Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90902/Gau-27073.inp" -scrdir="/home/scan-user-1/run/90902/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27074. 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: ES64L-G09RevD.01 24-Apr-2013 20-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6749555.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-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=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-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=1,11=1,14=-1,18=20,26=3/3(-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 -0.29195 0.70502 -1.09994 C 1.37038 -1.35558 0.1345 C 1.37077 1.3554 0.1341 C -0.29205 -0.70509 -1.09989 H 0.06629 1.34687 -1.90828 H 0.06616 -1.34705 -1.90816 H 1.21207 2.44123 0.03045 H 1.21146 -2.44141 0.0312 C 0.96585 0.7612 1.43884 H 1.69305 1.1305 2.2154 H -0.04474 1.14655 1.74483 C 0.96521 -0.76088 1.43893 H 1.69158 -1.13071 2.21601 H -0.04592 -1.14536 1.74428 C 2.30661 -0.69872 -0.66318 C 2.30676 0.69804 -0.66345 H 2.9151 -1.25522 -1.39045 H 2.91531 1.25413 -1.39098 C -1.42508 -1.13974 -0.23848 C -1.42488 1.1399 -0.23852 O -1.88564 2.21891 0.09786 O -1.88603 -2.21865 0.09795 O -2.07709 0.00015 0.27397 Add virtual bond connecting atoms C2 and C4 Dist= 4.10D+00. Add virtual bond connecting atoms C3 and C1 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1704 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4101 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4882 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1704 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.3944 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0926 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4882 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.3968 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 107.4398 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 89.6238 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 99.5865 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 125.9807 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 106.9865 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 120.4107 calculate D2E/DX2 analytically ! ! A7 A(4,2,8) 97.5571 calculate D2E/DX2 analytically ! ! A8 A(4,2,12) 99.7895 calculate D2E/DX2 analytically ! ! A9 A(4,2,15) 92.7367 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 115.8546 calculate D2E/DX2 analytically ! ! A11 A(8,2,15) 120.4812 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.7004 calculate D2E/DX2 analytically ! ! A13 A(1,3,7) 97.552 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 99.8004 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 92.7375 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 115.8577 calculate D2E/DX2 analytically ! ! A17 A(7,3,16) 120.4828 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 119.6931 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 107.4381 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 125.9808 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 106.9861 calculate D2E/DX2 analytically ! ! A22 A(2,4,6) 89.6286 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 99.5802 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 120.4122 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 107.3143 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 110.246 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 113.5171 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 106.2858 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.157 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 110.0255 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 113.5174 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 107.3182 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 110.2411 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.1573 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 110.0259 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 106.286 calculate D2E/DX2 analytically ! ! A37 A(2,15,16) 118.1164 calculate D2E/DX2 analytically ! ! A38 A(2,15,17) 120.7676 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 120.395 calculate D2E/DX2 analytically ! ! A40 A(3,16,15) 118.1156 calculate D2E/DX2 analytically ! ! A41 A(3,16,18) 120.7684 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 120.3953 calculate D2E/DX2 analytically ! ! A43 A(4,19,22) 134.8498 calculate D2E/DX2 analytically ! ! A44 A(4,19,23) 109.0508 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 116.0992 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 134.8501 calculate D2E/DX2 analytically ! ! A47 A(1,20,23) 109.0506 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 116.0991 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9174 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,7) -179.4003 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) -61.4068 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,16) 59.3585 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 52.737 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) 170.7305 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,16) -68.5042 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,7) -68.0778 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,9) 49.9156 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) 170.681 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,2) 0.0098 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -102.6792 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,19) 106.1716 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,2) 102.6937 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0047 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -151.1445 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,2) -106.16 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 151.151 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) 0.0018 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 69.0571 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,23) -111.1099 calculate D2E/DX2 analytically ! ! D21 D(4,1,20,21) -179.2639 calculate D2E/DX2 analytically ! ! D22 D(4,1,20,23) 0.569 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,21) -26.1876 calculate D2E/DX2 analytically ! ! D24 D(5,1,20,23) 153.6453 calculate D2E/DX2 analytically ! ! D25 D(8,2,4,1) 179.3854 calculate D2E/DX2 analytically ! ! D26 D(8,2,4,6) -52.7503 calculate D2E/DX2 analytically ! ! D27 D(8,2,4,19) 68.0664 calculate D2E/DX2 analytically ! ! D28 D(12,2,4,1) 61.3965 calculate D2E/DX2 analytically ! ! D29 D(12,2,4,6) -170.7392 calculate D2E/DX2 analytically ! ! D30 D(12,2,4,19) -49.9225 calculate D2E/DX2 analytically ! ! D31 D(15,2,4,1) -59.3745 calculate D2E/DX2 analytically ! ! D32 D(15,2,4,6) 68.4898 calculate D2E/DX2 analytically ! ! D33 D(15,2,4,19) -170.6934 calculate D2E/DX2 analytically ! ! D34 D(4,2,12,9) -66.0176 calculate D2E/DX2 analytically ! ! D35 D(4,2,12,13) 173.2802 calculate D2E/DX2 analytically ! ! D36 D(4,2,12,14) 57.9355 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,9) -169.4275 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,13) 69.8703 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,14) -45.4744 calculate D2E/DX2 analytically ! ! D40 D(15,2,12,9) 32.8526 calculate D2E/DX2 analytically ! ! D41 D(15,2,12,13) -87.8496 calculate D2E/DX2 analytically ! ! D42 D(15,2,12,14) 156.8057 calculate D2E/DX2 analytically ! ! D43 D(4,2,15,16) 68.5451 calculate D2E/DX2 analytically ! ! D44 D(4,2,15,17) -101.764 calculate D2E/DX2 analytically ! ! D45 D(8,2,15,16) 168.9682 calculate D2E/DX2 analytically ! ! D46 D(8,2,15,17) -1.3409 calculate D2E/DX2 analytically ! ! D47 D(12,2,15,16) -34.354 calculate D2E/DX2 analytically ! ! D48 D(12,2,15,17) 155.3369 calculate D2E/DX2 analytically ! ! D49 D(1,3,9,10) -173.3263 calculate D2E/DX2 analytically ! ! D50 D(1,3,9,11) -57.9815 calculate D2E/DX2 analytically ! ! D51 D(1,3,9,12) 65.9746 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -69.9155 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 45.4293 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 169.3854 calculate D2E/DX2 analytically ! ! D55 D(16,3,9,10) 87.7978 calculate D2E/DX2 analytically ! ! D56 D(16,3,9,11) -156.8574 calculate D2E/DX2 analytically ! ! D57 D(16,3,9,12) -32.9013 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,15) -68.5514 calculate D2E/DX2 analytically ! ! D59 D(1,3,16,18) 101.76 calculate D2E/DX2 analytically ! ! D60 D(7,3,16,15) -168.9692 calculate D2E/DX2 analytically ! ! D61 D(7,3,16,18) 1.3421 calculate D2E/DX2 analytically ! ! D62 D(9,3,16,15) 34.3595 calculate D2E/DX2 analytically ! ! D63 D(9,3,16,18) -155.3291 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,22) 179.2619 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,23) -0.5721 calculate D2E/DX2 analytically ! ! D66 D(2,4,19,22) -69.0636 calculate D2E/DX2 analytically ! ! D67 D(2,4,19,23) 111.1024 calculate D2E/DX2 analytically ! ! D68 D(6,4,19,22) 26.1835 calculate D2E/DX2 analytically ! ! D69 D(6,4,19,23) -153.6506 calculate D2E/DX2 analytically ! ! D70 D(3,9,12,2) 0.0329 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,13) 119.6931 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,14) -124.0371 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,2) -119.622 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,13) 0.0382 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,14) 116.308 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,2) 124.1089 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,13) -116.231 calculate D2E/DX2 analytically ! ! D78 D(11,9,12,14) 0.0388 calculate D2E/DX2 analytically ! ! D79 D(2,15,16,3) 0.0073 calculate D2E/DX2 analytically ! ! D80 D(2,15,16,18) -170.3416 calculate D2E/DX2 analytically ! ! D81 D(17,15,16,3) 170.3539 calculate D2E/DX2 analytically ! ! D82 D(17,15,16,18) 0.005 calculate D2E/DX2 analytically ! ! D83 D(4,19,23,20) 0.928 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -178.941 calculate D2E/DX2 analytically ! ! D85 D(1,20,23,19) -0.9268 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 178.9413 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 -0.291946 0.705017 -1.099937 2 6 0 1.370380 -1.355580 0.134495 3 6 0 1.370773 1.355402 0.134101 4 6 0 -0.292051 -0.705094 -1.099887 5 1 0 0.066292 1.346865 -1.908282 6 1 0 0.066157 -1.347054 -1.908156 7 1 0 1.212065 2.441229 0.030450 8 1 0 1.211462 -2.441413 0.031199 9 6 0 0.965851 0.761197 1.438841 10 1 0 1.693053 1.130496 2.215402 11 1 0 -0.044740 1.146546 1.744830 12 6 0 0.965211 -0.760884 1.438927 13 1 0 1.691580 -1.130709 2.216010 14 1 0 -0.045920 -1.145361 1.744277 15 6 0 2.306605 -0.698721 -0.663181 16 6 0 2.306761 0.698041 -0.663450 17 1 0 2.915098 -1.255224 -1.390447 18 1 0 2.915312 1.254132 -1.390980 19 6 0 -1.425082 -1.139737 -0.238476 20 6 0 -1.424882 1.139900 -0.238523 21 8 0 -1.885637 2.218907 0.097861 22 8 0 -1.886029 -2.218651 0.097948 23 8 0 -2.077094 0.000149 0.273971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.921166 0.000000 3 C 2.170365 2.710982 0.000000 4 C 1.410111 2.170370 2.921190 0.000000 5 H 1.092577 3.629985 2.423442 2.234379 0.000000 6 H 2.234379 2.423529 3.629890 1.092577 2.693919 7 H 2.560128 3.801532 1.102249 3.665975 2.503819 8 H 3.666023 1.102251 3.801549 2.560217 4.407273 9 C 2.833832 2.519069 1.489761 3.190214 3.515031 10 H 3.887509 3.258046 2.118080 4.277987 4.438236 11 H 2.889422 3.294902 2.154471 3.403256 3.660285 12 C 3.189850 1.489754 2.519071 2.833619 4.056411 13 H 4.277823 2.118122 3.258529 3.887302 5.078358 14 H 3.402055 2.154413 3.294465 2.888544 4.423231 15 C 2.985583 1.394370 2.393922 2.635103 3.279284 16 C 2.635118 2.393927 1.394376 2.985480 2.643914 17 H 3.769890 2.172941 3.394783 3.266936 3.892906 18 H 3.266916 3.394773 2.172954 3.769679 2.897087 19 C 2.330071 2.828481 3.765812 1.488188 3.345988 20 C 1.488187 3.765641 2.828600 2.330077 2.248228 21 O 2.503285 4.835281 3.369148 3.538912 2.931739 22 O 3.538907 3.369039 4.835486 2.503284 4.533147 23 O 2.360342 3.707092 3.707298 2.360346 3.342151 6 7 8 9 10 6 H 0.000000 7 H 4.407084 0.000000 8 H 2.504085 4.882642 0.000000 9 C 4.056669 2.206058 3.506921 0.000000 10 H 5.078265 2.592949 4.214405 1.126167 0.000000 11 H 4.424324 2.488948 4.169895 1.124018 1.800450 12 C 3.514948 3.506889 2.206018 1.522081 2.170250 13 H 4.438192 4.214896 2.592655 2.170249 2.261206 14 H 3.659714 4.169335 2.489055 2.179893 2.902673 15 C 2.643843 3.396826 2.172206 2.889200 3.465360 16 C 3.279026 2.172225 3.396820 2.494325 2.975138 17 H 2.897054 4.310804 2.516048 3.983766 4.493017 18 H 3.892470 2.516091 4.310771 3.471494 3.809881 19 C 2.248245 4.455354 2.952702 3.484753 4.571459 20 C 3.346014 2.952845 4.455206 2.944923 3.967790 21 O 4.533176 3.106401 5.595985 3.471906 4.298330 22 O 2.931751 5.596179 3.106208 4.337131 5.339497 23 O 3.342179 4.103260 4.103019 3.345987 4.388718 11 12 13 14 15 11 H 0.000000 12 C 2.179878 0.000000 13 H 2.902190 1.126162 0.000000 14 H 2.291907 1.124032 1.800459 0.000000 15 C 3.838274 2.494406 2.975670 3.395543 0.000000 16 C 3.395663 2.889326 3.466131 3.838019 1.396762 17 H 4.935494 3.471569 3.810385 4.313490 1.099489 18 H 4.313559 3.983912 4.493925 4.935210 2.171140 19 C 3.326550 2.944607 3.967136 2.415249 3.781581 20 C 2.416304 3.484159 4.570857 3.324974 4.181490 21 O 2.692836 4.336467 5.338817 4.172954 5.163974 22 O 4.174580 3.471726 4.297568 2.692276 4.524123 23 O 2.758281 3.345432 4.387854 2.756748 4.536903 16 17 18 19 20 16 C 0.000000 17 H 2.171139 0.000000 18 H 1.099487 2.509356 0.000000 19 C 4.181469 4.491941 5.088997 0.000000 20 C 3.781661 5.089103 4.492047 2.279637 0.000000 21 O 4.524249 6.109968 5.118257 3.406717 1.220535 22 O 5.163943 5.118040 6.109828 1.220536 3.406719 23 O 4.536959 5.410012 5.410051 1.409632 1.409632 21 22 23 21 O 0.000000 22 O 4.437558 0.000000 23 O 2.233956 2.233957 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.291946 0.705017 -1.099937 2 6 0 1.370380 -1.355580 0.134495 3 6 0 1.370773 1.355402 0.134101 4 6 0 -0.292051 -0.705094 -1.099887 5 1 0 0.066292 1.346865 -1.908282 6 1 0 0.066157 -1.347054 -1.908156 7 1 0 1.212065 2.441229 0.030450 8 1 0 1.211462 -2.441413 0.031199 9 6 0 0.965851 0.761197 1.438841 10 1 0 1.693053 1.130496 2.215402 11 1 0 -0.044740 1.146546 1.744830 12 6 0 0.965211 -0.760884 1.438927 13 1 0 1.691580 -1.130709 2.216010 14 1 0 -0.045920 -1.145361 1.744277 15 6 0 2.306605 -0.698721 -0.663181 16 6 0 2.306761 0.698041 -0.663450 17 1 0 2.915098 -1.255224 -1.390447 18 1 0 2.915312 1.254132 -1.390980 19 6 0 -1.425082 -1.139737 -0.238476 20 6 0 -1.424882 1.139900 -0.238523 21 8 0 -1.885637 2.218907 0.097861 22 8 0 -1.886029 -2.218651 0.097948 23 8 0 -2.077094 0.000149 0.273971 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200957 0.8809346 0.6754562 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6638183126 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= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.667296928 A.U. after 15 cycles NFock= 15 Conv=0.88D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.94D-01 1.22D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.81D-02 3.40D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.58D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.13D-06 2.16D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 7.17D-09 1.50D-05. 63 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.11D-11 5.14D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.03D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 402 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19953 -19.14812 -19.14812 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23690 -10.23688 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21294 -10.21272 -1.11784 -1.04913 Alpha occ. eigenvalues -- -1.00616 -0.88310 -0.81674 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62540 -0.60822 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50941 -0.49984 -0.48772 -0.46005 Alpha occ. eigenvalues -- -0.45536 -0.44643 -0.43825 -0.43437 -0.42512 Alpha occ. eigenvalues -- -0.42180 -0.40699 -0.39231 -0.37522 -0.36656 Alpha occ. eigenvalues -- -0.35435 -0.34738 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25938 -0.24843 Alpha virt. eigenvalues -- -0.07477 -0.05268 0.02761 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09143 0.09468 0.10289 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15009 0.16475 0.16833 0.18337 Alpha virt. eigenvalues -- 0.18632 0.20983 0.21567 0.22736 0.24224 Alpha virt. eigenvalues -- 0.27817 0.27976 0.31482 0.31861 0.38203 Alpha virt. eigenvalues -- 0.40629 0.42049 0.45321 0.45594 0.47181 Alpha virt. eigenvalues -- 0.49586 0.50702 0.53048 0.53480 0.53850 Alpha virt. eigenvalues -- 0.55347 0.58181 0.58851 0.60215 0.61779 Alpha virt. eigenvalues -- 0.62767 0.63140 0.64835 0.65626 0.66904 Alpha virt. eigenvalues -- 0.69712 0.70119 0.74153 0.76345 0.77143 Alpha virt. eigenvalues -- 0.77980 0.79360 0.80137 0.80567 0.81250 Alpha virt. eigenvalues -- 0.81678 0.82139 0.83123 0.84670 0.85383 Alpha virt. eigenvalues -- 0.85607 0.87571 0.89078 0.90744 0.93188 Alpha virt. eigenvalues -- 0.93641 0.96996 0.99199 0.99304 1.01849 Alpha virt. eigenvalues -- 1.04169 1.06572 1.08684 1.10278 1.10912 Alpha virt. eigenvalues -- 1.16140 1.16632 1.18246 1.21727 1.23649 Alpha virt. eigenvalues -- 1.25582 1.30238 1.33044 1.35118 1.39780 Alpha virt. eigenvalues -- 1.39882 1.43235 1.44029 1.47998 1.48360 Alpha virt. eigenvalues -- 1.48475 1.50487 1.51133 1.62470 1.63297 Alpha virt. eigenvalues -- 1.70236 1.71155 1.72265 1.73906 1.76388 Alpha virt. eigenvalues -- 1.76531 1.80068 1.81527 1.81610 1.84071 Alpha virt. eigenvalues -- 1.85402 1.86522 1.87020 1.87839 1.89776 Alpha virt. eigenvalues -- 1.94199 1.95166 1.97665 1.99165 2.02473 Alpha virt. eigenvalues -- 2.03047 2.04951 2.05462 2.07145 2.13517 Alpha virt. eigenvalues -- 2.13584 2.15980 2.21843 2.22118 2.26671 Alpha virt. eigenvalues -- 2.26724 2.28380 2.30268 2.31497 2.33078 Alpha virt. eigenvalues -- 2.37687 2.40097 2.42079 2.44988 2.48119 Alpha virt. eigenvalues -- 2.52391 2.54839 2.58490 2.63310 2.64325 Alpha virt. eigenvalues -- 2.65396 2.66278 2.66904 2.69086 2.70845 Alpha virt. eigenvalues -- 2.71842 2.76051 2.80803 2.87480 2.91666 Alpha virt. eigenvalues -- 2.99449 3.01929 3.11676 3.12726 3.20976 Alpha virt. eigenvalues -- 4.05606 4.12201 4.12932 4.20301 4.23144 Alpha virt. eigenvalues -- 4.32121 4.39497 4.40088 4.49634 4.55023 Alpha virt. eigenvalues -- 4.60069 4.76311 4.97902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.415947 -0.021860 0.127317 0.346515 0.367252 -0.030498 2 C -0.021860 4.991821 -0.024106 0.127318 0.001416 -0.016225 3 C 0.127317 -0.024106 4.991846 -0.021850 -0.016225 0.001416 4 C 0.346515 0.127318 -0.021850 5.415965 -0.030498 0.367251 5 H 0.367252 0.001416 -0.016225 -0.030498 0.523924 -0.002980 6 H -0.030498 -0.016225 0.001416 0.367251 -0.002980 0.523926 7 H -0.016042 0.000228 0.364655 0.001788 -0.001041 -0.000046 8 H 0.001788 0.364653 0.000228 -0.016041 -0.000046 -0.001040 9 C -0.008592 -0.036925 0.383947 -0.012700 0.001402 0.000135 10 H 0.002640 0.002165 -0.038949 0.000125 -0.000062 0.000008 11 H -0.011754 0.001980 -0.033685 0.001408 0.000252 -0.000032 12 C -0.012692 0.383931 -0.036911 -0.008594 0.000135 0.001402 13 H 0.000125 -0.038935 0.002171 0.002642 0.000008 -0.000062 14 H 0.001410 -0.033705 0.001974 -0.011786 -0.000032 0.000253 15 C -0.036654 0.513974 -0.038177 -0.021967 -0.000327 -0.006956 16 C -0.021967 -0.038164 0.513940 -0.036664 -0.006960 -0.000327 17 H -0.000083 -0.048844 0.005481 0.000833 -0.000016 0.001214 18 H 0.000834 0.005480 -0.048846 -0.000083 0.001213 -0.000016 19 C -0.025111 -0.004716 -0.000218 0.303217 0.003727 -0.027362 20 C 0.303227 -0.000218 -0.004719 -0.025113 -0.027364 0.003728 21 O -0.066259 0.000018 -0.000880 0.002988 -0.000001 -0.000023 22 O 0.002989 -0.000881 0.000018 -0.066259 -0.000023 -0.000001 23 O -0.090844 -0.001370 -0.001368 -0.090838 0.002242 0.002242 7 8 9 10 11 12 1 C -0.016042 0.001788 -0.008592 0.002640 -0.011754 -0.012692 2 C 0.000228 0.364653 -0.036925 0.002165 0.001980 0.383931 3 C 0.364655 0.000228 0.383947 -0.038949 -0.033685 -0.036911 4 C 0.001788 -0.016041 -0.012700 0.000125 0.001408 -0.008594 5 H -0.001041 -0.000046 0.001402 -0.000062 0.000252 0.000135 6 H -0.000046 -0.001040 0.000135 0.000008 -0.000032 0.001402 7 H 0.557264 0.000000 -0.044377 -0.001406 -0.001131 0.005182 8 H 0.000000 0.557261 0.005182 -0.000115 -0.000154 -0.044381 9 C -0.044377 0.005182 5.099813 0.372960 0.359667 0.319594 10 H -0.001406 -0.000115 0.372960 0.578732 -0.031509 -0.034200 11 H -0.001131 -0.000154 0.359667 -0.031509 0.545758 -0.030289 12 C 0.005182 -0.044381 0.319594 -0.034200 -0.030289 5.099923 13 H -0.000115 -0.001412 -0.034199 -0.013721 0.003985 0.372955 14 H -0.000154 -0.001125 -0.030285 0.003989 -0.010406 0.359652 15 C 0.006116 -0.037508 -0.029754 0.002022 0.000773 -0.032901 16 C -0.037510 0.006116 -0.032901 -0.005662 0.003857 -0.029770 17 H -0.000114 -0.006249 -0.000161 0.000001 0.000014 0.005023 18 H -0.006248 -0.000114 0.005022 -0.000049 -0.000162 -0.000160 19 C -0.000018 -0.000143 0.000981 -0.000070 -0.000320 -0.006538 20 C -0.000144 -0.000018 -0.006536 0.000267 0.010721 0.000981 21 O 0.002834 0.000000 -0.004922 -0.000023 0.005620 0.000048 22 O 0.000000 0.002837 0.000049 -0.000002 -0.000017 -0.004927 23 O 0.000075 0.000075 0.000972 0.000029 -0.000442 0.000969 13 14 15 16 17 18 1 C 0.000125 0.001410 -0.036654 -0.021967 -0.000083 0.000834 2 C -0.038935 -0.033705 0.513974 -0.038164 -0.048844 0.005480 3 C 0.002171 0.001974 -0.038177 0.513940 0.005481 -0.048846 4 C 0.002642 -0.011786 -0.021967 -0.036664 0.000833 -0.000083 5 H 0.000008 -0.000032 -0.000327 -0.006960 -0.000016 0.001213 6 H -0.000062 0.000253 -0.006956 -0.000327 0.001214 -0.000016 7 H -0.000115 -0.000154 0.006116 -0.037510 -0.000114 -0.006248 8 H -0.001412 -0.001125 -0.037508 0.006116 -0.006249 -0.000114 9 C -0.034199 -0.030285 -0.029754 -0.032901 -0.000161 0.005022 10 H -0.013721 0.003989 0.002022 -0.005662 0.000001 -0.000049 11 H 0.003985 -0.010406 0.000773 0.003857 0.000014 -0.000162 12 C 0.372955 0.359652 -0.032901 -0.029770 0.005023 -0.000160 13 H 0.578710 -0.031504 -0.005650 0.002017 -0.000049 0.000001 14 H -0.031504 0.545753 0.003855 0.000774 -0.000162 0.000014 15 C -0.005650 0.003855 4.908117 0.548142 0.370386 -0.046124 16 C 0.002017 0.000774 0.548142 4.908191 -0.046129 0.370387 17 H -0.000049 -0.000162 0.370386 -0.046129 0.581269 -0.006565 18 H 0.000001 0.000014 -0.046124 0.370387 -0.006565 0.581263 19 C 0.000267 0.010743 0.000834 0.000765 -0.000042 0.000009 20 C -0.000070 -0.000321 0.000765 0.000835 0.000009 -0.000042 21 O -0.000002 -0.000018 0.000002 0.000169 0.000000 -0.000001 22 O -0.000023 0.005619 0.000169 0.000002 -0.000001 0.000000 23 O 0.000029 -0.000438 -0.000016 -0.000016 0.000000 0.000000 19 20 21 22 23 1 C -0.025111 0.303227 -0.066259 0.002989 -0.090844 2 C -0.004716 -0.000218 0.000018 -0.000881 -0.001370 3 C -0.000218 -0.004719 -0.000880 0.000018 -0.001368 4 C 0.303217 -0.025113 0.002988 -0.066259 -0.090838 5 H 0.003727 -0.027364 -0.000001 -0.000023 0.002242 6 H -0.027362 0.003728 -0.000023 -0.000001 0.002242 7 H -0.000018 -0.000144 0.002834 0.000000 0.000075 8 H -0.000143 -0.000018 0.000000 0.002837 0.000075 9 C 0.000981 -0.006536 -0.004922 0.000049 0.000972 10 H -0.000070 0.000267 -0.000023 -0.000002 0.000029 11 H -0.000320 0.010721 0.005620 -0.000017 -0.000442 12 C -0.006538 0.000981 0.000048 -0.004927 0.000969 13 H 0.000267 -0.000070 -0.000002 -0.000023 0.000029 