Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039769/Gau-77133.inp" -scrdir="/home/scan-user-1/run/10039769/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 77134. 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 31-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.407654.cx1/rwf ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=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 -4.19558 1.37224 0. O -2.76521 1.37224 0. C -2.26322 2.71163 0. C -4.69113 2.81444 0. H -4.51974 0.81326 -0.91513 H -1.62638 2.81913 0.91536 H -1.62638 2.81913 -0.91536 H -5.31941 3.01639 -0.90191 O -3.43978 3.6818 0. C -4.6412 0.60383 1.258 H -4.23368 -0.38526 1.23482 C -5.55689 3.09273 1.24282 H -5.90718 4.10337 1.21446 C -6.17876 0.52483 1.29351 H -6.48124 -0.49686 1.39126 C -6.7607 2.13237 1.25535 H -7.66731 2.6959 1.18203 C -4.13577 1.33796 2.51386 H -4.94267 1.45692 3.20643 H -3.35482 0.7668 2.97081 C -4.67804 2.77933 2.51392 H -5.74782 2.75793 2.51034 H -4.33443 3.28964 3.38937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,4) 1.525 estimate D2E/DX2 ! ! R3 R(1,5) 1.1203 estimate D2E/DX2 ! ! R4 R(1,10) 1.54 estimate D2E/DX2 ! ! R5 R(2,3) 1.4304 estimate D2E/DX2 ! ! R6 R(3,6) 1.1203 estimate D2E/DX2 ! ! R7 R(3,7) 1.1203 estimate D2E/DX2 ! ! R8 R(3,9) 1.525 estimate D2E/DX2 ! ! R9 R(4,8) 1.1176 estimate D2E/DX2 ! ! R10 R(4,9) 1.5226 estimate D2E/DX2 ! ! R11 R(4,12) 1.54 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,14) 1.54 estimate D2E/DX2 ! ! R14 R(10,18) 1.54 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 1.54 estimate D2E/DX2 ! ! R17 R(12,21) 1.5768 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.7101 estimate D2E/DX2 ! ! R20 R(16,17) 1.07 estimate D2E/DX2 ! ! R21 R(18,19) 1.07 estimate D2E/DX2 ! ! R22 R(18,20) 1.07 estimate D2E/DX2 ! ! R23 R(18,21) 1.54 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.8196 estimate D2E/DX2 ! ! A3 A(2,1,10) 106.8196 estimate D2E/DX2 ! ! A4 A(4,1,5) 112.2011 estimate D2E/DX2 ! ! A5 A(4,1,10) 112.2012 estimate D2E/DX2 ! ! A6 A(5,1,10) 109.5484 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A8 A(2,3,6) 106.8196 estimate D2E/DX2 ! ! A9 A(2,3,7) 106.8196 estimate D2E/DX2 ! ! A10 A(2,3,9) 108.9629 estimate D2E/DX2 ! ! A11 A(6,3,7) 109.5889 estimate D2E/DX2 ! ! A12 A(6,3,9) 112.1817 estimate D2E/DX2 ! ! A13 A(7,3,9) 112.1816 estimate D2E/DX2 ! ! A14 A(1,4,8) 110.7069 estimate D2E/DX2 ! ! A15 A(1,4,9) 105.7644 estimate D2E/DX2 ! ! A16 A(1,4,12) 110.7069 estimate D2E/DX2 ! ! A17 A(8,4,9) 111.045 estimate D2E/DX2 ! ! A18 A(8,4,12) 107.6128 estimate D2E/DX2 ! ! A19 A(9,4,12) 111.045 estimate D2E/DX2 ! ! A20 A(3,9,4) 105.7643 estimate D2E/DX2 ! ! A21 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A22 A(1,10,14) 109.4712 estimate D2E/DX2 ! ! A23 A(1,10,18) 109.4712 estimate D2E/DX2 ! ! A24 A(11,10,14) 109.4713 estimate D2E/DX2 ! ! A25 A(11,10,18) 109.4712 estimate D2E/DX2 ! ! A26 A(14,10,18) 109.4712 estimate D2E/DX2 ! ! A27 A(4,12,13) 109.4712 estimate D2E/DX2 ! ! A28 A(4,12,16) 109.4712 estimate D2E/DX2 ! ! A29 A(4,12,21) 107.5359 estimate D2E/DX2 ! ! A30 A(13,12,16) 109.4713 estimate D2E/DX2 ! ! A31 A(13,12,21) 113.0517 estimate D2E/DX2 ! ! A32 A(16,12,21) 107.769 estimate D2E/DX2 ! ! A33 A(10,14,15) 109.4712 estimate D2E/DX2 ! ! A34 A(10,14,16) 106.9196 estimate D2E/DX2 ! ! A35 A(15,14,16) 143.4603 estimate D2E/DX2 ! ! A36 A(12,16,14) 108.6869 estimate D2E/DX2 ! ! A37 A(12,16,17) 109.4712 estimate D2E/DX2 ! ! A38 A(14,16,17) 141.7176 estimate D2E/DX2 ! ! A39 A(10,18,19) 109.4712 estimate D2E/DX2 ! ! A40 A(10,18,20) 109.4712 estimate D2E/DX2 ! ! A41 A(10,18,21) 109.3077 estimate D2E/DX2 ! ! A42 A(19,18,20) 109.4713 estimate D2E/DX2 ! ! A43 A(19,18,21) 68.3076 estimate D2E/DX2 ! ! A44 A(20,18,21) 139.1645 estimate D2E/DX2 ! ! A45 A(12,21,18) 112.4737 estimate D2E/DX2 ! ! A46 A(12,21,22) 56.2222 estimate D2E/DX2 ! ! A47 A(12,21,23) 138.0518 estimate D2E/DX2 ! ! A48 A(18,21,22) 109.4712 estimate D2E/DX2 ! ! A49 A(18,21,23) 109.4712 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 121.4173 estimate D2E/DX2 ! ! D3 D(10,1,2,3) -121.4173 estimate D2E/DX2 ! ! D4 D(2,1,4,8) 120.3722 estimate D2E/DX2 ! ! D5 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,4,12) -120.3722 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 2.2928 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -118.0794 estimate D2E/DX2 ! ! D9 D(5,1,4,12) 121.5484 estimate D2E/DX2 ! ! D10 D(10,1,4,8) -121.5484 estimate D2E/DX2 ! ! D11 D(10,1,4,9) 118.0794 estimate D2E/DX2 ! ! D12 D(10,1,4,12) -2.2928 estimate D2E/DX2 ! ! D13 D(2,1,10,11) -58.0697 estimate D2E/DX2 ! ! D14 D(2,1,10,14) -178.0697 estimate D2E/DX2 ! ! D15 D(2,1,10,18) 61.9303 estimate D2E/DX2 ! ! D16 D(4,1,10,11) -177.4123 estimate D2E/DX2 ! ! D17 D(4,1,10,14) 62.5876 estimate D2E/DX2 ! ! D18 D(4,1,10,18) -57.4123 estimate D2E/DX2 ! ! D19 D(5,1,10,11) 57.2784 estimate D2E/DX2 ! ! D20 D(5,1,10,14) -62.7216 estimate D2E/DX2 ! ! D21 D(5,1,10,18) 177.2784 estimate D2E/DX2 ! ! D22 D(1,2,3,6) 121.3939 estimate D2E/DX2 ! ! D23 D(1,2,3,7) -121.3939 estimate D2E/DX2 ! ! D24 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D25 D(2,3,9,4) 0.0 estimate D2E/DX2 ! ! D26 D(6,3,9,4) -118.0675 estimate D2E/DX2 ! ! D27 D(7,3,9,4) 118.0675 estimate D2E/DX2 ! ! D28 D(1,4,9,3) 0.0 estimate D2E/DX2 ! ! D29 D(8,4,9,3) -120.1512 estimate D2E/DX2 ! ! D30 D(12,4,9,3) 120.1512 estimate D2E/DX2 ! ! D31 D(1,4,12,13) -179.0454 estimate D2E/DX2 ! ! D32 D(1,4,12,16) -59.0454 estimate D2E/DX2 ! ! D33 D(1,4,12,21) 57.7744 estimate D2E/DX2 ! ! D34 D(8,4,12,13) -57.941 estimate D2E/DX2 ! ! D35 D(8,4,12,16) 62.0591 estimate D2E/DX2 ! ! D36 D(8,4,12,21) 178.8789 estimate D2E/DX2 ! ! D37 D(9,4,12,13) 63.7837 estimate D2E/DX2 ! ! D38 D(9,4,12,16) -176.2162 estimate D2E/DX2 ! ! D39 D(9,4,12,21) -59.3964 estimate D2E/DX2 ! ! D40 D(1,10,14,15) 125.9425 estimate D2E/DX2 ! ! D41 D(1,10,14,16) -57.4112 estimate D2E/DX2 ! ! D42 D(11,10,14,15) 5.9425 estimate D2E/DX2 ! ! D43 D(11,10,14,16) -177.4112 estimate D2E/DX2 ! ! D44 D(18,10,14,15) -114.0575 estimate D2E/DX2 ! ! D45 D(18,10,14,16) 62.5888 estimate D2E/DX2 ! ! D46 D(1,10,18,19) 130.7612 estimate D2E/DX2 ! ! D47 D(1,10,18,20) -109.2388 estimate D2E/DX2 ! ! D48 D(1,10,18,21) 57.7116 estimate D2E/DX2 ! ! D49 D(11,10,18,19) -109.2388 estimate D2E/DX2 ! ! D50 D(11,10,18,20) 10.7612 estimate D2E/DX2 ! ! D51 D(11,10,18,21) 177.7116 estimate D2E/DX2 ! ! D52 D(14,10,18,19) 10.7612 estimate D2E/DX2 ! ! D53 D(14,10,18,20) 130.7612 estimate D2E/DX2 ! ! D54 D(14,10,18,21) -62.2884 estimate D2E/DX2 ! ! D55 D(4,12,16,14) 59.7458 estimate D2E/DX2 ! ! D56 D(4,12,16,17) -117.1125 estimate D2E/DX2 ! ! D57 D(13,12,16,14) 179.7458 estimate D2E/DX2 ! ! D58 D(13,12,16,17) 2.8875 estimate D2E/DX2 ! ! D59 D(21,12,16,14) -56.9268 estimate D2E/DX2 ! ! D60 D(21,12,16,17) 126.2149 estimate D2E/DX2 ! ! D61 D(4,12,21,18) -56.8129 estimate D2E/DX2 ! ! D62 D(4,12,21,22) -155.8623 estimate D2E/DX2 ! ! D63 D(4,12,21,23) 122.434 estimate D2E/DX2 ! ! D64 D(13,12,21,18) -177.7689 estimate D2E/DX2 ! ! D65 D(13,12,21,22) 83.1817 estimate D2E/DX2 ! ! D66 D(13,12,21,23) 1.478 estimate D2E/DX2 ! ! D67 D(16,12,21,18) 61.1146 estimate D2E/DX2 ! ! D68 D(16,12,21,22) -37.9348 estimate D2E/DX2 ! ! D69 D(16,12,21,23) -119.6385 estimate D2E/DX2 ! ! D70 D(10,14,16,12) -1.7105 estimate D2E/DX2 ! ! D71 D(10,14,16,17) 173.5053 estimate D2E/DX2 ! ! D72 D(15,14,16,12) 172.9742 estimate D2E/DX2 ! ! D73 D(15,14,16,17) -11.81 estimate D2E/DX2 ! ! D74 D(10,18,21,12) -0.96 estimate D2E/DX2 ! ! D75 D(10,18,21,22) 59.574 estimate D2E/DX2 ! ! D76 D(10,18,21,23) 179.574 estimate D2E/DX2 ! ! D77 D(19,18,21,12) -104.8909 estimate D2E/DX2 ! ! D78 D(19,18,21,22) -44.3569 estimate D2E/DX2 ! ! D79 D(19,18,21,23) 75.6431 estimate D2E/DX2 ! ! D80 D(20,18,21,12) 160.0404 estimate D2E/DX2 ! ! D81 D(20,18,21,22) -139.4256 estimate D2E/DX2 ! ! D82 D(20,18,21,23) -19.4256 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.195584 1.372240 0.000000 2 8 0 -2.765213 1.372240 0.000000 3 6 0 -2.263222 2.711630 0.000000 4 6 0 -4.691128 2.814439 -0.000001 5 1 0 -4.519745 0.813261 -0.915132 6 1 0 -1.626383 2.819129 0.915360 7 1 0 -1.626383 2.819129 -0.915360 8 1 0 -5.319407 3.016392 -0.901905 9 8 0 -3.439777 3.681797 -0.000001 10 6 0 -4.641198 0.603829 1.258003 11 1 0 -4.233682 -0.385259 1.234820 12 6 0 -5.556894 3.092731 1.242819 13 1 0 -5.907177 4.103373 1.214456 14 6 0 -6.178760 0.524831 1.293512 15 1 0 -6.481241 -0.496860 1.391260 16 6 0 -6.760699 2.132368 1.255355 17 1 0 -7.667313 2.695905 1.182031 18 6 0 -4.135766 1.337962 2.513864 19 1 0 -4.942673 1.456924 3.206432 20 1 0 -3.354818 0.766804 2.970808 21 6 0 -4.678036 2.779331 2.513920 22 1 0 -5.747816 2.757933 2.510343 23 1 0 -4.334430 3.289641 3.389374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 1.524960 2.406052 2.430082 0.000000 5 H 1.120270 2.056285 3.087583 2.207159 0.000000 6 H 3.087421 2.056284 1.120270 3.198526 3.968092 7 H 3.087421 2.056284 1.120270 3.198526 3.520660 8 H 2.186240 3.168687 3.201028 1.117564 2.343805 9 O 2.430082 2.406053 1.524961 1.522560 3.198796 10 C 1.540000 2.385864 3.417626 2.543986 2.186580 11 H 2.148263 2.601919 3.872753 3.460073 2.478018 12 C 2.521479 3.506875 3.540920 1.540000 3.305815 13 H 3.444349 4.336581 4.085372 2.148263 4.157517 14 C 2.514809 3.747477 4.667623 3.021346 2.777343 15 H 3.263949 4.386115 5.479206 4.013080 3.298989 16 C 2.955254 4.256480 4.705185 2.514809 3.387172 17 H 3.898999 5.213432 5.531876 3.204517 4.224882 18 C 2.514810 2.863408 3.422411 2.967815 3.490096 19 H 3.293406 3.876817 4.362906 3.491036 4.192906 20 H 3.146290 3.088671 3.714786 3.847628 4.057061 21 C 2.921038 3.458120 3.486503 2.514201 3.955868 22 H 3.260582 4.137377 4.294923 2.724263 4.125990 23 H 3.896609 4.198420 4.013958 3.441063 4.969464 6 7 8 9 10 6 H 0.000000 7 H 1.830720 0.000000 8 H 4.120654 3.698313 0.000000 9 O 2.206916 2.206915 2.188425 0.000000 10 C 3.756869 4.326681 3.308418 3.535516 0.000000 11 H 4.143448 4.657186 4.161204 4.323888 1.070000 12 C 3.953607 4.492384 2.159182 2.524636 2.652049 13 H 4.479279 4.950818 2.450711 2.782210 3.721748 14 C 5.111844 5.555813 3.430193 4.375116 1.540000 15 H 5.898467 6.315530 4.353320 5.352315 2.148263 16 C 5.191189 5.616480 2.740911 3.873651 2.613183 17 H 6.048069 6.395864 3.155656 4.499027 3.679665 18 C 3.323564 4.500049 3.985676 3.506776 1.540000 19 H 4.254691 5.462834 4.410476 4.182101 2.148263 20 H 3.379999 4.722481 4.890620 4.162945 2.148263 21 C 3.445224 4.590657 3.483593 2.944067 2.512269 22 H 4.419720 5.359608 3.448735 3.533043 2.726376 23 H 3.698061 5.107411 4.411340 3.527330 3.442446 11 12 13 14 15 11 H 0.000000 12 C 3.721205 0.000000 13 H 4.790492 1.070000 0.000000 14 C 2.148263 2.642612 3.589704 0.000000 15 H 2.255759 3.709664 4.639283 1.070000 0.000000 16 C 3.567167 1.540000 2.148263 1.710054 2.647528 17 H 4.613695 2.148263 2.253907 2.634726 3.412373 18 C 2.148263 2.591211 3.531834 2.514809 3.182462 19 H 2.789903 2.628480 3.449917 2.460888 3.078849 20 H 2.261262 3.639371 4.553241 3.293406 3.723753 21 C 3.442118 1.576804 2.225418 2.970580 3.904529 22 H 3.714729 1.324824 1.874814 2.579368 3.519082 23 H 4.261120 2.478082 2.804632 3.929169 4.789451 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 3.017482 4.011186 0.000000 19 H 2.751026 3.613439 1.070000 0.000000 20 H 4.050626 5.051611 1.070000 1.747303 0.000000 21 C 2.517943 3.273633 1.540000 1.516036 2.451514 22 H 1.729815 2.335109 2.148263 1.680898 3.146913 23 H 3.432215 4.041410 2.148263 1.939659 2.738530 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456042 -0.666979 -0.850023 2 8 0 1.662597 -1.137880 -0.243030 3 6 0 2.441718 -0.040870 0.242253 4 6 0 0.421019 0.855324 -0.767158 5 1 0 0.461393 -1.033271 -1.908705 6 1 0 2.580121 -0.203016 1.342051 7 1 0 3.434788 -0.095419 -0.273345 8 1 0 0.365731 1.305496 -1.788549 9 8 0 1.706895 1.260779 -0.059826 10 6 0 -0.711194 -1.318382 -0.085279 11 1 0 -0.619276 -2.383319 -0.133854 12 6 0 -0.815583 1.329573 0.018656 13 1 0 -0.829434 2.399012 0.050416 14 6 0 -2.045722 -0.888729 -0.722485 15 1 0 -2.617819 -1.757758 -0.972275 16 6 0 -2.091902 0.820078 -0.676343 17 1 0 -2.672774 1.653950 -1.011224 18 6 0 -0.676193 -0.866723 1.386584 19 1 0 -1.648572 -0.529669 1.679455 20 1 0 -0.382440 -1.688953 2.005087 21 6 0 -0.750877 0.670177 1.449502 22 1 0 -1.657276 1.002410 0.988024 23 1 0 -0.734227 0.986532 2.471531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9288275 1.1522786 1.0190417 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 665.1094038424 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= 8.80D-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) = -500.253046280 A.U. after 17 cycles NFock= 17 Conv=0.21D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.14975 -19.14744 -10.28008 -10.24137 -10.23785 Alpha occ. eigenvalues -- -10.23649 -10.23040 -10.22164 -10.19178 -10.17803 Alpha occ. eigenvalues -- -10.16866 -1.04825 -0.95896 -0.88081 -0.78274 Alpha occ. eigenvalues -- -0.76139 -0.71555 -0.64027 -0.61722 -0.60739 Alpha occ. eigenvalues -- -0.59825 -0.52688 -0.49979 -0.49254 -0.48166 Alpha occ. eigenvalues -- -0.44838 -0.43702 -0.43214 -0.43153 -0.40853 Alpha occ. eigenvalues -- -0.39345 -0.38011 -0.35850 -0.34715 -0.32914 Alpha occ. eigenvalues -- -0.32151 -0.30338 -0.26337 -0.24373 -0.21885 Alpha occ. eigenvalues -- -0.18032 Alpha virt. eigenvalues -- -0.05962 0.07600 0.07984 0.09444 0.09906 Alpha virt. eigenvalues -- 0.10832 0.12680 0.12899 0.13460 0.14452 Alpha virt. eigenvalues -- 0.15438 0.17314 0.18085 0.18242 0.19135 Alpha virt. eigenvalues -- 0.20415 0.21208 0.22116 0.23400 0.24321 Alpha virt. eigenvalues -- 0.25161 0.28153 0.28580 0.33439 0.35243 Alpha virt. eigenvalues -- 0.37939 0.48667 0.51069 0.52275 0.53562 Alpha virt. eigenvalues -- 0.53924 0.55800 0.56171 0.58515 0.59553 Alpha virt. eigenvalues -- 0.61374 0.62288 0.64166 0.64884 0.65521 Alpha virt. eigenvalues -- 0.67252 0.67875 0.68400 0.74783 0.75567 Alpha virt. eigenvalues -- 0.77476 0.77966 0.80248 0.81884 0.82533 Alpha virt. eigenvalues -- 0.83031 0.83353 0.85615 0.86067 0.87328 Alpha virt. eigenvalues -- 0.88388 0.89823 0.90235 0.91173 0.93156 Alpha virt. eigenvalues -- 0.94974 0.95664 0.96649 0.97565 1.00921 Alpha virt. eigenvalues -- 1.04649 1.06835 1.10399 1.12373 1.14276 Alpha virt. eigenvalues -- 1.20362 1.21540 1.27507 1.29552 1.34038 Alpha virt. eigenvalues -- 1.41627 1.42375 1.45229 1.48251 1.50804 Alpha virt. eigenvalues -- 1.51494 1.57225 1.59287 1.61299 1.66170 Alpha virt. eigenvalues -- 1.68775 1.69948 1.72915 1.73919 1.75981 Alpha virt. eigenvalues -- 1.77266 1.78866 1.80863 1.83024 1.84551 Alpha virt. eigenvalues -- 1.88717 1.89052 1.90303 1.92484 1.96533 Alpha virt. eigenvalues -- 1.97696 2.00642 2.02607 2.03825 2.04053 Alpha virt. eigenvalues -- 2.07123 2.09630 2.11441 2.14925 2.16547 Alpha virt. eigenvalues -- 2.21978 2.23731 2.26889 2.29974 2.30916 Alpha virt. eigenvalues -- 2.34195 2.38492 2.38907 2.43889 2.45553 Alpha virt. eigenvalues -- 2.46706 2.54290 2.55303 2.58804 2.61987 Alpha virt. eigenvalues -- 2.64206 2.66157 2.66950 2.70253 2.72267 Alpha virt. eigenvalues -- 2.74631 2.77572 2.82734 2.86120 2.86848 Alpha virt. eigenvalues -- 2.93286 3.16375 3.93301 4.05189 4.10661 Alpha virt. eigenvalues -- 4.20006 4.28452 4.36867 4.42778 4.52020 Alpha virt. eigenvalues -- 4.55806 4.64473 4.93409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.876819 0.216887 -0.051005 0.333142 0.370424 0.004982 2 O 0.216887 8.283819 0.245127 -0.031933 -0.042915 -0.043242 3 C -0.051005 0.245127 4.675979 -0.041802 0.005131 0.356578 4 C 0.333142 -0.031933 -0.041802 4.946025 -0.041124 0.002535 5 H 0.370424 -0.042915 0.005131 -0.041124 0.636349 -0.000474 6 H 0.004982 -0.043242 0.356578 0.002535 -0.000474 0.634787 7 H -0.000025 -0.041074 0.356078 0.000560 0.000760 -0.068607 8 H -0.039137 0.001880 0.003828 0.348747 -0.007424 -0.000280 9 O -0.028291 -0.034359 0.238043 0.209269 0.002123 -0.030954 10 C 0.355867 -0.057862 0.002555 -0.037037 -0.062569 0.000756 11 H -0.037450 0.000907 -0.000430 0.005506 -0.004098 0.000074 12 C -0.022914 -0.001058 0.001501 0.260962 0.003121 0.000747 13 H 0.004282 -0.000066 -0.000316 -0.020095 -0.000171 0.000037 14 C -0.047498 0.003597 -0.000136 -0.007307 0.003392 -0.000025 15 H 0.003299 -0.000098 0.000002 -0.000020 0.000095 0.000000 16 C -0.012791 0.000457 -0.000083 -0.056021 0.001207 -0.000019 17 H 0.000072 0.000002 0.000001 0.003676 0.000015 0.000000 18 C -0.048479 0.008834 0.000791 -0.022248 0.006399 -0.000414 19 H 0.008356 0.000249 0.000004 -0.000378 -0.000207 -0.000092 20 H -0.001345 0.001240 -0.000082 0.000466 -0.000073 0.000181 21 C -0.029108 -0.000050 0.002373 -0.042506 0.000689 -0.000522 22 H -0.001656 -0.000012 -0.000013 0.038170 0.000108 -0.000033 23 H 0.000374 -0.000041 0.000056 -0.000557 0.000004 0.000025 7 8 9 10 11 12 1 C -0.000025 -0.039137 -0.028291 0.355867 -0.037450 -0.022914 2 O -0.041074 0.001880 -0.034359 -0.057862 0.000907 -0.001058 3 C 0.356078 0.003828 0.238043 0.002555 -0.000430 0.001501 4 C 0.000560 0.348747 0.209269 -0.037037 0.005506 0.260962 5 H 0.000760 -0.007424 0.002123 -0.062569 -0.004098 0.003121 6 H -0.068607 -0.000280 -0.030954 0.000756 0.000074 0.000747 7 H 0.645600 0.000481 -0.030316 -0.000400 -0.000009 -0.000297 8 H 0.000481 0.643872 -0.030754 0.002756 -0.000224 -0.063179 9 O -0.030316 -0.030754 8.263879 0.000154 -0.000067 -0.038714 10 C -0.000400 0.002756 0.000154 5.067258 0.369396 -0.003707 11 H -0.000009 -0.000224 -0.000067 0.369396 0.608025 -0.000014 12 C -0.000297 -0.063179 -0.038714 -0.003707 -0.000014 5.524936 13 H -0.000005 -0.005061 -0.000342 0.000545 0.000007 0.366513 14 C 0.000013 0.000631 0.000266 0.343098 -0.035835 -0.044053 15 H 0.000000 0.000030 0.000001 -0.046113 -0.006988 0.002060 16 C 0.000010 0.009549 0.002457 -0.048070 0.004221 0.373544 17 H 0.000000 -0.000107 -0.000058 0.001748 -0.000047 -0.053137 18 C 0.000163 0.000407 0.000026 0.349662 -0.038413 0.000756 19 H 0.000000 0.000051 0.000061 -0.039308 0.000483 0.017464 20 H 0.000003 -0.000005 -0.000081 -0.032097 -0.006777 0.000948 21 C 0.000126 0.006009 0.006919 -0.033342 0.005650 0.190476 22 H 0.000000 -0.001918 0.000548 0.007386 -0.000219 -0.279791 23 H -0.000002 -0.000024 0.000024 0.003933 -0.000152 -0.006977 13 14 15 16 17 18 1 C 0.004282 -0.047498 0.003299 -0.012791 0.000072 -0.048479 2 O -0.000066 0.003597 -0.000098 0.000457 0.000002 0.008834 3 C -0.000316 -0.000136 0.000002 -0.000083 0.000001 0.000791 4 C -0.020095 -0.007307 -0.000020 -0.056021 0.003676 -0.022248 5 H -0.000171 0.003392 0.000095 0.001207 0.000015 0.006399 6 H 0.000037 -0.000025 0.000000 -0.000019 0.000000 -0.000414 7 H -0.000005 0.000013 0.000000 0.000010 0.000000 0.000163 8 H -0.005061 0.000631 0.000030 0.009549 -0.000107 0.000407 9 O -0.000342 0.000266 0.000001 0.002457 -0.000058 0.000026 10 C 0.000545 0.343098 -0.046113 -0.048070 0.001748 0.349662 11 H 0.000007 -0.035835 -0.006988 0.004221 -0.000047 -0.038413 12 C 0.366513 -0.044053 0.002060 0.373544 -0.053137 0.000756 13 H 0.557190 0.003722 -0.000047 -0.043256 -0.006086 0.003228 14 C 0.003722 5.143683 0.349198 0.486274 -0.017875 -0.026978 15 H -0.000047 0.349198 0.548694 -0.019936 -0.000639 0.005323 16 C -0.043256 0.486274 -0.019936 5.316395 0.353496 -0.015357 17 H -0.006086 -0.017875 -0.000639 0.353496 0.543245 -0.000111 18 C 0.003228 -0.026978 0.005323 -0.015357 -0.000111 5.192578 19 H -0.000561 0.003664 0.001780 0.006618 -0.000274 0.368078 20 H -0.000032 0.004502 -0.000536 0.000226 0.000010 0.376100 21 C -0.033613 -0.032044 -0.000669 -0.095694 0.005795 0.262870 22 H 0.003174 0.005042 -0.000866 -0.026024 0.008080 -0.093313 23 H -0.002862 0.000927 0.000027 0.003223 -0.000229 -0.037467 19 20 21 22 23 1 C 0.008356 -0.001345 -0.029108 -0.001656 0.000374 2 O 0.000249 0.001240 -0.000050 -0.000012 -0.000041 3 C 0.000004 -0.000082 0.002373 -0.000013 0.000056 4 C -0.000378 0.000466 -0.042506 0.038170 -0.000557 5 H -0.000207 -0.000073 0.000689 0.000108 0.000004 6 H -0.000092 0.000181 -0.000522 -0.000033 0.000025 7 H 0.000000 0.000003 0.000126 0.000000 -0.000002 8 H 0.000051 -0.000005 0.006009 -0.001918 -0.000024 9 O 0.000061 -0.000081 0.006919 0.000548 0.000024 10 C -0.039308 -0.032097 -0.033342 0.007386 0.003933 11 H 0.000483 -0.006777 0.005650 -0.000219 -0.000152 12 C 0.017464 0.000948 0.190476 -0.279791 -0.006977 13 H -0.000561 -0.000032 -0.033613 0.003174 -0.002862 14 C 0.003664 0.004502 -0.032044 0.005042 0.000927 15 H 0.001780 -0.000536 -0.000669 -0.000866 0.000027 16 C 0.006618 0.000226 -0.095694 -0.026024 0.003223 17 H -0.000274 0.000010 0.005795 0.008080 -0.000229 18 C 0.368078 0.376100 0.262870 -0.093313 -0.037467 19 H 0.636684 -0.029267 -0.135334 -0.053130 0.006064 20 H -0.029267 0.537790 -0.015859 0.003718 -0.002437 21 C -0.135334 -0.015859 5.540798 0.386110 0.362054 22 H -0.053130 0.003718 0.386110 0.812407 -0.027285 23 H 0.006064 -0.002437 0.362054 -0.027285 0.540163 Mulliken charges: 1 1 C 0.145197 2 O -0.510291 3 C 0.205821 4 C 0.151971 5 H 0.129237 6 H 0.143958 7 H 0.136937 8 H 0.129871 9 O -0.529834 10 C -0.144611 11 H 0.136454 12 C -0.229185 13 H 0.173817 14 C -0.136257 15 H 0.165405 16 C -0.240426 17 H 0.162424 18 C -0.292434 19 H 0.208995 20 H 0.163405 21 C -0.351128 22 H 0.219518 23 H 0.161158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274434 2 O -0.510291 3 C 0.486715 4 C 0.281843 9 O -0.529834 10 C -0.008157 12 C -0.055368 14 C 0.029148 16 C -0.078003 18 C 0.079965 21 C 0.029548 Electronic spatial extent (au): = 1371.9843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7459 Y= -0.3648 Z= -0.1283 Tot= 1.7882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.6564 YY= -64.2584 ZZ= -64.0720 XY= -1.7919 XZ= 1.1666 YZ= -0.8666 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9941 YY= 0.4039 ZZ= 0.5902 XY= -1.7919 XZ= 1.1666 YZ= -0.8666 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.9586 YYY= -1.5700 ZZZ= 5.2716 XYY= -15.6458 XXY= -2.2230 XXZ= 0.6536 XZZ= 7.5209 YZZ= -1.0891 YYZ= -3.3066 XYZ= -1.9912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -924.9975 YYYY= -461.7001 ZZZZ= -359.4887 XXXY= -5.3453 XXXZ= 17.4594 YYYX= -3.8987 YYYZ= -4.5563 ZZZX= -11.4376 ZZZY= 0.6548 XXYY= -239.5468 XXZZ= -223.2274 YYZZ= -137.6559 XXYZ= 0.4934 YYXZ= 9.8494 ZZXY= -1.9933 N-N= 6.651094038424D+02 E-N=-2.494480056355D+03 KE= 4.954492601290D+02 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 0.008295716 -0.025121615 -0.008567410 2 8 -0.000533876 0.022530016 -0.003191551 3 6 -0.019598529 0.002876723 0.000564375 4 6 0.015212141 0.028528976 -0.020951815 5 1 0.001603796 0.008734818 0.010812813 6 1 -0.012485162 0.008227732 -0.010684936 7 1 -0.011805015 0.008451406 0.009733817 8 1 0.015890035 0.002606563 0.004280794 9 8 0.004311814 -0.057131974 -0.002155610 10 6 -0.029628858 0.017731050 -0.003229289 11 1 0.006191168 -0.015308493 -0.003139055 12 6 0.063650124 0.006264159 -0.077414235 13 1 -0.002370236 0.015792376 0.004178975 14 6 -0.002454511 0.146796669 -0.008316916 15 1 -0.033657101 -0.001318275 0.003092888 16 6 0.067146380 -0.125395888 -0.005663371 17 1 -0.024240352 -0.019000700 0.001298473 18 6 -0.050195705 -0.009457559 -0.011240294 19 1 -0.011593096 -0.070584169 0.035113281 20 1 0.024845483 0.021240713 0.006656151 21 6 0.019342267 0.030391564 -0.029148142 22 1 -0.032695744 -0.029864378 0.114998709 23 1 0.004769260 0.033010287 -0.007027650 ------------------------------------------------------------------- Cartesian Forces: Max 0.146796669 RMS 0.036532640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126545406 RMS 0.020025726 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00242 0.00289 0.00467 0.00824 Eigenvalues --- 0.00871 0.01185 0.01594 0.02658 0.03179 Eigenvalues --- 0.03798 0.03900 0.04329 0.04610 0.04881 Eigenvalues --- 0.05027 0.05111 0.05512 0.06102 0.06410 Eigenvalues --- 0.06547 0.06717 0.07254 0.08256 0.08562 Eigenvalues --- 0.09294 0.09430 0.10025 0.10239 0.11917 Eigenvalues --- 0.12093 0.14374 0.15653 0.15926 0.15998 Eigenvalues --- 0.16174 0.17636 0.18362 0.21552 0.23805 Eigenvalues --- 0.24571 0.25200 0.26485 0.26689 0.27805 Eigenvalues --- 0.28158 0.28518 0.29430 0.29662 0.31536 Eigenvalues --- 0.31536 0.31536 0.31812 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39125 0.39789 RFO step: Lambda=-1.91480097D-01 EMin= 2.37010956D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03908759 RMS(Int)= 0.00114372 Iteration 2 RMS(Cart)= 0.00097679 RMS(Int)= 0.00024449 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00024448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.00399 0.00000 -0.00245 -0.00244 2.70057 R2 2.88176 -0.01512 0.00000 -0.01449 -0.01481 2.86694 R3 2.11700 -0.01366 0.00000 -0.01315 -0.01315 2.10386 R4 2.91018 0.00619 0.00000 0.00600 0.00600 2.91618 R5 2.70301 -0.00967 0.00000 -0.00852 -0.00858 2.69443 R6 2.11700 -0.01504 0.00000 -0.01448 -0.01448 2.10252 R7 2.11700 -0.01385 0.00000 -0.01334 -0.01334 2.10367 R8 2.88176 -0.04939 0.00000 -0.05066 -0.05072 2.83103 R9 2.11189 -0.01192 0.00000 -0.01141 -0.01141 2.10048 R10 2.87722 -0.04595 0.00000 -0.04560 -0.04557 2.83165 R11 2.91018 -0.00430 0.00000 -0.00469 -0.00499 2.90519 R12 2.02201 0.01658 0.00000 0.01435 0.01435 2.03635 R13 2.91018 -0.01028 0.00000 -0.01087 -0.01102 2.89915 R14 2.91018 0.01324 0.00000 0.01385 0.01392 2.92409 R15 2.02201 0.01558 0.00000 0.01349 0.01349 2.03549 R16 2.91018 0.01754 0.00000 0.01725 0.01744 2.92762 R17 2.97973 0.04568 0.00000 0.05171 0.05186 3.03159 R18 2.02201 0.01106 0.00000 0.00957 0.00957 2.03158 R19 3.23153 -0.12655 0.00000 -0.17077 -0.17070 3.06084 R20 2.02201 0.01044 0.00000 0.00904 0.00904 2.03105 R21 2.02201 0.02362 0.00000 0.02045 0.02045 2.04245 R22 2.02201 0.00964 0.00000 0.00834 0.00834 2.03035 R23 2.91018 0.02958 0.00000 0.03298 0.03332 2.94350 R24 2.02201 0.03290 0.00000 0.02848 0.02848 2.05048 R25 2.02201 0.01152 0.00000 0.00998 0.00998 2.03198 A1 1.90176 -0.01203 0.00000 -0.01442 -0.01452 1.88724 A2 1.86435 0.00333 0.00000 0.00486 0.00478 1.86913 A3 1.86435 0.01132 0.00000 0.01527 0.01528 1.87963 A4 1.95828 -0.00210 0.00000 -0.00489 -0.00484 1.95344 A5 1.95828 0.00309 0.00000 0.00193 0.00205 1.96033 A6 1.91198 -0.00300 0.00000 -0.00171 -0.00181 1.91017 A7 1.92938 -0.00702 0.00000 -0.00563 -0.00564 1.92375 A8 1.86435 0.00725 0.00000 0.01256 0.01255 1.87690 A9 1.86435 0.00822 0.00000 0.01374 0.01375 1.87810 A10 1.90176 0.00411 0.00000 0.00361 0.00354 1.90530 A11 1.91269 0.00308 0.00000 0.00425 0.00399 1.91668 A12 1.95794 -0.00986 0.00000 -0.01520 -0.01525 1.94269 A13 1.95794 -0.01095 0.00000 -0.01605 -0.01611 1.94183 A14 1.93220 -0.00079 0.00000 0.00019 0.00027 1.93247 A15 1.84594 0.00734 0.00000 0.00885 0.00899 1.85493 A16 1.93220 -0.01192 0.00000 -0.01658 -0.01673 1.91547 A17 1.93810 -0.00595 0.00000 -0.00947 -0.00954 1.92856 A18 1.87820 0.00781 0.00000 0.01223 0.01233 1.89053 A19 1.93810 0.00308 0.00000 0.00416 0.00413 1.94223 A20 1.84594 0.00760 0.00000 0.00760 0.00761 1.85355 A21 1.91063 -0.01058 0.00000 -0.01953 -0.01964 1.89099 A22 1.91063 -0.01388 0.00000 -0.01396 -0.01393 1.89671 A23 1.91063 0.02117 0.00000 0.02457 0.02471 1.93534 A24 1.91063 0.01646 0.00000 0.02416 0.02419 1.93482 A25 1.91063 -0.01061 0.00000 -0.01115 -0.01097 1.89966 A26 1.91063 -0.00257 0.00000 -0.00408 -0.00410 1.90654 A27 1.91063 -0.00809 0.00000 -0.01051 -0.01059 1.90004 A28 1.91063 -0.01586 0.00000 -0.01676 -0.01638 1.89425 A29 1.87685 0.03336 0.00000 0.03899 0.03924 1.91609 A30 1.91063 0.01570 0.00000 0.01887 0.01873 1.92936 A31 1.97313 -0.01268 0.00000 -0.01462 -0.01451 1.95861 A32 1.88092 -0.01282 0.00000 -0.01635 -0.01653 1.86440 A33 1.91063 0.02530 0.00000 0.03560 0.03576 1.94639 A34 1.86610 0.01217 0.00000 0.01719 0.01691 1.88301 A35 2.50385 -0.03722 0.00000 -0.05236 -0.05225 2.45160 A36 1.89694 0.01872 0.00000 0.02414 0.02423 1.92117 A37 1.91063 0.01956 0.00000 0.02826 0.02823 1.93886 A38 2.47344 -0.03843 0.00000 -0.05241 -0.05246 2.42098 A39 1.91063 -0.00394 0.00000 -0.00684 -0.00673 1.90390 A40 1.91063 0.01766 0.00000 0.02391 0.02312 1.93375 A41 1.90778 -0.00362 0.00000 -0.00775 -0.00787 1.89991 A42 1.91063 -0.02060 0.00000 -0.03360 -0.03267 1.87797 A43 1.19219 0.03430 0.00000 0.06765 0.06786 1.26005 A44 2.42888 -0.01901 0.00000 -0.02737 -0.02740 2.40148 A45 1.96304 -0.02916 0.00000 -0.03283 -0.03243 1.93060 A46 0.98126 0.06801 0.00000 0.12650 0.12708 1.10834 A47 2.40946 -0.00404 0.00000 -0.00668 -0.00718 2.40228 A48 1.91063 -0.03771 0.00000 -0.05864 -0.05854 1.85210 A49 1.91063 0.03307 0.00000 0.03916 0.03872 1.94936 A50 1.91063 -0.03662 0.00000 -0.06210 -0.06174 1.84889 D1 0.00000 0.00279 0.00000 0.00384 0.00380 0.00380 D2 2.11913 -0.00455 0.00000 -0.00731 -0.00733 2.11180 D3 -2.11913 -0.00078 0.00000 0.00068 0.00070 -2.11843 D4 2.10089 -0.00642 0.00000 -0.01069 -0.01065 2.09024 D5 0.00000 -0.00327 0.00000 -0.00475 -0.00475 -0.00475 D6 -2.10089 -0.00486 0.00000 -0.00599 -0.00587 -2.10676 D7 0.04002 -0.00150 0.00000 -0.00443 -0.00442 0.03560 D8 -2.06087 0.00165 0.00000 0.00151 0.00148 -2.05940 D9 2.12142 0.00006 0.00000 0.00027 0.00036 2.12178 D10 -2.12142 0.00171 0.00000 0.00009 0.00010 -2.12132 D11 2.06087 0.00486 0.00000 0.00603 0.00599 2.06687 D12 -0.04002 0.00327 0.00000 0.00479 0.00488 -0.03514 D13 -1.01351 -0.00466 0.00000 -0.00786 -0.00766 -1.02117 D14 -3.10790 -0.00984 0.00000 -0.01694 -0.01694 -3.12484 D15 1.08089 -0.01116 0.00000 -0.01843 -0.01833 1.06256 D16 -3.09643 0.00106 0.00000 -0.00107 -0.00083 -3.09726 D17 1.09236 -0.00413 0.00000 -0.01015 -0.01011 1.08225 D18 -1.00203 -0.00544 0.00000 -0.01164 -0.01150 -1.01353 D19 0.99970 0.00380 0.00000 0.00518 0.00533 1.00502 D20 -1.09470 -0.00138 0.00000 -0.00390 -0.00395 -1.09865 D21 3.09409 -0.00270 0.00000 -0.00539 -0.00534 3.08875 D22 2.11872 -0.00639 0.00000 -0.01012 -0.01022 2.10850 D23 -2.11872 0.00483 0.00000 0.00782 0.00790 -2.11082 D24 0.00000 -0.00115 0.00000 -0.00131 -0.00132 -0.00132 D25 0.00000 -0.00094 0.00000 -0.00170 -0.00172 -0.00172 D26 -2.06067 -0.00659 0.00000 -0.01036 -0.01023 -2.07089 D27 2.06067 0.00525 0.00000 0.00791 0.00775 2.06842 D28 0.00000 0.00249 0.00000 0.00383 0.00387 0.00387 D29 -2.09703 0.00224 0.00000 0.00342 0.00337 -2.09366 D30 2.09703 -0.00570 0.00000 -0.00847 -0.00854 2.08849 D31 -3.12493 0.00467 0.00000 0.00552 0.00553 -3.11940 D32 -1.03054 0.00922 0.00000 0.01193 0.01210 -1.01844 D33 1.00835 0.00410 0.00000 0.00528 0.00513 1.01349 D34 -1.01126 0.00151 0.00000 0.00357 0.00352 -1.00774 D35 1.08313 0.00607 0.00000 0.00998 0.01009 1.09323 D36 3.12203 0.00095 0.00000 0.00332 0.00313 3.12515 D37 1.11324 0.00112 0.00000 0.00236 0.00235 1.11558 D38 -3.07555 0.00568 0.00000 0.00877 0.00891 -3.06664 D39 -1.03666 0.00056 0.00000 0.00211 0.00195 -1.03471 D40 2.19811 -0.00166 0.00000 -0.00060 -0.00098 2.19713 D41 -1.00201 -0.00077 0.00000 0.00161 0.00159 -1.00042 D42 0.10372 0.00972 0.00000 0.01708 0.01706 0.12077 D43 -3.09641 0.01061 0.00000 0.01928 0.01963 -3.07678 D44 -1.99068 0.01420 0.00000 0.01844 0.01820 -1.97248 D45 1.09238 0.01509 0.00000 0.02064 0.02078 1.11316 D46 2.28221 0.03385 0.00000 0.07413 0.07438 2.35659 D47 -1.90658 0.01702 0.00000 0.04344 0.04421 -1.86236 D48 1.00726 -0.00163 0.00000 0.00408 0.00417 1.01143 D49 -1.90658 0.02737 0.00000 0.05843 0.05850 -1.84808 D50 0.18782 0.01053 0.00000 0.02774 0.02833 0.21615 D51 3.10165 -0.00811 0.00000 -0.01162 -0.01170 3.08995 D52 0.18782 0.03946 0.00000 0.07869 0.07886 0.26667 D53 2.28221 0.02263 0.00000 0.04799 0.04869 2.33091 D54 -1.08714 0.00398 0.00000 0.00864 0.00865 -1.07848 D55 1.04276 0.00884 0.00000 0.01256 0.01288 1.05565 D56 -2.04400 0.01247 0.00000 0.01502 0.01516 -2.02884 D57 3.13716 -0.00116 0.00000 0.00097 0.00116 3.13831 D58 0.05040 0.00247 0.00000 0.00343 0.00343 0.05383 D59 -0.99356 -0.01517 0.00000 -0.01569 -0.01576 -1.00932 D60 2.20287 -0.01154 0.00000 -0.01323 -0.01348 2.18938 D61 -0.99157 0.00276 0.00000 0.00225 0.00189 -0.98969 D62 -2.72031 0.01056 0.00000 0.01556 0.01545 -2.70486 D63 2.13688 -0.01312 0.00000 -0.03813 -0.03777 2.09910 D64 -3.10265 -0.00208 0.00000 -0.00219 -0.00248 -3.10513 D65 1.45179 0.00572 0.00000 0.01112 0.01108 1.46288 D66 0.02580 -0.01796 0.00000 -0.04257 -0.04214 -0.01634 D67 1.06665 -0.00496 0.00000 -0.00539 -0.00570 1.06095 D68 -0.66209 0.00285 0.00000 0.00791 0.00786 -0.65423 D69 -2.08809 -0.02084 0.00000 -0.04578 -0.04536 -2.13345 D70 -0.02985 0.00021 0.00000 -0.00238 -0.00233 -0.03218 D71 3.02824 -0.00067 0.00000 0.00026 0.00038 3.02862 D72 3.01897 0.00713 0.00000 0.00886 0.00861 3.02758 D73 -0.20612 0.00625 0.00000 0.01150 0.01131 -0.19481 D74 -0.01675 -0.00685 0.00000 -0.01065 -0.01049 -0.02724 D75 1.03976 0.05226 0.00000 0.10617 0.10591 1.14567 D76 3.13416 0.00456 0.00000 0.01818 0.01847 -3.13056 D77 -1.83069 -0.01265 0.00000 -0.02332 -0.02336 -1.85405 D78 -0.77417 0.04646 0.00000 0.09349 0.09304 -0.68114 D79 1.32022 -0.00124 0.00000 0.00551 0.00560 1.32582 D80 2.79323 -0.02483 0.00000 -0.05530 -0.05446 2.73877 D81 -2.43344 0.03428 0.00000 0.06152 0.06193 -2.37150 D82 -0.33904 -0.01342 0.00000 -0.02647 -0.02550 -0.36454 Item Value Threshold Converged? Maximum Force 0.126545 0.000450 NO RMS Force 0.020026 0.000300 NO Maximum Displacement 0.248477 0.001800 NO RMS Displacement 0.039297 0.001200 NO Predicted change in Energy=-8.486018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.191010 1.371758 -0.002303 2 8 0 -2.761955 1.377556 -0.009067 3 6 0 -2.274594 2.717415 -0.024764 4 6 0 -4.669057 2.811486 -0.019953 5 1 0 -4.520267 0.813307 -0.907393 6 1 0 -1.645100 2.855861 0.882136 7 1 0 -1.651078 2.838250 -0.939021 8 1 0 -5.286979 3.009691 -0.922381 9 8 0 -3.436324 3.663305 -0.030646 10 6 0 -4.651015 0.616989 1.262653 11 1 0 -4.241193 -0.379132 1.231096 12 6 0 -5.528182 3.088856 1.224414 13 1 0 -5.878036 4.106877 1.186226 14 6 0 -6.184547 0.576412 1.280002 15 1 0 -6.551350 -0.429372 1.378065 16 6 0 -6.723265 2.103017 1.227417 17 1 0 -7.657203 2.627188 1.137066 18 6 0 -4.145260 1.325154 2.542125 19 1 0 -4.952799 1.379964 3.258398 20 1 0 -3.345994 0.768487 2.995624 21 6 0 -4.676078 2.789527 2.550284 22 1 0 -5.754933 2.718350 2.641832 23 1 0 -4.341124 3.328821 3.418150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429082 0.000000 3 C 2.341783 1.425830 0.000000 4 C 1.517121 2.386066 2.396315 0.000000 5 H 1.113313 2.053540 3.073713 2.191440 0.000000 6 H 3.076760 2.055966 1.112608 3.155954 3.954874 7 H 3.078846 2.057302 1.113212 3.154932 3.511928 8 H 2.174975 3.142253 3.156835 1.111526 2.326409 9 O 2.412787 2.383252 1.498119 1.498446 3.172713 10 C 1.543177 2.400891 3.422953 2.541893 2.182827 11 H 2.142290 2.610000 3.877280 3.453727 2.464330 12 C 2.498257 3.478797 3.504889 1.537361 3.276982 13 H 3.426300 4.311366 4.047456 2.143487 4.132116 14 C 2.500214 3.744017 4.644786 2.997023 2.758739 15 H 3.274247 4.421384 5.491889 4.000080 3.300434 16 C 2.908482 4.212738 4.662201 2.505520 3.327757 17 H 3.858596 5.180604 5.507311 3.209623 4.160571 18 C 2.545266 2.902561 3.467953 3.007954 3.507391 19 H 3.348517 3.933971 4.443052 3.588503 4.226346 20 H 3.172626 3.120935 3.750861 3.875312 4.076085 21 C 2.959909 3.493967 3.521818 2.570341 3.985631 22 H 3.354194 4.216979 4.384461 2.876265 4.213144 23 H 3.943619 4.248179 4.061775 3.492238 5.007018 6 7 8 9 10 6 H 0.000000 7 H 1.821252 0.000000 8 H 4.067337 3.639978 0.000000 9 O 2.166476 2.166325 2.155766 0.000000 10 C 3.767343 4.333704 3.302098 3.525357 0.000000 11 H 4.162530 4.665796 4.149127 4.310580 1.077593 12 C 3.905095 4.446930 2.161753 2.506200 2.623168 13 H 4.424394 4.898292 2.449365 2.763964 3.700100 14 C 5.095171 5.531032 3.402494 4.335831 1.534167 15 H 5.925369 6.329211 4.326412 5.332716 2.172433 16 C 5.145266 5.564270 2.739819 3.849832 2.550244 17 H 6.021850 6.358320 3.163163 4.500324 3.618542 18 C 3.368892 4.541892 4.017959 3.548055 1.547364 19 H 4.331948 5.535909 4.499623 4.281490 2.157824 20 H 3.423011 4.757951 4.913368 4.188847 2.174678 21 C 3.460340 4.618252 3.532857 2.993607 2.525578 22 H 4.472826 5.447799 3.606588 3.662107 2.745267 23 H 3.731435 5.144118 4.453841 3.581165 3.477964 11 12 13 14 15 11 H 0.000000 12 C 3.699098 0.000000 13 H 4.775515 1.077136 0.000000 14 C 2.166121 2.597360 3.544986 0.000000 15 H 2.315373 3.667207 4.589957 1.075064 0.000000 16 C 3.510237 1.549230 2.175215 1.619724 2.542685 17 H 4.551475 2.180253 2.314591 2.528800 3.259379 18 C 2.152346 2.599900 3.546683 2.512421 3.197291 19 H 2.776825 2.718174 3.547678 2.465147 3.060182 20 H 2.287351 3.644618 4.563990 3.322294 3.784927 21 C 3.459737 1.604248 2.245166 2.964283 3.905387 22 H 3.725048 1.482486 2.015428 2.574305 3.484184 23 H 4.306055 2.505827 2.819390 3.942797 4.813633 16 17 18 19 20 16 C 0.000000 17 H 1.074783 0.000000 18 C 2.996605 4.000403 0.000000 19 H 2.789667 3.656422 1.080819 0.000000 20 H 4.038997 5.049310 1.074414 1.739189 0.000000 21 C 2.532242 3.303127 1.557633 1.601520 2.460092 22 H 1.821228 2.427192 2.131193 1.677752 3.119315 23 H 3.460709 4.085587 2.195556 2.048832 2.779230 21 22 23 21 C 0.000000 22 H 1.085070 0.000000 23 H 1.075279 1.724588 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461607 -0.660513 -0.849542 2 8 0 1.657306 -1.145913 -0.235564 3 6 0 2.434608 -0.057424 0.258383 4 6 0 0.462453 0.853539 -0.753091 5 1 0 0.471550 -1.009705 -1.906629 6 1 0 2.560007 -0.204968 1.354011 7 1 0 3.427282 -0.097291 -0.243862 8 1 0 0.435905 1.312131 -1.765256 9 8 0 1.726038 1.228323 -0.040189 10 6 0 -0.735736 -1.294150 -0.110443 11 1 0 -0.649352 -2.365942 -0.181195 12 6 0 -0.777469 1.325248 0.023802 13 1 0 -0.774350 2.401614 0.064416 14 6 0 -2.033034 -0.806120 -0.768099 15 1 0 -2.658877 -1.628665 -1.063907 16 6 0 -2.042347 0.812507 -0.709201 17 1 0 -2.634860 1.630602 -1.076361 18 6 0 -0.738266 -0.890510 1.383345 19 1 0 -1.741278 -0.609585 1.671820 20 1 0 -0.441682 -1.717096 2.002345 21 6 0 -0.787136 0.663037 1.484963 22 1 0 -1.749578 0.961121 1.082187 23 1 0 -0.779604 0.994822 2.507747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9364458 1.1451894 1.0276139 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 665.6319192749 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= 8.10D-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= 0.999930 -0.006531 0.007709 0.006184 Ang= -1.36 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) = -500.338428964 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0099 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 0.010681240 -0.023402416 -0.005203973 2 8 0.000476853 0.017883804 -0.002598974 3 6 -0.017284900 0.004567767 0.000335380 4 6 0.010907221 0.026748051 -0.012677663 5 1 0.001046241 0.005638978 0.008321692 6 1 -0.008615670 0.006013878 -0.007424516 7 1 -0.008143184 0.006101861 0.006701465 8 1 0.012094924 0.002975053 0.003201297 9 8 0.003973780 -0.047833533 -0.001010147 10 6 -0.020134310 0.009632656 0.000323947 11 1 0.002228638 -0.011231222 -0.002220336 12 6 0.050396641 0.005670252 -0.047982892 13 1 -0.003268796 0.010253014 0.004460522 14 6 -0.008501494 0.138579190 -0.008398860 15 1 -0.027808138 0.002947003 0.000482769 16 6 0.065292929 -0.116753926 -0.004007446 17 1 -0.017934151 -0.017739416 0.001966340 18 6 -0.054997933 0.001193664 -0.000659999 19 1 -0.000673226 -0.066034045 0.023132288 20 1 0.023675136 0.021121653 0.002194487 21 6 -0.014687118 0.012404851 -0.034922873 22 1 -0.008754565 -0.018040169 0.087021712 23 1 0.010029881 0.029303051 -0.011034218 ------------------------------------------------------------------- Cartesian Forces: Max 0.138579190 RMS 0.031650401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118985507 RMS 0.016531935 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.54D-02 DEPred=-8.49D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D-01 1.1569D+00 Trust test= 1.01D+00 RLast= 3.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07135376 RMS(Int)= 0.01203207 Iteration 2 RMS(Cart)= 0.01399795 RMS(Int)= 0.00147639 Iteration 3 RMS(Cart)= 0.00010476 RMS(Int)= 0.00147411 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00147411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70057 -0.00204 -0.00487 0.00000 -0.00478 2.69579 R2 2.86694 -0.01127 -0.02963 0.00000 -0.03139 2.83555 R3 2.10386 -0.00990 -0.02629 0.00000 -0.02629 2.07756 R4 2.91618 0.00239 0.01201 0.00000 0.01217 2.92835 R5 2.69443 -0.00692 -0.01716 0.00000 -0.01749 2.67693 R6 2.10252 -0.01018 -0.02896 0.00000 -0.02896 2.07357 R7 2.10367 -0.00940 -0.02667 0.00000 -0.02667 2.07699 R8 2.83103 -0.03900 -0.10145 0.00000 -0.10176 2.72928 R9 2.10048 -0.00879 -0.02282 0.00000 -0.02282 2.07766 R10 2.83165 -0.03666 -0.09114 0.00000 -0.09100 2.74066 R11 2.90519 -0.00596 -0.00998 0.00000 -0.01168 2.89351 R12 2.03635 0.01129 0.02870 0.00000 0.02870 2.06505 R13 2.89915 -0.00609 -0.02205 0.00000 -0.02327 2.87589 R14 2.92409 0.00734 0.02783 0.00000 0.02801 2.95211 R15 2.03549 0.01059 0.02697 0.00000 0.02697 2.06246 R16 2.92762 0.00993 0.03488 0.00000 0.03625 2.96387 R17 3.03159 0.01949 0.10372 0.00000 0.10460 3.13619 R18 2.03158 0.00677 0.01914 0.00000 0.01914 2.05071 R19 3.06084 -0.11899 -0.34140 0.00000 -0.34112 2.71972 R20 2.03105 0.00677 0.01808 0.00000 0.01808 2.04912 R21 2.04245 0.01248 0.04089 0.00000 0.04089 2.08334 R22 2.03035 0.00760 0.01668 0.00000 0.01668 2.04703 R23 2.94350 0.02006 0.06664 0.00000 0.06864 3.01214 R24 2.05048 0.01723 0.05695 0.00000 0.05695 2.10744 R25 2.03198 0.00892 0.01995 0.00000 0.01995 2.05193 A1 1.88724 -0.00897 -0.02904 0.00000 -0.02966 1.85758 A2 1.86913 0.00245 0.00955 0.00000 0.00904 1.87817 A3 1.87963 0.01006 0.03055 0.00000 0.03071 1.91034 A4 1.95344 -0.00132 -0.00968 0.00000 -0.00935 1.94410 A5 1.96033 0.00067 0.00410 0.00000 0.00476 1.96509 A6 1.91017 -0.00238 -0.00361 0.00000 -0.00426 1.90592 A7 1.92375 -0.00611 -0.01128 0.00000 -0.01135 1.91239 A8 1.87690 0.00550 0.02509 0.00000 0.02497 1.90187 A9 1.87810 0.00616 0.02750 0.00000 0.02745 1.90556 A10 1.90530 0.00273 0.00708 0.00000 0.00670 1.91200 A11 1.91668 0.00181 0.00799 0.00000 0.00646 1.92314 A12 1.94269 -0.00739 -0.03051 0.00000 -0.03079 1.91190 A13 1.94183 -0.00785 -0.03222 0.00000 -0.03253 1.90930 A14 1.93247 -0.00028 0.00054 0.00000 0.00094 1.93341 A15 1.85493 0.00489 0.01799 0.00000 0.01897 1.87390 A16 1.91547 -0.00972 -0.03346 0.00000 -0.03445 1.88102 A17 1.92856 -0.00457 -0.01908 0.00000 -0.01951 1.90905 A18 1.89053 0.00561 0.02466 0.00000 0.02535 1.91587 A19 1.94223 0.00384 0.00825 0.00000 0.00808 1.95031 A20 1.85355 0.00745 0.01523 0.00000 0.01525 1.86880 A21 1.89099 -0.00925 -0.03929 0.00000 -0.03973 1.85126 A22 1.89671 -0.01185 -0.02785 0.00000 -0.02767 1.86904 A23 1.93534 0.01631 0.04941 0.00000 0.04994 1.98528 A24 1.93482 0.01527 0.04837 0.00000 0.04841 1.98323 A25 1.89966 -0.00712 -0.02195 0.00000 -0.02089 1.87877 A26 1.90654 -0.00300 -0.00819 0.00000 -0.00799 1.89855 A27 1.90004 -0.00612 -0.02118 0.00000 -0.02147 1.87857 A28 1.89425 -0.01195 -0.03276 0.00000 -0.03041 1.86384 A29 1.91609 0.02440 0.07847 0.00000 0.07982 1.99591 A30 1.92936 0.01329 0.03746 0.00000 0.03637 1.96573 A31 1.95861 -0.00931 -0.02903 0.00000 -0.02856 1.93006 A32 1.86440 -0.01022 -0.03305 0.00000 -0.03383 1.83057 A33 1.94639 0.02124 0.07152 0.00000 0.07247 2.01886 A34 1.88301 0.01144 0.03382 0.00000 0.03208 1.91509 A35 2.45160 -0.03252 -0.10450 0.00000 -0.10380 2.34781 A36 1.92117 0.01772 0.04846 0.00000 0.04921 1.97038 A37 1.93886 0.01545 0.05646 0.00000 0.05614 1.99500 A38 2.42098 -0.03324 -0.10491 0.00000 -0.10528 2.31570 A39 1.90390 -0.00486 -0.01346 0.00000 -0.01244 1.89146 A40 1.93375 0.01636 0.04624 0.00000 0.04053 1.97428 A41 1.89991 -0.00693 -0.01574 0.00000 -0.01627 1.88363 A42 1.87797 -0.01701 -0.06533 0.00000 -0.05990 1.81806 A43 1.26005 0.03161 0.13572 0.00000 0.13673 1.39678 A44 2.40148 -0.01472 -0.05480 0.00000 -0.05426 2.34722 A45 1.93060 -0.01686 -0.06486 0.00000 -0.06268 1.86793 A46 1.10834 0.05063 0.25416 0.00000 0.25610 1.36444 A47 2.40228 -0.01058 -0.01436 0.00000 -0.01672 2.38556 A48 1.85210 -0.02671 -0.11707 0.00000 -0.11352 1.73857 A49 1.94936 0.02698 0.07744 0.00000 0.07445 2.02380 A50 1.84889 -0.02769 -0.12348 0.00000 -0.11991 1.72898 D1 0.00380 0.00181 0.00760 0.00000 0.00740 0.01120 D2 2.11180 -0.00334 -0.01466 0.00000 -0.01481 2.09699 D3 -2.11843 0.00033 0.00140 0.00000 0.00149 -2.11695 D4 2.09024 -0.00502 -0.02129 0.00000 -0.02102 2.06923 D5 -0.00475 -0.00232 -0.00950 0.00000 -0.00950 -0.01426 D6 -2.10676 -0.00444 -0.01174 0.00000 -0.01100 -2.11776 D7 0.03560 -0.00163 -0.00883 0.00000 -0.00872 0.02688 D8 -2.05940 0.00107 0.00296 0.00000 0.00279 -2.05661 D9 2.12178 -0.00106 0.00072 0.00000 0.00129 2.12307 D10 -2.12132 0.00201 0.00020 0.00000 0.00038 -2.12094 D11 2.06687 0.00471 0.01199 0.00000 0.01189 2.07876 D12 -0.03514 0.00258 0.00975 0.00000 0.01039 -0.02475 D13 -1.02117 -0.00410 -0.01533 0.00000 -0.01412 -1.03529 D14 -3.12484 -0.01016 -0.03388 0.00000 -0.03391 3.12444 D15 1.06256 -0.00889 -0.03666 0.00000 -0.03620 1.02636 D16 -3.09726 0.00006 -0.00167 0.00000 -0.00027 -3.09753 D17 1.08225 -0.00600 -0.02022 0.00000 -0.02005 1.06220 D18 -1.01353 -0.00473 -0.02300 0.00000 -0.02235 -1.03588 D19 1.00502 0.00308 0.01065 0.00000 0.01161 1.01664 D20 -1.09865 -0.00298 -0.00790 0.00000 -0.00817 -1.10682 D21 3.08875 -0.00171 -0.01068 0.00000 -0.01047 3.07829 D22 2.10850 -0.00467 -0.02045 0.00000 -0.02106 2.08744 D23 -2.11082 0.00362 0.01581 0.00000 0.01634 -2.09448 D24 -0.00132 -0.00061 -0.00264 0.00000 -0.00267 -0.00398 D25 -0.00172 -0.00088 -0.00344 0.00000 -0.00351 -0.00523 D26 -2.07089 -0.00491 -0.02045 0.00000 -0.01961 -2.09050 D27 2.06842 0.00366 0.01550 0.00000 0.01456 2.08297 D28 0.00387 0.00194 0.00775 0.00000 0.00803 0.01190 D29 -2.09366 0.00187 0.00675 0.00000 0.00654 -2.08712 D30 2.08849 -0.00468 -0.01708 0.00000 -0.01754 2.07095 D31 -3.11940 0.00371 0.01106 0.00000 0.01132 -3.10808 D32 -1.01844 0.00911 0.02420 0.00000 0.02521 -0.99323 D33 1.01349 0.00357 0.01027 0.00000 0.00980 1.02329 D34 -1.00774 0.00099 0.00705 0.00000 0.00687 -1.00086 D35 1.09323 0.00638 0.02019 0.00000 0.02076 1.11399 D36 3.12515 0.00084 0.00626 0.00000 0.00536 3.13051 D37 1.11558 0.00143 0.00469 0.00000 0.00474 1.12032 D38 -3.06664 0.00682 0.01783 0.00000 0.01862 -3.04802 D39 -1.03471 0.00129 0.00390 0.00000 0.00322 -1.03149 D40 2.19713 -0.00187 -0.00196 0.00000 -0.00397 2.19316 D41 -1.00042 -0.00131 0.00319 0.00000 0.00304 -0.99739 D42 0.12077 0.00773 0.03411 0.00000 0.03417 0.15494 D43 -3.07678 0.00828 0.03926 0.00000 0.04117 -3.03561 D44 -1.97248 0.00897 0.03641 0.00000 0.03505 -1.93743 D45 1.11316 0.00952 0.04155 0.00000 0.04205 1.15521 D46 2.35659 0.03096 0.14875 0.00000 0.15021 2.50680 D47 -1.86236 0.01689 0.08842 0.00000 0.09266 -1.76971 D48 1.01143 -0.00033 0.00835 0.00000 0.00899 1.02042 D49 -1.84808 0.02497 0.11700 0.00000 0.11745 -1.73063 D50 0.21615 0.01089 0.05667 0.00000 0.05989 0.27604 D51 3.08995 -0.00633 -0.02341 0.00000 -0.02378 3.06617 D52 0.26667 0.03742 0.15771 0.00000 0.15877 0.42544 D53 2.33091 0.02335 0.09738 0.00000 0.10121 2.43212 D54 -1.07848 0.00613 0.01731 0.00000 0.01755 -1.06093 D55 1.05565 0.00673 0.02577 0.00000 0.02768 1.08333 D56 -2.02884 0.00916 0.03032 0.00000 0.03115 -1.99769 D57 3.13831 -0.00023 0.00231 0.00000 0.00350 -3.14137 D58 0.05383 0.00220 0.00686 0.00000 0.00697 0.06080 D59 -1.00932 -0.01019 -0.03152 0.00000 -0.03198 -1.04129 D60 2.18938 -0.00776 -0.02697 0.00000 -0.02851 2.16088 D61 -0.98969 -0.00066 0.00377 0.00000 0.00131 -0.98838 D62 -2.70486 0.00714 0.03089 0.00000 0.03110 -2.67376 D63 2.09910 -0.01297 -0.07555 0.00000 -0.07306 2.02604 D64 -3.10513 -0.00364 -0.00495 0.00000 -0.00704 -3.11217 D65 1.46288 0.00416 0.02217 0.00000 0.02275 1.48563 D66 -0.01634 -0.01594 -0.08427 0.00000 -0.08141 -0.09775 D67 1.06095 -0.00770 -0.01140 0.00000 -0.01353 1.04742 D68 -0.65423 0.00010 0.01572 0.00000 0.01627 -0.63796 D69 -2.13345 -0.02001 -0.09072 0.00000 -0.08790 -2.22134 D70 -0.03218 0.00084 -0.00465 0.00000 -0.00418 -0.03636 D71 3.02862 0.00095 0.00076 0.00000 0.00149 3.03011 D72 3.02758 0.00557 0.01722 0.00000 0.01576 3.04333 D73 -0.19481 0.00568 0.02263 0.00000 0.02143 -0.17338 D74 -0.02724 -0.00359 -0.02098 0.00000 -0.02001 -0.04725 D75 1.14567 0.04080 0.21182 0.00000 0.21163 1.35730 D76 -3.13056 0.00618 0.03694 0.00000 0.03863 -3.09193 D77 -1.85405 -0.00851 -0.04672 0.00000 -0.04727 -1.90132 D78 -0.68114 0.03588 0.18608 0.00000 0.18438 -0.49676 D79 1.32582 0.00127 0.01120 0.00000 0.01137 1.33720 D80 2.73877 -0.01953 -0.10893 0.00000 -0.10428 2.63449 D81 -2.37150 0.02486 0.12387 0.00000 0.12737 -2.24414 D82 -0.36454 -0.00976 -0.05101 0.00000 -0.04564 -0.41018 Item Value Threshold Converged? Maximum Force 0.118986 0.000450 NO RMS Force 0.016532 0.000300 NO Maximum Displacement 0.511138 0.001800 NO RMS Displacement 0.079518 0.001200 NO Predicted change in Energy=-1.214073D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.182570 1.371408 -0.005691 2 8 0 -2.756275 1.388758 -0.026378 3 6 0 -2.298634 2.728529 -0.073862 4 6 0 -4.625297 2.804109 -0.059424 5 1 0 -4.521303 0.813635 -0.890467 6 1 0 -1.685612 2.927735 0.814145 7 1 0 -1.703442 2.874687 -0.986219 8 1 0 -5.222476 2.994143 -0.962780 9 8 0 -3.430459 3.625527 -0.090754 10 6 0 -4.671392 0.644827 1.272762 11 1 0 -4.255247 -0.364477 1.224904 12 6 0 -5.470313 3.079297 1.187463 13 1 0 -5.819648 4.111629 1.128897 14 6 0 -6.192728 0.678991 1.252517 15 1 0 -6.685855 -0.283239 1.345148 16 6 0 -6.647032 2.042428 1.175199 17 1 0 -7.629641 2.483925 1.051214 18 6 0 -4.171255 1.300847 2.599385 19 1 0 -4.973739 1.220193 3.351002 20 1 0 -3.336177 0.774600 3.045620 21 6 0 -4.680697 2.811026 2.622319 22 1 0 -5.744556 2.644302 2.912314 23 1 0 -4.362991 3.406887 3.472643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426551 0.000000 3 C 2.322852 1.416572 0.000000 4 C 1.500509 2.344686 2.327935 0.000000 5 H 1.099399 2.047618 3.045311 2.159498 0.000000 6 H 3.054355 2.054567 1.097285 3.069227 3.926354 7 H 3.060615 2.058576 1.099096 3.066133 3.492484 8 H 2.151904 3.088083 3.067503 1.099449 2.291612 9 O 2.377806 2.337051 1.444271 1.450292 3.120291 10 C 1.549616 2.430817 3.432957 2.537586 2.174991 11 H 2.129071 2.624206 3.883531 3.438949 2.435883 12 C 2.449242 3.420137 3.431257 1.531179 3.217396 13 H 3.387643 4.258279 3.969525 2.132649 4.079252 14 C 2.470478 3.734776 4.596069 2.948585 2.721061 15 H 3.290753 4.485338 5.507453 3.968682 3.299454 16 C 2.813955 4.124204 4.575964 2.488345 3.208681 17 H 3.773200 5.109823 5.453921 3.219024 4.027625 18 C 2.606056 2.984045 3.562475 3.087914 3.541042 19 H 3.451985 4.043792 4.600103 3.776401 4.284862 20 H 3.222276 3.186008 3.824330 3.927090 4.110818 21 C 3.037609 3.569572 3.598669 2.682324 4.044087 22 H 3.546099 4.375172 4.560561 3.179545 4.394182 23 H 4.034172 4.347129 4.159259 3.592721 5.078066 6 7 8 9 10 6 H 0.000000 7 H 1.801234 0.000000 8 H 3.958696 3.521139 0.000000 9 O 2.085725 2.085236 2.090550 0.000000 10 C 3.786407 4.345573 3.289472 3.504806 0.000000 11 H 4.196475 4.678991 4.123327 4.281514 1.092778 12 C 3.806087 4.353858 2.166153 2.468443 2.563629 13 H 4.311719 4.790292 2.445507 2.726181 3.654847 14 C 5.055997 5.476012 3.347963 4.256358 1.521854 15 H 5.966133 6.342887 4.267229 5.285628 2.219145 16 C 5.052703 5.459255 2.739722 3.801997 2.421974 17 H 5.965286 6.278826 3.179770 4.498941 3.490358 18 C 3.465871 4.628566 4.081830 3.631771 1.562187 19 H 4.490336 5.678351 4.670919 4.473592 2.177507 20 H 3.512810 4.830312 4.954974 4.239519 2.223211 21 C 3.500520 4.678637 3.630426 3.096332 2.552216 22 H 4.577955 5.619808 3.925724 3.916154 2.799592 23 H 3.803361 5.218993 4.536745 3.689881 3.544512 11 12 13 14 15 11 H 0.000000 12 C 3.652036 0.000000 13 H 4.742583 1.091409 0.000000 14 C 2.200778 2.507505 3.455065 0.000000 15 H 2.434936 3.578974 4.484634 1.085192 0.000000 16 C 3.393568 1.568411 2.228969 1.439212 2.332191 17 H 4.419287 2.244042 2.435473 2.315821 2.938422 18 C 2.160916 2.616096 3.574917 2.507412 3.225780 19 H 2.747308 2.895471 3.743490 2.486458 3.035638 20 H 2.336064 3.649508 4.580089 3.374054 3.902688 21 C 3.495368 1.659601 2.284532 2.950960 3.902089 22 H 3.757413 1.799872 2.310685 2.611175 3.451456 23 H 4.391712 2.560376 2.848097 3.964633 4.851697 16 17 18 19 20 16 C 0.000000 17 H 1.084349 0.000000 18 C 2.950885 3.969501 0.000000 19 H 2.865327 3.733612 1.102458 0.000000 20 H 4.008444 5.033218 1.083243 1.724360 0.000000 21 C 2.559565 3.357326 1.593956 1.774148 2.476680 22 H 2.047995 2.653857 2.092385 1.677705 3.051860 23 H 3.515230 4.169674 2.287957 2.273641 2.857557 21 22 23 21 C 0.000000 22 H 1.115209 0.000000 23 H 1.085836 1.674583 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476019 -0.640995 -0.850287 2 8 0 1.647858 -1.159177 -0.223128 3 6 0 2.419280 -0.091139 0.297334 4 6 0 0.546777 0.851693 -0.714633 5 1 0 0.499426 -0.949265 -1.905323 6 1 0 2.515957 -0.216981 1.383084 7 1 0 3.411575 -0.098638 -0.175219 8 1 0 0.580069 1.331980 -1.703068 9 8 0 1.762094 1.163112 0.012944 10 6 0 -0.781019 -1.241501 -0.171644 11 1 0 -0.702308 -2.324602 -0.293550 12 6 0 -0.701677 1.311889 0.043054 13 1 0 -0.665083 2.400613 0.110250 14 6 0 -1.994424 -0.636435 -0.862719 15 1 0 -2.711855 -1.346921 -1.260390 16 6 0 -1.940373 0.798820 -0.770768 17 1 0 -2.549401 1.586395 -1.200446 18 6 0 -0.873002 -0.942676 1.358934 19 1 0 -1.932389 -0.782518 1.618669 20 1 0 -0.572928 -1.781720 1.974871 21 6 0 -0.873977 0.639711 1.550623 22 1 0 -1.932259 0.859883 1.276301 23 1 0 -0.886041 0.994089 2.576932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535653 1.1310215 1.0435963 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 667.5985797022 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= 6.99D-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= 0.999642 -0.016567 0.017163 0.012136 Ang= -3.07 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) = -500.454338852 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0098 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 0.016426006 -0.022559543 0.001851385 2 8 0.002933457 0.008266375 -0.001337278 3 6 -0.008331525 0.004686086 -0.000128053 4 6 0.000913930 0.022411639 0.003483109 5 1 -0.000555109 -0.000908983 0.002777639 6 1 0.000196289 0.002119586 -0.000070122 7 1 0.000113473 0.001491393 -0.000068300 8 1 0.002745320 0.003738878 0.000947651 9 8 0.001337760 -0.024246392 0.000001376 10 6 0.001001441 -0.006134369 0.004957027 11 1 -0.005021124 -0.003736687 -0.000150061 12 6 0.020282703 0.010276280 -0.002743241 13 1 -0.004502600 0.000052933 0.005227525 14 6 -0.005553805 0.080158074 -0.006068906 15 1 -0.014741249 0.007737242 -0.002679502 16 6 0.039966372 -0.057194243 -0.002420673 17 1 -0.006679950 -0.012097975 0.004162045 18 6 -0.055993817 0.011710903 0.012546170 19 1 0.013490705 -0.050658128 0.002324004 20 1 0.020383257 0.020514802 -0.005338674 21 6 -0.051828644 -0.021940865 -0.031867324 22 1 0.014914283 0.004094104 0.032662204 23 1 0.018502826 0.022218889 -0.018068001 ------------------------------------------------------------------- Cartesian Forces: Max 0.080158074 RMS 0.020262681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060919861 RMS 0.009285247 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00240 0.00290 0.00484 0.00838 Eigenvalues --- 0.01006 0.01109 0.01836 0.02680 0.03220 Eigenvalues --- 0.04008 0.04068 0.04392 0.04848 0.05111 Eigenvalues --- 0.05165 0.05474 0.05885 0.06065 0.06519 Eigenvalues --- 0.06594 0.07204 0.07910 0.08330 0.08733 Eigenvalues --- 0.09305 0.09637 0.10129 0.10554 0.11948 Eigenvalues --- 0.12161 0.12828 0.14483 0.15745 0.15957 Eigenvalues --- 0.16287 0.17316 0.18699 0.21590 0.24703 Eigenvalues --- 0.24960 0.25947 0.26260 0.26478 0.27942 Eigenvalues --- 0.28154 0.28585 0.29142 0.29808 0.31531 Eigenvalues --- 0.31536 0.31642 0.31814 0.37043 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37448 0.39034 0.39779 RFO step: Lambda=-5.84602341D-02 EMin= 2.36279017D-03 Quartic linear search produced a step of 0.70850. Iteration 1 RMS(Cart)= 0.07004848 RMS(Int)= 0.01880522 Iteration 2 RMS(Cart)= 0.01759816 RMS(Int)= 0.00420685 Iteration 3 RMS(Cart)= 0.00043181 RMS(Int)= 0.00418528 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00418528 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00418528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69579 0.00311 -0.00339 0.01333 0.01004 2.70583 R2 2.83555 0.00439 -0.02224 0.05872 0.03443 2.86998 R3 2.07756 -0.00160 -0.01863 0.01087 -0.00776 2.06980 R4 2.92835 -0.00327 0.00862 -0.01842 -0.00711 2.92124 R5 2.67693 -0.00123 -0.01239 0.00387 -0.00832 2.66862 R6 2.07357 0.00044 -0.02052 0.02013 -0.00039 2.07318 R7 2.07699 0.00032 -0.01890 0.01823 -0.00067 2.07632 R8 2.72928 -0.01232 -0.07210 0.01640 -0.05565 2.67362 R9 2.07766 -0.00162 -0.01617 0.00870 -0.00747 2.07018 R10 2.74066 -0.01385 -0.06447 0.00790 -0.05675 2.68390 R11 2.89351 -0.00532 -0.00828 -0.00354 -0.01594 2.87757 R12 2.06505 0.00155 0.02033 -0.01176 0.00857 2.07362 R13 2.87589 0.00190 -0.01648 0.02538 0.00614 2.88203 R14 2.95211 -0.00497 0.01985 -0.03787 -0.01683 2.93528 R15 2.06246 0.00121 0.01911 -0.01191 0.00720 2.06967 R16 2.96387 -0.00307 0.02568 -0.04940 -0.02145 2.94241 R17 3.13619 -0.02127 0.07411 -0.15388 -0.07971 3.05648 R18 2.05071 -0.00039 0.01356 -0.01204 0.00152 2.05224 R19 2.71972 -0.06092 -0.24168 -0.09493 -0.33709 2.38262 R20 2.04912 0.00065 0.01281 -0.00812 0.00469 2.05381 R21 2.08334 -0.00453 0.02897 -0.03657 -0.00760 2.07574 R22 2.04703 0.00355 0.01182 0.00148 0.01330 2.06034 R23 3.01214 0.00687 0.04863 -0.01027 0.04104 3.05318 R24 2.10744 -0.00635 0.04035 -0.05087 -0.01052 2.09692 R25 2.05193 0.00346 0.01413 -0.00087 0.01326 2.06519 A1 1.85758 -0.00300 -0.02102 0.00755 -0.01488 1.84269 A2 1.87817 0.00090 0.00640 0.00492 0.01138 1.88954 A3 1.91034 0.00608 0.02176 0.01007 0.03205 1.94239 A4 1.94410 0.00041 -0.00662 0.00886 0.00202 1.94611 A5 1.96509 -0.00264 0.00337 -0.01650 -0.01097 1.95413 A6 1.90592 -0.00143 -0.00302 -0.01315 -0.01752 1.88840 A7 1.91239 -0.00177 -0.00804 0.00574 -0.00230 1.91010 A8 1.90187 0.00197 0.01769 -0.00602 0.01145 1.91332 A9 1.90556 0.00167 0.01945 -0.01174 0.00772 1.91328 A10 1.91200 -0.00083 0.00475 -0.01086 -0.00613 1.90587 A11 1.92314 -0.00053 0.00458 -0.00928 -0.00548 1.91766 A12 1.91190 -0.00141 -0.02181 0.01688 -0.00502 1.90688 A13 1.90930 -0.00084 -0.02305 0.02072 -0.00257 1.90673 A14 1.93341 0.00137 0.00067 0.01176 0.01240 1.94581 A15 1.87390 -0.00217 0.01344 -0.03240 -0.01693 1.85697 A16 1.88102 -0.00245 -0.02441 0.02631 -0.00113 1.87989 A17 1.90905 -0.00109 -0.01382 0.00707 -0.00717 1.90189 A18 1.91587 -0.00061 0.01796 -0.02702 -0.00781 1.90807 A19 1.95031 0.00498 0.00572 0.01488 0.02111 1.97142 A20 1.86880 0.00778 0.01081 0.03007 0.04022 1.90903 A21 1.85126 -0.00580 -0.02815 -0.00040 -0.02869 1.82258 A22 1.86904 -0.00536 -0.01960 -0.01118 -0.03104 1.83800 A23 1.98528 0.00507 0.03538 -0.04204 -0.00798 1.97730 A24 1.98323 0.01086 0.03430 0.03408 0.06830 2.05153 A25 1.87877 -0.00012 -0.01480 0.03106 0.01546 1.89423 A26 1.89855 -0.00408 -0.00566 -0.01172 -0.01587 1.88268 A27 1.87857 -0.00058 -0.01521 0.03120 0.01631 1.89488 A28 1.86384 -0.00293 -0.02155 0.00858 -0.01250 1.85134 A29 1.99591 0.00446 