Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039152/Gau-24133.inp" -scrdir="/home/scan-user-1/run/10039152/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24134. 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 22-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.376195.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.72315 0.39379 0. H -4.31789 -0.15066 -0.72652 C -3.7227 1.80012 0.00087 H -4.31706 2.34586 -0.72499 C -2.79427 -0.2587 0.80337 H -2.63571 -1.33267 0.71016 C -2.79344 2.45101 0.80508 H -2.63386 3.52491 0.71295 C -2.40246 1.86568 2.13808 H -1.41082 2.25492 2.44491 H -3.12078 2.23734 2.89851 C -2.40313 0.32473 2.13717 H -3.1221 -0.04716 2.8969 H -1.41196 -0.06573 2.44392 C 0.66195 1.0957 1.06239 C -1.07116 0.39613 -0.2934 C -1.07091 1.79707 -0.29275 H 1.70395 1.09567 0.71561 H -1.3315 -0.3196 -1.04989 H -1.33117 2.51355 -1.04852 H 0.51882 1.09526 2.15058 O -0.00217 -0.06898 0.50394 O -0.00176 2.26111 0.50494 Add virtual bond connecting atoms C16 and C5 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C7 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H10 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0853 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3907 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0853 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3907 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5075 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.1449 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1448 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1086 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.541 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.2705 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1101 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.272 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4009 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0735 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.4123 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1475 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1543 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 117.9447 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.1483 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 117.9447 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 121.1535 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.6798 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 120.1894 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 95.6215 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 114.797 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 98.0633 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 97.2286 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 120.6823 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.1952 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 95.6214 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 114.8015 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0253 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 97.2348 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.9027 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.933 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.8089 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.7631 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.5887 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.567 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.0257 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.809 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.9281 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.9072 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.565 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.5891 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.7651 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 122.9633 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9007 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2056 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2052 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7402 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7392 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6735 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 107.77 calculate D2E/DX2 analytically ! ! A40 A(5,16,19) 87.8202 calculate D2E/DX2 analytically ! ! A41 A(5,16,22) 102.6405 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8449 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 109.2026 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 111.2128 calculate D2E/DX2 analytically ! ! A45 A(7,17,16) 107.7578 calculate D2E/DX2 analytically ! ! A46 A(7,17,20) 87.8311 calculate D2E/DX2 analytically ! ! A47 A(7,17,23) 102.6324 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8433 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 109.2056 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 111.2161 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 61.4453 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 103.8369 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8296 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 107.4027 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 107.4019 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0022 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.1746 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.1705 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.7663 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -154.6468 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 103.6092 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.3025 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 35.2844 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -66.4596 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2766 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -35.2743 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 66.4782 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -0.7921 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 154.657 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -103.5905 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -33.62 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 87.5704 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -157.54 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 169.5949 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -69.2147 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 45.6749 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 67.2175 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -171.5921 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -56.7025 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 58.2499 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,19) -75.2891 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,22) 173.4539 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) -179.6251 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,19) 46.8359 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,22) -64.4211 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,17) -63.2046 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,19) 163.2563 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,22) 51.9993 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 157.5114 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -87.601 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,12) 33.5953 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.6699 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.2176 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.5861 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 56.6688 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) 171.5564 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -67.2473 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -58.28 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,20) 75.2586 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -173.4789 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) 179.6001 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,20) -46.8613 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 64.4012 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) 63.1817 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,20) -163.2797 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,23) -52.0172 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,21) -98.6516 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 145.0876 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 26.5473 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) 0.0153 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) -120.2403 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) 123.5586 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) -123.5218 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.2226 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.0215 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) 120.2785 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0229 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.1782 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -29.1244 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 69.2842 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,21) 98.6594 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -26.543 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -145.0823 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 29.1183 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -69.3026 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.269 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2405 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -89.624 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -26.1335 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 26.1634 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 89.6539 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -119.5066 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 113.827 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -3.2862 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 119.5081 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -113.8264 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 3.2874 calculate D2E/DX2 analytically ! ! D84 D(5,16,17,7) 0.016 calculate D2E/DX2 analytically ! ! D85 D(5,16,17,20) -103.4832 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,23) 110.7929 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,7) 103.5124 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0133 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -145.7107 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,7) -110.7748 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 145.7261 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) 0.0021 calculate D2E/DX2 analytically ! ! D93 D(5,16,22,15) -112.0859 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 2.0759 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 155.3216 calculate D2E/DX2 analytically ! ! D96 D(7,17,23,15) 112.0662 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -2.0792 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -155.3318 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 -3.723150 0.393795 0.000000 2 1 0 -4.317890 -0.150655 -0.726522 3 6 0 -3.722700 1.800116 0.000873 4 1 0 -4.317059 2.345861 -0.724990 5 6 0 -2.794269 -0.258695 0.803367 6 1 0 -2.635712 -1.332668 0.710160 7 6 0 -2.793436 2.451009 0.805075 8 1 0 -2.633857 3.524911 0.712953 9 6 0 -2.402455 1.865684 2.138078 10 1 0 -1.410822 2.254917 2.444914 11 1 0 -3.120783 2.237344 2.898510 12 6 0 -2.403129 0.324731 2.137174 13 1 0 -3.122099 -0.047157 2.896895 14 1 0 -1.411962 -0.065732 2.443921 15 6 0 0.661954 1.095699 1.062389 16 6 0 -1.071163 0.396126 -0.293397 17 6 0 -1.070909 1.797066 -0.292751 18 1 0 1.703955 1.095669 0.715610 19 1 0 -1.331503 -0.319602 -1.049886 20 1 0 -1.331166 2.513550 -1.048524 21 1 0 0.518822 1.095265 2.150584 22 8 0 -0.002167 -0.068980 0.503935 23 8 0 -0.001760 2.261109 0.504937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085346 0.000000 3 C 1.406321 2.165378 0.000000 4 H 2.165387 2.496517 1.085347 0.000000 5 C 1.390669 2.161864 2.396807 3.382082 0.000000 6 H 2.160445 2.508173 3.391013 4.291638 1.089608 7 C 2.396799 3.382071 1.390660 2.161847 2.709705 8 H 3.390980 4.291601 2.160452 2.508188 3.788084 9 C 2.912399 3.992549 2.512965 3.477562 2.539283 10 H 3.845548 4.929080 3.394843 4.301485 3.305578 11 H 3.487532 4.502939 2.991617 3.817408 3.275125 12 C 2.512914 3.477507 2.912355 3.992503 1.507454 13 H 2.991271 3.817038 3.487131 4.502501 2.129573 14 H 3.394923 4.301551 3.845697 4.929236 2.153932 15 C 4.566232 5.436216 4.565984 5.435826 3.721149 16 C 2.668168 3.320814 3.014703 3.810981 2.144942 17 C 3.014839 3.811123 2.667999 3.320466 2.897861 18 H 5.518894 6.316303 5.518666 6.315926 4.698513 19 H 2.707614 3.008590 3.363796 4.015445 2.361766 20 H 3.363681 4.015245 2.707334 3.008048 3.640812 21 H 4.807432 5.764012 4.807139 5.763563 3.824235 22 O 3.783362 4.488447 4.193919 5.095096 2.814513 23 O 4.194111 5.095299 3.783119 4.487952 3.773139 6 7 8 9 10 6 H 0.000000 7 C 3.788152 0.000000 8 H 4.857580 1.089595 0.000000 9 C 3.510387 1.507438 2.199446 0.000000 10 H 4.168992 2.153868 2.471515 1.108597 0.000000 11 H 4.215348 2.129619 2.582941 1.110128 1.769188 12 C 2.199417 2.539269 3.510384 1.540953 2.192030 13 H 2.582813 3.274838 4.215169 2.180058 2.903842 14 H 2.471562 3.305794 4.169172 2.192027 2.320649 15 C 4.110430 3.720591 4.109203 3.337752 2.748011 16 C 2.538438 2.897483 3.639237 3.137516 3.326984 17 C 3.640010 2.144752 2.537655 2.772481 2.796422 18 H 4.972882 4.698029 4.971704 4.413495 3.746490 19 H 2.413509 3.640661 4.425382 4.010677 4.341436 20 H 4.425856 2.361774 2.413018 3.423715 3.503904 21 H 4.233292 3.823544 4.231944 3.021185 2.270451 22 O 2.928309 3.772560 4.459320 3.489231 3.339492 23 O 4.460387 2.814178 2.927183 2.930332 2.397708 11 12 13 14 15 11 H 0.000000 12 C 2.180080 0.000000 13 H 2.284502 1.110133 0.000000 14 H 2.903598 1.108588 1.769209 0.000000 15 C 4.357039 3.338306 4.357819 2.749305 0.000000 16 C 4.216550 2.772527 3.818482 2.796849 2.308951 17 C 3.818373 3.138011 4.216916 3.328019 2.308925 18 H 5.417248 4.413992 5.418012 3.747646 1.098190 19 H 5.032825 3.423580 4.342527 3.503942 3.230890 20 H 4.342591 4.011073 5.032990 4.342395 3.230910 21 H 3.887218 3.021870 3.888240 2.271979 1.097568 22 O 4.558386 2.930375 3.932011 2.398141 1.452379 23 O 3.931674 3.490033 4.559174 3.341035 1.452394 16 17 18 19 20 16 C 0.000000 17 C 1.400940 0.000000 18 H 3.034590 3.034571 0.000000 19 H 1.073461 2.263061 3.786023 0.000000 20 H 2.263030 1.073441 3.786095 2.833152 0.000000 21 H 2.998315 2.998275 1.861099 3.958353 3.958318 22 O 1.412379 2.293261 2.076551 2.060171 3.293301 23 O 2.293277 1.412346 2.076559 3.293290 2.060167 21 22 23 21 H 0.000000 22 O 2.082870 0.000000 23 O 2.082871 2.330089 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.023674 -0.702326 -0.703164 2 1 0 -2.618414 -1.246776 -1.429686 3 6 0 -2.023224 0.703995 -0.702291 4 1 0 -2.617583 1.249740 -1.428154 5 6 0 -1.094793 -1.354816 0.100203 6 1 0 -0.936236 -2.428789 0.006996 7 6 0 -1.093960 1.354888 0.101911 8 1 0 -0.934381 2.428790 0.009789 9 6 0 -0.702979 0.769563 1.434914 10 1 0 0.288654 1.158796 1.741750 11 1 0 -1.421307 1.141223 2.195346 12 6 0 -0.703653 -0.771390 1.434010 13 1 0 -1.422623 -1.143278 2.193731 14 1 0 0.287514 -1.161853 1.740757 15 6 0 2.361430 -0.000422 0.359225 16 6 0 0.628313 -0.699995 -0.996561 17 6 0 0.628567 0.700945 -0.995915 18 1 0 3.403431 -0.000452 0.012446 19 1 0 0.367973 -1.415723 -1.753050 20 1 0 0.368310 1.417429 -1.751688 21 1 0 2.218298 -0.000856 1.447420 22 8 0 1.697309 -1.165101 -0.199229 23 8 0 1.697716 1.164988 -0.198227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999063 1.0976588 1.0230702 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4657013424 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= 189 RedAO= T EigKep= 8.07D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481861647 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.20D-01 1.25D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 5.88D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 393 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17045 -19.17044 -10.29326 -10.24125 -10.24072 Alpha occ. eigenvalues -- -10.18820 -10.18818 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83506 -0.76054 Alpha occ. eigenvalues -- -0.73414 -0.73230 -0.64131 -0.61237 -0.59943 Alpha occ. eigenvalues -- -0.58711 -0.52753 -0.51145 -0.49356 -0.47094 Alpha occ. eigenvalues -- -0.44315 -0.44293 -0.43499 -0.40648 -0.39955 Alpha occ. eigenvalues -- -0.38837 -0.38588 -0.37218 -0.35577 -0.34717 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31367 -0.27945 -0.20258 Alpha occ. eigenvalues -- -0.18386 Alpha virt. eigenvalues -- 0.00070 0.01775 0.08053 0.10706 0.11390 Alpha virt. eigenvalues -- 0.12099 0.12597 0.13278 0.14449 0.14638 Alpha virt. eigenvalues -- 0.16446 0.16840 0.17583 0.19158 0.19227 Alpha virt. eigenvalues -- 0.20306 0.22876 0.23537 0.24294 0.25296 Alpha virt. eigenvalues -- 0.30956 0.31386 0.32787 0.35848 0.43748 Alpha virt. eigenvalues -- 0.47156 0.47595 0.49324 0.51332 0.52267 Alpha virt. eigenvalues -- 0.54234 0.54440 0.55282 0.56183 0.57469 Alpha virt. eigenvalues -- 0.60548 0.61899 0.63675 0.64621 0.67780 Alpha virt. eigenvalues -- 0.68826 0.70862 0.72263 0.74503 0.77131 Alpha virt. eigenvalues -- 0.77856 0.80104 0.80763 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85087 0.85167 0.85700 0.88177 0.88271 Alpha virt. eigenvalues -- 0.88863 0.89389 0.89601 0.91399 0.92472 Alpha virt. eigenvalues -- 0.94192 0.95260 1.00793 1.01485 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09767 1.09867 1.12962 1.18736 Alpha virt. eigenvalues -- 1.18859 1.22323 1.23677 1.28176 1.29226 Alpha virt. eigenvalues -- 1.37838 1.37961 1.42830 1.44440 1.45093 Alpha virt. eigenvalues -- 1.48264 1.50269 1.51863 1.53103 1.62214 Alpha virt. eigenvalues -- 1.64690 1.66556 1.71388 1.73660 1.77193 Alpha virt. eigenvalues -- 1.77558 1.79562 1.85596 1.86282 1.89934 Alpha virt. eigenvalues -- 1.91555 1.93140 1.96919 1.98769 1.99389 Alpha virt. eigenvalues -- 2.00534 2.02751 2.03235 2.05743 2.10420 Alpha virt. eigenvalues -- 2.12863 2.15863 2.16374 2.21799 2.24019 Alpha virt. eigenvalues -- 2.25824 2.27019 2.30431 2.31422 2.32073 Alpha virt. eigenvalues -- 2.38541 2.40986 2.41148 2.44510 2.45763 Alpha virt. eigenvalues -- 2.48399 2.52538 2.54755 2.59560 2.62923 Alpha virt. eigenvalues -- 2.67330 2.69123 2.69855 2.70406 2.73699 Alpha virt. eigenvalues -- 2.75650 2.83397 2.84911 2.85995 2.94541 Alpha virt. eigenvalues -- 3.11848 3.14242 4.01449 4.14531 4.14958 Alpha virt. eigenvalues -- 4.25177 4.27630 4.37376 4.41232 4.46796 Alpha virt. eigenvalues -- 4.51200 4.67786 4.94092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926640 0.368702 0.551096 -0.050680 0.511445 -0.041433 2 H 0.368702 0.622245 -0.050675 -0.007451 -0.053713 -0.007466 3 C 0.551096 -0.050675 4.926644 0.368704 -0.044478 0.007151 4 H -0.050680 -0.007451 0.368704 0.622253 0.006256 -0.000136 5 C 0.511445 -0.053713 -0.044478 0.006256 5.029707 0.363142 6 H -0.041433 -0.007466 0.007151 -0.000136 0.363142 0.610302 7 C -0.044472 0.006255 0.511457 -0.053714 -0.023859 0.000206 8 H 0.007152 -0.000136 -0.041432 -0.007467 0.000205 -0.000004 9 C -0.030726 -0.000187 -0.021555 0.005456 -0.035358 0.005443 10 H 0.000944 0.000016 0.003916 -0.000192 0.001751 -0.000175 11 H 0.002111 0.000006 -0.006106 -0.000043 0.002052 -0.000125 12 C -0.021562 0.005456 -0.030718 -0.000188 0.375287 -0.050008 13 H -0.006111 -0.000043 0.002114 0.000006 -0.038357 -0.000811 14 H 0.003916 -0.000192 0.000943 0.000016 -0.034000 -0.000704 15 C -0.000148 0.000000 -0.000148 0.000000 0.000315 -0.000093 16 C -0.034415 0.001180 -0.032995 -0.000002 0.159009 -0.014244 17 C -0.032981 -0.000001 -0.034446 0.001180 -0.011933 0.001865 18 H 0.000013 0.000000 0.000013 0.000000 -0.000132 0.000001 19 H -0.006345 0.000552 0.002520 0.000003 -0.031300 -0.001364 20 H 0.002518 0.000003 -0.006344 0.000554 0.001793 -0.000048 21 H -0.000070 0.000000 -0.000070 0.000000 0.000908 0.000011 22 O 0.001070 -0.000032 0.000993 0.000002 -0.021041 0.001393 23 O 0.000992 0.000002 0.001071 -0.000032 -0.000630 -0.000023 7 8 9 10 11 12 1 C -0.044472 0.007152 -0.030726 0.000944 0.002111 -0.021562 2 H 0.006255 -0.000136 -0.000187 0.000016 0.000006 0.005456 3 C 0.511457 -0.041432 -0.021555 0.003916 -0.006106 -0.030718 4 H -0.053714 -0.007467 0.005456 -0.000192 -0.000043 -0.000188 5 C -0.023859 0.000205 -0.035358 0.001751 0.002052 0.375287 6 H 0.000206 -0.000004 0.005443 -0.000175 -0.000125 -0.050008 7 C 5.029666 0.363139 0.375297 -0.034014 -0.038343 -0.035362 8 H 0.363139 0.610288 -0.050008 -0.000701 -0.000813 0.005444 9 C 0.375297 -0.050008 5.061522 0.352012 0.372527 0.339175 10 H -0.034014 -0.000701 0.352012 0.608751 -0.040777 -0.030490 11 H -0.038343 -0.000813 0.372527 -0.040777 0.604314 -0.032922 12 C -0.035362 0.005444 0.339175 -0.030490 -0.032922 5.061471 13 H 0.002049 -0.000125 -0.032925 0.004664 -0.013179 0.372521 14 H 0.001753 -0.000175 -0.030480 -0.014026 0.004661 0.352034 15 C 0.000314 -0.000094 -0.000421 -0.000780 -0.000022 -0.000420 16 C -0.011946 0.001868 -0.018623 0.001398 0.000377 -0.009650 17 C 0.159018 -0.014265 -0.009639 -0.012460 0.002673 -0.018618 18 H -0.000132 0.000001 0.000098 0.000317 -0.000002 0.000097 19 H 0.001794 -0.000049 0.000292 -0.000069 0.000006 0.001364 20 H -0.031300 -0.001370 0.001366 0.000686 -0.000098 0.000292 21 H 0.000909 0.000011 0.000556 -0.001638 0.000047 0.000555 22 O -0.000632 -0.000023 0.001087 -0.000046 -0.000035 -0.007156 23 O -0.021058 0.001399 -0.007170 0.016362 0.000097 0.001084 13 14 15 16 17 18 1 C -0.006111 0.003916 -0.000148 -0.034415 -0.032981 0.000013 2 H -0.000043 -0.000192 0.000000 0.001180 -0.000001 0.000000 3 C 0.002114 0.000943 -0.000148 -0.032995 -0.034446 0.000013 4 H 0.000006 0.000016 0.000000 -0.000002 0.001180 0.000000 5 C -0.038357 -0.034000 0.000315 0.159009 -0.011933 -0.000132 6 H -0.000811 -0.000704 -0.000093 -0.014244 0.001865 0.000001 7 C 0.002049 0.001753 0.000314 -0.011946 0.159018 -0.000132 8 H -0.000125 -0.000175 -0.000094 0.001868 -0.014265 0.000001 9 C -0.032925 -0.030480 -0.000421 -0.018623 -0.009639 0.000098 10 H 0.004664 -0.014026 -0.000780 0.001398 -0.012460 0.000317 11 H -0.013179 0.004661 -0.000022 0.000377 0.002673 -0.000002 12 C 0.372521 0.352034 -0.000420 -0.009650 -0.018618 0.000097 13 H 0.604351 -0.040778 -0.000022 0.002673 0.000376 -0.000002 14 H -0.040778 0.608698 -0.000777 -0.012447 0.001398 0.000315 15 C -0.000022 -0.000777 4.680570 -0.052135 -0.052122 0.364828 16 C 0.002673 -0.012447 -0.052135 4.956439 0.453040 0.003054 17 C 0.000376 0.001398 -0.052122 0.453040 4.956492 0.003056 18 H -0.000002 0.000315 0.364828 0.003054 0.003056 0.610343 19 H -0.000098 0.000686 0.005571 0.382439 -0.039905 0.000111 20 H 0.000006 -0.000069 0.005572 -0.039904 0.382440 0.000111 21 H 0.000046 -0.001632 0.357228 0.005198 0.005196 -0.062042 22 O 0.000097 0.016348 0.246437 0.209185 -0.032252 -0.037522 23 O -0.000035 -0.000045 0.246424 -0.032248 0.209172 -0.037518 19 20 21 22 23 1 C -0.006345 0.002518 -0.000070 0.001070 0.000992 2 H 0.000552 0.000003 0.000000 -0.000032 0.000002 3 C 0.002520 -0.006344 -0.000070 0.000993 0.001071 4 H 0.000003 0.000554 0.000000 0.000002 -0.000032 5 C -0.031300 0.001793 0.000908 -0.021041 -0.000630 6 H -0.001364 -0.000048 0.000011 0.001393 -0.000023 7 C 0.001794 -0.031300 0.000909 -0.000632 -0.021058 8 H -0.000049 -0.001370 0.000011 -0.000023 0.001399 9 C 0.000292 0.001366 0.000556 0.001087 -0.007170 10 H -0.000069 0.000686 -0.001638 -0.000046 0.016362 11 H 0.000006 -0.000098 0.000047 -0.000035 0.000097 12 C 0.001364 0.000292 0.000555 -0.007156 0.001084 13 H -0.000098 0.000006 0.000046 0.000097 -0.000035 14 H 0.000686 -0.000069 -0.001632 0.016348 -0.000045 15 C 0.005571 0.005572 0.357228 0.246437 0.246424 16 C 0.382439 -0.039904 0.005198 0.209185 -0.032248 17 C -0.039905 0.382440 0.005196 -0.032252 0.209172 18 H 0.000111 0.000111 -0.062042 -0.037522 -0.037518 19 H 0.551215 -0.001040 -0.000368 -0.037948 0.002414 20 H -0.001040 0.551220 -0.000368 0.002415 -0.037950 21 H -0.000368 -0.000368 0.641497 -0.047735 -0.047741 22 O -0.037948 0.002415 -0.047735 8.238424 -0.040229 23 O 0.002414 -0.037950 -0.047741 -0.040229 8.238452 Mulliken charges: 1 1 C -0.107656 2 H 0.115479 3 C -0.107655 4 H 0.115475 5 C -0.157069 6 H 0.127120 7 C -0.157024 8 H 0.127153 9 C -0.277740 10 H 0.144550 11 H 0.143594 12 C -0.277686 13 H 0.143582 14 H 0.144554 15 C 0.199922 16 C 0.082747 17 C 0.082716 18 H 0.154993 19 H 0.169516 20 H 0.169516 21 H 0.149501 22 O -0.492798 23 O -0.492790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007823 3 C 0.007820 5 C -0.029949 7 C -0.029871 9 C 0.010404 12 C 0.010450 15 C 0.504416 