.08898 0.00001 0.00000 0.00002 0.00002 -2.08896 D75 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00011 D76 2.03497 0.00003 0.00000 0.00011 0.00011 2.03508 D77 2.15923 -0.00001 0.00000 -0.00018 -0.00018 2.15905 D78 -2.03498 -0.00003 0.00000 -0.00031 -0.00031 -2.03528 D79 -0.00001 0.00000 0.00000 -0.00009 -0.00009 -0.00010 D80 0.44314 0.00004 0.00000 0.00453 0.00453 0.44767 D81 -1.28033 -0.00002 0.00000 0.00555 0.00555 -1.27478 D82 -1.78267 0.00005 0.00000 0.00512 0.00512 -1.77755 D83 0.40904 0.00004 0.00000 0.00466 0.00466 0.41371 D84 2.48202 0.00005 0.00000 0.00486 0.00486 2.48688 D85 -0.44315 -0.00004 0.00000 -0.00458 -0.00458 -0.44773 D86 1.28024 0.00002 0.00000 -0.00554 -0.00554 1.27469 D87 -0.16203 0.00007 0.00000 0.00302 0.00302 -0.15901 D88 1.92542 -0.00006 0.00000 0.00130 0.00130 1.92673 D89 -2.24429 -0.00002 0.00000 0.00181 0.00181 -2.24248 D90 0.16201 -0.00007 0.00000 -0.00296 -0.00296 0.15905 D91 -1.92545 0.00006 0.00000 -0.00123 -0.00123 -1.92668 D92 2.24427 0.00002 0.00000 -0.00176 -0.00176 2.24251 D93 -0.47736 -0.00004 0.00000 -0.00223 -0.00223 -0.47959 D94 -1.58140 -0.00002 0.00000 0.00268 0.00267 -1.57872 D95 1.58143 0.00002 0.00000 -0.00273 -0.00273 1.57871 D96 0.47740 0.00004 0.00000 0.00218 0.00217 0.47957 D97 -2.58957 -0.00001 0.00000 -0.00246 -0.00246 -2.59202 D98 2.58958 0.00001 0.00000 0.00245 0.00244 2.59203 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.012247 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-2.563557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738858 -0.695231 -0.998637 2 6 0 1.173774 -1.364166 0.115569 3 6 0 1.174163 1.364125 0.114361 4 6 0 -0.738792 0.694427 -0.999320 5 1 0 -0.457943 -1.343244 -1.811488 6 1 0 -0.457636 1.341670 -1.812693 7 6 0 2.118198 -0.703958 -0.656148 8 1 0 2.685797 -1.245034 -1.409637 9 6 0 2.118364 0.702961 -0.656785 10 1 0 2.686094 1.243216 -1.410767 11 1 0 1.073320 2.443696 0.019569 12 1 0 1.072721 -2.443809 0.021812 13 6 0 0.725687 0.779497 1.437983 14 1 0 1.413641 1.142860 2.212692 15 1 0 -0.256842 1.184653 1.700912 16 6 0 0.725540 -0.778225 1.438703 17 1 0 1.413509 -1.141005 2.213669 18 1 0 -0.257038 -1.182949 1.702099 19 8 0 -1.820395 1.147936 -0.247960 20 8 0 -1.820581 -1.147844 -0.246864 21 6 0 -2.427469 0.000371 0.339001 22 1 0 -2.256863 0.000886 1.424683 23 1 0 -3.505282 0.000364 0.128564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312378 0.000000 3 C 3.023137 2.728291 0.000000 4 C 1.389658 3.023027 2.312613 0.000000 5 H 1.076829 2.525171 3.701690 2.211469 0.000000 6 H 2.211502 3.701519 2.525235 1.076823 2.684914 7 C 2.877523 1.386852 2.400385 3.199318 2.894823 8 H 3.492773 2.150967 3.378656 3.956978 3.170841 9 C 3.199300 2.400374 1.386838 2.877628 3.486783 10 H 3.956984 3.378647 2.150947 3.492893 4.090883 11 H 3.764783 3.810396 1.088407 2.716952 4.476433 12 H 2.716737 1.088408 3.810409 3.764680 2.629670 13 C 3.202629 2.558291 1.514891 2.844711 4.057841 14 H 4.280708 3.277291 2.123511 3.892440 5.087000 15 H 3.324736 3.325125 2.144091 2.786369 4.332166 16 C 2.844639 1.514901 2.558281 3.202644 3.504800 17 H 3.892339 2.123510 3.277202 4.280714 4.443548 18 H 2.786394 2.144094 3.325181 3.324800 3.522974 19 O 2.265062 3.925285 3.024135 1.392867 3.241431 20 O 1.392891 3.023957 3.925425 2.265043 2.083989 21 C 2.263746 3.857569 3.857725 2.263725 3.210753 22 H 2.943026 3.917451 3.917564 2.943015 3.938985 23 H 3.067170 4.873980 4.874141 3.067134 3.854264 6 7 8 9 10 6 H 0.000000 7 C 3.486705 0.000000 8 H 4.090802 1.087510 0.000000 9 C 2.894797 1.406919 2.164128 0.000000 10 H 3.170848 2.164126 2.488250 1.087511 0.000000 11 H 2.629729 3.384684 4.271936 2.140030 2.467398 12 H 4.476299 2.140031 2.467411 3.384675 4.271932 13 C 3.504738 2.919779 4.006207 2.516637 3.489070 14 H 4.443527 3.483874 4.521248 2.987314 3.841701 15 H 3.522839 3.842317 4.923212 3.381178 4.283322 16 C 4.057763 2.516627 3.489063 2.919750 4.006179 17 H 5.086890 2.987214 3.841599 3.483754 4.521119 18 H 4.332171 3.381199 4.283343 3.842333 4.923234 19 O 2.083995 4.371343 5.232740 3.984842 4.655066 20 O 3.241469 3.984787 4.654989 4.371362 5.232777 21 C 3.210781 4.706325 5.545652 4.706360 5.545708 22 H 3.938976 4.895695 5.832287 4.895716 5.832323 23 H 3.854313 5.721483 6.499733 5.721521 6.499796 11 12 13 14 15 11 H 0.000000 12 H 4.887505 0.000000 13 C 2.214115 3.537750 0.000000 14 H 2.572505 4.216678 1.097947 0.000000 15 H 2.486248 4.213414 1.094827 1.747621 0.000000 16 C 3.537748 2.214111 1.557722 2.182455 2.210592 17 H 4.216619 2.572484 2.182456 2.283865 2.908896 18 H 4.213468 2.486241 2.210588 2.908825 2.367603 19 O 3.181847 4.619906 3.075822 4.063720 2.498829 20 O 4.620044 3.181652 3.610655 4.664433 3.417551 21 C 4.281051 4.280883 3.428876 4.423814 2.822933 22 H 4.362544 4.362421 3.082534 3.923986 2.340447 23 H 5.190891 5.190712 4.496968 5.463030 3.798313 16 17 18 19 20 16 C 0.000000 17 H 1.097945 0.000000 18 H 1.094823 1.747624 0.000000 19 O 3.610638 4.664440 3.417578 0.000000 20 O 3.075790 4.063694 2.498871 2.295780 0.000000 21 C 3.428851 4.423826 2.822951 1.424769 1.424763 22 H 3.082521 3.924034 2.340454 2.074600 2.074607 23 H 4.496945 5.463047 3.798332 2.073050 2.073051 21 22 23 21 C 0.000000 22 H 1.099005 0.000000 23 H 1.098164 1.799576 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755765 0.694908 -0.973173 2 6 0 -1.191524 1.364140 0.079103 3 6 0 -1.191720 -1.364151 0.078938 4 6 0 0.755799 -0.694750 -0.973322 5 1 0 0.500925 1.342589 -1.794834 6 1 0 0.500808 -1.342325 -1.795012 7 6 0 -2.110774 0.703570 -0.722136 8 1 0 -2.654043 1.244318 -1.493582 9 6 0 -2.110841 -0.703349 -0.722235 10 1 0 -2.654163 -1.243932 -1.493760 11 1 0 -1.087839 -2.443751 -0.012167 12 1 0 -1.087588 2.443754 -0.011795 13 6 0 -0.785791 -0.778984 1.415985 14 1 0 -1.498123 -1.142096 2.168461 15 1 0 0.187859 -1.183972 1.710325 16 6 0 -0.785755 0.778738 1.416107 17 1 0 -1.498151 1.141769 2.168559 18 1 0 0.187884 1.183631 1.710602 19 8 0 1.812872 -1.147897 -0.187616 20 8 0 1.812894 1.147884 -0.187402 21 6 0 2.400821 -0.000064 0.417996 22 1 0 2.195618 -0.000173 1.497674 23 1 0 3.484806 -0.000063 0.242098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115170 1.0149659 0.9505015 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8946660563 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000245 0.000012 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564721 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067282 0.000135237 -0.000029320 2 6 0.000110925 0.000007906 0.000024863 3 6 0.000103456 -0.000007059 0.000023645 4 6 -0.000056643 -0.000134218 -0.000026413 5 1 0.000021574 -0.000017553 0.000030917 6 1 0.000018764 0.000017765 0.000028747 7 6 -0.000031445 -0.000053348 0.000005203 8 1 0.000006109 -0.000004857 0.000008861 9 6 -0.000026119 0.000053039 0.000002797 10 1 0.000006237 0.000004653 0.000009091 11 1 -0.000028292 -0.000005237 -0.000011530 12 1 -0.000030419 0.000005576 -0.000012511 13 6 -0.000008956 0.000001099 -0.000036212 14 1 0.000011051 -0.000000447 -0.000006941 15 1 0.000009366 -0.000013137 0.000046621 16 6 -0.000009321 -0.000001166 -0.000039382 17 1 0.000011464 0.000000206 -0.000006959 18 1 0.000007978 0.000013070 0.000047704 19 8 0.000011663 0.000058879 -0.000023727 20 8 0.000012644 -0.000059227 -0.000022297 21 6 -0.000084737 -0.000000570 -0.000009809 22 1 0.000008703 -0.000000292 0.000010683 23 1 0.000003282 -0.000000319 -0.000014030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135237 RMS 0.000039410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054976 RMS 0.000012781 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04032 0.00053 0.00090 0.00207 0.00373 Eigenvalues --- 0.00528 0.01372 0.01424 0.01479 0.01479 Eigenvalues --- 0.01790 0.01954 0.02287 0.02332 0.02498 Eigenvalues --- 0.02858 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05424 0.06079 0.06359 Eigenvalues --- 0.08155 0.08258 0.08776 0.09274 0.11102 Eigenvalues --- 0.11644 0.12033 0.12652 0.15398 0.16155 Eigenvalues --- 0.16858 0.18777 0.22888 0.23762 0.25385 Eigenvalues --- 0.25875 0.27423 0.28168 0.29653 0.30201 Eigenvalues --- 0.30797 0.31871 0.33141 0.33763 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40529 0.40822 0.43031 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56638 0.56463 -0.17083 0.16980 0.14335 D21 R2 D11 D13 D50 1 -0.14242 -0.13253 -0.11634 0.11500 -0.10540 RFO step: Lambda0=2.491721799D-07 Lambda=-1.09165490D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00141503 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36976 0.00005 0.00000 -0.00033 -0.00033 4.36943 R2 2.62607 -0.00005 0.00000 0.00004 0.00004 2.62611 R3 2.03491 -0.00001 0.00000 -0.00005 -0.00005 2.03486 R4 2.63218 0.00001 0.00000 -0.00013 -0.00013 2.63205 R5 2.62077 -0.00004 0.00000 0.00012 0.00012 2.62090 R6 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R7 2.86275 -0.00001 0.00000 -0.00013 -0.00013 2.86261 R8 4.37020 0.00005 0.00000 -0.00330 -0.00330 4.36690 R9 2.62074 -0.00003 0.00000 0.00030 0.00030 2.62105 R10 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R11 2.86273 -0.00001 0.00000 0.00000 0.00000 2.86273 R12 2.03490 -0.00001 0.00000 0.00002 0.00002 2.03492 R13 2.63214 0.00001 0.00000 0.00018 0.00018 2.63232 R14 2.05510 0.00000 0.00000 0.00000 0.00000 2.05510 R15 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R16 2.05510 0.00000 0.00000 -0.00001 -0.00001 2.05508 R17 2.07482 0.00000 0.00000 0.00001 0.00001 2.07483 R18 2.06892 0.00001 0.00000 -0.00001 -0.00001 2.06891 R19 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R20 4.42280 0.00002 0.00000 0.01147 0.01147 4.43428 R21 2.07482 0.00000 0.00000 0.00003 0.00003 2.07485 R22 2.06892 0.00001 0.00000 0.00002 0.00002 2.06894 R23 4.42282 0.00002 0.00000 0.01137 0.01137 4.43419 R24 2.69242 0.00003 0.00000 0.00027 0.00027 2.69270 R25 2.69241 0.00002 0.00000 0.00037 0.00037 2.69279 R26 2.07682 0.00005 0.00000 0.00001 0.00001 2.07683 R27 2.07523 0.00000 0.00000 0.00004 0.00004 2.07526 A1 1.86448 0.00000 0.00000 -0.00026 -0.00026 1.86422 A2 1.54466 -0.00002 0.00000 -0.00090 -0.00089 1.54376 A3 1.86323 0.00000 0.00000 0.00054 0.00054 1.86378 A4 2.21604 0.00001 0.00000 0.00018 0.00018 2.21623 A5 1.90207 0.00002 0.00000 0.00026 0.00026 1.90233 A6 1.99815 -0.00002 0.00000 -0.00003 -0.00003 1.99812 A7 1.72888 0.00000 0.00000 -0.00026 -0.00026 1.72862 A8 1.74026 -0.00001 0.00000 -0.00049 -0.00050 1.73976 A9 1.63506 0.00000 0.00000 0.00053 0.00053 1.63559 A10 2.08003 0.00000 0.00000 0.00022 0.00022 2.08025 A11 2.09830 0.00000 0.00000 -0.00020 -0.00020 2.09809 A12 2.01688 0.00000 0.00000 0.00009 0.00009 2.01697 A13 1.72879 0.00000 0.00000 0.00033 0.00033 1.72912 A14 1.74026 -0.00001 0.00000 -0.00048 -0.00048 1.73978 A15 1.63497 0.00000 0.00000 0.00119 0.00119 1.63616 A16 2.08005 0.00000 0.00000 0.00011 0.00011 2.08016 A17 2.09834 0.00000 0.00000 -0.00052 -0.00052 2.09782 A18 2.01690 0.00000 0.00000 -0.00006 -0.00006 2.01685 A19 1.86438 0.00000 0.00000 0.00040 0.00040 1.86478 A20 2.21611 0.00001 0.00000 -0.00030 -0.00030 2.21581 A21 1.90212 0.00002 0.00000 -0.00005 -0.00005 1.90206 A22 1.54451 -0.00002 0.00000 0.00009 0.00009 1.54460 A23 1.86322 0.00000 0.00000 0.00069 0.00069 1.86391 A24 1.99820 -0.00002 0.00000 -0.00035 -0.00035 1.99785 A25 2.09915 0.00000 0.00000 0.00001 0.00001 2.09916 A26 2.06733 0.00000 0.00000 -0.00002 -0.00002 2.06731 A27 2.09112 0.00001 0.00000 0.00008 0.00008 2.09120 A28 2.06736 -0.00001 0.00000 -0.00024 -0.00024 2.06713 A29 2.09914 0.00000 0.00000 0.00011 0.00011 2.09924 A30 2.09111 0.00001 0.00000 0.00012 0.00012 2.09123 A31 1.87894 -0.00001 0.00000 -0.00031 -0.00031 1.87863 A32 1.90996 0.00001 0.00000 0.00065 0.00065 1.91061 A33 1.96747 0.00000 0.00000 -0.00004 -0.00004 1.96743 A34 1.84459 0.00000 0.00000 -0.00003 -0.00003 1.84456 A35 1.90782 0.00000 0.00000 -0.00010 -0.00010 1.90773 A36 1.94966 -0.00001 0.00000 -0.00018 -0.00019 1.94948 A37 2.15481 0.00001 0.00000 0.00035 0.00035 2.15516 A38 1.96747 0.00000 0.00000 -0.00008 -0.00007 1.96740 A39 1.87893 -0.00001 0.00000 -0.00020 -0.00020 1.87874 A40 1.90995 0.00001 0.00000 0.00064 0.00064 1.91060 A41 1.90782 0.00000 0.00000 -0.00011 -0.00011 1.90771 A42 1.94966 -0.00001 0.00000 -0.00016 -0.00016 1.94950 A43 1.84460 0.00000 0.00000 -0.00010 -0.00010 1.84450 A44 2.15479 0.00001 0.00000 0.00054 0.00054 2.15532 A45 1.86591 -0.00001 0.00000 0.00013 0.00013 1.86604 A46 1.86592 -0.00001 0.00000 0.00007 0.00007 1.86599 A47 1.87361 0.00000 0.00000 0.00003 0.00003 1.87364 A48 1.91820 -0.00001 0.00000 -0.00001 -0.00001 1.91818 A49 1.91692 0.00000 0.00000 0.00001 0.00001 1.91693 A50 1.91821 -0.00001 0.00000 -0.00011 -0.00011 1.91810 A51 1.91693 0.00000 0.00000 -0.00006 -0.00006 1.91687 A52 1.91948 0.00002 0.00000 0.00013 0.00013 1.91962 A53 1.06062 -0.00001 0.00000 -0.00322 -0.00322 1.05740 A54 1.82295 0.00001 0.00000 -0.00105 -0.00105 1.82189 A55 1.82296 0.00001 0.00000 -0.00121 -0.00121 1.82175 D1 -0.98585 0.00000 0.00000 -0.00002 -0.00002 -0.98587 D2 -3.11302 0.00000 0.00000 -0.00003 -0.00003 -3.11305 D3 1.13303 0.00000 0.00000 -0.00016 -0.00016 1.13287 D4 1.25446 0.00000 0.00000 -0.00021 -0.00021 1.25426 D5 -0.87271 0.00001 0.00000 -0.00021 -0.00021 -0.87292 D6 -2.90985 0.00001 0.00000 -0.00034 -0.00034 -2.91019 D7 -3.01884 -0.00002 0.00000 -0.00046 -0.00046 -3.01930 D8 1.13717 -0.00002 0.00000 -0.00047 -0.00047 1.13670 D9 -0.89997 -0.00002 0.00000 -0.00060 -0.00060 -0.90056 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 1.76525 -0.00002 0.00000 0.00027 0.00027 1.76552 D12 -2.00697 -0.00001 0.00000 -0.00103 -0.00103 -2.00799 D13 -1.76549 0.00002 0.00000 0.00128 0.00128 -1.76421 D14 -0.00024 0.00000 0.00000 0.00159 0.00159 0.00135 D15 2.51072 0.00001 0.00000 0.00030 0.00030 2.51102 D16 2.00703 0.00001 0.00000 0.00059 0.00059 2.00762 D17 -2.51091 -0.00001 0.00000 0.00090 0.00090 -2.51001 D18 0.00005 0.00000 0.00000 -0.00040 -0.00040 -0.00034 D19 1.90842 0.00001 0.00000 0.00186 0.00186 1.91028 D20 -0.09941 0.00000 0.00000 0.00176 0.00176 -0.09765 D21 -2.69664 -0.00002 0.00000 0.00109 0.00109 -2.69555 D22 -1.76241 0.00000 0.00000 -0.00048 -0.00048 -1.76289 D23 1.13770 0.00000 0.00000 -0.00014 -0.00014 1.13757 D24 0.09699 -0.00001 0.00000 -0.00116 -0.00116 0.09583 D25 2.99710 -0.00001 0.00000 -0.00082 -0.00082 2.99628 D26 2.78105 0.00000 0.00000 -0.00089 -0.00089 2.78015 D27 -0.60203 0.00000 0.00000 -0.00055 -0.00055 -0.60258 D28 -1.22239 0.00000 0.00000 0.00034 0.00034 -1.22205 D29 2.95532 0.00000 0.00000 0.00066 0.00066 2.95598 D30 0.95858 0.00000 0.00000 0.00056 0.00056 0.95913 D31 0.57028 0.00000 0.00000 0.00032 0.00032 0.57060 D32 -1.53519 0.00000 0.00000 0.00064 0.00064 -1.53455 D33 2.75125 0.00000 0.00000 0.00054 0.00054 2.75178 D34 -3.01306 0.00001 0.00000 0.00061 0.00061 -3.01245 D35 1.16465 0.00001 0.00000 0.00093 0.00093 1.16558 D36 -0.83210 0.00001 0.00000 0.00083 0.00083 -0.83127 D37 0.98582 0.00000 0.00000 0.00017 0.00017 0.98599 D38 -1.25449 0.00000 0.00000 0.00038 0.00038 -1.25411 D39 3.01881 0.00002 0.00000 0.00064 0.00064 3.01945 D40 3.11299 0.00000 0.00000 0.00024 0.00024 3.11323 D41 0.87268 -0.00001 0.00000 0.00045 0.00045 0.87313 D42 -1.13720 0.00002 0.00000 0.00071 0.00071 -1.13649 D43 -1.13306 0.00000 0.00000 0.00037 0.00038 -1.13268 D44 2.90982 -0.00001 0.00000 0.00058 0.00059 2.91041 D45 0.89993 0.00002 0.00000 0.00084 0.00085 0.90078 D46 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D47 1.76249 0.00000 0.00000 -0.00008 -0.00008 1.76241 D48 -2.99702 0.00001 0.00000 0.00030 0.00030 -2.99672 D49 -0.09685 0.00001 0.00000 0.00025 0.00025 -0.09660 D50 0.60190 0.00000 0.00000 0.00145 0.00145 0.60336 D51 -2.78112 0.00000 0.00000 0.00140 0.00140 -2.77972 D52 -2.95529 0.00000 0.00000 -0.00094 -0.00094 -2.95623 D53 -0.95855 0.00000 0.00000 -0.00081 -0.00081 -0.95936 D54 1.22242 0.00000 0.00000 -0.00059 -0.00059 1.22183 D55 1.53538 0.00000 0.00000 -0.00196 -0.00196 1.53342 D56 -2.75106 0.00000 0.00000 -0.00183 -0.00183 -2.75289 D57 -0.57010 0.00000 0.00000 -0.00161 -0.00161 -0.57170 D58 -1.16466 -0.00001 0.00000 -0.00089 -0.00089 -1.16555 D59 0.83208 -0.00001 0.00000 -0.00076 -0.00076 0.83132 D60 3.01305 -0.00001 0.00000 -0.00054 -0.00054 3.01251 D61 0.09932 0.00000 0.00000 -0.00112 -0.00112 0.09820 D62 -1.90841 -0.00001 0.00000 -0.00192 -0.00192 -1.91032 D63 2.69682 0.00002 0.00000 -0.00224 -0.00224 2.69459 D64 0.00005 0.00000 0.00000 -0.00039 -0.00039 -0.00033 D65 -2.90125 0.00000 0.00000 -0.00034 -0.00034 -2.90159 D66 2.90130 0.00000 0.00000 -0.00005 -0.00005 2.90125 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 1.77769 -0.00001 0.00000 -0.00403 -0.00403 1.77366 D69 -2.48672 -0.00001 0.00000 -0.00410 -0.00410 -2.49082 D70 -0.41356 -0.00001 0.00000 -0.00433 -0.00433 -0.41789 D71 -0.00010 0.00000 0.00000 0.00070 0.00070 0.00060 D72 2.08875 -0.00001 0.00000 0.00033 0.00033 2.08908 D73 -2.15925 -0.00001 0.00000 0.00003 0.00003 -2.15922 D74 -2.08896 0.00001 0.00000 0.00118 0.00118 -2.08778 D75 -0.00011 0.00000 0.00000 0.00080 0.00080 0.00069 D76 2.03508 0.00000 0.00000 0.00051 0.00051 2.03559 D77 2.15905 0.00001 0.00000 0.00138 0.00138 2.16043 D78 -2.03528 0.00000 0.00000 0.00101 0.00101 -2.03427 D79 -0.00010 0.00000 0.00000 0.00072 0.00072 0.00062 D80 0.44767 0.00001 0.00000 0.00396 0.00396 0.45163 D81 -1.27478 0.00001 0.00000 0.00538 0.00537 -1.26941 D82 -1.77755 0.00001 0.00000 0.00298 0.00298 -1.77456 D83 0.41371 