14 H 0.010743 -0.000321 -0.000018 0.005619 -0.000438 15 C 0.000834 0.000765 0.000002 0.000169 -0.000016 16 C 0.000765 0.000835 0.000169 0.000002 -0.000016 17 H -0.000042 0.000009 0.000000 -0.000001 0.000000 18 H 0.000009 -0.000042 -0.000001 0.000000 0.000000 19 C 4.368996 -0.024131 0.000605 0.576219 0.208758 20 C -0.024131 4.368910 0.576237 0.000603 0.208810 21 O 0.000605 0.576237 8.029291 -0.000044 -0.076258 22 O 0.576219 0.000603 -0.000044 8.029308 -0.076253 23 O 0.208758 0.208810 -0.076258 -0.076253 8.371710 Mulliken charges: 1 1 C -0.227689 2 C -0.127035 3 C -0.127059 4 C -0.227658 5 H 0.184002 6 H 0.183995 7 H 0.170202 8 H 0.170204 9 C -0.308375 10 H 0.162829 11 H 0.185868 12 C -0.308428 13 H 0.162831 14 H 0.185899 15 C -0.099122 16 C -0.099127 17 H 0.144184 18 H 0.144186 19 C 0.613548 20 C 0.613581 21 O -0.469384 22 O -0.469384 23 O -0.458069 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043686 2 C 0.043170 3 C 0.043143 4 C -0.043664 9 C 0.040322 12 C 0.040302 15 C 0.045063 16 C 0.045059 19 C 0.613548 20 C 0.613581 21 O -0.469384 22 O -0.469384 23 O -0.458069 APT charges: 1 1 C -0.563417 2 C -0.602884 3 C -0.602818 4 C -0.563354 5 H 0.549984 6 H 0.549971 7 H 0.500020 8 H 0.500032 9 C -0.888157 10 H 0.599135 11 H 0.319494 12 C -0.887909 13 H 0.599148 14 H 0.319288 15 C -0.484054 16 C -0.484058 17 H 0.649504 18 H 0.649494 19 C -0.391412 20 C -0.391391 21 O 0.364099 22 O 0.364094 23 O -0.104808 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013434 2 C -0.102852 3 C -0.102798 4 C -0.013383 9 C 0.030472 12 C 0.030527 15 C 0.165450 16 C 0.165436 19 C -0.391412 20 C -0.391391 21 O 0.364099 22 O 0.364094 23 O -0.104808 Electronic spatial extent (au): = 1860.6682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9068 Y= -0.0005 Z= -1.6681 Tot= 6.1378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6979 YY= -81.8856 ZZ= -68.7239 XY= -0.0004 XZ= 1.3959 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9288 YY= -4.1165 ZZ= 9.0453 XY= -0.0004 XZ= 1.3959 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7380 YYY= -0.0071 ZZZ= 1.3406 XYY= 27.8018 XXY= 0.0036 XXZ= -10.6743 XZZ= -0.6418 YZZ= 0.0008 YYZ= -5.1982 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1221.8686 YYYY= -835.8926 ZZZZ= -406.0244 XXXY= -0.0099 XXXZ= -10.5344 YYYX= -0.0004 YYYZ= -0.0009 ZZZX= -3.6775 ZZZY= -0.0042 XXYY= -367.3096 XXZZ= -247.2304 YYZZ= -187.7265 XXYZ= 0.0035 YYXZ= -1.3688 ZZXY= -0.0015 N-N= 8.206638183126D+02 E-N=-3.068452639821D+03 KE= 6.069045704438D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.709 0.003 236.106 -4.661 -0.007 136.629 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 0.001521666 0.016541022 0.004372241 2 6 -0.013672946 -0.013481821 -0.014762902 3 6 -0.013671830 0.013474002 -0.014769424 4 6 0.001509919 -0.016541751 0.004372915 5 1 -0.009044009 -0.005647875 0.004030291 6 1 -0.009043914 0.005648999 0.004029869 7 1 0.004728993 -0.008922031 0.001377553 8 1 0.004725859 0.008923072 0.001371492 9 6 -0.007817843 0.020851320 0.028026119 10 1 -0.011663989 -0.002917931 -0.010954368 11 1 0.018836842 -0.002382914 -0.001973112 12 6 -0.007856494 -0.020838925 0.028027055 13 1 -0.011654935 0.002927788 -0.010961709 14 1 0.018857167 0.002368580 -0.001948686 15 6 0.020368044 0.004605068 -0.003252686 16 6 0.020359893 -0.004606120 -0.003249946 17 1 -0.006119097 0.004302355 0.003742372 18 1 -0.006117633 -0.004299397 0.003744564 19 6 -0.034845060 -0.017486115 0.011757299 20 6 -0.034836081 0.017489937 0.011770052 21 8 0.023879951 -0.015430832 -0.016250125 22 8 0.023882801 0.015427871 -0.016250007 23 8 0.027672698 -0.000004300 -0.012248856 ------------------------------------------------------------------- Cartesian Forces: Max 0.034845060 RMS 0.013967874 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027137465 RMS 0.006553086 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 --- -0.03075 0.00106 0.00215 0.00515 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04121 0.04347 Eigenvalues --- 0.04696 0.04707 0.05176 0.05347 0.07216 Eigenvalues --- 0.07331 0.07618 0.07958 0.08388 0.09082 Eigenvalues --- 0.10574 0.10902 0.11857 0.11975 0.12751 Eigenvalues --- 0.12899 0.14983 0.17885 0.18317 0.22929 Eigenvalues --- 0.24133 0.26470 0.26801 0.27243 0.27727 Eigenvalues --- 0.28071 0.29042 0.29102 0.29415 0.31163 Eigenvalues --- 0.31861 0.32893 0.32969 0.33378 0.33424 Eigenvalues --- 0.34769 0.34902 0.35373 0.40135 0.41388 Eigenvalues --- 0.44577 0.80623 0.81905 Eigenvectors required to have negative eigenvalues: R1 R5 D15 D17 D62 1 -0.54236 -0.54235 0.15175 -0.15172 0.14411 D47 D48 D63 D40 D57 1 -0.14411 -0.13871 0.13871 0.13832 -0.13828 RFO step: Lambda0=1.459107504D-03 Lambda=-2.19001856D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03144449 RMS(Int)= 0.00072543 Iteration 2 RMS(Cart)= 0.00075559 RMS(Int)= 0.00017315 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00017315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10140 0.00507 0.00000 0.15685 0.15689 4.25829 R2 2.66472 0.00652 0.00000 -0.01833 -0.01816 2.64657 R3 2.06467 -0.00926 0.00000 -0.02064 -0.02064 2.04404 R4 2.81227 -0.00986 0.00000 -0.01727 -0.01726 2.79501 R5 4.10141 0.00508 0.00000 0.15694 0.15698 4.25839 R6 2.08295 -0.00960 0.00000 -0.02365 -0.02365 2.05930 R7 2.81523 0.01370 0.00000 0.03431 0.03431 2.84954 R8 2.63498 0.01070 0.00000 -0.00355 -0.00361 2.63136 R9 2.08295 -0.00960 0.00000 -0.02365 -0.02365 2.05930 R10 2.81524 0.01369 0.00000 0.03430 0.03430 2.84954 R11 2.63499 0.01069 0.00000 -0.00356 -0.00362 2.63136 R12 2.06467 -0.00926 0.00000 -0.02064 -0.02064 2.04404 R13 2.81227 -0.00986 0.00000 -0.01729 -0.01728 2.79499 R14 2.12815 -0.01604 0.00000 -0.04577 -0.04577 2.08238 R15 2.12409 -0.01829 0.00000 -0.05004 -0.05004 2.07405 R16 2.87632 0.01626 0.00000 0.04888 0.04888 2.92519 R17 2.12814 -0.01604 0.00000 -0.04576 -0.04576 2.08237 R18 2.12411 -0.01830 0.00000 -0.05007 -0.05007 2.07404 R19 2.63950 -0.00591 0.00000 0.00752 0.00739 2.64689 R20 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R21 2.07773 -0.00804 0.00000 -0.01866 -0.01866 2.05906 R22 2.30648 -0.02714 0.00000 -0.03107 -0.03107 2.27541 R23 2.66382 -0.00275 0.00000 -0.01440 -0.01443 2.64939 R24 2.30648 -0.02714 0.00000 -0.03107 -0.03107 2.27541 R25 2.66382 -0.00275 0.00000 -0.01440 -0.01444 2.64938 A1 1.87518 0.00009 0.00000 -0.00483 -0.00477 1.87040 A2 1.56423 0.00157 0.00000 0.00401 0.00402 1.56825 A3 1.73811 0.00110 0.00000 -0.00347 -0.00337 1.73474 A4 2.19878 -0.00188 0.00000 0.00270 0.00273 2.20151 A5 1.86727 0.00214 0.00000 0.00537 0.00525 1.87252 A6 2.10156 -0.00179 0.00000 -0.00666 -0.00664 2.09493 A7 1.70269 0.00020 0.00000 0.00126 0.00145 1.70414 A8 1.74166 0.00175 0.00000 -0.00976 -0.00991 1.73175 A9 1.61856 0.00217 0.00000 0.01632 0.01628 1.63484 A10 2.02204 -0.00083 0.00000 0.00266 0.00263 2.02467 A11 2.10279 -0.00055 0.00000 -0.00529 -0.00543 2.09737 A12 2.08917 -0.00023 0.00000 -0.00072 -0.00057 2.08860 A13 1.70260 0.00020 0.00000 0.00128 0.00147 1.70407 A14 1.74185 0.00175 0.00000 -0.00977 -0.00992 1.73193 A15 1.61858 0.00217 0.00000 0.01633 0.01629 1.63487 A16 2.02210 -0.00084 0.00000 0.00264 0.00261 2.02471 A17 2.10282 -0.00055 0.00000 -0.00529 -0.00543 2.09739 A18 2.08904 -0.00023 0.00000 -0.00071 -0.00056 2.08848 A19 1.87515 0.00009 0.00000 -0.00487 -0.00482 1.87033 A20 2.19878 -0.00189 0.00000 0.00270 0.00273 2.20151 A21 1.86726 0.00214 0.00000 0.00538 0.00526 1.87252 A22 1.56431 0.00157 0.00000 0.00402 0.00403 1.56834 A23 1.73800 0.00110 0.00000 -0.00345 -0.00335 1.73465 A24 2.10159 -0.00180 0.00000 -0.00667 -0.00665 2.09494 A25 1.87299 -0.00027 0.00000 -0.00862 -0.00861 1.86437 A26 1.92416 0.00083 0.00000 0.00420 0.00421 1.92836 A27 1.98125 -0.00327 0.00000 -0.00745 -0.00751 1.97374 A28 1.85504 -0.00247 0.00000 -0.01105 -0.01109 1.84395 A29 1.90515 0.00270 0.00000 0.00446 0.00445 1.90960 A30 1.92031 0.00248 0.00000 0.01743 0.01738 1.93769 A31 1.98125 -0.00328 0.00000 -0.00747 -0.00752 1.97373 A32 1.87306 -0.00026 0.00000 -0.00861 -0.00860 1.86445 A33 1.92407 0.00083 0.00000 0.00423 0.00424 1.92831 A34 1.90515 0.00270 0.00000 0.00446 0.00446 1.90961 A35 1.92031 0.00248 0.00000 0.01743 0.01738 1.93769 A36 1.85504 -0.00248 0.00000 -0.01109 -0.01112 1.84392 A37 2.06152 0.00131 0.00000 0.00722 0.00711 2.06863 A38 2.10779 -0.00071 0.00000 -0.00569 -0.00590 2.10189 A39 2.10129 -0.00100 0.00000 -0.00676 -0.00699 2.09430 A40 2.06151 0.00131 0.00000 0.00722 0.00711 2.06861 A41 2.10781 -0.00071 0.00000 -0.00568 -0.00589 2.10192 A42 2.10129 -0.00100 0.00000 -0.00676 -0.00699 2.09430 A43 2.35357 -0.01732 0.00000 -0.05902 -0.05900 2.29457 A44 1.90330 -0.00751 0.00000 -0.01334 -0.01356 1.88973 A45 2.02631 0.02483 0.00000 0.07241 0.07239 2.09870 A46 2.35358 -0.01732 0.00000 -0.05903 -0.05901 2.29457 A47 1.90329 -0.00751 0.00000 -0.01333 -0.01356 1.88973 A48 2.02631 0.02483 0.00000 0.07241 0.07240 2.09871 A49 1.88351 0.01067 0.00000 0.01518 0.01495 1.89846 D1 -3.13113 -0.00242 0.00000 -0.01522 -0.01515 3.13691 D2 -1.07175 -0.00282 0.00000 -0.01449 -0.01443 -1.08618 D3 1.03600 -0.00229 0.00000 -0.01302 -0.01292 1.02308 D4 0.92043 -0.00104 0.00000 -0.01856 -0.01852 0.90192 D5 2.97981 -0.00143 0.00000 -0.01783 -0.01780 2.96201 D6 -1.19562 -0.00090 0.00000 -0.01636 -0.01629 -1.21191 D7 -1.18818 0.00039 0.00000 -0.01223 -0.01221 -1.20040 D8 0.87119 -0.00001 0.00000 -0.01150 -0.01149 0.85970 D9 2.97895 0.00052 0.00000 -0.01003 -0.00999 2.96896 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 -1.79209 -0.00124 0.00000 -0.00268 -0.00274 -1.79483 D12 1.85304 0.00217 0.00000 -0.00364 -0.00357 1.84947 D13 1.79234 0.00124 0.00000 0.00269 0.00276 1.79510 D14 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D15 -2.63797 0.00341 0.00000 -0.00094 -0.00082 -2.63879 D16 -1.85284 -0.00217 0.00000 0.00365 0.00359 -1.84926 D17 2.63808 -0.00341 0.00000 0.00097 0.00085 2.63893 D18 0.00003 0.00000 0.00000 0.00001 0.00001 0.00005 D19 1.20527 -0.00099 0.00000 0.00490 0.00524 1.21052 D20 -1.93923 0.00084 0.00000 0.02913 0.02916 -1.91007 D21 -3.12875 0.00020 0.00000 -0.00010 0.00028 -3.12846 D22 0.00993 0.00203 0.00000 0.02412 0.02420 0.03413 D23 -0.45706 -0.00311 0.00000 0.00376 0.00401 -0.45305 D24 2.68162 -0.00127 0.00000 0.02798 0.02792 2.70954 D25 3.13087 0.00242 0.00000 0.01523 0.01515 -3.13717 D26 -0.92067 0.00104 0.00000 0.01856 0.01852 -0.90215 D27 1.18798 -0.00039 0.00000 0.01222 0.01220 1.20019 D28 1.07157 0.00282 0.00000 0.01448 0.01442 1.08599 D29 -2.97996 0.00143 0.00000 0.01781 0.01778 -2.96218 D30 -0.87131 0.00001 0.00000 0.01147 0.01147 -0.85984 D31 -1.03628 0.00229 0.00000 0.01302 0.01292 -1.02336 D32 1.19537 0.00090 0.00000 0.01635 0.01629 1.21166 D33 -2.97916 -0.00052 0.00000 0.01001 0.00997 -2.96919 D34 -1.15222 -0.00018 0.00000 -0.01383 -0.01366 -1.16589 D35 3.02431 -0.00135 0.00000 -0.00885 -0.00877 3.01554 D36 1.01116 0.00130 0.00000 0.00688 0.00697 1.01813 D37 -2.95707 -0.00111 0.00000 -0.01080 -0.01074 -2.96780 D38 1.21947 -0.00228 0.00000 -0.00582 -0.00584 1.21362 D39 -0.79368 0.00038 0.00000 0.00991 0.00989 -0.78378 D40 0.57339 0.00337 0.00000 -0.00064 -0.00058 0.57281 D41 -1.53326 0.00220 0.00000 0.00434 0.00431 -1.52895 D42 2.73678 0.00485 0.00000 0.02007 0.02005 2.75683 D43 1.19634 -0.00173 0.00000 -0.00592 -0.00615 1.19019 D44 -1.77612 0.00103 0.00000 0.02953 0.02940 -1.74671 D45 2.94905 -0.00027 0.00000 0.00464 0.00451 2.95356 D46 -0.02340 0.00250 0.00000 0.04009 0.04006 0.01665 D47 -0.59959 -0.00502 0.00000 -0.00415 -0.00421 -0.60380 D48 2.71114 -0.00225 0.00000 0.03130 0.03134 2.74248 D49 -3.02511 0.00135 0.00000 0.00890 0.00882 -3.01629 D50 -1.01197 -0.00130 0.00000 -0.00681 -0.00690 -1.01887 D51 1.15147 0.00019 0.00000 0.01389 0.01372 1.16520 D52 -1.22026 0.00228 0.00000 0.00588 0.00591 -1.21435 D53 0.79289 -0.00037 0.00000 -0.00983 -0.00981 0.78308 D54 2.95633 0.00111 0.00000 0.01087 0.01081 2.96714 D55 1.53236 -0.00220 0.00000 -0.00430 -0.00427 1.52809 D56 -2.73768 -0.00485 0.00000 -0.02001 -0.01999 -2.75767 D57 -0.57424 -0.00337 0.00000 0.00069 0.00063 -0.57361 D58 -1.19645 0.00173 0.00000 0.00592 0.00615 -1.19030 D59 1.77605 -0.00103 0.00000 -0.02953 -0.02940 1.74665 D60 -2.94907 0.00027 0.00000 -0.00466 -0.00453 -2.95360 D61 0.02342 -0.00250 0.00000 -0.04011 -0.04008 -0.01666 D62 0.59969 0.00502 0.00000 0.00415 0.00421 0.60390 D63 -2.71101 0.00225 0.00000 -0.03130 -0.03134 -2.74234 D64 3.12871 -0.00020 0.00000 0.00010 -0.00029 3.12842 D65 -0.00998 -0.00203 0.00000 -0.02414 -0.02422 -0.03421 D66 -1.20539 0.00098 0.00000 -0.00494 -0.00528 -1.21066 D67 1.93910 -0.00085 0.00000 -0.02918 -0.02921 1.90989 D68 0.45699 0.00311 0.00000 -0.00377 -0.00402 0.45297 D69 -2.68171 0.00127 0.00000 -0.02801 -0.02795 -2.70966 D70 0.00057 0.00000 0.00000 -0.00004 -0.00004 0.00054 D71 2.08904 -0.00057 0.00000 -0.01268 -0.01268 2.07636 D72 -2.16486 -0.00060 0.00000 -0.01358 -0.01355 -2.17840 D73 -2.08780 0.00057 0.00000 0.01261 0.01261 -2.07519 D74 0.00067 0.00000 0.00000 -0.00003 -0.00003 0.00064 D75 2.02996 -0.00002 0.00000 -0.00093 -0.00090 2.02906 D76 2.16611 0.00059 0.00000 0.01347 0.01344 2.17955 D77 -2.02861 0.00002 0.00000 0.00084 0.00081 -2.02781 D78 0.00068 0.00000 0.00000 -0.00007 -0.00007 0.00061 D79 0.00013 0.00000 0.00000 -0.00001 -0.00001 0.00011 D80 -2.97302 0.00273 0.00000 0.03520 0.03528 -2.93775 D81 2.97324 -0.00273 0.00000 -0.03522 -0.03530 2.93794 D82 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D83 0.01620 0.00341 0.00000 0.03938 0.03987 0.05606 D84 -3.12311 0.00203 0.00000 0.02045 0.01933 -3.10378 D85 -0.01618 -0.00341 0.00000 -0.03937 -0.03986 -0.05604 D86 3.12311 -0.00203 0.00000 -0.02046 -0.01934 3.10377 Item Value Threshold Converged? Maximum Force 0.027137 0.000450 NO RMS Force 0.006553 0.000300 NO Maximum Displacement 0.133582 0.001800 NO RMS Displacement 0.031360 0.001200 NO Predicted change in Energy=-1.086095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347961 0.700216 -1.121902 2 6 0 1.393543 -1.365355 0.143994 3 6 0 1.393926 1.365164 0.143578 4 6 0 -0.348088 -0.700288 -1.121867 5 1 0 -0.004367 1.338040 -1.925086 6 1 0 -0.004532 -1.338218 -1.924984 7 1 0 1.251030 2.439856 0.033416 8 1 0 1.250431 -2.440055 0.034175 9 6 0 0.972335 0.774134 1.465219 10 1 0 1.686394 1.140145 2.220497 11 1 0 -0.006370 1.168251 1.767544 12 6 0 0.971716 -0.773812 1.465330 13 1 0 1.684995 -1.140299 2.221109 14 1 0 -0.007484 -1.167109 1.767110 15 6 0 2.332711 -0.700677 -0.640292 16 6 0 2.332867 0.699995 -0.640565 17 1 0 2.919623 -1.245602 -1.379103 18 1 0 2.919843 1.244503 -1.379633 19 6 0 -1.460471 -1.139693 -0.251749 20 6 0 -1.460234 1.139858 -0.251748 21 8 0 -1.855934 2.238263 0.042818 22 8 0 -1.856402 -2.238013 0.042826 23 8 0 -2.074352 0.000148 0.286308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.983607 0.000000 3 C 2.253390 2.730520 0.000000 4 C 1.400504 2.253441 2.983632 0.000000 5 H 1.081657 3.680162 2.497064 2.217676 0.000000 6 H 2.217678 2.497202 3.680069 1.081657 2.676258 7 H 2.630187 3.809484 1.089733 3.708418 2.574053 8 H 3.708459 1.089734 3.809495 2.630301 4.437028 9 C 2.905485 2.549601 1.507910 3.257369 3.572969 10 H 3.937482 3.267286 2.109446 4.324084 4.481483 11 H 2.946971 3.318860 2.153340 3.457876 3.696532 12 C 3.257003 1.507909 2.549610 2.905319 4.111882 13 H 4.323901 2.109502 3.267752 3.937325 5.117327 14 H 3.456763 2.153296 3.318466 2.946204 4.461848 15 C 3.062753 1.392458 2.400723 2.723711 3.356933 16 C 2.723697 2.400737 1.392458 3.062673 2.742217 17 H 3.811754 2.159418 3.385618 3.322871 3.939926 18 H 3.322833 3.385615 2.159433 3.811565 2.976116 19 C 2.319505 2.890144 3.818137 1.479046 3.325576 20 C 1.479054 3.817950 2.890203 2.319507 2.226855 21 O 2.448702 4.853391 3.366607 3.502167 2.848043 22 O 3.502166 3.366587 4.853624 2.448697 4.482284 23 O 2.335288 3.729765 3.729959 2.335284 3.311352 6 7 8 9 10 6 H 0.000000 7 H 4.436847 0.000000 8 H 2.574350 4.879911 0.000000 9 C 4.112150 2.214128 3.529339 0.000000 10 H 5.117277 2.581107 4.217570 1.101947 0.000000 11 H 4.462864 2.491031 4.195711 1.097540 1.752542 12 C 3.572932 3.529314 2.214103 1.547946 2.178135 13 H 4.481491 4.218037 2.580870 2.178142 2.280444 14 H 3.696058 4.195205 2.491145 2.195360 2.897965 15 C 2.742188 3.389228 2.156773 2.908414 3.462726 16 C 3.356706 2.156788 3.389227 2.508161 2.966030 17 H 2.976112 4.285092 2.492043 3.995176 4.491076 18 H 3.939521 2.492089 4.285062 3.479543 3.806996 19 C 2.226855 4.499636 3.020212 3.539669 4.605694 20 C 3.325605 3.020309 4.499470 2.999854 4.001657 21 O 4.482316 3.113512 5.615713 3.487980 4.300725 22 O 2.848040 5.615931 3.113408 4.370124 5.357761 23 O 3.311373 4.132106 4.131869 3.357259 4.379941 11 12 13 14 15 11 H 0.000000 12 C 2.195358 0.000000 13 H 2.897558 1.101945 0.000000 14 H 2.335360 1.097537 1.752518 0.000000 15 C 3.842118 2.508247 2.966550 3.389640 0.000000 16 C 3.389732 2.908545 3.463466 3.841903 1.400673 17 H 4.928439 3.479616 3.807482 4.297997 1.089610 18 H 4.298053 3.995323 4.491933 4.928195 2.162192 19 C 3.393901 2.999627 4.001123 2.487512 3.838220 20 C 2.488387 3.539049 4.605063 3.392398 4.233789 21 O 2.745996 4.369409 5.357034 4.241050 5.162244 22 O 4.242630 3.487930 4.300162 2.745631 4.514280 23 O 2.799121 3.356730 4.379128 2.797714 4.557625 16 17 18 19 20 16 C 0.000000 17 H 2.162191 0.000000 18 H 1.089610 2.490105 0.000000 19 C 4.233798 4.524087 5.113087 0.000000 20 C 3.838264 5.113169 4.524173 2.279551 0.000000 21 O 4.514347 6.079895 5.081237 3.413758 1.204094 22 O 5.162256 5.081061 6.079788 1.204094 3.413756 23 O 4.557681 5.409739 5.409783 1.401996 1.401993 21 22 23 21 O 0.000000 22 O 4.476276 0.000000 23 O 2.261891 2.261890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.376324 0.700207 -1.108155 2 6 0 1.395940 -1.365381 0.114274 3 6 0 1.396368 1.365139 0.113809 4 6 0 -0.376478 -0.700296 -1.108097 5 1 0 -0.052704 1.338014 -1.919608 6 1 0 -0.052920 -1.338244 -1.919463 7 1 0 1.250811 2.439832 0.007202 8 1 0 1.250132 -2.440079 0.008047 9 6 0 1.007610 0.774135 1.445490 10 1 0 1.740152 1.140142 2.182855 11 1 0 0.036696 1.168277 1.771943 12 6 0 1.006962 -0.773810 1.445638 13 1 0 1.738724 -1.140301 2.183534 14 1 0 0.035524 -1.167083 1.771570 15 6 0 2.315421 -0.700733 -0.693029 16 6 0 2.315597 0.699940 -0.693326 17 1 0 2.883853 -1.245680 -1.446134 18 1 0 2.884110 1.244425 -1.446705 19 6 0 -1.466990 -1.139666 -0.210704 20 6 0 -1.466708 1.139885 -0.210742 21 8 0 -1.854973 2.238302 0.093513 22 8 0 -1.855531 -2.237974 0.093597 23 8 0 -2.067342 0.000195 0.342367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020399 0.8700748 0.6678148 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1450210911 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= 215 RedAO= T EigKep= 7.36D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000005 -0.009613 0.000012 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.678109323 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 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 0.001448983 0.003240193 0.000721429 2 6 -0.004516771 -0.001815592 -0.004691936 3 6 -0.004517479 0.001812670 -0.004695099 4 6 0.001444041 -0.003239707 0.000718626 5 1 -0.002871938 -0.000627152 0.000333103 6 1 -0.002870948 0.000627368 0.000333403 7 1 0.001929515 -0.001325700 0.000443849 8 1 0.001926122 0.001326219 0.000441420 9 6 -0.001480364 0.004305930 0.005375866 10 1 -0.001656627 -0.000383267 -0.001733430 11 1 0.003138940 0.000344095 0.000276369 12 6 -0.001485345 -0.004301607 0.005373946 13 1 -0.001652817 0.000385849 -0.001736119 14 1 0.003143347 -0.000348483 0.000287045 15 6 0.006680198 0.000691040 0.001638959 16 6 0.006677599 -0.000691403 0.001638540 17 1 -0.001942078 0.000863644 -0.000095124 18 1 -0.001941384 -0.000863285 -0.000094303 19 6 -0.007843902 -0.001611057 0.001398573 20 6 -0.007841494 0.001611976 0.001402197 21 8 0.003601743 -0.000606832 -0.003113169 22 8 0.003601329 0.000606272 -0.003113492 23 8 0.007029330 -0.000001173 -0.001110652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843902 RMS 0.002975950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005524170 RMS 0.001340103 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 --- -0.03075 0.00106 0.00215 0.00515 0.00923 Eigenvalues --- 0.01416 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03621 0.03865 0.03916 0.04118 0.04347 Eigenvalues --- 0.04694 0.04706 0.05175 0.05346 0.07033 Eigenvalues --- 0.07329 0.07617 0.07885 0.08388 0.09076 Eigenvalues --- 0.10575 0.10900 0.11848 0.11964 0.12763 Eigenvalues --- 0.12895 0.14982 0.17883 0.18306 0.22915 Eigenvalues --- 0.24129 0.26518 0.26800 0.27319 0.27727 Eigenvalues --- 0.28060 0.29037 0.29343 0.29415 0.31235 Eigenvalues --- 0.31854 0.32920 0.32969 0.33389 0.33424 Eigenvalues --- 0.34732 0.34902 0.35275 0.40133 0.41387 Eigenvalues --- 0.44536 0.80622 0.82204 Eigenvectors required to have negative eigenvalues: R5 R1 D15 D17 D62 1 -0.55089 -0.55088 0.14845 -0.14842 0.14050 D47 D63 D48 D40 D57 1 -0.14049 0.13573 -0.13573 0.13427 -0.13424 RFO step: Lambda0=6.013927742D-05 Lambda=-2.27749791D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01930350 RMS(Int)= 0.00037237 Iteration 2 RMS(Cart)= 0.00042945 RMS(Int)= 0.00013741 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25829 0.00241 0.00000 0.05972 0.05973 4.31802 R2 2.64657 0.00182 0.00000 -0.00504 -0.00499 2.64158 R3 2.04404 -0.00153 0.00000 -0.00292 -0.00292 2.04112 R4 2.79501 -0.00109 0.00000 0.00044 0.00045 2.79546 R5 4.25839 0.00241 0.00000 0.05996 0.05997 4.31835 R6 2.05930 -0.00161 0.00000 -0.00441 -0.00441 2.05489 R7 2.84954 0.00341 0.00000 0.01171 0.01165 2.86119 R8 2.63136 0.00250 0.00000 -0.00216 -0.00211 2.62925 R9 2.05930 -0.00161 0.00000 -0.00440 -0.00440 2.05489 R10 2.84954 0.00340 0.00000 0.01172 0.01167 2.86120 R11 2.63136 0.00250 0.00000 -0.00215 -0.00210 2.62926 R12 2.04404 -0.00153 0.00000 -0.00292 -0.00292 2.04112 R13 2.79499 -0.00109 0.00000 0.00042 0.00043 2.79542 R14 2.08238 -0.00239 0.00000 -0.00719 -0.00719 2.07519 R15 2.07405 -0.00260 0.00000 -0.00685 -0.00685 2.06720 R16 2.92519 0.00418 0.00000 0.01807 0.01793 2.94313 R17 2.08237 -0.00239 0.00000 -0.00718 -0.00718 2.07519 R18 2.07404 -0.00260 0.00000 -0.00684 -0.00684 2.06721 R19 2.64689 -0.00119 0.00000 0.00443 0.00453 2.65142 R20 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05534 R21 2.05906 -0.00141 0.00000 -0.00372 -0.00372 2.05534 R22 2.27541 -0.00250 0.00000 -0.00307 -0.00307 2.27233 R23 2.64939 -0.00012 0.00000 -0.00415 -0.00417 2.64522 R24 2.27541 -0.00250 0.00000 -0.00307 -0.00307 2.27233 R25 2.64938 -0.00011 0.00000 -0.00418 -0.00419 2.64519 A1 1.87040 -0.00008 0.00000 -0.00280 -0.00280 1.86760 A2 1.56825 0.00066 0.00000 0.01602 0.01598 1.58423 A3 1.73474 0.00051 0.00000 -0.00102 -0.00090 1.73383 A4 2.20151 -0.00041 0.00000 0.00449 0.00451 2.20602 A5 1.87252 0.00045 0.00000 0.00025 0.00001 1.87252 A6 2.09493 -0.00063 0.00000 -0.01217 -0.01208 2.08284 A7 1.70414 0.00015 0.00000 0.01184 0.01192 1.71606 A8 1.73175 0.00039 0.00000 -0.00076 -0.00071 1.73103 A9 1.63484 0.00110 0.00000 0.01631 0.01629 1.65113 A10 2.02467 -0.00013 0.00000 0.00230 0.00211 2.02678 A11 2.09737 -0.00026 0.00000 -0.00858 -0.00882 2.08855 A12 2.08860 -0.00028 0.00000 -0.00495 -0.00497 2.08363 A13 1.70407 0.00015 0.00000 0.01188 0.01196 1.71603 A14 1.73193 0.00039 0.00000 -0.00081 -0.00076 1.73116 A15 1.63487 0.00110 0.00000 0.01635 0.01633 1.65119 A16 2.02471 -0.00013 0.00000 0.00227 0.00209 2.02679 A17 2.09739 -0.00026 0.00000 -0.00860 -0.00884 2.08855 A18 2.08848 -0.00028 0.00000 -0.00491 -0.00493 2.08355 A19 1.87033 -0.00009 0.00000 -0.00282 -0.00283 1.86751 A20 2.20151 -0.00041 0.00000 0.00451 0.00453 2.20605 A21 1.87252 0.00045 0.00000 0.00027 0.00002 1.87255 A22 