16 C 0.252263 17 C 0.252232 22 O -0.492798 23 O -0.492790 APT charges: 1 1 C -0.484179 2 H 0.584588 3 C -0.484253 4 H 0.584543 5 C -0.593281 6 H 0.460429 7 C -0.593074 8 H 0.460228 9 C -0.861140 10 H 0.334842 11 H 0.546177 12 C -0.861228 13 H 0.546149 14 H 0.334961 15 C -0.539844 16 C -0.365434 17 C -0.365191 18 H 0.630664 19 H 0.518013 20 H 0.518006 21 H 0.319903 22 O -0.345441 23 O -0.345438 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100409 3 C 0.100290 5 C -0.132852 7 C -0.132847 9 C 0.019879 12 C 0.019882 15 C 0.410723 16 C 0.152579 17 C 0.152815 22 O -0.345441 23 O -0.345438 Electronic spatial extent (au): = 1390.9784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3101 Y= 0.0003 Z= -0.2094 Tot= 0.3742 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8580 YY= -66.1588 ZZ= -61.7271 XY= -0.0006 XZ= 2.6014 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2767 YY= -1.5775 ZZ= 2.8542 XY= -0.0006 XZ= 2.6014 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.8834 YYY= 0.0089 ZZZ= -2.9514 XYY= -5.2711 XXY= -0.0094 XXZ= 1.4986 XZZ= 3.9418 YZZ= -0.0026 YYZ= -5.0892 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.7118 YYYY= -454.7319 ZZZZ= -407.1801 XXXY= -0.0172 XXXZ= 19.5349 YYYX= 0.0070 YYYZ= -0.0071 ZZZX= -0.3688 ZZZY= 0.0153 XXYY= -253.5733 XXZZ= -216.4553 YYZZ= -137.9581 XXYZ= -0.0141 YYXZ= 3.5002 ZZXY= 0.0014 N-N= 6.604657013424D+02 E-N=-2.485984899693D+03 KE= 4.958087867556D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.550 0.004 175.167 1.201 0.023 128.434 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 -0.018719958 0.018647127 0.000460621 2 1 0.000355401 -0.000824488 -0.002243467 3 6 -0.018751402 -0.018636102 0.000443555 4 1 0.000355379 0.000826095 -0.002242258 5 6 0.019748920 0.001085380 -0.007007788 6 1 -0.004438659 -0.000231578 0.000181599 7 6 0.019773174 -0.001073625 -0.007040248 8 1 -0.004464530 0.000248075 0.000203272 9 6 0.000904286 0.008973886 0.012530331 10 1 -0.008487620 -0.000229086 -0.003085229 11 1 0.004643497 -0.001710003 -0.004549731 12 6 0.000877350 -0.008989265 0.012520568 13 1 0.004650806 0.001710082 -0.004543965 14 1 -0.008474882 0.000243651 -0.003091215 15 6 -0.021051068 0.000010801 -0.021557579 16 6 0.001363549 -0.021156164 0.022312760 17 6 0.001347963 0.021088111 0.022357242 18 1 0.000671089 -0.000003119 0.008316418 19 1 0.003597864 0.005378883 -0.009528429 20 1 0.003592624 -0.005358071 -0.009542335 21 1 0.007454442 -0.000002392 -0.001846672 22 8 0.007522360 0.017451110 -0.001516727 23 8 0.007529412 -0.017449308 -0.001530723 ------------------------------------------------------------------- Cartesian Forces: Max 0.022357242 RMS 0.010060356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015277557 RMS 0.003640745 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01493 0.01590 Eigenvalues --- 0.01863 0.01977 0.02290 0.02366 0.02509 Eigenvalues --- 0.02911 0.03108 0.03316 0.03319 0.03726 Eigenvalues --- 0.04193 0.04291 0.04730 0.05018 0.05280 Eigenvalues --- 0.05302 0.05453 0.05784 0.06216 0.06466 Eigenvalues --- 0.08241 0.08438 0.08848 0.09479 0.11215 Eigenvalues --- 0.11795 0.12190 0.12733 0.15491 0.16229 Eigenvalues --- 0.16924 0.18887 0.23093 0.23915 0.25538 Eigenvalues --- 0.26083 0.27579 0.28272 0.29847 0.30385 Eigenvalues --- 0.31017 0.32081 0.33255 0.33973 0.35159 Eigenvalues --- 0.35179 0.36043 0.36146 0.38798 0.38921 Eigenvalues --- 0.40717 0.40989 0.43342 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55215 -0.55201 0.18645 -0.18639 -0.13884 D98 R23 D87 D85 D15 1 0.13880 0.13845 0.11767 -0.11766 -0.11473 RFO step: Lambda0=4.408292056D-03 Lambda=-1.42051386D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03192353 RMS(Int)= 0.00050461 Iteration 2 RMS(Cart)= 0.00052628 RMS(Int)= 0.00021425 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05101 0.00172 0.00000 0.00360 0.00360 2.05460 R2 2.65756 -0.01363 0.00000 -0.00165 -0.00217 2.65540 R3 2.62798 0.01527 0.00000 -0.00361 -0.00385 2.62413 R4 2.05101 0.00172 0.00000 0.00360 0.00360 2.05461 R5 2.62797 0.01528 0.00000 -0.00359 -0.00384 2.62413 R6 2.05906 -0.00043 0.00000 -0.00089 -0.00089 2.05817 R7 2.84868 0.00303 0.00000 0.00833 0.00846 2.85713 R8 4.05335 0.00080 0.00000 0.17500 0.17516 4.22852 R9 2.05904 -0.00043 0.00000 -0.00088 -0.00088 2.05816 R10 2.84864 0.00303 0.00000 0.00835 0.00847 2.85712 R11 4.05299 0.00081 0.00000 0.17504 0.17521 4.22820 R12 2.09494 -0.00749 0.00000 -0.01620 -0.01605 2.07889 R13 2.09784 -0.00669 0.00000 -0.01458 -0.01458 2.08326 R14 2.91198 0.00339 0.00000 0.02080 0.02072 2.93270 R15 4.29053 0.00203 0.00000 0.05779 0.05786 4.34839 R16 2.09785 -0.00669 0.00000 -0.01459 -0.01459 2.08326 R17 2.09493 -0.00748 0.00000 -0.01619 -0.01604 2.07889 R18 4.29342 0.00201 0.00000 0.05755 0.05761 4.35103 R19 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R20 2.07410 -0.00234 0.00000 -0.00114 -0.00141 2.07269 R21 2.74460 -0.01322 0.00000 -0.03754 -0.03759 2.70701 R22 2.74463 -0.01323 0.00000 -0.03755 -0.03760 2.70702 R23 2.64739 0.00397 0.00000 -0.01771 -0.01716 2.63023 R24 2.02855 0.00226 0.00000 0.00374 0.00374 2.03229 R25 2.66901 -0.00858 0.00000 -0.02613 -0.02633 2.64268 R26 2.02851 0.00227 0.00000 0.00377 0.00377 2.03228 R27 2.66895 -0.00857 0.00000 -0.02610 -0.02629 2.64265 A1 2.09697 -0.00005 0.00000 -0.00220 -0.00236 2.09461 A2 2.11454 -0.00009 0.00000 -0.00849 -0.00858 2.10596 A3 2.05852 -0.00022 0.00000 0.00588 0.00565 2.06417 A4 2.09698 -0.00005 0.00000 -0.00221 -0.00236 2.09462 A5 2.05852 -0.00022 0.00000 0.00587 0.00564 2.06416 A6 2.11453 -0.00009 0.00000 -0.00848 -0.00857 2.10596 A7 2.10626 -0.00134 0.00000 -0.01236 -0.01278 2.09348 A8 2.09770 -0.00051 0.00000 0.00059 0.00109 2.09879 A9 1.66891 0.00668 0.00000 0.03138 0.03115 1.70006 A10 2.00359 0.00024 0.00000 0.01011 0.01005 2.01364 A11 1.71153 0.00003 0.00000 0.00485 0.00536 1.71688 A12 1.69696 -0.00309 0.00000 -0.03395 -0.03401 1.66295 A13 2.10630 -0.00134 0.00000 -0.01237 -0.01279 2.09352 A14 2.09780 -0.00051 0.00000 0.00057 0.00107 2.09887 A15 1.66891 0.00668 0.00000 0.03137 0.03114 1.70005 A16 2.00366 0.00024 0.00000 0.01007 0.01001 2.01368 A17 1.71086 0.00005 0.00000 0.00507 0.00557 1.71644 A18 1.69707 -0.00309 0.00000 -0.03399 -0.03405 1.66302 A19 1.91816 -0.00015 0.00000 0.00338 0.00377 1.92193 A20 1.88379 0.00038 0.00000 -0.00510 -0.00513 1.87865 A21 1.96889 -0.00116 0.00000 -0.00095 -0.00131 1.96757 A22 1.84591 -0.00035 0.00000 -0.00170 -0.00182 1.84409 A23 1.93014 0.00093 0.00000 0.00725 0.00707 1.93720 A24 1.91231 0.00040 0.00000 -0.00330 -0.00302 1.90929 A25 2.14720 -0.00067 0.00000 0.00466 0.00480 2.15200 A26 1.96889 -0.00116 0.00000 -0.00095 -0.00132 1.96757 A27 1.88370 0.00038 0.00000 -0.00508 -0.00512 1.87859 A28 1.91824 -0.00015 0.00000 0.00336 0.00374 1.92199 A29 1.91227 0.00040 0.00000 -0.00329 -0.00301 1.90926 A30 1.93014 0.00093 0.00000 0.00725 0.00707 1.93721 A31 1.84595 -0.00036 0.00000 -0.00170 -0.00182 1.84412 A32 2.14611 -0.00066 0.00000 0.00476 0.00489 2.15101 A33 2.02285 -0.00537 0.00000 -0.05685 -0.05665 1.96620 A34 1.88854 0.00115 0.00000 0.01771 0.01735 1.90589 A35 1.88854 0.00115 0.00000 0.01771 0.01735 1.90589 A36 1.89788 -0.00030 0.00000 0.00785 0.00761 1.90549 A37 1.89786 -0.00030 0.00000 0.00784 0.00760 1.90546 A38 1.86180 0.00451 0.00000 0.01074 0.01080 1.87260 A39 1.88094 -0.00063 0.00000 -0.00870 -0.00865 1.87229 A40 1.53275 0.00303 0.00000 0.00504 0.00438 1.53713 A41 1.79141 0.00537 0.00000 0.01995 0.01980 1.81121 A42 2.30113 -0.00510 0.00000 -0.03766 -0.03745 2.26368 A43 1.90594 -0.00241 0.00000 -0.00153 -0.00168 1.90426 A44 1.94103 0.00390 0.00000 0.03389 0.03379 1.97482 A45 1.88073 -0.00061 0.00000 -0.00861 -0.00856 1.87217 A46 1.53294 0.00302 0.00000 0.00500 0.00434 1.53728 A47 1.79127 0.00537 0.00000 0.01996 0.01980 1.81108 A48 2.30110 -0.00510 0.00000 -0.03765 -0.03744 2.26366 A49 1.90600 -0.00242 0.00000 -0.00155 -0.00170 1.90429 A50 1.94109 0.00390 0.00000 0.03386 0.03376 1.97485 A51 1.07242 -0.00008 0.00000 -0.00571 -0.00590 1.06652 A52 1.81230 -0.00011 0.00000 -0.00103 -0.00105 1.81125 A53 1.81217 -0.00011 0.00000 -0.00105 -0.00106 1.81110 A54 1.87453 0.00011 0.00000 -0.00453 -0.00453 1.87000 A55 1.87452 0.00011 0.00000 -0.00453 -0.00453 1.86998 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 -2.97011 0.00234 0.00000 0.03200 0.03227 -2.93784 D3 2.97004 -0.00234 0.00000 -0.03195 -0.03221 2.93782 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D5 0.01337 -0.00296 0.00000 -0.04305 -0.04293 -0.02955 D6 -2.69910 0.00133 0.00000 -0.04100 -0.04098 -2.74007 D7 1.80832 0.00097 0.00000 -0.02042 -0.02028 1.78804 D8 -2.95489 -0.00060 0.00000 -0.01143 -0.01114 -2.96602 D9 0.61583 0.00369 0.00000 -0.00937 -0.00919 0.60664 D10 -1.15994 0.00334 0.00000 0.01120 0.01151 -1.14843 D11 2.95443 0.00060 0.00000 0.01158 0.01128 2.96572 D12 -0.61565 -0.00370 0.00000 0.00931 0.00913 -0.60653 D13 1.16026 -0.00335 0.00000 -0.01132 -0.01162 1.14864 D14 -0.01382 0.00297 0.00000 0.04324 0.04311 0.02928 D15 2.69927 -0.00133 0.00000 0.04097 0.04095 2.74022 D16 -1.80800 -0.00098 0.00000 0.02034 0.02020 -1.78779 D17 -0.58678 -0.00323 0.00000 0.01113 0.01095 -0.57583 D18 1.52839 -0.00320 0.00000 0.00291 0.00287 1.53127 D19 -2.74959 -0.00349 0.00000 -0.00014 -0.00015 -2.74974 D20 2.95999 0.00119 0.00000 0.01821 0.01806 2.97805 D21 -1.20802 0.00122 0.00000 0.00999 0.00999 -1.19804 D22 0.79718 0.00092 0.00000 0.00694 0.00696 0.80414 D23 1.17317 0.00264 0.00000 0.02741 0.02699 1.20015 D24 -2.99485 0.00267 0.00000 0.01919 0.01891 -2.97593 D25 -0.98965 0.00238 0.00000 0.01615 0.01589 -0.97375 D26 1.01665 -0.00249 0.00000 -0.01744 -0.01719 0.99946 D27 -1.31404 0.00195 0.00000 0.02337 0.02344 -1.29060 D28 3.02734 -0.00298 0.00000 -0.01345 -0.01351 3.01383 D29 -3.13505 -0.00234 0.00000 -0.02200 -0.02169 3.12645 D30 0.81744 0.00210 0.00000 0.01882 0.01894 0.83638 D31 -1.12436 -0.00283 0.00000 -0.01801 -0.01801 -1.14237 D32 -1.10313 -0.00276 0.00000 -0.01805 -0.01765 -1.12078 D33 2.84936 0.00168 0.00000 0.02277 0.02298 2.87234 D34 0.90756 -0.00325 0.00000 -0.01406 -0.01397 0.89359 D35 2.74909 0.00349 0.00000 0.00020 0.00021 2.74930 D36 -1.52893 0.00320 0.00000 -0.00284 -0.00280 -1.53173 D37 0.58635 0.00322 0.00000 -0.01109 -0.01091 0.57544 D38 -0.79709 -0.00093 0.00000 -0.00706 -0.00709 -0.80418 D39 1.20807 -0.00122 0.00000 -0.01010 -0.01010 1.19798 D40 -2.95984 -0.00120 0.00000 -0.01835 -0.01821 -2.97804 D41 0.98906 -0.00237 0.00000 -0.01605 -0.01580 0.97326 D42 2.99422 -0.00266 0.00000 -0.01909 -0.01881 2.97542 D43 -1.17369 -0.00264 0.00000 -0.02734 -0.02691 -1.20060 D44 -1.01718 0.00249 0.00000 0.01746 0.01721 -0.99997 D45 1.31351 -0.00195 0.00000 -0.02334 -0.02340 1.29011 D46 -3.02778 0.00298 0.00000 0.01346 0.01352 -3.01426 D47 3.13461 0.00234 0.00000 0.02201 0.02169 -3.12688 D48 -0.81788 -0.00210 0.00000 -0.01879 -0.01892 -0.83680 D49 1.12401 0.00283 0.00000 0.01801 0.01800 1.14202 D50 1.10273 0.00276 0.00000 0.01804 0.01765 1.12037 D51 -2.84977 -0.00168 0.00000 -0.02276 -0.02296 -2.87273 D52 -0.90787 0.00325 0.00000 0.01404 0.01395 -0.89392 D53 -1.72180 0.00041 0.00000 -0.02540 -0.02542 -1.74721 D54 2.53226 0.00023 0.00000 -0.02017 -0.02026 2.51199 D55 0.46334 -0.00052 0.00000 -0.01906 -0.01932 0.44402 D56 0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00025 D57 -2.09859 0.00000 0.00000 0.00933 0.00938 -2.08921 D58 2.15650 -0.00034 0.00000 0.00914 0.00929 2.16579 D59 -2.15586 0.00034 0.00000 -0.00921 -0.00936 -2.16522 D60 2.02847 0.00034 0.00000 0.00014 0.00004 2.02851 D61 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00032 D62 2.09926 0.00000 0.00000 -0.00940 -0.00944 2.08981 D63 0.00040 0.00000 0.00000 -0.00005 -0.00005 0.00035 D64 -2.02769 -0.00035 0.00000 -0.00024 -0.00014 -2.02783 D65 -0.50832 0.00079 0.00000 0.02373 0.02386 -0.48446 D66 1.20924 0.00071 0.00000 0.02209 0.02219 1.23142 D67 1.72193 -0.00041 0.00000 0.02537 0.02539 1.74733 D68 -0.46326 0.00052 0.00000 0.01906 0.01932 -0.44395 D69 -2.53216 -0.00023 0.00000 0.02015 0.02025 -2.51192 D70 0.50821 -0.00079 0.00000 -0.02372 -0.02385 0.48436 D71 -1.20956 -0.00071 0.00000 -0.02210 -0.02220 -1.23176 D72 2.58778 0.00006 0.00000 0.00312 0.00321 2.59100 D73 -2.58729 -0.00006 0.00000 -0.00315 -0.00325 -2.59053 D74 -1.56423 -0.00245 0.00000 -0.00749 -0.00745 -1.57168 D75 -0.45612 -0.00257 0.00000 -0.01376 -0.01391 -0.47002 D76 0.45664 0.00257 0.00000 0.01373 0.01387 0.47051 D77 1.56476 0.00245 0.00000 0.00746 0.00741 1.57217 D78 -2.08578 -0.00574 0.00000 -0.05541 -0.05573 -2.14151 D79 1.98666 0.00038 0.00000 -0.00156 -0.00165 1.98500 D80 -0.05735 -0.00152 0.00000 -0.02050 -0.02054 -0.07789 D81 2.08581 0.00574 0.00000 0.05542 0.05574 2.14155 D82 -1.98665 -0.00038 0.00000 0.00157 0.00166 -1.98499 D83 0.05738 0.00152 0.00000 0.02051 0.02055 0.07793 D84 0.00028 0.00000 0.00000 -0.00002 -0.00002 0.00026 D85 -1.80612 -0.00098 0.00000 0.02182 0.02151 -1.78461 D86 1.93370 0.00478 0.00000 0.01815 0.01790 1.95160 D87 1.80663 0.00098 0.00000 -0.02190 -0.02159 1.78504 D88 0.00023 0.00000 0.00000 -0.00006 -0.00006 0.00017 D89 -2.54313 0.00576 0.00000 -0.00374 -0.00368 -2.54681 D90 -1.93338 -0.00478 0.00000 -0.01815 -0.01790 -1.95128 D91 2.54340 -0.00576 0.00000 0.00369 0.00364 2.54703 D92 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D93 -1.95627 -0.00009 0.00000 0.01350 0.01347 -1.94280 D94 0.03623 0.00082 0.00000 0.01266 0.01257 0.04880 D95 2.71087 -0.00650 0.00000 -0.00820 -0.00845 2.70242 D96 1.95592 0.00010 0.00000 -0.01344 -0.01341 1.94251 D97 -0.03629 -0.00082 0.00000 -0.01269 -0.01260 -0.04889 D98 -2.71105 0.00650 0.00000 0.00821 0.00847 -2.70259 Item Value Threshold Converged? Maximum Force 0.015278 0.000450 NO RMS Force 0.003641 0.000300 NO Maximum Displacement 0.121690 0.001800 NO RMS Displacement 0.031926 0.001200 NO Predicted change in Energy=-4.926460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.772260 0.394376 0.024717 2 1 0 -4.356561 -0.148814 -0.713963 3 6 0 -3.771845 1.799551 0.025602 4 1 0 -4.355799 2.344027 -0.712407 5 6 0 -2.835248 -0.264052 0.810070 6 1 0 -2.699939 -1.339920 0.707998 7 6 0 -2.834435 2.456423 0.811776 8 1 0 -2.698253 3.532287 0.710889 9 6 0 -2.409296 1.871189 2.139431 10 1 0 -1.423390 2.264733 2.428117 11 1 0 -3.111869 2.237105 2.906117 12 6 0 -2.409949 0.319270 2.138522 13 1 0 -3.113107 -0.046931 2.904539 14 1 0 -1.424473 -0.075446 2.427065 15 6 0 0.684719 1.095663 1.053655 16 6 0 -1.009916 0.400624 -0.300505 17 6 0 -1.009681 1.792484 -0.299856 18 1 0 1.746017 1.095595 0.770613 19 1 0 -1.280321 -0.285912 -1.082888 20 1 0 -1.279990 2.479821 -1.081560 21 1 0 0.537347 1.095237 2.140528 22 8 0 0.047286 -0.057663 0.491925 23 8 0 0.047700 2.249711 0.492923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087250 0.000000 3 C 1.405175 2.164481 0.000000 4 H 2.164488 2.492841 1.087250 0.000000 5 C 1.388632 2.156467 2.398137 3.381137 0.000000 6 H 2.150472 2.486988 3.386876 4.281459 1.089137 7 C 2.398127 3.381125 1.388628 2.156459 2.720475 8 H 3.386858 4.281436 2.150486 2.487005 3.800105 9 C 2.917303 4.001764 2.515938 3.485029 2.551057 10 H 3.846005 4.929642 3.391712 4.297465 3.317555 11 H 3.483422 4.510748 2.987371 3.827860 3.275014 12 C 2.515890 3.484978 2.917263 4.001721 1.511929 13 H 2.987074 3.827547 3.483061 4.510351 2.123946 14 H 3.391771 4.297508 3.846140 4.929787 2.154189 15 C 4.627654 5.485226 4.627452 5.484908 3.781313 16 C 2.781430 3.416557 3.113133 3.891197 2.237635 17 C 3.113180 3.891237 2.781280 3.416270 2.965463 18 H 5.612437 6.402654 5.612254 6.402350 4.778932 19 H 2.810576 3.101315 3.433016 4.063545 2.449810 20 H 3.432833 4.063267 2.810323 3.100858 3.677762 21 H 4.851863 5.800528 4.851609 5.800137 3.871974 22 O 3.874474 4.566875 4.272290 5.158070 2.907373 23 O 4.272420 5.158199 3.874268 4.566456 3.838096 6 7 8 9 10 6 H 0.000000 7 C 3.800142 0.000000 8 H 4.872208 1.089132 0.000000 9 C 3.527703 1.511922 2.209858 0.000000 10 H 4.193078 2.154148 2.486130 1.100103 0.000000 11 H 4.218592 2.123990 2.582169 1.102411 1.755052 12 C 2.209842 2.551052 3.527709 1.551920 2.200453 13 H 2.582115 3.274767 4.218413 2.181726 2.902742 14 H 2.486140 3.317757 4.193270 2.200454 2.340179 15 C 4.184191 3.780822 4.183196 3.369463 2.774886 16 C 2.627308 2.965189 3.698745 3.173974 3.330351 17 C 3.699283 2.237469 2.626747 2.813403 2.799288 18 H 5.069731 4.778502 5.068784 4.443178 3.762890 19 H 2.516649 3.677692 4.450485 4.038689 4.342052 20 H 4.450752 2.449810 2.516353 3.467066 3.519185 21 H 4.296760 3.871346 4.295601 3.047098 2.301068 22 O 3.039426 3.837610 4.524784 3.531223 3.362328 23 O 4.525619 2.907077 3.038547 2.981794 2.430907 11 12 13 14 15 11 H 0.000000 12 C 2.181739 0.000000 13 H 2.284037 1.102414 0.000000 14 H 2.902531 1.100100 1.755072 0.000000 15 C 4.375910 3.369970 4.376617 2.776048 0.000000 16 C 4.251269 2.813461 3.859537 2.799667 2.277853 17 C 3.859423 3.174397 4.251588 3.331263 2.277838 18 H 5.427934 4.443637 5.428636 3.763931 1.098392 19 H 5.062839 3.466957 4.394974 3.519211 3.214802 20 H 4.395027 4.039025 5.062982 4.342893 3.214828 21 H 3.899585 3.047735 3.900522 2.302464 1.096819 22 O 4.590701 2.981839 3.976041 2.431287 1.432488 23 O 3.975744 3.531946 4.591423 3.363712 1.432495 16 17 18 19 20 16 C 0.000000 17 C 1.391860 0.000000 18 H 3.037342 3.037339 0.000000 19 H 1.075441 2.237435 3.808248 0.000000 20 H 2.237420 1.075435 3.808326 2.765734 0.000000 21 H 2.972399 2.972360 1.826896 3.949925 3.949891 22 O 1.398445 2.273135 2.072042 2.072360 3.267468 23 O 2.273148 1.398432 2.072046 3.267446 2.072367 21 22 23 21 H 0.000000 22 O 2.070563 0.000000 23 O 2.070548 2.307375 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068240 -0.701891 -0.708778 2 1 0 -2.641824 -1.245179 -1.455741 3 6 0 -2.067895 0.703284 -0.708027 4 1 0 -2.641184 1.247662 -1.454422 5 6 0 -1.142608 -1.360203 0.090051 6 1 0 -1.005799 -2.436075 -0.009954 7 6 0 -1.141928 1.360272 0.091497 8 1 0 -1.004351 2.436132 -0.007525 9 6 0 -0.735926 0.775188 1.425194 10 1 0 0.245705 1.168801 1.728007 11 1 0 -1.449480 1.141151 2.181648 12 6 0 -0.736505 -0.776732 1.424431 13 1 0 -1.450604 -1.142886 2.180280 14 1 0 0.244730 -1.171378 1.727173 15 6 0 2.373433 -0.000318 0.384158 16 6 0 0.698500 -0.695561 -0.994192 17 6 0 0.698669 0.696299 -0.993679 18 1 0 3.438696 -0.000369 0.116428 19 1 0 0.439415 -1.382186 -1.780320 20 1 0 0.439617 1.383547 -1.779263 21 1 0 2.210426 -0.000641 1.468797 22 8 0 1.744200 -1.153726 -0.186576 23 8 0 1.744507 1.153649 -0.185803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9062792 1.0590820 0.9898569 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2812042725 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= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000051 0.006232 -0.000017 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486820585 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008230479 0.006022527 0.001205800 2 1 0.000582805 -0.000240379 -0.001144694 3 6 -0.008242982 -0.006019277 0.001203953 4 1 0.000582404 0.000240996 -0.001144145 5 6 0.008597587 0.000583977 -0.003651023 6 1 -0.002367381 -0.000216083 0.000469755 7 6 0.008614060 -0.000576632 -0.003670216 8 1 -0.002382675 0.000222841 0.000482119 9 6 -0.000199787 0.002866480 0.004841944 10 1 -0.003320819 0.000547298 -0.001793570 11 1 0.001499977 -0.000581318 -0.001406384 12 6 -0.000210276 -0.002872064 0.004838649 13 1 0.001503733 0.000581042 -0.001403123 14 1 -0.003313173 -0.000538109 -0.001797404 15 6 -0.007233060 0.000003982 -0.007817000 16 6 -0.000806315 -0.009519676 0.009076711 17 6 -0.000814515 0.009490591 0.009097890 18 1 0.000423226 -0.000001281 0.003734236 19 1 0.001632715 0.002789983 -0.004232076 20 1 0.001632241 -0.002781798 -0.004237778 21 1 0.003950735 -0.000004058 0.000139379 22 8 0.004049762 0.005729772 -0.001393482 23 8 0.004052217 -0.005728812 -0.001399539 ------------------------------------------------------------------- Cartesian Forces: Max 0.009519676 RMS 0.004087714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005728241 RMS 0.001404433 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 --- -0.04203 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00736 0.01363 0.01369 0.01493 0.01582 Eigenvalues --- 0.01827 0.01977 0.02290 0.02358 0.02509 Eigenvalues --- 0.02907 0.03107 0.03316 0.03318 0.03725 Eigenvalues --- 0.04171 0.04290 0.04729 0.05028 0.05279 Eigenvalues --- 0.05302 0.05451 0.05630 0.06217 0.06465 Eigenvalues --- 0.08238 0.08398 0.08865 0.09429 0.11210 Eigenvalues --- 0.11790 0.12182 0.12728 0.15489 0.16232 Eigenvalues --- 0.16921 0.18900 0.23090 0.23912 0.25533 Eigenvalues --- 0.26075 0.27577 0.28268 0.29832 0.30385 Eigenvalues --- 0.31000 0.32080 0.33288 0.33984 0.35159 Eigenvalues --- 0.35179 0.36042 0.36146 0.38798 0.38920 Eigenvalues --- 0.40713 0.40988 0.43286 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.55583 -0.55574 0.18266 -0.18261 -0.14314 D98 R23 D85 D87 D15 1 0.14311 0.13459 -0.11440 0.11439 -0.11010 RFO step: Lambda0=7.590277335D-04 Lambda=-3.67339208D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02745755 RMS(Int)= 0.00035218 Iteration 2 RMS(Cart)= 0.00034580 RMS(Int)= 0.00016598 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05460 0.00058 0.00000 0.00191 0.00191 2.05651 R2 2.65540 -0.00452 0.00000 0.00383 0.00356 2.65896 R3 2.62413 0.00573 0.00000 -0.00474 -0.00487 2.61927 R4 2.05461 0.00058 0.00000 0.00191 0.00191 2.05651 R5 2.62413 0.00573 0.00000 -0.00472 -0.00485 2.61927 R6 2.05817 -0.00012 0.00000 -0.00022 -0.00022 2.05795 R7 2.85713 0.00124 0.00000 0.00506 0.00510 2.86224 R8 4.22852 0.00084 0.00000 0.12792 0.12806 4.35658 R9 2.05816 -0.00012 0.00000 -0.00021 -0.00021 2.05795 R10 2.85712 0.00124 0.00000 0.00508 0.00512 2.86224 R11 4.22820 0.00084 0.00000 0.12786 0.12800 4.35620 R12 2.07889 -0.00229 0.00000 -0.00844 -0.00844 2.07045 R13 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R14 2.93270 0.00133 0.00000 0.01204 0.01196 2.94467 R15 4.34839 0.00153 0.00000 0.07415 0.07415 4.42254 R16 2.08326 -0.00213 0.00000 -0.00673 -0.00673 2.07653 R17 2.07889 -0.00229 0.00000 -0.00843 -0.00844 2.07045 R18 4.35103 0.00152 0.00000 0.07335 0.07334 4.42437 R19 2.07566 -0.00055 0.00000 0.00031 0.00031 2.07597 R20 2.07269 -0.00059 0.00000 0.00198 0.00183 2.07452 R21 2.70701 -0.00401 0.00000 -0.01490 -0.01502 2.69199 R22 2.70702 -0.00401 0.00000 -0.01492 -0.01503 2.69199 R23 2.63023 0.00238 0.00000 -0.00819 -0.00777 2.62247 R24 2.03229 0.00089 0.00000 0.00288 0.00288 2.03517 R25 2.64268 -0.00220 0.00000 -0.01143 -0.01142 2.63126 R26 2.03228 0.00089 0.00000 0.00290 0.00290 2.03518 R27 2.64265 -0.00219 0.00000 -0.01139 -0.01139 2.63127 A1 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A2 2.10596 -0.00008 0.00000 -0.00658 -0.00680 2.09916 A3 2.06417 -0.00014 0.00000 0.00345 0.00332 2.06750 A4 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A5 2.06416 -0.00015 0.00000 0.00344 0.00331 2.06747 A6 2.10596 -0.00008 0.00000 -0.00657 -0.00679 2.09916 A7 2.09348 -0.00069 0.00000 -0.01162 -0.01204 2.08144 A8 2.09879 -0.00030 0.00000 0.00092 0.00116 2.09995 A9 1.70006 0.00291 0.00000 0.02260 0.02247 1.72253 A10 2.01364 0.00020 0.00000 0.00485 0.00495 2.01859 A11 1.71688 0.00018 0.00000 0.01607 0.01629 1.73318 A12 1.66295 -0.00129 0.00000 -0.02526 -0.02522 1.63772 A13 2.09352 -0.00069 0.00000 -0.01165 -0.01207 2.08144 A14 2.09887 -0.00030 0.00000 0.00087 0.00110 2.09997 A15 1.70005 0.00291 0.00000 0.02264 0.02251 1.72256 A16 2.01368 0.00020 0.00000 0.00480 0.00491 2.01858 A17 1.71644 0.00019 0.00000 0.01636 0.01659 1.73303 A18 1.66302 -0.00130 0.00000 -0.02526 -0.02523 1.63779 A19 1.92193 -0.00001 0.00000 -0.00742 -0.00717 1.91476 A20 1.87865 0.00009 0.00000 -0.00033 -0.00037 1.87828 A21 1.96757 -0.00039 0.00000 -0.00013 -0.00031 1.96726 A22 1.84409 -0.00013 0.00000 -0.00037 -0.00043 1.84366 A23 1.93720 0.00030 0.00000 0.01026 0.01013 1.94733 A24 1.90929 0.00015 0.00000 -0.00234 -0.00218 1.90711 A25 2.15200 0.00000 0.00000 0.00490 0.00473 2.15673 A26 1.96757 -0.00039 0.00000 -0.00013 -0.00032 1.96725 A27 1.87859 0.00009 0.00000 -0.00030 -0.00033 1.87825 A28 1.92199 -0.00001 0.00000 -0.00743 -0.00718 1.91480 A29 1.90926 0.00015 0.00000 -0.00233 -0.00216 1.90710 A30 1.93721 0.00030 0.00000 0.01026 0.01012 1.94733 A31 1.84412 -0.00013 0.00000 -0.00039 -0.00045 1.84367 A32 2.15101 0.00000 0.00000 0.00522 0.00504 2.15605 A33 1.96620 -0.00221 0.00000 -0.04327 -0.04323 1.92296 A34 1.90589 0.00048 0.00000 0.01016 0.01008 1.91597 A35 1.90589 0.00048 0.00000 0.01017 0.01009 1.91598 A36 1.90549 -0.00010 0.00000 0.01089 0.01094 1.91643 A37 1.90546 -0.00011 0.00000 0.01090 0.01095 1.91641 A38 1.87260 0.00165 0.00000 0.00325 0.00291 1.87552 A39 1.87229 -0.00033 0.00000 -0.00656 -0.00654 1.86575 A40 1.53713 0.00144 0.00000 0.00835 0.00786 1.54498 A41 1.81121 0.00233 0.00000 0.03133 0.03126 1.84247 A42 2.26368 -0.00235 0.00000 -0.03646 -0.03629 2.22739 A43 1.90426 -0.00095 0.00000 -0.00061 -0.00085 1.90341 A44 1.97482 0.00160 0.00000 0.02141 0.02092 1.99574 A45 1.87217 -0.00032 0.00000 -0.00644 -0.00643 1.86574 A46 1.53728 0.00143 0.00000 0.00835 0.00786 1.54514 A47 1.81108 0.00233 0.00000 0.03137 0.03129 1.84237 A48 2.26366 -0.00235 0.00000 -0.03648 -0.03630 2.22736 A49 1.90429 -0.00095 