0.00001 0.00000 0.00324 0.00324 0.41695 D84 2.48688 0.00001 0.00000 0.00296 0.00296 2.48983 D85 -0.44773 -0.00001 0.00000 -0.00348 -0.00348 -0.45121 D86 1.27469 -0.00001 0.00000 -0.00463 -0.00462 1.27007 D87 -0.15901 0.00000 0.00000 0.00220 0.00220 -0.15682 D88 1.92673 -0.00002 0.00000 0.00207 0.00207 1.92880 D89 -2.24248 0.00000 0.00000 0.00224 0.00224 -2.24024 D90 0.15905 0.00000 0.00000 -0.00244 -0.00244 0.15661 D91 -1.92668 0.00002 0.00000 -0.00238 -0.00238 -1.92906 D92 2.24251 0.00000 0.00000 -0.00244 -0.00244 2.24008 D93 -0.47959 0.00000 0.00000 -0.00183 -0.00183 -0.48141 D94 -1.57872 0.00001 0.00000 0.00190 0.00189 -1.57683 D95 1.57871 -0.00001 0.00000 -0.00186 -0.00186 1.57685 D96 0.47957 0.00000 0.00000 0.00186 0.00186 0.48143 D97 -2.59202 -0.00001 0.00000 -0.00192 -0.00192 -2.59394 D98 2.59203 0.00000 0.00000 0.00180 0.00180 2.59383 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009419 0.001800 NO RMS Displacement 0.001415 0.001200 NO Predicted change in Energy=-4.212660D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738837 -0.695108 -0.997852 2 6 0 1.173875 -1.364197 0.115756 3 6 0 1.173390 1.363856 0.114102 4 6 0 -0.738338 0.694571 -0.998303 5 1 0 -0.457302 -1.343215 -1.810379 6 1 0 -0.457339 1.341609 -1.811910 7 6 0 2.117945 -0.703903 -0.656440 8 1 0 2.685545 -1.245037 -1.409889 9 6 0 2.117906 0.702978 -0.657193 10 1 0 2.685465 1.243360 -1.411201 11 1 0 1.071912 2.443359 0.019258 12 1 0 1.072229 -2.443752 0.021742 13 6 0 0.726998 0.779334 1.438474 14 1 0 1.416583 1.142616 2.211777 15 1 0 -0.254991 1.184321 1.703637 16 6 0 0.726830 -0.778336 1.439246 17 1 0 1.415809 -1.140987 2.213400 18 1 0 -0.255417 -1.182874 1.704203 19 8 0 -1.820472 1.148254 -0.247636 20 8 0 -1.820830 -1.147830 -0.246664 21 6 0 -2.429400 0.000583 0.337548 22 1 0 -2.261848 0.000970 1.423710 23 1 0 -3.506606 0.000625 0.123933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.312200 0.000000 3 C 3.021984 2.728053 0.000000 4 C 1.389680 3.022617 2.310864 0.000000 5 H 1.076803 2.524118 3.700137 2.211565 0.000000 6 H 2.211368 3.701100 2.523746 1.076836 2.684825 7 C 2.877125 1.386918 2.400322 3.198587 2.893474 8 H 3.492648 2.151032 3.378681 3.956572 3.169782 9 C 3.198699 2.400387 1.386999 2.876553 3.485461 10 H 3.956559 3.378736 2.151149 3.492003 4.089829 11 H 3.763416 3.810143 1.088403 2.714902 4.474842 12 H 2.716116 1.088398 3.810071 3.764003 2.628176 13 C 3.202864 2.558126 1.514890 2.844693 4.057440 14 H 4.280746 3.276633 2.123283 3.892178 5.086112 15 H 3.326320 3.325353 2.144557 2.788182 4.333321 16 C 2.845093 1.514830 2.558204 3.202783 3.504471 17 H 3.892743 2.123315 3.277203 4.280732 4.442999 18 H 2.787958 2.144510 3.325018 3.325892 3.524025 19 O 2.265115 3.925631 3.023334 1.392962 3.241577 20 O 1.392820 3.024306 3.924803 2.265214 2.083887 21 C 2.263908 3.859457 3.858566 2.264024 3.210693 22 H 2.944155 3.921558 3.920891 2.944200 3.939866 23 H 3.066429 4.875419 4.874511 3.066640 3.853015 6 7 8 9 10 6 H 0.000000 7 C 3.485874 0.000000 8 H 4.090242 1.087512 0.000000 9 C 2.893632 1.406881 2.164146 0.000000 10 H 3.169769 2.164157 2.488397 1.087504 0.000000 11 H 2.627858 3.384673 4.272065 2.140237 2.467745 12 H 4.475580 2.140217 2.467646 3.384716 4.272078 13 C 3.504826 2.919484 4.005890 2.516400 3.488776 14 H 4.443112 3.482558 4.519692 2.985988 3.840076 15 H 3.524877 3.842678 4.923675 3.381693 4.283922 16 C 4.057886 2.516474 3.488832 2.919664 4.006065 17 H 5.086757 2.986640 3.840740 3.483311 4.520495 18 H 4.333225 3.381553 4.283771 3.842563 4.923530 19 O 2.083861 4.371354 5.232864 3.984574 4.654718 20 O 3.241360 3.984839 4.655100 4.371232 5.232651 21 C 3.210537 4.707723 5.546870 4.707532 5.546572 22 H 3.939899 4.899638 5.835967 4.899511 5.835765 23 H 3.852760 5.721968 6.499771 5.721765 6.499444 11 12 13 14 15 11 H 0.000000 12 H 4.887112 0.000000 13 C 2.214073 3.537598 0.000000 14 H 2.572523 4.216263 1.097952 0.000000 15 H 2.486560 4.213455 1.094819 1.747600 0.000000 16 C 3.537621 2.214098 1.557670 2.182342 2.210407 17 H 4.216642 2.572666 2.182340 2.283604 2.908349 18 H 4.213123 2.486591 2.210433 2.908800 2.367195 19 O 3.180317 4.619826 3.077121 4.065375 2.501898 20 O 4.619016 3.181390 3.611798 4.665932 3.419716 21 C 4.281080 4.282045 3.432395 4.428155 2.827629 22 H 4.364825 4.365575 3.088570 3.931317 2.346519 23 H 5.190446 5.191450 4.500868 5.468183 3.803893 16 17 18 19 20 16 C 0.000000 17 H 1.097963 0.000000 18 H 1.094835 1.747579 0.000000 19 O 3.611934 4.665923 3.419537 0.000000 20 O 3.077238 4.065440 2.501526 2.296085 0.000000 21 C 3.432526 4.428051 2.827457 1.424915 1.424961 22 H 3.088649 3.931009 2.346471 2.074721 2.074702 23 H 4.500979 5.468027 3.803702 2.073201 2.073194 21 22 23 21 C 0.000000 22 H 1.099010 0.000000 23 H 1.098183 1.799679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755839 0.694367 -0.972667 2 6 0 -1.191909 1.364054 0.078080 3 6 0 -1.190784 -1.363999 0.079082 4 6 0 0.755654 -0.695312 -0.971790 5 1 0 0.500493 1.341625 -1.794470 6 1 0 0.501156 -1.343200 -1.793403 7 6 0 -2.110464 0.702787 -0.723496 8 1 0 -2.653606 1.243058 -1.495368 9 6 0 -2.110098 -0.704094 -0.722887 10 1 0 -2.652949 -1.245339 -1.494270 11 1 0 -1.086070 -2.443568 -0.011399 12 1 0 -1.087518 2.443543 -0.013654 13 6 0 -0.787426 -0.778096 1.416584 14 1 0 -1.501493 -1.140805 2.167616 15 1 0 0.185596 -1.182587 1.713644 16 6 0 -0.787618 0.779574 1.415855 17 1 0 -1.501263 1.142799 2.167055 18 1 0 0.185495 1.184607 1.711935 19 8 0 1.813134 -1.148008 -0.186203 20 8 0 1.812966 1.148077 -0.187442 21 6 0 2.402641 0.000375 0.417188 22 1 0 2.200176 0.000989 1.497386 23 1 0 3.486172 0.000393 0.238395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116360 1.0146833 0.9502287 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8567328717 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000296 0.000166 -0.000069 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564990 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036535 -0.000041324 0.000026398 2 6 -0.000036127 0.000005776 -0.000011520 3 6 0.000003876 -0.000015708 -0.000000297 4 6 -0.000023117 0.000037252 0.000007628 5 1 -0.000010495 -0.000001573 -0.000008536 6 1 0.000004040 0.000001373 0.000003635 7 6 0.000020870 0.000018229 -0.000006605 8 1 -0.000000096 0.000001705 -0.000000627 9 6 -0.000012238 -0.000013736 0.000000772 10 1 -0.000001492 -0.000000547 -0.000002182 11 1 -0.000000920 -0.000000408 -0.000006192 12 1 0.000009910 -0.000001541 0.000000538 13 6 0.000007783 0.000007613 0.000005905 14 1 -0.000003662 -0.000000810 0.000001712 15 1 -0.000015388 0.000006409 -0.000006849 16 6 0.000008731 -0.000004957 0.000018704 17 1 -0.000004310 0.000001675 0.000000341 18 1 -0.000009384 -0.000005293 -0.000010437 19 8 -0.000012908 -0.000054557 0.000021633 20 8 -0.000025321 0.000056225 0.000017300 21 6 0.000048717 0.000002115 -0.000040117 22 1 0.000014315 -0.000000097 -0.000006968 23 1 0.000000681 0.000002182 -0.000004236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056225 RMS 0.000017913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048570 RMS 0.000006962 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04008 0.00052 0.00109 0.00207 0.00374 Eigenvalues --- 0.00540 0.01372 0.01429 0.01474 0.01479 Eigenvalues --- 0.01779 0.01954 0.02287 0.02329 0.02499 Eigenvalues --- 0.02858 0.03065 0.03281 0.03283 0.03656 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06066 0.06359 Eigenvalues --- 0.08155 0.08262 0.08778 0.09277 0.11103 Eigenvalues --- 0.11644 0.12033 0.12652 0.15399 0.16159 Eigenvalues --- 0.16859 0.18784 0.22890 0.23763 0.25386 Eigenvalues --- 0.25873 0.27419 0.28170 0.29652 0.30201 Eigenvalues --- 0.30797 0.31872 0.33142 0.33767 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38582 0.38713 Eigenvalues --- 0.40529 0.40824 0.43031 Eigenvectors required to have negative eigenvalues: R8 R1 D17 D15 D63 1 0.56718 0.56425 -0.17051 0.16915 0.14756 D21 R2 D11 D13 D50 1 -0.14629 -0.13247 -0.11618 0.11458 -0.10604 RFO step: Lambda0=1.664031702D-08 Lambda=-1.92515595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056231 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36943 -0.00002 0.00000 -0.00337 -0.00337 4.36606 R2 2.62611 0.00001 0.00000 0.00001 0.00001 2.62612 R3 2.03486 0.00000 0.00000 0.00009 0.00009 2.03495 R4 2.63205 -0.00001 0.00000 0.00036 0.00036 2.63241 R5 2.62090 0.00002 0.00000 0.00018 0.00018 2.62107 R6 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R7 2.86261 0.00000 0.00000 0.00018 0.00018 2.86279 R8 4.36690 -0.00001 0.00000 0.00399 0.00399 4.37089 R9 2.62105 0.00000 0.00000 -0.00027 -0.00027 2.62078 R10 2.05678 0.00000 0.00000 -0.00001 -0.00001 2.05677 R11 2.86273 0.00000 0.00000 -0.00015 -0.00015 2.86258 R12 2.03492 0.00000 0.00000 -0.00009 -0.00009 2.03483 R13 2.63232 -0.00002 0.00000 -0.00043 -0.00043 2.63189 R14 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R15 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R16 2.05508 0.00000 0.00000 0.00002 0.00002 2.05511 R17 2.07483 0.00000 0.00000 0.00002 0.00002 2.07485 R18 2.06891 0.00000 0.00000 0.00007 0.00007 2.06898 R19 2.94357 0.00000 0.00000 0.00004 0.00004 2.94361 R20 4.43428 -0.00001 0.00000 -0.00178 -0.00178 4.43250 R21 2.07485 0.00000 0.00000 -0.00004 -0.00004 2.07481 R22 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 R23 4.43419 0.00000 0.00000 -0.00151 -0.00151 4.43267 R24 2.69270 -0.00005 0.00000 -0.00005 -0.00005 2.69264 R25 2.69279 -0.00004 0.00000 -0.00031 -0.00031 2.69247 R26 2.07683 -0.00001 0.00000 0.00000 0.00000 2.07682 R27 2.07526 0.00000 0.00000 0.00000 0.00000 2.07526 A1 1.86422 0.00000 0.00000 0.00079 0.00079 1.86501 A2 1.54376 0.00000 0.00000 0.00118 0.00118 1.54494 A3 1.86378 0.00001 0.00000 0.00021 0.00021 1.86399 A4 2.21623 0.00000 0.00000 -0.00053 -0.00053 2.21569 A5 1.90233 -0.00002 0.00000 -0.00044 -0.00044 1.90189 A6 1.99812 0.00001 0.00000 -0.00039 -0.00039 1.99773 A7 1.72862 0.00000 0.00000 0.00071 0.00071 1.72933 A8 1.73976 0.00000 0.00000 0.00004 0.00004 1.73980 A9 1.63559 0.00000 0.00000 0.00071 0.00071 1.63629 A10 2.08025 0.00000 0.00000 -0.00018 -0.00018 2.08007 A11 2.09809 0.00000 0.00000 -0.00030 -0.00030 2.09779 A12 2.01697 0.00000 0.00000 -0.00017 -0.00017 2.01680 A13 1.72912 0.00000 0.00000 -0.00077 -0.00077 1.72836 A14 1.73978 0.00000 0.00000 -0.00001 -0.00001 1.73977 A15 1.63616 0.00000 0.00000 -0.00093 -0.00093 1.63523 A16 2.08016 0.00000 0.00000 0.00009 0.00009 2.08025 A17 2.09782 0.00001 0.00000 0.00048 0.00048 2.09831 A18 2.01685 0.00000 0.00000 0.00019 0.00019 2.01704 A19 1.86478 0.00000 0.00000 -0.00083 -0.00083 1.86394 A20 2.21581 0.00000 0.00000 0.00069 0.00069 2.21650 A21 1.90206 -0.00001 0.00000 0.00034 0.00034 1.90241 A22 1.54460 0.00000 0.00000 -0.00126 -0.00126 1.54333 A23 1.86391 0.00001 0.00000 -0.00017 -0.00017 1.86373 A24 1.99785 0.00000 0.00000 0.00040 0.00040 1.99825 A25 2.09916 0.00000 0.00000 0.00011 0.00011 2.09927 A26 2.06731 -0.00001 0.00000 -0.00026 -0.00026 2.06705 A27 2.09120 0.00000 0.00000 0.00004 0.00004 2.09124 A28 2.06713 0.00001 0.00000 0.00029 0.00028 2.06741 A29 2.09924 0.00000 0.00000 -0.00013 -0.00013 2.09911 A30 2.09123 0.00000 0.00000 -0.00005 -0.00005 2.09118 A31 1.87863 0.00000 0.00000 0.00019 0.00019 1.87883 A32 1.91061 -0.00001 0.00000 -0.00008 -0.00008 1.91053 A33 1.96743 0.00000 0.00000 -0.00006 -0.00006 1.96737 A34 1.84456 0.00000 0.00000 -0.00008 -0.00008 1.84448 A35 1.90773 0.00000 0.00000 -0.00002 -0.00002 1.90771 A36 1.94948 0.00000 0.00000 0.00005 0.00005 1.94953 A37 2.15516 -0.00001 0.00000 0.00013 0.00013 2.15529 A38 1.96740 0.00000 0.00000 0.00004 0.00004 1.96744 A39 1.87874 0.00000 0.00000 -0.00010 -0.00010 1.87863 A40 1.91060 -0.00001 0.00000 -0.00006 -0.00006 1.91054 A41 1.90771 0.00000 0.00000 0.00003 0.00003 1.90774 A42 1.94950 0.00000 0.00000 -0.00001 -0.00001 1.94949 A43 1.84450 0.00000 0.00000 0.00010 0.00010 1.84460 A44 2.15532 -0.00001 0.00000 -0.00034 -0.00034 2.15498 A45 1.86604 0.00000 0.00000 -0.00007 -0.00007 1.86597 A46 1.86599 0.00001 0.00000 0.00007 0.00007 1.86606 A47 1.87364 0.00001 0.00000 0.00002 0.00002 1.87366 A48 1.91818 0.00000 0.00000 -0.00014 -0.00014 1.91804 A49 1.91693 0.00000 0.00000 -0.00010 -0.00010 1.91684 A50 1.91810 0.00000 0.00000 0.00010 0.00010 1.91820 A51 1.91687 0.00000 0.00000 0.00010 0.00010 1.91697 A52 1.91962 0.00000 0.00000 0.00001 0.00001 1.91963 A53 1.05740 0.00001 0.00000 0.00047 0.00047 1.05787 A54 1.82189 0.00000 0.00000 0.00011 0.00011 1.82200 A55 1.82175 0.00000 0.00000 0.00050 0.00050 1.82225 D1 -0.98587 0.00000 0.00000 -0.00018 -0.00018 -0.98605 D2 -3.11305 0.00000 0.00000 -0.00022 -0.00022 -3.11326 D3 1.13287 0.00000 0.00000 -0.00020 -0.00020 1.13266 D4 1.25426 0.00000 0.00000 -0.00015 -0.00015 1.25411 D5 -0.87292 0.00000 0.00000 -0.00019 -0.00019 -0.87311 D6 -2.91019 0.00000 0.00000 -0.00018 -0.00018 -2.91037 D7 -3.01930 0.00001 0.00000 -0.00016 -0.00016 -3.01946 D8 1.13670 0.00001 0.00000 -0.00020 -0.00020 1.13650 D9 -0.90056 0.00001 0.00000 -0.00019 -0.00019 -0.90075 D10 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D11 1.76552 0.00000 0.00000 -0.00198 -0.00198 1.76355 D12 -2.00799 0.00000 0.00000 0.00055 0.00055 -2.00744 D13 -1.76421 0.00000 0.00000 -0.00190 -0.00190 -1.76610 D14 0.00135 -0.00001 0.00000 -0.00396 -0.00396 -0.00261 D15 2.51102 -0.00001 0.00000 -0.00143 -0.00143 2.50959 D16 2.00762 0.00001 0.00000 0.00053 0.00053 2.00814 D17 -2.51001 0.00000 0.00000 -0.00153 -0.00153 -2.51155 D18 -0.00034 0.00000 0.00000 0.00100 0.00100 0.00066 D19 1.91028 0.00000 0.00000 -0.00026 -0.00026 1.91002 D20 -0.09765 0.00000 0.00000 -0.00108 -0.00108 -0.09873 D21 -2.69555 0.00001 0.00000 0.00106 0.00106 -2.69449 D22 -1.76289 0.00000 0.00000 0.00074 0.00074 -1.76215 D23 1.13757 0.00000 0.00000 0.00022 0.00022 1.13779 D24 0.09583 0.00000 0.00000 0.00117 0.00117 0.09700 D25 2.99628 0.00000 0.00000 0.00066 0.00066 2.99694 D26 2.78015 0.00000 0.00000 -0.00046 -0.00046 2.77969 D27 -0.60258 0.00000 0.00000 -0.00097 -0.00097 -0.60355 D28 -1.22205 0.00000 0.00000 0.00023 0.00023 -1.22182 D29 2.95598 0.00000 0.00000 0.00024 0.00024 2.95622 D30 0.95913 0.00000 0.00000 0.00020 0.00020 0.95933 D31 0.57060 0.00000 0.00000 0.00143 0.00143 0.57203 D32 -1.53455 0.00000 0.00000 0.00144 0.00144 -1.53311 D33 2.75178 0.00000 0.00000 0.00141 0.00141 2.75319 D34 -3.01245 0.00000 0.00000 -0.00014 -0.00014 -3.01259 D35 1.16558 0.00000 0.00000 -0.00013 -0.00013 1.16545 D36 -0.83127 0.00000 0.00000 -0.00017 -0.00017 -0.83143 D37 0.98599 0.00000 0.00000 -0.00016 -0.00016 0.98583 D38 -1.25411 0.00000 0.00000 -0.00026 -0.00026 -1.25437 D39 3.01945 -0.00001 0.00000 -0.00026 -0.00026 3.01920 D40 3.11323 0.00000 0.00000 -0.00030 -0.00030 3.11294 D41 0.87313 0.00000 0.00000 -0.00040 -0.00040 0.87274 D42 -1.13649 -0.00001 0.00000 -0.00040 -0.00040 -1.13689 D43 -1.13268 -0.00001 0.00000 -0.00031 -0.00031 -1.13299 D44 2.91041 -0.00001 0.00000 -0.00041 -0.00041 2.90999 D45 0.90078 -0.00001 0.00000 -0.00041 -0.00041 0.90037 D46 -1.13770 0.00000 0.00000 0.00014 0.00014 -1.13756 D47 1.76241 0.00000 0.00000 0.00064 0.00064 1.76305 D48 -2.99672 0.00000 0.00000 0.00061 0.00061 -2.99611 D49 -0.09660 0.00000 0.00000 0.00110 0.00110 -0.09550 D50 0.60336 0.00000 0.00000 -0.00131 -0.00131 0.60205 D51 -2.77972 0.00000 0.00000 -0.00082 -0.00082 -2.78053 D52 -2.95623 0.00000 0.00000 0.00046 0.00046 -2.95577 D53 -0.95936 0.00000 0.00000 0.00042 0.00042 -0.95894 D54 1.22183 0.00000 0.00000 0.00038 0.00038 1.22221 D55 1.53342 0.00000 0.00000 0.00183 0.00183 1.53525 D56 -2.75289 0.00000 0.00000 0.00179 0.00180 -2.75110 D57 -0.57170 0.00000 0.00000 0.00176 0.00176 -0.56995 D58 -1.16555 0.00000 0.00000 0.00001 0.00001 -1.16554 D59 0.83132 0.00000 0.00000 -0.00003 -0.00003 0.83130 D60 3.01251 0.00000 0.00000 -0.00006 -0.00006 3.01245 D61 0.09820 0.00000 0.00000 -0.00051 -0.00051 0.09769 D62 -1.91032 0.00000 0.00000 0.00038 0.00038 -1.90994 D63 2.69459 0.00000 0.00000 0.00178 0.00178 2.69637 D64 -0.00033 0.00000 0.00000 0.00099 0.00099 0.00065 D65 -2.90159 0.00000 0.00000 0.00051 0.00051 -2.90107 D66 2.90125 0.00000 0.00000 0.00049 0.00049 2.90174 D67 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D68 1.77366 0.00000 0.00000 0.00169 0.00169 1.77535 D69 -2.49082 0.00000 0.00000 0.00183 0.00183 -2.48899 D70 -0.41789 0.00000 0.00000 0.00179 0.00179 -0.41610 D71 0.00060 0.00000 0.00000 -0.00172 -0.00172 -0.00112 D72 2.08908 0.00000 0.00000 -0.00180 -0.00180 2.08727 D73 -2.15922 0.00001 0.00000 -0.00167 -0.00167 -2.16088 D74 -2.08778 0.00000 0.00000 -0.00192 -0.00192 -2.08970 D75 0.00069 0.00000 0.00000 -0.00200 -0.00200 -0.00130 D76 2.03559 0.00000 0.00000 -0.00186 -0.00186 2.03373 D77 2.16043 -0.00001 0.00000 -0.00183 -0.00183 2.15860 D78 -2.03427 0.00000 0.00000 -0.00191 -0.00191 -2.03619 D79 0.00062 0.00000 0.00000 -0.00178 -0.00178 -0.00116 D80 0.45163 0.00000 0.00000 -0.00102 -0.00102 0.45061 D81 -1.26941 0.00000 0.00000 -0.00162 -0.00162 -1.27103 D82 -1.77456 0.00000 0.00000 0.00091 0.00091 -1.77366 D83 0.41695 0.00000 0.00000 0.00091 0.00091 0.41786 D84 2.48983 0.00000 0.00000 0.00100 0.00100 2.49083 D85 -0.45121 0.00000 0.00000 -0.00018 -0.00018 -0.45139 D86 1.27007 0.00000 0.00000 -0.00024 -0.00024 1.26983 D87 -0.15682 0.00000 0.00000 -0.00016 -0.00016 -0.15697 D88 1.92880 0.00000 0.00000 -0.00010 -0.00010 1.92870 D89 -2.24024 0.00000 0.00000 -0.00024 -0.00024 -2.24048 D90 0.15661 0.00000 