Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039796/Gau-99543.inp" -scrdir="/home/scan-user-1/run/10039796/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 99544. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.408108.cx1/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.85304 0.49521 0. C -1.46242 -0.15672 -1.16179 C -1.46375 2.55664 -1.16056 C -1.85344 1.90316 0.00078 H -2.3147 -0.05079 0.81744 H -2.31513 2.44801 0.81895 C -3.07633 0.50115 -2.40831 C -3.0765 1.9005 -2.40712 H -1.61823 3.63012 -1.26173 H -1.61666 -1.23003 -1.26471 C -0.37317 1.97214 -2.02631 H -0.43645 2.35796 -3.06057 H 0.60031 2.33841 -1.63499 C -0.37207 0.42958 -2.02648 H -0.43378 0.04388 -3.06087 H 0.60156 0.06469 -1.63418 H -2.75018 2.61561 -3.13791 H -2.7485 -0.21307 -3.13918 O -4.20301 0.03577 -1.69692 O -4.20359 2.36422 -1.69503 C -4.85797 1.19941 -1.12384 H -4.69141 1.19854 -0.03869 H -5.90359 1.1994 -1.45611 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C8 and C3 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.408 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1427 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0892 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3884 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.1414 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5101 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.086 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3994 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.0732 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4114 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0733 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.4115 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.453 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0979 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0971 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.043 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.891 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1463 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.5121 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.1307 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.0019 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 98.1007 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 95.2515 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.514 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 97.5458 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 120.1158 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.0043 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 98.1111 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 95.2537 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.5071 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.0432 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.1479 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.8878 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 107.8555 calculate D2E/DX2 analytically ! ! A20 A(2,7,18) 87.8093 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 101.9351 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 131.7684 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 109.2202 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 111.5722 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 107.8677 calculate D2E/DX2 analytically ! ! A26 A(3,8,17) 87.8927 calculate D2E/DX2 analytically ! ! A27 A(3,8,20) 101.9484 calculate D2E/DX2 analytically ! ! A28 A(7,8,17) 131.7338 calculate D2E/DX2 analytically ! ! A29 A(7,8,20) 109.211 calculate D2E/DX2 analytically ! ! A30 A(17,8,20) 111.554 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 111.0922 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 107.6482 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8069 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3383 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.4185 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.2084 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8106 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 111.0977 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 107.6366 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.4198 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.2038 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3435 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 107.1307 calculate D2E/DX2 analytically ! ! A44 A(8,20,21) 107.131 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.4951 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.7115 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.0664 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.7156 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.0692 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3552 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.1022 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -169.0403 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 35.4274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.9379 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -155.5325 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0278 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.1444 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -169.097 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0196 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 57.2553 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) -169.2713 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.6798 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 179.2736 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -47.2529 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 64.3386 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -63.9834 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 69.4901 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -178.9184 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -33.751 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -158.3591 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 86.7895 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 68.0593 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -56.5489 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -171.4003 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 169.6351 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 45.027 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -69.8244 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 65.1094 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -103.9231 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 169.0769 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 0.0445 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -35.444 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 155.5235 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,7) -57.2643 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,17) 169.2624 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,20) 57.6712 calculate D2E/DX2 analytically ! ! D38 D(9,3,8,7) -179.2783 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,17) 47.2485 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -64.3427 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 63.9835 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,17) -69.4897 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,20) 178.9191 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 158.2873 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -86.8638 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 33.688 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,12) 56.4357 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,13) 171.2846 calculate D2E/DX2 analytically ! ! D49 D(8,3,11,14) -68.1636 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -45.1517 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 69.6972 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -169.751 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,3) 0.0069 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,17) 103.6452 calculate D2E/DX2 analytically ! ! D55 D(2,7,8,20) -110.0334 calculate D2E/DX2 analytically ! ! D56 D(18,7,8,3) -103.5172 calculate D2E/DX2 analytically ! ! D57 D(18,7,8,17) 0.1211 calculate D2E/DX2 analytically ! ! D58 D(18,7,8,20) 146.4425 calculate D2E/DX2 analytically ! ! D59 D(19,7,8,3) 110.0301 calculate D2E/DX2 analytically ! ! D60 D(19,7,8,17) -146.3316 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,20) -0.0102 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 108.3928 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -5.5348 calculate D2E/DX2 analytically ! ! D64 D(18,7,19,21) -159.2255 calculate D2E/DX2 analytically ! ! D65 D(3,8,20,21) -108.393 calculate D2E/DX2 analytically ! ! D66 D(7,8,20,21) 5.5513 calculate D2E/DX2 analytically ! ! D67 D(17,8,20,21) 159.1323 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0456 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 125.0236 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -119.594 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.9213 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0566 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.439 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 119.7006 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.3214 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.061 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 8.7652 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -108.2107 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 124.6682 calculate D2E/DX2 analytically ! ! D80 D(8,20,21,19) -8.7712 calculate D2E/DX2 analytically ! ! D81 D(8,20,21,22) 108.202 calculate D2E/DX2 analytically ! ! D82 D(8,20,21,23) -124.6723 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853035 0.495208 0.000000 2 6 0 -1.462424 -0.156721 -1.161787 3 6 0 -1.463746 2.556643 -1.160559 4 6 0 -1.853442 1.903161 0.000775 5 1 0 -2.314696 -0.050787 0.817437 6 1 0 -2.315125 2.448009 0.818948 7 6 0 -3.076331 0.501148 -2.408313 8 6 0 -3.076498 1.900499 -2.407121 9 1 0 -1.618232 3.630125 -1.261730 10 1 0 -1.616661 -1.230026 -1.264711 11 6 0 -0.373169 1.972142 -2.026311 12 1 0 -0.436448 2.357957 -3.060572 13 1 0 0.600308 2.338408 -1.634986 14 6 0 -0.372072 0.429581 -2.026479 15 1 0 -0.433779 0.043883 -3.060865 16 1 0 0.601556 0.064690 -1.634178 17 1 0 -2.750180 2.615608 -3.137912 18 1 0 -2.748498 -0.213070 -3.139184 19 8 0 -4.203008 0.035775 -1.696920 20 8 0 -4.203590 2.364225 -1.695025 21 6 0 -4.857971 1.199414 -1.123837 22 1 0 -4.691414 1.198537 -0.038685 23 1 0 -5.903594 1.199401 -1.456114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388286 0.000000 3 C 2.397490 2.713365 0.000000 4 C 1.407953 2.397407 1.388380 0.000000 5 H 1.086022 2.157526 3.381608 2.167396 0.000000 6 H 2.167403 3.381572 2.157567 1.086010 2.498796 7 C 2.701196 2.142735 2.895234 3.043814 3.360087 8 C 3.044000 2.896247 2.141357 2.700710 3.845209 9 H 3.387447 3.791367 1.089250 2.152126 4.284520 10 H 2.152161 1.089204 3.791186 3.387386 2.492629 11 C 2.911576 2.542820 1.510141 2.510985 3.993579 12 H 3.852746 3.313852 2.169070 3.403903 4.936478 13 H 3.476990 3.271765 2.129091 2.980947 4.496652 14 C 2.510812 1.510069 2.542826 2.911298 3.477413 15 H 3.403950 2.169067 3.314507 3.853050 4.311385 16 H 2.980084 2.128894 3.271027 3.475638 3.811598 17 H 3.891973 3.639944 2.359728 3.341119 4.789999 18 H 3.340357 2.359504 3.638249 3.890874 3.983638 19 O 2.934789 2.798968 3.761119 3.448153 3.145665 20 O 3.448397 3.762114 2.798111 2.934538 3.963921 21 C 3.284594 3.656540 3.655705 3.284388 3.435083 22 H 2.924477 3.677562 3.677077 2.924404 2.818252 23 H 4.361558 4.652922 4.652065 4.361368 4.428566 6 7 8 9 10 6 H 0.000000 7 C 3.845116 0.000000 8 C 3.359610 1.399352 0.000000 9 H 2.492444 3.637472 2.535758 0.000000 10 H 4.284557 2.536814 3.638188 4.860152 0.000000 11 C 3.477519 3.101102 2.730959 2.209904 3.518549 12 H 4.311405 3.292744 2.757921 2.500171 4.182301 13 H 3.812290 4.182252 3.782441 2.594181 4.217319 14 C 3.993239 2.732020 3.102001 3.518698 2.209884 15 H 4.936824 2.760072 3.295204 4.183413 2.499645 16 H 4.495004 3.783733 4.182788 4.216456 2.594857 17 H 3.984232 2.260449 1.073275 2.414666 4.425229 18 H 4.789151 1.073198 2.260680 4.424080 2.414312 19 O 3.963908 1.411401 2.291420 4.448574 2.911743 20 O 3.145374 2.291408 1.411545 2.911069 4.449271 21 C 3.435035 2.304711 2.304774 4.052565 4.053161 22 H 2.818415 2.951268 2.951304 4.105229 4.105504 23 H 4.428548 3.063928 3.064054 4.930571 4.931181 11 12 13 14 15 11 C 0.000000 12 H 1.105691 0.000000 13 H 1.111280 1.762822 0.000000 14 C 1.542561 2.189093 2.177708 0.000000 15 H 2.189100 2.314076 2.892631 1.105679 0.000000 16 H 2.177666 2.893290 2.273718 1.111304 1.762892 17 H 2.701830 2.329318 3.682580 3.416050 3.461996 18 H 3.414063 3.458603 4.470699 2.701576 2.330254 19 O 4.304147 4.630232 5.327082 3.865199 4.008428 20 O 3.864661 4.007008 4.804343 4.305025 4.632600 21 C 4.639506 4.964175 5.599231 4.640118 4.965965 22 H 4.816260 5.346101 5.643563 4.816569 5.347359 23 H 5.613186 5.814312 6.605306 5.613882 5.816298 16 17 18 19 20 16 H 0.000000 17 H 4.472419 0.000000 18 H 3.683077 2.828679 0.000000 19 O 4.805061 3.292826 2.063407 0.000000 20 O 5.327381 2.063375 3.293226 2.328451 0.000000 21 C 5.599507 3.241124 3.241390 1.453085 1.453016 22 H 5.643291 3.921949 3.921817 2.083338 2.083330 23 H 6.605774 3.844230 3.844793 2.074610 2.074586 21 22 23 21 C 0.000000 22 H 1.097860 0.000000 23 H 1.097149 1.865070 