0.05655 -0.07009 -0.01150 1.98441 A30 1.96573 0.00671 0.02577 0.01856 0.04307 2.00880 A31 1.93006 -0.00221 -0.02023 0.00919 -0.01134 1.91872 A32 1.83057 -0.00512 -0.02397 0.00129 -0.02401 1.80656 A33 2.01886 0.01284 0.05134 0.01476 0.06712 2.08598 A34 1.91509 0.00819 0.02273 0.04752 0.06825 1.98335 A35 2.34781 -0.02101 -0.07354 -0.06253 -0.13512 2.21269 A36 1.97038 0.00989 0.03487 0.02073 0.05800 2.02838 A37 1.99500 0.00903 0.03977 0.01561 0.05417 2.04916 A38 2.31570 -0.01887 -0.07459 -0.03536 -0.11123 2.20447 A39 1.89146 -0.00511 -0.00881 -0.03210 -0.03912 1.85235 A40 1.97428 0.01203 0.02871 0.02305 0.02936 2.00364 A41 1.88363 -0.00842 -0.01153 -0.01626 -0.02993 1.85371 A42 1.81806 -0.01011 -0.04244 -0.01949 -0.04817 1.76990 A43 1.39678 0.02513 0.09687 0.16004 0.26062 1.65740 A44 2.34722 -0.00931 -0.03844 -0.06069 -0.09853 2.24870 A45 1.86793 0.00443 -0.04441 0.06669 0.02353 1.89146 A46 1.36444 0.01917 0.18145 -0.01005 0.17368 1.53813 A47 2.38556 -0.02029 -0.01185 -0.11556 -0.12875 2.25681 A48 1.73857 -0.00573 -0.08043 0.07738 -0.00413 1.73444 A49 2.02380 0.01494 0.05274 0.03606 0.07433 2.09813 A50 1.72898 -0.00994 -0.08496 0.03468 -0.03533 1.69364 D1 0.01120 -0.00004 0.00524 -0.00570 -0.00018 0.01102 D2 2.09699 -0.00070 -0.01050 0.01123 0.00006 2.09705 D3 -2.11695 0.00147 0.00105 0.00390 0.00402 -2.11293 D4 2.06923 -0.00203 -0.01489 0.00199 -0.01277 2.05646 D5 -0.01426 -0.00016 -0.00673 0.00649 -0.00073 -0.01499 D6 -2.11776 -0.00350 -0.00780 -0.00765 -0.01570 -2.13346 D7 0.02688 -0.00155 -0.00618 -0.01306 -0.01867 0.00821 D8 -2.05661 0.00032 0.00198 -0.00856 -0.00663 -2.06323 D9 2.12307 -0.00302 0.00091 -0.02270 -0.02159 2.10148 D10 -2.12094 0.00197 0.00027 0.00971 0.01055 -2.11039 D11 2.07876 0.00384 0.00843 0.01421 0.02259 2.10136 D12 -0.02475 0.00050 0.00736 0.00006 0.00763 -0.01712 D13 -1.03529 -0.00227 -0.01001 -0.01743 -0.02612 -1.06141 D14 3.12444 -0.00905 -0.02402 -0.05125 -0.07446 3.04998 D15 1.02636 -0.00335 -0.02565 -0.00315 -0.02992 0.99644 D16 -3.09753 -0.00090 -0.00019 -0.02323 -0.02164 -3.11917 D17 1.06220 -0.00768 -0.01421 -0.05705 -0.06998 0.99222 D18 -1.03588 -0.00198 -0.01583 -0.00895 -0.02544 -1.06132 D19 1.01664 0.00150 0.00823 -0.01330 -0.00415 1.01249 D20 -1.10682 -0.00528 -0.00579 -0.04712 -0.05249 -1.15931 D21 3.07829 0.00042 -0.00742 0.00098 -0.00795 3.07034 D22 2.08744 -0.00082 -0.01492 0.01346 -0.00190 2.08554 D23 -2.09448 0.00073 0.01157 -0.00855 0.00318 -2.09131 D24 -0.00398 0.00021 -0.00189 0.00305 0.00100 -0.00298 D25 -0.00523 -0.00036 -0.00249 0.00089 -0.00186 -0.00709 D26 -2.09050 -0.00140 -0.01389 0.00458 -0.00908 -2.09959 D27 2.08297 0.00066 0.01031 -0.00744 0.00230 2.08528 D28 0.01190 0.00034 0.00569 -0.00458 0.00170 0.01360 D29 -2.08712 0.00060 0.00463 -0.00362 0.00067 -2.08645 D30 2.07095 -0.00116 -0.01243 0.01582 0.00158 2.07253 D31 -3.10808 0.00015 0.00802 -0.01472 -0.00477 -3.11286 D32 -0.99323 0.00614 0.01786 0.02898 0.04849 -0.94474 D33 1.02329 0.00042 0.00695 -0.00250 0.00552 1.02881 D34 -1.00086 -0.00004 0.00487 -0.00028 0.00500 -0.99586 D35 1.11399 0.00595 0.01471 0.04341 0.05826 1.17225 D36 3.13051 0.00023 0.00380 0.01194 0.01529 -3.13738 D37 1.12032 0.00147 0.00336 -0.00002 0.00454 1.12485 D38 -3.04802 0.00746 0.01319 0.04368 0.05780 -2.99021 D39 -1.03149 0.00174 0.00228 0.01220 0.01483 -1.01666 D40 2.19316 -0.00039 -0.00281 0.00569 0.00125 2.19442 D41 -0.99739 -0.00083 0.00215 -0.00064 0.00173 -0.99566 D42 0.15494 0.00406 0.02421 -0.00587 0.01966 0.17460 D43 -3.03561 0.00362 0.02917 -0.01219 0.02014 -3.01547 D44 -1.93743 0.00007 0.02483 -0.05895 -0.03488 -1.97231 D45 1.15521 -0.00037 0.02979 -0.06528 -0.03441 1.12080 D46 2.50680 0.02409 0.10643 0.16917 0.27869 2.78549 D47 -1.76971 0.01531 0.06565 0.13823 0.21157 -1.55814 D48 1.02042 0.00068 0.00637 0.00848 0.01548 1.03590 D49 -1.73063 0.01979 0.08321 0.16457 0.24864 -1.48200 D50 0.27604 0.01101 0.04243 0.13364 0.18151 0.45755 D51 3.06617 -0.00362 -0.01685 0.00388 -0.01458 3.05159 D52 0.42544 0.03048 0.11249 0.21819 0.33274 0.75819 D53 2.43212 0.02169 0.07171 0.18725 0.26562 2.69774 D54 -1.06093 0.00707 0.01243 0.05750 0.06953 -0.99141 D55 1.08333 0.00015 0.01961 -0.05123 -0.02928 1.05405 D56 -1.99769 0.00011 0.02207 -0.06389 -0.04124 -2.03893 D57 -3.14137 0.00136 0.00248 0.00271 0.00766 -3.13371 D58 0.06080 0.00133 0.00494 -0.00994 -0.00430 0.05650 D59 -1.04129 -0.00090 -0.02265 0.02495 0.00164 -1.03965 D60 2.16088 -0.00093 -0.02020 0.01230 -0.01032 2.15055 D61 -0.98838 -0.00219 0.00093 -0.01442 -0.01607 -1.00445 D62 -2.67376 -0.00079 0.02204 -0.08192 -0.06309 -2.73685 D63 2.02604 -0.01043 -0.05176 -0.14493 -0.18259 1.84346 D64 -3.11217 -0.00295 -0.00499 -0.01189 -0.02064 -3.13281 D65 1.48563 -0.00155 0.01612 -0.07939 -0.06766 1.41797 D66 -0.09775 -0.01119 -0.05768 -0.14241 -0.18716 -0.28491 D67 1.04742 -0.00669 -0.00959 -0.03992 -0.05155 0.99586 D68 -0.63796 -0.00529 0.01152 -0.10742 -0.09858 -0.73654 D69 -2.22134 -0.01493 -0.06228 -0.17043 -0.21807 -2.43942 D70 -0.03636 0.00129 -0.00296 0.02283 0.02109 -0.01527 D71 3.03011 0.00295 0.00105 0.04152 0.04266 3.07276 D72 3.04333 0.00240 0.01116 0.01909 0.03032 3.07365 D73 -0.17338 0.00406 0.01518 0.03777 0.05188 -0.12150 D74 -0.04725 0.00099 -0.01418 0.01964 0.00397 -0.04328 D75 1.35730 0.02008 0.14994 0.03891 0.19017 1.54747 D76 -3.09193 0.01005 0.02737 0.13250 0.16925 -2.92267 D77 -1.90132 -0.00155 -0.03349 0.00633 -0.03393 -1.93525 D78 -0.49676 0.01755 0.13063 0.02559 0.15227 -0.34449 D79 1.33720 0.00752 0.00806 0.11919 0.13135 1.46855 D80 2.63449 -0.01170 -0.07388 -0.12121 -0.18814 2.44635 D81 -2.24414 0.00740 0.09024 -0.10195 -0.00195 -2.24608 D82 -0.41018 -0.00263 -0.03233 -0.00835 -0.02286 -0.43304 Item Value Threshold Converged? Maximum Force 0.060920 0.000450 NO RMS Force 0.009285 0.000300 NO Maximum Displacement 0.499384 0.001800 NO RMS Displacement 0.081361 0.001200 NO Predicted change in Energy=-8.079708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.167575 1.349789 0.017040 2 8 0 -2.736304 1.388331 0.002424 3 6 0 -2.302792 2.731328 -0.049110 4 6 0 -4.615301 2.799641 -0.046243 5 1 0 -4.504750 0.786817 -0.859910 6 1 0 -1.697208 2.957315 0.837335 7 1 0 -1.708010 2.892421 -0.958787 8 1 0 -5.196326 3.000970 -0.952876 9 8 0 -3.431564 3.583987 -0.072814 10 6 0 -4.696974 0.635879 1.281847 11 1 0 -4.286567 -0.379569 1.214580 12 6 0 -5.480257 3.071158 1.177229 13 1 0 -5.835532 4.106097 1.130458 14 6 0 -6.213346 0.788843 1.225648 15 1 0 -6.842826 -0.093976 1.287115 16 6 0 -6.598541 1.987790 1.163641 17 1 0 -7.624647 2.329271 1.055504 18 6 0 -4.201451 1.282000 2.604596 19 1 0 -4.902465 0.955930 3.384865 20 1 0 -3.258714 0.885313 2.982226 21 6 0 -4.720170 2.811963 2.581199 22 1 0 -5.715112 2.672752 3.052389 23 1 0 -4.330909 3.535718 3.301603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431864 0.000000 3 C 2.321732 1.412172 0.000000 4 C 1.518727 2.350488 2.313519 0.000000 5 H 1.095293 2.057387 3.047481 2.173876 0.000000 6 H 3.059368 2.058763 1.097080 3.053004 3.933700 7 H 3.062909 2.060001 1.098740 3.048555 3.502157 8 H 2.173814 3.092720 3.043360 1.095494 2.321507 9 O 2.354023 2.304334 1.414820 1.420259 3.097646 10 C 1.545855 2.459132 3.448834 2.540150 2.155656 11 H 2.106880 2.645394 3.899994 3.435858 2.389889 12 C 2.456070 3.426565 3.422816 1.522746 3.212438 13 H 3.408668 4.273632 3.970091 2.140192 4.092697 14 C 2.441429 3.734365 4.548702 2.866141 2.696081 15 H 3.294619 4.550954 5.511782 3.887509 3.294254 16 C 2.762487 4.077334 4.525160 2.460927 3.149770 17 H 3.740206 5.088245 5.450134 3.239021 3.972622 18 C 2.588666 2.988187 3.570380 3.082443 3.512833 19 H 3.469501 4.039818 4.658596 3.905667 4.266719 20 H 3.135936 3.066783 3.675670 3.831005 4.040336 21 C 3.003036 3.551413 3.573338 2.629563 3.998606 22 H 3.654921 4.452563 4.611578 3.290472 4.508637 23 H 3.948837 4.247189 3.998447 3.439588 4.990478 6 7 8 9 10 6 H 0.000000 7 H 1.797326 0.000000 8 H 3.930723 3.490010 0.000000 9 O 2.056473 2.057633 2.056405 0.000000 10 C 3.819064 4.364210 3.291960 3.482486 0.000000 11 H 4.240506 4.698766 4.117472 4.254197 1.097312 12 C 3.799993 4.338705 2.150090 2.454128 2.560286 13 H 4.304805 4.782719 2.443393 2.738526 3.655359 14 C 5.024794 5.430916 3.267079 4.151764 1.525104 15 H 5.999171 6.350510 4.160194 5.197454 2.266582 16 C 5.006947 5.407435 2.733566 3.755850 2.336150 17 H 5.964609 6.275436 3.222035 4.519884 3.389702 18 C 3.493011 4.637716 4.074340 3.613917 1.553281 19 H 4.557316 5.729036 4.804637 4.585388 2.137135 20 H 3.366311 4.686656 4.869843 4.079950 2.241003 21 C 3.492920 4.648773 3.571013 3.049642 2.534600 22 H 4.596846 5.674033 4.052038 3.976410 2.884489 23 H 3.652882 5.044240 4.374413 3.492541 3.552814 11 12 13 14 15 11 H 0.000000 12 C 3.651549 0.000000 13 H 4.746322 1.095220 0.000000 14 C 2.253395 2.397650 3.340057 0.000000 15 H 2.573185 3.447715 4.322013 1.085998 0.000000 16 C 3.309412 1.557058 2.251779 1.260831 2.099683 17 H 4.301848 2.272360 2.522630 2.096101 2.556758 18 C 2.167995 2.621795 3.580339 2.488458 3.256674 19 H 2.621646 3.111541 3.984535 2.531510 3.044315 20 H 2.404367 3.601553 4.521337 3.438709 4.083903 21 C 3.498791 1.617420 2.241309 2.856590 3.824238 22 H 3.838613 1.931349 2.400583 2.671017 3.470261 23 H 4.437015 2.459630 2.702424 3.924089 4.852067 16 17 18 19 20 16 C 0.000000 17 H 1.086828 0.000000 18 C 2.884533 3.900607 0.000000 19 H 2.979135 3.836960 1.098436 0.000000 20 H 3.959438 4.985844 1.090284 1.693819 0.000000 21 C 2.493393 3.316130 1.615674 2.030755 2.451256 22 H 2.194764 2.784215 2.103777 1.928319 3.038709 23 H 3.479815 4.165235 2.362588 2.643655 2.876847 21 22 23 21 C 0.000000 22 H 1.109643 0.000000 23 H 1.092853 1.650101 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469341 -0.643758 -0.850597 2 8 0 1.661674 -1.145915 -0.237070 3 6 0 2.413017 -0.068514 0.281506 4 6 0 0.532914 0.865220 -0.690978 5 1 0 0.476921 -0.936529 -1.906009 6 1 0 2.528123 -0.187805 1.365990 7 1 0 3.401074 -0.042922 -0.198410 8 1 0 0.565742 1.370458 -1.662453 9 8 0 1.733499 1.143472 0.014933 10 6 0 -0.795182 -1.241976 -0.192734 11 1 0 -0.704361 -2.322859 -0.358679 12 6 0 -0.714881 1.304201 0.063382 13 1 0 -0.697975 2.394966 0.160614 14 6 0 -1.969136 -0.523750 -0.849943 15 1 0 -2.759533 -1.105265 -1.315244 16 6 0 -1.923986 0.730803 -0.732677 17 1 0 -2.617734 1.443472 -1.170868 18 6 0 -0.873239 -0.982163 1.336673 19 1 0 -1.929070 -1.104995 1.613610 20 1 0 -0.398088 -1.744270 1.954849 21 6 0 -0.865837 0.622776 1.522463 22 1 0 -1.956569 0.817011 1.460151 23 1 0 -0.707989 1.061249 2.510974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058189 1.1459849 1.0581561 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 673.4239758764 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= 6.29D-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= 0.999953 -0.008652 -0.003619 -0.002494 Ang= -1.11 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) = -500.516130317 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0088 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 0.013025163 -0.010972785 0.000337678 2 8 -0.001797932 0.001300889 0.000401421 3 6 -0.000915283 0.000671680 -0.000226816 4 6 -0.002398869 0.006084502 0.000107086 5 1 0.000453143 -0.001077707 -0.000809151 6 1 0.001654768 0.000297866 0.000753820 7 1 0.001426217 -0.000023043 -0.000774562 8 1 0.000507323 0.001409885 -0.002037810 9 8 0.001854003 -0.000411794 0.001103185 10 6 0.012810585 -0.007082684 -0.000501928 11 1 -0.010880105 -0.003138790 0.002932594 12 6 0.015590676 0.006866481 0.009613937 13 1 -0.005426128 -0.003090932 0.003203184 14 6 0.041956453 -0.102642464 0.005949755 15 1 -0.003453078 0.000654805 -0.002455312 16 6 -0.029277054 0.116985259 -0.015178983 17 1 -0.002649867 -0.002268436 0.004009069 18 6 -0.039700849 0.014387366 0.012207840 19 1 0.007270286 -0.017684418 -0.000740637 20 1 0.013582888 0.018708648 -0.011456297 21 6 -0.045795243 -0.030804039 -0.001077388 22 1 0.011993975 0.002346778 0.015999865 23 1 0.020168926 0.009482932 -0.021360547 ------------------------------------------------------------------- Cartesian Forces: Max 0.116985259 RMS 0.022734299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102784780 RMS 0.009968920 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.18D-02 DEPred=-8.08D-02 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.0779D+00 Trust test= 7.65D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00288 0.00494 0.00810 Eigenvalues --- 0.00908 0.01193 0.02252 0.02715 0.03217 Eigenvalues --- 0.03905 0.04141 0.04427 0.04803 0.05100 Eigenvalues --- 0.05144 0.05407 0.05643 0.06068 0.06531 Eigenvalues --- 0.06579 0.07266 0.08062 0.08123 0.08628 Eigenvalues --- 0.09433 0.09665 0.09872 0.10433 0.11265 Eigenvalues --- 0.11925 0.12161 0.14083 0.15299 0.15981 Eigenvalues --- 0.16297 0.18856 0.21083 0.24461 0.24846 Eigenvalues --- 0.25636 0.26086 0.26285 0.27775 0.28006 Eigenvalues --- 0.28530 0.29106 0.29757 0.31530 0.31536 Eigenvalues --- 0.31619 0.31807 0.37035 0.37176 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37370 Eigenvalues --- 0.39001 0.39756 0.43924 RFO step: Lambda=-6.17753565D-02 EMin= 2.36489222D-03 Quartic linear search produced a step of 0.02440. Iteration 1 RMS(Cart)= 0.05797479 RMS(Int)= 0.00568900 Iteration 2 RMS(Cart)= 0.00545516 RMS(Int)= 0.00213339 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00213320 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00213320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70583 -0.00026 0.00024 0.00197 0.00229 2.70812 R2 2.86998 0.01672 0.00084 0.04494 0.04490 2.91488 R3 2.06980 0.00106 -0.00019 0.00153 0.00134 2.07114 R4 2.92124 0.00421 -0.00017 0.00461 0.00479 2.92604 R5 2.66862 -0.00034 -0.00020 -0.00194 -0.00211 2.66650 R6 2.07318 0.00158 -0.00001 0.00428 0.00427 2.07745 R7 2.07632 0.00141 -0.00002 0.00378 0.00377 2.08009 R8 2.67362 -0.00058 -0.00136 -0.01038 -0.01179 2.66183 R9 2.07018 0.00168 -0.00018 0.00259 0.00241 2.07259 R10 2.68390 0.00282 -0.00138 -0.00283 -0.00428 2.67962 R11 2.87757 0.00602 -0.00039 0.01276 0.01136 2.88893 R12 2.07362 -0.00134 0.00021 -0.00223 -0.00203 2.07159 R13 2.88203 -0.00723 0.00015 -0.00632 -0.00734 2.87469 R14 2.93528 -0.00020 -0.00041 -0.00521 -0.00519 2.93008 R15 2.06967 -0.00130 0.00018 -0.00232 -0.00215 2.06752 R16 2.94241 -0.01160 -0.00052 -0.03665 -0.03678 2.90564 R17 3.05648 -0.01157 -0.00194 -0.05256 -0.05381 3.00267 R18 2.05224 0.00133 0.00004 0.00124 0.00127 2.05351 R19 2.38262 0.10278 -0.00822 0.24075 0.23160 2.61423 R20 2.05381 0.00139 0.00011 0.00213 0.00225 2.05605 R21 2.07574 0.00008 -0.00019 -0.00481 -0.00500 2.07075 R22 2.06034 0.00097 0.00032 0.00360 0.00393 2.06426 R23 3.05318 -0.00552 0.00100 -0.01136 -0.00846 3.04472 R24 2.09692 -0.00425 -0.00026 -0.01419 -0.01444 2.08248 R25 2.06519 -0.00062 0.00032 0.00073 0.00106 2.06625 A1 1.84269 -0.00307 -0.00036 -0.00818 -0.00879 1.83391 A2 1.88954 0.00038 0.00028 0.00058 0.00092 1.89046 A3 1.94239 -0.00194 0.00078 -0.00283 -0.00203 1.94036 A4 1.94611 0.00215 0.00005 0.00529 0.00529 1.95140 A5 1.95413 0.00308 -0.00027 0.00656 0.00676 1.96088 A6 1.88840 -0.00070 -0.00043 -0.00161 -0.00232 1.88608 A7 1.91010 0.00424 -0.00006 0.00903 0.00902 1.91912 A8 1.91332 0.00024 0.00028 0.00479 0.00508 1.91840 A9 1.91328 -0.00014 0.00019 0.00229 0.00251 1.91579 A10 1.90587 -0.00058 -0.00015 -0.00358 -0.00383 1.90204 A11 1.91766 -0.00079 -0.00013 -0.00422 -0.00436 1.91331 A12 1.90688 0.00064 -0.00012 0.00007 -0.00001 1.90687 A13 1.90673 0.00064 -0.00006 0.00064 0.00058 1.90731 A14 1.94581 0.00197 0.00030 0.00936 0.00939 1.95521 A15 1.85697 -0.00430 -0.00041 -0.01513 -0.01499 1.84198 A16 1.87989 0.00513 -0.00003 0.02175 0.02103 1.90092 A17 1.90189 0.00044 -0.00017 -0.00691 -0.00714 1.89474 A18 1.90807 -0.00044 -0.00019 0.00038 0.00019 1.90826 A19 1.97142 -0.00278 0.00051 -0.00920 -0.00856 1.96286 A20 1.90903 0.00371 0.00098 0.01785 0.01858 1.92761 A21 1.82258 0.00170 -0.00070 0.00018 -0.00062 1.82196 A22 1.83800 0.00687 -0.00076 0.00559 0.00464 1.84263 A23 1.97730 -0.01410 -0.00019 -0.04089 -0.04094 1.93637 A24 2.05153 -0.00491 0.00167 0.00141 0.00285 2.05438 A25 1.89423 0.00768 0.00038 0.02728 0.02717 1.92140 A26 1.88268 0.00130 -0.00039 0.00168 0.00166 1.88434 A27 1.89488 0.00444 0.00040 0.01785 0.01823 1.91311 A28 1.85134 0.00484 -0.00030 0.00308 0.00296 1.85431 A29 1.98441 -0.01230 -0.00028 -0.03395 -0.03337 1.95105 A30 2.00880 -0.00655 0.00105 -0.00632 -0.00583 2.00298 A31 1.91872 0.00426 -0.00028 0.00695 0.00626 1.92497 A32 1.80656 0.00439 -0.00059 0.00965 0.00905 1.81561 A33 2.08598 0.00833 0.00164 0.03863 0.04070 2.12668 A34 1.98335 -0.00977 0.00167 -0.01049 -0.00968 1.97367 A35 2.21269 0.00141 -0.00330 -0.02809 -0.03095 2.18174 A36 2.02838 -0.01004 0.00141 -0.02522 -0.02324 2.00514 A37 2.04916 0.00821 0.00132 0.04180 0.04270 2.09186 A38 2.20447 0.00196 -0.00271 -0.01541 -0.01857 2.18590 A39 1.85235 0.00092 -0.00095 0.00258 -0.00237 1.84997 A40 2.00364 -0.00174 0.00072 -0.01045 -0.01983 1.98380 A41 1.85371 0.00819 -0.00073 0.01864 0.01782 1.87152 A42 1.76990 0.00114 -0.00118 0.00099 0.00608 1.77598 A43 1.65740 0.00970 0.00636 0.13535 0.14169 1.79909 A44 2.24870 -0.01385 -0.00240 -0.09627 -0.10010 2.14860 A45 1.89146 0.00993 0.00057 0.03613 0.03616 1.92762 A46 1.53813 0.01307 0.00424 0.15602 0.16090 1.69902 A47 2.25681 -0.01579 -0.00314 -0.09502 -0.10073 2.15608 A48 1.73444 0.00039 -0.00010 0.00428 -0.00203 1.73241 A49 2.09813 0.00220 0.00181 0.01307 0.00348 2.10160 A50 1.69364 -0.00124 -0.00086 -0.00514 0.00243 1.69608 D1 0.01102 -0.00009 0.00000 0.00004 0.00013 0.01115 D2 2.09705 0.00097 0.00000 0.00212 0.00205 2.09910 D3 -2.11293 -0.00079 0.00010 -0.00116 -0.00141 -2.11433 D4 2.05646 -0.00078 -0.00031 -0.01240 -0.01274 2.04371 D5 -0.01499 0.00022 -0.00002 0.00002 -0.00010 -0.01509 D6 -2.13346 0.00312 -0.00038 0.00752 0.00715 -2.12631 D7 0.00821 -0.00054 -0.00046 -0.01102 -0.01138 -0.00317 D8 -2.06323 0.00046 -0.00016 0.00140 0.00126 -2.06197 D9 2.10148 0.00335 -0.00053 0.00890 0.00852 2.10999 D10 -2.11039 -0.00335 0.00026 -0.01735 -0.01703 -2.12742 D11 2.10136 -0.00235 0.00055 -0.00493 -0.00439 2.09697 D12 -0.01712 0.00054 0.00019 0.00256 0.00287 -0.01425 D13 -1.06141 0.00028 -0.00064 -0.00216 -0.00267 -1.06409 D14 3.04998 0.00164 -0.00182 -0.00667 -0.00797 3.04201 D15 0.99644 0.00328 -0.00073 0.00963 0.00852 1.00497 D16 -3.11917 0.00342 -0.00053 0.00574 0.00535 -3.11382 D17 0.99222 0.00478 -0.00171 0.00123 0.00006 0.99227 D18 -1.06132 0.00642 -0.00062 0.01753 0.01655 -1.04477 D19 1.01249 -0.00083 -0.00010 -0.00413 -0.00419 1.00830 D20 -1.15931 0.00053 -0.00128 -0.00864 -0.00949 -1.16880 D21 3.07034 0.00217 -0.00019 0.00766 0.00701 3.07735 D22 2.08554 0.00051 -0.00005 0.00077 0.00067 2.08621 D23 -2.09131 -0.00041 0.00008 0.00000 0.00006 -2.09124 D24 -0.00298 -0.00006 0.00002 -0.00002 -0.00005 -0.00303 D25 -0.00709 0.00013 -0.00005 -0.00025 -0.00032 -0.00741 D26 -2.09959 -0.00020 -0.00022 -0.00396 -0.00419 -2.10378 D27 2.08528 -0.00001 0.00006 0.00076 0.00078 2.08606 D28 0.01360 -0.00022 0.00004 0.00016 0.00029 0.01388 D29 -2.08645 -0.00034 0.00002 0.00142 0.00138 -2.08508 D30 2.07253 0.00176 0.00004 0.01197 0.01171 2.08424 D31 -3.11286 -0.00459 -0.00012 -0.02422 -0.02394 -3.13680 D32 -0.94474 -0.00699 0.00118 -0.01966 -0.01845 -0.96319 D33 1.02881 -0.00496 0.00013 -0.02320 -0.02239 1.00642 D34 -0.99586 0.00063 0.00012 0.00049 0.00071 -0.99515 D35 1.17225 -0.00177 0.00142 0.00505 0.00620 1.17845 D36 -3.13738 0.00026 0.00037 0.00151 0.00226 -3.13512 D37 1.12485 -0.00099 0.00011 -0.01424 -0.01389 1.11096 D38 -2.99021 -0.00339 0.00141 -0.00968 -0.00840 -2.99862 D39 -1.01666 -0.00136 0.00036 -0.01322 -0.01234 -1.02900 D40 2.19442 0.00409 0.00003 0.00943 0.00924 2.20365 D41 -0.99566 0.00343 0.00004 0.00976 0.00987 -0.98579 D42 0.17460 -0.00020 0.00048 0.00445 0.00510 0.17970 D43 -3.01547 -0.00086 0.00049 0.00478 0.00573 -3.00974 D44 -1.97231 -0.00802 -0.00085 -0.03452 -0.03520 -2.00750 D45 1.12080 -0.00868 -0.00084 -0.03419 -0.03457 1.08624 D46 2.78549 0.01128 0.00680 0.15657 0.16476 2.95025 D47 -1.55814 0.01236 0.00516 0.15421 0.16108 -1.39705 D48 1.03590 -0.00252 0.00038 0.00066 0.00154 1.03743 D49 -1.48200 0.01013 0.00607 0.15058 0.15699 -1.32501 D50 0.45755 0.01121 0.00443 0.14823 0.15331 0.61087 D51 3.05159 -0.00367 -0.00036 -0.00532 -0.00623 3.04536 D52 0.75819 0.01006 0.00812 0.17195 0.18082 0.93901 D53 2.69774 0.01114 0.00648 0.16959 0.17715 2.87489 D54 -0.99141 -0.00374 0.00170 0.01604 0.01760 -0.97381 D55 1.05405 -0.00315 -0.00071 -0.01031 -0.01033 1.04372 D56 -2.03893 -0.00599 -0.00101 -0.03394 -0.03474 -2.07367 D57 -3.13371 0.00191 0.00019 0.01052 0.01120 -3.12250 D58 0.05650 -0.00093 -0.00010 -0.01311 -0.01320 0.04330 D59 -1.03965 0.00655 0.00004 0.02218 0.02186 -1.01779 D60 2.15055 0.00371 -0.00025 -0.00145 -0.00255 2.14801 D61 -1.00445 0.00397 -0.00039 0.02861 0.02751 -0.97694 D62 -2.73685 -0.00098 -0.00154 -0.02833 -0.03394 -2.77079 D63 1.84346 -0.00891 -0.00445 -0.14264 -0.14072 1.70273 D64 -3.13281 0.00367 -0.00050 0.02408 0.02270 -3.11012 D65 1.41797 -0.00128 -0.00165 -0.03286 -0.03876 1.37921 D66 -0.28491 -0.00921 -0.00457 -0.14717 -0.14554 -0.43045 D67 0.99586 0.00660 -0.00126 0.02219 0.02085 1.01671 D68 -0.73654 0.00165 -0.00241 -0.03475 -0.04061 -0.77715 D69 -2.43942 -0.00628 -0.00532 -0.14906 -0.14739 -2.58681 D70 -0.01527 -0.00116 0.00051 -0.00382 -0.00322 -0.01849 D71 3.07276 0.00211 0.00104 0.02399 0.02463 3.09740 D72 3.07365 -0.00169 0.00074 -0.00120 -0.00017 3.07348 D73 -0.12150 0.00159 0.00127 0.02661 0.02768 -0.09382 D74 -0.04328 -0.00123 0.00010 -0.01489 -0.01580 -0.05908 D75 1.54747 0.01456 0.00464 0.15932 0.16463 1.71210 D76 -2.92267 0.01402 0.00413 0.16000 0.16734 -2.75534 D77 -1.93525 -0.00699 -0.00083 -0.06650 -0.07176 -2.00701 D78 -0.34449 0.00879 0.00372 0.10771 0.10867 -0.23582 D79 1.46855 0.00825 0.00320 0.10839 0.11137 1.57992 D80 2.44635 -0.01196 -0.00459 -0.15163 -0.15379 2.29255 D81 -2.24608 0.00383 -0.00005 0.02258 0.02664 -2.21944 D82 -0.43304 0.00329 -0.00056 0.02327 0.02935 -0.40370 Item Value Threshold Converged? Maximum Force 0.102785 0.000450 NO RMS Force 0.009969 0.000300 NO Maximum Displacement 0.312443 0.001800 NO RMS Displacement 0.059852 0.001200 NO Predicted change in Energy=-4.575395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.169249 1.325106 0.028355 2 8 0 -2.737283 1.380215 0.040256 3 6 0 -2.306688 2.723489 0.004563 4 6 0 -4.626836 2.796745 -0.036139 5 1 0 -4.484879 0.761418 -0.857000 6 1 0 -1.715774 2.951324 0.903152 7 1 0 -1.694090 2.894285 -0.893862 8 1 0 -5.182151 3.014848 -0.956444 9 8 0 -3.435261 3.565420 -0.035058 10 6 0 -4.711267 0.594328 1.281230 11 1 0 -4.289431 -0.415105 1.211653 12 6 0 -5.514305 3.093206 1.172830 13 1 0 -5.849651 4.133972 1.135835 14 6 0 -6.224466 0.734769 1.213298 15 1 0 -6.883330 -0.127811 1.265356 16 6 0 -6.644388 2.050994 1.142719 17 1 0 -7.678410 2.375882 1.047701 18 6 0 -4.224591 1.286501 2.580535 19 1 0 -4.803987 0.839380 3.396098 20 1 0 -3.202917 1.021678 2.862139 21 6 0 -4.761205 2.805225 2.542009 22 1 0 -5.656643 2.693007 3.174468 23 1 0 -4.270539 3.580891 3.136265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433075 0.000000 3 C 2.329200 1.411053 0.000000 4 C 1.542488 2.362796 2.321661 0.000000 5 H 1.096002 2.059628 3.055573 2.199209 0.000000 6 H 3.070732 2.063118 1.099341 3.062752 3.944841 7 H 3.072331 2.062338 1.100734 3.057156 3.512689 8 H 2.202505 3.105288 3.045769 1.096770 2.360937 9 O 2.358340 2.295205 1.408579 1.417996 3.104789 10 C 1.548392 2.460538 3.456184 2.567729 2.156664 11 H 2.107836 2.646602 3.903730 3.462197 2.387830 12 C 2.499035 3.453825 3.433707 1.528756 3.258399 13 H 3.455430 4.297710 3.977666 2.158003 4.148267 14 C 2.444689 3.735381 4.556866 2.892275 2.704257 15 H 3.317737 4.578724 5.537613 3.916463 3.323807 16 C 2.809811 4.114710 4.534677 2.452829 3.213311 17 H 3.802290 5.140139 5.483098 3.265568 4.053766 18 C 2.553072 2.945146 3.518369 3.047888 3.487135 19 H 3.461289 3.978121 4.613987 3.955112 4.265766 20 H 3.009352 2.882427 3.444579 3.684892 3.942482 21 C 2.976512 3.519330 3.531284 2.581661 3.975773 22 H 3.739188 4.479885 4.612095 3.373316 4.621343 23 H 3.841606 4.096233 3.794655 3.287245 4.893009 6 7 8 9 10 6 H 0.000000 7 H 1.798050 0.000000 8 H 3.934197 3.490705 0.000000 9 O 2.052800 2.054177 2.050294 0.000000 10 C 3.830320 4.373121 3.329840 3.491159 0.000000 11 H 4.248732 4.703302 4.154777 4.257754 1.096240 12 C 3.810734 4.347968 2.156450 2.450388 2.626977 13 H 4.306012 4.788025 2.464879 2.742904 3.721040 14 C 5.033648 5.443155 3.315563 4.165409 1.521219 15 H 6.026268 6.381497 4.207935 5.217299 2.289016 16 C 5.015898 5.418880 2.733796 3.738869 2.424462 17 H 5.992083 6.312725 3.264382 4.537805 3.468775 18 C 3.446652 4.589100 4.051460 3.557786 1.550532 19 H 4.495792 5.683120 4.880604 4.591028 2.131036 20 H 3.126141 4.459906 4.740430 3.862429 2.226437 21 C 3.461481 4.606554 3.529916 2.996214 2.545608 22 H 4.555881 5.682750 4.170511 3.999587 2.980359 23 H 3.451083 4.832333 4.231041 3.279515 3.543297 11 12 13 14 15 11 H 0.000000 12 C 3.716190 0.000000 13 H 4.809796 1.094085 0.000000 14 C 2.250905 2.463369 3.420682 0.000000 15 H 2.610314 3.501106 4.387262 1.086673 0.000000 16 C 3.410604 1.537596 2.229452 1.383389 2.195296 17 H 4.393366 2.283322 2.538308 2.198778 2.635906 18 C 2.184835 2.628531 3.582746 2.484601 3.286163 19 H 2.571051 3.244565 4.129956 2.606400 3.130366 20 H 2.443146 3.533767 4.435279 3.454092 4.173307 21 C 3.516097 1.588944 2.219821 2.862410 3.838744 22 H 3.922024 2.046210 2.503928 2.829012 3.620289 23 H 4.435366 2.374840 2.607913 3.951713 4.907285 16 17 18 19 20 16 C 0.000000 17 H 1.088017 0.000000 18 C 2.916707 3.932581 0.000000 19 H 3.151635 4.017226 1.095792 0.000000 20 H 3.982415 5.015585 1.092361 1.697579 0.000000 21 C 2.464397 3.305657 1.611199 2.143792 2.389935 22 H 2.348580 2.951482 2.093272 2.052334 2.985241 23 H 3.456873 4.174653 2.361180 2.804988 2.786491 21 22 23 21 C 0.000000 22 H 1.102001 0.000000 23 H 1.093413 1.646535 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452187 -0.679985 -0.844352 2 8 0 1.660920 -1.140916 -0.227740 3 6 0 2.403706 -0.043111 0.256164 4 6 0 0.499594 0.856821 -0.720867 5 1 0 0.454090 -1.004580 -1.891183 6 1 0 2.534793 -0.130062 1.344194 7 1 0 3.388964 -0.015276 -0.233843 8 1 0 0.529858 1.347488 -1.701292 9 8 0 1.706114 1.145663 -0.034141 10 6 0 -0.794161 -1.287875 -0.155437 11 1 0 -0.682317 -2.369416 -0.295083 12 6 0 -0.736003 1.330842 0.044444 13 1 0 -0.716386 2.421040 0.134462 14 6 0 -1.991216 -0.610809 -0.805628 15 1 0 -2.802259 -1.182171 -1.249039 16 6 0 -1.951633 0.768764 -0.710879 17 1 0 -2.684356 1.448850 -1.140274 18 6 0 -0.814016 -0.945376 1.356665 19 1 0 -1.807328 -1.233684 1.718562 20 1 0 -0.163718 -1.583478 1.959317 21 6 0 -0.832304 0.660837 1.481997 22 1 0 -1.912508 0.814327 1.636933 23 1 0 -0.492029 1.148343 2.399659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9848311 1.1574686 1.0532459 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 671.5506128191 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= 7.31D-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= 0.999856 0.012403 -0.010723 -0.004455 Ang= 1.95 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) = -500.550153218 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0096 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 0.008078351 -0.001785588 -0.002005796 2 8 -0.002305435 -0.000696630 0.000387988 3 6 0.000072802 -0.000176287 -0.000457668 4 6 0.000414444 -0.001524853 -0.001253633 5 1 0.000652878 0.000814342 -0.000949611 6 1 0.001001108 -0.000566838 0.000105295 7 1 0.000905515 -0.000599687 -0.000019784 8 1 0.000774328 -0.000744314 -0.000977908 9 8 0.000958673 0.004891331 0.001114688 10 6 0.007773005 0.004304530 -0.004768172 11 1 -0.010027846 -0.003313556 0.004685074 12 6 0.010593366 -0.005675372 0.011283879 13 1 -0.003932827 -0.001967442 0.001316451 14 6 -0.006556532 0.039293627 -0.002041199 15 1 -0.001636043 0.001904964 -0.002044918 16 6 0.015297592 -0.030554379 -0.004288151 17 1 -0.000240953 -0.003701678 0.002778118 18 6 -0.020479081 0.010959854 0.008085115 19 1 0.001966989 -0.004552675 0.000585567 20 1 0.007792611 0.014402363 -0.011594200 21 6 -0.032695910 -0.027571568 0.015889325 22 1 0.002640624 0.003874807 0.003817738 23 1 0.018952341 0.002985049 -0.019648198 ------------------------------------------------------------------- Cartesian Forces: Max 0.039293627 RMS 0.010326074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034258309 RMS 0.004496515 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.40D-02 DEPred=-4.58D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 1.4270D+00 2.1080D+00 Trust test= 7.44D-01 RLast= 7.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00289 0.00491 0.00836 Eigenvalues --- 0.00981 0.01432 0.02561 0.02775 0.03252 Eigenvalues --- 0.03894 0.04216 0.04362 0.04999 0.05105 Eigenvalues --- 0.05142 0.05382 0.05680 0.06261 0.06599 Eigenvalues --- 0.06807 0.07410 0.08040 0.08364 0.08578 Eigenvalues --- 0.09317 0.09603 0.09668 0.10363 0.10689 Eigenvalues --- 0.11903 0.12150 0.13246 0.15068 0.15982 Eigenvalues --- 0.16186 0.18839 0.21122 0.24384 0.24949 Eigenvalues --- 0.25353 0.25741 0.26420 0.27868 0.28011 Eigenvalues --- 0.28429 0.29129 0.29717 0.31530 0.31536 Eigenvalues --- 0.31620 0.31809 0.37037 0.37207 0.37221 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37381 Eigenvalues --- 0.38994 0.39774 0.57493 RFO step: Lambda=-3.63707368D-02 EMin= 2.35121953D-03 Quartic linear search produced a step of 0.30194. Iteration 1 RMS(Cart)= 0.06207933 RMS(Int)= 0.01150448 Iteration 2 RMS(Cart)= 0.00987764 RMS(Int)= 0.00331103 Iteration 3 RMS(Cart)= 0.00018112 RMS(Int)= 0.00330431 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00330431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 -0.00235 0.00069 -0.00601 -0.00517 2.70295 R2 2.91488 -0.00721 0.01356 -0.01042 0.00203 2.91691 R3 2.07114 0.00016 0.00040 0.00079 0.00119 2.07233 R4 2.92604 -0.00034 0.00145 -0.00073 0.00110 2.92714 R5 2.66650 0.00085 -0.00064 0.00269 0.00220 2.66871 R6 2.07745 0.00051 0.00129 0.00204 0.00333 2.08079 R7 2.08009 0.00043 0.00114 0.00175 0.00289 2.08298 R8 2.66183 0.00296 -0.00356 0.01122 0.00762 2.66945 R9 2.07259 0.00028 0.00073 0.00123 0.00196 2.07456 R10 2.67962 0.00394 -0.00129 0.01300 0.01153 2.69115 R11 2.88893 0.00277 0.00343 0.01769 0.01998 2.90891 R12 2.07159 -0.00111 -0.00061 -0.00294 -0.00355 2.06804 R13 2.87469 -0.00111 -0.00222 -0.00146 -0.00576 2.86892 R14 2.93008 -0.00123 -0.00157 -0.00159 -0.00411 2.92597 R15 2.06752 -0.00071 -0.00065 -0.00196 -0.00261 2.06491 R16 2.90564 -0.00240 -0.01110 -0.01952 -0.03030 2.87534 R17 3.00267 -0.01156 -0.01625 -0.04993 -0.06327 2.93940 R18 2.05351 -0.00062 0.00038 -0.00136 -0.00097 2.05254 R19 2.61423 -0.03426 0.06993 -0.12378 -0.05599 2.55823 R20 2.05605 -0.00112 0.00068 -0.00256 -0.00189 2.05417 R21 2.07075 0.00125 -0.00151 0.00314 0.00163 2.07238 R22 2.06426 0.00081 0.00119 0.00238 0.00357 2.06783 R23 3.04472 -0.02248 -0.00255 -0.07635 -0.07555 2.96917 R24 2.08248 -0.00035 -0.00436 -0.00160 -0.00596 2.07652 R25 2.06625 -0.00006 0.00032 -0.00009 0.00023 2.06648 A1 1.83391 0.00228 -0.00265 0.00708 0.00390 1.83781 A2 1.89046 -0.00084 0.00028 -0.00023 -0.00003 1.89043 A3 1.94036 0.00088 -0.00061 0.00431 0.00427 1.94464 A4 1.95140 -0.00025 0.00160 -0.00154 0.00046 1.95186 A5 1.96088 -0.00437 0.00204 -0.02736 -0.02518 1.93570 A6 1.88608 0.00235 -0.00070 0.01798 0.01666 1.90274 A7 1.91912 -0.00028 0.00272 -0.00143 0.00147 1.92059 A8 1.91840 -0.00073 0.00153 -0.00585 -0.00434 1.91406 A9 1.91579 -0.00030 0.00076 -0.00414 -0.00335 1.91244 A10 1.90204 -0.00033 -0.00116 0.00137 0.00015 1.90219 A11 1.91331 -0.00055 -0.00132 -0.00505 -0.00641 1.90690 A12 1.90687 0.00067 0.00000 0.00587 0.00586 1.91273 A13 1.90731 0.00127 0.00018 0.00797 0.00818 1.91550 A14 1.95521 -0.00105 0.00284 -0.01010 -0.00776 1.94745 A15 1.84198 0.00133 -0.00453 0.00141 -0.00216 1.83981 A16 1.90092 -0.00165 0.00635 -0.00092 0.00448 1.90541 A17 1.89474 -0.00030 -0.00216 0.00130 -0.00100 1.89375 A18 1.90826 0.00153 0.00006 0.00714 0.00793 1.91618 A19 1.96286 0.00008 -0.00258 0.00065 -0.00217 1.96069 A20 1.92761 -0.00300 0.00561 -0.00842 -0.00337 1.92424 A21 1.82196 -0.00076 -0.00019 0.02233 0.02198 1.84394 A22 1.84263 0.00153 0.00140 0.00573 0.00773 1.85036 A23 1.93637 -0.00086 -0.01236 -0.02185 -0.03451 1.90185 A24 2.05438 0.00010 0.00086 -0.02276 -0.02245 2.03193 A25 1.92140 0.00206 0.00820 0.00890 0.01743 1.93883 A26 1.88434 -0.00211 0.00050 0.00605 0.00684 1.89118 A27 1.91311 -0.00133 0.00550 -0.00553 0.00039 1.91350 A28 1.85431 0.00023 0.00090 0.00046 0.00109 1.85540 A29 1.95105 0.00049 -0.01007 -0.00377 -0.01301 1.93804 A30 2.00298 0.00080 -0.00176 -0.00152 -0.00432 1.99866 A31 1.92497 -0.00052 0.00189 -0.00620 -0.00592 1.91905 A32 1.81561 0.00049 0.00273 0.01760 0.02202 1.83763 A33 2.12668 0.00121 0.01229 0.00378 0.01669 2.14337 A34 1.97367 0.00301 -0.00292 0.01955 0.01542 1.98909 A35 2.18174 -0.00424 -0.00934 -0.02313 -0.03190 2.14985 A36 2.00514 0.00187 -0.00702 -0.00036 -0.00663 1.99851 A37 2.09186 0.00284 0.01289 0.02001 0.03201 2.12387 A38 2.18590 -0.00467 -0.00561 -0.01882 -0.02527 2.16063 A39 1.84997 0.00270 -0.00072 0.03634 0.03186 1.88183 A40 1.98380 -0.00134 -0.00599 -0.02852 -0.04677 1.93703 A41 1.87152 0.00064 0.00538 0.00905 0.01550 1.88703 A42 1.77598 0.00367 0.00184 0.05336 0.06177 1.83774 A43 1.79909 -0.00096 0.04278 0.02944 0.07060 1.86968 A44 2.14860 -0.00339 -0.03022 -0.07106 -0.10551 2.04309 A45 1.92762 0.00080 0.01092 -0.00556 0.00132 1.92894 A46 1.69902 0.00475 0.04858 0.09159 0.13956 1.83858 A47 2.15608 -0.00706 -0.03041 -0.07678 -0.11867 2.03741 A48 1.73241 0.00002 -0.00061 0.05379 0.04754 1.77995 A49 2.10160 0.00246 0.00105 -0.01766 -0.04290 2.05870 A50 1.69608 0.00322 0.00073 0.06866 0.08079 1.77686 D1 0.01115 -0.00057 0.00004 -0.00381 -0.00380 0.00734 D2 2.09910 -0.00007 0.00062 -0.00194 -0.00119 2.09791 D3 -2.11433 0.00280 -0.00043 0.02245 0.02181 -2.09252 D4 2.04371 0.00010 -0.00385 -0.00198 -0.00566 2.03806 D5 -0.01509 0.00021 -0.00003 0.00095 0.00089 -0.01420 D6 -2.12631 0.00023 0.00216 -0.00013 0.00232 -2.12399 D7 -0.00317 -0.00011 -0.00344 -0.00509 -0.00817 -0.01133 D8 -2.06197 0.00000 0.00038 -0.00216 -0.00161 -2.06359 D9 2.10999 0.00002 0.00257 -0.00324 -0.00019 2.10981 D10 -2.12742 0.00019 -0.00514 -0.00756 -0.01198 -2.13939 D11 2.09697 0.00030 -0.00133 -0.00463 -0.00543 2.09154 D12 -0.01425 0.00032 0.00087 -0.00571 -0.00400 -0.01825 D13 -1.06409 -0.00121 -0.00081 -0.02591 -0.02647 -1.09056 D14 3.04201 -0.00170 -0.00241 -0.01408 -0.01599 3.02602 D15 1.00497 0.00036 0.00257 -0.01347 -0.01107 0.99390 D16 -3.11382 -0.00183 0.00162 -0.01992 -0.01795 -3.13177 D17 0.99227 -0.00233 0.00002 -0.00809 -0.00747 0.98481 D18 -1.04477 -0.00027 0.00500 -0.00748 -0.00255 -1.04732 D19 1.00830 -0.00026 -0.00126 -0.01252 -0.01339 0.99490 D20 -1.16880 -0.00076 -0.00286 -0.00069 -0.00291 -1.17170 D21 3.07735 0.00130 0.00212 -0.00008 0.00201 3.07936 D22 2.08621 0.00092 0.00020 0.00988 0.01007 2.09628 D23 -2.09124 -0.00042 0.00002 -0.00269 -0.00263 -2.09387 D24 -0.00303 0.00075 -0.00001 0.00539 0.00544 0.00241 D25 -0.00741 -0.00055 -0.00010 -0.00465 -0.00481 -0.01222 D26 -2.10378 0.00014 -0.00127 -0.00188 -0.00313 -2.10691 D27 2.08606 -0.00036 0.00024 -0.00408 -0.00388 2.08217 D28 0.01388 0.00019 0.00009 0.00215 0.00230 0.01618 D29 -2.08508 0.00084 0.00042 0.01257 0.01309 -2.07199 D30 2.08424 -0.00093 0.00354 0.00227 0.00520 2.08944 D31 -3.13680 0.00093 -0.00723 0.00790 0.00159 -3.13521 D32 -0.96319 0.00126 -0.00557 0.00303 -0.00274 -0.96594 D33 1.00642 0.00220 -0.00676 0.02224 0.01750 1.02392 D34 -0.99515 -0.00044 0.00021 -0.00063 -0.00007 -0.99523 D35 1.17845 -0.00012 0.00187 -0.00550 -0.00441 1.17404 D36 -3.13512 0.00083 0.00068 0.01371 0.01583 -3.11929 D37 1.11096 0.00029 -0.00420 0.00636 0.00271 1.11367 D38 -2.99862 0.00061 -0.00254 0.00149 -0.00163 -3.00025 D39 -1.02900 0.00155 -0.00373 0.02070 0.01861 -1.01039 D40 2.20365 -0.00106 0.00279 -0.01110 -0.00871 2.19494 D41 -0.98579 -0.00172 0.00298 -0.00762 -0.00472 -0.99051 D42 0.17970 -0.00126 0.00154 -0.03056 -0.02908 0.15062 D43 -3.00974 -0.00192 0.00173 -0.02708 -0.02509 -3.03483 D44 -2.00750 -0.00230 -0.01063 -0.03050 -0.04143 -2.04893 D45 1.08624 -0.00297 -0.01044 -0.02702 -0.03744 1.04880 D46 2.95025 0.00505 0.04975 0.10662 0.15830 3.10855 D47 -1.39705 0.01035 0.04864 0.17764 0.22672 -1.17033 D48 1.03743 0.00470 0.00046 0.05404 0.05514 1.09257 D49 -1.32501 0.00485 0.04740 0.12640 0.17482 -1.15019 D50 0.61087 0.01015 0.04629 0.19742 0.24325 0.85412 D51 3.04536 0.00450 -0.00188 0.07382 0.07166 3.11702 D52 0.93901 0.00489 0.05460 0.10805 0.16368 1.10269 D53 2.87489 0.01020 0.05349 0.17906 0.23210 3.10699 D54 -0.97381 0.00455 0.00531 0.05547 0.06052 -0.91329 D55 1.04372 0.00160 -0.00312 0.01152 0.00928 1.05299 D56 -2.07367 -0.00040 -0.01049 -0.02394 -0.03443 -2.10810 D57 -3.12250 0.00058 0.00338 0.00391 0.00788 -3.11463 D58 0.04330 -0.00142 -0.00399 -0.03155 -0.03583 0.00747 D59 -1.01779 0.00072 0.00660 0.00742 0.01320 -1.00459 D60 2.14801 -0.00128 -0.00077 -0.02804 -0.03050 2.11751 D61 -0.97694 -0.00199 0.00831 0.00646 0.01286 -0.96407 D62 -2.77079 -0.00414 -0.01025 -0.08860 -0.10312 -2.87392 D63 1.70273 -0.00943 -0.04249 -0.21617 -0.24949 1.45324 D64 -3.11012 -0.00026 0.00685 0.02050 0.02523 -3.08489 D65 1.37921 -0.00241 -0.01170 -0.07455 -0.09076 1.28845 D66 -0.43045 -0.00770 -0.04394 -0.20213 -0.23713 -0.66757 D67 1.01671 -0.00123 0.00629 0.01497 0.02019 1.03690 D68 -0.77715 -0.00338 -0.01226 -0.08008 -0.09579 -0.87294 D69 -2.58681 -0.00867 -0.04450 -0.20766 -0.24216 -2.82897 D70 -0.01849 -0.00123 -0.00097 -0.01405 -0.01503 -0.03352 D71 3.09740 0.00102 0.00744 0.02424 0.03064 3.12804 D72 3.07348 -0.00174 -0.00005 -0.00952 -0.00945 3.06403 D73 -0.09382 0.00051 0.00836 0.02877 0.03622 -0.05760 D74 -0.05908 -0.00091 -0.00477 -0.03434 -0.03912 -0.09820 D75 1.71210 0.00449 0.04971 0.08679 0.13763 1.84973 D76 -2.75534 0.00914 0.05053 0.19846 0.24966 -2.50567 D77 -2.00701 -0.00374 -0.02167 -0.09062 -0.11510 -2.12211 D78 -0.23582 0.00166 0.03281 0.03050 0.06165 -0.17418 D79 1.57992 0.00631 0.03363 0.14217 0.17368 1.75360 D80 2.29255 -0.00595 -0.04644 -0.14615 -0.18858 2.10398 D81 -2.21944 -0.00054 0.00804 -0.02503 -0.01183 -2.23127 D82 -0.40370 0.00411 0.00886 0.08665 0.10020 -0.30350 Item Value Threshold Converged? Maximum Force 0.034258 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.406528 0.001800 NO RMS Displacement 0.068834 0.001200 NO Predicted change in Energy=-2.406206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.166608 1.313694 0.031270 2 8 0 -2.737945 1.368609 0.073367 3 6 0 -2.304927 2.712793 0.068320 4 6 0 -4.629614 2.785506 -0.013291 5 1 0 -4.463935 0.765125 -0.870545 6 1 0 -1.723344 2.918213 0.980459 7 1 0 -1.671161 2.893304 -0.815277 8 1 0 -5.161607 3.013375 -0.946158 9 8 0 -3.434873 3.559506 0.026307 10 6 0 -4.741788 0.590680 1.274547 11 1 0 -4.355248 -0.432011 1.226435 12 6 0 -5.547039 3.063526 1.191104 13 1 0 -5.884680 4.102389 1.163407 14 6 0 -6.249466 0.747663 1.190261 15 1 0 -6.931878 -0.096651 1.224755 16 6 0 -6.665468 2.034152 1.122815 17 1 0 -7.708899 2.328938 1.045595 18 6 0 -4.246842 1.313803 2.551080 19 1 0 -4.691625 0.808549 3.416839 20 1 0 -3.165648 1.197507 2.673043 21 6 0 -4.810306 2.780382 2.531446 22 1 0 -5.600893 2.731271 3.293040 23 1 0 -4.173549 3.579445 2.921140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430338 0.000000 3 C 2.329100 1.412218 0.000000 4 C 1.543565 2.365063 2.327256 0.000000 5 H 1.096632 2.057719 3.055518 2.200972 0.000000 6 H 3.073268 2.062402 1.101106 3.074338 3.946244 7 H 3.072306 2.062138 1.102264 3.067124 3.511665 8 H 2.198705 3.101423 3.046331 1.097807 2.355227 9 O 2.362018 2.299555 1.412610 1.424096 3.109964 10 C 1.548974 2.462396 3.449150 2.547228 2.170035 11 H 2.124027 2.680945 3.928719 3.458990 2.417079 12 C 2.512512 3.465991 3.448906 1.539328 3.272027 13 H 3.465591 4.308559 3.993097 2.166561 4.158462 14 C 2.449888 3.736818 4.547513 2.867972 2.726783 15 H 3.325687 4.589309 5.535250 3.891016 3.350176 16 C 2.820431 4.119433 4.537271 2.449484 3.229654 17 H 3.821963 5.155371 5.505027 3.288113 4.080061 18 C 2.521087 2.901522 3.448522 2.981346 3.472131 19 H 3.463075 3.912714 4.531562 3.959545 4.293645 20 H 2.827434 2.640174 3.133930 3.446930 3.798621 21 C 2.969242 3.511400 3.514041 2.551149 3.969229 22 H 3.834820 4.518807 4.611134 3.446469 4.742768 23 H 3.672196 3.880536 3.518724 3.073958 4.730919 6 7 8 9 10 6 H 0.000000 7 H 1.796666 0.000000 8 H 3.942405 3.494962 0.000000 9 O 2.061794 2.064647 2.055615 0.000000 10 C 3.822944 4.370148 3.313190 3.475638 0.000000 11 H 4.267484 4.736098 4.152235 4.268443 1.094360 12 C 3.832249 4.367720 2.172318 2.462518 2.601991 13 H 4.330410 4.809450 2.481744 2.754863 3.694678 14 C 5.024051 5.439378 3.298663 4.145260 1.518170 15 H 6.023115 6.385664 4.185569 5.199308 2.295952 16 C 5.022591 5.425628 2.738819 3.737081 2.409809 17 H 6.014845 6.343156 3.305183 4.562953 3.446405 18 C 3.377724 4.523418 3.994498 3.475191 1.548359 19 H 4.381475 5.601804 4.910996 4.543446 2.153926 20 H 2.811746 4.156633 4.514404 3.557631 2.192772 21 C 3.457440 4.589938 3.503060 2.962190 2.525725 22 H 4.518668 5.687470 4.271225 4.006141 3.065046 23 H 3.194835 4.549015 4.031462 2.987658 3.459317 11 12 13 14 15 11 H 0.000000 12 C 3.693290 0.000000 13 H 4.785803 1.092705 0.000000 14 C 2.231815 2.420047 3.374608 0.000000 15 H 2.598363 3.450453 4.328085 1.086159 0.000000 16 C 3.380800 1.521563 2.211081 1.353759 2.149811 17 H 4.347702 2.287887 2.546916 2.156689 2.553301 18 C 2.194151 2.569353 3.519141 2.486533 3.310277 19 H 2.539685 3.281852 4.165419 2.718129 3.262415 20 H 2.482569 3.368856 4.255640 3.451222 4.237554 21 C 3.497084 1.555462 2.184836 2.828765 3.806026 22 H 3.978547 2.128715 2.548693 2.962606 3.747862 23 H 4.358533 2.268407 2.508199 3.914634 4.898957 16 17 18 19 20 16 C 0.000000 17 H 1.087019 0.000000 18 C 2.899758 3.909325 0.000000 19 H 3.265073 4.127751 1.096655 0.000000 20 H 3.918152 4.956798 1.094248 1.741587 0.000000 21 C 2.445961 3.288373 1.571220 2.164748 2.287016 22 H 2.515785 3.107503 2.095990 2.130483 2.944018 23 H 3.439703 4.192867 2.296834 2.862164 2.598277 21 22 23 21 C 0.000000 22 H 1.098848 0.000000 23 H 1.093536 1.701475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448632 -0.722308 -0.826940 2 8 0 1.668416 -1.135167 -0.204410 3 6 0 2.396576 -0.005753 0.229833 4 6 0 0.460380 0.819884 -0.762935 5 1 0 0.448642 -1.087606 -1.860941 6 1 0 2.544899 -0.057031 1.319698 7 1 0 3.378708 0.015047 -0.270137 8 1 0 0.478145 1.265523 -1.766066 9 8 0 1.670758 1.161783 -0.094998 10 6 0 -0.785940 -1.296804 -0.088628 11 1 0 -0.703535 -2.384410 -0.177771 12 6 0 -0.785823 1.303669 0.000257 13 1 0 -0.788475 2.395477 0.044440 14 6 0 -1.998766 -0.655679 -0.738899 15 1 0 -2.821629 -1.234310 -1.148562 16 6 0 -1.985547 0.697767 -0.712975 17 1 0 -2.767394 1.318409 -1.143240 18 6 0 -0.736590 -0.854082 1.394267 19 1 0 -1.634672 -1.241503 1.890259 20 1 0 0.104916 -1.321214 1.914876 21 6 0 -0.823332 0.714099 1.439167 22 1 0 -1.851055 0.875726 1.792902 23 1 0 -0.239486 1.238202 2.200916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0191598 1.1663576 1.0629547 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 674.6718761043 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= 7.08D-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= 0.999630 0.023551 -0.011246 -0.007614 Ang= 3.12 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) = -500.574369862 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 0.004498317 -0.001148504 -0.001344129 2 8 -0.001440015 -0.000106375 -0.000159732 3 6 0.000012382 0.000003878 -0.000575451 4 6 0.001561296 0.000582998 -0.000865199 5 1 0.000440224 0.000616233 0.000014959 6 1 -0.000324991 -0.000022174 -0.000412008 7 1 -0.000582336 -0.000022434 0.000393193 8 1 0.000503823 0.000189667 0.000793393 9 8 0.001430332 0.001479263 0.001193967 10 6 0.005077348 0.002168732 -0.005538931 11 1 -0.006903785 -0.002765033 0.004575922 12 6 0.002652728 -0.000593202 0.002701711 13 1 -0.003733671 -0.000507435 -0.000415354 14 6 -0.002736499 0.013288538 -0.000414103 15 1 0.000646676 -0.000916860 -0.001836853 16 6 0.004592463 -0.011434242 -0.001903986 17 1 0.000014545 -0.000416569 0.001449073 18 6 -0.004642394 0.002359248 0.004179858 19 1 0.002602484 -0.001767989 -0.000478422 20 1 0.001223641 0.006597524 -0.005587617 21 6 -0.013551755 -0.012720856 0.018491528 22 1 -0.002003022 0.007261965 -0.002058954 23 1 0.010662207 -0.002126373 -0.012202867 ------------------------------------------------------------------- Cartesian Forces: Max 0.018491528 RMS 0.004958961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009449282 RMS 0.001865552 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.42D-02 DEPred=-2.41D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.63D-01 DXNew= 2.4000D+00 2.5903D+00 Trust test= 1.01D+00 RLast= 8.63D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00288 0.00499 0.00840 Eigenvalues --- 0.00962 0.01574 0.02742 0.03053 0.03308 Eigenvalues --- 0.03968 0.04324 0.04399 0.04974 0.05076 Eigenvalues --- 0.05078 0.05196 0.05523 0.06380 0.06596 Eigenvalues --- 0.07139 0.07451 0.08030 0.08344 0.08486 Eigenvalues --- 0.08971 0.09369 0.09640 0.10010 0.10537 Eigenvalues --- 0.11917 0.12156 0.12336 0.14993 0.15870 Eigenvalues --- 0.16170 0.18991 0.21031 0.24045 0.24898 Eigenvalues --- 0.25029 0.25654 0.26394 0.27871 0.28031 Eigenvalues --- 0.28428 0.29141 0.29690 0.31531 0.31537 Eigenvalues --- 0.31633 0.31822 0.37036 0.37205 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37392 Eigenvalues --- 0.38996 0.39767 0.55672 RFO step: Lambda=-6.38124079D-03 EMin= 2.35893475D-03 Quartic linear search produced a step of 0.75712. Iteration 1 RMS(Cart)= 0.06134047 RMS(Int)= 0.01744804 Iteration 2 RMS(Cart)= 0.01485961 RMS(Int)= 0.00475920 Iteration 3 RMS(Cart)= 0.00053357 RMS(Int)= 0.00471998 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00471998 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00471998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70295 -0.00164 -0.00392 -0.00359 -0.00739 2.69556 R2 2.91691 -0.00216 0.00154 0.00047 0.00078 2.91769 R3 2.07233 -0.00044 0.00090 -0.00258 -0.00168 2.07066 R4 2.92714 0.00088 0.00083 0.00714 0.00786 2.93499 R5 2.66871 0.00030 0.00167 0.00067 0.00266 2.67137 R6 2.08079 -0.00052 0.00252 -0.00453 -0.00200 2.07879 R7 2.08298 -0.00065 0.00219 -0.00497 -0.00278 2.08020 R8 2.66945 -0.00031 0.00577 -0.00528 0.00059 2.67003 R9 2.07456 -0.00088 0.00148 -0.00515 -0.00367 2.07089 R10 2.69115 0.00122 0.00873 0.00047 0.00894 2.70009 R11 2.90891 0.00087 0.01513 -0.00012 0.01442 2.92333 R12 2.06804 -0.00006 -0.00269 0.00149 -0.00120 2.06684 R13 2.86892 -0.00012 -0.00436 -0.00570 -0.01242 2.85651 R14 2.92597 0.00091 -0.00311 0.01167 0.00676 2.93273 R15 2.06491 0.00068 -0.00197 0.00416 0.00219 2.06710 R16 2.87534 0.00054 -0.02294 0.01455 -0.00860 2.86674 R17 2.93940 -0.00148 -0.04790 0.03284 -0.01061 2.92879 R18 2.05254 0.00025 -0.00073 0.00207 0.00134 2.05388 R19 2.55823 -0.00945 -0.04239 0.01077 -0.03475 2.52348 R20 2.05417 -0.00023 -0.00143 0.00053 -0.00090 2.05327 R21 2.07238 -0.00062 0.00124 -0.00388 -0.00264 2.06974 R22 2.06783 -0.00011 0.00270 -0.00308 -0.00037 2.06745 R23 2.96917 -0.00658 -0.05720 0.01693 -0.03605 2.93312 R24 2.07652 -0.00031 -0.00451 0.00138 -0.00313 2.07339 R25 2.06648 0.00031 0.00018 0.00061 0.00079 2.06727 A1 1.83781 0.00073 0.00295 -0.00191 0.00059 1.83840 A2 1.89043 -0.00038 -0.00002 -0.00238 -0.00266 1.88777 A3 1.94464 0.00064 0.00324 0.00735 0.01180 1.95644 A4 1.95186 -0.00019 0.00035 -0.00160 -0.00056 1.95130 A5 1.93570 -0.00171 -0.01907 -0.00316 -0.02274 1.91296 A6 1.90274 0.00092 0.01261 0.00173 0.01352 1.91626 A7 1.92059 -0.00036 0.00111 -0.00145 -0.00035 1.92024 A8 1.91406 -0.00016 -0.00328 0.00260 -0.00069 1.91337 A9 1.91244 0.00006 -0.00253 0.00468 0.00215 1.91459 A10 1.90219 0.00047 0.00011 0.00495 0.00505 1.90724 A11 1.90690 0.00013 -0.00485 0.00601 0.00112 1.90802 A12 1.91273 -0.00029 0.00443 -0.00932 -0.00499 1.90774 A13 1.91550 -0.00022 0.00620 -0.00895 -0.00266 1.91283 A14 1.94745 -0.00023 -0.00587 0.00750 0.00085 1.94830 A15 1.83981 0.00042 -0.00164 0.00346 0.00284 1.84266 A16 1.90541 0.00013 0.00339 0.00343 0.00611 1.91152 A17 1.89375 -0.00002 -0.00076 -0.00072 -0.00158 1.89217 A18 1.91618 -0.00018 0.00600 -0.00841 -0.00141 1.91477 A19 1.96069 -0.00010 -0.00165 -0.00464 -0.00681 1.95388 A20 1.92424 -0.00126 -0.00255 -0.00539 -0.00877 1.91547 A21 1.84394 0.00112 0.01664 0.03869 0.05555 1.89949 A22 1.85036 0.00075 0.00585 0.00236 0.00940 1.85976 A23 1.90185 -0.00072 -0.02613 0.00160 -0.02473 1.87713 A24 2.03193 -0.00115 -0.01700 -0.03608 -0.05411 1.97782 A25 1.93883 0.00038 0.01319 -0.01211 0.00150 1.94033 A26 1.89118 -0.00033 0.00518 0.00872 0.01379 1.90497 A27 1.91350 -0.00097 0.00030 -0.00803 -0.00687 1.90663 A28 1.85540 0.00036 0.00083 0.01107 0.01120 1.86660 A29 1.93804 -0.00053 -0.00985 -0.01396 -0.02353 1.91451 A30 1.99866 0.00027 -0.00327 -0.01441 -0.01919 1.97946 A31 1.91905 0.00052 -0.00448 0.01869 0.01173 1.93078 A32 1.83763 0.00037 0.01667 0.00610 0.02636 1.86399 A33 2.14337 -0.00159 0.01263 -0.02459 -0.01164 2.13173 A34 1.98909 0.00130 0.01167 -0.00478 0.00562 1.99471 A35 2.14985 0.00029 -0.02415 0.03072 0.00688 2.15673 A36 1.99851 -0.00002 -0.00502 0.00130 -0.00302 1.99549 A37 2.12387 0.00040 0.02423 -0.01719 0.00633 2.13020 A38 2.16063 -0.00040 -0.01913 0.01649 -0.00331 2.15732 A39 1.88183 0.00105 0.02412 0.01936 0.03787 1.91970 A40 1.93703 -0.00094 -0.03541 -0.01993 -0.06623 1.87080 A41 1.88703 0.00023 0.01174 0.00507 0.01975 1.90678 A42 1.83774 0.00145 0.04676 -0.00572 0.04820 1.88594 A43 1.86968 -0.00019 0.05345 -0.00010 0.05009 1.91977 A44 2.04309 -0.00134 -0.07988 0.00370 -0.08297 1.96012 A45 1.92894 0.00007 0.00100 -0.01365 -0.01957 1.90937 A46 1.83858 -0.00168 0.10566 -0.05767 0.04323 1.88181 A47 2.03741 -0.00237 -0.08985 0.00418 -0.11374 1.92367 A48 1.77995 0.00448 0.03599 0.11099 0.14315 1.92310 A49 2.05870 -0.00170 -0.03248 -0.05499 -0.12244 1.93626 A50 1.77686 0.00265 0.06116 0.03384 0.11194 1.88880 D1 0.00734 -0.00008 -0.00288 0.00059 -0.00245 0.00489 D2 2.09791 -0.00011 -0.00090 -0.00351 -0.00413 2.09378 D3 -2.09252 0.00118 0.01652 0.00155 0.01820 -2.07432 D4 2.03806 0.00000 -0.00428 -0.00706 -0.01113 2.02692 D5 -0.01420 -0.00010 0.00068 -0.01213 -0.01137 -0.02557 D6 -2.12399 -0.00029 0.00176 -0.01044 -0.00818 -2.13217 D7 -0.01133 0.00011 -0.00618 -0.00226 -0.00802 -0.01935 D8 -2.06359 0.00001 -0.00122 -0.00733 -0.00826 -2.07184 D9 2.10981 -0.00017 -0.00014 -0.00563 -0.00507 2.10474 D10 -2.13939 0.00027 -0.00907 -0.00111 -0.00892 -2.14832 D11 2.09154 0.00018 -0.00411 -0.00618 -0.00916 2.08238 D12 -0.01825 -0.00001 -0.00303 -0.00448 -0.00597 -0.02423 D13 -1.09056 -0.00086 -0.02004 -0.00933 -0.02923 -1.11979 D14 3.02602 -0.00052 -0.01210 0.01083 -0.00119 3.02483 D15 0.99390 -0.00017 -0.00838 -0.00136 -0.00989 0.98401 D16 -3.13177 -0.00109 -0.01359 -0.00957 -0.02281 3.12860 D17 0.98481 -0.00074 -0.00565 0.01059 0.00522 0.99003 D18 -1.04732 -0.00039 -0.00193 -0.00160 -0.00347 -1.05079 D19 0.99490 -0.00034 -0.01014 -0.00662 -0.01609 0.97881 D20 -1.17170 0.00001 -0.00220 0.01353 0.01194 -1.15976 D21 3.07936 0.00035 0.00152 0.00134 0.00324 3.08260 D22 2.09628 0.00009 0.00762 0.00468 0.01240 2.10868 D23 -2.09387 0.00019 -0.00199 0.01655 0.01468 -2.07919 D24 0.00241 0.00025 0.00412 0.01147 0.01583 0.01824 D25 -0.01222 -0.00030 -0.00364 -0.01983 -0.02349 -0.03571 D26 -2.10691 -0.00022 -0.00237 -0.02040 -0.02270 -2.12962 D27 2.08217 -0.00007 -0.00294 -0.01648 -0.01938 2.06279 D28 0.01618 0.00024 0.00174 0.01946 0.02112 0.03730 D29 -2.07199 0.00030 0.00991 0.00917 0.01939 -2.05260 D30 2.08944 0.00060 0.00394 0.02325 0.02657 2.11602 D31 -3.13521 0.00064 0.00121 0.02920 0.03168 -3.10353 D32 -0.96594 0.00061 -0.00208 0.01384 0.01125 -0.95469 D33 1.02392 0.00098 0.01325 0.02027 0.03666 1.06058 D34 -0.99523 0.00032 -0.00006 0.03533 0.03581 -0.95941 D35 1.17404 0.00029 -0.00334 0.01997 0.01538 1.18942 D36 -3.11929 0.00066 0.01198 0.02640 0.04080 -3.07849 D37 1.11367 0.00010 0.00205 0.02551 0.02838 1.14204 D38 -3.00025 0.00008 -0.00123 0.01014 0.00794 -2.99230 D39 -1.01039 0.00045 0.01409 0.01658 0.03336 -0.97703 D40 2.19494 -0.00048 -0.00660 -0.05647 -0.06360 2.13134 D41 -0.99051 -0.00044 -0.00357 -0.02205 -0.02628 -1.01679 D42 0.15062 -0.00175 -0.02202 -0.08594 -0.10779 0.04283 D43 -3.03483 -0.00171 -0.01900 -0.05152 -0.07047 -3.10530 D44 -2.04893 -0.00109 -0.03137 -0.04913 -0.08069 -2.12963 D45 1.04880 -0.00106 -0.02835 -0.01470 -0.04337 1.00543 D46 3.10855 0.00237 0.11985 -0.00266 0.11915 -3.05549 D47 -1.17033 0.00420 0.17166 -0.00904 0.16114 -1.00920 D48 1.09257 0.00194 0.04175 -0.01513 0.02629 1.11887 D49 -1.15019 0.00352 0.13236 0.03837 0.17253 -0.97766 D50 0.85412 0.00535 0.18417 0.03199 0.21452 1.06863 D51 3.11702 0.00308 0.05426 0.02590 0.07967 -3.08649 D52 1.10269 0.00205 0.12393 -0.01093 0.11394 1.21663 D53 3.10699 0.00388 0.17573 -0.01731 0.15593 -3.02027 D54 -0.91329 0.00161 0.04582 -0.02340 0.02108 -0.89221 D55 1.05299 -0.00005 0.00702 -0.02931 -0.02159 1.03140 D56 -2.10810 -0.00050 -0.02607 0.00407 -0.02171 -2.12981 D57 -3.11463 -0.00086 0.00596 -0.04048 -0.03419 3.13437 D58 0.00747 -0.00130 -0.02712 -0.00710 -0.03431 -0.02684 D59 -1.00459 0.00021 0.01000 -0.02143 -0.01280 -1.01739 D60 2.11751 -0.00023 -0.02309 0.01195 -0.01292 2.10459 D61 -0.96407 -0.00057 0.00974 -0.03159 -0.02536 -0.98943 D62 -2.87392 -0.00492 -0.07808 -0.12482 -0.20697 -3.08089 D63 1.45324 -0.00588 -0.18890 -0.13064 -0.30920 1.14404 D64 -3.08489 0.00065 0.01910 -0.02485 -0.00904 -3.09393 D65 1.28845 -0.00369 -0.06871 -0.11807 -0.19066 1.09780 D66 -0.66757 -0.00466 -0.17953 -0.12390 -0.29288 -0.96045 D67 1.03690 -0.00020 0.01529 -0.02193 -0.00941 1.02749 D68 -0.87294 -0.00455 -0.07253 -0.11515 -0.19102 -1.06396 D69 -2.82897 -0.00551 -0.18335 -0.12098 -0.29325 -3.12221 D70 -0.03352 -0.00021 -0.01138 0.03187 0.02044 -0.01308 D71 3.12804 0.00024 0.02320 -0.00188 0.02044 -3.13471 D72 3.06403 -0.00022 -0.00715 0.06485 0.05784 3.12187 D73 -0.05760 0.00022 0.02742 0.03110 0.05784 0.00023 D74 -0.09820 -0.00044 -0.02962 0.03045 0.00362 -0.09458 D75 1.84973 -0.00014 0.10420 0.01402 0.12158 1.97132 D76 -2.50567 0.00524 0.18902 0.10326 0.28517 -2.22050 D77 -2.12211 -0.00168 -0.08714 0.00539 -0.08126 -2.20337 D78 -0.17418 -0.00138 0.04667 -0.01104 0.03671 -0.13747 D79 1.75360 0.00400 0.13150 0.07819 0.20029 1.95390 D80 2.10398 -0.00257 -0.14277 0.01051 -0.12527 1.97871 D81 -2.23127 -0.00227 -0.00896 -0.00591 -0.00730 -2.23857 D82 -0.30350 0.00311 0.07587 0.08332 0.15628 -0.14721 Item Value Threshold Converged? Maximum Force 0.009449 0.000450 NO RMS Force 0.001866 0.000300 NO Maximum Displacement 0.468886 0.001800 NO RMS Displacement 0.071375 0.001200 NO Predicted change in Energy=-1.097836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.160557 1.307513 0.039249 2 8 0 -2.736687 1.366730 0.100764 3 6 0 -2.308914 2.713857 0.125360 4 6 0 -4.629819 2.778303 0.018545 5 1 0 -4.441052 0.777913 -0.878086 6 1 0 -1.729905 2.901025 1.041776 7 1 0 -1.677395 2.918702 -0.752687 8 1 0 -5.140148 3.026317 -0.918992 9 8 0 -3.438483 3.562388 0.105023 10 6 0 -4.768951 0.583703 1.271390 11 1 0 -4.439586 -0.459239 1.266395 12 6 0 -5.578930 3.034965 1.212861 13 1 0 -5.939164 4.066991 1.171736 14 6 0 -6.268837 0.738090 1.164451 15 1 0 -6.937244 -0.118263 1.130215 16 6 0 -6.689172 2.004954 1.124712 17 1 0 -7.735472 2.289494 1.054941 18 6 0 -4.270452 1.322869 2.541678 19 1 0 -4.605174 0.792074 3.439346 20 1 0 -3.176853 1.298835 2.521498 21 6 0 -4.827979 2.771421 2.542765 22 1 0 -5.543958 2.900906 3.364004 23 1 0 -4.022607 3.500218 2.673016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426428 0.000000 3 C 2.326758 1.413628 0.000000 4 C 1.543975 2.362889 2.324255 0.000000 5 H 1.095745 2.051758 3.049721 2.200259 0.000000 6 H 3.074477 2.062322 1.100046 3.077590 3.942561 7 H 3.064178 2.063757 1.100793 3.054720 3.498072 8 H 2.198207 3.093664 3.033841 1.095866 2.354937 9 O 2.368582 2.305092 1.412921 1.428827 3.118485 10 C 1.553131 2.472568 3.450032 2.530859 2.182998 11 H 2.169137 2.755489 3.988766 3.474910 2.475751 12 C 2.524527 3.478234 3.461037 1.546958 3.280413 13 H 3.472850 4.323684 4.013053 2.169090 4.155014 14 C 2.456658 3.742019 4.545807 2.856914 2.741230 15 H 3.306513 4.572707 5.518339 3.866538 3.326766 16 C 2.838758 4.132546 4.548397 2.462237 3.251288 17 H 3.843948 5.172021 5.521933 3.310308 4.107880 18 C 2.504888 2.883127 3.408969 2.934899 3.467112 19 H 3.467567 3.868799 4.466381 3.955704 4.320573 20 H 2.670077 2.461364 2.914976 3.250341 3.664251 21 C 2.975916 3.508565 3.491827 2.531997 3.978192 22 H 3.937854 4.569814 4.581410 3.470271 4.870198 23 H 3.429827 3.580760 3.169489 2.817106 4.494036 6 7 8 9 10 6 H 0.000000 7 H 1.795318 0.000000 8 H 3.935742 3.468415 0.000000 9 O 2.057704 2.061900 2.057096 0.000000 10 C 3.828642 4.371136 3.301806 3.464552 0.000000 11 H 4.322521 4.808001 4.173225 4.304006 1.093725 12 C 3.855152 4.370225 2.176557 2.467182 2.582281 13 H 4.369694 4.815044 2.468314 2.765123 3.675952 14 C 5.029438 5.432480 3.294034 4.136418 1.511598 15 H 6.019991 6.358811 4.161392 5.180688 2.283457 16 C 5.040253 5.429316 2.760323 3.745977 2.393474 17 H 6.036636 6.353245 3.342907 4.581126 3.428822 18 C 3.345842 4.485919 3.954029 3.412463 1.551934 19 H 4.296881 5.537831 4.926779 4.489266 2.184096 20 H 2.617298 3.948751 4.321539 3.321366 2.146849 21 C 3.444971 4.561566 3.485138 2.915290 2.531006 22 H 4.465394 5.647811 4.303818 3.935929 3.217001 23 H 2.876884 4.192091 3.791570 2.634322 3.320789 11 12 13 14 15 11 H 0.000000 12 C 3.675654 0.000000 13 H 4.769114 1.093863 0.000000 14 C 2.188641 2.398740 3.345194 0.000000 15 H 2.524501 3.434340 4.302817 1.086866 0.000000 16 C 3.339605 1.517014 2.194703 1.335367 2.137667 17 H 4.296873 2.287213 2.529794 2.137725 2.537741 18 C 2.197922 2.531628 3.491639 2.496450 3.343780 19 H 2.512951 3.306962 4.200793 2.818836 3.405782 20 H 2.502120 3.239854 4.137017 3.422920 4.252573 21 C 3.495302 1.549848 2.189282 2.847852 3.846371 22 H 4.112198 2.155600 2.514355 3.168794 4.005801 23 H 4.222529 2.184183 2.499653 3.866609 4.895788 16 17 18 19 20 16 C 0.000000 17 H 1.086543 0.000000 18 C 2.885003 3.892443 0.000000 19 H 3.342403 4.210276 1.095258 0.000000 20 H 3.845258 4.890114 1.094050 1.771822 0.000000 21 C 2.462192 3.301423 1.552141 2.184334 2.212506 22 H 2.669958 3.241656 2.188204 2.309581 2.979872 23 H 3.426898 4.227219 2.195341 2.874141 2.363122 21 22 23 21 C 0.000000 22 H 1.097189 0.000000 23 H 1.093953 1.775147 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439771 -0.782713 -0.789373 2 8 0 1.668666 -1.145445 -0.162525 3 6 0 2.391008 0.015973 0.194788 4 6 0 0.433695 0.761067 -0.813141 5 1 0 0.434284 -1.205296 -1.800338 6 1 0 2.564914 0.023409 1.280975 7 1 0 3.359059 0.026691 -0.329146 8 1 0 0.444720 