0.00000 0.00077 0.00077 0.15738 D91 -1.92906 0.00000 0.00000 0.00087 0.00087 -1.92820 D92 2.24008 0.00000 0.00000 0.00072 0.00072 2.24080 D93 -0.48141 0.00000 0.00000 0.00026 0.00026 -0.48116 D94 -1.57683 -0.00001 0.00000 -0.00033 -0.00033 -1.57716 D95 1.57685 0.00001 0.00000 0.00026 0.00026 1.57711 D96 0.48143 0.00000 0.00000 -0.00033 -0.00033 0.48110 D97 -2.59394 0.00001 0.00000 0.00046 0.00046 -2.59349 D98 2.59383 0.00000 0.00000 -0.00013 -0.00013 2.59370 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002360 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-8.793774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738353 -0.695445 -0.997661 2 6 0 1.172870 -1.363832 0.115227 3 6 0 1.174538 1.364227 0.114685 4 6 0 -0.738924 0.694237 -0.998699 5 1 0 -0.457752 -1.343250 -1.810814 6 1 0 -0.456921 1.341710 -1.811547 7 6 0 2.117733 -0.703988 -0.656552 8 1 0 2.685109 -1.245199 -1.410099 9 6 0 2.118184 0.702893 -0.657028 10 1 0 2.685924 1.243187 -1.410980 11 1 0 1.073161 2.443709 0.019561 12 1 0 1.071237 -2.443418 0.021450 13 6 0 0.726820 0.779682 1.438508 14 1 0 1.415457 1.142905 2.212700 15 1 0 -0.255497 1.184675 1.702593 16 6 0 0.726703 -0.778011 1.439141 17 1 0 1.416275 -1.140733 2.212706 18 1 0 -0.255356 -1.182593 1.704688 19 8 0 -1.820736 1.147779 -0.247905 20 8 0 -1.820691 -1.148167 -0.246618 21 6 0 -2.429147 0.000067 0.337664 22 1 0 -2.261073 0.000766 1.423744 23 1 0 -3.506453 -0.000004 0.124555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310418 0.000000 3 C 3.023031 2.728059 0.000000 4 C 1.389683 3.021826 2.312973 0.000000 5 H 1.076850 2.523684 3.701668 2.211322 0.000000 6 H 2.211700 3.699815 2.524388 1.076786 2.684961 7 C 2.876397 1.387013 2.400403 3.198842 2.893804 8 H 3.491765 2.151177 3.378741 3.956597 3.169820 9 C 3.198622 2.400281 1.386857 2.877478 3.486168 10 H 3.956614 3.378637 2.150951 3.492979 4.090503 11 H 3.764387 3.810047 1.088397 2.716828 4.476050 12 H 2.714519 1.088407 3.810187 3.763279 2.627807 13 C 3.202757 2.558258 1.514811 2.845291 4.058096 14 H 4.280753 3.277494 2.123368 3.893037 5.087095 15 H 3.325564 3.324884 2.144456 2.787689 4.333052 16 C 2.844505 1.514925 2.558109 3.202911 3.504944 17 H 3.891935 2.123308 3.276423 4.280784 4.443163 18 H 2.788062 2.144543 3.325507 3.326354 3.524986 19 O 2.265207 3.924504 3.024895 1.392735 3.241240 20 O 1.393011 3.023053 3.926075 2.265017 2.083835 21 C 2.263982 3.858007 3.859688 2.263756 3.210429 22 H 2.943907 3.919988 3.921234 2.943819 3.939633 23 H 3.066820 4.874031 4.875746 3.066413 3.852861 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 4.089696 1.087501 0.000000 9 C 2.893470 1.406880 2.164158 0.000000 10 H 3.169801 2.164137 2.488386 1.087516 0.000000 11 H 2.628404 3.384709 4.272042 2.140160 2.467530 12 H 4.474633 2.140201 2.467720 3.384627 4.272016 13 C 3.504280 2.919793 4.006195 2.516557 3.488912 14 H 4.442959 3.483792 4.521031 2.987101 3.841249 15 H 3.523409 3.842504 4.923444 3.381462 4.283657 16 C 4.057234 2.516421 3.488809 2.919455 4.005867 17 H 5.085862 2.985872 3.839996 3.482384 4.519533 18 H 4.333202 3.381726 4.283941 3.842714 4.923710 19 O 2.083884 4.371221 5.232559 3.985022 4.655301 20 O 3.241660 3.984536 4.654604 4.371453 5.232962 21 C 3.210730 4.707258 5.546257 4.707610 5.546805 22 H 3.939568 4.898801 5.835050 4.899029 5.835413 23 H 3.853353 5.721643 6.499316 5.722017 6.499917 11 12 13 14 15 11 H 0.000000 12 H 4.887128 0.000000 13 C 2.214125 3.537661 0.000000 14 H 2.572764 4.216844 1.097964 0.000000 15 H 2.486583 4.213019 1.094855 1.747581 0.000000 16 C 3.537615 2.214076 1.557692 2.182359 2.210488 17 H 4.216140 2.572477 2.182366 2.283638 2.909047 18 H 4.213630 2.486527 2.210440 2.908201 2.367269 19 O 3.182076 4.618740 3.077260 4.065409 2.501156 20 O 4.620260 3.180061 3.611934 4.665824 3.419271 21 C 4.282375 4.280572 3.432169 4.427507 2.826850 22 H 4.365411 4.364030 3.087787 3.929860 2.345577 23 H 5.191880 5.190005 4.500554 5.467339 3.802945 16 17 18 19 20 16 C 0.000000 17 H 1.097943 0.000000 18 H 1.094825 1.747622 0.000000 19 O 3.611681 4.665847 3.419601 0.000000 20 O 3.077014 4.065253 2.501811 2.295946 0.000000 21 C 3.431915 4.427693 2.827155 1.424886 1.424796 22 H 3.087642 3.930441 2.345670 2.074596 2.074631 23 H 4.500338 5.467621 3.803284 2.073108 2.073123 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.098183 1.799685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116354 1.0146942 0.9502518 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8623383629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000730 -0.000010 0.000171 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564965 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054531 -0.000000625 -0.000018501 2 6 0.000035593 0.000010409 0.000011754 3 6 -0.000041963 0.000009707 -0.000010409 4 6 0.000061505 0.000008208 0.000018194 5 1 0.000014746 -0.000000082 0.000011423 6 1 -0.000013446 0.000000331 -0.000012129 7 6 -0.000031037 -0.000003172 0.000006981 8 1 -0.000001698 -0.000000863 -0.000001675 9 6 0.000033801 -0.000006182 -0.000006502 10 1 0.000001073 -0.000001369 0.000001353 11 1 0.000011188 0.000001982 0.000005688 12 1 -0.000009770 0.000001918 -0.000007477 13 6 0.000001063 -0.000002627 0.000015561 14 1 -0.000001302 -0.000001035 -0.000000734 15 1 0.000003396 -0.000000103 -0.000007919 16 6 -0.000000755 -0.000002989 -0.000008959 17 1 -0.000000122 -0.000000466 0.000001897 18 1 -0.000007888 -0.000001992 -0.000000547 19 8 -0.000014660 -0.000001101 -0.000003606 20 8 0.000010451 -0.000002320 0.000003610 21 6 -0.000001078 -0.000003523 0.000000191 22 1 0.000005317 0.000000233 0.000002348 23 1 0.000000117 -0.000004338 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061505 RMS 0.000014810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020184 RMS 0.000003986 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03935 0.00095 0.00105 0.00216 0.00466 Eigenvalues --- 0.00535 0.01372 0.01420 0.01472 0.01479 Eigenvalues --- 0.01770 0.01961 0.02293 0.02327 0.02509 Eigenvalues --- 0.02855 0.03068 0.03281 0.03293 0.03659 Eigenvalues --- 0.04018 0.04246 0.04685 0.04928 0.05223 Eigenvalues --- 0.05231 0.05355 0.05413 0.06056 0.06359 Eigenvalues --- 0.08155 0.08265 0.08780 0.09283 0.11103 Eigenvalues --- 0.11644 0.12035 0.12654 0.15401 0.16161 Eigenvalues --- 0.16859 0.18794 0.22905 0.23765 0.25389 Eigenvalues --- 0.25873 0.27421 0.28170 0.29652 0.30201 Eigenvalues --- 0.30797 0.31873 0.33143 0.33772 0.34975 Eigenvalues --- 0.34995 0.35867 0.35956 0.38583 0.38713 Eigenvalues --- 0.40535 0.40826 0.43031 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56588 0.56438 0.17034 -0.17025 -0.14818 D63 R2 D13 D11 D27 1 0.14797 -0.13192 0.11540 -0.11537 0.10640 RFO step: Lambda0=2.385277253D-10 Lambda=-1.71501095D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039643 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36606 0.00000 0.00000 0.00249 0.00249 4.36855 R2 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 R3 2.03495 0.00000 0.00000 -0.00006 -0.00006 2.03489 R4 2.63241 -0.00001 0.00000 -0.00026 -0.00026 2.63215 R5 2.62107 -0.00002 0.00000 -0.00015 -0.00015 2.62092 R6 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.86279 -0.00001 0.00000 -0.00010 -0.00010 2.86269 R8 4.37089 -0.00001 0.00000 -0.00240 -0.00240 4.36849 R9 2.62078 0.00002 0.00000 0.00014 0.00014 2.62092 R10 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R11 2.86258 0.00001 0.00000 0.00011 0.00011 2.86269 R12 2.03483 0.00001 0.00000 0.00006 0.00006 2.03489 R13 2.63189 0.00001 0.00000 0.00026 0.00026 2.63215 R14 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R15 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R16 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05509 R17 2.07485 0.00000 0.00000 -0.00002 -0.00002 2.07483 R18 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 R19 2.94361 0.00000 0.00000 0.00000 0.00000 2.94362 R20 4.43250 0.00000 0.00000 -0.00145 -0.00145 4.43104 R21 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R22 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 R23 4.43267 -0.00001 0.00000 -0.00169 -0.00169 4.43099 R24 2.69264 0.00000 0.00000 -0.00010 -0.00010 2.69254 R25 2.69247 0.00000 0.00000 0.00007 0.00007 2.69255 R26 2.07682 0.00000 0.00000 0.00001 0.00001 2.07684 R27 2.07526 0.00000 0.00000 -0.00002 -0.00002 2.07525 A1 1.86501 0.00000 0.00000 -0.00054 -0.00054 1.86447 A2 1.54494 0.00000 0.00000 -0.00080 -0.00080 1.54414 A3 1.86399 0.00000 0.00000 -0.00010 -0.00010 1.86389 A4 2.21569 0.00000 0.00000 0.00041 0.00041 2.21610 A5 1.90189 0.00001 0.00000 0.00024 0.00024 1.90213 A6 1.99773 0.00000 0.00000 0.00025 0.00025 1.99798 A7 1.72933 0.00000 0.00000 -0.00049 -0.00049 1.72884 A8 1.73980 -0.00001 0.00000 0.00000 0.00000 1.73981 A9 1.63629 0.00000 0.00000 -0.00058 -0.00058 1.63572 A10 2.08007 0.00000 0.00000 0.00008 0.00008 2.08015 A11 2.09779 0.00000 0.00000 0.00027 0.00027 2.09807 A12 2.01680 0.00000 0.00000 0.00012 0.00012 2.01691 A13 1.72836 0.00000 0.00000 0.00050 0.00050 1.72885 A14 1.73977 0.00000 0.00000 0.00002 0.00002 1.73979 A15 1.63523 0.00000 0.00000 0.00052 0.00052 1.63575 A16 2.08025 0.00000 0.00000 -0.00009 -0.00009 2.08016 A17 2.09831 0.00000 0.00000 -0.00025 -0.00025 2.09805 A18 2.01704 0.00000 0.00000 -0.00012 -0.00012 2.01691 A19 1.86394 0.00000 0.00000 0.00054 0.00054 1.86448 A20 2.21650 0.00000 0.00000 -0.00040 -0.00040 2.21610 A21 1.90241 -0.00001 0.00000 -0.00027 -0.00027 1.90214 A22 1.54333 0.00000 0.00000 0.00081 0.00081 1.54415 A23 1.86373 0.00000 0.00000 0.00015 0.00015 1.86389 A24 1.99825 0.00000 0.00000 -0.00027 -0.00027 1.99798 A25 2.09927 -0.00001 0.00000 -0.00008 -0.00008 2.09919 A26 2.06705 0.00001 0.00000 0.00018 0.00018 2.06724 A27 2.09124 0.00000 0.00000 -0.00003 -0.00003 2.09121 A28 2.06741 -0.00001 0.00000 -0.00018 -0.00018 2.06723 A29 2.09911 0.00001 0.00000 0.00008 0.00008 2.09919 A30 2.09118 0.00000 0.00000 0.00003 0.00003 2.09121 A31 1.87883 0.00000 0.00000 -0.00009 -0.00009 1.87874 A32 1.91053 0.00000 0.00000 -0.00002 -0.00002 1.91050 A33 1.96737 0.00000 0.00000 0.00003 0.00003 1.96741 A34 1.84448 0.00000 0.00000 0.00007 0.00007 1.84455 A35 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A36 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A37 2.15529 0.00000 0.00000 -0.00031 -0.00031 2.15498 A38 1.96744 0.00000 0.00000 -0.00003 -0.00003 1.96741 A39 1.87863 0.00000 0.00000 0.00012 0.00012 1.87875 A40 1.91054 0.00000 0.00000 -0.00005 -0.00005 1.91049 A41 1.90774 0.00000 0.00000 -0.00001 -0.00001 1.90773 A42 1.94949 0.00000 0.00000 0.00003 0.00003 1.94952 A43 1.84460 0.00000 0.00000 -0.00005 -0.00005 1.84455 A44 2.15498 0.00000 0.00000 0.00003 0.00003 2.15501 A45 1.86597 0.00000 0.00000 0.00002 0.00002 1.86598 A46 1.86606 0.00000 0.00000 -0.00008 -0.00008 1.86598 A47 1.87366 0.00000 0.00000 -0.00002 -0.00002 1.87364 A48 1.91804 0.00000 0.00000 0.00008 0.00008 1.91812 A49 1.91684 0.00000 0.00000 0.00007 0.00007 1.91690 A50 1.91820 0.00000 0.00000 -0.00008 -0.00008 1.91812 A51 1.91697 0.00000 0.00000 -0.00007 -0.00007 1.91690 A52 1.91963 0.00000 0.00000 0.00002 0.00002 1.91965 A53 1.05787 0.00000 0.00000 0.00042 0.00043 1.05829 A54 1.82200 0.00000 0.00000 0.00051 0.00051 1.82251 A55 1.82225 0.00000 0.00000 0.00024 0.00024 1.82248 D1 -0.98605 0.00000 0.00000 0.00012 0.00012 -0.98593 D2 -3.11326 0.00000 0.00000 0.00017 0.00017 -3.11309 D3 1.13266 0.00000 0.00000 0.00018 0.00018 1.13285 D4 1.25411 0.00000 0.00000 0.00015 0.00015 1.25426 D5 -0.87311 0.00000 0.00000 0.00021 0.00021 -0.87290 D6 -2.91037 0.00000 0.00000 0.00022 0.00022 -2.91015 D7 -3.01946 0.00000 0.00000 0.00015 0.00015 -3.01931 D8 1.13650 0.00000 0.00000 0.00021 0.00021 1.13671 D9 -0.90075 0.00000 0.00000 0.00021 0.00021 -0.90054 D10 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D11 1.76355 0.00001 0.00000 0.00129 0.00129 1.76484 D12 -2.00744 0.00000 0.00000 -0.00038 -0.00038 -2.00782 D13 -1.76610 0.00001 0.00000 0.00127 0.00127 -1.76483 D14 -0.00261 0.00001 0.00000 0.00262 0.00262 0.00001 D15 2.50959 0.00000 0.00000 0.00094 0.00094 2.51054 D16 2.00814 -0.00001 0.00000 -0.00033 -0.00033 2.00782 D17 -2.51155 0.00000 0.00000 0.00102 0.00102 -2.51053 D18 0.00066 -0.00001 0.00000 -0.00066 -0.00066 0.00000 D19 1.91002 0.00000 0.00000 -0.00039 -0.00039 1.90963 D20 -0.09873 0.00001 0.00000 0.00017 0.00017 -0.09856 D21 -2.69449 0.00000 0.00000 -0.00127 -0.00127 -2.69576 D22 -1.76215 0.00000 0.00000 -0.00047 -0.00047 -1.76262 D23 1.13779 0.00001 0.00000 -0.00013 -0.00013 1.13766 D24 0.09700 0.00000 0.00000 -0.00074 -0.00074 0.09625 D25 2.99694 0.00000 0.00000 -0.00040 -0.00040 2.99654 D26 2.77969 0.00000 0.00000 0.00044 0.00044 2.78014 D27 -0.60355 0.00000 0.00000 0.00078 0.00078 -0.60276 D28 -1.22182 0.00000 0.00000 -0.00023 -0.00023 -1.22205 D29 2.95622 0.00000 0.00000 -0.00027 -0.00027 2.95595 D30 0.95933 0.00000 0.00000 -0.00025 -0.00025 0.95908 D31 0.57203 0.00000 0.00000 -0.00110 -0.00110 0.57093 D32 -1.53311 0.00000 0.00000 -0.00114 -0.00114 -1.53425 D33 2.75319 0.00000 0.00000 -0.00112 -0.00112 2.75207 D34 -3.01259 0.00000 0.00000 0.00004 0.00004 -3.01255 D35 1.16545 0.00000 0.00000 -0.00001 -0.00001 1.16544 D36 -0.83143 0.00000 0.00000 0.00002 0.00002 -0.83142 D37 0.98583 0.00000 0.00000 0.00011 0.00011 0.98594 D38 -1.25437 0.00000 0.00000 0.00012 0.00012 -1.25424 D39 3.01920 0.00000 0.00000 0.00013 0.00013 3.01933 D40 3.11294 0.00000 0.00000 0.00017 0.00017 3.11310 D41 0.87274 0.00000 0.00000 0.00018 0.00018 0.87292 D42 -1.13689 0.00000 0.00000 0.00019 0.00019 -1.13669 D43 -1.13299 0.00000 0.00000 0.00016 0.00016 -1.13283 D44 2.90999 0.00000 0.00000 0.00018 0.00018 2.91017 D45 0.90037 0.00000 0.00000 0.00019 0.00019 0.90056 D46 -1.13756 0.00000 0.00000 -0.00013 -0.00013 -1.13768 D47 1.76305 0.00000 0.00000 -0.00045 -0.00045 1.76260 D48 -2.99611 0.00000 0.00000 -0.00044 -0.00044 -2.99654 D49 -0.09550 0.00000 0.00000 -0.00076 -0.00076 -0.09626 D50 0.60205 0.00000 0.00000 0.00073 0.00073 0.60278 D51 -2.78053 0.00000 0.00000 0.00041 0.00041 -2.78013 D52 -2.95577 0.00000 0.00000 -0.00022 -0.00022 -2.95599 D53 -0.95894 0.00000 0.00000 -0.00019 -0.00019 -0.95913 D54 1.22221 0.00000 0.00000 -0.00020 -0.00020 1.22202 D55 1.53525 0.00000 0.00000 -0.00107 -0.00107 1.53419 D56 -2.75110 0.00000 0.00000 -0.00104 -0.00104 -2.75214 D57 -0.56995 0.00000 0.00000 -0.00105 -0.00105 -0.57099 D58 -1.16554 0.00000 0.00000 0.00005 0.00005 -1.16549 D59 0.83130 0.00000 0.00000 0.00008 0.00008 0.83137 D60 3.01245 0.00000 0.00000 0.00007 0.00007 3.01252 D61 0.09769 0.00001 0.00000 0.00088 0.00088 0.09856 D62 -1.90994 0.00000 0.00000 0.00030 0.00030 -1.90964 D63 2.69637 0.00000 0.00000 -0.00062 -0.00062 2.69575 D64 0.00065 -0.00001 0.00000 -0.00065 -0.00065 0.00000 D65 -2.90107 0.00000 0.00000 -0.00034 -0.00034 -2.90141 D66 2.90174 0.00000 0.00000 -0.00032 -0.00032 2.90142 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 1.77535 0.00000 0.00000 -0.00063 -0.00063 1.77472 D69 -2.48899 0.00000 0.00000 -0.00071 -0.00071 -2.48970 D70 -0.41610 0.00000 0.00000 -0.00065 -0.00065 -0.41676 D71 -0.00112 0.00000 0.00000 0.00116 0.00116 0.00004 D72 2.08727 0.00000 0.00000 0.00128 0.00128 2.08855 D73 -2.16088 0.00000 0.00000 0.00122 0.00122 -2.15966 D74 -2.08970 0.00000 0.00000 0.00124 0.00124 -2.08846 D75 -0.00130 0.00000 0.00000 0.00136 0.00136 0.00005 D76 2.03373 0.00000 0.00000 0.00130 0.00130 2.03503 D77 2.15860 0.00000 0.00000 0.00115 0.00115 2.15975 D78 -2.03619 0.00000 0.00000 0.00127 0.00127 -2.03492 D79 -0.00116 0.00000 0.00000 0.00121 0.00121 0.00005 D80 0.45061 0.00000 0.00000 0.00018 0.00018 0.45079 D81 -1.27103 0.00000 0.00000 0.00010 0.00010 -1.27093 D82 -1.77366 0.00000 0.00000 -0.00112 -0.00112 -1.77478 D83 0.41786 0.00000 0.00000 -0.00117 -0.00117 0.41669 D84 2.49083 0.00000 0.00000 -0.00120 -0.00120 2.48963 D85 -0.45139 0.00000 0.00000 0.00063 0.00063 -0.45077 D86 1.26983 0.00000 0.00000 0.00117 0.00117 1.27100 D87 -0.15697 0.00000 0.00000 -0.00076 -0.00076 -0.15774 D88 1.92870 0.00000 0.00000 -0.00083 -0.00083 1.92787 D89 -2.24048 0.00000 0.00000 -0.00071 -0.00071 -2.24119 D90 0.15738 0.00000 0.00000 0.00036 0.00036 0.15774 D91 -1.92820 0.00000 0.00000 0.00033 0.00033 -1.92787 D92 2.24080 0.00000 0.00000 0.00039 0.00039 2.24119 D93 -0.48116 0.00000 0.00000 0.00032 0.00032 -0.48084 D94 -1.57716 0.00000 0.00000 -0.00024 -0.00024 -1.57740 D95 1.57711 0.00000 0.00000 0.00029 0.00029 1.57740 D96 0.48110 0.00000 0.00000 -0.00027 -0.00027 0.48084 D97 -2.59349 0.00000 0.00000 0.00017 0.00017 -2.59331 D98 2.59370 0.00000 0.00000 -0.00039 -0.00039 2.59331 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001471 0.001800 YES RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-8.563079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3104 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0768 -DE/DX = 0.0 ! ! R4 R(1,20) 1.393 -DE/DX = 0.0 ! ! R5 R(2,7) 1.387 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0884 -DE/DX = 0.0 ! ! R7 R(2,16) 1.5149 -DE/DX = 0.0 ! ! R8 R(3,4) 2.313 -DE/DX = 0.0 ! ! R9 R(3,9) 1.3869 -DE/DX = 0.0 ! ! R10 R(3,11) 1.0884 -DE/DX = 0.0 ! ! R11 R(3,13) 1.5148 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R13 R(4,19) 1.3927 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0875 -DE/DX = 0.0 ! ! R15 R(7,9) 1.4069 -DE/DX = 0.0 ! ! R16 R(9,10) 1.0875 -DE/DX = 0.0 ! ! R17 R(13,14) 1.098 