0.00000 -0.00065 -0.00089 1.90341 A50 1.97485 0.00160 0.00000 0.02137 0.02089 1.99574 A51 1.06652 -0.00019 0.00000 -0.00778 -0.00787 1.05866 A52 1.81125 -0.00015 0.00000 -0.00278 -0.00278 1.80847 A53 1.81110 -0.00015 0.00000 -0.00275 -0.00274 1.80837 A54 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A55 1.86998 0.00008 0.00000 -0.00300 -0.00316 1.86683 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 -2.93784 0.00119 0.00000 0.03717 0.03733 -2.90051 D3 2.93782 -0.00118 0.00000 -0.03709 -0.03725 2.90057 D4 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D5 -0.02955 -0.00159 0.00000 -0.05887 -0.05869 -0.08824 D6 -2.74007 0.00045 0.00000 -0.04456 -0.04454 -2.78461 D7 1.78804 0.00025 0.00000 -0.02887 -0.02885 1.75919 D8 -2.96602 -0.00041 0.00000 -0.02188 -0.02160 -2.98763 D9 0.60664 0.00163 0.00000 -0.00757 -0.00745 0.59919 D10 -1.14843 0.00143 0.00000 0.00812 0.00824 -1.14019 D11 2.96572 0.00041 0.00000 0.02212 0.02184 2.98756 D12 -0.60653 -0.00163 0.00000 0.00744 0.00732 -0.59921 D13 1.14864 -0.00144 0.00000 -0.00824 -0.00836 1.14028 D14 0.02928 0.00160 0.00000 0.05915 0.05897 0.08825 D15 2.74022 -0.00045 0.00000 0.04446 0.04444 2.78467 D16 -1.78779 -0.00026 0.00000 0.02878 0.02876 -1.75903 D17 -0.57583 -0.00147 0.00000 0.00835 0.00823 -0.56760 D18 1.53127 -0.00146 0.00000 0.00516 0.00511 1.53638 D19 -2.74974 -0.00157 0.00000 0.00068 0.00069 -2.74905 D20 2.97805 0.00068 0.00000 0.02589 0.02588 3.00393 D21 -1.19804 0.00069 0.00000 0.02270 0.02276 -1.17528 D22 0.80414 0.00058 0.00000 0.01822 0.01834 0.82249 D23 1.20015 0.00110 0.00000 0.01963 0.01941 1.21956 D24 -2.97593 0.00111 0.00000 0.01644 0.01629 -2.95964 D25 -0.97375 0.00100 0.00000 0.01196 0.01187 -0.96188 D26 0.99946 -0.00104 0.00000 -0.01168 -0.01154 0.98792 D27 -1.29060 0.00100 0.00000 0.02568 0.02573 -1.26487 D28 3.01383 -0.00118 0.00000 -0.00069 -0.00077 3.01307 D29 3.12645 -0.00097 0.00000 -0.01409 -0.01377 3.11268 D30 0.83638 0.00107 0.00000 0.02327 0.02351 0.85989 D31 -1.14237 -0.00111 0.00000 -0.00309 -0.00299 -1.14536 D32 -1.12078 -0.00101 0.00000 -0.01160 -0.01136 -1.13214 D33 2.87234 0.00103 0.00000 0.02577 0.02591 2.89825 D34 0.89359 -0.00115 0.00000 -0.00060 -0.00058 0.89300 D35 2.74930 0.00157 0.00000 -0.00047 -0.00048 2.74882 D36 -1.53173 0.00146 0.00000 -0.00494 -0.00489 -1.53662 D37 0.57544 0.00147 0.00000 -0.00816 -0.00804 0.56740 D38 -0.80418 -0.00059 0.00000 -0.01836 -0.01848 -0.82266 D39 1.19798 -0.00069 0.00000 -0.02283 -0.02289 1.17509 D40 -2.97804 -0.00069 0.00000 -0.02606 -0.02604 -3.00408 D41 0.97326 -0.00099 0.00000 -0.01177 -0.01169 0.96157 D42 2.97542 -0.00110 0.00000 -0.01624 -0.01610 2.95932 D43 -1.20060 -0.00110 0.00000 -0.01947 -0.01925 -1.21985 D44 -0.99997 0.00104 0.00000 0.01182 0.01168 -0.98829 D45 1.29011 -0.00100 0.00000 -0.02554 -0.02559 1.26453 D46 -3.01426 0.00118 0.00000 0.00080 0.00088 -3.01338 D47 -3.12688 0.00097 0.00000 0.01419 0.01386 -3.11302 D48 -0.83680 -0.00107 0.00000 -0.02317 -0.02340 -0.86020 D49 1.14202 0.00111 0.00000 0.00317 0.00307 1.14508 D50 1.12037 0.00101 0.00000 0.01168 0.01145 1.13182 D51 -2.87273 -0.00103 0.00000 -0.02567 -0.02582 -2.89855 D52 -0.89392 0.00115 0.00000 0.00067 0.00065 -0.89326 D53 -1.74721 -0.00017 0.00000 -0.02729 -0.02732 -1.77453 D54 2.51199 -0.00020 0.00000 -0.02306 -0.02316 2.48883 D55 0.44402 -0.00046 0.00000 -0.02546 -0.02568 0.41834 D56 0.00025 0.00000 0.00000 -0.00010 -0.00010 0.00015 D57 -2.08921 0.00004 0.00000 0.00195 0.00199 -2.08721 D58 2.16579 -0.00007 0.00000 -0.00214 -0.00205 2.16374 D59 -2.16522 0.00007 0.00000 0.00190 0.00182 -2.16340 D60 2.02851 0.00011 0.00000 0.00395 0.00391 2.03242 D61 0.00032 0.00000 0.00000 -0.00013 -0.00013 0.00019 D62 2.08981 -0.00004 0.00000 -0.00221 -0.00225 2.08756 D63 0.00035 0.00000 0.00000 -0.00015 -0.00015 0.00020 D64 -2.02783 -0.00011 0.00000 -0.00424 -0.00420 -2.03203 D65 -0.48446 0.00060 0.00000 0.03146 0.03144 -0.45302 D66 1.23142 0.00047 0.00000 0.02844 0.02844 1.25986 D67 1.74733 0.00017 0.00000 0.02726 0.02730 1.77462 D68 -0.44395 0.00046 0.00000 0.02545 0.02568 -0.41827 D69 -2.51192 0.00020 0.00000 0.02305 0.02317 -2.48875 D70 0.48436 -0.00060 0.00000 -0.03143 -0.03142 0.45294 D71 -1.23176 -0.00048 0.00000 -0.02835 -0.02835 -1.26011 D72 2.59100 0.00012 0.00000 0.00439 0.00443 2.59542 D73 -2.59053 -0.00012 0.00000 -0.00454 -0.00458 -2.59511 D74 -1.57168 -0.00081 0.00000 -0.00375 -0.00373 -1.57541 D75 -0.47002 -0.00105 0.00000 -0.01269 -0.01273 -0.48275 D76 0.47051 0.00105 0.00000 0.01252 0.01256 0.48307 D77 1.57217 0.00081 0.00000 0.00359 0.00356 1.57573 D78 -2.14151 -0.00277 0.00000 -0.06248 -0.06254 -2.20406 D79 1.98500 -0.00027 0.00000 -0.02241 -0.02243 1.96257 D80 -0.07789 -0.00102 0.00000 -0.04307 -0.04324 -0.12113 D81 2.14155 0.00277 0.00000 0.06248 0.06254 2.20409 D82 -1.98499 0.00027 0.00000 0.02242 0.02245 -1.96254 D83 0.07793 0.00102 0.00000 0.04307 0.04324 0.12117 D84 0.00026 0.00000 0.00000 -0.00007 -0.00007 0.00019 D85 -1.78461 -0.00053 0.00000 0.01241 0.01237 -1.77224 D86 1.95160 0.00209 0.00000 0.03278 0.03260 1.98420 D87 1.78504 0.00053 0.00000 -0.01265 -0.01261 1.77243 D88 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D89 -2.54681 0.00261 0.00000 0.02021 0.02007 -2.52674 D90 -1.95128 -0.00208 0.00000 -0.03285 -0.03267 -1.98395 D91 2.54703 -0.00261 0.00000 -0.02037 -0.02022 2.52681 D92 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D93 -1.94280 0.00021 0.00000 0.01925 0.01918 -1.92362 D94 0.04880 0.00057 0.00000 0.02684 0.02686 0.07566 D95 2.70242 -0.00288 0.00000 -0.00993 -0.01045 2.69198 D96 1.94251 -0.00020 0.00000 -0.01914 -0.01906 1.92345 D97 -0.04889 -0.00057 0.00000 -0.02686 -0.02688 -0.07577 D98 -2.70259 0.00288 0.00000 0.01005 0.01057 -2.69202 Item Value Threshold Converged? Maximum Force 0.005728 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.117530 0.001800 NO RMS Displacement 0.027416 0.001200 NO Predicted change in Energy=-1.618899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.811261 0.393436 0.044097 2 1 0 -4.376854 -0.146673 -0.712668 3 6 0 -3.810882 1.800496 0.044976 4 1 0 -4.376178 2.341861 -0.711112 5 6 0 -2.869968 -0.267793 0.817335 6 1 0 -2.761881 -1.346791 0.717132 7 6 0 -2.869170 2.460227 0.818990 8 1 0 -2.760447 3.539283 0.720098 9 6 0 -2.420546 1.874402 2.141737 10 1 0 -1.437275 2.276755 2.409516 11 1 0 -3.109930 2.236834 2.916895 12 6 0 -2.421114 0.316153 2.140831 13 1 0 -3.110917 -0.046672 2.915433 14 1 0 -1.438185 -0.087226 2.408331 15 6 0 0.715809 1.095574 1.045336 16 6 0 -0.968099 0.402652 -0.299924 17 6 0 -0.967880 1.790402 -0.299219 18 1 0 1.789498 1.095486 0.812914 19 1 0 -1.244506 -0.254301 -1.107308 20 1 0 -1.244090 2.448237 -1.105954 21 1 0 0.563722 1.095092 2.132536 22 8 0 0.098235 -0.052552 0.471115 23 8 0 0.098656 2.244476 0.472217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088259 0.000000 3 C 1.407060 2.164675 0.000000 4 H 2.164678 2.488534 1.088258 0.000000 5 C 1.386057 2.150880 2.399932 3.378626 0.000000 6 H 2.140693 2.468350 3.384909 4.272235 1.089018 7 C 2.399921 3.378612 1.386060 2.150883 2.728021 8 H 3.384898 4.272220 2.140697 2.468353 3.809892 9 C 2.920178 4.007433 2.516923 3.490238 2.558324 10 H 3.844205 4.925665 3.384063 4.287157 3.326015 11 H 3.484674 4.523266 2.988251 3.844068 3.277024 12 C 2.516898 3.490213 2.920160 4.007412 1.514630 13 H 2.988101 3.843919 3.484466 4.523031 2.123432 14 H 3.384099 4.287184 3.844298 4.925768 2.147993 15 C 4.689332 5.528922 4.689196 5.528713 3.842987 16 C 2.863914 3.477316 3.186587 3.942665 2.305400 17 C 3.186564 3.942627 2.863779 3.477105 3.016753 18 H 5.696705 6.472577 5.696579 6.472377 4.854809 19 H 2.886785 3.158945 3.483710 4.087101 2.519238 20 H 3.483559 4.086862 2.886629 3.158669 3.703962 21 H 4.898405 5.834935 4.898230 5.834671 3.921408 22 O 3.957955 4.629970 4.347019 5.210685 2.996068 23 O 4.347077 5.210733 3.957794 4.629675 3.904271 6 7 8 9 10 6 H 0.000000 7 C 3.809892 0.000000 8 H 4.886075 1.089018 0.000000 9 C 3.538658 1.514633 2.215495 0.000000 10 H 4.212937 2.147967 2.489758 1.095635 0.000000 11 H 4.219297 2.123459 2.577680 1.098852 1.748371 12 C 2.215496 2.558334 3.538672 1.558250 2.209999 13 H 2.577725 3.276898 4.219171 2.183059 2.907808 14 H 2.489745 3.326145 4.213084 2.209998 2.363982 15 C 4.262298 3.842602 4.261672 3.412535 2.809261 16 C 2.704183 3.016564 3.753853 3.199588 3.327680 17 C 3.754116 2.305203 2.703865 2.841753 2.791794 18 H 5.166133 4.854456 5.165535 4.482962 3.789010 19 H 2.612382 3.703893 4.475351 4.058416 4.337218 20 H 4.475440 2.519214 2.612314 3.501547 3.524948 21 H 4.361857 3.920937 4.361095 3.084359 2.340306 22 O 3.148943 3.903917 4.597317 3.584464 3.397184 23 O 4.597810 2.995796 3.148402 3.044771 2.472499 11 12 13 14 15 11 H 0.000000 12 C 2.183062 0.000000 13 H 2.283507 1.098854 0.000000 14 H 2.907683 1.095636 1.748379 0.000000 15 C 4.409250 3.412900 4.409742 2.810064 0.000000 16 C 4.277802 2.841833 3.889998 2.792061 2.263937 17 C 3.889867 3.199865 4.278018 3.328287 2.263939 18 H 5.452871 4.483299 5.453364 3.789736 1.098557 19 H 5.087216 3.501460 4.439487 3.524932 3.209185 20 H 4.439523 4.058667 5.087354 4.337792 3.209198 21 H 3.926132 3.084811 3.926771 2.341276 1.097786 22 O 4.638474 3.044833 4.034028 2.472770 1.424542 23 O 4.033798 3.584960 4.638968 3.398125 1.424542 16 17 18 19 20 16 C 0.000000 17 C 1.387750 0.000000 18 H 3.053321 3.053339 0.000000 19 H 1.076966 2.215929 3.835929 0.000000 20 H 2.215914 1.076968 3.835967 2.702538 0.000000 21 H 2.956825 2.956804 1.801090 3.948055 3.948038 22 O 1.392401 2.264176 2.072483 2.082084 3.246987 23 O 2.264174 1.392406 2.072487 3.246979 2.082092 21 22 23 21 H 0.000000 22 O 2.072217 0.000000 23 O 2.072204 2.297028 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.103707 -0.703055 -0.716784 2 1 0 -2.648342 -1.243417 -1.488593 3 6 0 -2.103487 0.704005 -0.716261 4 1 0 -2.647945 1.245117 -1.487667 5 6 0 -1.183851 -1.363989 0.082080 6 1 0 -1.072961 -2.443002 -0.014848 7 6 0 -1.183358 1.364032 0.083046 8 1 0 -1.072073 2.443073 -0.013118 9 6 0 -0.771020 0.778594 1.417719 10 1 0 0.204522 1.181116 1.712184 11 1 0 -1.481379 1.141155 2.173640 12 6 0 -0.771414 -0.779656 1.417204 13 1 0 -1.482110 -1.142352 2.172746 14 1 0 0.203869 -1.182865 1.711591 15 6 0 2.394220 -0.000197 0.407704 16 6 0 0.747798 -0.693638 -0.982923 17 6 0 0.747866 0.694112 -0.982574 18 1 0 3.473864 -0.000236 0.204733 19 1 0 0.493637 -1.350827 -1.797393 20 1 0 0.493759 1.351711 -1.796732 21 1 0 2.212458 -0.000414 1.490339 22 8 0 1.792690 -1.148534 -0.182892 23 8 0 1.792862 1.148495 -0.182377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097469 1.0247364 0.9593309 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1085764975 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= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000080 0.005290 -0.000024 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488547921 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001314222 0.000249721 -0.000001588 2 1 -0.000001826 0.000008727 -0.000053088 3 6 -0.001315337 -0.000250266 0.000000304 4 1 -0.000002337 -0.000008765 -0.000052932 5 6 0.000978690 -0.000055123 -0.000507289 6 1 -0.000290170 -0.000080646 0.000323351 7 6 0.000980495 0.000058650 -0.000511109 8 1 -0.000293203 0.000081069 0.000326393 9 6 -0.000466510 -0.000034810 0.000444338 10 1 -0.000232436 0.000224163 -0.000404921 11 1 0.000003791 -0.000012970 0.000040678 12 6 -0.000467942 0.000035342 0.000444919 13 1 0.000004815 0.000013093 0.000042028 14 1 -0.000229403 -0.000220730 -0.000408113 15 6 0.000131998 0.000000769 -0.000640744 16 6 -0.000527850 -0.001376721 0.001099479 17 6 -0.000526790 0.001369899 0.001105207 18 1 0.000048909 0.000000270 0.000213398 19 1 0.000288421 0.000354763 -0.000548393 20 1 0.000288881 -0.000353795 -0.000548143 21 1 0.000251151 -0.000002868 0.000342660 22 8 0.001345255 0.000042129 -0.000352778 23 8 0.001345623 -0.000041900 -0.000353657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001376721 RMS 0.000539837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007600 RMS 0.000247903 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00057 0.00208 0.00369 Eigenvalues --- 0.00735 0.01368 0.01422 0.01492 0.01528 Eigenvalues --- 0.01782 0.01977 0.02289 0.02353 0.02508 Eigenvalues --- 0.02901 0.03106 0.03311 0.03317 0.03725 Eigenvalues --- 0.04127 0.04286 0.04726 0.05036 0.05275 Eigenvalues --- 0.05293 0.05448 0.05468 0.06221 0.06463 Eigenvalues --- 0.08229 0.08346 0.08869 0.09355 0.11191 Eigenvalues --- 0.11771 0.12154 0.12716 0.15481 0.16222 Eigenvalues --- 0.16911 0.18888 0.23043 0.23905 0.25519 Eigenvalues --- 0.26043 0.27574 0.28249 0.29809 0.30385 Eigenvalues --- 0.30981 0.32068 0.33289 0.33977 0.35159 Eigenvalues --- 0.35179 0.36041 0.36145 0.38797 0.38919 Eigenvalues --- 0.40705 0.40971 0.43197 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 0.55808 0.55807 -0.17998 0.17996 0.14543 D98 R23 D85 D87 D12 1 -0.14543 -0.13259 0.11204 -0.11200 0.10538 RFO step: Lambda0=3.039539234D-06 Lambda=-2.21630459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00852822 RMS(Int)= 0.00007600 Iteration 2 RMS(Cart)= 0.00006801 RMS(Int)= 0.00004318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R2 2.65896 -0.00009 0.00000 0.00188 0.00187 2.66083 R3 2.61927 0.00101 0.00000 0.00047 0.00047 2.61973 R4 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R5 2.61927 0.00101 0.00000 0.00046 0.00046 2.61973 R6 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R7 2.86224 0.00009 0.00000 0.00074 0.00070 2.86294 R8 4.35658 0.00064 0.00000 0.02317 0.02320 4.37977 R9 2.05795 0.00002 0.00000 0.00010 0.00010 2.05805 R10 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R11 4.35620 0.00064 0.00000 0.02337 0.02339 4.37960 R12 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.94467 -0.00003 0.00000 0.00036 0.00033 2.94499 R15 4.42254 0.00052 0.00000 0.00066 0.00065 4.42318 R16 2.07653 0.00002 0.00000 0.00012 0.00012 2.07666 R17 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R18 4.42437 0.00051 0.00000 -0.00091 -0.00092 4.42345 R19 2.07597 0.00000 0.00000 -0.00088 -0.00088 2.07509 R20 2.07452 0.00027 0.00000 0.00175 0.00177 2.07629 R21 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R22 2.69199 -0.00013 0.00000 0.00078 0.00075 2.69274 R23 2.62247 0.00089 0.00000 0.00197 0.00205 2.62452 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63126 0.00052 0.00000 0.00103 0.00109 2.63235 R26 2.03518 0.00012 0.00000 0.00057 0.00057 2.03575 R27 2.63127 0.00052 0.00000 0.00102 0.00108 2.63235 A1 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A2 2.09916 0.00008 0.00000 0.00009 0.00010 2.09926 A3 2.06750 -0.00010 0.00000 0.00025 0.00025 2.06774 A4 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A5 2.06747 -0.00010 0.00000 0.00026 0.00026 2.06773 A6 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A7 2.08144 -0.00005 0.00000 -0.00064 -0.00068 2.08076 A8 2.09995 -0.00011 0.00000 -0.00060 -0.00061 2.09934 A9 1.72253 0.00058 0.00000 0.00440 0.00442 1.72695 A10 2.01859 0.00000 0.00000 -0.00181 -0.00180 2.01679 A11 1.73318 0.00001 0.00000 0.00614 0.00613 1.73931 A12 1.63772 -0.00025 0.00000 -0.00357 -0.00359 1.63413 A13 2.08144 -0.00005 0.00000 -0.00065 -0.00068 2.08076 A14 2.09997 -0.00011 0.00000 -0.00064 -0.00064 2.09933 A15 1.72256 0.00058 0.00000 0.00439 0.00441 1.72697 A16 2.01858 0.00000 0.00000 -0.00181 -0.00180 2.01678 A17 1.73303 0.00002 0.00000 0.00626 0.00625 1.73928 A18 1.63779 -0.00025 0.00000 -0.00360 -0.00361 1.63418 A19 1.91476 0.00000 0.00000 -0.00487 -0.00490 1.90986 A20 1.87828 -0.00003 0.00000 0.00156 0.00157 1.87986 A21 1.96726 0.00007 0.00000 0.00049 0.00049 1.96776 A22 1.84366 0.00003 0.00000 0.00029 0.00030 1.84396 A23 1.94733 -0.00006 0.00000 0.00252 0.00253 1.94986 A24 1.90711 0.00000 0.00000 0.00002 0.00001 1.90712 A25 2.15673 0.00021 0.00000 -0.00190 -0.00193 2.15480 A26 1.96725 0.00007 0.00000 0.00049 0.00049 1.96775 A27 1.87825 -0.00003 0.00000 0.00160 0.00161 1.87986 A28 1.91480 0.00000 0.00000 -0.00489 -0.00492 1.90988 A29 1.90710 0.00000 0.00000 0.00003 0.00002 1.90712 A30 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94985 A31 1.84367 0.00003 0.00000 0.00026 0.00028 1.84395 A32 2.15605 0.00021 0.00000 -0.00131 -0.00134 2.15471 A33 1.92296 0.00018 0.00000 -0.00300 -0.00306 1.91990 A34 1.91597 -0.00005 0.00000 -0.00022 -0.00018 1.91579 A35 1.91598 -0.00005 0.00000 -0.00022 -0.00018 1.91580 A36 1.91643 -0.00023 0.00000 0.00256 0.00267 1.91910 A37 1.91641 -0.00023 0.00000 0.00258 0.00269 1.91910 A38 1.87552 0.00038 0.00000 -0.00165 -0.00188 1.87364 A39 1.86575 -0.00010 0.00000 -0.00145 -0.00146 1.86429 A40 1.54498 0.00015 0.00000 0.00002 -0.00002 1.54496 A41 1.84247 0.00054 0.00000 0.01939 0.01942 1.86189 A42 2.22739 -0.00023 0.00000 -0.00791 -0.00791 2.21948 A43 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90250 A44 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A45 1.86574 -0.00010 0.00000 -0.00142 -0.00143 1.86431 A46 1.54514 0.00015 0.00000 -0.00008 -0.00012 1.54502 A47 1.84237 0.00054 0.00000 0.01943 0.01947 1.86184 A48 2.22736 -0.00023 0.00000 -0.00789 -0.00789 2.21947 A49 1.90341 -0.00017 0.00000 -0.00080 -0.00091 1.90249 A50 1.99574 0.00010 0.00000 -0.00079 -0.00086 1.99488 A51 1.05866 -0.00018 0.00000 0.00263 0.00262 1.06128 A52 1.80847 0.00013 0.00000 0.01424 0.01419 1.82266 A53 1.80837 0.00013 0.00000 0.01433 0.01429 1.82266 A54 1.86683 -0.00004 0.00000 -0.00116 -0.00137 1.86546 A55 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 -2.90051 0.00009 0.00000 0.00128 0.00128 -2.89923 D3 2.90057 -0.00009 0.00000 -0.00132 -0.00132 2.89925 D4 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D5 -0.08824 -0.00025 0.00000 -0.01002 -0.01002 -0.09826 D6 -2.78461 0.00015 0.00000 -0.00184 -0.00185 -2.78646 D7 1.75919 0.00012 0.00000 -0.00017 -0.00017 1.75902 D8 -2.98763 -0.00015 0.00000 -0.00858 -0.00857 -2.99620 D9 0.59919 0.00025 0.00000 -0.00040 -0.00040 0.59879 D10 -1.14019 0.00022 0.00000 0.00127 0.00128 -1.13892 D11 2.98756 0.00015 0.00000 0.00867 0.00866 2.99622 D12 -0.59921 -0.00025 0.00000 0.00039 0.00040 -0.59881 D13 1.14028 -0.00022 0.00000 -0.00132 -0.00133 1.13896 D14 0.08825 0.00025 0.00000 0.01004 0.01004 0.09829 D15 2.78467 -0.00015 0.00000 0.00177 0.00177 2.78644 D16 -1.75903 -0.00012 0.00000 0.00006 0.00005 -1.75898 D17 -0.56760 -0.00029 0.00000 0.00044 0.00044 -0.56716 D18 1.53638 -0.00027 0.00000 0.00185 0.00186 1.53823 D19 -2.74905 -0.00025 0.00000 0.00052 0.00053 -2.74852 D20 3.00393 0.00011 0.00000 0.00807 0.00807 3.01200 D21 -1.17528 0.00012 0.00000 0.00948 0.00948 -1.16579 D22 0.82249 0.00014 0.00000 0.00815 0.00815 0.83064 D23 1.21956 0.00022 0.00000 0.00330 0.00331 1.22288 D24 -2.95964 0.00023 0.00000 0.00472 0.00473 -2.95492 D25 -0.96188 0.00025 0.00000 0.00338 0.00340 -0.95848 D26 0.98792 -0.00011 0.00000 -0.00163 -0.00164 0.98628 D27 -1.26487 0.00010 0.00000 0.00711 0.00711 -1.25776 D28 3.01307 -0.00010 0.00000 0.00598 0.00596 3.01903 D29 3.11268 0.00001 0.00000 0.00068 0.00070 3.11338 D30 0.85989 0.00022 0.00000 0.00942 0.00945 0.86933 D31 -1.14536 0.00002 0.00000 0.00829 0.00829 -1.13707 D32 -1.13214 -0.00004 0.00000 -0.00098 -0.00097 -1.13312 D33 2.89825 0.00017 0.00000 0.00776 0.00777 2.90602 D34 0.89300 -0.00003 0.00000 0.00663 0.00662 0.89962 D35 2.74882 0.00025 0.00000 -0.00027 -0.00028 2.74854 D36 -1.53662 0.00027 0.00000 -0.00159 -0.00159 -1.53821 D37 0.56740 0.00029 0.00000 -0.00021 -0.00021 0.56719 D38 -0.82266 -0.00014 0.00000 -0.00799 -0.00800 -0.83066 D39 1.17509 -0.00012 0.00000 -0.00931 -0.00931 1.16578 D40 -3.00408 -0.00011 0.00000 -0.00793 -0.00793 -3.01201 D41 0.96157 -0.00025 0.00000 -0.00310 -0.00312 0.95845 D42 2.95932 -0.00023 0.00000 -0.00442 -0.00443 2.95489 D43 -1.21985 -0.00022 0.00000 -0.00304 -0.00305 -1.22290 D44 -0.98829 0.00011 0.00000 0.00192 0.00192 -0.98637 D45 1.26453 -0.00010 0.00000 -0.00683 -0.00683 1.25769 D46 -3.01338 0.00010 0.00000 -0.00572 -0.00570 -3.01908 D47 -3.11302 -0.00001 0.00000 -0.00042 -0.00044 -3.11345 D48 -0.86020 -0.00022 0.00000 -0.00917 -0.00919 -0.86940 D49 1.14508 -0.00002 0.00000 -0.00806 -0.00806 1.13702 D50 1.13182 0.00004 0.00000 0.00123 0.00122 1.13304 D51 -2.89855 -0.00017 0.00000 -0.00752 -0.00754 -2.90608 D52 -0.89326 0.00003 0.00000 -0.00641 -0.00641 -0.89967 D53 -1.77453 -0.00015 0.00000 -0.00485 -0.00482 -1.77935 D54 2.48883 -0.00013 0.00000 -0.00447 -0.00445 2.48438 D55 0.41834 -0.00011 0.00000 -0.00602 -0.00599 0.41235 D56 0.00015 0.00000 0.00000 -0.00016 -0.00016 -0.00001 D57 -2.08721 0.00000 0.00000 -0.00250 -0.00252 -2.08973 D58 2.16374 0.00000 0.00000 -0.00432 -0.00435 2.15939 D59 -2.16340 0.00000 0.00000 0.00398 0.00401 -2.15940 D60 2.03242 0.00000 0.00000 0.00164 0.00165 2.03407 D61 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00001 D62 2.08756 0.00000 0.00000 0.00213 0.00215 2.08971 D63 0.00020 0.00000 0.00000 -0.00021 -0.00021 -0.00001 D64 -2.03203 0.00000 0.00000 -0.00203 -0.00205 -2.03407 D65 -0.45302 0.00013 0.00000 0.00671 0.00668 -0.44634 D66 1.25986 0.00019 0.00000 0.01616 0.01617 1.27603 D67 1.77462 0.00015 0.00000 0.00480 0.00477 1.77939 D68 -0.41827 0.00011 0.00000 0.00598 0.00596 -0.41231 D69 -2.48875 0.00013 0.00000 0.00444 0.00442 -2.48433 D70 0.45294 -0.00013 0.00000 -0.00665 -0.00663 0.44631 D71 -1.26011 -0.00019 0.00000 -0.01594 -0.01595 -1.27606 D72 2.59542 0.00007 0.00000 -0.00362 -0.00369 2.59173 D73 -2.59511 -0.00007 0.00000 0.00332 0.00339 -2.59172 D74 -1.57541 -0.00002 0.00000 -0.00416 -0.00416 -1.57956 D75 -0.48275 -0.00017 0.00000 0.00278 0.00292 -0.47983 D76 0.48307 0.00017 0.00000 -0.00309 -0.00323 0.47984 D77 1.57573 0.00002 0.00000 0.00385 0.00385 1.57957 D78 -2.20406 -0.00038 0.00000 -0.03696 -0.03691 -2.24096 D79 1.96257 -0.00043 0.00000 -0.03474 -0.03470 1.92787 D80 -0.12113 -0.00025 0.00000 -0.03831 -0.03833 -0.15946 D81 2.20409 0.00038 0.00000 0.03691 0.03685 2.24095 D82 -1.96254 0.00043 0.00000 0.03470 0.03466 -1.92788 D83 0.12117 0.00025 0.00000 0.03826 0.03828 0.15945 D84 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00004 D85 -1.77224 -0.00001 0.00000 0.00485 0.00487 -1.76737 D86 1.98420 0.00049 0.00000 0.02133 0.02134 2.00555 D87 1.77243 0.00001 0.00000 -0.00506 -0.00507 1.76736 D88 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D89 -2.52674 0.00050 0.00000 0.01643 0.01642 -2.51032 D90 -1.98395 -0.00049 0.00000 -0.02157 -0.02158 -2.00553 D91 2.52681 -0.00050 0.00000 -0.01657 -0.01657 2.51025 D92 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D93 -1.92362 0.00006 0.00000 0.01621 0.01616 -1.90746 D94 0.07566 0.00013 0.00000 0.02399 0.02400 0.09966 D95 2.69198 -0.00041 0.00000 0.00711 0.00707 2.69905 D96 1.92345 -0.00006 0.00000 -0.01602 -0.01596 1.90748 D97 -0.07577 -0.00013 0.00000 -0.02385 -0.02386 -0.09962 D98 -2.69202 0.00041 0.00000 -0.00701 -0.00697 -2.69899 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.043187 0.001800 NO RMS Displacement 0.008515 0.001200 NO Predicted change in Energy=-1.111237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818684 0.392927 0.046531 2 1 0 -4.384300 -0.146649 -0.710675 3 6 0 -3.818346 1.800977 0.047366 4 1 0 -4.383710 2.341725 -0.709192 5 6 0 -2.876500 -0.268669 0.818813 6 1 0 -2.774781 -1.348800 0.723707 7 6 0 -2.875830 2.461194 0.820421 8 1 0 -2.773603 3.541390 0.726612 9 6 0 -2.425823 1.874580 2.142774 10 1 0 -1.442337 2.279581 2.405206 11 1 0 -3.112743 2.236949 2.920238 12 6 0 -2.426197 0.316157 2.141854 13 1 0 -3.113280 -0.046802 2.918899 14 1 0 -1.442906 -0.089622 2.403815 15 6 0 0.727449 1.095406 1.042337 16 6 0 -0.959669 0.402109 -0.298075 17 6 0 -0.959394 1.790945 -0.297269 18 1 0 1.805051 1.095319 0.831194 19 1 0 -1.238980 -0.248186 -1.110242 20 1 0 -1.238410 2.442284 -1.108701 21 1 0 0.557154 1.094800 2.127785 22 8 0 0.121066 -0.052170 0.454274 23 8 0 0.121509 2.243912 0.455634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088313 0.000000 3 C 1.408051 2.165220 0.000000 4 H 2.165222 2.488374 1.088313 0.000000 5 C 1.386304 2.151205 2.401174 3.379443 0.000000 6 H 2.140541 2.468435 3.386379 4.273386 1.089071 7 C 2.401168 3.379435 1.386303 2.151207 2.729863 8 H 3.386374 4.273379 2.140538 2.468435 3.812564 9 C 2.920546 4.007888 2.516996 3.490738 2.559199 10 H 3.843154 4.924475 3.381403 4.284274 3.326717 11 H 3.486683 4.525696 2.990208 3.846960 3.278707 12 C 2.517001 3.490742 2.920557 4.007898 1.515002 13 H 2.990226 3.846982 3.486705 4.525715 2.125006 14 H 3.381414 4.284285 3.843167 4.924489 2.144640 15 C 4.706637 5.544883 4.706596 5.544827 3.859936 16 C 2.879723 3.492774 3.201280 3.956662 2.317676 17 C 3.201280 3.956659 2.879666 3.492703 3.027035 18 H 5.721490 6.498300 5.721445 6.498236 4.876221 19 H 2.898970 3.172224 3.491741 4.093630 2.530444 20 H 3.491739 4.093608 2.898937 3.172165 3.707818 21 H 4.896142 5.832325 4.896104 5.832272 3.919494 22 O 3.985724 4.654498 4.372493 5.232340 3.027402 23 O 4.372486 5.232339 3.985641 4.654394 3.928488 6 7 8 9 10 6 H 0.000000 7 C 3.812560 0.000000 8 H 4.890192 1.089071 0.000000 9 C 3.539167 1.515004 2.214661 0.000000 10 H 4.215210 2.144628 2.486385 1.095509 0.000000 11 H 4.218597 2.125005 2.574603 1.098918 1.748523 12 C 2.214663 2.559207 3.539171 1.558424 