1.149319 -1.837866 9 8 0 1.643921 1.159510 -0.166502 10 6 0 -0.793779 -1.296561 0.002163 11 1 0 -0.784263 -2.390243 -0.000231 12 6 0 -0.818213 1.284586 -0.070353 13 1 0 -0.838385 2.376971 -0.123490 14 6 0 -2.012818 -0.707266 -0.669852 15 1 0 -2.809165 -1.328804 -1.070850 16 6 0 -2.023009 0.627242 -0.716648 17 1 0 -2.828079 1.207324 -1.159302 18 6 0 -0.688877 -0.738260 1.446391 19 1 0 -1.494104 -1.147889 2.065587 20 1 0 0.264318 -1.083220 1.857932 21 6 0 -0.786713 0.810236 1.404784 22 1 0 -1.715232 1.143954 1.884690 23 1 0 0.054850 1.269444 1.931693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0377001 1.1712282 1.0679854 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 676.4994788521 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= 6.89D-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= 0.999394 0.032935 -0.011063 -0.002146 Ang= 3.99 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) = -500.584016096 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0091 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 0.001267942 -0.002408633 0.000050512 2 8 0.000465193 0.001007526 0.000071784 3 6 0.000743923 0.000771840 -0.000693618 4 6 -0.000509141 0.002739539 0.000531907 5 1 -0.000313080 -0.000132909 0.000219143 6 1 0.000325279 -0.000188329 -0.000047326 7 1 0.000138631 -0.000471965 -0.000245538 8 1 -0.000096504 0.000276558 -0.000050546 9 8 -0.000912786 -0.002293916 0.000810598 10 6 0.001759829 -0.001363811 -0.002513697 11 1 -0.000924040 -0.000651232 0.001358832 12 6 -0.002389679 0.001408780 -0.000815794 13 1 -0.001765896 -0.000300900 0.000540507 14 6 0.000567821 -0.003721423 -0.000246786 15 1 0.000530558 -0.000446460 0.000207345 16 6 -0.001446899 0.004833020 -0.002125327 17 1 -0.000111535 0.000777210 0.000277703 18 6 -0.002391838 -0.001738161 0.000381202 19 1 0.001650334 -0.001481241 -0.001004470 20 1 -0.000102662 0.001399033 0.002512578 21 6 0.001550021 -0.000624264 0.001293939 22 1 0.002648539 0.001572868 -0.000456919 23 1 -0.000684011 0.001036871 -0.000056028 ------------------------------------------------------------------- Cartesian Forces: Max 0.004833020 RMS 0.001405276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005452351 RMS 0.000794698 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -9.65D-03 DEPred=-1.10D-02 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-01 DXNew= 4.0363D+00 2.8121D+00 Trust test= 8.79D-01 RLast= 9.37D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00291 0.00509 0.00838 Eigenvalues --- 0.00941 0.01890 0.02793 0.03110 0.03453 Eigenvalues --- 0.04218 0.04396 0.04473 0.04931 0.04993 Eigenvalues --- 0.05022 0.05109 0.05479 0.06410 0.06594 Eigenvalues --- 0.07061 0.07431 0.07774 0.08220 0.08346 Eigenvalues --- 0.08645 0.09099 0.09637 0.09875 0.10495 Eigenvalues --- 0.11957 0.12064 0.12187 0.14991 0.15886 Eigenvalues --- 0.16060 0.19060 0.21078 0.24305 0.24866 Eigenvalues --- 0.25229 0.25629 0.26374 0.27888 0.28035 Eigenvalues --- 0.28436 0.29139 0.29697 0.31530 0.31537 Eigenvalues --- 0.31632 0.31821 0.37037 0.37205 0.37223 Eigenvalues --- 0.37230 0.37230 0.37233 0.37241 0.37391 Eigenvalues --- 0.38993 0.39779 0.56705 RFO step: Lambda=-1.04393768D-03 EMin= 2.36415825D-03 Quartic linear search produced a step of 0.02840. Iteration 1 RMS(Cart)= 0.02249784 RMS(Int)= 0.00037195 Iteration 2 RMS(Cart)= 0.00043101 RMS(Int)= 0.00011182 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69556 0.00070 -0.00021 0.00146 0.00129 2.69685 R2 2.91769 0.00271 0.00002 0.01080 0.01076 2.92845 R3 2.07066 -0.00004 -0.00005 -0.00024 -0.00029 2.07037 R4 2.93499 0.00007 0.00022 0.00129 0.00150 2.93650 R5 2.67137 -0.00048 0.00008 -0.00137 -0.00127 2.67010 R6 2.07879 0.00010 -0.00006 0.00034 0.00028 2.07906 R7 2.08020 0.00019 -0.00008 0.00062 0.00054 2.08074 R8 2.67003 0.00037 0.00002 0.00104 0.00103 2.67107 R9 2.07089 0.00015 -0.00010 0.00036 0.00025 2.07114 R10 2.70009 -0.00082 0.00025 -0.00281 -0.00259 2.69750 R11 2.92333 0.00036 0.00041 0.00179 0.00217 2.92549 R12 2.06684 0.00034 -0.00003 0.00093 0.00090 2.06774 R13 2.85651 0.00098 -0.00035 0.00214 0.00179 2.85830 R14 2.93273 0.00162 0.00019 0.00522 0.00543 2.93816 R15 2.06710 0.00028 0.00006 0.00080 0.00087 2.06797 R16 2.86674 -0.00057 -0.00024 -0.00231 -0.00257 2.86417 R17 2.92879 0.00244 -0.00030 0.00670 0.00643 2.93522 R18 2.05388 0.00002 0.00004 -0.00006 -0.00003 2.05385 R19 2.52348 0.00545 -0.00099 0.00643 0.00544 2.52892 R20 2.05327 0.00029 -0.00003 0.00068 0.00065 2.05392 R21 2.06974 -0.00061 -0.00007 -0.00172 -0.00180 2.06794 R22 2.06745 -0.00018 -0.00001 -0.00024 -0.00025 2.06720 R23 2.93312 0.00223 -0.00102 0.00446 0.00350 2.93662 R24 2.07339 -0.00189 -0.00009 -0.00534 -0.00543 2.06796 R25 2.06727 0.00018 0.00002 0.00070 0.00072 2.06799 A1 1.83840 -0.00032 0.00002 0.00061 0.00054 1.83893 A2 1.88777 -0.00006 -0.00008 -0.00158 -0.00162 1.88615 A3 1.95644 0.00058 0.00034 0.01003 0.01043 1.96686 A4 1.95130 0.00024 -0.00002 -0.00203 -0.00200 1.94930 A5 1.91296 -0.00010 -0.00065 -0.00076 -0.00149 1.91147 A6 1.91626 -0.00032 0.00038 -0.00583 -0.00546 1.91081 A7 1.92024 0.00057 -0.00001 0.00121 0.00095 1.92119 A8 1.91337 -0.00008 -0.00002 -0.00172 -0.00173 1.91164 A9 1.91459 -0.00023 0.00006 -0.00269 -0.00252 1.91207 A10 1.90724 -0.00067 0.00014 -0.00348 -0.00358 1.90365 A11 1.90802 -0.00005 0.00003 0.00014 0.00016 1.90818 A12 1.90774 0.00042 -0.00014 0.00161 0.00156 1.90930 A13 1.91283 0.00062 -0.00008 0.00617 0.00612 1.91895 A14 1.94830 0.00029 0.00002 0.00240 0.00248 1.95077 A15 1.84266 -0.00114 0.00008 -0.00705 -0.00709 1.83557 A16 1.91152 0.00073 0.00017 0.00273 0.00285 1.91437 A17 1.89217 0.00014 -0.00004 0.00143 0.00138 1.89354 A18 1.91477 -0.00072 -0.00004 -0.00144 -0.00148 1.91330 A19 1.95388 0.00072 -0.00019 0.00185 0.00179 1.95567 A20 1.91547 0.00156 -0.00025 0.00699 0.00631 1.92178 A21 1.89949 0.00062 0.00158 0.01636 0.01794 1.91743 A22 1.85976 -0.00050 0.00027 -0.00662 -0.00622 1.85355 A23 1.87713 0.00007 -0.00070 0.01010 0.00927 1.88640 A24 1.97782 -0.00004 -0.00154 -0.00675 -0.00836 1.96946 A25 1.94033 -0.00029 0.00004 -0.00465 -0.00474 1.93559 A26 1.90497 0.00015 0.00039 -0.00736 -0.00701 1.89795 A27 1.90663 0.00092 -0.00020 0.01159 0.01140 1.91803 A28 1.86660 -0.00049 0.00032 -0.00485 -0.00440 1.86220 A29 1.91451 -0.00081 -0.00067 -0.01550 -0.01621 1.89830 A30 1.97946 -0.00073 -0.00055 -0.01057 -0.01118 1.96829 A31 1.93078 0.00013 0.00033 0.00278 0.00322 1.93400 A32 1.86399 0.00092 0.00075 0.01565 0.01636 1.88035 A33 2.13173 -0.00074 -0.00033 -0.00428 -0.00482 2.12691 A34 1.99471 0.00003 0.00016 0.00244 0.00251 1.99723 A35 2.15673 0.00070 0.00020 0.00163 0.00161 2.15833 A36 1.99549 -0.00042 -0.00009 0.00181 0.00163 1.99712 A37 2.13020 -0.00054 0.00018 -0.00418 -0.00419 2.12601 A38 2.15732 0.00095 -0.00009 0.00180 0.00151 2.15883 A39 1.91970 -0.00051 0.00108 -0.00692 -0.00594 1.91376 A40 1.87080 0.00110 -0.00188 0.01836 0.01650 1.88729 A41 1.90678 0.00025 0.00056 0.00394 0.00425 1.91103 A42 1.88594 -0.00076 0.00137 -0.01441 -0.01291 1.87303 A43 1.91977 0.00116 0.00142 0.01596 0.01746 1.93723 A44 1.96012 -0.00126 -0.00236 -0.01723 -0.01964 1.94048 A45 1.90937 0.00016 -0.00056 0.00178 0.00067 1.91003 A46 1.88181 -0.00022 0.00123 0.00735 0.00851 1.89031 A47 1.92367 -0.00007 -0.00323 -0.01022 -0.01386 1.90981 A48 1.92310 0.00022 0.00407 0.00744 0.01156 1.93466 A49 1.93626 0.00070 -0.00348 0.00739 0.00346 1.93972 A50 1.88880 -0.00083 0.00318 -0.01385 -0.01044 1.87837 D1 0.00489 -0.00016 -0.00007 -0.01066 -0.01075 -0.00586 D2 2.09378 -0.00008 -0.00012 -0.01349 -0.01361 2.08017 D3 -2.07432 -0.00016 0.00052 -0.01554 -0.01496 -2.08928 D4 2.02692 -0.00033 -0.00032 -0.01787 -0.01818 2.00875 D5 -0.02557 0.00003 -0.00032 -0.01665 -0.01690 -0.04247 D6 -2.13217 -0.00055 -0.00023 -0.01623 -0.01644 -2.14861 D7 -0.01935 -0.00020 -0.00023 -0.01530 -0.01553 -0.03488 D8 -2.07184 0.00016 -0.00023 -0.01408 -0.01426 -2.08610 D9 2.10474 -0.00042 -0.00014 -0.01366 -0.01380 2.09094 D10 -2.14832 0.00012 -0.00025 -0.00601 -0.00627 -2.15458 D11 2.08238 0.00048 -0.00026 -0.00479 -0.00499 2.07738 D12 -0.02423 -0.00010 -0.00017 -0.00437 -0.00453 -0.02876 D13 -1.11979 -0.00001 -0.00083 0.00661 0.00566 -1.11412 D14 3.02483 -0.00001 -0.00003 0.00932 0.00923 3.03406 D15 0.98401 0.00003 -0.00028 0.01621 0.01597 0.99998 D16 3.12860 0.00010 -0.00065 0.00031 -0.00036 3.12824 D17 0.99003 0.00010 0.00015 0.00302 0.00320 0.99323 D18 -1.05079 0.00014 -0.00010 0.00991 0.00994 -1.04085 D19 0.97881 0.00008 -0.00046 0.00720 0.00669 0.98550 D20 -1.15976 0.00008 0.00034 0.00992 0.01025 -1.14951 D21 3.08260 0.00012 0.00009 0.01680 0.01699 3.09960 D22 2.10868 0.00029 0.00035 0.03374 0.03399 2.14267 D23 -2.07919 0.00004 0.00042 0.03118 0.03156 -2.04762 D24 0.01824 0.00024 0.00045 0.03495 0.03531 0.05355 D25 -0.03571 -0.00026 -0.00067 -0.04649 -0.04726 -0.08297 D26 -2.12962 -0.00001 -0.00064 -0.04326 -0.04393 -2.17355 D27 2.06279 -0.00058 -0.00055 -0.04816 -0.04883 2.01397 D28 0.03730 0.00014 0.00060 0.03825 0.03885 0.07615 D29 -2.05260 0.00036 0.00055 0.03853 0.03910 -2.01350 D30 2.11602 0.00071 0.00075 0.03820 0.03889 2.15490 D31 -3.10353 0.00003 0.00090 0.01116 0.01204 -3.09149 D32 -0.95469 -0.00061 0.00032 0.00221 0.00246 -0.95223 D33 1.06058 -0.00021 0.00104 0.01013 0.01114 1.07172 D34 -0.95941 0.00039 0.00102 0.01500 0.01603 -0.94339 D35 1.18942 -0.00025 0.00044 0.00605 0.00645 1.19588 D36 -3.07849 0.00016 0.00116 0.01397 0.01513 -3.06336 D37 1.14204 0.00055 0.00081 0.01703 0.01792 1.15996 D38 -2.99230 -0.00009 0.00023 0.00808 0.00835 -2.98396 D39 -0.97703 0.00031 0.00095 0.01600 0.01702 -0.96001 D40 2.13134 0.00013 -0.00181 0.03095 0.02912 2.16046 D41 -1.01679 -0.00006 -0.00075 -0.00288 -0.00369 -1.02048 D42 0.04283 -0.00027 -0.00306 0.01908 0.01598 0.05882 D43 -3.10530 -0.00046 -0.00200 -0.01475 -0.01682 -3.12212 D44 -2.12963 0.00003 -0.00229 0.03559 0.03321 -2.09642 D45 1.00543 -0.00017 -0.00123 0.00176 0.00040 1.00582 D46 -3.05549 0.00071 0.00338 -0.01602 -0.01264 -3.06812 D47 -1.00920 0.00016 0.00458 -0.02645 -0.02190 -1.03110 D48 1.11887 -0.00056 0.00075 -0.03388 -0.03318 1.08569 D49 -0.97766 0.00134 0.00490 0.00747 0.01232 -0.96534 D50 1.06863 0.00079 0.00609 -0.00296 0.00306 1.07169 D51 -3.08649 0.00007 0.00226 -0.01040 -0.00822 -3.09472 D52 1.21663 0.00119 0.00324 -0.00983 -0.00661 1.21001 D53 -3.02027 0.00063 0.00443 -0.02026 -0.01588 -3.03615 D54 -0.89221 -0.00008 0.00060 -0.02770 -0.02716 -0.91936 D55 1.03140 0.00009 -0.00061 0.00002 -0.00057 1.03083 D56 -2.12981 -0.00042 -0.00062 -0.03171 -0.03233 -2.16213 D57 3.13437 0.00046 -0.00097 0.00474 0.00389 3.13826 D58 -0.02684 -0.00005 -0.00097 -0.02699 -0.02787 -0.05471 D59 -1.01739 0.00081 -0.00036 0.01256 0.01230 -1.00509 D60 2.10459 0.00031 -0.00037 -0.01917 -0.01946 2.08513 D61 -0.98943 -0.00004 -0.00072 -0.03414 -0.03482 -1.02426 D62 -3.08089 -0.00027 -0.00588 -0.04846 -0.05432 -3.13521 D63 1.14404 0.00090 -0.00878 -0.03039 -0.03900 1.10504 D64 -3.09393 -0.00074 -0.00026 -0.04028 -0.04051 -3.13444 D65 1.09780 -0.00097 -0.00541 -0.05460 -0.06000 1.03780 D66 -0.96045 0.00020 -0.00832 -0.03653 -0.04469 -1.00514 D67 1.02749 -0.00052 -0.00027 -0.03922 -0.03953 0.98796 D68 -1.06396 -0.00075 -0.00543 -0.05354 -0.05902 -1.12299 D69 -3.12221 0.00041 -0.00833 -0.03547 -0.04371 3.11726 D70 -0.01308 -0.00027 0.00058 -0.00006 0.00053 -0.01255 D71 -3.13471 0.00027 0.00058 0.03231 0.03305 -3.10167 D72 3.12187 -0.00047 0.00164 -0.03447 -0.03297 3.08889 D73 0.00023 0.00007 0.00164 -0.00210 -0.00046 -0.00023 D74 -0.09458 0.00078 0.00010 0.04574 0.04593 -0.04866 D75 1.97132 0.00075 0.00345 0.06025 0.06384 2.03516 D76 -2.22050 0.00031 0.00810 0.05254 0.06060 -2.15990 D77 -2.20337 0.00053 -0.00231 0.04182 0.03947 -2.16390 D78 -0.13747 0.00049 0.00104 0.05633 0.05738 -0.08009 D79 1.95390 0.00006 0.00569 0.04863 0.05414 2.00804 D80 1.97871 0.00154 -0.00356 0.06050 0.05697 2.03568 D81 -2.23857 0.00150 -0.00021 0.07501 0.07488 -2.16369 D82 -0.14721 0.00106 0.00444 0.06730 0.07164 -0.07557 Item Value Threshold Converged? Maximum Force 0.005452 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.111858 0.001800 NO RMS Displacement 0.022457 0.001200 NO Predicted change in Energy=-5.818300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.150953 1.310517 0.044155 2 8 0 -2.726222 1.373290 0.097502 3 6 0 -2.300188 2.720436 0.109358 4 6 0 -4.626670 2.785299 0.030493 5 1 0 -4.433773 0.785367 -0.874838 6 1 0 -1.687390 2.904508 1.004356 7 1 0 -1.700761 2.925311 -0.791244 8 1 0 -5.127568 3.042160 -0.909899 9 8 0 -3.434522 3.563340 0.135680 10 6 0 -4.765063 0.578216 1.269428 11 1 0 -4.443543 -0.467654 1.276942 12 6 0 -5.589421 3.033697 1.217099 13 1 0 -5.967430 4.060037 1.181397 14 6 0 -6.264685 0.730587 1.144069 15 1 0 -6.929159 -0.129278 1.125270 16 6 0 -6.691137 1.998552 1.108010 17 1 0 -7.739461 2.280849 1.056539 18 6 0 -4.294090 1.312569 2.556412 19 1 0 -4.650885 0.773311 3.439253 20 1 0 -3.200685 1.289628 2.580691 21 6 0 -4.824921 2.773035 2.543820 22 1 0 -5.513683 2.944273 3.376772 23 1 0 -4.005129 3.491718 2.638693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427110 0.000000 3 C 2.327542 1.412957 0.000000 4 C 1.549670 2.368536 2.328721 0.000000 5 H 1.095590 2.051056 3.043898 2.203761 0.000000 6 H 3.087383 2.060628 1.100194 3.098707 3.945219 7 H 3.051048 2.061604 1.101078 3.042334 3.472133 8 H 2.205127 3.092967 3.022659 1.095999 2.361291 9 O 2.365769 2.302057 1.413469 1.427455 3.120382 10 C 1.553927 2.482423 3.465613 2.534823 2.179574 11 H 2.183407 2.780170 4.015113 3.488391 2.490044 12 C 2.532655 3.494046 3.484863 1.548104 3.281267 13 H 3.486083 4.347283 4.048760 2.178802 4.159768 14 C 2.452344 3.745542 4.554926 2.853942 2.726027 15 H 3.310627 4.580251 5.529947 3.872306 3.326253 16 C 2.838612 4.139158 4.560576 2.458056 3.240247 17 H 3.852773 5.184204 5.538598 3.316129 4.110262 18 C 2.516333 2.916871 3.456270 2.942756 3.474325 19 H 3.473502 3.902768 4.517219 3.958324 4.319568 20 H 2.708774 2.529494 2.994259 3.282373 3.703440 21 C 2.973469 3.514014 3.507655 2.521163 3.973794 22 H 3.953799 4.581652 4.588316 3.465494 4.889097 23 H 3.392717 3.546969 3.146304 2.772733 4.455667 6 7 8 9 10 6 H 0.000000 7 H 1.795771 0.000000 8 H 3.939308 3.430852 0.000000 9 O 2.059400 2.066930 2.057005 0.000000 10 C 3.867036 4.375520 3.309365 3.459290 0.000000 11 H 4.363732 4.828298 4.191534 4.309236 1.094201 12 C 3.909961 4.377998 2.176580 2.468517 2.590693 13 H 4.436816 4.835637 2.472845 2.784933 3.684632 14 C 5.069229 5.421407 3.294722 4.129305 1.512546 15 H 6.057609 6.351353 4.176801 5.179499 2.281368 16 C 5.086157 5.419401 2.757866 3.741595 2.398577 17 H 6.084344 6.347876 3.356852 4.585331 3.433849 18 C 3.426082 4.531346 3.962510 3.415373 1.554805 19 H 4.387827 5.588510 4.928491 4.491925 2.181568 20 H 2.717118 4.036729 4.355280 3.347017 2.161665 21 C 3.497332 4.572331 3.477384 2.890835 2.538678 22 H 4.502273 5.648991 4.305138 3.900107 3.255695 23 H 2.896167 4.170779 3.748930 2.568228 3.307700 11 12 13 14 15 11 H 0.000000 12 C 3.684572 0.000000 13 H 4.778216 1.094322 0.000000 14 C 2.184031 2.401173 3.342902 0.000000 15 H 2.513123 3.436240 4.298655 1.086852 0.000000 16 C 3.341016 1.515653 2.186060 1.338245 2.141171 17 H 4.297198 2.283688 2.514199 2.141481 2.543624 18 C 2.197401 2.536518 3.498473 2.493323 3.327263 19 H 2.501714 3.305777 4.199259 2.806073 3.370418 20 H 2.516445 3.256873 4.157892 3.429942 4.246535 21 C 3.500356 1.553253 2.194971 2.864230 3.855324 22 H 4.146773 2.162850 2.504094 3.232548 4.064424 23 H 4.209893 2.177314 2.509447 3.868247 4.894079 16 17 18 19 20 16 C 0.000000 17 H 1.086887 0.000000 18 C 2.883449 3.880434 0.000000 19 H 3.331447 4.182021 1.094308 0.000000 20 H 3.854169 4.889380 1.093915 1.762609 0.000000 21 C 2.478737 3.308897 1.553995 2.197950 2.199999 22 H 2.725448 3.282941 2.196100 2.336963 2.953228 23 H 3.433245 4.232570 2.199763 2.906481 2.345143 21 22 23 21 C 0.000000 22 H 1.094315 0.000000 23 H 1.094333 1.766407 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443327 -0.793754 -0.772425 2 8 0 1.677549 -1.147902 -0.149595 3 6 0 2.407013 0.016862 0.178517 4 6 0 0.433407 0.755361 -0.812665 5 1 0 0.434920 -1.224963 -1.779552 6 1 0 2.620254 0.025426 1.257814 7 1 0 3.355564 0.027323 -0.380511 8 1 0 0.455310 1.135455 -1.840412 9 8 0 1.637063 1.153788 -0.156845 10 6 0 -0.794461 -1.300512 0.018630 11 1 0 -0.800311 -2.394510 0.038877 12 6 0 -0.826859 1.287776 -0.088173 13 1 0 -0.863782 2.379196 -0.158727 14 6 0 -2.006001 -0.719631 -0.676025 15 1 0 -2.808423 -1.348922 -1.052004 16 6 0 -2.019669 0.617027 -0.739713 17 1 0 -2.834069 1.191688 -1.173118 18 6 0 -0.717826 -0.719478 1.458749 19 1 0 -1.538286 -1.120672 2.061574 20 1 0 0.217050 -1.059500 1.913769 21 6 0 -0.779993 0.832003 1.395966 22 1 0 -1.676759 1.206515 1.899033 23 1 0 0.088000 1.281943 1.887604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0323229 1.1667803 1.0635337 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 675.5906556823 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= 7.02D-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= 0.999982 0.005903 0.000872 0.000338 Ang= 0.68 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) = -500.584654150 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490057 -0.001996945 -0.000127776 2 8 -0.000851071 0.000076342 0.001815783 3 6 -0.000593999 0.000034460 -0.000755078 4 6 0.000549861 0.001172010 -0.000350488 5 1 -0.000418862 0.000023951 -0.000027482 6 1 -0.000135267 0.000270666 -0.000351919 7 1 -0.000088848 0.000143306 -0.000372394 8 1 -0.000002237 -0.000330444 -0.000369271 9 8 0.000513074 -0.000348400 0.001472749 10 6 0.001630205 0.000494167 -0.001554051 11 1 -0.000028564 0.000097215 0.000068596 12 6 -0.000367842 0.000296263 -0.001060496 13 1 -0.000190161 -0.000186067 0.000179801 14 6 -0.000495603 -0.000816221 0.001460480 15 1 0.000310930 -0.000265668 -0.000754015 16 6 -0.000466616 0.001200704 0.000971134 17 1 0.000134979 0.000381431 -0.000544001 18 6 -0.000387428 0.000276307 -0.000786205 19 1 -0.000074626 -0.000465926 -0.000252905 20 1 0.000343235 0.000002203 0.000715683 21 6 -0.000081833 -0.000605712 0.000204837 22 1 0.000612330 0.000438600 0.000644881 23 1 -0.000401714 0.000107758 -0.000227862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996945 RMS 0.000674195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433218 RMS 0.000293107 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.38D-04 DEPred=-5.82D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 4.7294D+00 8.7134D-01 Trust test= 1.10D+00 RLast= 2.90D-01 DXMaxT set to 2.81D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00239 0.00304 0.00425 0.00857 Eigenvalues --- 0.00920 0.01945 0.02799 0.03059 0.03431 Eigenvalues --- 0.04235 0.04353 0.04473 0.04912 0.05006 Eigenvalues --- 0.05010 0.05138 0.05396 0.06453 0.06564 Eigenvalues --- 0.06853 0.07452 0.07847 0.08222 0.08331 Eigenvalues --- 0.08864 0.09151 0.09667 0.09929 0.10520 Eigenvalues --- 0.12010 0.12146 0.12162 0.14833 0.15771 Eigenvalues --- 0.16177 0.19103 0.21312 0.24263 0.24985 Eigenvalues --- 0.25158 0.25637 0.26305 0.27842 0.28079 Eigenvalues --- 0.28749 0.29170 0.29713 0.31530 0.31564 Eigenvalues --- 0.31633 0.31823 0.37035 0.37198 0.37219 Eigenvalues --- 0.37226 0.37230 0.37239 0.37281 0.37569 Eigenvalues --- 0.38992 0.40130 0.55303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.72567960D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25118 -0.25118 Iteration 1 RMS(Cart)= 0.04453419 RMS(Int)= 0.00208494 Iteration 2 RMS(Cart)= 0.00209703 RMS(Int)= 0.00068688 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00068688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69685 -0.00079 0.00032 -0.00143 -0.00094 2.69590 R2 2.92845 0.00079 0.00270 0.00946 0.01190 2.94035 R3 2.07037 0.00012 -0.00007 0.00024 0.00017 2.07054 R4 2.93650 -0.00143 0.00038 -0.00603 -0.00574 2.93075 R5 2.67010 0.00023 -0.00032 -0.00044 -0.00079 2.66932 R6 2.07906 -0.00032 0.00007 -0.00111 -0.00104 2.07803 R7 2.08074 0.00028 0.00014 0.00142 0.00155 2.08229 R8 2.67107 -0.00077 0.00026 -0.00389 -0.00382 2.66725 R9 2.07114 0.00024 0.00006 0.00107 0.00113 2.07227 R10 2.69750 -0.00028 -0.00065 -0.00296 -0.00370 2.69379 R11 2.92549 0.00017 0.00054 0.00237 0.00274 2.92823 R12 2.06774 -0.00010 0.00023 0.00020 0.00043 2.06817 R13 2.85830 0.00055 0.00045 0.00321 0.00418 2.86248 R14 2.93816 -0.00018 0.00136 0.00178 0.00308 2.94124 R15 2.06797 -0.00011 0.00022 0.00009 0.00030 2.06827 R16 2.86417 -0.00030 -0.00065 -0.00348 -0.00400 2.86017 R17 2.93522 0.00056 0.00162 0.00491 0.00632 2.94155 R18 2.05385 0.00003 -0.00001 0.00012 0.00011 2.05396 R19 2.52892 0.00133 0.00137 0.00474 0.00690 2.53581 R20 2.05392 -0.00001 0.00016 0.00036 0.00052 2.05444 R21 2.06794 0.00005 -0.00045 -0.00050 -0.00095 2.06699 R22 2.06720 0.00036 -0.00006 0.00132 0.00125 2.06845 R23 2.93662 0.00027 0.00088 0.00221 0.00269 2.93932 R24 2.06796 0.00017 -0.00136 -0.00210 -0.00346 2.06449 R25 2.06799 -0.00025 0.00018 -0.00033 -0.00015 2.06784 A1 1.83893 -0.00026 0.00014 -0.00210 -0.00241 1.83653 A2 1.88615 0.00038 -0.00041 0.00381 0.00350 1.88965 A3 1.96686 -0.00030 0.00262 0.00453 0.00744 1.97431 A4 1.94930 -0.00004 -0.00050 -0.00096 -0.00127 1.94803 A5 1.91147 0.00028 -0.00038 -0.00028 -0.00078 1.91069 A6 1.91081 -0.00008 -0.00137 -0.00476 -0.00618 1.90463 A7 1.92119 -0.00001 0.00024 -0.00015 -0.00134 1.91985 A8 1.91164 0.00006 -0.00043 0.00094 0.00079 1.91244 A9 1.91207 0.00013 -0.00063 0.00083 0.00063 1.91270 A10 1.90365 0.00036 -0.00090 -0.00209 -0.00446 1.89919 A11 1.90818 0.00004 0.00004 0.00033 0.00034 1.90852 A12 1.90930 -0.00047 0.00039 -0.00493 -0.00412 1.90517 A13 1.91895 -0.00012 0.00154 0.00492 0.00678 1.92573 A14 1.95077 -0.00014 0.00062 -0.00158 -0.00077 1.95001 A15 1.83557 0.00011 -0.00178 -0.00410 -0.00643 1.82914 A16 1.91437 -0.00014 0.00071 0.00100 0.00160 1.91597 A17 1.89354 0.00010 0.00035 0.00487 0.00524 1.89878 A18 1.91330 0.00017 -0.00037 0.00351 0.00315 1.91645 A19 1.95567 -0.00011 0.00045 -0.00406 -0.00320 1.95246 A20 1.92178 -0.00023 0.00158 0.00092 0.00046 1.92223 A21 1.91743 -0.00014 0.00451 0.00750 0.01200 1.92943 A22 1.85355 0.00022 -0.00156 -0.00206 -0.00335 1.85019 A23 1.88640 0.00006 0.00233 0.00950 0.01163 1.89802 A24 1.96946 0.00005 -0.00210 -0.00388 -0.00630 1.96316 A25 1.93559 0.00004 -0.00119 -0.00150 -0.00296 1.93263 A26 1.89795 -0.00022 -0.00176 -0.00904 -0.01056 1.88740 A27 1.91803 0.00018 0.00286 0.00749 0.01035 1.92838 A28 1.86220 0.00020 -0.00111 0.00121 0.00026 1.86246 A29 1.89830 -0.00025 -0.00407 -0.01350 -0.01757 1.88074 A30 1.96829 -0.00021 -0.00281 -0.00665 -0.00961 1.95868 A31 1.93400 0.00011 0.00081 0.00208 0.00293 1.93694 A32 1.88035 -0.00004 0.00411 0.00887 0.01306 1.89341 A33 2.12691 -0.00027 -0.00121 -0.00075 -0.00636 2.12055 A34 1.99723 -0.00016 0.00063 0.00138 0.00127 1.99849 A35 2.15833 0.00045 0.00040 0.00489 0.00084 2.15917 A36 1.99712 -0.00010 0.00041 0.00088 0.00126 1.99838 A37 2.12601 -0.00034 -0.00105 -0.00057 -0.00476 2.12124 A38 2.15883 0.00045 0.00038 0.00560 0.00282 2.16165 A39 1.91376 -0.00028 -0.00149 -0.01097 -0.01242 1.90134 A40 1.88729 0.00009 0.00414 0.01640 0.02075 1.90805 A41 1.91103 0.00026 0.00107 0.00322 0.00389 1.91492 A42 1.87303 -0.00011 -0.00324 -0.00972 -0.01291 1.86012 A43 1.93723 0.00019 0.00438 0.01119 0.01584 1.95307 A44 1.94048 -0.00017 -0.00493 -0.01030 -0.01530 1.92518 A45 1.91003 -0.00013 0.00017 -0.00001 -0.00046 1.90957 A46 1.89031 0.00027 0.00214 0.01619 0.01842 1.90873 A47 1.90981 -0.00009 -0.00348 -0.01511 -0.01841 1.89140 A48 1.93466 0.00012 0.00290 0.00612 0.00910 1.94376 A49 1.93972 0.00011 0.00087 0.00412 0.00500 1.94472 A50 1.87837 -0.00027 -0.00262 -0.01138 -0.01399 1.86438 D1 -0.00586 -0.00033 -0.00270 -0.03926 -0.04195 -0.04781 D2 2.08017 -0.00032 -0.00342 -0.03958 -0.04296 2.03721 D3 -2.08928 -0.00034 -0.00376 -0.04008 -0.04358 -2.13286 D4 2.00875 0.00017 -0.00457 -0.01340 -0.01802 1.99072 D5 -0.04247 0.00006 -0.00425 -0.01597 -0.02007 -0.06254 D6 -2.14861 0.00020 -0.00413 -0.00932 -0.01343 -2.16204 D7 -0.03488 -0.00011 -0.00390 -0.01622 -0.02013 -0.05501 D8 -2.08610 -0.00023 -0.00358 -0.01879 -0.02218 -2.10828 D9 2.09094 -0.00009 -0.00347 -0.01213 -0.01553 2.07541 D10 -2.15458 -0.00018 -0.00157 -0.00939 -0.01099 -2.16557 D11 2.07738 -0.00030 -0.00125 -0.01196 -0.01304 2.06434 D12 -0.02876 -0.00016 -0.00114 -0.00530 -0.00639 -0.03515 D13 -1.11412 -0.00021 0.00142 0.00066 0.00182 -1.11230 D14 3.03406 -0.00032 0.00232 0.00230 0.00463 3.03869 D15 0.99998 -0.00021 0.00401 0.00920 0.01295 1.01293 D16 3.12824 0.00012 -0.00009 0.00069 0.00077 3.12901 D17 0.99323 0.00000 0.00080 0.00233 0.00358 0.99681 D18 -1.04085 0.00011 0.00250 0.00923 0.01190 -1.02895 D19 0.98550 0.00003 0.00168 0.00515 0.00682 0.99232 D20 -1.14951 -0.00009 0.00258 0.00680 0.00963 -1.13987 D21 3.09960 0.00003 0.00427 0.01370 0.01795 3.11755 D22 2.14267 0.00019 0.00854 0.07509 0.08332 2.22600 D23 -2.04762 0.00036 0.00793 0.07657 0.08462 -1.96300 D24 0.05355 0.00051 0.00887 0.08180 0.09055 0.14410 D25 -0.08297 -0.00046 -0.01187 -0.09316 -0.10515 -0.18812 D26 -2.17355 -0.00047 -0.01103 -0.09008 -0.10100 -2.27455 D27 2.01397 -0.00016 -0.01226 -0.09044 -0.10302 1.91095 D28 0.07615 0.00023 0.00976 0.06585 0.07554 0.15169 D29 -2.01350 0.00029 0.00982 0.06745 0.07730 -1.93621 D30 2.15490 0.00008 0.00977 0.06235 0.07185 2.22675 D31 -3.09149 0.00006 0.00302 0.00798 0.01077 -3.08072 D32 -0.95223 0.00004 0.00062 0.00504 0.00533 -0.94690 D33 1.07172 -0.00003 0.00280 0.00931 0.01195 1.08367 D34 -0.94339 -0.00009 0.00403 0.00898 0.01295 -0.93043 D35 1.19588 -0.00011 0.00162 0.00605 0.00752 1.20339 D36 -3.06336 -0.00018 0.00380 0.01031 0.01414 -3.04922 D37 1.15996 0.00007 0.00450 0.01485 0.01961 1.17957 D38 -2.98396 0.00005 0.00210 0.01192 0.01417 -2.96979 D39 -0.96001 -0.00001 0.00428 0.01618 0.02079 -0.93922 D40 2.16046 -0.00035 0.00731 -0.15551 -0.14800 2.01245 D41 -1.02048 0.00007 -0.00093 -0.00429 -0.00547 -1.02595 D42 0.05882 -0.00035 0.00402 -0.16113 -0.15690 -0.09808 D43 -3.12212 0.00007 -0.00423 -0.00992 -0.01437 -3.13649 D44 -2.09642 -0.00028 0.00834 -0.14995 -0.14137 -2.23779 D45 1.00582 0.00014 0.00010 0.00126 0.00117 1.00699 D46 -3.06812 0.00027 -0.00317 -0.01829 -0.02142 -3.08954 D47 -1.03110 0.00004 -0.00550 -0.02664 -0.03210 -1.06319 D48 1.08569 0.00005 -0.00833 -0.02720 -0.03557 1.05012 D49 -0.96534 0.00016 0.00309 -0.00394 -0.00093 -0.96627 D50 1.07169 -0.00007 0.00077 -0.01229 -0.01160 1.06009 D51 -3.09472 -0.00006 -0.00207 -0.01285 -0.01507 -3.10978 D52 1.21001 0.00010 -0.00166 -0.01618 -0.01804 1.19197 D53 -3.03615 -0.00013 -0.00399 -0.02453 -0.02872 -3.06486 D54 -0.91936 -0.00012 -0.00682 -0.02509 -0.03219 -0.95155 D55 1.03083 -0.00025 -0.00014 -0.00616 -0.00610 1.02473 D56 -2.16213 0.00006 -0.00812 0.11751 0.10928 -2.05286 D57 3.13826 -0.00001 0.00098 -0.00006 0.00113 3.13939 D58 -0.05471 0.00030 -0.00700 0.12361 0.11650 0.06180 D59 -1.00509 -0.00004 0.00309 0.00450 0.00772 -0.99737 D60 2.08513 0.00027 -0.00489 0.12817 0.12310 2.20823 D61 -1.02426 0.00018 -0.00875 -0.02780 -0.03641 -1.06067 D62 -3.13521 -0.00005 -0.01364 -0.04513 -0.05878 3.08920 D63 1.10504 0.00017 -0.00980 -0.03233 -0.04211 1.06293 D64 -3.13444 0.00005 -0.01017 -0.02965 -0.03968 3.10907 D65 1.03780 -0.00018 -0.01507 -0.04697 -0.06205 0.97575 D66 -1.00514 0.00004 -0.01123 -0.03417 -0.04538 -1.05052 D67 0.98796 0.00027 -0.00993 -0.02865 -0.03841 0.94956 D68 -1.12299 0.00004 -0.01483 -0.04597 -0.06077 -1.18376 D69 3.11726 0.00026 -0.01098 -0.03317 -0.04411 3.07315 D70 -0.01255 -0.00008 0.00013 0.00405 0.00421 -0.00833 D71 -3.10167 -0.00037 0.00830 -0.12205 -0.11395 3.06757 D72 3.08889 0.00033 -0.00828 0.15820 0.15014 -3.04415 D73 -0.00023 0.00004 -0.00012 0.03211 0.03198 0.03176 D74 -0.04866 0.00005 0.01154 0.03808 0.04959 0.00094 D75 2.03516 0.00037 0.01604 0.06188 0.07798 2.11314 D76 -2.15990 0.00017 0.01522 0.05433 0.06969 -2.09021 D77 -2.16390 0.00010 0.00991 0.04244 0.05223 -2.11167 D78 -0.08009 0.00043 0.01441 0.06625 0.08062 0.00053 D79 2.00804 0.00023 0.01360 0.05869 0.07233 2.08037 D80 2.03568 0.00023 0.01431 0.05407 0.06822 2.10389 D81 -2.16369 0.00055 0.01881 0.07787 0.09660 -2.06709 D82 -0.07557 0.00035 0.01800 0.07032 0.08831 0.01274 Item Value Threshold Converged? Maximum Force 0.001433 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.251696 0.001800 NO RMS Displacement 0.044487 0.001200 NO Predicted change in Energy=-4.295403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.145137 1.309558 0.068818 2 8 0 -2.720950 1.378136 0.115787 3 6 0 -2.300478 2.725928 0.071827 4 6 0 -4.625405 2.789522 0.059371 5 1 0 -4.433689 0.785739 -0.849260 6 1 0 -1.617298 2.926249 0.909893 7 1 0 -1.778352 2.919222 -0.879071 8 1 0 -5.115038 3.051386 -0.886258 9 8 0 -3.433078 3.560150 0.187916 10 6 0 -4.759934 0.574236 1.288072 11 1 0 -4.443278 -0.473248 1.304637 12 6 0 -5.599521 3.032176 1.239769 13 1 0 -5.992776 4.053083 1.208256 14 6 0 -6.261210 0.723407 1.152391 15 1 0 -6.905235 -0.137352 0.992078 16 6 0 -6.693833 1.993277 1.121585 17 1 0 -7.731415 2.275894 0.961978 18 6 0 -4.315983 1.304673 2.588788 19 1 0 -4.703784 0.757803 3.453052 20 1 0 -3.224460 1.276460 2.665477 21 6 0 -4.817239 2.776851 2.561074 22 1 0 -5.465679 2.992695 3.413398 23 1 0 -3.983571 3.483926 2.610379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426611 0.000000 3 C 2.325700 1.412541 0.000000 4 C 1.555969 2.371106 2.325831 0.000000 5 H 1.095681 2.053223 3.027098 2.208509 0.000000 6 H 3.116258 2.060414 1.099644 3.129024 3.950754 7 H 3.015159 2.062324 1.101901 3.000535 3.406385 8 H 2.210620 3.087963 2.990920 1.096598 2.366170 9 O 2.363551 2.296413 1.411449 1.425495 3.126390 10 C 1.550888 2.485551 3.486826 2.536788 2.172408 11 H 2.189643 2.794173 4.043036 3.497074 2.494878 12 C 2.540427 3.505047 3.513056 1.549555 3.281720 13 H 3.498430 4.365051 4.084835 2.187744 4.164092 14 C 2.448565 3.746553 4.567834 2.852960 2.711148 15 H 3.250246 4.535728 5.499911 3.825461 3.217322 16 C 2.841063 4.144132 4.576062 2.457783 3.232743 17 H 3.820069 5.160113 5.521773 3.275028 4.046744 18 C 2.525760 2.943682 3.523822 2.949316 3.478983 19 H 3.474128 3.931130 4.591523 3.956146 4.310873 20 H 2.755245 2.600918 3.111546 3.323220 3.749189 21 C 2.969176 3.511447 3.540202 2.509079 3.967621 22 H 3.970264 4.584166 4.610397 3.463644 4.909777 23 H 3.348658 3.500222 3.138728 2.720623 4.410433 6 7 8 9 10 6 H 0.000000 7 H 1.796212 0.000000 8 H 3.933955 3.339311 0.000000 9 O 2.054298 2.070596 2.059534 0.000000 10 C 3.943494 4.368673 3.315129 3.447691 0.000000 11 H 4.438306 4.835212 4.204085 4.305331 1.094426 12 C 3.997266 4.370764 2.180616 2.465487 2.597828 13 H 4.528088 4.837762 2.482098 2.799308 3.691699 14 C 5.145603 5.389292 3.299892 4.120152 1.514758 15 H 6.111847 6.255300 4.111083 5.135569 2.279536 16 C 5.165893 5.387203 2.764710 3.736221 2.404446 17 H 6.148829 6.264367 3.295875 4.552382 3.439720 18 C 3.568066 4.590467 3.970572 3.410408 1.556436 19 H 4.549309 5.656605 4.925370 4.486530 2.173474 20 H 2.896005 4.165779 4.397666 3.375954 2.179000 21 C 3.603933 4.592352 3.471045 2.856805 2.544667 22 H 4.591512 5.659246 4.314329 3.854504 3.296063 23 H 2.966800 4.166310 3.700510 2.485393 3.289001 11 12 13 14 15 11 H 0.000000 12 C 3.691762 0.000000 13 H 4.785176 1.094483 0.000000 14 C 2.181751 2.403307 3.340946 0.000000 15 H 2.504346 3.436881 4.294072 1.086910 0.000000 16 C 3.343988 1.513538 2.177566 1.341895 2.145004 17 H 4.299656 2.279057 2.498383 2.146619 2.550928 18 C 2.196873 2.539998 3.503036 2.486969 3.366474 19 H 2.489787 3.297535 4.190403 2.778453 3.421123 20 H 2.529601 3.279649 4.182905 3.437608 4.283367 21 C 3.504515 1.556599 2.200175 2.878554 3.913317 22 H 4.183890 2.178103 2.502979 3.300711 4.210974 23 H 4.192317 2.166550 2.515311 3.864431 4.926324 16 17 18 19 20 16 C 0.000000 17 H 1.087163 0.000000 18 C 2.877678 3.905759 0.000000 19 H 3.304910 4.204354 1.093805 0.000000 20 H 3.864450 4.920713 1.094577 1.754332 0.000000 21 C 2.491530 3.361619 1.555420 2.210215 2.190666 22 H 2.785607 3.414209 2.202544 2.361524 2.920259 23 H 3.432792 4.268828 2.204565 2.942881 2.334993 21 22 23 21 C 0.000000 22 H 1.092483 0.000000 23 H 1.094252 1.755787 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443869 -0.810857 -0.744065 2 8 0 1.679406 -1.150749 -0.117058 3 6 0 2.429478 0.018694 0.138023 4 6 0 0.433631 0.743640 -0.810944 5 1 0 0.431892 -1.257945 -1.744309 6 1 0 2.729210 0.040729 1.195800 7 1 0 3.330056 0.025803 -0.496873 8 1 0 0.472353 1.105722 -1.845316 9 8 0 1.625088 1.144916 -0.139050 10 6 0 -0.796064 -1.302512 0.047198 11 1 0 -0.813117 -2.395801 0.094074 12 6 0 -0.835948 1.290215 -0.110555 13 1 0 -0.886421 2.379484 -0.204561 14 6 0 -2.002441 -0.734716 -0.671658 15 1 0 -2.729247 -1.379976 -1.158244 16 6 0 -2.019627 0.604287 -0.758016 17 1 0 -2.777211 1.166662 -1.298130 18 6 0 -0.751778 -0.690335 1.477503 19 1 0 -1.596012 -1.077116 2.055498 20 1 0 0.156288 -1.026966 1.987596 21 6 0 -0.774772 0.862149 1.384778 22 1 0 -1.632743 1.280030 1.916549 23 1 0 0.120919 1.302648 1.833202 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0273934 1.1632130 1.0603326 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 675.0032123034 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= 7.25D-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= 0.999960 0.008762 0.001451 0.000580 Ang= 1.02 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) = -500.584437124 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000693837 0.000266181 -0.001512208 2 8 -0.000644262 -0.000955470 0.003867501 3 6 -0.000947956 -0.000606512 -0.001342612 4 6 0.000641147 -0.001289320 -0.001673441 5 1 -0.000304923 0.000366607 -0.000568131 6 1 -0.000390649 0.000013113 -0.000627273 7 1 -0.000229555 0.000387454 -0.000604636 8 1 -0.000098474 -0.000601792 -0.000373226 9 8 0.000668857 0.001894322 0.002051259 10 6 0.000421885 0.001634199 0.003666191 11 1 0.000535129 0.000449200 -0.000539939 12 6 0.000653718 -0.000378233 0.003805358 13 1 0.001096049 0.000132353 -0.000032838 14 6 -0.000426838 0.002649463 -0.005970207 15 1 -0.000606036 -0.000216327 0.003401620 16 6 0.001390652 -0.003149060 -0.003704596 17 1 -0.000133401 -0.000223345 0.002109618 18 6 0.002372311 0.001056732 -0.001097138 19 1 -0.001521922 0.000865299 0.000450742 20 1 0.000283662 -0.001023362 -0.001181731 21 6 -0.000744680 0.000407751 -0.000782827 22 1 -0.001724519 -0.000580384 0.000712939 23 1 0.000403644 -0.001098868 -0.000054426 ------------------------------------------------------------------- Cartesian Forces: Max 0.005970207 RMS 0.001597176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003259971 RMS 0.000645420 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= 2.17D-04 DEPred=-4.30D-04 R=-5.05D-01 Trust test=-5.05D-01 RLast= 5.53D-01 DXMaxT set to 1.41D+00 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00221 0.00244 0.00303 0.00777 0.00916 Eigenvalues --- 0.01140 0.01973 0.02813 0.03058 0.03392 Eigenvalues --- 0.04219 0.04343 0.04466 0.04882 0.04989 Eigenvalues --- 0.05061 0.05229 0.05428 0.06428 0.06532 Eigenvalues --- 0.07086 0.07474 0.07925 0.08184 0.08390 Eigenvalues --- 0.08867 0.09378 0.09674 0.10211 0.10569 Eigenvalues --- 0.12016 0.12110 0.12140 0.14744 0.15654 Eigenvalues --- 0.16176 0.19140 0.21496 0.24215 0.24762 Eigenvalues --- 0.25148 0.25645 0.26310 0.27787 0.28097 Eigenvalues --- 0.28637 0.29163 0.29704 0.31529 0.31557 Eigenvalues --- 0.31632 0.31816 0.37035 0.37202 0.37220 Eigenvalues --- 0.37226 0.37230 0.37240 0.37273 0.37618 Eigenvalues --- 0.38947 0.39956 0.56508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-2.31575492D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.36446 0.94163 -0.30609 Iteration 1 RMS(Cart)= 0.02114094 RMS(Int)= 0.00067737 Iteration 2 RMS(Cart)= 0.00067429 RMS(Int)= 0.00017963 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69590 -0.00110 0.00099 -0.00302 -0.00203 2.69387 R2 2.94035 -0.00085 -0.00427 0.00619 0.00195 2.94230 R3 2.07054 0.00038 -0.00020 0.00107 0.00087 2.07141 R4 2.93075 -0.00096 0.00411 -0.00957 -0.00543 2.92533 R5 2.66932 0.00038 0.00011 0.00049 0.00060 2.66992 R6 2.07803 -0.00072 0.00075 -0.00219 -0.00145 2.07658 R7 2.08229 0.00048 -0.00082 0.00216 0.00134 2.08363 R8 2.66725 -0.00035 0.00274 -0.00552 -0.00277 2.66448 R9 2.07227 0.00022 -0.00064 0.00151 0.00087 2.07314 R10 2.69379 0.00042 0.00156 -0.00135 0.00021 2.69401 R11 2.92823 0.00041 -0.00108 0.00250 0.00141 2.92964 R12 2.06817 -0.00028 0.00000 -0.00069 -0.00069 2.06748 R13 2.86248 0.00000 -0.00211 0.00381 0.00167 2.86415 R14 2.94124 -0.00146 -0.00030 -0.00296 -0.00319 2.93805 R15 2.06827 -0.00027 0.00007 -0.00071 -0.00064 2.06763 R16 2.86017 0.00033 0.00175 -0.00213 -0.00048 2.85969 R17 2.94155 -0.00130 -0.00205 0.00115 -0.00088 2.94067 R18 2.05396 0.00003 -0.00008 0.00005 -0.00003 2.05394 R19 2.53581 -0.00326 -0.00272 0.00202 -0.00087 2.53494 R20 2.05444 -0.00024 -0.00013 -0.00027 -0.00040 2.05404 R21 2.06699 0.00046 0.00005 0.00015 0.00020 2.06719 R22 2.06845 0.00023 -0.00087 0.00171 0.00083 2.06929 R23 2.93932 -0.00155 -0.00064 -0.00160 -0.00211 2.93721 R24 2.06449 0.00146 0.00054 0.00099 0.00153 2.06602 R25 2.06784 -0.00040 0.00032 -0.00133 -0.00102 2.06682 A1 1.83653 0.00022 0.00169 -0.00407 -0.00246 1.83407 A2 1.88965 0.00036 -0.00272 0.00764 0.00494 1.89459 A3 1.97431 -0.00094 -0.00154 -0.00210 -0.00359 1.97072 A4 1.94803 -0.00010 0.00019 0.00037 0.00053 1.94856 A5 1.91069 0.00006 0.00004 -0.00047 -0.00042 1.91027 A6 1.90463 0.00037 0.00226 -0.00134 0.00091 1.90553 A7 1.91985 -0.00065 0.00114 -0.00476 -0.00387 1.91597 A8 1.91244 -0.00042 -0.00103 0.00205 0.00107 1.91351 A9 1.91270 0.00031 -0.00118 0.00424 0.00311 1.91581 A10 1.89919 0.00100 0.00174 -0.00305 -0.00150 1.89769 A11 1.90852 0.00015 -0.00017 0.00114 0.00096 1.90949 A12 1.90517 -0.00075 0.00310 -0.00835 -0.00522 1.89995 A13 1.92573 -0.00030 -0.00243 0.00391 0.00153 1.92726 A14 1.95001 -0.00013 0.00125 -0.00393 -0.00270 1.94730 A15 1.82914 0.00079 0.00192 -0.00165 0.00021 1.82935 A16 1.91597 -0.00065 -0.00015 -0.00104 -0.00119 1.91478 A17 1.89878 0.00001 -0.00291 0.00728 0.00439 1.90317 A18 1.91645 0.00066 -0.00246 0.00601 0.00355 1.92000 A19 1.95246 -0.00070 0.00258 -0.00717 -0.00453 1.94793 A20 1.92223 -0.00153 0.00164 -0.00908 -0.00767 1.91456 A21 1.92943 -0.00008 -0.00214 0.00091 -0.00123 1.92820 A22 1.85019 -0.00042 0.00023 -0.00036 -0.00013 1.85007 A23 1.89802 0.00029 -0.00455 0.00627 0.00169 1.89971 A24 1.96316 -0.00001 0.00145 -0.00124 0.00025 1.96341 A25 1.93263 -0.00028 0.00043 -0.00181 -0.00139 1.93125 A26 1.88740 0.00052 0.00456 -0.00350 0.00097 1.88837 A27 1.92838 -0.00014 -0.00309 0.00306 -0.00003 1.92835 A28 1.86246 -0.00057 -0.00151 0.00191 0.00040 1.86286 A29 1.88074 0.00046 0.00620 -0.00658 -0.00038 1.88036 A30 1.95868 0.00043 0.00269 -0.00109 0.00167 1.96035 A31 1.93694 -0.00038 -0.00088 -0.00131 -0.00211 1.93483 A32 1.89341 0.00022 -0.00329 0.00390 0.00047 1.89389 A33 2.12055 0.00027 0.00256 -0.00266 0.00082 2.12137 A34 1.99849 -0.00004 -0.00004 -0.00043 -0.00046 1.99804 A35 2.15917 -0.00006 -0.00004 0.00372 0.00460 2.16377 A36 1.99838 0.00023 -0.00030 -0.00062 -0.00081 1.99757 A37 2.12124 0.00014 0.00175 -0.00334 -0.00047 2.12077 A38 2.16165 -0.00029 -0.00133 0.00337 0.00316 2.16480 A39 1.90134 0.00015 0.00607 -0.01030 -0.00428 1.89706 A40 1.90805 -0.00071 -0.00814 0.00830 0.00019 1.90823 A41 1.91492 0.00008 -0.00117 0.00135 0.00010 1.91503 A42 1.86012 0.00052 0.00425 -0.00163 0.00263 1.86275 A43 1.95307 -0.00108 -0.00473 -0.00008 -0.00479 1.94829 A44 1.92518 0.00102 0.00371 0.00239 0.00613 1.93131 A45 1.90957 -0.00014 0.00050 -0.00057 -0.00017 1.90940 A46 1.90873 0.00003 -0.00911 0.01045 0.00135 1.91009 A47 1.89140 0.00028 0.00746 -0.01030 -0.00284 1.88856 A48 1.94376 -0.00008 -0.00224 0.00601 0.00381 1.94757 A49 1.94472 -0.00057 -0.00212 -0.00278 -0.00487 1.93985 A50 1.86438 0.00051 0.00570 -0.00301 0.00265 1.86703 D1 -0.04781 -0.00074 0.02337 -0.06109 -0.03766 -0.08547 D2 2.03721 -0.00055 0.02314 -0.05902 -0.03588 2.00132 D3 -2.13286 -0.00044 0.02311 -0.05673 -0.03361 -2.16647 D4 1.99072 0.00058 0.00589 -0.00452 0.00134 1.99206 D5 -0.06254 0.00017 0.00758 -0.01021 -0.00264 -0.06519 D6 -2.16204 0.00089 0.00350 -0.00026 0.00320 -2.15884 D7 -0.05501 0.00008 0.00804 -0.01142 -0.00338 -0.05839 D8 -2.10828 -0.00033 0.00973 -0.01711 -0.00736 -2.11564 D9 2.07541 0.00038 0.00565 -0.00716 -0.00152 2.07389 D10 -2.16557 -0.00037 0.00507 -0.00966 -0.00458 -2.17016 D11 2.06434 -0.00078 0.00676 -0.01535 -0.00856 2.05578 D12 -0.03515 -0.00007 0.00268 -0.00540 -0.00272 -0.03788 D13 -1.11230 -0.00002 0.00058 -0.00355 -0.00304 -1.11535 D14 3.03869 0.00030 -0.00012 -0.00233 -0.00256 3.03613 D15 1.01293 -0.00022 -0.00334 -0.00113 -0.00444 1.00848 D16 3.12901 0.00025 -0.00060 0.00314 0.00249 3.13149 D17 0.99681 0.00056 -0.00130 0.00435 0.00297 0.99978 D18 -1.02895 0.00004 -0.00452 0.00555 0.00108 -1.02786 D19 0.99232 0.00009 -0.00229 0.00384 0.00151 0.99383 D20 -1.13987 0.00040 -0.00298 0.00505 0.00200 -1.13788 D21 3.11755 -0.00012 -0.00621 0.00625 0.00011 3.11766 D22 2.22600 0.00059 -0.04255 0.10188 0.05931 2.28531 D23 -1.96300 0.00070 -0.04412 0.10716 0.06308 -1.89992 D24 0.14410 0.00115 -0.04674 0.11263 0.06592 0.21002 D25 -0.18812 -0.00088 0.05236 -0.11982 -0.06745 -0.25557 D26 -2.27455 -0.00051 0.05074 -0.11558 -0.06480 -2.33934 D27 1.91095 -0.00004 0.05053 -0.11414 -0.06363 1.84731 D28 0.15169 0.00036 -0.03612 0.07809 0.04194 0.19363 D29 -1.93621 0.00008 -0.03716 0.07996 0.04279 -1.89342 D30 2.22675 -0.00031 -0.03376 0.07209 0.03828 2.26503 D31 -3.08072 -0.00027 -0.00316 0.00155 -0.00158 -3.08231 D32 -0.94690 -0.00020 -0.00263 0.00323 0.00069 -0.94621 D33 1.08367 -0.00001 -0.00419 0.00548 0.00125 1.08492 D34 -0.93043 -0.00042 -0.00333 -0.00008 -0.00341 -0.93384 D35 1.20339 -0.00035 -0.00280 0.00161 -0.00113 1.20226 D36 -3.04922 -0.00016 -0.00436 0.00385 -0.00057 -3.04979 D37 1.17957 -0.00042 -0.00698 0.00849 0.00157 1.18114 D38 -2.96979 -0.00035 -0.00645 0.01018 0.00384 -2.96595 D39 -0.93922 -0.00016 -0.00800 0.01242 0.00441 -0.93481 D40 2.01245 0.00100 0.10298 0.00199 0.10484 2.11729 D41 -1.02595 -0.00073 0.00235 -0.00477 -0.00238 -1.02833 D42 -0.09808 0.00137 0.10461 0.00183 0.10629 0.00821 D43 -3.13649 -0.00035 0.00398 -0.00493 -0.00092 -3.13741 D44 -2.23779 0.00137 0.10001 0.00738 0.10720 -2.13059 D45 1.00699 -0.00036 -0.00062 0.00062 -0.00002 1.00697 D46 -3.08954 -0.00068 0.00975 -0.01598 -0.00626 -3.09580 D47 -1.06319 -0.00036 0.01369 -0.01909 -0.00540 -1.06859 D48 1.05012 0.00050 0.01245 -0.01006 0.00235 1.05247 D49 -0.96627 -0.00077 0.00436 -0.01189 -0.00757 -0.97383 D50 1.06009 -0.00045 0.00831 -0.01500 -0.00671 1.05338 D51 -3.10978 0.00041 0.00706 -0.00598 0.00104 -3.10874 D52 1.19197 -0.00061 0.00944 -0.01696 -0.00750 1.18447 D53 -3.06486 -0.00029 0.01339 -0.02007 -0.00664 -3.07150 D54 -0.95155 0.00057 0.01214 -0.01105 0.00111 -0.95044 D55 1.02473 0.00059 0.00370 -0.00353 0.00012 1.02485 D56 -2.05286 -0.00071 -0.07935 0.00611 -0.07318 -2.12603 D57 3.13939 0.00029 0.00047 0.00086 0.00135 3.14073 D58 0.06180 -0.00101 -0.08257 0.01049 -0.07195 -0.01015 D59 -0.99737 0.00025 -0.00114 0.00122 0.00011 -0.99725 D60 2.20823 -0.00106 -0.08419 0.01086 -0.07318 2.13505 D61 -1.06067 0.00021 0.01248 -0.01129 0.00124 -1.05943 D62 3.08920 0.00038 0.02073 -0.02503 -0.00423 3.08497 D63 1.06293 -0.00040 0.01482 -0.02140 -0.00655 1.05638 D64 3.10907 0.00032 0.01282 -0.01004 0.00279 3.11186 D65 0.97575 0.00049 0.02107 -0.02378 -0.00268 0.97307 D66 -1.05052 -0.00029 0.01516 -0.02016 -0.00500 -1.05552 D67 0.94956 -0.00012 0.01231 -0.01048 0.00176 0.95131 D68 -1.18376 0.00005 0.02056 -0.02422 -0.00371 -1.18748 D69 3.07315 -0.00073 0.01465 -0.02060 -0.00603 3.06712 D70 -0.00833 -0.00002 -0.00251 0.00232 -0.00018 -0.00851 D71 3.06757 0.00134 0.08253 -0.00785 0.07507 -3.14054 D72 -3.04415 -0.00181 -0.10551 -0.00417 -0.11009 3.12894 D73 0.03176 -0.00045 -0.02047 -0.01434 -0.03485 -0.00309 D74 0.00094 -0.00045 -0.01746 0.01597 -0.00149 -0.00055 D75 2.11314 -0.00055 -0.03002 0.03257 0.00257 2.11571 D76 -2.09021 -0.00034 -0.02574 0.03093 0.00520 -2.08501 D77 -2.11167 0.00001 -0.02111 0.02813 0.00698 -2.10469 D78 0.00053 -0.00009 -0.03367 0.04473 0.01103 0.01157 D79 2.08037 0.00012 -0.02939 0.04308 0.01367 2.09404 D80 2.10389 -0.00063 -0.02592 0.02865 0.00272 2.10661 D81 -2.06709 -0.00073 -0.03847 0.04525 0.00678 -2.06031 D82 0.01274 -0.00052 -0.03420 0.04361 0.00941 0.02216 Item Value Threshold Converged? Maximum Force 0.003260 0.000450 NO RMS Force 0.000645 0.000300 NO Maximum Displacement 0.120412 0.001800 NO RMS Displacement 0.021127 0.001200 NO Predicted change in Energy=-6.905829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.132554 1.312622 0.072037 2 8 0 -2.710396 1.382492 0.140828 3 6 0 -2.293495 2.730025 0.060047 4 6 0 -4.611081 2.794238 0.063277 5 1 0 -4.411898 0.792064 -0.851278 6 1 0 -1.578090 2.944190 0.866186 7 1 0 -1.812532 2.913765 -0.914973 8 1 0 -5.086994 3.058783 -0.889122 9 8 0 -3.420328 3.562784 0.217545 10 6 0 -4.758967 0.575746 1.280746 11 1 0 -4.441468 -0.471103 1.297281 12 6 0 -5.599335 3.031399 1.233979 13 1 0 -5.990228 4.052901 1.204163 14 6 0 -6.259627 0.724247 1.128642 15 1 0 -6.912262 -0.141840 1.055797 16 6 0 -6.692352 1.993613 1.098546 17 1 0 -7.736341 2.278172 0.995713 18 6 0 -4.329476 1.299739 2.587886 19 1 0 -4.734532 0.749988 3.442489 20 1 0 -3.238828 1.265779 2.679541 21 6 0 -4.832025 2.770338 2.562377 22 1 0 -5.488072 2.985989 3.409951 23 1 0 -3.996460 3.473838 2.618300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425534 0.000000 3 C 2.321920 1.412861 0.000000 4 C 1.557000 2.368891 2.318478 0.000000 5 H 1.096141 2.056208 3.012281 2.210155 0.000000 6 H 3.133364 2.060863 1.098877 3.141048 3.951177 7 H 2.986695 2.065350 1.102610 2.967009 3.355947 8 H 2.209946 3.085282 2.968609 1.097060 2.365418 9 O 2.364670 2.294245 1.409981 1.425607 3.130892 10 C 1.548017 2.479293 3.494220 2.534918 2.170893 11 H 2.185939 2.787439 4.048674 3.494852 2.492544 12 C 2.540817 3.501406 3.521011 1.550301 3.282214 13 H 3.498827 4.361085 4.089601 2.188127 4.165216 14 C 2.446843 3.742473 4.571131 2.852642 2.709019 15 H 3.287860 4.562504 5.529208 3.860192 3.280386 16 C 2.840781 4.140854 4.579381 2.458551 3.232028 17 H 3.843533 5.176214 5.541138 3.301970 4.083113 18 C 2.523577 2.935364 3.546958 2.947284 3.477410 19 H 3.469709 3.924048 4.617372 3.951363 4.306077 20 H 2.756812 2.595751 3.146335 3.326275 3.750624 21 C 2.969173 3.505898 3.564746 2.508962 3.967760 22 H 3.972311 4.579722 4.636022 3.464984 4.912182 23 H 3.342578 3.487915 3.161962 2.714362 4.404824 6 7 8 9 10 6 H 0.000000 7 H 1.796779 0.000000 8 H 3.925130 3.277774 0.000000 9 O 2.048715 2.070950 2.063130 0.000000 10 C 3.987400 4.355341 3.313820 3.441620 0.000000 11 H 4.477611 4.823143 4.202042 4.298931 1.094063 12 C 4.038971 4.355653 2.184216 2.462433 2.595889 13 H 4.561845 4.820946 2.487156 2.796071 3.689509 14 C 5.187853 5.361624 3.300984 4.116917 1.515641 15 H 6.165462 6.263219 4.166329 5.159507 2.280836 16 C 5.207040 5.358506 2.768138 3.734247 2.404480 17 H 6.195515 6.256694 3.343799 4.569873 3.441548 18 C 3.638488 4.605444 3.969591 3.400947 1.554749 19 H 4.627633 5.675165 4.921140 4.476518 2.168892 20 H 2.977141 4.203654 4.400674 3.372031 2.177979 21 C 3.673606 4.607589 3.472903 2.849402 2.542469 22 H 4.664810 5.676247 4.318356 3.847039 3.297632 23 H 3.032976 4.191329 3.696423 2.470518 3.281677 11 12 13 14 15 11 H 0.000000 12 C 3.689470 0.000000 13 H 4.782671 1.094145 0.000000 14 C 2.182430 2.402090 3.340392 0.000000 15 H 2.504307 3.438746 4.297442 1.086897 0.000000 16 C 3.343771 1.513285 2.178256 1.341435 2.147171 17 H 4.301819 2.278358 2.498404 2.147798 2.557180 18 C 2.194103 2.538553 3.500384 2.487181 3.331101 19 H 2.485733 3.290932 4.182835 2.771365 3.351740 20 H 2.524628 3.283147 4.185091 3.438571 4.255826 21 C 3.501420 1.556136 2.197987 2.877522 3.883033 22 H 4.184524 2.179288 2.501192 3.303808 4.165773 23 H 4.183980 2.163632 2.512012 3.860215 4.900658 16 17 18 19 20 16 C 0.000000 17 H 1.086950 0.000000 18 C 2.877982 3.885753 0.000000 19 H 3.297534 4.163282 1.093911 0.000000 20 H 3.867314 4.907936 1.095019 1.756491 0.000000 21 C 2.491369 3.336422 1.554306 2.205882 2.194470 22 H 2.788852 3.374057 2.204898 2.359783 2.924332 23 H 3.430533 4.248425 2.199666 2.939965 2.335226 21 22 23 21 C 0.000000 22 H 1.093291 0.000000 23 H 1.093714 1.757731 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449159 -0.811730 -0.739034 2 8 0 1.676236 -1.149805 -0.097056 3 6 0 2.439846 0.018870 0.120372 4 6 0 0.441276 0.743873 -0.804520 5 1 0 0.444555 -1.258558 -1.739958 6 1 0 2.788156 0.043864 1.162287 7 1 0 3.309797 0.027301 -0.557024 8 1 0 0.492117 1.104288 -1.839438 9 8 0 1.622723 1.143753 -0.114133 10 6 0 -0.794523 -1.301092 0.042079 11 1 0 -0.811132 -2.394001 0.089466 12 6 0 -0.835380 1.289726 -0.114861 13 1 0 -0.884025 2.378964 -0.206226 14 6 0 -1.995904 -0.733970 -0.687460 15 1 0 -2.769717 -1.378804 -1.095807 16 6 0 -2.013129 0.604605 -0.773302 17 1 0 -2.800657 1.172811 -1.261566 18 6 0 -0.761968 -0.690669 1.471613 19 1 0 -1.616250 -1.075032 2.036509 20 1 0 0.139148 -1.032584 1.991375 21 6 0 -0.786841 0.860747 1.380190 22 1 0 -1.647455 1.281013 1.907453 23 1 0 0.108582 1.296996 1.831980 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0338920 1.1626186 1.0587556 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 675.1750987117 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= 7.05D-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= 0.999999 -0.000220 0.001290 0.000095 Ang= -0.15 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) = -500.585389719 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000656409 0.000942701 -0.001875959 2 8 0.000757664 -0.000541800 0.004343895 3 6 -0.000349232 -0.000411685 -0.001930147 4 6 -0.000251365 -0.000889478 -0.001289228 5 1 -0.000229093 0.000609151 -0.000541328 6 1 -0.000150546 -0.000512661 -0.000731551 7 1 -0.000280100 0.000122871 -0.000623584 8 1 -0.000190841 -0.000396173 -0.000072750 9 8 0.000068210 0.001425856 0.002193730 10 6 -0.000046454 0.000831779 0.001269512 11 1 0.000415753 0.000093569 -0.000580308 12 6 0.001175217 -0.000162760 0.000688152 13 1 0.000814507 0.000261678 -0.000269485 14 6 -0.000726923 0.002038073 -0.000371966 15 1 -0.000157437 0.000163131 0.000215400 16 6 0.000874251 -0.002984730 -0.000524900 17 1 -0.000008939 -0.000345978 0.000580735 18 6 0.001207061 0.000671117 0.000278775 19 1 -0.001004728 0.000652557 0.000632881 20 1 -0.000157964 -0.000584486 -0.001165132 21 6 -0.000060139 0.000428325 -0.000769817 22 1 -0.001344743 -0.000855546 0.000315473 23 1 0.000302252 -0.000555512 0.000227603 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343895 RMS 0.001010291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002996224 RMS 0.000465109 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.53D-04 DEPred=-6.91D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.3647D+00 9.6717D-01 Trust test= 1.38D+00 RLast= 3.22D-01 DXMaxT set to 1.41D+00 ITU= 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00252 0.00312 0.00709 0.00907 Eigenvalues --- 0.01207 0.02019 0.02816 0.03224 0.03411 Eigenvalues --- 0.04269 0.04375 0.04462 0.04894 0.05018 Eigenvalues --- 0.05096 0.05179 0.05575 0.06435 0.06526 Eigenvalues --- 0.07022 0.07506 0.07897 0.08353 0.08396 Eigenvalues --- 0.08870 0.09659 0.09756 0.10007 0.10659 Eigenvalues --- 0.12099 0.12110 0.12318 0.14968 0.15886 Eigenvalues --- 0.16039 0.19127 0.21228 0.24060 0.25076 Eigenvalues --- 0.25221 0.25653 0.26451 0.27894 0.28188 Eigenvalues --- 0.28903 0.29091 0.29773 0.31477 0.31534 Eigenvalues --- 0.31634 0.31834 0.37038 0.37209 0.37223 Eigenvalues --- 0.37226 0.37230 0.37240 0.37408 0.37491 Eigenvalues --- 0.38901 0.40634 0.57171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-2.38577388D-04. DidBck=F Rises=F En-DIIS coefs: 0.85961 0.00000 0.00000 0.14039 Iteration 1 RMS(Cart)= 0.09130460 RMS(Int)= 0.31252824 Iteration 2 RMS(Cart)= 0.08306011 RMS(Int)= 0.25189189 Iteration 3 RMS(Cart)= 0.07959929 RMS(Int)= 0.20094111 Iteration 4 RMS(Cart)= 0.07902159 RMS(Int)= 0.15606057 Iteration 5 RMS(Cart)= 0.07386704 RMS(Int)= 0.12068058 Iteration 6 RMS(Cart)= 0.06246459 RMS(Int)= 0.09789755 Iteration 7 RMS(Cart)= 0.05457741 RMS(Int)= 0.08798993 Iteration 8 RMS(Cart)= 0.03378998 RMS(Int)= 0.08615181 Iteration 9 RMS(Cart)= 0.02228403 RMS(Int)= 0.08602108 Iteration 10 RMS(Cart)= 0.01715581 RMS(Int)= 0.08643590 Iteration 11 RMS(Cart)= 0.00977390 RMS(Int)= 0.08693534 Iteration 12 RMS(Cart)= 0.00578655 RMS(Int)= 0.08731282 Iteration 13 RMS(Cart)= 0.00368198 RMS(Int)= 0.08758418 Iteration 14 RMS(Cart)= 0.00202895 RMS(Int)= 0.08772616 Iteration 15 RMS(Cart)= 0.00123356 RMS(Int)= 0.08781249 Iteration 16 RMS(Cart)= 0.00075637 RMS(Int)= 0.08786556 Iteration 17 RMS(Cart)= 0.00046833 RMS(Int)= 0.08789859 Iteration 18 RMS(Cart)= 0.00029125 RMS(Int)= 0.08791922 Iteration 19 RMS(Cart)= 0.00018154 RMS(Int)= 0.08793213 Iteration 20 RMS(Cart)= 0.00011329 RMS(Int)= 0.08794020 Iteration 21 RMS(Cart)= 0.00007073 RMS(Int)= 0.08794524 Iteration 22 RMS(Cart)= 0.00004418 RMS(Int)= 0.08794840 Iteration 23 RMS(Cart)= 0.00002759 RMS(Int)= 0.08795037 Iteration 24 RMS(Cart)= 0.00001723 RMS(Int)= 0.08795160 Iteration 25 RMS(Cart)= 0.00001076 RMS(Int)= 0.08795237 Iteration 26 RMS(Cart)= 0.00000672 RMS(Int)= 0.08795285 Iteration 27 RMS(Cart)= 0.00000420 RMS(Int)= 0.08795315 Iteration 28 RMS(Cart)= 0.00000262 RMS(Int)= 0.08795333 Iteration 29 RMS(Cart)= 0.00000164 RMS(Int)= 0.08795345 Iteration 30 RMS(Cart)= 0.00000102 RMS(Int)= 0.08795352 Iteration 31 RMS(Cart)= 0.00000064 RMS(Int)= 0.08795357 Iteration 1 RMS(Cart)= 0.08905542 RMS(Int)= 0.27408021 Iteration 2 RMS(Cart)= 0.08007487 RMS(Int)= 0.21544393 Iteration 3 RMS(Cart)= 0.07857704 RMS(Int)= 0.16520075 Iteration 4 RMS(Cart)= 0.07841564 RMS(Int)= 0.12115705 Iteration 5 RMS(Cart)= 0.07338687 RMS(Int)= 0.08809221 Iteration 6 RMS(Cart)= 0.06180018 RMS(Int)= 0.07123210 Iteration 7 RMS(Cart)= 0.04028791 RMS(Int)= 0.06800860 Iteration 8 RMS(Cart)= 0.02104408 RMS(Int)= 0.06807686 Iteration 9 RMS(Cart)= 0.00813108 RMS(Int)= 0.06828417 Iteration 10 RMS(Cart)= 0.00460016 RMS(Int)= 0.06850414 Iteration 11 RMS(Cart)= 0.00254814 RMS(Int)= 0.06865775 Iteration 12 RMS(Cart)= 0.00140330 RMS(Int)= 0.06875230 Iteration 13 RMS(Cart)= 0.00076789 RMS(Int)= 0.06880708 Iteration 14 RMS(Cart)= 0.00041880 RMS(Int)= 0.06883787 Iteration 15 RMS(Cart)= 0.00022797 RMS(Int)= 0.06885490 Iteration 16 RMS(Cart)= 0.00012396 RMS(Int)= 0.06886424 Iteration 17 RMS(Cart)= 0.00006737 RMS(Int)= 0.06886934 Iteration 18 RMS(Cart)= 0.00003660 RMS(Int)= 0.06887212 Iteration 19 RMS(Cart)= 0.00001988 RMS(Int)= 0.06887363 Iteration 20 RMS(Cart)= 0.00001080 RMS(Int)= 0.06887446 Iteration 21 RMS(Cart)= 0.00000586 RMS(Int)= 0.06887490 Iteration 22 RMS(Cart)= 0.00000318 RMS(Int)= 0.06887514 Iteration 23 RMS(Cart)= 0.00000173 RMS(Int)= 0.06887528 Iteration 24 RMS(Cart)= 0.00000094 RMS(Int)= 0.06887535 ITry= 2 IFail=0 DXMaxC= 2.97D+00 DCOld= 3.38D+00 DXMaxT= 1.41D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69387 0.00011 0.00024 -0.02117 -0.00997 2.68390 R2 2.94230 -0.00092 -0.00346 0.09433 -0.00394 2.93837 R3 2.07141 0.00023 -0.00011 0.01237 0.01103 2.08243 R4 2.92533 -0.00002 0.00136 -0.09220 -0.10068 2.82465 R5 2.66992 -0.00011 0.00020 -0.00393 0.02221 2.69213 R6 2.07658 -0.00073 0.00031 -0.02942 -0.02617 2.05041 R7 2.08363 0.00045 -0.00048 0.02861 0.02527 2.10890 R8 2.66448 0.00055 0.00078 -0.05190 -0.02808 2.63640 R9 2.07314 0.00005 -0.00032 0.01696 0.01495 2.08809 R10 2.69401 0.00047 0.00085 -0.01792 -0.03134 2.66267 R11 2.92964 -0.00024 -0.00089 0.02657 0.00569 2.93534 R12 2.06748 0.00002 -0.00009 -0.00336 -0.00312 2.06436 R13 2.86415 -0.00027 -0.00107 0.04441 0.05165 2.91580 R14 2.93805 -0.00050 -0.00075 -0.01597 -0.00759 2.93046 R15 2.06763 -0.00004 -0.00007 -0.00438 -0.00402 2.06362 R16 2.85969 0.00054 0.00099 -0.02007 0.00106 2.86075 R17 2.94067 -0.00066 -0.00167 0.03611 0.03304 2.97371 R18 2.05394 -0.00005 -0.00001 0.00014 0.00012 2.05406 R19 2.53494 -0.00300 -0.00161 0.03146 0.06444 2.59938 R20 2.05404 -0.00014 -0.00011 -0.00137 -0.00134 2.05270 R21 2.06719 0.00054 0.00036 0.00020 0.00054 2.06773 R22 2.06929 -0.00024 -0.00026 0.01335 0.01176 2.08104 R23 2.93721 -0.00111 -0.00057 -0.00886 0.00608 2.94329 R24 2.06602 0.00088 0.00103 -0.00078 0.00033 2.06635 R25 2.06682 -0.00011 0.00006 -0.01238 -0.01108 2.05574 A1 1.83407 0.00045 0.00061 -0.05086 -0.14262 1.69145 A2 1.89459 0.00021 -0.00096 0.08531 0.08921 1.98380 A3 1.97072 -0.00067 -0.00201 0.00167 0.06917 2.03989 A4 1.94856 -0.00026 0.00038 -0.00963 -0.03058 1.91799 A5 1.91027 -0.00001 0.00038 -0.00636 0.01854 1.92881 A6 1.90553 0.00026 0.00151 -0.02016 -0.01338 1.89215 A7 1.91597 -0.00076 0.00060 -0.10273 -0.46699 1.44898 A8 1.91351 -0.00084 -0.00002 0.00812 0.13167 2.04518 A9 1.91581 0.00020 -0.00017 0.05003 0.06938 1.98519 A10 1.89769 0.00068 0.00134 -0.09203 -0.42147 1.47621 A11 1.90949 0.00012 -0.00021 0.02474 0.02081 1.93030 A12 1.89995 -0.00016 0.00109 -0.07394 0.06483 1.96478 A13 1.92726 -0.00001 -0.00203 0.08131 0.10002 2.02728 A14 1.94730 -0.00005 0.00014 -0.03072 -0.05462 1.89268 A15 1.82935 0.00040 0.00187 -0.06006 -0.14992 1.67943 A16 1.91478 -0.00038 -0.00046 -0.00880 0.01363 1.92841 A17 1.90317 0.00005 -0.00154 0.09683 0.08607 1.98924 A18 1.92000 0.00031 -0.00073 0.06191 0.06504 1.98504 A19 1.94793 -0.00034 0.00084 -0.06578 0.01575 1.96368 A20 1.91456 -0.00106 0.00013 -0.14242 -0.56613 1.34843 A21 1.92820 -0.00024 -0.00403 0.05121 0.05950 1.98770 A22 1.85007 -0.00004 0.00136 -0.02200 -0.03506 1.81501 A23 1.89971 0.00033 -0.00317 0.09726 0.07030 1.97001 A24 1.96341 -0.00003 0.00202 -0.03689 -0.02172 1.94169 A25 1.93125 0.00004 0.00127 -0.03131 -0.03093 1.90032 A26 1.88837 -0.00004 0.00233 -0.05465 -0.04562 1.84275 A27 1.92835 -0.00042 -0.00305 0.05641 0.06395 1.99229 A28 1.86286 -0.00005 0.00052 -0.00055 -0.01740 1.84546 A29 1.88036 0.00059 0.00479 -0.09434 -0.08814 1.79222 A30 1.96035 0.00043 0.00268 -0.03265 -0.01836 1.94198 A31 1.93483 -0.00011 -0.00057 -0.00686 -0.00417 1.93066 A32 1.89389 -0.00044 -0.00420 0.07559 0.06168 1.95557 A33 2.12137 0.00018 0.00145 -0.04356 -0.04587 2.07550 A34 1.99804 0.00006 -0.00047 -0.00240 -0.00587 1.99216 A35 2.16377 -0.00025 -0.00099 0.04508 0.03004 2.19381 A36 1.99757 0.00024 -0.00029 -0.00015 -0.00482 1.99275 A37 2.12077 0.00020 0.00132 -0.04416 -0.05457 2.06620 A38 2.16480 -0.00044 -0.00105 0.04148 0.01635 2.18115 A39 1.89706 0.00031 0.00318 -0.11271 -0.09619 1.80087 A40 1.90823 -0.00047 -0.00526 0.11878 0.10441 2.01265 A41 1.91503 -0.00021 -0.00116 0.01788 0.00843 1.92346 A42 1.86275 0.00037 0.00326 -0.03984 -0.03041 1.83235 A43 1.94829 -0.00055 -0.00400 0.03149 0.03429 1.98258 A44 1.93131 0.00055 0.00405 -0.01606 -0.02101 1.91030 A45 1.90940 0.00000 0.00000 -0.00438 -0.00684 1.90256 A46 1.91009 0.00005 -0.00397 0.11154 0.09252 2.00260 A47 1.88856 0.00018 0.00493 -0.11996 -0.10465 1.78391 A48 1.94757 -0.00026 -0.00344 