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 0.600766 -0.704904 1.452072 2 6 0 0.991377 -1.356833 0.290285 3 6 0 0.990055 1.356531 0.291513 4 6 0 0.600359 0.703049 1.452847 5 1 0 0.139105 -1.250899 2.269509 6 1 0 0.138676 1.247897 2.271020 7 6 0 -0.622530 -0.698964 -0.956241 8 6 0 -0.622697 0.700387 -0.955049 9 1 0 0.835569 2.430013 0.190342 10 1 0 0.837139 -2.430138 0.187361 11 6 0 2.080632 0.772030 -0.574239 12 1 0 2.017353 1.157845 -1.608500 13 1 0 3.054109 1.138295 -0.182914 14 6 0 2.081729 -0.770531 -0.574407 15 1 0 2.020022 -1.156229 -1.608793 16 1 0 3.055357 -1.135423 -0.182106 17 1 0 -0.296379 1.415496 -1.685840 18 1 0 -0.294697 -1.413182 -1.687112 19 8 0 -1.749207 -1.164337 -0.244848 20 8 0 -1.749789 1.164113 -0.242953 21 6 0 -2.404170 -0.000698 0.328235 22 1 0 -2.237613 -0.001575 1.413387 23 1 0 -3.449793 -0.000710 -0.004042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534513 1.0812765 0.9941403 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.135282796943 -1.332075747526 2.744018405232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.135282796943 -1.332075747526 2.744018405232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.135282796943 -1.332075747526 2.744018405232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.135282796943 -1.332075747526 2.744018405232 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.873430378663 -2.564043155081 0.548559150485 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.873430378663 -2.564043155081 0.548559150485 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.873430378663 -2.564043155081 0.548559150485 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.873430378663 -2.564043155081 0.548559150485 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.870933129529 2.563471704222 0.550879734176 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.870933129529 2.563471704222 0.550879734176 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.870933129529 2.563471704222 0.550879734176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.870933129529 2.563471704222 0.550879734176 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.134514181121 1.328569830594 2.745482942985 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.134514181121 1.328569830594 2.745482942985 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.134514181121 1.328569830594 2.745482942985 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.134514181121 1.328569830594 2.745482942985 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.262869745760 -2.363856602614 4.288750466119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.262869745760 -2.363856602614 4.288750466119 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.262059945451 2.358183499489 4.291605842306 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.262059945451 2.358183499489 4.291605842306 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.176411620390 -1.320850337516 -1.807033607037 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.176411620390 -1.320850337516 -1.807033607037 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.176411620390 -1.320850337516 -1.807033607037 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.176411620390 -1.320850337516 -1.807033607037 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -1.176726705012 1.323539816324 -1.804781053486 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 -1.176726705012 1.323539816324 -1.804781053486 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 -1.176726705012 1.323539816324 -1.804781053486 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -1.176726705012 1.323539816324 -1.804781053486 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.578997281454 4.592058747964 0.359694251586 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.578997281454 4.592058747964 0.359694251586 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.581964305878 -4.592295607067 0.354060977984 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.581964305878 -4.592295607067 0.354060977984 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.931824777655 1.458924500431 -1.085154444822 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.931824777655 1.458924500431 -1.085154444822 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.931824777655 1.458924500431 -1.085154444822 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.931824777655 1.458924500431 -1.085154444822 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.812244935449 2.188009210984 -3.039624484747 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.812244935449 2.188009210984 -3.039624484747 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.771429835095 2.151066584635 -0.345657365871 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.771429835095 2.151066584635 -0.345657365871 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.933897256447 -1.456093333231 -1.085471918812 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.933897256447 -1.456093333231 -1.085471918812 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.933897256447 -1.456093333231 -1.085471918812 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.933897256447 -1.456093333231 -1.085471918812 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.817287788251 -2.184956901200 -3.040178174503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.817287788251 -2.184956901200 -3.040178174503 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.773787401471 -2.145637739223 -0.344130467155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.773787401471 -2.145637739223 -0.344130467155 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.560074797450 2.674899864973 -3.185775903864 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.560074797450 2.674899864973 -3.185775903864 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.556897288082 -2.670526873747 -3.188179635505 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.556897288082 -2.670526873747 -3.188179635505 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305522756774 -2.200277454872 -0.462695664185 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305522756774 -2.200277454872 -0.462695664185 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305522756774 -2.200277454872 -0.462695664185 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305522756774 -2.200277454872 -0.462695664185 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.306621746004 2.199855359454 -0.459114633163 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.306621746004 2.199855359454 -0.459114633163 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.306621746004 2.199855359454 -0.459114633163 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.306621746004 2.199855359454 -0.459114633163 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543223038467 -0.001318193470 0.620274257228 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543223038467 -0.001318193470 0.620274257228 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543223038467 -0.001318193470 0.620274257228 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543223038467 -0.001318193470 0.620274257228 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -4.228475923265 -0.002975542759 2.670914349781 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -4.228475923265 -0.002975542759 2.670914349781 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.519164146718 -0.001342386568 -0.007638273029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.519164146718 -0.001342386568 -0.007638273029 0.1612777588D+00 0.1000000000D+01 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 658.5873045143 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= 9.76D-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=164758057. 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) = -500.485131797 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.82D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.90D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 4.99D-10 3.31D-06. 59 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.71D-13 7.78D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.72D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16393 -19.16388 -10.28645 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18715 -10.18713 -10.18684 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99338 -0.83719 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60825 -0.60506 Alpha occ. eigenvalues -- -0.58894 -0.52806 -0.50099 -0.49187 -0.47368 Alpha occ. eigenvalues -- -0.45585 -0.44309 -0.42537 -0.41045 -0.39915 Alpha occ. eigenvalues -- -0.39271 -0.38373 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33181 -0.32312 -0.31942 -0.27337 -0.19886 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00592 0.01910 0.07807 0.10108 0.10698 Alpha virt. eigenvalues -- 0.11332 0.12970 0.13653 0.14142 0.14558 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17748 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20106 0.20490 0.24263 0.24354 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31326 0.32774 0.36081 0.43472 Alpha virt. eigenvalues -- 0.46753 0.47746 0.49764 0.50620 0.52493 Alpha virt. eigenvalues -- 0.53578 0.53751 0.56729 0.56856 0.57739 Alpha virt. eigenvalues -- 0.58339 0.60444 0.64144 0.65227 0.65945 Alpha virt. eigenvalues -- 0.68821 0.70223 0.72662 0.74489 0.77437 Alpha virt. eigenvalues -- 0.77594 0.80107 0.81622 0.83721 0.83794 Alpha virt. eigenvalues -- 0.84856 0.84877 0.86324 0.86490 0.88050 Alpha virt. eigenvalues -- 0.88423 0.89237 0.89326 0.90779 0.93822 Alpha virt. eigenvalues -- 0.94482 0.95440 0.96255 0.98256 1.02984 Alpha virt. eigenvalues -- 1.06446 1.08623 1.12203 1.14492 1.14723 Alpha virt. eigenvalues -- 1.19645 1.22467 1.23170 1.24546 1.29736 Alpha virt. eigenvalues -- 1.34481 1.37469 1.43123 1.44009 1.46358 Alpha virt. eigenvalues -- 1.47632 1.48045 1.54390 1.58060 1.63311 Alpha virt. eigenvalues -- 1.65290 1.65747 1.71053 1.72678 1.75622 Alpha virt. eigenvalues -- 1.76378 1.78705 1.85411 1.86714 1.89050 Alpha virt. eigenvalues -- 1.90426 1.93705 1.97113 1.98519 1.99433 Alpha virt. eigenvalues -- 2.01697 2.02781 2.02907 2.07053 2.09492 Alpha virt. eigenvalues -- 2.12022 2.15207 2.17232 2.19867 2.24161 Alpha virt. eigenvalues -- 2.24895 2.28817 2.29750 2.31932 2.32803 Alpha virt. eigenvalues -- 2.36712 2.40699 2.41053 2.44802 2.45850 Alpha virt. eigenvalues -- 2.46219 2.51501 2.54843 2.59465 2.63288 Alpha virt. eigenvalues -- 2.65850 2.68554 2.69545 2.70089 2.73517 Alpha virt. eigenvalues -- 2.75549 2.83973 2.85324 2.86962 2.93930 Alpha virt. eigenvalues -- 3.12530 3.13298 4.01595 4.11840 4.15135 Alpha virt. eigenvalues -- 4.24722 4.28718 4.39001 4.42124 4.46471 Alpha virt. eigenvalues -- 4.52186 4.64571 4.89258 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16393 -19.16388 -10.28645 -10.24268 -10.24214 1 1 C 1S 0.00002 -0.00001 -0.00006 -0.00014 -0.00016 2 2S 0.00006 -0.00006 -0.00013 -0.00024 -0.00048 3 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 4 2PY -0.00002 -0.00001 -0.00002 -0.00005 0.00004 5 2PZ -0.00003 0.00000 -0.00001 0.00016 0.00016 6 3S -0.00065 0.00065 0.00131 -0.00004 0.00143 7 3PX 0.00005 -0.00004 -0.00006 -0.00006 -0.00032 8 3PY -0.00022 0.00018 -0.00025 0.00030 0.00161 9 3PZ 0.00024 -0.00019 -0.00036 -0.00015 0.00004 10 4XX 0.00007 -0.00003 -0.00011 -0.00013 -0.00018 11 4YY 0.00006 -0.00002 -0.00006 -0.00013 -0.00015 12 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 -0.00011 13 4XY 0.00001 -0.00002 0.00002 -0.00006 -0.00008 14 4XZ 0.00002 0.00000 -0.00002 0.00006 0.00005 15 4YZ 0.00001 -0.00001 0.00001 0.00004 -0.00003 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 -0.00019 17 2S -0.00010 0.00002 0.00017 -0.00048 -0.00101 18 2PX -0.00007 -0.00001 -0.00002 0.00005 -0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 -0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00004 -0.00014 21 3S 0.00091 -0.00027 -0.00122 0.00201 0.00437 22 3PX 0.00025 0.00009 0.00029 -0.00110 -0.00154 23 3PY 0.00034 -0.00015 -0.00060 0.00031 0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 -0.00007 26 4YY 0.00000 -0.00001 0.00004 -0.00019 -0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 -0.00018 28 4XY 0.00002 0.00001 0.00003 -0.00010 -0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 31 3 C 1S 0.00000 -0.00001 0.00005 -0.00007 0.00019 32 2S 0.00002 -0.00010 0.00017 -0.00048 0.00101 33 2PX 0.00000 -0.00007 -0.00002 0.00004 0.00003 34 2PY 0.00001 0.00000 -0.00004 0.00005 -0.00009 35 2PZ 0.00000 0.00002 0.00000 -0.00005 0.00014 36 3S -0.00034 0.00088 -0.00123 0.00201 -0.00437 37 3PX 0.00007 0.00025 0.00029 -0.00111 0.00154 38 3PY 0.00018 -0.00032 0.00060 -0.00031 0.00116 39 3PZ -0.00007 -0.00033 -0.00042 -0.00013 -0.00011 40 4XX -0.00001 0.00004 0.00004 -0.00004 0.00007 41 4YY -0.00001 0.00000 0.00004 -0.00019 0.00026 42 4ZZ 0.00001 0.00002 0.00005 -0.00011 0.00018 43 4XY -0.00001 -0.00002 -0.00004 0.00010 -0.00017 44 4XZ 0.00001 0.00000 0.00003 0.00010 -0.00014 45 4YZ 0.00001 0.00002 0.00001 0.00001 -0.00004 46 4 C 1S -0.00002 0.00002 -0.00006 -0.00014 0.00016 47 2S -0.00006 0.00005 -0.00013 -0.00024 0.00048 48 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 49 2PY 0.00001 0.00002 0.00002 0.00005 0.00004 50 2PZ 0.00000 -0.00003 -0.00001 0.00016 -0.00016 51 3S 0.00071 -0.00059 0.00132 -0.00004 -0.00143 52 3PX -0.00005 0.00005 -0.00006 -0.00006 0.00032 53 3PY -0.00020 0.00020 0.00025 -0.00031 0.00161 54 3PZ -0.00021 0.00022 -0.00036 -0.00016 -0.00003 55 4XX -0.00004 0.00007 -0.00011 -0.00013 0.00018 56 4YY -0.00002 0.00005 -0.00006 -0.00013 0.00015 57 4ZZ -0.00002 0.00004 -0.00004 -0.00011 0.00011 58 4XY 0.00002 -0.00001 -0.00002 0.00006 -0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00006 -0.00005 60 4YZ 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 61 5 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 62 2S -0.00003 0.00001 -0.00023 -0.00002 0.00006 63 6 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 64 2S 0.00002 -0.00003 -0.00023 -0.00002 -0.00006 65 7 C 1S 0.00000 -0.00001 -0.00015 0.70186 0.70266 66 2S 0.00024 0.00008 -0.00042 0.03469 0.03583 67 2PX -0.00028 0.00003 -0.00001 -0.00032 -0.00027 68 2PY -0.00015 -0.00003 -0.00014 -0.00022 0.00013 69 2PZ 0.00017 -0.00002 0.00000 0.00053 0.00063 70 3S -0.00210 0.00006 0.00097 -0.00805 -0.02101 71 3PX 0.00114 -0.00041 -0.00072 -0.00015 0.00040 72 3PY 0.00074 0.00006 0.00052 0.00078 -0.00506 73 3PZ -0.00074 0.00035 0.00075 -0.00103 -0.00366 74 4XX 0.00014 -0.00003 0.00007 -0.00633 -0.00606 75 4YY 0.00010 -0.00010 -0.00004 -0.00637 -0.00573 76 4ZZ 0.00006 -0.00003 -0.00006 -0.00633 -0.00601 77 4XY 0.00009 0.00002 -0.00004 0.00007 -0.00005 78 4XZ -0.00008 0.00001 -0.00015 -0.00017 -0.00015 79 4YZ -0.00007 -0.00003 -0.00001 0.00011 0.00003 80 8 C 1S -0.00001 0.00000 -0.00015 0.70231 -0.70222 81 2S 0.00006 0.00025 -0.00042 0.03471 -0.03581 82 2PX 0.00006 -0.00027 -0.00001 -0.00032 0.00027 83 2PY 0.00002 0.00015 0.00014 0.00022 0.00013 84 2PZ -0.00004 0.00017 0.00000 0.00053 -0.00063 85 3S 0.00023 -0.00209 0.00097 -0.00807 0.02101 86 3PX -0.00050 0.00110 -0.00072 -0.00015 -0.00040 87 3PY 0.00000 -0.00074 -0.00052 -0.00078 -0.00507 88 3PZ 0.00041 -0.00071 0.00075 -0.00104 0.00366 89 4XX -0.00004 0.00014 0.00007 -0.00634 0.00605 90 4YY -0.00011 0.00009 -0.00004 -0.00637 0.00572 91 4ZZ -0.00004 0.00005 -0.00006 -0.00633 0.00600 92 4XY -0.00002 -0.00009 0.00004 -0.00007 -0.00005 93 4XZ 0.00002 -0.00007 -0.00015 -0.00017 0.00015 94 4YZ 0.00002 0.00007 0.00001 -0.00011 0.00003 95 9 H 1S 0.00000 0.00002 0.00001 -0.00010 0.00014 96 2S -0.00003 0.00003 -0.00016 -0.00016 0.00019 97 10 H 1S 0.00002 0.00000 0.00001 -0.00010 -0.00014 98 2S 0.00003 -0.00003 -0.00016 -0.00016 -0.00019 99 11 C 1S -0.00001 0.00003 -0.00002 -0.00007 0.00004 100 2S -0.00003 0.00014 -0.00005 -0.00012 0.00011 101 2PX 0.00001 -0.00001 0.00001 0.00014 -0.00013 102 2PY -0.00002 -0.00001 0.00004 0.00003 0.00001 103 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 104 3S 0.00032 -0.00095 0.00014 0.00028 0.00031 105 3PX -0.00019 0.00048 -0.00023 -0.00037 0.00039 106 3PY -0.00015 0.00003 -0.00017 0.00004 -0.00019 107 3PZ 0.00002 -0.00012 0.00008 -0.00035 0.00053 108 4XX -0.00001 0.00000 0.00000 -0.00004 0.00002 109 4YY 0.00000 0.00003 -0.00003 -0.00006 0.00005 110 4ZZ 0.00000 0.00003 -0.00001 -0.00003 0.00003 111 4XY 0.00001 0.00001 0.00001 -0.00003 -0.00001 112 4XZ 0.00000 0.00003 -0.00002 0.00002 -0.00001 113 4YZ 0.00000 -0.00001 -0.00001 0.00002 -0.00006 114 12 H 1S -0.00002 0.00007 -0.00002 -0.00005 0.00005 115 2S 0.00001 -0.00003 0.00006 -0.00037 0.00027 116 13 H 1S 0.00000 0.00001 0.00001 0.00000 -0.00004 117 2S 0.00005 -0.00009 0.00008 0.00039 -0.00043 118 14 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00004 119 2S 0.00014 -0.00002 -0.00005 -0.00012 -0.00011 120 2PX -0.00001 0.00001 0.00001 0.00014 0.00013 121 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 122 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 123 3S -0.00098 0.00024 0.00014 0.00027 -0.00031 124 3PX 0.00049 -0.00015 -0.00022 -0.00036 -0.00039 125 3PY -0.00004 0.00015 0.00017 -0.00005 -0.00019 126 3PZ -0.00012 0.00000 0.00008 -0.00035 -0.00053 127 4XX 0.00000 0.00000 0.00000 -0.00004 -0.00002 128 4YY 0.00003 0.00000 -0.00003 -0.00006 -0.00005 129 4ZZ 0.00003 0.00000 -0.00001 -0.00003 -0.00003 130 4XY -0.00001 -0.00001 -0.00001 0.00003 -0.00001 131 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 132 4YZ 0.00001 0.00000 0.00001 -0.00002 -0.00006 133 15 H 1S 0.00007 -0.00001 -0.00002 -0.00005 -0.00005 134 2S -0.00003 0.00001 0.00006 -0.00037 -0.00027 135 16 H 1S 0.00001 0.00001 0.00001 0.00000 0.00004 136 2S -0.00009 0.00004 0.00008 0.00039 0.00043 137 17 H 1S 0.00006 0.00011 0.00006 -0.00022 0.00011 138 2S 0.00012 0.00009 0.00034 0.00161 -0.00052 139 18 H 1S 0.00010 0.00007 0.00006 -0.00022 -0.00011 140 2S 0.00009 0.00012 0.00034 0.00161 0.00052 141 19 O 1S 0.99189 0.04069 -0.00008 -0.00004 -0.00015 142 2S 0.02570 0.00111 -0.00008 0.00002 -0.00046 143 2PX 0.00024 0.00001 0.00008 -0.00008 -0.00005 144 2PY 0.00086 0.00002 0.00000 0.00003 -0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 0.00001 146 3S 0.01301 0.00038 0.00171 0.00046 0.00428 147 3PX 0.00038 -0.00009 -0.00059 0.00045 0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00060 0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 -0.00001 150 4XX -0.00818 -0.00032 -0.00019 -0.00020 -0.00042 151 4YY -0.00826 -0.00037 -0.00051 -0.00005 -0.00042 152 4ZZ -0.00818 -0.00031 -0.00007 -0.00008 -0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00008 -0.00015 154 4XZ 0.00003 0.00002 0.00017 0.00028 0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 0.00012 156 20 O 1S -0.04068 0.99189 -0.00008 -0.00004 0.00015 157 2S -0.00100 0.02571 -0.00008 0.00002 0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 0.00005 159 2PY 0.00005 -0.00086 0.00000 -0.00003 -0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 -0.00001 161 3S -0.00068 0.01300 0.00171 0.00047 -0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00046 -0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00059 0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 0.00001 165 4XX 0.00035 -0.00818 -0.00019 -0.00020 0.00042 166 4YY 0.00030 -0.00826 -0.00052 -0.00005 0.00042 167 4ZZ 0.00036 -0.00818 -0.00007 -0.00008 0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 -0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 -0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00185 -0.00201 -0.01419 0.00283 0.00000 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00000 178 3PY 0.00079 -0.00073 0.00000 0.00000 0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00066 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 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1.99201 172 2S 0.71441 173 2PX 0.70983 174 2PY 0.51693 175 2PZ 0.73149 176 3S 0.46943 177 3PX 0.23155 178 3PY 0.10868 179 3PZ 0.24867 180 4XX 0.01213 181 4YY 0.00097 182 4ZZ 0.01387 183 4XY 0.01753 184 4XZ 0.00775 185 4YZ 0.01664 186 22 H 1S 0.53879 187 2S 0.31009 188 23 H 1S 0.53920 189 2S 0.31088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882469 0.528011 -0.040448 0.551403 0.368952 -0.050664 2 C 0.528011 5.034202 -0.023540 -0.040514 -0.050528 0.005938 3 C -0.040448 -0.023540 5.034170 0.527902 0.005936 -0.050514 4 C 0.551403 -0.040514 0.527902 4.882816 -0.050676 0.368953 5 H 0.368952 -0.050528 0.005936 -0.050676 0.612721 -0.007235 6 H -0.050664 0.005938 -0.050514 0.368953 -0.007235 0.612701 7 C -0.021648 0.159037 -0.012673 -0.036136 0.000661 0.000523 8 C -0.036036 -0.012616 0.159208 -0.021774 0.000525 0.000655 9 H 0.006847 0.000279 0.361982 -0.036893 -0.000140 -0.007365 10 H -0.036895 0.361982 0.000277 0.006848 -0.007365 -0.000140 11 C -0.029310 -0.038513 0.365851 -0.024933 -0.000131 0.005177 12 H 0.000771 0.002017 -0.039177 0.004050 0.000015 -0.000175 13 H 0.002362 0.002076 -0.032995 -0.006282 0.000006 -0.000024 14 C -0.024948 0.365931 -0.038506 -0.029298 0.005176 -0.000131 15 H 0.004050 -0.039125 0.002022 0.000770 -0.000175 0.000015 16 H -0.006302 -0.033054 0.002069 0.002371 -0.000024 0.000005 17 H 0.001385 0.002267 -0.034854 0.000177 0.000013 -0.000176 18 H 0.000161 -0.034816 0.002270 0.001388 -0.000176 0.000013 19 O 0.003097 -0.032914 -0.000168 0.002959 0.000092 -0.000046 20 O 0.002943 -0.000165 -0.032968 0.003109 -0.000046 0.000096 21 C -0.000116 0.000363 0.000364 -0.000106 -0.000235 -0.000234 22 H -0.000758 0.001402 0.001405 -0.000771 0.001129 0.001126 23 H 0.000461 -0.000134 -0.000134 0.000462 -0.000005 -0.000005 7 8 9 10 11 12 1 C -0.021648 -0.036036 0.006847 -0.036895 -0.029310 0.000771 2 C 0.159037 -0.012616 0.000279 0.361982 -0.038513 0.002017 3 C -0.012673 0.159208 0.361982 0.000277 0.365851 -0.039177 4 C -0.036136 -0.021774 -0.036893 0.006848 -0.024933 0.004050 5 H 0.000661 0.000525 -0.000140 -0.007365 -0.000131 0.000015 6 H 0.000523 0.000655 -0.007365 -0.000140 0.005177 -0.000175 7 C 4.931840 0.471458 0.001641 -0.014479 -0.012993 0.000643 8 C 0.471458 4.932122 -0.014506 0.001634 -0.025195 -0.006431 9 H 0.001641 -0.014506 0.607342 -0.000004 -0.051157 -0.001357 10 H -0.014479 0.001634 -0.000004 0.607344 0.005494 -0.000179 11 C -0.012993 -0.025195 -0.051157 0.005494 5.086203 0.358996 12 H 0.000643 -0.006431 -0.001357 -0.000179 0.358996 0.627298 13 H 0.000493 0.002912 -0.000904 -0.000119 0.363272 -0.042685 14 C -0.025079 -0.012959 0.005492 -0.051172 0.334347 -0.030679 15 H -0.006411 0.000640 -0.000179 -0.001375 -0.030674 -0.012254 16 H 0.002905 0.000492 -0.000119 -0.000890 -0.035459 0.004910 17 H -0.040665 0.367973 -0.000548 -0.000062 -0.002556 0.008635 18 H 0.367996 -0.040675 -0.000062 -0.000541 0.000143 -0.000588 19 O 0.226672 -0.036329 -0.000020 0.001668 0.000257 -0.000005 20 O -0.036304 0.226601 0.001667 -0.000020 0.000867 0.000187 21 C -0.053325 -0.053360 -0.000118 -0.000118 -0.000034 -0.000011 22 H 0.003749 0.003744 -0.000006 -0.000006 -0.000039 -0.000003 23 H 0.004155 0.004162 0.000001 0.000001 0.000005 0.000000 13 14 15 16 17 18 1 C 0.002362 -0.024948 0.004050 -0.006302 0.001385 0.000161 2 C 0.002076 0.365931 -0.039125 -0.033054 0.002267 -0.034816 3 C -0.032995 -0.038506 0.002022 0.002069 -0.034854 0.002270 4 C -0.006282 -0.029298 0.000770 0.002371 0.000177 0.001388 5 H 0.000006 0.005176 -0.000175 -0.000024 0.000013 -0.000176 6 H -0.000024 -0.000131 0.000015 0.000005 -0.000176 0.000013 7 C 0.000493 -0.025079 -0.006411 0.002905 -0.040665 0.367996 8 C 0.002912 -0.012959 0.000640 0.000492 0.367973 -0.040675 9 H -0.000904 0.005492 -0.000179 -0.000119 -0.000548 -0.000062 10 H -0.000119 -0.051172 -0.001375 -0.000890 -0.000062 -0.000541 11 C 0.363272 0.334347 -0.030674 -0.035459 -0.002556 0.000143 12 H -0.042685 -0.030679 -0.012254 0.004910 0.008635 -0.000588 13 H 0.608914 -0.035420 0.004900 -0.011031 -0.000343 0.000025 14 C -0.035420 5.085923 0.359030 0.363312 0.000141 -0.002538 15 H 0.004900 0.359030 0.627191 -0.042675 -0.000584 0.008610 16 H -0.011031 0.363312 -0.042675 0.608937 0.000025 -0.000343 17 H -0.000343 0.000141 -0.000584 0.000025 0.562723 -0.001621 18 H 0.000025 -0.002538 0.008610 -0.000343 -0.001621 0.562644 19 O -0.000001 0.000864 0.000186 -0.000042 0.002058 -0.034818 20 O -0.000042 0.000256 -0.000005 -0.000001 -0.034821 0.002059 21 C 0.000001 -0.000033 -0.000011 0.000001 0.005551 0.005554 22 H 0.000002 -0.000039 -0.000003 0.000002 -0.000345 -0.000344 23 H 0.000000 0.000005 0.000000 0.000000 0.000066 0.000065 19 20 21 22 23 1 C 0.003097 0.002943 -0.000116 -0.000758 0.000461 2 C -0.032914 -0.000165 0.000363 0.001402 -0.000134 3 C -0.000168 -0.032968 0.000364 0.001405 -0.000134 4 C 0.002959 0.003109 -0.000106 -0.000771 0.000462 5 H 0.000092 -0.000046 -0.000235 0.001129 -0.000005 6 H -0.000046 0.000096 -0.000234 0.001126 -0.000005 7 C 0.226672 -0.036304 -0.053325 0.003749 0.004155 8 C -0.036329 0.226601 -0.053360 0.003744 0.004162 9 H -0.000020 0.001667 -0.000118 -0.000006 0.000001 10 H 0.001668 -0.000020 -0.000118 -0.000006 0.000001 11 C 0.000257 0.000867 -0.000034 -0.000039 0.000005 12 H -0.000005 0.000187 -0.000011 -0.000003 0.000000 13 H -0.000001 -0.000042 0.000001 0.000002 0.000000 14 C 0.000864 0.000256 -0.000033 -0.000039 0.000005 15 H 0.000186 -0.000005 -0.000011 -0.000003 0.000000 16 H -0.000042 -0.000001 0.000001 0.000002 0.000000 17 H 0.002058 -0.034821 0.005551 -0.000345 0.000066 18 H -0.034818 0.002059 0.005554 -0.000344 0.000065 19 O 8.234477 -0.040882 0.250621 -0.044662 -0.037531 20 O -0.040882 8.234629 0.250670 -0.044668 -0.037538 21 C 0.250621 0.250670 4.669255 0.361532 0.355663 22 H -0.044662 -0.044668 0.361532 0.626114 -0.059680 23 H -0.037531 -0.037538 0.355663 -0.059680 0.620060 Mulliken charges: 1 1 C -0.105787 2 C -0.157584 3 C -0.157480 4 C -0.105828 5 H 0.121511 6 H 0.121504 7 C 0.087940 8 C 0.087752 9 H 0.128125 10 H 0.128115 11 C -0.269617 12 H 0.126022 13 H 0.144883 14 C -0.269676 15 H 0.126056 16 H 0.144910 17 H 0.165559 18 H 0.165591 19 O -0.495532 20 O -0.495626 21 C 0.208125 22 H 0.151119 23 H 0.149919 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015724 2 C -0.029469 3 C -0.029355 4 C 0.015676 7 C 0.253530 8 C 0.253311 11 C 0.001288 14 C 0.001291 19 O -0.495532 20 O -0.495626 21 C 0.509163 APT charges: 1 1 C -0.497345 2 C -0.482002 3 C -0.482346 4 C -0.497523 5 H 0.489212 6 H 0.489247 7 C -0.353659 8 C -0.354042 9 H 0.466559 10 H 0.466473 11 C -0.945735 12 H 0.407635 13 H 0.558244 14 C -0.946104 15 H 0.408006 16 H 0.558097 17 H 0.483384 18 H 0.483122 19 O -0.332908 20 O -0.333046 21 C -0.524109 22 H 0.304379 23 H 0.634460 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008132 2 C -0.015529 3 C -0.015786 4 C -0.008276 7 C 0.129462 8 C 0.129342 11 C 0.020143 14 C 0.019999 19 O -0.332908 20 O -0.333046 21 C 0.414730 Electronic spatial extent (au): = 1411.0255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4385 Y= -0.0002 Z= -0.6644 Tot= 0.7960 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6241 YY= -66.2821 ZZ= -62.7803 XY= 0.0034 XZ= -3.8735 YZ= -0.0037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0620 YY= -1.7199 ZZ= 1.7819 XY= 0.0034 XZ= -3.8735 YZ= -0.0037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3738 YYY= 0.0067 ZZZ= -3.1506 XYY= 4.3886 