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0949 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5577 -DE/DX = 0.0 ! ! R20 R(15,22) 2.3456 -DE/DX = 0.0 ! ! R21 R(16,17) 1.0979 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0948 -DE/DX = 0.0 ! ! R23 R(18,22) 2.3457 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4249 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4248 -DE/DX = 0.0 ! ! R26 R(21,22) 1.099 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 106.8575 -DE/DX = 0.0 ! ! A2 A(2,1,5) 88.5184 -DE/DX = 0.0 ! ! A3 A(2,1,20) 106.7989 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.9499 -DE/DX = 0.0 ! ! A5 A(4,1,20) 108.9703 -DE/DX = 0.0 ! ! A6 A(5,1,20) 114.4613 -DE/DX = 0.0 ! ! A7 A(1,2,7) 99.0833 -DE/DX = 0.0 ! ! A8 A(1,2,12) 99.6834 -DE/DX = 0.0 ! ! A9 A(1,2,16) 93.7528 -DE/DX = 0.0 ! ! A10 A(7,2,12) 119.1793 -DE/DX = 0.0 ! ! A11 A(7,2,16) 120.1946 -DE/DX = 0.0 ! ! A12 A(12,2,16) 115.554 -DE/DX = 0.0 ! ! A13 A(4,3,9) 99.0276 -DE/DX = 0.0 ! ! A14 A(4,3,11) 99.6813 -DE/DX = 0.0 ! ! A15 A(4,3,13) 93.6916 -DE/DX = 0.0 ! ! A16 A(9,3,11) 119.1893 -DE/DX = 0.0 ! ! A17 A(9,3,13) 120.224 -DE/DX = 0.0 ! ! A18 A(11,3,13) 115.5676 -DE/DX = 0.0 ! ! A19 A(1,4,3) 106.7961 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.9959 -DE/DX = 0.0 ! ! A21 A(1,4,19) 108.9998 -DE/DX = 0.0 ! ! A22 A(3,4,6) 88.4265 -DE/DX = 0.0 ! ! A23 A(3,4,19) 106.7841 -DE/DX = 0.0 ! ! A24 A(6,4,19) 114.4913 -DE/DX = 0.0 ! ! A25 A(2,7,8) 120.2794 -DE/DX = 0.0 ! ! A26 A(2,7,9) 118.4334 -DE/DX = 0.0 ! ! A27 A(8,7,9) 119.8191 -DE/DX = 0.0 ! ! A28 A(3,9,7) 118.4539 -DE/DX = 0.0 ! ! A29 A(3,9,10) 120.2702 -DE/DX = 0.0 ! ! A30 A(7,9,10) 119.816 -DE/DX = 0.0 ! ! A31 A(3,13,14) 107.6489 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.4651 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.7222 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.6808 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.3038 -DE/DX = 0.0 ! ! A36 A(15,13,16) 111.6996 -DE/DX = 0.0 ! ! A37 A(13,15,22) 123.4889 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.7259 -DE/DX = 0.0 ! ! A39 A(2,16,17) 107.6378 -DE/DX = 0.0 ! ! A40 A(2,16,18) 109.4658 -DE/DX = 0.0 ! ! A41 A(13,16,17) 109.3054 -DE/DX = 0.0 ! ! A42 A(13,16,18) 111.6975 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.6878 -DE/DX = 0.0 ! ! A44 A(16,18,22) 123.4714 -DE/DX = 0.0 ! ! A45 A(4,19,21) 106.912 -DE/DX = 0.0 ! ! A46 A(1,20,21) 106.9173 -DE/DX = 0.0 ! ! A47 A(19,21,20) 107.353 -DE/DX = 0.0 ! ! A48 A(19,21,22) 109.8958 -DE/DX = 0.0 ! ! A49 A(19,21,23) 109.8266 -DE/DX = 0.0 ! ! A50 A(20,21,22) 109.905 -DE/DX = 0.0 ! ! A51 A(20,21,23) 109.8341 -DE/DX = 0.0 ! ! A52 A(22,21,23) 109.9865 -DE/DX = 0.0 ! ! A53 A(15,22,18) 60.6115 -DE/DX = 0.0 ! ! A54 A(15,22,21) 104.3929 -DE/DX = 0.0 ! ! A55 A(18,22,21) 104.4071 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -56.4962 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -178.3769 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 64.8968 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 71.855 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -50.0257 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -166.752 -DE/DX = 0.0 ! ! D7 D(20,1,2,7) -173.0024 -DE/DX = 0.0 ! ! D8 D(20,1,2,12) 65.1169 -DE/DX = 0.0 ! ! D9 D(20,1,2,16) -51.6094 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0029 -DE/DX = 0.0 ! ! D11 D(2,1,4,6) 101.0437 -DE/DX = 0.0 ! ! D12 D(2,1,4,19) -115.0178 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -101.1902 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) -0.1493 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) 143.7892 -DE/DX = 0.0 ! ! D16 D(20,1,4,3) 115.0582 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) -143.9009 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) 0.0375 -DE/DX = 0.0 ! ! D19 D(2,1,20,21) 109.4362 -DE/DX = 0.0 ! ! D20 D(4,1,20,21) -5.657 -DE/DX = 0.0 ! ! D21 D(5,1,20,21) -154.3831 -DE/DX = 0.0 ! ! D22 D(1,2,7,8) -100.9639 -DE/DX = 0.0 ! ! D23 D(1,2,7,9) 65.1906 -DE/DX = 0.0 ! ! D24 D(12,2,7,8) 5.5575 -DE/DX = 0.0 ! ! D25 D(12,2,7,9) 171.7119 -DE/DX = 0.0 ! ! D26 D(16,2,7,8) 159.2647 -DE/DX = 0.0 ! ! D27 D(16,2,7,9) -34.5808 -DE/DX = 0.0 ! ! D28 D(1,2,16,13) -70.0052 -DE/DX = 0.0 ! ! D29 D(1,2,16,17) 169.3789 -DE/DX = 0.0 ! ! D30 D(1,2,16,18) 54.9658 -DE/DX = 0.0 ! ! D31 D(7,2,16,13) 32.775 -DE/DX = 0.0 ! ! D32 D(7,2,16,17) -87.8408 -DE/DX = 0.0 ! ! D33 D(7,2,16,18) 157.7461 -DE/DX = 0.0 ! ! D34 D(12,2,16,13) -172.6088 -DE/DX = 0.0 ! ! D35 D(12,2,16,17) 66.7753 -DE/DX = 0.0 ! ! D36 D(12,2,16,18) -47.6377 -DE/DX = 0.0 ! ! D37 D(9,3,4,1) 56.4841 -DE/DX = 0.0 ! ! D38 D(9,3,4,6) -71.8699 -DE/DX = 0.0 ! ! D39 D(9,3,4,19) 172.9871 -DE/DX = 0.0 ! ! D40 D(11,3,4,1) 178.3581 -DE/DX = 0.0 ! ! D41 D(11,3,4,6) 50.0041 -DE/DX = 0.0 ! ! D42 D(11,3,4,19) -65.1389 -DE/DX = 0.0 ! ! D43 D(13,3,4,1) -64.9157 -DE/DX = 0.0 ! ! D44 D(13,3,4,6) 166.7303 -DE/DX = 0.0 ! ! D45 D(13,3,4,19) 51.5873 -DE/DX = 0.0 ! ! D46 D(4,3,9,7) -65.1772 -DE/DX = 0.0 ! ! D47 D(4,3,9,10) 101.0152 -DE/DX = 0.0 ! ! D48 D(11,3,9,7) -171.6643 -DE/DX = 0.0 ! ! D49 D(11,3,9,10) -5.4719 -DE/DX = 0.0 ! ! D50 D(13,3,9,7) 34.4949 -DE/DX = 0.0 ! ! D51 D(13,3,9,10) -159.3127 -DE/DX = 0.0 ! ! D52 D(4,3,13,14) -169.3533 -DE/DX = 0.0 ! ! D53 D(4,3,13,15) -54.943 -DE/DX = 0.0 ! ! D54 D(4,3,13,16) 70.0277 -DE/DX = 0.0 ! ! D55 D(9,3,13,14) 87.9634 -DE/DX = 0.0 ! ! D56 D(9,3,13,15) -157.6262 -DE/DX = 0.0 ! ! D57 D(9,3,13,16) -32.6556 -DE/DX = 0.0 ! ! D58 D(11,3,13,14) -66.7806 -DE/DX = 0.0 ! ! D59 D(11,3,13,15) 47.6297 -DE/DX = 0.0 ! ! D60 D(11,3,13,16) 172.6004 -DE/DX = 0.0 ! ! D61 D(1,4,19,21) 5.597 -DE/DX = 0.0 ! ! D62 D(3,4,19,21) -109.4315 -DE/DX = 0.0 ! ! D63 D(6,4,19,21) 154.4906 -DE/DX = 0.0 ! ! D64 D(2,7,9,3) 0.0375 -DE/DX = 0.0 ! ! D65 D(2,7,9,10) -166.2193 -DE/DX = 0.0 ! ! D66 D(8,7,9,3) 166.2574 -DE/DX = 0.0 ! ! D67 D(8,7,9,10) 0.0006 -DE/DX = 0.0 ! ! D68 D(3,13,15,22) 101.7201 -DE/DX = 0.0 ! ! D69 D(14,13,15,22) -142.6084 -DE/DX = 0.0 ! ! D70 D(16,13,15,22) -23.841 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0643 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 119.592 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -123.8094 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -119.731 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0747 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.5239 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 123.6788 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.665 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0663 -DE/DX = 0.0 ! ! D80 D(13,15,22,18) 25.8183 -DE/DX = 0.0 ! ! D81 D(13,15,22,21) -72.8247 -DE/DX = 0.0 ! ! D82 D(2,16,18,22) -101.6231 -DE/DX = 0.0 ! ! D83 D(13,16,18,22) 23.9417 -DE/DX = 0.0 ! ! D84 D(17,16,18,22) 142.7143 -DE/DX = 0.0 ! ! D85 D(16,18,22,15) -25.863 -DE/DX = 0.0 ! ! D86 D(16,18,22,21) 72.7561 -DE/DX = 0.0 ! ! D87 D(4,19,21,20) -8.9939 -DE/DX = 0.0 ! ! D88 D(4,19,21,22) 110.5064 -DE/DX = 0.0 ! ! D89 D(4,19,21,23) -128.3701 -DE/DX = 0.0 ! ! D90 D(1,20,21,19) 9.0169 -DE/DX = 0.0 ! ! D91 D(1,20,21,22) -110.4775 -DE/DX = 0.0 ! ! D92 D(1,20,21,23) 128.3882 -DE/DX = 0.0 ! ! D93 D(19,21,22,15) -27.5683 -DE/DX = 0.0 ! ! D94 D(19,21,22,18) -90.3646 -DE/DX = 0.0 ! ! D95 D(20,21,22,15) 90.3615 -DE/DX = 0.0 ! ! D96 D(20,21,22,18) 27.5652 -DE/DX = 0.0 ! ! D97 D(23,21,22,15) -148.5958 -DE/DX = 0.0 ! ! D98 D(23,21,22,18) 148.6079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738353 -0.695445 -0.997661 2 6 0 1.172870 -1.363832 0.115227 3 6 0 1.174538 1.364227 0.114685 4 6 0 -0.738924 0.694237 -0.998699 5 1 0 -0.457752 -1.343250 -1.810814 6 1 0 -0.456921 1.341710 -1.811547 7 6 0 2.117733 -0.703988 -0.656552 8 1 0 2.685109 -1.245199 -1.410099 9 6 0 2.118184 0.702893 -0.657028 10 1 0 2.685924 1.243187 -1.410980 11 1 0 1.073161 2.443709 0.019561 12 1 0 1.071237 -2.443418 0.021450 13 6 0 0.726820 0.779682 1.438508 14 1 0 1.415457 1.142905 2.212700 15 1 0 -0.255497 1.184675 1.702593 16 6 0 0.726703 -0.778011 1.439141 17 1 0 1.416275 -1.140733 2.212706 18 1 0 -0.255356 -1.182593 1.704688 19 8 0 -1.820736 1.147779 -0.247905 20 8 0 -1.820691 -1.148167 -0.246618 21 6 0 -2.429147 0.000067 0.337664 22 1 0 -2.261073 0.000766 1.423744 23 1 0 -3.506453 -0.000004 0.124555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310418 0.000000 3 C 3.023031 2.728059 0.000000 4 C 1.389683 3.021826 2.312973 0.000000 5 H 1.076850 2.523684 3.701668 2.211322 0.000000 6 H 2.211700 3.699815 2.524388 1.076786 2.684961 7 C 2.876397 1.387013 2.400403 3.198842 2.893804 8 H 3.491765 2.151177 3.378741 3.956597 3.169820 9 C 3.198622 2.400281 1.386857 2.877478 3.486168 10 H 3.956614 3.378637 2.150951 3.492979 4.090503 11 H 3.764387 3.810047 1.088397 2.716828 4.476050 12 H 2.714519 1.088407 3.810187 3.763279 2.627807 13 C 3.202757 2.558258 1.514811 2.845291 4.058096 14 H 4.280753 3.277494 2.123368 3.893037 5.087095 15 H 3.325564 3.324884 2.144456 2.787689 4.333052 16 C 2.844505 1.514925 2.558109 3.202911 3.504944 17 H 3.891935 2.123308 3.276423 4.280784 4.443163 18 H 2.788062 2.144543 3.325507 3.326354 3.524986 19 O 2.265207 3.924504 3.024895 1.392735 3.241240 20 O 1.393011 3.023053 3.926075 2.265017 2.083835 21 C 2.263982 3.858007 3.859688 2.263756 3.210429 22 H 2.943907 3.919988 3.921234 2.943819 3.939633 23 H 3.066820 4.874031 4.875746 3.066413 3.852861 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 4.089696 1.087501 0.000000 9 C 2.893470 1.406880 2.164158 0.000000 10 H 3.169801 2.164137 2.488386 1.087516 0.000000 11 H 2.628404 3.384709 4.272042 2.140160 2.467530 12 H 4.474633 2.140201 2.467720 3.384627 4.272016 13 C 3.504280 2.919793 4.006195 2.516557 3.488912 14 H 4.442959 3.483792 4.521031 2.987101 3.841249 15 H 3.523409 3.842504 4.923444 3.381462 4.283657 16 C 4.057234 2.516421 3.488809 2.919455 4.005867 17 H 5.085862 2.985872 3.839996 3.482384 4.519533 18 H 4.333202 3.381726 4.283941 3.842714 4.923710 19 O 2.083884 4.371221 5.232559 3.985022 4.655301 20 O 3.241660 3.984536 4.654604 4.371453 5.232962 21 C 3.210730 4.707258 5.546257 4.707610 5.546805 22 H 3.939568 4.898801 5.835050 4.899029 5.835413 23 H 3.853353 5.721643 6.499316 5.722017 6.499917 11 12 13 14 15 11 H 0.000000 12 H 4.887128 0.000000 13 C 2.214125 3.537661 0.000000 14 H 2.572764 4.216844 1.097964 0.000000 15 H 2.486583 4.213019 1.094855 1.747581 0.000000 16 C 3.537615 2.214076 1.557692 2.182359 2.210488 17 H 4.216140 2.572477 2.182366 2.283638 2.909047 18 H 4.213630 2.486527 2.210440 2.908201 2.367269 19 O 3.182076 4.618740 3.077260 4.065409 2.501156 20 O 4.620260 3.180061 3.611934 4.665824 3.419271 21 C 4.282375 4.280572 3.432169 4.427507 2.826850 22 H 4.365411 4.364030 3.087787 3.929860 2.345577 23 H 5.191880 5.190005 4.500554 5.467339 3.802945 16 17 18 19 20 16 C 0.000000 17 H 1.097943 0.000000 18 H 1.094825 1.747622 0.000000 19 O 3.611681 4.665847 3.419601 0.000000 20 O 3.077014 4.065253 2.501811 2.295946 0.000000 21 C 3.431915 4.427693 2.827155 1.424886 1.424796 22 H 3.087642 3.930441 2.345670 2.074596 2.074631 23 H 4.500338 5.467621 3.803284 2.073108 2.073123 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.098183 1.799685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116354 1.0146942 0.9502518 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17745 -19.17736 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18671 -10.18060 -10.18042 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51123 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44623 -0.44317 -0.44093 -0.40589 -0.39728 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34899 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28638 -0.19839 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11234 0.11803 Alpha virt. eigenvalues -- 0.12096 0.12311 0.13535 0.14373 0.14546 Alpha virt. eigenvalues -- 0.16315 0.17131 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20332 0.22857 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48507 0.50601 0.52006 Alpha virt. eigenvalues -- 0.54453 0.54459 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60774 0.61229 0.63137 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78407 0.78729 0.79534 0.81924 Alpha virt. eigenvalues -- 0.83513 0.83625 0.84763 0.86003 0.86367 Alpha virt. eigenvalues -- 0.86785 0.87211 0.87919 0.90076 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99479 1.00114 1.01425 Alpha virt. eigenvalues -- 1.01439 1.07568 1.08802 1.09966 1.13568 Alpha virt. eigenvalues -- 1.13782 1.17551 1.19388 1.23494 1.25417 Alpha virt. eigenvalues -- 1.32783 1.33251 1.35519 1.37550 1.37719 Alpha virt. eigenvalues -- 1.39088 1.42797 1.45749 1.46390 1.53862 Alpha virt. eigenvalues -- 1.58276 1.62002 1.66130 1.68206 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72683 1.75095 1.82023 1.84667 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93103 1.93642 1.93851 1.94827 1.94979 Alpha virt. eigenvalues -- 1.97464 2.01522 2.01643 2.04341 2.05469 Alpha virt. eigenvalues -- 2.05646 2.07352 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25844 2.26458 2.27529 2.29599 Alpha virt. eigenvalues -- 2.30062 2.32922 2.33017 2.35664 2.37029 Alpha virt. eigenvalues -- 2.39160 2.42145 2.43430 2.44437 2.44811 Alpha virt. eigenvalues -- 2.45641 2.48154 2.48253 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55558 2.58451 2.59447 2.60118 Alpha virt. eigenvalues -- 2.60713 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73448 2.75379 2.77410 2.77855 2.81127 Alpha virt. eigenvalues -- 2.82598 2.85036 2.85781 2.89835 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07408 3.11399 Alpha virt. eigenvalues -- 3.24276 3.24905 3.26567 3.26794 3.27989 Alpha virt. eigenvalues -- 3.32658 3.36976 3.40038 3.43031 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63654 3.75671 4.05932 4.18899 Alpha virt. eigenvalues -- 4.21722 4.35456 4.41711 4.49211 4.52873 Alpha virt. eigenvalues -- 4.57792 4.65498 4.82764 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864986 0.112445 -0.007033 0.487561 0.393089 -0.041988 2 C 0.112445 4.971276 -0.023909 -0.007061 -0.018340 0.001022 3 C -0.007033 -0.023909 4.970952 0.112143 0.001024 -0.018218 4 C 0.487561 -0.007061 0.112143 4.864659 -0.041979 0.393085 5 H 0.393089 -0.018340 0.001024 -0.041979 0.570608 -0.000317 6 H -0.041988 0.001022 -0.018218 0.393085 -0.000317 0.570422 7 C -0.017866 0.545963 -0.048978 -0.022351 -0.004308 0.002093 8 H 0.000520 -0.050189 0.005961 -0.000047 0.000360 0.000019 9 C -0.022291 -0.048910 0.546367 -0.017623 0.002084 -0.004302 10 H -0.000045 0.005962 -0.050182 0.000523 0.000019 0.000357 11 H 0.001175 0.000125 0.372421 -0.008865 -0.000035 -0.000744 12 H -0.008907 0.372410 0.000127 0.001184 -0.000755 -0.000035 13 C -0.014377 -0.034989 0.372408 -0.004355 0.000295 0.000388 14 H 0.000382 0.002443 -0.039901 0.001977 0.000004 -0.000066 15 H 0.000516 0.001526 -0.033725 -0.010809 -0.000050 0.000553 16 C -0.004456 0.372319 -0.035004 -0.014427 0.000400 0.000296 17 H 0.001983 -0.039889 0.002430 0.000382 -0.000067 0.000004 18 H -0.010764 -0.033729 0.001536 0.000518 0.000553 -0.000050 19 O -0.039775 -0.000382 -0.010655 0.227890 0.002529 -0.035456 20 O 0.227725 -0.010681 -0.000379 -0.039757 -0.035474 0.002531 21 C -0.056684 0.000222 0.000224 -0.056678 0.005401 0.005406 22 H 0.004744 0.000702 0.000699 0.004755 -0.000396 -0.000395 23 H 0.003815 -0.000072 -0.000072 0.003807 0.000073 0.000072 7 8 9 10 11 12 1 C -0.017866 0.000520 -0.022291 -0.000045 0.001175 -0.008907 2 C 0.545963 -0.050189 -0.048910 0.005962 0.000125 0.372410 3 C -0.048978 0.005961 0.546367 -0.050182 0.372421 0.000127 4 C -0.022351 -0.000047 -0.017623 0.000523 -0.008865 0.001184 5 H -0.004308 0.000360 0.002084 0.000019 -0.000035 -0.000755 6 H 0.002093 0.000019 -0.004302 0.000357 -0.000744 -0.000035 7 C 4.862033 0.376970 0.511654 -0.050040 0.007434 -0.041028 8 H 0.376970 0.655774 -0.050010 -0.007978 -0.000152 -0.008624 9 C 0.511654 -0.050010 4.861262 0.376952 -0.041025 0.007437 10 H -0.050040 -0.007978 0.376952 0.655802 -0.008628 -0.000152 11 H 0.007434 -0.000152 -0.041025 -0.008628 0.644884 -0.000005 12 H -0.041028 -0.008624 0.007437 -0.000152 -0.000005 0.644887 13 C -0.029560 -0.000095 -0.028150 0.005511 -0.049695 0.005246 14 H 0.001732 -0.000001 -0.006020 -0.000043 -0.000942 -0.000120 15 H 0.001089 0.000018 0.003708 -0.000209 -0.001262 -0.000162 16 C -0.028105 0.005508 -0.029572 -0.000096 0.005247 -0.049684 17 H -0.006042 -0.000043 0.001741 -0.000001 -0.000120 -0.000943 18 H 0.003716 -0.000209 0.001086 0.000018 -0.000161 -0.001263 19 O 0.000487 0.000001 0.000579 -0.000015 0.000537 -0.000013 20 O 0.000587 -0.000015 0.000485 0.000001 -0.000013 0.000539 21 C -0.000122 0.000000 -0.000122 0.000000 -0.000030 -0.000030 22 H -0.000064 0.000000 -0.000063 0.000000 0.000012 0.000012 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014377 0.000382 0.000516 -0.004456 0.001983 -0.010764 2 C -0.034989 0.002443 0.001526 0.372319 -0.039889 -0.033729 3 C 0.372408 -0.039901 -0.033725 -0.035004 0.002430 0.001536 4 C -0.004355 0.001977 -0.010809 -0.014427 0.000382 0.000518 5 H 0.000295 0.000004 -0.000050 0.000400 -0.000067 0.000553 6 H 0.000388 -0.000066 0.000553 0.000296 0.000004 -0.000050 7 C -0.029560 0.001732 0.001089 -0.028105 -0.006042 0.003716 8 H -0.000095 -0.000001 0.000018 0.005508 -0.000043 -0.000209 9 C -0.028150 -0.006020 