0.07978 0.07150 2.01907 A49 1.93985 -0.00036 -0.00050 -0.02098 -0.03204 1.90780 A50 1.86703 0.00042 0.00306 -0.05042 -0.03768 1.82935 D1 -0.08547 -0.00087 0.01269 -0.85298 -0.60166 -0.68713 D2 2.00132 -0.00083 0.01298 -0.84894 -0.67610 1.32522 D3 -2.16647 -0.00078 0.01294 -0.81385 -0.56627 -2.73274 D4 1.99206 0.00050 0.00489 -0.09183 -0.12521 1.86685 D5 -0.06519 0.00023 0.00556 -0.15613 -0.12494 -0.19012 D6 -2.15884 0.00060 0.00374 -0.04007 -0.07096 -2.22980 D7 -0.05839 0.00012 0.00548 -0.15862 -0.13919 -0.19758 D8 -2.11564 -0.00015 0.00615 -0.22291 -0.13892 -2.25455 D9 2.07389 0.00022 0.00433 -0.10686 -0.08494 1.98895 D10 -2.17016 -0.00003 0.00307 -0.12272 -0.11492 -2.28507 D11 2.05578 -0.00031 0.00373 -0.18701 -0.11464 1.94114 D12 -0.03788 0.00007 0.00192 -0.07096 -0.06067 -0.09854 D13 -1.11535 0.00002 -0.00062 -0.03516 -0.08839 -1.20374 D14 3.03613 0.00022 -0.00159 -0.00614 -0.07302 2.96311 D15 1.00848 0.00013 -0.00344 0.02152 -0.03377 0.97471 D16 3.13149 -0.00013 -0.00041 0.03124 0.03694 -3.11476 D17 0.99978 0.00007 -0.00137 0.06025 0.05231 1.05210 D18 -1.02786 -0.00002 -0.00322 0.08792 0.09156 -0.93631 D19 0.99383 0.00003 -0.00211 0.06011 0.07159 1.06542 D20 -1.13788 0.00023 -0.00307 0.08912 0.08697 -1.05091 D21 3.11766 0.00014 -0.00492 0.11679 0.12621 -3.03931 D22 2.28531 0.00099 -0.02480 1.45259 1.17628 -2.82160 D23 -1.89992 0.00073 -0.02517 1.51924 1.36716 -0.53276 D24 0.21002 0.00126 -0.02692 1.59218 1.28584 1.49585 D25 -0.25557 -0.00102 0.03087 -1.70158 -1.35734 -1.61291 D26 -2.33934 -0.00031 0.02944 -1.61472 -1.31951 2.62433 D27 1.84731 -0.00035 0.03025 -1.64834 -1.47354 0.37377 D28 0.19363 0.00038 -0.02195 1.11279 0.79905 0.99268 D29 -1.89342 0.00019 -0.02235 1.13318 0.90729 -0.98613 D30 2.26503 -0.00001 -0.02092 1.03239 0.73890 3.00393 D31 -3.08231 -0.00010 -0.00298 0.04219 0.02264 -3.05967 D32 -0.94621 0.00015 -0.00119 0.03542 0.02699 -0.91922 D33 1.08492 -0.00010 -0.00342 0.07623 0.04821 1.13313 D34 -0.93384 -0.00021 -0.00359 0.03892 0.00738 -0.92646 D35 1.20226 0.00004 -0.00180 0.03215 0.01172 1.21398 D36 -3.04979 -0.00020 -0.00403 0.07297 0.03294 -3.01685 D37 1.18114 -0.00016 -0.00549 0.15992 0.18763 1.36877 D38 -2.96595 0.00009 -0.00370 0.15315 0.19198 -2.77397 D39 -0.93481 -0.00015 -0.00593 0.19396 0.21320 -0.72162 D40 2.11729 -0.00005 0.00197 0.18706 0.18147 2.29876 D41 -1.02833 -0.00016 0.00162 -0.04630 -0.02419 -1.05252 D42 0.00821 0.00030 0.00486 0.15997 0.14377 0.15198 D43 -3.13741 0.00018 0.00451 -0.07339 -0.06189 3.08388 D44 -2.13059 0.00029 0.00014 0.26202 0.22374 -1.90686 D45 1.00697 0.00018 -0.00022 0.02866 0.01808 1.02505 D46 -3.09580 -0.00054 0.00566 -0.20840 -0.19874 2.98864 D47 -1.06859 -0.00018 0.00834 -0.25349 -0.23863 -1.30722 D48 1.05247 0.00007 0.00932 -0.18652 -0.18645 0.86602 D49 -0.97383 -0.00060 -0.00054 -0.10117 -0.09542 -1.06926 D50 1.05338 -0.00025 0.00214 -0.14627 -0.13531 0.91807 D51 -3.10874 0.00001 0.00312 -0.07930 -0.08313 3.09131 D52 1.18447 -0.00064 0.00451 -0.20418 -0.16735 1.01712 D53 -3.07150 -0.00029 0.00719 -0.24927 -0.20724 3.00444 D54 -0.95044 -0.00003 0.00818 -0.18230 -0.15506 -1.10550 D55 1.02485 0.00020 0.00092 -0.01270 -0.02592 0.99893 D56 -2.12603 0.00005 -0.00053 -0.33807 -0.31202 -2.43806 D57 3.14073 -0.00009 -0.00089 0.03708 0.03041 -3.11205 D58 -0.01015 -0.00025 -0.00234 -0.28828 -0.25570 -0.26585 D59 -0.99725 -0.00025 -0.00283 0.06001 0.05682 -0.94044 D60 2.13505 -0.00040 -0.00428 -0.26535 -0.22929 1.90576 D61 -1.05943 0.00002 0.00983 -0.19037 -0.13180 -1.19122 D62 3.08497 0.00032 0.01647 -0.35820 -0.28927 2.79570 D63 1.05638 -0.00031 0.01231 -0.29185 -0.22968 0.82670 D64 3.11186 0.00022 0.01087 -0.19543 -0.15256 2.95930 D65 0.97307 0.00051 0.01751 -0.36327 -0.31004 0.66303 D66 -1.05552 -0.00011 0.01335 -0.29691 -0.25045 -1.30596 D67 0.95131 0.00005 0.01069 -0.20149 -0.16991 0.78141 D68 -1.18748 0.00034 0.01734 -0.36932 -0.32738 -1.51486 D69 3.06712 -0.00028 0.01318 -0.30297 -0.26779 2.79933 D70 -0.00851 0.00010 -0.00064 0.00203 0.00235 -0.00616 D71 -3.14054 0.00026 0.00082 0.33727 0.31067 -2.82988 D72 3.12894 -0.00001 -0.00099 -0.23803 -0.21979 2.90915 D73 -0.00309 0.00015 0.00047 0.09722 0.08853 0.08544 D74 -0.00055 -0.00023 -0.01320 0.26708 0.22559 0.22505 D75 2.11571 -0.00034 -0.02027 0.45642 0.39678 2.51249 D76 -2.08501 -0.00023 -0.01902 0.43169 0.37341 -1.71159 D77 -2.10469 -0.00012 -0.01385 0.37627 0.31896 -1.78573 D78 0.01157 -0.00023 -0.02092 0.56561 0.49015 0.50171 D79 2.09404 -0.00011 -0.01967 0.54088 0.46678 2.56082 D80 2.10661 -0.00060 -0.01796 0.41647 0.34936 2.45598 D81 -2.06031 -0.00071 -0.02503 0.60581 0.52055 -1.53977 D82 0.02216 -0.00059 -0.02378 0.58108 0.49718 0.51934 Item Value Threshold Converged? Maximum Force 0.002996 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 2.971378 0.001800 NO RMS Displacement 0.449298 0.001200 NO Predicted change in Energy=-7.336865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.830677 1.376245 0.323412 2 8 0 -2.462622 1.605190 0.628601 3 6 0 -2.630178 2.710177 -0.254830 4 6 0 -4.274655 2.866430 0.324771 5 1 0 -3.993860 0.937292 -0.674107 6 1 0 -1.730974 3.155421 -0.667717 7 1 0 -3.384917 2.533218 -1.057618 8 1 0 -4.452768 3.179066 -0.719974 9 8 0 -3.086142 3.379423 0.881205 10 6 0 -4.623264 0.592665 1.319433 11 1 0 -4.337048 -0.459658 1.383161 12 6 0 -5.502040 3.067234 1.255355 13 1 0 -5.914520 4.078222 1.238913 14 6 0 -6.081822 0.747503 0.840477 15 1 0 -6.705316 -0.139151 0.759335 16 6 0 -6.528032 2.048230 0.807365 17 1 0 -7.571536 2.347728 0.771001 18 6 0 -4.583935 1.210393 2.741278 19 1 0 -5.326276 0.622398 3.289419 20 1 0 -3.641691 1.064348 3.292256 21 6 0 -4.916799 2.730561 2.676773 22 1 0 -5.497004 3.124678 3.515642 23 1 0 -3.991264 3.302156 2.685810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420257 0.000000 3 C 1.885455 1.424614 0.000000 4 C 1.554918 2.228565 1.750616 0.000000 5 H 1.101976 2.118448 2.275641 2.190473 0.000000 6 H 2.925160 2.149178 1.085028 2.745699 3.168720 7 H 1.855946 2.134291 1.115981 1.677397 1.750677 8 H 2.173895 2.873399 1.938569 1.104969 2.288723 9 O 2.208662 1.897495 1.395123 1.409022 3.034295 10 C 1.494740 2.484115 3.306744 2.506170 2.118754 11 H 2.179454 2.889019 3.955285 3.490980 2.510299 12 C 2.553706 3.430518 3.264312 1.553313 3.245625 13 H 3.532878 4.289985 3.858720 2.234559 4.148978 14 C 2.393810 3.725470 4.118936 2.832253 2.586420 15 H 3.278719 4.589147 5.074835 3.889791 3.250458 16 C 2.821613 4.093385 4.093861 2.445415 3.138626 17 H 3.890777 5.164557 5.059715 3.367135 4.108215 18 C 2.537908 3.019808 3.878554 2.945780 3.476726 19 H 3.406215 4.030676 4.918279 3.864030 4.193331 20 H 2.991158 2.962730 4.039026 3.529038 3.983992 21 C 2.924404 3.388872 3.717976 2.441869 3.911013 22 H 4.002998 4.455483 4.754678 3.426732 4.959646 23 H 3.052187 3.073849 3.293988 2.417576 4.108725 6 7 8 9 10 6 H 0.000000 7 H 1.809610 0.000000 8 H 2.722399 1.292838 0.000000 9 O 2.070222 2.136437 2.114612 0.000000 10 C 4.345322 3.309021 3.298139 3.212601 0.000000 11 H 4.905764 3.977595 4.204389 4.068817 1.092413 12 C 4.234019 3.180759 2.239509 2.464551 2.626756 13 H 4.689228 3.749665 2.604311 2.935302 3.717920 14 C 5.196403 3.750312 3.316824 3.987826 1.542973 15 H 6.134717 4.633349 4.274680 5.049122 2.276885 16 C 5.139407 3.686807 2.813943 3.691088 2.451331 17 H 6.069139 4.572312 3.555396 4.603835 3.474670 18 C 4.852192 4.197514 3.984111 3.226135 1.550734 19 H 5.916193 5.129994 4.834750 4.291723 2.091879 20 H 4.868759 4.598360 4.607371 3.388417 2.253442 21 C 4.638492 4.041198 3.457509 2.645069 2.549340 22 H 5.628892 5.072026 4.362777 3.580141 3.463791 23 H 4.046800 3.869390 3.439113 2.020350 3.099637 11 12 13 14 15 11 H 0.000000 12 C 3.716519 0.000000 13 H 4.806410 1.092019 0.000000 14 C 2.189973 2.426814 3.358635 0.000000 15 H 2.469934 3.460464 4.317590 1.086960 0.000000 16 C 3.379565 1.513844 2.164138 1.375533 2.195079 17 H 4.326438 2.243904 2.441158 2.187417 2.633446 18 C 2.166680 2.549263 3.500286 2.463935 3.201503 19 H 2.404836 3.185206 4.061198 2.565896 2.980442 20 H 2.539834 3.409020 4.297140 3.473593 4.153299 21 C 3.490994 1.573621 2.208863 2.943090 3.887236 22 H 4.329023 2.261023 2.503410 3.626221 4.439575 23 H 3.995961 2.093761 2.528775 3.781790 4.787481 16 17 18 19 20 16 C 0.000000 17 H 1.086242 0.000000 18 C 2.867316 3.755168 0.000000 19 H 3.104482 3.789511 1.094197 0.000000 20 H 3.933659 4.842259 1.101240 1.741595 0.000000 21 C 2.560533 3.290312 1.557521 2.233240 2.186547 22 H 3.091362 3.527094 2.257836 2.518280 2.781556 23 H 3.396480 4.170824 2.174812 3.054129 2.344731 21 22 23 21 C 0.000000 22 H 1.093466 0.000000 23 H 1.087850 1.728402 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574834 -0.867752 -0.434381 2 8 0 1.703169 -0.975100 0.421462 3 6 0 2.234802 0.026339 -0.441098 4 6 0 0.618140 0.676799 -0.608317 5 1 0 0.712246 -1.359073 -1.411148 6 1 0 3.310520 0.167901 -0.432317 7 1 0 1.855483 -0.035500 -1.488813 8 1 0 0.978107 0.903783 -1.628052 9 8 0 1.570447 0.917647 0.401856 10 6 0 -0.742711 -1.294807 0.127712 11 1 0 -0.823256 -2.370909 0.297660 12 6 0 -0.766575 1.299851 -0.280975 13 1 0 -0.826640 2.375140 -0.461675 14 6 0 -1.768479 -0.815887 -0.920716 15 1 0 -2.531421 -1.509518 -1.264631 16 6 0 -1.767632 0.543879 -1.128392 17 1 0 -2.571627 1.102273 -1.599252 18 6 0 -1.108473 -0.551027 1.438356 19 1 0 -2.144189 -0.855277 1.617219 20 1 0 -0.557203 -0.876859 2.334272 21 6 0 -0.933416 0.985345 1.251843 22 1 0 -1.663972 1.612021 1.770719 23 1 0 0.030086 1.289201 1.655271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0719497 1.2129121 1.1475064 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 691.3797018118 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= 7.70D-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= 0.998202 0.039601 0.044768 0.004472 Ang= 6.87 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) = -500.351852120 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0070 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 -0.028165649 -0.050153335 0.026920129 2 8 0.017293151 -0.107488251 -0.080778931 3 6 0.169227138 0.006771450 0.002405899 4 6 -0.130484790 0.021249733 0.074926491 5 1 0.004703465 -0.004540775 0.001557509 6 1 0.017157790 -0.000036110 0.004443711 7 1 0.071513025 0.000986259 -0.014246859 8 1 -0.039627331 0.020700552 0.024731365 9 8 -0.062250273 0.129104091 -0.069876383 10 6 -0.018708463 -0.003660309 0.007309807 11 1 0.002829248 -0.001131602 -0.004467505 12 6 0.001271219 -0.010037704 0.005206689 13 1 0.004454861 0.002974442 -0.003290576 14 6 -0.004459967 0.028587123 0.010411885 15 1 -0.002527699 0.002567917 -0.005111875 16 6 0.011037620 -0.032226218 0.020917774 17 1 -0.001498916 -0.004003274 -0.009376838 18 6 -0.003820306 0.005538616 0.010443557 19 1 -0.003431199 0.005994001 0.006170078 20 1 0.001062958 -0.001444638 -0.009212743 21 6 0.000047994 -0.001862995 -0.005935610 22 1 -0.008280113 -0.006659099 -0.001620168 23 1 0.002656237 -0.001229874 0.008472594 ------------------------------------------------------------------- Cartesian Forces: Max 0.169227138 RMS 0.040247923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.173400906 RMS 0.033739829 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 11 10 DE= 2.34D-01 DEPred=-7.34D-02 R=-3.18D+00 Trust test=-3.18D+00 RLast= 4.23D+00 DXMaxT set to 7.03D-01 ITU= -1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55368. Iteration 1 RMS(Cart)= 0.11519199 RMS(Int)= 0.11319472 Iteration 2 RMS(Cart)= 0.09372455 RMS(Int)= 0.06319910 Iteration 3 RMS(Cart)= 0.07384972 RMS(Int)= 0.02547524 Iteration 4 RMS(Cart)= 0.02712024 RMS(Int)= 0.01819798 Iteration 5 RMS(Cart)= 0.00115998 RMS(Int)= 0.01816114 Iteration 6 RMS(Cart)= 0.00002608 RMS(Int)= 0.01816114 Iteration 7 RMS(Cart)= 0.00000069 RMS(Int)= 0.01816114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68390 0.08466 0.00552 0.00000 0.00185 2.68574 R2 2.93837 0.10011 0.00218 0.00000 0.01772 2.95609 R3 2.08243 -0.00030 -0.00611 0.00000 -0.00611 2.07633 R4 2.82465 0.02174 0.05574 0.00000 0.06062 2.88527 R5 2.69213 0.03167 -0.01230 0.00000 -0.01575 2.67638 R6 2.05041 0.01251 0.01449 0.00000 0.01449 2.06490 R7 2.10890 -0.03828 -0.01399 0.00000 -0.01399 2.09491 R8 2.63640 0.09613 0.01555 0.00000 0.01660 2.65300 R9 2.08809 -0.01114 -0.00828 0.00000 -0.00828 2.07981 R10 2.66267 0.07777 0.01735 0.00000 0.02164 2.68431 R11 2.93534 -0.00402 -0.00315 0.00000 0.00134 2.93668 R12 2.06436 0.00157 0.00173 0.00000 0.00173 2.06609 R13 2.91580 -0.00086 -0.02860 0.00000 -0.03322 2.88257 R14 2.93046 0.00890 0.00420 0.00000 0.00357 2.93404 R15 2.06362 0.00112 0.00222 0.00000 0.00222 2.06584 R16 2.86075 0.00371 -0.00059 0.00000 -0.00616 2.85459 R17 2.97371 0.00311 -0.01830 0.00000 -0.01871 2.95500 R18 2.05406 -0.00026 -0.00007 0.00000 -0.00007 2.05399 R19 2.59938 -0.02415 -0.03568 0.00000 -0.04803 2.55136 R20 2.05270 0.00065 0.00074 0.00000 0.00074 2.05344 R21 2.06773 0.00220 -0.00030 0.00000 -0.00030 2.06743 R22 2.08104 -0.00351 -0.00651 0.00000 -0.00651 2.07453 R23 2.94329 -0.00061 -0.00336 0.00000 -0.00492 2.93836 R24 2.06635 0.00075 -0.00018 0.00000 -0.00018 2.06617 R25 2.05574 0.00168 0.00613 0.00000 0.00613 2.06187 A1 1.69145 0.03125 0.07897 0.00000 0.11197 1.80341 A2 1.98380 0.00452 -0.04940 0.00000 -0.05322 1.93058 A3 2.03989 -0.01740 -0.03830 0.00000 -0.06283 1.97706 A4 1.91799 0.00681 0.01693 0.00000 0.01812 1.93610 A5 1.92881 -0.02909 -0.01026 0.00000 -0.01503 1.91378 A6 1.89215 0.00509 0.00741 0.00000 0.00953 1.90168 A7 1.44898 0.12177 0.25856 0.00000 0.35903 1.80801 A8 2.04518 0.03819 -0.07290 0.00000 -0.09902 1.94616 A9 1.98519 -0.06325 -0.03842 0.00000 -0.05881 1.92639 A10 1.47621 0.03974 0.23336 0.00000 0.33594 1.81215 A11 1.93030 -0.02103 -0.01152 0.00000 -0.00537 1.92493 A12 1.96478 0.05254 -0.03590 0.00000 -0.06558 1.89920 A13 2.02728 -0.03156 -0.05538 0.00000 -0.07472 1.95256 A14 1.89268 0.00660 0.03024 0.00000 0.03251 1.92519 A15 1.67943 -0.00986 0.08301 0.00000 0.11939 1.79881 A16 1.92841 0.00000 -0.00755 0.00000 -0.01298 1.91542 A17 1.98924 -0.00338 -0.04766 0.00000 -0.04767 1.94157 A18 1.98504 -0.01119 -0.03601 0.00000 -0.03502 1.95001 A19 1.96368 0.01819 -0.00872 0.00000 -0.03651 1.92718 A20 1.34843 0.17340 0.31346 0.00000 0.42751 1.77593 A21 1.98770 -0.01321 -0.03295 0.00000 -0.03688 1.95082 A22 1.81501 0.00649 0.01941 0.00000 0.02515 1.84015 A23 1.97001 0.01320 -0.03893 0.00000 -0.03783 1.93218 A24 1.94169 0.00417 0.01203 0.00000 0.00816 1.94985 A25 1.90032 0.00501 0.01712 0.00000 0.01944 1.91976 A26 1.84275 -0.01599 0.02526 0.00000 0.02545 1.86819 A27 1.99229 -0.00915 -0.03541 0.00000 -0.03925 1.95304 A28 1.84546 0.00122 0.00964 0.00000 0.01580 1.86126 A29 1.79222 0.01096 0.04880 0.00000 0.04854 1.84076 A30 1.94198 0.00751 0.01017 0.00000 0.00645 1.94843 A31 1.93066 0.00285 0.00231 0.00000 0.00332 1.93398 A32 1.95557 -0.01411 -0.03415 0.00000 -0.03340 1.92217 A33 2.07550 0.00025 0.02540 0.00000 0.02742 2.10291 A34 1.99216 0.01121 0.00325 0.00000 0.00421 1.99638 A35 2.19381 -0.01141 -0.01663 0.00000 -0.01432 2.17949 A36 1.99275 0.00808 0.00267 0.00000 0.00439 1.99714 A37 2.06620 0.00229 0.03021 0.00000 0.03415 2.10035 A38 2.18115 -0.00986 -0.00905 0.00000 -0.00452 2.17663 A39 1.80087 0.00300 0.05326 0.00000 0.05292 1.85379 A40 2.01265 -0.00635 -0.05781 0.00000 -0.05816 1.95448 A41 1.92346 0.00556 -0.00467 0.00000 -0.00409 1.91937 A42 1.83235 0.00239 0.01684 0.00000 0.01614 1.84848 A43 1.98258 -0.01066 -0.01899 0.00000 -0.02162 1.96096 A44 1.91030 0.00486 0.01163 0.00000 0.01494 1.92524 A45 1.90256 0.00316 0.00379 0.00000 0.00397 1.90652 A46 2.00260 -0.00154 -0.05123 0.00000 -0.04977 1.95283 A47 1.78391 0.00371 0.05794 0.00000 0.05847 1.84238 A48 2.01907 -0.00571 -0.03959 0.00000 -0.04065 1.97842 A49 1.90780 -0.00008 0.01774 0.00000 0.02158 1.92938 A50 1.82935 0.00161 0.02086 0.00000 0.01953 1.84888 D1 -0.68713 -0.01224 0.33313 0.00000 0.30124 -0.38588 D2 1.32522 0.01403 0.37434 0.00000 0.36189 1.68711 D3 -2.73274 0.00951 0.31353 0.00000 0.27752 -2.45522 D4 1.86685 0.02738 0.06933 0.00000 0.08246 1.94931 D5 -0.19012 0.03340 0.06918 0.00000 0.06516 -0.12497 D6 -2.22980 0.01784 0.03929 0.00000 0.05173 -2.17807 D7 -0.19758 0.00520 0.07707 0.00000 0.07773 -0.11985 D8 -2.25455 0.01122 0.07692 0.00000 0.06042 -2.19413 D9 1.98895 -0.00434 0.04703 0.00000 0.04700 2.03595 D10 -2.28507 0.01286 0.06363 0.00000 0.06398 -2.22110 D11 1.94114 0.01887 0.06348 0.00000 0.04667 1.98781 D12 -0.09854 0.00332 0.03359 0.00000 0.03325 -0.06530 D13 -1.20374 0.00385 0.04894 0.00000 0.06840 -1.13534 D14 2.96311 0.00179 0.04043 0.00000 0.06281 3.02593 D15 0.97471 0.01085 0.01870 0.00000 0.03666 1.01137 D16 -3.11476 -0.00602 -0.02045 0.00000 -0.02492 -3.13968 D17 1.05210 -0.00808 -0.02897 0.00000 -0.03052 1.02158 D18 -0.93631 0.00098 -0.05069 0.00000 -0.05666 -0.99297 D19 1.06542 0.00007 -0.03964 0.00000 -0.04396 1.02146 D20 -1.05091 -0.00200 -0.04815 0.00000 -0.04956 -1.10046 D21 -3.03931 0.00706 -0.06988 0.00000 -0.07570 -3.11502 D22 -2.82160 -0.06169 -0.65128 0.00000 -0.62843 2.83315 D23 -0.53276 -0.12179 -0.75697 0.00000 -0.77135 -1.30411 D24 1.49585 -0.14583 -0.71194 0.00000 -0.70477 0.79109 D25 -1.61291 0.13017 0.75153 0.00000 0.74119 -0.87172 D26 2.62433 0.06633 0.73059 0.00000 0.71255 -2.94631 D27 0.37377 0.07544 0.81587 0.00000 0.83186 1.20563 D28 0.99268 -0.05729 -0.44242 0.00000 -0.40376 0.58892 D29 -0.98613 -0.05851 -0.50235 0.00000 -0.48780 -1.47392 D30 3.00393 -0.05656 -0.40911 0.00000 -0.37019 2.63373 D31 -3.05967 0.00020 -0.01254 0.00000 -0.00661 -3.06628 D32 -0.91922 0.00485 -0.01494 0.00000 -0.01181 -0.93103 D33 1.13313 -0.00561 -0.02669 0.00000 -0.02049 1.11264 D34 -0.92646 0.00079 -0.00408 0.00000 0.00136 -0.92511 D35 1.21398 0.00544 -0.00649 0.00000 -0.00385 1.21014 D36 -3.01685 -0.00502 -0.01824 0.00000 -0.01252 -3.02937 D37 1.36877 0.00272 -0.10389 0.00000 -0.12318 1.24559 D38 -2.77397 0.00737 -0.10629 0.00000 -0.12839 -2.90235 D39 -0.72162 -0.00309 -0.11804 0.00000 -0.13706 -0.85868 D40 2.29876 -0.01118 -0.10048 0.00000 -0.10207 2.19669 D41 -1.05252 -0.01240 0.01339 0.00000 0.01170 -1.04081 D42 0.15198 -0.00161 -0.07960 0.00000 -0.07784 0.07414 D43 3.08388 -0.00283 0.03427 0.00000 0.03594 3.11982 D44 -1.90686 -0.00036 -0.12388 0.00000 -0.12154 -2.02839 D45 1.02505 -0.00158 -0.01001 0.00000 -0.00776 1.01729 D46 2.98864 0.00169 0.11004 0.00000 0.11467 3.10331 D47 -1.30722 0.00347 0.13212 0.00000 0.13740 -1.16982 D48 0.86602 0.00972 0.10323 0.00000 0.11128 0.97730 D49 -1.06926 -0.00183 0.05283 0.00000 0.05399 -1.01527 D50 0.91807 -0.00005 0.07492 0.00000 0.07672 0.99478 D51 3.09131 0.00621 0.04603 0.00000 0.05059 -3.14128 D52 1.01712 -0.00316 0.09266 0.00000 0.08921 1.10633 D53 3.00444 -0.00138 0.11474 0.00000 0.11194 3.11639 D54 -1.10550 0.00488 0.08585 0.00000 0.08582 -1.01968 D55 0.99893 0.00745 0.01435 0.00000 0.01602 1.01496 D56 -2.43806 0.00739 0.17276 0.00000 0.17376 -2.26429 D57 -3.11205 0.00155 -0.01684 0.00000 -0.01804 -3.13009 D58 -0.26585 0.00149 0.14157 0.00000 0.13970 -0.12615 D59 -0.94044 0.00041 -0.03146 0.00000 -0.03353 -0.97397 D60 1.90576 0.00035 0.12695 0.00000 0.12421 2.02997 D61 -1.19122 -0.00562 0.07297 0.00000 0.06441 -1.12682 D62 2.79570 0.00082 0.16016 0.00000 0.15549 2.95119 D63 0.82670 -0.00262 0.12717 0.00000 0.12137 0.94807 D64 2.95930 -0.00268 0.08447 0.00000 0.08037 3.03967 D65 0.66303 0.00376 0.17166 0.00000 0.17145 0.83448 D66 -1.30596 0.00032 0.13867 0.00000 0.13733 -1.16864 D67 0.78141 -0.00422 0.09408 0.00000 0.09375 0.87516 D68 -1.51486 0.00222 0.18127 0.00000 0.18483 -1.33003 D69 2.79933 -0.00122 0.14827 0.00000 0.15071 2.95004 D70 -0.00616 -0.00121 -0.00130 0.00000 -0.00143 -0.00759 D71 -2.82988 -0.00382 -0.17201 0.00000 -0.17473 -3.00461 D72 2.90915 -0.00061 0.12169 0.00000 0.12409 3.03325 D73 0.08544 -0.00323 -0.04902 0.00000 -0.04921 0.03623 D74 0.22505 0.00115 -0.12491 0.00000 -0.12480 0.10024 D75 2.51249 -0.00306 -0.21969 0.00000 -0.22178 2.29071 D76 -1.71159 -0.00477 -0.20675 0.00000 -0.20810 -1.91970 D77 -1.78573 0.00028 -0.17660 0.00000 -0.17491 -1.96064 D78 0.50171 -0.00393 -0.27139 0.00000 -0.27189 0.22983 D79 2.56082 -0.00564 -0.25845 0.00000 -0.25821 2.30261 D80 2.45598 0.00062 -0.19344 0.00000 -0.19153 2.26445 D81 -1.53977 -0.00360 -0.28822 0.00000 -0.28851 -1.82827 D82 0.51934 -0.00530 -0.27528 0.00000 -0.27483 0.24450 Item Value Threshold Converged? Maximum Force 0.173401 0.000450 NO RMS Force 0.033740 0.000300 NO Maximum Displacement 1.929421 0.001800 NO RMS Displacement 0.288234 0.001200 NO Predicted change in Energy=-2.503831D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.029172 1.334456 0.170872 2 8 0 -2.622458 1.431896 0.348554 3 6 0 -2.322230 2.745754 -0.086752 4 6 0 -4.496778 2.827225 0.169861 5 1 0 -4.265508 0.848458 -0.785785 6 1 0 -1.344105 3.073464 0.273612 7 1 0 -2.363911 2.804796 -1.192972 8 1 0 -4.854291 3.114791 -0.830534 9 8 0 -3.314640 3.534242 0.516875 10 6 0 -4.728694 0.578026 1.297666 11 1 0 -4.424663 -0.471639 1.331295 12 6 0 -5.590905 3.035403 1.253622 13 1 0 -5.997585 4.049927 1.232877 14 6 0 -6.221325 0.724718 1.019541 15 1 0 -6.858266 -0.153297 0.950244 16 6 0 -6.660526 2.001123 0.992789 17 1 0 -7.704842 2.295002 0.931038 18 6 0 -4.452445 1.254892 2.667405 19 1 0 -5.015465 0.682118 3.410278 20 1 0 -3.397715 1.173421 2.960767 21 6 0 -4.885429 2.747526 2.619143 22 1 0 -5.504769 3.046875 3.469004 23 1 0 -4.011620 3.400589 2.640559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421235 0.000000 3 C 2.229750 1.416281 0.000000 4 C 1.564294 2.343491 2.191152 0.000000 5 H 1.098746 2.080081 2.804409 2.209584 0.000000 6 H 3.200670 2.081958 1.092696 3.163977 3.821985 7 H 2.606734 2.080386 1.108578 2.531193 2.758465 8 H 2.203004 3.033720 2.664720 1.100590 2.341993 9 O 2.338661 2.219753 1.403908 1.420473 3.132812 10 C 1.526821 2.462953 3.522319 2.526782 2.151382 11 H 2.182882 2.799494 4.096670 3.498090 2.500004 12 C 2.550407 3.493144 3.544677 1.554023 3.270869 13 H 3.517995 4.362063 4.117101 2.208489 4.162270 14 C 2.428488 3.728561 4.528953 2.848956 2.664533 15 H 3.290077 4.562558 5.482288 3.881898 3.277149 16 C 2.836198 4.128565 4.532185 2.457938 3.198136 17 H 3.874410 5.187954 5.496507 3.339809 4.107188 18 C 2.533410 2.959265 3.787594 2.951597 3.482048 19 H 3.448488 3.957625 4.872508 3.920564 4.265800 20 H 2.864993 2.737058 3.593922 3.425225 3.859446 21 C 2.953638 3.465183 3.727179 2.481206 3.947695 22 H 3.998430 4.544566 4.781489 3.456680 4.946922 23 H 3.220026 3.325479 3.274305 2.582339 4.279915 6 7 8 9 10 6 H 0.000000 7 H 1.806393 0.000000 8 H 3.679980 2.535635 0.000000 9 O 2.038259 2.087954 2.088534 0.000000 10 C 4.327973 4.093163 3.313636 3.368739 0.000000 11 H 4.814176 4.621001 4.209580 4.235861 1.093326 12 C 4.358575 4.056167 2.211924 2.443976 2.604621 13 H 4.850623 4.542981 2.537571 2.824320 3.697077 14 C 5.464458 4.909336 3.317229 4.073686 1.525392 15 H 6.424624 5.791625 4.226995 5.132547 2.278291 16 C 5.470966 4.887161 2.797722 3.711052 2.418704 17 H 6.441831 5.770342 3.449758 4.580516 3.455413 18 C 4.324261 4.654749 3.981994 3.333889 1.552625 19 H 5.388515 5.720700 4.891662 4.404452 2.134526 20 H 3.879212 4.580795 4.501610 3.398968 2.211766 21 C 4.260133 4.570946 3.469311 2.739677 2.545113 22 H 5.246177 5.626510 4.348995 3.707999 3.378198 23 H 3.581213 4.214958 3.583331 2.239124 3.206934 11 12 13 14 15 11 H 0.000000 12 C 3.696687 0.000000 13 H 4.788353 1.093196 0.000000 14 C 2.180931 2.406551 3.339548 0.000000 15 H 2.483741 3.444713 4.299738 1.086925 0.000000 16 C 3.350854 1.510582 2.166733 1.350119 2.163894 17 H 4.309766 2.262959 2.466900 2.162046 2.590603 18 C 2.183316 2.542655 3.501078 2.474970 3.274082 19 H 2.449974 3.243493 4.128894 2.677973 3.185216 20 H 2.532987 3.345356 4.244904 3.455788 4.216373 21 C 3.497697 1.563719 2.203377 2.904324 3.884853 22 H 4.256333 2.217086 2.499848 3.450469 4.291527 23 H 4.108397 2.133330 2.519378 3.830246 4.857023 16 17 18 19 20 16 C 0.000000 17 H 1.086634 0.000000 18 C 2.869986 3.830781 0.000000 19 H 3.207843 3.997596 1.094039 0.000000 20 H 3.899227 4.891737 1.097796 1.749444 0.000000 21 C 2.520539 3.317162 1.554916 2.215562 2.192672 22 H 2.925921 3.441933 2.227365 2.415563 2.864928 23 H 3.419117 4.217188 2.190677 2.998376 2.332314 21 22 23 21 C 0.000000 22 H 1.093369 0.000000 23 H 1.091097 1.743826 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.492357 -0.844264 -0.623836 2 8 0 1.671114 -1.124366 0.119121 3 6 0 2.476035 0.022209 -0.089017 4 6 0 0.502700 0.715525 -0.742019 5 1 0 0.539958 -1.313418 -1.616242 6 1 0 3.271962 0.093562 0.656230 7 1 0 2.905930 0.011657 -1.110792 8 1 0 0.678614 1.018338 -1.785406 9 8 0 1.587426 1.093662 0.093519 10 6 0 -0.785406 -1.297538 0.078339 11 1 0 -0.827612 -2.385189 0.181278 12 6 0 -0.831573 1.292532 -0.192686 13 1 0 -0.893714 2.375579 -0.327686 14 6 0 -1.929924 -0.766877 -0.779155 15 1 0 -2.700979 -1.438924 -1.146896 16 6 0 -1.944807 0.575802 -0.919918 17 1 0 -2.746176 1.139913 -1.389342 18 6 0 -0.912916 -0.626953 1.472864 19 1 0 -1.864593 -0.968864 1.890390 20 1 0 -0.137339 -0.973774 2.168099 21 6 0 -0.853282 0.919845 1.325817 22 1 0 -1.653980 1.437322 1.861128 23 1 0 0.080502 1.307747 1.735782 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0534812 1.1635452 1.0633021 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 677.2991843739 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= 7.04D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.018154 0.015871 0.001871 Ang= 2.77 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 -0.020709 -0.024993 -0.002237 Ang= -3.73 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.581331680 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0091 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 -0.003149036 -0.001004424 -0.002812517 2 8 0.010077290 -0.002928187 -0.005805594 3 6 0.005453433 -0.001218342 0.008520970 4 6 -0.014147185 0.001188017 0.009094922 5 1 0.002349896 0.000884150 -0.001028463 6 1 0.000449405 -0.004002960 0.001150111 7 1 -0.000482278 0.001281364 0.002120144 8 1 0.000745380 0.002650761 0.001977732 9 8 0.001392359 0.009494835 -0.018444302 10 6 -0.005691400 -0.001117960 0.002053220 11 1 0.001375444 -0.000458364 -0.001974334 12 6 0.003859182 -0.001998026 -0.001647939 13 1 0.002407318 0.001455760 -0.001489847 14 6 -0.001218418 0.009484417 0.003840456 15 1 -0.001219285 0.001291348 -0.001915429 16 6 0.003085296 -0.012730719 0.007934480 17 1 -0.000413432 -0.001974071 -0.003387625 18 6 0.000232534 0.001969451 0.004949168 19 1 -0.001887792 0.002836360 0.002680971 20 1 -0.000805071 -0.000615449 -0.005104667 21 6 0.000873700 0.000790168 -0.002232936 22 1 -0.004809802 -0.003820890 -0.000986215 23 1 0.001522462 -0.001457239 0.002507693 ------------------------------------------------------------------- Cartesian Forces: Max 0.018444302 RMS 0.004807356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011912389 RMS 0.002353796 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 12 10 ITU= 0 -1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54617. Iteration 1 RMS(Cart)= 0.07209855 RMS(Int)= 0.02380659 Iteration 2 RMS(Cart)= 0.03330062 RMS(Int)= 0.00303186 Iteration 3 RMS(Cart)= 0.00160335 RMS(Int)= 0.00265690 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00265690 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00265690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68574 0.00880 0.00444 0.00000 0.00350 2.68925 R2 2.95609 0.00437 -0.00753 0.00000 -0.00648 2.94961 R3 2.07633 0.00000 -0.00269 0.00000 -0.00269 2.07364 R4 2.88527 0.00584 0.02188 0.00000 0.02243 2.90770 R5 2.67638 -0.00027 -0.00353 0.00000 -0.00344 2.67294 R6 2.06490 -0.00042 0.00638 0.00000 0.00638 2.07128 R7 2.09491 -0.00203 -0.00616 0.00000 -0.00616 2.08875 R8 2.65300 0.00377 0.00627 0.00000 0.00722 2.66022 R9 2.07981 -0.00135 -0.00364 0.00000 -0.00364 2.07617 R10 2.68431 0.00599 0.00530 0.00000 0.00591 2.69021 R11 2.93668 -0.00119 -0.00384 0.00000 -0.00326 2.93342 R12 2.06609 0.00076 0.00076 0.00000 0.00076 2.06685 R13 2.88257 -0.00193 -0.01006 0.00000 -0.01073 2.87184 R14 2.93404 0.00131 0.00219 0.00000 0.00220 2.93623 R15 2.06584 0.00048 0.00098 0.00000 0.00098 2.06682 R16 2.85459 0.00255 0.00279 0.00000 0.00206 2.85664 R17 2.95500 -0.00102 -0.00783 0.00000 -0.00784 2.94716 R18 2.05399 -0.00021 -0.00003 0.00000 -0.00003 2.05396 R19 2.55136 -0.01191 -0.00896 0.00000 -0.01065 2.54070 R20 2.05344 0.00006 0.00033 0.00000 0.00033 2.05377 R21 2.06743 0.00131 -0.00013 0.00000 -0.00013 2.06730 R22 2.07453 -0.00209 -0.00287 0.00000 -0.00287 2.07167 R23 2.93836 -0.00361 -0.00063 0.00000 -0.00063 2.93773 R24 2.06617 0.00091 -0.00008 0.00000 -0.00008 2.06609 R25 2.06187 0.00040 0.00270 0.00000 0.00270 2.06457 A1 1.80341 0.00178 0.01674 0.00000 0.02121 1.82463 A2 1.93058 -0.00176 -0.01966 0.00000 -0.02027 1.91032 A3 1.97706 0.00169 -0.00346 0.00000 -0.00697 1.97008 A4 1.93610 -0.00002 0.00680 0.00000 0.00652 1.94262 A5 1.91378 -0.00246 -0.00192 0.00000 -0.00220 1.91158 A6 1.90168 0.00074 0.00211 0.00000 0.00251 1.90418 A7 1.80801 -0.00032 0.05897 0.00000 0.07509 1.88310 A8 1.94616 -0.00244 -0.01783 0.00000 -0.02179 1.92437 A9 1.92639 -0.00120 -0.00578 0.00000 -0.00906 1.91732 A10 1.81215 0.00261 0.04672 0.00000 0.06173 1.87388 A11 1.92493 0.00090 -0.00843 0.00000 -0.00804 1.91689 A12 1.89920 0.00384 0.00041 0.00000 -0.00338 1.89582 A13 1.95256 -0.00367 -0.01382 0.00000 -0.01747 1.93509 A14 1.92519 0.00054 0.01208 0.00000 0.01186 1.93705 A15 1.79881 -0.00183 0.01668 0.00000 0.02197 1.82079 A16 1.91542 -0.00088 -0.00035 0.00000 -0.00093 1.91449 A17 1.94157 -0.00290 -0.02098 0.00000 -0.02173 1.91985 A18 1.95001 0.00020 -0.01640 0.00000 -0.01606 1.93396 A19 1.92718 0.00476 0.01134 0.00000 0.00771 1.93489 A20 1.77593 0.00351 0.07572 0.00000 0.09415 1.87009 A21 1.95082 -0.00168 -0.01235 0.00000 -0.01270 1.93812 A22 1.84015 0.00039 0.00542 0.00000 0.00610 1.84625 A23 1.93218 0.00229 -0.01774 0.00000 -0.01783 1.91435 A24 1.94985 0.00053 0.00740 0.00000 0.00689 1.95674 A25 1.91976 0.00096 0.00627 0.00000 0.00670 1.92646 A26 1.86819 -0.00252 0.01102 0.00000 0.01116 1.87935 A27 1.95304 -0.00287 -0.01349 0.00000 -0.01386 1.93918 A28 1.86126 0.00047 0.00088 0.00000 0.00161 1.86287 A29 1.84076 0.00368 0.02163 0.00000 0.02146 1.86222 A30 1.94843 0.00227 0.00651 0.00000 0.00599 1.95443 A31 1.93398 0.00035 0.00046 0.00000 0.00065 1.93463 A32 1.92217 -0.00393 -0.01545 0.00000 -0.01534 1.90684 A33 2.10291 0.00125 0.01008 0.00000 0.01052 2.11344 A34 1.99638 0.00166 0.00091 0.00000 0.00100 1.99738 A35 2.17949 -0.00280 -0.00859 0.00000 -0.00811 2.17139 A36 1.99714 0.00154 0.00024 0.00000 0.00060 1.99773 A37 2.10035 0.00181 0.01115 0.00000 0.01193 2.11228 A38 2.17663 -0.00309 -0.00646 0.00000 -0.00562 2.17101 A39 1.85379 0.00159 0.02363 0.00000 0.02354 1.87734 A40 1.95448 -0.00132 -0.02526 0.00000 -0.02529 1.92919 A41 1.91937 -0.00072 -0.00237 0.00000 -0.00224 1.91713 A42 1.84848 0.00111 0.00780 0.00000 0.00766 1.85615 A43 1.96096 -0.00187 -0.00692 0.00000 -0.00724 1.95372 A44 1.92524 0.00122 0.00331 0.00000 0.00379 1.92904 A45 1.90652 0.00080 0.00157 0.00000 0.00175 1.90828 A46 1.95283 -0.00041 -0.02334 0.00000 -0.02314 1.92969 A47 1.84238 0.00096 0.02522 0.00000 0.02524 1.86762 A48 1.97842 -0.00146 -0.01685 0.00000 -0.01698 1.96144 A49 1.92938 -0.00128 0.00572 0.00000 0.00627 1.93565 A50 1.84888 0.00154 0.00991 0.00000 0.00970 1.85858 D1 -0.38588 0.00056 0.16408 0.00000 0.16143 -0.22446 D2 1.68711 0.00070 0.17161 0.00000 0.17097 1.85808 D3 -2.45522 0.00156 0.15771 0.00000 0.15448 -2.30074 D4 1.94931 -0.00106 0.02335 0.00000 0.02515 1.97447 D5 -0.12497 0.00307 0.03265 0.00000 0.03255 -0.09242 D6 -2.17807 -0.00106 0.01050 0.00000 0.01222 -2.16585 D7 -0.11985 0.00001 0.03357 0.00000 0.03371 -0.08614 D8 -2.19413 0.00414 0.04287 0.00000 0.04110 -2.15303 D9 2.03595 0.00001 0.02072 0.00000 0.02077 2.05672 D10 -2.22110 0.00070 0.02782 0.00000 0.02784 -2.19325 D11 1.98781 0.00483 0.03712 0.00000 0.03524 2.02305 D12 -0.06530 0.00070 0.01498 0.00000 0.01491 -0.05039 D13 -1.13534 0.00044 0.01092 0.00000 0.01353 -1.12181 D14 3.02593 0.00051 0.00557 0.00000 0.00853 3.03446 D15 1.01137 0.00213 -0.00158 0.00000 0.00083 1.01221 D16 -3.13968 -0.00119 -0.00656 0.00000 -0.00721 3.13630 D17 1.02158 -0.00112 -0.01191 0.00000 -0.01220 1.00938 D18 -0.99297 0.00051 -0.01906 0.00000 -0.01990 -1.01287 D19 1.02146 -0.00011 -0.01509 0.00000 -0.01545 1.00601 D20 -1.10046 -0.00004 -0.02043 0.00000 -0.02045 -1.12091 D21 -3.11502 0.00159 -0.02759 0.00000 -0.02814 3.14002 D22 2.83315 0.00048 -0.29922 0.00000 -0.29692 2.53623 D23 -1.30411 -0.00092 -0.32541 0.00000 -0.32786 -1.63197 D24 0.79109 -0.00435 -0.31736 0.00000 -0.31729 0.47379 D25 -0.87172 0.00448 0.33653 0.00000 0.33518 -0.53654 D26 -2.94631 0.00413 0.33151 0.00000 0.32893 -2.61738 D27 1.20563 0.00275 0.35047 0.00000 0.35233 1.55796 D28 0.58892 -0.00564 -0.21590 0.00000 -0.21234 0.37658 D29 -1.47392 -0.00386 -0.22912 0.00000 -0.22809 -1.70202 D30 2.63373 -0.00550 -0.20137 0.00000 -0.19766 2.43608 D31 -3.06628 0.00000 -0.00876 0.00000 -0.00776 -3.07404 D32 -0.93103 0.00137 -0.00829 0.00000 -0.00770 -0.93873 D33 1.11264 -0.00114 -0.01514 0.00000 -0.01417 1.09848 D34 -0.92511 0.00020 -0.00477 0.00000 -0.00424 -0.92934 D35 1.21014 0.00157 -0.00430 0.00000 -0.00417 1.20597 D36 -3.02937 -0.00094 -0.01115 0.00000 -0.01064 -3.04001 D37 1.24559 0.00009 -0.03520 0.00000 -0.03802 1.20756 D38 -2.90235 0.00146 -0.03473 0.00000 -0.03795 -2.94031 D39 -0.85868 -0.00106 -0.04158 0.00000 -0.04443 -0.90310 D40 2.19669 -0.00157 -0.04337 0.00000 -0.04336 2.15333 D41 -1.04081 -0.00064 0.00682 0.00000 0.00688 -1.03393 D42 0.07414 -0.00007 -0.03601 0.00000 -0.03572 0.03842 D43 3.11982 0.00086 0.01417 0.00000 0.01452 3.13434 D44 -2.02839 0.00006 -0.05582 0.00000 -0.05553 -2.08392 D45 1.01729 0.00099 -0.00564 0.00000 -0.00528 1.01201 D46 3.10331 -0.00180 0.04592 0.00000 0.04643 -3.13344 D47 -1.16982 -0.00023 0.05529 0.00000 0.05594 -1.11389 D48 0.97730 -0.00010 0.04106 0.00000 0.04202 1.01932 D49 -1.01527 -0.00168 0.02263 0.00000 0.02277 -0.99249 D50 0.99478 -0.00010 0.03200 0.00000 0.03228 1.02706 D51 -3.14128 0.00002 0.01777 0.00000 0.01837 -3.12291 D52 1.10633 -0.00203 0.04268 0.00000 0.04225 1.14858 D53 3.11639 -0.00045 0.05205 0.00000 0.05175 -3.11505 D54 -1.01968 -0.00033 0.03782 0.00000 0.03784 -0.98184 D55 1.01496 0.00103 0.00540 0.00000 0.00538 1.02033 D56 -2.26429 0.00270 0.07551 0.00000 0.07545 -2.18884 D57 -3.13009 -0.00083 -0.00676 0.00000 -0.00706 -3.13715 D58 -0.12615 0.00085 0.06335 0.00000 0.06302 -0.06314 D59 -0.97397 -0.00160 -0.01272 0.00000 -0.01305 -0.98701 D60 2.02997 0.00007 0.05739 0.00000 0.05703 2.08700 D61 -1.12682 -0.00067 0.03681 0.00000 0.03570 -1.09111 D62 2.95119 0.00092 0.07307 0.00000 0.07252 3.02370 D63 0.94807 -0.00124 0.05916 0.00000 0.05841 1.00648 D64 3.03967 0.00033 0.03943 0.00000 0.03884 3.07850 D65 0.83448 0.00193 0.07569 0.00000 0.07565 0.91013 D66 -1.16864 -0.00024 0.06178 0.00000 0.06155 -1.10709 D67 0.87516 -0.00004 0.04160 0.00000 0.04150 0.91665 D68 -1.33003 0.00156 0.07786 0.00000 0.07831 -1.25172 D69 2.95004 -0.00061 0.06395 0.00000 0.06421 3.01425 D70 -0.00759 0.00058 -0.00050 0.00000 -0.00049 -0.00808 D71 -3.00461 -0.00164 -0.07424 0.00000 -0.07488 -3.07949 D72 3.03325 0.00183 0.05227 0.00000 0.05286 3.08611 D73 0.03623 -0.00039 -0.02147 0.00000 -0.02152 0.01470 D74 0.10024 -0.00056 -0.05505 0.00000 -0.05505 0.04519 D75 2.29071 -0.00155 -0.09558 0.00000 -0.09587 2.19484 D76 -1.91970 -0.00145 -0.09029 0.00000 -0.09050 -2.01019 D77 -1.96064 -0.00089 -0.07868 0.00000 -0.07846 -2.03910 D78 0.22983 -0.00189 -0.11921 0.00000 -0.11928 0.11055 D79 2.30261 -0.00179 -0.11391 0.00000 -0.11391 2.18870 D80 2.26445 -0.00189 -0.08620 0.00000 -0.08595 2.17849 D81 -1.82827 -0.00289 -0.12673 0.00000 -0.12677 -1.95505 D82 0.24450 -0.00279 -0.12144 0.00000 -0.12140 0.12311 Item Value Threshold Converged? Maximum Force 0.011912 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.664724 0.001800 NO RMS Displacement 0.101719 0.001200 NO Predicted change in Energy=-4.964754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.090723 1.322678 0.113997 2 8 0 -2.674679 1.397710 0.233874 3 6 0 -2.288916 2.737856 -0.002535 4 6 0 -4.563142 2.810332 0.110286 5 1 0 -4.351781 0.819137 -0.825371 6 1 0 -1.430237 3.002017 0.625369 7 1 0 -2.029032 2.871213 -1.068559 8 1 0 -4.986426 3.086299 -0.865281 9 8 0 -3.376253 3.557372 0.354946 10 6 0 -4.751545 0.576169 1.286007 11 1 0 -4.441134 -0.472337 1.308852 12 6 0 -5.599864 3.032757 1.244028 13 1 0 -5.997772 4.051228 1.219618 14 6 0 -6.249688 0.724868 1.078673 15 1 0 -6.895590 -0.146357 1.006904 16 6 0 -6.684011 1.996982 1.051819 17 1 0 -7.727938 2.287582 0.968641 18 6 0 -4.388532 1.277186 2.624309 19 1 0 -4.867407 0.715455 3.431716 20 1 0 -3.309101 1.221078 2.807366 21 6 0 -4.859094 2.758411 2.588743 22 1 0 -5.498659 3.012564 3.438287 23 1 0 -4.005819 3.439566 2.628270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423088 0.000000 3 C 2.294083 1.414459 0.000000 4 C 1.560867 2.361582 2.278176 0.000000 5 H 1.097323 2.066258 2.934955 2.210201 0.000000 6 H 3.187454 2.067778 1.096072 3.180747 3.924925 7 H 2.836718 2.069880 1.105319 2.795549 3.108910 8 H 2.207176 3.066537 2.853472 1.098662 2.354654 9 O 2.358470 2.273984 1.407729 1.423598 3.137314 10 C 1.538691 2.468863 3.521047 2.531659 2.162582 11 H 2.184616 2.788013 4.081313 3.496764 2.496156 12 C 2.545358 3.500071 3.550108 1.552300 3.277230 13 H 3.507737 4.365295 4.119978 2.197409 4.163854 14 C 2.439079 3.734580 4.572619 2.851556 2.690040 15 H 3.289776 4.560461 5.528029 3.871207 3.280300 16 C 2.838898 4.135566 4.580112 2.458884 3.217213 17 H 3.858858 5.183356 5.543364 3.320538 4.095515 18 C 2.528325 2.943806 3.666368 2.949803 3.480151 19 H 3.461101 3.936968 4.746873 3.938653 4.289453 20 H 2.806330 2.656416 3.352155 3.372327 3.800726 21 C 2.962446 3.488349 3.649789 2.496604 3.959081 22 H 3.986089 4.566276 4.713510 3.462901 4.930034 23 H 3.287855 3.416759 3.218895 2.654579 4.349020 6 7 8 9 10 6 H 0.000000 7 H 1.801403 0.000000 8 H 3.856893 2.972165 0.000000 9 O 2.041697 2.076581 2.074493 0.000000 10 C 4.165605 4.268874 3.314206 3.412605 0.000000 11 H 4.647987 4.759164 4.205721 4.275799 1.093728 12 C 4.215386 4.257346 2.197352 2.451557 2.599275 13 H 4.724019 4.730654 2.510122 2.804267 3.692360 14 C 5.349580 5.199167 3.309251 4.099206 1.519714 15 H 6.318854 6.090703 4.195241 5.150572 2.279665 16 C 5.366014 5.189327 2.782747 3.723132 2.409975 17 H 6.347384 6.080159 3.393686 4.574510 3.447980 18 C 3.965137 4.663200 3.975878 3.372531 1.553788 19 H 4.991802 5.740743 4.909099 4.445958 2.153344 20 H 3.385704 4.402762 4.447562 3.387793 2.193418 21 C 3.958692 4.625779 3.471888 2.797678 2.543790 22 H 4.946178 5.689460 4.334572 3.782646 3.335642 23 H 3.291912 4.230515 3.645722 2.361828 3.249126 11 12 13 14 15 11 H 0.000000 12 C 3.692227 0.000000 13 H 4.784739 1.093714 0.000000 14 C 2.181089 2.403324 3.338862 0.000000 15 H 2.494351 3.441206 4.297796 1.086910 0.000000 16 C 3.345759 1.511671 2.172328 1.344482 2.154225 17 H 4.305342 2.271524 2.483326 2.153928 2.572611 18 C 2.189526 2.540577 3.501160 2.481522 3.305725 19 H 2.469637 3.269918 4.159145 2.729030 3.276578 20 H 2.528773 3.312673 4.214219 3.446978 4.239628 21 C 3.500077 1.559572 2.200560 2.889526 3.884226 22 H 4.218695 2.196685 2.500086 3.371258 4.223958 23 H 4.151307 2.150024 2.515215 3.847829 4.882464 16 17 18 19 20 16 C 0.000000 17 H 1.086807 0.000000 18 C 2.874032 3.861835 0.000000 19 H 3.256728 4.089127 1.093969 0.000000 20 H 3.882524 4.903514 1.096279 1.753221 0.000000 21 C 2.504443 3.328164 1.554581 2.210055 2.194007 22 H 2.851613 3.405060 2.215057 2.382275 2.898560 23 H 3.426217 4.235045 2.195990 2.967936 2.332205 21 22 23 21 C 0.000000 22 H 1.093327 0.000000 23 H 1.092526 1.751294 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465966 -0.827342 -0.690594 2 8 0 1.671209 -1.145149 -0.003886 3 6 0 2.472280 0.020110 0.030064 4 6 0 0.465465 0.730915 -0.780823 5 1 0 0.482254 -1.284437 -1.688049 6 1 0 3.037379 0.064980 0.968160 7 1 0 3.169152 0.021718 -0.827896 8 1 0 0.569740 1.064756 -1.822329 9 8 0 1.605301 1.127773 -0.025898 10 6 0 -0.792019 -1.299466 0.059167 11 1 0 -0.819542 -2.390413 0.132099 12 6 0 -0.837664 1.290970 -0.150085 13 1 0 -0.893981 2.377495 -0.261896 14 6 0 -1.971601 -0.748592 -0.724833 15 1 0 -2.744775 -1.407030 -1.112178 16 6 0 -1.988828 0.591188 -0.835850 17 1 0 -2.784254 1.157413 -1.313171 18 6 0 -0.827493 -0.661456 1.475479 19 1 0 -1.727772 -1.025603 1.979130 20 1 0 0.022754 -1.007744 2.074638 21 6 0 -0.815182 0.888516 1.356497 22 1 0 -1.648003 1.353693 1.890709 23 1 0 0.099418 1.305127 1.784929 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0429577 1.1603961 1.0564642 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 675.5515921867 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= 6.98D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008414 0.006214 0.000832 Ang= 1.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.009682 -0.009417 -0.001003 Ang= -1.55 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.586432358 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001372870 0.001433336 -0.003617847 2 8 0.005334648 0.000290625 0.005154529 3 6 -0.001426563 -0.000927679 -0.002786961 4 6 -0.004182009 -0.000165242 0.000552163 5 1 0.000487825 0.000828800 -0.000794535 6 1 -0.000581167 -0.002006073 -0.000390119 7 1 -0.000392868 0.000533254 0.000019089 8 1 -0.000188233 0.000580724 0.000673175 9 8 0.002281399 0.002162619 -0.000910426 10 6 -0.002346673 -0.000030822 0.001600792 11 1 0.000867458 -0.000139040 -0.001198790 12 6 0.002680305 -0.000646232 -0.000316914 13 1 0.001550708 0.000796928 -0.000817063 14 6 -0.000747493 0.004750415 0.001429244 15 1 -0.000630263 0.000690963 -0.000708330 16 6 0.001598600 -0.006817194 0.003161525 17 1 -0.000128747 -0.001086837 -0.001159615 18 6 0.000953319 0.001101138 0.002432234 19 1 -0.001386523 0.001614175 0.001490360 20 1 -0.000708655 -0.000558676 -0.003012035 21 6 0.000386079 0.000784604 -0.001408821 22 1 -0.002917604 -0.002247212 -0.000366147 23 1 0.000869327 -0.000942573 0.000974492 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817194 RMS 0.001986123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006578267 RMS 0.001033265 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 13 ITU= 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00291 0.00376 0.00746 0.00901 Eigenvalues --- 0.01227 0.02085 0.02771 0.03358 0.03442 Eigenvalues --- 0.04292 0.04386 0.04428 0.04858 0.05005 Eigenvalues --- 0.05091 0.05253 0.05880 0.06357 0.06529 Eigenvalues --- 0.07054 0.07613 0.07933 0.08423 0.08605 Eigenvalues --- 0.08856 0.09694 0.09921 0.10171 0.10902 Eigenvalues --- 0.11960 0.12096 0.12872 0.15462 0.15669 Eigenvalues --- 0.16104 0.18656 0.19208 0.23710 0.25034 Eigenvalues --- 0.25571 0.25701 0.26722 0.27812 0.28217 Eigenvalues --- 0.28875 0.29320 0.30212 0.31492 0.31537 Eigenvalues --- 0.31661 0.31914 0.37034 0.37212 0.37225 Eigenvalues --- 0.37228 0.37230 0.37241 0.37486 0.37524 Eigenvalues --- 0.38566 0.42764 0.62249 RFO step: Lambda=-1.01027776D-03 EMin= 1.26745961D-03 Quartic linear search produced a step of -0.01210. Iteration 1 RMS(Cart)= 0.03155354 RMS(Int)= 0.00099878 Iteration 2 RMS(Cart)= 0.00125527 RMS(Int)= 0.00028704 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00028704 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68925 0.00320 0.00006 0.00173 0.00162 2.69087 R2 2.94961 0.00004 -0.00009 0.00397 0.00362 2.95323 R3 2.07364 0.00018 -0.00003 0.00146 0.00143 2.07507 R4 2.90770 0.00242 0.00021 -0.00314 -0.00302 2.90468 R5 2.67294 -0.00123 -0.00004 -0.00054 -0.00068 2.67226 R6 2.07128 -0.00116 0.00006 -0.00385 -0.00379 2.06749 R7 2.08875 -0.00005 -0.00006 0.00152 0.00146 2.09021 R8 2.66022 0.00070 0.00005 -0.00174 -0.00156 2.65866 R9 2.07617 -0.00038 -0.00004 0.00076 0.00073 2.07690 R10 2.69021 0.00206 0.00005 0.00419 0.00439 2.69460 R11 2.93342 -0.00083 -0.00005 0.00047 0.00036 2.93378 R12 2.06685 0.00035 0.00001 -0.00013 -0.00012 2.06672 R13 2.87184 -0.00103 -0.00009 0.00178 0.00185 2.87370 R14 2.93623 0.00005 0.00002 -0.00110 -0.00107 2.93517 R15 2.06682 0.00020 0.00001 -0.00041 -0.00040 2.06642 R16 2.85664 0.00149 0.00004 0.00136 0.00147 2.85812 R17 2.94716 -0.00124 -0.00008 -0.00087 -0.00099 2.94617 R18 2.05396 -0.00013 0.00000 -0.00010 -0.00010 2.05386 R19 2.54070 -0.00658 -0.00007 -0.00189 -0.00166 2.53904 R20 2.05377 -0.00008 0.00000 -0.00022 -0.00021 2.05355 R21 2.06730 0.00088 0.00000 0.00099 0.00099 2.06829 R22 2.07167 -0.00117 -0.00003 -0.00058 -0.00061 2.07105 R23 2.93773 -0.00242 -0.00001 -0.00348 -0.00352 2.93421 R24 2.06609 0.00090 0.00000 0.00159 0.00159 2.06768 R25 2.06457 0.00013 0.00003 -0.00117 -0.00114 2.06343 A1 1.82463 0.00083 0.00011 -0.00270 -0.00317 1.82145 A2 1.91032 -0.00038 -0.00019 0.00640 0.00634 1.91666 A3 1.97008 0.00022 0.00001 -0.00561 -0.00526 1.96482 A4 1.94262 0.00000 0.00007 -0.00125 -0.00119 1.94143 A5 1.91158 -0.00087 -0.00002 -0.00078 -0.00068 1.91090 A6 1.90418 0.00022 0.00002 0.00360 0.00359 1.90778 A7 1.88310 -0.00177 0.00040 -0.02252 -0.02398 1.85912 A8 1.92437 -0.00255 -0.00013 -0.00482 -0.00466 1.91971 A9 1.91732 0.00068 -0.00002 0.00446 0.00484 1.92216 A10 1.87388 0.00151 0.00029 -0.00508 -0.00621 1.86767 A11 1.91689 0.00034 -0.00009 0.00636 0.00625 1.92314 A12 1.89582 0.00025 0.00005 -0.00005 0.00032 1.89614 A13 1.93509 -0.00024 -0.00009 -0.00125 -0.00097 1.93412 A14 1.93705 0.00053 0.00012 -0.00285 -0.00272 1.93433 A15 1.82079 -0.00055 0.00010 -0.00168 -0.00195 1.81883 A16 1.91449 -0.00050 0.00000 -0.00025 -0.00030 1.91420 A17 1.91985 -0.00058 -0.00020 -0.00289 -0.00314 1.91671 A18 1.93396 -0.00010 -0.00017 0.00219 0.00204 1.93600 A19 1.93489 0.00120 0.00016 0.00527 0.00583 1.94072 A20 1.87009 -0.00068 0.00054 -0.02213 -0.02276 1.84733 A21 1.93812 -0.00077 -0.00012 -0.00356 -0.00362 1.93450 A22 1.84625 0.00012 0.00005 0.00147 0.00148 1.84773 A23 1.91435 0.00107 -0.00018 0.00165 0.00143 1.91578 A24 1.95674 0.00017 0.00008 0.00086 0.00093 1.95767 A25 1.92646 0.00038 0.00006 0.00077 0.00079 1.92726 A26 1.87935 -0.00095 0.00011 -0.00107 -0.00089 1.87846 A27 1.93918 -0.00145 -0.00013 -0.00303 -0.00314 1.93604 A28 1.86287 0.00015 0.00000 -0.00228 -0.00235 1.86052 A29 1.86222 0.00189 0.00022 0.00798 0.00823 1.87045 A30 1.95443 0.00121 0.00007 0.00324 0.00334 1.95776 A31 1.93463 0.00000 0.00000 0.00069 0.00067 1.93530 A32 1.90684 -0.00179 -0.00016 -0.00657 -0.00670 1.90013 A33 2.11344 0.00073 0.00010 -0.00110 -0.00198 2.11145 A34 1.99738 0.00056 0.00001 -0.00085 -0.00108 1.99630 A35 2.17139 -0.00128 -0.00009 -0.00102 -0.00210 2.16929 A36 1.99773 0.00065 0.00000 0.00083 0.00089 1.99862 A37 2.11228 0.00091 0.00010 0.00144 0.00099 2.11327 A38 2.17101 -0.00150 -0.00008 0.00072 0.00009 2.17110 A39 1.87734 0.00089 0.00024 0.00076 0.00096 1.87830 A40 1.92919 -0.00086 -0.00025 -0.00456 -0.00480 1.92439 A41 1.91713 -0.00051 -0.00003 0.00002 0.00002 1.91715 A42 1.85615 0.00075 0.00008 0.00585 0.00595 1.86209 A43 1.95372 -0.00099 -0.00007 -0.00612 -0.00613 1.94759 A44 1.92904 0.00074 0.00003 0.00398 0.00394 1.93298 A45 1.90828 0.00036 0.00001 0.00125 0.00126 1.90954 A46 1.92969 -0.00021 -0.00024 -0.00235 -0.00257 1.92711 A47 1.86762 0.00041 0.00025 0.00408 0.00432 1.87195 A48 1.96144 -0.00072 -0.00017 -0.00363 -0.00376 1.95767 A49 1.93565 -0.00080 0.00005 -0.00398 -0.00396 1.93169 A50 1.85858 0.00101 0.00010 0.00500 0.00509 1.86367 D1 -0.22446 -0.00138 0.00168 -0.07721 -0.07498 -0.29944 D2 1.85808 -0.00111 0.00173 -0.07699 -0.07499 1.78309 D3 -2.30074 -0.00096 0.00162 -0.07161 -0.06944 -2.37018 D4 1.97447 0.00023 0.00021 0.02111 0.02117 1.99564 D5 -0.09242 0.00097 0.00033 0.02691 0.02732 -0.06509 D6 -2.16585 0.00011 0.00008 0.02179 0.02172 -2.14413 D7 -0.08614 0.00020 0.00034 0.01572 0.01610 -0.07005 D8 -2.15303 0.00094 0.00045 0.02152 0.02225 -2.13078 D9 2.05672 0.00008 0.00021 0.01641 0.01665 2.07337 D10 -2.19325 0.00051 0.00028 0.01254 0.01282 -2.18044 D11 2.02305 0.00125 0.00040 0.01834 0.01897 2.04202 D12 -0.05039 0.00039 0.00015 0.01323 0.01337 -0.03701 D13 -1.12181 0.00011 0.00008 -0.01462 -0.01484 -1.13665 D14 3.03446 0.00028 0.00002 -0.01456 -0.01483 3.01963 D15 1.01221 0.00080 -0.00005 -0.01490 -0.01528 0.99693 D16 3.13630 -0.00049 -0.00006 -0.00740 -0.00735 3.12895 D17 1.00938 -0.00032 -0.00012 -0.00734 -0.00733 1.00205 D18 -1.01287 0.00020 -0.00018 -0.00768 -0.00778 -1.02065 D19 1.00601 -0.00008 -0.00015 -0.00766 -0.00773 0.99828 D20 -1.12091 0.00009 -0.00021 -0.00759 -0.00771 -1.12862 D21 3.14002 0.00061 -0.00027 -0.00793 -0.00816 3.13186 D22 2.53623 0.00144 -0.00304 0.10029 0.09705 2.63328 D23 -1.63197 0.00065 -0.00324 0.10800 0.10497 -1.52701 D24 0.47379 0.00166 -0.00319 0.10598 0.10281 0.57661 D25 -0.53654 -0.00133 0.00340 -0.08652 -0.08320 -0.61973 D26 -2.61738 0.00072 0.00336 -0.07791 -0.07438 -2.69176 D27 1.55796 0.00030 0.00350 -0.08498 -0.08172 1.47624 D28 0.37658 -0.00036 -0.00221 0.03239 0.02983 0.40641 D29 -1.70202 -0.00038 -0.00232 0.03811 0.03563 -1.66638 D30 2.43608 -0.00067 -0.00207 0.03374 0.03124 2.46732 D31 -3.07404 -0.00021 -0.00010 -0.00961 -0.00976 -3.08380 D32 -0.93873 0.00051 -0.00009 -0.00893 -0.00905 -0.94778 D33 1.09848 -0.00056 -0.00016 -0.01372 -0.01393 1.08455 D34 -0.92934 0.00005 -0.00005 -0.01190 -0.01202 -0.94136 D35 1.20597 0.00076 -0.00004 -0.01122 -0.01132 1.19465 D36 -3.04001 -0.00030 -0.00012 -0.01601 -0.01619 -3.05620 D37 1.20756 0.00007 -0.00032 -0.01042 -0.01054 1.19703 D38 -2.94031 0.00078 -0.00031 -0.00974 -0.00983 -2.95014 D39 -0.90310 -0.00028 -0.00038 -0.01453 -0.01471 -0.91781 D40 2.15333 -0.00065 -0.00044 0.06219 0.06177 2.21510 D41 -1.03393 -0.00028 0.00007 -0.00666 -0.00656 -1.04049 D42 0.03842 0.00012 -0.00037 0.06511 0.06471 0.10313 D43 3.13434 0.00050 0.00014 -0.00375 -0.00362 3.13072 D44 -2.08392 0.00018 -0.00056 0.06433 0.06374 -2.02017 D45 1.01201 0.00056 -0.00006 -0.00453 -0.00459 1.00742 D46 -3.13344 -0.00112 0.00046 -0.00477 -0.00436 -3.13780 D47 -1.11389 -0.00018 0.00055 0.00021 0.00071 -1.11317 D48 1.01932 -0.00016 0.00040 0.00221 0.00250 1.02182 D49 -0.99249 -0.00113 0.00023 -0.00763 -0.00742 -0.99992 D50 1.02706 -0.00018 0.00032 -0.00264 -0.00235 1.02471 D51 -3.12291 -0.00017 0.00017 -0.00064 -0.00056 -3.12347 D52 1.14858 -0.00130 0.00043 -0.00678 -0.00636 1.14221 D53 -3.11505 -0.00036 0.00053 -0.00179 -0.00129 -3.11634 D54 -0.98184 -0.00034 0.00038 0.00020 0.00050 -0.98134 D55 1.02033 0.00053 0.00005 -0.00399 -0.00392 1.01641 D56 -2.18884 0.00124 0.00076 0.04271 0.04349 -2.14535 D57 -3.13715 -0.00043 -0.00006 -0.00729 -0.00735 3.13869 D58 -0.06314 0.00028 0.00064 0.03941 0.04007 -0.02307 D59 -0.98701 -0.00088 -0.00012 -0.00887 -0.00900 -0.99601 D60 2.08700 -0.00017 0.00058 0.03783 0.03842 2.12542 D61 -1.09111 -0.00020 0.00038 0.00644 0.00692 -1.08419 D62 3.02370 0.00061 0.00074 0.01176 0.01256 3.03626 D63 1.00648 -0.00072 0.00060 0.00476 0.00541 1.01189 D64 3.07850 0.00038 0.00040 0.00474 0.00519 3.08369 D65 0.91013 0.00119 0.00076 0.01006 0.01082 0.92096 D66 -1.10709 -0.00014 0.00062 0.00305 0.00368 -1.10341 D67 0.91665 0.00009 0.00042 0.00472 0.00515 0.92181 D68 -1.25172 0.00089 0.00078 0.01004 0.01079 -1.24093 D69 3.01425 -0.00043 0.00064 0.00303 0.00364 3.01789 D70 -0.00808 0.00033 -0.00001 0.00921 0.00920 0.00112 D71 -3.07949 -0.00051 -0.00074 -0.03932 -0.04005 -3.11954 D72 3.08611 0.00079 0.00052 -0.06227 -0.06172 3.02439 D73 0.01470 -0.00006 -0.00022 -0.11080 -0.11097 -0.09627 D74 0.04519 -0.00035 -0.00055 -0.00213 -0.00271 0.04248 D75 2.19484 -0.00085 -0.00096 -0.00674 -0.00768 2.18715 D76 -2.01019 -0.00059 -0.00091 -0.00553 -0.00641 -2.01661 D77 -2.03910 -0.00049 -0.00079 0.00083 -0.00001 -2.03912 D78 0.11055 -0.00099 -0.00120 -0.00378 -0.00499 0.10556 D79 2.18870 -0.00073 -0.00115 -0.00256 -0.00372 2.18498 D80 2.17849 -0.00128 -0.00087 -0.00521 -0.00612 2.17237 D81 -1.95505 -0.00179 -0.00127 -0.00982 -0.01109 -1.96614 D82 0.12311 -0.00152 -0.00122 -0.00860 -0.00982 0.11328 Item Value Threshold Converged? Maximum Force 0.006578 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.194021 0.001800 NO RMS Displacement 0.031799 0.001200 NO Predicted change in Energy=-5.560712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.069879 1.329087 0.131369 2 8 0 -2.657092 1.413126 0.288203 3 6 0 -2.295017 2.741453 -0.034480 4 6 0 -4.548280 2.816828 0.124209 5 1 0 -4.310136 0.829476 -0.816494 6 1 0 -1.399004 3.030759 0.522697 7 1 0 -2.114601 2.833392 -1.121878 8 1 0 -4.966794 3.088049 -0.855173 9 8 0 -3.360621 3.567624 0.367153 10 6 0 -4.748367 0.577868 1.288076 11 1 0 -4.438376 -0.470793 1.305859 12 6 0 -5.591524 3.035865 1.252876 13 1 0 -5.983877 4.056287 1.229419 14 6 0 -6.244422 0.730161 1.061939 15 1 0 -6.897176 -0.138381 1.033647 16 6 0 -6.676131 2.002409 1.045259 17 1 0 -7.714160 2.296775 0.915844 18 6 0 -4.403813 1.267853 2.636299 19 1 0 -4.899581 0.704447 3.432982 20 1 0 -3.326919 1.205715 2.830087 21 6 0 -4.872876 2.747715 2.606074 22 1 0 -5.530407 2.989617 3.446514 23 1 0 -4.018288 3.424436 2.669477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423947 0.000000 3 C 2.274295 1.414099 0.000000 4 C 1.562784 2.360904 2.260101 0.000000 5 H 1.098079 2.072090 2.885811 2.211607 0.000000 6 H 3.190987 2.062646 1.094068 3.181587 3.887643 7 H 2.767069 2.073591 1.106090 2.734191 2.988195 8 H 2.207186 3.073663 2.816391 1.099047 2.352414 9 O 2.360019 2.267829 1.406904 1.425921 3.130504 10 C 1.537091 2.463906 3.528340 2.531317 2.164386 11 H 2.180547 2.785273 4.087667 3.495258 2.492294 12 C 2.546816 3.489236 3.551186 1.552490 3.285179 13 H 3.508094 4.351975 4.115084 2.195151 4.171268 14 C 2.439941 3.732833 4.565658 2.847879 2.698117 15 H 3.310766 4.576152 5.533010 3.882995 3.324536 16 C 2.842729 4.131956 4.572328 2.457512 3.231072 17 H 3.851312 5.171915 5.519779 3.304533 4.091618 18 C 2.527832 2.930135 3.708312 2.954791 3.481771 19 H 3.461103 3.926910 4.791289 3.941263 4.291984 20 H 2.801837 2.636828 3.410141 3.377749 3.795501 21 C 2.963355 3.473233 3.690246 2.503955 3.963620 22 H 3.985059 4.551504 4.758850 3.468738 4.932394 23 H 3.291678 3.401277 3.278340 2.669919 4.355570 6 7 8 9 10 6 H 0.000000 7 H 1.804345 0.000000 8 H 3.825041 2.875932 0.000000 9 O 2.039696 2.075783 2.074576 0.000000 10 C 4.221458 4.222794 3.307906 3.422365 0.000000 11 H 4.702338 4.712905 4.196981 4.283870 1.093663 12 C 4.255633 4.215382 2.199291 2.458496 2.598828 13 H 4.751024 4.689922 2.513457 2.804241 3.691792 14 C 5.390882 5.123286 3.296558 4.104904 1.520694 15 H 6.366664 6.029157 4.207596 5.165841 2.279282 16 C 5.401726 5.118063 2.777066 3.728584 2.409264 17 H 6.369811 5.982919 3.363129 4.568306 3.448062 18 C 4.074804 4.670685 3.977492 3.395029 1.553223 19 H 5.112292 5.747632 4.906563 4.468277 2.153952 20 H 3.517341 4.442642 4.451238 3.412594 2.189179 21 C 4.060586 4.638215 3.479207 2.823461 2.541822 22 H 5.061511 5.706342 4.339570 3.811106 3.329711 23 H 3.409442 4.283425 3.665513 2.398693 3.247189 11 12 13 14 15 11 H 0.000000 12 C 3.691776 0.000000 13 H 4.784231 1.093504 0.000000 14 C 2.182564 2.403956 3.340516 0.000000 15 H 2.496055 3.439277 4.297404 1.086855 0.000000 16 C 3.345472 1.512451 2.175211 1.343602 2.152203 17 H 4.306078 2.272757 2.487587 2.153081 2.571250 18 C 2.189555 2.539761 3.500182 2.481040 3.280677 19 H 2.473570 3.266062 4.155264 2.726005 3.233814 20 H 2.523744 3.311417 4.212758 3.444463 4.216696 21 C 3.498305 1.559048 2.200423 2.887216 3.860035 22 H 4.213000 2.194977 2.501785 3.361719 4.180234 23 H 4.148341 2.152399 2.517249 3.846943 4.863908 16 17 18 19 20 16 C 0.000000 17 H 1.086694 0.000000 18 C 2.869566 3.870019 0.000000 19 H 3.246853 4.097969 1.094494 0.000000 20 H 3.877829 4.909443 1.095955 1.757276 0.000000 21 C 2.498670 3.336633 1.552716 2.204413 2.194978 22 H 2.837831 3.413664 2.211365 2.370681 2.901319 23 H 3.424087 4.243385 2.191023 2.959385 2.329487 21 22 23 21 C 0.000000 22 H 1.094168 0.000000 23 H 1.091921 1.754810 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477073 -0.814132 -0.690598 2 8 0 1.662766 -1.140919 0.027016 3 6 0 2.479133 0.013454 0.001699 4 6 0 0.478397 0.747490 -0.750830 5 1 0 0.518803 -1.251017 -1.697160 6 1 0 3.108771 0.045979 0.895838 7 1 0 3.107972 0.015129 -0.908243 8 1 0 0.592680 1.098557 -1.786010 9 8 0 1.618686 1.126459 0.016877 10 6 0 -0.796075 -1.298720 0.021382 11 1 0 -0.825873 -2.391126 0.064522 12 6 0 -0.830101 1.296003 -0.120599 13 1 0 -0.877343 2.385254 -0.204582 14 6 0 -1.959876 -0.723850 -0.770833 15 1 0 -2.756612 -1.364736 -1.139249 16 6 0 -1.974034 0.617842 -0.841031 17 1 0 -2.740338 1.197965 -1.348121 18 6 0 -0.858730 -0.697869 1.452309 19 1 0 -1.773118 -1.067311 1.926991 20 1 0 -0.020528 -1.065316 2.055234 21 6 0 -0.842016 0.852785 1.374073 22 1 0 -1.690858 1.301772 1.898556 23 1 0 0.062203 1.252511 1.837645 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0458217 1.1579144 1.0549777 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 675.5263058202 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= 6.98D-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= 0.999930 -0.010957 0.004345 0.001371 Ang= -1.36 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) = -500.586958514 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001888426 0.001023797 -0.002376372 2 8 0.004444915 0.001190987 0.002702933 3 6 0.000438530 -0.000786078 -0.000829367 4 6 -0.004409226 0.000523246 0.001292223 5 1 0.000789835 0.000863429 -0.000557405 6 1 0.000240580 -0.001699808 -0.000297863 7 1 -0.000240917 0.000308223 0.000327278 8 1 -0.000526337 0.000618287 0.001062899 9 8 0.000722222 0.001054420 -0.001641793 10 6 -0.003048823 -0.000893787 0.001286524 11 1 0.000638029 -0.000312181 -0.000865480 12 6 0.002864904 -0.000901611 -0.001731203 13 1 0.001127063 0.000764749 -0.000655905 14 6 -0.000464721 0.003891273 0.005840470 15 1 -0.000426624 0.000501999 -0.003521374 16 6 0.001496353 -0.005363456 -0.000830927 17 1 -0.000485641 -0.001098693 0.001160845 18 6 0.000644223 0.000155690 0.002489061 19 1 -0.000708183 0.001204756 0.001135276 20 1 -0.000754838 -0.000218048 -0.002399405 21 6 0.000793041 0.001119462 -0.001645781 22 1 -0.002194814 -0.001791306 -0.000859270 23 1 0.000948853 -0.000155352 0.000914636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005840470 RMS 0.001818515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004980531 RMS 0.000880497 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -5.26D-04 DEPred=-5.56D-04 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 1.1823D+00 1.0089D+00 Trust test= 9.46D-01 RLast= 3.36D-01 DXMaxT set to 1.01D+00 ITU= 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00342 0.00400 0.00777 0.00997 Eigenvalues --- 0.01334 0.01926 0.02797 0.03007 0.03516 Eigenvalues --- 0.04235 0.04370 0.04423 0.04837 0.04954 Eigenvalues --- 0.05016 0.05161 0.05558 0.06406 0.06539 Eigenvalues --- 0.06828 0.07595 0.07897 0.08261 0.08519 Eigenvalues --- 0.08709 0.09688 0.09775 0.10095 0.10539 Eigenvalues --- 0.11781 0.12113 0.12190 0.14780 0.15639 Eigenvalues --- 0.16123 0.18685 0.19184 0.22142 0.24995 