2.211870 13 H 2.574616 3.278725 4.218605 2.183272 2.909981 14 H 2.486400 3.326720 4.215212 2.211867 2.369203 15 C 4.282672 3.859824 4.282510 3.429460 2.822703 16 C 2.721094 3.026968 3.767682 3.205545 3.326499 17 C 3.767761 2.317583 2.720982 2.848019 2.788434 18 H 5.192314 4.876103 5.192136 4.497531 3.798094 19 H 2.633136 3.707759 4.482186 4.061631 4.334666 20 H 4.482240 2.530418 2.633102 3.507752 3.523577 21 H 4.363989 3.919390 4.363833 3.083251 2.340648 22 O 3.184301 3.928415 4.622440 3.612484 3.418688 23 O 4.622547 3.027264 3.184110 3.077621 2.499544 11 12 13 14 15 11 H 0.000000 12 C 2.183270 0.000000 13 H 2.283751 1.098919 0.000000 14 H 2.909979 1.095509 1.748513 0.000000 15 C 4.424557 3.429525 4.424627 2.822826 0.000000 16 C 4.284846 2.848042 3.897241 2.788463 2.263566 17 C 3.897202 3.205593 4.284889 3.326585 2.263572 18 H 5.463709 4.497597 5.463784 3.798216 1.098093 19 H 5.092313 3.507719 4.448318 3.523539 3.210246 20 H 4.448330 4.061695 5.092372 4.334759 3.210241 21 H 3.924364 3.083320 3.924437 2.340787 1.098725 22 O 4.666751 3.077684 4.066374 2.499624 1.424938 23 O 4.066290 3.612532 4.666788 3.418799 1.424938 16 17 18 19 20 16 C 0.000000 17 C 1.388836 0.000000 18 H 3.065855 3.065858 0.000000 19 H 1.077271 2.212950 3.852311 0.000000 20 H 2.212945 1.077272 3.852293 2.690471 0.000000 21 H 2.943700 2.943709 1.799554 3.938848 3.938859 22 O 1.392978 2.264792 2.072343 2.082271 3.242432 23 O 2.264787 1.392980 2.072347 3.242445 2.082277 21 22 23 21 H 0.000000 22 O 2.075176 0.000000 23 O 2.075171 2.296082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110595 -0.703925 -0.723712 2 1 0 -2.650995 -1.244008 -1.498762 3 6 0 -2.110533 0.704126 -0.723617 4 1 0 -2.650893 1.244366 -1.498585 5 6 0 -1.194110 -1.364931 0.079385 6 1 0 -1.089138 -2.445093 -0.011761 7 6 0 -1.193975 1.364932 0.079561 8 1 0 -1.088919 2.445099 -0.011423 9 6 0 -0.787444 0.779101 1.416264 10 1 0 0.186841 1.184431 1.710571 11 1 0 -1.499539 1.141746 2.170605 12 6 0 -0.787512 -0.779322 1.416162 13 1 0 -1.499629 -1.142005 2.170464 14 1 0 0.186736 -1.184772 1.710424 15 6 0 2.400336 -0.000041 0.420177 16 6 0 0.758177 -0.694369 -0.974439 17 6 0 0.758180 0.694467 -0.974363 18 1 0 3.484279 -0.000030 0.244463 19 1 0 0.505749 -1.345146 -1.794977 20 1 0 0.505793 1.345325 -1.794851 21 1 0 2.194559 -0.000109 1.499460 22 8 0 1.813754 -1.148043 -0.186834 23 8 0 1.813748 1.148039 -0.186682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093552 1.0139360 0.9497282 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6363537691 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000133 0.002101 -0.000035 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665634 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041095 -0.000065085 0.000007331 2 1 -0.000015760 -0.000007361 0.000024606 3 6 0.000038104 0.000063212 0.000006894 4 1 -0.000015466 0.000007077 0.000024296 5 6 -0.000350309 0.000046916 -0.000026318 6 1 0.000034448 0.000006064 0.000010853 7 6 -0.000350752 -0.000044956 -0.000025579 8 1 0.000034575 -0.000006072 0.000011152 9 6 0.000000854 -0.000013831 0.000014685 10 1 0.000009201 -0.000089103 0.000077541 11 1 -0.000023045 -0.000002721 -0.000048105 12 6 0.000000194 0.000014575 0.000015671 13 1 -0.000024027 0.000003486 -0.000048073 14 1 0.000010388 0.000088740 0.000075527 15 6 0.000090517 0.000000373 -0.000595573 16 6 0.000281301 0.000242957 0.000049364 17 6 0.000280578 -0.000244913 0.000054611 18 1 -0.000069955 0.000000111 -0.000028652 19 1 -0.000050987 -0.000006377 0.000045632 20 1 -0.000051470 0.000006800 0.000046212 21 1 -0.000193744 -0.000000290 -0.000110556 22 8 0.000160618 0.000155647 0.000210767 23 8 0.000163641 -0.000155248 0.000207714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595573 RMS 0.000131893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319488 RMS 0.000061434 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00704 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01822 0.01976 0.02289 0.02364 0.02507 Eigenvalues --- 0.02903 0.03106 0.03305 0.03316 0.03724 Eigenvalues --- 0.04102 0.04284 0.04724 0.05028 0.05274 Eigenvalues --- 0.05284 0.05446 0.05482 0.06209 0.06462 Eigenvalues --- 0.08223 0.08325 0.08866 0.09322 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15474 0.16215 Eigenvalues --- 0.16904 0.18875 0.22982 0.23902 0.25513 Eigenvalues --- 0.26024 0.27569 0.28222 0.29805 0.30384 Eigenvalues --- 0.30980 0.32065 0.33282 0.33971 0.35159 Eigenvalues --- 0.35179 0.36041 0.36145 0.38797 0.38919 Eigenvalues --- 0.40703 0.40963 0.43198 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56338 -0.56331 0.17302 -0.17298 -0.14703 D98 R23 D87 D85 D12 1 0.14700 0.13296 0.11392 -0.11388 -0.10522 RFO step: Lambda0=2.353804288D-06 Lambda=-7.84864520D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185420 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R2 2.66083 0.00001 0.00000 -0.00049 -0.00049 2.66034 R3 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R4 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R5 2.61973 -0.00006 0.00000 0.00042 0.00042 2.62016 R6 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R7 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R8 4.37977 0.00023 0.00000 -0.00241 -0.00241 4.37737 R9 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R10 2.86294 -0.00004 0.00000 0.00027 0.00027 2.86321 R11 4.37960 0.00023 0.00000 -0.00234 -0.00234 4.37725 R12 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.94499 -0.00013 0.00000 -0.00043 -0.00043 2.94456 R15 4.42318 0.00003 0.00000 0.01188 0.01188 4.43506 R16 2.07666 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R17 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R18 4.42345 0.00003 0.00000 0.01151 0.01151 4.43495 R19 2.07509 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R20 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R21 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R22 2.69274 -0.00032 0.00000 -0.00111 -0.00111 2.69163 R23 2.62452 -0.00016 0.00000 0.00067 0.00067 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63235 -0.00001 0.00000 -0.00017 -0.00016 2.63218 R26 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R27 2.63235 -0.00001 0.00000 -0.00017 -0.00017 2.63219 A1 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A2 2.09926 0.00001 0.00000 0.00009 0.00009 2.09934 A3 2.06774 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A4 2.09016 0.00002 0.00000 0.00029 0.00029 2.09046 A5 2.06773 -0.00002 0.00000 -0.00022 -0.00022 2.06752 A6 2.09926 0.00001 0.00000 0.00009 0.00009 2.09935 A7 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08072 A8 2.09934 0.00002 0.00000 -0.00032 -0.00032 2.09902 A9 1.72695 0.00007 0.00000 0.00046 0.00046 1.72741 A10 2.01679 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A11 1.73931 -0.00002 0.00000 0.00045 0.00045 1.73975 A12 1.63413 -0.00006 0.00000 0.00084 0.00084 1.63498 A13 2.08076 -0.00001 0.00000 -0.00005 -0.00005 2.08071 A14 2.09933 0.00002 0.00000 -0.00033 -0.00033 2.09901 A15 1.72697 0.00007 0.00000 0.00045 0.00046 1.72743 A16 2.01678 -0.00001 0.00000 -0.00040 -0.00040 2.01639 A17 1.73928 -0.00002 0.00000 0.00046 0.00046 1.73974 A18 1.63418 -0.00006 0.00000 0.00083 0.00083 1.63501 A19 1.90986 0.00000 0.00000 0.00062 0.00062 1.91049 A20 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A21 1.96776 0.00000 0.00000 -0.00017 -0.00017 1.96759 A22 1.84396 0.00003 0.00000 0.00036 0.00036 1.84433 A23 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A24 1.90712 -0.00001 0.00000 0.00026 0.00027 1.90738 A25 2.15480 0.00002 0.00000 0.00099 0.00098 2.15579 A26 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A27 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A28 1.90988 0.00000 0.00000 0.00060 0.00060 1.91048 A29 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90738 A30 1.94985 -0.00001 0.00000 -0.00081 -0.00082 1.94904 A31 1.84395 0.00003 0.00000 0.00037 0.00037 1.84432 A32 2.15471 0.00002 0.00000 0.00113 0.00112 2.15584 A33 1.91990 0.00011 0.00000 0.00078 0.00078 1.92069 A34 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A35 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91617 A36 1.91910 -0.00013 0.00000 -0.00111 -0.00111 1.91799 A37 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91799 A38 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.86429 -0.00002 0.00000 -0.00005 -0.00005 1.86424 A40 1.54496 -0.00007 0.00000 -0.00030 -0.00030 1.54467 A41 1.86189 0.00011 0.00000 0.00295 0.00295 1.86484 A42 2.21948 0.00003 0.00000 -0.00101 -0.00101 2.21847 A43 1.90250 -0.00002 0.00000 -0.00026 -0.00026 1.90224 A44 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A45 1.86431 -0.00001 0.00000 -0.00004 -0.00004 1.86427 A46 1.54502 -0.00007 0.00000 -0.00034 -0.00034 1.54469 A47 1.86184 0.00011 0.00000 0.00299 0.00299 1.86482 A48 2.21947 0.00003 0.00000 -0.00101 -0.00101 2.21846 A49 1.90249 -0.00002 0.00000 -0.00025 -0.00026 1.90223 A50 1.99488 -0.00001 0.00000 -0.00015 -0.00015 1.99473 A51 1.06128 -0.00005 0.00000 -0.00403 -0.00402 1.05726 A52 1.82266 0.00011 0.00000 0.00104 0.00104 1.82370 A53 1.82266 0.00011 0.00000 0.00105 0.00104 1.82370 A54 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -2.89923 -0.00001 0.00000 -0.00075 -0.00075 -2.89997 D3 2.89925 0.00001 0.00000 0.00072 0.00072 2.89998 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.09826 0.00001 0.00000 0.00011 0.00011 -0.09815 D6 -2.78646 0.00000 0.00000 0.00212 0.00212 -2.78434 D7 1.75902 0.00003 0.00000 0.00092 0.00092 1.75994 D8 -2.99620 0.00000 0.00000 -0.00066 -0.00066 -2.99686 D9 0.59879 -0.00001 0.00000 0.00135 0.00135 0.60014 D10 -1.13892 0.00002 0.00000 0.00014 0.00015 -1.13877 D11 2.99622 0.00000 0.00000 0.00066 0.00066 2.99688 D12 -0.59881 0.00001 0.00000 -0.00135 -0.00135 -0.60016 D13 1.13896 -0.00002 0.00000 -0.00017 -0.00017 1.13879 D14 0.09829 -0.00001 0.00000 -0.00011 -0.00011 0.09818 D15 2.78644 0.00000 0.00000 -0.00212 -0.00212 2.78432 D16 -1.75898 -0.00003 0.00000 -0.00093 -0.00093 -1.75991 D17 -0.56716 0.00000 0.00000 -0.00127 -0.00127 -0.56843 D18 1.53823 -0.00002 0.00000 -0.00118 -0.00118 1.53706 D19 -2.74852 0.00001 0.00000 -0.00054 -0.00054 -2.74906 D20 3.01200 -0.00001 0.00000 0.00058 0.00058 3.01258 D21 -1.16579 -0.00002 0.00000 0.00067 0.00067 -1.16512 D22 0.83064 0.00001 0.00000 0.00131 0.00131 0.83195 D23 1.22288 0.00005 0.00000 -0.00027 -0.00027 1.22260 D24 -2.95492 0.00003 0.00000 -0.00018 -0.00018 -2.95510 D25 -0.95848 0.00006 0.00000 0.00045 0.00045 -0.95803 D26 0.98628 0.00000 0.00000 0.00009 0.00009 0.98638 D27 -1.25776 0.00000 0.00000 0.00128 0.00128 -1.25648 D28 3.01903 0.00002 0.00000 0.00120 0.00120 3.02023 D29 3.11338 0.00001 0.00000 0.00031 0.00031 3.11369 D30 0.86933 0.00001 0.00000 0.00150 0.00150 0.87083 D31 -1.13707 0.00003 0.00000 0.00142 0.00142 -1.13564 D32 -1.13312 -0.00002 0.00000 0.00015 0.00015 -1.13296 D33 2.90602 -0.00002 0.00000 0.00135 0.00135 2.90737 D34 0.89962 0.00000 0.00000 0.00127 0.00127 0.90089 D35 2.74854 -0.00001 0.00000 0.00060 0.00060 2.74913 D36 -1.53821 0.00002 0.00000 0.00123 0.00123 -1.53698 D37 0.56719 0.00000 0.00000 0.00131 0.00132 0.56850 D38 -0.83066 -0.00001 0.00000 -0.00125 -0.00125 -0.83192 D39 1.16578 0.00002 0.00000 -0.00062 -0.00062 1.16516 D40 -3.01201 0.00001 0.00000 -0.00054 -0.00053 -3.01255 D41 0.95845 -0.00006 0.00000 -0.00038 -0.00038 0.95806 D42 2.95489 -0.00003 0.00000 0.00025 0.00025 2.95514 D43 -1.22290 -0.00005 0.00000 0.00033 0.00033 -1.22257 D44 -0.98637 0.00000 0.00000 -0.00001 -0.00001 -0.98638 D45 1.25769 0.00000 0.00000 -0.00122 -0.00122 1.25648 D46 -3.01908 -0.00002 0.00000 -0.00115 -0.00115 -3.02023 D47 -3.11345 -0.00001 0.00000 -0.00023 -0.00023 -3.11369 D48 -0.86940 -0.00001 0.00000 -0.00144 -0.00144 -0.87083 D49 1.13702 -0.00003 0.00000 -0.00137 -0.00137 1.13564 D50 1.13304 0.00002 0.00000 -0.00008 -0.00008 1.13296 D51 -2.90608 0.00002 0.00000 -0.00129 -0.00129 -2.90737 D52 -0.89967 0.00000 0.00000 -0.00122 -0.00122 -0.90089 D53 -1.77935 0.00005 0.00000 0.00537 0.00537 -1.77398 D54 2.48438 0.00004 0.00000 0.00512 0.00512 2.48950 D55 0.41235 0.00004 0.00000 0.00502 0.00502 0.41737 D56 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D57 -2.08973 0.00001 0.00000 0.00015 0.00015 -2.08958 D58 2.15939 -0.00001 0.00000 0.00001 0.00001 2.15940 D59 -2.15940 0.00001 0.00000 -0.00010 -0.00010 -2.15950 D60 2.03407 0.00002 0.00000 0.00008 0.00008 2.03415 D61 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D62 2.08971 -0.00001 0.00000 -0.00022 -0.00022 2.08948 D63 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D64 -2.03407 -0.00002 0.00000 -0.00018 -0.00018 -2.03426 D65 -0.44634 -0.00004 0.00000 -0.00508 -0.00507 -0.45141 D66 1.27603 0.00002 0.00000 -0.00512 -0.00512 1.27091 D67 1.77939 -0.00005 0.00000 -0.00536 -0.00536 1.77403 D68 -0.41231 -0.00004 0.00000 -0.00501 -0.00501 -0.41731 D69 -2.48433 -0.00004 0.00000 -0.00511 -0.00511 -2.48944 D70 0.44631 0.00004 0.00000 0.00508 0.00508 0.45139 D71 -1.27606 -0.00002 0.00000 0.00512 0.00513 -1.27094 D72 2.59173 0.00001 0.00000 0.00192 0.00192 2.59365 D73 -2.59172 -0.00001 0.00000 -0.00196 -0.00196 -2.59368 D74 -1.57956 -0.00001 0.00000 0.00217 0.00217 -1.57739 D75 -0.47983 -0.00003 0.00000 -0.00171 -0.00170 -0.48154 D76 0.47984 0.00003 0.00000 0.00166 0.00166 0.48150 D77 1.57957 0.00002 0.00000 -0.00222 -0.00222 1.57736 D78 -2.24096 -0.00002 0.00000 -0.00033 -0.00033 -2.24129 D79 1.92787 -0.00007 0.00000 -0.00083 -0.00083 1.92704 D80 -0.15946 0.00006 0.00000 0.00073 0.00073 -0.15874 D81 2.24095 0.00002 0.00000 0.00034 0.00034 2.24129 D82 -1.92788 0.00007 0.00000 0.00085 0.00085 -1.92704 D83 0.15945 -0.00006 0.00000 -0.00072 -0.00072 0.15873 D84 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D85 -1.76737 0.00010 0.00000 0.00091 0.00091 -1.76646 D86 2.00555 0.00011 0.00000 0.00330 0.00330 2.00885 D87 1.76736 -0.00010 0.00000 -0.00094 -0.00094 1.76642 D88 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00004 D89 -2.51032 0.00001 0.00000 0.00240 0.00240 -2.50792 D90 -2.00553 -0.00011 0.00000 -0.00333 -0.00332 -2.00885 D91 2.51025 -0.00001 0.00000 -0.00238 -0.00238 2.50787 D92 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D93 -1.90746 -0.00008 0.00000 -0.00186 -0.00186 -1.90932 D94 0.09966 -0.00005 0.00000 -0.00051 -0.00051 0.09914 D95 2.69905 -0.00004 0.00000 -0.00290 -0.00290 2.69615 D96 1.90748 0.00008 0.00000 0.00187 0.00187 1.90935 D97 -0.09962 0.00005 0.00000 0.00049 0.00049 -0.09913 D98 -2.69899 0.00004 0.00000 0.00288 0.00288 -2.69610 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.009836 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-2.747340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818440 0.393052 0.045779 2 1 0 -4.384172 -0.146807 -0.711124 3 6 0 -3.818118 1.800841 0.046605 4 1 0 -4.383602 2.341848 -0.709662 5 6 0 -2.876325 -0.268365 0.818698 6 1 0 -2.774831 -1.348578 0.724213 7 6 0 -2.875696 2.460913 0.820301 8 1 0 -2.773716 3.541191 0.727097 9 6 0 -2.427936 1.874489 2.143661 10 1 0 -1.444612 2.278688 2.407987 11 1 0 -3.116299 2.237096 2.919681 12 6 0 -2.428262 0.316295 2.142734 13 1 0 -3.116733 -0.046948 2.918360 14 1 0 -1.445092 -0.088630 2.406529 15 6 0 0.730763 1.095366 1.039419 16 6 0 -0.959559 0.401933 -0.295946 17 6 0 -0.959270 1.791123 -0.295110 18 1 0 1.807826 1.095271 0.825989 19 1 0 -1.239133 -0.247483 -1.108742 20 1 0 -1.238539 2.441626 -1.107142 21 1 0 0.561950 1.094739 2.125023 22 8 0 0.123026 -0.052004 0.453782 23 8 0 0.123504 2.243698 0.455175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088302 0.000000 3 C 1.407790 2.165156 0.000000 4 H 2.165157 2.488655 1.088301 0.000000 5 C 1.386527 2.151448 2.400982 3.379494 0.000000 6 H 2.140716 2.468688 3.386213 4.273568 1.089077 7 C 2.400979 3.379491 1.386528 2.151451 2.729278 8 H 3.386211 4.273567 2.140715 2.468691 3.812038 9 C 2.920491 4.007779 2.517076 3.490631 2.558985 10 H 3.843269 4.924722 3.382011 4.285019 3.326127 11 H 3.486089 4.524736 2.989554 3.845668 3.278575 12 C 2.517083 3.490637 2.920502 4.007790 1.515144 13 H 2.989602 3.845715 3.486150 4.524804 2.124948 14 H 3.382002 4.285012 3.843253 4.924704 2.145213 15 C 4.709121 5.547067 4.709108 5.547047 3.862586 16 C 2.879245 3.493059 3.200882 3.957082 2.316403 17 C 3.200885 3.957094 2.879215 3.493022 3.026080 18 H 5.723347 6.499716 5.723331 6.499689 4.878609 19 H 2.897590 3.171673 3.490219 4.092870 2.529004 20 H 3.490239 4.092899 2.897580 3.171650 3.706110 21 H 4.899331 5.835177 4.899327 5.835170 3.922535 22 O 3.987443 4.656268 4.373951 5.233911 3.029206 23 O 4.373948 5.233919 3.987410 4.656230 3.929578 6 7 8 9 10 6 H 0.000000 7 C 3.812037 0.000000 8 H 4.889770 1.089077 0.000000 9 C 3.538831 1.515145 2.214523 0.000000 10 H 4.214456 2.145217 2.487132 1.095523 0.000000 11 H 4.218262 2.124943 2.573995 1.098879 1.748742 12 C 2.214523 2.558986 3.538830 1.558194 2.211089 13 H 2.573989 3.278615 4.218298 2.183236 2.909477 14 H 2.487139 3.326096 4.214420 2.211090 2.367318 15 C 4.285021 3.862548 4.284972 3.435660 2.829396 16 C 2.720335 3.026051 3.767323 3.205656 3.326972 17 C 3.767360 2.316343 2.720268 2.848075 2.789267 18 H 5.194564 4.878564 5.194500 4.503900 3.805462 19 H 2.632585 3.706070 4.480994 4.061298 4.334875 20 H 4.481037 2.528970 2.632537 3.507710 3.524932 21 H 4.366483 3.922517 4.366463 3.089948 2.346933 22 O 3.186191 3.929557 4.623512 3.615864 3.421773 23 O 4.623545 3.029141 3.186112 3.081743 2.504732 11 12 13 14 15 11 H 0.000000 12 C 2.183236 0.000000 13 H 2.284044 1.098879 0.000000 14 H 2.909511 1.095524 1.748740 0.000000 15 C 4.431571 3.435650 4.431538 2.829343 0.000000 16 C 4.284811 2.848084 3.897007 2.789223 2.263016 17 C 3.896992 3.205641 4.284804 3.326913 2.263020 18 H 5.471226 4.503893 5.471194 3.805418 1.098006 19 H 5.091668 3.507701 4.447826 3.524881 3.209101 20 H 4.447822 4.061301 5.091688 4.334829 3.209095 21 H 3.932681 3.089928 3.932626 2.346876 1.098651 22 O 4.670531 3.081764 4.070653 2.504707 1.424350 23 O 4.070645 3.615832 4.670490 3.421700 1.424350 16 17 18 19 20 16 C 0.000000 17 C 1.389191 0.000000 18 H 3.065596 3.065598 0.000000 19 H 1.077283 2.212744 3.850990 0.000000 20 H 2.212739 1.077284 3.850974 2.689109 0.000000 21 H 2.942119 2.942126 1.799915 3.937346 3.937354 22 O 1.392890 2.264801 2.072034 2.082108 3.241686 23 O 2.264798 1.392893 2.072035 3.241697 2.082107 21 22 23 21 H 0.000000 22 O 2.073817 0.000000 23 O 2.073821 2.295702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110198 -0.703880 -0.725773 2 1 0 -2.650221 -1.244303 -1.500833 3 6 0 -2.110178 0.703909 -0.725770 4 1 0 -2.650185 1.244352 -1.500828 5 6 0 -1.194303 -1.364642 0.078582 6 1 0 -1.089499 -2.444888 -0.011819 7 6 0 -1.194259 1.364636 0.078588 8 1 0 -1.089433 2.444881 -0.011796 9 6 0 -0.790848 0.779084 1.416516 10 1 0 0.183018 1.183648 1.713308 11 1 0 -1.504824 1.141997 2.168891 12 6 0 -0.790839 -0.779111 1.416502 13 1 0 -1.504769 -1.142047 2.168910 14 1 0 0.183047 -1.183670 1.713237 15 6 0 2.403132 -0.000008 0.418883 16 6 0 0.758502 -0.694586 -0.971798 17 6 0 0.758493 0.694605 -0.971776 18 1 0 3.486724 0.000002 0.241556 19 1 0 0.506366 -1.344538 -1.793096 20 1 0 0.506383 1.344571 -1.793070 21 1 0 2.198144 -0.000036 1.498241 22 8 0 1.815524 -1.147851 -0.186051 23 8 0 1.815507 1.147851 -0.186003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100614 1.0129541 0.9488519 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5598329927 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000341 -0.000008 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668693 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033187 -0.000052811 0.000004829 2 1 -0.000004917 -0.000004418 0.000008088 3 6 0.000032662 0.000052219 0.000004714 4 1 -0.000004828 0.000004378 0.000008022 5 6 -0.000103087 0.000010582 0.000022859 6 1 0.000027966 0.000005739 -0.000014000 7 6 -0.000103521 -0.000009777 0.000023215 8 1 0.000028045 -0.000005757 -0.000013932 9 6 0.000006011 0.000002075 -0.000035820 10 1 -0.000003065 -0.000010298 0.000046364 11 1 -0.000011781 0.000000419 -0.000006259 12 6 0.000006647 -0.000002402 -0.000035439 13 1 -0.000012037 -0.000000317 -0.000006351 14 1 -0.000003631 0.000010162 0.000046441 15 6 0.000094779 0.000000190 -0.000002881 16 6 0.000054082 0.000130127 -0.000034725 17 6 0.000054064 -0.000130442 -0.000033564 18 1 -0.000003068 -0.000000014 -0.000014704 19 1 -0.000023066 -0.000017718 0.000031541 20 1 -0.000023287 0.000017786 0.000031645 21 1 -0.000016310 0.000000445 0.000010764 22 8 -0.000013255 -0.000069556 -0.000020334 23 8 -0.000011589 0.000069387 -0.000020474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130442 RMS 0.000039257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049685 RMS 0.000012822 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04020 0.00052 0.00103 0.00208 0.00369 Eigenvalues --- 0.00463 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01811 0.01976 0.02289 0.02358 0.02507 Eigenvalues --- 0.02904 0.03106 0.03310 0.03316 0.03724 Eigenvalues --- 0.04103 0.04284 0.04724 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05476 0.06161 0.06462 Eigenvalues --- 0.08223 0.08320 0.08874 0.09330 0.11185 Eigenvalues --- 0.11771 0.12150 0.12713 0.15475 0.16187 Eigenvalues --- 0.16904 0.18892 0.23025 0.23903 0.25514 Eigenvalues --- 0.26022 0.27565 0.28222 0.29797 0.30384 Eigenvalues --- 0.30979 0.32063 0.33286 0.33982 0.35159 Eigenvalues --- 0.35179 0.36041 0.36145 0.38797 0.38919 Eigenvalues --- 0.40703 0.40970 0.43192 Eigenvectors required to have negative eigenvalues: R11 R8 D89 D91 D95 1 -0.56678 -0.56651 0.16932 -0.16923 -0.14593 D98 R23 D87 D85 D12 1 0.14588 0.13207 0.11795 -0.11777 -0.10462 RFO step: Lambda0=2.244100750D-07 Lambda=-9.66611438D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114826 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05659 R2 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R3 2.62016 -0.00004 0.00000 0.00018 0.00018 2.62034 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62016 -0.00004 0.00000 0.00017 0.00017 2.62033 R6 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 R7 2.86321 -0.00001 0.00000 -0.00005 -0.00005 2.86315 R8 4.37737 0.00004 0.00000 -0.00183 -0.00183 4.37554 R9 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R10 2.86321 -0.00001 0.00000 -0.00006 -0.00006 2.86314 R11 4.37725 0.00004 0.00000 -0.00152 -0.00152 4.37574 R12 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R13 2.07658 0.00000 0.00000 0.00002 0.00002 2.07661 R14 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R15 4.43506 0.00001 0.00000 0.00847 0.00847 4.44353 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 R17 2.07024 0.00002 0.00000 0.00003 0.00003 2.07027 R18 4.43495 0.00001 0.00000 0.00852 0.00852 4.44347 R19 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R20 2.07615 0.00005 0.00000 0.00002 0.00002 2.07617 R21 2.69163 0.00003 0.00000 0.00033 0.00033 2.69196 R22 2.69163 0.00003 0.00000 0.00034 0.00033 2.69197 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 -0.00002 -0.00002 2.03575 R25 2.63218 0.00002 0.00000 0.00006 0.00006 2.63224 R26 2.03577 -0.00001 0.00000 -0.00003 -0.00003 2.03574 R27 2.63219 0.00002 0.00000 0.00004 0.00004 2.63222 A1 2.09045 0.00001 0.00000 0.00009 0.00009 2.09054 A2 2.09934 0.00000 0.00000 0.00005 0.00005 2.09939 A3 2.06752 0.00000 0.00000 -0.00013 -0.00013 2.06739 A4 2.09046 0.00001 0.00000 0.00008 0.00008 2.09054 A5 2.06752 0.00000 0.00000 -0.00011 -0.00011 2.06741 A6 2.09935 0.00000 0.00000 0.00004 0.00004 2.09938 A7 2.08072 0.00000 0.00000 0.00014 0.00014 2.08085 A8 2.09902 0.00000 0.00000 -0.00035 -0.00035 2.09867 A9 1.72741 0.00000 0.00000 -0.00002 -0.00002 1.72739 A10 2.01639 0.00000 0.00000 0.00002 0.00002 2.01641 A11 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73926 A12 1.63498 0.00000 0.00000 0.00094 0.00094 1.63592 A13 2.08071 0.00000 0.00000 0.00015 0.00015 2.08086 A14 2.09901 0.00000 0.00000 -0.00032 -0.00032 2.09869 A15 1.72743 0.00000 0.00000 -0.00008 -0.00008 1.72735 A16 2.01639 0.00000 0.00000 0.00004 0.00004 2.01642 A17 1.73974 -0.00001 0.00000 -0.00048 -0.00048 1.73925 A18 1.63501 0.00000 0.00000 0.00086 0.00086 1.63587 A19 1.91049 0.00001 0.00000 0.00062 0.00062 1.91111 A20 1.87965 -0.00001 0.00000 -0.00024 -0.00024 1.87941 A21 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96752 A22 1.84433 0.00000 0.00000 -0.00008 -0.00008 1.84425 A23 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A24 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A25 2.15579 0.00001 0.00000 0.00005 0.00005 2.15583 A26 1.96759 0.00000 0.00000 -0.00006 -0.00006 1.96753 A27 1.87966 -0.00001 0.00000 -0.00026 -0.00026 1.87940 A28 1.91048 0.00001 0.00000 0.00062 0.00062 1.91110 A29 1.90738 0.00000 0.00000 -0.00011 -0.00011 1.90727 A30 1.94904 -0.00001 0.00000 -0.00014 -0.00014 1.94889 A31 1.84432 0.00000 0.00000 -0.00007 -0.00007 1.84425 A32 2.15584 0.00001 0.00000 0.00001 0.00001 2.15585 A33 1.92069 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A35 1.91617 0.00000 0.00000 -0.00003 -0.00003 1.91614 A36 1.91799 -0.00001 0.00000 -0.00008 -0.00008 1.91790 A37 1.91799 -0.00001 0.00000 -0.00010 -0.00010 1.91790 