1.56834 0.00066 0.00000 0.01592 0.01588 1.58422 A23 1.73465 0.00051 0.00000 -0.00100 -0.00088 1.73377 A24 2.09494 -0.00063 0.00000 -0.01215 -0.01206 2.08287 A25 1.86437 -0.00015 0.00000 -0.00624 -0.00627 1.85811 A26 1.92836 0.00025 0.00000 0.00510 0.00507 1.93343 A27 1.97374 -0.00082 0.00000 -0.00379 -0.00379 1.96995 A28 1.84395 -0.00064 0.00000 -0.00427 -0.00425 1.83970 A29 1.90960 0.00060 0.00000 -0.00235 -0.00240 1.90720 A30 1.93769 0.00075 0.00000 0.01068 0.01067 1.94836 A31 1.97373 -0.00082 0.00000 -0.00378 -0.00379 1.96994 A32 1.86445 -0.00015 0.00000 -0.00628 -0.00631 1.85814 A33 1.92831 0.00025 0.00000 0.00512 0.00510 1.93341 A34 1.90961 0.00060 0.00000 -0.00235 -0.00239 1.90722 A35 1.93769 0.00075 0.00000 0.01069 0.01067 1.94837 A36 1.84392 -0.00064 0.00000 -0.00427 -0.00424 1.83967 A37 2.06863 0.00029 0.00000 0.00109 0.00099 2.06962 A38 2.10189 -0.00026 0.00000 -0.00410 -0.00453 2.09736 A39 2.09430 -0.00026 0.00000 -0.00545 -0.00591 2.08839 A40 2.06861 0.00029 0.00000 0.00109 0.00099 2.06961 A41 2.10192 -0.00026 0.00000 -0.00410 -0.00454 2.09737 A42 2.09430 -0.00026 0.00000 -0.00546 -0.00591 2.08839 A43 2.29457 -0.00382 0.00000 -0.01766 -0.01741 2.27716 A44 1.88973 -0.00172 0.00000 -0.00341 -0.00393 1.88580 A45 2.09870 0.00552 0.00000 0.02100 0.02125 2.11995 A46 2.29457 -0.00382 0.00000 -0.01768 -0.01743 2.27714 A47 1.88973 -0.00172 0.00000 -0.00341 -0.00392 1.88581 A48 2.09871 0.00552 0.00000 0.02101 0.02126 2.11997 A49 1.89846 0.00244 0.00000 0.00219 0.00140 1.89985 D1 3.13691 -0.00076 0.00000 -0.01065 -0.01050 3.12641 D2 -1.08618 -0.00077 0.00000 -0.00545 -0.00542 -1.09160 D3 1.02308 -0.00073 0.00000 -0.00691 -0.00684 1.01624 D4 0.90192 -0.00056 0.00000 -0.02106 -0.02099 0.88093 D5 2.96201 -0.00056 0.00000 -0.01585 -0.01591 2.94610 D6 -1.21191 -0.00053 0.00000 -0.01732 -0.01733 -1.22924 D7 -1.20040 -0.00009 0.00000 -0.01162 -0.01169 -1.21208 D8 0.85970 -0.00010 0.00000 -0.00642 -0.00660 0.85309 D9 2.96896 -0.00006 0.00000 -0.00788 -0.00803 2.96093 D10 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D11 -1.79483 -0.00061 0.00000 -0.02111 -0.02116 -1.81599 D12 1.84947 0.00073 0.00000 -0.00225 -0.00222 1.84725 D13 1.79510 0.00061 0.00000 0.02109 0.02114 1.81624 D14 0.00010 0.00000 0.00000 0.00006 0.00006 0.00016 D15 -2.63879 0.00134 0.00000 0.01892 0.01900 -2.61979 D16 -1.84926 -0.00072 0.00000 0.00212 0.00208 -1.84717 D17 2.63893 -0.00134 0.00000 -0.01891 -0.01899 2.61994 D18 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D19 1.21052 0.00006 0.00000 0.03769 0.03770 1.24822 D20 -1.91007 0.00064 0.00000 0.04192 0.04188 -1.86819 D21 -3.12846 0.00031 0.00000 0.03431 0.03429 -3.09417 D22 0.03413 0.00089 0.00000 0.03853 0.03847 0.07260 D23 -0.45305 -0.00088 0.00000 0.02214 0.02219 -0.43086 D24 2.70954 -0.00030 0.00000 0.02636 0.02637 2.73591 D25 -3.13717 0.00076 0.00000 0.01077 0.01062 -3.12655 D26 -0.90215 0.00056 0.00000 0.02115 0.02108 -0.88107 D27 1.20019 0.00009 0.00000 0.01172 0.01178 1.21197 D28 1.08599 0.00077 0.00000 0.00553 0.00551 1.09149 D29 -2.96218 0.00056 0.00000 0.01591 0.01597 -2.94621 D30 -0.85984 0.00010 0.00000 0.00648 0.00667 -0.85317 D31 -1.02336 0.00073 0.00000 0.00704 0.00697 -1.01639 D32 1.21166 0.00053 0.00000 0.01743 0.01744 1.22910 D33 -2.96919 0.00006 0.00000 0.00799 0.00814 -2.96105 D34 -1.16589 -0.00018 0.00000 -0.00481 -0.00477 -1.17065 D35 3.01554 -0.00034 0.00000 0.00460 0.00462 3.02016 D36 1.01813 0.00038 0.00000 0.01050 0.01055 1.02868 D37 -2.96780 -0.00053 0.00000 -0.01863 -0.01868 -2.98649 D38 1.21362 -0.00068 0.00000 -0.00923 -0.00929 1.20433 D39 -0.78378 0.00003 0.00000 -0.00332 -0.00337 -0.78715 D40 0.57281 0.00128 0.00000 0.01269 0.01269 0.58550 D41 -1.52895 0.00113 0.00000 0.02209 0.02208 -1.50687 D42 2.75683 0.00184 0.00000 0.02799 0.02801 2.78483 D43 1.19019 -0.00065 0.00000 -0.00698 -0.00702 1.18317 D44 -1.74671 0.00060 0.00000 0.04026 0.04026 -1.70645 D45 2.95356 0.00014 0.00000 0.01521 0.01504 2.96860 D46 0.01665 0.00139 0.00000 0.06245 0.06232 0.07897 D47 -0.60380 -0.00172 0.00000 -0.01489 -0.01491 -0.61870 D48 2.74248 -0.00046 0.00000 0.03235 0.03237 2.77485 D49 -3.01629 0.00034 0.00000 -0.00419 -0.00421 -3.02051 D50 -1.01887 -0.00037 0.00000 -0.01009 -0.01013 -1.02900 D51 1.16520 0.00019 0.00000 0.00520 0.00516 1.17035 D52 -1.21435 0.00068 0.00000 0.00964 0.00971 -1.20464 D53 0.78308 -0.00003 0.00000 0.00375 0.00379 0.78687 D54 2.96714 0.00053 0.00000 0.01903 0.01908 2.98622 D55 1.52809 -0.00113 0.00000 -0.02171 -0.02170 1.50640 D56 -2.75767 -0.00184 0.00000 -0.02760 -0.02761 -2.78528 D57 -0.57361 -0.00128 0.00000 -0.01232 -0.01233 -0.58593 D58 -1.19030 0.00066 0.00000 0.00700 0.00704 -1.18326 D59 1.74665 -0.00060 0.00000 -0.04028 -0.04028 1.70637 D60 -2.95360 -0.00014 0.00000 -0.01525 -0.01508 -2.96868 D61 -0.01666 -0.00140 0.00000 -0.06253 -0.06240 -0.07905 D62 0.60390 0.00172 0.00000 0.01488 0.01490 0.61880 D63 -2.74234 0.00046 0.00000 -0.03240 -0.03242 -2.77477 D64 3.12842 -0.00031 0.00000 -0.03425 -0.03423 3.09420 D65 -0.03421 -0.00089 0.00000 -0.03844 -0.03838 -0.07259 D66 -1.21066 -0.00006 0.00000 -0.03764 -0.03765 -1.24831 D67 1.90989 -0.00065 0.00000 -0.04183 -0.04180 1.86809 D68 0.45297 0.00088 0.00000 -0.02219 -0.02224 0.43073 D69 -2.70966 0.00030 0.00000 -0.02638 -0.02639 -2.73605 D70 0.00054 0.00000 0.00000 -0.00025 -0.00025 0.00028 D71 2.07636 -0.00030 0.00000 -0.01218 -0.01218 2.06418 D72 -2.17840 -0.00029 0.00000 -0.01258 -0.01259 -2.19099 D73 -2.07519 0.00030 0.00000 0.01163 0.01163 -2.06356 D74 0.00064 0.00000 0.00000 -0.00030 -0.00030 0.00034 D75 2.02906 0.00001 0.00000 -0.00069 -0.00071 2.02834 D76 2.17955 0.00029 0.00000 0.01203 0.01205 2.19160 D77 -2.02781 -0.00002 0.00000 0.00011 0.00012 -2.02769 D78 0.00061 0.00000 0.00000 -0.00029 -0.00029 0.00032 D79 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D80 -2.93775 0.00125 0.00000 0.04682 0.04683 -2.89092 D81 2.93794 -0.00125 0.00000 -0.04695 -0.04695 2.89098 D82 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D83 0.05606 0.00155 0.00000 0.06324 0.06326 0.11933 D84 -3.10378 0.00092 0.00000 0.05909 0.05905 -3.04473 D85 -0.05604 -0.00155 0.00000 -0.06327 -0.06330 -0.11933 D86 3.10377 -0.00092 0.00000 -0.05910 -0.05905 3.04472 Item Value Threshold Converged? Maximum Force 0.005524 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.080771 0.001800 NO RMS Displacement 0.019310 0.001200 NO Predicted change in Energy=-1.184859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.367321 0.698918 -1.133745 2 6 0 1.402458 -1.367271 0.147931 3 6 0 1.402768 1.367005 0.147529 4 6 0 -0.367519 -0.698945 -1.133687 5 1 0 -0.043747 1.339735 -1.940776 6 1 0 -0.044004 -1.339940 -1.940598 7 1 0 1.279526 2.441835 0.037996 8 1 0 1.278947 -2.442099 0.038679 9 6 0 0.975501 0.778821 1.475659 10 1 0 1.694652 1.141212 2.222261 11 1 0 0.007006 1.182377 1.785200 12 6 0 0.975109 -0.778614 1.475818 13 1 0 1.693823 -1.141231 2.222733 14 1 0 0.006314 -1.181628 1.785130 15 6 0 2.353437 -0.701889 -0.619357 16 6 0 2.353590 0.701181 -0.619585 17 1 0 2.918807 -1.240231 -1.376661 18 1 0 2.919052 1.239154 -1.377082 19 6 0 -1.476643 -1.138379 -0.259052 20 6 0 -1.476353 1.138710 -0.259139 21 8 0 -1.874988 2.243167 0.000076 22 8 0 -1.875571 -2.242704 0.000275 23 8 0 -2.051626 0.000271 0.317387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.007316 0.000000 3 C 2.284998 2.734276 0.000000 4 C 1.397863 2.285175 3.007254 0.000000 5 H 1.080114 3.712424 2.540505 2.216402 0.000000 6 H 2.216414 2.540660 3.712274 1.080113 2.679676 7 H 2.668865 3.812674 1.087403 3.734982 2.623207 8 H 3.735072 1.087403 3.812670 2.669059 4.468784 9 C 2.935736 2.559466 1.514083 3.285754 3.609089 10 H 3.963601 3.268135 2.107295 4.347540 4.515785 11 H 2.982297 3.335962 2.159678 3.492784 3.729643 12 C 3.285580 1.514076 2.559478 2.935730 4.147118 13 H 4.347460 2.107318 3.268399 3.963622 5.148704 14 H 3.492261 2.159653 3.335769 2.981983 4.499128 15 C 3.103124 1.391340 2.402542 2.769141 3.414801 16 C 2.769066 2.402546 1.391347 3.103077 2.810787 17 H 3.823342 2.154027 3.379232 3.339455 3.968775 18 H 3.339359 3.379227 2.154043 3.823220 3.017622 19 C 2.317616 2.916719 3.838393 1.479272 3.320006 20 C 1.479292 3.838386 2.916649 2.317612 2.218260 21 O 2.437891 4.878400 3.396041 3.494840 2.817187 22 O 3.494848 3.396125 4.878442 2.437886 4.467341 23 O 2.330402 3.718815 3.718824 2.330394 3.305306 6 7 8 9 10 6 H 0.000000 7 H 4.468600 0.000000 8 H 2.623450 4.883934 0.000000 9 C 4.147210 2.219216 3.539960 0.000000 10 H 5.148634 2.575842 4.216747 1.098144 0.000000 11 H 4.499584 2.501652 4.219596 1.093917 1.743808 12 C 3.609096 3.539956 2.219204 1.557435 2.181892 13 H 4.515845 4.216999 2.575747 2.181905 2.282443 14 H 3.729429 4.219364 2.501694 2.208723 2.904679 15 C 2.810784 3.386502 2.148458 2.912096 3.450480 16 C 3.414632 2.148465 3.386500 2.509025 2.950239 17 H 3.017650 4.271546 2.477259 3.998593 4.485762 18 H 3.968498 2.477283 4.271527 3.482446 3.803159 19 C 2.218260 4.527984 3.062940 3.563409 4.627154 20 C 3.320036 3.062890 4.527977 3.025001 4.026491 21 O 4.467368 3.160992 5.648054 3.528022 4.346809 22 O 2.817199 5.648094 3.161047 4.408513 5.397648 23 O 3.305330 4.139549 4.139513 3.333351 4.354870 11 12 13 14 15 11 H 0.000000 12 C 2.208716 0.000000 13 H 2.904469 1.098145 0.000000 14 H 2.364005 1.093919 1.743794 0.000000 15 C 3.852024 2.509070 2.950524 3.394215 0.000000 16 C 3.394259 2.912167 3.450876 3.851926 1.403070 17 H 4.934063 3.482483 3.803423 4.299182 1.087642 18 H 4.299217 3.998667 4.486211 4.933945 2.159100 19 C 3.430173 3.024945 4.026303 2.525808 3.871673 20 C 2.526180 3.563127 4.626861 3.429476 4.264371 21 O 2.802472 4.408178 5.397293 4.295921 5.190052 22 O 4.296654 3.528054 4.346624 2.802335 4.543409 23 O 2.791024 3.333129 4.354510 2.790389 4.557971 16 17 18 19 20 16 C 0.000000 17 H 2.159101 0.000000 18 H 1.087642 2.479385 0.000000 19 C 4.264346 4.536452 5.121014 0.000000 20 C 3.871669 5.121099 4.536461 2.277089 0.000000 21 O 4.543410 6.083580 5.087969 3.414774 1.202467 22 O 5.190038 5.087924 6.083491 1.202468 3.414767 23 O 4.557973 5.395725 5.395711 1.399790 1.399773 21 22 23 21 O 0.000000 22 O 4.485872 0.000000 23 O 2.272107 2.272112 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.409067 0.698916 -1.111959 2 6 0 1.408030 -1.367186 0.101851 3 6 0 1.408102 1.367090 0.101573 4 6 0 -0.409148 -0.698947 -1.111963 5 1 0 -0.116259 1.339797 -1.930605 6 1 0 -0.116291 -1.339878 -1.930550 7 1 0 1.280723 2.441915 -0.003173 8 1 0 1.280568 -2.442019 -0.002711 9 6 0 1.031354 0.778809 1.444865 10 1 0 1.778164 1.141225 2.163788 11 1 0 0.075210 1.182270 1.790788 12 6 0 1.031095 -0.778626 1.444961 13 1 0 1.777539 -1.141218 2.164178 14 1 0 0.074707 -1.181736 1.790626 15 6 0 2.329294 -0.701689 -0.700778 16 6 0 2.329324 0.701381 -0.700941 17 1 0 2.865698 -1.239949 -1.478923 18 1 0 2.865726 1.239436 -1.479230 19 6 0 -1.484408 -1.138514 -0.196080 20 6 0 -1.484307 1.138575 -0.196065 21 8 0 -1.872957 2.242987 0.078078 22 8 0 -1.873167 -2.242885 0.078076 23 8 0 -2.037300 0.000061 0.401723 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961524 0.8599541 0.6619120 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6608829995 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= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000026 -0.004582 -0.000041 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=274795118. 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) = -612.679296852 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 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 0.000131925 0.000581260 -0.000050879 2 6 -0.000499788 0.000073067 -0.000270684 3 6 -0.000497653 -0.000074070 -0.000270864 4 6 0.000133504 -0.000581331 -0.000050358 5 1 -0.000378958 -0.000056655 -0.000105101 6 1 -0.000379189 0.000056535 -0.000105512 7 1 0.000089916 0.000046019 0.000060809 8 1 0.000089153 -0.000045944 0.000059923 9 6 -0.000103974 0.000471390 0.000419033 10 1 -0.000052797 -0.000086599 -0.000068983 11 1 0.000279835 -0.000006002 -0.000014481 12 6 -0.000105976 -0.000472494 0.000419602 13 1 -0.000051782 0.000088520 -0.000070564 14 1 0.000283317 0.000006008 -0.000011637 15 6 0.000593021 0.000168837 0.000095335 16 6 0.000591083 -0.000168705 0.000095701 17 1 0.000032163 -0.000014876 -0.000023081 18 1 0.000032488 0.000015038 -0.000022705 19 6 -0.000119069 -0.000559090 0.000139735 20 6 -0.000115654 0.000559406 0.000139934 21 8 0.000102127 -0.000395095 -0.000266491 22 8 0.000102700 0.000395633 -0.000266855 23 8 -0.000156392 -0.000000850 0.000168124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000593021 RMS 0.000261652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455572 RMS 0.000127681 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00215 0.00515 0.00999 Eigenvalues --- 0.01415 0.01464 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03431 0.03474 Eigenvalues --- 0.03620 0.03895 0.03915 0.04116 0.04349 Eigenvalues --- 0.04686 0.04705 0.05173 0.05343 0.06883 Eigenvalues --- 0.07326 0.07616 0.07860 0.08387 0.09066 Eigenvalues --- 0.10574 0.10892 0.11824 0.11917 0.12758 Eigenvalues --- 0.12885 0.14977 0.17878 0.18304 0.22881 Eigenvalues --- 0.24107 0.26512 0.26799 0.27300 0.27727 Eigenvalues --- 0.28042 0.29029 0.29323 0.29414 0.31246 Eigenvalues --- 0.31855 0.32912 0.32969 0.33391 0.33424 Eigenvalues --- 0.34704 0.34902 0.35202 0.40130 0.41373 Eigenvalues --- 0.44502 0.80619 0.82175 Eigenvectors required to have negative eigenvalues: R1 R5 D15 D17 D62 1 -0.55344 -0.55342 0.14841 -0.14839 0.13958 D47 D40 D57 D48 D63 1 -0.13958 0.13318 -0.13313 -0.13111 0.13111 RFO step: Lambda0=8.604902642D-07 Lambda=-2.62909342D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304148 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.31802 0.00037 0.00000 0.00993 0.00993 4.32795 R2 2.64158 0.00045 0.00000 -0.00001 0.00000 2.64157 R3 2.04112 -0.00007 0.00000 -0.00001 -0.00001 2.04111 R4 2.79546 0.00002 0.00000 0.00026 0.00026 2.79571 R5 4.31835 0.00038 0.00000 0.00926 0.00926 4.32761 R6 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R7 2.86119 0.00023 0.00000 0.00084 0.00084 2.86203 R8 2.62925 0.00042 0.00000 -0.00001 -0.00001 2.62924 R9 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R10 2.86120 0.00023 0.00000 0.00081 0.00081 2.86202 R11 2.62926 0.00042 0.00000 -0.00005 -0.00005 2.62922 R12 2.04112 -0.00007 0.00000 0.00001 0.00001 2.04112 R13 2.79542 0.00002 0.00000 0.00034 0.00034 2.79576 R14 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R15 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R16 2.94313 0.00028 0.00000 0.00175 0.00175 2.94488 R17 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R18 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R19 2.65142 -0.00008 0.00000 0.00074 0.00074 2.65216 R20 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R21 2.05534 0.00004 0.00000 0.00014 0.00014 2.05548 R22 2.27233 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R23 2.64522 0.00026 0.00000 0.00082 0.00082 2.64604 R24 2.27233 -0.00045 0.00000 -0.00064 -0.00064 2.27169 R25 2.64519 0.00026 0.00000 0.00089 0.00089 2.64608 A1 1.86760 -0.00005 0.00000 -0.00069 -0.00069 1.86691 A2 1.58423 0.00014 0.00000 0.00344 0.00344 1.58767 A3 1.73383 0.00007 0.00000 -0.00080 -0.00080 1.73304 A4 2.20602 -0.00003 0.00000 0.00010 0.00010 2.20612 A5 1.87252 0.00000 0.00000 0.00006 0.00006 1.87259 A6 2.08284 -0.00005 0.00000 -0.00143 -0.00143 2.08141 A7 1.71606 -0.00001 0.00000 0.00076 0.00076 1.71682 A8 1.73103 0.00002 0.00000 -0.00017 -0.00017 1.73086 A9 1.65113 0.00020 0.00000 0.00278 0.00278 1.65391 A10 2.02678 -0.00003 0.00000 -0.00020 -0.00020 2.02659 A11 2.08855 0.00000 0.00000 -0.00045 -0.00046 2.08809 A12 2.08363 -0.00006 0.00000 -0.00083 -0.00083 2.08279 A13 1.71603 -0.00001 0.00000 0.00077 0.00077 1.71680 A14 1.73116 0.00002 0.00000 -0.00037 -0.00037 1.73079 A15 1.65119 0.00020 0.00000 0.00265 0.00265 1.65384 A16 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02661 A17 2.08855 0.00000 0.00000 -0.00044 -0.00045 2.08810 A18 2.08355 -0.00006 0.00000 -0.00071 -0.00071 2.08284 A19 1.86751 -0.00005 0.00000 -0.00053 -0.00053 1.86698 A20 2.20605 -0.00003 0.00000 0.00004 0.00004 2.20608 A21 1.87255 0.00000 0.00000 0.00001 0.00001 1.87255 A22 1.58422 0.00014 0.00000 0.00355 0.00355 1.58777 A23 1.73377 0.00007 0.00000 -0.00071 -0.00071 1.73306 A24 2.08287 -0.00005 0.00000 -0.00150 -0.00150 2.08137 A25 1.85811 0.00002 0.00000 -0.00043 -0.00043 1.85768 A26 1.93343 0.00000 0.00000 0.00066 0.00066 1.93409 A27 1.96995 -0.00004 0.00000 -0.00035 -0.00035 1.96960 A28 1.83970 -0.00002 0.00000 0.00015 0.00015 1.83984 A29 1.90720 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A30 1.94836 0.00004 0.00000 0.00089 0.00089 1.94925 A31 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A32 1.85814 0.00002 0.00000 -0.00048 -0.00048 1.85766 A33 1.93341 0.00000 0.00000 0.00069 0.00069 1.93409 A34 1.90722 -0.00001 0.00000 -0.00100 -0.00100 1.90622 A35 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A36 1.83967 -0.00002 0.00000 0.00019 0.00019 1.83986 A37 2.06962 -0.00001 0.00000 -0.00004 -0.00004 2.06958 A38 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A39 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A40 2.06961 -0.00001 0.00000 -0.00002 -0.00002 2.06959 A41 2.09737 0.00002 0.00000 0.00007 0.00007 2.09745 A42 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A43 2.27716 -0.00009 0.00000 -0.00051 -0.00052 2.27665 A44 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A45 2.11995 0.00009 0.00000 0.00054 0.00054 2.12049 A46 2.27714 -0.00009 0.00000 -0.00046 -0.00047 2.27667 A47 1.88581 0.00000 0.00000 0.00005 0.00005 1.88586 A48 2.11997 0.00009 0.00000 0.00050 0.00050 2.12047 A49 1.89985 0.00001 0.00000 -0.00067 -0.00067 1.89919 D1 3.12641 -0.00001 0.00000 -0.00056 -0.00055 3.12586 D2 -1.09160 -0.00005 0.00000 -0.00064 -0.00064 -1.09224 D3 1.01624 -0.00006 0.00000 -0.00082 -0.00082 1.01542 D4 0.88093 -0.00002 0.00000 -0.00187 -0.00187 0.87906 D5 2.94610 -0.00005 0.00000 -0.00195 -0.00196 2.94415 D6 -1.22924 -0.00006 0.00000 -0.00213 -0.00213 -1.23138 D7 -1.21208 0.00000 0.00000 -0.00100 -0.00100 -1.21309 D8 0.85309 -0.00004 0.00000 -0.00109 -0.00109 0.85200 D9 2.96093 -0.00005 0.00000 -0.00127 -0.00127 2.95966 D10 0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00001 D11 -1.81599 -0.00013 0.00000 -0.00443 -0.00444 -1.82043 D12 1.84725 0.00006 0.00000 -0.00111 -0.00111 1.84613 D13 1.81624 0.00013 0.00000 0.00398 0.00398 1.82022 D14 0.00016 0.00000 0.00000 -0.00035 -0.00035 -0.00019 D15 -2.61979 0.00019 0.00000 0.00297 0.00297 -2.61682 D16 -1.84717 -0.00006 0.00000 0.00105 0.00105 -1.84612 D17 2.61994 -0.00019 0.00000 -0.00328 -0.00328 2.61666 D18 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D19 1.24822 0.00013 0.00000 0.00730 0.00730 1.25552 D20 -1.86819 0.00003 0.00000 0.00315 0.00315 -1.86504 D21 -3.09417 0.00011 0.00000 0.00625 0.00625 -3.08792 D22 0.07260 0.00001 0.00000 0.00210 0.00210 0.07471 D23 -0.43086 -0.00006 0.00000 0.00407 0.00407 -0.42679 D24 2.73591 -0.00015 0.00000 -0.00008 -0.00008 2.73583 D25 -3.12655 0.00001 0.00000 0.00071 0.00071 -3.12584 D26 -0.88107 0.00002 0.00000 0.00205 0.00205 -0.87902 D27 1.21197 0.00001 0.00000 0.00114 0.00114 1.21311 D28 1.09149 0.00005 0.00000 0.00076 0.00076 1.09226 D29 -2.94621 0.00005 0.00000 0.00210 0.00210 -2.94411 D30 -0.85317 0.00004 0.00000 0.00119 0.00119 -0.85198 D31 -1.01639 0.00006 0.00000 0.00099 0.00099 -1.01539 D32 1.22910 0.00007 0.00000 0.00233 0.00233 1.23143 D33 -2.96105 0.00005 0.00000 0.00142 0.00142 -2.95963 D34 -1.17065 -0.00006 0.00000 -0.00079 -0.00079 -1.17145 D35 3.02016 -0.00004 0.00000 0.00095 0.00095 3.02111 D36 1.02868 -0.00003 0.00000 0.00065 0.00065 1.02933 D37 -2.98649 -0.00004 0.00000 -0.00152 -0.00152 -2.98800 D38 1.20433 -0.00003 0.00000 0.00023 0.00022 1.20456 D39 -0.78715 -0.00001 0.00000 -0.00007 -0.00007 -0.78723 D40 0.58550 0.00018 0.00000 0.00216 0.00216 0.58766 D41 -1.50687 0.00019 0.00000 0.00390 0.00390 -1.50297 D42 2.78483 0.00021 0.00000 0.00360 0.00360 2.78843 D43 1.18317 -0.00007 0.00000 -0.00091 -0.00091 1.18226 D44 -1.70645 -0.00001 0.00000 -0.00003 -0.00003 -1.70649 D45 2.96860 0.00004 0.00000 0.00155 0.00155 2.97015 D46 0.07897 0.00009 0.00000 0.00243 0.00243 0.08140 D47 -0.61870 -0.00020 0.00000 -0.00220 -0.00220 -0.62090 D48 2.77485 -0.00015 0.00000 -0.00132 -0.00132 2.77354 D49 -3.02051 0.00004 0.00000 -0.00057 -0.00057 -3.02108 D50 -1.02900 0.00003 0.00000 -0.00031 -0.00031 -1.02931 D51 1.17035 0.00006 0.00000 0.00113 0.00113 1.17148 D52 -1.20464 0.00003 0.00000 0.00005 0.00005 -1.20459 D53 0.78687 0.00001 0.00000 0.00032 0.00032 0.78718 D54 2.98622 0.00004 0.00000 0.00175 0.00175 2.98797 D55 1.50640 -0.00019 0.00000 -0.00328 -0.00328 1.50312 D56 -2.78528 -0.00021 0.00000 -0.00301 -0.00301 -2.78830 D57 -0.58593 -0.00018 0.00000 -0.00158 -0.00158 -0.58751 D58 -1.18326 0.00007 0.00000 0.00101 0.00101 -1.18225 D59 1.70637 0.00002 0.00000 0.00017 0.00017 1.70654 D60 -2.96868 -0.00004 0.00000 -0.00139 -0.00139 -2.97006 D61 -0.07905 -0.00009 0.00000 -0.00223 -0.00223 -0.08128 D62 0.61880 0.00020 0.00000 0.00200 0.00200 0.62080 D63 -2.77477 0.00015 0.00000 0.00116 0.00116 -2.77361 D64 3.09420 -0.00011 0.00000 -0.00632 -0.00632 3.08788 D65 -0.07259 -0.00001 0.00000 -0.00217 -0.00217 -0.07476 D66 -1.24831 -0.00013 0.00000 -0.00717 -0.00717 -1.25548 D67 1.86809 -0.00004 0.00000 -0.00302 -0.00302 1.86507 D68 0.43073 0.00006 0.00000 -0.00378 -0.00378 0.42695 D69 -2.73605 0.00015 0.00000 0.00037 0.00037 -2.73568 D70 0.00028 0.00000 0.00000 -0.00037 -0.00037 -0.00009 D71 2.06418 0.00000 0.00000 -0.00185 -0.00185 2.06234 D72 -2.19099 -0.00001 0.00000 -0.00172 -0.00172 -2.19271 D73 -2.06356 0.00000 0.00000 0.00104 0.00104 -2.06252 D74 0.00034 0.00000 0.00000 -0.00044 -0.00044 -0.00010 D75 2.02834 -0.00001 0.00000 -0.00031 -0.00031 2.02804 D76 2.19160 0.00001 0.00000 0.00095 0.00095 2.19255 D77 -2.02769 0.00001 0.00000 -0.00053 -0.00053 -2.02821 D78 0.00032 0.00000 0.00000 -0.00040 -0.00040 -0.00008 D79 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D80 -2.89092 0.00005 0.00000 0.00080 0.00080 -2.89011 D81 2.89098 -0.00005 0.00000 -0.00081 -0.00081 2.89017 D82 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D83 0.11933 0.00002 0.00000 0.00348 0.00348 0.12280 D84 -3.04473 0.00010 0.00000 0.00716 0.00716 -3.03757 D85 -0.11933 -0.00002 0.00000 -0.00345 -0.00345 -0.12278 D86 3.04472 -0.00010 0.00000 -0.00714 -0.00714 3.03758 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.014161 0.001800 NO RMS Displacement 0.003042 0.001200 NO Predicted change in Energy=-1.272577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370845 0.698888 -1.135739 2 6 0 1.403893 -1.367412 0.147950 3 6 0 1.404362 1.367167 0.147734 4 6 0 -0.371005 -0.698973 -1.135550 5 1 0 -0.051045 1.339723 -1.944256 6 1 0 -0.051497 -1.340069 -1.943980 7 1 0 1.282646 2.442285 0.038599 8 1 0 1.281904 -2.442524 0.039063 9 6 0 0.976445 0.779243 1.476261 10 1 0 1.696418 1.140624 2.222257 11 1 0 0.008901 1.183425 1.786462 12 6 0 0.976241 -0.779119 1.476408 13 1 0 1.696190 -1.140553 2.222399 14 1 0 0.008612 -1.182978 1.786764 15 6 0 2.356718 -0.702075 -0.617070 16 6 0 2.356935 0.701388 -0.617197 17 1 0 2.923331 -1.240199 -1.373703 18 1 0 2.923705 1.239199 -1.373934 19 6 0 -1.478802 -1.138421 -0.258936 20 6 0 -1.478487 1.138863 -0.259236 21 8 0 -1.879765 2.242995 -0.004327 22 8 0 -1.880369 -2.242388 -0.003768 23 8 0 -2.051265 0.000364 0.320793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011171 0.000000 3 C 2.290253 2.734579 0.000000 4 C 1.397861 2.290075 3.011258 0.000000 5 H 1.080111 3.717896 2.548605 2.216452 0.000000 