Eigenvalues --- 0.25465 0.25678 0.26512 0.27791 0.28172 Eigenvalues --- 0.28587 0.29170 0.30072 0.31471 0.31537 Eigenvalues --- 0.31621 0.31854 0.37035 0.37195 0.37214 Eigenvalues --- 0.37230 0.37234 0.37238 0.37329 0.37505 Eigenvalues --- 0.38440 0.40920 0.54499 RFO step: Lambda=-1.98605246D-03 EMin= 2.05475003D-03 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.03163983 RMS(Int)= 0.00101646 Iteration 2 RMS(Cart)= 0.00094272 RMS(Int)= 0.00029455 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00029455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69087 0.00349 0.00000 0.00754 0.00734 2.69821 R2 2.95323 -0.00009 0.00000 0.00585 0.00512 2.95835 R3 2.07507 -0.00008 0.00000 0.00108 0.00108 2.07615 R4 2.90468 0.00246 0.00000 0.00767 0.00767 2.91235 R5 2.67226 -0.00120 0.00000 -0.00483 -0.00439 2.66787 R6 2.06749 -0.00040 0.00000 -0.00506 -0.00506 2.06243 R7 2.09021 -0.00033 0.00000 -0.00148 -0.00148 2.08873 R8 2.65866 0.00151 0.00000 -0.00178 -0.00121 2.65745 R9 2.07690 -0.00059 0.00000 -0.00131 -0.00131 2.07559 R10 2.69460 0.00176 0.00000 0.01330 0.01318 2.70778 R11 2.93378 -0.00235 0.00000 -0.00802 -0.00808 2.92570 R12 2.06672 0.00047 0.00000 0.00075 0.00075 2.06747 R13 2.87370 -0.00105 0.00000 -0.00405 -0.00408 2.86962 R14 2.93517 0.00022 0.00000 -0.00252 -0.00265 2.93252 R15 2.06642 0.00032 0.00000 0.00015 0.00015 2.06657 R16 2.85812 0.00155 0.00000 0.00862 0.00887 2.86698 R17 2.94617 -0.00115 0.00000 -0.00318 -0.00316 2.94301 R18 2.05386 -0.00005 0.00000 0.00038 0.00038 2.05424 R19 2.53904 -0.00498 0.00000 -0.01236 -0.01209 2.52695 R20 2.05355 0.00003 0.00000 0.00012 0.00012 2.05367 R21 2.06829 0.00053 0.00000 0.00313 0.00313 2.07143 R22 2.07105 -0.00115 0.00000 -0.00300 -0.00300 2.06805 R23 2.93421 -0.00127 0.00000 -0.00534 -0.00549 2.92872 R24 2.06768 0.00026 0.00000 0.00563 0.00563 2.07331 R25 2.06343 0.00070 0.00000 0.00000 0.00000 2.06344 A1 1.82145 0.00058 0.00000 0.00129 0.00052 1.82198 A2 1.91666 -0.00034 0.00000 0.00389 0.00418 1.92084 A3 1.96482 0.00028 0.00000 -0.01943 -0.01898 1.94584 A4 1.94143 -0.00021 0.00000 0.00034 0.00037 1.94180 A5 1.91090 -0.00058 0.00000 0.00140 0.00131 1.91221 A6 1.90778 0.00027 0.00000 0.01178 0.01177 1.91954 A7 1.85912 -0.00065 0.00001 -0.01544 -0.01647 1.84265 A8 1.91971 -0.00163 0.00000 -0.01903 -0.01899 1.90072 A9 1.92216 0.00040 0.00000 0.00600 0.00609 1.92825 A10 1.86767 0.00022 0.00000 0.01705 0.01694 1.88462 A11 1.92314 0.00001 0.00000 0.00965 0.00967 1.93281 A12 1.89614 0.00127 0.00000 0.00318 0.00340 1.89955 A13 1.93412 -0.00027 0.00000 -0.01704 -0.01714 1.91698 A14 1.93433 0.00051 0.00000 0.00427 0.00455 1.93888 A15 1.81883 -0.00079 0.00000 0.00607 0.00525 1.82408 A16 1.91420 -0.00018 0.00000 -0.00587 -0.00619 1.90801 A17 1.91671 -0.00020 0.00000 -0.01768 -0.01765 1.89906 A18 1.93600 -0.00037 0.00000 -0.00307 -0.00313 1.93287 A19 1.94072 0.00102 0.00000 0.01697 0.01783 1.95856 A20 1.84733 0.00049 0.00001 -0.00261 -0.00381 1.84352 A21 1.93450 -0.00036 0.00000 -0.01958 -0.01941 1.91509 A22 1.84773 0.00000 0.00000 0.00682 0.00661 1.85434 A23 1.91578 0.00025 0.00000 -0.00652 -0.00661 1.90918 A24 1.95767 0.00011 0.00000 0.01027 0.01033 1.96800 A25 1.92726 0.00039 0.00000 0.00621 0.00595 1.93320 A26 1.87846 -0.00040 0.00000 0.00309 0.00321 1.88167 A27 1.93604 -0.00112 0.00000 -0.01464 -0.01446 1.92157 A28 1.86052 0.00039 0.00000 -0.00359 -0.00361 1.85691 A29 1.87045 0.00115 0.00000 0.02860 0.02859 1.89903 A30 1.95776 0.00099 0.00000 0.01274 0.01265 1.97042 A31 1.93530 -0.00005 0.00000 -0.00205 -0.00212 1.93318 A32 1.90013 -0.00134 0.00000 -0.02051 -0.02031 1.87982 A33 2.11145 0.00077 0.00000 0.00844 0.00834 2.11979 A34 1.99630 0.00051 0.00000 -0.00136 -0.00130 1.99499 A35 2.16929 -0.00114 0.00000 -0.00480 -0.00495 2.16434 A36 1.99862 0.00049 0.00000 0.00193 0.00144 2.00006 A37 2.11327 0.00089 0.00000 0.00523 0.00414 2.11742 A38 2.17110 -0.00138 0.00000 -0.00856 -0.00957 2.16153 A39 1.87830 0.00076 0.00000 0.01428 0.01426 1.89255 A40 1.92439 -0.00041 0.00000 -0.02267 -0.02258 1.90181 A41 1.91715 -0.00081 0.00000 -0.00410 -0.00423 1.91293 A42 1.86209 0.00045 0.00000 0.01720 0.01735 1.87944 A43 1.94759 -0.00042 0.00000 -0.02402 -0.02377 1.92383 A44 1.93298 0.00046 0.00000 0.01921 0.01906 1.95204 A45 1.90954 0.00059 0.00000 0.00407 0.00386 1.91340 A46 1.92711 -0.00039 0.00000 -0.02074 -0.02098 1.90613 A47 1.87195 0.00014 0.00000 0.03142 0.03142 1.90336 A48 1.95767 -0.00078 0.00000 -0.02354 -0.02364 1.93403 A49 1.93169 -0.00034 0.00000 -0.00236 -0.00283 1.92887 A50 1.86367 0.00080 0.00000 0.01359 0.01375 1.87742 D1 -0.29944 -0.00077 0.00004 -0.06421 -0.06393 -0.36337 D2 1.78309 -0.00087 0.00004 -0.06117 -0.06112 1.72197 D3 -2.37018 -0.00057 0.00003 -0.05661 -0.05611 -2.42629 D4 1.99564 0.00025 -0.00001 0.06676 0.06668 2.06231 D5 -0.06509 0.00068 -0.00001 0.08204 0.08226 0.01717 D6 -2.14413 0.00000 -0.00001 0.06174 0.06154 -2.08259 D7 -0.07005 0.00042 -0.00001 0.06124 0.06124 -0.00881 D8 -2.13078 0.00085 -0.00001 0.07652 0.07682 -2.05396 D9 2.07337 0.00018 -0.00001 0.05621 0.05610 2.12947 D10 -2.18044 0.00061 -0.00001 0.04534 0.04534 -2.13509 D11 2.04202 0.00104 -0.00001 0.06062 0.06093 2.10295 D12 -0.03701 0.00036 -0.00001 0.04032 0.04020 0.00319 D13 -1.13665 -0.00005 0.00001 -0.02944 -0.03003 -1.16668 D14 3.01963 0.00003 0.00001 -0.03496 -0.03552 2.98411 D15 0.99693 0.00037 0.00001 -0.03904 -0.03956 0.95738 D16 3.12895 -0.00056 0.00000 -0.02041 -0.02039 3.10856 D17 1.00205 -0.00048 0.00000 -0.02594 -0.02588 0.97617 D18 -1.02065 -0.00014 0.00000 -0.03002 -0.02992 -1.05057 D19 0.99828 -0.00010 0.00000 -0.02923 -0.02929 0.96899 D20 -1.12862 -0.00002 0.00000 -0.03475 -0.03478 -1.16340 D21 3.13186 0.00032 0.00000 -0.03883 -0.03882 3.09304 D22 2.63328 0.00110 -0.00005 0.03387 0.03361 2.66688 D23 -1.52701 0.00030 -0.00005 0.03738 0.03716 -1.48984 D24 0.57661 0.00033 -0.00005 0.03055 0.03028 0.60688 D25 -0.61973 -0.00038 0.00004 0.02549 0.02558 -0.59415 D26 -2.69176 0.00075 0.00003 0.03689 0.03685 -2.65491 D27 1.47624 0.00008 0.00004 0.03351 0.03340 1.50964 D28 0.40641 -0.00054 -0.00001 -0.06943 -0.06940 0.33701 D29 -1.66638 -0.00060 -0.00002 -0.06916 -0.06899 -1.73537 D30 2.46732 -0.00069 -0.00001 -0.06450 -0.06468 2.40264 D31 -3.08380 -0.00026 0.00000 -0.03145 -0.03168 -3.11547 D32 -0.94778 0.00053 0.00000 -0.02686 -0.02706 -0.97484 D33 1.08455 -0.00026 0.00001 -0.03839 -0.03846 1.04609 D34 -0.94136 0.00001 0.00001 -0.03214 -0.03224 -0.97360 D35 1.19465 0.00080 0.00001 -0.02755 -0.02762 1.16704 D36 -3.05620 0.00001 0.00001 -0.03908 -0.03902 -3.09522 D37 1.19703 0.00021 0.00000 -0.04506 -0.04464 1.15239 D38 -2.95014 0.00100 0.00000 -0.04047 -0.04002 -2.99016 D39 -0.91781 0.00021 0.00001 -0.05200 -0.05142 -0.96923 D40 2.21510 -0.00095 -0.00003 -0.02345 -0.02354 2.19157 D41 -1.04049 0.00030 0.00000 -0.00266 -0.00260 -1.04309 D42 0.10313 -0.00057 -0.00003 -0.00980 -0.01000 0.09313 D43 3.13072 0.00069 0.00000 0.01098 0.01093 -3.14153 D44 -2.02017 -0.00086 -0.00003 -0.02605 -0.02626 -2.04643 D45 1.00742 0.00040 0.00000 -0.00526 -0.00533 1.00209 D46 -3.13780 -0.00089 0.00000 -0.00447 -0.00464 3.14074 D47 -1.11317 -0.00014 0.00000 0.01201 0.01180 -1.10137 D48 1.02182 -0.00037 0.00000 0.01840 0.01807 1.03989 D49 -0.99992 -0.00092 0.00000 -0.02932 -0.02943 -1.02934 D50 1.02471 -0.00017 0.00000 -0.01284 -0.01298 1.01173 D51 -3.12347 -0.00040 0.00000 -0.00645 -0.00672 -3.13019 D52 1.14221 -0.00081 0.00000 -0.01084 -0.01076 1.13146 D53 -3.11634 -0.00005 0.00000 0.00564 0.00568 -3.11066 D54 -0.98134 -0.00028 0.00000 0.01203 0.01195 -0.96939 D55 1.01641 0.00038 0.00000 0.00203 0.00206 1.01847 D56 -2.14535 0.00044 -0.00002 -0.07200 -0.07226 -2.21761 D57 3.13869 -0.00016 0.00000 -0.01078 -0.01066 3.12803 D58 -0.02307 -0.00010 -0.00002 -0.08481 -0.08498 -0.10805 D59 -0.99601 -0.00050 0.00000 -0.01936 -0.01935 -1.01536 D60 2.12542 -0.00044 -0.00002 -0.09339 -0.09367 2.03175 D61 -1.08419 -0.00063 0.00000 0.02318 0.02359 -1.06060 D62 3.03626 0.00021 -0.00001 0.06410 0.06426 3.10052 D63 1.01189 -0.00061 0.00000 0.04109 0.04147 1.05337 D64 3.08369 0.00005 0.00000 0.02420 0.02436 3.10806 D65 0.92096 0.00089 -0.00001 0.06512 0.06504 0.98600 D66 -1.10341 0.00006 0.00000 0.04210 0.04225 -1.06116 D67 0.92181 -0.00024 0.00000 0.02362 0.02370 0.94551 D68 -1.24093 0.00059 -0.00001 0.06454 0.06438 -1.17655 D69 3.01789 -0.00023 0.00000 0.04153 0.04159 3.05948 D70 0.00112 0.00039 0.00000 0.01465 0.01471 0.01583 D71 -3.11954 0.00029 0.00002 0.09129 0.09098 -3.02856 D72 3.02439 0.00184 0.00003 0.03722 0.03725 3.06164 D73 -0.09627 0.00175 0.00005 0.11386 0.11352 0.01725 D74 0.04248 -0.00020 0.00000 -0.02557 -0.02554 0.01694 D75 2.18715 -0.00080 0.00000 -0.06523 -0.06499 2.12216 D76 -2.01661 -0.00053 0.00000 -0.06516 -0.06496 -2.08156 D77 -2.03912 -0.00035 0.00000 -0.02545 -0.02565 -2.06477 D78 0.10556 -0.00096 0.00000 -0.06511 -0.06511 0.04045 D79 2.18498 -0.00069 0.00000 -0.06504 -0.06507 2.11991 D80 2.17237 -0.00095 0.00000 -0.04412 -0.04428 2.12809 D81 -1.96614 -0.00155 0.00001 -0.08378 -0.08373 -2.04987 D82 0.11328 -0.00129 0.00000 -0.08371 -0.08370 0.02959 Item Value Threshold Converged? Maximum Force 0.004981 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.162337 0.001800 NO RMS Displacement 0.031661 0.001200 NO Predicted change in Energy=-1.191361D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.057545 1.333878 0.137284 2 8 0 -2.649486 1.432714 0.352475 3 6 0 -2.296292 2.740818 -0.044048 4 6 0 -4.551782 2.819003 0.107376 5 1 0 -4.258239 0.828002 -0.817097 6 1 0 -1.409653 3.051403 0.511419 7 1 0 -2.108977 2.777611 -1.132748 8 1 0 -4.995198 3.068443 -0.866044 9 8 0 -3.361872 3.597082 0.285986 10 6 0 -4.753161 0.581642 1.288546 11 1 0 -4.435144 -0.465175 1.291048 12 6 0 -5.573769 3.041835 1.248799 13 1 0 -5.947645 4.069202 1.223188 14 6 0 -6.245833 0.741580 1.059840 15 1 0 -6.906575 -0.119777 1.003456 16 6 0 -6.668438 2.010217 1.050846 17 1 0 -7.714893 2.299286 1.001749 18 6 0 -4.403471 1.266091 2.636656 19 1 0 -4.906118 0.720009 3.443309 20 1 0 -3.324873 1.189507 2.805174 21 6 0 -4.879681 2.740685 2.610038 22 1 0 -5.585681 2.937123 3.426559 23 1 0 -4.033018 3.418589 2.736149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427833 0.000000 3 C 2.261498 1.411776 0.000000 4 C 1.565491 2.366559 2.261919 0.000000 5 H 1.098650 2.078860 2.847052 2.214702 0.000000 6 H 3.178238 2.045141 1.091391 3.176513 3.850052 7 H 2.737565 2.075280 1.105309 2.739875 2.918894 8 H 2.212369 3.108499 2.840266 1.098355 2.359043 9 O 2.372375 2.279562 1.406262 1.432897 3.112567 10 C 1.541150 2.454791 3.531862 2.538011 2.177009 11 H 2.170333 2.769743 4.078671 3.492923 2.479491 12 C 2.539984 3.456024 3.536089 1.548212 3.301455 13 H 3.497665 4.311272 4.086915 2.180933 4.185957 14 C 2.447556 3.729845 4.562280 2.844764 2.735122 15 H 3.313659 4.577861 5.525846 3.870973 3.350579 16 C 2.847595 4.119856 4.565987 2.454487 3.270459 17 H 3.880143 5.179851 5.536233 3.327954 4.173887 18 C 2.524108 2.884737 3.714996 2.971665 3.484454 19 H 3.467955 3.892762 4.801721 3.957245 4.310739 20 H 2.770431 2.555588 3.403324 3.382112 3.758018 21 C 2.961339 3.432368 3.703792 2.525266 3.973638 22 H 3.965467 4.509377 4.785785 3.478488 4.921292 23 H 3.331775 3.397023 3.347401 2.745737 4.403115 6 7 8 9 10 6 H 0.000000 7 H 1.807568 0.000000 8 H 3.841071 2.913071 0.000000 9 O 2.039545 2.062544 2.067459 0.000000 10 C 4.228792 4.204361 3.299245 3.468960 0.000000 11 H 4.704012 4.669208 4.177699 4.320184 1.094060 12 C 4.228910 4.212644 2.192719 2.475439 2.593747 13 H 4.704880 4.685511 2.504709 2.790603 3.687023 14 C 5.387456 5.105531 3.269160 4.131582 1.518538 15 H 6.365110 5.997930 4.160906 5.186012 2.282642 16 C 5.387937 5.113284 2.755730 3.746536 2.401169 17 H 6.368842 6.017571 3.387771 4.598411 3.435755 18 C 4.082513 4.664526 3.983406 3.470460 1.551823 19 H 5.124124 5.744391 4.908524 4.542129 2.164612 20 H 3.520800 4.416754 4.449520 3.484837 2.170177 21 C 4.067166 4.656889 3.493411 2.904888 2.534525 22 H 5.094145 5.735870 4.335016 3.904366 3.288234 23 H 3.459233 4.368198 3.744889 2.546683 3.265337 11 12 13 14 15 11 H 0.000000 12 C 3.687461 0.000000 13 H 4.780464 1.093583 0.000000 14 C 2.188221 2.403861 3.344946 0.000000 15 H 2.511967 3.439818 4.302949 1.087058 0.000000 16 C 3.342584 1.517143 2.188302 1.337204 2.143788 17 H 4.299151 2.279654 2.510937 2.141952 2.550538 18 C 2.192931 2.539490 3.498542 2.481079 3.294465 19 H 2.501740 3.263818 4.151001 2.734269 3.264958 20 H 2.502649 3.303173 4.204076 3.432031 4.217701 21 C 3.494981 1.557376 2.197465 2.875049 3.856377 22 H 4.178490 2.180308 2.503491 3.295083 4.118352 23 H 4.163369 2.174412 2.525499 3.856545 4.876431 16 17 18 19 20 16 C 0.000000 17 H 1.086756 0.000000 18 C 2.863318 3.834831 0.000000 19 H 3.239489 4.042840 1.096152 0.000000 20 H 3.864021 4.874036 1.094366 1.768610 0.000000 21 C 2.482804 3.289355 1.549811 2.185904 2.204918 22 H 2.770475 3.289390 2.194064 2.318983 2.924301 23 H 3.430627 4.221041 2.186408 2.923134 2.339881 21 22 23 21 C 0.000000 22 H 1.097146 0.000000 23 H 1.091923 1.766136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.482296 -0.777758 -0.724664 2 8 0 1.636512 -1.141783 0.032949 3 6 0 2.477603 -0.008123 0.010715 4 6 0 0.488840 0.787693 -0.715766 5 1 0 0.563653 -1.170608 -1.747446 6 1 0 3.099631 -0.011710 0.907489 7 1 0 3.103841 -0.008997 -0.900072 8 1 0 0.582584 1.188321 -1.734145 9 8 0 1.662420 1.137627 0.028176 10 6 0 -0.811740 -1.292118 -0.064323 11 1 0 -0.834818 -2.385376 -0.099266 12 6 0 -0.806607 1.301523 -0.041410 13 1 0 -0.827641 2.394851 -0.052146 14 6 0 -1.960054 -0.655620 -0.827346 15 1 0 -2.751238 -1.257286 -1.267482 16 6 0 -1.961725 0.681394 -0.804864 17 1 0 -2.763012 1.292611 -1.211548 18 6 0 -0.878031 -0.787002 1.401493 19 1 0 -1.803280 -1.160494 1.855330 20 1 0 -0.038575 -1.210100 1.961795 21 6 0 -0.860276 0.762611 1.418766 22 1 0 -1.754823 1.157173 1.916598 23 1 0 0.010393 1.129263 1.966302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0471374 1.1548138 1.0519798 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 675.1091540323 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= 6.97D-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= 0.999612 -0.027447 0.003233 0.003533 Ang= -3.19 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) = -500.587481529 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001368440 0.001327936 0.001137792 2 8 -0.000600985 0.003401284 -0.000252812 3 6 0.003828849 -0.000009125 -0.001734370 4 6 -0.000390591 -0.000243881 -0.000135220 5 1 0.000715209 0.000504550 0.000128694 6 1 0.002072118 0.000191928 -0.000589235 7 1 0.001211263 -0.000831930 -0.000045931 8 1 -0.001402116 -0.000439396 0.001146144 9 8 -0.004028891 -0.003158477 0.003779871 10 6 -0.001631721 -0.002297193 -0.003493816 11 1 -0.000595878 -0.000491601 0.000310735 12 6 0.001593017 -0.000036613 -0.001455705 13 1 -0.000601736 0.000155786 0.000018641 14 6 0.001317105 -0.002220678 0.003564650 15 1 0.000008836 0.000277877 -0.001163758 16 6 -0.001122416 0.002505305 0.002392279 17 1 -0.000021136 0.000048847 -0.002380887 18 6 -0.001326104 -0.001957485 0.001355365 19 1 0.001474651 -0.000592787 -0.000525427 20 1 -0.000659130 0.001179288 -0.000077825 21 6 0.000492569 0.000838117 0.000044467 22 1 0.000737509 0.000307489 -0.001731497 23 1 0.000298017 0.001540758 -0.000292157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028891 RMS 0.001575284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175057 RMS 0.000926362 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -5.23D-04 DEPred=-1.19D-03 R= 4.39D-01 Trust test= 4.39D-01 RLast= 4.47D-01 DXMaxT set to 1.01D+00 ITU= 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00204 0.00341 0.00485 0.00846 0.00993 Eigenvalues --- 0.01351 0.02000 0.02777 0.03001 0.03536 Eigenvalues --- 0.04219 0.04333 0.04476 0.04899 0.04988 Eigenvalues --- 0.05116 0.05169 0.05530 0.06383 0.06676 Eigenvalues --- 0.06902 0.07527 0.07856 0.08243 0.08472 Eigenvalues --- 0.08706 0.09650 0.09708 0.10400 0.10636 Eigenvalues --- 0.11912 0.12130 0.12183 0.14674 0.15502 Eigenvalues --- 0.16272 0.18823 0.19188 0.23551 0.24989 Eigenvalues --- 0.25675 0.26071 0.26661 0.27817 0.28208 Eigenvalues --- 0.28527 0.29197 0.30436 0.31520 0.31560 Eigenvalues --- 0.31803 0.32010 0.37036 0.37176 0.37214 Eigenvalues --- 0.37230 0.37233 0.37241 0.37343 0.37700 Eigenvalues --- 0.38502 0.40233 0.55130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.91878202D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.68377 0.31623 Iteration 1 RMS(Cart)= 0.01887667 RMS(Int)= 0.00051635 Iteration 2 RMS(Cart)= 0.00053248 RMS(Int)= 0.00008243 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69821 0.00190 -0.00232 0.00675 0.00448 2.70270 R2 2.95835 -0.00197 -0.00162 0.00090 -0.00055 2.95780 R3 2.07615 -0.00047 -0.00034 -0.00024 -0.00058 2.07557 R4 2.91235 0.00070 -0.00243 0.00409 0.00163 2.91399 R5 2.66787 -0.00100 0.00139 -0.00328 -0.00204 2.66583 R6 2.06243 0.00144 0.00160 0.00027 0.00187 2.06430 R7 2.08873 0.00022 0.00047 0.00007 0.00054 2.08927 R8 2.65745 0.00335 0.00038 0.00502 0.00521 2.66266 R9 2.07559 -0.00055 0.00041 -0.00152 -0.00111 2.07448 R10 2.70778 -0.00040 -0.00417 0.00486 0.00074 2.70852 R11 2.92570 -0.00271 0.00256 -0.01078 -0.00822 2.91748 R12 2.06747 0.00030 -0.00024 0.00066 0.00042 2.06790 R13 2.86962 -0.00066 0.00129 -0.00218 -0.00088 2.86874 R14 2.93252 0.00087 0.00084 0.00020 0.00105 2.93357 R15 2.06657 0.00035 -0.00005 0.00058 0.00053 2.06710 R16 2.86698 0.00011 -0.00280 0.00178 -0.00100 2.86599 R17 2.94301 -0.00135 0.00100 -0.00461 -0.00363 2.93938 R18 2.05424 -0.00017 -0.00012 -0.00001 -0.00013 2.05411 R19 2.52695 0.00269 0.00382 -0.00263 0.00125 2.52820 R20 2.05367 0.00014 -0.00004 0.00025 0.00022 2.05389 R21 2.07143 -0.00077 -0.00099 -0.00026 -0.00125 2.07018 R22 2.06805 -0.00074 0.00095 -0.00224 -0.00129 2.06676 R23 2.92872 0.00175 0.00174 0.00132 0.00304 2.93176 R24 2.07331 -0.00171 -0.00178 -0.00086 -0.00264 2.07066 R25 2.06344 0.00115 0.00000 0.00196 0.00196 2.06540 A1 1.82198 -0.00031 -0.00016 -0.00518 -0.00519 1.81679 A2 1.92084 -0.00010 -0.00132 -0.00063 -0.00205 1.91879 A3 1.94584 0.00064 0.00600 -0.00539 0.00056 1.94640 A4 1.94180 0.00002 -0.00012 -0.00053 -0.00064 1.94116 A5 1.91221 -0.00018 -0.00041 0.00171 0.00128 1.91349 A6 1.91954 -0.00007 -0.00372 0.00917 0.00545 1.92500 A7 1.84265 0.00254 0.00521 -0.00656 -0.00143 1.84122 A8 1.90072 0.00119 0.00600 -0.00231 0.00381 1.90453 A9 1.92825 0.00009 -0.00193 0.00288 0.00096 1.92920 A10 1.88462 -0.00418 -0.00536 -0.01339 -0.01896 1.86566 A11 1.93281 -0.00125 -0.00306 -0.00077 -0.00388 1.92893 A12 1.89955 0.00226 -0.00108 0.01029 0.00926 1.90881 A13 1.91698 0.00185 0.00542 0.00309 0.00851 1.92549 A14 1.93888 -0.00003 -0.00144 0.00412 0.00262 1.94150 A15 1.82408 -0.00084 -0.00166 -0.00402 -0.00552 1.81856 A16 1.90801 0.00156 0.00196 -0.00039 0.00165 1.90966 A17 1.89906 0.00126 0.00558 0.00407 0.00968 1.90874 A18 1.93287 -0.00123 0.00099 -0.00742 -0.00644 1.92643 A19 1.95856 -0.00068 -0.00564 0.00408 -0.00175 1.95680 A20 1.84352 0.00278 0.00120 -0.00222 -0.00104 1.84248 A21 1.91509 0.00063 0.00614 -0.00057 0.00548 1.92058 A22 1.85434 0.00047 -0.00209 0.00984 0.00773 1.86207 A23 1.90918 -0.00141 0.00209 -0.01316 -0.01096 1.89822 A24 1.96800 -0.00011 -0.00327 0.00222 -0.00105 1.96696 A25 1.93320 0.00027 -0.00188 0.00352 0.00170 1.93491 A26 1.88167 0.00009 -0.00102 -0.00224 -0.00330 1.87836 A27 1.92157 0.00026 0.00457 -0.00423 0.00027 1.92185 A28 1.85691 0.00012 0.00114 -0.00624 -0.00509 1.85182 A29 1.89903 -0.00084 -0.00904 0.00530 -0.00370 1.89534 A30 1.97042 -0.00029 -0.00400 0.00276 -0.00122 1.96919 A31 1.93318 0.00000 0.00067 0.00048 0.00114 1.93432 A32 1.87982 0.00073 0.00642 0.00198 0.00834 1.88816 A33 2.11979 0.00044 -0.00264 0.00524 0.00238 2.12217 A34 1.99499 -0.00017 0.00041 0.00172 0.00198 1.99698 A35 2.16434 -0.00018 0.00157 -0.00310 -0.00175 2.16259 A36 2.00006 -0.00033 -0.00045 0.00051 -0.00016 1.99990 A37 2.11742 0.00037 -0.00131 0.00534 0.00373 2.12115 A38 2.16153 0.00005 0.00303 -0.00270 0.00002 2.16155 A39 1.89255 -0.00016 -0.00451 0.00614 0.00163 1.89418 A40 1.90181 0.00044 0.00714 -0.00870 -0.00161 1.90020 A41 1.91293 -0.00017 0.00134 -0.00142 -0.00011 1.91282 A42 1.87944 -0.00021 -0.00549 0.00665 0.00113 1.88057 A43 1.92383 0.00101 0.00752 0.00136 0.00880 1.93263 A44 1.95204 -0.00089 -0.00603 -0.00370 -0.00967 1.94237 A45 1.91340 0.00001 -0.00122 0.00248 0.00131 1.91471 A46 1.90613 -0.00056 0.00663 -0.00888 -0.00217 1.90396 A47 1.90336 -0.00052 -0.00994 0.00381 -0.00612 1.89725 A48 1.93403 0.00039 0.00748 -0.00408 0.00344 1.93747 A49 1.92887 0.00073 0.00089 0.00036 0.00140 1.93027 A50 1.87742 -0.00009 -0.00435 0.00632 0.00191 1.87933 D1 -0.36337 -0.00058 0.02022 -0.04679 -0.02672 -0.39009 D2 1.72197 -0.00079 0.01933 -0.05065 -0.03139 1.69058 D3 -2.42629 -0.00051 0.01774 -0.04309 -0.02550 -2.45179 D4 2.06231 0.00048 -0.02109 0.03028 0.00919 2.07150 D5 0.01717 -0.00052 -0.02601 0.02574 -0.00036 0.01681 D6 -2.08259 -0.00004 -0.01946 0.02339 0.00393 -2.07866 D7 -0.00881 0.00077 -0.01936 0.03432 0.01494 0.00612 D8 -2.05396 -0.00023 -0.02429 0.02978 0.00539 -2.04857 D9 2.12947 0.00025 -0.01774 0.02743 0.00968 2.13915 D10 -2.13509 0.00097 -0.01434 0.02195 0.00761 -2.12748 D11 2.10295 -0.00003 -0.01927 0.01741 -0.00194 2.10101 D12 0.00319 0.00045 -0.01271 0.01506 0.00236 0.00555 D13 -1.16668 -0.00022 0.00949 -0.01822 -0.00861 -1.17528 D14 2.98411 -0.00073 0.01123 -0.02655 -0.01527 2.96884 D15 0.95738 -0.00039 0.01251 -0.02264 -0.01005 0.94733 D16 3.10856 -0.00010 0.00645 -0.00983 -0.00337 3.10519 D17 0.97617 -0.00061 0.00818 -0.01815 -0.01004 0.96613 D18 -1.05057 -0.00027 0.00946 -0.01425 -0.00482 -1.05539 D19 0.96899 0.00004 0.00926 -0.01630 -0.00701 0.96198 D20 -1.16340 -0.00047 0.01100 -0.02463 -0.01368 -1.17708 D21 3.09304 -0.00012 0.01228 -0.02072 -0.00846 3.08459 D22 2.66688 0.00011 -0.01063 0.05443 0.04378 2.71067 D23 -1.48984 -0.00062 -0.01175 0.05379 0.04206 -1.44778 D24 0.60688 -0.00089 -0.00957 0.05095 0.04131 0.64819 D25 -0.59415 0.00026 -0.00809 -0.03384 -0.04185 -0.63600 D26 -2.65491 -0.00006 -0.01165 -0.02924 -0.04077 -2.69568 D27 1.50964 -0.00109 -0.01056 -0.03670 -0.04729 1.46235 D28 0.33701 0.00079 0.02195 0.00430 0.02624 0.36325 D29 -1.73537 0.00067 0.02182 -0.00031 0.02148 -1.71389 D30 2.40264 0.00180 0.02045 0.00351 0.02400 2.42664 D31 -3.11547 0.00008 0.01002 -0.00992 0.00015 -3.11532 D32 -0.97484 -0.00005 0.00856 -0.01293 -0.00432 -0.97916 D33 1.04609 0.00045 0.01216 -0.01126 0.00093 1.04702 D34 -0.97360 0.00028 0.01019 -0.00991 0.00031 -0.97329 D35 1.16704 0.00015 0.00873 -0.01291 -0.00417 1.16287 D36 -3.09522 0.00065 0.01234 -0.01125 0.00109 -3.09413 D37 1.15239 0.00055 0.01412 -0.00713 0.00693 1.15931 D38 -2.99016 0.00042 0.01265 -0.01013 0.00245 -2.98771 D39 -0.96923 0.00092 0.01626 -0.00847 0.00770 -0.96153 D40 2.19157 0.00028 0.00744 -0.01342 -0.00601 2.18556 D41 -1.04309 0.00141 0.00082 0.03052 0.03131 -1.01178 D42 0.09313 -0.00073 0.00316 -0.02046 -0.01727 0.07586 D43 -3.14153 0.00039 -0.00346 0.02349 0.02005 -3.12148 D44 -2.04643 -0.00106 0.00830 -0.02477 -0.01643 -2.06286 D45 1.00209 0.00006 0.00169 0.01917 0.02090 1.02299 D46 3.14074 0.00053 0.00147 0.01694 0.01846 -3.12399 D47 -1.10137 0.00043 -0.00373 0.02349 0.01982 -1.08155 D48 1.03989 -0.00050 -0.00571 0.01240 0.00679 1.04668 D49 -1.02934 0.00057 0.00931 0.00986 0.01920 -1.01014 D50 1.01173 0.00047 0.00411 0.01641 0.02056 1.03229 D51 -3.13019 -0.00046 0.00212 0.00532 0.00753 -3.12266 D52 1.13146 0.00066 0.00340 0.01338 0.01676 1.14822 D53 -3.11066 0.00056 -0.00180 0.01992 0.01813 -3.09253 D54 -0.96939 -0.00037 -0.00378 0.00884 0.00510 -0.96430 D55 1.01847 -0.00043 -0.00065 0.02530 0.02463 1.04310 D56 -2.21761 0.00053 0.02285 0.06060 0.08357 -2.13404 D57 3.12803 -0.00020 0.00337 0.01754 0.02086 -3.13429 D58 -0.10805 0.00076 0.02687 0.05284 0.07981 -0.02824 D59 -1.01536 0.00013 0.00612 0.02134 0.02743 -0.98792 D60 2.03175 0.00109 0.02962 0.05664 0.08638 2.11812 D61 -1.06060 -0.00028 -0.00746 0.00972 0.00213 -1.05847 D62 3.10052 -0.00041 -0.02032 0.01881 -0.00156 3.09896 D63 1.05337 0.00030 -0.01312 0.01409 0.00084 1.05421 D64 3.10806 -0.00006 -0.00770 0.01122 0.00347 3.11153 D65 0.98600 -0.00019 -0.02057 0.02031 -0.00022 0.98578 D66 -1.06116 0.00052 -0.01336 0.01559 0.00218 -1.05897 D67 0.94551 -0.00019 -0.00750 0.00614 -0.00138 0.94413 D68 -1.17655 -0.00032 -0.02036 0.01523 -0.00507 -1.18163 D69 3.05948 0.00040 -0.01315 0.01051 -0.00267 3.05681 D70 0.01583 -0.00045 -0.00465 -0.03093 -0.03561 -0.01978 D71 -3.02856 -0.00146 -0.02877 -0.06774 -0.09633 -3.12489 D72 3.06164 0.00074 -0.01178 0.01481 0.00295 3.06460 D73 0.01725 -0.00026 -0.03590 -0.02200 -0.05777 -0.04052 D74 0.01694 0.00031 0.00808 -0.01593 -0.00787 0.00907 D75 2.12216 -0.00013 0.02055 -0.02799 -0.00751 2.11465 D76 -2.08156 0.00048 0.02054 -0.02248 -0.00200 -2.08357 D77 -2.06477 -0.00001 0.00811 -0.02344 -0.01527 -2.08004 D78 0.04045 -0.00044 0.02059 -0.03549 -0.01491 0.02554 D79 2.11991 0.00016 0.02058 -0.02998 -0.00940 2.11051 D80 2.12809 0.00016 0.01400 -0.03031 -0.01624 2.11185 D81 -2.04987 -0.00028 0.02648 -0.04236 -0.01589 -2.06576 D82 0.02959 0.00033 0.02647 -0.03686 -0.01037 0.01921 Item Value Threshold Converged? Maximum Force 0.004175 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.167794 0.001800 NO RMS Displacement 0.018879 0.001200 NO Predicted change in Energy=-4.872530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.057583 1.336302 0.148063 2 8 0 -2.649217 1.442724 0.373158 3 6 0 -2.297063 2.741615 -0.049848 4 6 0 -4.552664 2.820912 0.121951 5 1 0 -4.246807 0.837190 -0.811855 6 1 0 -1.389186 3.053825 0.471281 7 1 0 -2.142974 2.764583 -1.144412 8 1 0 -4.998836 3.074338 -0.848515 9 8 0 -3.359982 3.592569 0.312661 10 6 0 -4.757609 0.576715 1.292966 11 1 0 -4.444092 -0.471695 1.294161 12 6 0 -5.575139 3.040971 1.257568 13 1 0 -5.948979 4.068681 1.233213 14 6 0 -6.251082 0.741283 1.076154 15 1 0 -6.914872 -0.116949 1.010100 16 6 0 -6.668615 2.011923 1.044273 17 1 0 -7.707009 2.304811 0.912956 18 6 0 -4.399765 1.262277 2.639010 19 1 0 -4.884169 0.709048 3.451038 20 1 0 -3.318577 1.199621 2.791498 21 6 0 -4.880843 2.737043 2.615883 22 1 0 -5.586672 2.932834 3.430827 23 1 0 -4.035605 3.419146 2.737828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430206 0.000000 3 C 2.261306 1.410697 0.000000 4 C 1.565201 2.363391 2.263524 0.000000 5 H 1.098345 2.079236 2.830016 2.213751 0.000000 6 H 3.189780 2.047670 1.092378 3.191218 3.837434 7 H 2.715918 2.075239 1.105595 2.722767 2.872551 8 H 2.213571 3.110524 2.836926 1.097769 2.360450 9 O 2.367379 2.265101 1.409019 1.433289 3.105336 10 C 1.542015 2.457913 3.541784 2.539626 2.181522 11 H 2.175266 2.781155 4.091633 3.496731 2.487450 12 C 2.537691 3.449289 3.541855 1.543862 3.302065 13 H 3.495830 4.303925 4.091924 2.177505 4.185957 14 C 2.454961 3.736262 4.572032 2.849558 2.755158 15 H 3.319510 4.586294 5.533448 3.872966 3.368750 16 C 2.842032 4.114602 4.565088 2.445892 3.269613 17 H 3.852451 5.159053 5.512286 3.292709 4.135442 18 C 2.515429 2.868983 3.720182 2.964508 3.480311 19 H 3.462128 3.873839 4.804233 3.956348 4.312181 20 H 2.748192 2.521014 3.390352 3.358279 3.738599 21 C 2.954652 3.418366 3.712421 2.516830 3.969991 22 H 3.957723 4.494264 4.793036 3.468481 4.918060 23 H 3.323493 3.379345 3.354507 2.732774 4.394469 6 7 8 9 10 6 H 0.000000 7 H 1.806190 0.000000 8 H 3.843417 2.887811 0.000000 9 O 2.049254 2.071167 2.074303 0.000000 10 C 4.261163 4.190931 3.298826 3.465506 0.000000 11 H 4.736969 4.659966 4.180090 4.319361 1.094285 12 C 4.259180 4.198293 2.183764 2.470634 2.596568 13 H 4.733095 4.673270 2.495012 2.788728 3.690089 14 C 5.417725 5.089323 3.273472 4.131732 1.518074 15 H 6.393539 5.976301 4.160524 5.184997 2.283630 16 C 5.411677 5.083136 2.738528 3.739084 2.402835 17 H 6.377380 5.950012 3.321017 4.573326 3.439430 18 C 4.119742 4.654494 3.975585 3.453014 1.552379 19 H 5.156727 5.732150 4.908554 4.526284 2.165826 20 H 3.541755 4.395741 4.425780 3.445656 2.168969 21 C 4.109907 4.651506 3.482778 2.889598 2.536200 22 H 5.137357 5.728890 4.321845 3.887976 3.287718 23 H 3.503459 4.368329 3.729419 2.523485 3.269301 11 12 13 14 15 11 H 0.000000 12 C 3.690452 0.000000 13 H 4.783662 1.093863 0.000000 14 C 2.187248 2.403825 3.344774 0.000000 15 H 2.512228 3.439271 4.301422 1.086989 0.000000 16 C 3.343547 1.516616 2.187196 1.337863 2.143341 17 H 4.301271 2.281568 2.510870 2.142657 2.549871 18 C 2.194822 2.540401 3.500319 2.478170 3.298693 19 H 2.497987 3.275151 4.164096 2.740358 3.280884 20 H 2.510399 3.291745 4.192704 3.428128 4.223751 21 C 3.497671 1.555455 2.196805 2.869037 3.855007 22 H 4.178714 2.175978 2.500184 3.284634 4.114026 23 H 4.170094 2.168952 2.519279 3.852330 4.876391 16 17 18 19 20 16 C 0.000000 17 H 1.086871 0.000000 18 C 2.872775 3.873499 0.000000 19 H 3.267147 4.117857 1.095490 0.000000 20 H 3.864633 4.899867 1.093685 1.768257 0.000000 21 C 2.488350 3.327761 1.551420 2.193230 2.198904 22 H 2.777466 3.351107 2.196926 2.332197 2.925239 23 H 3.432368 4.248659 2.189625 2.928030 2.333087 21 22 23 21 C 0.000000 22 H 1.095747 0.000000 23 H 1.092961 1.767075 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477897 -0.768939 -0.730643 2 8 0 1.633258 -1.135015 0.028710 3 6 0 2.482892 -0.009602 -0.011680 4 6 0 0.483728 0.796007 -0.702968 5 1 0 0.568625 -1.148733 -1.757232 6 1 0 3.141736 -0.027189 0.859472 7 1 0 3.075005 -0.003992 -0.945336 8 1 0 0.571117 1.211344 -1.715369 9 8 0 1.656400 1.129862 0.050489 10 6 0 -0.817164 -1.293882 -0.078673 11 1 0 -0.845380 -2.386704 -0.127684 12 6 0 -0.807101 1.302089 -0.023889 13 1 0 -0.827387 2.395763 -0.022318 14 6 0 -1.972302 -0.644275 -0.819091 15 1 0 -2.763748 -1.236407 -1.271348 16 6 0 -1.958015 0.693399 -0.801717 17 1 0 -2.718322 1.313059 -1.269950 18 6 0 -0.868464 -0.805028 1.393832 19 1 0 -1.780664 -1.194980 1.858513 20 1 0 -0.014262 -1.221805 1.934925 21 6 0 -0.854562 0.745955 1.427972 22 1 0 -1.745945 1.135798 1.932077 23 1 0 0.020506 1.110732 1.971807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0511726 1.1558759 1.0533768 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 675.4732258749 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= 6.90D-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= 0.999984 -0.005385 -0.001485 0.000356 Ang= -0.64 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) = -500.587911834 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661912 0.001433269 0.000627731 2 8 0.000043517 0.000089411 -0.001357382 3 6 -0.000000836 -0.000649707 0.000257264 4 6 0.001371209 -0.000419419 -0.000088705 5 1 0.000495382 0.000162140 0.000123894 6 1 0.000552711 0.000329221 -0.000130734 7 1 0.000515944 -0.000205976 0.000019124 8 1 -0.000280865 -0.000104954 0.000206119 9 8 -0.001897821 -0.000496727 0.000551135 10 6 -0.001481160 -0.001252761 -0.000093855 11 1 -0.000331976 -0.000154426 0.000286719 12 6 0.000902445 0.000265307 -0.001637565 13 1 -0.000521628 0.000069027 0.000111963 14 6 0.001430979 -0.001240026 0.000195222 15 1 0.000282446 0.000088849 -0.001657344 16 6 -0.001059773 0.001511147 0.001004446 17 1 -0.000113411 -0.000032583 0.000731702 18 6 -0.000219425 -0.001136326 0.001371477 19 1 0.000855140 -0.000072517 -0.000116095 20 1 -0.000381103 0.000497850 0.000244210 21 6 0.000341996 0.000562235 0.000058856 22 1 0.000355113 0.000123197 -0.000790075 23 1 -0.000196975 0.000633771 0.000081891 ------------------------------------------------------------------- Cartesian Forces: Max 0.001897821 RMS 0.000741541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449614 RMS 0.000365997 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.30D-04 DEPred=-4.87D-04 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 1.6967D+00 7.3935D-01 Trust test= 8.83D-01 RLast= 2.46D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00205 0.00349 0.00498 0.00903 0.01159 Eigenvalues --- 0.01408 0.01998 0.02749 0.03001 0.03531 Eigenvalues --- 0.04279 0.04339 0.04475 0.04909 0.04998 Eigenvalues --- 0.05086 0.05143 0.05550 0.06386 0.06618 Eigenvalues --- 0.06942 0.07607 0.07871 0.08242 0.08469 Eigenvalues --- 0.08747 0.09640 0.09724 0.10181 0.10592 Eigenvalues --- 0.11852 0.11936 0.12131 0.14649 0.15772 Eigenvalues --- 0.16206 0.18971 0.19233 0.23353 0.24321 Eigenvalues --- 0.25156 0.25903 0.26312 0.27716 0.27915 Eigenvalues --- 0.28633 0.29298 0.29770 0.31490 0.31534 Eigenvalues --- 0.31685 0.31818 0.37046 0.37172 0.37215 Eigenvalues --- 0.37226 0.37233 0.37251 0.37336 0.37477 Eigenvalues --- 0.38305 0.39184 0.55202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-7.19582286D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87063 0.10043 0.02894 Iteration 1 RMS(Cart)= 0.01423550 RMS(Int)= 0.00023411 Iteration 2 RMS(Cart)= 0.00028808 RMS(Int)= 0.00008321 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70270 0.00003 -0.00079 0.00213 0.00134 2.70404 R2 2.95780 -0.00066 -0.00008 -0.00332 -0.00349 2.95431 R3 2.07557 -0.00027 0.00004 -0.00118 -0.00113 2.07444 R4 2.91399 0.00078 -0.00043 0.00177 0.00130 2.91529 R5 2.66583 -0.00049 0.00039 -0.00214 -0.00172 2.66411 R6 2.06430 0.00049 -0.00010 0.00189 0.00179 2.06609 R7 2.08927 0.00005 -0.00003 -0.00009 -0.00011 2.08916 R8 2.66266 0.00083 -0.00064 0.00402 0.00340 2.66606 R9 2.07448 -0.00009 0.00018 -0.00105 -0.00087 2.07362 R10 2.70852 -0.00111 -0.00048 -0.00259 -0.00309 2.70543 R11 2.91748 -0.00051 0.00130 -0.00312 -0.00182 2.91566 R12 2.06790 0.00005 -0.00008 0.00048 0.00041 2.06830 R13 2.86874 -0.00079 0.00023 -0.00317 -0.00297 2.86577 R14 2.93357 0.00125 -0.00006 0.00625 0.00619 2.93976 R15 2.06710 0.00024 -0.00007 0.00095 0.00088 2.06798 R16 2.86599 0.00001 -0.00013 0.00003 -0.00003 2.86596 R17 2.93938 -0.00003 0.00056 -0.00374 -0.00317 2.93621 R18 2.05411 -0.00014 0.00001 -0.00020 -0.00020 2.05392 R19 2.52820 0.00145 0.00019 0.00177 0.00200 2.53019 R20 2.05389 0.00001 -0.00003 0.00025 0.00022 2.05411 R21 2.07018 -0.00043 0.00007 -0.00093 -0.00086 2.06932 R22 2.06676 -0.00037 0.00025 -0.00142 -0.00117 2.06559 R23 2.93176 0.00117 -0.00023 0.00427 0.00405 2.93581 R24 2.07066 -0.00079 0.00018 -0.00188 -0.00170 2.06896 R25 2.06540 0.00025 -0.00025 0.00153 0.00127 2.06667 A1 1.81679 0.00010 0.00066 -0.00003 0.00070 1.81749 A2 1.91879 -0.00027 0.00014 -0.00627 -0.00615 1.91264 A3 1.94640 0.00010 0.00048 0.00508 0.00560 1.95200 A4 1.94116 -0.00015 0.00007 -0.00070 -0.00064 1.94052 A5 1.91349 0.00022 -0.00020 -0.00091 -0.00123 1.91226 A6 1.92500 0.00000 -0.00105 0.00268 0.00167 1.92667 A7 1.84122 0.00016 0.00066 0.00152 0.00222 1.84344 A8 1.90453 0.00039 0.00006 0.00252 0.00256 1.90709 A9 1.92920 -0.00015 -0.00030 0.00006 -0.00024 1.92897 A10 1.86566 -0.00044 0.00196 -0.00590 -0.00390 1.86176 A11 1.92893 -0.00042 0.00022 -0.00541 -0.00519 1.92374 A12 1.90881 0.00031 -0.00130 0.00329 0.00197 1.91077 A13 1.92549 0.00031 -0.00061 0.00550 0.00491 1.93040 A14 1.94150 -0.00006 -0.00047 0.00194 0.00145 1.94296 A15 1.81856 0.00010 0.00056 -0.00175 -0.00113 1.81742 A16 1.90966 0.00030 -0.00003 0.00341 0.00331 1.91297 A17 1.90874 0.00022 -0.00074 0.00541 0.00465 1.91339 A18 1.92643 -0.00020 0.00092 -0.00401 -0.00307 1.92336 A19 1.95680 -0.00034 -0.00029 -0.00480 -0.00506 1.95175 A20 1.84248 0.00026 0.00024 0.00554 0.00580 1.84827 A21 1.92058 0.00025 -0.00015 0.00350 0.00334 1.92391 A22 1.86207 -0.00033 -0.00119 -0.00692 -0.00818 1.85389 A23 1.89822 -0.00033 0.00161 -0.00654 -0.00481 1.89340 A24 1.96696 -0.00012 -0.00016 -0.00054 -0.00058 1.96637 A25 1.93491 0.00004 -0.00039 0.00115 0.00075 1.93566 A26 1.87836 0.00046 0.00033 0.00886 0.00904 1.88741 A27 1.92185 0.00028 0.00038 0.00150 0.00186 1.92371 A28 1.85182 0.00012 0.00076 0.00541 0.00612 1.85794 A29 1.89534 -0.00017 -0.00035 0.00071 0.00042 1.89576 A30 1.96919 -0.00022 -0.00021 -0.00229 -0.00243 1.96677 A31 1.93432 -0.00010 -0.00009 -0.00048 -0.00058 1.93374 A32 1.88816 0.00009 -0.00049 -0.00461 -0.00518 1.88298 A33 2.12217 -0.00006 -0.00055 0.00156 0.00126 2.12343 A34 1.99698 0.00012 -0.00022 0.00197 0.00133 1.99831 A35 2.16259 -0.00005 0.00037 -0.00288 -0.00225 2.16033 A36 1.99990 -0.00021 -0.00002 -0.00032 -0.00098 1.99892 A37 2.12115 0.00013 -0.00060 0.00308 0.00237 2.12351 A38 2.16155 0.00010 0.00027 -0.00103 -0.00086 2.16069 A39 1.89418 0.00020 -0.00062 0.00546 0.00485 1.89902 A40 1.90020 0.00051 0.00086 -0.00216 -0.00129 1.89890 A41 1.91282 -0.00062 0.00014 0.00146 0.00150 1.91432 A42 1.88057 -0.00029 -0.00065 -0.00158 -0.00223 1.87835 A43 1.93263 0.00053 -0.00045 0.00632 0.00581 1.93843 A44 1.94237 -0.00030 0.00070 -0.00933 -0.00853 1.93384 A45 1.91471 0.00036 -0.00028 -0.00217 -0.00253 1.91217 A46 1.90396 -0.00035 0.00089 -0.00514 -0.00425 1.89971 A47 1.89725 -0.00030 -0.00012 0.00180 0.00171 1.89896 A48 1.93747 -0.00004 0.00024 -0.00210 -0.00188 1.93559 A49 1.93027 0.00038 -0.00010 0.00811 0.00807 1.93834 A50 1.87933 -0.00007 -0.00064 -0.00054 -0.00120 1.87813 D1 -0.39009 0.00023 0.00531 -0.00916 -0.00386 -0.39394 D2 1.69058 -0.00002 0.00583 -0.01307 -0.00722 1.68336 D3 -2.45179 -0.00013 0.00492 -0.01058 -0.00560 -2.45739 D4 2.07150 -0.00006 -0.00312 0.01558 0.01247 2.08397 D5 0.01681 -0.00034 -0.00233 0.00925 0.00691 0.02372 D6 -2.07866 -0.00014 -0.00229 0.01414 0.01182 -2.06683 D7 0.00612 0.00028 -0.00370 0.02335 0.01964 0.02577 D8 -2.04857 -0.00001 -0.00292 0.01701 0.01409 -2.03448 D9 2.13915 0.00019 -0.00288 0.02191 0.01900 2.15815 D10 -2.12748 0.00022 -0.00230 0.02106 0.01880 -2.10869 D11 2.10101 -0.00006 -0.00151 0.01472 0.01324 2.11425 D12 0.00555 0.00014 -0.00147 0.01961 0.01815 0.02370 D13 -1.17528 0.00009 0.00198 -0.00888 -0.00691 -1.18219 D14 2.96884 0.00029 0.00300 -0.00597 -0.00306 2.96578 D15 0.94733 0.00009 0.00244 -0.00944 -0.00698 0.94035 D16 3.10519 -0.00022 0.00103 -0.01121 -0.01024 3.09494 D17 0.96613 -0.00002 0.00205 -0.00830 -0.00639 0.95973 D18 -1.05539 -0.00021 0.00149 -0.01177 -0.01031 -1.06570 D19 0.96198 -0.00018 0.00175 -0.01150 -0.00973 0.95225 D20 -1.17708 0.00002 0.00278 -0.00859 -0.00588 -1.18296 D21 3.08459 -0.00017 0.00222 -0.01206 -0.00980 3.07479 D22 2.71067 -0.00017 -0.00664 0.00415 -0.00247 2.70820 D23 -1.44778 -0.00053 -0.00652 -0.00090 -0.00741 -1.45518 D24 0.64819 -0.00050 -0.00622 0.00220 -0.00398 0.64421 D25 -0.63600 0.00015 0.00467 0.00281 0.00747 -0.62853 D26 -2.69568 -0.00024 0.00421 0.00138 0.00558 -2.69010 D27 1.46235 -0.00012 0.00515 0.00244 0.00759 1.46995 D28 0.36325 0.00014 -0.00139 -0.00650 -0.00789 0.35536 D29 -1.71389 0.00005 -0.00078 -0.01043 -0.01123 -1.72512 D30 2.42664 0.00038 -0.00123 -0.00590 -0.00716 2.41948 D31 -3.11532 0.00005 0.00090 -0.00824 -0.00729 -3.12261 D32 -0.97916 0.00002 0.00134 -0.00681 -0.00535 -0.98451 D33 1.04702 0.00010 0.00099 -0.00903 -0.00800 1.03902 D34 -0.97329 0.00005 0.00089 -0.00616 -0.00528 -0.97857 D35 1.16287 0.00001 0.00134 -0.00473 -0.00334 1.15953 D36 -3.09413 0.00009 0.00099 -0.00695 -0.00599 -3.10013 D37 1.15931 -0.00005 0.00040 -0.00541 -0.00499 1.15432 D38 -2.98771 -0.00009 0.00084 -0.00398 -0.00306 -2.99077 D39 -0.96153 -0.00001 0.00049 -0.00620 -0.00571 -0.96724 D40 2.18556 -0.00033 0.00146 -0.04781 -0.04632 2.13924 D41 -1.01178 -0.00019 -0.00398 -0.03543 -0.03939 -1.05118 D42 0.07586 -0.00036 0.00252 -0.04722 -0.04467 0.03119 D43 -3.12148 -0.00021 -0.00291 -0.03484 -0.03775 3.12396 D44 -2.06286 -0.00066 0.00288 -0.05451 -0.05161 -2.11447 D45 1.02299 -0.00051 -0.00255 -0.04213 -0.04469 0.97830 D46 -3.12399 0.00003 -0.00225 0.00703 0.00474 -3.11925 D47 -1.08155 0.00007 -0.00291 0.00699 0.00406 -1.07749 D48 1.04668 -0.00037 -0.00140 -0.00495 -0.00632 1.04036 D49 -1.01014 0.00016 -0.00163 0.00784 0.00622 -1.00393 D50 1.03229 0.00020 -0.00228 0.00781 0.00554 1.03783 D51 -3.12266 -0.00024 -0.00078 -0.00413 -0.00484 -3.12750 D52 1.14822 0.00035 -0.00186 0.01384 0.01208 1.16030 D53 -3.09253 0.00039 -0.00251 0.01380 0.01140 -3.08112 D54 -0.96430 -0.00005 -0.00101 0.00186 0.00102 -0.96327 D55 1.04310 -0.00062 -0.00325 -0.03815 -0.04138 1.00172 D56 -2.13404 -0.00022 -0.00872 0.01433 0.00565 -2.12838 D57 -3.13429 -0.00032 -0.00239 -0.03407 -0.03646 3.11243 D58 -0.02824 0.00007 -0.00787 0.01841 0.01058 -0.01767 D59 -0.98792 -0.00052 -0.00299 -0.03950 -0.04246 -1.03039 D60 2.11812 -0.00013 -0.00846 0.01298 0.00458 2.12270 D61 -1.05847 -0.00021 -0.00096 -0.00566 -0.00665 -1.06512 D62 3.09896 -0.00015 -0.00166 0.00157 -0.00007 3.09889 D63 1.05421 0.00029 -0.00131 0.00407 0.00276 1.05698 D64 3.11153 -0.00039 -0.00115 -0.00768 -0.00887 3.10266 D65 0.98578 -0.00034 -0.00185 -0.00045 -0.00230 0.98348 D66 -1.05897 0.00010 -0.00151 0.00205 0.00054 -1.05843 D67 0.94413 -0.00011 -0.00051 -0.00134 -0.00195 0.94218 D68 -1.18163 -0.00006 -0.00121 0.00588 0.00463 -1.17700 D69 3.05681 0.00038 -0.00086 0.00839 0.00746 3.06427 D70 -0.01978 0.00082 0.00418 0.05466 0.05886 0.03908 D71 -3.12489 0.00042 0.00983 0.00071 0.01061 -3.11429 D72 3.06460 0.00097 -0.00146 0.06754 0.06608 3.13067 D73 -0.04052 0.00057 0.00419 0.01358 0.01783 -0.02269 D74 0.00907 0.00016 0.00176 0.01029 0.01207 0.02114 D75 2.11465 -0.00008 0.00285 0.00108 0.00391 2.11856 D76 -2.08357 0.00006 0.00214 0.00434 0.00647 -2.07709 D77 -2.08004 -0.00003 0.00272 -0.00136 0.00140 -2.07864 D78 0.02554 -0.00026 0.00381 -0.01057 -0.00675 0.01879 D79 2.11051 -0.00012 0.00310 -0.00731 -0.00420 2.10631 D80 2.11185 0.00019 0.00338 0.00256 0.00599 2.11784 D81 -2.06576 -0.00005 0.00448 -0.00664 -0.00216 -2.06792 D82 0.01921 0.00009 0.00376 -0.00338 0.00039 0.01961 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.126108 0.001800 NO RMS Displacement 0.014226 0.001200 NO Predicted change in Energy=-2.001394D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.055863 1.332955 0.153645 2 8 0 -2.647949 1.447970 0.381839 3 6 0 -2.298102 2.743828 -0.049279 4 6 0 -4.559329 2.812644 0.120237 5 1 0 -4.233263 0.831805 -0.806784 6 1 0 -1.393643 3.066128 0.473638 7 1 0 -2.132872 2.757213 -1.142315 8 1 0 -5.016126 3.056953 -0.847099 9 8 0 -3.370997 3.590338 0.301048 10 6 0 -4.762084 0.572621 1.295168 11 1 0 -4.452909 -0.477296 1.298652 12 6 0 -5.573071 3.040435 1.260840 13 1 0 -5.946847 4.068626 1.234938 14 6 0 -6.250562 0.742704 1.060053 15 1 0 -6.911133 -0.112486 0.943367 16 6 0 -6.672494 2.013368 1.069840 17 1 0 -7.711325 2.306542 0.941703 18 6 0 -4.402773 1.261557 2.642880 19 1 0 -4.883040 0.712071 3.459284 20 1 0 -3.321863 1.199385 2.793072 21 6 0 -4.871603 2.742424 2.614853 22 1 0 -5.574510 2.945070 3.429434 23 1 0 -4.024983 3.424916 2.730946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430917 0.000000 3 C 2.263065 1.409788 0.000000 4 C 1.563353 2.363079 2.268616 0.000000 5 H 1.097746 2.075019 2.823915 2.211201 0.000000 6 H 3.192757 2.049426 1.093328 3.195421 3.833422 7 H 2.721382 2.074239 1.105535 2.735837 2.869045 8 H 2.212637 3.115667 2.849951 1.097310 2.359192 9 O 2.363587 2.262535 1.410820 1.431654 3.095206 10 C 1.542703 2.463731 3.548646 2.537573 2.182895 11 H 2.178462 2.793757 4.103139 3.496240 2.488946 12 C 2.538363 3.444550 3.539748 1.542899 3.308807 13 H 3.496986 4.298644 4.088722 2.178361 4.193091 14 C 2.446769 3.733121 4.566953 2.833404 2.750003 15 H 3.296290 4.574393 5.515790 3.842514 3.335522 16 C 2.854669 4.121891 4.573982 2.450726 3.296614 17 H 3.864105 5.166078 5.520530 3.296366 4.162808 18 C 2.514306 2.868181 3.724847 2.965486 3.480460 19 H 3.463664 3.873996 4.808322 3.958085 4.316930 20 H 2.742840 2.515949 3.392985 3.358270 3.731585 21 C 2.951200 3.406846 3.704121 2.515066 3.970585 22 H 3.954238 4.482622 4.782970 3.463946 4.920404 23 H 3.319599 3.364943 3.343001 2.734265 4.391257 6 7 8 9 10 6 H 0.000000 7 H 1.803661 0.000000 8 H 3.855751 2.913786 0.000000 9 O 2.052928 2.076138 2.075859 0.000000 10 C 4.270701 4.198395 3.290251 3.468430 0.000000 11 H 4.753484 4.669362 4.172815 4.325667 1.094499 12 C 4.252995 4.205989 2.180337 2.464290 2.597880 13 H 4.724008 4.681618 2.494915 2.781351 3.691794 14 C 5.415889 5.085671 3.242964 4.120316 1.516501 15 H 6.384899 5.951221 4.103921 5.162949 2.282882 16 C 5.415721 5.104421 2.739942 3.738684 2.403371 17 H 6.380373 5.972049 3.320697 4.571325 3.439395 18 C 4.125161 4.660165 3.972354 3.460051 1.555655 19 H 5.160577 5.737660 4.905214 4.532675 2.171974 20 H 3.547187 4.396339 4.424018 3.453874 2.170434 21 C 4.097047 4.649428 3.479213 2.885215 2.541969 22 H 5.121625 5.725474 4.314284 3.880546 3.292968 23 H 3.485415 4.362117 3.730974 2.521798 3.277249 11 12 13 14 15 11 H 0.000000 12 C 3.691968 0.000000 13 H 4.785532 1.094329 0.000000 14 C 2.185609 2.403930 3.344336 0.000000 15 H 2.510414 3.439783 4.300763 1.086885 0.000000 16 C 3.343998 1.516601 2.185842 1.338921 2.142942 17 H 4.300516 2.283107 2.510838 2.143228 2.547942 18 C 2.198425 2.538510 3.499443 2.487744 3.326891 19 H 2.503585 3.275756 4.164836 2.761768 3.335100 20 H 2.514720 3.287117 4.189375 3.433539 4.245618 21 C 3.503468 1.553775 2.195250 2.884062 3.886394 22 H 4.184592 2.170690 2.493356 3.304759 4.161218 23 H 4.178737 2.169242 2.519120 3.865145 4.902908 16 17 18 19 20 16 C 0.000000 17 H 1.086986 0.000000 18 C 2.862046 3.864260 0.000000 19 H 3.256526 4.108497 1.095038 0.000000 20 H 3.854715 4.890883 1.093065 1.765952 0.000000 21 C 2.482296 3.324671 1.553562 2.198984 2.194181 22 H 2.764294 3.341033 2.196782 2.337800 2.920067 23 H 3.429440 4.247501 2.197863 2.937050 2.334786 21 22 23 21 C 0.000000 22 H 1.094845 0.000000 23 H 1.093635 1.766118 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477779 -0.777105 -0.721547 2 8 0 1.634276 -1.130003 0.043632 3 6 0 2.483896 -0.006386 -0.012356 4 6 0 0.477288 0.786229 -0.713715 5 1 0 0.578262 -1.168642 -1.742158 6 1 0 3.142155 -0.007949 0.860604 7 1 0 3.082039 -0.018726 -0.942023 8 1 0 0.551146 1.190369 -1.731215 9 8 0 1.652054 1.132406 0.027715 10 6 0 -0.821055 -1.297379 -0.071718 11 1 0 -0.853933 -2.390563 -0.114099 12 6 0 -0.805888 1.300092 -0.028191 13 1 0 -0.825824 2.394222 -0.034367 14 6 0 -1.963225 -0.648576 -0.829528 15 1 0 -2.729969 -1.240553 -1.322465 16 6 0 -1.970528 0.689543 -0.783786 17 1 0 -2.732841 1.306431 -1.252687 18 6 0 -0.870641 -0.797210 1.400503 19 1 0 -1.779708 -1.182732 1.873870 20 1 0 -0.015267 -1.209811 1.941693 21 6 0 -0.843055 0.755887 1.426689 22 1 0 -1.729848 1.153848 1.930586 23 1 0 0.035718 1.124318 1.963395 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0499530 1.1561567 1.0540813 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 675.4893868328 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= 6.91D-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= 0.999994 0.003355 -0.000677 -0.000368 Ang= 0.39 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) = -500.587973415 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235738 0.000703100 -0.000130162 2 8 0.000179588 -0.000641054 -0.000502249 3 6 -0.000986754 -0.000560940 0.000649922 4 6 0.001375273 -0.000436968 0.000134755 5 1 -0.000047241 -0.000152945 -0.000107170 6 1 -0.000226434 0.000201714 0.000089993 7 1 -0.000134331 0.000164008 -0.000114185 8 1 0.000043510 0.000018621 -0.000238222 9 8 -0.000159757 0.000767331 -0.000426953 10 6 0.000466534 -0.000103248 -0.000755964 11 1 -0.000177435 0.000120845 0.000221277 12 6 -0.000986517 0.000260592 0.001333423 13 1 -0.000154507 -0.000074974 0.000022356 14 6 -0.000478755 -0.000263539 0.002666500 15 1 0.000134441 -0.000057618 0.000093118 16 6 0.000396904 0.000582291 -0.003726848 17 1 0.000087650 0.000066406 0.000403559 18 6 0.000224225 -0.000190042 0.000013340 19 1 0.000071376 0.000097325 -0.000244473 20 1 0.000025734 -0.000152497 0.000055141 21 6 0.000008221 -0.000250842 0.000592226 22 1 0.000170147 0.000228502 -0.000058067 23 1 -0.000067610 -0.000326066 0.000028683 ------------------------------------------------------------------- Cartesian Forces: Max 0.003726848 RMS 0.000688055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000952543 RMS 0.000245916 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -6.16D-05 DEPred=-2.00D-04 R= 3.08D-01 Trust test= 3.08D-01 RLast= 1.75D-01 DXMaxT set to 1.01D+00 ITU= 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00208 0.00362 0.00503 0.00898 0.01087 Eigenvalues --- 0.01943 0.02110 0.02754 0.02984 0.03638 Eigenvalues --- 0.04276 0.04324 0.04465 0.04901 0.04990 Eigenvalues --- 0.05106 0.05135 0.05547 0.06334 0.06696 Eigenvalues --- 0.06973 0.07614 0.07869 0.08348 0.08433 Eigenvalues --- 0.08735 0.09647 0.09711 0.10082 0.10608 Eigenvalues --- 0.11827 0.11956 0.12131 0.14634 0.15892 Eigenvalues --- 0.16134 0.19142 0.19333 0.23329 0.23933 Eigenvalues --- 0.25395 0.25940 0.26254 0.27642 0.27991 Eigenvalues --- 0.28662 0.29151 0.30056 0.31509 0.31540 Eigenvalues --- 0.31687 0.31831 0.37014 0.37156 0.37214 Eigenvalues --- 0.37219 0.37232 0.37261 0.37320 0.37375 Eigenvalues --- 0.38194 0.39237 0.55062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-3.84075083D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59566 0.43748 -0.02177 -0.01138 Iteration 1 RMS(Cart)= 0.01002107 RMS(Int)= 0.00010391 Iteration 2 RMS(Cart)= 0.00011041 RMS(Int)= 0.00004876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70404 -0.00047 -0.00031 -0.00014 -0.00047 2.70357 R2 2.95431 0.00001 0.00145 -0.00298 -0.00157 2.95274 R3 2.07444 0.00017 0.00045 -0.00041 0.00004 2.07448 R4 2.91529 0.00027 -0.00038 0.00288 0.00250 2.91778 R5 2.66411 -0.00006 0.00058 -0.00023 0.00036 2.66448 R6 2.06609 -0.00008 -0.00072 0.00120 0.00048 2.06657 R7 2.08916 0.00009 0.00005 0.00004 0.00009 2.08924 R8 2.66606 -0.00040 -0.00122 0.00124 0.00005 2.66611 R9 2.07362 0.00020 0.00030 -0.00007 0.00023 2.07385 R10 2.70543 -0.00058 0.00142 -0.00415 -0.00272 2.70271 R11 2.91566 0.00051 0.00037 -0.00034 0.00002 2.91568 R12 2.06830 -0.00017 -0.00014 -0.00013 -0.00027 2.06803 R13 2.86577 0.00007 0.00113 -0.00148 -0.00030 2.86547 R14 2.93976 -0.00009 -0.00250 0.00198 -0.00053 2.93923 R15 2.06798 -0.00002 -0.00034 0.00042 0.00008 2.06807 R16 2.86596 -0.00028 0.00008 -0.00096 -0.00088 2.86508 R17 2.93621 0.00061 0.00113 0.00122 0.00233 2.93854 R18 2.05392 -0.00005 0.00008 -0.00029 -0.00021 2.05371 R19 2.53019 0.00025 -0.00090 0.00136 0.00052 2.53072 R20 2.05411 -0.00011 -0.00008 -0.00013 -0.00021 2.05390 R21 2.06932 -0.00026 0.00034 -0.00112 -0.00078 2.06854 R22 2.06559 0.00004 0.00040 -0.00053 -0.00013 2.06546 R23 2.93581 0.00013 -0.00160 0.00265 0.00100 2.93681 R24 2.06896 -0.00011 0.00067 -0.00140 -0.00073 2.06822 R25 2.06667 -0.00025 -0.00045 0.00019 -0.00026 2.06641 A1 1.81749 0.00011 -0.00045 0.00144 0.00095 1.81844 A2 1.91264 -0.00005 0.00247 -0.00502 -0.00255 1.91009 A3 1.95200 -0.00013 -0.00246 0.00223 -0.00018 1.95182 A4 1.94052 -0.00003 0.00024 -0.00016 0.00010 1.94062 A5 1.91226 -0.00004 0.00055 0.00090 0.00142 1.91369 A6 1.92667 0.00013 -0.00036 0.00064 0.00028 1.92695 A7 1.84344 -0.00063 -0.00113 0.00372 0.00247 1.84592 A8 1.90709 -0.00005 -0.00113 0.00193 0.00082 1.90791 A9 1.92897 -0.00005 0.00020 -0.00084 -0.00064 1.92833 A10 1.86176 0.00088 0.00114 0.00291 0.00402 1.86578 A11 1.92374 0.00014 0.00208 -0.00307 -0.00099 1.92275 A12 1.91077 -0.00050 -0.00045 -0.00160 -0.00203 1.90874 A13 1.93040 -0.00040 -0.00190 0.00087 -0.00103 1.92937 A14 1.94296 -0.00013 -0.00045 -0.00073 -0.00116 1.94180 A15 1.81742 0.00037 0.00033 0.00234 0.00266 1.82008 A16 1.91297 0.00004 -0.00136 0.00086 -0.00054 1.91243 A17 1.91339 -0.00014 -0.00176 0.00158 -0.00018 1.91321 A18 1.92336 0.00002 0.00099 -0.00250 -0.00150 1.92186 A19 1.95175 -0.00016 0.00219 -0.00130 0.00093 1.95268 A20 1.84827 -0.00069 -0.00242 0.00142 -0.00106 1.84721 A21 1.92391 0.00016 -0.00139 0.00337 0.00199 1.92590 A22 1.85389 0.00006 0.00364 0.00053 0.00415 1.85804 A23 1.89340 0.00007 0.00151 -0.00220 -0.00070 1.89270 A24 1.96637 -0.00002 0.00032 -0.00131 -0.00099 1.96538 A25 1.93566 -0.00017 -0.00018 -0.00056 -0.00076 1.93490 A26 1.88741 -0.00009 -0.00373 0.00011 -0.00360 1.88381 A27 1.92371 0.00002 -0.00091 0.00224 0.00134 1.92505 A28 1.85794 -0.00022 -0.00269 -0.00306 -0.00577 1.85217 A29 1.89576 -0.00011 0.00003 0.00012 0.00017 1.89593 A30 1.96677 -0.00012 0.00109 -0.00250 -0.00140 1.96537 A31 1.93374 0.00015 0.00025 0.00039 0.00063 1.93437 A32 1.88298 0.00027 0.00214 0.00275 0.00490 1.88788 A33 2.12343 -0.00019 -0.00034 -0.00005 -0.00069 2.12274 A34 1.99831 0.00009 -0.00049 0.00188 0.00122 1.99953 A35 2.16033 0.00012 0.00080 0.00005 0.00054 2.16088 A36 1.99892 -0.00003 0.00041 -0.00063 -0.00033 1.99859 A37 2.12351 -0.00010 -0.00079 0.00048 -0.00050 2.12301 A38 2.16069 0.00014 0.00024 0.00042 0.00046 2.16115 A39 1.89902 -0.00010 -0.00174 0.00172 0.00000 1.89902 A40 1.89890 -0.00005 0.00021 0.00110 0.00134 1.90024 A41 1.91432 0.00011 -0.00066 -0.00133 -0.00204 1.91228 A42 1.87835 0.00000 0.00114 -0.00183 -0.00070 1.87764 A43 1.93843 -0.00011 -0.00233 0.00296 0.00067 1.93910 A44 1.93384 0.00014 0.00335 -0.00257 0.00078 1.93462 A45 1.91217 -0.00012 0.00111 0.00101 0.00206 1.91423 A46 1.89971 0.00001 0.00141 -0.00261 -0.00118 1.89853 A47 1.89896 0.00013 -0.00054 -0.00086 -0.00138 1.89758 A48 1.93559 0.00016 0.00061 0.00213 0.00276 1.93834 A49 1.93834 -0.00012 -0.00325 0.00158 -0.00165 1.93669 A50 1.87813 -0.00006 0.00070 -0.00142 -0.00073 1.87740 D1 -0.39394 0.00025 -0.00005 0.01820 0.01813 -0.37581 D2 1.68336 0.00026 0.00118 0.01637 0.01753 1.70089 D3 -2.45739 0.00030 0.00078 0.01516 0.01597 -2.44142 D4 2.08397 -0.00005 -0.00398 -0.00915 -0.01314 2.07083 D5 0.02372 -0.00004 -0.00187 -0.01200 -0.01389 0.00983 D6 -2.06683 -0.00008 -0.00395 -0.01221 -0.01618 -2.08301 D7 0.02577 -0.00004 -0.00675 -0.00398 -0.01072 0.01504 D8 -2.03448 -0.00002 -0.00464 -0.00683 -0.01147 -2.04595 D9 2.15815 -0.00007 -0.00672 -0.00703 -0.01377 2.14438 D10 -2.10869 -0.00016 -0.00683 -0.00530 -0.01212 -2.12081 D11 2.11425 -0.00015 -0.00473 -0.00815 -0.01287 2.10139 D12 0.02370 -0.00019 -0.00680 -0.00835 -0.01516 0.00854 D13 -1.18219 0.00013 0.00217 0.00707 0.00921 -1.17298 D14 2.96578 0.00003 0.00033 0.00638 0.00667 2.97246 D15 0.94035 0.00007 0.00204 0.00706 0.00906 0.94941 D16 3.09494 0.00009 0.00380 0.00347 0.00729 3.10223 D17 0.95973 -0.00001 0.00196 0.00278 0.00475 0.96448 D18 -1.06570 0.00003 0.00367 0.00346 0.00714 -1.05856 D19 0.95225 0.00006 0.00337 0.00264 0.00602 0.95827 D20 -1.18296 -0.00004 0.00153 0.00195 0.00348 -1.17948 D21 3.07479 0.00000 0.00324 0.00263 0.00587 3.08066 D22 2.70820 -0.00009 0.00283 -0.01835 -0.01553 2.69267 D23 -1.45518 0.00001 0.00481 -0.02145 -0.01665 -1.47183 D24 0.64421 0.00004 0.00332 -0.01911 -0.01581 0.62841 D25 -0.62853 -0.00003 -0.00412 0.01096 0.00685 -0.62168 D26 -2.69010 -0.00020 -0.00319 0.00788 0.00470 -2.68540 D27 1.46995 0.00021 -0.00426 0.01221 0.00794 1.47789 D28 0.35536 -0.00013 0.00327 0.00101 0.00428 0.35964 D29 -1.72512 -0.00011 0.00447 -0.00020 0.00427 -1.72085 D30 2.41948 0.00006 0.00296 0.00276 0.00568 2.42515 D31 -3.12261 0.00019 0.00259 0.00642 0.00901 -3.11360 D32 -0.98451 -0.00008 0.00171 0.00278 0.00450 -0.98002 D33 1.03902 0.00007 0.00283 0.00446 0.00729 1.04631 D34 -0.97857 0.00007 0.00178 0.00443 0.00620 -0.97237 D35 1.15953 -0.00020 0.00090 0.00079 0.00169 1.16122 D36 -3.10013 -0.00006 0.00202 0.00247 0.00448 -3.09565 D37 1.15432 -0.00020 0.00174 0.00378 0.00555 1.15987 D38 -2.99077 -0.00047 0.00086 0.00014 0.00104 -2.98973 D39 -0.96724 -0.00033 0.00198 0.00183 0.00383 -0.96341 D40 2.13924 0.00007 0.01826 -0.02591 -0.00764 2.13160 D41 -1.05118 0.00058 0.01694 0.01546 0.03240 -1.01878 D42 0.03119 -0.00016 0.01738 -0.02964 -0.01226 0.01893 D43 3.12396 0.00035 0.01605 0.01173 0.02779 -3.13144 D44 -2.11447 0.00014 0.02003 -0.02813 -0.00811 -2.12258 D45 0.97830 0.00065 0.01870 0.01323 0.03194 1.01024 D46 -3.11925 0.00001 -0.00136 0.01181 0.01044 -3.10881 D47 -1.07749 -0.00008 -0.00085 0.01119 0.01034 -1.06715 D48 1.04036 0.00013 0.00299 0.00791 0.01088 1.05124 D49 -1.00393 0.00015 -0.00221 0.01420 0.01198 -0.99195 D50 1.03783 0.00007 -0.00170 0.01359 0.01188 1.04971 D51 -3.12750 0.00028 0.00213 0.01030 0.01242 -3.11508 D52 1.16030 -0.00005 -0.00445 0.01226 0.00780 1.16811 D53 -3.08112 -0.00013 -0.00395 0.01165 0.00771 -3.07342 D54 -0.96327 0.00008 -0.00011 0.00836 0.00825 -0.95503 D55 1.00172 0.00067 0.01757 0.01499 0.03253 1.03425 D56 -2.12838 -0.00012 -0.00034 -0.00920 -0.00955 -2.13794 D57 3.11243 0.00048 0.01531 0.01424 0.02955 -3.14120 D58 -0.01767 -0.00031 -0.00260 -0.00994 -0.01254 -0.03021 D59 -1.03039 0.00078 0.01786 0.01505 0.03288 -0.99750 D60 2.12270 -0.00001 -0.00005 -0.00914 -0.00920 2.11349 D61 -1.06512 0.00011 0.00303 0.00822 0.01126 -1.05386 D62 3.09889 -0.00003 0.00071 0.00662 0.00735 3.10623 D63 1.05698 -0.00003 -0.00062 0.01024 0.00963 1.06661 D64 3.10266 0.00006 0.00398 0.00512 0.00910 3.11176 D65 0.98348 -0.00007 0.00166 0.00351 0.00518 0.98866 D66 -1.05843 -0.00008 0.00033 0.00714 0.00747 -1.05096 D67 0.94218 -0.00007 0.00101 0.00613 0.00713 0.94931 D68 -1.17700 -0.00020 -0.00131 0.00453 0.00321 -1.17379 D69 3.06427 -0.00021 -0.00263 0.00816 0.00550 3.06977 D70 0.03908 -0.00095 -0.02481 -0.02192 -0.04674 -0.00767 D71 -3.11429 -0.00014 -0.00645 0.00285 -0.00362 -3.11790 D72 3.13067 -0.00044 -0.02620 0.02044 -0.00575 3.12493 D73 -0.02269 0.00037 -0.00783 0.04521 0.03738 0.01469 D74 0.02114 -0.00009 -0.00543 -0.01304 -0.01848 0.00266 D75 2.11856 -0.00004 -0.00257 -0.01428 -0.01686 2.10170 D76 -2.07709 -0.00010 -0.00342 -0.01363 -0.01704 -2.09414 D77 -2.07864 0.00003 -0.00136 -0.01620 -0.01757 -2.09620 D78 0.01879 0.00007 0.00150 -0.01745 -0.01595 0.00284 D79 2.10631 0.00002 0.00064 -0.01679 -0.01613 2.09018 D80 2.11784 0.00001 -0.00346 -0.01416 -0.01763 2.10020 D81 -2.06792 0.00006 -0.00060 -0.01540 -0.01602 -2.08394 D82 0.01961 0.00000 -0.00146 -0.01474 -0.01620 0.00340 Item Value Threshold Converged? Maximum Force 0.000953 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.043177 0.001800 NO RMS Displacement 0.010020 0.001200 NO Predicted change in Energy=-1.137312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.061854 1.332588 0.149317 2 8 0 -2.651160 1.437238 0.363335 3 6 0 -2.297031 2.738921 -0.046858 4 6 0 -4.556052 2.814644 0.121839 5 1 0 -4.249793 0.833794 -0.810358 6 1 0 -1.393666 3.052224 0.483891 7 1 0 -2.126766 2.767578 -1.138873 8 1 0 -5.008865 3.065181 -0.845915 9 8 0 -3.366876 3.586671 0.309849 10 6 0 -4.761928 0.573122 1.296974 11 1 0 -4.454025 -0.477015 1.301774 12 6 0 -5.574360 3.041137 1.258643 13 1 0 -5.949936 4.068719 1.232729 14 6 0 -6.252728 0.742474 1.077606 15 1 0 -6.912411 -0.113289 0.961130 16 6 0 -6.670790 2.014496 1.052435 17 1 0 -7.709814 2.307481 0.926375 18 6 0 -4.394011 1.264348 2.640859 19 1 0 -4.860191 0.710367 3.461822 20 1 0 -3.311211 1.212332 2.780426 21 6 0 -4.878136 2.740905 2.616283 22 1 0 -5.587487 2.935731 3.426653 23 1 0 -4.038251 3.430119 2.740023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430668 0.000000 3 C 2.265139 1.409981 0.000000 4 C 1.562522 2.363087 2.266576 0.000000 5 H 1.097768 2.073000 2.832970 2.210555 0.000000 6 H 3.191914 2.050367 1.093582 3.191898 3.841090 7 H 2.731885 2.073988 1.105581 2.737342 2.890448 8 H 2.211152 3.109864 2.845871 1.097432 2.357231 9 O 2.364245 2.266092 1.410846 1.430215 3.100442 10 