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86424 0.00000 0.00000 0.00009 0.00009 1.86433 A40 1.54467 -0.00002 0.00000 -0.00046 -0.00046 1.54421 A41 1.86484 0.00000 0.00000 0.00072 0.00072 1.86556 A42 2.21847 0.00001 0.00000 -0.00004 -0.00004 2.21843 A43 1.90224 0.00002 0.00000 0.00008 0.00008 1.90232 A44 1.99473 -0.00002 0.00000 -0.00022 -0.00022 1.99451 A45 1.86427 0.00000 0.00000 0.00003 0.00003 1.86429 A46 1.54469 -0.00002 0.00000 -0.00055 -0.00055 1.54413 A47 1.86482 0.00000 0.00000 0.00073 0.00073 1.86555 A48 2.21846 0.00001 0.00000 0.00000 0.00000 2.21847 A49 1.90223 0.00002 0.00000 0.00011 0.00011 1.90234 A50 1.99473 -0.00002 0.00000 -0.00019 -0.00019 1.99453 A51 1.05726 -0.00001 0.00000 -0.00239 -0.00239 1.05487 A52 1.82370 0.00001 0.00000 -0.00016 -0.00016 1.82354 A53 1.82370 0.00001 0.00000 -0.00015 -0.00015 1.82355 A54 1.86545 -0.00001 0.00000 0.00001 0.00001 1.86546 A55 1.86545 -0.00001 0.00000 0.00000 0.00000 1.86546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.89997 0.00000 0.00000 -0.00008 -0.00008 -2.90006 D3 2.89998 0.00000 0.00000 0.00005 0.00005 2.90002 D4 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D5 -0.09815 0.00001 0.00000 0.00059 0.00059 -0.09757 D6 -2.78434 0.00000 0.00000 0.00104 0.00104 -2.78330 D7 1.75994 0.00000 0.00000 0.00003 0.00003 1.75997 D8 -2.99686 0.00001 0.00000 0.00053 0.00053 -2.99633 D9 0.60014 0.00000 0.00000 0.00099 0.00099 0.60112 D10 -1.13877 0.00000 0.00000 -0.00002 -0.00002 -1.13880 D11 2.99688 -0.00001 0.00000 -0.00058 -0.00058 2.99630 D12 -0.60016 0.00000 0.00000 -0.00090 -0.00090 -0.60106 D13 1.13879 0.00000 0.00000 0.00000 0.00000 1.13879 D14 0.09818 -0.00001 0.00000 -0.00067 -0.00067 0.09751 D15 2.78432 0.00000 0.00000 -0.00099 -0.00099 2.78333 D16 -1.75991 0.00000 0.00000 -0.00009 -0.00009 -1.76000 D17 -0.56843 0.00000 0.00000 -0.00098 -0.00098 -0.56941 D18 1.53706 0.00000 0.00000 -0.00132 -0.00132 1.53573 D19 -2.74906 0.00000 0.00000 -0.00122 -0.00122 -2.75028 D20 3.01258 -0.00001 0.00000 -0.00057 -0.00057 3.01201 D21 -1.16512 -0.00001 0.00000 -0.00091 -0.00091 -1.16603 D22 0.83195 -0.00001 0.00000 -0.00081 -0.00081 0.83114 D23 1.22260 0.00000 0.00000 -0.00049 -0.00049 1.22211 D24 -2.95510 0.00000 0.00000 -0.00084 -0.00084 -2.95594 D25 -0.95803 0.00000 0.00000 -0.00074 -0.00074 -0.95876 D26 0.98638 0.00000 0.00000 0.00014 0.00014 0.98652 D27 -1.25648 0.00000 0.00000 0.00033 0.00033 -1.25614 D28 3.02023 0.00002 0.00000 0.00063 0.00063 3.02086 D29 3.11369 0.00000 0.00000 0.00014 0.00014 3.11382 D30 0.87083 -0.00001 0.00000 0.00033 0.00033 0.87116 D31 -1.13564 0.00002 0.00000 0.00062 0.00062 -1.13502 D32 -1.13296 0.00000 0.00000 0.00029 0.00029 -1.13267 D33 2.90737 -0.00001 0.00000 0.00048 0.00048 2.90785 D34 0.90089 0.00002 0.00000 0.00078 0.00078 0.90167 D35 2.74913 0.00000 0.00000 0.00107 0.00107 2.75021 D36 -1.53698 0.00000 0.00000 0.00117 0.00117 -1.53581 D37 0.56850 0.00000 0.00000 0.00083 0.00083 0.56933 D38 -0.83192 0.00001 0.00000 0.00080 0.00080 -0.83112 D39 1.16516 0.00001 0.00000 0.00090 0.00090 1.16605 D40 -3.01255 0.00001 0.00000 0.00056 0.00056 -3.01199 D41 0.95806 0.00000 0.00000 0.00070 0.00070 0.95876 D42 2.95514 0.00000 0.00000 0.00079 0.00079 2.95593 D43 -1.22257 0.00000 0.00000 0.00046 0.00046 -1.22211 D44 -0.98638 0.00000 0.00000 -0.00012 -0.00012 -0.98649 D45 1.25648 0.00000 0.00000 -0.00031 -0.00031 1.25617 D46 -3.02023 -0.00002 0.00000 -0.00061 -0.00061 -3.02084 D47 -3.11369 0.00000 0.00000 -0.00011 -0.00011 -3.11379 D48 -0.87083 0.00001 0.00000 -0.00030 -0.00030 -0.87113 D49 1.13564 -0.00002 0.00000 -0.00060 -0.00060 1.13505 D50 1.13296 0.00000 0.00000 -0.00026 -0.00026 1.13270 D51 -2.90737 0.00001 0.00000 -0.00045 -0.00045 -2.90782 D52 -0.90089 -0.00002 0.00000 -0.00075 -0.00075 -0.90164 D53 -1.77398 0.00001 0.00000 0.00322 0.00322 -1.77075 D54 2.48950 0.00001 0.00000 0.00325 0.00325 2.49275 D55 0.41737 0.00001 0.00000 0.00350 0.00350 0.42087 D56 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D57 -2.08958 0.00001 0.00000 0.00052 0.00052 -2.08907 D58 2.15940 0.00001 0.00000 0.00075 0.00075 2.16015 D59 -2.15950 -0.00001 0.00000 -0.00058 -0.00058 -2.16008 D60 2.03415 0.00000 0.00000 -0.00015 -0.00015 2.03400 D61 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D62 2.08948 -0.00001 0.00000 -0.00034 -0.00034 2.08915 D63 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D64 -2.03426 0.00000 0.00000 0.00033 0.00033 -2.03392 D65 -0.45141 -0.00001 0.00000 -0.00356 -0.00356 -0.45497 D66 1.27091 -0.00001 0.00000 -0.00406 -0.00406 1.26685 D67 1.77403 -0.00001 0.00000 -0.00334 -0.00334 1.77069 D68 -0.41731 -0.00001 0.00000 -0.00362 -0.00363 -0.42094 D69 -2.48944 -0.00001 0.00000 -0.00338 -0.00338 -2.49282 D70 0.45139 0.00001 0.00000 0.00361 0.00361 0.45500 D71 -1.27094 0.00001 0.00000 0.00414 0.00414 -1.26680 D72 2.59365 0.00000 0.00000 0.00128 0.00128 2.59493 D73 -2.59368 0.00000 0.00000 -0.00127 -0.00127 -2.59495 D74 -1.57739 0.00001 0.00000 0.00134 0.00134 -1.57605 D75 -0.48154 0.00001 0.00000 -0.00121 -0.00121 -0.48274 D76 0.48150 -0.00001 0.00000 0.00123 0.00123 0.48273 D77 1.57736 -0.00001 0.00000 -0.00131 -0.00131 1.57604 D78 -2.24129 0.00000 0.00000 0.00107 0.00107 -2.24022 D79 1.92704 -0.00002 0.00000 0.00087 0.00087 1.92791 D80 -0.15874 0.00000 0.00000 0.00103 0.00103 -0.15770 D81 2.24129 0.00000 0.00000 -0.00108 -0.00108 2.24020 D82 -1.92704 0.00002 0.00000 -0.00089 -0.00089 -1.92793 D83 0.15873 0.00000 0.00000 -0.00105 -0.00105 0.15769 D84 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D85 -1.76646 0.00002 0.00000 0.00071 0.00071 -1.76576 D86 2.00885 0.00001 0.00000 0.00091 0.00091 2.00975 D87 1.76642 -0.00002 0.00000 -0.00056 -0.00056 1.76586 D88 -0.00004 0.00000 0.00000 0.00015 0.00015 0.00011 D89 -2.50792 -0.00001 0.00000 0.00035 0.00035 -2.50757 D90 -2.00885 -0.00001 0.00000 -0.00093 -0.00093 -2.00979 D91 2.50787 0.00001 0.00000 -0.00022 -0.00022 2.50765 D92 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D93 -1.90932 -0.00001 0.00000 -0.00115 -0.00115 -1.91047 D94 0.09914 0.00000 0.00000 -0.00063 -0.00063 0.09852 D95 2.69615 0.00002 0.00000 -0.00089 -0.00089 2.69526 D96 1.90935 0.00001 0.00000 0.00112 0.00112 1.91047 D97 -0.09913 0.00000 0.00000 0.00066 0.00066 -0.09847 D98 -2.69610 -0.00002 0.00000 0.00077 0.00077 -2.69534 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006421 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-3.710985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817991 0.393063 0.045528 2 1 0 -4.383602 -0.146881 -0.711399 3 6 0 -3.817698 1.800819 0.046369 4 1 0 -4.383081 2.341901 -0.709915 5 6 0 -2.875852 -0.268235 0.818694 6 1 0 -2.773767 -1.348370 0.724040 7 6 0 -2.875319 2.460815 0.820345 8 1 0 -2.772764 3.541015 0.726956 9 6 0 -2.429011 1.874486 2.144198 10 1 0 -1.446082 2.278540 2.410276 11 1 0 -3.118582 2.236984 2.919216 12 6 0 -2.429343 0.316328 2.143266 13 1 0 -3.119100 -0.046804 2.917819 14 1 0 -1.446596 -0.088462 2.408895 15 6 0 0.732304 1.095344 1.038086 16 6 0 -0.959819 0.401908 -0.295295 17 6 0 -0.959486 1.791125 -0.294477 18 1 0 1.808950 1.095235 0.822591 19 1 0 -1.239797 -0.247469 -1.107968 20 1 0 -1.239234 2.441620 -1.106332 21 1 0 0.565336 1.094737 2.123984 22 8 0 0.123378 -0.052164 0.453530 23 8 0 0.123891 2.243822 0.454898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407756 2.165178 0.000000 4 H 2.165177 2.488782 1.088299 0.000000 5 C 1.386625 2.151563 2.400946 3.379526 0.000000 6 H 2.140881 2.468934 3.386210 4.273666 1.089069 7 C 2.400952 3.379532 1.386618 2.151554 2.729051 8 H 3.386214 4.273668 2.140880 2.468926 3.811749 9 C 2.920325 4.007591 2.516896 3.490391 2.558883 10 H 3.843568 4.925094 3.382431 4.285508 3.326175 11 H 3.485298 4.523765 2.988687 3.844549 3.278297 12 C 2.516891 3.490388 2.920312 4.007579 1.515116 13 H 2.988644 3.844504 3.485251 4.523718 2.124742 14 H 3.382438 4.285517 3.843570 4.925098 2.145654 15 C 4.709942 5.547640 4.709959 5.547664 3.863453 16 C 2.878435 3.492364 3.200181 3.956540 2.315437 17 C 3.200193 3.956547 2.878480 3.492413 3.025323 18 H 5.723578 6.499514 5.723594 6.499539 4.879184 19 H 2.896190 3.170315 3.489061 4.091884 2.527674 20 H 3.489034 4.091866 2.896174 3.170310 3.705072 21 H 4.901621 5.837209 4.901635 5.837229 3.924698 22 O 3.987366 4.656061 4.373946 5.233864 3.029095 23 O 4.373937 5.233851 3.987388 4.656094 3.929534 6 7 8 9 10 6 H 0.000000 7 C 3.811755 0.000000 8 H 4.889386 1.089069 0.000000 9 C 3.538715 1.515111 2.214512 0.000000 10 H 4.214334 2.145653 2.487468 1.095540 0.000000 11 H 4.218111 2.124744 2.574119 1.098892 1.748715 12 C 2.214509 2.558876 3.538712 1.558159 2.210967 13 H 2.574101 3.278259 4.218090 2.183133 2.909264 14 H 2.487466 3.326192 4.214350 2.210965 2.367002 15 C 4.285194 3.863530 4.285278 3.438671 2.833412 16 C 2.718993 3.025375 3.766399 3.205954 3.328410 17 C 3.766354 2.315541 2.719084 2.848437 2.791064 18 H 5.194440 4.879261 5.194525 4.507127 3.810011 19 H 2.630836 3.705148 4.479904 4.061220 4.336048 20 H 4.479852 2.527692 2.630841 3.507586 3.526459 21 H 4.367863 3.924762 4.367937 3.094275 2.351415 22 O 3.185400 3.929606 4.623130 3.617324 3.424067 23 O 4.623061 3.029174 3.185488 3.083416 2.507892 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283789 1.098891 0.000000 14 H 2.909237 1.095539 1.748717 0.000000 15 C 4.435235 3.438648 4.435224 2.833393 0.000000 16 C 4.284955 2.848404 3.897171 2.791067 2.263191 17 C 3.897218 3.205948 4.284947 3.328415 2.263181 18 H 5.475399 4.507106 5.475392 3.809997 1.098001 19 H 5.091222 3.507622 4.447360 3.526524 3.209030 20 H 4.447342 4.061172 5.091164 4.336027 3.209042 21 H 3.938067 3.094252 3.938066 2.351384 1.098660 22 O 4.672270 3.083404 4.072642 2.507905 1.424524 23 O 4.072657 3.617295 4.672252 3.424044 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065363 3.065345 0.000000 19 H 1.077272 2.212738 3.850295 0.000000 20 H 2.212754 1.077270 3.850314 2.689090 0.000000 21 H 2.942622 2.942617 1.800055 3.937708 3.937703 22 O 1.392924 2.264911 2.072168 2.081987 3.241734 23 O 2.264920 1.392911 2.072167 3.241716 2.081987 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109551 -0.703941 -0.726775 2 1 0 -2.649145 -1.244503 -1.502033 3 6 0 -2.109583 0.703814 -0.726839 4 1 0 -2.649199 1.244279 -1.502150 5 6 0 -1.193940 -1.364524 0.078219 6 1 0 -1.088487 -2.444696 -0.012229 7 6 0 -1.194038 1.364527 0.078113 8 1 0 -1.088613 2.444690 -0.012459 9 6 0 -0.792601 0.779152 1.416674 10 1 0 0.180690 1.183605 1.715555 11 1 0 -1.508046 1.141988 2.167709 12 6 0 -0.792573 -0.779007 1.416744 13 1 0 -1.508036 -1.141801 2.167780 14 1 0 0.180721 -1.183397 1.715696 15 6 0 2.404453 0.000034 0.418536 16 6 0 0.758505 -0.694652 -0.970817 17 6 0 0.758518 0.694566 -0.970892 18 1 0 3.487767 0.000037 0.239550 19 1 0 0.506287 -1.344615 -1.792065 20 1 0 0.506229 1.344474 -1.792159 21 1 0 2.200883 0.000086 1.498172 22 8 0 1.815872 -1.147990 -0.185518 23 8 0 1.815855 1.147995 -0.185626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126958 0.9486300 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229939057 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 0.000188 -0.000007 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000419 0.000011319 -0.000003423 2 1 0.000000220 0.000000842 -0.000001058 3 6 -0.000003215 -0.000011681 -0.000003957 4 1 0.000000013 -0.000000881 -0.000000872 5 6 0.000010678 0.000009336 -0.000001653 6 1 -0.000002090 -0.000000212 -0.000004120 7 6 0.000014133 -0.000008513 -0.000002742 8 1 -0.000003093 0.000000486 -0.000003443 9 6 -0.000006732 0.000005743 0.000012500 10 1 0.000008876 0.000005087 -0.000009360 11 1 0.000003415 -0.000001377 0.000001106 12 6 -0.000006836 -0.000006113 0.000011116 13 1 0.000003468 0.000001246 0.000001211 14 1 0.000009380 -0.000005255 -0.000008676 15 6 -0.000044762 -0.000000325 -0.000039351 16 6 -0.000000314 -0.000030014 0.000014308 17 6 -0.000005547 0.000030443 0.000015201 18 1 -0.000001091 -0.000000222 -0.000003328 19 1 0.000002022 -0.000001977 -0.000001048 20 1 0.000003396 0.000001860 -0.000002366 21 1 -0.000010080 0.000000042 -0.000004197 22 8 0.000013716 0.000051792 0.000017112 23 8 0.000014862 -0.000051626 0.000017039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051792 RMS 0.000014262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043866 RMS 0.000006052 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03935 0.00052 0.00117 0.00208 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01475 0.01492 Eigenvalues --- 0.01795 0.01976 0.02289 0.02353 0.02507 Eigenvalues --- 0.02899 0.03106 0.03312 0.03316 0.03724 Eigenvalues --- 0.04110 0.04284 0.04724 0.04995 0.05274 Eigenvalues --- 0.05287 0.05447 0.05461 0.06153 0.06462 Eigenvalues --- 0.08223 0.08329 0.08875 0.09336 0.11185 Eigenvalues --- 0.11771 0.12150 0.12714 0.15475 0.16195 Eigenvalues --- 0.16905 0.18890 0.23001 0.23903 0.25515 Eigenvalues --- 0.26021 0.27562 0.28223 0.29799 0.30385 Eigenvalues --- 0.30979 0.32064 0.33286 0.33979 0.35159 Eigenvalues --- 0.35179 0.36041 0.36145 0.38797 0.38919 Eigenvalues --- 0.40703 0.40968 0.43193 Eigenvectors required to have negative eigenvalues: R8 R11 D89 D91 D95 1 -0.56510 -0.56503 0.17172 -0.17151 -0.14850 D98 R23 D87 D85 D9 1 0.14834 0.13161 0.11570 -0.11546 0.10589 RFO step: Lambda0=1.121294377D-08 Lambda=-6.18395119D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022577 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62034 0.00001 0.00000 -0.00006 -0.00006 2.62028 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62033 0.00001 0.00000 -0.00002 -0.00002 2.62031 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86315 0.00000 0.00000 0.00000 0.00000 2.86315 R8 4.37554 -0.00001 0.00000 0.00059 0.00059 4.37613 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R10 2.86314 0.00000 0.00000 0.00003 0.00003 2.86317 R11 4.37574 -0.00001 0.00000 -0.00008 -0.00008 4.37566 R12 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R13 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R14 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R15 4.44353 0.00000 0.00000 -0.00194 -0.00194 4.44159 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 4.44347 0.00000 0.00000 -0.00194 -0.00194 4.44153 R19 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 R20 2.07617 0.00000 0.00000 0.00001 0.00001 2.07617 R21 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R22 2.69197 -0.00004 0.00000 -0.00020 -0.00020 2.69177 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62525 R24 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R25 2.63224 -0.00002 0.00000 -0.00008 -0.00008 2.63217 R26 2.03574 0.00000 0.00000 0.00001 0.00001 2.03575 R27 2.63222 -0.00002 0.00000 0.00000 0.00000 2.63222 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09054 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.06739 0.00000 0.00000 0.00003 0.00003 2.06743 A4 2.09054 0.00000 0.00000 0.00000 0.00000 2.09054 A5 2.06741 0.00000 0.00000 -0.00002 -0.00002 2.06739 A6 2.09938 0.00000 0.00000 0.00001 0.00001 2.09939 A7 2.08085 0.00000 0.00000 -0.00003 -0.00003 2.08083 A8 2.09867 0.00000 0.00000 0.00013 0.00013 2.09880 A9 1.72739 0.00000 0.00000 -0.00009 -0.00009 1.72730 A10 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A11 1.73926 0.00000 0.00000 0.00000 0.00000 1.73926 A12 1.63592 0.00000 0.00000 -0.00020 -0.00020 1.63571 A13 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A14 2.09869 0.00000 0.00000 0.00006 0.00006 2.09875 A15 1.72735 0.00000 0.00000 0.00005 0.00005 1.72740 A16 2.01642 0.00000 0.00000 -0.00001 -0.00001 2.01642 A17 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A18 1.63587 0.00000 0.00000 -0.00005 -0.00005 1.63582 A19 1.91111 -0.00001 0.00000 -0.00010 -0.00010 1.91101 A20 1.87941 0.00000 0.00000 0.00004 0.00004 1.87945 A21 1.96752 0.00000 0.00000 0.00000 0.00000 1.96752 A22 1.84425 0.00000 0.00000 0.00003 0.00003 1.84428 A23 1.94889 0.00000 0.00000 0.00002 0.00002 1.94892 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90729 A25 2.15583 -0.00001 0.00000 -0.00011 -0.00011 2.15572 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96751 A27 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A28 1.91110 -0.00001 0.00000 -0.00010 -0.00010 1.91100 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94889 0.00000 0.00000 0.00003 0.00003 1.94892 A31 1.84425 0.00000 0.00000 0.00001 0.00001 1.84426 A32 2.15585 -0.00001 0.00000 -0.00008 -0.00008 2.15577 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92091 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91616 A36 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91788 A37 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A38 1.87431 0.00001 0.00000 0.00002 0.00001 1.87433 A39 1.86433 0.00000 0.00000 -0.00009 -0.00009 1.86424 A40 1.54421 0.00000 0.00000 -0.00012 -0.00012 1.54408 A41 1.86556 0.00001 0.00000 -0.00003 -0.00003 1.86553 A42 2.21843 0.00000 0.00000 0.00013 0.00013 2.21857 A43 1.90232 -0.00001 0.00000 -0.00001 -0.00002 1.90230 A44 1.99451 0.00000 0.00000 0.00004 0.00004 1.99455 A45 1.86429 0.00000 0.00000 0.00006 0.00006 1.86435 A46 1.54413 0.00000 0.00000 0.00010 0.00010 1.54423 A47 1.86555 0.00001 0.00000 0.00000 0.00000 1.86556 A48 2.21847 0.00000 0.00000 0.00002 0.00002 2.21849 A49 1.90234 -0.00001 0.00000 -0.00009 -0.00009 1.90225 A50 1.99453 0.00000 0.00000 -0.00003 -0.00003 1.99450 A51 1.05487 0.00001 0.00000 0.00055 0.00055 1.05541 A52 1.82354 0.00000 0.00000 0.00030 0.00030 1.82384 A53 1.82355 0.00000 0.00000 0.00026 0.00026 1.82381 A54 1.86546 0.00001 0.00000 -0.00001 -0.00001 1.86545 A55 1.86546 0.00000 0.00000 0.00000 0.00000 1.86546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90003 D3 2.90002 0.00000 0.00000 0.00006 0.00006 2.90008 D4 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D5 -0.09757 0.00000 0.00000 0.00011 0.00011 -0.09746 D6 -2.78330 0.00000 0.00000 -0.00021 -0.00021 -2.78351 D7 1.75997 0.00000 0.00000 0.00005 0.00005 1.76002 D8 -2.99633 0.00000 0.00000 0.00005 0.00005 -2.99628 D9 0.60112 0.00000 0.00000 -0.00027 -0.00027 0.60085 D10 -1.13880 0.00000 0.00000 -0.00001 -0.00001 -1.13881 D11 2.99630 0.00000 0.00000 0.00007 0.00007 2.99636 D12 -0.60106 0.00000 0.00000 0.00006 0.00006 -0.60100 D13 1.13879 0.00000 0.00000 0.00005 0.00005 1.13883 D14 0.09751 0.00000 0.00000 0.00010 0.00010 0.09760 D15 2.78333 0.00000 0.00000 0.00010 0.00010 2.78343 D16 -1.76000 0.00000 0.00000 0.00008 0.00008 -1.75993 D17 -0.56941 0.00000 0.00000 0.00031 0.00031 -0.56910 D18 1.53573 0.00000 0.00000 0.00036 0.00036 1.53609 D19 -2.75028 0.00000 0.00000 0.00036 0.00036 -2.74992 D20 3.01201 0.00000 0.00000 0.00001 0.00001 3.01202 D21 -1.16603 0.00000 0.00000 0.00006 0.00006 -1.16597 D22 0.83114 0.00000 0.00000 0.00006 0.00006 0.83120 D23 1.22211 0.00000 0.00000 0.00011 0.00011 1.22222 D24 -2.95594 0.00000 0.00000 0.00016 0.00016 -2.95578 D25 -0.95876 0.00000 0.00000 0.00016 0.00016 -0.95860 D26 0.98652 0.00000 0.00000 -0.00001 -0.00001 0.98650 D27 -1.25614 0.00000 0.00000 -0.00009 -0.00009 -1.25624 D28 3.02086 -0.00001 0.00000 -0.00009 -0.00009 3.02077 D29 3.11382 0.00000 0.00000 -0.00007 -0.00007 3.11375 D30 0.87116 0.00000 0.00000 -0.00015 -0.00015 0.87101 D31 -1.13502 -0.00001 0.00000 -0.00015 -0.00015 -1.13517 D32 -1.13267 0.00000 0.00000 -0.00009 -0.00009 -1.13276 D33 2.90785 0.00000 0.00000 -0.00017 -0.00017 2.90769 D34 0.90167 -0.00001 0.00000 -0.00016 -0.00016 0.90151 D35 2.75021 0.00000 0.00000 -0.00007 -0.00007 2.75014 D36 -1.53581 0.00000 0.00000 -0.00006 -0.00006 -1.53587 D37 0.56933 0.00000 0.00000 -0.00002 -0.00002 0.56932 D38 -0.83112 0.00000 0.00000 -0.00008 -0.00008 -0.83120 D39 1.16605 0.00000 0.00000 -0.00008 -0.00008 1.16598 D40 -3.01199 0.00000 0.00000 -0.00003 -0.00003 -3.01202 D41 0.95876 0.00000 0.00000 -0.00010 -0.00010 0.95866 D42 2.95593 0.00000 0.00000 -0.00010 -0.00010 2.95583 D43 -1.22211 0.00000 0.00000 -0.00005 -0.00005 -1.22217 D44 -0.98649 0.00000 0.00000 -0.00002 -0.00002 -0.98652 D45 1.25617 0.00000 0.00000 0.00005 0.00005 1.25622 D46 -3.02084 0.00001 0.00000 0.00005 0.00005 -3.02079 D47 -3.11379 0.00000 0.00000 0.00001 0.00001 -3.11378 D48 -0.87113 0.00000 0.00000 0.00009 0.00009 -0.87104 D49 1.13505 0.00001 0.00000 0.00009 0.00009 1.13513 D50 1.13270 0.00000 0.00000 0.00003 0.00003 1.13273 D51 -2.90782 0.00000 0.00000 0.00010 0.00010 -2.90772 D52 -0.90164 0.00001 0.00000 0.00010 0.00010 -0.90154 D53 -1.77075 0.00000 0.00000 -0.00038 -0.00038 -1.77113 D54 2.49275 0.00000 0.00000 -0.00040 -0.00040 2.49235 D55 0.42087 0.00000 0.00000 -0.00044 -0.00044 0.42043 D56 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00012 D57 -2.08907 0.00000 0.00000 -0.00024 -0.00024 -2.08931 D58 2.16015 -0.00001 0.00000 -0.00028 -0.00028 2.15988 D59 -2.16008 0.00001 0.00000 -0.00004 -0.00004 -2.16012 D60 2.03400 0.00000 0.00000 -0.00013 -0.00013 2.03387 D61 0.00004 0.00000 0.00000 -0.00016 -0.00016 -0.00013 D62 2.08915 0.00000 0.00000 -0.00009 -0.00009 2.08905 D63 0.00004 0.00000 0.00000 -0.00018 -0.00018 -0.00014 D64 -2.03392 0.00000 0.00000 -0.00021 -0.00021 -2.03414 D65 -0.45497 0.00000 0.00000 0.00049 0.00049 -0.45448 D66 1.26685 0.00000 0.00000 0.00073 0.00073 1.26758 D67 1.77069 0.00000 0.00000 0.00062 0.00062 1.77131 D68 -0.42094 0.00000 0.00000 0.00069 0.00069 -0.42025 D69 -2.49282 0.00000 0.00000 0.00066 0.00066 -2.49216 D70 0.45500 0.00000 0.00000 -0.00060 -0.00060 0.45440 D71 -1.26680 0.00000 0.00000 -0.00090 -0.00090 -1.26770 D72 2.59493 0.00000 0.00000 -0.00031 -0.00031 2.59461 D73 -2.59495 0.00000 0.00000 0.00035 0.00035 -2.59460 D74 -1.57605 -0.00001 0.00000 -0.00033 -0.00033 -1.57639 D75 -0.48274 0.00000 0.00000 0.00033 0.00033 -0.48241 D76 0.48273 0.00000 0.00000 -0.00033 -0.00033 0.48240 D77 1.57604 0.00001 0.00000 0.00033 0.00033 1.57638 D78 -2.24022 0.00000 0.00000 -0.00047 -0.00047 -2.24069 D79 1.92791 0.00000 0.00000 -0.00046 -0.00046 1.92745 D80 -0.15770 0.00000 0.00000 -0.00045 -0.00045 -0.15815 D81 2.24020 0.00000 0.00000 0.00051 0.00051 2.24072 D82 -1.92793 0.00000 0.00000 0.00052 0.00052 -1.92740 D83 0.15769 0.00000 0.00000 0.00050 0.00050 0.15819 D84 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D85 -1.76576 0.00000 0.00000 -0.00018 -0.00018 -1.76594 D86 2.00975 0.00001 0.00000 0.00000 0.00000 2.00975 D87 1.76586 0.00000 0.00000 -0.00017 -0.00017 1.76569 D88 0.00011 0.00000 0.00000 -0.00036 -0.00036 -0.00025 D89 -2.50757 0.00000 0.00000 -0.00018 -0.00018 -2.50774 D90 -2.00979 -0.00001 0.00000 0.00010 0.00010 -2.00969 D91 2.50765 0.00000 0.00000 -0.00009 -0.00009 2.50756 D92 -0.00003 0.00000 0.00000 0.00009 0.00009 0.00006 D93 -1.91047 0.00000 0.00000 0.00035 0.00035 -1.91012 D94 0.09852 0.00000 0.00000 0.00022 0.00022 0.09874 D95 2.69526 0.00000 0.00000 0.00049 0.00049 2.69575 D96 1.91047 0.00000 0.00000 -0.00034 -0.00034 1.91013 D97 -0.09847 0.00000 0.00000 -0.00037 -0.00037 -0.09884 D98 -2.69534 0.00001 0.00000 -0.00023 -0.00023 -2.69557 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.531314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4078 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3866 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0883 -DE/DX = 0.0 ! ! R5 R(3,7) 1.3866 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0891 -DE/DX = 0.0 ! ! R7 R(5,12) 1.5151 -DE/DX = 0.0 ! ! R8 R(5,16) 2.3154 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0891 -DE/DX = 0.0 ! ! R10 R(7,9) 1.5151 -DE/DX = 0.0 ! ! R11 R(7,17) 2.3155 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0955 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5582 -DE/DX = 0.0 ! ! R15 R(10,21) 2.3514 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0989 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0955 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.098 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0987 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7793 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2863 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.453 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7791 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.4538 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.2859 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.2241 -DE/DX = 0.0 ! ! A8 A(1,5,12) 120.245 -DE/DX = 0.0 ! ! A9 A(1,5,16) 98.972 -DE/DX = 0.0 ! ! A10 A(6,5,12) 115.5319 -DE/DX = 0.0 ! ! A11 A(6,5,16) 99.6522 -DE/DX = 0.0 ! ! A12 A(12,5,16) 93.7311 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.2246 -DE/DX = 0.0 ! ! A14 A(3,7,9) 120.2461 -DE/DX = 0.0 ! ! A15 A(3,7,17) 98.9698 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.5325 -DE/DX = 0.0 ! ! A17 A(8,7,17) 99.6519 -DE/DX = 0.0 ! ! A18 A(9,7,17) 93.7287 -DE/DX = 0.0 ! ! A19 A(7,9,10) 109.4983 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.6822 -DE/DX = 0.0 ! ! A21 A(7,9,12) 112.7308 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.6676 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6634 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2787 -DE/DX = 0.0 ! ! A25 A(9,10,21) 123.5202 -DE/DX = 0.0 ! ! A26 A(5,12,9) 112.731 -DE/DX = 0.0 ! ! A27 A(5,12,13) 107.6818 -DE/DX = 0.0 ! ! A28 A(5,12,14) 109.4982 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.2788 -DE/DX = 0.0 ! ! A30 A(9,12,14) 111.6634 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.668 -DE/DX = 0.0 ! ! A32 A(12,14,21) 123.521 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0597 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.7873 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.787 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.8877 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.8874 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(5,16,17) 106.8184 -DE/DX = 0.0 ! ! A40 A(5,16,19) 88.4766 -DE/DX = 0.0 ! ! A41 A(5,16,22) 106.8886 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.1068 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9948 -DE/DX = 0.0 ! ! A44 A(19,16,22) 114.2773 -DE/DX = 0.0 ! ! A45 A(7,17,16) 106.8161 -DE/DX = 0.0 ! ! A46 A(7,17,20) 88.4722 -DE/DX = 0.0 ! ! A47 A(7,17,23) 106.8883 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1088 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9961 -DE/DX = 0.0 ! ! A50 A(20,17,23) 114.2784 -DE/DX = 0.0 ! ! A51 A(10,21,14) 60.4395 -DE/DX = 0.0 ! ! A52 A(10,21,15) 104.4811 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4818 -DE/DX = 0.0 ! ! A54 A(15,22,16) 106.8831 -DE/DX = 0.0 ! ! A55 A(15,23,17) 106.8829 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -166.1611 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 166.1591 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -5.5903 -DE/DX = 0.0 ! ! D6 D(2,1,5,12) -159.4713 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 100.8387 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -171.6771 -DE/DX = 0.0 ! ! D9 D(3,1,5,12) 34.4419 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -65.2482 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 171.6751 -DE/DX = 0.0 ! ! D12 D(1,3,7,9) -34.4383 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.2478 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) 5.5866 -DE/DX = 0.0 ! ! D15 D(4,3,7,9) 159.4732 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -100.8407 -DE/DX = 0.0 ! ! D17 D(1,5,12,9) -32.6245 -DE/DX = 0.0 ! ! D18 D(1,5,12,13) 87.991 -DE/DX = 0.0 ! ! D19 D(1,5,12,14) -157.5794 -DE/DX = 0.0 ! ! D20 D(6,5,12,9) 172.5756 -DE/DX = 0.0 ! ! D21 D(6,5,12,13) -66.8089 -DE/DX = 0.0 ! ! D22 D(6,5,12,14) 47.6208 -DE/DX = 0.0 ! ! D23 D(16,5,12,9) 70.0218 -DE/DX = 0.0 ! ! D24 D(16,5,12,13) -169.3627 -DE/DX = 0.0 ! ! D25 D(16,5,12,14) -54.9331 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) 56.5232 -DE/DX = 0.0 ! ! D27 D(1,5,16,19) -71.9717 -DE/DX = 0.0 ! ! D28 D(1,5,16,22) 173.0824 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) 178.4088 -DE/DX = 0.0 ! ! D30 D(6,5,16,19) 49.9139 -DE/DX = 0.0 ! ! D31 D(6,5,16,22) -65.032 -DE/DX = 0.0 ! ! D32 D(12,5,16,17) -64.8974 -DE/DX = 0.0 ! ! D33 D(12,5,16,19) 166.6077 -DE/DX = 0.0 ! ! D34 D(12,5,16,22) 51.6618 -DE/DX = 0.0 ! ! D35 D(3,7,9,10) 157.5752 -DE/DX = 0.0 ! ! D36 D(3,7,9,11) -87.9952 -DE/DX = 0.0 ! ! D37 D(3,7,9,12) 32.6204 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -47.6195 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 66.81 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -172.5744 -DE/DX = 0.0 ! ! D41 D(17,7,9,10) 54.9328 -DE/DX = 0.0 ! ! D42 D(17,7,9,11) 169.3624 -DE/DX = 0.0 ! ! D43 D(17,7,9,12) -70.022 -DE/DX = 0.0 ! ! D44 D(3,7,17,16) -56.5219 -DE/DX = 0.0 ! ! D45 D(3,7,17,20) 71.9731 -DE/DX = 0.0 ! ! D46 D(3,7,17,23) -173.0813 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -178.4072 -DE/DX = 0.0 ! ! D48 D(8,7,17,20) -49.9122 -DE/DX = 0.0 ! ! D49 D(8,7,17,23) 65.0334 -DE/DX = 0.0 ! ! D50 D(9,7,17,16) 64.8989 -DE/DX = 0.0 ! ! D51 D(9,7,17,20) -166.6061 -DE/DX = 0.0 ! ! D52 D(9,7,17,23) -51.6604 -DE/DX = 0.0 ! ! D53 D(7,9,10,21) -101.4567 -DE/DX = 0.0 ! ! D54 D(11,9,10,21) 142.824 -DE/DX = 0.0 ! ! D55 D(12,9,10,21) 24.1142 -DE/DX = 0.0 ! ! D56 D(7,9,12,5) 0.0021 -DE/DX = 0.0 ! ! D57 D(7,9,12,13) -119.6947 -DE/DX = 0.0 ! ! D58 D(7,9,12,14) 123.7677 -DE/DX = 0.0 ! ! D59 D(10,9,12,5) -123.7636 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.5396 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) 0.002 -DE/DX = 0.0 ! ! D62 D(11,9,12,5) 119.6993 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 0.0025 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.5351 -DE/DX = 0.0 ! ! D65 D(9,10,21,14) -26.0678 -DE/DX = 0.0 ! ! D66 D(9,10,21,15) 72.5851 -DE/DX = 0.0 ! ! D67 D(5,12,14,21) 101.453 -DE/DX = 0.0 ! ! D68 D(9,12,14,21) -24.118 -DE/DX = 0.0 ! ! D69 D(13,12,14,21) -142.828 -DE/DX = 0.0 ! ! D70 D(12,14,21,10) 26.0695 -DE/DX = 0.0 ! ! D71 D(12,14,21,15) -72.5821 -DE/DX = 0.0 ! ! D72 D(18,15,21,10) 148.6783 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.6795 -DE/DX = 0.0 ! ! D74 D(22,15,21,10) -90.3012 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) -27.6591 -DE/DX = 0.0 ! ! D76 D(23,15,21,10) 27.6585 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) 90.3007 -DE/DX = 0.0 ! ! D78 D(18,15,22,16) -128.355 -DE/DX = 0.0 ! ! D79 D(21,15,22,16) 110.4609 -DE/DX = 0.0 ! ! D80 D(23,15,22,16) -9.0357 -DE/DX = 0.0 ! ! D81 D(18,15,23,17) 128.3543 -DE/DX = 0.0 ! ! D82 D(21,15,23,17) -110.4621 -DE/DX = 0.0 ! ! D83 D(22,15,23,17) 9.0348 -DE/DX = 0.0 ! ! D84 D(5,16,17,7) -0.0006 -DE/DX = 0.0 ! ! D85 D(5,16,17,20) -101.1704 -DE/DX = 0.0 ! ! D86 D(5,16,17,23) 115.1503 -DE/DX = 0.0 ! ! D87 D(19,16,17,7) 101.1761 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0063 -DE/DX = 0.0 ! ! D89 D(19,16,17,23) -143.673 -DE/DX = 0.0 ! ! D90 D(22,16,17,7) -115.1524 -DE/DX = 0.0 ! ! D91 D(22,16,17,20) 143.6778 -DE/DX = 0.0 ! ! D92 D(22,16,17,23) -0.0015 -DE/DX = 0.0 ! ! D93 D(5,16,22,15) -109.4619 -DE/DX = 0.0 ! ! D94 D(17,16,22,15) 5.6446 -DE/DX = 0.0 ! ! D95 D(19,16,22,15) 154.4269 -DE/DX = 0.0 ! ! D96 D(7,17,23,15) 109.4621 -DE/DX = 0.0 ! ! D97 D(16,17,23,15) -5.6422 -DE/DX = 0.0 ! ! D98 D(20,17,23,15) -154.4315 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817991 0.393063 0.045528 2 1 0 -4.383602 -0.146881 -0.711399 3 6 0 -3.817698 1.800819 0.046369 4 1 0 -4.383081 2.341901 -0.709915 5 6 0 -2.875852 -0.268235 0.818694 6 1 0 -2.773767 -1.348370 0.724040 7 6 0 -2.875319 2.460815 0.820345 8 1 0 -2.772764 3.541015 0.726956 9 6 0 -2.429011 1.874486 2.144198 10 1 0 -1.446082 2.278540 2.410276 11 1 0 -3.118582 2.236984 2.919216 12 6 0 -2.429343 0.316328 2.143266 13 1 0 -3.119100 -0.046804 2.917819 14 1 0 -1.446596 -0.088462 2.408895 15 6 0 0.732304 1.095344 1.038086 16 6 0 -0.959819 0.401908 -0.295295 17 6 0 -0.959486 1.791125 -0.294477 18 1 0 1.808950 1.095235 0.822591 19 1 0 -1.239797 -0.247469 -1.107968 20 1 0 -1.239234 2.441620 -1.106332 21 1 0 0.565336 1.094737 2.123984 22 8 0 0.123378 -0.052164 0.453530 23 8 0 0.123891 2.243822 0.454898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407756 2.165178 0.000000 4 H 2.165177 2.488782 1.088299 0.000000 5 C 1.386625 2.151563 2.400946 3.379526 0.000000 6 H 2.140881 2.468934 3.386210 4.273666 1.089069 7 C 2.400952 3.379532 1.386618 2.151554 2.729051 8 H 3.386214 4.273668 2.140880 2.468926 3.811749 9 C 2.920325 4.007591 2.516896 3.490391 2.558883 10 H 3.843568 4.925094 3.382431 4.285508 3.326175 11 H 3.485298 4.523765 2.988687 3.844549 3.278297 12 C 2.516891 3.490388 2.920312 4.007579 1.515116 13 H 2.988644 3.844504 3.485251 4.523718 2.124742 14 H 3.382438 4.285517 3.843570 4.925098 2.145654 15 C 4.709942 5.547640 4.709959 5.547664 3.863453 16 C 2.878435 3.492364 3.200181 3.956540 2.315437 17 C 3.200193 3.956547 2.878480 3.492413 3.025323 18 H 5.723578 6.499514 5.723594 6.499539 4.879184 19 H 2.896190 3.170315 3.489061 4.091884 2.527674 20 H 3.489034 4.091866 2.896174 3.170310 3.705072 21 H 4.901621 5.837209 4.901635 5.837229 3.924698 22 O 3.987366 4.656061 4.373946 5.233864 3.029095 23 O 4.373937 5.233851 3.987388 4.656094 3.929534 6 7 8 9 10 6 H 0.000000 7 C 3.811755 0.000000 8 H 4.889386 1.089069 0.000000 9 C 3.538715 1.515111 2.214512 0.000000 10 H 4.214334 2.145653 2.487468 1.095540 0.000000 11 H 4.218111 2.124744 2.574119 1.098892 1.748715 12 C 2.214509 2.558876 3.538712 1.558159 2.210967 13 H 2.574101 3.278259 4.218090 2.183133 2.909264 14 H 2.487466 3.326192 4.214350 2.210965 2.367002 15 C 4.285194 3.863530 4.285278 3.438671 2.833412 16 C 2.718993 3.025375 3.766399 3.205954 3.328410 17 C 3.766354 2.315541 2.719084 2.848437 2.791064 18 H 5.194440 4.879261 5.194525 4.507127 3.810011 19 H 2.630836 3.705148 4.479904 4.061220 4.336048 20 H 4.479852 2.527692 2.630841 3.507586 3.526459 21 H 4.367863 3.924762 4.367937 3.094275 2.351415 22 O 3.185400 3.929606 4.623130 3.617324 3.424067 23 O 4.623061 3.029174 3.185488 3.083416 2.507892 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283789 1.098891 0.000000 14 H 2.909237 1.095539 1.748717 0.000000 15 C 4.435235 3.438648 4.435224 2.833393 0.000000 16 C 4.284955 2.848404 3.897171 2.791067 2.263191 17 C 3.897218 3.205948 4.284947 3.328415 2.263181 18 H 5.475399 4.507106 5.475392 3.809997 1.098001 19 H 5.091222 3.507622 4.447360 3.526524 3.209030 20 H 4.447342 4.061172 5.091164 4.336027 3.209042 21 H 3.938067 3.094252 3.938066 2.351384 1.098660 22 O 4.672270 3.083404 4.072642 2.507905 1.424524 23 O 4.072657 3.617295 4.672252 3.424044 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065363 3.065345 0.000000 19 H 1.077272 2.212738 3.850295 0.000000 20 H 2.212754 1.077270 3.850314 2.689090 0.000000 21 H 2.942622 2.942617 1.800055 3.937708 3.937703 22 O 1.392924 2.264911 2.072168 2.081987 3.241734 23 O 2.264920 1.392911 2.072167 3.241716 2.081987 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109551 -0.703941 -0.726775 2 1 0 -2.649145 -1.244503 -1.502033 3 6 0 -2.109583 0.703814 -0.726839 4 1 0 -2.649199 1.244279 -1.502150 5 6 0 -1.193940 -1.364524 0.078219 6 1 0 -1.088487 -2.444696 -0.012229 7 6 0 -1.194038 1.364527 0.078113 8 1 0 -1.088613 2.444690 -0.012459 9 6 0 -0.792601 0.779152 1.416674 10 1 0 0.180690 1.183605 1.715555 11 1 0 -1.508046 1.141988 2.167709 12 6 0 -0.792573 -0.779007 1.416744 13 1 0 -1.508036 -1.141801 2.167780 14 1 0 0.180721 -1.183397 1.715696 15 6 0 2.404453 0.000034 0.418536 16 6 0 0.758505 -0.694652 -0.970817 17 6 0 0.758518 0.694566 -0.970892 18 1 0 3.487767 0.000037 0.239550 19 1 0 0.506287 -1.344615 -1.792065 20 1 0 0.506229 1.344474 -1.792159 21 1 0 2.200883 0.000086 1.498172 22 8 0 1.815872 -1.147990 -0.185518 23 8 0 1.815855 1.147995 -0.185626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126958 0.9486300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906289 0.367132 0.509959 -0.051750 0.553363 -0.042416 2 H 0.367132 0.624216 -0.051748 -0.007408 -0.052127 -0.007993 3 C 0.509959 -0.051748 4.906258 0.367131 -0.043949 0.007379 4 H -0.051750 -0.007408 0.367131 0.624217 0.006076 -0.000145 5 C 0.553363 -0.052127 -0.043949 0.006076 4.999297 0.361915 6 H -0.042416 -0.007993 0.007379 -0.000145 0.361915 0.613630 7 C -0.043951 0.006076 0.553380 -0.052127 -0.022705 0.000137 8 H 0.007379 -0.000145 -0.042416 -0.007994 0.000137 -0.000004 9 C -0.031229 -0.000156 -0.023525 0.005698 -0.033026 0.005215 10 H 0.001073 0.000017 0.003494 -0.000199 0.001388 -0.000156 11 H 0.001688 -0.000001 -0.005866 -0.000050 0.002384 -0.000112 12 C -0.023523 0.005698 -0.031230 -0.000156 0.374481 -0.051197 13 H -0.005867 -0.000050 0.001689 -0.000001 -0.039439 -0.000656 14 H 0.003494 -0.000199 0.001073 0.000017 -0.033808 -0.000666 15 C -0.000126 0.000000 -0.000126 0.000000 0.000261 -0.000038 16 C -0.016907 0.000631 -0.022837 -0.000074 0.109706 -0.008908 17 C -0.022840 -0.000074 -0.016896 0.000631 -0.006325 0.001100 18 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 19 H -0.004215 0.000298 0.002108 0.000020 -0.018643 -0.000380 20 H 0.002108 0.000020 -0.004215 0.000298 0.001041 -0.000034 21 H -0.000061 0.000000 -0.000061 0.000000 0.000713 0.000009 22 O 0.000580 -0.000014 0.000474 0.000001 -0.010801 0.000524 23 O 0.000474 0.000001 0.000580 -0.000014 -0.000388 -0.000011 7 8 9 10 11 12 1 C -0.043951 0.007379 -0.031229 0.001073 0.001688 -0.023523 2 H 0.006076 -0.000145 -0.000156 0.000017 -0.000001 0.005698 3 C 0.553380 -0.042416 -0.023525 0.003494 -0.005866 -0.031230 4 H -0.052127 -0.007994 0.005698 -0.000199 -0.000050 -0.000156 5 C -0.022705 0.000137 -0.033026 0.001388 0.002384 0.374481 6 H 0.000137 -0.000004 0.005215 -0.000156 -0.000112 -0.051197 7 C 4.999285 0.361915 0.374485 -0.033808 -0.039440 -0.033027 8 H 0.361915 0.613630 -0.051198 -0.000666 -0.000656 0.005215 9 C 0.374485 -0.051198 5.060547 0.352750 0.375828 0.333676 10 H -0.033808 -0.000666 0.352750 0.605944 -0.042573 -0.027673 11 H -0.039440 -0.000656 0.375828 -0.042573 0.602107 -0.034063 12 C -0.033027 0.005215 0.333676 -0.027673 -0.034063 5.060551 13 H 0.002384 -0.000112 -0.034063 0.004406 -0.012450 0.375827 14 H 0.001389 -0.000156 -0.027674 -0.012410 0.004406 0.352751 15 C 0.000261 -0.000038 -0.000445 -0.000290 -0.000014 -0.000445 16 C -0.006324 0.001100 -0.014418 0.000554 0.000341 -0.004125 17 C 0.109694 -0.008906 -0.004121 -0.010502 0.002064 -0.014421 18 H -0.000074 0.000000 0.000065 0.000258 -0.000002 0.000065 19 H 0.001041 -0.000034 0.000286 -0.000050 0.000003 0.000462 20 H -0.018638 -0.000380 0.000461 0.000522 -0.000059 0.000286 21 H 0.000713 0.000009 0.000522 -0.001799 0.000088 0.000522 22 O -0.000388 -0.000011 0.000320 0.000123 -0.000028 -0.004492 23 O -0.010800 0.000524 -0.004492 0.013072 0.000029 0.000320 13 14 15 16 17 18 1 C -0.005867 0.003494 -0.000126 -0.016907 -0.022840 0.000006 2 H -0.000050 -0.000199 0.000000 0.000631 -0.000074 0.000000 3 C 0.001689 0.001073 -0.000126 -0.022837 -0.016896 0.000006 4 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 5 C -0.039439 -0.033808 0.000261 0.109706 -0.006325 -0.000074 6 H -0.000656 -0.000666 -0.000038 -0.008908 0.001100 0.000000 7 C 0.002384 0.001389 0.000261 -0.006324 0.109694 -0.000074 8 H -0.000112 -0.000156 -0.000038 0.001100 -0.008906 0.000000 9 C -0.034063 -0.027674 -0.000445 -0.014418 -0.004121 0.000065 10 H 0.004406 -0.012410 -0.000290 0.000554 -0.010502 0.000258 11 H -0.012450 0.004406 -0.000014 0.000341 0.002064 -0.000002 12 C 0.375827 0.352751 -0.000445 -0.004125 -0.014421 0.000065 13 H 0.602106 -0.042572 -0.000014 0.002065 0.000341 -0.000002 14 H -0.042572 0.605943 -0.000290 -0.010500 0.000554 0.000258 15 C -0.000014 -0.000290 4.669088 -0.058171 -0.058170 0.366200 16 C 0.002065 -0.010500 -0.058171 4.923717 0.490186 0.003981 17 C 0.000341 0.000554 -0.058170 0.490186 4.923706 0.003980 18 H -0.000002 0.000258 0.366200 0.003981 0.003980 0.618340 19 H -0.000059 0.000522 0.005648 0.381023 -0.042181 0.000082 20 H 0.000003 -0.000050 0.005649 -0.042181 0.381023 0.000082 21 H 0.000088 -0.001799 0.360629 0.004884 0.004885 -0.072749 22 O 0.000029 0.013071 0.255637 0.230626 -0.039161 -0.035478 23 O -0.000028 0.000123 0.255632 -0.039162 0.230632 -0.035478 19 20 21 22 23 1 C -0.004215 0.002108 -0.000061 0.000580 0.000474 2 H 0.000298 0.000020 0.000000 -0.000014 0.000001 3 C 0.002108 -0.004215 -0.000061 0.000474 0.000580 4 H 0.000020 0.000298 0.000000 0.000001 -0.000014 5 C -0.018643 0.001041 0.000713 -0.010801 -0.000388 6 H -0.000380 -0.000034 0.000009 0.000524 -0.000011 7 C 0.001041 -0.018638 0.000713 -0.000388 -0.010800 8 H -0.000034 -0.000380 0.000009 -0.000011 0.000524 9 C 0.000286 0.000461 0.000522 0.000320 -0.004492 10 H -0.000050 0.000522 -0.001799 0.000123 0.013072 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000462 0.000286 0.000522 -0.004492 0.000320 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001799 0.013071 0.000123 15 C 0.005648 0.005649 0.360629 0.255637 0.255632 16 C 0.381023 -0.042181 0.004884 0.230626 -0.039162 17 C -0.042181 0.381023 0.004885 -0.039161 0.230632 18 H 0.000082 0.000082 -0.072749 -0.035478 -0.035478 19 H 0.540726 -0.000192 -0.000394 -0.036734 0.002500 20 H -0.000192 0.540719 -0.000394 0.002500 -0.036733 21 H -0.000394 -0.000394 0.665398 -0.050904 -0.050904 22 O -0.036734 0.002500 -0.050904 8.190602 -0.042474 23 O 0.002500 -0.036733 -0.050904 -0.042474 8.190591 Mulliken charges: 1 1 C -0.110661 2 H 0.115826 3 C -0.110661 4 H 0.115826 5 C -0.149477 6 H 0.122807 7 C -0.149478 8 H 0.122806 9 C -0.285507 10 H 0.146524 11 H 0.146377 12 C -0.285502 13 H 0.146377 14 H 0.146524 15 C 0.199161 16 C 0.074793 17 C 0.074800 18 H 0.150533 19 H 0.168161 20 H 0.168164 21 H 0.140603 22 O -0.474001 23 O -0.473995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 3 C 0.005166 5 C -0.026670 7 C -0.026672 9 C 0.007394 12 C 0.007398 15 C 0.490297 16 C 0.242954 17 C 0.242964 22 O -0.474001 23 O -0.473995 Electronic spatial extent (au): = 1462.9353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0000 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0002 XZ= 2.5914 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0002 XZ= 2.5914 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3440 YYY= -0.0005 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0007 XXZ= 2.3254 XZZ= 4.2952 YZZ= 0.0003 YYZ= -4.6289 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3981 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= 0.0020 XXXZ= 25.2346 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -1.4108 ZZZY= -0.0011 XXYY= -270.3235 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0012 YYXZ= 2.4751 ZZXY= -0.0003 N-N= 6.505229939057D+02 E-N=-2.466014553179D+03 KE= 4.958562975737D+02 1\1\GINC-CX1-140-3-4\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\22-Oct-20 17\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-3.8179913532,0.39 30631867,0.0455278257\H,-4.3836024733,-0.146880672,-0.711399112\C,-3.8 176976507,1.8008188328,0.0463691533\H,-4.3830814709,2.3419009089,-0.70 99154115\C,-2.8758522272,-0.2682352666,0.8186939733\H,-2.7737665415,-1 .3483698115,0.724039784\C,-2.8753192721,2.460815018,0.8203445939\H,-2. 7727642104,3.5410147559,0.7269555655\C,-2.4290113767,1.8744857499,2.14 41982133\H,-1.4460815055,2.2785399483,2.4102761648\H,-3.1185816757,2.2 369840182,2.919215597\C,-2.4293428702,0.3163275061,2.1432664667\H,-3.1 191000974,-0.0468044403,2.9178194486\H,-1.4465955944,-0.0884617119,2.4 088948496\C,0.7323036093,1.0953435622,1.0380860845\C,-0.9598186198,0.4 019079937,-0.295294838\C,-0.9594856857,1.7911252627,-0.2944773591\H,1. 8089500217,1.095235086,0.8225910523\H,-1.2397972764,-0.2474687482,-1.1 079680767\H,-1.2392337768,2.4416203136,-1.1063315722\H,0.5653364135,1. 0947374147,2.1239842445\O,0.1233784105,-0.0521636379,0.4535302743\O,0. 123890623,2.2438217507,0.4548980781\\Version=ES64L-G09RevD.01\State=1- A\HF=-500.488669\RMSD=6.966e-09\RMSF=1.426e-05\Dipole=0.1114323,0.0000 558,-0.1023481\Quadrupole=-1.0455373,-1.3285245,2.3740619,-0.0012516,2 .0468087,-0.0026996\PG=C01 [X(C9H12O2)]\\@ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER. -- UNCLE ESEK, "CENTURY MAGAZINE", 1885 Job cpu time: 0 days 0 hours 51 minutes 19.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 14:48:08 2017. 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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=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,-3.8179913532,0.3930631867,0.0455278257 H,0,-4.3836024733,-0.146880672,-0.711399112 C,0,-3.8176976507,1.8008188328,0.0463691533 H,0,-4.3830814709,2.3419009089,-0.7099154115 C,0,-2.8758522272,-0.2682352666,0.8186939733 H,0,-2.7737665415,-1.3483698115,0.724039784 C,0,-2.8753192721,2.460815018,0.8203445939 H,0,-2.7727642104,3.5410147559,0.7269555655 C,0,-2.4290113767,1.8744857499,2.1441982133 H,0,-1.4460815055,2.2785399483,2.4102761648 H,0,-3.1185816757,2.2369840182,2.919215597 C,0,-2.4293428702,0.3163275061,2.1432664667 H,0,-3.1191000974,-0.0468044403,2.9178194486 H,0,-1.4465955944,-0.0884617119,2.4088948496 C,0,0.7323036093,1.0953435622,1.0380860845 C,0,-0.9598186198,0.4019079937,-0.295294838 C,0,-0.9594856857,1.7911252627,-0.2944773591 H,0,1.8089500217,1.095235086,0.8225910523 H,0,-1.2397972764,-0.2474687482,-1.1079680767 H,0,-1.2392337768,2.4416203136,-1.1063315722 H,0,0.5653364135,1.0947374147,2.1239842445 O,0,0.1233784105,-0.0521636379,0.4535302743 O,0,0.123890623,2.2438217507,0.4548980781 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0883 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4078 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3866 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0883 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3866 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0891 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.5151 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.3154 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5151 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(10,21) 2.3514 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.098 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0987 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.7793 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2863 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.453 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.7791 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.4538 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.2859 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.2241 calculate D2E/DX2 analytically ! ! A8 A(1,5,12) 120.245 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 98.972 calculate D2E/DX2 analytically ! ! A10 A(6,5,12) 115.5319 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 99.6522 calculate D2E/DX2 analytically ! ! A12 A(12,5,16) 93.7311 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.2246 calculate D2E/DX2 analytically ! ! A14 A(3,7,9) 120.2461 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 98.9698 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.5325 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 99.6519 calculate D2E/DX2 analytically ! ! A18 A(9,7,17) 93.7287 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 109.4983 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.6822 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 112.7308 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.6676 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6634 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2787 calculate D2E/DX2 analytically ! ! A25 A(9,10,21) 123.5202 calculate D2E/DX2 analytically ! ! A26 A(5,12,9) 112.731 calculate D2E/DX2 analytically ! ! A27 A(5,12,13) 107.6818 calculate D2E/DX2 analytically ! ! A28 A(5,12,14) 109.4982 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.2788 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 111.6634 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.668 calculate D2E/DX2 analytically ! ! A32 A(12,14,21) 123.521 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0597 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.7873 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.787 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.8877 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.8874 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(5,16,17) 106.8184 calculate D2E/DX2 analytically ! ! A40 A(5,16,19) 88.4766 calculate D2E/DX2 analytically ! ! A41 A(5,16,22) 106.8886 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.1068 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9948 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 114.2773 calculate D2E/DX2 analytically ! ! A45 A(7,17,16) 106.8161 calculate D2E/DX2 analytically ! ! A46 A(7,17,20) 88.4722 calculate D2E/DX2 analytically ! ! A47 A(7,17,23) 106.8883 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1088 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9961 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 114.2784 calculate D2E/DX2 analytically ! ! A51 A(10,21,14) 60.4395 calculate D2E/DX2 analytically ! ! A52 A(10,21,15) 104.4811 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4818 calculate D2E/DX2 analytically ! ! A54 A(15,22,16) 106.8831 calculate D2E/DX2 analytically ! ! A55 A(15,23,17) 106.8829 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -166.1611 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 166.1591 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -5.5903 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,12) -159.4713 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 100.8387 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -171.6771 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,12) 34.4419 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -65.2482 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 171.6751 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,9) -34.4383 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.2478 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 5.5866 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,9) 159.4732 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -100.8407 calculate D2E/DX2 analytically ! ! D17 D(1,5,12,9) -32.6245 calculate D2E/DX2 analytically ! ! D18 D(1,5,12,13) 87.991 calculate D2E/DX2 analytically ! ! D19 D(1,5,12,14) -157.5794 calculate D2E/DX2 analytically ! ! D20 D(6,5,12,9) 172.5756 calculate D2E/DX2 analytically ! ! D21 D(6,5,12,13) -66.8089 