0.003708 -0.029572 0.001741 0.001086 10 H 0.005511 -0.000043 -0.000209 -0.000096 -0.000001 0.000018 11 H -0.049695 -0.000942 -0.001262 0.005247 -0.000120 -0.000161 12 H 0.005246 -0.000120 -0.000162 -0.049684 -0.000943 -0.001263 13 C 4.950532 0.385672 0.362147 0.338139 -0.033930 -0.028223 14 H 0.385672 0.636259 -0.042543 -0.033952 -0.014119 0.004602 15 H 0.362147 -0.042543 0.642340 -0.028214 0.004607 -0.013677 16 C 0.338139 -0.033952 -0.028214 4.950606 0.385648 0.362173 17 H -0.033930 -0.014119 0.004607 0.385648 0.636227 -0.042516 18 H -0.028223 0.004602 -0.013677 0.362173 -0.042516 0.642290 19 O -0.005153 0.000032 0.013127 0.000399 -0.000028 0.000135 20 O 0.000392 -0.000028 0.000136 -0.005141 0.000032 0.013095 21 C -0.000350 -0.000020 -0.000769 -0.000346 -0.000020 -0.000765 22 H 0.000446 0.000089 -0.002381 0.000439 0.000089 -0.002373 23 H 0.000060 -0.000002 0.000255 0.000060 -0.000002 0.000254 19 20 21 22 23 1 C -0.039775 0.227725 -0.056684 0.004744 0.003815 2 C -0.000382 -0.010681 0.000222 0.000702 -0.000072 3 C -0.010655 -0.000379 0.000224 0.000699 -0.000072 4 C 0.227890 -0.039757 -0.056678 0.004755 0.003807 5 H 0.002529 -0.035474 0.005401 -0.000396 0.000073 6 H -0.035456 0.002531 0.005406 -0.000395 0.000072 7 C 0.000487 0.000587 -0.000122 -0.000064 0.000006 8 H 0.000001 -0.000015 0.000000 0.000000 0.000000 9 C 0.000579 0.000485 -0.000122 -0.000063 0.000006 10 H -0.000015 0.000001 0.000000 0.000000 0.000000 11 H 0.000537 -0.000013 -0.000030 0.000012 0.000000 12 H -0.000013 0.000539 -0.000030 0.000012 0.000000 13 C -0.005153 0.000392 -0.000350 0.000446 0.000060 14 H 0.000032 -0.000028 -0.000020 0.000089 -0.000002 15 H 0.013127 0.000136 -0.000769 -0.002381 0.000255 16 C 0.000399 -0.005141 -0.000346 0.000439 0.000060 17 H -0.000028 0.000032 -0.000020 0.000089 -0.000002 18 H 0.000135 0.013095 -0.000765 -0.002373 0.000254 19 O 8.207505 -0.042326 0.255474 -0.050653 -0.035072 20 O -0.042326 8.207760 0.255591 -0.050659 -0.035082 21 C 0.255474 0.255591 4.546148 0.371245 0.376617 22 H -0.050653 -0.050659 0.371245 0.698589 -0.074257 23 H -0.035072 -0.035082 0.376617 -0.074257 0.650600 Mulliken charges: 1 1 C 0.125248 2 C -0.118264 3 C -0.118234 4 C 0.125468 5 H 0.125283 6 H 0.125324 7 C -0.065301 8 H 0.072232 9 C -0.065275 10 H 0.072244 11 H 0.079841 12 H 0.079879 13 C -0.192357 14 H 0.104565 15 H 0.103780 16 C -0.192240 17 H 0.104577 18 H 0.103755 19 O -0.489167 20 O -0.489320 21 C 0.299609 22 H 0.099417 23 H 0.108936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250532 2 C -0.038385 3 C -0.038393 4 C 0.250792 7 C 0.006931 9 C 0.006969 13 C 0.015988 16 C 0.016092 19 O -0.489167 20 O -0.489320 21 C 0.507963 Electronic spatial extent (au): = 1460.8795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3020 Y= -0.0010 Z= -0.2281 Tot= 0.3784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0142 YY= -66.3017 ZZ= -61.1334 XY= -0.0032 XZ= 2.5778 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5311 YY= -1.8186 ZZ= 3.3497 XY= -0.0032 XZ= 2.5778 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3799 YYY= 0.0104 ZZZ= -4.4591 XYY= -4.5792 XXY= -0.0161 XXZ= 2.4172 XZZ= 4.3631 YZZ= -0.0056 YYZ= -4.5690 XYZ= -0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8586 YYYY= -454.4646 ZZZZ= -400.8086 XXXY= -0.0381 XXXZ= 25.0648 YYYX= 0.0022 YYYZ= -0.0035 ZZZX= -1.5665 ZZZY= 0.0229 XXYY= -270.1269 XXZZ= -230.5321 YYZZ= -137.1137 XXYZ= -0.0232 YYXZ= 2.4993 ZZXY= 0.0067 N-N= 6.508623383629D+02 E-N=-2.466739065783D+03 KE= 4.958815796964D+02 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RB3LYP|6-31G(d,p)|C9H12O2|EM2015|02 -Nov-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.7383530427,-0. 6954454309,-0.9976612502|C,1.1728695951,-1.3638319705,0.1152270254|C,1 .1745378891,1.3642268766,0.1146851992|C,-0.738923655,0.6942373847,-0.9 986989265|H,-0.4577515732,-1.3432502153,-1.810813544|H,-0.4569214578,1 .3417101633,-1.8115467561|C,2.1177334173,-0.703987622,-0.6565518763|H, 2.6851088706,-1.2451987265,-1.4100988563|C,2.1181840576,0.7028926378,- 0.6570275935|H,2.6859235597,1.2431867407,-1.4109802194|H,1.0731606079, 2.4437088576,0.0195605342|H,1.0712374984,-2.4434179587,0.0214504505|C, 0.7268197196,0.7796815596,1.4385082173|H,1.4154571619,1.1429049863,2.2 126995371|H,-0.2554968301,1.18467524,1.702593198|C,0.7267027404,-0.778 010631,1.4391406588|H,1.4162745801,-1.1407326674,2.212705595|H,-0.2553 561065,-1.1825931789,1.7046881424|O,-1.820736224,1.1477792786,-0.24790 54141|O,-1.820691466,-1.1481668316,-0.2466184986|C,-2.4291465101,0.000 0665089,0.3376638035|H,-2.2610726305,0.0007663579,1.4237440239|H,-3.50 64532015,-0.0000043591,0.12455455||Version=EM64W-G09RevD.01|State=1-A| HF=-500.506565|RMSD=9.740e-009|RMSF=1.481e-005|Dipole=-0.1158522,0.000 4154,-0.0935241|Quadrupole=-1.0111337,-1.3521006,2.3632343,-0.0015257, -2.0294207,0.0012585|PG=C01 [X(C9H12O2)]||@ THE WHOLE OF SCIENCE IS NOTHING MORE THAN A REFINEMENT OF EVERYDAY THINKING. -- A. EINSTEIN Job cpu time: 0 days 0 hours 21 minutes 1.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 20:43:56 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7383530427,-0.6954454309,-0.9976612502 C,0,1.1728695951,-1.3638319705,0.1152270254 C,0,1.1745378891,1.3642268766,0.1146851992 C,0,-0.738923655,0.6942373847,-0.9986989265 H,0,-0.4577515732,-1.3432502153,-1.810813544 H,0,-0.4569214578,1.3417101633,-1.8115467561 C,0,2.1177334173,-0.703987622,-0.6565518763 H,0,2.6851088706,-1.2451987265,-1.4100988563 C,0,2.1181840576,0.7028926378,-0.6570275935 H,0,2.6859235597,1.2431867407,-1.4109802194 H,0,1.0731606079,2.4437088576,0.0195605342 H,0,1.0712374984,-2.4434179587,0.0214504505 C,0,0.7268197196,0.7796815596,1.4385082173 H,0,1.4154571619,1.1429049863,2.2126995371 H,0,-0.2554968301,1.18467524,1.702593198 C,0,0.7267027404,-0.778010631,1.4391406588 H,0,1.4162745801,-1.1407326674,2.212705595 H,0,-0.2553561065,-1.1825931789,1.7046881424 O,0,-1.820736224,1.1477792786,-0.2479054141 O,0,-1.820691466,-1.1481668316,-0.2466184986 C,0,-2.4291465101,0.0000665089,0.3376638035 H,0,-2.2610726305,0.0007663579,1.4237440239 H,0,-3.5064532015,-0.0000043591,0.12455455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3104 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0768 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.387 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0884 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.5149 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.313 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.3869 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.0884 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.5148 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0768 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.3927 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0875 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.4069 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0875 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.098 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.3456 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0948 calculate D2E/DX2 analytically ! ! R23 R(18,22) 2.3457 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4249 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4248 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 106.8575 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 88.5184 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 106.7989 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.9499 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 108.9703 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 114.4613 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 99.0833 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 99.6834 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 93.7528 calculate D2E/DX2 analytically ! ! A10 A(7,2,12) 119.1793 calculate D2E/DX2 analytically ! ! A11 A(7,2,16) 120.1946 calculate D2E/DX2 analytically ! ! A12 A(12,2,16) 115.554 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 99.0276 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 99.6813 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 93.6916 calculate D2E/DX2 analytically ! ! A16 A(9,3,11) 119.1893 calculate D2E/DX2 analytically ! ! A17 A(9,3,13) 120.224 calculate D2E/DX2 analytically ! ! A18 A(11,3,13) 115.5676 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 106.7961 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.9959 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 108.9998 calculate D2E/DX2 analytically ! ! A22 A(3,4,6) 88.4265 calculate D2E/DX2 analytically ! ! A23 A(3,4,19) 106.7841 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 114.4913 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 120.2794 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 118.4334 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 119.8191 calculate D2E/DX2 analytically ! ! A28 A(3,9,7) 118.4539 calculate D2E/DX2 analytically ! ! A29 A(3,9,10) 120.2702 calculate D2E/DX2 analytically ! ! A30 A(7,9,10) 119.816 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 107.6489 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.4651 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.7222 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.6808 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.3038 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.6996 calculate D2E/DX2 analytically ! ! A37 A(13,15,22) 123.4889 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.7259 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 107.6378 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 109.4658 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 109.3054 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 111.6975 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.6878 calculate D2E/DX2 analytically ! ! A44 A(16,18,22) 123.4714 calculate D2E/DX2 analytically ! ! A45 A(4,19,21) 106.912 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 106.9173 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 107.353 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 109.8958 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 109.8266 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 109.905 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 109.8341 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 109.9865 calculate D2E/DX2 analytically ! ! A53 A(15,22,18) 60.6115 calculate D2E/DX2 analytically ! ! A54 A(15,22,21) 104.3929 calculate D2E/DX2 analytically ! ! A55 A(18,22,21) 104.4071 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.4962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -178.3769 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 64.8968 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 71.855 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -50.0257 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -166.752 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,7) -173.0024 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,12) 65.1169 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,16) -51.6094 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0029 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,6) 101.0437 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,19) -115.0178 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -101.1902 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) -0.1493 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) 143.7892 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,3) 115.0582 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) -143.9009 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0375 calculate D2E/DX2 analytically ! ! D19 D(2,1,20,21) 109.4362 calculate D2E/DX2 analytically ! ! D20 D(4,1,20,21) -5.657 calculate D2E/DX2 analytically ! ! D21 D(5,1,20,21) -154.3831 calculate D2E/DX2 analytically ! ! D22 D(1,2,7,8) -100.9639 calculate D2E/DX2 analytically ! ! D23 D(1,2,7,9) 65.1906 calculate D2E/DX2 analytically ! ! D24 D(12,2,7,8) 5.5575 calculate D2E/DX2 analytically ! ! D25 D(12,2,7,9) 171.7119 calculate D2E/DX2 analytically ! ! D26 D(16,2,7,8) 159.2647 calculate D2E/DX2 analytically ! ! D27 D(16,2,7,9) -34.5808 calculate D2E/DX2 analytically ! ! D28 D(1,2,16,13) -70.0052 calculate D2E/DX2 analytically ! ! D29 D(1,2,16,17) 169.3789 calculate D2E/DX2 analytically ! ! D30 D(1,2,16,18) 54.9658 calculate D2E/DX2 analytically ! ! D31 D(7,2,16,13) 32.775 calculate D2E/DX2 analytically ! ! D32 D(7,2,16,17) -87.8408 calculate D2E/DX2 analytically ! ! D33 D(7,2,16,18) 157.7461 calculate D2E/DX2 analytically ! ! D34 D(12,2,16,13) -172.6088 calculate D2E/DX2 analytically ! ! D35 D(12,2,16,17) 66.7753 calculate D2E/DX2 analytically ! ! D36 D(12,2,16,18) -47.6377 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,1) 56.4841 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,6) -71.8699 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,19) 172.9871 calculate D2E/DX2 analytically ! ! D40 D(11,3,4,1) 178.3581 calculate D2E/DX2 analytically ! ! D41 D(11,3,4,6) 50.0041 calculate D2E/DX2 analytically ! ! D42 D(11,3,4,19) -65.1389 calculate D2E/DX2 analytically ! ! D43 D(13,3,4,1) -64.9157 calculate D2E/DX2 analytically ! ! D44 D(13,3,4,6) 166.7303 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,19) 51.5873 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,7) -65.1772 calculate D2E/DX2 analytically ! ! D47 D(4,3,9,10) 101.0152 calculate D2E/DX2 analytically ! ! D48 D(11,3,9,7) -171.6643 calculate D2E/DX2 analytically ! ! D49 D(11,3,9,10) -5.4719 calculate D2E/DX2 analytically ! ! D50 D(13,3,9,7) 34.4949 calculate D2E/DX2 analytically ! ! D51 D(13,3,9,10) -159.3127 calculate D2E/DX2 analytically ! ! D52 D(4,3,13,14) -169.3533 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,15) -54.943 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,16) 70.0277 calculate D2E/DX2 analytically ! ! D55 D(9,3,13,14) 87.9634 calculate D2E/DX2 analytically ! ! D56 D(9,3,13,15) -157.6262 calculate D2E/DX2 analytically ! ! D57 D(9,3,13,16) -32.6556 calculate D2E/DX2 analytically ! ! D58 D(11,3,13,14) -66.7806 calculate D2E/DX2 analytically ! ! D59 D(11,3,13,15) 47.6297 calculate D2E/DX2 analytically ! ! D60 D(11,3,13,16) 172.6004 calculate D2E/DX2 analytically ! ! D61 D(1,4,19,21) 5.597 calculate D2E/DX2 analytically ! ! D62 D(3,4,19,21) -109.4315 calculate D2E/DX2 analytically ! ! D63 D(6,4,19,21) 154.4906 calculate D2E/DX2 analytically ! ! D64 D(2,7,9,3) 0.0375 calculate D2E/DX2 analytically ! ! D65 D(2,7,9,10) -166.2193 calculate D2E/DX2 analytically ! ! D66 D(8,7,9,3) 166.2574 calculate D2E/DX2 analytically ! ! D67 D(8,7,9,10) 0.0006 calculate D2E/DX2 analytically ! ! D68 D(3,13,15,22) 101.7201 calculate D2E/DX2 analytically ! ! D69 D(14,13,15,22) -142.6084 calculate D2E/DX2 analytically ! ! D70 D(16,13,15,22) -23.841 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0643 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 119.592 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -123.8094 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -119.731 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0747 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.5239 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 123.6788 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.665 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0663 calculate D2E/DX2 analytically ! ! D80 D(13,15,22,18) 25.8183 calculate D2E/DX2 analytically ! ! D81 D(13,15,22,21) -72.8247 calculate D2E/DX2 analytically ! ! D82 D(2,16,18,22) -101.6231 calculate D2E/DX2 analytically ! ! D83 D(13,16,18,22) 23.9417 calculate D2E/DX2 analytically ! ! D84 D(17,16,18,22) 142.7143 calculate D2E/DX2 analytically ! ! D85 D(16,18,22,15) -25.863 calculate D2E/DX2 analytically ! ! D86 D(16,18,22,21) 72.7561 calculate D2E/DX2 analytically ! ! D87 D(4,19,21,20) -8.9939 calculate D2E/DX2 analytically ! ! D88 D(4,19,21,22) 110.5064 calculate D2E/DX2 analytically ! ! D89 D(4,19,21,23) -128.3701 calculate D2E/DX2 analytically ! ! D90 D(1,20,21,19) 9.0169 calculate D2E/DX2 analytically ! ! D91 D(1,20,21,22) -110.4775 calculate D2E/DX2 analytically ! ! D92 D(1,20,21,23) 128.3882 calculate D2E/DX2 analytically ! ! D93 D(19,21,22,15) -27.5683 calculate D2E/DX2 analytically ! ! D94 D(19,21,22,18) -90.3646 calculate D2E/DX2 analytically ! ! D95 D(20,21,22,15) 90.3615 calculate D2E/DX2 analytically ! ! D96 D(20,21,22,18) 27.5652 calculate D2E/DX2 analytically ! ! D97 D(23,21,22,15) -148.5958 calculate D2E/DX2 analytically ! ! D98 D(23,21,22,18) 148.6079 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738353 -0.695445 -0.997661 2 6 0 1.172870 -1.363832 0.115227 3 6 0 1.174538 1.364227 0.114685 4 6 0 -0.738924 0.694237 -0.998699 5 1 0 -0.457752 -1.343250 -1.810814 6 1 0 -0.456921 1.341710 -1.811547 7 6 0 2.117733 -0.703988 -0.656552 8 1 0 2.685109 -1.245199 -1.410099 9 6 0 2.118184 0.702893 -0.657028 10 1 0 2.685924 1.243187 -1.410980 11 1 0 1.073161 2.443709 0.019561 12 1 0 1.071237 -2.443418 0.021450 13 6 0 0.726820 0.779682 1.438508 14 1 0 1.415457 1.142905 2.212700 15 1 0 -0.255497 1.184675 1.702593 16 6 0 0.726703 -0.778011 1.439141 17 1 0 1.416275 -1.140733 2.212706 18 1 0 -0.255356 -1.182593 1.704688 19 8 0 -1.820736 1.147779 -0.247905 20 8 0 -1.820691 -1.148167 -0.246618 21 6 0 -2.429147 0.000067 0.337664 22 1 0 -2.261073 0.000766 1.423744 23 1 0 -3.506453 -0.000004 0.124555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.310418 0.000000 3 C 3.023031 2.728059 0.000000 4 C 1.389683 3.021826 2.312973 0.000000 5 H 1.076850 2.523684 3.701668 2.211322 0.000000 6 H 2.211700 3.699815 2.524388 1.076786 2.684961 7 C 2.876397 1.387013 2.400403 3.198842 2.893804 8 H 3.491765 2.151177 3.378741 3.956597 3.169820 9 C 3.198622 2.400281 1.386857 2.877478 3.486168 10 H 3.956614 3.378637 2.150951 3.492979 4.090503 11 H 3.764387 3.810047 1.088397 2.716828 4.476050 12 H 2.714519 1.088407 3.810187 3.763279 2.627807 13 C 3.202757 2.558258 1.514811 2.845291 4.058096 14 H 4.280753 3.277494 2.123368 3.893037 5.087095 15 H 3.325564 3.324884 2.144456 2.787689 4.333052 16 C 2.844505 1.514925 2.558109 3.202911 3.504944 17 H 3.891935 2.123308 3.276423 4.280784 4.443163 18 H 2.788062 2.144543 3.325507 3.326354 3.524986 19 O 2.265207 3.924504 3.024895 1.392735 3.241240 20 O 1.393011 3.023053 3.926075 2.265017 2.083835 21 C 2.263982 3.858007 3.859688 2.263756 3.210429 22 H 2.943907 3.919988 3.921234 2.943819 3.939633 23 H 3.066820 4.874031 4.875746 3.066413 3.852861 6 7 8 9 10 6 H 0.000000 7 C 3.485361 0.000000 8 H 4.089696 1.087501 0.000000 9 C 2.893470 1.406880 2.164158 0.000000 10 H 3.169801 2.164137 2.488386 1.087516 0.000000 11 H 2.628404 3.384709 4.272042 2.140160 2.467530 12 H 4.474633 2.140201 2.467720 3.384627 4.272016 13 C 3.504280 2.919793 4.006195 2.516557 3.488912 14 H 4.442959 3.483792 4.521031 2.987101 3.841249 15 H 3.523409 3.842504 4.923444 3.381462 4.283657 16 C 4.057234 2.516421 3.488809 2.919455 4.005867 17 H 5.085862 2.985872 3.839996 3.482384 4.519533 18 H 4.333202 3.381726 4.283941 3.842714 4.923710 19 O 2.083884 4.371221 5.232559 3.985022 4.655301 20 O 3.241660 3.984536 4.654604 4.371453 5.232962 21 C 3.210730 4.707258 5.546257 4.707610 5.546805 22 H 3.939568 4.898801 5.835050 4.899029 5.835413 23 H 3.853353 5.721643 6.499316 5.722017 6.499917 11 12 13 14 15 11 H 0.000000 12 H 4.887128 0.000000 13 C 2.214125 3.537661 0.000000 14 H 2.572764 4.216844 1.097964 0.000000 15 H 2.486583 4.213019 1.094855 1.747581 0.000000 16 C 3.537615 2.214076 1.557692 2.182359 2.210488 17 H 4.216140 2.572477 2.182366 2.283638 2.909047 18 H 4.213630 2.486527 2.210440 2.908201 2.367269 19 O 3.182076 4.618740 3.077260 4.065409 2.501156 20 O 4.620260 3.180061 3.611934 4.665824 3.419271 21 C 4.282375 4.280572 3.432169 4.427507 2.826850 22 H 4.365411 4.364030 3.087787 3.929860 2.345577 23 H 5.191880 5.190005 4.500554 5.467339 3.802945 16 17 18 19 20 16 C 0.000000 17 H 1.097943 0.000000 18 H 1.094825 1.747622 0.000000 19 O 3.611681 4.665847 3.419601 0.000000 20 O 3.077014 4.065253 2.501811 2.295946 0.000000 21 C 3.431915 4.427693 2.827155 1.424886 1.424796 22 H 3.087642 3.930441 2.345670 2.074596 2.074631 23 H 4.500338 5.467621 3.803284 2.073108 2.073123 21 22 23 21 C 0.000000 22 H 1.099008 0.000000 23 H 1.098183 1.799685 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755607 0.695734 -0.971479 2 6 0 -1.190361 1.363976 0.079565 3 6 0 -1.192491 -1.364082 0.077704 4 6 0 0.755966 -0.693948 -0.973142 5 1 0 0.501464 1.343965 -1.792949 6 1 0 0.500185 -1.340995 -1.794954 7 6 0 -2.109985 0.704666 -0.722561 8 1 0 -2.652692 1.246330 -1.493746 9 6 0 -2.110668 -0.702214 -0.723704 10 1 0 -2.653916 -1.242054 -1.495808 11 1 0 -1.088292 -2.443539 -0.014606 12 1 0 -1.085570 2.443585 -0.010388 13 6 0 -0.787554 -0.780228 1.415536 14 1 0 -1.500842 -1.143675 2.166970 15 1 0 0.185672 -1.185531 1.710944 16 6 0 -0.787183 0.777463 1.416894 17 1 0 -1.501256 1.139963 2.168009 18 1 0 0.185881 1.181736 1.714132 19 8 0 1.812948 -1.148041 -0.188095 20 8 0 1.813266 1.147905 -0.185745 21 6 0 2.402378 -0.000712 0.417305 22 1 0 2.199400 -0.001877 1.497406 23 1 0 3.485992 -0.000750 0.239015 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116354 1.0146942 0.9502518 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8623383629 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\em2015\Desktop\computational\EX2EXO1-1-1-PM6-B3L.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=329173426. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564965 A.U. after 1 cycles NFock= 1 Conv=0.63D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 54 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 7 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.33D-12 2.53D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.03D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17745 -19.17736 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18676 -10.18671 -10.18060 -10.18042 -10.16952 Alpha occ. eigenvalues -- -10.16901 -1.10742 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73395 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51123 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44623 -0.44317 -0.44093 -0.40589 -0.39728 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37335 -0.35540 -0.34899 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28638 -0.19839 Alpha occ. eigenvalues -- -0.18615 Alpha virt. eigenvalues -- -0.00762 0.00954 0.08358 0.11234 0.11803 Alpha virt. eigenvalues -- 0.12096 0.12311 0.13535 0.14373 0.14546 Alpha virt. eigenvalues -- 0.16315 0.17131 0.17726 0.19269 0.19698 Alpha virt. eigenvalues -- 0.20332 0.22857 0.23590 0.24203 0.24833 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32471 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48507 0.50601 0.52006 Alpha virt. eigenvalues -- 0.54453 0.54459 0.54649 0.56782 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60774 0.61229 0.63137 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70392 0.71606 0.73551 0.74799 Alpha virt. eigenvalues -- 0.76530 0.78407 0.78729 0.79534 0.81924 Alpha virt. eigenvalues -- 0.83513 0.83625 0.84763 0.86003 0.86367 Alpha virt. eigenvalues -- 0.86785 0.87211 0.87919 0.90076 0.91503 Alpha virt. eigenvalues -- 0.92341 0.94175 0.99479 1.00114 1.01425 Alpha virt. eigenvalues -- 1.01439 1.07568 1.08802 1.09966 1.13568 Alpha virt. eigenvalues -- 1.13782 1.17551 1.19388 1.23494 1.25417 Alpha virt. eigenvalues -- 1.32783 1.33251 1.35519 1.37550 1.37719 Alpha virt. eigenvalues -- 1.39088 1.42797 1.45749 1.46390 1.53862 Alpha virt. eigenvalues -- 1.58276 1.62002 1.66130 1.68206 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72683 1.75095 1.82023 1.84667 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86685 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93103 1.93642 1.93851 1.94827 1.94979 Alpha virt. eigenvalues -- 1.97464 2.01522 2.01643 2.04341 2.05469 Alpha virt. eigenvalues -- 2.05646 2.07352 2.09076 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21399 2.25844 2.26458 2.27529 2.29599 Alpha virt. eigenvalues -- 2.30062 2.32922 2.33017 2.35664 2.37029 Alpha virt. eigenvalues -- 2.39160 2.42145 2.43430 2.44437 2.44811 Alpha virt. eigenvalues -- 2.45641 2.48154 2.48253 2.50094 2.53534 Alpha virt. eigenvalues -- 2.54171 2.55558 2.58451 2.59447 2.60118 Alpha virt. eigenvalues -- 2.60713 2.63137 2.63889 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73448 2.75379 2.77410 2.77855 2.81127 Alpha virt. eigenvalues -- 2.82598 2.85036 2.85781 2.89835 2.93317 Alpha virt. eigenvalues -- 2.95613 2.97257 3.04670 3.07408 3.11399 Alpha virt. eigenvalues -- 3.24276 3.24905 3.26567 3.26794 3.27989 Alpha virt. eigenvalues -- 3.32658 3.36976 3.40038 3.43031 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63654 3.75671 4.05932 4.18899 Alpha virt. eigenvalues -- 4.21722 4.35456 4.41711 4.49211 4.52873 Alpha virt. eigenvalues -- 4.57792 4.65498 4.82764 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.864984 0.112445 -0.007033 0.487561 0.393089 -0.041988 2 C 0.112445 4.971277 -0.023909 -0.007061 -0.018340 0.001022 3 C -0.007033 -0.023909 4.970950 0.112142 0.001024 -0.018218 4 C 0.487561 -0.007061 0.112142 4.864661 -0.041979 0.393085 5 H 0.393089 -0.018340 0.001024 -0.041979 0.570608 -0.000317 6 H -0.041988 0.001022 -0.018218 0.393085 -0.000317 0.570422 7 C -0.017866 0.545963 -0.048978 -0.022351 -0.004308 0.002093 8 H 0.000520 -0.050189 0.005961 -0.000047 0.000360 0.000019 9 C -0.022291 -0.048910 0.546368 -0.017623 0.002084 -0.004302 10 H -0.000045 0.005962 -0.050182 0.000523 0.000019 0.000357 11 H 0.001175 0.000125 0.372421 -0.008865 -0.000035 -0.000744 12 H -0.008907 0.372410 0.000127 0.001184 -0.000755 -0.000035 13 C -0.014377 -0.034989 0.372408 -0.004355 0.000295 0.000388 14 H 0.000382 0.002443 -0.039901 0.001977 0.000004 -0.000066 15 H 0.000516 0.001526 -0.033725 -0.010809 -0.000050 0.000553 16 C -0.004456 0.372319 -0.035004 -0.014427 0.000400 0.000296 17 H 0.001983 -0.039889 0.002430 0.000382 -0.000067 0.000004 18 H -0.010764 -0.033729 0.001536 0.000518 0.000553 -0.000050 19 O -0.039775 -0.000382 -0.010655 0.227890 0.002529 -0.035456 20 O 0.227725 -0.010681 -0.000379 -0.039757 -0.035474 0.002531 21 C -0.056684 0.000222 0.000224 -0.056678 0.005401 0.005406 22 H 0.004744 0.000702 0.000699 0.004755 -0.000396 -0.000395 23 H 0.003815 -0.000072 -0.000072 0.003808 0.000073 0.000072 7 8 9 10 11 12 1 C -0.017866 0.000520 -0.022291 -0.000045 0.001175 -0.008907 2 C 0.545963 -0.050189 -0.048910 0.005962 0.000125 0.372410 3 C -0.048978 0.005961 0.546368 -0.050182 0.372421 0.000127 4 C -0.022351 -0.000047 -0.017623 0.000523 -0.008865 0.001184 5 H -0.004308 0.000360 0.002084 0.000019 -0.000035 -0.000755 6 H 0.002093 0.000019 -0.004302 0.000357 -0.000744 -0.000035 7 C 4.862033 0.376970 0.511654 -0.050040 0.007434 -0.041028 8 H 0.376970 0.655774 -0.050010 -0.007978 -0.000152 -0.008624 9 C 0.511654 -0.050010 4.861261 0.376952 -0.041025 0.007437 10 H -0.050040 -0.007978 0.376952 0.655802 -0.008628 -0.000152 11 H 0.007434 -0.000152 -0.041025 -0.008628 0.644885 -0.000005 12 H -0.041028 -0.008624 0.007437 -0.000152 -0.000005 0.644886 13 C -0.029560 -0.000095 -0.028150 0.005511 -0.049695 0.005246 14 H 0.001732 -0.000001 -0.006020 -0.000043 -0.000942 -0.000120 15 H 0.001089 0.000018 0.003708 -0.000209 -0.001262 -0.000162 16 C -0.028105 0.005508 -0.029572 -0.000096 0.005247 -0.049684 17 H -0.006042 -0.000043 0.001741 -0.000001 -0.000120 -0.000943 18 H 0.003716 -0.000209 0.001086 0.000018 -0.000161 -0.001263 19 O 0.000487 0.000001 0.000579 -0.000015 0.000537 -0.000013 20 O 0.000587 -0.000015 0.000485 0.000001 -0.000013 0.000539 21 C -0.000122 0.000000 -0.000122 0.000000 -0.000030 -0.000030 22 H -0.000064 0.000000 -0.000063 0.000000 0.000012 0.000012 23 H 0.000006 0.000000 0.000006 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.014377 0.000382 0.000516 -0.004456 0.001983 -0.010764 2 C -0.034989 0.002443 0.001526 0.372319 -0.039889 -0.033729 3 C 0.372408 -0.039901 -0.033725 -0.035004 0.002430 0.001536 4 C -0.004355 0.001977 -0.010809 -0.014427 0.000382 0.000518 5 H 0.000295 0.000004 -0.000050 0.000400 -0.000067 0.000553 6 H 0.000388 -0.000066 0.000553 0.000296 0.000004 -0.000050 7 C -0.029560 0.001732 0.001089 -0.028105 -0.006042 0.003716 8 H -0.000095 -0.000001 0.000018 0.005508 -0.000043 -0.000209 9 C -0.028150 -0.006020 0.003708 -0.029572 0.001741 0.001086 10 H 0.005511 -0.000043 -0.000209 -0.000096 -0.000001 0.000018 11 H -0.049695 -0.000942 -0.001262 0.005247 -0.000120 -0.000161 12 H 0.005246 -0.000120 -0.000162 -0.049684 -0.000943 -0.001263 13 C 4.950531 0.385672 0.362147 0.338139 -0.033930 -0.028223 14 H 0.385672 0.636259 -0.042543 -0.033952 -0.014119 0.004602 15 H 0.362147 -0.042543 0.642340 -0.028214 0.004607 -0.013677 16 C 0.338139 -0.033952 -0.028214 4.950606 0.385648 0.362173 17 H -0.033930 -0.014119 0.004607 0.385648 0.636227 -0.042516 18 H -0.028223 0.004602 -0.013677 0.362173 -0.042516 0.642290 19 O -0.005153 0.000032 0.013127 0.000399 -0.000028 0.000135 20 O 0.000392 -0.000028 0.000136 -0.005141 0.000032 0.013095 21 C -0.000350 -0.000020 -0.000769 -0.000346 -0.000020 -0.000765 22 H 0.000446 0.000089 -0.002381 0.000439 0.000089 -0.002373 23 H 0.000060 -0.000002 0.000255 0.000060 -0.000002 0.000254 19 20 21 22 23 1 C -0.039775 0.227725 -0.056684 0.004744 0.003815 2 C -0.000382 -0.010681 0.000222 0.000702 -0.000072 3 C -0.010655 -0.000379 0.000224 0.000699 -0.000072 4 C 0.227890 -0.039757 -0.056678 0.004755 0.003808 5 H 0.002529 -0.035474 0.005401 -0.000396 0.000073 6 H -0.035456 0.002531 0.005406 -0.000395 0.000072 7 C 0.000487 0.000587 -0.000122 -0.000064 0.000006 8 H 0.000001 -0.000015 0.000000 0.000000 0.000000 9 C 0.000579 0.000485 -0.000122 -0.000063 0.000006 10 H -0.000015 0.000001 0.000000 0.000000 0.000000 11 H 0.000537 -0.000013 -0.000030 0.000012 0.000000 12 H -0.000013 0.000539 -0.000030 0.000012 0.000000 13 C -0.005153 0.000392 -0.000350 0.000446 0.000060 14 H 0.000032 -0.000028 -0.000020 0.000089 -0.000002 15 H 0.013127 0.000136 -0.000769 -0.002381 0.000255 16 C 0.000399 -0.005141 -0.000346 0.000439 0.000060 17 H -0.000028 0.000032 -0.000020 0.000089 -0.000002 18 H 0.000135 0.013095 -0.000765 -0.002373 0.000254 19 O 8.207506 -0.042326 0.255474 -0.050653 -0.035072 20 O -0.042326 8.207759 0.255591 -0.050659 -0.035082 21 C 0.255474 0.255591 4.546148 0.371245 0.376617 22 H -0.050653 -0.050659 0.371245 0.698589 -0.074257 23 H -0.035072 -0.035082 0.376617 -0.074257 0.650600 Mulliken charges: 1 1 C 0.125250 2 C -0.118265 3 C -0.118233 4 C 0.125467 5 H 0.125283 6 H 0.125324 7 C -0.065301 8 H 0.072232 9 C -0.065274 10 H 0.072244 11 H 0.079840 12 H 0.079879 13 C -0.192357 14 H 0.104565 15 H 0.103780 16 C -0.192240 17 H 0.104577 18 H 0.103755 19 O -0.489168 20 O -0.489319 21 C 0.299609 22 H 0.099417 23 H 0.108936 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250533 2 C -0.038386 3 C -0.038392 4 C 0.250790 7 C 0.006931 9 C 0.006969 13 C 0.015987 16 C 0.016092 19 O -0.489168 20 O -0.489319 21 C 0.507963 APT charges: 1 1 C 0.343259 2 C 0.121527 3 C 0.120705 4 C 0.344027 5 H 0.009863 6 H 0.010010 7 C -0.101767 8 H 0.003857 9 C -0.100510 10 H 0.003802 11 H -0.025344 12 H -0.025323 13 C 0.066253 14 H -0.040489 15 H -0.019679 16 C 0.066263 17 H -0.040464 18 H -0.019696 19 O -0.677364 20 O -0.676621 21 C 0.781770 22 H -0.067918 23 H -0.076159 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353122 2 C 0.096204 3 C 0.095361 4 C 0.354037 7 C -0.097911 9 C -0.096709 13 C 0.006084 16 C 0.006103 19 O -0.677364 20 O -0.676621 21 C 0.637693 Electronic spatial extent (au): = 1460.8795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3020 Y= -0.0010 Z= -0.2281 Tot= 0.3784 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0142 YY= -66.3018 ZZ= -61.1334 XY= -0.0032 XZ= 2.5778 YZ= -0.0046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5311 YY= -1.8186 ZZ= 3.3497 XY= -0.0032 XZ= 2.5778 YZ= -0.0046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3799 YYY= 0.0104 ZZZ= -4.4591 XYY= -4.5793 XXY= -0.0161 XXZ= 2.4172 XZZ= 4.3631 YZZ= -0.0056 YYZ= -4.5690 XYZ= -0.