C 1.544023 2.464491 3.545742 2.539241 2.184280 11 H 2.180967 2.792016 4.100449 3.498238 2.494200 12 C 2.537207 3.452415 3.540699 1.542910 3.302667 13 H 3.496433 4.308417 4.092605 2.179379 4.186816 14 C 2.451506 3.736866 4.571406 2.843604 2.753997 15 H 3.297768 4.573811 5.518412 3.850925 3.335367 16 C 2.843795 4.118921 4.567604 2.445069 3.274948 17 H 3.855107 5.163750 5.516479 3.294041 4.142432 18 C 2.514510 2.873070 3.714230 2.962285 3.480959 19 H 3.463696 3.874117 4.795379 3.959288 4.317331 20 H 2.738733 2.515666 3.369357 3.344415 3.730678 21 C 2.955604 3.425601 3.708696 2.516232 3.971619 22 H 3.954561 4.500157 4.788644 3.464147 4.915265 23 H 3.333459 3.397681 3.358020 2.738944 4.403505 6 7 8 9 10 6 H 0.000000 7 H 1.803280 0.000000 8 H 3.852040 2.912196 0.000000 9 O 2.051702 2.075471 2.074577 0.000000 10 C 4.260545 4.206313 3.295953 3.464400 0.000000 11 H 4.742390 4.679773 4.179421 4.321962 1.094356 12 C 4.251890 4.208185 2.179340 2.463900 2.598580 13 H 4.727961 4.683384 2.492682 2.785009 3.692519 14 C 5.412756 5.102685 3.262222 4.123961 1.516340 15 H 6.380030 5.967563 4.122082 5.165723 2.282220 16 C 5.408157 5.100698 2.733069 3.733500 2.404395 17 H 6.375277 5.970541 3.318169 4.569195 3.440259 18 C 4.105007 4.656873 3.972232 3.446998 1.555372 19 H 5.135092 5.733247 4.911603 4.520846 2.171419 20 H 3.512301 4.379795 4.411964 3.427001 2.171128 21 C 4.097017 4.655314 3.479807 2.884245 2.540348 22 H 5.124603 5.731396 4.313513 3.881921 3.286184 23 H 3.496679 4.374765 3.732857 2.526064 3.281544 11 12 13 14 15 11 H 0.000000 12 C 3.692480 0.000000 13 H 4.786044 1.094373 0.000000 14 C 2.184659 2.403500 3.343599 0.000000 15 H 2.508385 3.439375 4.299920 1.086774 0.000000 16 C 3.344225 1.516138 2.184484 1.339197 2.143405 17 H 4.300524 2.282283 2.508582 2.143646 2.548958 18 C 2.197520 2.541796 3.502603 2.484138 3.325915 19 H 2.498130 3.285807 4.175516 2.761281 3.338184 20 H 2.519192 3.283626 4.185354 3.431163 4.246851 21 C 3.501830 1.555010 2.196831 2.872413 3.876110 22 H 4.176923 2.170611 2.495663 3.281912 4.138931 23 H 4.184152 2.169199 2.516801 3.858882 4.897039 16 17 18 19 20 16 C 0.000000 17 H 1.086877 0.000000 18 C 2.875680 3.875840 0.000000 19 H 3.283925 4.135168 1.094623 0.000000 20 H 3.862148 4.897404 1.092995 1.765109 0.000000 21 C 2.487348 3.325966 1.554092 2.199624 2.195161 22 H 2.767514 3.339216 2.198950 2.341462 2.927311 23 H 3.432522 4.246176 2.197035 2.931490 2.334266 21 22 23 21 C 0.000000 22 H 1.094457 0.000000 23 H 1.093496 1.765223 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476594 -0.774565 -0.724972 2 8 0 1.639067 -1.133067 0.027986 3 6 0 2.482411 -0.003693 -0.008512 4 6 0 0.478170 0.787896 -0.711205 5 1 0 0.569756 -1.162451 -1.747694 6 1 0 3.133603 -0.009975 0.870026 7 1 0 3.089199 -0.003629 -0.932696 8 1 0 0.556733 1.194657 -1.727437 9 8 0 1.647873 1.132994 0.035935 10 6 0 -0.818072 -1.298199 -0.066448 11 1 0 -0.849724 -2.391389 -0.105797 12 6 0 -0.809392 1.300147 -0.032711 13 1 0 -0.833969 2.394205 -0.042061 14 6 0 -1.970392 -0.654433 -0.812779 15 1 0 -2.734837 -1.250352 -1.304288 16 6 0 -1.963102 0.684684 -0.800064 17 1 0 -2.727951 1.298349 -1.268811 18 6 0 -0.859897 -0.795470 1.404844 19 1 0 -1.759077 -1.191277 1.887557 20 1 0 0.005251 -1.195335 1.939881 21 6 0 -0.852351 0.758482 1.424275 22 1 0 -1.746447 1.149934 1.919446 23 1 0 0.018129 1.138750 1.965935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0480200 1.1563441 1.0539544 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 675.4171780727 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= 6.91D-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= 0.999999 0.000623 -0.000061 -0.000903 Ang= 0.13 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) = -500.588055404 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171207 0.000087446 -0.000332958 2 8 0.000083801 -0.000075757 0.000208615 3 6 -0.000182349 -0.000007524 0.000152249 4 6 0.000254506 -0.000002550 -0.000009113 5 1 -0.000334194 -0.000175312 0.000055255 6 1 -0.000220104 -0.000005034 0.000016194 7 1 -0.000160976 0.000088003 -0.000096779 8 1 0.000087645 0.000015738 -0.000302895 9 8 0.000495313 -0.000033061 0.000010803 10 6 0.000111429 0.000131241 0.000515182 11 1 0.000025815 0.000108866 0.000026209 12 6 -0.000340279 0.000073707 -0.000003598 13 1 0.000049973 -0.000055790 0.000023518 14 6 0.000156660 0.000145552 -0.001653617 15 1 -0.000009900 -0.000087885 0.000467121 16 6 -0.000190427 -0.000240599 0.000970583 17 1 0.000061109 0.000023894 -0.000076972 18 6 -0.000077751 0.000325000 -0.000060589 19 1 -0.000060387 0.000079766 0.000034084 20 1 0.000109346 -0.000095512 -0.000033324 21 6 0.000016864 -0.000111773 -0.000088368 22 1 -0.000027673 0.000009021 0.000150788 23 1 -0.000019629 -0.000197436 0.000027613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653617 RMS 0.000285651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415503 RMS 0.000103501 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -8.20D-05 DEPred=-1.14D-04 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.6967D+00 4.0811D-01 Trust test= 7.21D-01 RLast= 1.36D-01 DXMaxT set to 1.01D+00 ITU= 1 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00217 0.00359 0.00541 0.00994 0.01260 Eigenvalues --- 0.01992 0.02445 0.02754 0.02986 0.03638 Eigenvalues --- 0.04272 0.04328 0.04478 0.04924 0.04990 Eigenvalues --- 0.05103 0.05224 0.05571 0.06430 0.06683 Eigenvalues --- 0.06987 0.07612 0.07867 0.08350 0.08452 Eigenvalues --- 0.08732 0.09639 0.09705 0.10144 0.10678 Eigenvalues --- 0.11855 0.12013 0.12128 0.14657 0.15882 Eigenvalues --- 0.16145 0.19054 0.19303 0.23483 0.24236 Eigenvalues --- 0.25429 0.25916 0.26272 0.27689 0.28002 Eigenvalues --- 0.28651 0.29186 0.30108 0.31527 0.31556 Eigenvalues --- 0.31722 0.31900 0.36988 0.37170 0.37214 Eigenvalues --- 0.37217 0.37232 0.37254 0.37350 0.37421 Eigenvalues --- 0.38178 0.39221 0.55082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.13410303D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.66228 0.18707 0.06276 0.04435 0.04353 Iteration 1 RMS(Cart)= 0.00324297 RMS(Int)= 0.00002964 Iteration 2 RMS(Cart)= 0.00001240 RMS(Int)= 0.00002787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70357 -0.00004 -0.00076 0.00043 -0.00031 2.70326 R2 2.95274 -0.00002 0.00088 -0.00049 0.00044 2.95318 R3 2.07448 0.00009 0.00016 0.00017 0.00033 2.07481 R4 2.91778 -0.00011 -0.00152 0.00047 -0.00104 2.91674 R5 2.66448 -0.00001 0.00051 -0.00028 0.00020 2.66468 R6 2.06657 -0.00018 -0.00038 -0.00020 -0.00057 2.06600 R7 2.08924 0.00007 0.00000 0.00023 0.00024 2.08948 R8 2.66611 -0.00039 -0.00093 -0.00009 -0.00105 2.66506 R9 2.07385 0.00023 0.00021 0.00043 0.00064 2.07449 R10 2.70271 0.00009 0.00074 -0.00028 0.00046 2.70318 R11 2.91568 0.00042 0.00134 0.00030 0.00165 2.91733 R12 2.06803 -0.00010 -0.00004 -0.00016 -0.00020 2.06783 R13 2.86547 0.00000 0.00080 -0.00059 0.00019 2.86566 R14 2.93923 -0.00006 -0.00073 0.00048 -0.00024 2.93899 R15 2.06807 -0.00007 -0.00021 -0.00001 -0.00022 2.06785 R16 2.86508 0.00007 0.00000 0.00040 0.00040 2.86548 R17 2.93854 0.00006 0.00015 0.00013 0.00028 2.93883 R18 2.05371 0.00003 0.00010 -0.00003 0.00006 2.05377 R19 2.53072 -0.00011 -0.00006 0.00015 0.00005 2.53076 R20 2.05390 -0.00004 0.00001 -0.00011 -0.00010 2.05380 R21 2.06854 0.00001 0.00037 -0.00025 0.00011 2.06865 R22 2.06546 0.00011 0.00046 -0.00011 0.00036 2.06582 R23 2.93681 -0.00031 -0.00098 -0.00018 -0.00114 2.93567 R24 2.06822 0.00013 0.00049 -0.00018 0.00031 2.06854 R25 2.06641 -0.00014 -0.00028 -0.00011 -0.00038 2.06603 A1 1.81844 -0.00001 0.00001 0.00014 0.00019 1.81862 A2 1.91009 0.00012 0.00179 0.00069 0.00247 1.91256 A3 1.95182 -0.00010 0.00000 -0.00023 -0.00028 1.95154 A4 1.94062 0.00005 0.00010 -0.00010 0.00000 1.94062 A5 1.91369 0.00005 -0.00047 0.00005 -0.00039 1.91330 A6 1.92695 -0.00011 -0.00134 -0.00051 -0.00185 1.92510 A7 1.84592 -0.00014 -0.00033 -0.00158 -0.00183 1.84409 A8 1.90791 -0.00006 -0.00017 0.00038 0.00020 1.90811 A9 1.92833 0.00006 -0.00010 0.00030 0.00020 1.92852 A10 1.86578 0.00021 0.00016 -0.00045 -0.00028 1.86550 A11 1.92275 0.00013 0.00104 0.00035 0.00138 1.92413 A12 1.90874 -0.00018 -0.00057 0.00016 -0.00042 1.90832 A13 1.92937 -0.00016 -0.00039 -0.00075 -0.00114 1.92823 A14 1.94180 -0.00002 -0.00025 -0.00035 -0.00061 1.94119 A15 1.82008 0.00002 -0.00047 -0.00033 -0.00078 1.81930 A16 1.91243 -0.00013 -0.00019 0.00014 -0.00003 1.91240 A17 1.91321 -0.00003 -0.00072 0.00044 -0.00029 1.91292 A18 1.92186 0.00012 0.00167 0.00007 0.00173 1.92359 A19 1.95268 0.00004 -0.00017 0.00001 -0.00019 1.95248 A20 1.84721 -0.00012 -0.00026 -0.00193 -0.00214 1.84508 A21 1.92590 -0.00004 -0.00081 0.00064 -0.00017 1.92573 A22 1.85804 -0.00005 -0.00114 -0.00075 -0.00188 1.85616 A23 1.89270 0.00006 0.00221 -0.00003 0.00218 1.89488 A24 1.96538 -0.00002 0.00007 -0.00027 -0.00020 1.96518 A25 1.93490 -0.00002 -0.00027 -0.00030 -0.00055 1.93435 A26 1.88381 0.00007 0.00000 0.00071 0.00070 1.88451 A27 1.92505 0.00003 -0.00013 0.00032 0.00019 1.92524 A28 1.85217 0.00004 0.00163 0.00061 0.00225 1.85442 A29 1.89593 -0.00004 -0.00104 -0.00087 -0.00192 1.89401 A30 1.96537 0.00003 0.00040 -0.00012 0.00027 1.96564 A31 1.93437 -0.00001 -0.00013 0.00006 -0.00007 1.93431 A32 1.88788 -0.00004 -0.00072 -0.00003 -0.00075 1.88713 A33 2.12274 -0.00011 -0.00053 -0.00035 -0.00071 2.12203 A34 1.99953 0.00002 -0.00073 0.00003 -0.00060 1.99893 A35 2.16088 0.00008 0.00052 0.00033 0.00102 2.16190 A36 1.99859 -0.00004 0.00021 0.00003 0.00030 1.99889 A37 2.12301 -0.00001 -0.00069 -0.00008 -0.00068 2.12233 A38 2.16115 0.00006 0.00039 -0.00002 0.00046 2.16161 A39 1.89902 0.00005 -0.00149 0.00088 -0.00062 1.89840 A40 1.90024 -0.00009 0.00087 -0.00089 -0.00003 1.90021 A41 1.91228 0.00004 0.00065 0.00008 0.00076 1.91305 A42 1.87764 0.00002 -0.00028 0.00015 -0.00014 1.87751 A43 1.93910 -0.00010 -0.00084 -0.00003 -0.00089 1.93821 A44 1.93462 0.00008 0.00104 -0.00018 0.00088 1.93549 A45 1.91423 0.00002 -0.00060 0.00000 -0.00056 1.91367 A46 1.89853 0.00004 0.00214 -0.00058 0.00156 1.90009 A47 1.89758 0.00007 -0.00062 0.00079 0.00017 1.89774 A48 1.93834 -0.00003 0.00008 0.00030 0.00039 1.93873 A49 1.93669 -0.00010 -0.00066 -0.00066 -0.00131 1.93538 A50 1.87740 0.00001 -0.00034 0.00017 -0.00018 1.87723 D1 -0.37581 0.00000 -0.00041 0.00004 -0.00037 -0.37618 D2 1.70089 0.00012 0.00059 0.00033 0.00093 1.70182 D3 -2.44142 0.00000 0.00013 0.00001 0.00012 -2.44129 D4 2.07083 -0.00001 -0.00115 -0.00373 -0.00487 2.06596 D5 0.00983 0.00003 0.00010 -0.00388 -0.00378 0.00606 D6 -2.08301 0.00004 0.00066 -0.00378 -0.00310 -2.08612 D7 0.01504 -0.00017 -0.00332 -0.00457 -0.00789 0.00715 D8 -2.04595 -0.00013 -0.00207 -0.00472 -0.00679 -2.05275 D9 2.14438 -0.00012 -0.00151 -0.00462 -0.00612 2.13827 D10 -2.12081 -0.00010 -0.00138 -0.00390 -0.00528 -2.12609 D11 2.10139 -0.00006 -0.00013 -0.00405 -0.00419 2.09719 D12 0.00854 -0.00006 0.00043 -0.00395 -0.00352 0.00502 D13 -1.17298 0.00001 -0.00001 0.00259 0.00262 -1.17036 D14 2.97246 0.00009 0.00110 0.00302 0.00414 2.97660 D15 0.94941 0.00000 0.00060 0.00260 0.00322 0.95264 D16 3.10223 0.00005 0.00027 0.00253 0.00279 3.10502 D17 0.96448 0.00012 0.00137 0.00295 0.00431 0.96879 D18 -1.05856 0.00003 0.00087 0.00253 0.00339 -1.05517 D19 0.95827 0.00002 0.00132 0.00295 0.00428 0.96255 D20 -1.17948 0.00009 0.00243 0.00338 0.00580 -1.17368 D21 3.08066 0.00001 0.00193 0.00296 0.00489 3.08555 D22 2.69267 -0.00002 0.00031 0.00437 0.00469 2.69735 D23 -1.47183 0.00015 0.00142 0.00524 0.00667 -1.46516 D24 0.62841 0.00012 0.00099 0.00423 0.00523 0.63364 D25 -0.62168 -0.00009 -0.00087 -0.00698 -0.00786 -0.62954 D26 -2.68540 -0.00003 -0.00045 -0.00727 -0.00772 -2.69312 D27 1.47789 0.00003 -0.00112 -0.00732 -0.00844 1.46945 D28 0.35964 0.00000 0.00046 0.00624 0.00670 0.36634 D29 -1.72085 0.00004 0.00137 0.00661 0.00798 -1.71287 D30 2.42515 -0.00012 -0.00013 0.00621 0.00611 2.43126 D31 -3.11360 -0.00003 -0.00058 0.00261 0.00204 -3.11156 D32 -0.98002 0.00004 0.00085 0.00303 0.00387 -0.97615 D33 1.04631 0.00000 0.00034 0.00289 0.00323 1.04953 D34 -0.97237 -0.00007 0.00008 0.00231 0.00240 -0.96997 D35 1.16122 0.00000 0.00150 0.00273 0.00423 1.16545 D36 -3.09565 -0.00004 0.00099 0.00259 0.00359 -3.09206 D37 1.15987 0.00000 0.00021 0.00293 0.00312 1.16299 D38 -2.98973 0.00008 0.00164 0.00335 0.00495 -2.98478 D39 -0.96341 0.00003 0.00113 0.00321 0.00431 -0.95910 D40 2.13160 0.00008 0.01111 -0.00113 0.01000 2.14160 D41 -1.01878 -0.00030 -0.00765 -0.00007 -0.00772 -1.02650 D42 0.01893 0.00017 0.01282 -0.00126 0.01158 0.03051 D43 -3.13144 -0.00021 -0.00594 -0.00020 -0.00614 -3.13758 D44 -2.12258 0.00016 0.01310 -0.00120 0.01192 -2.11066 D45 1.01024 -0.00022 -0.00566 -0.00015 -0.00580 1.00443 D46 -3.10881 -0.00002 -0.00566 0.00163 -0.00402 -3.11284 D47 -1.06715 -0.00002 -0.00636 0.00180 -0.00455 -1.07170 D48 1.05124 0.00005 -0.00411 0.00107 -0.00302 1.04822 D49 -0.99195 -0.00004 -0.00539 0.00221 -0.00317 -0.99512 D50 1.04971 -0.00004 -0.00609 0.00239 -0.00369 1.04602 D51 -3.11508 0.00003 -0.00384 0.00166 -0.00216 -3.11725 D52 1.16811 -0.00003 -0.00546 0.00216 -0.00330 1.16480 D53 -3.07342 -0.00003 -0.00616 0.00233 -0.00383 -3.07725 D54 -0.95503 0.00004 -0.00391 0.00160 -0.00230 -0.95733 D55 1.03425 -0.00018 -0.00701 -0.00021 -0.00721 1.02704 D56 -2.13794 -0.00004 -0.00182 -0.00252 -0.00434 -2.14228 D57 -3.14120 -0.00011 -0.00586 0.00052 -0.00534 3.13664 D58 -0.03021 0.00003 -0.00067 -0.00180 -0.00247 -0.03268 D59 -0.99750 -0.00014 -0.00628 0.00050 -0.00577 -1.00327 D60 2.11349 0.00000 -0.00109 -0.00181 -0.00291 2.11059 D61 -1.05386 0.00000 -0.00402 0.00077 -0.00327 -1.05712 D62 3.10623 0.00000 -0.00513 0.00076 -0.00438 3.10186 D63 1.06661 -0.00006 -0.00555 0.00044 -0.00512 1.06149 D64 3.11176 0.00000 -0.00310 0.00089 -0.00221 3.10954 D65 0.98866 0.00000 -0.00422 0.00089 -0.00333 0.98534 D66 -1.05096 -0.00006 -0.00464 0.00057 -0.00407 -1.05503 D67 0.94931 0.00001 -0.00302 0.00102 -0.00200 0.94730 D68 -1.17379 0.00001 -0.00414 0.00101 -0.00312 -1.17690 D69 3.06977 -0.00006 -0.00456 0.00070 -0.00386 3.06591 D70 -0.00767 0.00027 0.00941 -0.00077 0.00864 0.00098 D71 -3.11790 0.00012 0.00413 0.00161 0.00573 -3.11218 D72 3.12493 -0.00013 -0.00989 0.00031 -0.00955 3.11538 D73 0.01469 -0.00027 -0.01517 0.00269 -0.01247 0.00222 D74 0.00266 0.00002 0.00623 -0.00206 0.00417 0.00683 D75 2.10170 0.00006 0.00859 -0.00260 0.00600 2.10770 D76 -2.09414 -0.00002 0.00778 -0.00262 0.00516 -2.08898 D77 -2.09620 -0.00001 0.00818 -0.00318 0.00500 -2.09120 D78 0.00284 0.00004 0.01055 -0.00372 0.00683 0.00967 D79 2.09018 -0.00004 0.00974 -0.00374 0.00600 2.09618 D80 2.10020 -0.00002 0.00841 -0.00324 0.00518 2.10539 D81 -2.08394 0.00003 0.01078 -0.00377 0.00701 -2.07693 D82 0.00340 -0.00005 0.00997 -0.00379 0.00617 0.00958 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.014518 0.001800 NO RMS Displacement 0.003245 0.001200 NO Predicted change in Energy=-1.669683D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.060582 1.333151 0.148894 2 8 0 -2.649871 1.436281 0.362442 3 6 0 -2.297030 2.738411 -0.047816 4 6 0 -4.553755 2.815822 0.122900 5 1 0 -4.252059 0.834361 -0.810284 6 1 0 -1.390916 3.050477 0.478331 7 1 0 -2.134448 2.769166 -1.141072 8 1 0 -5.002310 3.068456 -0.846674 9 8 0 -3.363861 3.585834 0.316410 10 6 0 -4.760397 0.574129 1.296262 11 1 0 -4.451289 -0.475537 1.301975 12 6 0 -5.575394 3.041004 1.258157 13 1 0 -5.951831 4.068142 1.232106 14 6 0 -6.250823 0.741425 1.072130 15 1 0 -6.909964 -0.115916 0.964202 16 6 0 -6.670970 2.012895 1.053180 17 1 0 -7.710478 2.305223 0.930082 18 6 0 -4.396796 1.265048 2.641331 19 1 0 -4.867595 0.711665 3.460139 20 1 0 -3.314538 1.210671 2.785596 21 6 0 -4.878904 2.741619 2.616021 22 1 0 -5.586308 2.938795 3.427747 23 1 0 -4.037223 3.428648 2.737904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430505 0.000000 3 C 2.263529 1.410089 0.000000 4 C 1.562756 2.363321 2.264496 0.000000 5 H 1.097942 2.074753 2.833532 2.210891 0.000000 6 H 3.191371 2.050372 1.093279 3.191386 3.841593 7 H 2.726929 2.074318 1.105706 2.729990 2.887415 8 H 2.211174 3.108042 2.840008 1.097770 2.356985 9 O 2.363908 2.265497 1.410288 1.430459 3.103053 10 C 1.543473 2.463665 3.543845 2.538635 2.182582 11 H 2.180276 2.789781 4.097832 3.497679 2.493424 12 C 2.538086 3.454870 3.541864 1.543783 3.301354 13 H 3.497191 4.311143 4.094381 2.180198 4.185442 14 C 2.449420 3.735416 4.568885 2.843273 2.747213 15 H 3.299016 4.573820 5.518200 3.854166 3.334110 16 C 2.844980 4.120539 4.568360 2.448002 3.273007 17 H 3.857061 5.165948 5.518093 3.298053 4.141615 18 C 2.515934 2.876527 3.716360 2.961762 3.481392 19 H 3.464370 3.878028 4.798047 3.957668 4.316301 20 H 2.742951 2.522768 3.376024 3.346957 3.735092 21 C 2.956374 3.427989 3.709732 2.515329 3.971163 22 H 3.956869 4.502922 4.789472 3.464579 4.916276 23 H 3.330860 3.396630 3.356328 2.735071 4.400696 6 7 8 9 10 6 H 0.000000 7 H 1.804007 0.000000 8 H 3.846834 2.898427 0.000000 9 O 2.050691 2.074284 2.074840 0.000000 10 C 4.260835 4.201713 3.297327 3.461328 0.000000 11 H 4.740996 4.675930 4.180933 4.318399 1.094248 12 C 4.256534 4.203607 2.181627 2.464673 2.598297 13 H 4.733473 4.678859 2.494452 2.787241 3.692122 14 C 5.413226 5.094559 3.264302 4.122660 1.516441 15 H 6.381380 5.963341 4.130211 5.166956 2.281900 16 C 5.411654 5.095755 2.740088 3.735497 2.404044 17 H 6.379368 5.966324 3.327696 4.572706 3.440023 18 C 4.111161 4.656948 3.973048 3.443583 1.555245 19 H 5.142812 5.733633 4.911339 4.517200 2.170892 20 H 3.522596 4.386370 4.415125 3.426473 2.171131 21 C 4.102581 4.652799 3.480274 2.880324 2.540437 22 H 5.129604 5.728718 4.316080 3.877931 3.288922 23 H 3.500232 4.370575 3.729656 2.518285 3.278657 11 12 13 14 15 11 H 0.000000 12 C 3.692099 0.000000 13 H 4.785555 1.094257 0.000000 14 C 2.184524 2.403929 3.343955 0.000000 15 H 2.507689 3.440004 4.300713 1.086807 0.000000 16 C 3.343826 1.516347 2.184770 1.339223 2.144031 17 H 4.300378 2.282014 2.508374 2.143884 2.550275 18 C 2.196925 2.540922 3.501627 2.484751 3.322023 19 H 2.498085 3.282609 4.172007 2.759853 3.329544 20 H 2.517266 3.285523 4.187337 3.431898 4.243159 21 C 3.501380 1.555160 2.196829 2.875158 3.875463 22 H 4.179095 2.172023 2.495972 3.289217 4.141543 23 H 4.180431 2.169307 2.518354 3.859533 4.895161 16 17 18 19 20 16 C 0.000000 17 H 1.086824 0.000000 18 C 2.872867 3.871799 0.000000 19 H 3.277012 4.125845 1.094683 0.000000 20 H 3.861407 4.895433 1.093184 1.765220 0.000000 21 C 2.486968 3.324251 1.553490 2.198494 2.195404 22 H 2.769901 3.339438 2.198822 2.340450 2.925698 23 H 3.432095 4.245363 2.195401 2.931406 2.333232 21 22 23 21 C 0.000000 22 H 1.094623 0.000000 23 H 1.093294 1.765078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477838 -0.778424 -0.720384 2 8 0 1.640443 -1.133173 0.033835 3 6 0 2.482302 -0.002832 -0.010352 4 6 0 0.479158 0.784320 -0.714443 5 1 0 0.567650 -1.171469 -1.741622 6 1 0 3.137651 -0.005341 0.864731 7 1 0 3.083308 -0.003756 -0.938457 8 1 0 0.562311 1.185494 -1.732896 9 8 0 1.646674 1.132315 0.035237 10 6 0 -0.815957 -1.298215 -0.058402 11 1 0 -0.846325 -2.391596 -0.089614 12 6 0 -0.811083 1.300024 -0.041692 13 1 0 -0.836972 2.393847 -0.058327 14 6 0 -1.967044 -0.661572 -0.812907 15 1 0 -2.734849 -1.262702 -1.292768 16 6 0 -1.964888 0.677618 -0.803699 17 1 0 -2.731960 1.287500 -1.273626 18 6 0 -0.861955 -0.785357 1.409129 19 1 0 -1.763776 -1.176499 1.890854 20 1 0 0.000434 -1.183673 1.950129 21 6 0 -0.853053 0.768075 1.419058 22 1 0 -1.745413 1.163761 1.914361 23 1 0 0.019097 1.149475 1.956814 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484417 1.1562843 1.0539841 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 675.4389855148 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= 6.90D-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= 0.999996 0.002924 0.000188 -0.000242 Ang= 0.34 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) = -500.588072496 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021834 -0.000006238 -0.000045756 2 8 0.000078832 0.000035789 -0.000117639 3 6 0.000008317 -0.000019149 0.000081236 4 6 -0.000062207 0.000010826 0.000054359 5 1 -0.000026779 -0.000047321 0.000057886 6 1 -0.000030613 -0.000006255 0.000012597 7 1 0.000011899 0.000000291 -0.000006824 8 1 0.000036990 0.000020388 -0.000044236 9 8 0.000034031 0.000023842 -0.000043939 10 6 -0.000100377 -0.000025555 0.000105644 11 1 0.000036391 0.000018298 -0.000011883 12 6 -0.000014934 -0.000017236 -0.000023083 13 1 0.000012148 -0.000008043 -0.000009542 14 6 0.000024745 0.000138170 -0.000163305 15 1 -0.000020315 0.000009897 0.000054510 16 6 0.000020388 -0.000115180 0.000200072 17 1 0.000017620 0.000002728 -0.000063757 18 6 -0.000055012 0.000052047 0.000011804 19 1 0.000013961 0.000006216 0.000003988 20 1 0.000024783 -0.000019990 -0.000058991 21 6 0.000032908 -0.000003562 -0.000004754 22 1 -0.000041430 -0.000033292 0.000000377 23 1 -0.000023182 -0.000016672 0.000011234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200072 RMS 0.000054032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115975 RMS 0.000020731 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.71D-05 DEPred=-1.67D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 1.6967D+00 1.5139D-01 Trust test= 1.02D+00 RLast= 5.05D-02 DXMaxT set to 1.01D+00 ITU= 1 1 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00236 0.00370 0.00534 0.01017 0.01206 Eigenvalues --- 0.01988 0.02374 0.02765 0.03008 0.03596 Eigenvalues --- 0.04292 0.04346 0.04476 0.04928 0.05004 Eigenvalues --- 0.05109 0.05195 0.05576 0.06377 0.06636 Eigenvalues --- 0.07016 0.07623 0.07865 0.08354 0.08459 Eigenvalues --- 0.08735 0.09666 0.09707 0.10143 0.10684 Eigenvalues --- 0.11882 0.11987 0.12121 0.14693 0.15858 Eigenvalues --- 0.16169 0.19112 0.19329 0.23353 0.24253 Eigenvalues --- 0.25451 0.25926 0.26305 0.27722 0.28000 Eigenvalues --- 0.28688 0.29159 0.30015 0.31494 0.31575 Eigenvalues --- 0.31699 0.31800 0.36983 0.37177 0.37214 Eigenvalues --- 0.37218 0.37232 0.37246 0.37329 0.37383 Eigenvalues --- 0.38166 0.39487 0.55159 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.83564027D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.76755 0.11756 0.06055 0.02941 0.02493 Iteration 1 RMS(Cart)= 0.00352215 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70326 0.00006 -0.00006 0.00019 0.00013 2.70339 R2 2.95318 0.00002 0.00028 -0.00063 -0.00034 2.95284 R3 2.07481 -0.00002 -0.00001 -0.00008 -0.00009 2.07472 R4 2.91674 0.00004 -0.00016 0.00070 0.00055 2.91729 R5 2.66468 -0.00004 0.00005 -0.00012 -0.00007 2.66461 R6 2.06600 -0.00002 -0.00007 0.00018 0.00012 2.06611 R7 2.08948 0.00001 -0.00007 0.00000 -0.00007 2.08941 R8 2.66506 0.00000 -0.00008 0.00015 0.00007 2.66513 R9 2.07449 0.00003 -0.00010 0.00022 0.00012 2.07460 R10 2.70318 0.00004 0.00035 -0.00034 0.00002 2.70319 R11 2.91733 0.00003 -0.00008 0.00048 0.00040 2.91773 R12 2.06783 -0.00001 0.00005 -0.00010 -0.00006 2.06777 R13 2.86566 -0.00002 0.00017 -0.00052 -0.00035 2.86531 R14 2.93899 -0.00004 -0.00025 0.00020 -0.00004 2.93895 R15 2.06785 -0.00001 -0.00002 -0.00002 -0.00004 2.06781 R16 2.86548 -0.00002 0.00003 -0.00007 -0.00004 2.86544 R17 2.93883 -0.00001 -0.00007 -0.00020 -0.00027 2.93855 R18 2.05377 0.00000 0.00002 -0.00003 0.00000 2.05376 R19 2.53076 -0.00012 -0.00021 -0.00010 -0.00031 2.53045 R20 2.05380 -0.00001 0.00003 -0.00008 -0.00005 2.05375 R21 2.06865 -0.00001 0.00014 -0.00019 -0.00005 2.06860 R22 2.06582 0.00002 0.00003 0.00001 0.00003 2.06585 R23 2.93567 -0.00005 -0.00015 -0.00015 -0.00029 2.93538 R24 2.06854 0.00002 0.00017 -0.00013 0.00004 2.06858 R25 2.06603 -0.00003 0.00000 -0.00005 -0.00005 2.06598 A1 1.81862 -0.00002 -0.00006 0.00090 0.00084 1.81946 A2 1.91256 0.00000 0.00010 -0.00027 -0.00016 1.91240 A3 1.95154 0.00004 -0.00023 0.00030 0.00007 1.95161 A4 1.94062 0.00003 0.00004 0.00035 0.00039 1.94100 A5 1.91330 -0.00002 -0.00004 -0.00028 -0.00031 1.91299 A6 1.92510 -0.00003 0.00017 -0.00090 -0.00073 1.92437 A7 1.84409 0.00002 0.00006 0.00231 0.00236 1.84645 A8 1.90811 0.00000 -0.00037 0.00002 -0.00035 1.90776 A9 1.92852 -0.00001 0.00002 -0.00038 -0.00036 1.92817 A10 1.86550 0.00001 0.00029 0.00139 0.00167 1.86717 A11 1.92413 0.00001 0.00017 -0.00028 -0.00011 1.92402 A12 1.90832 -0.00001 -0.00001 -0.00029 -0.00029 1.90803 A13 1.92823 0.00000 -0.00010 -0.00042 -0.00051 1.92772 A14 1.94119 0.00000 0.00013 0.00002 0.00015 1.94134 A15 1.81930 0.00000 0.00008 0.00022 0.00030 1.81960 A16 1.91240 -0.00002 -0.00015 0.00026 0.00011 1.91251 A17 1.91292 -0.00002 -0.00041 -0.00009 -0.00049 1.91243 A18 1.92359 0.00002 0.00010 -0.00001 0.00008 1.92368 A19 1.95248 0.00002 0.00026 -0.00040 -0.00014 1.95234 A20 1.84508 0.00001 0.00033 0.00170 0.00203 1.84710 A21 1.92573 -0.00002 -0.00051 0.00003 -0.00047 1.92526 A22 1.85616 0.00000 0.00021 -0.00065 -0.00044 1.85572 A23 1.89488 0.00002 0.00011 -0.00039 -0.00028 1.89460 A24 1.96518 0.00003 0.00022 0.00009 0.00031 1.96548 A25 1.93435 0.00000 0.00013 -0.00013 0.00000 1.93434 A26 1.88451 -0.00001 -0.00016 0.00104 0.00088 1.88539 A27 1.92524 -0.00001 -0.00031 -0.00003 -0.00034 1.92490 A28 1.85442 0.00001 -0.00007 0.00088 0.00081 1.85523 A29 1.89401 0.00002 0.00050 -0.00035 0.00014 1.89415 A30 1.96564 0.00001 0.00026 -0.00011 0.00015 1.96578 A31 1.93431 0.00000 -0.00005 0.00010 0.00005 1.93436 A32 1.88713 -0.00003 -0.00032 -0.00047 -0.00079 1.88634 A33 2.12203 0.00001 0.00012 -0.00008 0.00007 2.12210 A34 1.99893 0.00001 -0.00012 0.00006 -0.00004 1.99889 A35 2.16190 -0.00002 -0.00013 -0.00003 -0.00013 2.16176 A36 1.99889 0.00002 0.00003 -0.00005 0.00000 1.99889 A37 2.12233 -0.00001 -0.00001 0.00009 0.00011 2.12244 A38 2.16161 -0.00001 -0.00011 0.00007 -0.00001 2.16160 A39 1.89840 0.00000 -0.00016 0.00082 0.00067 1.89907 A40 1.90021 -0.00003 -0.00004 -0.00115 -0.00119 1.89902 A41 1.91305 0.00001 -0.00002 0.00016 0.00015 1.91319 A42 1.87751 0.00001 0.00021 0.00001 0.00022 1.87772 A43 1.93821 -0.00001 -0.00041 0.00028 -0.00013 1.93809 A44 1.93549 0.00002 0.00041 -0.00014 0.00027 1.93576 A45 1.91367 -0.00001 0.00000 -0.00021 -0.00020 1.91347 A46 1.90009 0.00001 0.00006 -0.00049 -0.00043 1.89966 A47 1.89774 0.00000 0.00018 0.00045 0.00063 1.89837 A48 1.93873 -0.00001 -0.00039 0.00008 -0.00031 1.93842 A49 1.93538 0.00000 0.00002 -0.00008 -0.00006 1.93532 A50 1.87723 0.00001 0.00014 0.00024 0.00039 1.87762 D1 -0.37618 0.00002 -0.00112 0.00881 0.00769 -0.36849 D2 1.70182 0.00005 -0.00105 0.00958 0.00852 1.71034 D3 -2.44129 0.00003 -0.00092 0.00845 0.00753 -2.43377 D4 2.06596 -0.00003 0.00174 -0.00488 -0.00315 2.06281 D5 0.00606 -0.00001 0.00211 -0.00491 -0.00281 0.00325 D6 -2.08612 -0.00002 0.00184 -0.00470 -0.00286 -2.08898 D7 0.00715 -0.00004 0.00163 -0.00525 -0.00362 0.00353 D8 -2.05275 -0.00001 0.00200 -0.00528 -0.00329 -2.05603 D9 2.13827 -0.00003 0.00173 -0.00507 -0.00334 2.13492 D10 -2.12609 -0.00001 0.00141 -0.00416 -0.00275 -2.12884 D11 2.09719 0.00002 0.00178 -0.00420 -0.00241 2.09478 D12 0.00502 0.00000 0.00151 -0.00398 -0.00247 0.00255 D13 -1.17036 0.00000 -0.00108 0.00375 0.00267 -1.16769 D14 2.97660 -0.00002 -0.00118 0.00403 0.00285 2.97945 D15 0.95264 -0.00001 -0.00116 0.00336 0.00220 0.95483 D16 3.10502 0.00001 -0.00084 0.00264 0.00179 3.10681 D17 0.96879 -0.00001 -0.00095 0.00292 0.00197 0.97077 D18 -1.05517 0.00000 -0.00093 0.00224 0.00132 -1.05385 D19 0.96255 0.00000 -0.00098 0.00298 0.00200 0.96454 D20 -1.17368 -0.00001 -0.00109 0.00326 0.00217 -1.17150 D21 3.08555 -0.00001 -0.00107 0.00258 0.00152 3.08706 D22 2.69735 -0.00003 -0.00026 -0.00979 -0.01005 2.68730 D23 -1.46516 -0.00002 -0.00028 -0.01037 -0.01065 -1.47581 D24 0.63364 -0.00002 -0.00021 -0.01024 -0.01045 0.62319 D25 -0.62954 0.00002 0.00168 0.00681 0.00849 -0.62105 D26 -2.69312 0.00002 0.00197 0.00616 0.00812 -2.68499 D27 1.46945 0.00001 0.00182 0.00696 0.00878 1.47823 D28 0.36634 -0.00001 -0.00227 -0.00089 -0.00316 0.36317 D29 -1.71287 0.00000 -0.00227 -0.00099 -0.00326 -1.71613 D30 2.43126 -0.00002 -0.00228 -0.00064 -0.00293 2.42834 D31 -3.11156 0.00000 -0.00112 0.00267 0.00155 -3.11001 D32 -0.97615 0.00001 -0.00102 0.00306 0.00204 -0.97411 D33 1.04953 -0.00001 -0.00118 0.00279 0.00161 1.05114 D34 -0.96997 0.00000 -0.00099 0.00286 0.00187 -0.96810 D35 1.16545 0.00001 -0.00089 0.00325 0.00236 1.16780 D36 -3.09206 -0.00001 -0.00105 0.00298 0.00193 -3.09013 D37 1.16299 0.00001 -0.00126 0.00247 0.00120 1.16419 D38 -2.98478 0.00001 -0.00116 0.00286 0.00169 -2.98310 D39 -0.95910 0.00000 -0.00132 0.00259 0.00126 -0.95784 D40 2.14160 0.00001 0.00122 0.00177 0.00299 2.14459 D41 -1.02650 -0.00003 -0.00057 -0.00045 -0.00102 -1.02752 D42 0.03051 0.00002 0.00157 0.00211 0.00368 0.03419 D43 -3.13758 -0.00002 -0.00021 -0.00012 -0.00033 -3.13791 D44 -2.11066 0.00002 0.00137 0.00149 0.00286 -2.10779 D45 1.00443 -0.00002 -0.00041 -0.00073 -0.00115 1.00329 D46 -3.11284 0.00001 -0.00098 0.00362 0.00264 -3.11019 D47 -1.07170 0.00000 -0.00085 0.00346 0.00261 -1.06909 D48 1.04822 0.00002 -0.00037 0.00266 0.00229 1.05051 D49 -0.99512 -0.00001 -0.00146 0.00333 0.00187 -0.99325 D50 1.04602 -0.00002 -0.00132 0.00316 0.00184 1.04786 D51 -3.11725 -0.00001 -0.00085 0.00237 0.00152 -3.11573 D52 1.16480 0.00001 -0.00120 0.00405 0.00284 1.16765 D53 -3.07725 0.00001 -0.00107 0.00388 0.00281 -3.07443 D54 -0.95733 0.00002 -0.00060 0.00309 0.00249 -0.95483 D55 1.02704 -0.00001 -0.00043 -0.00058 -0.00101 1.02604 D56 -2.14228 0.00003 -0.00028 0.00372 0.00343 -2.13885 D57 3.13664 -0.00002 -0.00069 -0.00011 -0.00080 3.13584 D58 -0.03268 0.00002 -0.00055 0.00419 0.00364 -0.02904 D59 -1.00327 -0.00002 -0.00081 -0.00039 -0.00120 -1.00447 D60 2.11059 0.00001 -0.00067 0.00391 0.00324 2.11383 D61 -1.05712 0.00000 -0.00023 0.00214 0.00191 -1.05521 D62 3.10186 0.00001 0.00022 0.00247 0.00269 3.10454 D63 1.06149 0.00000 -0.00009 0.00220 0.00211 1.06360 D64 3.10954 0.00000 -0.00013 0.00235 0.00221 3.11176 D65 0.98534 0.00001 0.00031 0.00268 0.00299 0.98832 D66 -1.05503 0.00000 0.00000 0.00241 0.00241 -1.05262 D67 0.94730 0.00000 -0.00021 0.00274 0.00253 0.94983 D68 -1.17690 0.00002 0.00023 0.00307 0.00330 -1.17360 D69 3.06591 0.00000 -0.00007 0.00280 0.00273 3.06864 D70 0.00098 0.00003 0.00105 -0.00036 0.00069 0.00167 D71 -3.11218 -0.00001 0.00091 -0.00477 -0.00387 -3.11604 D72 3.11538 -0.00001 -0.00078 -0.00264 -0.00342 3.11196 D73 0.00222 -0.00005 -0.00093 -0.00705 -0.00798 -0.00575 D74 0.00683 -0.00001 0.00069 -0.00394 -0.00325 0.00359 D75 2.10770 -0.00001 0.00052 -0.00463 -0.00411 2.10359 D76 -2.08898 0.00000 0.00046 -0.00432 -0.00386 -2.09284 D77 -2.09120 -0.00001 0.00116 -0.00525 -0.00409 -2.09529 D78 0.00967 -0.00001 0.00098 -0.00594 -0.00495 0.00472 D79 2.09618 -0.00001 0.00092 -0.00562 -0.00470 2.09148 D80 2.10539 -0.00003 0.00090 -0.00536 -0.00446 2.10093 D81 -2.07693 -0.00003 0.00072 -0.00604 -0.00532 -2.08225 D82 0.00958 -0.00003 0.00066 -0.00573 -0.00507 0.00451 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.020230 0.001800 NO RMS Displacement 0.003522 0.001200 NO Predicted change in Energy=-2.699900D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062908 1.332508 0.146451 2 8 0 -2.651323 1.433129 0.355838 3 6 0 -2.295907 2.737463 -0.044961 4 6 0 -4.554692 2.815470 0.121747 5 1 0 -4.257925 0.833321 -0.811752 6 1 0 -1.393234 3.046365 0.489036 7 1 0 -2.125641 2.773676 -1.136843 8 1 0 -5.003023 3.069532 -0.847628 9 8 0 -3.364272 3.584619 0.315517 10 6 0 -4.760865 0.574376 1.295927 11 1 0 -4.451239 -0.475104 1.301809 12 6 0 -5.576044 3.040866 1.257511 13 1 0 -5.952443 4.067984 1.231001 14 6 0 -6.251379 0.741267 1.073345 15 1 0 -6.911031 -0.116225 0.969849 16 6 0 -6.671749 2.012493 1.054709 17 1 0 -7.710984 2.304678 0.929200 18 6 0 -4.394453 1.266609 2.639533 19 1 0 -4.861185 0.713059 3.460516 20 1 0 -3.311501 1.213910 2.779271 21 6 0 -4.879165 2.742182 2.615164 22 1 0 -5.587593 2.937021 3.426590 23 1 0 -4.038782 3.430564 2.738131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430572 0.000000 3 C 2.265574 1.410052 0.000000 4 C 1.562575 2.363996 2.266272 0.000000 5 H 1.097895 2.074658 2.839584 2.210974 0.000000 6 H 3.190897 2.050136 1.093339 3.191086 3.846565 7 H 2.734376 2.074007 1.105671 2.736071 2.901258 8 H 2.211168 3.107513 2.843065 1.097832 2.357350 9 O 2.364038 2.266898 1.410327 1.430467 3.104672 10 C 1.543762 2.464019 3.543013 2.538446 2.182272 11 H 2.180164 2.788532 4.096319 3.497303 2.493289 12 C 2.538212 3.457140 3.542285 1.543995 3.300384 13 H 3.497059 4.313440 4.094951 2.180125 4.184170 14 C 2.449103 3.735490 4.569591 2.843695 2.745163 15 H 3.299791 4.574125 5.520212 3.855703 3.333873 16 C 2.844885 4.121639 4.569776 2.448902 3.271188 17 H 3.855680 5.166092 5.518999 3.297736 4.137562 18 C 2.515893 2.877758 3.711309 2.960388 3.481055 19 H 3.464677 3.878275 4.792414 3.957455 4.316325 20 H 2.740513 2.521293 3.365848 3.342597 3.733097 21 C 2.957701 3.432412 3.708033 2.515508 3.971579 22 H 3.957074 4.506982 4.788182 3.464628 4.914989 23 H 3.334550 3.404424 3.356129 2.736781 4.404017 6 7 8 9 10 6 H 0.000000 7 H 1.803957 0.000000 8 H 3.849387 2.906975 0.000000 9 O 2.050565 2.073929 2.074542 0.000000 10 C 4.254731 4.207100 3.298374 3.460236 0.000000 11 H 4.734209 4.680812 4.181984 4.316899 1.094217 12 C 4.252820 4.208277 2.181922 2.464742 2.597992 13 H 4.730814 4.682556 2.493793 2.787540 3.691798 14 C 5.408924 5.102678 3.266396 4.122419 1.516255 15 H 6.378027 5.974080 4.134339 5.167581 2.281770 16 C 5.408475 5.103861 2.742420 3.735959 2.403715 17 H 6.376347 5.973654 3.327937 4.572609 3.439714 18 C 4.098717 4.656154 3.972553 3.440275 1.555224 19 H 5.128420 5.732805 4.912554 4.514158 2.171346 20 H 3.504684 4.378936 4.411233 3.419521 2.170246 21 C 4.094467 4.654078 3.480434 2.879753 2.540425 22 H 5.121897 5.730333 4.316042 3.878314 3.287141 23 H 3.493559 4.371158 3.730653 2.519474 3.280117 11 12 13 14 15 11 H 0.000000 12 C 3.691773 0.000000 13 H 4.785214 1.094236 0.000000 14 C 2.184550 2.403778 3.343840 0.000000 15 H 2.507901 3.439791 4.300546 1.086805 0.000000 16 C 3.343630 1.516328 2.184840 1.339057 2.143804 17 H 4.300228 2.282045 2.508545 2.143706 2.549970 18 C 2.196882 2.540497 3.501285 2.485378 3.321632 19 H 2.497960 3.283738 4.173380 2.762611 3.330616 20 H 2.516876 3.283545 4.185385 3.431684 4.242627 21 C 3.501278 1.555015 2.196721 2.874689 3.873761 22 H 4.177151 2.171595 2.496559 3.286291 4.136348 23 H 4.181792 2.169625 2.517905 3.859976 4.894522 16 17 18 19 20 16 C 0.000000 17 H 1.086799 0.000000 18 C 2.872993 3.873267 0.000000 19 H 3.279417 4.130637 1.094655 0.000000 20 H 3.860455 4.895710 1.093201 1.765352 0.000000 21 C 2.486126 3.324617 1.553337 2.198245 2.195476 22 H 2.766942 3.338503 2.198481 2.339834 2.927239 23 H 3.431815 4.245576 2.195205 2.929679 2.333278 21 22 23 21 C 0.000000 22 H 1.094644 0.000000 23 H 1.093268 1.765327 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477381 -0.779660 -0.720515 2 8 0 1.642197 -1.133644 0.030774 3 6 0 2.481905 -0.001515 -0.006932 4 6 0 0.477946 0.782911 -0.717432 5 1 0 0.563855 -1.174905 -1.741141 6 1 0 3.130260 -0.002862 0.873423 7 1 0 3.090412 -0.001870 -0.930093 8 1 0 0.561091 1.182439 -1.736598 9 8 0 1.645330 1.133252 0.031375 10 6 0 -0.814835 -1.298522 -0.054060 11 1 0 -0.843721 -2.392009 -0.081661 12 6 0 -0.812602 1.299455 -0.045427 13 1 0 -0.839332 2.393177 -0.065691 14 6 0 -1.967465 -0.665601 -0.808967 15 1 0 -2.737068 -1.268945 -1.283133 16 6 0 -1.966992 0.673445 -0.803546 17 1 0 -2.733522 1.281016 -1.277277 18 6 0 -0.857726 -0.780996 1.411903 19 1 0 -1.756526 -1.173065 1.898431 20 1 0 0.008061 -1.175430 1.950349 21 6 0 -0.853246 0.772326 1.416952 22 1 0 -1.747342 1.166721 1.910196 23 1 0 0.017415 1.157825 1.954144 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0483229 1.1562865 1.0538861 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 675.4144829264 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= 6.90D-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= 0.999999 0.001336 -0.000300 -0.000403 Ang= 0.16 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) = -500.588071775 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054925 -0.000002785 -0.000097643 2 8 -0.000105417 0.000089204 0.000191681 3 6 -0.000080110 0.000012123 -0.000264966 4 6 0.000028771 -0.000034948 -0.000083210 5 1 -0.000014155 -0.000008818 0.000037575 6 1 -0.000009193 0.000016561 -0.000021916 7 1 0.000039173 -0.000000986 -0.000016143 8 1 0.000011300 -0.000020688 0.000002642 9 8 0.000030892 -0.000077629 0.000274154 10 6 -0.000005057 -0.000009119 0.000050666 11 1 0.000018483 -0.000007206 0.000000719 12 6 0.000033333 0.000027758 -0.000075982 13 1 -0.000013110 -0.000003344 0.000003955 14 6 -0.000024356 -0.000045093 0.000216896 15 1 0.000006140 0.000003454 -0.000125780 16 6 0.000032834 0.000075873 -0.000237326 17 1 -0.000019384 0.000014181 0.000124307 18 6 -0.000023206 -0.000028053 -0.000038760 19 1 0.000024215 -0.000032756 -0.000004536 20 1 0.000016920 0.000000090 0.000014766 21 6 0.000033632 0.000003776 0.000027763 22 1 0.000000801 0.000006658 0.000005086 23 1 -0.000037431 0.000021746 0.000016051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274154 RMS 0.000076701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100593 RMS 0.000027329 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= 7.21D-07 DEPred=-2.70D-06 R=-2.67D-01 Trust test=-2.67D-01 RLast= 3.71D-02 DXMaxT set to 5.04D-01 ITU= -1 1 1 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00214 0.00452 0.00803 0.00985 0.01344 Eigenvalues --- 0.01989 0.02277 0.02761 0.03017 0.03548 Eigenvalues --- 0.04293 0.04316 0.04471 0.04918 0.05004 Eigenvalues --- 0.05115 0.05171 0.05567 0.06266 0.06770 Eigenvalues --- 0.07122 0.07664 0.07847 0.08353 0.08513 Eigenvalues --- 0.08732 0.09616 0.09723 0.10135 0.10701 Eigenvalues --- 0.11877 0.11984 0.12160 0.14655 0.15884 Eigenvalues --- 0.16163 0.19171 0.19377 0.23507 0.24065 Eigenvalues --- 0.25492 0.25947 0.26285 0.27682 0.27962 Eigenvalues --- 0.28676 0.29201 0.29717 0.31422 0.31586 Eigenvalues --- 0.31671 0.31791 0.37006 0.37147 0.37215 Eigenvalues --- 0.37221 0.37227 0.37235 0.37303 0.37373 Eigenvalues --- 0.38153 0.39438 0.55174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.04527615D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.45254 0.66178 -0.07309 -0.02478 -0.01645 Iteration 1 RMS(Cart)= 0.00202503 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70339 -0.00007 -0.00010 0.00016 0.00006 2.70345 R2 2.95284 -0.00003 0.00012 0.00001 0.00012 2.95296 R3 2.07472 -0.00003 0.00007 -0.00011 -0.00004 2.07468 R4 2.91729 0.00001 -0.00029 0.00011 -0.00018 2.91711 R5 2.66461 0.00001 0.00005 -0.00007 -0.00002 2.66460 R6 2.06611 -0.00001 -0.00008 -0.00007 -0.00014 2.06597 R7 2.08941 0.00002 0.00007 0.00003 0.00010 2.08951 R8 2.66513 -0.00004 -0.00010 -0.00011 -0.00021 2.66492 R9 2.07460 -0.00001 0.00000 0.00005 0.00005 2.07466 R10 2.70319 -0.00003 -0.00012 0.00003 -0.00009 2.70310 R11 2.91773 -0.00003 -0.00006 0.00001 -0.00005 2.91768 R12 2.06777 0.00001 0.00000 0.00000 0.00001 2.06778 R13 2.86531 0.00002 0.00015 -0.00001 0.00014 2.86545 R14 2.93895 -0.00003 0.00007 -0.00010 -0.00002 2.93892 R15 2.06781 0.00000 0.00001 -0.00001 0.00000 2.06781 R16 2.86544 -0.00003 0.00003 -0.00015 -0.00012 2.86532 R17 2.93855 0.00005 0.00023 -0.00002 0.00021 2.93876 R18 2.05376 0.00001 0.00000 0.00001 0.00001 2.05378 R19 2.53045 0.00005 0.00023 -0.00011 0.00013 2.53058 R20 2.05375 0.00001 0.00001 0.00000 0.00001 2.05376 R21 2.06860 0.00000 0.00000 -0.00002 -0.00002 2.06857 R22 2.06585 0.00002 0.00000 0.00005 0.00005 2.06590 R23 2.93538 0.00004 0.00014 -0.00001 0.00013 2.93551 R24 2.06858 0.00000 -0.00004 0.00005 0.00001 2.06859 R25 2.06598 -0.00001 -0.00001 -0.00005 -0.00006 2.06592 A1 1.81946 -0.00003 -0.00039 -0.00010 -0.00049 1.81897 A2 1.91240 0.00002 0.00017 0.00009 0.00026 1.91265 A3 1.95161 0.00000 0.00002 0.00023 0.00025 1.95185 A4 1.94100 0.00002 -0.00022 0.00038 0.00016 1.94117 A5 1.91299 0.00002 0.00016 -0.00017 -0.00001 1.91298 A6 1.92437 -0.00003 0.00023 -0.00040 -0.00018 1.92420 A7 1.84645 0.00002 -0.00136 0.00010 -0.00125 1.84519 A8 1.90776 -0.00001 0.00029 -0.00007 0.00022 1.90798 A9 1.92817 0.00005 0.00019 0.00025 0.00043 1.92860 A10 1.86717 -0.00006 -0.00084 -0.00029 -0.00113 1.86603 A11 1.92402 -0.00003 0.00009 0.00001 0.00011 1.92413 A12 1.90803 -0.00004 0.00006 -0.00019 -0.00013 1.90790 A13 1.92772 0.00008 0.00019 0.00027 0.00046 1.92818 A14 1.94134 0.00001 -0.00018 -0.00002 -0.00020 1.94114 A15 1.81960 0.00001 -0.00016 -0.00015 -0.00031 1.81929 A16 1.91251 0.00000 -0.00003 0.00015 0.00011 1.91262 A17 1.91243 0.00001 0.00031 -0.00013 0.00018 1.91260 A18 1.92368 -0.00001 0.00004 0.00024 0.00028 1.92395 A19 1.95234 -0.00002 0.00001 -0.00010 -0.00009 1.95225 A20 1.84710 -0.00002 -0.00130 -0.00027 -0.00158 1.84552 A21 1.92526 0.00000 0.00038 -0.00030 0.00007 1.92533 A22 1.85572 -0.00003 0.00006 -0.00028 -0.00022 1.85550 A23 1.89460 0.00001 0.00030 -0.00029 0.00001 1.89461 A24 1.96548 0.00001 -0.00024 0.00038 0.00014 1.96562 A25 1.93434 -0.00001 -0.00008 -0.00002 -0.00010 1.93425 A26 1.88539 0.00002 -0.00040 0.00049 0.00009 1.88548 A27 1.92490 0.00001 0.00029 -0.00002 0.00028 1.92518 A28 1.85523 -0.00001 -0.00032 0.00026 -0.00007 1.85516 A29 1.89415 0.00002 -0.00028 0.00030 0.00002 1.89417 A30 1.96578 -0.00001 -0.00015 -0.00002 -0.00016 1.96562 A31 1.93436 -0.00001 -0.00002 0.00002 0.00000 1.93436 A32 1.88634 0.00000 0.00046 -0.00053 -0.00006 1.88628 A33 2.12210 0.00002 -0.00013 0.00011 -0.00002 2.12208 A34 1.99889 -0.00002 0.00003 0.00009 0.00011 1.99900 A35 2.16176 0.00000 0.00017 -0.00019 -0.00002 2.16174 A36 1.99889 0.00001 0.00000 -0.00003 -0.00003 1.99886 A37 2.12244 -0.00002 -0.00012 -0.00001 -0.00014 2.12231 A38 2.16160 0.00001 0.00006 0.00003 0.00009 2.16169 A39 1.89907 -0.00002 -0.00036 0.00008 -0.00027 1.89880 A40 1.89902 0.00001 0.00068 -0.00050 0.00018 1.89920 A41 1.91319 0.00000 -0.00005 0.00011 0.00005 1.91325 A42 1.87772 -0.00001 -0.00020 0.00005 -0.00015 1.87757 A43 1.93809 0.00003 0.00009 0.00016 0.00025 1.93834 A44 1.93576 -0.00001 -0.00016 0.00009 -0.00007 1.93570 A45 1.91347 -0.00001 0.00009 -0.00009 0.00000 1.91346 A46 1.89966 0.00001 0.00029 -0.00020 0.00009 1.89975 A47 1.89837 -0.00001 -0.00035 0.00018 -0.00017 1.89819 A48 1.93842 0.00001 0.00030 -0.00021 0.00009 1.93851 A49 1.93532 0.00002 -0.00005 0.00024 0.00018 1.93550 A50 1.87762 -0.00001 -0.00028 0.00009 -0.00019 1.87742 D1 -0.36849 -0.00005 -0.00357 0.00104 -0.00253 -0.37102 D2 1.71034 -0.00003 -0.00396 0.00147 -0.00248 1.70786 D3 -2.43377 -0.00005 -0.00354 0.00118 -0.00236 -2.43612 D4 2.06281 0.00001 0.00083 -0.00224 -0.00141 2.06140 D5 0.00325 -0.00002 0.00065 -0.00199 -0.00134 0.00191 D6 -2.08898 0.00000 0.00074 -0.00186 -0.00112 -2.09010 D7 0.00353 -0.00001 0.00096 -0.00248 -0.00152 0.00201 D8 -2.05603 -0.00003 0.00078 -0.00223 -0.00145 -2.05748 D9 2.13492 -0.00001 0.00087 -0.00210 -0.00123 2.13370 D10 -2.12884 0.00000 0.00071 -0.00211 -0.00140 -2.13024 D11 2.09478 -0.00002 0.00053 -0.00186 -0.00133 2.09345 D12 0.00255 0.00000 0.00062 -0.00173 -0.00111 0.00144 D13 -1.16769 -0.00002 -0.00090 0.00116 0.00026 -1.16742 D14 2.97945 -0.00002 -0.00086 0.00106 0.00019 2.97964 D15 0.95483 -0.00003 -0.00057 0.00077 0.00020 0.95503 D16 3.10681 0.00001 -0.00053 0.00125 0.00072 3.10754 D17 0.97077 0.00001 -0.00050 0.00115 0.00065 0.97142 D18 -1.05385 0.00000 -0.00021 0.00086 0.00066 -1.05319 D19 0.96454 -0.00001 -0.00052 0.00116 0.00064 0.96518 D20 -1.17150 -0.00001 -0.00048 0.00105 0.00057 -1.17093 D21 3.08706 -0.00002 -0.00019 0.00076 0.00057 3.08764 D22 2.68730 0.00001 0.00536 -0.00014 0.00522 2.69252 D23 -1.47581 0.00001 0.00578 -0.00001 0.00577 -1.47004 D24 0.62319 0.00010 0.00560 0.00028 0.00589 0.62907 D25 -0.62105 -0.00009 -0.00514 -0.00161 -0.00675 -0.62780 D26 -2.68499 -0.00003 -0.00504 -0.00126 -0.00631 -2.69130 D27 1.47823 -0.00002 -0.00532 -0.00133 -0.00665 1.47158 D28 0.36317 0.00008 0.00254 0.00218 0.00472 0.36789 D29 -1.71613 0.00006 0.00269 0.00235 0.00504 -1.71110 D30 2.42834 0.00008 0.00242 0.00221 0.00462 2.43296 D31 -3.11001 0.00000 -0.00036 0.00106 0.00070 -3.10931 D32 -0.97411 -0.00002 -0.00058 0.00119 0.00062 -0.97349 D33 1.05114 -0.00001 -0.00034 0.00086 0.00052 1.05166 D34 -0.96810 0.00001 -0.00058 0.00129 0.00071 -0.96739 D35 1.16780 -0.00001 -0.00079 0.00142 0.00063 1.16843 D36 -3.09013 0.00000 -0.00056 0.00108 0.00052 -3.08960 D37 1.16419 0.00000 -0.00015 0.00122 0.00106 1.16525 D38 -2.98310 -0.00002 -0.00037 0.00135 0.00098 -2.98211 D39 -0.95784 -0.00001 -0.00013 0.00101 0.00088 -0.95696 D40 2.14459 -0.00003 -0.00157 -0.00035 -0.00192 2.14267 D41 -1.02752 0.00001 0.00037 0.00011 0.00048 -1.02704 D42 0.03419 -0.00003 -0.00193 -0.00002 -0.00195 0.03225 D43 -3.13791 0.00002 0.00000 0.00045 0.00045 -3.13746 D44 -2.10779 -0.00003 -0.00139 -0.00059 -0.00197 -2.10977 D45 1.00329 0.00002 0.00055 -0.00012 0.00042 1.00371 D46 -3.11019 0.00001 -0.00140 0.00236 0.00096 -3.10924 D47 -1.06909 -0.00001 -0.00146 0.00218 0.00072 -1.06836 D48 1.05051 -0.00002 -0.00125 0.00204 0.00078 1.05130 D49 -0.99325 0.00001 -0.00079 0.00178 0.00099 -0.99225 D50 1.04786 -0.00001 -0.00085 0.00161 0.00076 1.04862 D51 -3.11573 -0.00002 -0.00065 0.00147 0.00082 -3.11491 D52 1.16765 0.00003 -0.00141 0.00257 0.00116 1.16881 D53 -3.07443 0.00001 -0.00147 0.00240 0.00093 -3.07350 D54 -0.95483 0.00000 -0.00127 0.00226 0.00099 -0.95384 D55 1.02604 0.00002 0.00039 0.00012 0.00051 1.02654 D56 -2.13885 -0.00002 -0.00268 -0.00031 -0.00299 -2.14184 D57 3.13584 0.00002 0.00045 0.00026 0.00071 3.13655 D58 -0.02904 -0.00003 -0.00262 -0.00017 -0.00279 -0.03183 D59 -1.00447 0.00001 0.00065 -0.00010 0.00055 -1.00392 D60 2.11383 -0.00004 -0.00241 -0.00053 -0.00295 2.11089 D61 -1.05521 0.00001 -0.00107 0.00202 0.00096 -1.05425 D62 3.10454 0.00001 -0.00167 0.00246 0.00079 3.10534 D63 1.06360 0.00003 -0.00130 0.00237 0.00107 1.06467 D64 3.11176 -0.00001 -0.00124 0.00184 0.00060 3.11236 D65 0.98832 -0.00001 -0.00184 0.00228 0.00044 0.98876 D66 -1.05262 0.00001 -0.00147 0.00218 0.00072 -1.05190 D67 0.94983 0.00001 -0.00135 0.00220 0.00085 0.95068 D68 -1.17360 0.00001 -0.00196 0.00264 0.00069 -1.17291 D69 3.06864 0.00002 -0.00158 0.00255 0.00097 3.06961 D70 0.00167 -0.00001 -0.00035 -0.00062 -0.00097 0.00069 D71 -3.11604 0.00004 0.00280 -0.00018 0.00262 -3.11342 D72 3.11196 0.00004 0.00163 -0.00014 0.00149 3.11344 D73 -0.00575 0.00009 0.00478 0.00030 0.00508 -0.00067 D74 0.00359 -0.00001 0.00169 -0.00299 -0.00130 0.00228 D75 2.10359 -0.00001 0.00230 -0.00344 -0.00114 2.10245 D76 -2.09284 -0.00001 0.00211 -0.00331 -0.00120 -2.09404 D77 -2.09529 0.00000 0.00211 -0.00327 -0.00116 -2.09645 D78 0.00472 0.00000 0.00272 -0.00372 -0.00100 0.00372 D79 2.09148 0.00000 0.00253 -0.00359 -0.00106 2.09042 D80 2.10093 0.00000 0.00240 -0.00349 -0.00109 2.09984 D81 -2.08225 0.00000 0.00302 -0.00394 -0.00093 -2.08318 D82 0.00451 0.00000 0.00282 -0.00381 -0.00099 0.00352 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012942 0.001800 NO RMS Displacement 0.002026 0.001200 NO Predicted change in Energy=-2.280806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062049 1.332572 0.147447 2 8 0 -2.650486 1.433237 0.357157 3 6 0 -2.296198 2.736861 -0.046906 4 6 0 -4.553221 2.815811 0.123051 5 1 0 -4.257111 0.833558 -0.810812 6 1 0 -1.390820 3.046012 0.482187 7 1 0 -2.131656 2.772270 -1.139744 8 1 0 -4.999932 3.070552 -0.846925 9 8 0 -3.362581 3.583945 0.319124 10 6 0 -4.760532 0.574472 1.296496 11 1 0 -4.450840 -0.474991 1.302674 12 6 0 -5.575909 3.041071 1.257602 13 1 0 -5.952494 4.068119 1.230968 14 6 0 -6.250951 0.741462 1.072836 15 1 0 -6.910308 -0.115996 0.967133 16 6 0 -6.671293 2.012754 1.053274 17 1 0 -7.710712 2.304937 0.929275 18 6 0 -4.394893 1.266740 2.640281 19 1 0 -4.861339 0.712418 3.460889 20 1 0 -3.311929 1.214855 2.780419 21 6 0 -4.880682 2.742034 2.616148 22 1 0 -5.590283 2.935977 3.426770 23 1 0 -4.041121 3.431098 2.740615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430602 0.000000 3 C 2.264515 1.410043 0.000000 4 C 1.562639 2.363623 2.264789 0.000000 5 H 1.097873 2.074851 2.837480 2.211133 0.000000 6 H 3.191143 2.050228 1.093263 3.191042 3.844792 7 H 2.730570 2.074345 1.105723 2.731396 2.895576 8 H 2.211102 3.106526 2.839288 1.097860 2.357378 9 O 2.363770 2.265848 1.410213 1.430419 3.105087 10 C 1.543667 2.464169 3.543105 2.538415 2.182042 11 H 2.180136 2.788657 4.096320 3.497337 2.493321 12 C 2.538342 3.457460 3.542709 1.543969 3.300103 13 H 3.497287 4.313861 4.095572 2.180303 4.183966 14 C 2.448887 3.735518 4.568973 2.843819 2.744451 15 H 3.298911 4.573650 5.518793 3.855364 3.331996 16 C 2.844525 4.121565 4.569046 2.448764 3.270106 17 H 3.856098 5.166533 5.518736 3.298597 4.137659 18 C 2.515818 2.878078 3.713051 2.959922 3.480901 19 H 3.464441 3.878221 4.794052 3.957317 4.315923 20 H 2.740270 2.521387 3.367785 3.341477 3.733054 21 C 2.958247 3.433622 3.710989 2.515593 3.971798 22 H 3.957317 4.508121 4.791353 3.464750 4.914734 23 H 3.335981 3.406785 3.361100 2.737237 4.405281 6 7 8 9 10 6 H 0.000000 7 H 1.804005 0.000000 8 H 3.846145 2.898572 0.000000 9 O 2.050318 2.074196 2.074647 0.000000 10 C 4.257531 4.204352 3.298785 3.459256 0.000000 11 H 4.736495 4.678539 4.182481 4.315859 1.094221 12 C 4.256320 4.205045 2.182121 2.464604 2.598165 13 H 4.734368 4.679562 2.494024 2.788106 3.691969 14 C 5.411164 5.097871 3.267292 4.121951 1.516331 15 H 6.379516 5.967959 4.134542 5.166803 2.281834 16 C 5.410837 5.098480 2.742834 3.735665 2.403918 17 H 6.378881 5.968678 3.330073 4.573226 3.439902 18 C 4.104587 4.655906 3.972457 3.438442 1.555211 19 H 5.134474 5.732363 4.912969 4.512497 2.171126 20 H 3.510792 4.380213 4.410282 3.416596 2.170384 21 C 4.101869 4.654545 3.480664 2.879195 2.540520 22 H 5.130123 5.730790 4.316375 3.878142 3.286831 23 H 3.503267 4.374620 3.730919 2.519405 3.280754 11 12 13 14 15 11 H 0.000000 12 C 3.691951 0.000000 13 H 4.785389 1.094236 0.000000 14 C 2.184716 2.403752 3.343760 0.000000 15 H 2.508077 3.439777 4.300446 1.086811 0.000000 16 C 3.343873 1.516262 2.184667 1.339124 2.143858 17 H 4.300488 2.281902 2.508219 2.143821 2.550097 18 C 2.196804 2.540640 3.501429 2.485508 3.322453 19 H 2.497267 3.284465 4.174194 2.763089 3.332171 20 H 2.517226 3.283237 4.185032 3.431879 4.243525 21 C 3.501318 1.555124 2.196817 2.874324 3.873883 22 H 4.176699 2.171760 2.496895 3.285328 4.136039 23 H 4.182473 2.169568 2.517574 3.859920 4.894830 16 17 18 19 20 16 C 0.000000 17 H 1.086803 0.000000 18 C 2.873521 3.872990 0.000000 19 H 3.280765 4.130874 1.094642 0.000000 20 H 3.860700 4.895336 1.093226 1.765263 0.000000 21 C 2.486104 3.323502 1.553405 2.198477 2.195506 22 H 2.766659 3.336452 2.198608 2.340243 2.927615 23 H 3.431709 4.244420 2.195375 2.929637 2.333461 21 22 23 21 C 0.000000 22 H 1.094648 0.000000 23 H 1.093236 1.765179 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478054 -0.780396 -0.718873 2 8 0 1.642792 -1.133020 0.033234 3 6 0 2.482224 -0.000864 -0.009180 4 6 0 0.478478 0.782242 -0.717006 5 1 0 0.564829 -1.176586 -1.739083 6 1 0 3.134925 -0.001487 0.867864 7 1 0 3.086039 -0.000968 -0.935479 8 1 0 0.563415 1.180790 -1.736438 9 8 0 1.644598 1.132828 0.033563 10 6 0 -0.814296 -1.298813 -0.052554 11 1 0 -0.842803 -2.392351 -0.078619 12 6 0 -0.813043 1.299347 -0.047368 13 1 0 -0.840336 2.393028 -0.069071 14 6 0 -1.966543 -0.667127 -0.809232 15 1 0 -2.734678 -1.271340 -1.284684 16 6 0 -1.966178 0.671993 -0.806155 17 1 0 -2.733684 1.278752 -1.279354 18 6 0 -0.858283 -0.779367 1.412685 19 1 0 -1.756792 -1.172058 1.899220 20 1 0 0.007677 -1.172082 1.952158 21 6 0 -0.855532 0.774033 1.415729 22 1 0 -1.750773 1.168165 1.907113 23 1 0 0.013777 1.161370 1.953721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484707 1.1562453 1.0539284 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 675.4310928392 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= 6.90D-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= 1.000000 0.000537 0.000211 -0.000156 Ang= 0.07 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) = -500.588074213 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052174 -0.000029953 -0.000012220 2 8 -0.000036601 -0.000019908 -0.000011780 3 6 -0.000002911 0.000041712 -0.000015657 4 6 -0.000101887 0.000015154 -0.000008111 5 1 0.000007281 0.000005502 0.000006141 6 1 0.000016671 -0.000001995 -0.000006880 7 1 0.000008695 -0.000017655 0.000004764 8 1 0.000002695 -0.000001977 0.000012349 9 8 0.000015351 0.000016320 0.000049156 10 6 -0.000004040 0.000030922 0.000031716 11 1 0.000002948 -0.000008851 -0.000009837 12 6 0.000045529 0.000006332 -0.000058004 13 1 0.000009666 0.000003557 -0.000003313 14 6 -0.000016824 -0.000012380 0.000045662 15 1 -0.000004577 0.000004920 -0.000025056 16 6 0.000020770 -0.000029965 0.000005649 17 1 -0.000003712 0.000001421 -0.000004461 18 6 -0.000038549 -0.000001145 -0.000021874 19 1 0.000006204 -0.000000430 0.000024398 20 1 0.000001662 -0.000001100 -0.000015230 21 6 0.000037557 0.000006696 0.000001374 22 1 -0.000022167 -0.000008574 -0.000010923 23 1 0.000004065 0.000001397 0.000022135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101887 RMS 0.000024104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061172 RMS 0.000009929 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -2.44D-06 DEPred=-2.28D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 8.4836D-01 6.3041D-02 Trust test= 1.07D+00 RLast= 2.10D-02 DXMaxT set to 5.04D-01 ITU= 1 -1 1 1 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00153 0.00533 0.00782 0.01025 0.01343 Eigenvalues --- 0.02005 0.02421 0.02777 0.03041 0.03494 Eigenvalues --- 0.04303 0.04369 0.04484 0.04938 0.05012 Eigenvalues --- 0.05108 0.05184 0.05588 0.06408 0.06765 Eigenvalues --- 0.07219 0.07741 0.07866 0.08351 0.08494 Eigenvalues --- 0.08755 0.09701 0.09724 0.10139 0.10710 Eigenvalues --- 0.11921 0.12070 0.12151 0.14692 0.15903 Eigenvalues --- 0.16209 0.19148 0.19412 0.23507 0.24296 Eigenvalues --- 0.25455 0.25942 0.26309 0.27679 0.28152 Eigenvalues --- 0.28694 0.29198 0.30341 0.31519 0.31594 Eigenvalues --- 0.31732 0.31898 0.37026 0.37173 0.37215 Eigenvalues --- 0.37222 0.37232 0.37259 0.37378 0.37400 Eigenvalues --- 0.38222 0.39447 0.55040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.41129058D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40065 -0.18398 -0.25970 0.03845 0.00458 Iteration 1 RMS(Cart)= 0.00106545 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70345 -0.00003 0.00007 -0.00007 -0.00001 2.70344 R2 2.95296 0.00002 -0.00004 0.00009 0.00005 2.95301 R3 2.07468 -0.00001 -0.00005 0.00000 -0.00005 2.07463 R4 2.91711 0.00002 0.00008 0.00011 0.00019 2.91730 R5 2.66460 0.00002 -0.00003 0.00008 0.00005 2.66465 R6 2.06597 0.00001 -0.00001 0.00003 0.00002 2.06599 R7 2.08951 0.00000 0.00001 -0.00001 0.00000 2.08951 R8 2.66492 0.00002 -0.00002 0.00004 0.00001 2.66493 R9 2.07466 -0.00001 0.00002 -0.00002 0.00000 2.07466 R10 2.70310 0.00003 -0.00004 0.00015 0.00011 2.70321 R11 2.91768 -0.00006 0.00000 -0.00027 -0.00027 2.91741 R12 2.06778 0.00001 0.00000 0.00001 0.00001 2.06779 R13 2.86545 0.00000 -0.00003 -0.00008 -0.00010 2.86535 R14 2.93892 -0.00001 -0.00001 -0.00001 -0.00002 2.93890 R15 2.06781 0.00000 0.00000 -0.00001 -0.00001 2.06780 R16 2.86532 0.00001 -0.00007 0.00015 0.00008 2.86540 R17 2.93876 0.00001 0.00000 0.00005 0.00005 2.93881 R18 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R19 2.53058 -0.00002 -0.00002 0.00001 -0.00001 2.53057 R20 2.05376 0.00000 0.00000 0.00001 0.00000 2.05376 R21 2.06857 0.00002 -0.00002 0.00004 0.00002 2.06859 R22 2.06590 0.00000 0.00001 -0.00001 0.00000 2.06589 R23 2.93551 -0.00001 0.00003 -0.00006 -0.00003 2.93548 R24 2.06859 0.00000 0.00000 0.00002 0.00002 2.06861 R25 2.06592 0.00001 -0.00002 0.00002 0.00000 2.06591 A1 1.81897 0.00000 -0.00003 0.00009 0.00007 1.81904 A2 1.91265 -0.00001 -0.00003 -0.00006 -0.00009 1.91256 A3 1.95185 0.00001 0.00013 -0.00005 0.00008 1.95193 A4 1.94117 0.00000 0.00015 -0.00006 0.00009 1.94126 A5 1.91298 -0.00001 -0.00006 -0.00005 -0.00011 1.91287 A6 1.92420 0.00001 -0.00015 0.00012 -0.00003 1.92416 A7 1.84519 0.00001 0.00007 -0.00009 -0.00001 1.84518 A8 1.90798 0.00000 0.00000 0.00010 0.00010 1.90809 A9 1.92860 -0.00002 0.00009 -0.00026 -0.00017 1.92843 A10 1.86603 -0.00001 -0.00010 0.00005 -0.00006 1.86598 A11 1.92413 -0.00001 -0.00004 -0.00001 -0.00005 1.92408 A12 1.90790 0.00001 -0.00009 0.00018 0.00010 1.90800 A13 1.92818 0.00002 0.00013 -0.00005 0.00008 1.92826 A14 1.94114 0.00000 -0.00002 0.00005 0.00004 1.94117 A15 1.81929 -0.00001 -0.00004 -0.00007 -0.00011 1.81918 A16 1.91262 0.00001 0.00007 0.00001 0.00008 1.91271 A17 1.91260 0.00001 -0.00002 0.00013 0.00011 1.91271 A18 1.92395 0.00000 0.00006 0.00004 0.00010 1.92405 A19 1.95225 -0.00001 -0.00006 -0.00017 -0.00023 1.95202 A20 1.84552 -0.00001 -0.00010 -0.00026 -0.00036 1.84517 A21 1.92533 0.00000 -0.00007 -0.00005 -0.00013 1.92520 A22 1.85550 0.00000 -0.00012 -0.00008 -0.00020 1.85530 A23 1.89461 0.00000 -0.00015 0.00002 -0.00012 1.89449 A24 1.96562 0.00000 0.00013 -0.00010 0.00004 1.96566 A25 1.93425 0.00000 -0.00001 0.00007 0.00006 1.93430 A26 1.88548 0.00000 0.00021 0.00013 0.00034 1.88582 A27 1.92518 -0.00001 0.00002 -0.00007 -0.00004 1.92514 A28 1.85516 0.00000 0.00008 0.00007 0.00015 1.85531 A29 1.89417 0.00001 0.00012 0.00008 0.00020 1.89437 A30 1.96562 0.00001 -0.00004 0.00009 0.00005 1.96567 A31 1.93436 0.00000 0.00001 -0.00004 -0.00003 1.93432 A32 1.88628 -0.00001 -0.00019 -0.00013 -0.00032 1.88596 A33 2.12208 0.00002 0.00004 0.00009 0.00013 2.12221 A34 1.99900 -0.00001 0.00005 -0.00014 -0.00008 1.99891 A35 2.16174 0.00000 -0.00008 0.00006 -0.00002 2.16172 A36 1.99886 0.00001 -0.00002 0.00009 0.00007 1.99893 A37 2.12231 -0.00001 0.00000 -0.00005 -0.00005 2.12225 A38 2.16169 -0.00001 0.00001 -0.00003 -0.00002 2.16167 A39 1.89880 0.00000 0.00006 0.00036 0.00042 1.89922 A40 1.89920 0.00000 -0.00019 -0.00027 -0.00046 1.89874 A41 1.91325 0.00001 0.00003 0.00005 0.00008 1.91332 A42 1.87757 0.00000 0.00000 -0.00001 -0.00002 1.87756 A43 1.93834 0.00000 0.00011 -0.00008 0.00002 1.93836 A44 1.93570 -0.00001 -0.00001 -0.00004 -0.00005 1.93564 A45 1.91346 -0.00001 -0.00003 -0.00005 -0.00009 1.91338 A46 1.89975 0.00000 -0.00012 -0.00035 -0.00047 1.89928 A47 1.89819 0.00001 0.00007 0.00049 0.00056 1.89875 A48 1.93851 0.00000 -0.00006 -0.00008 -0.00014 1.93837 A49 1.93550 0.00000 0.00013 -0.00004 0.00009 1.93559 A50 1.87742 0.00000 0.00002 0.00004 0.00006 1.87748 D1 -0.37102 0.00000 0.00059 0.00046 0.00104 -0.36998 D2 1.70786 0.00000 0.00073 0.00041 0.00115 1.70900 D3 -2.43612 0.00001 0.00061 0.00049 0.00109 -2.43503 D4 2.06140 0.00000 -0.00098 -0.00066 -0.00163 2.05977 D5 0.00191 -0.00001 -0.00092 -0.00080 -0.00172 0.00019 D6 -2.09010 0.00000 -0.00086 -0.00057 -0.00143 -2.09153 D7 0.00201 0.00000 -0.00100 -0.00061 -0.00161 0.00040 D8 -2.05748 0.00000 -0.00095 -0.00075 -0.00170 -2.05918 D9 2.13370 0.00001 -0.00089 -0.00052 -0.00141 2.13229 D10 -2.13024 0.00000 -0.00087 -0.00069 -0.00156 -2.13180 D11 2.09345 0.00000 -0.00082 -0.00083 -0.00165 2.09181 