XXY= -0.0102 XXZ= 2.3019 XZZ= -9.8002 YZZ= -0.0049 YYZ= -2.9588 XYZ= 0.0147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.8608 YYYY= -455.1712 ZZZZ= -374.1733 XXXY= 0.0482 XXXZ= -9.5973 YYYX= -0.0045 YYYZ= 0.0010 ZZZX= -10.5831 ZZZY= 0.0135 XXYY= -266.4133 XXZZ= -239.6168 YYZZ= -133.2945 XXYZ= -0.0084 YYXZ= -2.6203 ZZXY= -0.0085 N-N= 6.585873045143D+02 E-N=-2.482243610691D+03 KE= 4.957890526696D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163926 29.027139 2 O -19.163881 29.027142 3 O -10.286453 15.889738 4 O -10.242676 15.882573 5 O -10.242140 15.893707 6 O -10.187152 15.884990 7 O -10.187126 15.886057 8 O -10.186840 15.885196 9 O -10.186674 15.891326 10 O -10.168966 15.876893 11 O -10.168457 15.886268 12 O -1.082299 2.281189 13 O -0.993379 2.765563 14 O -0.837190 1.387769 15 O -0.757765 1.701629 16 O -0.738130 1.479131 17 O -0.733943 1.508632 18 O -0.638588 1.878900 19 O -0.608252 1.658191 20 O -0.605057 1.474493 21 O -0.588936 1.404286 22 O -0.528060 1.220369 23 O -0.500993 1.094625 24 O -0.491873 1.131665 25 O -0.473676 1.379790 26 O -0.455845 1.073620 27 O -0.443091 1.579215 28 O -0.425368 1.499111 29 O -0.410449 1.463248 30 O -0.399148 1.225058 31 O -0.392706 1.412714 32 O -0.383729 1.618973 33 O -0.360428 1.478142 34 O -0.355795 1.406919 35 O -0.342292 2.175025 36 O -0.331812 1.832056 37 O -0.323120 1.600093 38 O -0.319421 1.390338 39 O -0.273368 1.543230 40 O -0.198858 1.476988 41 O -0.186859 1.722537 42 V 0.005922 1.530702 43 V 0.019103 1.559369 44 V 0.078065 0.905420 45 V 0.101084 1.301877 46 V 0.106977 1.765994 47 V 0.113315 0.960038 48 V 0.129695 1.413102 49 V 0.136528 1.020776 50 V 0.141424 1.650133 51 V 0.145581 1.326920 52 V 0.165782 1.506290 53 V 0.171156 1.266033 54 V 0.177476 2.081493 55 V 0.186048 1.325455 56 V 0.193992 1.257254 57 V 0.201056 1.189906 58 V 0.204900 1.858397 59 V 0.242634 1.294921 60 V 0.243542 1.343927 61 V 0.246196 1.479836 62 V 0.309019 1.659778 63 V 0.313265 1.479107 64 V 0.327743 1.969905 65 V 0.360810 2.360534 66 V 0.434718 1.985336 67 V 0.467531 1.773582 68 V 0.477462 1.914411 69 V 0.497640 1.772640 70 V 0.506197 2.037929 71 V 0.524930 2.185139 72 V 0.535784 2.539171 73 V 0.537510 1.838478 74 V 0.567290 1.920648 75 V 0.568556 2.043371 76 V 0.577389 1.970386 77 V 0.583392 2.334084 78 V 0.604437 2.045908 79 V 0.641441 2.022174 80 V 0.652273 2.614876 81 V 0.659451 2.489207 82 V 0.688210 2.482656 83 V 0.702228 2.264510 84 V 0.726624 2.406929 85 V 0.744893 2.523239 86 V 0.774369 2.633684 87 V 0.775936 2.351450 88 V 0.801070 2.692954 89 V 0.816224 2.476330 90 V 0.837214 2.554553 91 V 0.837943 2.585449 92 V 0.848557 2.558561 93 V 0.848774 2.766873 94 V 0.863240 2.746040 95 V 0.864897 2.527284 96 V 0.880499 2.371564 97 V 0.884232 2.798280 98 V 0.892373 2.699165 99 V 0.893263 2.452486 100 V 0.907791 2.747466 101 V 0.938223 2.572319 102 V 0.944825 2.524313 103 V 0.954396 2.755093 104 V 0.962552 2.529901 105 V 0.982560 2.441693 106 V 1.029837 2.689928 107 V 1.064457 2.450839 108 V 1.086230 2.994410 109 V 1.122027 2.877330 110 V 1.144920 2.503400 111 V 1.147233 2.553805 112 V 1.196448 2.585817 113 V 1.224666 2.451657 114 V 1.231700 2.877669 115 V 1.245457 2.477751 116 V 1.297356 2.511092 117 V 1.344809 2.607040 118 V 1.374685 3.123959 119 V 1.431227 2.578063 120 V 1.440085 2.656572 121 V 1.463578 2.576132 122 V 1.476324 2.705590 123 V 1.480454 2.654402 124 V 1.543902 2.793808 125 V 1.580602 2.915496 126 V 1.633108 2.802689 127 V 1.652896 2.866785 128 V 1.657472 2.802617 129 V 1.710532 2.860769 130 V 1.726780 2.975237 131 V 1.756217 2.871020 132 V 1.763778 3.101071 133 V 1.787051 3.000089 134 V 1.854113 3.079400 135 V 1.867139 3.243992 136 V 1.890505 3.358997 137 V 1.904259 3.244825 138 V 1.937050 3.851056 139 V 1.971130 3.351370 140 V 1.985187 3.390039 141 V 1.994335 3.626912 142 V 2.016971 3.348734 143 V 2.027814 3.710017 144 V 2.029071 3.573970 145 V 2.070531 3.515213 146 V 2.094924 3.415760 147 V 2.120224 3.509924 148 V 2.152069 3.659986 149 V 2.172325 3.668585 150 V 2.198671 3.524906 151 V 2.241607 3.550283 152 V 2.248949 3.642668 153 V 2.288173 3.667156 154 V 2.297503 3.636173 155 V 2.319324 3.622477 156 V 2.328033 3.671339 157 V 2.367117 3.732971 158 V 2.406988 3.698380 159 V 2.410534 3.830577 160 V 2.448020 3.862400 161 V 2.458504 3.839057 162 V 2.462194 3.861136 163 V 2.515010 3.921300 164 V 2.548435 4.010583 165 V 2.594650 4.320969 166 V 2.632884 4.380353 167 V 2.658504 4.255531 168 V 2.685542 4.264878 169 V 2.695450 4.394548 170 V 2.700894 4.328697 171 V 2.735172 4.248688 172 V 2.755488 4.280725 173 V 2.839733 4.447077 174 V 2.853244 4.627218 175 V 2.869615 4.634611 176 V 2.939303 4.756089 177 V 3.125300 4.954456 178 V 3.132983 4.821280 179 V 4.015946 10.859446 180 V 4.118402 10.602924 181 V 4.151352 10.153207 182 V 4.247218 10.260370 183 V 4.287179 10.374944 184 V 4.390011 10.569012 185 V 4.421237 10.507074 186 V 4.464711 10.424765 187 V 4.521855 10.546640 188 V 4.645710 10.712824 189 V 4.892579 11.636014 Total kinetic energy from orbitals= 4.957890526696D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.829 -0.024 173.586 16.436 0.015 165.669 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004943110 0.015284338 0.013732863 2 6 -0.011038588 0.001655062 -0.018281705 3 6 -0.011030605 -0.001624200 -0.018282749 4 6 0.004988891 -0.015272420 0.013725930 5 1 -0.001475925 -0.000386554 -0.000142304 6 1 -0.001483700 0.000386842 -0.000141562 7 6 -0.004293945 -0.014672547 0.020454303 8 6 -0.004300632 0.014651332 0.020460113 9 1 0.001651584 0.000135965 0.003603081 10 1 0.001652269 -0.000169041 0.003618021 11 6 0.014031546 0.008936159 -0.000109295 12 1 -0.000767925 0.000222012 0.004950456 13 1 -0.005674751 -0.002519655 -0.003741852 14 6 0.014050009 -0.008906357 -0.000097848 15 1 -0.000771527 -0.000222179 0.004948517 16 1 -0.005676363 0.002507144 -0.003764331 17 1 -0.000330481 -0.003917489 -0.011745197 18 1 -0.000366419 0.003920395 -0.011796762 19 8 -0.003973782 0.018058293 -0.000434840 20 8 -0.003960280 -0.018077689 -0.000476603 21 6 0.022890382 0.000020802 -0.021282484 22 1 -0.008500608 -0.000002002 -0.002823420 23 1 -0.000562261 -0.000008209 0.007627668 ------------------------------------------------------------------- Cartesian Forces: Max 0.022890382 RMS 0.009300329 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015477486 RMS 0.003591653 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04160 0.00021 0.00190 0.00242 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02904 0.03345 0.03486 Eigenvalues --- 0.03606 0.04080 0.04375 0.04644 0.05189 Eigenvalues --- 0.05194 0.05538 0.07203 0.07276 0.07504 Eigenvalues --- 0.07649 0.07882 0.08526 0.09266 0.09516 Eigenvalues --- 0.09583 0.10107 0.10657 0.10978 0.11818 Eigenvalues --- 0.11897 0.12702 0.14579 0.18652 0.19123 Eigenvalues --- 0.23562 0.25505 0.25893 0.26150 0.28652 Eigenvalues --- 0.29814 0.29992 0.30413 0.31515 0.31911 Eigenvalues --- 0.32177 0.32741 0.33971 0.35267 0.35276 Eigenvalues --- 0.35974 0.36063 0.37416 0.38793 0.39131 Eigenvalues --- 0.41548 0.41729 0.43888 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 -0.55224 -0.55162 0.18625 -0.18625 -0.14237 D64 R12 D33 D3 D34 1 0.14222 0.13194 -0.12185 0.12181 -0.12041 RFO step: Lambda0=4.229384773D-03 Lambda=-1.19605298D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03927317 RMS(Int)= 0.00049702 Iteration 2 RMS(Cart)= 0.00048863 RMS(Int)= 0.00016106 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62348 0.01195 0.00000 -0.00445 -0.00459 2.61889 R2 2.66065 -0.01158 0.00000 0.00278 0.00249 2.66313 R3 2.05228 0.00071 0.00000 0.00191 0.00191 2.05420 R4 4.04918 0.00081 0.00000 0.18331 0.18343 4.23262 R5 2.05830 -0.00041 0.00000 -0.00072 -0.00072 2.05757 R6 2.85362 0.00361 0.00000 0.00567 0.00562 2.85924 R7 2.62366 0.01194 0.00000 -0.00452 -0.00466 2.61900 R8 4.04658 0.00080 0.00000 0.18387 0.18399 4.23057 R9 2.05838 -0.00043 0.00000 -0.00078 -0.00078 2.05761 R10 2.85375 0.00359 0.00000 0.00559 0.00555 2.85930 R11 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R12 2.64439 0.00248 0.00000 -0.02290 -0.02274 2.62165 R13 2.02805 0.00531 0.00000 0.00890 0.00890 2.03695 R14 2.66716 -0.00894 0.00000 -0.03074 -0.03082 2.63634 R15 2.02820 0.00529 0.00000 0.00883 0.00883 2.03703 R16 2.66743 -0.00894 0.00000 -0.03084 -0.03092 2.63651 R17 2.08945 -0.00451 0.00000 -0.01016 -0.01016 2.07930 R18 2.10002 -0.00712 0.00000 -0.01744 -0.01744 2.08257 R19 2.91502 0.00339 0.00000 0.01878 0.01866 2.93368 R20 2.08943 -0.00451 0.00000 -0.01015 -0.01015 2.07928 R21 2.10006 -0.00712 0.00000 -0.01747 -0.01747 2.08259 R22 2.74593 -0.01548 0.00000 -0.04370 -0.04350 2.70244 R23 2.74580 -0.01547 0.00000 -0.04363 -0.04343 2.70237 R24 2.07465 -0.00408 0.00000 -0.00195 -0.00195 2.07271 R25 2.07331 -0.00177 0.00000 0.00231 0.00231 2.07562 A1 2.06024 -0.00030 0.00000 0.00497 0.00481 2.06505 A2 2.10995 -0.00011 0.00000 -0.00752 -0.00761 2.10234 A3 2.09695 0.00015 0.00000 -0.00215 -0.00226 2.09468 A4 1.70191 0.00254 0.00000 0.00333 0.00335 1.70526 A5 2.09668 -0.00076 0.00000 -0.00757 -0.00771 2.08896 A6 2.09443 0.00005 0.00000 0.00585 0.00600 2.10043 A7 1.71218 0.00001 0.00000 0.00312 0.00331 1.71549 A8 1.66245 0.00100 0.00000 -0.01272 -0.01289 1.64957 A9 2.01610 -0.00078 0.00000 0.00427 0.00426 2.02036 A10 1.70250 0.00253 0.00000 0.00319 0.00320 1.70570 A11 2.09642 -0.00077 0.00000 -0.00750 -0.00764 2.08877 A12 2.09447 0.00007 0.00000 0.00591 0.00606 2.10052 A13 1.71236 0.00002 0.00000 0.00304 0.00323 1.71559 A14 1.66249 0.00100 0.00000 -0.01280 -0.01297 1.64952 A15 2.01598 -0.00079 0.00000 0.00428 0.00427 2.02025 A16 2.06024 -0.00030 0.00000 0.00495 0.00479 2.06504 A17 2.09698 0.00015 0.00000 -0.00216 -0.00228 2.09469 A18 2.10989 -0.00011 0.00000 -0.00751 -0.00759 2.10230 A19 1.88243 -0.00063 0.00000 -0.00888 -0.00866 1.87377 A20 1.53256 0.00228 0.00000 0.00152 0.00068 1.53324 A21 1.77910 0.00556 0.00000 0.01659 0.01651 1.79561 A22 2.29979 -0.00320 0.00000 -0.03822 -0.03831 2.26149 A23 1.90625 -0.00305 0.00000 -0.00134 -0.00143 1.90483 A24 1.94730 0.00302 0.00000 0.03840 0.03852 1.98583 A25 1.88265 -0.00059 0.00000 -0.00882 -0.00861 1.87404 A26 1.53402 0.00225 0.00000 0.00098 0.00014 1.53416 A27 1.77934 0.00555 0.00000 0.01660 0.01651 1.79585 A28 2.29919 -0.00320 0.00000 -0.03802 -0.03811 2.26107 A29 1.90609 -0.00307 0.00000 -0.00135 -0.00143 1.90466 A30 1.94698 0.00303 0.00000 0.03849 0.03863 1.98561 A31 1.93893 -0.00149 0.00000 -0.00835 -0.00828 1.93065 A32 1.87881 0.00169 0.00000 0.00318 0.00324 1.88205 A33 1.96885 -0.00150 0.00000 -0.00031 -0.00051 1.96834 A34 1.83850 -0.00054 0.00000 -0.00055 -0.00058 1.83792 A35 1.92717 0.00171 0.00000 0.00916 0.00915 1.93632 A36 1.90605 0.00023 0.00000 -0.00330 -0.00316 1.90289 A37 1.96892 -0.00150 0.00000 -0.00031 -0.00051 1.96841 A38 1.93902 -0.00149 0.00000 -0.00837 -0.00829 1.93073 A39 1.87861 0.00169 0.00000 0.00323 0.00329 1.88190 A40 1.92719 0.00171 0.00000 0.00916 0.00915 1.93634 A41 1.90597 0.00023 0.00000 -0.00328 -0.00314 1.90283 A42 1.83859 -0.00054 0.00000 -0.00059 -0.00062 1.83797 A43 1.86978 0.00118 0.00000 -0.00284 -0.00285 1.86694 A44 1.86979 0.00119 0.00000 -0.00280 -0.00281 1.86698 A45 1.85869 0.00364 0.00000 0.01218 0.01208 1.87077 A46 1.89737 0.00171 0.00000 0.01536 0.01505 1.91242 A47 1.88611 0.00075 0.00000 0.01878 0.01839 1.90450 A48 1.89745 0.00171 0.00000 0.01534 0.01503 1.91248 A49 1.88616 0.00076 0.00000 0.01877 0.01838 1.90454 A50 2.03078 -0.00764 0.00000 -0.07379 -0.07371 1.95708 D1 -1.13625 0.00079 0.00000 -0.00662 -0.00642 -1.14266 D2 -2.95031 -0.00062 0.00000 -0.01032 -0.01027 -2.96058 D3 0.61833 0.00354 0.00000 -0.01818 -0.01814 0.60018 D4 1.81406 -0.00074 0.00000 -0.03453 -0.03437 1.77969 D5 0.00000 -0.00214 0.00000 -0.03823 -0.03823 -0.03823 D6 -2.71455 0.00202 0.00000 -0.04608 -0.04610 -2.76065 D7 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00046 D8 2.95213 -0.00155 0.00000 -0.02842 -0.02855 2.92358 D9 -2.95130 0.00154 0.00000 0.02829 0.02842 -2.92288 D10 0.00034 -0.00001 0.00000 -0.00011 -0.00011 0.00023 D11 0.99929 -0.00064 0.00000 -0.00389 -0.00378 0.99551 D12 -2.95434 -0.00332 0.00000 -0.04682 -0.04677 -3.00111 D13 -1.00670 0.00049 0.00000 -0.00651 -0.00628 -1.01298 D14 3.12892 -0.00079 0.00000 -0.01015 -0.01014 3.11878 D15 -0.82472 -0.00347 0.00000 -0.05308 -0.05312 -0.87784 D16 1.12292 0.00034 0.00000 -0.01278 -0.01263 1.11029 D17 -1.11672 -0.00138 0.00000 -0.00784 -0.00785 -1.12457 D18 1.21283 -0.00407 0.00000 -0.05077 -0.05084 1.16199 D19 -3.12272 -0.00025 0.00000 -0.01047 -0.01035 -3.13306 D20 -0.58907 -0.00301 0.00000 0.01890 0.01882 -0.57024 D21 -2.76389 -0.00298 0.00000 0.01351 0.01355 -2.75033 D22 1.51476 -0.00251 0.00000 0.01680 0.01681 1.53157 D23 1.18786 0.00060 0.00000 0.01633 0.01613 1.20398 D24 -0.98696 0.00063 0.00000 0.01094 0.01085 -0.97611 D25 -2.99150 0.00110 0.00000 0.01422 0.01411 -2.97739 D26 2.96069 0.00097 0.00000 0.01422 0.01410 2.97479 D27 0.78587 0.00100 0.00000 0.00883 0.00883 0.79470 D28 -1.21867 0.00147 0.00000 0.01212 0.01208 -1.20658 D29 1.13637 -0.00080 0.00000 0.00647 0.00627 1.14264 D30 -1.81380 0.00073 0.00000 0.03447 0.03432 -1.77948 D31 2.95095 0.00060 0.00000 0.01000 0.00995 2.96090 D32 0.00078 0.00214 0.00000 0.03800 0.03800 0.03878 D33 -0.61861 -0.00355 0.00000 0.01819 0.01816 -0.60046 D34 2.71440 -0.00201 0.00000 0.04619 0.04621 2.76060 D35 -0.99945 0.00063 0.00000 0.00375 0.00364 -0.99581 D36 2.95419 0.00331 0.00000 0.04671 0.04666 3.00084 D37 1.00655 -0.00051 0.00000 0.00639 0.00615 1.01270 D38 -3.12900 0.00078 0.00000 0.01000 0.00998 -3.11902 D39 0.82464 0.00347 0.00000 0.05295 0.05300 0.87764 D40 -1.12299 -0.00035 0.00000 0.01263 0.01249 -1.11050 D41 1.11672 0.00138 0.00000 0.00771 