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8585 YYYY= -454.4646 ZZZZ= -400.8086 XXXY= -0.0380 XXXZ= 25.0648 YYYX= 0.0022 YYYZ= -0.0035 ZZZX= -1.5665 ZZZY= 0.0229 XXYY= -270.1269 XXZZ= -230.5321 YYZZ= -137.1137 XXYZ= -0.0232 YYXZ= 2.4993 ZZXY= 0.0067 N-N= 6.508623383629D+02 E-N=-2.466739068595D+03 KE= 4.958815805979D+02 Exact polarizability: 122.007 -0.013 97.332 6.358 -0.006 86.882 Approx polarizability: 206.160 -0.066 182.113 7.888 0.015 129.078 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 --- -530.8655 -6.5682 -0.0007 -0.0007 0.0006 1.5257 Low frequencies --- 12.5843 99.4257 122.8332 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.7221757 4.9889683 9.1406015 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 -- -530.8654 99.4210 122.8297 Red. masses -- 6.9481 4.2787 2.4433 Frc consts -- 1.1537 0.0249 0.0217 IR Inten -- 0.4253 0.0079 10.1571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.28 0.10 0.20 -0.05 -0.06 -0.06 0.00 0.00 -0.02 2 6 0.33 -0.08 -0.14 0.19 -0.06 0.01 0.01 0.00 0.03 3 6 0.33 0.08 -0.14 -0.19 -0.06 -0.01 0.01 0.00 0.03 4 6 -0.28 -0.10 0.20 0.05 -0.06 0.06 0.00 0.00 -0.02 5 1 0.23 -0.15 -0.19 -0.07 -0.18 -0.15 -0.04 0.00 -0.01 6 1 0.23 0.15 -0.19 0.07 -0.18 0.15 -0.04 0.00 -0.01 7 6 0.01 -0.06 -0.03 0.08 0.09 0.02 0.02 0.00 0.02 8 1 -0.16 0.00 0.14 0.14 0.17 0.03 0.03 0.00 0.01 9 6 0.01 0.06 -0.03 -0.08 0.09 -0.02 0.02 0.00 0.02 10 1 -0.16 0.00 0.14 -0.14 0.17 -0.03 0.03 0.00 0.01 11 1 0.15 0.06 -0.05 -0.31 -0.06 -0.07 0.02 0.00 0.03 12 1 0.15 -0.06 -0.05 0.31 -0.06 0.07 0.02 0.00 0.03 13 6 0.00 0.00 0.02 -0.08 -0.15 -0.02 -0.02 0.00 0.04 14 1 -0.11 -0.02 -0.10 -0.07 -0.10 0.01 -0.05 0.01 0.02 15 1 -0.03 0.01 0.14 -0.09 -0.24 -0.08 -0.04 -0.01 0.07 16 6 0.00 0.00 0.02 0.08 -0.15 0.02 -0.02 0.00 0.04 17 1 -0.11 0.02 -0.10 0.07 -0.10 -0.01 -0.05 -0.01 0.02 18 1 -0.03 -0.01 0.14 0.09 -0.24 0.08 -0.04 0.01 0.07 19 8 -0.03 0.02 -0.03 0.03 0.08 0.16 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 -0.03 0.08 -0.16 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 0.31 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.6373 174.4914 202.7344 Red. masses -- 4.5319 4.1154 1.8507 Frc consts -- 0.0491 0.0738 0.0448 IR Inten -- 0.0177 0.5949 0.0375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.07 0.09 0.02 0.00 -0.09 0.01 -0.02 0.00 2 6 0.21 -0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 0.01 3 6 -0.21 -0.07 0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 0.06 0.07 -0.09 0.02 0.01 -0.09 -0.01 -0.02 0.00 5 1 0.09 0.09 0.05 0.09 0.01 -0.10 0.00 -0.03 -0.01 6 1 -0.09 0.09 -0.05 0.09 -0.01 -0.10 0.00 -0.03 0.01 7 6 0.08 -0.02 -0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 8 1 0.16 -0.05 -0.15 -0.16 0.00 0.13 0.06 0.03 -0.06 9 6 -0.08 -0.02 0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 10 1 -0.16 -0.05 0.15 -0.16 0.00 0.13 -0.06 0.03 0.06 11 1 -0.28 -0.08 0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 12 1 0.28 -0.08 -0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 6 0.03 0.01 0.05 0.22 0.00 -0.11 0.16 -0.01 -0.05 14 1 0.20 0.04 0.23 0.31 0.01 -0.02 0.42 -0.21 0.10 15 1 0.10 0.05 -0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 16 6 -0.03 0.01 -0.05 0.22 0.00 -0.11 -0.16 -0.01 0.05 17 1 -0.20 0.04 -0.23 0.31 -0.01 -0.02 -0.42 -0.21 -0.10 18 1 -0.10 0.05 0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 19 8 0.08 0.02 -0.18 -0.12 0.00 0.10 -0.04 -0.01 0.05 20 8 -0.08 0.02 0.18 -0.12 0.00 0.10 0.04 -0.01 -0.05 21 6 0.00 -0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 22 1 0.00 -0.21 0.00 -0.28 0.00 0.13 0.00 0.05 0.00 23 1 0.00 0.06 0.00 -0.16 0.00 0.25 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 245.0919 279.5283 370.5714 Red. masses -- 6.9602 4.5362 3.0119 Frc consts -- 0.2463 0.2088 0.2437 IR Inten -- 0.3915 0.2738 0.6241 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.11 0.00 0.16 2 6 -0.05 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 4 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.11 0.00 0.16 5 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 6 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.18 7 6 -0.02 0.12 0.04 0.25 0.00 -0.08 0.04 0.00 -0.12 8 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.14 0.02 -0.18 9 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 10 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.14 -0.02 -0.18 11 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 12 1 0.01 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 13 6 0.04 0.07 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 14 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 15 1 0.05 0.10 -0.05 0.00 0.00 0.14 0.19 -0.01 -0.28 16 6 -0.04 0.07 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 17 1 -0.05 0.01 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 18 1 -0.05 0.10 0.05 0.00 0.00 0.14 0.19 0.01 -0.28 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 508.0490 539.5072 593.4929 Red. masses -- 4.7298 3.9852 3.8690 Frc consts -- 0.7193 0.6834 0.8029 IR Inten -- 6.1533 0.9454 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.00 0.17 0.00 0.00 0.03 0.19 0.00 -0.18 2 6 0.11 -0.05 -0.01 0.02 -0.03 0.14 0.10 -0.02 0.01 3 6 -0.11 -0.05 0.01 -0.02 -0.03 -0.14 -0.10 -0.05 -0.01 4 6 0.20 0.00 -0.17 0.00 0.00 -0.03 -0.20 0.00 0.19 5 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 0.23 -0.04 -0.22 6 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 -0.25 -0.04 0.24 7 6 -0.13 -0.05 0.20 0.21 -0.14 0.00 -0.03 -0.06 0.17 8 1 -0.30 0.03 0.37 0.46 -0.05 -0.11 -0.17 0.03 0.34 9 6 0.13 -0.05 -0.20 -0.21 -0.14 0.00 0.04 -0.07 -0.15 10 1 0.30 0.03 -0.37 -0.46 -0.05 0.11 0.18 0.05 -0.33 11 1 0.03 -0.03 0.06 0.01 -0.05 0.10 0.05 -0.04 0.01 12 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 -0.05 0.00 -0.02 13 6 -0.02 0.12 -0.05 -0.03 0.14 -0.16 -0.02 0.06 -0.05 14 1 0.10 0.10 0.06 -0.09 0.08 -0.25 0.16 0.04 0.10 15 1 0.01 0.11 -0.18 -0.08 0.09 -0.12 0.05 0.08 -0.25 16 6 0.02 0.12 0.05 0.03 0.14 0.16 0.01 0.07 0.03 17 1 -0.10 0.11 -0.06 0.09 0.09 0.25 -0.18 0.02 -0.12 18 1 -0.01 0.11 0.18 0.08 0.09 0.12 -0.06 0.07 0.25 19 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 20 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.1575 707.7684 745.3513 Red. masses -- 5.3824 1.2407 5.5111 Frc consts -- 1.1233 0.3662 1.8039 IR Inten -- 0.8499 29.6064 2.0123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.09 0.01 -0.02 0.03 -0.09 -0.02 -0.08 2 6 0.01 0.31 -0.02 0.02 -0.05 -0.01 -0.01 0.01 0.00 3 6 0.02 -0.31 -0.02 0.02 0.05 -0.01 -0.01 -0.01 0.00 4 6 -0.04 0.02 0.06 0.01 0.02 0.03 -0.09 0.02 -0.08 5 1 -0.22 0.00 0.16 -0.27 0.06 0.20 0.13 0.22 0.04 6 1 -0.19 0.00 0.13 -0.27 -0.06 0.20 0.13 -0.22 0.04 7 6 0.14 0.03 0.15 -0.04 0.02 0.04 -0.03 0.01 0.04 8 1 0.05 -0.22 0.05 0.31 -0.03 -0.24 0.28 -0.07 -0.23 9 6 0.14 -0.02 0.18 -0.04 -0.02 0.04 -0.03 -0.01 0.04 10 1 0.02 0.21 0.10 0.31 0.03 -0.24 0.28 0.07 -0.23 11 1 0.04 -0.30 -0.10 0.39 0.11 -0.24 0.20 0.03 -0.13 12 1 0.05 0.30 -0.09 0.39 -0.11 -0.24 0.20 -0.03 -0.13 13 6 -0.05 -0.06 -0.19 0.00 0.00 -0.02 -0.02 -0.01 0.00 14 1 -0.15 0.11 -0.21 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 1 -0.09 0.03 0.06 0.00 -0.02 -0.01 0.03 0.04 -0.08 16 6 -0.05 0.05 -0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 17 1 -0.13 -0.12 -0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 18 1 -0.08 -0.05 0.02 0.00 0.02 -0.01 0.03 -0.04 -0.07 19 8 -0.02 -0.01 -0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 20 8 -0.01 0.00 -0.02 -0.01 0.04 0.00 0.00 -0.35 0.00 21 6 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.12 0.00 0.12 22 1 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 779.3052 811.9191 832.3481 Red. masses -- 1.2026 1.8210 1.4499 Frc consts -- 0.4303 0.7073 0.5918 IR Inten -- 9.2610 0.0099 19.5205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.08 0.08 -0.02 -0.08 0.05 -0.04 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 4 6 -0.01 -0.02 0.01 0.08 0.08 0.02 0.08 0.05 0.04 5 1 0.36 -0.21 -0.31 0.20 -0.06 -0.23 0.36 -0.21 -0.41 6 1 0.36 0.21 -0.32 -0.19 -0.06 0.23 -0.36 -0.21 0.41 7 6 -0.03 0.00 0.03 0.09 -0.04 -0.02 -0.06 0.01 0.00 8 1 0.22 -0.09 -0.22 -0.13 0.00 0.16 0.14 -0.04 -0.18 9 6 -0.03 0.00 0.03 -0.09 -0.04 0.02 0.06 0.01 0.00 10 1 0.22 0.09 -0.22 0.13 0.00 -0.16 -0.14 -0.04 0.18 11 1 0.07 -0.03 -0.08 0.47 0.14 -0.25 -0.18 -0.05 0.11 12 1 0.07 0.03 -0.09 -0.47 0.14 0.25 0.18 -0.05 -0.11 13 6 -0.03 -0.03 0.02 -0.03 -0.02 0.02 0.02 0.01 -0.06 14 1 0.16 -0.12 0.15 0.06 -0.03 0.10 -0.07 -0.02 -0.15 15 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.02 -0.01 0.05 16 6 -0.03 0.03 0.02 0.03 -0.02 -0.02 -0.02 0.01 0.06 17 1 0.15 0.12 0.15 -0.06 -0.03 -0.10 0.08 -0.01 0.16 18 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.06 19 8 0.01 -0.04 0.00 0.04 -0.05 0.03 -0.01 -0.01 -0.01 20 8 0.01 0.04 0.00 -0.04 -0.05 -0.03 0.01 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.02 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 837.2230 851.7598 874.7510 Red. masses -- 2.0563 1.5309 3.3623 Frc consts -- 0.8492 0.6544 1.5158 IR Inten -- 0.0196 0.2209 18.2318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 0.18 -0.08 2 6 0.03 -0.07 0.04 -0.02 -0.06 0.06 0.00 -0.04 0.01 3 6 0.03 0.07 0.04 -0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.18 0.08 5 1 -0.06 0.05 0.06 0.19 -0.12 -0.17 -0.34 0.38 0.18 6 1 -0.06 -0.05 0.05 0.19 0.12 -0.16 0.34 0.37 -0.18 7 6 0.05 -0.01 0.04 -0.01 -0.01 0.04 -0.04 0.02 0.03 8 1 -0.01 0.02 0.11 0.27 0.01 -0.14 0.14 0.01 -0.11 9 6 0.05 0.01 0.04 -0.01 0.01 0.04 0.04 0.02 -0.03 10 1 0.00 -0.02 0.11 0.27 -0.01 -0.14 -0.14 0.01 0.11 11 1 0.02 0.06 0.21 -0.13 0.04 0.20 -0.23 -0.07 0.10 12 1 0.02 -0.06 0.22 -0.13 -0.04 0.20 0.23 -0.07 -0.10 13 6 -0.11 0.13 -0.09 0.04 0.07 -0.09 0.02 0.01 0.01 14 1 0.22 -0.18 0.07 -0.21 0.31 -0.21 -0.01 0.03 -0.01 15 1 0.09 0.41 -0.35 -0.13 -0.15 0.15 0.01 0.04 0.06 16 6 -0.11 -0.13 -0.09 0.04 -0.07 -0.09 -0.02 0.01 -0.01 17 1 0.22 0.18 0.07 -0.21 -0.31 -0.21 0.01 0.03 0.01 18 1 0.09 -0.41 -0.35 -0.13 0.15 0.15 -0.01 0.03 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 23 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 921.8792 946.4896 959.9874 Red. masses -- 2.2157 3.2343 1.2933 Frc consts -- 1.1094 1.7071 0.7022 IR Inten -- 0.4025 51.2943 1.5270 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 4 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 5 1 -0.02 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 6 1 0.01 0.10 -0.11 -0.40 0.20 -0.07 0.11 0.20 -0.14 7 6 -0.04 -0.04 -0.04 -0.02 0.01 0.03 0.03 0.03 -0.05 8 1 -0.21 -0.24 -0.07 0.20 0.04 -0.10 -0.25 0.10 0.20 9 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.02 -0.04 10 1 0.21 -0.24 0.07 -0.19 0.04 0.09 -0.24 -0.09 0.19 11 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 12 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 13 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 14 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 15 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 16 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 17 1 0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 -0.15 0.02 18 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.02 0.01 0.00 19 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 961.9263 1005.3431 1010.8920 Red. masses -- 1.7942 5.3325 1.7147 Frc consts -- 0.9781 3.1755 1.0324 IR Inten -- 10.6093 19.1626 7.5958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 2 6 -0.01 -0.10 0.01 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.10 -0.01 0.02 0.03 -0.04 0.05 0.09 -0.04 4 6 -0.01 0.01 0.01 0.21 0.06 0.18 0.02 0.02 -0.01 5 1 0.06 0.04 0.00 0.15 -0.25 0.08 0.08 -0.01 -0.05 6 1 -0.06 0.04 0.01 0.14 0.25 0.08 -0.08 -0.01 0.05 7 6 0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 8 1 -0.51 0.13 0.32 0.09 -0.01 -0.03 -0.16 0.03 0.28 9 6 -0.03 0.04 0.13 0.00 0.01 0.03 -0.08 -0.06 -0.05 10 1 0.53 0.13 -0.34 0.09 0.01 -0.04 0.16 0.03 -0.28 11 1 -0.13 -0.11 -0.01 -0.25 0.00 0.02 -0.48 0.00 0.33 12 1 0.10 -0.11 0.02 -0.24 0.00 0.02 0.49 0.00 -0.33 13 6 0.02 0.04 -0.07 -0.01 -0.02 0.01 0.02 -0.03 0.08 14 1 -0.06 0.07 -0.13 0.04 -0.12 0.00 0.02 -0.05 0.06 15 1 -0.02 0.06 0.09 0.02 0.04 0.00 0.04 -0.01 0.05 16 6 -0.02 0.04 0.07 -0.01 0.02 0.00 -0.02 -0.03 -0.08 17 1 0.06 0.08 0.13 0.04 0.12 -0.01 -0.01 -0.05 -0.06 18 1 0.02 0.06 -0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 19 8 0.00 -0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 -0.02 0.00 -0.05 -0.16 -0.02 0.01 -0.01 0.00 21 6 0.00 0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 0.03 0.00 -0.26 0.00 -0.26 0.00 0.00 0.00 23 1 0.00 0.05 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1019.5544 1046.9777 1067.8810 Red. masses -- 2.7413 2.0066 2.0182 Frc consts -- 1.6789 1.2959 1.3560 IR Inten -- 5.2746 5.5879 94.0891 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.03 -0.01 0.03 -0.04 0.11 -0.03 2 6 0.05 0.13 -0.03 0.07 0.04 -0.05 -0.03 0.00 0.04 3 6 0.05 -0.13 -0.03 -0.07 0.04 0.05 -0.03 0.00 0.04 4 6 0.01 -0.03 0.00 -0.03 -0.01 -0.03 -0.04 -0.11 -0.03 5 1 -0.01 0.13 0.09 0.05 0.00 0.03 0.29 0.50 0.16 6 1 0.00 -0.13 0.09 -0.05 0.00 -0.03 0.29 -0.50 0.16 7 6 -0.11 0.11 -0.06 0.03 -0.02 0.06 0.01 -0.03 0.00 8 1 0.03 0.06 -0.21 0.01 -0.01 0.08 -0.06 -0.08 0.02 9 6 -0.11 -0.10 -0.06 -0.03 -0.02 -0.06 0.01 0.03 0.00 10 1 0.03 -0.06 -0.21 -0.01 -0.01 -0.08 -0.05 0.08 0.02 11 1 0.15 -0.17 0.32 0.13 0.07 -0.06 0.14 0.03 -0.08 12 1 0.14 0.16 0.32 -0.13 0.07 0.06 0.14 -0.03 -0.08 13 6 0.03 0.15 0.06 0.17 -0.02 -0.01 -0.01 -0.02 -0.02 14 1 0.04 0.17 0.07 -0.26 0.05 -0.37 0.00 0.12 0.05 15 1 0.05 0.32 0.23 -0.02 -0.13 0.44 -0.03 -0.10 -0.07 16 6 0.03 -0.15 0.06 -0.17 -0.02 0.01 -0.01 0.02 -0.02 17 1 0.04 -0.17 0.07 0.26 0.05 0.38 0.00 -0.12 0.05 18 1 0.05 -0.32 0.23 0.02 -0.13 -0.44 -0.03 0.10 -0.07 19 8 0.01 0.00 0.01 0.01 0.01 0.01 0.07 0.00 0.06 20 8 0.01 0.00 0.01 -0.01 0.01 -0.01 0.07 0.00 0.06 21 6 -0.04 0.00 -0.03 0.00 -0.01 0.00 -0.12 0.00 -0.13 22 1 -0.02 0.00 -0.03 0.00 0.05 0.00 -0.09 0.00 -0.11 23 1 -0.04 0.00 -0.04 0.00 0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1092.6510 1107.5040 1152.1023 Red. masses -- 3.2119 1.6988 1.4846 Frc consts -- 2.2593 1.2276 1.1611 IR Inten -- 0.6389 0.6561 6.7068 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 2 6 -0.02 -0.01 0.02 0.04 0.01 0.06 0.00 0.00 0.00 3 6 0.02 -0.01 -0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 -0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 5 1 0.59 -0.11 -0.04 0.03 0.03 0.00 -0.02 0.00 -0.01 6 1 -0.58 -0.11 0.04 0.03 -0.03 0.00 -0.02 0.00 -0.01 7 6 -0.02 0.01 -0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.14 0.46 0.10 0.01 0.02 0.01 9 6 0.02 0.01 0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.14 -0.46 0.10 0.01 -0.02 0.01 11 1 -0.04 -0.02 0.01 0.11 -0.03 0.31 -0.02 0.00 -0.02 12 1 0.04 -0.02 -0.01 0.11 0.03 0.31 -0.02 0.00 -0.02 13 6 -0.03 0.00 0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 14 1 0.04 -0.01 0.07 -0.03 -0.25 -0.12 -0.01 -0.03 -0.02 15 1 0.01 0.04 -0.08 -0.01 -0.15 -0.11 0.01 0.03 0.02 16 6 0.03 0.00 -0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 17 1 -0.04 -0.01 -0.07 -0.03 0.25 -0.12 -0.01 0.03 -0.02 18 1 -0.01 0.04 0.08 -0.01 0.16 -0.11 0.01 -0.03 0.02 19 8 0.10 0.04 0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 -0.10 0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 0.20 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.28 23 1 0.00 0.17 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1178.5364 1179.0379 1201.7208 Red. masses -- 1.1276 1.1694 1.0529 Frc consts -- 0.9228 0.9578 0.8958 IR Inten -- 40.7075 0.4720 0.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.03 -0.01 -0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 3 6 -0.02 0.00 0.00 0.04 -0.04 0.05 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 5 1 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.02 6 1 0.01 0.02 -0.04 0.00 -0.01 0.01 0.02 -0.03 0.02 7 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.00 0.00 8 1 0.19 0.41 0.17 0.15 0.32 0.13 0.00 -0.01 0.00 9 6 0.01 -0.01 0.01 -0.02 0.04 -0.02 0.00 0.00 0.00 10 1 0.15 -0.34 0.14 -0.18 0.40 -0.16 0.01 -0.01 0.00 11 1 -0.15 0.01 -0.32 0.31 -0.05 0.49 -0.01 0.00 -0.02 12 1 -0.21 -0.02 -0.41 -0.27 -0.05 -0.41 0.01 0.00 0.01 13 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.02 -0.04 -0.05 0.00 -0.10 -0.04 0.00 0.01 0.00 15 1 0.06 0.28 0.19 -0.02 -0.09 -0.06 0.00 -0.01 0.00 16 6 0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 17 1 -0.02 0.01 -0.04 0.01 -0.11 0.05 0.00 0.01 0.00 18 1 0.06 -0.29 0.19 0.01 -0.03 0.02 0.00 -0.01 0.00 19 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 0.02 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 21 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 0.05 0.00 0.01 -0.01 -0.02 0.00 0.00 -0.71 0.00 23 1 -0.04 0.00 -0.05 0.00 0.02 0.01 0.00 0.70 0.00 37 38 39 A A A Frequencies -- 1201.9856 1228.2930 1289.4773 Red. masses -- 1.7796 1.2337 1.0925 Frc consts -- 1.5149 1.0967 1.0703 IR Inten -- 201.4708 36.9004 3.1099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.05 -0.01 -0.02 -0.03 0.00 0.00 0.01 2 6 -0.02 -0.01 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 3 6 -0.02 0.01 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 -0.06 0.05 -0.05 -0.01 0.02 -0.03 0.00 0.00 -0.01 5 1 -0.28 -0.29 -0.17 -0.24 -0.18 -0.09 -0.02 -0.03 -0.02 6 1 -0.28 0.29 -0.17 -0.24 0.18 -0.09 0.02 -0.03 0.01 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 8 1 -0.10 -0.23 -0.09 0.05 0.13 0.04 0.02 0.02 0.00 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.10 0.23 -0.09 0.05 -0.13 0.04 -0.02 0.02 0.00 11 1 0.10 0.01 0.16 -0.10 -0.02 -0.02 0.01 0.00 0.05 12 1 0.10 -0.01 0.16 -0.10 0.02 -0.01 -0.01 -0.01 -0.04 13 6 0.02 0.00 0.01 -0.04 0.00 0.00 0.05 -0.01 -0.03 14 1 -0.08 -0.31 -0.24 0.10 0.39 0.32 0.04 0.51 0.21 15 1 0.03 0.05 0.05 -0.06 -0.21 -0.20 -0.07 -0.39 -0.13 16 6 0.02 0.00 0.01 -0.04 0.00 0.00 -0.05 -0.01 0.02 17 1 -0.08 0.31 -0.24 0.10 -0.39 0.32 -0.04 0.51 -0.21 18 1 0.03 -0.05 0.05 -0.06 0.21 -0.20 0.07 -0.40 0.14 19 8 0.09 0.02 0.08 0.04 0.01 0.04 0.00 0.00 0.00 20 8 0.09 -0.02 0.08 0.04 -0.01 0.04 0.00 0.00 0.00 21 6 -0.09 0.00 -0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 22 1 0.03 -0.01 -0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 23 1 -0.08 0.01 -0.09 -0.03 0.00 -0.03 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 1302.8870 1310.9610 1360.9064 Red. masses -- 1.2653 1.9382 1.3195 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0061 5.1675 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 -0.10 0.02 0.01 0.03 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.10 -0.02 0.01 -0.03 4 6 0.06 -0.06 0.05 -0.02 0.02 0.01 0.00 0.00 0.00 5 1 0.38 0.47 0.23 0.15 0.08 0.04 0.00 0.00 0.00 6 1 -0.38 0.47 -0.23 0.15 -0.08 0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.05 0.05 0.05 0.02 0.03 0.02 8 1 0.01 0.01 0.00 0.09 0.14 0.09 -0.10 -0.23 -0.08 9 6 0.00 0.00 0.00 0.05 -0.05 0.05 -0.02 0.03 -0.02 10 1 -0.01 0.01 0.00 0.09 -0.14 0.09 0.10 -0.23 0.08 11 1 0.00 0.00 0.00 0.02 -0.02 -0.03 0.16 0.01 0.27 12 1 0.00 0.00 0.00 0.02 0.02 -0.03 -0.16 0.01 -0.27 13 6 0.00 0.00 0.00 0.01 0.12 0.08 -0.02 -0.08 -0.07 14 1 0.01 0.03 0.02 -0.07 -0.22 -0.17 0.08 0.24 0.18 15 1 -0.01 -0.02 0.00 -0.09 -0.43 -0.34 0.06 0.37 0.28 16 6 0.00 0.00 0.00 0.01 -0.12 0.08 0.02 -0.08 0.07 17 1 -0.01 0.03 -0.02 -0.08 0.23 -0.17 -0.08 0.24 -0.18 18 1 0.01 -0.02 0.00 -0.09 0.42 -0.34 -0.06 0.37 -0.28 19 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 23 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 