6 H 2.216435 2.548545 3.718053 1.080115 2.679792 7 H 2.674422 3.813194 1.087476 3.739075 2.631746 8 H 3.739013 1.087476 3.813208 2.674284 4.473891 9 C 2.940101 2.560322 1.514514 3.289726 3.615220 10 H 3.967978 3.267807 2.107193 4.351232 4.522510 11 H 2.986343 3.337289 2.160209 3.496556 3.734472 12 C 3.289751 1.514521 2.560313 2.940037 4.152800 13 H 4.351238 2.107188 3.267730 3.967885 5.154184 14 H 3.496632 2.160216 3.337331 2.986350 4.504230 15 C 3.109874 1.391333 2.402846 2.776563 3.424571 16 C 2.776631 2.402847 1.391322 3.109880 2.822574 17 H 3.829919 2.154137 3.379407 3.346982 3.978497 18 H 3.347048 3.379406 2.154125 3.829941 3.030596 19 C 2.317770 2.920261 3.841352 1.479453 3.319637 20 C 1.479427 3.841266 2.920371 2.317775 2.217482 21 O 2.437458 4.882688 3.402306 3.494453 2.814861 22 O 3.494442 3.402201 4.882755 2.437466 4.465807 23 O 2.330930 3.720054 3.720142 2.330940 3.305331 6 7 8 9 10 6 H 0.000000 7 H 4.474009 0.000000 8 H 2.631696 4.884809 0.000000 9 C 4.152854 2.219536 3.540993 0.000000 10 H 5.154277 2.575634 4.216291 1.097938 0.000000 11 H 4.504206 2.502435 4.221547 1.093494 1.743406 12 C 3.615241 3.540991 2.219529 1.558362 2.181824 13 H 4.522492 4.216246 2.575601 2.181828 2.281177 14 H 3.734533 4.221585 2.502437 2.209848 2.904733 15 C 2.822628 3.386817 2.148232 2.912301 3.448669 16 C 3.424682 2.148229 3.386820 2.508861 2.948171 17 H 3.030642 4.271665 2.477049 3.998851 4.483811 18 H 3.978618 2.477042 4.271669 3.482384 3.801124 19 C 2.217484 4.531619 3.067734 3.566032 4.629513 20 C 3.319603 3.067812 4.531565 3.027866 4.029620 21 O 4.465778 3.168975 5.652622 3.534494 4.354536 22 O 2.814848 5.652664 3.168890 4.413856 5.403088 23 O 3.305303 4.142170 4.142112 3.332985 4.354410 11 12 13 14 15 11 H 0.000000 12 C 2.209855 0.000000 13 H 2.904799 1.097936 0.000000 14 H 2.366404 1.093494 1.743416 0.000000 15 C 3.852834 2.508845 2.948075 3.394597 0.000000 16 C 3.394585 2.912284 3.448570 3.852854 1.403463 17 H 4.935028 3.482368 3.801020 4.299699 1.087713 18 H 4.299686 3.998834 4.483707 4.935051 2.159366 19 C 3.433349 3.027830 4.029592 2.529679 3.876839 20 C 2.529663 3.566063 4.629560 3.433442 4.269180 21 O 2.810102 4.413901 5.403162 4.302473 5.195833 22 O 4.302379 3.534445 4.354496 2.810089 4.549902 23 O 2.791434 3.332991 4.354448 2.791498 4.561066 16 17 18 19 20 16 C 0.000000 17 H 2.159366 0.000000 18 H 1.087713 2.479398 0.000000 19 C 4.269207 4.542228 5.126243 0.000000 20 C 3.876852 5.126204 4.542237 2.277283 0.000000 21 O 4.549922 6.089135 5.094777 3.414611 1.202128 22 O 5.195850 5.094765 6.089165 1.202127 3.414620 23 O 4.561084 5.399714 5.399735 1.400225 1.400246 21 22 23 21 O 0.000000 22 O 4.485383 0.000000 23 O 2.272556 2.272549 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.413535 0.698930 -1.112977 2 6 0 1.410333 -1.367291 0.100031 3 6 0 1.410453 1.367288 0.100130 4 6 0 -0.413512 -0.698931 -1.112952 5 1 0 -0.125697 1.339901 -1.933310 6 1 0 -0.125804 -1.339892 -1.933344 7 1 0 1.284426 2.442402 -0.004028 8 1 0 1.284311 -2.442407 -0.004132 9 6 0 1.034923 0.779153 1.444313 10 1 0 1.783491 1.140540 2.161608 11 1 0 0.080208 1.183174 1.792186 12 6 0 1.034919 -0.779209 1.444277 13 1 0 1.783553 -1.140637 2.161481 14 1 0 0.080226 -1.183230 1.792210 15 6 0 2.332410 -0.701742 -0.701608 16 6 0 2.332447 0.701721 -0.701572 17 1 0 2.869048 -1.239704 -1.479898 18 1 0 2.869104 1.239695 -1.479842 19 6 0 -1.486105 -1.138624 -0.193715 20 6 0 -1.486085 1.138659 -0.193749 21 8 0 -1.877218 2.242710 0.076803 22 8 0 -1.877241 -2.242673 0.076837 23 8 0 -2.035585 0.000018 0.408111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958429 0.8577795 0.6606975 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1959676287 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000542 -0.000016 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310678 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 0.000001238 0.000051280 0.000024033 2 6 -0.000019415 -0.000013663 0.000017969 3 6 -0.000025022 0.000014046 0.000016063 4 6 -0.000005573 -0.000051752 0.000023057 5 1 -0.000054053 -0.000021288 -0.000027307 6 1 -0.000051084 0.000021150 -0.000024229 7 1 -0.000006712 -0.000008632 0.000007959 8 1 -0.000008239 0.000009014 0.000006468 9 6 0.000039738 0.000012466 0.000010296 10 1 -0.000000322 -0.000007080 0.000002418 11 1 -0.000016424 0.000006438 0.000003779 12 6 0.000037214 -0.000012447 0.000008322 13 1 -0.000001027 0.000007373 0.000002944 14 1 -0.000015829 -0.000006672 0.000004474 15 6 0.000063998 0.000033328 -0.000030033 16 6 0.000067932 -0.000033984 -0.000028939 17 1 0.000006870 0.000000269 0.000014636 18 1 0.000007120 -0.000000318 0.000015052 19 6 -0.000026139 0.000060402 -0.000060306 20 6 -0.000030635 -0.000060602 -0.000056236 21 8 0.000017096 0.000002728 0.000034777 22 8 0.000016224 -0.000003601 0.000035402 23 8 0.000003043 0.000001547 -0.000000601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067932 RMS 0.000027666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068716 RMS 0.000015330 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03072 0.00106 0.00215 0.00515 0.01161 Eigenvalues --- 0.01415 0.01464 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02357 0.02826 0.03389 0.03474 Eigenvalues --- 0.03620 0.03914 0.03915 0.04116 0.04346 Eigenvalues --- 0.04613 0.04705 0.05173 0.05331 0.06647 Eigenvalues --- 0.07326 0.07616 0.07845 0.08386 0.09053 Eigenvalues --- 0.10574 0.10892 0.11823 0.11916 0.12752 Eigenvalues --- 0.12885 0.14977 0.17878 0.18301 0.22873 Eigenvalues --- 0.24105 0.26504 0.26799 0.27309 0.27727 Eigenvalues --- 0.28054 0.29029 0.29335 0.29414 0.31240 Eigenvalues --- 0.31852 0.32910 0.32969 0.33389 0.33424 Eigenvalues --- 0.34712 0.34902 0.35213 0.40129 0.41313 Eigenvalues --- 0.44505 0.80618 0.82193 Eigenvectors required to have negative eigenvalues: R1 R5 D17 D15 D47 1 -0.55750 -0.55743 -0.14617 0.14610 -0.13833 D62 D40 D57 D48 D63 1 0.13825 0.13189 -0.13188 -0.12978 0.12975 RFO step: Lambda0=7.916049696D-09 Lambda=-5.12263708D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038646 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32795 0.00007 0.00000 0.00048 0.00048 4.32843 R2 2.64157 0.00001 0.00000 0.00005 0.00005 2.64162 R3 2.04111 -0.00001 0.00000 0.00002 0.00002 2.04114 R4 2.79571 -0.00002 0.00000 0.00001 0.00001 2.79572 R5 4.32761 0.00007 0.00000 0.00107 0.00107 4.32868 R6 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R7 2.86203 0.00000 0.00000 0.00001 0.00001 2.86204 R8 2.62924 0.00006 0.00000 0.00010 0.00010 2.62934 R9 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R10 2.86202 0.00000 0.00000 0.00003 0.00003 2.86205 R11 2.62922 0.00007 0.00000 0.00014 0.00014 2.62936 R12 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R13 2.79576 -0.00002 0.00000 -0.00008 -0.00008 2.79568 R14 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R15 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R16 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R17 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R18 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R19 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R20 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R21 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R22 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R23 2.64604 -0.00002 0.00000 -0.00009 -0.00009 2.64596 R24 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R25 2.64608 -0.00002 0.00000 -0.00016 -0.00016 2.64592 A1 1.86691 -0.00001 0.00000 -0.00001 -0.00001 1.86690 A2 1.58767 0.00002 0.00000 0.00085 0.00085 1.58852 A3 1.73304 0.00000 0.00000 0.00000 0.00000 1.73304 A4 2.20612 0.00000 0.00000 -0.00024 -0.00024 2.20588 A5 1.87259 -0.00001 0.00000 -0.00008 -0.00008 1.87250 A6 2.08141 0.00000 0.00000 -0.00015 -0.00015 2.08126 A7 1.71682 -0.00001 0.00000 -0.00007 -0.00007 1.71675 A8 1.73086 -0.00001 0.00000 -0.00012 -0.00012 1.73074 A9 1.65391 0.00003 0.00000 0.00033 0.00033 1.65425 A10 2.02659 -0.00001 0.00000 -0.00004 -0.00004 2.02654 A11 2.08809 0.00000 0.00000 0.00005 0.00005 2.08814 A12 2.08279 0.00000 0.00000 -0.00008 -0.00008 2.08272 A13 1.71680 0.00000 0.00000 -0.00003 -0.00003 1.71677 A14 1.73079 -0.00001 0.00000 -0.00001 -0.00001 1.73078 A15 1.65384 0.00003 0.00000 0.00044 0.00044 1.65428 A16 2.02661 -0.00001 0.00000 -0.00008 -0.00008 2.02653 A17 2.08810 0.00000 0.00000 0.00003 0.00003 2.08813 A18 2.08284 0.00000 0.00000 -0.00013 -0.00013 2.08271 A19 1.86698 0.00000 0.00000 -0.00012 -0.00012 1.86686 A20 2.20608 0.00000 0.00000 -0.00017 -0.00017 2.20591 A21 1.87255 -0.00001 0.00000 -0.00003 -0.00003 1.87253 A22 1.58777 0.00002 0.00000 0.00065 0.00065 1.58842 A23 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A24 2.08137 0.00000 0.00000 -0.00009 -0.00009 2.08128 A25 1.85768 0.00001 0.00000 0.00003 0.00003 1.85771 A26 1.93409 0.00000 0.00000 0.00000 0.00000 1.93410 A27 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96958 A28 1.83984 0.00000 0.00000 0.00002 0.00002 1.83987 A29 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A30 1.94925 0.00000 0.00000 0.00002 0.00002 1.94927 A31 1.96960 0.00000 0.00000 -0.00003 -0.00003 1.96957 A32 1.85766 0.00001 0.00000 0.00004 0.00004 1.85770 A33 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A34 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A35 1.94924 0.00000 0.00000 0.00004 0.00004 1.94927 A36 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A37 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A38 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A39 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A40 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A41 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A42 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A43 2.27665 0.00000 0.00000 -0.00003 -0.00003 2.27662 A44 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A45 2.12049 -0.00001 0.00000 -0.00006 -0.00006 2.12043 A46 2.27667 0.00000 0.00000 -0.00008 -0.00008 2.27660 A47 1.88586 0.00001 0.00000 0.00009 0.00009 1.88594 A48 2.12047 -0.00001 0.00000 -0.00002 -0.00002 2.12045 A49 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 D1 3.12586 0.00001 0.00000 0.00005 0.00005 3.12591 D2 -1.09224 0.00000 0.00000 -0.00004 -0.00004 -1.09228 D3 1.01542 0.00000 0.00000 -0.00007 -0.00007 1.01535 D4 0.87906 0.00001 0.00000 -0.00003 -0.00003 0.87903 D5 2.94415 -0.00001 0.00000 -0.00012 -0.00012 2.94403 D6 -1.23138 0.00000 0.00000 -0.00015 -0.00015 -1.23153 D7 -1.21309 0.00000 0.00000 -0.00004 -0.00004 -1.21313 D8 0.85200 -0.00001 0.00000 -0.00013 -0.00013 0.85187 D9 2.95966 -0.00001 0.00000 -0.00016 -0.00016 2.95950 D10 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D11 -1.82043 -0.00002 0.00000 -0.00072 -0.00072 -1.82114 D12 1.84613 0.00000 0.00000 -0.00013 -0.00013 1.84601 D13 1.82022 0.00002 0.00000 0.00096 0.00096 1.82118 D14 -0.00019 0.00000 0.00000 0.00029 0.00029 0.00009 D15 -2.61682 0.00002 0.00000 0.00088 0.00088 -2.61594 D16 -1.84612 0.00000 0.00000 0.00000 0.00000 -1.84612 D17 2.61666 -0.00002 0.00000 -0.00068 -0.00068 2.61597 D18 0.00003 0.00000 0.00000 -0.00009 -0.00009 -0.00006 D19 1.25552 -0.00001 0.00000 -0.00042 -0.00042 1.25510 D20 -1.86504 0.00001 0.00000 0.00009 0.00009 -1.86495 D21 -3.08792 -0.00001 0.00000 -0.00046 -0.00046 -3.08838 D22 0.07471 0.00000 0.00000 0.00005 0.00005 0.07475 D23 -0.42679 -0.00003 0.00000 -0.00138 -0.00138 -0.42817 D24 2.73583 -0.00002 0.00000 -0.00087 -0.00087 2.73496 D25 -3.12584 -0.00001 0.00000 0.00002 0.00002 -3.12582 D26 -0.87902 -0.00001 0.00000 0.00006 0.00006 -0.87896 D27 1.21311 0.00000 0.00000 0.00010 0.00010 1.21321 D28 1.09226 0.00000 0.00000 0.00011 0.00011 1.09237 D29 -2.94411 0.00001 0.00000 0.00016 0.00016 -2.94396 D30 -0.85198 0.00001 0.00000 0.00019 0.00019 -0.85179 D31 -1.01539 0.00000 0.00000 0.00014 0.00014 -1.01526 D32 1.23143 0.00000 0.00000 0.00018 0.00018 1.23160 D33 -2.95963 0.00001 0.00000 0.00021 0.00021 -2.95942 D34 -1.17145 -0.00001 0.00000 -0.00008 -0.00008 -1.17152 D35 3.02111 -0.00001 0.00000 -0.00001 -0.00001 3.02111 D36 1.02933 -0.00001 0.00000 -0.00004 -0.00004 1.02929 D37 -2.98800 0.00000 0.00000 0.00008 0.00008 -2.98792 D38 1.20456 0.00000 0.00000 0.00015 0.00015 1.20471 D39 -0.78723 0.00000 0.00000 0.00011 0.00011 -0.78711 D40 0.58766 0.00002 0.00000 0.00022 0.00022 0.58788 D41 -1.50297 0.00002 0.00000 0.00029 0.00029 -1.50267 D42 2.78843 0.00002 0.00000 0.00026 0.00026 2.78869 D43 1.18226 -0.00001 0.00000 -0.00016 -0.00016 1.18210 D44 -1.70649 -0.00001 0.00000 -0.00050 -0.00050 -1.70699 D45 2.97015 0.00000 0.00000 -0.00003 -0.00003 2.97012 D46 0.08140 0.00000 0.00000 -0.00037 -0.00037 0.08103 D47 -0.62090 -0.00002 0.00000 -0.00021 -0.00021 -0.62111 D48 2.77354 -0.00002 0.00000 -0.00055 -0.00055 2.77299 D49 -3.02108 0.00001 0.00000 0.00010 0.00010 -3.02098 D50 -1.02931 0.00001 0.00000 0.00015 0.00015 -1.02916 D51 1.17148 0.00001 0.00000 0.00016 0.00016 1.17164 D52 -1.20459 0.00000 0.00000 0.00004 0.00004 -1.20455 D53 0.78718 0.00000 0.00000 0.00009 0.00009 0.78727 D54 2.98797 0.00000 0.00000 0.00010 0.00010 2.98807 D55 1.50312 -0.00002 0.00000 -0.00038 -0.00038 1.50274 D56 -2.78830 -0.00002 0.00000 -0.00033 -0.00033 -2.78863 D57 -0.58751 -0.00002 0.00000 -0.00032 -0.00032 -0.58783 D58 -1.18225 0.00001 0.00000 0.00014 0.00014 -1.18211 D59 1.70654 0.00001 0.00000 0.00041 0.00041 1.70694 D60 -2.97006 0.00000 0.00000 -0.00010 -0.00010 -2.97016 D61 -0.08128 0.00000 0.00000 0.00017 0.00017 -0.08112 D62 0.62080 0.00002 0.00000 0.00036 0.00036 0.62116 D63 -2.77361 0.00002 0.00000 0.00063 0.00063 -2.77298 D64 3.08788 0.00001 0.00000 0.00059 0.00059 3.08846 D65 -0.07476 0.00000 0.00000 0.00010 0.00010 -0.07465 D66 -1.25548 0.00001 0.00000 0.00044 0.00044 -1.25504 D67 1.86507 -0.00001 0.00000 -0.00004 -0.00004 1.86502 D68 0.42695 0.00003 0.00000 0.00116 0.00116 0.42812 D69 -2.73568 0.00002 0.00000 0.00068 0.00068 -2.73500 D70 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D71 2.06234 0.00001 0.00000 0.00003 0.00003 2.06236 D72 -2.19271 0.00000 0.00000 0.00002 0.00002 -2.19269 D73 -2.06252 -0.00001 0.00000 0.00005 0.00005 -2.06247 D74 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00006 D75 2.02804 0.00000 0.00000 0.00003 0.00003 2.02806 D76 2.19255 0.00000 0.00000 0.00004 0.00004 2.19259 D77 -2.02821 0.00000 0.00000 0.00003 0.00003 -2.02818 D78 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D79 0.00004 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D80 -2.89011 0.00000 0.00000 -0.00036 -0.00036 -2.89047 D81 2.89017 0.00000 0.00000 0.00024 0.00024 2.89040 D82 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D83 0.12280 0.00001 0.00000 -0.00008 -0.00008 0.12273 D84 -3.03757 -0.00001 0.00000 -0.00051 -0.00051 -3.03808 D85 -0.12278 -0.00001 0.00000 0.00002 0.00002 -0.12276 D86 3.03758 0.00001 0.00000 0.00047 0.00047 3.03805 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002020 0.001800 NO RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-2.521739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371152 0.698933 -1.135915 2 6 0 1.404091 -1.367438 0.147908 3 6 0 1.404383 1.367114 0.147613 4 6 0 -0.371400 -0.698954 -1.135758 5 1 0 -0.052114 1.339564 -1.944908 6 1 0 -0.052523 -1.339903 -1.944558 7 1 0 1.282684 2.442224 0.038550 8 1 0 1.282082 -2.442531 0.039023 9 6 0 0.976456 0.779217 1.476169 10 1 0 1.696409 1.140584 2.222176 11 1 0 0.008864 1.183391 1.786354 12 6 0 0.976325 -0.779174 1.476346 13 1 0 1.696267 -1.140491 2.222392 14 1 0 0.008685 -1.183124 1.786676 15 6 0 2.357166 -0.702080 -0.616882 16 6 0 2.357341 0.701377 -0.617011 17 1 0 2.924230 -1.240247 -1.373123 18 1 0 2.924550 1.239262 -1.373345 19 6 0 -1.479041 -1.138298 -0.258963 20 6 0 -1.478710 1.138843 -0.259268 21 8 0 -1.879640 2.243028 -0.003964 22 8 0 -1.880297 -2.242288 -0.003326 23 8 0 -2.051436 0.000444 0.320807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011573 0.000000 3 C 2.290509 2.734552 0.000000 4 C 1.397887 2.290641 3.011491 0.000000 5 H 1.080122 3.718639 2.549664 2.216354 0.000000 6 H 2.216367 2.549685 3.718561 1.080119 2.679468 7 H 2.674622 3.813165 1.087459 3.739250 2.632803 8 H 3.739312 1.087459 3.813153 2.674728 4.474405 9 C 2.940318 2.560327 1.514531 3.289964 3.616036 10 H 3.968203 3.267753 2.107227 4.351488 4.523441 11 H 2.986430 3.337348 2.160254 3.496650 3.735027 12 C 3.290046 1.514525 2.560335 2.940389 4.153520 13 H 4.351542 2.107215 3.267718 3.968295 5.154988 14 H 3.496849 2.160252 3.337396 2.986553 4.504706 15 C 3.110618 1.391387 2.402875 2.777465 3.425871 16 C 2.777398 2.402870 1.391397 3.110635 2.824193 17 H 3.830957 2.154191 3.379483 3.348211 3.980074 18 H 3.348131 3.379481 2.154198 3.830981 3.032701 19 C 2.317731 2.920701 3.841422 1.479412 3.319387 20 C 1.479431 3.841585 2.920596 2.317729 2.217397 21 O 2.437432 4.882767 3.402206 3.494424 2.814847 22 O 3.494432 3.402269 4.882590 2.437427 4.465609 23 O 2.330940 3.720438 3.720278 2.330935 3.305147 6 7 8 9 10 6 H 0.000000 7 H 4.474369 0.000000 8 H 2.632784 4.884755 0.000000 9 C 4.153413 2.219486 3.540968 0.000000 10 H 5.154925 2.575589 4.216223 1.097927 0.000000 11 H 4.504497 2.502419 4.221559 1.093529 1.743439 12 C 3.616011 3.540978 2.219491 1.558391 2.181801 13 H 4.523439 4.216167 2.575647 2.181801 2.281075 14 H 3.735028 4.221631 2.502386 2.209928 2.904771 15 C 2.824206 3.386849 2.148298 2.912295 3.448515 16 C 3.425879 2.148301 3.386845 2.508846 2.948003 17 H 3.032743 4.271778 2.477155 3.998815 4.483534 18 H 3.980118 2.477153 4.271777 3.482304 3.800768 19 C 2.217392 4.531642 3.068162 3.566092 4.629561 20 C 3.319397 3.068028 4.531797 3.028021 4.029757 21 O 4.465608 3.168876 5.652679 3.534235 4.354216 22 O 2.814860 5.652509 3.168995 4.413551 5.402731 23 O 3.305157 4.142260 4.142447 3.333089 4.354476 11 12 13 14 15 11 H 0.000000 12 C 2.209921 0.000000 13 H 2.904804 1.097930 0.000000 14 H 2.366516 1.093530 1.743445 0.000000 15 C 3.852929 2.508838 2.947959 3.394680 0.000000 16 C 3.394680 2.912282 3.448435 3.852953 1.403457 17 H 4.935148 3.482298 3.800733 4.299767 1.087698 18 H 4.299773 3.998801 4.483439 4.935176 2.159391 19 C 3.433281 3.028051 4.029852 2.529817 3.877483 20 C 2.529709 3.566279 4.629738 3.433622 4.269757 21 O 2.809717 4.413792 5.402959 4.302403 5.196137 22 O 4.301995 3.534179 4.354261 2.809659 4.550250 23 O 2.791420 3.333229 4.354657 2.791721 4.561641 16 17 18 19 20 16 C 0.000000 17 H 2.159392 0.000000 18 H 1.087698 2.479509 0.000000 19 C 4.269711 4.543186 5.127012 0.000000 20 C 3.877453 5.127048 4.543121 2.277141 0.000000 21 O 4.550222 6.089743 5.095389 3.414508 1.202143 22 O 5.196090 5.095479 6.089721 1.202145 3.414502 23 O 4.561593 5.400553 5.400487 1.400180 1.400162 21 22 23 21 O 0.000000 22 O 4.485316 0.000000 23 O 2.272481 2.272487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.413898 0.698970 -1.113157 2 6 0 1.410638 -1.367218 0.099900 3 6 0 1.410350 1.367333 0.100039 4 6 0 -0.413849 -0.698917 -1.113217 5 1 0 -0.126885 1.339794 -1.933908 6 1 0 -0.126722 -1.339673 -1.933977 7 1 0 1.284254 2.442434 -0.004006 8 1 0 1.284687 -2.442321 -0.004303 9 6 0 1.034846 0.779140 1.444222 10 1 0 1.783356 1.140546 2.161553 11 1 0 0.080044 1.183059 1.792088 12 6 0 1.035046 -0.779252 1.444151 13 1 0 1.783697 -1.140529 2.161403 14 1 0 0.080370 -1.183457 1.792031 15 6 0 2.332927 -0.701538 -0.701480 16 6 0 2.332805 0.701919 -0.701388 17 1 0 2.870086 -1.239467 -1.479413 18 1 0 2.869881 1.240041 -1.479244 19 6 0 -1.486250 -1.138633 -0.193835 20 6 0 -1.486405 1.138507 -0.193782 21 8 0 -1.877270 2.242567 0.077190 22 8 0 -1.876969 -2.242749 0.077124 23 8 0 -2.035764 -0.000104 0.408068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576467 0.6606274 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687610598 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000009 -0.000036 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0092 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 -0.000011241 0.000008338 -0.000001695 2 6 0.000004085 0.000000262 0.000003293 3 6 0.000008650 -0.000001523 0.000004117 4 6 -0.000005014 -0.000008203 0.000000081 5 1 -0.000005481 -0.000004803 -0.000001584 6 1 -0.000006563 0.000004679 -0.000003704 7 1 -0.000005835 0.000001070 -0.000001574 8 1 -0.000004574 -0.000001417 -0.000000668 9 6 -0.000000381 0.000000081 -0.000000294 10 1 0.000002732 0.000001022 0.000000594 11 1 0.000003848 -0.000003088 -0.000002211 12 6 0.000001214 -0.000000310 0.000000452 13 1 0.000001501 -0.000000887 0.000000938 14 1 0.000003601 0.000003644 -0.000003397 15 6 0.000004881 0.000008326 -0.000006221 16 6 0.000001537 -0.000007003 -0.000005819 17 1 0.000001982 -0.000001445 -0.000000726 18 1 0.000002028 0.000001692 -0.000000753 19 6 0.000004736 -0.000011653 0.000005892 20 6 0.000010495 0.000011706 0.000003180 21 8 0.000000888 -0.000005023 0.000009710 22 8 0.000001844 0.000006278 0.000009079 23 8 -0.000014933 -0.000001742 -0.000008688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014933 RMS 0.000005273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009141 RMS 0.000002922 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03056 0.00112 0.00233 0.00518 0.01018 Eigenvalues --- 0.01415 0.01458 0.01464 0.01675 0.01774 Eigenvalues --- 0.02080 0.02357 0.02891 0.03435 0.03474 Eigenvalues --- 0.03620 0.03914 0.03992 0.04116 0.04324 Eigenvalues --- 0.04453 0.04705 0.05173 0.05318 0.06523 Eigenvalues --- 0.07326 0.07616 0.07841 0.08386 0.09031 Eigenvalues --- 0.10577 0.10893 0.11824 0.11916 0.12738 Eigenvalues --- 0.12885 0.14977 0.17878 0.18341 0.22871 Eigenvalues --- 0.24106 0.26478 0.26799 0.27267 0.27726 Eigenvalues --- 0.28039 0.29029 0.29337 0.29414 0.31239 Eigenvalues --- 0.31846 0.32918 0.32969 0.33393 0.33424 Eigenvalues --- 0.34712 0.34902 0.35229 0.40129 0.41289 Eigenvalues --- 0.44503 0.80618 0.82197 Eigenvectors required to have negative eigenvalues: R5 R1 D17 D47 D62 1 -0.56899 -0.55750 -0.14068 -0.14029 0.13755 D15 D40 D57 D48 D63 1 0.13727 0.13321 -0.13199 -0.12807 0.12676 RFO step: Lambda0=9.255463392D-10 Lambda=-3.26466727D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011912 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32843 0.00001 0.00000 0.00025 0.00025 4.32869 R2 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R3 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R4 2.79572 0.00000 0.00000 -0.00002 -0.00002 2.79570 R5 4.32868 0.00001 0.00000 -0.00020 -0.00020 4.32848 R6 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R7 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R8 2.62934 0.00001 0.00000 0.00004 0.00004 2.62938 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86204 R11 2.62936 0.00001 0.00000 0.00000 0.00000 2.62936 R12 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R13 2.79568 0.00000 0.00000 0.00005 0.00005 2.79573 R14 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R15 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R16 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R17 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R18 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R19 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R20 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R21 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R22 2.27172 -0.00001 0.00000 -0.00001 -0.00001 2.27171 R23 2.64596 0.00000 0.00000 -0.00002 -0.00002 2.64593 R24 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 R25 2.64592 0.00000 0.00000 0.00004 0.00004 2.64596 A1 1.86690 0.00000 0.00000 -0.00005 -0.00005 1.86685 A2 1.58852 0.00000 0.00000 0.00004 0.00004 1.58856 A3 1.73304 0.00000 0.00000 -0.00003 -0.00003 1.73301 A4 2.20588 0.00000 0.00000 -0.00004 -0.00004 2.20584 A5 