D12 0.00144 0.00001 -0.00076 -0.00060 -0.00136 0.00009 D13 -1.16742 0.00000 0.00053 0.00040 0.00093 -1.16650 D14 2.97964 0.00000 0.00049 0.00059 0.00108 2.98072 D15 0.95503 0.00000 0.00037 0.00046 0.00084 0.95587 D16 3.10754 0.00000 0.00052 0.00034 0.00087 3.10840 D17 0.97142 0.00000 0.00048 0.00053 0.00102 0.97243 D18 -1.05319 0.00000 0.00037 0.00041 0.00078 -1.05242 D19 0.96518 0.00000 0.00048 0.00036 0.00084 0.96603 D20 -1.17093 0.00000 0.00043 0.00056 0.00099 -1.16994 D21 3.08764 0.00000 0.00032 0.00043 0.00075 3.08839 D22 2.69252 0.00001 -0.00022 0.00041 0.00019 2.69271 D23 -1.47004 -0.00001 -0.00020 0.00029 0.00009 -1.46995 D24 0.62907 0.00001 -0.00006 0.00011 0.00005 0.62913 D25 -0.62780 0.00000 -0.00056 -0.00064 -0.00119 -0.62900 D26 -2.69130 0.00000 -0.00046 -0.00088 -0.00134 -2.69264 D27 1.47158 -0.00001 -0.00044 -0.00095 -0.00139 1.47019 D28 0.36789 0.00001 0.00090 0.00084 0.00173 0.36963 D29 -1.71110 0.00001 0.00095 0.00075 0.00170 -1.70940 D30 2.43296 0.00001 0.00093 0.00072 0.00165 2.43461 D31 -3.10931 0.00000 0.00049 0.00034 0.00082 -3.10849 D32 -0.97349 0.00000 0.00050 0.00045 0.00096 -0.97254 D33 1.05166 -0.00001 0.00038 0.00038 0.00076 1.05242 D34 -0.96739 0.00000 0.00056 0.00043 0.00099 -0.96641 D35 1.16843 0.00001 0.00057 0.00055 0.00112 1.16955 D36 -3.08960 0.00000 0.00045 0.00047 0.00092 -3.08868 D37 1.16525 0.00000 0.00053 0.00051 0.00104 1.16629 D38 -2.98211 0.00001 0.00054 0.00063 0.00117 -2.98094 D39 -0.95696 0.00000 0.00042 0.00055 0.00097 -0.95598 D40 2.14267 -0.00001 -0.00052 -0.00028 -0.00080 2.14186 D41 -1.02704 0.00000 0.00015 0.00004 0.00020 -1.02684 D42 0.03225 0.00000 -0.00042 -0.00011 -0.00054 0.03171 D43 -3.13746 0.00001 0.00025 0.00021 0.00046 -3.13700 D44 -2.10977 -0.00001 -0.00065 -0.00023 -0.00088 -2.11064 D45 1.00371 0.00001 0.00002 0.00010 0.00012 1.00383 D46 -3.10924 0.00000 0.00108 0.00043 0.00151 -3.10772 D47 -1.06836 0.00000 0.00100 0.00047 0.00147 -1.06689 D48 1.05130 -0.00001 0.00089 0.00028 0.00117 1.05247 D49 -0.99225 0.00000 0.00089 0.00043 0.00131 -0.99094 D50 1.04862 0.00000 0.00081 0.00046 0.00127 1.04989 D51 -3.11491 -0.00001 0.00069 0.00027 0.00097 -3.11394 D52 1.16881 0.00000 0.00119 0.00044 0.00163 1.17044 D53 -3.07350 0.00000 0.00111 0.00048 0.00159 -3.07191 D54 -0.95384 -0.00001 0.00100 0.00029 0.00129 -0.95256 D55 1.02654 0.00001 0.00015 0.00012 0.00027 1.02681 D56 -2.14184 0.00001 -0.00022 0.00029 0.00007 -2.14177 D57 3.13655 0.00000 0.00020 0.00014 0.00035 3.13690 D58 -0.03183 0.00000 -0.00017 0.00031 0.00015 -0.03168 D59 -1.00392 0.00000 0.00006 0.00006 0.00012 -1.00380 D60 2.11089 0.00000 -0.00031 0.00023 -0.00008 2.11080 D61 -1.05425 0.00000 0.00089 0.00029 0.00118 -1.05307 D62 3.10534 0.00000 0.00106 0.00065 0.00170 3.10704 D63 1.06467 0.00000 0.00106 0.00052 0.00158 1.06625 D64 3.11236 0.00000 0.00077 0.00035 0.00112 3.11348 D65 0.98876 0.00001 0.00094 0.00070 0.00165 0.99041 D66 -1.05190 0.00000 0.00095 0.00057 0.00152 -1.05038 D67 0.95068 0.00000 0.00094 0.00035 0.00129 0.95197 D68 -1.17291 0.00000 0.00111 0.00070 0.00181 -1.17110 D69 3.06961 0.00000 0.00112 0.00058 0.00169 3.07130 D70 0.00069 0.00000 -0.00040 -0.00022 -0.00062 0.00007 D71 -3.11342 0.00000 -0.00002 -0.00040 -0.00042 -3.11384 D72 3.11344 0.00001 0.00029 0.00011 0.00041 3.11385 D73 -0.00067 0.00001 0.00067 -0.00006 0.00061 -0.00006 D74 0.00228 0.00000 -0.00132 -0.00058 -0.00190 0.00039 D75 2.10245 -0.00001 -0.00153 -0.00110 -0.00263 2.09982 D76 -2.09404 -0.00001 -0.00146 -0.00113 -0.00259 -2.09663 D77 -2.09645 -0.00001 -0.00149 -0.00100 -0.00249 -2.09894 D78 0.00372 -0.00002 -0.00169 -0.00153 -0.00322 0.00050 D79 2.09042 -0.00002 -0.00163 -0.00155 -0.00318 2.08723 D80 2.09984 0.00000 -0.00154 -0.00091 -0.00245 2.09739 D81 -2.08318 -0.00001 -0.00175 -0.00143 -0.00318 -2.08636 D82 0.00352 -0.00001 -0.00169 -0.00146 -0.00314 0.00037 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004414 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-1.847069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062372 1.332420 0.147252 2 8 0 -2.650583 1.432216 0.355828 3 6 0 -2.296089 2.736186 -0.047031 4 6 0 -4.552786 2.815946 0.123452 5 1 0 -4.258408 0.833571 -0.810862 6 1 0 -1.389989 3.044357 0.481425 7 1 0 -2.132631 2.772642 -1.139998 8 1 0 -4.998658 3.071576 -0.846678 9 8 0 -3.361794 3.583252 0.321036 10 6 0 -4.760531 0.574596 1.296815 11 1 0 -4.450702 -0.474831 1.303123 12 6 0 -5.575900 3.041164 1.257433 13 1 0 -5.952492 4.068201 1.230569 14 6 0 -6.250918 0.741416 1.073176 15 1 0 -6.910237 -0.116027 0.967086 16 6 0 -6.671188 2.012717 1.052926 17 1 0 -7.710560 2.304877 0.928467 18 6 0 -4.394331 1.267350 2.640185 19 1 0 -4.859003 0.712738 3.461617 20 1 0 -3.311112 1.216575 2.778737 21 6 0 -4.881547 2.742167 2.616468 22 1 0 -5.592589 2.934616 3.426197 23 1 0 -4.042921 3.432040 2.742735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430598 0.000000 3 C 2.264523 1.410071 0.000000 4 C 1.562665 2.363701 2.264533 0.000000 5 H 1.097846 2.074763 2.837972 2.211202 0.000000 6 H 3.191243 2.050335 1.093276 3.191176 3.845180 7 H 2.730413 2.074249 1.105724 2.730445 2.896076 8 H 2.211152 3.105958 2.838275 1.097861 2.357525 9 O 2.363737 2.265830 1.410221 1.430475 3.105778 10 C 1.543767 2.464315 3.542862 2.538423 2.182086 11 H 2.180136 2.788301 4.095840 3.497322 2.493557 12 C 2.538321 3.458191 3.542852 1.543826 3.299561 13 H 3.497231 4.314648 4.095828 2.180143 4.183323 14 C 2.448745 3.735533 4.568878 2.844170 2.743755 15 H 3.298554 4.573329 5.518507 3.855614 3.330921 16 C 2.844111 4.121673 4.568895 2.448821 3.268884 17 H 3.855547 5.166509 5.518526 3.298603 4.136105 18 C 2.515779 2.878563 3.712308 2.959257 3.480857 19 H 3.464627 3.878233 4.793066 3.957348 4.316178 20 H 2.739073 2.520572 3.365182 3.339204 3.732196 21 C 2.958962 3.435646 3.711988 2.515682 3.972107 22 H 3.957281 4.509963 4.792661 3.464592 4.913970 23 H 3.338459 3.411044 3.364287 2.738645 4.407553 6 7 8 9 10 6 H 0.000000 7 H 1.803985 0.000000 8 H 3.845399 2.896465 0.000000 9 O 2.050402 2.074259 2.074775 0.000000 10 C 4.257362 4.204203 3.299421 3.458413 0.000000 11 H 4.735804 4.678501 4.183169 4.314888 1.094227 12 C 4.257235 4.204269 2.182067 2.464339 2.598141 13 H 4.735600 4.678610 2.493595 2.788214 3.691941 14 C 5.411316 5.097480 3.268583 4.121745 1.516278 15 H 6.379423 5.967388 4.135781 5.166574 2.281867 16 C 5.411280 5.097538 2.743544 3.735549 2.403806 17 H 6.379365 5.967465 3.330673 4.573290 3.439801 18 C 4.104153 4.655209 3.972235 3.436275 1.555201 19 H 5.133425 5.731594 4.913759 4.510513 2.171439 20 H 3.508438 4.377972 4.408228 3.412334 2.170033 21 C 4.103743 4.654944 3.480747 2.878555 2.540569 22 H 5.132794 5.731290 4.316129 3.878041 3.285769 23 H 3.507402 4.377171 3.731923 2.520203 3.281864 11 12 13 14 15 11 H 0.000000 12 C 3.691935 0.000000 13 H 4.785371 1.094233 0.000000 14 C 2.184700 2.403839 3.343849 0.000000 15 H 2.508182 3.439856 4.300518 1.086814 0.000000 16 C 3.343808 1.516305 2.184741 1.339120 2.143843 17 H 4.300445 2.281909 2.508263 2.143806 2.550056 18 C 2.196840 2.540576 3.501377 2.485767 3.323067 19 H 2.497223 3.285413 4.175215 2.764580 3.334231 20 H 2.517331 3.282188 4.183955 3.431789 4.244009 21 C 3.501368 1.555153 2.196817 2.874009 3.873669 22 H 4.175605 2.171444 2.497064 3.283326 4.133986 23 H 4.183588 2.170007 2.517500 3.860328 4.895223 16 17 18 19 20 16 C 0.000000 17 H 1.086804 0.000000 18 C 2.873854 3.873476 0.000000 19 H 3.282644 4.133175 1.094653 0.000000 20 H 3.860359 4.895207 1.093225 1.765261 0.000000 21 C 2.485874 3.323234 1.553392 2.198492 2.195456 22 H 2.765083 3.334821 2.198502 2.340116 2.928482 23 H 3.431867 4.244248 2.195424 2.928717 2.333479 21 22 23 21 C 0.000000 22 H 1.094659 0.000000 23 H 1.093235 1.765226 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478216 -0.781220 -0.718000 2 8 0 1.643537 -1.132933 0.033621 3 6 0 2.482197 -0.000193 -0.009395 4 6 0 0.478369 0.781446 -0.717792 5 1 0 0.564337 -1.178563 -1.737787 6 1 0 3.135502 -0.000222 0.867215 7 1 0 3.085428 -0.000171 -0.936075 8 1 0 0.564163 1.178961 -1.737557 9 8 0 1.643758 1.132897 0.033613 10 6 0 -0.813744 -1.299031 -0.050220 11 1 0 -0.841643 -2.392636 -0.074334 12 6 0 -0.813557 1.299110 -0.049698 13 1 0 -0.841296 2.392735 -0.073390 14 6 0 -1.966317 -0.669308 -0.807929 15 1 0 -2.733956 -1.274657 -1.282743 16 6 0 -1.966256 0.669812 -0.807621 17 1 0 -2.733828 1.275399 -1.282217 18 6 0 -0.857207 -0.776937 1.414081 19 1 0 -1.754414 -1.170121 1.902641 20 1 0 0.010125 -1.167356 1.953013 21 6 0 -0.856754 0.776455 1.414361 22 1 0 -1.753491 1.169995 1.903510 23 1 0 0.011033 1.166123 1.953125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484413 1.1562665 1.0539596 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 675.4334361255 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= 6.90D-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= 1.000000 0.000750 0.000014 -0.000193 Ang= 0.09 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) = -500.588074421 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052113 -0.000031564 0.000017480 2 8 -0.000032383 -0.000016438 0.000002027 3 6 0.000001597 0.000050154 -0.000016131 4 6 -0.000064339 0.000011056 0.000012746 5 1 -0.000005385 0.000003462 -0.000000366 6 1 -0.000002921 -0.000003223 0.000001848 7 1 0.000007136 -0.000002007 0.000003303 8 1 0.000010821 0.000000686 0.000003075 9 8 0.000032459 -0.000020977 -0.000007153 10 6 0.000013479 0.000018100 0.000008254 11 1 0.000002277 -0.000005997 -0.000002250 12 6 0.000029533 0.000003391 -0.000019665 13 1 -0.000004140 0.000001147 0.000001309 14 6 -0.000017399 0.000004669 0.000008797 15 1 -0.000002236 0.000004392 -0.000004670 16 6 0.000001224 -0.000007973 0.000008866 17 1 -0.000003867 0.000002479 -0.000003080 18 6 -0.000008615 -0.000002652 -0.000027989 19 1 0.000000395 -0.000006343 0.000001932 20 1 0.000004695 0.000001896 0.000004894 21 6 -0.000008112 -0.000005325 0.000009921 22 1 -0.000003555 -0.000000691 0.000000250 23 1 -0.000002776 0.000001758 -0.000003399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064339 RMS 0.000016182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027533 RMS 0.000005707 Search for a local minimum. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -2.08D-07 DEPred=-1.85D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.30D-02 DXMaxT set to 5.04D-01 ITU= 0 1 -1 1 1 0 1 0 1 0 0 -1 1 -1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00137 0.00531 0.00805 0.01014 0.01337 Eigenvalues --- 0.02003 0.02423 0.02793 0.03064 0.03534 Eigenvalues --- 0.04302 0.04406 0.04516 0.04928 0.05024 Eigenvalues --- 0.05099 0.05187 0.05640 0.06425 0.06764 Eigenvalues --- 0.07321 0.07749 0.07905 0.08365 0.08479 Eigenvalues --- 0.08754 0.09678 0.09746 0.10127 0.10727 Eigenvalues --- 0.11931 0.12032 0.12129 0.14681 0.15907 Eigenvalues --- 0.16204 0.19056 0.19717 0.23442 0.24287 Eigenvalues --- 0.25307 0.25850 0.26331 0.27809 0.28181 Eigenvalues --- 0.28585 0.29253 0.30151 0.31537 0.31594 Eigenvalues --- 0.31726 0.31864 0.37003 0.37171 0.37215 Eigenvalues --- 0.37219 0.37235 0.37267 0.37362 0.37402 Eigenvalues --- 0.38392 0.39566 0.55133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.13213919D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95533 0.15240 -0.03853 -0.08224 0.01304 Iteration 1 RMS(Cart)= 0.00018204 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70344 -0.00002 0.00002 -0.00007 -0.00005 2.70339 R2 2.95301 0.00002 -0.00002 0.00008 0.00006 2.95307 R3 2.07463 0.00000 -0.00001 0.00001 -0.00001 2.07462 R4 2.91730 0.00000 0.00002 -0.00003 0.00000 2.91729 R5 2.66465 0.00003 -0.00001 0.00008 0.00007 2.66471 R6 2.06599 0.00000 0.00000 -0.00001 -0.00001 2.06598 R7 2.08951 0.00000 0.00000 -0.00001 -0.00001 2.08951 R8 2.66493 -0.00002 0.00000 -0.00007 -0.00008 2.66485 R9 2.07466 -0.00001 0.00001 -0.00002 -0.00002 2.07464 R10 2.70321 0.00002 -0.00002 0.00008 0.00006 2.70327 R11 2.91741 -0.00001 0.00001 -0.00006 -0.00005 2.91736 R12 2.06779 0.00001 0.00000 0.00002 0.00002 2.06780 R13 2.86535 0.00002 -0.00001 0.00007 0.00006 2.86541 R14 2.93890 -0.00002 0.00000 -0.00006 -0.00006 2.93884 R15 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R16 2.86540 0.00000 -0.00002 0.00002 0.00000 2.86540 R17 2.93881 0.00000 0.00000 0.00001 0.00000 2.93882 R18 2.05378 0.00000 0.00000 0.00000 0.00000 2.05378 R19 2.53057 -0.00001 -0.00001 0.00000 -0.00001 2.53056 R20 2.05376 0.00000 0.00000 0.00001 0.00001 2.05377 R21 2.06859 0.00000 -0.00001 0.00002 0.00001 2.06861 R22 2.06589 0.00001 0.00000 0.00001 0.00002 2.06591 R23 2.93548 0.00000 0.00001 -0.00001 0.00000 2.93548 R24 2.06861 0.00000 0.00000 0.00001 0.00001 2.06861 R25 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A1 1.81904 0.00000 0.00000 0.00002 0.00002 1.81906 A2 1.91256 0.00000 -0.00001 0.00005 0.00004 1.91260 A3 1.95193 0.00001 0.00003 0.00006 0.00009 1.95202 A4 1.94126 0.00000 0.00004 -0.00007 -0.00003 1.94122 A5 1.91287 -0.00001 -0.00001 -0.00006 -0.00007 1.91281 A6 1.92416 0.00000 -0.00004 0.00001 -0.00004 1.92413 A7 1.84518 0.00001 0.00005 0.00002 0.00007 1.84525 A8 1.90809 0.00000 -0.00001 -0.00003 -0.00004 1.90805 A9 1.92843 0.00000 0.00003 0.00000 0.00003 1.92846 A10 1.86598 -0.00001 0.00000 -0.00004 -0.00004 1.86594 A11 1.92408 0.00000 -0.00001 0.00000 -0.00002 1.92406 A12 1.90800 0.00000 -0.00003 0.00001 -0.00002 1.90797 A13 1.92826 0.00001 0.00003 0.00007 0.00009 1.92835 A14 1.94117 0.00000 0.00000 0.00000 0.00000 1.94117 A15 1.81918 -0.00001 0.00000 -0.00007 -0.00007 1.81911 A16 1.91271 0.00000 0.00002 0.00004 0.00005 1.91276 A17 1.91271 0.00000 -0.00002 -0.00004 -0.00006 1.91266 A18 1.92405 0.00000 0.00001 0.00004 0.00005 1.92410 A19 1.95202 0.00001 -0.00001 0.00003 0.00002 1.95204 A20 1.84517 0.00001 0.00001 0.00005 0.00007 1.84523 A21 1.92520 0.00000 -0.00002 -0.00001 -0.00003 1.92517 A22 1.85530 0.00000 -0.00002 0.00002 0.00000 1.85530 A23 1.89449 0.00000 -0.00004 0.00003 -0.00001 1.89448 A24 1.96566 0.00000 0.00004 -0.00003 0.00001 1.96566 A25 1.93430 0.00000 -0.00001 0.00001 0.00001 1.93431 A26 1.88582 -0.00001 0.00005 -0.00002 0.00003 1.88585 A27 1.92514 0.00000 0.00001 0.00002 0.00003 1.92517 A28 1.85531 0.00000 0.00001 0.00000 0.00002 1.85533 A29 1.89437 0.00001 0.00003 0.00007 0.00010 1.89447 A30 1.96567 0.00000 -0.00001 -0.00001 -0.00002 1.96565 A31 1.93432 0.00000 0.00001 -0.00001 0.00000 1.93432 A32 1.88596 -0.00001 -0.00004 -0.00008 -0.00011 1.88585 A33 2.12221 0.00001 0.00001 0.00003 0.00004 2.12225 A34 1.99891 0.00000 0.00002 -0.00002 0.00000 1.99892 A35 2.16172 0.00000 -0.00002 -0.00001 -0.00004 2.16168 A36 1.99893 0.00000 -0.00001 0.00000 -0.00001 1.99892 A37 2.12225 0.00000 0.00000 -0.00001 0.00000 2.12225 A38 2.16167 0.00000 0.00000 0.00001 0.00001 2.16168 A39 1.89922 0.00000 0.00001 -0.00001 0.00000 1.89922 A40 1.89874 0.00000 -0.00004 0.00004 0.00000 1.89874 A41 1.91332 0.00000 0.00000 0.00003 0.00003 1.91335 A42 1.87756 0.00000 0.00000 -0.00004 -0.00004 1.87752 A43 1.93836 0.00000 0.00003 0.00000 0.00003 1.93839 A44 1.93564 0.00000 0.00000 -0.00002 -0.00002 1.93562 A45 1.91338 0.00000 0.00000 -0.00001 -0.00002 1.91336 A46 1.89928 0.00000 -0.00002 -0.00001 -0.00003 1.89925 A47 1.89875 0.00000 0.00000 0.00001 0.00001 1.89876 A48 1.93837 0.00000 -0.00001 0.00002 0.00001 1.93838 A49 1.93559 0.00000 0.00003 -0.00001 0.00002 1.93561 A50 1.87748 0.00000 0.00001 0.00001 0.00002 1.87750 D1 -0.36998 0.00000 0.00022 -0.00001 0.00021 -0.36977 D2 1.70900 0.00000 0.00026 -0.00006 0.00019 1.70920 D3 -2.43503 0.00000 0.00022 0.00002 0.00023 -2.43480 D4 2.05977 -0.00001 -0.00023 -0.00009 -0.00032 2.05945 D5 0.00019 0.00000 -0.00021 0.00001 -0.00021 -0.00002 D6 -2.09153 0.00000 -0.00021 -0.00001 -0.00022 -2.09175 D7 0.00040 -0.00001 -0.00024 -0.00012 -0.00036 0.00004 D8 -2.05918 0.00000 -0.00022 -0.00003 -0.00025 -2.05942 D9 2.13229 0.00000 -0.00022 -0.00004 -0.00026 2.13203 D10 -2.13180 0.00000 -0.00020 -0.00004 -0.00024 -2.13204 D11 2.09181 0.00001 -0.00018 0.00005 -0.00013 2.09168 D12 0.00009 0.00000 -0.00018 0.00004 -0.00014 -0.00005 D13 -1.16650 0.00000 0.00014 -0.00003 0.00011 -1.16639 D14 2.98072 0.00000 0.00012 0.00001 0.00012 2.98084 D15 0.95587 0.00000 0.00009 0.00000 0.00010 0.95596 D16 3.10840 0.00000 0.00013 -0.00005 0.00008 3.10848 D17 0.97243 0.00000 0.00011 -0.00002 0.00009 0.97252 D18 -1.05242 0.00000 0.00008 -0.00002 0.00006 -1.05235 D19 0.96603 0.00000 0.00011 0.00008 0.00019 0.96622 D20 -1.16994 0.00000 0.00009 0.00011 0.00020 -1.16974 D21 3.08839 0.00000 0.00007 0.00011 0.00018 3.08857 D22 2.69271 0.00000 -0.00020 -0.00001 -0.00021 2.69250 D23 -1.46995 0.00000 -0.00021 -0.00003 -0.00024 -1.47019 D24 0.62913 0.00000 -0.00016 0.00002 -0.00014 0.62899 D25 -0.62900 0.00000 0.00002 -0.00002 -0.00001 -0.62900 D26 -2.69264 0.00001 0.00004 0.00003 0.00008 -2.69256 D27 1.47019 0.00000 0.00006 -0.00001 0.00005 1.47024 D28 0.36963 0.00000 0.00012 0.00003 0.00015 0.36978 D29 -1.70940 0.00001 0.00014 0.00009 0.00023 -1.70917 D30 2.43461 0.00000 0.00014 0.00004 0.00019 2.43480 D31 -3.10849 0.00000 0.00012 -0.00003 0.00008 -3.10841 D32 -0.97254 0.00000 0.00011 -0.00003 0.00008 -0.97245 D33 1.05242 -0.00001 0.00009 -0.00008 0.00001 1.05243 D34 -0.96641 0.00000 0.00013 0.00002 0.00015 -0.96626 D35 1.16955 0.00000 0.00013 0.00002 0.00015 1.16970 D36 -3.08868 0.00000 0.00010 -0.00003 0.00007 -3.08861 D37 1.16629 0.00000 0.00011 0.00002 0.00013 1.16641 D38 -2.98094 0.00000 0.00011 0.00002 0.00013 -2.98082 D39 -0.95598 0.00000 0.00008 -0.00003 0.00005 -0.95593 D40 2.14186 0.00000 -0.00009 -0.00007 -0.00017 2.14170 D41 -1.02684 0.00000 0.00007 -0.00006 0.00001 -1.02683 D42 0.03171 0.00000 -0.00008 -0.00005 -0.00013 0.03158 D43 -3.13700 0.00000 0.00009 -0.00004 0.00005 -3.13695 D44 -2.11064 0.00000 -0.00013 -0.00004 -0.00017 -2.11081 D45 1.00383 0.00000 0.00004 -0.00002 0.00001 1.00385 D46 -3.10772 0.00000 0.00027 0.00007 0.00034 -3.10738 D47 -1.06689 0.00000 0.00025 0.00005 0.00030 -1.06659 D48 1.05247 0.00000 0.00023 0.00006 0.00029 1.05276 D49 -0.99094 0.00000 0.00022 0.00008 0.00030 -0.99064 D50 1.04989 0.00000 0.00020 0.00006 0.00026 1.05015 D51 -3.11394 0.00000 0.00018 0.00007 0.00025 -3.11368 D52 1.17044 0.00000 0.00029 0.00004 0.00033 1.17077 D53 -3.07191 0.00000 0.00027 0.00002 0.00029 -3.07162 D54 -0.95256 0.00000 0.00025 0.00003 0.00028 -0.95227 D55 1.02681 0.00000 0.00007 -0.00004 0.00002 1.02684 D56 -2.14177 0.00000 -0.00003 0.00007 0.00004 -2.14173 D57 3.13690 0.00000 0.00007 -0.00002 0.00006 3.13696 D58 -0.03168 0.00000 -0.00002 0.00010 0.00008 -0.03161 D59 -1.00380 0.00000 0.00005 -0.00009 -0.00004 -1.00384 D60 2.11080 0.00000 -0.00005 0.00003 -0.00002 2.11078 D61 -1.05307 0.00000 0.00023 0.00011 0.00033 -1.05274 D62 3.10704 0.00000 0.00025 0.00010 0.00035 3.10739 D63 1.06625 0.00000 0.00026 0.00009 0.00035 1.06660 D64 3.11348 0.00000 0.00020 0.00004 0.00023 3.11371 D65 0.99041 0.00000 0.00022 0.00003 0.00026 0.99066 D66 -1.05038 0.00000 0.00023 0.00002 0.00025 -1.05013 D67 0.95197 0.00001 0.00023 0.00011 0.00034 0.95232 D68 -1.17110 0.00000 0.00026 0.00010 0.00036 -1.17074 D69 3.07130 0.00000 0.00027 0.00009 0.00036 3.07166 D70 0.00007 0.00000 -0.00014 0.00006 -0.00008 -0.00001 D71 -3.11384 0.00000 -0.00004 -0.00006 -0.00010 -3.11394 D72 3.11385 0.00000 0.00003 0.00007 0.00010 3.11395 D73 -0.00006 0.00000 0.00013 -0.00005 0.00009 0.00002 D74 0.00039 0.00000 -0.00033 -0.00008 -0.00041 -0.00003 D75 2.09982 0.00000 -0.00037 -0.00009 -0.00046 2.09937 D76 -2.09663 0.00000 -0.00035 -0.00007 -0.00042 -2.09705 D77 -2.09894 0.00000 -0.00036 -0.00009 -0.00045 -2.09939 D78 0.00050 0.00000 -0.00040 -0.00010 -0.00049 0.00000 D79 2.08723 0.00000 -0.00038 -0.00008 -0.00046 2.08678 D80 2.09739 0.00000 -0.00038 -0.00003 -0.00041 2.09698 D81 -2.08636 0.00000 -0.00042 -0.00004 -0.00045 -2.08681 D82 0.00037 0.00000 -0.00040 -0.00002 -0.00042 -0.00004 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.889457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5627 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0933 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4102 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4305 -DE/DX = 0.0 ! ! R11 R(4,12) 1.5438 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0942 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5163 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5552 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5163 -DE/DX = 0.0 ! ! R17 R(12,21) 1.5552 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3391 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0868 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0947 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0932 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5534 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0947 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.2232 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5819 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8374 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2259 -DE/DX = 0.0 ! ! A5 A(4,1,10) 109.5996 -DE/DX = 0.0 ! ! A6 A(5,1,10) 110.2465 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7209 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.3252 -DE/DX = 0.0 ! ! A9 A(2,3,7) 110.4909 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.9126 -DE/DX = 0.0 ! ! A11 A(6,3,7) 110.2417 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.3202 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4811 -DE/DX = 0.0 ! ! A14 A(1,4,8) 111.221 -DE/DX = 0.0 ! ! A15 A(1,4,9) 104.2314 -DE/DX = 0.0 ! ! A16 A(1,4,12) 109.59 -DE/DX = 0.0 ! ! A17 A(8,4,9) 109.5904 -DE/DX = 0.0 ! ! A18 A(8,4,12) 110.24 -DE/DX = 0.0 ! ! A19 A(9,4,12) 111.8425 -DE/DX = 0.0 ! ! A20 A(3,9,4) 105.7202 -DE/DX = 0.0 ! ! A21 A(1,10,11) 110.3061 -DE/DX = 0.0 ! ! A22 A(1,10,14) 106.301 -DE/DX = 0.0 ! ! A23 A(1,10,18) 108.5461 -DE/DX = 0.0 ! ! A24 A(11,10,14) 112.6238 -DE/DX = 0.0 ! ! A25 A(11,10,18) 110.8274 -DE/DX = 0.0 ! ! A26 A(14,10,18) 108.0497 -DE/DX = 0.0 ! ! A27 A(4,12,13) 110.3021 -DE/DX = 0.0 ! ! A28 A(4,12,16) 106.3015 -DE/DX = 0.0 ! ! A29 A(4,12,21) 108.5394 -DE/DX = 0.0 ! ! A30 A(13,12,16) 112.6248 -DE/DX = 0.0 ! ! A31 A(13,12,21) 110.8285 -DE/DX = 0.0 ! ! A32 A(16,12,21) 108.0576 -DE/DX = 0.0 ! ! A33 A(10,14,15) 121.5937 -DE/DX = 0.0 ! ! A34 A(10,14,16) 114.5293 -DE/DX = 0.0 ! ! A35 A(15,14,16) 123.8573 -DE/DX = 0.0 ! ! A36 A(12,16,14) 114.53 -DE/DX = 0.0 ! ! A37 A(12,16,17) 121.5961 -DE/DX = 0.0 ! ! A38 A(14,16,17) 123.8544 -DE/DX = 0.0 ! ! A39 A(10,18,19) 108.8173 -DE/DX = 0.0 ! ! A40 A(10,18,20) 108.7899 -DE/DX = 0.0 ! ! A41 A(10,18,21) 109.6254 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.5761 -DE/DX = 0.0 ! ! A43 A(19,18,21) 111.0599 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9042 -DE/DX = 0.0 ! ! A45 A(12,21,18) 109.6284 -DE/DX = 0.0 ! ! A46 A(12,21,22) 108.8207 -DE/DX = 0.0 ! ! A47 A(12,21,23) 108.7905 -DE/DX = 0.0 ! ! A48 A(18,21,22) 111.0604 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9011 -DE/DX = 0.0 ! ! A50 A(22,21,23) 107.5718 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -21.1981 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 97.9185 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -139.517 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 118.0159 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0107 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -119.836 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.023 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -117.9821 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 122.1712 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -122.1432 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 119.8517 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.005 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -66.8355 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 170.7825 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 54.7671 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 178.0984 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 55.7163 -DE/DX = 0.0 ! ! D18 D(4,1,10,18) -60.2991 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 55.3492 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -67.0328 -DE/DX = 0.0 ! ! D21 D(5,1,10,18) 176.9518 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 154.2809 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -84.2219 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 36.0463 -DE/DX = 0.0 ! ! D25 D(2,3,9,4) -36.0388 -DE/DX = 0.0 ! ! D26 D(6,3,9,4) -154.2766 -DE/DX = 0.0 ! ! D27 D(7,3,9,4) 84.2357 -DE/DX = 0.0 ! ! D28 D(1,4,9,3) 21.1782 -DE/DX = 0.0 ! ! D29 D(8,4,9,3) -97.9414 -DE/DX = 0.0 ! ! D30 D(12,4,9,3) 139.493 -DE/DX = 0.0 ! ! D31 D(1,4,12,13) -178.1034 -DE/DX = 0.0 ! ! D32 D(1,4,12,16) -55.7222 -DE/DX = 0.0 ! ! D33 D(1,4,12,21) 60.2994 -DE/DX = 0.0 ! ! D34 D(8,4,12,13) -55.3711 -DE/DX = 0.0 ! ! D35 D(8,4,12,16) 67.0101 -DE/DX = 0.0 ! ! D36 D(8,4,12,21) -176.9683 -DE/DX = 0.0 ! ! D37 D(9,4,12,13) 66.8233 -DE/DX = 0.0 ! ! D38 D(9,4,12,16) -170.7954 -DE/DX = 0.0 ! ! D39 D(9,4,12,21) -54.7739 -DE/DX = 0.0 ! ! D40 D(1,10,14,15) 122.7198 -DE/DX = 0.0 ! ! D41 D(1,10,14,16) -58.8339 -DE/DX = 0.0 ! ! D42 D(11,10,14,15) 1.8168 -DE/DX = 0.0 ! ! D43 D(11,10,14,16) -179.7369 -DE/DX = 0.0 ! ! D44 D(18,10,14,15) -120.931 -DE/DX = 0.0 ! ! D45 D(18,10,14,16) 57.5154 -DE/DX = 0.0 ! ! D46 D(1,10,18,19) -178.0594 -DE/DX = 0.0 ! ! D47 D(1,10,18,20) -61.1282 -DE/DX = 0.0 ! ! D48 D(1,10,18,21) 60.3019 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -56.7768 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) 60.1544 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) -178.4155 -DE/DX = 0.0 ! ! D52 D(14,10,18,19) 67.0611 -DE/DX = 0.0 ! ! D53 D(14,10,18,20) -176.0077 -DE/DX = 0.0 ! ! D54 D(14,10,18,21) -54.5776 -DE/DX = 0.0 ! ! D55 D(4,12,16,14) 58.832 -DE/DX = 0.0 ! ! D56 D(4,12,16,17) -122.7143 -DE/DX = 0.0 ! ! D57 D(13,12,16,14) 179.731 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -1.8152 -DE/DX = 0.0 ! ! D59 D(21,12,16,14) -57.5135 -DE/DX = 0.0 ! ! D60 D(21,12,16,17) 120.9402 -DE/DX = 0.0 ! ! D61 D(4,12,21,18) -60.3367 -DE/DX = 0.0 ! ! D62 D(4,12,21,22) 178.0202 -DE/DX = 0.0 ! ! D63 D(4,12,21,23) 61.0918 -DE/DX = 0.0 ! ! D64 D(13,12,21,18) 178.3892 -DE/DX = 0.0 ! ! D65 D(13,12,21,22) 56.7461 -DE/DX = 0.0 ! ! D66 D(13,12,21,23) -60.1823 -DE/DX = 0.0 ! ! D67 D(16,12,21,18) 54.5441 -DE/DX = 0.0 ! ! D68 D(16,12,21,22) -67.0991 -DE/DX = 0.0 ! ! D69 D(16,12,21,23) 175.9726 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) 0.0041 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) -178.4099 -DE/DX = 0.0 ! ! D72 D(15,14,16,12) 178.4105 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.0036 -DE/DX = 0.0 ! ! D74 D(10,18,21,12) 0.0222 -DE/DX = 0.0 ! ! D75 D(10,18,21,22) 120.3111 -DE/DX = 0.0 ! ! D76 D(10,18,21,23) -120.1278 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.2603 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0286 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 119.5897 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.1715 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -119.5396 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062372 1.332420 0.147252 2 8 0 -2.650583 1.432216 0.355828 3 6 0 -2.296089 2.736186 -0.047031 4 6 0 -4.552786 2.815946 0.123452 5 1 0 -4.258408 0.833571 -0.810862 6 1 0 -1.389989 3.044357 0.481425 7 1 0 -2.132631 2.772642 -1.139998 8 1 0 -4.998658 3.071576 -0.846678 9 8 0 -3.361794 3.583252 0.321036 10 6 0 -4.760531 0.574596 1.296815 11 1 0 -4.450702 -0.474831 1.303123 12 6 0 -5.575900 3.041164 1.257433 13 1 0 -5.952492 4.068201 1.230569 14 6 0 -6.250918 0.741416 1.073176 15 1 0 -6.910237 -0.116027 0.967086 16 6 0 -6.671188 2.012717 1.052926 17 1 0 -7.710560 2.304877 0.928467 18 6 0 -4.394331 1.267350 2.640185 19 1 0 -4.859003 0.712738 3.461617 20 1 0 -3.311112 1.216575 2.778737 21 6 0 -4.881547 2.742167 2.616468 22 1 0 -5.592589 2.934616 3.426197 23 1 0 -4.042921 3.432040 2.742735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430598 0.000000 3 C 2.264523 1.410071 0.000000 4 C 1.562665 2.363701 2.264533 0.000000 5 H 1.097846 2.074763 2.837972 2.211202 0.000000 6 H 3.191243 2.050335 1.093276 3.191176 3.845180 7 H 2.730413 2.074249 1.105724 2.730445 2.896076 8 H 2.211152 3.105958 2.838275 1.097861 2.357525 9 O 2.363737 2.265830 1.410221 1.430475 3.105778 10 C 1.543767 2.464315 3.542862 2.538423 2.182086 11 H 2.180136 2.788301 4.095840 3.497322 2.493557 12 C 2.538321 3.458191 3.542852 1.543826 3.299561 13 H 3.497231 4.314648 4.095828 2.180143 4.183323 14 C 2.448745 3.735533 4.568878 2.844170 2.743755 15 H 3.298554 4.573329 5.518507 3.855614 3.330921 16 C 2.844111 4.121673 4.568895 2.448821 3.268884 17 H 3.855547 5.166509 5.518526 3.298603 4.136105 18 C 2.515779 2.878563 3.712308 2.959257 3.480857 19 H 3.464627 3.878233 4.793066 3.957348 4.316178 20 H 2.739073 2.520572 3.365182 3.339204 3.732196 21 C 2.958962 3.435646 3.711988 2.515682 3.972107 22 H 3.957281 4.509963 4.792661 3.464592 4.913970 23 H 3.338459 3.411044 3.364287 2.738645 4.407553 6 7 8 9 10 6 H 0.000000 7 H 1.803985 0.000000 8 H 3.845399 2.896465 0.000000 9 O 2.050402 2.074259 2.074775 0.000000 10 C 4.257362 4.204203 3.299421 3.458413 0.000000 11 H 4.735804 4.678501 4.183169 4.314888 1.094227 12 C 4.257235 4.204269 2.182067 2.464339 2.598141 13 H 4.735600 4.678610 2.493595 2.788214 3.691941 14 C 5.411316 5.097480 3.268583 4.121745 1.516278 15 H 6.379423 5.967388 4.135781 5.166574 2.281867 16 C 5.411280 5.097538 2.743544 3.735549 2.403806 17 H 6.379365 5.967465 3.330673 4.573290 3.439801 18 C 4.104153 4.655209 3.972235 3.436275 1.555201 19 H 5.133425 5.731594 4.913759 4.510513 2.171439 20 H 3.508438 4.377972 4.408228 3.412334 2.170033 21 C 4.103743 4.654944 3.480747 2.878555 2.540569 22 H 5.132794 5.731290 4.316129 3.878041 3.285769 23 H 3.507402 4.377171 3.731923 2.520203 3.281864 11 12 13 14 15 11 H 0.000000 12 C 3.691935 0.000000 13 H 4.785371 1.094233 0.000000 14 C 2.184700 2.403839 3.343849 0.000000 15 H 2.508182 3.439856 4.300518 1.086814 0.000000 16 C 3.343808 1.516305 2.184741 1.339120 2.143843 17 H 4.300445 2.281909 2.508263 2.143806 2.550056 18 C 2.196840 2.540576 3.501377 2.485767 3.323067 19 H 2.497223 3.285413 4.175215 2.764580 3.334231 20 H 2.517331 3.282188 4.183955 3.431789 4.244009 21 C 3.501368 1.555153 2.196817 2.874009 3.873669 22 H 4.175605 2.171444 2.497064 3.283326 4.133986 23 H 4.183588 2.170007 2.517500 3.860328 4.895223 16 17 18 19 20 16 C 0.000000 17 H 1.086804 0.000000 18 C 2.873854 3.873476 0.000000 19 H 3.282644 4.133175 1.094653 0.000000 20 H 3.860359 4.895207 1.093225 1.765261 0.000000 21 C 2.485874 3.323234 1.553392 2.198492 2.195456 22 H 2.765083 3.334821 2.198502 2.340116 2.928482 23 H 3.431867 4.244248 2.195424 2.928717 2.333479 21 22 23 21 C 0.000000 22 H 1.094659 0.000000 23 H 1.093235 1.765226 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478216 -0.781220 -0.718000 2 8 0 1.643537 -1.132933 0.033621 3 6 0 2.482197 -0.000193 -0.009395 4 6 0 0.478369 0.781446 -0.717792 5 1 0 0.564337 -1.178563 -1.737787 6 1 0 3.135502 -0.000222 0.867215 7 1 0 3.085428 -0.000171 -0.936075 8 1 0 0.564163 1.178961 -1.737557 9 8 0 1.643758 1.132897 0.033613 10 6 0 -0.813744 -1.299031 -0.050220 11 1 0 -0.841643 -2.392636 -0.074334 12 6 0 -0.813557 1.299110 -0.049698 13 1 0 -0.841296 2.392735 -0.073390 14 6 0 -1.966317 -0.669308 -0.807929 15 1 0 -2.733956 -1.274657 -1.282743 16 6 0 -1.966256 0.669812 -0.807621 17 1 0 -2.733828 1.275399 -1.282217 18 6 0 -0.857207 -0.776937 1.414081 19 1 0 -1.754414 -1.170121 1.902641 20 1 0 0.010125 -1.167356 1.953013 21 6 0 -0.856754 0.776455 1.414361 22 1 0 -1.753491 1.169995 1.903510 23 1 0 0.011033 1.166123 1.953125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484413 1.1562665 1.0539596 ********************************************************************** 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 -- -19.15228 -19.15227 -10.27709 -10.23655 -10.23638 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08575 -0.99240 -0.86134 -0.74891 Alpha occ. eigenvalues -- -0.74673 -0.73740 -0.64056 -0.61112 -0.59706 Alpha occ. eigenvalues -- -0.58525 -0.52888 -0.49675 -0.48919 -0.48380 Alpha occ. eigenvalues -- -0.46890 -0.45331 -0.42660 -0.39994 -0.39772 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36773 -0.34784 -0.34394 Alpha occ. eigenvalues -- -0.31395 -0.30225 -0.29671 -0.26345 -0.26338 Alpha occ. eigenvalues -- -0.24473 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11925 0.13034 Alpha virt. eigenvalues -- 0.13513 0.13858 0.14565 0.15334 0.17152 Alpha virt. eigenvalues -- 0.17617 0.17779 0.18264 0.20589 0.20723 Alpha virt. eigenvalues -- 0.22046 0.23206 0.23430 0.24246 0.24579 Alpha virt. eigenvalues -- 0.24797 0.27781 0.31874 0.34510 0.38814 Alpha virt. eigenvalues -- 0.43217 0.48587 0.51091 0.52160 0.52969 Alpha virt. eigenvalues -- 0.54383 0.55780 0.58171 0.59785 0.59845 Alpha virt. eigenvalues -- 0.61006 0.62353 0.63168 0.63779 0.66713 Alpha virt. eigenvalues -- 0.67359 0.68298 0.71249 0.71430 0.75739 Alpha virt. eigenvalues -- 0.77904 0.80830 0.80867 0.83408 0.83645 Alpha virt. eigenvalues -- 0.84627 0.85217 0.85617 0.86581 0.86833 Alpha virt. eigenvalues -- 0.87947 0.88529 0.89830 0.90602 0.91313 Alpha virt. eigenvalues -- 0.94263 0.95117 0.97700 0.99816 1.04353 Alpha virt. eigenvalues -- 1.07946 1.12512 1.12550 1.16822 1.18560 Alpha virt. eigenvalues -- 1.19916 1.21403 1.23624 1.30991 1.32987 Alpha virt. eigenvalues -- 1.36183 1.42397 1.47250 1.47488 1.50909 Alpha virt. eigenvalues -- 1.55783 1.62938 1.63629 1.67940 1.68590 Alpha virt. eigenvalues -- 1.70153 1.72052 1.74466 1.75274 1.76013 Alpha virt. eigenvalues -- 1.79421 1.83405 1.85590 1.85875 1.90115 Alpha virt. eigenvalues -- 1.91497 1.93595 1.99815 2.00712 2.01702 Alpha virt. eigenvalues -- 2.02115 2.03970 2.06116 2.06159 2.10295 Alpha virt. eigenvalues -- 2.13408 2.14867 2.16587 2.16932 2.22911 Alpha virt. eigenvalues -- 2.23949 2.29058 2.33861 2.36195 2.36712 Alpha virt. eigenvalues -- 2.40170 2.41514 2.43763 2.44635 2.46905 Alpha virt. eigenvalues -- 2.49127 2.55271 2.57193 2.59922 2.66375 Alpha virt. eigenvalues -- 2.66666 2.69900 2.70388 2.72674 2.78598 Alpha virt. eigenvalues -- 2.82403 2.82846 2.87726 2.91934 2.95988 Alpha virt. eigenvalues -- 2.98981 3.18335 4.01734 4.17584 4.22870 Alpha virt. eigenvalues -- 4.26003 4.28977 4.37108 4.43402 4.55085 Alpha virt. eigenvalues -- 4.56624 4.71566 5.03262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934295 0.220224 -0.061667 0.311160 0.365899 0.006389 2 O 0.220224 8.266563 0.260625 -0.037572 -0.044878 -0.029818 3 C -0.061667 0.260625 4.658631 -0.061652 0.003882 0.373082 4 C 0.311160 -0.037572 -0.061652 4.934142 -0.049017 0.006384 5 H 0.365899 -0.044878 0.003882 -0.049017 0.644546 -0.000487 6 H 0.006389 -0.029818 0.373082 0.006384 -0.000487 0.585071 7 H -0.007671 -0.049746 0.360630 -0.007664 0.005055 -0.062002 8 H -0.049025 0.001683 0.003883 0.365903 -0.004470 -0.000487 9 O -0.037578 -0.059230 0.260554 0.220275 0.001681 -0.029811 10 C 0.358377 -0.042000 0.004042 -0.027548 -0.061120 -0.000026 11 H -0.036871 0.000522 -0.000321 0.005470 -0.005538 0.000013 12 C -0.027535 0.000105 0.004039 0.358363 0.003774 -0.000026 13 H 0.005472 -0.000089 -0.000321 -0.036875 -0.000188 0.000013 14 C -0.036764 0.002164 -0.000091 -0.020007 0.003026 0.000002 15 H 0.002624 -0.000049 0.000002 0.000041 0.000360 0.000000 16 C -0.020019 0.000830 -0.000091 -0.036764 0.001565 0.000002 17 H 0.000041 0.000003 0.000002 0.002622 -0.000001 0.000000 18 C -0.028265 -0.004342 0.001023 -0.027033 0.006481 0.000030 19 H 0.004858 0.000343 0.000002 0.000229 -0.000132 -0.000005 20 H -0.010946 0.012650 -0.000152 0.002253 0.000368 -0.000262 21 C -0.027047 0.001314 0.001023 -0.028262 0.000193 0.000031 22 H 0.000229 0.000003 0.000002 0.004857 0.000013 -0.000005 23 H 0.002255 -0.000039 -0.000152 -0.010955 -0.000016 -0.000263 7 8 9 10 11 12 1 C -0.007671 -0.049025 -0.037578 0.358377 -0.036871 -0.027535 2 O -0.049746 0.001683 -0.059230 -0.042000 0.000522 0.000105 3 C 0.360630 0.003883 0.260554 0.004042 -0.000321 0.004039 4 C -0.007664 0.365903 0.220275 -0.027548 0.005470 0.358363 5 H 0.005055 -0.004470 0.001681 -0.061120 -0.005538 0.003774 6 H -0.062002 -0.000487 -0.029811 -0.000026 0.000013 -0.000026 7 H 0.688947 0.005052 -0.049751 -0.000549 -0.000015 -0.000549 8 H 0.005052 0.644604 -0.044882 0.003775 -0.000188 -0.061154 9 O -0.049751 -0.044882 8.266630 0.000112 -0.000089 -0.042013 10 C -0.000549 0.003775 0.000112 5.031768 0.369476 0.000482 11 H -0.000015 -0.000188 -0.000089 0.369476 0.610731 0.000047 12 C -0.000549 -0.061154 -0.042013 0.000482 0.000047 5.031891 13 H -0.000015 -0.005537 0.000522 0.000047 0.000002 0.369477 14 C 0.000034 0.001564 0.000830 0.359062 -0.035356 -0.049687 15 H 0.000000 -0.000001 0.000003 -0.042994 -0.005850 0.005526 16 C 0.000034 0.003035 0.002164 -0.049710 0.006682 0.359026 17 H 0.000000 0.000360 -0.000049 0.005526 -0.000129 -0.042989 18 C 0.000070 0.000193 0.001311 0.351312 -0.040055 -0.039105 19 H 0.000001 0.000013 0.000003 -0.033006 -0.002673 0.001269 20 H 0.000089 -0.000016 -0.000040 -0.031314 -0.001093 0.000519 21 C 0.000070 0.006484 -0.004353 -0.039096 0.005055 0.351280 22 H 0.000001 -0.000132 0.000343 0.001273 -0.000150 -0.032997 23 H 0.000090 0.000369 0.012666 0.000513 -0.000138 -0.031328 13 14 15 16 17 18 1 C 0.005472 -0.036764 0.002624 -0.020019 0.000041 -0.028265 2 O -0.000089 0.002164 -0.000049 0.000830 0.000003 -0.004342 3 C -0.000321 -0.000091 0.000002 -0.000091 0.000002 0.001023 4 C -0.036875 -0.020007 0.000041 -0.036764 0.002622 -0.027033 5 H -0.000188 0.003026 0.000360 0.001565 -0.000001 0.006481 6 H 0.000013 0.000002 0.000000 0.000002 0.000000 0.000030 7 H -0.000015 0.000034 0.000000 0.000034 0.000000 0.000070 8 H -0.005537 0.001564 -0.000001 0.003035 0.000360 0.000193 9 O 0.000522 0.000830 0.000003 0.002164 -0.000049 0.001311 10 C 0.000047 0.359062 -0.042994 -0.049710 0.005526 0.351312 11 H 0.000002 -0.035356 -0.005850 0.006682 -0.000129 -0.040055 12 C 0.369477 -0.049687 0.005526 0.359026 -0.042989 -0.039105 13 H 0.610735 0.006681 -0.000129 -0.035354 -0.005849 0.005056 14 C 0.006681 4.967358 0.366991 0.655513 -0.047040 -0.027071 15 H -0.000129 0.366991 0.593005 -0.047037 -0.006595 0.003567 16 C -0.035354 0.655513 -0.047037 4.967363 0.366993 -0.032987 17 H -0.005849 -0.047040 -0.006595 0.366993 0.593003 -0.000248 18 C 0.005056 -0.027071 0.003567 -0.032987 -0.000248 5.069543 19 H -0.000150 -0.004233 0.000484 0.002264 -0.000013 0.366620 20 H -0.000138 0.004782 -0.000177 0.001037 0.000017 0.363133 21 C -0.040058 -0.032992 -0.000248 -0.027049 0.003568 0.361951 22 H -0.002679 0.002262 -0.000013 -0.004231 0.000483 -0.031275 23 H -0.001089 0.001036 0.000017 0.004781 -0.000177 -0.029602 19 20 21 22 23 1 C 0.004858 -0.010946 -0.027047 0.000229 0.002255 2 O 0.000343 0.012650 0.001314 0.000003 -0.000039 3 C 0.000002 -0.000152 0.001023 0.000002 -0.000152 4 C 0.000229 0.002253 -0.028262 0.004857 -0.010955 5 H -0.000132 0.000368 0.000193 0.000013 -0.000016 6 H -0.000005 -0.000262 0.000031 -0.000005 -0.000263 7 H 0.000001 0.000089 0.000070 0.000001 0.000090 8 H 0.000013 -0.000016 0.006484 -0.000132 0.000369 9 O 0.000003 -0.000040 -0.004353 0.000343 0.012666 10 C -0.033006 -0.031314 -0.039096 0.001273 0.000513 11 H -0.002673 -0.001093 0.005055 -0.000150 -0.000138 12 C 0.001269 0.000519 0.351280 -0.032997 -0.031328 13 H -0.000150 -0.000138 -0.040058 -0.002679 -0.001089 14 C -0.004233 0.004782 -0.032992 0.002262 0.001036 15 H 0.000484 -0.000177 -0.000248 -0.000013 0.000017 16 C 0.002264 0.001037 -0.027049 -0.004231 0.004781 17 H -0.000013 0.000017 0.003568 0.000483 -0.000177 18 C 0.366620 0.363133 0.361951 -0.031275 -0.029602 19 H 0.601944 -0.035788 -0.031276 -0.010891 0.004245 20 H -0.035788 0.571580 -0.029597 0.004243 -0.008233 21 C -0.031276 -0.029597 5.069594 0.366619 0.363133 22 H -0.010891 0.004243 0.366619 0.601945 -0.035790 23 H 0.004245 -0.008233 0.363133 -0.035790 0.571577 Mulliken charges: 1 1 C 0.131565 2 O -0.499266 3 C 0.193028 4 C 0.131650 5 H 0.129005 6 H 0.152175 7 H 0.117891 8 H 0.128975 9 O -0.499300 10 C -0.158401 11 H 0.130470 12 C -0.158415 13 H 0.130468 14 C -0.118062 15 H 0.130473 16 C -0.118047 17 H 0.130471 18 C -0.270307 19 H 0.135894 20 H 0.157085 21 C -0.270338 22 H 0.135890 23 H 0.157097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260571 2 O -0.499266 3 C 0.463093 4 C 0.260625 9 O -0.499300 10 C -0.027931 12 C -0.027947 14 C 0.012411 16 C 0.012424 18 C 0.022672 21 C 0.022648 Electronic spatial extent (au): = 1343.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8130 Y= -0.0005 Z= -0.8178 Tot= 1.1532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3948 YY= -66.6242 ZZ= -63.8137 XY= -0.0011 XZ= 0.2814 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8828 YY= -2.3466 ZZ= 0.4639 XY= -0.0011 XZ= 0.2814 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3847 YYY= 0.0007 ZZZ= 1.2580 XYY= -8.3540 XXY= -0.0045 XXZ= -1.2243 XZZ= 6.8466 YZZ= -0.0019 YYZ= -2.5728 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3773 YYYY= -445.0017 ZZZZ= -377.4667 XXXY= -0.0096 XXXZ= 20.0468 YYYX= -0.0026 YYYZ= 0.0015 ZZZX= -0.4648 ZZZY= 0.0032 XXYY= -240.4082 XXZZ= -208.1251 YYZZ= -134.8996 XXYZ= 0.0005 YYXZ= 3.1082 ZZXY= -0.0008 N-N= 6.754334361255D+02 E-N=-2.516182092669D+03 KE= 4.960211598331D+02 1\1\GINC-CX1-102-17-2\FOpt\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\31-Oct- 2017\0\\# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine\\Title Card Required\\0,1\C,-4.0623722178,1.3324201649,0.1472524 95\O,-2.6505834399,1.4322164074,0.355827999\C,-2.2960885325,2.73618638 88,-0.0470308051\C,-4.5527862313,2.8159463915,0.1234517163\H,-4.258407 863,0.8335706508,-0.8108622949\H,-1.3899889026,3.0443573645,0.48142518 87\H,-2.1326313954,2.7726421523,-1.1399979747\H,-4.9986581792,3.071576 193,-0.8466777798\O,-3.36179416,3.5832521122,0.3210362905\C,-4.7605306 539,0.5745962901,1.2968153321\H,-4.4507016883,-0.4748311349,1.30312338 \C,-5.5759004139,3.041164207,1.257432848\H,-5.952491603,4.0682008015,1 .230569255\C,-6.2509182306,0.7414162437,1.0731756527\H,-6.9102370045,- 0.1160265022,0.9670857765\C,-6.671187509,2.0127173462,1.0529264988\H,- 7.7105603651,2.3048773045,0.9284671144\C,-4.3943313593,1.2673500771,2. 6401847695\H,-4.8590028365,0.7127379449,3.4616169014\H,-3.3111115608,1 .2165751705,2.7787367418\C,-4.8815471309,2.7421665698,2.6164677647\H,- 5.5925887164,2.9346155529,3.4261973315\H,-4.0429208662,3.4320399235,2. 7427345386\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.5880744\RMSD=8. 365e-09\RMSF=1.618e-05\Dipole=-0.4018978,-0.1357174,-0.1609029\Quadrup ole=1.0721552,-1.4390781,0.366923,0.9269192,-0.2562536,-0.0498387\PG=C 01 [X(C9H12O2)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 1 hours 14 minutes 25.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 19:47:54 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=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; 1/10=4,30=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,-4.0623722178,1.3324201649,0.147252495 O,0,-2.6505834399,1.4322164074,0.355827999 C,0,-2.2960885325,2.7361863888,-0.0470308051 C,0,-4.5527862313,2.8159463915,0.1234517163 H,0,-4.258407863,0.8335706508,-0.8108622949 H,0,-1.3899889026,3.0443573645,0.4814251887 H,0,-2.1326313954,2.7726421523,-1.1399979747 H,0,-4.9986581792,3.071576193,-0.8466777798 O,0,-3.36179416,3.5832521122,0.3210362905 C,0,-4.7605306539,0.5745962901,1.2968153321 H,0,-4.4507016883,-0.4748311349,1.30312338 C,0,-5.5759004139,3.041164207,1.257432848 H,0,-5.952491603,4.0682008015,1.230569255 C,0,-6.2509182306,0.7414162437,1.0731756527 H,0,-6.9102370045,-0.1160265022,0.9670857765 C,0,-6.671187509,2.0127173462,1.0529264988 H,0,-7.7105603651,2.3048773045,0.9284671144 C,0,-4.3943313593,1.2673500771,2.6401847695 H,0,-4.8590028365,0.7127379449,3.4616169014 H,0,-3.3111115608,1.2165751705,2.7787367418 C,0,-4.8815471309,2.7421665698,2.6164677647 H,0,-5.5925887164,2.9346155529,3.4261973315 H,0,-4.0429208662,3.4320399235,2.7427345386 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5627 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5438 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0933 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1057 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4102 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4305 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.5438 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5163 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.5552 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0942 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.5163 calculate D2E/DX2 analytically ! ! R17 R(12,21) 1.5552 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0868 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.3391 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0868 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0947 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.0932 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5534 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0947 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.2232 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.5819 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 111.8374 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.2259 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 109.5996 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 110.2465 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.7209 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.3252 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 110.4909 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.9126 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 110.2417 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 109.3202 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 110.4811 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 111.221 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 104.2314 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 109.59 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 109.5904 calculate D2E/DX2 analytically ! ! A18 A(8,4,12) 110.24 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 111.8425 calculate D2E/DX2 analytically ! ! A20 A(3,9,4) 105.7202 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 110.3061 calculate D2E/DX2 analytically ! ! A22 A(1,10,14) 106.301 calculate D2E/DX2 analytically ! ! A23 A(1,10,18) 108.5461 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 112.6238 calculate D2E/DX2 analytically ! ! A25 A(11,10,18) 110.8274 calculate D2E/DX2 analytically ! ! A26 A(14,10,18) 108.0497 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 110.3021 calculate D2E/DX2 analytically ! ! A28 A(4,12,16) 106.3015 calculate D2E/DX2 analytically ! ! A29 A(4,12,21) 108.5394 calculate D2E/DX2 analytically ! ! A30 A(13,12,16) 112.6248 calculate D2E/DX2 analytically ! ! A31 A(13,12,21) 110.8285 calculate D2E/DX2 analytically ! ! A32 A(16,12,21) 108.0576 calculate D2E/DX2 analytically ! ! A33 A(10,14,15) 121.5937 calculate D2E/DX2 analytically ! ! A34 A(10,14,16) 114.5293 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 123.8573 calculate D2E/DX2 analytically ! ! A36 A(12,16,14) 114.53 calculate D2E/DX2 analytically ! ! A37 A(12,16,17) 121.5961 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 123.8544 calculate D2E/DX2 analytically ! ! A39 A(10,18,19) 108.8173 calculate D2E/DX2 analytically ! ! A40 A(10,18,20) 108.7899 calculate D2E/DX2 analytically ! ! A41 A(10,18,21) 109.6254 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 107.5761 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 111.0599 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.9042 calculate D2E/DX2 analytically ! ! A45 A(12,21,18) 109.6284 calculate D2E/DX2 analytically ! ! A46 A(12,21,22) 108.8207 calculate D2E/DX2 analytically ! ! A47 A(12,21,23) 108.7905 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 111.0604 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.9011 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 107.5718 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -21.1981 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 97.9185 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -139.517 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 118.0159 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 0.0107 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -119.836 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.023 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -117.9821 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 122.1712 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -122.1432 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 119.8517 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,12) 0.005 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -66.8355 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) 170.7825 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,18) 54.7671 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 178.0984 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,14) 55.7163 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,18) -60.2991 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 55.3492 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,14) -67.0328 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,18) 176.9518 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 154.2809 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -84.2219 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) 36.0463 calculate D2E/DX2 analytically ! ! D25 D(2,3,9,4) -36.0388 calculate D2E/DX2 analytically ! ! D26 D(6,3,9,4) -154.2766 calculate D2E/DX2 analytically ! ! D27 D(7,3,9,4) 84.2357 calculate D2E/DX2 analytically ! ! D28 D(1,4,9,3) 21.1782 calculate D2E/DX2 analytically ! ! D29 D(8,4,9,3) -97.9414 calculate D2E/DX2 analytically ! ! D30 D(12,4,9,3) 139.493 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,13) -178.1034 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,16) -55.7222 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,21) 60.2994 calculate D2E/DX2 analytically ! ! D34 D(8,4,12,13) -55.3711 calculate D2E/DX2 analytically ! ! D35 D(8,4,12,16) 67.0101 calculate D2E/DX2 analytically ! ! D36 D(8,4,12,21) -176.9683 calculate D2E/DX2 analytically ! ! D37 D(9,4,12,13) 66.8233 calculate D2E/DX2 analytically ! ! D38 D(9,4,12,16) -170.7954 calculate D2E/DX2 analytically ! ! D39 D(9,4,12,21) -54.7739 calculate D2E/DX2 analytically ! ! D40 D(1,10,14,15) 122.7198 calculate D2E/DX2 analytically ! ! D41 D(1,10,14,16) -58.8339 calculate D2E/DX2 analytically ! ! D42 D(11,10,14,15) 1.8168 calculate D2E/DX2 analytically ! ! D43 D(11,10,14,16) -179.7369 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,15) -120.931 calculate D2E/DX2 analytically ! ! D45 D(18,10,14,16) 57.5154 calculate D2E/DX2 analytically ! ! D46 D(1,10,18,19) -178.0594 calculate D2E/DX2 analytically ! ! D47 D(1,10,18,20) -61.1282 calculate D2E/DX2 analytically ! ! D48 D(1,10,18,21) 60.3019 calculate D2E/DX2 analytically ! ! D49 D(11,10,18,19) -56.7768 calculate D2E/DX2 analytically ! ! D50 D(11,10,18,20) 60.1544 calculate D2E/DX2 analytically ! ! D51 D(11,10,18,21) -178.4155 calculate D2E/DX2 analytically ! ! D52 D(14,10,18,19) 67.0611 calculate D2E/DX2 analytically ! ! D53 D(14,10,18,20) -176.0077 calculate D2E/DX2 analytically ! ! D54 D(14,10,18,21) -54.5776 calculate D2E/DX2 analytically ! ! D55 D(4,12,16,14) 58.832 calculate D2E/DX2 analytically ! ! D56 D(4,12,16,17) -122.7143 calculate D2E/DX2 analytically ! ! D57 D(13,12,16,14) 179.731 calculate D2E/DX2 analytically ! ! D58 D(13,12,16,17) -1.8152 calculate D2E/DX2 analytically ! ! D59 D(21,12,16,14) -57.5135 calculate D2E/DX2 analytically ! ! D60 D(21,12,16,17) 120.9402 calculate D2E/DX2 analytically ! ! D61 D(4,12,21,18) -60.3367 calculate D2E/DX2 analytically ! ! D62 D(4,12,21,22) 178.0202 calculate D2E/DX2 analytically ! ! D63 D(4,12,21,23) 61.0918 calculate D2E/DX2 analytically ! ! D64 D(13,12,21,18) 178.3892 calculate D2E/DX2 analytically ! ! D65 D(13,12,21,22) 56.7461 calculate D2E/DX2 analytically ! ! D66 D(13,12,21,23) -60.1823 calculate D2E/DX2 analytically ! ! D67 D(16,12,21,18) 54.5441 calculate D2E/DX2 analytically ! ! D68 D(16,12,21,22) -67.0991 calculate D2E/DX2 analytically ! ! D69 D(16,12,21,23) 175.9726 calculate D2E/DX2 analytically ! ! D70 D(10,14,16,12) 0.0041 calculate D2E/DX2 analytically ! ! D71 D(10,14,16,17) -178.4099 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,12) 178.4105 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.0036 calculate D2E/DX2 analytically ! ! D74 D(10,18,21,12) 0.0222 calculate D2E/DX2 analytically ! ! D75 D(10,18,21,22) 120.3111 calculate D2E/DX2 analytically ! ! D76 D(10,18,21,23) -120.1278 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,12) -120.2603 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0286 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) 119.5897 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,12) 120.1715 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) -119.5396 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0214 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.062372 1.332420 0.147252 2 8 0 -2.650583 1.432216 0.355828 3 6 0 -2.296089 2.736186 -0.047031 4 6 0 -4.552786 2.815946 0.123452 5 1 0 -4.258408 0.833571 -0.810862 6 1 0 -1.389989 3.044357 0.481425 7 1 0 -2.132631 2.772642 -1.139998 8 1 0 -4.998658 3.071576 -0.846678 9 8 0 -3.361794 3.583252 0.321036 10 6 0 -4.760531 0.574596 1.296815 11 1 0 -4.450702 -0.474831 1.303123 12 6 0 -5.575900 3.041164 1.257433 13 1 0 -5.952492 4.068201 1.230569 14 6 0 -6.250918 0.741416 1.073176 15 1 0 -6.910237 -0.116027 0.967086 16 6 0 -6.671188 2.012717 1.052926 17 1 0 -7.710560 2.304877 0.928467 18 6 0 -4.394331 1.267350 2.640185 19 1 0 -4.859003 0.712738 3.461617 20 1 0 -3.311112 1.216575 2.778737 21 6 0 -4.881547 2.742167 2.616468 22 1 0 -5.592589 2.934616 3.426197 23 1 0 -4.042921 3.432040 2.742735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430598 0.000000 3 C 2.264523 1.410071 0.000000 4 C 1.562665 2.363701 2.264533 0.000000 5 H 1.097846 2.074763 2.837972 2.211202 0.000000 6 H 3.191243 2.050335 1.093276 3.191176 3.845180 7 H 2.730413 2.074249 1.105724 2.730445 2.896076 8 H 2.211152 3.105958 2.838275 1.097861 2.357525 9 O 2.363737 2.265830 1.410221 1.430475 3.105778 10 C 1.543767 2.464315 3.542862 2.538423 2.182086 11 H 2.180136 2.788301 4.095840 3.497322 2.493557 12 C 2.538321 3.458191 3.542852 1.543826 3.299561 13 H 3.497231 4.314648 4.095828 2.180143 4.183323 14 C 2.448745 3.735533 4.568878 2.844170 2.743755 15 H 3.298554 4.573329 5.518507 3.855614 3.330921 16 C 2.844111 4.121673 4.568895 2.448821 3.268884 17 H 3.855547 5.166509 5.518526 3.298603 4.136105 18 C 2.515779 2.878563 3.712308 2.959257 3.480857 19 H 3.464627 3.878233 4.793066 3.957348 4.316178 20 H 2.739073 2.520572 3.365182 3.339204 3.732196 21 C 2.958962 3.435646 3.711988 2.515682 3.972107 22 H 3.957281 4.509963 4.792661 3.464592 4.913970 23 H 3.338459 3.411044 3.364287 2.738645 4.407553 6 7 8 9 10 6 H 0.000000 7 H 1.803985 0.000000 8 H 3.845399 2.896465 0.000000 9 O 2.050402 2.074259 2.074775 0.000000 10 C 4.257362 4.204203 3.299421 3.458413 0.000000 11 H 4.735804 4.678501 4.183169 4.314888 1.094227 12 C 4.257235 4.204269 2.182067 2.464339 2.598141 13 H 4.735600 4.678610 2.493595 2.788214 3.691941 14 C 5.411316 5.097480 3.268583 4.121745 1.516278 15 H 6.379423 5.967388 4.135781 5.166574 2.281867 16 C 5.411280 5.097538 2.743544 3.735549 2.403806 17 H 6.379365 5.967465 3.330673 4.573290 3.439801 18 C 4.104153 4.655209 3.972235 3.436275 1.555201 19 H 5.133425 5.731594 4.913759 4.510513 2.171439 20 H 3.508438 4.377972 4.408228 3.412334 2.170033 21 C 4.103743 4.654944 3.480747 2.878555 2.540569 22 H 5.132794 5.731290 4.316129 3.878041 3.285769 23 H 3.507402 4.377171 3.731923 2.520203 3.281864 11 12 13 14 15 11 H 0.000000 12 C 3.691935 0.000000 13 H 4.785371 1.094233 0.000000 14 C 2.184700 2.403839 3.343849 0.000000 15 H 2.508182 3.439856 4.300518 1.086814 0.000000 16 C 3.343808 1.516305 2.184741 1.339120 2.143843 17 H 4.300445 2.281909 2.508263 2.143806 2.550056 18 C 2.196840 2.540576 3.501377 2.485767 3.323067 19 H 2.497223 3.285413 4.175215 2.764580 3.334231 20 H 2.517331 3.282188 4.183955 3.431789 4.244009 21 C 3.501368 1.555153 2.196817 2.874009 3.873669 22 H 4.175605 2.171444 2.497064 3.283326 4.133986 23 H 4.183588 2.170007 2.517500 3.860328 4.895223 16 17 18 19 20 16 C 0.000000 17 H 1.086804 0.000000 18 C 2.873854 3.873476 0.000000 19 H 3.282644 4.133175 1.094653 0.000000 20 H 3.860359 4.895207 1.093225 1.765261 0.000000 21 C 2.485874 3.323234 1.553392 2.198492 2.195456 22 H 2.765083 3.334821 2.198502 2.340116 2.928482 23 H 3.431867 4.244248 2.195424 2.928717 2.333479 21 22 23 21 C 0.000000 22 H 1.094659 0.000000 23 H 1.093235 1.765226 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478216 -0.781220 -0.718000 2 8 0 1.643537 -1.132933 0.033621 3 6 0 2.482197 -0.000193 -0.009395 4 6 0 0.478369 0.781446 -0.717792 5 1 0 0.564337 -1.178563 -1.737787 6 1 0 3.135502 -0.000222 0.867215 7 1 0 3.085428 -0.000171 -0.936075 8 1 0 0.564163 1.178961 -1.737557 9 8 0 1.643758 1.132897 0.033613 10 6 0 -0.813744 -1.299031 -0.050220 11 1 0 -0.841643 -2.392636 -0.074334 12 6 0 -0.813557 1.299110 -0.049698 13 1 0 -0.841296 2.392735 -0.073390 14 6 0 -1.966317 -0.669308 -0.807929 15 1 0 -2.733956 -1.274657 -1.282743 16 6 0 -1.966256 0.669812 -0.807621 17 1 0 -2.733828 1.275399 -1.282217 18 6 0 -0.857207 -0.776937 1.414081 19 1 0 -1.754414 -1.170121 1.902641 20 1 0 0.010125 -1.167356 1.953013 21 6 0 -0.856754 0.776455 1.414361 22 1 0 -1.753491 1.169995 1.903510 23 1 0 0.011033 1.166123 1.953125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0484413 1.1562665 1.0539596 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 675.4334361255 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= 6.90D-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= 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) = -500.588074421 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 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= 7.54D+01 4.71D+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= 1.35D+01 9.49D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.00D-01 4.18D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.81D-04 2.32D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.86D-07 9.32D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.82D-10 2.17D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.00D-13 