0.03 0.00 43 44 45 A A A Frequencies -- 1394.7336 1447.7623 1456.6693 Red. masses -- 1.5802 2.5161 1.3340 Frc consts -- 1.8111 3.1072 1.6678 IR Inten -- 2.6611 75.9217 3.8024 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.20 0.01 -0.04 -0.03 -0.03 2 6 0.04 -0.04 0.09 0.03 0.05 0.09 0.00 0.00 0.00 3 6 -0.04 -0.04 -0.09 0.03 -0.05 0.09 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.06 -0.20 0.01 0.04 -0.03 0.03 5 1 0.01 0.00 -0.01 -0.37 -0.15 -0.16 0.10 0.14 0.05 6 1 -0.01 0.00 0.01 -0.37 0.15 -0.16 -0.10 0.14 -0.05 7 6 0.01 0.06 0.00 -0.04 -0.06 -0.03 0.00 0.00 0.00 8 1 -0.21 -0.39 -0.16 0.03 0.05 -0.01 0.00 -0.01 -0.01 9 6 -0.01 0.06 0.00 -0.04 0.06 -0.03 0.00 0.00 0.00 10 1 0.20 -0.39 0.16 0.03 -0.05 -0.01 0.00 -0.01 0.01 11 1 0.21 -0.05 0.30 -0.07 -0.03 -0.31 0.01 0.00 0.00 12 1 -0.21 -0.05 -0.30 -0.07 0.03 -0.31 -0.01 0.00 -0.01 13 6 0.03 0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 14 1 -0.07 -0.14 -0.10 -0.02 -0.24 -0.17 0.02 -0.03 0.01 15 1 0.00 -0.22 -0.16 -0.07 -0.20 -0.11 -0.02 -0.05 0.00 16 6 -0.03 0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 17 1 0.07 -0.14 0.10 -0.02 0.24 -0.17 -0.03 -0.02 -0.01 18 1 0.00 -0.22 0.16 -0.07 0.20 -0.11 0.02 -0.05 -0.01 19 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 0.03 21 6 0.00 0.01 0.00 0.02 0.00 0.02 0.00 -0.12 0.00 22 1 0.00 -0.04 0.00 -0.02 -0.01 0.00 0.00 0.70 0.00 23 1 0.00 -0.04 0.00 0.02 -0.01 -0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1475.1589 1503.8943 1524.8208 Red. masses -- 1.9647 1.0958 1.1682 Frc consts -- 2.5190 1.4601 1.6003 IR Inten -- 21.4604 1.2690 5.8974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.01 2 6 0.09 0.00 0.11 -0.01 -0.01 0.00 0.01 0.01 0.01 3 6 0.09 0.00 0.11 0.01 -0.01 0.00 0.01 -0.01 0.01 4 6 -0.02 0.09 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 5 1 0.13 0.05 0.07 -0.01 -0.01 0.00 0.05 0.02 0.03 6 1 0.13 -0.05 0.07 0.01 -0.01 0.00 0.05 -0.02 0.03 7 6 -0.02 0.12 -0.03 0.02 0.01 0.01 -0.01 -0.02 -0.01 8 1 -0.20 -0.23 -0.18 -0.01 -0.06 -0.01 0.01 0.01 0.01 9 6 -0.02 -0.12 -0.03 -0.02 0.01 -0.01 -0.01 0.02 -0.01 10 1 -0.20 0.24 -0.18 0.01 -0.06 0.01 0.01 -0.01 0.01 11 1 -0.31 0.00 -0.40 -0.01 -0.01 -0.02 -0.01 -0.01 -0.04 12 1 -0.31 0.00 -0.40 0.01 -0.01 0.02 -0.01 0.01 -0.04 13 6 -0.01 0.02 -0.01 -0.01 0.04 -0.03 -0.01 0.04 -0.05 14 1 -0.07 -0.02 -0.10 0.36 -0.25 0.20 0.36 -0.25 0.20 15 1 0.00 -0.07 -0.18 -0.23 -0.26 0.37 -0.23 -0.25 0.36 16 6 -0.01 -0.02 -0.01 0.01 0.04 0.03 -0.01 -0.04 -0.05 17 1 -0.07 0.02 -0.10 -0.36 -0.25 -0.21 0.36 0.25 0.20 18 1 0.00 0.07 -0.18 0.23 -0.26 -0.37 -0.23 0.25 0.36 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.02 0.00 0.00 0.00 -0.03 0.00 -0.08 0.00 -0.02 23 1 -0.01 0.00 0.01 0.00 -0.04 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1554.5441 1568.2532 1595.2823 Red. masses -- 4.1187 1.0961 3.7622 Frc consts -- 5.8642 1.5884 5.6411 IR Inten -- 9.2101 6.3470 1.9259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.17 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.07 -0.10 -0.08 0.00 0.00 0.00 0.15 0.09 0.17 3 6 -0.07 0.10 -0.07 0.00 0.00 0.00 -0.15 0.09 -0.17 4 6 0.01 -0.17 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 -0.13 -0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 0.01 6 1 -0.13 0.08 -0.18 0.00 0.00 -0.01 0.02 0.00 -0.01 7 6 0.09 0.28 0.07 0.00 0.00 0.00 -0.16 -0.12 -0.16 8 1 -0.19 -0.26 -0.12 0.00 -0.01 0.00 0.09 0.45 0.04 9 6 0.09 -0.28 0.06 0.00 0.00 0.00 0.16 -0.12 0.16 10 1 -0.19 0.25 -0.12 0.00 0.01 0.00 -0.09 0.45 -0.04 11 1 -0.07 0.11 -0.01 0.00 0.00 0.00 0.14 0.11 0.25 12 1 -0.07 -0.11 -0.01 0.00 0.00 0.00 -0.14 0.11 -0.25 13 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 0.03 14 1 0.20 -0.02 0.18 -0.04 0.03 -0.02 0.10 -0.06 0.08 15 1 -0.08 0.00 0.30 0.03 0.04 -0.03 -0.04 -0.01 0.21 16 6 0.00 0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 17 1 0.20 0.02 0.18 -0.04 -0.03 -0.03 -0.10 -0.06 -0.08 18 1 -0.09 0.00 0.30 0.03 -0.04 -0.03 0.04 -0.01 -0.21 19 8 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 0.00 0.00 20 8 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 0.01 0.00 0.01 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.01 0.00 0.00 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3839 3017.0351 3034.9879 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6169 5.7509 5.7987 IR Inten -- 111.7217 20.9277 71.2612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 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 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 0.01 0.00 0.00 -0.02 0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 6 0.00 0.00 0.00 0.03 0.02 -0.04 -0.02 -0.03 0.04 14 1 -0.01 0.00 0.01 -0.46 -0.22 0.47 0.44 0.21 -0.45 15 1 0.03 -0.01 0.01 0.15 -0.05 0.03 -0.21 0.08 -0.05 16 6 0.00 0.00 0.00 -0.03 0.02 0.04 -0.02 0.03 0.04 17 1 -0.01 0.00 0.01 0.46 -0.21 -0.46 0.45 -0.21 -0.45 18 1 0.03 0.01 0.01 -0.14 -0.05 -0.03 -0.21 -0.08 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.19 0.00 -0.82 0.00 0.00 0.00 0.01 0.00 -0.05 23 1 -0.53 0.00 0.11 0.00 0.00 0.00 0.02 0.00 0.00 55 56 57 A A A Frequencies -- 3047.3186 3067.1450 3085.0458 Red. masses -- 1.1147 1.0917 1.0949 Frc consts -- 6.0988 6.0509 6.1396 IR Inten -- 78.2037 6.6666 35.0997 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 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 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 0.02 0.00 0.00 0.03 0.00 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 13 6 0.00 0.00 0.00 -0.06 0.02 -0.01 -0.06 0.01 0.00 14 1 0.01 0.00 -0.01 0.08 0.05 -0.10 0.14 0.08 -0.16 15 1 -0.05 0.02 -0.01 0.62 -0.25 0.18 0.59 -0.24 0.17 16 6 0.00 0.00 0.00 0.06 0.02 0.01 -0.06 -0.01 0.00 17 1 0.01 -0.01 -0.01 -0.08 0.05 0.10 0.14 -0.08 -0.16 18 1 -0.04 -0.02 -0.01 -0.61 -0.24 -0.18 0.60 0.24 0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 22 1 -0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 0.06 23 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 0.01 58 59 60 A A A Frequencies -- 3152.0558 3157.4381 3170.3704 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4689 IR Inten -- 5.3680 4.7003 44.0645 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 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 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 8 1 0.24 -0.24 0.34 -0.14 0.15 -0.20 -0.26 0.26 -0.37 9 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 10 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.25 0.37 11 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.48 0.04 12 1 0.05 0.51 -0.05 -0.07 -0.63 0.06 0.05 0.47 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 15 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 18 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5150 3285.0515 3302.0296 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9290 7.0754 IR Inten -- 28.1427 0.0134 1.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.04 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 0.19 -0.44 0.54 0.17 -0.42 0.51 6 1 0.00 0.00 0.00 -0.18 -0.42 -0.52 0.18 0.44 0.54 7 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 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 -- 944.082331778.606021899.22421 X 0.99987 0.00000 0.01614 Y 0.00001 1.00000 -0.00026 Z -0.01614 0.00026 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04560 Rotational constants (GHZ): 1.91164 1.01469 0.95025 1 imaginary frequencies ignored. Zero-point vibrational energy 507715.6 (Joules/Mol) 121.34695 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.04 176.72 195.15 251.05 291.69 (Kelvin) 352.63 402.18 533.17 730.97 776.23 853.90 856.30 1018.32 1072.39 1121.25 1168.17 1197.56 1204.58 1225.49 1258.57 1326.38 1361.79 1381.21 1384.00 1446.46 1454.45 1466.91 1506.37 1536.44 1572.08 1593.45 1657.62 1695.65 1696.37 1729.01 1729.39 1767.24 1855.27 1874.56 1886.18 1958.04 2006.71 2083.00 2095.82 2122.42 2163.77 2193.87 2236.64 2256.36 2295.25 4324.07 4340.84 4366.67 4384.41 4412.93 4438.69 4535.10 4542.84 4561.45 4581.80 4726.45 4750.88 Zero-point correction= 0.193379 (Hartree/Particle) Thermal correction to Energy= 0.202700 Thermal correction to Enthalpy= 0.203644 Thermal correction to Gibbs Free Energy= 0.158966 Sum of electronic and zero-point Energies= -500.313186 Sum of electronic and thermal Energies= -500.303865 Sum of electronic and thermal Enthalpies= -500.302921 Sum of electronic and thermal Free Energies= -500.347599 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.196 36.701 94.033 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.740 23.519 Vibration 1 0.604 1.950 3.466 Vibration 2 0.610 1.930 3.055 Vibration 3 0.613 1.918 2.865 Vibration 4 0.627 1.874 2.387 Vibration 5 0.639 1.836 2.108 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.760108D-73 -73.119125 -168.363007 Total V=0 0.674064D+16 15.828701 36.446932 Vib (Bot) 0.161293D-86 -86.792384 -199.846849 Vib (Bot) 1 0.206446D+01 0.314806 0.724868 Vib (Bot) 2 0.166264D+01 0.220799 0.508409 Vib (Bot) 3 0.150085D+01 0.176338 0.406033 Vib (Bot) 4 0.115322D+01 0.061913 0.142559 Vib (Bot) 5 0.982496D+00 -0.007669 -0.017659 Vib (Bot) 6 0.798157D+00 -0.097912 -0.225450 Vib (Bot) 7 0.687979D+00 -0.162425 -0.373997 Vib (Bot) 8 0.491101D+00 -0.308829 -0.711105 Vib (Bot) 9 0.321180D+00 -0.493251 -1.135752 Vib (Bot) 10 0.293803D+00 -0.531944 -1.224846 Vib (Bot) 11 0.253277D+00 -0.596404 -1.373271 Vib (Bot) 12 0.252140D+00 -0.598358 -1.377771 Vib (V=0) 0.143035D+03 2.155443 4.963090 Vib (V=0) 1 0.262414D+01 0.418988 0.964755 Vib (V=0) 2 0.223620D+01 0.349510 0.804777 Vib (V=0) 3 0.208195D+01 0.318470 0.733303 Vib (V=0) 4 0.175695D+01 0.244759 0.563578 Vib (V=0) 5 0.160241D+01 0.204772 0.471506 Vib (V=0) 6 0.144184D+01 0.158916 0.365917 Vib (V=0) 7 0.135048D+01 0.130488 0.300460 Vib (V=0) 8 0.120084D+01 0.079486 0.183023 Vib (V=0) 9 0.109427D+01 0.039125 0.090087 Vib (V=0) 10 0.107993D+01 0.033396 0.076897 Vib (V=0) 11 0.106049D+01 0.025507 0.058731 Vib (V=0) 12 0.105998D+01 0.025297 0.058247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639263D+06 5.805679 13.368071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054762 -0.000000774 -0.000018494 2 6 0.000035529 0.000010422 0.000011765 3 6 -0.000041783 0.000009695 -0.000010440 4 6 0.000061766 0.000008048 0.000018124 5 1 0.000014758 -0.000000019 0.000011490 6 1 -0.000013456 0.000000396 -0.000012191 7 6 -0.000030938 -0.000003075 0.000006927 8 1 -0.000001707 -0.000000887 -0.000001673 9 6 0.000033656 -0.000006078 -0.000006431 10 1 0.000001059 -0.000001406 0.000001372 11 1 0.000011185 0.000001913 0.000005693 12 1 -0.000009772 0.000001844 -0.000007482 13 6 0.000001108 -0.000002596 0.000015492 14 1 -0.000001325 -0.000001049 -0.000000750 15 1 0.000003382 -0.000000110 -0.000007900 16 6 -0.000000756 -0.000002937 -0.000008890 17 1 -0.000000113 -0.000000478 0.000001900 18 1 -0.000007912 -0.000002010 -0.000000554 19 8 -0.000014867 -0.000000948 -0.000003491 20 8 0.000010607 -0.000002198 0.000003526 21 6 -0.000001105 -0.000003726 0.000000189 22 1 0.000005327 0.000000277 0.000002358 23 1 0.000000119 -0.000004302 -0.000000541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061766 RMS 0.000014821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020032 RMS 0.000003985 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 --- -0.03205 0.00086 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01682 0.01855 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04895 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06329 Eigenvalues --- 0.06773 0.07099 0.08788 0.09227 0.11151 Eigenvalues --- 0.11733 0.12331 0.12572 0.15397 0.16268 Eigenvalues --- 0.18247 0.18670 0.23212 0.24159 0.26765 Eigenvalues --- 0.27519 0.29609 0.29936 0.30744 0.32051 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38065 0.38243 Eigenvalues --- 0.41086 0.41557 0.43793 Eigenvectors required to have negative eigenvalues: R1 R8 D15 D17 D21 1 0.56583 0.56454 0.16930 -0.16924 -0.14482 D63 D13 D11 R2 D27 1 0.14463 0.11802 -0.11793 -0.11512 0.11073 Angle between quadratic step and forces= 67.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039800 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36606 0.00000 0.00000 0.00240 0.00240 4.36846 R2 2.62612 0.00000 0.00000 0.00001 0.00001 2.62613 R3 2.03495 0.00000 0.00000 -0.00006 -0.00006 2.03489 R4 2.63241 -0.00001 0.00000 -0.00025 -0.00025 2.63216 R5 2.62107 -0.00002 0.00000 -0.00015 -0.00015 2.62092 R6 2.05679 0.00000 0.00000 -0.00001 -0.00001 2.05678 R7 2.86279 -0.00001 0.00000 -0.00010 -0.00010 2.86269 R8 4.37089 -0.00001 0.00000 -0.00230 -0.00230 4.36859 R9 2.62078 0.00002 0.00000 0.00014 0.00014 2.62092 R10 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R11 2.86258 0.00001 0.00000 0.00011 0.00011 2.86269 R12 2.03483 0.00001 0.00000 0.00006 0.00006 2.03489 R13 2.63189 0.00001 0.00000 0.00027 0.00027 2.63215 R14 2.05508 0.00000 0.00000 0.00001 0.00001 2.05509 R15 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R16 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05509 R17 2.07485 0.00000 0.00000 -0.00002 -0.00002 2.07483 R18 2.06898 0.00000 0.00000 -0.00003 -0.00003 2.06895 R19 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R20 4.43250 0.00000 0.00000 -0.00182 -0.00182 4.43067 R21 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R22 2.06892 0.00000 0.00000 0.00003 0.00003 2.06895 R23 4.43267 -0.00001 0.00000 -0.00202 -0.00202 4.43065 R24 2.69264 0.00000 0.00000 -0.00009 -0.00009 2.69256 R25 2.69247 0.00000 0.00000 0.00008 0.00008 2.69255 R26 2.07682 0.00000 0.00000 0.00002 0.00002 2.07684 R27 2.07526 0.00000 0.00000 -0.00003 -0.00003 2.07524 A1 1.86501 0.00000 0.00000 -0.00053 -0.00053 1.86449 A2 1.54494 0.00000 0.00000 -0.00081 -0.00081 1.54413 A3 1.86399 0.00000 0.00000 -0.00007 -0.00007 1.86392 A4 2.21569 0.00000 0.00000 0.00041 0.00041 2.21610 A5 1.90189 0.00001 0.00000 0.00024 0.00024 1.90213 A6 1.99773 0.00000 0.00000 0.00024 0.00024 1.99796 A7 1.72933 0.00000 0.00000 -0.00049 -0.00049 1.72884 A8 1.73980 -0.00001 0.00000 -0.00003 -0.00003 1.73977 A9 1.63629 0.00000 0.00000 -0.00052 -0.00052 1.63577 A10 2.08007 0.00000 0.00000 0.00008 0.00008 2.08015 A11 2.09779 0.00000 0.00000 0.00026 0.00026 2.09806 A12 2.01680 0.00000 0.00000 0.00012 0.00012 2.01692 A13 1.72836 0.00000 0.00000 0.00046 0.00046 1.72882 A14 1.73977 0.00000 0.00000 0.00001 0.00001 1.73978 A15 1.63523 0.00000 0.00000 0.00051 0.00051 1.63574 A16 2.08025 0.00000 0.00000 -0.00009 -0.00009 2.08015 A17 2.09831 0.00000 0.00000 -0.00024 -0.00024 2.09807 A18 2.01704 0.00000 0.00000 -0.00011 -0.00011 2.01693 A19 1.86394 0.00000 0.00000 0.00052 0.00052 1.86446 A20 2.21650 0.00000 0.00000 -0.00038 -0.00038 2.21611 A21 1.90241 -0.00001 0.00000 -0.00027 -0.00027 1.90214 A22 1.54333 0.00000 0.00000 0.00078 0.00078 1.54411 A23 1.86373 0.00000 0.00000 0.00020 0.00020 1.86393 A24 1.99825 0.00000 0.00000 -0.00028 -0.00028 1.99797 A25 2.09927 -0.00001 0.00000 -0.00008 -0.00008 2.09919 A26 2.06705 0.00001 0.00000 0.00018 0.00018 2.06723 A27 2.09124 0.00000 0.00000 -0.00003 -0.00003 2.09121 A28 2.06741 -0.00001 0.00000 -0.00017 -0.00017 2.06724 A29 2.09911 0.00001 0.00000 0.00008 0.00008 2.09919 A30 2.09118 0.00000 0.00000 0.00002 0.00002 2.09121 A31 1.87883 0.00000 0.00000 -0.00008 -0.00008 1.87875 A32 1.91053 0.00000 0.00000 -0.00003 -0.00003 1.91049 A33 1.96737 0.00000 0.00000 0.00003 0.00003 1.96741 A34 1.84448 0.00000 0.00000 0.00007 0.00007 1.84455 A35 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A36 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A37 2.15529 0.00000 0.00000 -0.00036 -0.00036 2.15492 A38 1.96744 0.00000 0.00000 -0.00003 -0.00003 1.96740 A39 1.87863 0.00000 0.00000 0.00011 0.00011 1.87875 A40 1.91054 0.00000 0.00000 -0.00004 -0.00004 1.91050 A41 1.90774 0.00000 0.00000 -0.00002 -0.00002 1.90772 A42 1.94949 0.00000 0.00000 0.00004 0.00004 1.94953 A43 1.84460 0.00000 0.00000 -0.00005 -0.00005 1.84455 A44 2.15498 0.00000 0.00000 -0.00006 -0.00006 2.15492 A45 1.86597 0.00000 0.00000 0.00000 0.00000 1.86596 A46 1.86606 0.00000 0.00000 -0.00009 -0.00009 1.86597 A47 1.87366 0.00000 0.00000 -0.00003 -0.00003 1.87364 A48 1.91804 0.00000 0.00000 0.00008 0.00008 1.91812 A49 1.91684 0.00000 0.00000 0.00007 0.00007 1.91690 A50 1.91820 0.00000 0.00000 -0.00008 -0.00008 1.91812 A51 1.91697 0.00000 0.00000 -0.00007 -0.00007 1.91690 A52 1.91963 0.00000 0.00000 0.00003 0.00003 1.91966 A53 1.05787 0.00000 0.00000 0.00053 0.00053 1.05840 A54 1.82200 0.00000 0.00000 0.00065 0.00065 1.82265 A55 1.82225 0.00000 0.00000 0.00042 0.00042 1.82266 D1 -0.98605 0.00000 0.00000 0.00009 0.00009 -0.98595 D2 -3.11326 0.00000 0.00000 0.00017 0.00017 -3.11310 D3 1.13266 0.00000 0.00000 0.00016 0.00016 1.13282 D4 1.25411 0.00000 0.00000 0.00012 0.00012 1.25423 D5 -0.87311 0.00000 0.00000 0.00019 0.00019 -0.87292 D6 -2.91037 0.00000 0.00000 0.00019 0.00019 -2.91018 D7 -3.01946 0.00000 0.00000 0.00011 0.00011 -3.01936 D8 1.13650 0.00000 0.00000 0.00018 0.00018 1.13668 D9 -0.90075 0.00000 0.00000 0.00017 0.00017 -0.90058 D10 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33,-0.00000028,-0.00000236,-0.00000012,0.00000430,0.00000054|||@ SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 12 minutes 37.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 20:56:33 2017.