0.00772 1.12444 D42 -1.21282 0.00407 0.00000 0.05067 0.05074 -1.16209 D43 3.12273 0.00025 0.00000 0.01035 0.01023 3.13296 D44 2.76263 0.00297 0.00000 -0.01350 -0.01354 2.74910 D45 -1.51606 0.00251 0.00000 -0.01675 -0.01676 -1.53282 D46 0.58797 0.00301 0.00000 -0.01890 -0.01883 0.56914 D47 0.98499 -0.00062 0.00000 -0.01071 -0.01063 0.97436 D48 2.98948 -0.00109 0.00000 -0.01397 -0.01385 2.97563 D49 -1.18968 -0.00059 0.00000 -0.01612 -0.01592 -1.20560 D50 -0.78805 -0.00100 0.00000 -0.00848 -0.00848 -0.79652 D51 1.21645 -0.00147 0.00000 -0.01173 -0.01170 1.20475 D52 -2.96271 -0.00097 0.00000 -0.01389 -0.01377 -2.97648 D53 0.00012 0.00000 0.00000 0.00007 0.00007 0.00019 D54 1.80895 0.00091 0.00000 -0.02815 -0.02781 1.78113 D55 -1.92044 -0.00470 0.00000 -0.01422 -0.01417 -1.93461 D56 -1.80672 -0.00093 0.00000 0.02759 0.02726 -1.77946 D57 0.00211 -0.00001 0.00000 -0.00063 -0.00062 0.00149 D58 2.55590 -0.00563 0.00000 0.01330 0.01303 2.56893 D59 1.92039 0.00470 0.00000 0.01432 0.01427 1.93466 D60 -2.55397 0.00561 0.00000 -0.01389 -0.01361 -2.56758 D61 -0.00018 -0.00001 0.00000 0.00004 0.00004 -0.00014 D62 1.89181 0.00057 0.00000 0.01083 0.01091 1.90272 D63 -0.09660 -0.00018 0.00000 0.01346 0.01337 -0.08323 D64 -2.77901 0.00601 0.00000 0.02796 0.02805 -2.75096 D65 -1.89181 -0.00060 0.00000 -0.01095 -0.01103 -1.90284 D66 0.09689 0.00019 0.00000 -0.01353 -0.01343 0.08345 D67 2.77738 -0.00600 0.00000 -0.02755 -0.02762 2.74976 D68 0.00080 0.00000 0.00000 0.00001 0.00001 0.00081 D69 2.18207 -0.00176 0.00000 -0.00416 -0.00423 2.17784 D70 -2.08731 -0.00132 0.00000 -0.00162 -0.00166 -2.08897 D71 -2.18029 0.00176 0.00000 0.00416 0.00423 -2.17606 D72 0.00099 0.00000 0.00000 -0.00001 -0.00001 0.00098 D73 2.01479 0.00044 0.00000 0.00253 0.00256 2.01735 D74 2.08917 0.00132 0.00000 0.00157 0.00161 2.09078 D75 -2.01274 -0.00044 0.00000 -0.00260 -0.00263 -2.01537 D76 0.00106 0.00000 0.00000 -0.00006 -0.00006 0.00101 D77 0.15298 0.00083 0.00000 -0.02011 -0.02012 0.13286 D78 -1.88863 -0.00396 0.00000 -0.05228 -0.05250 -1.94113 D79 2.17587 0.00393 0.00000 0.01698 0.01725 2.19312 D80 -0.15309 -0.00084 0.00000 0.02013 0.02014 -0.13295 D81 1.88848 0.00396 0.00000 0.05231 0.05253 1.94101 D82 -2.17594 -0.00393 0.00000 -0.01696 -0.01724 -2.19318 Item Value Threshold Converged? Maximum Force 0.015477 0.000450 NO RMS Force 0.003592 0.000300 NO Maximum Displacement 0.190643 0.001800 NO RMS Displacement 0.039230 0.001200 NO Predicted change in Energy=-3.993559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.796736 0.494642 0.033172 2 6 0 -1.420912 -0.162042 -1.127916 3 6 0 -1.422023 2.562071 -1.126615 4 6 0 -1.797042 1.903911 0.033965 5 1 0 -2.273480 -0.049707 0.844372 6 1 0 -2.273826 2.447147 0.845877 7 6 0 -3.126185 0.507106 -2.416717 8 6 0 -3.126381 1.894422 -2.415521 9 1 0 -1.573833 3.637058 -1.209829 10 1 0 -1.572414 -1.236934 -1.212700 11 6 0 -0.355794 1.977100 -2.026818 12 1 0 -0.453765 2.370476 -3.049732 13 1 0 0.622527 2.336984 -1.669208 14 6 0 -0.354773 0.424662 -2.027044 15 1 0 -0.451226 0.031439 -3.050150 16 1 0 0.623690 0.066023 -1.668542 17 1 0 -2.774638 2.581506 -3.167959 18 1 0 -2.773260 -0.178898 -3.169533 19 8 0 -4.243006 0.048960 -1.717364 20 8 0 -4.243563 2.350852 -1.715447 21 6 0 -4.895610 1.199317 -1.173414 22 1 0 -4.792298 1.198402 -0.081460 23 1 0 -5.947504 1.199305 -1.489547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385858 0.000000 3 C 2.399953 2.724114 0.000000 4 C 1.409269 2.399917 1.385914 0.000000 5 H 1.087035 2.151606 3.380998 2.168035 0.000000 6 H 2.168036 3.381004 2.151627 1.087028 2.496855 7 C 2.787391 2.239804 2.965032 3.118258 3.416409 8 C 3.118242 2.965736 2.238720 2.786972 3.890241 9 H 3.386667 3.803059 1.088839 2.144912 4.278024 10 H 2.144965 1.088822 3.802954 3.386670 2.476398 11 C 2.918485 2.553123 1.513077 2.515826 4.003648 12 H 3.850536 3.323011 2.161623 3.395772 4.932818 13 H 3.484990 3.273191 2.127265 2.990429 4.516772 14 C 2.515679 1.513045 2.553098 2.918230 3.485898 15 H 3.395855 2.161645 3.323633 3.850862 4.300522 16 H 2.989650 2.127131 3.272443 3.483720 3.836889 17 H 3.944431 3.677147 2.448884 3.415721 4.824235 18 H 3.415344 2.448944 3.675903 3.943791 4.046962 19 O 3.040928 2.890707 3.823958 3.534223 3.232841 20 O 3.534140 3.824551 2.890056 3.040669 4.024498 21 C 3.399328 3.732143 3.731634 3.399315 3.536536 22 H 3.079255 3.783137 3.782948 3.079388 2.959626 23 H 4.477063 4.740683 4.740129 4.477041 4.528317 6 7 8 9 10 6 H 0.000000 7 C 3.890347 0.000000 8 C 3.416002 1.387317 0.000000 9 H 2.476249 3.696347 2.626952 0.000000 10 H 4.278104 2.627839 3.696888 4.873993 0.000000 11 C 3.485997 3.160376 2.798942 2.215074 3.531709 12 H 4.300497 3.318839 2.787782 2.498805 4.199937 13 H 3.837532 4.237932 3.848006 2.593303 4.218893 14 C 4.003359 2.799887 3.161157 3.531775 2.215108 15 H 4.933208 2.789786 3.321132 4.200895 2.498410 16 H 4.515269 3.849141 4.238402 4.218035 2.593908 17 H 4.047190 2.234074 1.077948 2.527924 4.455206 18 H 4.823802 1.077909 2.234253 4.454277 2.527976 19 O 4.024820 1.395092 2.267158 4.500725 3.006705 20 O 3.232571 2.267094 1.395181 3.006232 4.501111 21 C 3.536717 2.270644 2.270721 4.120450 4.120740 22 H 2.960071 2.950805 2.950858 4.192706 4.192639 23 H 4.528490 3.049364 3.049484 5.014966 5.015308 11 12 13 14 15 11 C 0.000000 12 H 1.100316 0.000000 13 H 1.102049 1.750820 0.000000 14 C 1.552438 2.200428 2.177186 0.000000 15 H 2.200435 2.339039 2.894043 1.100306 0.000000 16 H 2.177147 2.894668 2.270962 1.102060 1.750851 17 H 2.741956 2.333445 3.721126 3.436482 3.451807 18 H 3.434861 3.448727 4.484641 2.742014 2.334595 19 O 4.350162 4.639288 5.376875 3.918598 4.019232 20 O 3.918086 4.017870 4.866330 4.350860 4.641437 21 C 4.684355 4.962074 5.655965 4.684866 4.963732 22 H 4.906462 5.385840 5.756531 4.906689 5.387006 23 H 5.671054 5.829836 6.670225 5.671649 5.831678 16 17 18 19 20 16 H 0.000000 17 H 4.486039 0.000000 18 H 3.721858 2.760405 0.000000 19 O 4.866971 3.267127 2.078670 0.000000 20 O 5.377062 2.078637 3.267384 2.301893 0.000000 21 C 5.656163 3.222915 3.223095 1.430068 1.430034 22 H 5.756218 3.938325 3.938232 2.073432 2.073443 23 H 6.670604 3.846378 3.846768 2.068938 2.068938 21 22 23 21 C 0.000000 22 H 1.096831 0.000000 23 H 1.098372 1.821321 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 0.700511 -0.705247 1.465281 2 6 0 1.042783 -1.362177 0.294002 3 6 0 1.041936 1.361936 0.294829 4 6 0 0.700345 0.704022 1.465821 5 1 0 0.247214 -1.249406 2.289937 6 1 0 0.247118 1.247449 2.290989 7 6 0 -0.698741 -0.693115 -0.945423 8 6 0 -0.698787 0.694202 -0.944479 9 1 0 0.887888 2.436922 0.215808 10 1 0 0.888820 -2.437071 0.213802 11 6 0 2.081827 0.776707 -0.635513 12 1 0 1.954554 1.169904 -1.655265 13 1 0 3.070043 1.136570 -0.306212 14 6 0 2.082711 -0.775731 -0.635480 15 1 0 1.956886 -1.169134 -1.655321 16 1 0 3.071036 -1.134392 -0.305157 17 1 0 -0.368740 1.381117 -1.706835 18 1 0 -0.367636 -1.379287 -1.707936 19 8 0 -1.795056 -1.151033 -0.214202 20 8 0 -1.795367 1.150859 -0.212697 21 6 0 -2.431675 -0.000520 0.348051 22 1 0 -2.297049 -0.001244 1.436588 23 1 0 -3.492213 -0.000497 0.062255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376746 1.0403622 0.9658986 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 653.9069082521 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000096 -0.013843 0.000036 Ang= 1.59 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=164758057. 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) = -500.489126012 A.U. after 13 cycles NFock= 13 Conv=0.43D-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 0.002919837 0.004716600 0.004943681 2 6 -0.004636588 0.000734994 -0.006817142 3 6 -0.004624455 -0.000717071 -0.006811867 4 6 0.002935009 -0.004713536 0.004944302 5 1 -0.000906407 -0.000056425 -0.000292450 6 1 -0.000909883 0.000056827 -0.000293241 7 6 -0.000418997 -0.006656667 0.006948609 8 6 -0.000453283 0.006638809 0.006945136 9 1 0.000904822 0.000166125 0.001921736 10 1 0.000908868 -0.000177126 0.001933070 11 6 0.004719626 0.002884510 0.000216918 12 1 -0.000432755 0.000035350 0.001383291 13 1 -0.001481452 -0.000608603 -0.001108069 14 6 0.004723824 -0.002877008 0.000221913 15 1 -0.000436682 -0.000033315 0.001381698 16 1 -0.001481093 0.000602277 -0.001117771 17 1 -0.000139902 -0.002434492 -0.004624787 18 1 -0.000167980 0.002440709 -0.004648881 19 8 -0.001780007 0.004426900 -0.000177674 20 8 -0.001780841 -0.004433302 -0.000186224 21 6 0.005969609 0.000007408 -0.006581272 22 1 -0.002965850 -0.000000431 -0.000670343 23 1 -0.000465419 -0.000002533 0.002489365 ------------------------------------------------------------------- Cartesian Forces: Max 0.006948609 RMS 0.003211914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003902983 RMS 0.001174712 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00190 0.00250 0.00411 Eigenvalues --- 0.01344 0.01405 0.01498 0.01585 0.02297 Eigenvalues --- 0.02372 0.02529 0.02882 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04643 0.05189 Eigenvalues --- 0.05192 0.05489 0.07202 0.07276 0.07504 Eigenvalues --- 0.07636 0.07910 0.08526 0.09235 0.09514 Eigenvalues --- 0.09549 0.10089 0.10655 0.10975 0.11814 Eigenvalues --- 0.11890 0.12699 0.14577 0.18649 0.19102 Eigenvalues --- 0.23560 0.25518 0.25892 0.26143 0.28656 Eigenvalues --- 0.29813 0.29990 0.30415 0.31515 0.31911 Eigenvalues --- 0.32139 0.32741 0.33971 0.35267 0.35276 Eigenvalues --- 0.35973 0.36065 0.37512 0.38793 0.39129 Eigenvalues --- 0.41546 0.41745 0.43868 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.55934 -0.55884 -0.17953 0.17950 -0.14573 D64 R12 D33 D3 D34 1 0.14564 0.12718 -0.11963 0.11959 -0.11607 RFO step: Lambda0=5.938198398D-04 Lambda=-2.36620431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503438 RMS(Int)= 0.00048837 Iteration 2 RMS(Cart)= 0.00053759 RMS(Int)= 0.00009809 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61889 0.00390 0.00000 -0.00442 -0.00447 2.61443 R2 2.66313 -0.00349 0.00000 0.00358 0.00348 2.66661 R3 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R4 4.23262 0.00083 0.00000 0.10935 0.10938 4.34199 R5 2.05757 -0.00010 0.00000 -0.00003 -0.00003 2.05755 R6 2.85924 0.00122 0.00000 0.00301 0.00301 2.86225 R7 2.61900 0.00390 0.00000 -0.00458 -0.00463 2.61437 R8 4.23057 0.00083 0.00000 0.11195 0.11198 4.34255 R9 2.05761 -0.00011 0.00000 -0.00006 -0.00006 2.05755 R10 2.85930 0.00121 0.00000 0.00293 0.00292 2.86222 R11 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R12 2.62165 0.00190 0.00000 -0.00998 -0.00992 2.61173 R13 2.03695 0.00164 0.00000 0.00464 0.00464 2.04159 R14 2.63634 -0.00147 0.00000 -0.01126 -0.01128 2.62507 R15 2.03703 0.00163 0.00000 0.00455 0.00455 2.04158 R16 2.63651 -0.00147 0.00000 -0.01153 -0.01155 2.62496 R17 2.07930 -0.00123 0.00000 -0.00383 -0.00383 2.07547 R18 2.08257 -0.00187 0.00000 -0.00627 -0.00627 2.07630 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94391 R20 2.07928 -0.00123 0.00000 -0.00382 -0.00382 2.07545 R21 2.08259 -0.00188 0.00000 -0.00630 -0.00630 2.07629 R22 2.70244 -0.00359 0.00000 -0.01195 -0.01190 2.69053 R23 2.70237 -0.00359 0.00000 -0.01182 -0.01178 2.69059 R24 2.07271 -0.00095 0.00000 0.00072 0.00072 2.07343 R25 2.07562 -0.00027 0.00000 0.00265 0.00265 2.07828 A1 2.06505 -0.00011 0.00000 0.00313 0.00307 2.06813 A2 2.10234 -0.00008 0.00000 -0.00572 -0.00589 2.09645 A3 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09119 A4 1.70526 0.00113 0.00000 0.00274 0.00277 1.70802 A5 2.08896 -0.00032 0.00000 -0.00978 -0.00989 2.07908 A6 2.10043 -0.00011 0.00000 0.00307 0.00313 2.10356 A7 1.71549 0.00007 0.00000 0.01329 0.01338 1.72887 A8 1.64957 0.00032 0.00000 -0.00905 -0.00914 1.64043 A9 2.02036 -0.00020 0.00000 0.00401 0.00405 2.02441 A10 1.70570 0.00113 0.00000 0.00217 0.00220 1.70790 A11 2.08877 -0.00032 0.00000 -0.00960 -0.00970 2.07907 A12 2.10052 -0.00010 0.00000 0.00317 0.00323 2.10375 A13 1.71559 0.00007 0.00000 0.01318 0.01326 1.72886 A14 1.64952 0.00031 0.00000 -0.00931 -0.00939 1.64014 A15 2.02025 -0.00020 0.00000 0.00412 0.00415 2.02440 A16 2.06504 -0.00011 0.00000 0.00322 0.00316 2.06819 A17 2.09469 0.00005 0.00000 -0.00334 -0.00353 2.09116 A18 2.10230 -0.00008 0.00000 -0.00573 -0.00590 2.09640 A19 1.87377 -0.00034 0.00000 -0.00495 -0.00488 1.86890 A20 1.53324 0.00096 0.00000 0.01077 0.01042 1.54366 A21 1.79561 0.00235 0.00000 0.01200 0.01200 1.80762 A22 2.26149 -0.00151 0.00000 -0.03817 -0.03813 2.22336 A23 1.90483 -0.00104 0.00000 0.00218 0.00205 1.90687 A24 1.98583 0.00117 0.00000 0.02796 0.02788 2.01371 A25 1.87404 -0.00033 0.00000 -0.00547 -0.00541 1.86863 A26 1.53416 0.00094 0.00000 0.00962 0.00924 1.54339 A27 1.79585 0.00235 0.00000 0.01186 0.01186 1.80771 A28 2.26107 -0.00151 0.00000 -0.03761 -0.03758 2.22350 A29 1.90466 -0.00104 0.00000 0.00240 0.00227 1.90693 A30 1.98561 0.00118 0.00000 0.02821 0.02817 2.01378 A31 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A32 1.88205 0.00060 0.00000 0.00299 0.00301 1.88506 A33 1.96834 -0.00044 0.00000 0.00029 0.00021 1.96856 A34 1.83792 -0.00013 0.00000 0.00029 0.00028 1.83820 A35 1.93632 0.00054 0.00000 0.00176 0.00176 1.93808 A36 1.90289 0.00005 0.00000 0.00061 0.00065 1.90354 A37 1.96841 -0.00044 0.00000 0.00024 0.00016 1.96856 A38 1.93073 -0.00058 0.00000 -0.00583 -0.00580 1.92492 A39 1.88190 0.00060 0.00000 0.00305 0.00308 1.88498 A40 1.93634 0.00054 0.00000 0.00173 0.00174 1.93807 A41 1.90283 0.00005 0.00000 0.00067 0.00071 1.90354 A42 1.83797 -0.00014 0.00000 0.00030 0.00029 1.83826 A43 1.86694 0.00055 0.00000 -0.00231 -0.00275 1.86418 A44 1.86698 0.00056 0.00000 -0.00233 -0.00279 1.86419 A45 1.87077 0.00096 0.00000 0.00816 0.00777 1.87854 A46 1.91242 0.00062 0.00000 0.00449 0.00453 1.91695 A47 1.90450 0.00032 