6.95D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.38D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 88.11 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 -- -19.15228 -19.15227 -10.27709 -10.23655 -10.23638 Alpha occ. eigenvalues -- -10.19199 -10.19196 -10.18452 -10.18368 -10.17641 Alpha occ. eigenvalues -- -10.17623 -1.08575 -0.99240 -0.86134 -0.74891 Alpha occ. eigenvalues -- -0.74673 -0.73740 -0.64056 -0.61112 -0.59706 Alpha occ. eigenvalues -- -0.58525 -0.52888 -0.49675 -0.48919 -0.48380 Alpha occ. eigenvalues -- -0.46890 -0.45331 -0.42660 -0.39994 -0.39772 Alpha occ. eigenvalues -- -0.39008 -0.38206 -0.36773 -0.34784 -0.34394 Alpha occ. eigenvalues -- -0.31395 -0.30225 -0.29671 -0.26345 -0.26338 Alpha occ. eigenvalues -- -0.24473 Alpha virt. eigenvalues -- 0.01307 0.08692 0.10960 0.11925 0.13034 Alpha virt. eigenvalues -- 0.13513 0.13858 0.14565 0.15334 0.17152 Alpha virt. eigenvalues -- 0.17617 0.17779 0.18264 0.20589 0.20723 Alpha virt. eigenvalues -- 0.22046 0.23206 0.23430 0.24246 0.24579 Alpha virt. eigenvalues -- 0.24797 0.27781 0.31874 0.34510 0.38814 Alpha virt. eigenvalues -- 0.43217 0.48587 0.51091 0.52160 0.52969 Alpha virt. eigenvalues -- 0.54383 0.55780 0.58171 0.59785 0.59845 Alpha virt. eigenvalues -- 0.61006 0.62353 0.63168 0.63779 0.66713 Alpha virt. eigenvalues -- 0.67359 0.68298 0.71249 0.71430 0.75739 Alpha virt. eigenvalues -- 0.77904 0.80830 0.80867 0.83408 0.83645 Alpha virt. eigenvalues -- 0.84627 0.85217 0.85617 0.86581 0.86833 Alpha virt. eigenvalues -- 0.87947 0.88529 0.89830 0.90602 0.91313 Alpha virt. eigenvalues -- 0.94263 0.95117 0.97700 0.99816 1.04353 Alpha virt. eigenvalues -- 1.07946 1.12512 1.12550 1.16822 1.18560 Alpha virt. eigenvalues -- 1.19916 1.21403 1.23624 1.30991 1.32987 Alpha virt. eigenvalues -- 1.36183 1.42397 1.47250 1.47488 1.50909 Alpha virt. eigenvalues -- 1.55783 1.62938 1.63628 1.67940 1.68590 Alpha virt. eigenvalues -- 1.70153 1.72052 1.74466 1.75274 1.76013 Alpha virt. eigenvalues -- 1.79421 1.83405 1.85590 1.85875 1.90115 Alpha virt. eigenvalues -- 1.91497 1.93595 1.99815 2.00712 2.01702 Alpha virt. eigenvalues -- 2.02115 2.03970 2.06116 2.06159 2.10295 Alpha virt. eigenvalues -- 2.13408 2.14867 2.16587 2.16932 2.22911 Alpha virt. eigenvalues -- 2.23949 2.29058 2.33861 2.36195 2.36712 Alpha virt. eigenvalues -- 2.40170 2.41514 2.43763 2.44635 2.46905 Alpha virt. eigenvalues -- 2.49127 2.55271 2.57193 2.59922 2.66375 Alpha virt. eigenvalues -- 2.66666 2.69900 2.70388 2.72674 2.78598 Alpha virt. eigenvalues -- 2.82403 2.82846 2.87726 2.91934 2.95988 Alpha virt. eigenvalues -- 2.98981 3.18335 4.01734 4.17584 4.22870 Alpha virt. eigenvalues -- 4.26003 4.28977 4.37108 4.43402 4.55085 Alpha virt. eigenvalues -- 4.56624 4.71566 5.03262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.934296 0.220224 -0.061668 0.311160 0.365899 0.006389 2 O 0.220224 8.266562 0.260625 -0.037572 -0.044878 -0.029818 3 C -0.061668 0.260625 4.658631 -0.061652 0.003882 0.373082 4 C 0.311160 -0.037572 -0.061652 4.934141 -0.049017 0.006384 5 H 0.365899 -0.044878 0.003882 -0.049017 0.644546 -0.000487 6 H 0.006389 -0.029818 0.373082 0.006384 -0.000487 0.585071 7 H -0.007671 -0.049746 0.360630 -0.007664 0.005055 -0.062002 8 H -0.049025 0.001683 0.003883 0.365903 -0.004470 -0.000487 9 O -0.037578 -0.059230 0.260554 0.220275 0.001681 -0.029811 10 C 0.358377 -0.042000 0.004042 -0.027548 -0.061120 -0.000026 11 H -0.036871 0.000522 -0.000321 0.005470 -0.005538 0.000013 12 C -0.027535 0.000105 0.004039 0.358363 0.003774 -0.000026 13 H 0.005472 -0.000089 -0.000321 -0.036875 -0.000188 0.000013 14 C -0.036764 0.002164 -0.000091 -0.020007 0.003026 0.000002 15 H 0.002624 -0.000049 0.000002 0.000041 0.000360 0.000000 16 C -0.020019 0.000830 -0.000091 -0.036764 0.001565 0.000002 17 H 0.000041 0.000003 0.000002 0.002622 -0.000001 0.000000 18 C -0.028265 -0.004342 0.001023 -0.027033 0.006481 0.000030 19 H 0.004858 0.000343 0.000002 0.000229 -0.000132 -0.000005 20 H -0.010946 0.012650 -0.000152 0.002253 0.000368 -0.000262 21 C -0.027047 0.001314 0.001023 -0.028262 0.000193 0.000031 22 H 0.000229 0.000003 0.000002 0.004857 0.000013 -0.000005 23 H 0.002255 -0.000039 -0.000152 -0.010955 -0.000016 -0.000263 7 8 9 10 11 12 1 C -0.007671 -0.049025 -0.037578 0.358377 -0.036871 -0.027535 2 O -0.049746 0.001683 -0.059230 -0.042000 0.000522 0.000105 3 C 0.360630 0.003883 0.260554 0.004042 -0.000321 0.004039 4 C -0.007664 0.365903 0.220275 -0.027548 0.005470 0.358363 5 H 0.005055 -0.004470 0.001681 -0.061120 -0.005538 0.003774 6 H -0.062002 -0.000487 -0.029811 -0.000026 0.000013 -0.000026 7 H 0.688947 0.005052 -0.049751 -0.000549 -0.000015 -0.000549 8 H 0.005052 0.644604 -0.044882 0.003775 -0.000188 -0.061154 9 O -0.049751 -0.044882 8.266631 0.000112 -0.000089 -0.042013 10 C -0.000549 0.003775 0.000112 5.031769 0.369476 0.000482 11 H -0.000015 -0.000188 -0.000089 0.369476 0.610731 0.000047 12 C -0.000549 -0.061154 -0.042013 0.000482 0.000047 5.031891 13 H -0.000015 -0.005537 0.000522 0.000047 0.000002 0.369477 14 C 0.000034 0.001564 0.000830 0.359062 -0.035356 -0.049687 15 H 0.000000 -0.000001 0.000003 -0.042994 -0.005850 0.005526 16 C 0.000034 0.003035 0.002164 -0.049710 0.006682 0.359026 17 H 0.000000 0.000360 -0.000049 0.005526 -0.000129 -0.042989 18 C 0.000070 0.000193 0.001311 0.351312 -0.040055 -0.039105 19 H 0.000001 0.000013 0.000003 -0.033006 -0.002673 0.001269 20 H 0.000089 -0.000016 -0.000040 -0.031314 -0.001093 0.000519 21 C 0.000070 0.006484 -0.004353 -0.039096 0.005055 0.351280 22 H 0.000001 -0.000132 0.000343 0.001273 -0.000150 -0.032997 23 H 0.000090 0.000369 0.012666 0.000513 -0.000138 -0.031328 13 14 15 16 17 18 1 C 0.005472 -0.036764 0.002624 -0.020019 0.000041 -0.028265 2 O -0.000089 0.002164 -0.000049 0.000830 0.000003 -0.004342 3 C -0.000321 -0.000091 0.000002 -0.000091 0.000002 0.001023 4 C -0.036875 -0.020007 0.000041 -0.036764 0.002622 -0.027033 5 H -0.000188 0.003026 0.000360 0.001565 -0.000001 0.006481 6 H 0.000013 0.000002 0.000000 0.000002 0.000000 0.000030 7 H -0.000015 0.000034 0.000000 0.000034 0.000000 0.000070 8 H -0.005537 0.001564 -0.000001 0.003035 0.000360 0.000193 9 O 0.000522 0.000830 0.000003 0.002164 -0.000049 0.001311 10 C 0.000047 0.359062 -0.042994 -0.049710 0.005526 0.351312 11 H 0.000002 -0.035356 -0.005850 0.006682 -0.000129 -0.040055 12 C 0.369477 -0.049687 0.005526 0.359026 -0.042989 -0.039105 13 H 0.610735 0.006681 -0.000129 -0.035354 -0.005849 0.005056 14 C 0.006681 4.967359 0.366991 0.655513 -0.047040 -0.027071 15 H -0.000129 0.366991 0.593005 -0.047037 -0.006595 0.003567 16 C -0.035354 0.655513 -0.047037 4.967362 0.366993 -0.032987 17 H -0.005849 -0.047040 -0.006595 0.366993 0.593004 -0.000248 18 C 0.005056 -0.027071 0.003567 -0.032987 -0.000248 5.069543 19 H -0.000150 -0.004233 0.000484 0.002264 -0.000013 0.366620 20 H -0.000138 0.004782 -0.000177 0.001037 0.000017 0.363133 21 C -0.040058 -0.032992 -0.000248 -0.027049 0.003568 0.361951 22 H -0.002679 0.002262 -0.000013 -0.004231 0.000483 -0.031275 23 H -0.001089 0.001036 0.000017 0.004781 -0.000177 -0.029602 19 20 21 22 23 1 C 0.004858 -0.010946 -0.027047 0.000229 0.002255 2 O 0.000343 0.012650 0.001314 0.000003 -0.000039 3 C 0.000002 -0.000152 0.001023 0.000002 -0.000152 4 C 0.000229 0.002253 -0.028262 0.004857 -0.010955 5 H -0.000132 0.000368 0.000193 0.000013 -0.000016 6 H -0.000005 -0.000262 0.000031 -0.000005 -0.000263 7 H 0.000001 0.000089 0.000070 0.000001 0.000090 8 H 0.000013 -0.000016 0.006484 -0.000132 0.000369 9 O 0.000003 -0.000040 -0.004353 0.000343 0.012666 10 C -0.033006 -0.031314 -0.039096 0.001273 0.000513 11 H -0.002673 -0.001093 0.005055 -0.000150 -0.000138 12 C 0.001269 0.000519 0.351280 -0.032997 -0.031328 13 H -0.000150 -0.000138 -0.040058 -0.002679 -0.001089 14 C -0.004233 0.004782 -0.032992 0.002262 0.001036 15 H 0.000484 -0.000177 -0.000248 -0.000013 0.000017 16 C 0.002264 0.001037 -0.027049 -0.004231 0.004781 17 H -0.000013 0.000017 0.003568 0.000483 -0.000177 18 C 0.366620 0.363133 0.361951 -0.031275 -0.029602 19 H 0.601944 -0.035788 -0.031276 -0.010891 0.004245 20 H -0.035788 0.571579 -0.029597 0.004243 -0.008233 21 C -0.031276 -0.029597 5.069595 0.366619 0.363133 22 H -0.010891 0.004243 0.366619 0.601945 -0.035790 23 H 0.004245 -0.008233 0.363133 -0.035790 0.571577 Mulliken charges: 1 1 C 0.131565 2 O -0.499266 3 C 0.193028 4 C 0.131651 5 H 0.129005 6 H 0.152175 7 H 0.117890 8 H 0.128975 9 O -0.499300 10 C -0.158402 11 H 0.130470 12 C -0.158415 13 H 0.130468 14 C -0.118063 15 H 0.130473 16 C -0.118046 17 H 0.130471 18 C -0.270307 19 H 0.135894 20 H 0.157085 21 C -0.270339 22 H 0.135890 23 H 0.157097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260570 2 O -0.499266 3 C 0.463093 4 C 0.260626 9 O -0.499300 10 C -0.027932 12 C -0.027947 14 C 0.012410 16 C 0.012425 18 C 0.022672 21 C 0.022648 APT charges: 1 1 C 0.416528 2 O -0.700945 3 C 0.872376 4 C 0.416548 5 H -0.084141 6 H -0.045861 7 H -0.125527 8 H -0.084167 9 O -0.700903 10 C 0.068101 11 H -0.048060 12 C 0.068098 13 H -0.048062 14 C -0.029361 15 H 0.007283 16 C -0.029373 17 H 0.007283 18 C 0.073696 19 H -0.042994 20 H -0.010604 21 C 0.073662 22 H -0.043005 23 H -0.010573 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.332387 2 O -0.700945 3 C 0.700988 4 C 0.332382 9 O -0.700903 10 C 0.020042 12 C 0.020035 14 C -0.022078 16 C -0.022090 18 C 0.020098 21 C 0.020084 Electronic spatial extent (au): = 1343.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8130 Y= -0.0005 Z= -0.8178 Tot= 1.1532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.3948 YY= -66.6242 ZZ= -63.8137 XY= -0.0011 XZ= 0.2814 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8828 YY= -2.3466 ZZ= 0.4639 XY= -0.0011 XZ= 0.2814 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 24.3847 YYY= 0.0007 ZZZ= 1.2580 XYY= -8.3540 XXY= -0.0045 XXZ= -1.2243 XZZ= 6.8466 YZZ= -0.0019 YYZ= -2.5728 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.3772 YYYY= -445.0017 ZZZZ= -377.4666 XXXY= -0.0096 XXXZ= 20.0468 YYYX= -0.0026 YYYZ= 0.0015 ZZZX= -0.4648 ZZZY= 0.0032 XXYY= -240.4082 XXZZ= -208.1251 YYZZ= -134.8995 XXYZ= 0.0004 YYXZ= 3.1082 ZZXY= -0.0008 N-N= 6.754334361255D+02 E-N=-2.516182097050D+03 KE= 4.960211608490D+02 Exact polarizability: 97.211 -0.001 87.205 4.822 0.002 79.925 Approx polarizability: 129.770 -0.001 142.164 9.951 0.005 115.922 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 --- -8.2854 -2.9328 -0.7027 0.0005 0.0007 0.0011 Low frequencies --- 85.4565 182.0190 253.7528 Diagonal vibrational polarizability: 9.6251107 8.9413082 6.0232900 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 -- 85.4533 182.0187 253.7517 Red. masses -- 4.2443 2.4896 1.9657 Frc consts -- 0.0183 0.0486 0.0746 IR Inten -- 1.3149 1.6962 0.5469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.01 0.01 -0.08 0.00 0.00 0.00 2 8 -0.06 0.10 0.24 -0.04 -0.01 -0.04 0.05 -0.01 -0.09 3 6 0.00 0.03 0.00 -0.05 0.00 0.25 0.00 0.04 0.00 4 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.08 0.00 0.00 0.00 5 1 0.18 -0.09 0.10 0.00 -0.01 -0.07 -0.06 0.01 -0.01 6 1 0.00 0.18 0.00 -0.36 0.00 0.48 0.00 0.00 0.00 7 1 0.00 -0.20 0.00 0.29 0.00 0.47 0.00 0.14 0.00 8 1 -0.18 -0.09 -0.10 0.00 0.01 -0.07 0.06 0.01 0.01 9 8 0.06 0.10 -0.24 -0.04 0.01 -0.04 -0.05 -0.01 0.09 10 6 -0.03 -0.03 -0.07 0.01 0.00 -0.05 0.01 -0.01 0.02 11 1 -0.06 -0.03 -0.14 0.01 0.00 -0.05 0.03 -0.01 0.05 12 6 0.03 -0.03 0.07 0.01 0.00 -0.05 -0.01 -0.01 -0.02 13 1 0.06 -0.03 0.14 0.01 0.00 -0.05 -0.03 -0.01 -0.05 14 6 0.00 0.04 -0.06 -0.05 0.00 0.05 0.02 -0.04 -0.01 15 1 -0.01 0.09 -0.10 -0.10 0.00 0.13 0.03 -0.06 -0.02 16 6 0.00 0.04 0.06 -0.05 0.00 0.05 -0.02 -0.04 0.01 17 1 0.01 0.09 0.10 -0.10 0.00 0.13 -0.03 -0.06 0.02 18 6 -0.12 -0.12 -0.04 0.12 0.00 -0.04 -0.16 0.03 0.01 19 1 -0.26 0.00 -0.19 0.16 0.00 0.03 -0.36 0.23 -0.20 20 1 -0.26 -0.28 0.06 0.16 -0.01 -0.11 -0.37 -0.15 0.23 21 6 0.12 -0.12 0.04 0.12 0.00 -0.04 0.16 0.03 -0.01 22 1 0.26 0.00 0.19 0.16 0.00 0.03 0.36 0.23 0.20 23 1 0.26 -0.28 -0.06 0.16 0.01 -0.11 0.37 -0.15 -0.23 4 5 6 A A A Frequencies -- 297.9486 349.0811 355.3330 Red. masses -- 3.3002 2.4300 4.3721 Frc consts -- 0.1726 0.1745 0.3252 IR Inten -- 8.8345 0.7327 2.6258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.08 0.01 -0.02 0.05 -0.19 0.06 2 8 -0.09 0.03 0.19 0.06 0.01 0.03 0.20 -0.02 -0.02 3 6 -0.07 0.00 -0.10 0.07 0.00 -0.01 0.00 0.18 0.00 4 6 0.01 0.01 0.00 0.08 -0.01 -0.02 -0.05 -0.19 -0.06 5 1 0.17 -0.02 0.01 0.12 0.00 -0.02 0.04 -0.27 0.09 6 1 0.24 0.00 -0.33 0.11 0.00 -0.04 0.00 0.29 0.00 7 1 -0.42 0.00 -0.33 0.03 0.00 -0.04 0.00 0.29 0.00 8 1 0.17 0.02 0.01 0.12 0.00 -0.02 -0.04 -0.27 -0.09 9 8 -0.09 -0.03 0.19 0.06 -0.01 0.03 -0.20 -0.02 0.02 10 6 0.00 -0.01 -0.08 0.04 0.00 -0.07 -0.08 -0.02 0.02 11 1 -0.01 -0.01 -0.08 0.05 0.00 -0.09 -0.31 -0.02 -0.01 12 6 0.00 0.01 -0.08 0.04 0.00 -0.07 0.08 -0.02 -0.02 13 1 -0.01 0.01 -0.08 0.05 0.00 -0.09 0.31 -0.02 0.01 14 6 -0.04 0.00 0.00 -0.10 0.00 0.13 -0.02 0.17 -0.01 15 1 -0.09 0.00 0.07 -0.30 0.00 0.46 -0.06 0.23 -0.03 16 6 -0.04 0.00 0.00 -0.10 0.00 0.13 0.02 0.17 0.01 17 1 -0.09 0.00 0.07 -0.30 0.00 0.46 0.06 0.23 0.03 18 6 0.15 0.00 -0.08 -0.10 0.00 -0.08 0.01 -0.03 0.01 19 1 0.22 0.01 0.04 -0.17 0.00 -0.20 0.07 -0.05 0.12 20 1 0.22 0.00 -0.19 -0.18 0.00 0.05 0.08 -0.01 -0.08 21 6 0.15 0.00 -0.08 -0.10 0.00 -0.08 -0.01 -0.03 -0.01 22 1 0.22 -0.01 0.04 -0.17 0.00 -0.20 -0.07 -0.05 -0.12 23 1 0.22 0.00 -0.19 -0.18 0.00 0.05 -0.08 -0.01 0.08 7 8 9 A A A Frequencies -- 401.6501 490.1662 589.2700 Red. masses -- 4.2865 4.0543 4.2823 Frc consts -- 0.4074 0.5739 0.8761 IR Inten -- 0.0265 0.9948 0.0604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.07 0.03 0.01 0.01 0.11 -0.09 -0.04 -0.02 2 8 -0.04 0.08 -0.05 0.15 -0.02 0.00 -0.06 0.09 -0.05 3 6 0.00 0.06 0.00 0.17 0.00 0.02 0.00 0.08 0.00 4 6 0.09 0.07 -0.03 0.01 -0.01 0.11 0.09 -0.04 0.02 5 1 -0.19 0.04 0.03 0.01 0.04 0.10 -0.10 -0.04 -0.03 6 1 0.00 -0.01 0.00 0.13 0.00 0.04 0.00 -0.04 0.00 7 1 0.00 0.09 0.00 0.21 0.00 0.05 0.00 0.10 0.00 8 1 0.19 0.04 -0.03 0.01 -0.04 0.10 0.10 -0.04 0.03 9 8 0.04 0.08 0.05 0.15 0.02 0.00 0.06 0.09 0.05 10 6 -0.11 -0.04 0.09 -0.17 0.04 -0.01 -0.19 -0.10 -0.04 11 1 -0.05 -0.04 -0.05 -0.21 0.04 -0.02 -0.12 -0.10 0.12 12 6 0.11 -0.04 -0.09 -0.17 -0.04 -0.01 0.19 -0.10 0.04 13 1 0.05 -0.04 0.05 -0.21 -0.04 -0.02 0.12 -0.10 -0.12 14 6 -0.16 0.00 0.20 -0.20 0.00 -0.10 -0.10 -0.13 -0.17 15 1 -0.30 0.04 0.39 -0.11 -0.05 -0.18 -0.14 0.05 -0.33 16 6 0.16 0.00 -0.20 -0.20 0.00 -0.10 0.10 -0.13 0.17 17 1 0.30 0.04 -0.39 -0.11 0.05 -0.18 0.14 0.05 0.33 18 6 -0.03 -0.16 0.08 0.04 0.00 0.00 -0.03 0.09 -0.04 19 1 -0.02 -0.09 0.16 0.20 -0.04 0.26 0.11 0.11 0.22 20 1 -0.01 -0.16 0.05 0.22 0.03 -0.27 0.11 0.10 -0.27 21 6 0.03 -0.16 -0.08 0.04 0.00 0.00 0.03 0.09 0.04 22 1 0.02 -0.09 -0.16 0.20 0.04 0.26 -0.11 0.11 -0.22 23 1 0.01 -0.16 -0.05 0.22 -0.03 -0.27 -0.11 0.10 0.27 10 11 12 A A A Frequencies -- 626.9365 640.9658 714.3457 Red. masses -- 3.5616 5.7960 1.6879 Frc consts -- 0.8248 1.4030 0.5075 IR Inten -- 0.0241 4.5836 35.0311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.11 0.10 0.06 -0.20 0.00 -0.01 -0.05 2 8 -0.03 0.01 -0.04 -0.03 0.09 0.04 0.01 0.06 0.02 3 6 0.00 -0.02 0.00 0.04 0.00 0.00 0.06 0.00 0.00 4 6 0.07 0.05 -0.11 0.10 -0.06 -0.20 0.00 0.01 -0.05 5 1 -0.24 -0.05 0.13 0.12 -0.20 -0.10 0.05 -0.06 -0.03 6 1 0.00 -0.08 0.00 0.07 0.00 -0.03 0.04 0.00 0.02 7 1 0.00 -0.01 0.00 0.00 0.00 -0.03 0.08 0.00 0.02 8 1 0.24 -0.05 -0.13 0.12 0.20 -0.10 0.05 0.06 -0.03 9 8 0.03 0.01 0.04 -0.03 -0.09 0.04 0.01 -0.06 0.02 10 6 -0.02 0.02 0.13 0.04 0.28 0.01 -0.02 -0.05 0.02 11 1 0.01 0.02 -0.04 0.10 0.28 0.05 -0.04 -0.05 0.02 12 6 0.02 0.02 -0.13 0.04 -0.28 0.01 -0.02 0.05 0.02 13 1 -0.01 0.02 0.04 0.10 -0.28 0.05 -0.04 0.05 0.02 14 6 0.15 0.05 -0.13 -0.12 0.01 -0.07 -0.05 0.00 0.11 15 1 0.32 -0.01 -0.32 0.06 -0.18 -0.13 0.35 0.03 -0.56 16 6 -0.15 0.05 0.13 -0.12 -0.01 -0.07 -0.05 0.00 0.11 17 1 -0.32 -0.01 0.32 0.06 0.18 -0.13 0.35 -0.03 -0.56 18 6 -0.01 -0.10 0.14 -0.01 0.04 0.21 0.00 -0.01 -0.06 19 1 0.04 -0.07 0.28 -0.08 -0.05 0.00 -0.05 0.06 -0.10 20 1 0.07 -0.04 0.06 -0.08 -0.10 0.22 -0.05 -0.01 0.03 21 6 0.01 -0.10 -0.14 -0.01 -0.04 0.21 0.00 0.01 -0.06 22 1 -0.04 -0.07 -0.28 -0.08 0.05 0.00 -0.05 -0.06 -0.10 23 1 -0.07 -0.04 -0.06 -0.08 0.10 0.22 -0.05 0.01 0.03 13 14 15 A A A Frequencies -- 740.6468 765.4209 790.7734 Red. masses -- 5.1462 5.0578 3.9327 Frc consts -- 1.6633 1.7459 1.4489 IR Inten -- 2.6159 9.8943 0.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.08 0.01 -0.01 0.20 0.15 -0.06 0.16 0.17 2 8 -0.04 0.32 0.00 0.16 -0.15 0.07 -0.03 0.01 -0.04 3 6 0.20 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 -0.01 4 6 -0.09 -0.08 0.01 0.01 0.20 -0.15 -0.06 -0.16 0.17 5 1 -0.08 0.03 0.03 -0.02 0.16 0.19 -0.19 0.27 0.12 6 1 0.01 0.00 0.14 0.00 0.33 0.00 -0.04 0.00 0.01 7 1 0.45 0.00 0.13 0.00 -0.02 0.00 0.01 0.00 0.01 8 1 -0.08 -0.03 0.03 0.02 0.16 -0.19 -0.19 -0.27 0.12 9 8 -0.04 -0.32 0.00 -0.16 -0.15 -0.07 -0.03 -0.01 -0.04 10 6 -0.02 -0.06 0.00 -0.08 0.10 -0.02 0.08 0.19 0.02 11 1 0.02 -0.06 -0.04 0.22 0.09 -0.05 0.23 0.19 0.02 12 6 -0.02 0.06 0.00 0.08 0.10 0.02 0.08 -0.19 0.02 13 1 0.02 0.06 -0.04 -0.22 0.09 0.05 0.23 -0.19 0.02 14 6 0.07 0.00 -0.05 -0.10 -0.10 -0.05 -0.02 0.01 0.03 15 1 -0.22 0.06 0.34 -0.15 -0.04 -0.06 0.17 -0.14 -0.08 16 6 0.07 0.00 -0.05 0.10 -0.10 0.05 -0.02 -0.01 0.03 17 1 -0.22 -0.06 0.34 0.15 -0.04 0.06 0.17 0.14 -0.08 18 6 -0.02 -0.01 0.00 -0.05 -0.01 -0.05 0.04 0.07 -0.15 19 1 0.08 -0.07 0.13 0.07 -0.05 0.15 -0.04 0.12 -0.27 20 1 0.09 0.08 -0.10 0.09 -0.05 -0.30 -0.05 -0.02 -0.06 21 6 -0.02 0.01 0.00 0.05 -0.01 0.05 0.04 -0.07 -0.15 22 1 0.08 0.07 0.13 -0.07 -0.05 -0.15 -0.04 -0.12 -0.27 23 1 0.09 -0.08 -0.10 -0.09 -0.05 0.30 -0.05 0.02 -0.06 16 17 18 A A A Frequencies -- 826.5890 842.8574 865.0450 Red. masses -- 1.5351 2.5862 2.2766 Frc consts -- 0.6180 1.0825 1.0037 IR Inten -- 8.5528 0.5288 4.9070 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.06 0.07 -0.07 -0.02 -0.11 -0.04 2 8 0.00 -0.01 0.00 0.04 -0.02 0.03 0.02 0.01 0.02 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.03 0.00 0.00 4 6 0.03 0.00 -0.03 -0.06 0.07 0.07 -0.02 0.11 -0.04 5 1 -0.01 -0.08 0.00 0.21 0.22 -0.11 -0.04 -0.26 0.01 6 1 0.01 0.00 -0.01 0.00 0.05 0.00 0.01 0.00 0.02 7 1 -0.04 0.00 -0.01 0.00 -0.03 0.00 0.06 0.00 0.02 8 1 -0.01 0.08 0.00 -0.21 0.22 0.11 -0.04 0.26 0.01 9 8 0.00 0.01 0.00 -0.04 -0.02 -0.03 0.02 -0.01 0.02 10 6 -0.01 0.06 0.02 0.02 -0.12 -0.04 -0.05 0.04 0.10 11 1 0.00 0.06 0.07 0.07 -0.12 -0.15 -0.22 0.04 0.37 12 6 -0.01 -0.06 0.02 -0.02 -0.12 0.04 -0.05 -0.04 0.10 13 1 0.00 -0.06 0.07 -0.07 -0.12 0.15 -0.22 -0.04 0.37 14 6 0.05 0.01 0.05 -0.06 0.03 -0.05 0.03 0.00 -0.03 15 1 0.08 0.01 0.01 -0.15 0.21 -0.13 -0.09 -0.02 0.19 16 6 0.05 -0.01 0.05 0.06 0.03 0.05 0.03 0.00 -0.03 17 1 0.09 -0.01 0.01 0.15 0.21 0.13 -0.09 0.02 0.19 18 6 -0.09 0.05 -0.04 0.01 0.02 0.18 0.04 0.13 -0.09 19 1 0.21 -0.29 0.24 -0.03 0.16 0.21 -0.08 0.31 -0.16 20 1 0.22 0.35 -0.32 -0.02 0.15 0.33 -0.10 -0.02 0.02 21 6 -0.09 -0.05 -0.04 -0.01 0.02 -0.18 0.04 -0.13 -0.09 22 1 0.21 0.29 0.24 0.03 0.16 -0.21 -0.08 -0.31 -0.16 23 1 0.22 -0.35 -0.32 0.02 0.15 -0.33 -0.10 0.02 0.02 19 20 21 A A A Frequencies -- 962.5734 963.7336 971.1504 Red. masses -- 1.3337 2.4932 1.9358 Frc consts -- 0.7281 1.3644 1.0757 IR Inten -- 0.5651 0.6811 0.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.02 -0.01 0.01 0.04 0.02 -0.07 2 8 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 3 6 0.00 -0.02 0.00 -0.05 0.00 0.00 0.00 0.02 0.00 4 6 -0.02 0.00 -0.02 0.02 0.01 0.01 -0.04 0.02 0.07 5 1 0.02 -0.01 0.03 0.02 0.02 -0.01 0.12 0.15 -0.12 6 1 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 0.09 0.00 7 1 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 8 1 -0.02 -0.01 -0.03 0.02 -0.02 -0.01 -0.12 0.15 0.12 9 8 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 10 6 0.00 -0.01 -0.01 0.13 -0.11 0.07 -0.09 0.00 -0.04 11 1 0.00 -0.01 -0.03 0.40 -0.12 0.29 -0.29 0.01 -0.14 12 6 -0.01 -0.01 0.01 0.13 0.11 0.07 0.09 0.00 0.04 13 1 -0.01 -0.01 0.02 0.40 0.12 0.29 0.29 0.01 0.14 14 6 0.07 0.00 -0.09 -0.13 -0.05 -0.08 0.10 -0.02 0.07 15 1 -0.36 0.01 0.59 -0.13 -0.06 -0.10 0.26 -0.25 0.12 16 6 -0.07 0.00 0.09 -0.14 0.05 -0.08 -0.10 -0.02 -0.07 17 1 0.36 0.01 -0.59 -0.12 0.06 -0.11 -0.26 -0.25 -0.12 18 6 -0.02 0.00 0.00 -0.02 0.07 -0.01 -0.09 0.01 0.03 19 1 0.02 0.00 0.06 0.08 -0.07 0.05 0.05 0.05 0.30 20 1 0.02 0.02 -0.04 0.05 0.34 0.09 0.07 0.01 -0.23 21 6 0.02 0.01 0.00 -0.02 -0.07 -0.01 0.09 0.01 -0.03 22 1 -0.02 0.00 -0.06 0.08 0.08 0.04 -0.05 0.05 -0.30 23 1 -0.02 0.02 0.04 0.05 -0.34 0.09 -0.07 0.01 0.23 22 23 24 A A A Frequencies -- 999.2015 1014.7474 1020.4230 Red. masses -- 4.5562 4.4155 4.0360 Frc consts -- 2.6802 2.6788 2.4761 IR Inten -- 42.0581 24.6040 30.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.14 0.23 -0.09 0.15 0.13 -0.05 -0.09 2 8 -0.08 -0.12 0.04 -0.04 0.13 -0.10 0.07 0.10 -0.01 3 6 0.00 0.29 0.00 -0.23 0.00 -0.05 0.00 -0.22 0.00 4 6 0.06 -0.07 0.14 0.23 0.09 0.14 -0.12 -0.05 0.10 5 1 -0.16 0.02 -0.19 0.34 0.08 0.08 0.28 -0.09 -0.06 6 1 0.00 0.52 0.00 -0.42 0.00 0.08 0.00 -0.42 0.00 7 1 0.00 0.06 0.00 -0.07 0.00 0.05 0.00 -0.04 0.00 8 1 0.16 0.02 0.19 0.34 -0.07 0.08 -0.27 -0.09 0.06 9 8 0.08 -0.12 -0.04 -0.04 -0.13 -0.10 -0.07 0.10 0.01 10 6 -0.01 0.18 -0.01 -0.03 0.01 -0.03 -0.04 0.19 0.07 11 1 0.03 0.18 -0.01 -0.35 0.02 0.03 -0.13 0.19 0.28 12 6 0.01 0.18 0.01 -0.03 -0.02 -0.03 0.04 0.19 -0.07 13 1 -0.03 0.18 0.01 -0.35 -0.02 0.03 0.12 0.19 -0.27 14 6 -0.02 -0.07 -0.09 -0.01 0.01 0.02 -0.08 -0.07 -0.06 15 1 -0.14 -0.09 0.14 0.05 -0.04 -0.02 -0.07 -0.06 -0.08 16 6 0.02 -0.07 0.09 -0.01 -0.01 0.02 0.08 -0.07 0.06 17 1 0.15 -0.09 -0.14 0.05 0.04 -0.01 0.07 -0.06 0.08 18 6 0.05 -0.05 0.11 0.00 0.02 0.01 -0.02 -0.07 0.07 19 1 -0.07 -0.03 -0.08 0.00 0.07 0.05 0.00 -0.13 0.05 20 1 -0.03 -0.09 0.21 -0.01 -0.04 0.00 0.02 -0.15 -0.05 21 6 -0.05 -0.05 -0.11 0.00 -0.02 0.01 0.02 -0.07 -0.07 22 1 0.07 -0.03 0.08 0.00 -0.06 0.04 0.00 -0.13 -0.05 23 1 0.03 -0.08 -0.21 -0.01 0.04 0.00 -0.02 -0.15 0.05 25 26 27 A A A Frequencies -- 1032.0095 1046.0929 1066.8821 Red. masses -- 2.6353 3.3202 2.3298 Frc consts -- 1.6537 2.1407 1.5625 IR Inten -- 3.8832 2.6169 7.7063 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.10 -0.02 -0.13 0.07 -0.14 -0.12 -0.02 0.03 2 8 -0.01 -0.02 0.00 0.10 0.01 0.07 0.07 0.05 0.01 3 6 0.03 0.00 0.01 0.00 -0.08 0.00 0.00 -0.10 0.00 4 6 0.02 -0.10 -0.02 0.13 0.07 0.14 0.12 -0.02 -0.02 5 1 0.15 0.36 -0.11 -0.09 0.22 -0.19 -0.11 -0.16 0.09 6 1 0.09 0.00 -0.03 0.00 0.26 0.00 0.00 -0.11 0.00 7 1 -0.05 0.00 -0.03 0.00 0.02 0.00 0.00 0.11 0.00 8 1 0.15 -0.36 -0.11 0.10 0.22 0.19 0.11 -0.16 -0.09 9 8 -0.01 0.02 0.00 -0.10 0.01 -0.07 -0.07 0.05 -0.01 10 6 -0.06 -0.05 -0.09 -0.05 -0.07 0.13 -0.04 0.04 -0.12 11 1 -0.01 -0.05 0.01 -0.19 -0.07 0.35 -0.15 0.05 -0.43 12 6 -0.06 0.05 -0.09 0.05 -0.07 -0.13 0.04 0.04 0.12 13 1 -0.01 0.05 0.01 0.19 -0.07 -0.35 0.15 0.05 0.43 14 6 0.04 0.00 0.03 0.06 0.03 -0.03 0.01 -0.04 0.01 15 1 -0.06 0.21 -0.08 -0.02 0.04 0.08 0.10 -0.22 0.09 16 6 0.04 0.00 0.03 -0.06 0.03 0.03 -0.01 -0.04 -0.01 17 1 -0.06 -0.21 -0.08 0.02 0.04 -0.08 -0.10 -0.22 -0.09 18 6 0.00 0.20 0.07 0.07 -0.01 -0.07 0.08 0.02 0.05 19 1 -0.02 0.36 0.15 -0.03 -0.04 -0.28 -0.06 0.12 -0.13 20 1 -0.04 0.18 0.10 -0.06 -0.11 0.06 -0.05 0.02 0.27 21 6 0.00 -0.20 0.07 -0.07 -0.01 0.07 -0.08 0.02 -0.05 22 1 -0.02 -0.36 0.15 0.03 -0.04 0.28 0.06 0.12 0.13 23 1 -0.04 -0.18 0.10 0.06 -0.11 -0.06 0.05 0.02 -0.27 28 29 30 A A A Frequencies -- 1100.6296 1109.0063 1118.8571 Red. masses -- 2.6153 2.2031 4.8123 Frc consts -- 1.8666 1.5964 3.5494 IR Inten -- 9.0298 6.7431 215.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.14 -0.07 -0.11 -0.05 -0.09 0.16 0.01 0.02 2 8 0.04 0.02 -0.02 0.05 0.03 0.04 -0.22 -0.10 -0.01 3 6 -0.11 0.00 0.09 0.00 -0.05 0.00 0.31 0.00 -0.09 4 6 0.07 -0.14 -0.07 0.11 -0.05 0.09 0.16 -0.01 0.02 5 1 0.06 0.10 -0.05 -0.23 -0.20 -0.04 0.09 0.29 -0.11 6 1 0.20 0.00 -0.14 0.00 0.04 0.00 0.01 0.00 0.12 7 1 -0.41 0.00 -0.11 0.00 0.06 0.00 0.46 0.00 0.04 8 1 0.06 -0.10 -0.05 0.23 -0.20 0.04 0.09 -0.29 -0.11 9 8 0.04 -0.02 -0.02 -0.05 0.03 -0.04 -0.22 0.10 -0.01 10 6 -0.08 -0.02 0.12 0.10 0.01 -0.02 -0.03 -0.01 0.08 11 1 0.20 -0.03 0.20 0.41 0.00 -0.09 -0.05 -0.02 0.29 12 6 -0.08 0.02 0.12 -0.10 0.01 0.02 -0.03 0.01 0.08 13 1 0.20 0.03 0.20 -0.41 0.00 0.08 -0.06 0.02 0.29 14 6 0.02 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.00 -0.02 15 1 -0.18 0.22 0.02 -0.04 0.08 -0.02 -0.08 0.06 0.01 16 6 0.02 0.00 -0.02 0.01 0.02 -0.01 -0.01 0.00 -0.02 17 1 -0.18 -0.22 0.02 0.04 0.08 0.02 -0.08 -0.06 0.01 18 6 -0.01 -0.08 -0.05 -0.12 0.00 0.01 0.00 -0.07 -0.03 19 1 -0.03 0.12 0.07 0.07 -0.09 0.27 0.01 -0.07 -0.02 20 1 -0.02 -0.29 -0.18 0.09 0.11 -0.24 0.00 -0.15 -0.08 21 6 -0.01 0.08 -0.05 0.12 0.00 -0.01 0.00 0.07 -0.03 22 1 -0.03 -0.12 0.07 -0.07 -0.09 -0.27 0.01 0.07 -0.02 23 1 -0.02 0.29 -0.18 -0.09 0.11 0.24 0.00 0.15 -0.08 31 32 33 A A A Frequencies -- 1156.1472 1173.1174 1199.7789 Red. masses -- 1.1217 1.0977 1.6393 Frc consts -- 0.8834 0.8900 1.3903 IR Inten -- 2.6067 17.9699 38.4839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.04 0.01 0.00 0.02 -0.04 0.03 2 8 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.05 0.02 -0.06 3 6 0.00 0.00 -0.05 0.02 0.00 -0.01 0.08 0.00 0.16 4 6 0.00 0.03 0.03 0.04 -0.01 0.00 0.02 0.04 0.03 5 1 -0.05 -0.24 0.10 -0.09 -0.27 0.10 -0.12 -0.16 0.07 6 1 -0.17 0.00 0.07 -0.03 0.00 0.02 0.59 0.00 -0.21 7 1 0.16 0.00 0.05 0.04 0.00 0.00 -0.44 0.00 -0.17 8 1 -0.05 0.24 0.10 -0.09 0.27 0.10 -0.12 0.16 0.07 9 8 0.00 0.00 0.01 -0.02 0.01 0.00 -0.05 -0.02 -0.06 10 6 0.00 0.03 -0.03 -0.01 -0.02 0.02 0.02 0.01 0.00 11 1 0.26 0.02 0.01 0.21 -0.02 -0.31 -0.09 0.02 -0.16 12 6 0.00 -0.03 -0.03 -0.01 0.02 0.02 0.02 -0.01 0.00 13 1 0.26 -0.02 0.01 0.21 0.02 -0.31 -0.09 -0.02 -0.16 14 6 0.01 0.02 0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 15 1 -0.23 0.47 -0.18 0.11 -0.22 0.07 -0.09 0.18 -0.07 16 6 0.01 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 17 1 -0.23 -0.47 -0.18 0.11 0.22 0.07 -0.09 -0.18 -0.07 18 6 0.00 0.01 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 19 1 -0.01 0.03 0.01 -0.01 0.36 0.27 0.01 -0.02 -0.03 20 1 0.00 -0.10 -0.07 -0.01 -0.01 -0.03 0.00 0.15 0.13 21 6 0.00 -0.01 0.01 -0.02 0.00 -0.02 0.01 0.00 0.00 22 1 -0.01 -0.03 0.01 -0.01 -0.36 0.27 0.01 0.02 -0.03 23 1 0.00 0.10 -0.07 -0.01 0.01 -0.03 0.00 -0.15 0.13 34 35 36 A A A Frequencies -- 1216.5466 1246.1177 1274.3521 Red. masses -- 1.3722 1.1225 1.1641 Frc consts -- 1.1965 1.0270 1.1138 IR Inten -- 12.7608 0.5169 0.7523 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.01 -0.01 0.00 0.01 0.00 -0.02 2 8 0.01 -0.01 0.02 0.00 0.03 -0.04 0.00 0.00 0.00 3 6 -0.03 0.00 -0.05 0.00 -0.05 0.00 0.00 0.00 0.00 4 6 0.02 -0.04 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 5 1 -0.02 0.02 -0.01 -0.06 -0.07 0.02 0.06 -0.12 0.03 6 1 -0.20 0.00 0.07 0.00 0.70 0.00 0.00 0.01 0.00 7 1 0.13 0.00 0.05 0.00 -0.69 0.00 0.00 -0.02 0.00 8 1 -0.02 -0.02 -0.01 0.06 -0.07 -0.02 -0.06 -0.12 -0.03 9 8 0.01 0.01 0.02 0.00 0.03 0.04 0.00 0.00 0.00 10 6 -0.02 0.01 0.08 0.00 0.00 0.00 -0.04 0.00 0.00 11 1 -0.20 0.03 -0.32 -0.04 0.00 -0.05 0.35 -0.02 0.02 12 6 -0.02 -0.01 0.08 0.00 0.00 0.00 0.04 0.00 0.00 13 1 -0.20 -0.03 -0.32 0.04 0.00 0.05 -0.35 -0.02 -0.02 14 6 0.00 0.03 -0.02 -0.01 0.00 0.00 0.02 0.02 0.01 15 1 -0.12 0.18 -0.02 -0.01 0.00 0.00 0.03 0.01 0.02 16 6 0.00 -0.03 -0.02 0.01 0.00 0.00 -0.02 0.02 -0.01 17 1 -0.12 -0.18 -0.02 0.01 0.00 0.00 -0.03 0.01 -0.02 18 6 0.02 -0.03 -0.04 0.00 0.00 0.00 0.06 0.00 0.00 19 1 0.02 -0.01 -0.04 0.00 0.01 0.00 -0.05 0.39 0.11 20 1 -0.01 0.39 0.32 0.00 0.01 0.01 -0.02 -0.40 -0.14 21 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.06 0.00 0.00 22 1 0.02 0.01 -0.04 0.00 0.01 0.00 0.05 0.39 -0.11 23 1 -0.01 -0.39 0.32 0.00 0.01 -0.01 0.02 -0.40 0.15 37 38 39 A A A Frequencies -- 1291.3996 1306.4305 1324.2860 Red. masses -- 1.4262 1.6490 1.2273 Frc consts -- 1.4014 1.6582 1.2681 IR Inten -- 0.8517 0.4733 0.0362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.06 0.00 -0.04 0.01 -0.03 0.04 2 8 0.01 0.01 0.02 0.00 0.00 0.02 0.02 0.01 0.02 3 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 -0.02 -0.06 0.00 0.04 -0.01 -0.03 -0.04 5 1 -0.21 0.34 -0.20 -0.20 -0.05 -0.04 -0.38 0.33 -0.14 6 1 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.17 0.00 7 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 8 1 -0.21 -0.34 -0.20 0.20 -0.05 0.04 0.38 0.33 0.14 9 8 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.02 0.01 -0.02 10 6 0.10 0.02 0.02 -0.01 0.01 0.11 0.07 0.01 -0.03 11 1 -0.22 0.03 -0.08 -0.04 0.02 -0.57 -0.25 0.01 0.06 12 6 0.10 -0.02 0.02 0.01 0.01 -0.11 -0.07 0.01 0.03 13 1 -0.22 -0.03 -0.08 0.04 0.02 0.57 0.25 0.01 -0.06 14 6 -0.02 0.03 0.00 -0.01 -0.02 -0.02 -0.01 -0.02 0.00 15 1 -0.07 0.13 -0.07 -0.06 0.06 -0.04 -0.07 0.08 -0.04 16 6 -0.02 -0.03 0.00 0.01 -0.02 0.02 0.01 -0.02 0.00 17 1 -0.07 -0.13 -0.07 0.06 0.06 0.04 0.07 0.08 0.04 18 6 -0.04 -0.02 -0.01 0.01 -0.02 -0.09 0.01 0.01 0.02 19 1 0.00 0.28 0.29 0.02 0.21 0.10 -0.01 0.17 0.09 20 1 0.01 -0.12 -0.16 -0.04 0.14 0.10 0.01 -0.23 -0.14 21 6 -0.04 0.02 -0.01 -0.01 -0.02 0.09 -0.01 0.01 -0.02 22 1 0.00 -0.28 0.29 -0.02 0.21 -0.10 0.01 0.17 -0.09 23 1 0.01 0.12 -0.16 0.04 0.14 -0.09 -0.01 -0.23 0.14 40 41 42 A A A Frequencies -- 1341.4316 1350.7463 1371.7991 Red. masses -- 1.2774 1.3180 1.3700 Frc consts -- 1.3543 1.4168 1.5190 IR Inten -- 0.2036 0.0082 10.4390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.00 -0.04 0.01 -0.06 0.07 0.00 2 8 0.02 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.01 -0.05 -0.03 0.00 -0.04 -0.01 -0.06 -0.07 0.00 5 1 -0.11 0.34 -0.14 0.04 0.21 -0.08 0.51 -0.24 0.18 6 1 0.00 -0.11 0.00 0.00 -0.07 0.00 0.03 0.00 -0.02 7 1 0.00 -0.20 0.00 0.00 -0.12 0.00 0.05 0.00 0.01 8 1 0.11 0.34 0.14 -0.04 0.21 0.08 0.51 0.24 0.18 9 8 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.02 10 6 -0.06 0.01 -0.01 -0.04 -0.01 0.04 0.08 -0.01 0.02 11 1 0.35 -0.01 0.09 0.21 -0.01 -0.31 -0.31 0.01 0.03 12 6 0.06 0.01 0.01 0.04 -0.01 -0.04 0.08 0.01 0.02 13 1 -0.35 -0.01 -0.09 -0.21 -0.01 0.31 -0.31 -0.01 0.03 14 6 -0.02 0.04 -0.02 0.03 -0.01 0.01 -0.01 0.02 -0.01 15 1 0.15 -0.26 0.10 -0.05 0.12 -0.04 -0.03 0.05 -0.02 16 6 0.02 0.04 0.02 -0.03 -0.01 -0.01 -0.01 -0.02 -0.01 17 1 -0.15 -0.26 -0.10 0.05 0.12 0.04 -0.03 -0.05 -0.02 18 6 0.00 -0.03 -0.03 0.00 0.07 0.05 -0.02 -0.01 0.00 19 1 0.01 0.03 0.04 -0.01 -0.35 -0.28 0.00 0.10 0.10 20 1 -0.02 0.21 0.17 0.02 -0.19 -0.17 0.02 -0.06 -0.10 21 6 0.00 -0.03 0.03 0.00 0.07 -0.05 -0.02 0.01 0.00 22 1 -0.01 0.03 -0.04 0.01 -0.35 0.28 0.00 -0.10 0.10 23 1 0.02 0.21 -0.17 -0.02 -0.19 0.17 0.02 0.06 -0.10 43 44 45 A A A Frequencies -- 1375.6237 1392.1435 1394.9634 Red. masses -- 1.4673 1.5978 1.3646 Frc consts -- 1.6359 1.8244 1.5645 IR Inten -- 8.4419 1.0985 0.6265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 0.00 0.07 0.04 -0.03 0.01 0.05 0.01 2 8 0.00 0.01 -0.01 0.02 0.00 0.02 0.00 0.00 0.01 3 6 0.01 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 4 6 -0.06 0.08 0.00 -0.07 0.04 0.03 0.02 -0.05 0.01 5 1 0.43 0.21 -0.07 -0.41 -0.22 0.03 -0.24 -0.15 0.06 6 1 0.09 0.00 -0.03 0.00 -0.23 0.00 -0.03 0.00 0.01 7 1 0.02 0.00 0.01 0.00 -0.21 0.00 -0.02 0.00 -0.01 8 1 0.43 -0.21 -0.07 0.41 -0.22 -0.03 -0.24 0.15 0.06 9 8 0.00 -0.01 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.01 10 6 -0.04 0.06 0.00 -0.08 0.01 -0.06 0.01 0.01 -0.09 11 1 0.33 0.05 0.08 0.11 0.00 0.20 -0.14 0.00 0.46 12 6 -0.04 -0.06 0.00 0.08 0.01 0.06 0.01 -0.01 -0.09 13 1 0.33 -0.05 0.08 -0.12 0.00 -0.19 -0.14 0.00 0.47 14 6 0.02 0.00 0.01 0.08 -0.03 0.05 0.01 0.00 0.01 15 1 0.01 0.01 0.02 -0.11 0.30 -0.07 0.02 -0.01 0.00 16 6 0.02 0.00 0.01 -0.08 -0.03 -0.05 0.01 0.00 0.01 17 1 0.01 -0.01 0.02 0.11 0.30 0.07 0.02 0.01 0.00 18 6 0.00 -0.07 -0.02 0.00 -0.01 0.01 0.00 -0.08 -0.02 19 1 -0.01 0.17 0.15 -0.01 -0.09 -0.08 0.02 0.17 0.22 20 1 0.00 0.20 0.17 0.00 0.15 0.13 -0.03 0.19 0.23 21 6 0.00 0.07 -0.02 0.00 -0.01 -0.01 0.00 0.08 -0.02 22 1 -0.01 -0.17 0.15 0.01 -0.09 0.08 0.02 -0.17 0.22 23 1 0.00 -0.20 0.17 0.00 0.15 -0.13 -0.03 -0.19 0.23 46 47 48 A A A Frequencies -- 1413.2937 1443.5914 1513.0035 Red. masses -- 1.5320 1.2962 1.0776 Frc consts -- 1.8029 1.5915 1.4534 IR Inten -- 0.3034 8.6748 0.5271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.03 0.05 -0.02 0.02 -0.01 0.00 0.00 2 8 0.00 0.01 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 4 6 0.07 -0.05 -0.03 -0.05 -0.02 -0.02 0.01 0.00 0.00 5 1 0.34 0.26 -0.05 -0.22 0.09 -0.05 0.02 -0.01 0.00 6 1 0.00 0.09 0.00 0.00 0.57 0.00 0.00 -0.03 0.00 7 1 0.00 0.02 0.00 0.00 0.71 0.00 0.00 -0.05 0.00 8 1 -0.34 0.26 0.05 0.22 0.09 0.05 -0.02 -0.01 0.00 9 8 0.00 0.01 0.01 0.03 0.01 0.00 0.00 0.00 0.00 10 6 -0.01 0.05 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 11 1 0.05 0.05 0.01 0.07 0.00 0.01 0.00 0.01 0.01 12 6 0.01 0.05 0.01 0.02 0.00 0.01 0.00 0.00 0.01 13 1 -0.05 0.05 -0.01 -0.07 0.00 -0.01 0.00 0.01 -0.01 14 6 0.07 -0.05 0.05 0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.18 0.40 -0.12 -0.01 0.04 -0.01 -0.01 0.02 0.00 16 6 -0.07 -0.05 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.18 0.40 0.12 0.01 0.04 0.01 0.01 0.02 0.00 18 6 0.00 -0.04 -0.03 0.00 0.01 0.00 0.00 0.04 -0.04 19 1 -0.01 0.17 0.12 0.03 -0.04 0.01 0.30 -0.24 0.31 20 1 0.00 0.16 0.10 -0.03 -0.02 0.03 -0.31 -0.26 0.29 21 6 0.00 -0.04 0.03 0.00 0.01 0.00 0.00 0.04 0.04 22 1 0.01 0.17 -0.12 -0.03 -0.04 -0.01 -0.30 -0.24 -0.31 23 1 0.00 0.16 -0.10 0.03 -0.02 -0.03 0.31 -0.26 -0.29 49 50 51 A A A Frequencies -- 1534.1736 1567.7281 1689.8120 Red. masses -- 1.0985 1.1051 5.7484 Frc consts -- 1.5233 1.6003 9.6710 IR Inten -- 7.0477 5.8524 1.1270 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 5 1 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 -0.03 0.00 6 1 -0.03 0.00 0.02 0.53 0.00 -0.44 0.01 0.00 -0.01 7 1 -0.03 0.00 -0.02 0.59 0.00 0.40 0.01 0.00 0.01 8 1 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.03 0.00 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 11 1 -0.01 0.00 0.03 -0.01 0.00 0.00 0.24 -0.07 0.15 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 13 1 -0.01 0.00 0.03 -0.01 0.00 0.00 0.24 0.07 0.15 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.46 -0.03 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 -0.12 0.22 16 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.03 17 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.35 0.12 0.22 18 6 0.00 -0.04 0.05 0.00 0.00 0.00 0.00 0.01 0.01 19 1 -0.30 0.25 -0.31 -0.01 0.01 -0.01 -0.04 0.00 -0.05 20 1 0.32 0.27 -0.27 0.01 0.01 -0.01 0.04 0.00 -0.06 21 6 0.00 0.04 0.05 0.00 0.00 0.00 0.00 -0.01 0.01 22 1 -0.30 -0.25 -0.31 -0.01 -0.01 -0.01 -0.04 0.00 -0.05 23 1 0.32 -0.27 -0.27 0.01 -0.01 -0.01 0.04 0.00 -0.06 52 53 54 A A A Frequencies -- 2956.4065 3030.8022 3048.4393 Red. masses -- 1.0717 1.0861 1.0867 Frc consts -- 5.5189 5.8780 5.9499 IR Inten -- 141.2096 13.0611 92.4252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.05 0.01 -0.02 -0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.05 0.01 0.02 -0.05 5 1 0.01 -0.01 -0.03 -0.06 0.25 0.65 -0.06 0.26 0.65 6 1 -0.07 0.00 -0.13 0.00 0.00 0.00 0.01 0.00 0.01 7 1 -0.52 0.00 0.84 0.00 -0.01 0.00 -0.03 0.00 0.04 8 1 0.01 0.01 -0.03 0.06 0.26 -0.65 -0.06 -0.26 0.64 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.09 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3069.9894 3079.9742 3093.5624 Red. masses -- 1.0640 1.0649 1.0857 Frc consts -- 5.9081 5.9519 6.1221 IR Inten -- 10.9986 46.5305 80.0722 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 0.02 -0.05 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 11 1 0.00 0.13 0.00 -0.01 -0.25 0.00 0.02 0.68 0.01 12 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 13 1 0.00 0.13 0.00 -0.01 0.25 0.00 -0.02 0.69 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.03 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.02 18 6 0.02 0.03 -0.04 -0.01 -0.03 0.03 -0.01 0.00 0.01 19 1 -0.50 -0.21 0.26 0.46 0.19 -0.24 0.10 0.04 -0.06 20 1 0.27 -0.11 0.15 -0.29 0.12 -0.17 -0.03 0.01 -0.02 21 6 -0.02 0.03 0.04 -0.01 0.03 0.03 0.01 0.00 -0.01 22 1 0.51 -0.21 -0.26 0.46 -0.19 -0.24 -0.11 0.04 0.06 23 1 -0.28 -0.11 -0.16 -0.29 -0.12 -0.17 0.03 0.01 0.02 58 59 60 A A A Frequencies -- 3096.9557 3113.3082 3122.0423 Red. masses -- 1.0854 1.1027 1.0946 Frc consts -- 6.1334 6.2973 6.2864 IR Inten -- 2.1546 1.2768 45.7524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 -0.04 0.00 -0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.58 0.00 0.80 7 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.00 0.09 8 1 -0.01 -0.03 0.07 0.00 0.00 0.00 0.00 0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.66 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 12 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.64 0.01 0.00 -0.03 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 0.01 -0.06 0.01 -0.01 0.00 0.00 0.00 19 1 0.19 0.08 -0.10 0.26 0.12 -0.15 0.00 0.00 0.00 20 1 -0.10 0.04 -0.06 0.50 -0.22 0.31 0.00 0.00 0.00 21 6 -0.01 0.01 0.01 0.06 0.01 0.01 0.00 0.00 0.00 22 1 0.19 -0.08 -0.10 -0.27 0.12 0.15 0.00 0.00 0.00 23 1 -0.10 -0.04 -0.06 -0.50 -0.22 -0.31 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3131.6104 3184.2531 3206.5921 Red. masses -- 1.1036 1.0856 1.1017 Frc consts -- 6.3766 6.4856 6.6740 IR Inten -- 31.7980 8.2492 31.6252 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 14 6 0.00 0.00 0.00 0.04 0.03 0.03 -0.04 -0.04 -0.03 15 1 0.00 0.00 0.00 -0.50 -0.39 -0.31 0.49 0.39 0.31 16 6 0.00 0.00 0.00 -0.04 0.03 -0.03 -0.04 0.04 -0.03 17 1 0.00 0.00 0.00 0.50 -0.39 0.31 0.50 -0.40 0.31 18 6 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.30 -0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.48 0.21 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.30 0.13 0.17 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.48 -0.21 -0.29 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 881.031471560.834931712.34386 X 0.99998 0.00000 -0.00707 Y 0.00000 1.00000 0.00000 Z 0.00707 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09831 0.05549 0.05058 Rotational constants (GHZ): 2.04844 1.15627 1.05396 Zero-point vibrational energy 525962.0 (Joules/Mol) 125.70794 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 122.95 261.88 365.09 428.68 502.25 (Kelvin) 511.24 577.88 705.24 847.83 902.02 922.21 1027.78 1065.62 1101.27 1137.75 1189.28 1212.68 1244.61 1384.93 1386.60 1397.27 1437.63 1459.99 1468.16 1484.83 1505.09 1535.00 1583.56 1595.61 1609.78 1663.44 1687.85 1726.21 1750.34 1792.88 1833.51 1858.03 1879.66 1905.35 1930.02 1943.42 1973.71 1979.21 2002.98 2007.04 2033.41 2077.00 2176.87 2207.33 2255.61 2431.26 4253.60 4360.64 4386.02 4417.02 4431.39 4450.94 4455.82 4479.35 4491.92 4505.68 4581.42 4613.57 Zero-point correction= 0.200328 (Hartree/Particle) Thermal correction to Energy= 0.208303 Thermal correction to Enthalpy= 0.209247 Thermal correction to Gibbs Free Energy= 0.167596 Sum of electronic and zero-point Energies= -500.387746 Sum of electronic and thermal Energies= -500.379772 Sum of electronic and thermal Enthalpies= -500.378827 Sum of electronic and thermal Free Energies= -500.420478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.712 33.648 87.661 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.245 Vibrational 128.935 27.686 17.449 Vibration 1 0.601 1.959 3.762 Vibration 2 0.630 1.864 2.308 Vibration 3 0.665 1.756 1.704 Vibration 4 0.691 1.678 1.428 Vibration 5 0.726 1.577 1.170 Vibration 6 0.731 1.564 1.142 Vibration 7 0.767 1.467 0.957 Vibration 8 0.846 1.272 0.683 Vibration 9 0.947 1.055 0.468 Q Log10(Q) Ln(Q) Total Bot 0.815124D-77 -77.088776 -177.503467 Total V=0 0.113677D+16 15.055672 34.666966 Vib (Bot) 0.201293D-90 -90.696172 -208.835653 Vib (Bot) 1 0.240791D+01 0.381640 0.878759 Vib (Bot) 2 0.110269D+01 0.042453 0.097752 Vib (Bot) 3 0.767769D+00 -0.114769 -0.264267 Vib (Bot) 4 0.639022D+00 -0.194484 -0.447816 Vib (Bot) 5 0.528844D+00 -0.276672 -0.637061 Vib (Bot) 6 0.517424D+00 -0.286154 -0.658893 Vib (Bot) 7 0.443224D+00 -0.353377 -0.813681 Vib (Bot) 8 0.338216D+00 -0.470806 -1.084071 Vib (Bot) 9 0.256190D+00 -0.591438 -1.361835 Vib (V=0) 0.280722D+02 1.448277 3.334780 Vib (V=0) 1 0.295927D+01 0.471185 1.084944 Vib (V=0) 2 0.171075D+01 0.233187 0.536934 Vib (V=0) 3 0.141623D+01 0.151132 0.347995 Vib (V=0) 4 0.131139D+01 0.117731 0.271086 Vib (V=0) 5 0.122779D+01 0.089124 0.205215 Vib (V=0) 6 0.121953D+01 0.086193 0.198468 Vib (V=0) 7 0.116817D+01 0.067505 0.155436 Vib (V=0) 8 0.110365D+01 0.042830 0.098620 Vib (V=0) 9 0.106181D+01 0.026048 0.059977 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.549308D+06 5.739816 13.216415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052194 -0.000031447 0.000017475 2 8 -0.000032354 -0.000016418 0.000002034 3 6 0.000001644 0.000050064 -0.000016089 4 6 -0.000064395 0.000011068 0.000012783 5 1 -0.000005413 0.000003425 -0.000000396 6 1 -0.000002936 -0.000003219 0.000001832 7 1 0.000007129 -0.000001989 0.000003286 8 1 0.000010838 0.000000684 0.000003080 9 8 0.000032401 -0.000020976 -0.000007162 10 6 0.000013510 0.000018069 0.000008306 11 1 0.000002278 -0.000006008 -0.000002251 12 6 0.000029521 0.000003377 -0.000019767 13 1 -0.000004132 0.000001138 0.000001323 14 6 -0.000017471 0.000004702 0.000008792 15 1 -0.000002239 0.000004359 -0.000004671 16 6 0.000001207 -0.000007920 0.000008875 17 1 -0.000003835 0.000002462 -0.000003083 18 6 -0.000008573 -0.000002689 -0.000027952 19 1 0.000000390 -0.000006338 0.000001919 20 1 0.000004675 0.000001901 0.000004877 21 6 -0.000008087 -0.000005294 0.000009925 22 1 -0.000003562 -0.000000695 0.000000259 23 1 -0.000002790 0.000001745 -0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064395 RMS 0.000016179 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027491 RMS 0.000005705 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00139 0.00511 0.00822 0.01034 0.01353 Eigenvalues --- 0.01935 0.02282 0.02570 0.02763 0.03523 Eigenvalues --- 0.03993 0.04004 0.04130 0.04312 0.04521 Eigenvalues --- 0.04579 0.04868 0.05632 0.06335 0.06600 Eigenvalues --- 0.06849 0.06902 0.08013 0.08074 0.08462 Eigenvalues --- 0.08723 0.08750 0.09738 0.10030 0.10557 Eigenvalues --- 0.10880 0.10962 0.11089 0.11780 0.12843 Eigenvalues --- 0.16899 0.17679 0.19813 0.20381 0.22613 Eigenvalues --- 0.23593 0.23627 0.24653 0.25292 0.25703 Eigenvalues --- 0.26435 0.29583 0.30104 0.30869 0.32594 Eigenvalues --- 0.33060 0.33291 0.33499 0.33779 0.33896 Eigenvalues --- 0.33975 0.34424 0.34675 0.35196 0.35972 Eigenvalues --- 0.36065 0.38539 0.53444 Angle between quadratic step and forces= 72.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017207 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70344 -0.00002 0.00000 -0.00014 -0.00014 2.70330 R2 2.95301 0.00002 0.00000 0.00011 0.00011 2.95312 R3 2.07463 0.00000 0.00000 0.00001 0.00001 2.07463 R4 2.91730 0.00000 0.00000 -0.00001 -0.00001 2.91728 R5 2.66465 0.00003 0.00000 0.00015 0.00015 2.66480 R6 2.06599 0.00000 0.00000 -0.00001 -0.00001 2.06599 R7 2.08951 0.00000 0.00000 -0.00001 -0.00001 2.08950 R8 2.66493 -0.00002 0.00000 -0.00013 -0.00013 2.66480 R9 2.07466 -0.00001 0.00000 -0.00002 -0.00002 2.07463 R10 2.70321 0.00002 0.00000 0.00009 0.00009 2.70330 R11 2.91741 -0.00001 0.00000 -0.00013 -0.00013 2.91728 R12 2.06779 0.00001 0.00000 0.00002 0.00002 2.06781 R13 2.86535 0.00002 0.00000 0.00008 0.00008 2.86543 R14 2.93890 -0.00002 0.00000 -0.00009 -0.00009 2.93881 R15 2.06780 0.00000 0.00000 0.00001 0.00001 2.06781 R16 2.86540 0.00000 0.00000 0.00003 0.00003 2.86543 R17 2.93881 0.00000 0.00000 0.00000 0.00000 2.93881 R18 2.05378 0.00000 0.00000 -0.00001 -0.00001 2.05378 R19 2.53057 -0.00001 0.00000 -0.00001 -0.00001 2.53056 R20 2.05376 0.00000 0.00000 0.00001 0.00001 2.05378 R21 2.06859 0.00000 0.00000 0.00002 0.00002 2.06861 R22 2.06589 0.00001 0.00000 0.00002 0.00002 2.06591 R23 2.93548 0.00000 0.00000 0.00001 0.00001 2.93549 R24 2.06861 0.00000 0.00000 0.00000 0.00000 2.06861 R25 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 A1 1.81904 0.00000 0.00000 0.00005 0.00005 1.81908 A2 1.91256 0.00000 0.00000 0.00007 0.00007 1.91264 A3 1.95193 0.00001 0.00000 0.00010 0.00010 1.95203 A4 1.94126 0.00000 0.00000 -0.00009 -0.00009 1.94117 A5 1.91287 -0.00001 0.00000 -0.00009 -0.00009 1.91278 A6 1.92416 0.00000 0.00000 -0.00003 -0.00003 1.92414 A7 1.84518 0.00001 0.00000 0.00008 0.00008 1.84525 A8 1.90809 0.00000 0.00000 -0.00007 -0.00007 1.90801 A9 1.92843 0.00000 0.00000 -0.00004 -0.00004 1.92839 A10 1.86598 -0.00001 0.00000 -0.00003 -0.00003 1.86595 A11 1.92408 0.00000 0.00000 -0.00001 -0.00001 1.92407 A12 1.90800 0.00000 0.00000 0.00001 0.00001 1.90801 A13 1.92826 0.00001 0.00000 0.00013 0.00013 1.92839 A14 1.94117 0.00000 0.00000 -0.00001 -0.00001 1.94117 A15 1.81918 -0.00001 0.00000 -0.00010 -0.00010 1.81908 A16 1.91271 0.00000 0.00000 0.00008 0.00008 1.91278 A17 1.91271 0.00000 0.00000 -0.00008 -0.00008 1.91264 A18 1.92405 0.00000 0.00000 0.00009 0.00009 1.92414 A19 1.95202 0.00001 0.00000 0.00001 0.00001 1.95203 A20 1.84517 0.00001 0.00000 0.00009 0.00009 1.84525 A21 1.92520 0.00000 0.00000 -0.00002 -0.00002 1.92519 A22 1.85530 0.00000 0.00000 0.00001 0.00001 1.85532 A23 1.89449 0.00000 0.00000 -0.00001 -0.00001 1.89448 A24 1.96566 0.00000 0.00000 -0.00002 -0.00002 1.96563 A25 1.93430 0.00000 0.00000 0.00002 0.00002 1.93432 A26 1.88582 -0.00001 0.00000 0.00001 0.00001 1.88584 A27 1.92514 0.00000 0.00000 0.00005 0.00005 1.92519 A28 1.85531 0.00000 0.00000 0.00001 0.00001 1.85532 A29 1.89437 0.00001 0.00000 0.00011 0.00011 1.89448 A30 1.96567 0.00000 0.00000 -0.00004 -0.00004 1.96564 A31 1.93432 0.00000 0.00000 0.00000 0.00000 1.93432 A32 1.88596 -0.00001 0.00000 -0.00012 -0.00012 1.88584 A33 2.12221 0.00001 0.00000 0.00003 0.00003 2.12224 A34 1.99891 0.00000 0.00000 0.00000 0.00000 1.99892 A35 2.16172 0.00000 0.00000 -0.00003 -0.00003 2.16169 A36 1.99893 0.00000 0.00000 -0.00001 -0.00001 1.99892 A37 2.12225 0.00000 0.00000 -0.00001 -0.00001 2.12224 A38 2.16167 0.00000 0.00000 0.00002 0.00002 2.16169 A39 1.89922 0.00000 0.00000 0.00001 0.00001 1.89923 A40 1.89874 0.00000 0.00000 0.00002 0.00002 1.89876 A41 1.91332 0.00000 0.00000 0.00003 0.00003 1.91336 A42 1.87756 0.00000 0.00000 -0.00005 -0.00005 1.87751 A43 1.93836 0.00000 0.00000 0.00002 0.00002 1.93838 A44 1.93564 0.00000 0.00000 -0.00004 -0.00004 1.93561 A45 1.91338 0.00000 0.00000 -0.00002 -0.00002 1.91336 A46 1.89928 0.00000 0.00000 -0.00005 -0.00005 1.89923 A47 1.89875 0.00000 0.00000 0.00001 0.00001 1.89876 A48 1.93837 0.00000 0.00000 0.00001 0.00001 1.93838 A49 1.93559 0.00000 0.00000 0.00002 0.00002 1.93561 A50 1.87748 0.00000 0.00000 0.00002 0.00002 1.87751 D1 -0.36998 0.00000 0.00000 0.00023 0.00023 -0.36975 D2 1.70900 0.00000 0.00000 0.00018 0.00018 1.70918 D3 -2.43503 0.00000 0.00000 0.00026 0.00026 -2.43477 D4 2.05977 -0.00001 0.00000 -0.00034 -0.00034 2.05943 D5 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D6 -2.09153 0.00000 0.00000 -0.00018 -0.00018 -2.09172 D7 0.00040 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D8 -2.05918 0.00000 0.00000 -0.00026 -0.00026 -2.05943 D9 2.13229 0.00000 0.00000 -0.00025 -0.00025 2.13204 D10 -2.13180 0.00000 0.00000 -0.00025 -0.00025 -2.13205 D11 2.09181 0.00001 0.00000 -0.00010 -0.00010 2.09171 D12 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D13 -1.16650 0.00000 0.00000 0.00008 0.00008 -1.16642 D14 2.98072 0.00000 0.00000 0.00011 0.00011 2.98083 D15 0.95587 0.00000 0.00000 0.00009 0.00009 0.95596 D16 3.10840 0.00000 0.00000 0.00003 0.00003 3.10843 D17 0.97243 0.00000 0.00000 0.00005 0.00005 0.97249 D18 -1.05242 0.00000 0.00000 0.00003 0.00003 -1.05238 D19 0.96603 0.00000 0.00000 0.00022 0.00022 0.96625 D20 -1.16994 0.00000 0.00000 0.00025 0.00025 -1.16969 D21 3.08839 0.00000 0.00000 0.00023 0.00023 3.08862 D22 2.69271 0.00000 0.00000 -0.00021 -0.00021 2.69249 D23 -1.46995 0.00000 0.00000 -0.00030 -0.00030 -1.47025 D24 0.62913 0.00000 0.00000 -0.00018 -0.00018 0.62895 D25 -0.62900 0.00000 0.00000 0.00004 0.00004 -0.62895 D26 -2.69264 0.00001 0.00000 0.00014 0.00014 -2.69250 D27 1.47019 0.00000 0.00000 0.00005 0.00005 1.47024 D28 0.36963 0.00000 0.00000 0.00012 0.00012 0.36975 D29 -1.70940 0.00001 0.00000 0.00022 0.00022 -1.70918 D30 2.43461 0.00000 0.00000 0.00016 0.00016 2.43477 D31 -3.10849 0.00000 0.00000 0.00006 0.00006 -3.10843 D32 -0.97254 0.00000 0.00000 0.00005 0.00005 -0.97248 D33 1.05242 -0.00001 0.00000 -0.00004 -0.00004 1.05239 D34 -0.96641 0.00000 0.00000 0.00016 0.00016 -0.96624 D35 1.16955 0.00000 0.00000 0.00015 0.00015 1.16970 D36 -3.08868 0.00000 0.00000 0.00007 0.00007 -3.08861 D37 1.16629 0.00000 0.00000 0.00013 0.00013 1.16642 D38 -2.98094 0.00000 0.00000 0.00012 0.00012 -2.98082 D39 -0.95598 0.00000 0.00000 0.00003 0.00003 -0.95595 D40 2.14186 0.00000 0.00000 -0.00015 -0.00015 2.14171 D41 -1.02684 0.00000 0.00000 0.00001 0.00001 -1.02683 D42 0.03171 0.00000 0.00000 -0.00013 -0.00013 0.03158 D43 -3.13700 0.00000 0.00000 0.00003 0.00003 -3.13697 D44 -2.11064 0.00000 0.00000 -0.00015 -0.00015 -2.11079 D45 1.00383 0.00000 0.00000 0.00002 0.00002 1.00385 D46 -3.10772 0.00000 0.00000 0.00033 0.00033 -3.10739 D47 -1.06689 0.00000 0.00000 0.00029 0.00029 -1.06660 D48 1.05247 0.00000 0.00000 0.00028 0.00028 1.05275 D49 -0.99094 0.00000 0.00000 0.00032 0.00032 -0.99062 D50 1.04989 0.00000 0.00000 0.00028 0.00028 1.05017 D51 -3.11394 0.00000 0.00000 0.00027 0.00027 -3.11367 D52 1.17044 0.00000 0.00000 0.00031 0.00031 1.17075 D53 -3.07191 0.00000 0.00000 0.00027 0.00027 -3.07164 D54 -0.95256 0.00000 0.00000 0.00026 0.00026 -0.95230 D55 1.02681 0.00000 0.00000 0.00002 0.00002 1.02683 D56 -2.14177 0.00000 0.00000 0.00006 0.00006 -2.14171 D57 3.13690 0.00000 0.00000 0.00007 0.00007 3.13697 D58 -0.03168 0.00000 0.00000 0.00011 0.00011 -0.03158 D59 -1.00380 0.00000 0.00000 -0.00005 -0.00005 -1.00385 D60 2.11080 0.00000 0.00000 -0.00001 -0.00001 2.11079 D61 -1.05307 0.00000 0.00000 0.00033 0.00033 -1.05275 D62 3.10704 0.00000 0.00000 0.00035 0.00035 3.10739 D63 1.06625 0.00000 0.00000 0.00034 0.00034 1.06660 D64 3.11348 0.00000 0.00000 0.00019 0.00019 3.11367 D65 0.99041 0.00000 0.00000 0.00022 0.00022 0.99062 D66 -1.05038 0.00000 0.00000 0.00021 0.00021 -1.05017 D67 0.95197 0.00001 0.00000 0.00033 0.00033 0.95230 D68 -1.17110 0.00000 0.00000 0.00035 0.00035 -1.17075 D69 3.07130 0.00000 0.00000 0.00034 0.00034 3.07165 D70 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D71 -3.11384 0.00000 0.00000 -0.00011 -0.00011 -3.11395 D72 3.11385 0.00000 0.00000 0.00010 0.00010 3.11395 D73 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D74 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D75 2.09982 0.00000 0.00000 -0.00045 -0.00045 2.09938 D76 -2.09663 0.00000 0.00000 -0.00040 -0.00040 -2.09702 D77 -2.09894 0.00000 0.00000 -0.00044 -0.00044 -2.09938 D78 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D79 2.08723 0.00000 0.00000 -0.00045 -0.00045 2.08678 D80 2.09739 0.00000 0.00000 -0.00036 -0.00036 2.09702 D81 -2.08636 0.00000 0.00000 -0.00043 -0.00043 -2.08679 D82 0.00037 0.00000 0.00000 -0.00038 -0.00038 0.00000 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.350535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5627 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5438 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0933 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1057 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4102 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0979 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4305 -DE/DX = 0.0 ! ! R11 R(4,12) 1.5438 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0942 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5163 -DE/DX = 0.0 ! ! R14 R(10,18) 1.5552 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0942 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5163 -DE/DX = 0.0 ! ! R17 R(12,21) 1.5552 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R19 R(14,16) 1.3391 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0868 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0947 -DE/DX = 0.0 ! ! R22 R(18,20) 1.0932 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5534 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0947 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.2232 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.5819 -DE/DX = 0.0 ! ! A3 A(2,1,10) 111.8374 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.2259 -DE/DX = 0.0 ! ! A5 A(4,1,10) 109.5996 -DE/DX = 0.0 ! ! A6 A(5,1,10) 110.2465 -DE/DX = 0.0 ! ! A7 A(1,2,3) 105.7209 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.3252 -DE/DX = 0.0 ! ! A9 A(2,3,7) 110.4909 -DE/DX = 0.0 ! ! A10 A(2,3,9) 106.9126 -DE/DX = 0.0 ! ! A11 A(6,3,7) 110.2417 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.3202 -DE/DX = 0.0 ! ! A13 A(7,3,9) 110.4811 -DE/DX = 0.0 ! ! A14 A(1,4,8) 111.221 -DE/DX = 0.0 ! ! A15 A(1,4,9) 104.2314 -DE/DX = 0.0 ! ! A16 A(1,4,12) 109.59 -DE/DX = 0.0 ! ! A17 A(8,4,9) 109.5904 -DE/DX = 0.0 ! ! A18 A(8,4,12) 110.24 -DE/DX = 0.0 ! ! A19 A(9,4,12) 111.8425 -DE/DX = 0.0 ! ! A20 A(3,9,4) 105.7202 -DE/DX = 0.0 ! ! A21 A(1,10,11) 110.3061 -DE/DX = 0.0 ! ! A22 A(1,10,14) 106.301 -DE/DX = 0.0 ! ! A23 A(1,10,18) 108.5461 -DE/DX = 0.0 ! ! A24 A(11,10,14) 112.6238 -DE/DX = 0.0 ! ! A25 A(11,10,18) 110.8274 -DE/DX = 0.0 ! ! A26 A(14,10,18) 108.0497 -DE/DX = 0.0 ! ! A27 A(4,12,13) 110.3021 -DE/DX = 0.0 ! ! A28 A(4,12,16) 106.3015 -DE/DX = 0.0 ! ! A29 A(4,12,21) 108.5394 -DE/DX = 0.0 ! ! A30 A(13,12,16) 112.6248 -DE/DX = 0.0 ! ! A31 A(13,12,21) 110.8285 -DE/DX = 0.0 ! ! A32 A(16,12,21) 108.0576 -DE/DX = 0.0 ! ! A33 A(10,14,15) 121.5937 -DE/DX = 0.0 ! ! A34 A(10,14,16) 114.5293 -DE/DX = 0.0 ! ! A35 A(15,14,16) 123.8573 -DE/DX = 0.0 ! ! A36 A(12,16,14) 114.53 -DE/DX = 0.0 ! ! A37 A(12,16,17) 121.5961 -DE/DX = 0.0 ! ! A38 A(14,16,17) 123.8544 -DE/DX = 0.0 ! ! A39 A(10,18,19) 108.8173 -DE/DX = 0.0 ! ! A40 A(10,18,20) 108.7899 -DE/DX = 0.0 ! ! A41 A(10,18,21) 109.6254 -DE/DX = 0.0 ! ! A42 A(19,18,20) 107.5761 -DE/DX = 0.0 ! ! A43 A(19,18,21) 111.0599 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.9042 -DE/DX = 0.0 ! ! A45 A(12,21,18) 109.6284 -DE/DX = 0.0 ! ! A46 A(12,21,22) 108.8207 -DE/DX = 0.0 ! ! A47 A(12,21,23) 108.7905 -DE/DX = 0.0 ! ! A48 A(18,21,22) 111.0604 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.9011 -DE/DX = 0.0 ! ! A50 A(22,21,23) 107.5718 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -21.1981 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 97.9185 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -139.517 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 118.0159 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0107 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -119.836 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.023 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -117.9821 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 122.1712 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -122.1432 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 119.8517 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.005 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -66.8355 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 170.7825 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 54.7671 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 178.0984 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 55.7163 -DE/DX = 0.0 ! ! D18 D(4,1,10,18) -60.2991 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 55.3492 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -67.0328 -DE/DX = 0.0 ! ! D21 D(5,1,10,18) 176.9518 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 154.2809 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -84.2219 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) 36.0463 -DE/DX = 0.0 ! ! D25 D(2,3,9,4) -36.0388 -DE/DX = 0.0 ! ! D26 D(6,3,9,4) -154.2766 -DE/DX = 0.0 ! ! D27 D(7,3,9,4) 84.2357 -DE/DX = 0.0 ! ! D28 D(1,4,9,3) 21.1782 -DE/DX = 0.0 ! ! D29 D(8,4,9,3) -97.9414 -DE/DX = 0.0 ! ! D30 D(12,4,9,3) 139.493 -DE/DX = 0.0 ! ! D31 D(1,4,12,13) -178.1034 -DE/DX = 0.0 ! ! D32 D(1,4,12,16) -55.7222 -DE/DX = 0.0 ! ! D33 D(1,4,12,21) 60.2994 -DE/DX = 0.0 ! ! D34 D(8,4,12,13) -55.3711 -DE/DX = 0.0 ! ! D35 D(8,4,12,16) 67.0101 -DE/DX = 0.0 ! ! D36 D(8,4,12,21) -176.9683 -DE/DX = 0.0 ! ! D37 D(9,4,12,13) 66.8233 -DE/DX = 0.0 ! ! D38 D(9,4,12,16) -170.7954 -DE/DX = 0.0 ! ! D39 D(9,4,12,21) -54.7739 -DE/DX = 0.0 ! ! D40 D(1,10,14,15) 122.7198 -DE/DX = 0.0 ! ! D41 D(1,10,14,16) -58.8339 -DE/DX = 0.0 ! ! D42 D(11,10,14,15) 1.8168 -DE/DX = 0.0 ! ! D43 D(11,10,14,16) -179.7369 -DE/DX = 0.0 ! ! D44 D(18,10,14,15) -120.931 -DE/DX = 0.0 ! ! D45 D(18,10,14,16) 57.5154 -DE/DX = 0.0 ! ! D46 D(1,10,18,19) -178.0594 -DE/DX = 0.0 ! ! D47 D(1,10,18,20) -61.1282 -DE/DX = 0.0 ! ! D48 D(1,10,18,21) 60.3019 -DE/DX = 0.0 ! ! D49 D(11,10,18,19) -56.7768 -DE/DX = 0.0 ! ! D50 D(11,10,18,20) 60.1544 -DE/DX = 0.0 ! ! D51 D(11,10,18,21) -178.4155 -DE/DX = 0.0 ! ! D52 D(14,10,18,19) 67.0611 -DE/DX = 0.0 ! ! D53 D(14,10,18,20) -176.0077 -DE/DX = 0.0 ! ! D54 D(14,10,18,21) -54.5776 -DE/DX = 0.0 ! ! D55 D(4,12,16,14) 58.832 -DE/DX = 0.0 ! ! D56 D(4,12,16,17) -122.7143 -DE/DX = 0.0 ! ! D57 D(13,12,16,14) 179.731 -DE/DX = 0.0 ! ! D58 D(13,12,16,17) -1.8152 -DE/DX = 0.0 ! ! D59 D(21,12,16,14) -57.5135 -DE/DX = 0.0 ! ! D60 D(21,12,16,17) 120.9402 -DE/DX = 0.0 ! ! D61 D(4,12,21,18) -60.3367 -DE/DX = 0.0 ! ! D62 D(4,12,21,22) 178.0202 -DE/DX = 0.0 ! ! D63 D(4,12,21,23) 61.0918 -DE/DX = 0.0 ! ! D64 D(13,12,21,18) 178.3892 -DE/DX = 0.0 ! ! D65 D(13,12,21,22) 56.7461 -DE/DX = 0.0 ! ! D66 D(13,12,21,23) -60.1823 -DE/DX = 0.0 ! ! D67 D(16,12,21,18) 54.5441 -DE/DX = 0.0 ! ! D68 D(16,12,21,22) -67.0991 -DE/DX = 0.0 ! ! D69 D(16,12,21,23) 175.9726 -DE/DX = 0.0 ! ! D70 D(10,14,16,12) 0.0041 -DE/DX = 0.0 ! ! D71 D(10,14,16,17) -178.4099 -DE/DX = 0.0 ! ! D72 D(15,14,16,12) 178.4105 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.0036 -DE/DX = 0.0 ! ! D74 D(10,18,21,12) 0.0222 -DE/DX = 0.0 ! ! D75 D(10,18,21,22) 120.3111 -DE/DX = 0.0 ! ! D76 D(10,18,21,23) -120.1278 -DE/DX = 0.0 ! ! D77 D(19,18,21,12) -120.2603 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0286 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) 119.5897 -DE/DX = 0.0 ! ! D80 D(20,18,21,12) 120.1715 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) -119.5396 -DE/DX = 0.0 ! ! 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SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 33 minutes 59.2 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 19:56:26 2017.