1.87250 0.00000 0.00000 0.00003 0.00003 1.87253 A6 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A7 1.71675 0.00000 0.00000 -0.00004 -0.00004 1.71671 A8 1.73074 -0.00001 0.00000 0.00000 0.00000 1.73074 A9 1.65425 0.00001 0.00000 0.00013 0.00013 1.65437 A10 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A11 2.08814 0.00000 0.00000 0.00001 0.00001 2.08816 A12 2.08272 0.00000 0.00000 -0.00003 -0.00003 2.08269 A13 1.71677 0.00000 0.00000 -0.00007 -0.00007 1.71670 A14 1.73078 -0.00001 0.00000 -0.00007 -0.00007 1.73070 A15 1.65428 0.00001 0.00000 0.00005 0.00005 1.65433 A16 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 A17 2.08813 0.00000 0.00000 0.00003 0.00003 2.08817 A18 2.08271 0.00000 0.00000 0.00001 0.00001 2.08271 A19 1.86686 0.00000 0.00000 0.00003 0.00003 1.86689 A20 2.20591 0.00000 0.00000 -0.00009 -0.00009 2.20582 A21 1.87253 0.00000 0.00000 -0.00001 -0.00001 1.87251 A22 1.58842 0.00000 0.00000 0.00018 0.00018 1.58860 A23 1.73304 0.00000 0.00000 0.00000 0.00000 1.73304 A24 2.08128 0.00000 0.00000 -0.00002 -0.00002 2.08127 A25 1.85771 0.00000 0.00000 0.00001 0.00001 1.85773 A26 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93409 A27 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A28 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A29 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A30 1.94927 0.00000 0.00000 -0.00001 -0.00001 1.94926 A31 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A32 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A33 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93409 A34 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A35 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A36 1.83987 0.00000 0.00000 0.00000 0.00000 1.83988 A37 2.06955 0.00000 0.00000 -0.00002 -0.00002 2.06954 A38 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A39 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A40 2.06955 0.00000 0.00000 0.00000 0.00000 2.06954 A41 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A42 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A43 2.27662 0.00001 0.00000 0.00001 0.00001 2.27663 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12043 0.00000 0.00000 -0.00002 -0.00002 2.12041 A46 2.27660 0.00001 0.00000 0.00005 0.00005 2.27665 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.12045 -0.00001 0.00000 -0.00005 -0.00005 2.12040 A49 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 D1 3.12591 0.00000 0.00000 -0.00003 -0.00003 3.12589 D2 -1.09228 0.00000 0.00000 -0.00006 -0.00006 -1.09234 D3 1.01535 0.00000 0.00000 -0.00006 -0.00006 1.01529 D4 0.87903 0.00000 0.00000 0.00001 0.00001 0.87905 D5 2.94403 0.00000 0.00000 -0.00002 -0.00002 2.94400 D6 -1.23153 0.00000 0.00000 -0.00002 -0.00002 -1.23155 D7 -1.21313 0.00000 0.00000 -0.00002 -0.00002 -1.21315 D8 0.85187 0.00000 0.00000 -0.00006 -0.00006 0.85181 D9 2.95950 0.00000 0.00000 -0.00005 -0.00005 2.95945 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D11 -1.82114 0.00000 0.00000 -0.00018 -0.00018 -1.82133 D12 1.84601 0.00000 0.00000 0.00005 0.00005 1.84606 D13 1.82118 0.00000 0.00000 0.00003 0.00003 1.82121 D14 0.00009 0.00000 0.00000 -0.00020 -0.00020 -0.00010 D15 -2.61594 0.00000 0.00000 0.00004 0.00004 -2.61590 D16 -1.84612 0.00000 0.00000 0.00009 0.00009 -1.84604 D17 2.61597 0.00000 0.00000 -0.00014 -0.00014 2.61583 D18 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D19 1.25510 0.00000 0.00000 -0.00028 -0.00028 1.25482 D20 -1.86495 0.00000 0.00000 -0.00028 -0.00028 -1.86523 D21 -3.08838 0.00000 0.00000 -0.00034 -0.00034 -3.08872 D22 0.07475 0.00000 0.00000 -0.00033 -0.00033 0.07442 D23 -0.42817 0.00000 0.00000 -0.00032 -0.00032 -0.42849 D24 2.73496 0.00000 0.00000 -0.00031 -0.00031 2.73465 D25 -3.12582 0.00000 0.00000 -0.00005 -0.00005 -3.12587 D26 -0.87896 0.00000 0.00000 -0.00006 -0.00006 -0.87902 D27 1.21321 0.00000 0.00000 -0.00004 -0.00004 1.21316 D28 1.09237 0.00000 0.00000 -0.00001 -0.00001 1.09236 D29 -2.94396 0.00000 0.00000 -0.00002 -0.00002 -2.94398 D30 -0.85179 0.00000 0.00000 -0.00001 -0.00001 -0.85180 D31 -1.01526 0.00000 0.00000 -0.00001 -0.00001 -1.01527 D32 1.23160 0.00000 0.00000 -0.00003 -0.00003 1.23158 D33 -2.95942 0.00000 0.00000 -0.00001 -0.00001 -2.95943 D34 -1.17152 0.00000 0.00000 -0.00009 -0.00009 -1.17161 D35 3.02111 0.00000 0.00000 -0.00012 -0.00012 3.02098 D36 1.02929 -0.00001 0.00000 -0.00014 -0.00014 1.02915 D37 -2.98792 0.00000 0.00000 -0.00003 -0.00003 -2.98795 D38 1.20471 0.00000 0.00000 -0.00006 -0.00006 1.20464 D39 -0.78711 0.00000 0.00000 -0.00008 -0.00008 -0.78719 D40 0.58788 0.00000 0.00000 0.00005 0.00005 0.58793 D41 -1.50267 0.00000 0.00000 0.00002 0.00002 -1.50265 D42 2.78869 0.00000 0.00000 0.00001 0.00001 2.78870 D43 1.18210 0.00000 0.00000 -0.00003 -0.00003 1.18207 D44 -1.70699 0.00000 0.00000 -0.00010 -0.00010 -1.70709 D45 2.97012 0.00000 0.00000 0.00000 0.00000 2.97012 D46 0.08103 0.00000 0.00000 -0.00007 -0.00007 0.08096 D47 -0.62111 0.00000 0.00000 -0.00010 -0.00010 -0.62120 D48 2.77299 0.00000 0.00000 -0.00017 -0.00017 2.77282 D49 -3.02098 0.00000 0.00000 0.00000 0.00000 -3.02098 D50 -1.02916 0.00001 0.00000 0.00001 0.00001 -1.02915 D51 1.17164 0.00000 0.00000 -0.00002 -0.00002 1.17162 D52 -1.20455 0.00000 0.00000 -0.00012 -0.00012 -1.20467 D53 0.78727 0.00000 0.00000 -0.00011 -0.00011 0.78716 D54 2.98807 0.00000 0.00000 -0.00014 -0.00014 2.98793 D55 1.50274 0.00000 0.00000 -0.00002 -0.00002 1.50273 D56 -2.78863 0.00000 0.00000 -0.00001 -0.00001 -2.78863 D57 -0.58783 0.00000 0.00000 -0.00004 -0.00004 -0.58786 D58 -1.18211 0.00000 0.00000 0.00005 0.00005 -1.18206 D59 1.70694 0.00000 0.00000 0.00019 0.00019 1.70713 D60 -2.97016 0.00000 0.00000 0.00009 0.00009 -2.97007 D61 -0.08112 0.00000 0.00000 0.00023 0.00023 -0.08089 D62 0.62116 0.00000 0.00000 0.00000 0.00000 0.62115 D63 -2.77298 0.00000 0.00000 0.00013 0.00013 -2.77285 D64 3.08846 0.00000 0.00000 0.00021 0.00021 3.08868 D65 -0.07465 0.00000 0.00000 0.00018 0.00018 -0.07447 D66 -1.25504 0.00000 0.00000 0.00024 0.00024 -1.25480 D67 1.86502 0.00000 0.00000 0.00021 0.00021 1.86523 D68 0.42812 0.00000 0.00000 0.00045 0.00045 0.42857 D69 -2.73500 0.00000 0.00000 0.00042 0.00042 -2.73458 D70 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D71 2.06236 0.00000 0.00000 0.00005 0.00005 2.06241 D72 -2.19269 0.00000 0.00000 0.00005 0.00005 -2.19265 D73 -2.06247 0.00000 0.00000 -0.00002 -0.00002 -2.06249 D74 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D75 2.02806 0.00000 0.00000 0.00003 0.00003 2.02809 D76 2.19259 0.00000 0.00000 -0.00002 -0.00002 2.19257 D77 -2.02818 0.00000 0.00000 0.00002 0.00002 -2.02817 D78 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D79 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00002 D80 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D81 2.89040 0.00000 0.00000 0.00015 0.00015 2.89055 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 0.12273 -0.00001 0.00000 -0.00040 -0.00040 0.12233 D84 -3.03808 0.00000 0.00000 -0.00042 -0.00042 -3.03850 D85 -0.12276 0.00001 0.00000 0.00045 0.00045 -0.12231 D86 3.03805 0.00000 0.00000 0.00045 0.00045 3.03851 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-1.586052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3979 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2906 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5145 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3914 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5145 -DE/DX = 0.0 ! ! R11 R(3,16) 1.3914 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4794 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0979 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0979 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0877 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0877 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4002 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(3,1,4) 106.9653 -DE/DX = 0.0 ! ! A2 A(3,1,5) 91.0155 -DE/DX = 0.0 ! ! A3 A(3,1,20) 99.2957 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.3877 -DE/DX = 0.0 ! ! A5 A(4,1,20) 107.2866 -DE/DX = 0.0 ! ! A6 A(5,1,20) 119.2473 -DE/DX = 0.0 ! ! A7 A(4,2,8) 98.3627 -DE/DX = 0.0 ! ! A8 A(4,2,12) 99.1643 -DE/DX = 0.0 ! ! A9 A(4,2,15) 94.7813 -DE/DX = 0.0 ! ! A10 A(8,2,12) 116.1124 -DE/DX = 0.0 ! ! A11 A(8,2,15) 119.6418 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.3309 -DE/DX = 0.0 ! ! A13 A(1,3,7) 98.3636 -DE/DX = 0.0 ! ! A14 A(1,3,9) 99.1663 -DE/DX = 0.0 ! ! A15 A(1,3,16) 94.7834 -DE/DX = 0.0 ! ! A16 A(7,3,9) 116.1115 -DE/DX = 0.0 ! ! A17 A(7,3,16) 119.6411 -DE/DX = 0.0 ! ! A18 A(9,3,16) 119.3304 -DE/DX = 0.0 ! ! A19 A(1,4,2) 106.9632 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.3894 -DE/DX = 0.0 ! ! A21 A(1,4,19) 107.2878 -DE/DX = 0.0 ! ! A22 A(2,4,6) 91.0098 -DE/DX = 0.0 ! ! A23 A(2,4,19) 99.2958 -DE/DX = 0.0 ! ! A24 A(6,4,19) 119.2487 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.4391 -DE/DX = 0.0 ! ! A26 A(3,9,11) 110.8156 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.8484 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.4165 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.215 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6847 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.8482 -DE/DX = 0.0 ! ! A32 A(2,12,13) 106.4385 -DE/DX = 0.0 ! ! A33 A(2,12,14) 110.8158 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.2148 -DE/DX = 0.0 ! ! A35 A(9,12,14) 111.6852 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.4168 -DE/DX = 0.0 ! ! A37 A(2,15,16) 118.5767 -DE/DX = 0.0 ! ! A38 A(2,15,17) 120.1769 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.6465 -DE/DX = 0.0 ! ! A40 A(3,16,15) 118.5764 -DE/DX = 0.0 ! ! A41 A(3,16,18) 120.1767 -DE/DX = 0.0 ! ! A42 A(15,16,18) 119.6464 -DE/DX = 0.0 ! ! A43 A(4,19,22) 130.4406 -DE/DX = 0.0 ! ! A44 A(4,19,23) 108.0564 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4917 -DE/DX = 0.0 ! ! A46 A(1,20,21) 130.4395 -DE/DX = 0.0 ! ! A47 A(1,20,23) 108.0566 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4927 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,3,7) 179.1015 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) -62.5829 -DE/DX = 0.0 ! ! D3 D(4,1,3,16) 58.1755 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 50.3648 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) 168.6803 -DE/DX = 0.0 ! ! D6 D(5,1,3,16) -70.5613 -DE/DX = 0.0 ! ! D7 D(20,1,3,7) -69.507 -DE/DX = 0.0 ! ! D8 D(20,1,3,9) 48.8086 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) 169.5669 -DE/DX = 0.0 ! ! D10 D(3,1,4,2) -0.0032 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -104.3439 -DE/DX = 0.0 ! ! D12 D(3,1,4,19) 105.7685 -DE/DX = 0.0 ! ! D13 D(5,1,4,2) 104.346 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0053 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -149.8823 -DE/DX = 0.0 ! ! D16 D(20,1,4,2) -105.7751 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 149.8842 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) -0.0034 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 71.9119 -DE/DX = 0.0 ! ! D20 D(3,1,20,23) -106.854 -DE/DX = 0.0 ! ! D21 D(4,1,20,21) -176.9511 -DE/DX = 0.0 ! ! D22 D(4,1,20,23) 4.2831 -DE/DX = 0.0 ! ! D23 D(5,1,20,21) -24.5324 -DE/DX = 0.0 ! ! D24 D(5,1,20,23) 156.7017 -DE/DX = 0.0 ! ! D25 D(8,2,4,1) -179.0961 -DE/DX = 0.0 ! ! D26 D(8,2,4,6) -50.3604 -DE/DX = 0.0 ! ! D27 D(8,2,4,19) 69.5117 -DE/DX = 0.0 ! ! D28 D(12,2,4,1) 62.5881 -DE/DX = 0.0 ! ! D29 D(12,2,4,6) -168.6763 -DE/DX = 0.0 ! ! D30 D(12,2,4,19) -48.8042 -DE/DX = 0.0 ! ! D31 D(15,2,4,1) -58.1699 -DE/DX = 0.0 ! ! D32 D(15,2,4,6) 70.5657 -DE/DX = 0.0 ! ! D33 D(15,2,4,19) -169.5622 -DE/DX = 0.0 ! ! D34 D(4,2,12,9) -67.1234 -DE/DX = 0.0 ! ! D35 D(4,2,12,13) 173.0966 -DE/DX = 0.0 ! ! D36 D(4,2,12,14) 58.9738 -DE/DX = 0.0 ! ! D37 D(8,2,12,9) -171.1953 -DE/DX = 0.0 ! ! D38 D(8,2,12,13) 69.0246 -DE/DX = 0.0 ! ! D39 D(8,2,12,14) -45.0982 -DE/DX = 0.0 ! ! D40 D(15,2,12,9) 33.6831 -DE/DX = 0.0 ! ! D41 D(15,2,12,13) -86.0969 -DE/DX = 0.0 ! ! D42 D(15,2,12,14) 159.7803 -DE/DX = 0.0 ! ! D43 D(4,2,15,16) 67.7292 -DE/DX = 0.0 ! ! D44 D(4,2,15,17) -97.8033 -DE/DX = 0.0 ! ! D45 D(8,2,15,16) 170.1751 -DE/DX = 0.0 ! ! D46 D(8,2,15,17) 4.6426 -DE/DX = 0.0 ! ! D47 D(12,2,15,16) -35.5869 -DE/DX = 0.0 ! ! D48 D(12,2,15,17) 158.8806 -DE/DX = 0.0 ! ! D49 D(1,3,9,10) -173.0893 -DE/DX = 0.0 ! ! D50 D(1,3,9,11) -58.9666 -DE/DX = 0.0 ! ! D51 D(1,3,9,12) 67.13 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -69.0155 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 45.1072 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 171.2038 -DE/DX = 0.0 ! ! D55 D(16,3,9,10) 86.1008 -DE/DX = 0.0 ! ! D56 D(16,3,9,11) -159.7765 -DE/DX = 0.0 ! ! D57 D(16,3,9,12) -33.6799 -DE/DX = 0.0 ! ! D58 D(1,3,16,15) -67.7298 -DE/DX = 0.0 ! ! D59 D(1,3,16,18) 97.8005 -DE/DX = 0.0 ! ! D60 D(7,3,16,15) -170.1779 -DE/DX = 0.0 ! ! D61 D(7,3,16,18) -4.6476 -DE/DX = 0.0 ! ! D62 D(9,3,16,15) 35.5897 -DE/DX = 0.0 ! ! D63 D(9,3,16,18) -158.8801 -DE/DX = 0.0 ! ! D64 D(1,4,19,22) 176.956 -DE/DX = 0.0 ! ! D65 D(1,4,19,23) -4.2773 -DE/DX = 0.0 ! ! D66 D(2,4,19,22) -71.9087 -DE/DX = 0.0 ! ! D67 D(2,4,19,23) 106.858 -DE/DX = 0.0 ! ! D68 D(6,4,19,22) 24.5293 -DE/DX = 0.0 ! ! D69 D(6,4,19,23) -156.704 -DE/DX = 0.0 ! ! D70 D(3,9,12,2) -0.0027 -DE/DX = 0.0 ! ! D71 D(3,9,12,13) 118.1647 -DE/DX = 0.0 ! ! D72 D(3,9,12,14) -125.6321 -DE/DX = 0.0 ! ! D73 D(10,9,12,2) -118.171 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) -0.0037 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 116.1995 -DE/DX = 0.0 ! ! D76 D(11,9,12,2) 125.6264 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -116.2063 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) -0.0031 -DE/DX = 0.0 ! ! D79 D(2,15,16,3) -0.003 -DE/DX = 0.0 ! ! D80 D(2,15,16,18) -165.6118 -DE/DX = 0.0 ! ! D81 D(17,15,16,3) 165.608 -DE/DX = 0.0 ! ! D82 D(17,15,16,18) -0.0007 -DE/DX = 0.0 ! ! D83 D(4,19,23,20) 7.0317 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.069 -DE/DX = 0.0 ! ! D85 D(1,20,23,19) -7.0338 -DE/DX = 0.0 ! ! D86 D(21,20,23,19) 174.0677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.371152 0.698933 -1.135915 2 6 0 1.404091 -1.367438 0.147908 3 6 0 1.404383 1.367114 0.147613 4 6 0 -0.371400 -0.698954 -1.135758 5 1 0 -0.052114 1.339564 -1.944908 6 1 0 -0.052523 -1.339903 -1.944558 7 1 0 1.282684 2.442224 0.038550 8 1 0 1.282082 -2.442531 0.039023 9 6 0 0.976456 0.779217 1.476169 10 1 0 1.696409 1.140584 2.222176 11 1 0 0.008864 1.183391 1.786354 12 6 0 0.976325 -0.779174 1.476346 13 1 0 1.696267 -1.140491 2.222392 14 1 0 0.008685 -1.183124 1.786676 15 6 0 2.357166 -0.702080 -0.616882 16 6 0 2.357341 0.701377 -0.617011 17 1 0 2.924230 -1.240247 -1.373123 18 1 0 2.924550 1.239262 -1.373345 19 6 0 -1.479041 -1.138298 -0.258963 20 6 0 -1.478710 1.138843 -0.259268 21 8 0 -1.879640 2.243028 -0.003964 22 8 0 -1.880297 -2.242288 -0.003326 23 8 0 -2.051436 0.000444 0.320807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011573 0.000000 3 C 2.290509 2.734552 0.000000 4 C 1.397887 2.290641 3.011491 0.000000 5 H 1.080122 3.718639 2.549664 2.216354 0.000000 6 H 2.216367 2.549685 3.718561 1.080119 2.679468 7 H 2.674622 3.813165 1.087459 3.739250 2.632803 8 H 3.739312 1.087459 3.813153 2.674728 4.474405 9 C 2.940318 2.560327 1.514531 3.289964 3.616036 10 H 3.968203 3.267753 2.107227 4.351488 4.523441 11 H 2.986430 3.337348 2.160254 3.496650 3.735027 12 C 3.290046 1.514525 2.560335 2.940389 4.153520 13 H 4.351542 2.107215 3.267718 3.968295 5.154988 14 H 3.496849 2.160252 3.337396 2.986553 4.504706 15 C 3.110618 1.391387 2.402875 2.777465 3.425871 16 C 2.777398 2.402870 1.391397 3.110635 2.824193 17 H 3.830957 2.154191 3.379483 3.348211 3.980074 18 H 3.348131 3.379481 2.154198 3.830981 3.032701 19 C 2.317731 2.920701 3.841422 1.479412 3.319387 20 C 1.479431 3.841585 2.920596 2.317729 2.217397 21 O 2.437432 4.882767 3.402206 3.494424 2.814847 22 O 3.494432 3.402269 4.882590 2.437427 4.465609 23 O 2.330940 3.720438 3.720278 2.330935 3.305147 6 7 8 9 10 6 H 0.000000 7 H 4.474369 0.000000 8 H 2.632784 4.884755 0.000000 9 C 4.153413 2.219486 3.540968 0.000000 10 H 5.154925 2.575589 4.216223 1.097927 0.000000 11 H 4.504497 2.502419 4.221559 1.093529 1.743439 12 C 3.616011 3.540978 2.219491 1.558391 2.181801 13 H 4.523439 4.216167 2.575647 2.181801 2.281075 14 H 3.735028 4.221631 2.502386 2.209928 2.904771 15 C 2.824206 3.386849 2.148298 2.912295 3.448515 16 C 3.425879 2.148301 3.386845 2.508846 2.948003 17 H 3.032743 4.271778 2.477155 3.998815 4.483534 18 H 3.980118 2.477153 4.271777 3.482304 3.800768 19 C 2.217392 4.531642 3.068162 3.566092 4.629561 20 C 3.319397 3.068028 4.531797 3.028021 4.029757 21 O 4.465608 3.168876 5.652679 3.534235 4.354216 22 O 2.814860 5.652509 3.168995 4.413551 5.402731 23 O 3.305157 4.142260 4.142447 3.333089 4.354476 11 12 13 14 15 11 H 0.000000 12 C 2.209921 0.000000 13 H 2.904804 1.097930 0.000000 14 H 2.366516 1.093530 1.743445 0.000000 15 C 3.852929 2.508838 2.947959 3.394680 0.000000 16 C 3.394680 2.912282 3.448435 3.852953 1.403457 17 H 4.935148 3.482298 3.800733 4.299767 1.087698 18 H 4.299773 3.998801 4.483439 4.935176 2.159391 19 C 3.433281 3.028051 4.029852 2.529817 3.877483 20 C 2.529709 3.566279 4.629738 3.433622 4.269757 21 O 2.809717 4.413792 5.402959 4.302403 5.196137 22 O 4.301995 3.534179 4.354261 2.809659 4.550250 23 O 2.791420 3.333229 4.354657 2.791721 4.561641 16 17 18 19 20 16 C 0.000000 17 H 2.159392 0.000000 18 H 1.087698 2.479509 0.000000 19 C 4.269711 4.543186 5.127012 0.000000 20 C 3.877453 5.127048 4.543121 2.277141 0.000000 21 O 4.550222 6.089743 5.095389 3.414508 1.202143 22 O 5.196090 5.095479 6.089721 1.202145 3.414502 23 O 4.561593 5.400553 5.400487 1.400180 1.400162 21 22 23 21 O 0.000000 22 O 4.485316 0.000000 23 O 2.272481 2.272487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.413898 0.698970 -1.113157 2 6 0 1.410638 -1.367218 0.099900 3 6 0 1.410350 1.367333 0.100039 4 6 0 -0.413849 -0.698917 -1.113217 5 1 0 -0.126885 1.339794 -1.933908 6 1 0 -0.126722 -1.339673 -1.933977 7 1 0 1.284254 2.442434 -0.004006 8 1 0 1.284687 -2.442321 -0.004303 9 6 0 1.034846 0.779140 1.444222 10 1 0 1.783356 1.140546 2.161553 11 1 0 0.080044 1.183059 1.792088 12 6 0 1.035046 -0.779252 1.444151 13 1 0 1.783697 -1.140529 2.161403 14 1 0 0.080370 -1.183457 1.792031 15 6 0 2.332927 -0.701538 -0.701480 16 6 0 2.332805 0.701919 -0.701388 17 1 0 2.870086 -1.239467 -1.479413 18 1 0 2.869881 1.240041 -1.479244 19 6 0 -1.486250 -1.138633 -0.193835 20 6 0 -1.486405 1.138507 -0.193782 21 8 0 -1.877270 2.242567 0.077190 22 8 0 -1.876969 -2.242749 0.077124 23 8 0 -2.035764 -0.000104 0.408068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576467 0.6606274 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385481 -0.016541 0.099031 0.356868 0.365869 -0.031302 2 C -0.016541 4.979772 -0.022523 0.099016 0.000915 -0.010205 3 C 0.099031 -0.022523 4.979791 -0.016545 -0.010210 0.000915 4 C 0.356868 0.099016 -0.016545 5.385452 -0.031303 0.365869 5 H 0.365869 0.000915 -0.010210 -0.031303 0.528290 -0.002775 6 H -0.031302 -0.010205 0.000915 0.365869 -0.002775 0.528284 7 H -0.011802 0.000205 0.364985 0.001323 -0.000684 -0.000033 8 H 0.001322 0.364986 0.000205 -0.011799 -0.000033 -0.000684 9 C -0.004651 -0.033531 0.381302 -0.009482 0.000909 0.000096 10 H 0.001864 0.001986 -0.038407 0.000118 -0.000035 0.000005 11 H -0.008218 0.001458 -0.031110 0.000913 0.000148 -0.000021 12 C -0.009481 0.381307 -0.033533 -0.004647 0.000096 0.000908 13 H 0.000118 -0.038410 0.001985 0.001864 0.000005 -0.000035 14 H 0.000913 -0.031107 0.001458 -0.008216 -0.000021 0.000148 15 C -0.028570 0.538869 -0.039100 -0.010270 -0.000017 -0.004737 16 C -0.010277 -0.039102 0.538860 -0.028571 -0.004739 -0.000017 17 H -0.000162 -0.048888 0.005577 0.000789 -0.000002 0.000777 18 H 0.000789 0.005577 -0.048888 -0.000162 0.000777 -0.000003 19 C -0.029129 -0.001984 -0.000147 0.327347 0.004091 -0.029702 20 C 0.327321 -0.000146 -0.001985 -0.029126 -0.029702 0.004091 21 O -0.074054 0.000013 -0.000623 0.003832 0.000191 -0.000034 22 O 0.003832 -0.000623 0.000013 -0.074053 -0.000034 0.000190 23 O -0.098224 -0.001346 -0.001347 -0.098226 0.002657 0.002657 7 8 9 10 11 12 1 C -0.011802 0.001322 -0.004651 0.001864 -0.008218 -0.009481 2 C 0.000205 0.364986 -0.033531 0.001986 0.001458 0.381307 3 C 0.364985 0.000205 0.381302 -0.038407 -0.031110 -0.033533 4 C 0.001323 -0.011799 -0.009482 0.000118 0.000913 -0.004647 5 H -0.000684 -0.000033 0.000909 -0.000035 0.000148 0.000096 6 H -0.000033 -0.000684 0.000096 0.000005 -0.000021 0.000908 7 H 0.562649 -0.000003 -0.045513 -0.000810 -0.000898 0.004806 8 H -0.000003 0.562649 0.004806 -0.000103 -0.000129 -0.045514 9 C -0.045513 0.004806 5.081268 0.376814 0.360087 0.321512 10 H -0.000810 -0.000103 0.376814 0.572290 -0.035937 -0.032829 11 H -0.000898 -0.000129 0.360087 -0.035937 0.544452 -0.026268 12 C 0.004806 -0.045514 0.321512 -0.032829 -0.026268 5.081254 13 H -0.000103 -0.000809 -0.032830 -0.012212 0.003827 0.376816 14 H -0.000129 -0.000899 -0.026268 0.003827 -0.008526 0.360087 15 C 0.006560 -0.039222 -0.029368 0.001709 0.000809 -0.031818 16 C -0.039221 0.006560 -0.031818 -0.006105 0.003525 -0.029366 17 H -0.000125 -0.006821 -0.000144 -0.000004 0.000013 0.005151 18 H -0.006821 -0.000125 0.005151 -0.000045 -0.000168 -0.000144 19 C -0.000007 -0.000329 0.000600 -0.000058 -0.000192 -0.004081 20 C -0.000329 -0.000007 -0.004081 0.000185 0.007961 0.000600 21 O 0.002158 0.000000 -0.003706 -0.000021 0.004244 0.000024 22 O 0.000000 0.002157 0.000024 -0.000001 -0.000014 -0.003707 23 O 0.000042 0.000042 0.001222 0.000040 -0.000002 0.001221 13 14 15 16 17 18 1 C 0.000118 0.000913 -0.028570 -0.010277 -0.000162 0.000789 2 C -0.038410 -0.031107 0.538869 -0.039102 -0.048888 0.005577 3 C 0.001985 0.001458 -0.039100 0.538860 0.005577 -0.048888 4 C 0.001864 -0.008216 -0.010270 -0.028571 0.000789 -0.000162 5 H 0.000005 -0.000021 -0.000017 -0.004739 -0.000002 0.000777 6 H -0.000035 0.000148 -0.004737 -0.000017 0.000777 -0.000003 7 H -0.000103 -0.000129 0.006560 -0.039221 -0.000125 -0.006821 8 H -0.000809 -0.000899 -0.039222 0.006560 -0.006821 -0.000125 9 C -0.032830 -0.026268 -0.029368 -0.031818 -0.000144 0.005151 10 H -0.012212 0.003827 0.001709 -0.006105 -0.000004 -0.000045 11 H 0.003827 -0.008526 0.000809 0.003525 0.000013 -0.000168 12 C 0.376816 0.360087 -0.031818 -0.029366 0.005151 -0.000144 13 H 0.572293 -0.035938 -0.006106 0.001710 -0.000045 -0.000004 14 H -0.035938 0.544452 0.003525 0.000809 -0.000168 0.000013 15 C -0.006106 0.003525 4.899067 0.514810 0.370493 -0.047984 16 C 0.001710 0.000809 0.514810 4.899079 -0.047984 0.370493 17 H -0.000045 -0.000168 0.370493 -0.047984 0.585945 -0.006812 18 H -0.000004 0.000013 -0.047984 0.370493 -0.006812 0.585945 19 C 0.000185 0.007959 0.000628 0.000411 -0.000021 0.000006 20 C -0.000058 -0.000192 0.000412 0.000629 0.000006 -0.000021 21 O -0.000001 -0.000013 0.000003 0.000156 0.000000 -0.000001 22 O -0.000021 0.004246 0.000156 0.000003 -0.000001 0.000000 23 O 0.000040 -0.000003 -0.000002 -0.000002 0.000000 0.000000 19 20 21 22 23 1 C -0.029129 0.327321 -0.074054 0.003832 -0.098224 2 C -0.001984 -0.000146 0.000013 -0.000623 -0.001346 3 C -0.000147 -0.001985 -0.000623 0.000013 -0.001347 4 C 0.327347 -0.029126 0.003832 -0.074053 -0.098226 5 H 0.004091 -0.029702 0.000191 -0.000034 0.002657 6 H -0.029702 0.004091 -0.000034 0.000190 0.002657 7 H -0.000007 -0.000329 0.002158 0.000000 0.000042 8 H -0.000329 -0.000007 0.000000 0.002157 0.000042 9 C 0.000600 -0.004081 -0.003706 0.000024 0.001222 10 H -0.000058 0.000185 -0.000021 -0.000001 0.000040 11 H -0.000192 0.007961 0.004244 -0.000014 -0.000002 12 C -0.004081 0.000600 0.000024 -0.003707 0.001221 13 H 0.000185 -0.000058 -0.000001 -0.000021 0.000040 14 H 0.007959 -0.000192 -0.000013 0.004246 -0.000003 15 C 0.000628 0.000412 0.000003 0.000156 -0.000002 16 C 0.000411 0.000629 0.000156 0.000003 -0.000002 17 H -0.000021 0.000006 0.000000 -0.000001 0.000000 18 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 19 C 4.324116 -0.024533 -0.000008 0.590951 0.209088 20 C -0.024533 4.324136 0.590956 -0.000008 0.209086 21 O -0.000008 0.590956 7.998487 -0.000030 -0.063851 22 O 0.590951 -0.000008 -0.000030 7.998496 -0.063852 23 O 0.209088 0.209086 -0.063851 -0.063852 8.376180 Mulliken charges: 1 1 C -0.220999 2 C -0.129696 3 C -0.129705 4 C -0.220992 5 H 0.175610 6 H 0.175610 7 H 0.163751 8 H 0.163749 9 C -0.312394 10 H 0.167731 11 H 0.184046 12 C -0.312393 13 H 0.167730 14 H 0.184045 15 C -0.099846 16 C -0.099842 17 H 0.142426 18 H 0.142426 19 C 0.624808 20 C 0.624806 21 O -0.457722 22 O -0.457727 23 O -0.475419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045390 2 C 0.034052 3 C 0.034046 4 C -0.045383 9 C 0.039383 12 C 0.039382 15 C 0.042580 16 C 0.042584 19 C 0.624808 20 C 0.624806 21 O -0.457722 22 O -0.457727 23 O -0.475419 Electronic spatial extent (au): = 1897.9438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0003 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4281 YY= -81.7944 ZZ= -68.4206 XY= 0.0000 XZ= 1.7987 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0000 XZ= 1.7987 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0041 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0036 XXZ= -10.7805 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9046 YYYY= -844.9272 ZZZZ= -410.9031 XXXY= 0.0061 XXXZ= -8.2062 YYYX= -0.0029 YYYZ= -0.0010 ZZZX= -4.2243 ZZZY= 0.0008 XXYY= -374.7284 XXZZ= -253.6022 YYZZ= -189.1904 XXYZ= -0.0019 YYXZ= -0.9412 ZZXY= -0.0003 N-N= 8.141687610598D+02 E-N=-3.055690589443D+03 KE= 6.071047467959D+02 1\1\GINC-CX1-15-34-1\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\20-Mar-2 014\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity \\Title Card Required\\0,1\C,-0.3711517303,0.6989330048,-1.1359146256\ C,1.404090598,-1.3674378024,0.1479080562\C,1.4043826603,1.3671137145,0 .1476132299\C,-0.371399918,-0.6989541388,-1.1357576007\H,-0.0521141825 ,1.3395643224,-1.9449083057\H,-0.0525227854,-1.3399031544,-1.944558157 8\H,1.2826839798,2.4422242145,0.0385495758\H,1.2820816358,-2.442530626 2,0.0390229157\C,0.9764560129,0.7792170263,1.4761689603\H,1.6964085319 ,1.1405840072,2.222176103\H,0.0088635974,1.1833912544,1.7863541214\C,0 .9763253047,-0.7791744452,1.4763463915\H,1.6962670881,-1.140490857,2.2 22391704\H,0.0086845251,-1.1831244558,1.7866756173\C,2.3571655566,-0.7 02079682,-0.6168817747\C,2.357341078,0.7013771754,-0.6170113901\H,2.92 42302618,-1.2402468738,-1.3731232179\H,2.9245502326,1.2392618275,-1.37 33448739\C,-1.479040754,-1.1382977438,-0.2589630322\C,-1.4787100183,1. 