calculate D2E/DX2 analytically ! ! D22 D(6,5,12,14) 47.6208 calculate D2E/DX2 analytically ! ! D23 D(16,5,12,9) 70.0218 calculate D2E/DX2 analytically ! ! D24 D(16,5,12,13) -169.3627 calculate D2E/DX2 analytically ! ! D25 D(16,5,12,14) -54.9331 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 56.5232 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,19) -71.9717 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,22) 173.0824 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) 178.4088 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,19) 49.9139 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,22) -65.032 calculate D2E/DX2 analytically ! ! D32 D(12,5,16,17) -64.8974 calculate D2E/DX2 analytically ! ! D33 D(12,5,16,19) 166.6077 calculate D2E/DX2 analytically ! ! D34 D(12,5,16,22) 51.6618 calculate D2E/DX2 analytically ! ! D35 D(3,7,9,10) 157.5752 calculate D2E/DX2 analytically ! ! D36 D(3,7,9,11) -87.9952 calculate D2E/DX2 analytically ! ! D37 D(3,7,9,12) 32.6204 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -47.6195 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 66.81 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -172.5744 calculate D2E/DX2 analytically ! ! D41 D(17,7,9,10) 54.9328 calculate D2E/DX2 analytically ! ! D42 D(17,7,9,11) 169.3624 calculate D2E/DX2 analytically ! ! D43 D(17,7,9,12) -70.022 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -56.5219 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,20) 71.9731 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,23) -173.0813 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -178.4072 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,20) -49.9122 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,23) 65.0334 calculate D2E/DX2 analytically ! ! D50 D(9,7,17,16) 64.8989 calculate D2E/DX2 analytically ! ! D51 D(9,7,17,20) -166.6061 calculate D2E/DX2 analytically ! ! D52 D(9,7,17,23) -51.6604 calculate D2E/DX2 analytically ! ! D53 D(7,9,10,21) -101.4567 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,21) 142.824 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,21) 24.1142 calculate D2E/DX2 analytically ! ! D56 D(7,9,12,5) 0.0021 calculate D2E/DX2 analytically ! ! D57 D(7,9,12,13) -119.6947 calculate D2E/DX2 analytically ! ! D58 D(7,9,12,14) 123.7677 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,5) -123.7636 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.5396 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) 0.002 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,5) 119.6993 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 0.0025 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.5351 calculate D2E/DX2 analytically ! ! D65 D(9,10,21,14) -26.0678 calculate D2E/DX2 analytically ! ! D66 D(9,10,21,15) 72.5851 calculate D2E/DX2 analytically ! ! D67 D(5,12,14,21) 101.453 calculate D2E/DX2 analytically ! ! D68 D(9,12,14,21) -24.118 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,21) -142.828 calculate D2E/DX2 analytically ! ! D70 D(12,14,21,10) 26.0695 calculate D2E/DX2 analytically ! ! D71 D(12,14,21,15) -72.5821 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,10) 148.6783 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.6795 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,10) -90.3012 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) -27.6591 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,10) 27.6585 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) 90.3007 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,16) -128.355 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,16) 110.4609 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,16) -9.0357 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,17) 128.3543 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,17) -110.4621 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,17) 9.0348 calculate D2E/DX2 analytically ! ! D84 D(5,16,17,7) -0.0006 calculate D2E/DX2 analytically ! ! D85 D(5,16,17,20) -101.1704 calculate D2E/DX2 analytically ! ! D86 D(5,16,17,23) 115.1503 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,7) 101.1761 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0063 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,23) -143.673 calculate D2E/DX2 analytically ! ! D90 D(22,16,17,7) -115.1524 calculate D2E/DX2 analytically ! ! D91 D(22,16,17,20) 143.6778 calculate D2E/DX2 analytically ! ! D92 D(22,16,17,23) -0.0015 calculate D2E/DX2 analytically ! ! D93 D(5,16,22,15) -109.4619 calculate D2E/DX2 analytically ! ! D94 D(17,16,22,15) 5.6446 calculate D2E/DX2 analytically ! ! D95 D(19,16,22,15) 154.4269 calculate D2E/DX2 analytically ! ! D96 D(7,17,23,15) 109.4621 calculate D2E/DX2 analytically ! ! D97 D(16,17,23,15) -5.6422 calculate D2E/DX2 analytically ! ! D98 D(20,17,23,15) -154.4315 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 -3.817991 0.393063 0.045528 2 1 0 -4.383602 -0.146881 -0.711399 3 6 0 -3.817698 1.800819 0.046369 4 1 0 -4.383081 2.341901 -0.709915 5 6 0 -2.875852 -0.268235 0.818694 6 1 0 -2.773767 -1.348370 0.724040 7 6 0 -2.875319 2.460815 0.820345 8 1 0 -2.772764 3.541015 0.726956 9 6 0 -2.429011 1.874486 2.144198 10 1 0 -1.446082 2.278540 2.410276 11 1 0 -3.118582 2.236984 2.919216 12 6 0 -2.429343 0.316328 2.143266 13 1 0 -3.119100 -0.046804 2.917819 14 1 0 -1.446596 -0.088462 2.408895 15 6 0 0.732304 1.095344 1.038086 16 6 0 -0.959819 0.401908 -0.295295 17 6 0 -0.959486 1.791125 -0.294477 18 1 0 1.808950 1.095235 0.822591 19 1 0 -1.239797 -0.247469 -1.107968 20 1 0 -1.239234 2.441620 -1.106332 21 1 0 0.565336 1.094737 2.123984 22 8 0 0.123378 -0.052164 0.453530 23 8 0 0.123891 2.243822 0.454898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088299 0.000000 3 C 1.407756 2.165178 0.000000 4 H 2.165177 2.488782 1.088299 0.000000 5 C 1.386625 2.151563 2.400946 3.379526 0.000000 6 H 2.140881 2.468934 3.386210 4.273666 1.089069 7 C 2.400952 3.379532 1.386618 2.151554 2.729051 8 H 3.386214 4.273668 2.140880 2.468926 3.811749 9 C 2.920325 4.007591 2.516896 3.490391 2.558883 10 H 3.843568 4.925094 3.382431 4.285508 3.326175 11 H 3.485298 4.523765 2.988687 3.844549 3.278297 12 C 2.516891 3.490388 2.920312 4.007579 1.515116 13 H 2.988644 3.844504 3.485251 4.523718 2.124742 14 H 3.382438 4.285517 3.843570 4.925098 2.145654 15 C 4.709942 5.547640 4.709959 5.547664 3.863453 16 C 2.878435 3.492364 3.200181 3.956540 2.315437 17 C 3.200193 3.956547 2.878480 3.492413 3.025323 18 H 5.723578 6.499514 5.723594 6.499539 4.879184 19 H 2.896190 3.170315 3.489061 4.091884 2.527674 20 H 3.489034 4.091866 2.896174 3.170310 3.705072 21 H 4.901621 5.837209 4.901635 5.837229 3.924698 22 O 3.987366 4.656061 4.373946 5.233864 3.029095 23 O 4.373937 5.233851 3.987388 4.656094 3.929534 6 7 8 9 10 6 H 0.000000 7 C 3.811755 0.000000 8 H 4.889386 1.089069 0.000000 9 C 3.538715 1.515111 2.214512 0.000000 10 H 4.214334 2.145653 2.487468 1.095540 0.000000 11 H 4.218111 2.124744 2.574119 1.098892 1.748715 12 C 2.214509 2.558876 3.538712 1.558159 2.210967 13 H 2.574101 3.278259 4.218090 2.183133 2.909264 14 H 2.487466 3.326192 4.214350 2.210965 2.367002 15 C 4.285194 3.863530 4.285278 3.438671 2.833412 16 C 2.718993 3.025375 3.766399 3.205954 3.328410 17 C 3.766354 2.315541 2.719084 2.848437 2.791064 18 H 5.194440 4.879261 5.194525 4.507127 3.810011 19 H 2.630836 3.705148 4.479904 4.061220 4.336048 20 H 4.479852 2.527692 2.630841 3.507586 3.526459 21 H 4.367863 3.924762 4.367937 3.094275 2.351415 22 O 3.185400 3.929606 4.623130 3.617324 3.424067 23 O 4.623061 3.029174 3.185488 3.083416 2.507892 11 12 13 14 15 11 H 0.000000 12 C 2.183133 0.000000 13 H 2.283789 1.098891 0.000000 14 H 2.909237 1.095539 1.748717 0.000000 15 C 4.435235 3.438648 4.435224 2.833393 0.000000 16 C 4.284955 2.848404 3.897171 2.791067 2.263191 17 C 3.897218 3.205948 4.284947 3.328415 2.263181 18 H 5.475399 4.507106 5.475392 3.809997 1.098001 19 H 5.091222 3.507622 4.447360 3.526524 3.209030 20 H 4.447342 4.061172 5.091164 4.336027 3.209042 21 H 3.938067 3.094252 3.938066 2.351384 1.098660 22 O 4.672270 3.083404 4.072642 2.507905 1.424524 23 O 4.072657 3.617295 4.672252 3.424044 1.424527 16 17 18 19 20 16 C 0.000000 17 C 1.389218 0.000000 18 H 3.065363 3.065345 0.000000 19 H 1.077272 2.212738 3.850295 0.000000 20 H 2.212754 1.077270 3.850314 2.689090 0.000000 21 H 2.942622 2.942617 1.800055 3.937708 3.937703 22 O 1.392924 2.264911 2.072168 2.081987 3.241734 23 O 2.264920 1.392911 2.072167 3.241716 2.081987 21 22 23 21 H 0.000000 22 O 2.073915 0.000000 23 O 2.073914 2.295986 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109551 -0.703941 -0.726775 2 1 0 -2.649145 -1.244503 -1.502033 3 6 0 -2.109583 0.703814 -0.726839 4 1 0 -2.649199 1.244279 -1.502150 5 6 0 -1.193940 -1.364524 0.078219 6 1 0 -1.088487 -2.444696 -0.012229 7 6 0 -1.194038 1.364527 0.078113 8 1 0 -1.088613 2.444690 -0.012459 9 6 0 -0.792601 0.779152 1.416674 10 1 0 0.180690 1.183605 1.715555 11 1 0 -1.508046 1.141988 2.167709 12 6 0 -0.792573 -0.779007 1.416744 13 1 0 -1.508036 -1.141801 2.167780 14 1 0 0.180721 -1.183397 1.715696 15 6 0 2.404453 0.000034 0.418536 16 6 0 0.758505 -0.694652 -0.970817 17 6 0 0.758518 0.694566 -0.970892 18 1 0 3.487767 0.000037 0.239550 19 1 0 0.506287 -1.344615 -1.792065 20 1 0 0.506229 1.344474 -1.792159 21 1 0 2.200883 0.000086 1.498172 22 8 0 1.815872 -1.147990 -0.185518 23 8 0 1.815855 1.147995 -0.185626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100535 1.0126958 0.9486300 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5229939057 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= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488668970 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.75D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.70D-13 9.45D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.42D-16 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17683 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18643 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16393 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22882 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43215 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84200 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42715 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58531 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01934 2.04153 2.08886 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16026 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30953 2.31852 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67571 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76583 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10568 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906289 0.367132 0.509960 -0.051750 0.553363 -0.042416 2 H 0.367132 0.624216 -0.051748 -0.007408 -0.052127 -0.007993 3 C 0.509960 -0.051748 4.906257 0.367131 -0.043949 0.007379 4 H -0.051750 -0.007408 0.367131 0.624217 0.006076 -0.000145 5 C 0.553363 -0.052127 -0.043949 0.006076 4.999298 0.361915 6 H -0.042416 -0.007993 0.007379 -0.000145 0.361915 0.613630 7 C -0.043951 0.006076 0.553380 -0.052127 -0.022705 0.000137 8 H 0.007379 -0.000145 -0.042416 -0.007994 0.000137 -0.000004 9 C -0.031229 -0.000156 -0.023525 0.005698 -0.033026 0.005215 10 H 0.001073 0.000017 0.003494 -0.000199 0.001388 -0.000156 11 H 0.001688 -0.000001 -0.005866 -0.000050 0.002384 -0.000112 12 C -0.023523 0.005698 -0.031230 -0.000156 0.374481 -0.051197 13 H -0.005867 -0.000050 0.001689 -0.000001 -0.039439 -0.000656 14 H 0.003494 -0.000199 0.001073 0.000017 -0.033808 -0.000666 15 C -0.000126 0.000000 -0.000126 0.000000 0.000261 -0.000038 16 C -0.016907 0.000631 -0.022837 -0.000074 0.109706 -0.008908 17 C -0.022840 -0.000074 -0.016896 0.000631 -0.006325 0.001100 18 H 0.000006 0.000000 0.000006 0.000000 -0.000074 0.000000 19 H -0.004215 0.000298 0.002108 0.000020 -0.018643 -0.000380 20 H 0.002108 0.000020 -0.004215 0.000298 0.001041 -0.000034 21 H -0.000061 0.000000 -0.000061 0.000000 0.000713 0.000009 22 O 0.000580 -0.000014 0.000474 0.000001 -0.010801 0.000524 23 O 0.000474 0.000001 0.000580 -0.000014 -0.000388 -0.000011 7 8 9 10 11 12 1 C -0.043951 0.007379 -0.031229 0.001073 0.001688 -0.023523 2 H 0.006076 -0.000145 -0.000156 0.000017 -0.000001 0.005698 3 C 0.553380 -0.042416 -0.023525 0.003494 -0.005866 -0.031230 4 H -0.052127 -0.007994 0.005698 -0.000199 -0.000050 -0.000156 5 C -0.022705 0.000137 -0.033026 0.001388 0.002384 0.374481 6 H 0.000137 -0.000004 0.005215 -0.000156 -0.000112 -0.051197 7 C 4.999284 0.361915 0.374485 -0.033808 -0.039440 -0.033027 8 H 0.361915 0.613630 -0.051198 -0.000666 -0.000656 0.005215 9 C 0.374485 -0.051198 5.060546 0.352750 0.375828 0.333676 10 H -0.033808 -0.000666 0.352750 0.605944 -0.042573 -0.027673 11 H -0.039440 -0.000656 0.375828 -0.042573 0.602107 -0.034063 12 C -0.033027 0.005215 0.333676 -0.027673 -0.034063 5.060551 13 H 0.002384 -0.000112 -0.034063 0.004406 -0.012450 0.375827 14 H 0.001389 -0.000156 -0.027674 -0.012410 0.004406 0.352751 15 C 0.000261 -0.000038 -0.000445 -0.000290 -0.000014 -0.000445 16 C -0.006324 0.001100 -0.014418 0.000554 0.000341 -0.004125 17 C 0.109694 -0.008906 -0.004121 -0.010502 0.002064 -0.014421 18 H -0.000074 0.000000 0.000065 0.000258 -0.000002 0.000065 19 H 0.001041 -0.000034 0.000286 -0.000050 0.000003 0.000462 20 H -0.018638 -0.000380 0.000461 0.000522 -0.000059 0.000286 21 H 0.000713 0.000009 0.000522 -0.001799 0.000088 0.000522 22 O -0.000388 -0.000011 0.000320 0.000123 -0.000028 -0.004492 23 O -0.010800 0.000524 -0.004492 0.013072 0.000029 0.000320 13 14 15 16 17 18 1 C -0.005867 0.003494 -0.000126 -0.016907 -0.022840 0.000006 2 H -0.000050 -0.000199 0.000000 0.000631 -0.000074 0.000000 3 C 0.001689 0.001073 -0.000126 -0.022837 -0.016896 0.000006 4 H -0.000001 0.000017 0.000000 -0.000074 0.000631 0.000000 5 C -0.039439 -0.033808 0.000261 0.109706 -0.006325 -0.000074 6 H -0.000656 -0.000666 -0.000038 -0.008908 0.001100 0.000000 7 C 0.002384 0.001389 0.000261 -0.006324 0.109694 -0.000074 8 H -0.000112 -0.000156 -0.000038 0.001100 -0.008906 0.000000 9 C -0.034063 -0.027674 -0.000445 -0.014418 -0.004121 0.000065 10 H 0.004406 -0.012410 -0.000290 0.000554 -0.010502 0.000258 11 H -0.012450 0.004406 -0.000014 0.000341 0.002064 -0.000002 12 C 0.375827 0.352751 -0.000445 -0.004125 -0.014421 0.000065 13 H 0.602106 -0.042572 -0.000014 0.002065 0.000341 -0.000002 14 H -0.042572 0.605943 -0.000290 -0.010500 0.000554 0.000258 15 C -0.000014 -0.000290 4.669088 -0.058171 -0.058170 0.366200 16 C 0.002065 -0.010500 -0.058171 4.923719 0.490186 0.003981 17 C 0.000341 0.000554 -0.058170 0.490186 4.923704 0.003980 18 H -0.000002 0.000258 0.366200 0.003981 0.003980 0.618340 19 H -0.000059 0.000522 0.005648 0.381023 -0.042181 0.000082 20 H 0.000003 -0.000050 0.005649 -0.042181 0.381023 0.000082 21 H 0.000088 -0.001799 0.360629 0.004884 0.004885 -0.072749 22 O 0.000029 0.013071 0.255637 0.230626 -0.039161 -0.035478 23 O -0.000028 0.000123 0.255632 -0.039162 0.230633 -0.035478 19 20 21 22 23 1 C -0.004215 0.002108 -0.000061 0.000580 0.000474 2 H 0.000298 0.000020 0.000000 -0.000014 0.000001 3 C 0.002108 -0.004215 -0.000061 0.000474 0.000580 4 H 0.000020 0.000298 0.000000 0.000001 -0.000014 5 C -0.018643 0.001041 0.000713 -0.010801 -0.000388 6 H -0.000380 -0.000034 0.000009 0.000524 -0.000011 7 C 0.001041 -0.018638 0.000713 -0.000388 -0.010800 8 H -0.000034 -0.000380 0.000009 -0.000011 0.000524 9 C 0.000286 0.000461 0.000522 0.000320 -0.004492 10 H -0.000050 0.000522 -0.001799 0.000123 0.013072 11 H 0.000003 -0.000059 0.000088 -0.000028 0.000029 12 C 0.000462 0.000286 0.000522 -0.004492 0.000320 13 H -0.000059 0.000003 0.000088 0.000029 -0.000028 14 H 0.000522 -0.000050 -0.001799 0.013071 0.000123 15 C 0.005648 0.005649 0.360629 0.255637 0.255632 16 C 0.381023 -0.042181 0.004884 0.230626 -0.039162 17 C -0.042181 0.381023 0.004885 -0.039161 0.230633 18 H 0.000082 0.000082 -0.072749 -0.035478 -0.035478 19 H 0.540726 -0.000192 -0.000394 -0.036734 0.002500 20 H -0.000192 0.540719 -0.000394 0.002500 -0.036733 21 H -0.000394 -0.000394 0.665398 -0.050904 -0.050904 22 O -0.036734 0.002500 -0.050904 8.190602 -0.042474 23 O 0.002500 -0.036733 -0.050904 -0.042474 8.190590 Mulliken charges: 1 1 C -0.110661 2 H 0.115826 3 C -0.110660 4 H 0.115826 5 C -0.149478 6 H 0.122807 7 C -0.149477 8 H 0.122806 9 C -0.285506 10 H 0.146524 11 H 0.146376 12 C -0.285502 13 H 0.146377 14 H 0.146524 15 C 0.199161 16 C 0.074792 17 C 0.074801 18 H 0.150533 19 H 0.168161 20 H 0.168164 21 H 0.140603 22 O -0.474002 23 O -0.473994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005165 3 C 0.005166 5 C -0.026671 7 C -0.026671 9 C 0.007394 12 C 0.007398 15 C 0.490297 16 C 0.242953 17 C 0.242965 22 O -0.474002 23 O -0.473994 APT charges: 1 1 C -0.099217 2 H 0.001913 3 C -0.099165 4 H 0.001911 5 C 0.123536 6 H -0.027096 7 C 0.123504 8 H -0.027097 9 C 0.068952 10 H -0.021301 11 H -0.041902 12 C 0.068950 13 H -0.041900 14 H -0.021301 15 C 0.788441 16 C 0.345762 17 C 0.345795 18 H -0.078391 19 H 0.008122 20 H 0.008127 21 H -0.070682 22 O -0.678465 23 O -0.678496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097304 3 C -0.097255 5 C 0.096441 7 C 0.096407 9 C 0.005749 12 C 0.005749 15 C 0.639368 16 C 0.353883 17 C 0.353923 22 O -0.678465 23 O -0.678496 Electronic spatial extent (au): = 1462.9353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2919 Y= 0.0001 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0587 YY= -66.2586 ZZ= -61.0978 XY= 0.0002 XZ= 2.5914 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5870 YY= -1.7869 ZZ= 3.3739 XY= 0.0002 XZ= 2.5914 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3440 YYY= -0.0005 ZZZ= -4.5868 XYY= -4.5873 XXY= 0.0007 XXZ= 2.3254 XZZ= 4.2952 YZZ= 0.0003 YYZ= -4.6289 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3981 YYYY= -454.0306 ZZZZ= -400.8076 XXXY= 0.0020 XXXZ= 25.2346 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -1.4108 ZZZY= -0.0011 XXYY= -270.3235 XXZZ= -230.4652 YYZZ= -137.0199 XXYZ= 0.0012 YYXZ= 2.4751 ZZXY= -0.0003 N-N= 6.505229939057D+02 E-N=-2.466014552128D+03 KE= 4.958562970856D+02 Exact polarizability: 121.195 0.001 96.577 6.400 0.000 86.091 Approx polarizability: 204.024 0.003 180.116 8.212 -0.001 127.239 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 --- -528.9541 -6.1634 0.0007 0.0007 0.0011 2.3483 Low frequencies --- 12.7523 98.5150 123.2536 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5913045 5.1139740 9.0104049 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 -- -528.9541 98.5094 123.2493 Red. masses -- 6.9477 4.2688 2.4715 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4145 0.0098 10.0882 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 2 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 3 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 4 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 5 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 6 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 7 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 8 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 10 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.06 -0.01 0.02 12 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 13 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 23 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 4 5 6 A A A Frequencies -- 135.1228 172.9594 199.8797 Red. masses -- 4.5113 4.0381 1.8502 Frc consts -- 0.0485 0.0712 0.0436 IR Inten -- 0.0263 0.4461 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 2 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 3 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 4 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 5 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 6 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 7 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 8 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 9 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.16 0.01 -0.05 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 0.31 -0.16 -0.31 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 12 6 -0.03 -0.01 -0.05 0.21 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.20 -0.04 -0.23 0.30 0.01 -0.02 -0.42 0.21 -0.10 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 15 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 0.01 0.02 0.00 17 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 18 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 19 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 20 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 21 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 22 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 23 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 7 8 9 A A A Frequencies -- 244.3120 278.3904 369.6469 Red. masses -- 6.9595 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2555 0.6290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 2 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.15 0.02 0.18 3 6 -0.02 0.12 0.03 0.25 0.00 -0.08 -0.04 0.00 0.12 4 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.15 -0.02 0.18 5 6 0.06 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 6 1 0.00 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 7 6 -0.06 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 8 1 0.00 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 9 6 -0.04 0.08 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 -0.19 -0.01 0.28 11 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 6 0.04 0.08 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 13 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 14 1 0.05 0.10 -0.06 -0.01 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.12 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.12 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 23 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 10 11 12 A A A Frequencies -- 507.8303 539.4905 592.9268 Red. masses -- 4.7182 4.0273 3.8953 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5671 0.8416 0.0387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.20 0.21 0.14 0.00 0.04 -0.06 -0.16 2 1 -0.31 -0.03 0.37 0.45 0.05 -0.11 0.18 0.04 -0.33 3 6 0.14 0.04 -0.20 -0.21 0.14 0.00 -0.04 -0.06 0.16 4 1 0.31 -0.03 -0.37 -0.45 0.05 0.11 -0.18 0.04 0.33 5 6 0.11 0.05 -0.02 0.02 0.03 0.14 -0.10 -0.03 -0.01 6 1 -0.03 0.03 -0.06 -0.01 0.05 -0.10 0.05 -0.02 0.02 7 6 -0.11 0.05 0.02 -0.02 0.03 -0.14 0.10 -0.04 0.01 8 1 0.03 0.03 0.06 0.01 0.05 0.10 -0.05 -0.02 -0.02 9 6 -0.02 -0.11 -0.05 -0.03 -0.15 -0.16 0.01 0.06 0.04 10 1 0.02 -0.10 -0.17 -0.08 -0.09 -0.12 -0.05 0.08 0.25 11 1 0.10 -0.10 0.06 -0.09 -0.09 -0.25 -0.17 0.03 -0.11 12 6 0.02 -0.11 0.05 0.03 -0.15 0.16 -0.01 0.06 -0.04 13 1 -0.10 -0.10 -0.06 0.09 -0.09 0.25 0.17 0.03 0.11 14 1 -0.02 -0.10 0.17 0.08 -0.09 0.12 0.05 0.08 -0.25 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 18 1 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 -0.13 0.03 0.12 -0.10 -0.05 0.11 -0.24 -0.04 0.23 20 1 0.13 0.03 -0.12 0.10 -0.05 -0.11 0.24 -0.04 -0.23 21 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 8 0.06 0.03 -0.06 0.01 -0.01 -0.01 0.05 0.03 -0.06 23 8 -0.06 0.03 0.06 -0.01 -0.01 0.01 -0.05 0.03 0.06 13 14 15 A A A Frequencies -- 595.6484 707.4186 745.6975 Red. masses -- 5.4321 1.2354 5.6449 Frc consts -- 1.1355 0.3643 1.8494 IR Inten -- 0.8931 31.6177 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 2 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 3 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 -0.03 0.01 0.04 4 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 0.27 -0.07 -0.22 5 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 6 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 7 6 -0.02 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 8 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.09 0.04 -0.04 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 16 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 -0.09 -0.02 -0.09 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 19 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 20 1 0.20 0.00 -0.14 -0.26 0.06 0.19 0.14 0.22 0.04 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 22 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9355 811.9936 834.9585 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7150 0.0035 19.2611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 2 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 3 6 -0.03 0.00 0.03 0.10 -0.04 -0.02 -0.06 0.01 0.00 4 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.04 -0.18 5 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 6 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 7 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 8 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 9 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.01 -0.05 11 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.02 0.15 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 13 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 14 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 15 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 16 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 17 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 18 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 1 0.36 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 20 1 0.37 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 21 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 22 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 23 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 19 20 21 A A A Frequencies -- 840.1825 855.6427 875.7957 Red. masses -- 2.2424 1.4325 3.2584 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2020 20.