0.00000 0.00997 0.00992 1.91442 A48 1.91248 0.00062 0.00000 0.00437 0.00441 1.91689 A49 1.90454 0.00032 0.00000 0.00994 0.00989 1.91443 A50 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 D1 -1.14266 0.00029 0.00000 -0.00345 -0.00337 -1.14604 D2 -2.96058 -0.00040 0.00000 -0.01814 -0.01807 -2.97865 D3 0.60018 0.00134 0.00000 -0.01174 -0.01173 0.58846 D4 1.77969 -0.00043 0.00000 -0.03403 -0.03396 1.74572 D5 -0.03823 -0.00112 0.00000 -0.04872 -0.04866 -0.08689 D6 -2.76065 0.00062 0.00000 -0.04231 -0.04232 -2.80297 D7 0.00046 0.00000 0.00000 -0.00037 -0.00037 0.00009 D8 2.92358 -0.00073 0.00000 -0.03091 -0.03097 2.89261 D9 -2.92288 0.00073 0.00000 0.03038 0.03044 -2.89244 D10 0.00023 0.00000 0.00000 -0.00016 -0.00016 0.00008 D11 0.99551 -0.00028 0.00000 -0.00284 -0.00281 0.99270 D12 -3.00111 -0.00161 0.00000 -0.04071 -0.04071 -3.04182 D13 -1.01298 -0.00004 0.00000 -0.00874 -0.00857 -1.02155 D14 3.11878 -0.00031 0.00000 -0.00902 -0.00900 3.10978 D15 -0.87784 -0.00164 0.00000 -0.04689 -0.04690 -0.92474 D16 1.11029 -0.00007 0.00000 -0.01492 -0.01476 1.09553 D17 -1.12457 -0.00043 0.00000 -0.00460 -0.00461 -1.12918 D18 1.16199 -0.00176 0.00000 -0.04246 -0.04250 1.11949 D19 -3.13306 -0.00019 0.00000 -0.01050 -0.01037 3.13976 D20 -0.57024 -0.00117 0.00000 0.01220 0.01217 -0.55807 D21 -2.75033 -0.00111 0.00000 0.01425 0.01425 -2.73608 D22 1.53157 -0.00098 0.00000 0.01525 0.01525 1.54682 D23 1.20398 0.00033 0.00000 0.01048 0.01043 1.21441 D24 -0.97611 0.00039 0.00000 0.01253 0.01250 -0.96361 D25 -2.97739 0.00052 0.00000 0.01354 0.01350 -2.96389 D26 2.97479 0.00053 0.00000 0.02154 0.02154 2.99633 D27 0.79470 0.00059 0.00000 0.02359 0.02361 0.81831 D28 -1.20658 0.00072 0.00000 0.02460 0.02461 -1.18197 D29 1.14264 -0.00030 0.00000 0.00337 0.00328 1.14592 D30 -1.77948 0.00043 0.00000 0.03373 0.03366 -1.74582 D31 2.96090 0.00039 0.00000 0.01761 0.01755 2.97845 D32 0.03878 0.00112 0.00000 0.04797 0.04793 0.08671 D33 -0.60046 -0.00134 0.00000 0.01227 0.01226 -0.58819 D34 2.76060 -0.00062 0.00000 0.04263 0.04264 2.80325 D35 -0.99581 0.00027 0.00000 0.00266 0.00263 -0.99318 D36 3.00084 0.00161 0.00000 0.04051 0.04050 3.04135 D37 1.01270 0.00004 0.00000 0.00854 0.00836 1.02106 D38 -3.11902 0.00030 0.00000 0.00882 0.00880 -3.11022 D39 0.87764 0.00164 0.00000 0.04666 0.04667 0.92431 D40 -1.11050 0.00007 0.00000 0.01469 0.01453 -1.09597 D41 1.12444 0.00043 0.00000 0.00436 0.00437 1.12882 D42 -1.16209 0.00176 0.00000 0.04220 0.04225 -1.11984 D43 3.13296 0.00019 0.00000 0.01023 0.01011 -3.14012 D44 2.74910 0.00111 0.00000 -0.01426 -0.01426 2.73484 D45 -1.53282 0.00098 0.00000 -0.01528 -0.01528 -1.54809 D46 0.56914 0.00117 0.00000 -0.01231 -0.01229 0.55685 D47 0.97436 -0.00039 0.00000 -0.01174 -0.01171 0.96265 D48 2.97563 -0.00051 0.00000 -0.01276 -0.01273 2.96290 D49 -1.20560 -0.00033 0.00000 -0.00979 -0.00974 -1.21534 D50 -0.79652 -0.00059 0.00000 -0.02256 -0.02258 -0.81910 D51 1.20475 -0.00072 0.00000 -0.02359 -0.02360 1.18115 D52 -2.97648 -0.00053 0.00000 -0.02062 -0.02061 -2.99709 D53 0.00019 0.00000 0.00000 0.00009 0.00009 0.00028 D54 1.78113 0.00026 0.00000 -0.01020 -0.01014 1.77099 D55 -1.93461 -0.00207 0.00000 -0.01206 -0.01203 -1.94664 D56 -1.77946 -0.00027 0.00000 0.00854 0.00850 -1.77096 D57 0.00149 -0.00001 0.00000 -0.00175 -0.00173 -0.00024 D58 2.56893 -0.00234 0.00000 -0.00362 -0.00362 2.56531 D59 1.93466 0.00207 0.00000 0.01257 0.01253 1.94719 D60 -2.56758 0.00232 0.00000 0.00227 0.00230 -2.56527 D61 -0.00014 0.00000 0.00000 0.00041 0.00042 0.00028 D62 1.90272 0.00031 0.00000 0.03267 0.03265 1.93537 D63 -0.08323 -0.00001 0.00000 0.03164 0.03153 -0.05170 D64 -2.75096 0.00275 0.00000 0.05734 0.05763 -2.69333 D65 -1.90284 -0.00032 0.00000 -0.03276 -0.03273 -1.93557 D66 0.08345 0.00001 0.00000 -0.03230 -0.03219 0.05126 D67 2.74976 -0.00275 0.00000 -0.05616 -0.05639 2.69337 D68 0.00081 0.00000 0.00000 -0.00002 -0.00003 0.00079 D69 2.17784 -0.00068 0.00000 -0.00621 -0.00623 2.17161 D70 -2.08897 -0.00051 0.00000 -0.00448 -0.00448 -2.09345 D71 -2.17606 0.00068 0.00000 0.00604 0.00607 -2.16999 D72 0.00098 0.00000 0.00000 -0.00014 -0.00014 0.00084 D73 2.01735 0.00017 0.00000 0.00159 0.00161 2.01896 D74 2.09078 0.00050 0.00000 0.00434 0.00435 2.09513 D75 -2.01537 -0.00017 0.00000 -0.00185 -0.00186 -2.01723 D76 0.00101 0.00000 0.00000 -0.00012 -0.00011 0.00089 D77 0.13286 0.00015 0.00000 -0.05041 -0.05040 0.08246 D78 -1.94113 -0.00148 0.00000 -0.06279 -0.06277 -2.00391 D79 2.19312 0.00124 0.00000 -0.02873 -0.02869 2.16443 D80 -0.13295 -0.00015 0.00000 0.05066 0.05065 -0.08229 D81 1.94101 0.00148 0.00000 0.06311 0.06310 2.00411 D82 -2.19318 -0.00124 0.00000 0.02896 0.02892 -2.16425 Item Value Threshold Converged? Maximum Force 0.003903 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217368 0.001800 NO RMS Displacement 0.035010 0.001200 NO Predicted change in Energy=-9.710763D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747601 0.493927 0.057190 2 6 0 -1.387918 -0.165408 -1.104688 3 6 0 -1.388357 2.565844 -1.103098 4 6 0 -1.747761 1.905036 0.057995 5 1 0 -2.240140 -0.047289 0.861585 6 1 0 -2.240368 2.445205 0.863054 7 6 0 -3.154995 0.509536 -2.409006 8 6 0 -3.155587 1.891605 -2.408091 9 1 0 -1.530775 3.643507 -1.165233 10 1 0 -1.529886 -1.243058 -1.168067 11 6 0 -0.343737 1.979860 -2.030179 12 1 0 -0.472626 2.374468 -3.046993 13 1 0 0.641409 2.339074 -1.702067 14 6 0 -0.343069 0.422012 -2.030621 15 1 0 -0.470770 0.027880 -3.047763 16 1 0 0.642090 0.063461 -1.701834 17 1 0 -2.793479 2.548411 -3.185684 18 1 0 -2.792471 -0.145815 -3.187644 19 8 0 -4.266886 0.050484 -1.714285 20 8 0 -4.267611 2.348836 -1.712498 21 6 0 -4.940334 1.199036 -1.209891 22 1 0 -4.907324 1.198227 -0.113177 23 1 0 -5.983853 1.198964 -1.557132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383494 0.000000 3 C 2.401701 2.731253 0.000000 4 C 1.411109 2.401678 1.383465 0.000000 5 H 1.087456 2.146267 3.378459 2.167895 0.000000 6 H 2.167884 3.378459 2.146213 1.087458 2.492495 7 C 2.839564 2.297685 3.009121 3.164462 3.441479 8 C 3.164418 3.009122 2.297980 2.839672 3.910004 9 H 3.385437 3.812074 1.088807 2.136738 4.270031 10 H 2.136767 1.088807 3.812084 3.385438 2.460449 11 C 2.921634 2.559106 1.514624 2.517409 4.008488 12 H 3.846810 3.325850 2.157294 3.389290 4.926053 13 H 3.493841 3.278332 2.128412 2.999056 4.535457 14 C 2.517307 1.514636 2.559090 2.921443 3.490555 15 H 3.389430 2.157327 3.326402 3.847097 4.291774 16 H 2.998348 2.128355 3.277670 3.492819 3.858839 17 H 3.978818 3.697426 2.512337 3.468272 4.839858 18 H 3.468425 2.512341 3.697292 3.978892 4.087912 19 O 3.111521 2.950708 3.871242 3.595321 3.279080 20 O 3.594848 3.870851 2.951028 3.111471 4.059305 21 C 3.506596 3.806893 3.807377 3.506921 3.624277 22 H 3.241745 3.902411 3.903006 3.242179 3.100861 23 H 4.587913 4.815479 4.815921 4.588208 4.628037 6 7 8 9 10 6 H 0.000000 7 C 3.910209 0.000000 8 C 3.441583 1.382070 0.000000 9 H 2.460366 3.742570 2.693301 0.000000 10 H 4.270073 2.693045 3.742549 4.886566 0.000000 11 C 3.490638 3.195079 2.838504 2.219214 3.540817 12 H 4.291665 3.328679 2.799935 2.504229 4.211253 13 H 3.859501 4.273131 3.887914 2.590004 4.222718 14 C 4.008292 2.838619 3.195691 3.540843 2.219232 15 H 4.926402 2.800904 3.330299 4.211922 2.504050 16 H 4.534305 3.888049 4.273554 4.222086 2.590247 17 H 4.087648 2.211545 1.080355 2.622189 4.476905 18 H 4.840079 1.080364 2.211479 4.476716 2.622355 19 O 4.060067 1.389125 2.259663 4.549458 3.076162 20 O 3.279096 2.259660 1.389067 3.076677 4.548982 21 C 3.624895 2.258478 2.258463 4.195536 4.194845 22 H 3.101716 2.969138 2.969172 4.299686 4.298808 23 H 4.628618 3.033717 3.033640 5.095025 5.094376 11 12 13 14 15 11 C 0.000000 12 H 1.098289 0.000000 13 H 1.098729 1.746755 0.000000 14 C 1.557848 2.204967 2.179970 0.000000 15 H 2.204958 2.346588 2.896456 1.098283 0.000000 16 H 2.179966 2.897032 2.275613 1.098726 1.746782 17 H 2.767612 2.331491 3.747452 3.443871 3.430317 18 H 3.443039 3.428307 4.491452 2.767796 2.332387 19 O 4.383307 4.644719 5.415639 3.954041 4.023577 20 O 3.953966 4.022865 4.909041 4.383592 4.646049 21 C 4.734054 4.971620 5.718197 4.734153 4.972563 22 H 5.011205 5.445858 5.883413 5.011140 5.446514 23 H 5.713535 5.828818 6.724207 5.713693 5.829880 16 17 18 19 20 16 H 0.000000 17 H 4.492206 0.000000 18 H 3.748017 2.694227 0.000000 19 O 4.909009 3.252011 2.093614 0.000000 20 O 5.415553 2.093603 3.251981 2.298352 0.000000 21 C 5.717954 3.214585 3.214568 1.423768 1.423801 22 H 5.882816 3.966313 3.966283 2.071478 2.071463 23 H 6.724093 3.827750 3.827783 2.071637 2.071673 21 22 23 21 C 0.000000 22 H 1.097211 0.000000 23 H 1.099776 1.801089 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 0.771836 -0.705403 1.471859 2 6 0 1.079562 -1.365608 0.295640 3 6 0 1.080002 1.365644 0.295440 4 6 0 0.772130 0.705706 1.471735 5 1 0 0.315212 -1.245938 2.297618 6 1 0 0.315787 1.246557 2.297445 7 6 0 -0.743298 -0.690937 -0.929658 8 6 0 -0.743441 0.691133 -0.929633 9 1 0 0.935292 2.443313 0.238953 10 1 0 0.934610 -2.443253 0.239318 11 6 0 2.082403 0.778720 -0.676567 12 1 0 1.908766 1.172710 -1.686943 13 1 0 3.081209 1.137826 -0.392605 14 6 0 2.082590 -0.779128 -0.676006 15 1 0 1.909892 -1.173878 -1.686241 16 1 0 3.081227 -1.137786 -0.390895 17 1 0 -0.415899 1.347316 -1.722922 18 1 0 -0.415775 -1.346911 -1.723140 19 8 0 -1.823496 -1.149177 -0.186115 20 8 0 -1.823462 1.149175 -0.185820 21 6 0 -2.473627 -0.000080 0.346822 22 1 0 -2.392122 -0.000188 1.441002 23 1 0 -3.531488 -0.000038 0.046095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9281946 1.0116298 0.9431742 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1535196426 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000251 -0.008537 0.000090 Ang= 0.98 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=164758057. 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) = -500.490149477 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000394527 0.000456043 0.000586820 2 6 -0.000538758 0.000008028 -0.000926735 3 6 -0.000541203 0.000003136 -0.000945176 4 6 0.000389814 -0.000462295 0.000603516 5 1 0.000031377 0.000000392 0.000053395 6 1 0.000032098 -0.000000564 0.000052838 7 6 0.000660343 -0.001229696 0.000477050 8 6 0.000677241 0.001222407 0.000497017 9 1 0.000222613 0.000047014 0.000261640 10 1 0.000218288 -0.000045913 0.000259861 11 6 0.000505796 0.000108894 0.000202870 12 1 -0.000089764 -0.000018539 0.000022822 13 1 0.000049373 0.000021149 -0.000074710 14 6 0.000496184 -0.000109200 0.000202053 15 1 -0.000091262 0.000020759 0.000022857 16 1 0.000050518 -0.000022950 -0.000075373 17 1 -0.000239863 -0.000254481 -0.000525736 18 1 -0.000239464 0.000254764 -0.000522322 19 8 -0.000612911 0.000155919 0.000096448 20 8 -0.000628951 -0.000157760 0.000096214 21 6 -0.000491033 0.000001804 0.000084145 22 1 -0.000191554 0.000000316 -0.000208336 23 1 -0.000063410 0.000000773 -0.000241159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229696 RMS 0.000400375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850774 RMS 0.000234975 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03882 0.00021 0.00190 0.00245 0.00411 Eigenvalues --- 0.01344 0.01428 0.01498 0.01597 0.02297 Eigenvalues --- 0.02371 0.02528 0.02840 0.03203 0.03484 Eigenvalues --- 0.03606 0.04080 0.04360 0.04642 0.05188 Eigenvalues --- 0.05191 0.05464 0.07198 0.07239 0.07503 Eigenvalues --- 0.07567 0.07930 0.08524 0.09195 0.09510 Eigenvalues --- 0.09511 0.10062 0.10655 0.10971 0.11802 Eigenvalues --- 0.11867 0.12691 0.14571 0.18643 0.19025 Eigenvalues --- 0.23549 0.25512 0.25891 0.26124 0.28656 Eigenvalues --- 0.29806 0.29978 0.30414 0.31515 0.31909 Eigenvalues --- 0.32087 0.32739 0.33969 0.35266 0.35276 Eigenvalues --- 0.35973 0.36064 0.37503 0.38793 0.39115 Eigenvalues --- 0.41541 0.41740 0.43853 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D64 1 -0.56222 -0.56208 -0.17466 0.17440 0.15441 D67 R12 D3 D33 D46 1 -0.15416 0.12448 0.11768 -0.11757 0.11194 RFO step: Lambda0=7.413965561D-06 Lambda=-1.88733806D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395761 RMS(Int)= 0.00047513 Iteration 2 RMS(Cart)= 0.00056949 RMS(Int)= 0.00011910 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 0.00050 0.00000 -0.00051 -0.00054 2.61389 R2 2.66661 -0.00030 0.00000 0.00077 0.00072 2.66733 R3 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R4 4.34199 0.00050 0.00000 0.02367 0.02366 4.36565 R5 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R6 2.86225 0.00018 0.00000 0.00054 0.00057 2.86282 R7 2.61437 0.00052 0.00000 -0.00022 -0.00025 2.61412 R8 4.34255 0.00050 0.00000 0.01900 0.01900 4.36155 R9 2.05755 0.00000 0.00000 0.00015 0.00015 2.05769 R10 2.86222 0.00019 0.00000 0.00073 0.00076 2.86298 R11 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R12 2.61173 0.00085 0.00000 0.00046 0.00046 2.61219 R13 2.04159 0.00014 0.00000 0.00083 0.00083 2.04242 R14 2.62507 0.00071 0.00000 0.00044 0.00044 2.62551 R15 2.04158 0.00014 0.00000 0.00093 0.00093 2.04251 R16 2.62496 0.00072 0.00000 0.00105 0.00106 2.62602 R17 2.07547 -0.00002 0.00000 0.00004 0.00004 2.07550 R18 2.07630 0.00003 0.00000 0.00011 0.00011 2.07640 R19 2.94391 0.00001 0.00000 0.00065 0.00072 2.94462 R20 2.07545 -0.00002 0.00000 0.00007 0.00007 2.07553 R21 2.07629 0.00003 0.00000 0.00015 0.00015 2.07644 R22 2.69053 0.00008 0.00000 0.00015 0.00013 2.69067 R23 2.69059 0.00007 0.00000 -0.00019 -0.00021 2.69039 R24 2.07343 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R25 2.07828 0.00014 0.00000 0.00206 0.00206 2.08033 A1 2.06813 0.00000 0.00000 0.00082 0.00084 2.06896 A2 2.09645 0.00003 0.00000 0.00027 0.00026 2.09671 A3 2.09119 -0.00003 0.00000 -0.00051 -0.00052 2.09066 A4 1.70802 0.00034 0.00000 -0.00079 -0.00076 1.70726 A5 2.07908 -0.00001 0.00000 -0.00170 -0.00173 2.07735 A6 2.10356 -0.00013 0.00000 0.00058 0.00057 2.10413 A7 1.72887 -0.00002 0.00000 0.00570 0.00571 1.73459 A8 1.64043 -0.00002 0.00000 -0.00160 -0.00165 1.63878 A9 2.02441 0.00000 0.00000 -0.00018 -0.00015 2.02426 A10 1.70790 0.00034 0.00000 0.00028 0.00031 1.70821 A11 2.07907 -0.00001 0.00000 -0.00181 -0.00185 2.07723 A12 2.10375 -0.00013 0.00000 -0.00012 -0.00013 2.10362 A13 1.72886 -0.00001 0.00000 0.00566 0.00567 1.73453 A14 1.64014 -0.00002 0.00000 -0.00042 -0.00046 1.63968 A15 2.02440 0.00000 0.00000 -0.00029 -0.00026 2.02414 A16 2.06819 -0.00001 0.00000 0.00049 0.00051 2.06870 A17 2.09116 -0.00003 0.00000 -0.00042 -0.00043 2.09073 A18 2.09640 0.00003 0.00000 0.00043 0.00042 2.09683 A19 1.86890 -0.00012 0.00000 -0.00180 -0.00179 1.86711 A20 1.54366 0.00000 0.00000 0.00282 0.00278 1.54644 A21 1.80762 0.00078 0.00000 0.00144 0.00156 1.80918 A22 2.22336 -0.00006 0.00000 -0.00554 -0.00548 2.21788 A23 1.90687 -0.00029 0.00000 0.00049 0.00028 1.90715 A24 2.01371 0.00004 0.00000 0.00381 0.00393 2.01763 A25 1.86863 -0.00012 0.00000 -0.00051 -0.00050 1.86813 A26 1.54339 -0.00001 0.00000 0.00444 0.00441 1.54780 A27 1.80771 0.00078 0.00000 0.00147 0.00160 1.80930 A28 2.22350 -0.00006 0.00000 -0.00642 -0.00636 2.21714 A29 1.90693 -0.00029 0.00000 0.00010 -0.00011 1.90682 A30 2.01378 0.00005 0.00000 0.00337 0.00347 2.01725 A31 1.92489 -0.00007 0.00000 -0.00132 -0.00132 1.92357 A32 1.88506 0.00007 0.00000 0.00069 0.00069 1.88576 A33 1.96856 0.00000 0.00000 0.00044 0.00042 1.96898 A34 1.83820 0.00000 0.00000 0.00006 0.00006 1.83826 A35 1.93808 0.00002 0.00000 -0.00110 -0.00109 1.93699 A36 1.90354 -0.00002 0.00000 0.00131 0.00130 1.90484 A37 1.96856 0.00001 0.00000 0.00043 0.00041 1.96898 A38 1.92492 -0.00007 0.00000 -0.00140 -0.00139 1.92353 A39 1.88498 0.00006 0.00000 0.00095 0.00095 1.88593 A40 1.93807 0.00002 0.00000 -0.00103 -0.00102 1.93706 A41 1.90354 -0.00002 0.00000 0.00124 0.00124 1.90477 A42 1.83826 0.00000 0.00000 -0.00013 -0.00013 1.83813 A43 1.86418 0.00037 0.00000 0.00224 0.00140 1.86559 A44 1.86419 0.00037 0.00000 0.00226 0.00145 1.86564 A45 1.87854 -0.00015 0.00000 0.00154 0.00090 1.87944 A46 1.91695 0.00009 0.00000 -0.00196 -0.00180 1.91515 A47 1.91442 -0.00002 0.00000 0.00093 0.00108 1.91550 A48 1.91689 0.00009 0.00000 -0.00163 -0.00147 1.91542 A49 1.91443 -0.00002 0.00000 0.00093 0.00109 1.91552 A50 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 D1 -1.14604 0.00008 0.00000 -0.00112 -0.00108 -1.14712 D2 -2.97865 -0.00011 0.00000 -0.00688 -0.00686 -2.98551 D3 0.58846 0.00023 0.00000 -0.00337 -0.00337 0.58509 D4 1.74572 0.00005 0.00000 0.00140 0.00142 1.74714 D5 -0.08689 -0.00014 0.00000 -0.00436 -0.00436 -0.09125 D6 -2.80297 0.00020 0.00000 -0.00086 -0.00087 -2.80384 D7 0.00009 0.00000 0.00000 0.00026 0.00026 0.00035 D8 2.89261 -0.00002 0.00000 0.00257 0.00255 2.89516 D9 -2.89244 0.00002 0.00000 -0.00236 -0.00235 -2.89479 D10 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00002 D11 0.99270 -0.00011 0.00000 0.00054 0.00050 0.99321 D12 -3.04182 -0.00020 0.00000 -0.00471 -0.00469 -3.04651 D13 -1.02155 -0.00009 0.00000 0.00007 0.00022 -1.02133 D14 3.10978 -0.00003 0.00000 0.00003 -0.00003 3.10975 D15 -0.92474 -0.00012 0.00000 -0.00522 -0.00522 -0.92996 D16 1.09553 -0.00001 0.00000 -0.00044 -0.00031 1.09521 D17 -1.12918 -0.00003 0.00000 0.00041 0.00038 -1.12880 D18 1.11949 -0.00012 0.00000 -0.00484 -0.00481 1.11468 D19 3.13976 -0.00001 0.00000 -0.00006 0.00010 3.13985 D20 -0.55807 -0.00022 0.00000 0.00442 0.00443 -0.55364 D21 -2.73608 -0.00020 0.00000 0.00653 0.00653 -2.72956 D22 1.54682 -0.00020 0.00000 0.00689 0.00689 1.55371 D23 1.21441 0.00014 0.00000 0.00262 0.00263 1.21704 D24 -0.96361 0.00017 0.00000 0.00472 0.00473 -0.95888 D25 -2.96389 0.00016 0.00000 0.00508 0.00509 -2.95880 D26 2.99633 0.00011 0.00000 0.00818 0.00819 3.00452 D27 0.81831 0.00014 0.00000 0.01029 0.01029 0.82860 D28 -1.18197 0.00013 0.00000 0.01065 0.01065 -1.17132 D29 1.14592 -0.00008 0.00000 0.00148 0.00144 1.14736 D30 -1.74582 -0.00005 0.00000 -0.00072 -0.00074 -1.74656 D31 2.97845 0.00011 0.00000 0.00781 0.00779 2.98624 D32 0.08671 0.00014 0.00000 0.00562 0.00561 0.09231 D33 -0.58819 -0.00023 0.00000 0.00183 0.00183 -0.58636 D34 2.80325 -0.00020 0.00000 -0.00036 -0.00035 2.80290 D35 -0.99318 0.00011 0.00000 0.00091 0.00095 -0.99223 D36 3.04135 0.00020 0.00000 0.00622 0.00620 3.04755 D37 1.02106 0.00009 0.00000 0.00149 0.00135 1.02241 D38 -3.11022 0.00003 0.00000 0.00127 0.00132 -3.10889 D39 0.92431 0.00012 0.00000 0.00658 0.00657 0.93089 D40 -1.09597 0.00001 0.00000 0.00184 0.00172 -1.09425 D41 1.12882 0.00003 0.00000 0.00075 0.00078 1.12959 D42 -1.11984 0.00012 0.00000 0.00606 0.00603 -1.11381 D43 -3.14012 0.00001 0.00000 0.00132 0.00117 -3.13895 D44 2.73484 0.00020 0.00000 -0.00279 -0.00279 2.73205 D45 -1.54809 0.00020 0.00000 -0.00303 -0.00303 -1.55113 D46 0.55685 0.00022 0.00000 -0.00066 -0.00066 0.55619 D47 0.96265 -0.00016 0.00000 -0.00284 -0.00284 0.95981 D48 2.96290 -0.00016 0.00000 -0.00308 -0.00309 2.95981 D49 -1.21534 -0.00014 0.00000 -0.00070 -0.00071 -1.21606 D50 -0.81910 -0.00014 0.00000 -0.00895 -0.00895 -0.82805 D51 1.18115 -0.00014 0.00000 -0.00919 -0.00919 1.17196 D52 -2.99709 -0.00011 0.00000 -0.00681 -0.00682 -3.00391 D53 0.00028 0.00000 0.00000 -0.00086 -0.00085 -0.00057 D54 1.77099 -0.00013 0.00000 0.00167 0.00166 1.77266 D55 -1.94664 -0.00071 0.00000 -0.00236 -0.00240 -1.94904 D56 -1.77096 0.00014 0.00000 -0.00053 -0.00052 -1.77148 D57 -0.00024 0.00000 0.00000 0.00200 0.00199 0.00175 D58 2.56531 -0.00058 0.00000 -0.00203 -0.00207 2.56324 D59 1.94719 0.00071 0.00000 0.00015 0.00020 1.94739 D60 -2.56527 0.00057 0.00000 0.00268 0.00271 -2.56256 D61 0.00028 0.00000 0.00000 -0.00135 -0.00135 -0.00107 D62 1.93537 0.00018 0.00000 0.04192 0.04190 1.97727 D63 -0.05170 0.00006 0.00000 0.04306 0.04306 -0.00864 D64 -2.69333 0.00058 0.00000 0.04693 0.04698 -2.64636 D65 -1.93557 -0.00018 0.00000 -0.04110 -0.04109 -1.97666 D66 0.05126 -0.00006 0.00000 -0.04092 -0.04092 0.01034 D67 2.69337 -0.00058 0.00000 -0.04785 -0.04791 2.64545 D68 0.00079 0.00000 0.00000 -0.00228 -0.00228 -0.00149 D69 2.17161 -0.00007 0.00000 -0.00459 -0.00459 2.16702 D70 -2.09345 -0.00007 0.00000 -0.00460 -0.00459 -2.09804 D71 -2.16999 0.00007 0.00000 -0.00001 -0.00002 -2.17001 D72 0.00084 0.00000 0.00000 -0.00233 -0.00233 -0.00149 D73 2.01896 0.00000 0.00000 -0.00233 -0.00233 2.01663 D74 2.09513 0.00007 0.00000 -0.00024 -0.00024 2.09489 D75 -2.01723 0.00000 0.00000 -0.00255 -0.00255 -2.01978 D76 0.00089 0.00000 0.00000 -0.00255 -0.00255 -0.00166 D77 0.08246 -0.00009 0.00000 -0.06760 -0.06759 0.01486 D78 -2.00391 -0.00017 0.00000 -0.06543 -0.06533 -2.06924 D79 2.16443 -0.00022 0.00000 -0.06505 -0.06514 2.09929 D80 -0.08229 0.00009 0.00000 0.06680 0.06679 -0.01550 D81 2.00411 0.00016 0.00000 0.06442 0.06433 2.06843 D82 -2.16425 0.00022 0.00000 0.06425 0.06434 -2.09991 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178858 0.001800 NO RMS Displacement 0.023916 0.001200 NO Predicted change in Energy=-9.441679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724099 0.493491 0.065452 2 6 0 -1.373344 -0.166599 -1.098389 3 6 0 -1.375667 2.566472 -1.097432 4 6 0 -1.725130 1.904980 0.066149 5 1 0 -2.208029 -0.047476 0.875236 6 1 0 -2.209808 2.444501 0.876438 7 6 0 -3.162441 0.509137 -2.394366 8 6 0 -3.162105 1.891449 -2.393579 9 1 0 -1.513302 3.645168 -1.153456 10 1 0 -1.510054 -1.245342 -1.155627 11 6 0 -0.339553 1.980200 -2.034475 12 1 0 -0.480061 2.374333 -3.049955 13 1 0 0.648847 2.340483 -1.717318 14 6 0 -0.339060 0.421973 -2.035873 15 1 0 -0.480831 0.029502 -3.051835 16 1 0 0.650135 0.061815 -1.720992 17 1 0 -2.806075 2.542773 -3.179234 18 1 0 -2.805568 -0.142076 -3.179665 19 8 0 -4.269087 0.050445 -1.690622 20 8 0 -4.269627 2.349525 -1.690282 21 6 0 -4.971335 1.199843 -1.229049 22 1 0 -5.001972 1.199527 -0.132419 23 1 0 -5.993888 1.199678 -1.636834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383211 0.000000 3 C 2.402281 2.733072 0.000000 4 C 1.411490 2.402361 1.383335 0.000000 5 H 1.087467 2.146179 3.378901 2.167925 0.000000 6 H 2.167960 3.378972 2.146353 1.087458 2.491978 7 C 2.849522 2.310204 3.017817 3.173070 3.451234 8 C 3.173166 3.018732 2.308032 2.848744 3.918525 9 H 3.385741 3.814733 1.088884 2.135547 4.270112 10 H 2.135507 1.088877 3.814626 3.385783 2.458954 11 C 2.921808 2.560024 1.515024 2.517558 4.008627 12 H 3.845901 3.326093 2.156705 3.388302 4.925257 13 H 3.495786 3.279907 2.129316 3.001030 4.537117 14 C 2.517740 1.514938 2.560098 2.922156 3.491129 15 H 3.387990 2.156614 3.325152 3.845454 4.290806 16 H 3.002450 2.129383 3.281159 3.497572 3.862828 17 H 3.987256 3.704501 2.525970 3.479616 4.848275 18 H 3.479124 2.526574 3.703585 3.986614 4.099783 19 O 3.123628 2.963643 3.879967 3.605172 3.292594 20 O 3.606547 3.881968 2.962016 3.123641 4.071570 21 C 3.566400 3.850945 3.848873 3.565474 3.690485 22 H 3.358883 3.995790 3.993729 3.357795 3.221258 23 H 4.650546 4.848305 4.846343 4.649720 4.711540 6 7 8 9 10 6 H 0.000000 7 C 3.918073 0.000000 8 C 3.450470 1.382312 0.000000 9 H 2.459104 3.754225 2.707764 0.000000 10 H 4.270115 2.709807 3.755164 4.890512 0.000000 11 C 3.490966 3.203473 2.846688 2.219460 3.542113 12 H 4.291097 3.332253 2.803099 2.505857 4.213242 13 H 3.861385 4.282306 3.896449 2.587476 4.223091 14 C 4.008974 2.847384 3.202639 3.542102 2.219460 15 H 4.924724 2.802382 3.330071 4.212230 2.506019 16 H 4.539064 3.897340 4.281717 4.224095 2.587415 17 H 4.100447 2.208776 1.080849 2.643920 4.486031 18 H 4.847399 1.080802 2.209134 4.485386 2.644292 19 O 4.069635 1.389360 2.260277 4.561242 3.094761 20 O 3.292404 2.260226 1.389628 3.092604 4.563350 21 C 3.688940 2.259897 2.260036 4.235955 4.238488 22 H 3.219306 2.996150 2.996116 4.381152 4.383814 23 H 4.710136 3.011278 3.011678 5.127351 5.129761 11 12 13 14 15 11 C 0.000000 12 H 1.098310 0.000000 13 H 1.098785 1.746855 0.000000 14 C 1.558227 2.204530 2.181311 0.000000 15 H 2.204587 2.344832 2.897887 1.098322 0.000000 16 H 2.181273 2.896761 2.278671 1.098804 1.746789 17 H 2.776814 2.335686 3.756942 3.448366 3.426299 18 H 3.449166 3.428865 4.498282 2.776702 2.334562 19 O 4.391290 4.648114 5.425041 3.962619 4.025447 20 O 3.962367 4.026181 4.918557 4.391383 4.646645 21 C 4.765613 4.986649 5.755512 4.765923 4.985666 22 H 5.095627 5.508163 5.978749 5.096124 5.507509 23 H 5.721786 5.811971 6.740463 5.721987 5.810794 16 17 18 19 20 16 H 0.000000 17 H 4.497445 0.000000 18 H 3.756485 2.684849 0.000000 19 O 4.919329 3.250857 2.096713 0.000000 20 O 5.425736 2.096737 3.251124 2.299080 0.000000 21 C 5.756564 3.208587 3.208769 1.423839 1.423692 22 H 5.980323 3.988653 3.988709 2.070146 2.070208 23 H 6.741279 3.787486 3.787614 2.073298 2.073182 21 22 23 21 C 0.000000 22 H 1.097057 0.000000 23 H 1.100865 1.801988 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 0.795953 -0.706843 1.471727 2 6 0 1.093161 -1.366714 0.292952 3 6 0 1.090789 1.366356 0.294498 4 6 0 0.794907 0.704645 1.472720 5 1 0 0.349566 -1.247973 2.302692 6 1 0 0.347758 1.244004 2.304414 7 6 0 -0.753334 -0.690828 -0.919763 8 6 0 -0.753010 0.691484 -0.918748 9 1 0 0.950699 2.445056 0.245015 10 1 0 0.954013 -2.445454 0.241833 11 6 0 2.083004 0.780292 -0.689034 12 1 0 1.896207 1.174597 -1.696960 13 1 0 3.084857 1.140562 -0.417329 14 6 0 2.083487 -0.777934 -0.690729 15 1 0 1.895433 -1.170234 -1.699217 16 1 0 3.086054 -1.138105 -0.421461 17 1 0 -0.433291 1.342961 -1.719742 18 1 0 -0.432711 -1.341888 -1.720671 19 8 0 -1.826637 -1.149690 -0.166247 20 8 0 -1.827239 1.149390 -0.165476 21 6 0 -2.507089 -0.000403 0.327150 22 1 0 -2.487563 -0.000913 1.424033 23 1 0 -3.547215 -0.000540 -0.033464 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294000 1.0021225 0.9342779 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 648.8468080075 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000387 -0.002189 -0.000153 Ang= -0.26 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=164758057. 