1388427731,-0.2592678486\O,-1.8796396366,2.243027574,-0.0039636366\O,- 1.8802967481,-2.2422881921,-0.003326099\O,-2.0514362898,0.0004440775,0 .3208068878\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.679311\RMSD=6. 806e-09\RMSF=5.273e-06\Dipole=2.1107329,-0.0004135,-0.559532\Quadrupol e=-3.2225777,-3.4051437,6.6277214,0.0001463,0.9551409,0.0012406\PG=C01 [X(C10H10O3)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 45 minutes 9.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:03:12 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3711517303,0.6989330048,-1.1359146256 C,0,1.404090598,-1.3674378024,0.1479080562 C,0,1.4043826603,1.3671137145,0.1476132299 C,0,-0.371399918,-0.6989541388,-1.1357576007 H,0,-0.0521141825,1.3395643224,-1.9449083057 H,0,-0.0525227854,-1.3399031544,-1.9445581578 H,0,1.2826839798,2.4422242145,0.0385495758 H,0,1.2820816358,-2.4425306262,0.0390229157 C,0,0.9764560129,0.7792170263,1.4761689603 H,0,1.6964085319,1.1405840072,2.222176103 H,0,0.0088635974,1.1833912544,1.7863541214 C,0,0.9763253047,-0.7791744452,1.4763463915 H,0,1.6962670881,-1.140490857,2.222391704 H,0,0.0086845251,-1.1831244558,1.7866756173 C,0,2.3571655566,-0.702079682,-0.6168817747 C,0,2.357341078,0.7013771754,-0.6170113901 H,0,2.9242302618,-1.2402468738,-1.3731232179 H,0,2.9245502326,1.2392618275,-1.3733448739 C,0,-1.479040754,-1.1382977438,-0.2589630322 C,0,-1.4787100183,1.1388427731,-0.2592678486 O,0,-1.8796396366,2.243027574,-0.0039636366 O,0,-1.8802967481,-2.2422881921,-0.003326099 O,0,-2.0514362898,0.0004440775,0.3208068878 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2905 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3979 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0801 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.4794 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.2906 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.5145 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(3,16) 1.3914 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.4794 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0979 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.5584 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0935 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4035 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0877 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0877 calculate D2E/DX2 analytically ! ! R22 R(19,22) 1.2021 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4002 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2021 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4002 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 106.9653 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 91.0155 calculate D2E/DX2 analytically ! ! A3 A(3,1,20) 99.2957 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 126.3877 calculate D2E/DX2 analytically ! ! A5 A(4,1,20) 107.2866 calculate D2E/DX2 analytically ! ! A6 A(5,1,20) 119.2473 calculate D2E/DX2 analytically ! ! A7 A(4,2,8) 98.3627 calculate D2E/DX2 analytically ! ! A8 A(4,2,12) 99.1643 calculate D2E/DX2 analytically ! ! A9 A(4,2,15) 94.7813 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 116.1124 calculate D2E/DX2 analytically ! ! A11 A(8,2,15) 119.6418 calculate D2E/DX2 analytically ! ! A12 A(12,2,15) 119.3309 calculate D2E/DX2 analytically ! ! A13 A(1,3,7) 98.3636 calculate D2E/DX2 analytically ! ! A14 A(1,3,9) 99.1663 calculate D2E/DX2 analytically ! ! A15 A(1,3,16) 94.7834 calculate D2E/DX2 analytically ! ! A16 A(7,3,9) 116.1115 calculate D2E/DX2 analytically ! ! A17 A(7,3,16) 119.6411 calculate D2E/DX2 analytically ! ! A18 A(9,3,16) 119.3304 calculate D2E/DX2 analytically ! ! A19 A(1,4,2) 106.9632 calculate D2E/DX2 analytically ! ! A20 A(1,4,6) 126.3894 calculate D2E/DX2 analytically ! ! A21 A(1,4,19) 107.2878 calculate D2E/DX2 analytically ! ! A22 A(2,4,6) 91.0098 calculate D2E/DX2 analytically ! ! A23 A(2,4,19) 99.2958 calculate D2E/DX2 analytically ! ! A24 A(6,4,19) 119.2487 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 106.4391 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 110.8156 calculate D2E/DX2 analytically ! ! A27 A(3,9,12) 112.8484 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 105.4165 calculate D2E/DX2 analytically ! ! A29 A(10,9,12) 109.215 calculate D2E/DX2 analytically ! ! A30 A(11,9,12) 111.6847 calculate D2E/DX2 analytically ! ! A31 A(2,12,9) 112.8482 calculate D2E/DX2 analytically ! ! A32 A(2,12,13) 106.4385 calculate D2E/DX2 analytically ! ! A33 A(2,12,14) 110.8158 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.2148 calculate D2E/DX2 analytically ! ! A35 A(9,12,14) 111.6852 calculate D2E/DX2 analytically ! ! A36 A(13,12,14) 105.4168 calculate D2E/DX2 analytically ! ! A37 A(2,15,16) 118.5767 calculate D2E/DX2 analytically ! ! A38 A(2,15,17) 120.1769 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 119.6465 calculate D2E/DX2 analytically ! ! A40 A(3,16,15) 118.5764 calculate D2E/DX2 analytically ! ! A41 A(3,16,18) 120.1767 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 119.6464 calculate D2E/DX2 analytically ! ! A43 A(4,19,22) 130.4406 calculate D2E/DX2 analytically ! ! A44 A(4,19,23) 108.0564 calculate D2E/DX2 analytically ! ! A45 A(22,19,23) 121.4917 calculate D2E/DX2 analytically ! ! A46 A(1,20,21) 130.4395 calculate D2E/DX2 analytically ! ! A47 A(1,20,23) 108.0566 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 121.4927 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 108.8127 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,7) 179.1015 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,9) -62.5829 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,16) 58.1755 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 50.3648 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,9) 168.6803 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,16) -70.5613 calculate D2E/DX2 analytically ! ! D7 D(20,1,3,7) -69.507 calculate D2E/DX2 analytically ! ! D8 D(20,1,3,9) 48.8086 calculate D2E/DX2 analytically ! ! D9 D(20,1,3,16) 169.5669 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,2) -0.0032 calculate D2E/DX2 analytically ! ! D11 D(3,1,4,6) -104.3439 calculate D2E/DX2 analytically ! ! D12 D(3,1,4,19) 105.7685 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,2) 104.346 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,6) 0.0053 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,19) -149.8823 calculate D2E/DX2 analytically ! ! D16 D(20,1,4,2) -105.7751 calculate D2E/DX2 analytically ! ! D17 D(20,1,4,6) 149.8842 calculate D2E/DX2 analytically ! ! D18 D(20,1,4,19) -0.0034 calculate D2E/DX2 analytically ! ! D19 D(3,1,20,21) 71.9119 calculate D2E/DX2 analytically ! ! D20 D(3,1,20,23) -106.854 calculate D2E/DX2 analytically ! ! D21 D(4,1,20,21) -176.9511 calculate D2E/DX2 analytically ! ! D22 D(4,1,20,23) 4.2831 calculate D2E/DX2 analytically ! ! D23 D(5,1,20,21) -24.5324 calculate D2E/DX2 analytically ! ! D24 D(5,1,20,23) 156.7017 calculate D2E/DX2 analytically ! ! D25 D(8,2,4,1) -179.0961 calculate D2E/DX2 analytically ! ! D26 D(8,2,4,6) -50.3604 calculate D2E/DX2 analytically ! ! D27 D(8,2,4,19) 69.5117 calculate D2E/DX2 analytically ! ! D28 D(12,2,4,1) 62.5881 calculate D2E/DX2 analytically ! ! D29 D(12,2,4,6) -168.6763 calculate D2E/DX2 analytically ! ! D30 D(12,2,4,19) -48.8042 calculate D2E/DX2 analytically ! ! D31 D(15,2,4,1) -58.1699 calculate D2E/DX2 analytically ! ! D32 D(15,2,4,6) 70.5657 calculate D2E/DX2 analytically ! ! D33 D(15,2,4,19) -169.5622 calculate D2E/DX2 analytically ! ! D34 D(4,2,12,9) -67.1234 calculate D2E/DX2 analytically ! ! D35 D(4,2,12,13) 173.0966 calculate D2E/DX2 analytically ! ! D36 D(4,2,12,14) 58.9738 calculate D2E/DX2 analytically ! ! D37 D(8,2,12,9) -171.1953 calculate D2E/DX2 analytically ! ! D38 D(8,2,12,13) 69.0246 calculate D2E/DX2 analytically ! ! D39 D(8,2,12,14) -45.0982 calculate D2E/DX2 analytically ! ! D40 D(15,2,12,9) 33.6831 calculate D2E/DX2 analytically ! ! D41 D(15,2,12,13) -86.0969 calculate D2E/DX2 analytically ! ! D42 D(15,2,12,14) 159.7803 calculate D2E/DX2 analytically ! ! D43 D(4,2,15,16) 67.7292 calculate D2E/DX2 analytically ! ! D44 D(4,2,15,17) -97.8033 calculate D2E/DX2 analytically ! ! D45 D(8,2,15,16) 170.1751 calculate D2E/DX2 analytically ! ! D46 D(8,2,15,17) 4.6426 calculate D2E/DX2 analytically ! ! D47 D(12,2,15,16) -35.5869 calculate D2E/DX2 analytically ! ! D48 D(12,2,15,17) 158.8806 calculate D2E/DX2 analytically ! ! D49 D(1,3,9,10) -173.0893 calculate D2E/DX2 analytically ! ! D50 D(1,3,9,11) -58.9666 calculate D2E/DX2 analytically ! ! D51 D(1,3,9,12) 67.13 calculate D2E/DX2 analytically ! ! D52 D(7,3,9,10) -69.0155 calculate D2E/DX2 analytically ! ! D53 D(7,3,9,11) 45.1072 calculate D2E/DX2 analytically ! ! D54 D(7,3,9,12) 171.2038 calculate D2E/DX2 analytically ! ! D55 D(16,3,9,10) 86.1008 calculate D2E/DX2 analytically ! ! D56 D(16,3,9,11) -159.7765 calculate D2E/DX2 analytically ! ! D57 D(16,3,9,12) -33.6799 calculate D2E/DX2 analytically ! ! D58 D(1,3,16,15) -67.7298 calculate D2E/DX2 analytically ! ! D59 D(1,3,16,18) 97.8005 calculate D2E/DX2 analytically ! ! D60 D(7,3,16,15) -170.1779 calculate D2E/DX2 analytically ! ! D61 D(7,3,16,18) -4.6476 calculate D2E/DX2 analytically ! ! D62 D(9,3,16,15) 35.5897 calculate D2E/DX2 analytically ! ! D63 D(9,3,16,18) -158.8801 calculate D2E/DX2 analytically ! ! D64 D(1,4,19,22) 176.956 calculate D2E/DX2 analytically ! ! D65 D(1,4,19,23) -4.2773 calculate D2E/DX2 analytically ! ! D66 D(2,4,19,22) -71.9087 calculate D2E/DX2 analytically ! ! D67 D(2,4,19,23) 106.858 calculate D2E/DX2 analytically ! ! D68 D(6,4,19,22) 24.5293 calculate D2E/DX2 analytically ! ! D69 D(6,4,19,23) -156.704 calculate D2E/DX2 analytically ! ! D70 D(3,9,12,2) -0.0027 calculate D2E/DX2 analytically ! ! D71 D(3,9,12,13) 118.1647 calculate D2E/DX2 analytically ! ! D72 D(3,9,12,14) -125.6321 calculate D2E/DX2 analytically ! ! D73 D(10,9,12,2) -118.171 calculate D2E/DX2 analytically ! ! D74 D(10,9,12,13) -0.0037 calculate D2E/DX2 analytically ! ! D75 D(10,9,12,14) 116.1995 calculate D2E/DX2 analytically ! ! D76 D(11,9,12,2) 125.6264 calculate D2E/DX2 analytically ! ! D77 D(11,9,12,13) -116.2063 calculate D2E/DX2 analytically ! ! D78 D(11,9,12,14) -0.0031 calculate D2E/DX2 analytically ! ! D79 D(2,15,16,3) -0.003 calculate D2E/DX2 analytically ! ! D80 D(2,15,16,18) -165.6118 calculate D2E/DX2 analytically ! ! D81 D(17,15,16,3) 165.608 calculate D2E/DX2 analytically ! ! D82 D(17,15,16,18) -0.0007 calculate D2E/DX2 analytically ! ! D83 D(4,19,23,20) 7.0317 calculate D2E/DX2 analytically ! ! D84 D(22,19,23,20) -174.069 calculate D2E/DX2 analytically ! ! D85 D(1,20,23,19) -7.0338 calculate D2E/DX2 analytically ! ! D86 D(21,20,23,19) 174.0677 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 -0.371152 0.698933 -1.135915 2 6 0 1.404091 -1.367438 0.147908 3 6 0 1.404383 1.367114 0.147613 4 6 0 -0.371400 -0.698954 -1.135758 5 1 0 -0.052114 1.339564 -1.944908 6 1 0 -0.052523 -1.339903 -1.944558 7 1 0 1.282684 2.442224 0.038550 8 1 0 1.282082 -2.442531 0.039023 9 6 0 0.976456 0.779217 1.476169 10 1 0 1.696409 1.140584 2.222176 11 1 0 0.008864 1.183391 1.786354 12 6 0 0.976325 -0.779174 1.476346 13 1 0 1.696267 -1.140491 2.222392 14 1 0 0.008685 -1.183124 1.786676 15 6 0 2.357166 -0.702080 -0.616882 16 6 0 2.357341 0.701377 -0.617011 17 1 0 2.924230 -1.240247 -1.373123 18 1 0 2.924550 1.239262 -1.373345 19 6 0 -1.479041 -1.138298 -0.258963 20 6 0 -1.478710 1.138843 -0.259268 21 8 0 -1.879640 2.243028 -0.003964 22 8 0 -1.880297 -2.242288 -0.003326 23 8 0 -2.051436 0.000444 0.320807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011573 0.000000 3 C 2.290509 2.734552 0.000000 4 C 1.397887 2.290641 3.011491 0.000000 5 H 1.080122 3.718639 2.549664 2.216354 0.000000 6 H 2.216367 2.549685 3.718561 1.080119 2.679468 7 H 2.674622 3.813165 1.087459 3.739250 2.632803 8 H 3.739312 1.087459 3.813153 2.674728 4.474405 9 C 2.940318 2.560327 1.514531 3.289964 3.616036 10 H 3.968203 3.267753 2.107227 4.351488 4.523441 11 H 2.986430 3.337348 2.160254 3.496650 3.735027 12 C 3.290046 1.514525 2.560335 2.940389 4.153520 13 H 4.351542 2.107215 3.267718 3.968295 5.154988 14 H 3.496849 2.160252 3.337396 2.986553 4.504706 15 C 3.110618 1.391387 2.402875 2.777465 3.425871 16 C 2.777398 2.402870 1.391397 3.110635 2.824193 17 H 3.830957 2.154191 3.379483 3.348211 3.980074 18 H 3.348131 3.379481 2.154198 3.830981 3.032701 19 C 2.317731 2.920701 3.841422 1.479412 3.319387 20 C 1.479431 3.841585 2.920596 2.317729 2.217397 21 O 2.437432 4.882767 3.402206 3.494424 2.814847 22 O 3.494432 3.402269 4.882590 2.437427 4.465609 23 O 2.330940 3.720438 3.720278 2.330935 3.305147 6 7 8 9 10 6 H 0.000000 7 H 4.474369 0.000000 8 H 2.632784 4.884755 0.000000 9 C 4.153413 2.219486 3.540968 0.000000 10 H 5.154925 2.575589 4.216223 1.097927 0.000000 11 H 4.504497 2.502419 4.221559 1.093529 1.743439 12 C 3.616011 3.540978 2.219491 1.558391 2.181801 13 H 4.523439 4.216167 2.575647 2.181801 2.281075 14 H 3.735028 4.221631 2.502386 2.209928 2.904771 15 C 2.824206 3.386849 2.148298 2.912295 3.448515 16 C 3.425879 2.148301 3.386845 2.508846 2.948003 17 H 3.032743 4.271778 2.477155 3.998815 4.483534 18 H 3.980118 2.477153 4.271777 3.482304 3.800768 19 C 2.217392 4.531642 3.068162 3.566092 4.629561 20 C 3.319397 3.068028 4.531797 3.028021 4.029757 21 O 4.465608 3.168876 5.652679 3.534235 4.354216 22 O 2.814860 5.652509 3.168995 4.413551 5.402731 23 O 3.305157 4.142260 4.142447 3.333089 4.354476 11 12 13 14 15 11 H 0.000000 12 C 2.209921 0.000000 13 H 2.904804 1.097930 0.000000 14 H 2.366516 1.093530 1.743445 0.000000 15 C 3.852929 2.508838 2.947959 3.394680 0.000000 16 C 3.394680 2.912282 3.448435 3.852953 1.403457 17 H 4.935148 3.482298 3.800733 4.299767 1.087698 18 H 4.299773 3.998801 4.483439 4.935176 2.159391 19 C 3.433281 3.028051 4.029852 2.529817 3.877483 20 C 2.529709 3.566279 4.629738 3.433622 4.269757 21 O 2.809717 4.413792 5.402959 4.302403 5.196137 22 O 4.301995 3.534179 4.354261 2.809659 4.550250 23 O 2.791420 3.333229 4.354657 2.791721 4.561641 16 17 18 19 20 16 C 0.000000 17 H 2.159392 0.000000 18 H 1.087698 2.479509 0.000000 19 C 4.269711 4.543186 5.127012 0.000000 20 C 3.877453 5.127048 4.543121 2.277141 0.000000 21 O 4.550222 6.089743 5.095389 3.414508 1.202143 22 O 5.196090 5.095479 6.089721 1.202145 3.414502 23 O 4.561593 5.400553 5.400487 1.400180 1.400162 21 22 23 21 O 0.000000 22 O 4.485316 0.000000 23 O 2.272481 2.272487 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -0.413898 0.698970 -1.113157 2 6 0 1.410638 -1.367218 0.099900 3 6 0 1.410350 1.367333 0.100039 4 6 0 -0.413849 -0.698917 -1.113217 5 1 0 -0.126885 1.339794 -1.933908 6 1 0 -0.126722 -1.339673 -1.933977 7 1 0 1.284254 2.442434 -0.004006 8 1 0 1.284687 -2.442321 -0.004303 9 6 0 1.034846 0.779140 1.444222 10 1 0 1.783356 1.140546 2.161553 11 1 0 0.080044 1.183059 1.792088 12 6 0 1.035046 -0.779252 1.444151 13 1 0 1.783697 -1.140529 2.161403 14 1 0 0.080370 -1.183457 1.792031 15 6 0 2.332927 -0.701538 -0.701480 16 6 0 2.332805 0.701919 -0.701388 17 1 0 2.870086 -1.239467 -1.479413 18 1 0 2.869881 1.240041 -1.479244 19 6 0 -1.486250 -1.138633 -0.193835 20 6 0 -1.486405 1.138507 -0.193782 21 8 0 -1.877270 2.242567 0.077190 22 8 0 -1.876969 -2.242749 0.077124 23 8 0 -2.035764 -0.000104 0.408068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576467 0.6606274 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1687610598 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.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=274795118. 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) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.05D-12 4.17D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.40D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.385480 -0.016541 0.099031 0.356868 0.365869 -0.031302 2 C -0.016541 4.979772 -0.022523 0.099016 0.000915 -0.010205 3 C 0.099031 -0.022523 4.979791 -0.016545 -0.010210 0.000915 4 C 0.356868 0.099016 -0.016545 5.385452 -0.031303 0.365869 5 H 0.365869 0.000915 -0.010210 -0.031303 0.528290 -0.002775 6 H -0.031302 -0.010205 0.000915 0.365869 -0.002775 0.528284 7 H -0.011802 0.000205 0.364985 0.001323 -0.000684 -0.000033 8 H 0.001322 0.364986 0.000205 -0.011799 -0.000033 -0.000684 9 C -0.004651 -0.033531 0.381302 -0.009482 0.000909 0.000096 10 H 0.001864 0.001986 -0.038407 0.000118 -0.000035 0.000005 11 H -0.008218 0.001458 -0.031110 0.000913 0.000148 -0.000021 12 C -0.009481 0.381307 -0.033533 -0.004647 0.000096 0.000908 13 H 0.000118 -0.038410 0.001985 0.001864 0.000005 -0.000035 14 H 0.000913 -0.031107 0.001458 -0.008216 -0.000021 0.000148 15 C -0.028570 0.538869 -0.039100 -0.010270 -0.000017 -0.004737 16 C -0.010277 -0.039102 0.538860 -0.028571 -0.004739 -0.000017 17 H -0.000162 -0.048888 0.005577 0.000789 -0.000002 0.000777 18 H 0.000789 0.005577 -0.048888 -0.000162 0.000777 -0.000003 19 C -0.029129 -0.001984 -0.000147 0.327347 0.004091 -0.029702 20 C 0.327322 -0.000146 -0.001985 -0.029126 -0.029702 0.004091 21 O -0.074054 0.000013 -0.000623 0.003832 0.000191 -0.000034 22 O 0.003832 -0.000623 0.000013 -0.074053 -0.000034 0.000190 23 O -0.098224 -0.001346 -0.001347 -0.098226 0.002657 0.002657 7 8 9 10 11 12 1 C -0.011802 0.001322 -0.004651 0.001864 -0.008218 -0.009481 2 C 0.000205 0.364986 -0.033531 0.001986 0.001458 0.381307 3 C 0.364985 0.000205 0.381302 -0.038407 -0.031110 -0.033533 4 C 0.001323 -0.011799 -0.009482 0.000118 0.000913 -0.004647 5 H -0.000684 -0.000033 0.000909 -0.000035 0.000148 0.000096 6 H -0.000033 -0.000684 0.000096 0.000005 -0.000021 0.000908 7 H 0.562648 -0.000003 -0.045513 -0.000810 -0.000898 0.004806 8 H -0.000003 0.562648 0.004806 -0.000103 -0.000129 -0.045514 9 C -0.045513 0.004806 5.081268 0.376814 0.360087 0.321512 10 H -0.000810 -0.000103 0.376814 0.572290 -0.035937 -0.032829 11 H -0.000898 -0.000129 0.360087 -0.035937 0.544452 -0.026268 12 C 0.004806 -0.045514 0.321512 -0.032829 -0.026268 5.081254 13 H -0.000103 -0.000809 -0.032830 -0.012212 0.003827 0.376816 14 H -0.000129 -0.000899 -0.026268 0.003827 -0.008526 0.360087 15 C 0.006560 -0.039222 -0.029368 0.001709 0.000809 -0.031818 16 C -0.039221 0.006560 -0.031818 -0.006105 0.003525 -0.029366 17 H -0.000125 -0.006821 -0.000144 -0.000004 0.000013 0.005151 18 H -0.006821 -0.000125 0.005151 -0.000045 -0.000168 -0.000144 19 C -0.000007 -0.000329 0.000600 -0.000058 -0.000192 -0.004081 20 C -0.000329 -0.000007 -0.004081 0.000185 0.007961 0.000600 21 O 0.002158 0.000000 -0.003706 -0.000021 0.004244 0.000024 22 O 0.000000 0.002157 0.000024 -0.000001 -0.000014 -0.003707 23 O 0.000042 0.000042 0.001222 0.000040 -0.000002 0.001221 13 14 15 16 17 18 1 C 0.000118 0.000913 -0.028570 -0.010277 -0.000162 0.000789 2 C -0.038410 -0.031107 0.538869 -0.039102 -0.048888 0.005577 3 C 0.001985 0.001458 -0.039100 0.538860 0.005577 -0.048888 4 C 0.001864 -0.008216 -0.010270 -0.028571 0.000789 -0.000162 5 H 0.000005 -0.000021 -0.000017 -0.004739 -0.000002 0.000777 6 H -0.000035 0.000148 -0.004737 -0.000017 0.000777 -0.000003 7 H -0.000103 -0.000129 0.006560 -0.039221 -0.000125 -0.006821 8 H -0.000809 -0.000899 -0.039222 0.006560 -0.006821 -0.000125 9 C -0.032830 -0.026268 -0.029368 -0.031818 -0.000144 0.005151 10 H -0.012212 0.003827 0.001709 -0.006105 -0.000004 -0.000045 11 H 0.003827 -0.008526 0.000809 0.003525 0.000013 -0.000168 12 C 0.376816 0.360087 -0.031818 -0.029366 0.005151 -0.000144 13 H 0.572293 -0.035938 -0.006106 0.001710 -0.000045 -0.000004 14 H -0.035938 0.544451 0.003525 0.000809 -0.000168 0.000013 15 C -0.006106 0.003525 4.899067 0.514810 0.370493 -0.047984 16 C 0.001710 0.000809 0.514810 4.899079 -0.047984 0.370493 17 H -0.000045 -0.000168 0.370493 -0.047984 0.585945 -0.006812 18 H -0.000004 0.000013 -0.047984 0.370493 -0.006812 0.585945 19 C 0.000185 0.007959 0.000628 0.000411 -0.000021 0.000006 20 C -0.000058 -0.000192 0.000412 0.000629 0.000006 -0.000021 21 O -0.000001 -0.000013 0.000003 0.000156 0.000000 -0.000001 22 O -0.000021 0.004246 0.000156 0.000003 -0.000001 0.000000 23 O 0.000040 -0.000003 -0.000002 -0.000002 0.000000 0.000000 19 20 21 22 23 1 C -0.029129 0.327322 -0.074054 0.003832 -0.098224 2 C -0.001984 -0.000146 0.000013 -0.000623 -0.001346 3 C -0.000147 -0.001985 -0.000623 0.000013 -0.001347 4 C 0.327347 -0.029126 0.003832 -0.074053 -0.098226 5 H 0.004091 -0.029702 0.000191 -0.000034 0.002657 6 H -0.029702 0.004091 -0.000034 0.000190 0.002657 7 H -0.000007 -0.000329 0.002158 0.000000 