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.02 -0.01 -0.04 0.04 0.02 -0.03 2 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 3 6 -0.05 0.01 -0.05 0.01 0.01 -0.04 -0.04 0.02 0.03 4 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.14 0.13 0.01 -0.10 5 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 6 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 7 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 8 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 9 6 0.11 0.14 0.10 -0.04 0.06 0.08 -0.02 0.01 -0.01 10 1 -0.08 0.41 0.35 0.13 -0.17 -0.17 -0.01 0.04 -0.05 11 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 12 6 0.11 -0.14 0.10 -0.04 -0.06 0.08 0.02 0.01 0.01 13 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 14 1 -0.08 -0.41 0.35 0.13 0.17 -0.17 0.01 0.04 0.05 15 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 19 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.35 0.38 -0.20 20 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 22 23 24 A A A Frequencies -- 924.8135 948.4802 961.8780 Red. masses -- 2.2220 3.1703 1.2945 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6380 48.5506 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 2 1 0.22 -0.24 0.07 -0.22 0.04 0.11 -0.24 -0.10 0.20 3 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 4 1 -0.22 -0.24 -0.07 0.22 0.04 -0.11 -0.24 0.10 0.20 5 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 6 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 7 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 8 1 0.05 0.11 -0.25 -0.05 -0.02 0.08 0.50 -0.07 -0.15 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 17 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 18 1 0.00 0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 19 1 0.01 0.11 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 20 1 -0.01 0.11 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 23 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 25 26 27 A A A Frequencies -- 962.4824 1006.9287 1012.1107 Red. masses -- 1.7851 5.4115 1.7602 Frc consts -- 0.9743 3.2327 1.0623 IR Inten -- 12.8724 19.5952 7.3856 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 2 1 -0.51 -0.13 0.33 -0.09 -0.01 0.04 0.15 0.02 -0.27 3 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 4 1 0.51 -0.13 -0.33 -0.09 0.01 0.04 -0.15 0.02 0.27 5 6 -0.01 0.10 0.02 -0.02 -0.03 0.04 0.05 0.09 -0.04 6 1 0.13 0.11 0.01 0.23 0.01 -0.02 -0.49 0.00 0.33 7 6 0.01 0.10 -0.02 -0.02 0.03 0.04 -0.05 0.09 0.04 8 1 -0.13 0.11 -0.01 0.23 -0.01 -0.03 0.49 0.00 -0.33 9 6 0.02 -0.04 -0.06 0.01 -0.02 -0.01 -0.02 -0.03 -0.08 10 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 11 1 -0.06 -0.08 -0.12 -0.04 -0.12 0.00 -0.01 -0.05 -0.06 12 6 -0.02 -0.04 0.06 0.01 0.02 -0.01 0.02 -0.03 0.08 13 1 0.06 -0.08 0.12 -0.04 0.12 0.00 0.01 -0.05 0.06 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 18 1 0.00 -0.06 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.07 -0.04 -0.01 -0.15 -0.24 -0.08 -0.08 -0.01 0.05 20 1 -0.07 -0.04 0.01 -0.15 0.24 -0.08 0.08 -0.01 -0.05 21 1 0.00 -0.03 0.00 0.26 0.00 0.27 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2487 1053.6156 1071.0833 Red. masses -- 2.7677 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1597 5.9489 97.2671 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.11 0.07 0.03 0.02 0.06 -0.01 -0.03 0.00 2 1 -0.03 0.07 0.21 0.00 0.01 0.08 0.05 -0.08 -0.01 3 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 -0.01 0.03 0.00 4 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 0.05 0.08 -0.01 5 6 -0.05 0.13 0.02 0.07 -0.04 -0.05 0.03 0.00 -0.04 6 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 -0.14 -0.03 0.08 7 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 0.03 0.00 -0.04 8 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 -0.14 0.03 0.08 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 0.01 -0.01 0.02 10 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 0.03 -0.10 0.06 11 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 0.12 -0.05 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 0.01 0.01 0.02 13 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 -0.12 -0.05 14 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 0.03 0.10 0.06 15 6 0.03 0.00 0.03 0.00 0.02 0.00 0.12 0.00 0.13 16 6 -0.01 0.02 0.00 0.03 0.01 0.03 0.04 0.11 0.03 17 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 0.04 -0.11 0.03 18 1 0.03 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 0.11 19 1 0.01 0.13 -0.09 0.06 0.00 0.03 -0.29 0.50 -0.16 20 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 -0.29 -0.50 -0.16 21 1 0.01 0.00 0.02 0.00 -0.05 0.00 0.09 0.00 0.11 22 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.08 0.00 -0.06 23 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 -0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2427 1111.4625 1158.0987 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6334 0.6261 6.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.04 0.10 0.03 0.00 0.00 0.00 2 1 0.01 -0.01 -0.02 -0.13 0.47 -0.10 -0.01 0.02 -0.01 3 6 0.02 -0.01 0.01 0.04 -0.10 0.03 0.00 0.00 0.00 4 1 -0.01 -0.01 0.02 -0.13 -0.47 -0.10 -0.01 -0.02 -0.01 5 6 -0.02 0.01 0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 6 1 0.04 0.03 -0.01 -0.10 0.03 -0.31 0.02 0.00 0.02 7 6 0.02 0.01 -0.02 -0.04 0.00 -0.06 0.00 0.00 0.00 8 1 -0.04 0.03 0.01 -0.10 -0.03 -0.31 0.02 0.00 0.02 9 6 -0.04 0.00 0.01 0.02 -0.11 0.05 0.00 0.00 0.00 10 1 0.01 -0.05 -0.09 0.01 -0.16 0.12 -0.01 0.03 -0.02 11 1 0.05 0.01 0.08 0.03 -0.24 0.11 0.01 -0.03 0.02 12 6 0.04 0.00 -0.01 0.02 0.11 0.05 0.00 0.00 0.00 13 1 -0.05 0.01 -0.08 0.03 0.24 0.11 0.01 0.03 0.02 14 1 -0.01 -0.05 0.09 0.01 0.16 0.12 -0.01 -0.03 -0.02 15 6 0.00 0.12 0.00 0.01 0.00 0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 0.01 0.01 0.00 0.02 -0.01 0.01 17 6 -0.13 0.00 -0.21 0.01 -0.01 0.00 0.02 0.01 0.01 18 1 0.00 -0.16 0.00 0.01 0.00 0.01 -0.27 0.00 -0.65 19 1 0.58 0.12 -0.04 -0.03 0.03 0.00 0.02 -0.01 0.01 20 1 -0.58 0.12 0.04 -0.03 -0.03 0.00 0.02 0.01 0.01 21 1 0.00 -0.19 0.00 0.01 0.00 0.01 0.61 0.00 0.29 22 8 -0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 -0.01 -0.05 23 8 0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5136 1184.7509 1206.1419 Red. masses -- 1.1412 1.1724 1.8395 Frc consts -- 0.9434 0.9696 1.5767 IR Inten -- 47.1632 0.0076 208.1152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 0.00 -0.01 0.00 2 1 -0.17 0.38 -0.16 0.16 -0.35 0.14 0.10 -0.23 0.09 3 6 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 0.00 0.01 0.00 4 1 -0.17 -0.37 -0.15 -0.17 -0.36 -0.15 0.10 0.23 0.09 5 6 0.02 0.00 0.01 -0.04 0.04 -0.05 0.01 -0.01 0.00 6 1 0.19 -0.02 0.37 -0.29 0.05 -0.45 -0.10 0.00 -0.18 7 6 0.02 0.00 0.01 0.04 0.04 0.05 0.01 0.01 0.00 8 1 0.18 0.02 0.36 0.30 0.05 0.46 -0.10 0.00 -0.18 9 6 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 10 1 -0.06 0.28 -0.19 -0.01 0.06 -0.04 -0.02 0.01 -0.02 11 1 0.02 -0.03 0.05 -0.01 0.10 -0.04 0.07 -0.27 0.20 12 6 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 13 1 0.02 0.02 0.05 0.01 0.10 0.05 0.07 0.27 0.20 14 1 -0.06 -0.29 -0.19 0.01 0.06 0.04 -0.02 -0.01 -0.02 15 6 0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 0.06 16 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.06 -0.05 0.05 17 6 0.03 0.01 0.01 0.00 0.00 0.00 0.06 0.05 0.05 18 1 0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 0.09 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 -0.31 0.18 20 1 0.00 0.03 0.05 0.00 0.00 0.01 0.31 0.31 0.18 21 1 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 0.03 22 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 -0.08 23 8 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 -0.08 37 38 39 A A A Frequencies -- 1207.9860 1236.3024 1298.8936 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1275 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 4 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 5 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 6 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 7 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 8 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 11 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.00 0.01 0.00 -0.10 -0.41 -0.33 0.04 0.51 0.21 14 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 15 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 17 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 18 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 19 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 20 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 21 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 22 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 23 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2535 1318.6897 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8599 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.05 -0.02 0.04 -0.02 2 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 0.11 -0.24 0.09 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.02 0.04 0.02 4 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 -0.11 -0.24 -0.09 5 6 0.00 0.00 0.00 0.05 0.02 0.10 -0.02 0.01 -0.03 6 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.17 0.01 0.28 7 6 0.00 0.00 0.00 0.05 -0.02 0.10 0.02 0.01 0.03 8 1 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.17 0.01 -0.28 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 0.02 -0.08 0.06 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 -0.06 0.36 -0.27 11 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 -0.08 0.24 -0.19 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 -0.02 -0.08 -0.06 13 1 0.01 0.05 0.03 0.07 0.23 0.17 0.08 0.24 0.18 14 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 0.06 0.36 0.27 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 0.03 0.00 19 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 20 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 22 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8150 1464.4753 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6842 IR Inten -- 2.7757 81.0216 4.2183 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 2 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 3 6 -0.01 -0.06 0.00 0.03 0.06 0.03 0.00 0.00 0.00 4 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 5 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 6 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 7 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 8 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 9 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 14 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 17 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 20 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 21 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 23 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 46 47 48 A A A Frequencies -- 1482.7940 1521.1313 1540.2699 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0686 1.3317 6.2177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 2 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 3 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 4 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 5 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 6 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 7 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 8 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 9 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 10 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 11 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 12 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 14 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 15 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 16 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 17 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 18 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 19 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 20 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 21 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 49 50 51 A A A Frequencies -- 1559.5601 1583.0278 1601.6592 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2847 1.6183 5.5122 IR Inten -- 8.0915 7.1357 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 2 1 0.15 -0.21 0.10 0.00 0.00 0.00 0.09 -0.45 0.04 3 6 -0.07 -0.22 -0.05 0.00 0.00 0.00 0.16 0.12 0.16 4 1 0.15 0.21 0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 5 6 0.05 -0.08 0.06 0.00 0.00 0.00 0.14 -0.08 0.17 6 1 0.06 -0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 7 6 0.05 0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 8 1 0.06 0.09 0.02 0.00 0.00 0.00 0.14 -0.10 0.25 9 6 0.01 -0.01 0.03 0.00 -0.01 0.00 0.02 0.00 0.03 10 1 0.14 -0.07 -0.37 -0.03 0.04 0.03 -0.04 0.01 0.23 11 1 -0.28 -0.09 -0.22 0.04 0.03 0.03 0.11 0.06 0.09 12 6 0.01 0.01 0.03 0.00 0.01 0.00 -0.02 0.00 -0.03 13 1 -0.28 0.09 -0.22 0.04 -0.03 0.03 -0.11 0.06 -0.09 14 1 0.14 0.07 -0.37 -0.03 -0.04 0.03 0.04 0.01 -0.23 15 6 -0.01 0.00 -0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.04 0.09 0.00 0.68 0.00 0.00 0.00 19 1 0.09 -0.06 0.14 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 0.09 0.06 0.14 0.00 0.00 0.01 0.02 0.00 -0.01 21 1 0.03 0.00 0.00 0.70 0.00 0.12 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3653 3020.9949 3036.2982 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6744 5.8095 IR Inten -- 20.5679 106.8151 72.4648 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 1 0.12 0.04 0.02 -0.04 -0.01 -0.01 -0.19 -0.07 -0.04 11 1 -0.46 0.22 0.47 0.02 -0.01 -0.01 0.45 -0.21 -0.45 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 0.46 0.22 -0.47 0.02 0.01 -0.01 0.45 0.21 -0.45 14 1 -0.12 0.04 -0.02 -0.04 0.01 -0.01 -0.19 0.07 -0.04 15 6 0.00 0.00 0.00 -0.03 0.00 -0.06 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 6 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 0.52 0.00 -0.12 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.19 0.00 0.82 0.01 0.00 -0.05 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 55 56 57 A A A Frequencies -- 3061.2322 3069.1598 3087.4338 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3376 7.6701 35.9454 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 1 0.06 0.02 0.02 0.62 0.25 0.18 0.60 0.24 0.18 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 14 1 0.06 -0.02 0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.05 0.00 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.09 0.00 -0.50 0.00 0.00 0.00 -0.02 0.00 0.09 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 -- 3153.4975 3159.2624 3171.8905 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9100 5.8045 49.5665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 2 1 -0.25 -0.25 -0.35 -0.15 -0.15 -0.21 0.25 0.25 0.36 3 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 4 1 0.25 -0.25 0.35 -0.15 0.15 -0.21 -0.25 0.25 -0.36 5 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 6 1 -0.05 0.50 0.04 -0.07 0.63 0.06 -0.05 0.49 0.04 7 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 8 1 0.05 0.50 -0.04 -0.07 -0.63 0.06 0.05 0.49 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 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 0.01 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 -- 3185.8104 3290.8780 3307.6184 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7643 0.0867 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 20 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864221782.115881902.47119 X 0.99987 0.00000 0.01598 Y 0.00000 1.00000 0.00001 Z -0.01598 -0.00001 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01270 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.6 (Joules/Mol) 121.69733 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.33 194.41 248.85 287.58 (Kelvin) 351.51 400.54 531.84 730.65 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.92 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.02 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.53 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.563 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431364D-73 -73.365156 -168.929515 Total V=0 0.691034D+16 15.839500 36.471796 Vib (Bot) 0.913285D-87 -87.039394 -200.415610 Vib (Bot) 1 0.208393D+01 0.318883 0.734255 Vib (Bot) 2 0.165682D+01 0.219275 0.504900 Vib (Bot) 3 0.150677D+01 0.178046 0.409967 Vib (Bot) 4 0.116403D+01 0.065964 0.151888 Vib (Bot) 5 0.997622D+00 -0.001034 -0.002380 Vib (Bot) 6 0.800995D+00 -0.096370 -0.221901 Vib (Bot) 7 0.691205D+00 -0.160393 -0.369319 Vib (Bot) 8 0.492640D+00 -0.307470 -0.707976 Vib (Bot) 9 0.321382D+00 -0.492979 -1.135125 Vib (Bot) 10 0.293817D+00 -0.531924 -1.224799 Vib (Bot) 11 0.253665D+00 -0.595739 -1.371739 Vib (Bot) 12 0.251806D+00 -0.598934 -1.379097 Vib (V=0) 0.146306D+03 2.165262 4.985701 Vib (V=0) 1 0.264307D+01 0.422109 0.971942 Vib (V=0) 2 0.223062D+01 0.348426 0.802280 Vib (V=0) 3 0.208756D+01 0.319639 0.735997 Vib (V=0) 4 0.176687D+01 0.247205 0.569211 Vib (V=0) 5 0.161591D+01 0.208417 0.479897 Vib (V=0) 6 0.144424D+01 0.159640 0.367585 Vib (V=0) 7 0.135309D+01 0.131327 0.302391 Vib (V=0) 8 0.120192D+01 0.079876 0.183922 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058106 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640705D+06 5.806658 13.370324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000566 0.000011447 -0.000003500 2 1 0.000000220 0.000000811 -0.000001061 3 6 -0.000003073 -0.000011628 -0.000003899 4 1 0.000000022 -0.000000918 -0.000000852 5 6 0.000010740 0.000009329 -0.000001629 6 1 -0.000002081 -0.000000298 -0.000004127 7 6 0.000014076 -0.000008555 -0.000002772 8 1 -0.000003101 0.000000419 -0.000003436 9 6 -0.000006743 0.000005784 0.000012412 10 1 0.000008870 0.000005067 -0.000009351 11 1 0.000003427 -0.000001394 0.000001105 12 6 -0.000006865 -0.000006012 0.000011201 13 1 0.000003460 0.000001222 0.000001216 14 1 0.000009416 -0.000005290 -0.000008681 15 6 -0.000044755 -0.000000188 -0.000039360 16 6 -0.000000437 -0.000029901 0.000014287 17 6 -0.000005475 0.000030612 0.000015192 18 1 -0.000001093 -0.000000246 -0.000003324 19 1 0.000002016 -0.000002034 -0.000001099 20 1 0.000003416 0.000001785 -0.000002301 21 1 -0.000010086 0.000000004 -0.000004186 22 8 0.000013867 0.000051697 0.000017181 23 8 0.000014746 -0.000051711 0.000016984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051711 RMS 0.000014264 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043851 RMS 0.000006051 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 --- -0.03191 0.00087 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43944 Eigenvectors required to have negative eigenvalues: R8 R11 D91 D89 D95 1 -0.56541 -0.56536 -0.16958 0.16958 -0.14496 D98 D87 D85 R23 D9 1 0.14495 0.11838 -0.11838 0.11437 0.11052 Angle between quadratic step and forces= 82.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026149 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R2 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R3 2.62034 0.00001 0.00000 -0.00005 -0.00005 2.62029 R4 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R5 2.62033 0.00001 0.00000 -0.00003 -0.00003 2.62029 R6 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R7 2.86315 0.00000 0.00000 0.00001 0.00001 2.86316 R8 4.37554 -0.00001 0.00000 0.00035 0.00035 4.37589 R9 2.05804 0.00000 0.00000 0.00000 0.00000 2.05804 R10 2.86314 0.00000 0.00000 0.00002 0.00002 2.86316 R11 4.37574 -0.00001 0.00000 0.00016 0.00016 4.37590 R12 2.07027 0.00000 0.00000 0.00001 0.00001 2.07028 R13 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07660 R14 2.94449 0.00000 0.00000 0.00005 0.00004 2.94454 R15 4.44353 0.00000 0.00000 -0.00238 -0.00238 4.44115 R16 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07660 R17 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 R18 4.44347 0.00000 0.00000 -0.00231 -0.00231 4.44116 R19 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R20 2.07617 0.00000 0.00000 0.00002 0.00002 2.07618 R21 2.69196 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R22 2.69197 -0.00004 0.00000 -0.00017 -0.00017 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03575 0.00000 0.00000 -0.00001 -0.00001 2.03574 R25 2.63224 -0.00002 0.00000 -0.00004 -0.00004 2.63220 R26 2.03574 0.00000 0.00000 0.00000 0.00000 2.03574 R27 2.63222 -0.00002 0.00000 -0.00002 -0.00002 2.63220 A1 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A2 2.09939 0.00000 0.00000 -0.00001 -0.00001 2.09938 A3 2.06739 0.00000 0.00000 0.00002 0.00002 2.06741 A4 2.09054 0.00000 0.00000 -0.00001 -0.00001 2.09053 A5 2.06741 0.00000 0.00000 0.00000 0.00000 2.06741 A6 2.09938 0.00000 0.00000 0.00000 0.00000 2.09938 A7 2.08085 0.00000 0.00000 -0.00004 -0.00004 2.08081 A8 2.09867 0.00000 0.00000 0.00011 0.00010 2.09878 A9 1.72739 0.00000 0.00000 -0.00005 -0.00005 1.72734 A10 2.01641 0.00000 0.00000 0.00003 0.00003 2.01644 A11 1.73926 0.00000 0.00000 -0.00002 -0.00002 1.73924 A12 1.63592 0.00000 0.00000 -0.00013 -0.00013 1.63578 A13 2.08086 0.00000 0.00000 -0.00005 -0.00005 2.08081 A14 2.09869 0.00000 0.00000 0.00009 0.00009 2.09878 A15 1.72735 0.00000 0.00000 -0.00001 -0.00001 1.72734 A16 2.01642 0.00000 0.00000 0.00002 0.00002 2.01644 A17 1.73925 0.00000 0.00000 -0.00002 -0.00002 1.73924 A18 1.63587 0.00000 0.00000 -0.00009 -0.00009 1.63578 A19 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A20 1.87941 0.00000 0.00000 0.00006 0.00006 1.87947 A21 1.96752 0.00000 0.00000 -0.00001 -0.00001 1.96752 A22 1.84425 0.00000 0.00000 0.00003 0.00003 1.84427 A23 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A24 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A25 2.15583 -0.00001 0.00000 -0.00016 -0.00016 2.15568 A26 1.96753 0.00000 0.00000 -0.00001 -0.00001 1.96752 A27 1.87940 0.00000 0.00000 0.00007 0.00007 1.87947 A28 1.91110 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A29 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A30 1.94889 0.00000 0.00000 0.00003 0.00003 1.94893 A31 1.84425 0.00000 0.00000 0.00002 0.00002 1.84427 A32 2.15585 -0.00001 0.00000 -0.00017 -0.00017 2.15568 A33 1.92090 0.00000 0.00000 0.00001 0.00001 1.92092 A34 1.91615 0.00000 0.00000 0.00000 0.00000 1.91615 A35 1.91614 0.00000 0.00000 0.00001 0.00001 1.91615 A36 1.91790 0.00000 0.00000 -0.00002 -0.00002 1.91789 A37 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91789 A38 1.87431 0.00001 0.00000 0.00001 0.00001 1.87432 A39 1.86433 0.00000 0.00000 -0.00004 -0.00004 1.86429 A40 1.54421 0.00000 0.00000 -0.00007 -0.00007 1.54414 A41 1.86556 0.00001 0.00000 0.00001 0.00001 1.86557 A42 2.21843 0.00000 0.00000 0.00010 0.00010 2.21853 A43 1.90232 -0.00001 0.00000 -0.00004 -0.00004 1.90228 A44 1.99451 0.00000 0.00000 0.00001 0.00001 1.99452 A45 1.86429 0.00000 0.00000 0.00000 0.00000 1.86429 A46 1.54413 0.00000 0.00000 0.00000 0.00000 1.54414 A47 1.86555 0.00001 0.00000 0.00002 0.00002 1.86557 A48 2.21847 0.00000 0.00000 0.00007 0.00007 2.21853 A49 1.90234 -0.00001 0.00000 -0.00006 -0.00006 1.90228 A50 1.99453 0.00000 0.00000 -0.00001 -0.00001 1.99452 A51 1.05487 0.00001 0.00000 0.00066 0.00066 1.05553 A52 1.82354 0.00000 0.00000 0.00044 0.00044 1.82398 A53 1.82355 0.00000 0.00000 0.00043 0.00043 1.82398 A54 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 A55 1.86546 0.00000 0.00000 -0.00002 -0.00002 1.86544 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.90006 0.00000 0.00000 0.00003 0.00003 -2.90002 D3 2.90002 0.00000 0.00000 0.00000 0.00000 2.90002 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 -0.09757 0.00000 0.00000 0.00003 0.00003 -0.09754 D6 -2.78330 0.00000 0.00000 -0.00020 -0.00020 -2.78350 D7 1.75997 0.00000 0.00000 -0.00004 -0.00004 1.75993 D8 -2.99633 0.00000 0.00000 0.00004 0.00004 -2.99630 D9 0.60112 0.00000 0.00000 -0.00020 -0.00020 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0.00005170,-0.00001718,-0.00001475,0.00005171,-0.00001698\\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 32 minutes 58.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 14:56:24 2017.