0.000042 8 H -0.000329 -0.000007 0.000000 0.002157 0.000042 9 C 0.000600 -0.004081 -0.003706 0.000024 0.001222 10 H -0.000058 0.000185 -0.000021 -0.000001 0.000040 11 H -0.000192 0.007961 0.004244 -0.000014 -0.000002 12 C -0.004081 0.000600 0.000024 -0.003707 0.001221 13 H 0.000185 -0.000058 -0.000001 -0.000021 0.000040 14 H 0.007959 -0.000192 -0.000013 0.004246 -0.000003 15 C 0.000628 0.000412 0.000003 0.000156 -0.000002 16 C 0.000411 0.000629 0.000156 0.000003 -0.000002 17 H -0.000021 0.000006 0.000000 -0.000001 0.000000 18 H 0.000006 -0.000021 -0.000001 0.000000 0.000000 19 C 4.324115 -0.024533 -0.000009 0.590952 0.209088 20 C -0.024533 4.324135 0.590956 -0.000008 0.209086 21 O -0.000009 0.590956 7.998488 -0.000030 -0.063851 22 O 0.590952 -0.000008 -0.000030 7.998496 -0.063852 23 O 0.209088 0.209086 -0.063851 -0.063852 8.376182 Mulliken charges: 1 1 C -0.220999 2 C -0.129697 3 C -0.129705 4 C -0.220992 5 H 0.175610 6 H 0.175610 7 H 0.163751 8 H 0.163749 9 C -0.312394 10 H 0.167731 11 H 0.184047 12 C -0.312393 13 H 0.167730 14 H 0.184045 15 C -0.099846 16 C -0.099842 17 H 0.142426 18 H 0.142426 19 C 0.624808 20 C 0.624807 21 O -0.457723 22 O -0.457727 23 O -0.475420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045389 2 C 0.034052 3 C 0.034046 4 C -0.045383 9 C 0.039383 12 C 0.039382 15 C 0.042580 16 C 0.042584 19 C 0.624808 20 C 0.624807 21 O -0.457723 22 O -0.457727 23 O -0.475420 APT charges: 1 1 C -0.129683 2 C 0.073279 3 C 0.073218 4 C -0.129791 5 H 0.019711 6 H 0.019732 7 H 0.003953 8 H 0.003946 9 C 0.047673 10 H -0.011304 11 H 0.012524 12 C 0.047665 13 H -0.011307 14 H 0.012523 15 C -0.068612 16 C -0.068589 17 H 0.031952 18 H 0.031953 19 C 1.096913 20 C 1.096874 21 O -0.700602 22 O -0.700614 23 O -0.751415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109972 2 C 0.077226 3 C 0.077171 4 C -0.110059 9 C 0.048893 12 C 0.048881 15 C -0.036659 16 C -0.036636 19 C 1.096913 20 C 1.096874 21 O -0.700602 22 O -0.700614 23 O -0.751415 Electronic spatial extent (au): = 1897.9438 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0003 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0041 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0036 XXZ= -10.7806 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0828 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9048 YYYY= -844.9271 ZZZZ= -410.9031 XXXY= 0.0061 XXXZ= -8.2062 YYYX= -0.0029 YYYZ= -0.0010 ZZZX= -4.2243 ZZZY= 0.0008 XXYY= -374.7284 XXZZ= -253.6022 YYZZ= -189.1904 XXYZ= -0.0019 YYXZ= -0.9412 ZZXY= -0.0003 N-N= 8.141687610598D+02 E-N=-3.055690600665D+03 KE= 6.071047522968D+02 Exact polarizability: 125.188 0.000 122.750 -4.415 0.000 86.867 Approx polarizability: 224.821 0.002 242.576 -7.546 0.001 134.570 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 --- -448.4458 -13.9174 -11.8019 0.0008 0.0008 0.0009 Low frequencies --- 2.9299 53.3059 109.0907 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1573196 16.5046947 7.6597449 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 -- -448.4458 53.1913 109.0862 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5127 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 0.05 -0.09 0.00 2 6 0.33 -0.09 0.18 -0.10 0.04 0.11 0.26 -0.02 0.11 3 6 0.33 0.09 0.18 0.10 0.04 -0.11 -0.26 -0.02 -0.11 4 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 -0.05 -0.09 0.00 5 1 0.12 0.07 0.04 -0.06 0.06 0.04 -0.02 -0.12 -0.05 6 1 0.12 -0.07 0.04 0.06 0.06 -0.04 0.02 -0.12 0.05 7 1 0.19 0.07 0.10 0.17 0.04 -0.21 -0.39 -0.03 -0.14 8 1 0.19 -0.07 0.10 -0.17 0.04 0.21 0.39 -0.03 0.14 9 6 0.01 0.00 0.02 0.10 0.19 -0.05 -0.07 0.01 -0.04 10 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.15 11 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 -0.07 -0.06 0.04 12 6 0.01 0.00 0.02 -0.10 0.19 0.05 0.07 0.01 0.04 13 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.15 14 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 0.07 -0.06 -0.04 15 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 0.12 0.09 0.05 16 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 -0.12 0.09 -0.05 17 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 0.21 0.12 0.09 18 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 -0.21 0.12 -0.09 19 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.08 -0.03 -0.04 20 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.08 -0.03 0.04 21 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.24 0.01 0.10 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.24 0.01 -0.10 23 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.02 0.00 4 5 6 A A A Frequencies -- 135.6727 161.5935 181.6367 Red. masses -- 8.0304 6.4355 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 2 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 3 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 4 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 5 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 6 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 7 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 8 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 9 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 10 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 11 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 12 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 13 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 14 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 15 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 16 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 17 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 18 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 19 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 20 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 21 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 22 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 23 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 7 8 9 A A A Frequencies -- 223.4312 237.9257 364.2110 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 -0.03 0.00 0.03 0.09 -0.01 0.14 2 6 0.02 0.02 -0.02 0.07 0.00 -0.09 0.11 -0.02 0.04 3 6 -0.02 0.02 0.02 0.07 0.00 -0.09 0.11 0.02 0.04 4 6 -0.02 -0.02 -0.01 -0.03 0.00 0.03 0.09 0.01 0.14 5 1 0.02 -0.02 0.02 -0.06 -0.01 0.01 0.11 0.00 0.15 6 1 -0.02 -0.02 -0.02 -0.06 0.01 0.01 0.11 0.00 0.15 7 1 -0.07 0.01 0.03 0.11 0.00 -0.11 0.17 0.03 0.08 8 1 0.07 0.01 -0.03 0.11 0.00 -0.11 0.17 -0.03 0.08 9 6 0.16 -0.02 0.06 -0.12 0.00 -0.15 -0.14 0.00 -0.04 10 1 0.41 -0.22 -0.10 -0.22 -0.01 -0.04 -0.32 0.00 0.15 11 1 0.32 0.14 0.30 -0.16 0.01 -0.27 -0.21 0.01 -0.25 12 6 -0.16 -0.02 -0.06 -0.12 0.00 -0.15 -0.14 0.00 -0.04 13 1 -0.41 -0.22 0.10 -0.22 0.02 -0.04 -0.32 0.00 0.15 14 1 -0.32 0.14 -0.30 -0.16 -0.01 -0.27 -0.21 -0.01 -0.25 15 6 0.04 0.05 0.02 0.22 0.00 0.07 -0.08 0.00 -0.13 16 6 -0.04 0.05 -0.02 0.22 0.00 0.07 -0.08 0.00 -0.13 17 1 0.09 0.06 0.06 0.40 0.00 0.20 -0.22 -0.01 -0.22 18 1 -0.09 0.06 -0.06 0.40 0.00 0.20 -0.22 0.01 -0.22 19 6 -0.01 -0.01 0.00 -0.04 0.00 0.05 0.03 0.00 0.05 20 6 0.01 -0.01 0.00 -0.04 0.00 0.05 0.03 0.00 0.05 21 8 0.00 -0.01 -0.04 -0.07 -0.02 0.06 0.04 0.02 -0.05 22 8 0.00 -0.01 0.04 -0.07 0.02 0.06 0.04 -0.02 -0.05 23 8 0.00 0.00 0.00 -0.03 0.00 0.05 -0.05 0.00 0.02 10 11 12 A A A Frequencies -- 406.8907 414.2849 527.9576 Red. masses -- 9.8376 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.03 0.09 0.26 0.02 0.26 -0.02 -0.01 0.01 2 6 -0.06 0.00 -0.05 0.02 0.02 -0.03 -0.01 -0.01 -0.14 3 6 -0.06 0.00 -0.05 -0.02 0.02 0.03 0.01 -0.01 0.14 4 6 -0.18 0.03 0.09 -0.26 0.02 -0.26 0.02 -0.01 -0.01 5 1 -0.24 0.01 0.10 0.22 0.15 0.34 0.03 0.02 0.06 6 1 -0.24 -0.01 0.10 -0.22 0.15 -0.34 -0.03 0.02 -0.06 7 1 -0.12 -0.01 -0.10 0.07 0.03 -0.01 0.03 -0.03 -0.07 8 1 -0.12 0.01 -0.10 -0.07 0.03 0.01 -0.03 -0.03 0.07 9 6 0.04 0.00 -0.03 -0.03 0.10 0.04 -0.03 0.12 0.14 10 1 0.12 -0.01 -0.11 -0.08 0.12 0.08 -0.12 0.08 0.26 11 1 0.08 0.00 0.08 -0.07 0.06 0.00 -0.09 0.06 0.06 12 6 0.04 0.00 -0.03 0.03 0.10 -0.04 0.03 0.12 -0.14 13 1 0.12 0.01 -0.11 0.08 0.12 -0.08 0.12 0.08 -0.26 14 1 0.08 0.00 0.08 0.07 0.06 0.00 0.09 0.06 -0.06 15 6 0.06 0.00 0.08 -0.07 0.00 -0.10 0.21 -0.13 0.03 16 6 0.06 0.00 0.08 0.07 0.00 0.10 -0.21 -0.13 -0.03 17 1 0.18 0.01 0.15 -0.14 0.04 -0.18 0.48 -0.07 0.18 18 1 0.18 -0.01 0.15 0.14 0.04 0.18 -0.48 -0.07 -0.18 19 6 -0.07 -0.02 0.10 -0.13 -0.07 -0.11 0.01 0.01 -0.02 20 6 -0.07 0.02 0.10 0.13 -0.07 0.11 -0.01 0.01 0.02 21 8 0.26 0.23 -0.26 0.03 -0.05 -0.13 -0.01 0.01 0.00 22 8 0.26 -0.23 -0.26 -0.03 -0.05 0.13 0.01 0.01 0.00 23 8 -0.21 0.00 0.24 0.00 -0.05 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 559.1754 592.3648 601.3758 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.06 -0.05 0.02 -0.04 -0.21 0.12 0.04 2 6 -0.13 0.06 0.02 0.01 0.33 0.02 0.05 -0.02 0.01 3 6 0.13 0.06 -0.02 0.01 -0.33 0.02 -0.05 -0.02 -0.01 4 6 0.00 0.06 -0.06 -0.05 -0.02 -0.04 0.21 0.12 -0.04 5 1 -0.04 0.16 0.13 -0.07 -0.02 -0.09 -0.40 0.33 0.13 6 1 0.04 0.16 -0.13 -0.07 0.02 -0.09 0.40 0.33 -0.13 7 1 0.00 0.05 0.07 0.04 -0.32 0.09 0.04 -0.01 0.00 8 1 0.00 0.05 -0.07 0.04 0.32 0.09 -0.04 -0.01 0.00 9 6 0.01 -0.11 -0.08 -0.06 -0.06 0.20 -0.01 0.02 0.01 10 1 -0.18 -0.07 0.09 -0.14 0.12 0.20 0.07 0.01 -0.06 11 1 -0.06 -0.12 -0.27 -0.10 0.04 -0.03 0.03 0.03 0.10 12 6 -0.01 -0.11 0.08 -0.06 0.06 0.20 0.01 0.03 -0.01 13 1 0.18 -0.07 -0.09 -0.14 -0.12 0.20 -0.07 0.01 0.06 14 1 0.06 -0.12 0.27 -0.10 -0.04 -0.03 -0.03 0.03 -0.10 15 6 0.06 0.08 0.21 0.15 0.03 -0.18 -0.02 -0.04 -0.07 16 6 -0.06 0.08 -0.21 0.15 -0.03 -0.18 0.02 -0.04 0.07 17 1 0.21 -0.04 0.39 0.04 -0.22 -0.08 -0.10 0.00 -0.16 18 1 -0.21 -0.04 -0.39 0.04 0.22 -0.08 0.10 0.00 0.16 19 6 -0.03 -0.04 -0.06 -0.06 -0.07 -0.05 0.15 -0.11 -0.10 20 6 0.03 -0.04 0.06 -0.06 0.07 -0.05 -0.15 -0.11 0.10 21 8 0.04 0.00 -0.06 0.00 0.09 0.02 0.14 0.06 -0.12 22 8 -0.04 0.00 0.06 0.00 -0.09 0.02 -0.14 0.06 0.12 23 8 0.00 -0.05 0.00 0.04 0.00 0.02 0.00 -0.13 0.00 16 17 18 A A A Frequencies -- 627.5824 708.7073 732.6305 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6660 5.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.13 0.35 -0.15 0.06 0.02 0.07 2 6 0.02 -0.13 0.01 0.03 0.01 -0.01 0.00 -0.04 0.01 3 6 0.02 0.13 0.01 -0.03 0.01 0.01 0.00 0.04 0.01 4 6 0.00 -0.05 0.06 -0.13 0.35 0.15 0.06 -0.02 0.07 5 1 0.25 -0.22 -0.07 -0.01 0.28 -0.26 0.30 0.01 0.16 6 1 0.25 0.22 -0.07 0.01 0.28 0.26 0.30 -0.01 0.16 7 1 0.13 0.14 0.05 0.16 0.04 0.08 0.22 0.08 0.15 8 1 0.13 -0.14 0.05 -0.16 0.04 -0.08 0.22 -0.08 0.15 9 6 0.02 0.02 -0.07 -0.01 0.00 0.01 0.03 -0.01 -0.02 10 1 0.00 -0.03 -0.03 0.06 -0.01 -0.05 -0.02 0.03 0.02 11 1 0.01 -0.05 -0.03 0.02 0.00 0.09 -0.01 -0.06 -0.06 12 6 0.02 -0.02 -0.07 0.01 0.00 -0.01 0.03 0.01 -0.02 13 1 0.01 0.03 -0.03 -0.06 -0.01 0.05 -0.02 -0.03 0.02 14 1 0.01 0.05 -0.03 -0.02 0.00 -0.09 -0.01 0.06 -0.06 15 6 -0.06 0.00 0.03 0.05 -0.04 -0.01 -0.04 0.01 -0.02 16 6 -0.06 0.00 0.03 -0.05 -0.04 0.01 -0.04 -0.01 -0.02 17 1 0.04 0.07 0.05 0.07 -0.01 -0.01 0.23 -0.01 0.18 18 1 0.04 -0.07 0.05 -0.07 -0.01 0.01 0.23 0.01 0.18 19 6 -0.03 -0.35 -0.07 -0.09 -0.04 0.28 -0.29 0.07 -0.28 20 6 -0.03 0.35 -0.07 0.09 -0.04 -0.28 -0.28 -0.07 -0.28 21 8 -0.10 0.36 0.08 0.10 -0.17 -0.01 0.09 -0.03 0.05 22 8 -0.10 -0.36 0.08 -0.10 -0.17 0.01 0.09 0.03 0.05 23 8 0.21 0.00 -0.12 0.00 -0.11 0.00 0.08 0.00 0.19 19 20 21 A A A Frequencies -- 744.2747 764.9701 827.1880 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4149 5.6999 9.2252 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.12 -0.03 0.18 -0.02 -0.02 0.01 2 6 0.00 0.02 0.00 -0.03 -0.03 -0.01 0.01 0.06 0.03 3 6 0.00 -0.02 0.00 0.03 -0.03 0.01 0.01 -0.06 0.03 4 6 0.01 0.01 0.02 -0.12 -0.03 -0.18 -0.02 0.02 0.01 5 1 0.19 0.01 0.10 0.30 -0.07 0.23 0.32 0.08 0.22 6 1 0.19 -0.01 0.10 -0.30 -0.07 -0.23 0.32 -0.08 0.22 7 1 -0.38 -0.09 -0.23 -0.14 -0.05 -0.05 0.02 -0.06 0.08 8 1 -0.38 0.09 -0.23 0.14 -0.05 0.05 0.02 0.06 0.08 9 6 0.01 0.01 -0.02 0.04 0.01 0.02 -0.05 -0.04 -0.06 10 1 -0.04 0.01 0.03 -0.05 0.00 0.12 0.24 -0.28 -0.25 11 1 -0.02 -0.01 -0.07 -0.01 0.02 -0.14 0.15 0.21 0.21 12 6 0.01 -0.01 -0.02 -0.04 0.01 -0.02 -0.05 0.04 -0.06 13 1 -0.04 -0.01 0.03 0.05 0.00 -0.12 0.24 0.28 -0.25 14 1 -0.02 0.01 -0.07 0.01 0.02 0.14 0.15 -0.21 0.21 15 6 0.05 -0.01 0.05 -0.04 0.03 0.03 -0.01 0.00 0.00 16 6 0.05 0.01 0.05 0.04 0.03 -0.03 -0.01 0.00 0.00 17 1 -0.37 0.07 -0.30 0.06 -0.02 0.13 0.01 -0.07 0.07 18 1 -0.37 -0.07 -0.30 -0.06 -0.02 -0.13 0.01 0.07 0.07 19 6 -0.03 0.00 -0.03 0.36 -0.04 0.26 0.01 0.00 0.01 20 6 -0.03 0.00 -0.03 -0.36 -0.04 -0.27 0.01 0.00 0.01 21 8 0.00 0.00 0.01 0.07 0.05 0.07 0.00 0.00 0.00 22 8 0.00 0.00 0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 23 8 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 22 23 24 A A A Frequencies -- 838.1812 838.6156 873.7664 Red. masses -- 2.4910 1.6048 1.4845 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5351 0.6086 8.0500 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.03 0.03 0.07 0.02 -0.04 2 6 0.03 -0.10 -0.06 0.02 0.08 0.01 0.01 0.02 0.04 3 6 0.03 0.09 -0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 4 6 0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 5 1 -0.04 -0.03 -0.04 -0.10 -0.08 -0.07 -0.35 -0.10 -0.30 6 1 -0.04 0.03 -0.04 0.10 -0.08 0.07 -0.35 0.10 -0.30 7 1 0.01 0.08 -0.27 0.50 0.17 0.26 0.17 0.01 0.16 8 1 0.01 -0.08 -0.27 -0.50 0.17 -0.27 0.17 -0.01 0.15 9 6 -0.10 0.16 0.12 -0.03 -0.03 -0.05 -0.02 -0.03 -0.05 10 1 0.19 -0.13 -0.04 0.07 -0.04 -0.15 0.11 -0.18 -0.12 11 1 0.08 0.43 0.31 0.02 -0.03 0.10 0.08 0.10 0.08 12 6 -0.10 -0.16 0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 13 1 0.19 0.13 -0.04 -0.07 -0.04 0.15 0.11 0.18 -0.12 14 1 0.08 -0.42 0.31 -0.02 -0.03 -0.10 0.08 -0.10 0.08 15 6 0.05 -0.01 -0.05 0.10 -0.04 0.01 0.02 0.01 0.04 16 6 0.05 0.01 -0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 17 1 0.02 0.04 -0.11 -0.16 0.01 -0.20 -0.28 0.04 -0.19 18 1 0.02 -0.04 -0.11 0.16 0.01 0.20 -0.28 -0.04 -0.19 19 6 -0.02 0.00 -0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 20 6 -0.02 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 23 8 0.00 0.00 0.01 0.00 0.04 0.00 -0.05 0.00 0.06 25 26 27 A A A Frequencies -- 893.1473 897.7665 910.5079 Red. masses -- 3.7172 3.8675 2.6987 Frc consts -- 1.7471 1.8366 1.3182 IR Inten -- 2.8186 102.1605 17.0239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 2 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 3 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 4 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 5 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 6 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 7 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 8 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 9 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 10 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 11 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 12 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 13 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 14 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 15 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 16 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 17 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 18 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 19 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 20 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 21 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 22 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 28 29 30 A A A Frequencies -- 957.0658 981.1366 985.6686 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9229 8.9332 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 2 6 0.01 0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 3 6 -0.01 0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 4 6 0.08 -0.01 -0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 5 1 0.42 0.22 0.38 0.05 0.04 0.04 0.12 0.17 0.17 6 1 -0.42 0.22 -0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 7 1 -0.05 0.06 -0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 8 1 0.05 0.06 0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 9 6 -0.04 -0.02 0.02 0.01 0.03 0.07 0.01 0.05 0.01 10 1 0.04 -0.10 -0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 11 1 -0.01 -0.11 0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 12 6 0.04 -0.02 -0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 13 1 -0.04 -0.10 0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 14 1 0.01 -0.11 -0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 15 6 0.01 -0.03 0.01 0.04 0.04 0.13 0.01 0.04 0.05 16 6 -0.01 -0.03 -0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 17 1 -0.12 -0.11 -0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 18 1 0.12 -0.11 0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 19 6 -0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 20 6 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 0.01 21 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 31 32 33 A A A Frequencies -- 1023.5616 1026.6430 1054.1581 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1336 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.02 -0.02 0.01 -0.02 0.00 -0.03 2 6 -0.04 0.08 -0.04 0.06 0.12 0.03 0.08 0.02 0.06 3 6 0.04 0.08 0.04 0.06 -0.12 0.03 -0.08 0.02 -0.06 4 6 -0.03 0.01 0.00 0.02 0.02 0.01 0.02 0.00 0.03 5 1 -0.08 -0.06 -0.10 -0.05 -0.17 -0.14 0.20 0.03 0.07 6 1 0.08 -0.06 0.10 -0.05 0.17 -0.14 -0.20 0.03 -0.07 7 1 -0.47 -0.01 -0.29 0.03 -0.17 -0.33 0.21 0.07 0.11 8 1 0.47 -0.01 0.29 0.03 0.17 -0.33 -0.21 0.07 -0.11 9 6 0.05 -0.03 -0.07 0.03 0.14 -0.06 0.15 -0.01 0.01 10 1 -0.04 -0.03 0.03 0.00 0.14 -0.02 -0.22 0.06 0.36 11 1 0.03 -0.02 -0.14 0.04 0.31 -0.25 -0.04 -0.12 -0.39 12 6 -0.05 -0.03 0.07 0.03 -0.14 -0.06 -0.15 -0.01 -0.01 13 1 0.04 -0.03 -0.03 0.00 -0.14 -0.02 0.22 0.06 -0.36 14 1 -0.03 -0.02 0.14 0.04 -0.31 -0.25 0.04 -0.12 0.39 15 6 0.08 -0.06 -0.04 -0.11 0.09 0.05 0.02 -0.01 -0.05 16 6 -0.08 -0.06 0.04 -0.11 -0.09 0.05 -0.02 -0.01 0.05 17 1 -0.19 0.03 -0.29 0.08 0.04 0.24 0.05 0.00 -0.03 18 1 0.19 0.03 0.29 0.08 -0.04 0.24 -0.05 0.00 0.03 19 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 20 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8552 1074.9405 1114.3535 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0317 17.8872 0.9173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.02 0.07 0.06 -0.13 0.00 0.00 0.00 2 6 0.01 0.00 0.03 -0.01 0.00 -0.01 0.05 0.01 -0.06 3 6 0.01 0.00 0.03 0.01 0.00 0.01 0.05 -0.01 -0.06 4 6 0.02 -0.08 -0.02 -0.07 0.06 0.13 0.00 0.00 0.00 5 1 -0.29 0.56 0.23 0.60 -0.20 -0.14 -0.01 0.02 0.01 6 1 -0.29 -0.56 0.23 -0.60 -0.20 0.14 -0.01 -0.02 0.01 7 1 -0.13 -0.02 -0.03 -0.03 -0.01 0.02 0.08 -0.04 -0.35 8 1 -0.13 0.02 -0.03 0.03 -0.01 -0.02 0.08 0.04 -0.35 9 6 0.01 0.02 -0.02 -0.03 0.00 0.00 -0.02 -0.11 0.05 10 1 -0.01 -0.06 0.03 0.05 -0.02 -0.07 -0.01 -0.27 0.11 11 1 0.02 0.09 -0.06 0.01 0.04 0.08 -0.01 -0.15 0.12 12 6 0.01 -0.02 -0.02 0.03 0.00 0.00 -0.02 0.11 0.05 13 1 -0.01 0.06 0.03 -0.05 -0.02 0.07 -0.01 0.27 0.11 14 1 0.02 -0.09 -0.06 -0.01 0.04 -0.08 -0.01 0.15 0.12 15 6 -0.01 0.01 -0.01 -0.01 0.00 0.02 -0.05 0.10 0.03 16 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.05 -0.10 0.03 17 1 0.04 0.02 0.03 -0.01 -0.02 0.04 0.14 0.44 -0.07 18 1 0.04 -0.02 0.03 0.01 -0.02 -0.04 0.14 -0.44 -0.07 19 6 -0.03 0.01 0.01 0.10 -0.08 -0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 0.01 -0.10 -0.08 0.13 0.00 0.00 0.00 21 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.03 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4760 1186.6440 1233.3476 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.05 -0.03 0.05 -0.02 0.00 0.01 0.04 0.01 0.02 3 6 0.05 -0.03 -0.05 -0.02 0.00 0.01 0.04 -0.01 0.02 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 5 1 0.02 -0.02 -0.01 0.07 -0.06 -0.02 -0.07 0.04 0.02 6 1 -0.02 -0.02 0.01 0.07 0.06 -0.02 -0.07 -0.04 0.02 7 1 0.28 -0.05 -0.47 -0.16 0.02 0.36 -0.12 -0.03 0.05 8 1 -0.28 -0.05 0.47 -0.16 -0.02 0.36 -0.12 0.03 0.05 9 6 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.04 0.01 0.00 10 1 0.00 -0.11 0.04 -0.02 0.00 0.04 0.11 0.43 -0.36 11 1 -0.01 -0.05 0.04 0.05 0.27 -0.19 -0.06 -0.22 0.21 12 6 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.04 -0.01 0.00 13 1 0.00 -0.11 -0.04 -0.02 0.00 0.04 0.11 -0.43 -0.36 14 1 0.01 -0.05 -0.04 0.05 -0.27 -0.19 -0.06 0.22 0.21 15 6 0.02 0.03 -0.02 0.01 0.02 -0.01 0.00 0.02 -0.01 16 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.01 17 1 0.17 0.35 -0.15 0.18 0.40 -0.16 0.08 0.19 -0.07 18 1 -0.17 0.35 0.15 0.18 -0.40 -0.16 0.08 -0.19 -0.07 19 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 20 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1267.6259 1288.9931 1317.1745 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2877 1.8953 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.08 0.10 0.00 0.00 0.01 -0.01 0.03 -0.02 2 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 -0.05 0.02 0.10 3 6 -0.04 0.01 0.04 0.02 0.00 0.01 -0.05 -0.02 0.10 4 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 -0.01 -0.03 -0.02 5 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 0.12 -0.08 -0.06 6 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 0.12 0.08 -0.06 7 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 0.04 -0.01 0.01 8 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 0.04 0.01 0.01 9 6 0.02 0.03 -0.02 0.05 0.00 0.01 0.01 0.12 -0.08 10 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 -0.05 -0.28 0.19 11 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 -0.08 -0.42 0.30 12 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 0.01 -0.12 -0.08 13 1 -0.02 0.27 0.16 -0.04 0.48 0.21 -0.05 0.28 0.19 14 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 -0.08 0.42 0.30 15 6 0.03 0.02 -0.01 0.00 0.00 0.01 0.05 0.06 -0.05 16 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 17 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 0.09 0.14 -0.09 18 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 0.09 -0.14 -0.09 19 6 0.29 -0.17 -0.28 0.00 0.00 0.00 -0.02 0.02 0.04 20 6 0.29 0.17 -0.28 0.00 0.00 0.00 -0.02 -0.02 0.04 21 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.00 -0.01 23 8 -0.18 0.00 0.18 0.00 0.00 0.00 0.01 0.00 -0.02 43 44 45 A A A Frequencies -- 1342.3234 1369.9644 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3378 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.02 0.01 -0.03 -0.04 0.04 0.09 3 6 0.01 0.00 0.00 -0.02 0.01 0.03 0.04 0.04 -0.09 4 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.58 0.26 0.00 0.01 0.00 0.02 0.00 0.01 6 1 0.23 0.58 -0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 7 1 0.00 0.00 -0.02 0.16 0.01 -0.29 -0.20 0.05 0.30 8 1 0.00 0.00 0.02 -0.16 0.01 0.29 0.20 0.05 -0.30 9 6 0.00 0.00 0.00 -0.01 -0.08 0.06 -0.03 -0.05 0.09 10 1 0.01 0.03 -0.02 0.04 0.30 -0.18 0.05 0.19 -0.11 11 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 0.01 0.24 -0.14 12 6 0.00 0.00 0.00 0.01 -0.08 -0.06 0.03 -0.05 -0.09 13 1 -0.01 0.03 0.02 -0.04 0.30 0.18 -0.05 0.19 0.11 14 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 -0.01 0.24 0.14 15 6 -0.01 0.00 0.00 0.02 0.03 -0.02 -0.01 -0.06 0.00 16 6 0.01 0.00 0.00 -0.02 0.03 0.02 0.01 -0.06 0.00 17 1 0.02 0.03 0.00 -0.11 -0.24 0.09 0.20 0.38 -0.15 18 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 -0.20 0.38 0.15 19 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3063 1479.2861 1523.9889 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7268 3.0453 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.06 0.07 -0.09 -0.01 0.13 0.02 0.01 -0.01 3 6 -0.01 0.06 0.07 -0.09 0.01 0.13 -0.02 0.01 0.01 4 6 -0.05 -0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 5 1 0.32 -0.17 -0.22 -0.07 0.03 0.06 0.00 0.00 0.00 6 1 0.32 0.17 -0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 7 1 0.03 0.03 -0.27 0.30 0.01 -0.44 0.02 0.01 -0.03 8 1 0.03 -0.03 -0.27 0.30 -0.01 -0.44 -0.02 0.01 0.03 9 6 -0.01 -0.07 0.01 0.01 -0.04 -0.02 0.01 -0.04 -0.04 10 1 0.02 0.23 -0.16 0.00 0.12 -0.09 -0.35 0.23 0.23 11 1 0.06 0.20 -0.13 0.05 0.15 -0.14 0.25 0.22 0.38 12 6 -0.01 0.07 0.01 0.01 0.04 -0.02 -0.01 -0.04 0.04 13 1 0.02 -0.23 -0.16 0.00 -0.12 -0.09 0.35 0.23 -0.23 14 1 0.06 -0.20 -0.13 0.05 -0.15 -0.14 -0.25 0.22 -0.38 15 6 0.03 0.07 -0.02 0.03 -0.08 -0.04 -0.03 -0.02 0.02 16 6 0.03 -0.07 -0.02 0.03 0.08 -0.04 0.03 -0.02 -0.02 17 1 -0.07 -0.10 0.02 0.18 0.20 -0.16 0.02 0.09 -0.02 18 1 -0.07 0.10 0.02 0.18 -0.20 -0.16 -0.02 0.09 0.02 19 6 -0.01 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 22 8 0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6971 1557.5854 1589.4208 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6108 0.7796 10.5014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 -0.01 0.00 0.00 2 6 -0.02 -0.05 0.02 -0.03 -0.05 0.03 0.13 0.07 -0.15 3 6 -0.02 0.05 0.02 -0.03 0.05 0.03 -0.13 0.07 0.15 4 6 0.00 0.08 -0.01 0.00 0.07 -0.01 0.01 0.00 0.00 5 1 -0.04 0.03 0.08 -0.02 0.02 0.06 0.02 -0.01 0.00 6 1 -0.04 -0.03 0.08 -0.02 -0.02 0.06 -0.02 -0.01 0.00 7 1 -0.06 0.05 0.02 -0.04 0.06 0.02 0.13 0.09 -0.23 8 1 -0.06 -0.05 0.02 -0.04 -0.06 0.02 -0.13 0.09 0.23 9 6 0.01 -0.05 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.02 10 1 -0.31 0.26 0.18 0.32 -0.15 -0.25 0.15 -0.10 -0.11 11 1 0.23 0.24 0.31 -0.21 -0.13 -0.42 -0.09 -0.04 -0.28 12 6 0.01 0.05 -0.04 -0.01 0.00 0.05 -0.02 0.00 0.02 13 1 -0.31 -0.26 0.18 0.32 0.15 -0.25 -0.15 -0.10 0.11 14 1 0.23 -0.24 0.31 -0.21 0.13 -0.42 0.09 -0.04 0.28 15 6 0.04 0.15 -0.03 0.04 0.13 -0.03 -0.14 -0.11 0.14 16 6 0.04 -0.15 -0.03 0.04 -0.13 -0.03 0.14 -0.11 -0.14 17 1 -0.12 -0.15 0.08 -0.10 -0.13 0.06 0.09 0.42 -0.04 18 1 -0.12 0.15 0.08 -0.10 0.13 0.06 -0.09 0.42 0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8925 1905.2510 3035.2854 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5484 26.7967 5.8340 IR Inten -- 555.1520 253.7091 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 5 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 6 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 7 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 8 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 10 1 0.02 0.00 -0.02 -0.01 -0.02 0.01 -0.48 -0.22 -0.45 11 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 0.11 -0.04 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 13 1 -0.02 0.00 0.02 -0.01 0.02 0.01 0.48 -0.22 0.45 14 1 0.01 0.02 0.03 -0.01 0.03 0.02 -0.11 -0.04 0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 20 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 21 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4439 3102.1837 3115.4604 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7439 3.3899 9.6827 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 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 -0.03 -0.02 -0.04 -0.06 0.02 0.01 -0.06 0.02 0.01 10 1 0.48 0.21 0.44 0.06 0.04 0.07 0.11 0.06 0.12 11 1 -0.17 0.06 0.04 0.61 -0.25 -0.21 0.60 -0.25 -0.21 12 6 -0.03 0.02 -0.04 0.06 0.02 -0.01 -0.06 -0.02 0.01 13 1 0.47 -0.21 0.44 -0.06 0.04 -0.07 0.11 -0.06 0.12 14 1 -0.17 -0.06 0.04 -0.62 -0.25 0.21 0.60 0.25 -0.21 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7269 3184.8069 3195.2706 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0198 7.2293 15.7559 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 0.02 0.00 0.00 0.04 0.00 -0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 0.01 -0.06 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 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 0.03 -0.29 0.03 -0.06 0.50 -0.05 -0.08 0.63 -0.06 8 1 -0.03 -0.29 -0.03 -0.06 -0.50 -0.05 0.08 0.63 0.06 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 0.01 0.00 0.01 11 1 0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.01 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 15 6 0.03 -0.03 -0.04 0.02 -0.02 -0.03 0.01 -0.01 -0.02 16 6 -0.03 -0.03 0.04 0.02 0.02 -0.03 -0.01 -0.01 0.02 17 1 -0.32 0.32 0.46 -0.24 0.24 0.35 -0.15 0.14 0.21 18 1 0.32 0.32 -0.46 -0.24 -0.24 0.35 0.15 0.14 -0.21 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3201.7849 3266.1814 3279.3068 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3744 1.4660 0.0037 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 -0.05 2 6 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.04 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 0.05 0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.20 -0.42 0.53 -0.20 -0.42 0.53 6 1 0.00 0.00 0.00 0.20 -0.42 -0.53 -0.20 0.42 0.53 7 1 -0.06 0.48 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 -0.06 -0.48 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.146672104.294352731.85958 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76662 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.67 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.19 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192115D-66 -66.716439 -153.620278 Total V=0 0.473119D+17 16.674971 38.395539 Vib (Bot) 0.195097D-80 -80.709749 -185.841066 Vib (Bot) 1 0.388517D+01 0.589410 1.357166 Vib (Bot) 2 0.187789D+01 0.273669 0.630147 Vib (Bot) 3 0.150045D+01 0.176220 0.405762 Vib (Bot) 4 0.125046D+01 0.097070 0.223511 Vib (Bot) 5 0.110516D+01 0.043424 0.099987 Vib (Bot) 6 0.884019D+00 -0.053539 -0.123277 Vib (Bot) 7 0.824902D+00 -0.083597 -0.192490 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360688 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370915 -0.854064 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595078 -1.370219 Vib (Bot) 14 0.247946D+00 -0.605644 -1.394546 Vib (V=0) 0.480464D+03 2.681661 6.174752 Vib (V=0) 1 0.441721D+01 0.645148 1.485508 Vib (V=0) 2 0.244331D+01 0.387979 0.893354 Vib (V=0) 3 0.208156D+01 0.318389 0.733118 Vib (V=0) 4 0.184672D+01 0.266401 0.613410 Vib (V=0) 5 0.171300D+01 0.233758 0.538247 Vib (V=0) 6 0.151562D+01 0.180591 0.415826 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011328 0.000008356 -0.000001663 2 6 0.000003942 0.000000176 0.000003322 3 6 0.000008519 -0.000001446 0.000004143 4 6 -0.000005094 -0.000008144 0.000000098 5 1 -0.000005483 -0.000004844 -0.000001542 6 1 -0.000006557 0.000004690 -0.000003682 7 1 -0.000005818 0.000001040 -0.000001572 8 1 -0.000004565 -0.000001428 -0.000000670 9 6 -0.000000476 0.000000077 -0.000000296 10 1 0.000002776 0.000001027 0.000000618 11 1 0.000003900 -0.000003107 -0.000002226 12 6 0.000001116 -0.000000265 0.000000507 13 1 0.000001550 -0.000000904 0.000000962 14 1 0.000003643 0.000003648 -0.000003418 15 6 0.000005026 0.000008236 -0.000006299 16 6 0.000001608 -0.000006872 -0.000005865 17 1 0.000001992 -0.000001458 -0.000000731 18 1 0.000002039 0.000001689 -0.000000754 19 6 0.000004720 -0.000012015 0.000005880 20 6 0.000010516 0.000011973 0.000003152 21 8 0.000000971 -0.000005249 0.000009676 22 8 0.000001924 0.000006503 0.000009045 23 8 -0.000014921 -0.000001683 -0.000008686 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014921 RMS 0.000005299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009286 RMS 0.000002935 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R1 R5 D15 D17 D62 1 -0.56495 -0.56490 0.14568 -0.14568 0.13617 D47 D57 D40 D63 D48 1 -0.13616 -0.12923 0.12922 0.12453 -0.12453 Angle between quadratic step and forces= 56.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012605 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32843 0.00001 0.00000 0.00011 0.00011 4.32855 R2 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R3 2.04114 0.00000 0.00000 0.00000 0.00000 2.04113 R4 2.79572 0.00000 0.00000 -0.00001 -0.00001 2.79571 R5 4.32868 0.00001 0.00000 -0.00013 -0.00013 4.32855 R6 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R7 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R8 2.62934 0.00001 0.00000 0.00004 0.00004 2.62938 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.62936 0.00001 0.00000 0.00002 0.00002 2.62938 R12 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R13 2.79568 0.00000 0.00000 0.00002 0.00002 2.79571 R14 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R15 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R16 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R17 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R18 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R19 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R20 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R21 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R22 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R23 2.64596 0.00000 0.00000 -0.00001 -0.00001 2.64595 R24 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 R25 2.64592 0.00000 0.00000 0.00002 0.00002 2.64595 A1 1.86690 0.00000 0.00000 -0.00003 -0.00003 1.86687 A2 1.58852 0.00000 0.00000 0.00004 0.00004 1.58856 A3 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A4 2.20588 0.00000 0.00000 -0.00005 -0.00005 2.20583 A5 1.87250 0.00000 0.00000 0.00002 0.00002 1.87252 A6 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A7 1.71675 0.00000 0.00000 -0.00006 -0.00006 1.71670 A8 1.73074 -0.00001 0.00000 -0.00003 -0.00003 1.73072 A9 1.65425 0.00001 0.00000 0.00013 0.00013 1.65437 A10 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A11 2.08814 0.00000 0.00000 0.00002 0.00002 2.08817 A12 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A13 1.71677 0.00000 0.00000 -0.00007 -0.00007 1.71669 A14 1.73078 -0.00001 0.00000 -0.00006 -0.00006 1.73072 A15 1.65428 0.00001 0.00000 0.00009 0.00009 1.65437 A16 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A17 2.08813 0.00000 0.00000 0.00004 0.00004 2.08817 A18 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A19 1.86686 0.00000 0.00000 0.00001 0.00001 1.86687 A20 2.20591 0.00000 0.00000 -0.00008 -0.00008 2.20583 A21 1.87253 0.00000 0.00000 0.00000 0.00000 1.87252 A22 1.58842 0.00000 0.00000 0.00014 0.00014 1.58856 A23 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A24 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A25 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A26 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A27 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A28 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A29 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A30 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A31 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A32 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A33 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A34 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A35 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A36 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A37 2.06955 0.00000 0.00000 -0.00002 -0.00002 2.06954 A38 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A39 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A40 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A41 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A42 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A43 2.27662 0.00001 0.00000 0.00002 0.00002 2.27664 A44 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A45 2.12043 0.00000 0.00000 -0.00002 -0.00002 2.12041 A46 2.27660 0.00001 0.00000 0.00004 0.00004 2.27664 A47 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A48 2.12045 -0.00001 0.00000 -0.00004 -0.00004 2.12041 A49 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 D1 3.12591 0.00000 0.00000 -0.00003 -0.00003 3.12588 D2 -1.09228 0.00000 0.00000 -0.00007 -0.00007 -1.09235 D3 1.01535 0.00000 0.00000 -0.00008 -0.00008 1.01528 D4 0.87903 0.00000 0.00000 0.00002 0.00002 0.87905 D5 2.94403 0.00000 0.00000 -0.00003 -0.00003 2.94400 D6 -1.23153 0.00000 0.00000 -0.00003 -0.00003 -1.23156 D7 -1.21313 0.00000 0.00000 -0.00002 -0.00002 -1.21315 D8 0.85187 0.00000 0.00000 -0.00006 -0.00006 0.85181 D9 2.95950 0.00000 0.00000 -0.00007 -0.00007 2.95943 D10 -0.00006 0.00000 0.00000 0.00005 0.00005 0.00000 D11 -1.82114 0.00000 0.00000 -0.00009 -0.00009 -1.82124 D12 1.84601 0.00000 0.00000 0.00004 0.00004 1.84605 D13 1.82118 0.00000 0.00000 0.00006 0.00006 1.82124 D14 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D15 -2.61594 0.00000 0.00000 0.00004 0.00004 -2.61590 D16 -1.84612 0.00000 0.00000 0.00007 0.00007 -1.84605 D17 2.61597 0.00000 0.00000 -0.00007 -0.00007 2.61590 D18 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D19 1.25510 0.00000 0.00000 -0.00031 -0.00031 1.25479 D20 -1.86495 0.00000 0.00000 -0.00028 -0.00028 -1.86523 D21 -3.08838 0.00000 0.00000 -0.00034 -0.00034 -3.08872 D22 0.07475 0.00000 0.00000 -0.00031 -0.00031 0.07445 D23 -0.42817 0.00000 0.00000 -0.00035 -0.00035 -0.42852 D24 2.73496 0.00000 0.00000 -0.00032 -0.00032 2.73464 D25 -3.12582 0.00000 0.00000 -0.00006 -0.00006 -3.12588 D26 -0.87896 0.00000 0.00000 -0.00009 -0.00009 -0.87904 D27 1.21321 0.00000 0.00000 -0.00006 -0.00006 1.21315 D28 1.09237 0.00000 0.00000 -0.00001 -0.00001 1.09236 D29 -2.94396 0.00000 0.00000 -0.00004 -0.00004 -2.94400 D30 -0.85179 0.00000 0.00000 -0.00001 -0.00001 -0.85180 D31 -1.01526 0.00000 0.00000 -0.00002 -0.00002 -1.01527 D32 1.23160 0.00000 0.00000 -0.00005 -0.00005 1.23156 D33 -2.95942 0.00000 0.00000 -0.00001 -0.00001 -2.95943 D34 -1.17152 0.00000 0.00000 -0.00010 -0.00010 -1.17162 D35 3.02111 0.00000 0.00000 -0.00014 -0.00014 3.02097 D36 1.02929 -0.00001 0.00000 -0.00015 -0.00015 1.02914 D37 -2.98792 0.00000 0.00000 -0.00001 -0.00001 -2.98793 D38 1.20471 0.00000 0.00000 -0.00005 -0.00005 1.20465 D39 -0.78711 0.00000 0.00000 -0.00006 -0.00006 -0.78717 D40 0.58788 0.00000 0.00000 0.00003 0.00003 0.58791 D41 -1.50267 0.00000 0.00000 -0.00001 -0.00001 -1.50269 D42 2.78869 0.00000 0.00000 -0.00002 -0.00002 2.78867 D43 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D44 -1.70699 0.00000 0.00000 -0.00013 -0.00013 -1.70712 D45 2.97012 0.00000 0.00000 -0.00003 -0.00003 2.97008 D46 0.08103 0.00000 0.00000 -0.00011 -0.00011 0.08092 D47 -0.62111 0.00000 0.00000 -0.00009 -0.00009 -0.62120 D48 2.77299 0.00000 0.00000 -0.00017 -0.00017 2.77282 D49 -3.02098 0.00000 0.00000 0.00000 0.00000 -3.02097 D50 -1.02916 0.00001 0.00000 0.00001 0.00001 -1.02915 D51 1.17164 0.00000 0.00000 -0.00003 -0.00003 1.17161 D52 -1.20455 0.00000 0.00000 -0.00011 -0.00011 -1.20466 D53 0.78727 0.00000 0.00000 -0.00010 -0.00010 0.78717 D54 2.98807 0.00000 0.00000 -0.00014 -0.00014 2.98793 D55 1.50274 0.00000 0.00000 -0.00006 -0.00006 1.50268 D56 -2.78863 0.00000 0.00000 -0.00005 -0.00005 -2.78868 D57 -0.58783 0.00000 0.00000 -0.00010 -0.00010 -0.58792 D58 -1.18211 0.00000 0.00000 0.00006 0.00006 -1.18205 D59 1.70694 0.00000 0.00000 0.00018 0.00018 1.70712 D60 -2.97016 0.00000 0.00000 0.00008 0.00008 -2.97008 D61 -0.08112 0.00000 0.00000 0.00020 0.00020 -0.08092 D62 0.62116 0.00000 0.00000 0.00004 0.00004 0.62120 D63 -2.77298 0.00000 0.00000 0.00016 0.00016 -2.77282 D64 3.08846 0.00000 0.00000 0.00025 0.00025 3.08872 D65 -0.07465 0.00000 0.00000 0.00020 0.00020 -0.07445 D66 -1.25504 0.00000 0.00000 0.00025 0.00025 -1.25479 D67 1.86502 0.00000 0.00000 0.00021 0.00021 1.86523 D68 0.42812 0.00000 0.00000 0.00041 0.00041 0.42852 D69 -2.73500 0.00000 0.00000 0.00036 0.00036 -2.73464 D70 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D71 2.06236 0.00000 0.00000 0.00010 0.00010 2.06247 D72 -2.19269 0.00000 0.00000 0.00010 0.00010 -2.19259 D73 -2.06247 0.00000 0.00000 0.00002 0.00002 -2.06245 D74 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00001 D75 2.02806 0.00000 0.00000 0.00007 0.00007 2.02814 D76 2.19259 0.00000 0.00000 0.00001 0.00001 2.19261 D77 -2.02818 0.00000 0.00000 0.00006 0.00006 -2.02812 D78 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D79 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D80 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D81 2.89040 0.00000 0.00000 0.00013 0.00013 2.89054 D82 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D83 0.12273 -0.00001 0.00000 -0.00040 -0.00040 0.12233 D84 -3.03808 0.00000 0.00000 -0.00044 -0.00044 -3.03852 D85 -0.12276 0.00001 0.00000 0.00044 0.00044 -0.12233 D86 3.03805 0.00000 0.00000 0.00046 0.00046 3.03852 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-1.587421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2905 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3979 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0801 -DE/DX = 0.0 ! ! R4 R(1,20) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,4) 2.2906 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5145 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3914 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5145 -DE/DX = 0.0 ! ! R11 R(3,16) 1.3914 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R13 R(4,19) 1.4794 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0979 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0935 -DE/DX = 0.0 ! ! R16 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0979 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0935 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4035 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0877 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0877 -DE/DX = 0.0 ! ! R22 R(19,22) 1.2021 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4002 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2021 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4002 -DE/DX = 0.0 ! ! A1 A(3,1,4) 106.9653 -DE/DX = 0.0 ! ! A2 A(3,1,5) 91.0155 -DE/DX = 0.0 ! ! A3 A(3,1,20) 99.2957 -DE/DX = 0.0 ! ! A4 A(4,1,5) 126.3877 -DE/DX = 0.0 ! ! A5 A(4,1,20) 107.2866 -DE/DX = 0.0 ! ! A6 A(5,1,20) 119.2473 -DE/DX = 0.0 ! ! A7 A(4,2,8) 98.3627 -DE/DX = 0.0 ! ! A8 A(4,2,12) 99.1643 -DE/DX = 0.0 ! ! A9 A(4,2,15) 94.7813 -DE/DX = 0.0 ! ! A10 A(8,2,12) 116.1124 -DE/DX = 0.0 ! ! A11 A(8,2,15) 119.6418 -DE/DX = 0.0 ! ! A12 A(12,2,15) 119.3309 -DE/DX = 0.0 ! ! A13 A(1,3,7) 98.3636 -DE/DX = 0.0 ! ! A14 A(1,3,9) 99.1663 -DE/DX = 0.0 ! ! A15 A(1,3,16) 94.7834 -DE/DX = 0.0 ! ! A16 A(7,3,9) 116.1115 -DE/DX = 0.0 ! ! A17 A(7,3,16) 119.6411 -DE/DX = 0.0 ! ! A18 A(9,3,16) 119.3304 -DE/DX = 0.0 ! ! A19 A(1,4,2) 106.9632 -DE/DX = 0.0 ! ! A20 A(1,4,6) 126.3894 -DE/DX = 0.0 ! ! A21 A(1,4,19) 107.2878 -DE/DX = 0.0 ! ! A22 A(2,4,6) 91.0098 -DE/DX = 0.0 ! ! A23 A(2,4,19) 99.2958 -DE/DX = 0.0 ! ! A24 A(6,4,19) 119.2487 -DE/DX = 0.0 ! ! A25 A(3,9,10) 106.4391 -DE/DX = 0.0 ! ! A26 A(3,9,11) 110.8156 -DE/DX = 0.0 ! ! A27 A(3,9,12) 112.8484 -DE/DX = 0.0 ! ! A28 A(10,9,11) 105.4165 -DE/DX = 0.0 ! ! A29 A(10,9,12) 109.215 -DE/DX = 0.0 ! ! A30 A(11,9,12) 111.6847 -DE/DX = 0.0 ! ! A31 A(2,12,9) 112.8482 -DE/DX = 0.0 ! ! A32 A(2,12,13) 106.4385 -DE/DX = 0.0 ! ! A33 A(2,12,14) 110.8158 -DE/DX = 0.0 ! ! A34 A(9,12,13) 109.2148 -DE/DX = 0.0 ! ! A35 A(9,12,14) 111.6852 -DE/DX = 0.0 ! ! A36 A(13,12,14) 105.4168 -DE/DX = 0.0 ! ! A37 A(2,15,16) 118.5767 -DE/DX = 0.0 ! ! A38 A(2,15,17) 120.1769 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.6465 -DE/DX = 0.0 ! ! A40 A(3,16,15) 118.5764 -DE/DX = 0.0 ! ! A41 A(3,16,18) 120.1767 -DE/DX = 0.0 ! ! A42 A(15,16,18) 119.6464 -DE/DX = 0.0 ! ! A43 A(4,19,22) 130.4406 -DE/DX = 0.0 ! ! A44 A(4,19,23) 108.0564 -DE/DX = 0.0 ! ! A45 A(22,19,23) 121.4917 -DE/DX = 0.0 ! ! A46 A(1,20,21) 130.4395 -DE/DX = 0.0 ! ! A47 A(1,20,23) 108.0566 -DE/DX = 0.0 ! ! A48 A(21,20,23) 121.4927 -DE/DX = 0.0 ! ! A49 A(19,23,20) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,3,7) 179.1015 -DE/DX = 0.0 ! ! D2 D(4,1,3,9) -62.5829 -DE/DX = 0.0 ! ! D3 D(4,1,3,16) 58.1755 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 50.3648 -DE/DX = 0.0 ! ! D5 D(5,1,3,9) 168.6803 -DE/DX = 0.0 ! ! D6 D(5,1,3,16) -70.5613 -DE/DX = 0.0 ! ! D7 D(20,1,3,7) -69.507 -DE/DX = 0.0 ! ! D8 D(20,1,3,9) 48.8086 -DE/DX = 0.0 ! ! D9 D(20,1,3,16) 169.5669 -DE/DX = 0.0 ! ! D10 D(3,1,4,2) -0.0032 -DE/DX = 0.0 ! ! D11 D(3,1,4,6) -104.3439 -DE/DX = 0.0 ! ! D12 D(3,1,4,19) 105.7685 -DE/DX = 0.0 ! ! D13 D(5,1,4,2) 104.346 -DE/DX = 0.0 ! ! D14 D(5,1,4,6) 0.0053 -DE/DX = 0.0 ! ! D15 D(5,1,4,19) -149.8823 -DE/DX = 0.0 ! ! D16 D(20,1,4,2) -105.7751 -DE/DX = 0.0 ! ! D17 D(20,1,4,6) 149.8842 -DE/DX = 0.0 ! ! D18 D(20,1,4,19) -0.0034 -DE/DX = 0.0 ! ! D19 D(3,1,20,21) 71.9119 -DE/DX = 0.0 ! ! D20 D(3,1,20,23) -106.854 -DE/DX = 0.0 ! ! D21 D(4,1,20,21) -176.9511 -DE/DX = 0.0 ! ! D22 D(4,1,20,23) 4.2831 -DE/DX = 0.0 ! ! D23 D(5,1,20,21) -24.5324 -DE/DX = 0.0 ! ! D24 D(5,1,20,23) 156.7017 -DE/DX = 0.0 ! ! D25 D(8,2,4,1) -179.0961 -DE/DX = 0.0 ! ! D26 D(8,2,4,6) -50.3604 -DE/DX = 0.0 ! ! D27 D(8,2,4,19) 69.5117 -DE/DX = 0.0 ! ! D28 D(12,2,4,1) 62.5881 -DE/DX = 0.0 ! ! D29 D(12,2,4,6) -168.6763 -DE/DX = 0.0 ! ! D30 D(12,2,4,19) -48.8042 -DE/DX = 0.0 ! ! D31 D(15,2,4,1) -58.1699 -DE/DX = 0.0 ! ! D32 D(15,2,4,6) 70.5657 -DE/DX = 0.0 ! ! D33 D(15,2,4,19) -169.5622 -DE/DX = 0.0 ! ! D34 D(4,2,12,9) -67.1234 -DE/DX = 0.0 ! ! D35 D(4,2,12,13) 173.0966 -DE/DX = 0.0 ! ! D36 D(4,2,12,14) 58.9738 -DE/DX = 0.0 ! ! D37 D(8,2,12,9) -171.1953 -DE/DX = 0.0 ! ! D38 D(8,2,12,13) 69.0246 -DE/DX = 0.0 ! ! D39 D(8,2,12,14) -45.0982 -DE/DX = 0.0 ! ! D40 D(15,2,12,9) 33.6831 -DE/DX = 0.0 ! ! D41 D(15,2,12,13) -86.0969 -DE/DX = 0.0 ! ! D42 D(15,2,12,14) 159.7803 -DE/DX = 0.0 ! ! D43 D(4,2,15,16) 67.7292 -DE/DX = 0.0 ! ! D44 D(4,2,15,17) -97.8033 -DE/DX = 0.0 ! ! D45 D(8,2,15,16) 170.1751 -DE/DX = 0.0 ! ! D46 D(8,2,15,17) 4.6426 -DE/DX = 0.0 ! ! D47 D(12,2,15,16) -35.5869 -DE/DX = 0.0 ! ! D48 D(12,2,15,17) 158.8806 -DE/DX = 0.0 ! ! D49 D(1,3,9,10) -173.0893 -DE/DX = 0.0 ! ! D50 D(1,3,9,11) -58.9666 -DE/DX = 0.0 ! ! D51 D(1,3,9,12) 67.13 -DE/DX = 0.0 ! ! D52 D(7,3,9,10) -69.0155 -DE/DX = 0.0 ! ! D53 D(7,3,9,11) 45.1072 -DE/DX = 0.0 ! ! D54 D(7,3,9,12) 171.2038 -DE/DX = 0.0 ! ! D55 D(16,3,9,10) 86.1008 -DE/DX = 0.0 ! ! D56 D(16,3,9,11) -159.7765 -DE/DX = 0.0 ! ! D57 D(16,3,9,12) -33.6799 -DE/DX = 0.0 ! ! D58 D(1,3,16,15) -67.7298 -DE/DX = 0.0 ! ! D59 D(1,3,16,18) 97.8005 -DE/DX = 0.0 ! ! D60 D(7,3,16,15) -170.1779 -DE/DX = 0.0 ! ! D61 D(7,3,16,18) -4.6476 -DE/DX = 0.0 ! ! D62 D(9,3,16,15) 35.5897 -DE/DX = 0.0 ! ! D63 D(9,3,16,18) -158.8801 -DE/DX = 0.0 ! ! D64 D(1,4,19,22) 176.956 -DE/DX = 0.0 ! ! D65 D(1,4,19,23) -4.2773 -DE/DX = 0.0 ! ! D66 D(2,4,19,22) -71.9087 -DE/DX = 0.0 ! ! D67 D(2,4,19,23) 106.858 -DE/DX = 0.0 ! ! D68 D(6,4,19,22) 24.5293 -DE/DX = 0.0 ! ! D69 D(6,4,19,23) -156.704 -DE/DX = 0.0 ! ! D70 D(3,9,12,2) -0.0027 -DE/DX = 0.0 ! ! D71 D(3,9,12,13) 118.1647 -DE/DX = 0.0 ! ! D72 D(3,9,12,14) -125.6321 -DE/DX = 0.0 ! ! D73 D(10,9,12,2) -118.171 -DE/DX = 0.0 ! ! D74 D(10,9,12,13) -0.0037 -DE/DX = 0.0 ! ! D75 D(10,9,12,14) 116.1995 -DE/DX = 0.0 ! ! D76 D(11,9,12,2) 125.6264 -DE/DX = 0.0 ! ! D77 D(11,9,12,13) -116.2063 -DE/DX = 0.0 ! ! D78 D(11,9,12,14) -0.0031 -DE/DX = 0.0 ! ! D79 D(2,15,16,3) -0.003 -DE/DX = 0.0 ! ! D80 D(2,15,16,18) -165.6118 -DE/DX = 0.0 ! ! D81 D(17,15,16,3) 165.608 -DE/DX = 0.0 ! ! D82 D(17,15,16,18) -0.0007 -DE/DX = 0.0 ! ! D83 D(4,19,23,20) 7.0317 -DE/DX = 0.0 ! ! D84 D(22,19,23,20) -174.069 -DE/DX = 0.0 ! ! D85 D(1,20,23,19) -7.0338 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 21:07:13 2014.