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) = -500.490276671 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.000114779 -0.000058831 -0.000079223 2 6 0.000032534 -0.000031653 0.000066574 3 6 0.000073801 0.000014330 0.000113658 4 6 0.000111733 0.000073148 -0.000118079 5 1 -0.000002196 -0.000016445 -0.000025737 6 1 -0.000008717 0.000015503 -0.000027577 7 6 -0.000042746 0.000197798 -0.000057981 8 6 -0.000140994 -0.000195777 -0.000117836 9 1 -0.000010183 -0.000014603 -0.000039453 10 1 0.000005118 0.000010867 -0.000029705 11 6 -0.000086325 -0.000076943 -0.000037738 12 1 0.000024958 -0.000015010 0.000008688 13 1 -0.000040071 -0.000015702 0.000017356 14 6 -0.000051841 0.000083000 -0.000034455 15 1 0.000024553 0.000015387 0.000010521 16 1 -0.000043743 0.000015312 0.000015690 17 1 0.000055493 0.000074399 0.000113538 18 1 0.000040439 -0.000070603 0.000095813 19 8 0.000021376 0.000164039 0.000187318 20 8 0.000089380 -0.000152388 0.000190517 21 6 -0.000012523 -0.000015314 0.000305665 22 1 -0.000162353 0.000000864 -0.000376562 23 1 0.000007526 -0.000001378 -0.000180994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376562 RMS 0.000100370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371482 RMS 0.000069725 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03891 0.00022 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02831 0.03216 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05187 Eigenvalues --- 0.05189 0.05473 0.07196 0.07203 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09510 0.10051 0.10654 0.10968 0.11803 Eigenvalues --- 0.11869 0.12686 0.14569 0.18639 0.19002 Eigenvalues --- 0.23518 0.25511 0.25891 0.26093 0.28656 Eigenvalues --- 0.29779 0.29949 0.30414 0.31515 0.31908 Eigenvalues --- 0.32075 0.32721 0.33950 0.35266 0.35276 Eigenvalues --- 0.35973 0.36063 0.37481 0.38793 0.39111 Eigenvalues --- 0.41539 0.41725 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D64 1 -0.56196 -0.56185 -0.17445 0.17417 0.15277 D67 R12 D3 D33 D46 1 -0.15267 0.12457 0.11763 -0.11758 0.11191 RFO step: Lambda0=2.185536367D-07 Lambda=-1.59827963D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04033280 RMS(Int)= 0.00181723 Iteration 2 RMS(Cart)= 0.00219408 RMS(Int)= 0.00051595 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00051595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61389 -0.00013 0.00000 0.00109 0.00102 2.61491 R2 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R3 2.05501 -0.00001 0.00000 -0.00042 -0.00042 2.05459 R4 4.36565 0.00002 0.00000 -0.02216 -0.02219 4.34346 R5 2.05768 -0.00001 0.00000 0.00015 0.00015 2.05783 R6 2.86282 -0.00005 0.00000 0.00063 0.00075 2.86356 R7 2.61412 -0.00016 0.00000 -0.00111 -0.00119 2.61294 R8 4.36155 0.00002 0.00000 0.01628 0.01623 4.37777 R9 2.05769 -0.00001 0.00000 0.00003 0.00003 2.05772 R10 2.86298 -0.00006 0.00000 -0.00090 -0.00079 2.86219 R11 2.05500 -0.00001 0.00000 -0.00026 -0.00026 2.05473 R12 2.61219 -0.00010 0.00000 0.00000 -0.00002 2.61217 R13 2.04242 -0.00001 0.00000 0.00098 0.00098 2.04340 R14 2.62551 0.00007 0.00000 0.00244 0.00255 2.62806 R15 2.04251 -0.00002 0.00000 0.00015 0.00015 2.04266 R16 2.62602 0.00003 0.00000 -0.00238 -0.00242 2.62360 R17 2.07550 -0.00002 0.00000 0.00020 0.00020 2.07570 R18 2.07640 -0.00004 0.00000 -0.00001 -0.00001 2.07640 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07553 -0.00002 0.00000 -0.00003 -0.00003 2.07550 R21 2.07644 -0.00004 0.00000 -0.00034 -0.00034 2.07610 R22 2.69067 -0.00013 0.00000 -0.00411 -0.00415 2.68652 R23 2.69039 -0.00010 0.00000 -0.00137 -0.00151 2.68888 R24 2.07314 -0.00037 0.00000 -0.00254 -0.00254 2.07060 R25 2.08033 0.00006 0.00000 0.00408 0.00408 2.08441 A1 2.06896 0.00000 0.00000 -0.00139 -0.00131 2.06765 A2 2.09671 -0.00003 0.00000 0.00095 0.00091 2.09762 A3 2.09066 0.00002 0.00000 0.00079 0.00074 2.09140 A4 1.70726 0.00006 0.00000 0.00144 0.00157 1.70884 A5 2.07735 0.00002 0.00000 -0.00070 -0.00081 2.07654 A6 2.10413 -0.00002 0.00000 -0.00171 -0.00177 2.10235 A7 1.73459 0.00000 0.00000 0.00158 0.00161 1.73619 A8 1.63878 -0.00006 0.00000 0.00640 0.00624 1.64502 A9 2.02426 0.00001 0.00000 -0.00150 -0.00136 2.02290 A10 1.70821 0.00006 0.00000 -0.00757 -0.00744 1.70077 A11 2.07723 0.00002 0.00000 0.00050 0.00038 2.07761 A12 2.10362 -0.00002 0.00000 0.00314 0.00308 2.10670 A13 1.73453 -0.00001 0.00000 0.00191 0.00194 1.73647 A14 1.63968 -0.00007 0.00000 -0.00197 -0.00214 1.63754 A15 2.02414 0.00000 0.00000 -0.00034 -0.00019 2.02395 A16 2.06870 0.00001 0.00000 0.00108 0.00116 2.06986 A17 2.09073 0.00002 0.00000 0.00016 0.00010 2.09083 A18 2.09683 -0.00003 0.00000 -0.00015 -0.00019 2.09664 A19 1.86711 0.00000 0.00000 0.00496 0.00495 1.87206 A20 1.54644 -0.00014 0.00000 0.00571 0.00561 1.55205 A21 1.80918 0.00018 0.00000 -0.00650 -0.00592 1.80326 A22 2.21788 0.00008 0.00000 -0.00269 -0.00247 2.21541 A23 1.90715 -0.00006 0.00000 -0.00233 -0.00320 1.90395 A24 2.01763 -0.00004 0.00000 0.00226 0.00273 2.02037 A25 1.86813 0.00000 0.00000 -0.00477 -0.00473 1.86340 A26 1.54780 -0.00014 0.00000 -0.00747 -0.00756 1.54024 A27 1.80930 0.00017 0.00000 -0.00755 -0.00701 1.80230 A28 2.21714 0.00009 0.00000 0.00432 0.00451 2.22165 A29 1.90682 -0.00005 0.00000 0.00090 -0.00011 1.90671 A30 2.01725 -0.00004 0.00000 0.00604 0.00647 2.02372 A31 1.92357 0.00002 0.00000 -0.00040 -0.00038 1.92319 A32 1.88576 -0.00003 0.00000 0.00087 0.00090 1.88665 A33 1.96898 0.00002 0.00000 0.00002 -0.00006 1.96892 A34 1.83826 0.00001 0.00000 -0.00075 -0.00076 1.83750 A35 1.93699 -0.00001 0.00000 0.00025 0.00030 1.93729 A36 1.90484 0.00000 0.00000 -0.00001 -0.00002 1.90482 A37 1.96898 0.00001 0.00000 0.00002 -0.00004 1.96893 A38 1.92353 0.00002 0.00000 -0.00005 -0.00003 1.92351 A39 1.88593 -0.00002 0.00000 -0.00078 -0.00076 1.88517 A40 1.93706 -0.00001 0.00000 -0.00039 -0.00034 1.93671 A41 1.90477 0.00000 0.00000 0.00065 0.00064 1.90542 A42 1.83813 0.00000 0.00000 0.00058 0.00057 1.83869 A43 1.86559 0.00010 0.00000 0.00196 -0.00142 1.86416 A44 1.86564 0.00011 0.00000 0.00148 -0.00224 1.86339 A45 1.87944 -0.00010 0.00000 0.00055 -0.00225 1.87720 A46 1.91515 0.00006 0.00000 -0.00071 0.00002 1.91517 A47 1.91550 -0.00001 0.00000 0.00216 0.00282 1.91832 A48 1.91542 0.00006 0.00000 -0.00336 -0.00263 1.91279 A49 1.91552 -0.00001 0.00000 0.00207 0.00272 1.91824 A50 1.92233 0.00000 0.00000 -0.00067 -0.00072 1.92161 D1 -1.14712 0.00005 0.00000 -0.00306 -0.00292 -1.15004 D2 -2.98551 0.00000 0.00000 -0.00561 -0.00555 -2.99106 D3 0.58509 0.00000 0.00000 0.00502 0.00502 0.59011 D4 1.74714 0.00003 0.00000 -0.00137 -0.00128 1.74586 D5 -0.09125 -0.00001 0.00000 -0.00391 -0.00391 -0.09516 D6 -2.80384 -0.00002 0.00000 0.00671 0.00666 -2.79717 D7 0.00035 0.00000 0.00000 -0.00326 -0.00326 -0.00291 D8 2.89516 -0.00003 0.00000 0.00163 0.00157 2.89674 D9 -2.89479 0.00002 0.00000 -0.00497 -0.00492 -2.89971 D10 0.00002 0.00000 0.00000 -0.00008 -0.00009 -0.00006 D11 0.99321 -0.00003 0.00000 -0.00345 -0.00362 0.98959 D12 -3.04651 0.00000 0.00000 -0.00315 -0.00307 -3.04958 D13 -1.02133 -0.00005 0.00000 0.00007 0.00064 -1.02069 D14 3.10975 0.00000 0.00000 -0.00337 -0.00361 3.10614 D15 -0.92996 0.00004 0.00000 -0.00307 -0.00306 -0.93302 D16 1.09521 -0.00001 0.00000 0.00015 0.00064 1.09586 D17 -1.12880 -0.00001 0.00000 -0.00324 -0.00335 -1.13215 D18 1.11468 0.00003 0.00000 -0.00294 -0.00280 1.11187 D19 3.13985 -0.00002 0.00000 0.00027 0.00090 3.14075 D20 -0.55364 0.00000 0.00000 -0.01138 -0.01135 -0.56499 D21 -2.72956 -0.00001 0.00000 -0.01085 -0.01085 -2.74041 D22 1.55371 -0.00001 0.00000 -0.01108 -0.01109 1.54262 D23 1.21704 0.00002 0.00000 -0.00606 -0.00600 1.21104 D24 -0.95888 0.00002 0.00000 -0.00553 -0.00550 -0.96437 D25 -2.95880 0.00001 0.00000 -0.00576 -0.00574 -2.96454 D26 3.00452 -0.00001 0.00000 -0.00126 -0.00123 3.00330 D27 0.82860 -0.00001 0.00000 -0.00073 -0.00072 0.82788 D28 -1.17132 -0.00002 0.00000 -0.00096 -0.00096 -1.17228 D29 1.14736 -0.00004 0.00000 0.00086 0.00071 1.14807 D30 -1.74656 -0.00003 0.00000 -0.00408 -0.00419 -1.75075 D31 2.98624 0.00000 0.00000 -0.00138 -0.00144 2.98479 D32 0.09231 0.00001 0.00000 -0.00633 -0.00634 0.08598 D33 -0.58636 0.00001 0.00000 0.00715 0.00715 -0.57922 D34 2.80290 0.00002 0.00000 0.00220 0.00225 2.80515 D35 -0.99223 0.00003 0.00000 -0.00652 -0.00634 -0.99857 D36 3.04755 -0.00001 0.00000 -0.00732 -0.00739 3.04016 D37 1.02241 0.00005 0.00000 -0.01092 -0.01154 1.01087 D38 -3.10889 0.00000 0.00000 -0.00544 -0.00519 -3.11408 D39 0.93089 -0.00004 0.00000 -0.00624 -0.00624 0.92465 D40 -1.09425 0.00002 0.00000 -0.00984 -0.01039 -1.10464 D41 1.12959 0.00001 0.00000 -0.00496 -0.00483 1.12476 D42 -1.11381 -0.00003 0.00000 -0.00577 -0.00588 -1.11970 D43 -3.13895 0.00003 0.00000 -0.00937 -0.01003 3.13420 D44 2.73205 0.00001 0.00000 -0.01322 -0.01323 2.71882 D45 -1.55113 0.00001 0.00000 -0.01385 -0.01384 -1.56497 D46 0.55619 0.00000 0.00000 -0.01326 -0.01329 0.54289 D47 0.95981 -0.00002 0.00000 -0.00371 -0.00374 0.95607 D48 2.95981 -0.00002 0.00000 -0.00433 -0.00435 2.95547 D49 -1.21606 -0.00003 0.00000 -0.00374 -0.00380 -1.21986 D50 -0.82805 0.00002 0.00000 -0.00478 -0.00479 -0.83284 D51 1.17196 0.00002 0.00000 -0.00540 -0.00540 1.16656 D52 -3.00391 0.00001 0.00000 -0.00482 -0.00485 -3.00877 D53 -0.00057 0.00000 0.00000 0.00582 0.00582 0.00524 D54 1.77266 -0.00015 0.00000 -0.00612 -0.00615 1.76650 D55 -1.94904 -0.00017 0.00000 0.01652 0.01630 -1.93274 D56 -1.77148 0.00014 0.00000 -0.00469 -0.00466 -1.77613 D57 0.00175 -0.00001 0.00000 -0.01663 -0.01662 -0.01487 D58 2.56324 -0.00003 0.00000 0.00600 0.00583 2.56907 D59 1.94739 0.00018 0.00000 -0.00032 -0.00009 1.94731 D60 -2.56256 0.00003 0.00000 -0.01226 -0.01205 -2.57462 D61 -0.00107 0.00001 0.00000 0.01037 0.01040 0.00933 D62 1.97727 0.00012 0.00000 0.08081 0.08066 2.05792 D63 -0.00864 0.00006 0.00000 0.07931 0.07923 0.07059 D64 -2.64636 0.00005 0.00000 0.08473 0.08487 -2.56148 D65 -1.97666 -0.00013 0.00000 -0.08696 -0.08676 -2.06342 D66 0.01034 -0.00007 0.00000 -0.09571 -0.09558 -0.08525 D67 2.64545 -0.00005 0.00000 -0.07635 -0.07638 2.56907 D68 -0.00149 0.00000 0.00000 0.01447 0.01446 0.01297 D69 2.16702 0.00003 0.00000 0.01412 0.01413 2.18115 D70 -2.09804 0.00003 0.00000 0.01498 0.01500 -2.08304 D71 -2.17001 -0.00003 0.00000 0.01479 0.01477 -2.15523 D72 -0.00149 0.00000 0.00000 0.01444 0.01444 0.01295 D73 2.01663 0.00000 0.00000 0.01531 0.01532 2.03195 D74 2.09489 -0.00002 0.00000 0.01556 0.01554 2.11043 D75 -2.01978 0.00000 0.00000 0.01522 0.01521 -2.00458 D76 -0.00166 0.00000 0.00000 0.01608 0.01608 0.01442 D77 0.01486 -0.00010 0.00000 -0.13694 -0.13684 -0.12198 D78 -2.06924 -0.00016 0.00000 -0.13281 -0.13237 -2.20161 D79 2.09929 -0.00018 0.00000 -0.13290 -0.13329 1.96600 D80 -0.01550 0.00011 0.00000 0.14310 0.14300 0.12750 D81 2.06843 0.00016 0.00000 0.14065 0.14022 2.20865 D82 -2.09991 0.00019 0.00000 0.13899 0.13939 -1.96053 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.305139 0.001800 NO RMS Displacement 0.040216 0.001200 NO Predicted change in Energy=-9.283397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697480 0.495767 0.072058 2 6 0 -1.365435 -0.163885 -1.098141 3 6 0 -1.353325 2.568742 -1.092374 4 6 0 -1.692642 1.907059 0.073353 5 1 0 -2.170609 -0.044161 0.888588 6 1 0 -2.162303 2.448219 0.891169 7 6 0 -3.162930 0.510126 -2.362122 8 6 0 -3.169776 1.892408 -2.361151 9 1 0 -1.488555 3.647875 -1.146126 10 1 0 -1.502428 -1.242813 -1.152632 11 6 0 -0.337209 1.979349 -2.048489 12 1 0 -0.499115 2.370312 -3.062122 13 1 0 0.657912 2.340601 -1.754293 14 6 0 -0.336805 0.421442 -2.044475 15 1 0 -0.485398 0.025811 -3.058215 16 1 0 0.653799 0.061698 -1.734210 17 1 0 -2.823775 2.549580 -3.146525 18 1 0 -2.820470 -0.137381 -3.157555 19 8 0 -4.255923 0.049401 -1.636055 20 8 0 -4.257576 2.344155 -1.626219 21 6 0 -5.008395 1.193851 -1.255149 22 1 0 -5.163445 1.190410 -0.170466 23 1 0 -5.980171 1.195234 -1.776981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383748 0.000000 3 C 2.402409 2.732660 0.000000 4 C 1.411301 2.401722 1.382707 0.000000 5 H 1.087242 2.147028 3.379264 2.168023 0.000000 6 H 2.167735 3.378674 2.145557 1.087318 2.492396 7 C 2.841299 2.298461 3.020733 3.169339 3.443697 8 C 3.168401 3.013168 2.316618 2.847623 3.912728 9 H 3.385765 3.814049 1.088900 2.135233 4.270408 10 H 2.135550 1.088955 3.814946 3.385397 2.459636 11 C 2.923709 2.560051 1.514607 2.518857 4.010283 12 H 3.843576 3.321127 2.156144 3.386785 4.922569 13 H 3.505259 3.285867 2.129615 3.008879 4.546696 14 C 2.517275 1.515333 2.559435 2.920710 3.490341 15 H 3.389486 2.156929 3.329314 3.847500 4.292096 16 H 2.996587 2.129032 3.275023 3.489760 3.855847 17 H 3.980698 3.699395 2.526287 3.472738 4.841100 18 H 3.477410 2.521709 3.706831 3.986289 4.099059 19 O 3.108459 2.947840 3.881719 3.597691 3.275836 20 O 3.585355 3.864402 2.961436 3.107810 4.047683 21 C 3.634688 3.890919 3.908498 3.642500 3.765808 22 H 3.543198 4.137580 4.155325 3.552394 3.406292 23 H 4.716952 4.858376 4.874722 4.723700 4.811872 6 7 8 9 10 6 H 0.000000 7 C 3.916805 0.000000 8 C 3.449858 1.382299 0.000000 9 H 2.458390 3.758676 2.717436 0.000000 10 H 4.270396 2.700542 3.751024 4.890711 0.000000 11 C 3.491762 3.200263 2.851097 2.218971 3.541556 12 H 4.289613 3.323583 2.802175 2.506431 4.208023 13 H 3.868290 4.280062 3.901327 2.585759 4.227283 14 C 4.007278 2.845302 3.207764 3.541670 2.218964 15 H 4.927242 2.808609 3.343048 4.216842 2.504996 16 H 4.529739 3.893942 4.285357 4.218553 2.586367 17 H 4.092773 2.211263 1.080927 2.643986 4.483727 18 H 4.848782 1.081323 2.208238 4.488653 2.641767 19 O 4.065026 1.390710 2.258795 4.565892 3.079813 20 O 3.276925 2.259085 1.388347 3.098007 4.547688 21 C 3.778936 2.258010 2.256488 4.292248 4.270790 22 H 3.422865 3.044372 3.044112 4.527235 4.504250 23 H 4.823392 2.957805 2.953917 5.156359 5.136543 11 12 13 14 15 11 C 0.000000 12 H 1.098416 0.000000 13 H 1.098781 1.746428 0.000000 14 C 1.557913 2.204551 2.181018 0.000000 15 H 2.204046 2.344544 2.892339 1.098305 0.000000 16 H 2.181343 2.902113 2.278996 1.098625 1.747011 17 H 2.777383 2.333089 3.755546 3.453766 3.441688 18 H 3.446326 3.418526 4.495407 2.778457 2.342875 19 O 4.387610 4.640463 5.423039 3.957866 4.029883 20 O 3.959883 4.023497 4.917157 4.386822 4.653457 21 C 4.802747 4.998281 5.802690 4.800354 5.007282 22 H 5.238506 5.613360 6.141632 5.234469 5.619565 23 H 5.703646 5.751032 6.736210 5.702446 5.762087 16 17 18 19 20 16 H 0.000000 17 H 4.503078 0.000000 18 H 3.759800 2.686985 0.000000 19 O 4.910718 3.253223 2.100089 0.000000 20 O 5.416906 2.099837 3.250889 2.294776 0.000000 21 C 5.794110 3.191844 3.190351 1.421643 1.422892 22 H 6.128589 4.022229 4.021848 2.067232 2.066626 23 H 6.730252 3.697667 3.696695 2.075049 2.076074 21 22 23 21 C 0.000000 22 H 1.095715 0.000000 23 H 1.103023 1.802209 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 0.806460 -0.696173 1.474855 2 6 0 1.089792 -1.364760 0.296944 3 6 0 1.109871 1.367793 0.283403 4 6 0 0.815348 0.715073 1.466236 5 1 0 0.364678 -1.229089 2.313260 6 1 0 0.380147 1.263214 2.298343 7 6 0 -0.754670 -0.693739 -0.899138 8 6 0 -0.757553 0.688533 -0.907417 9 1 0 0.975669 2.446951 0.227642 10 1 0 0.947681 -2.443601 0.255378 11 6 0 2.085450 0.768786 -0.708297 12 1 0 1.884435 1.153379 -1.717355 13 1 0 3.092513 1.128927 -0.456419 14 6 0 2.081595 -0.789052 -0.693572 15 1 0 1.891649 -1.191073 -1.697850 16 1 0 3.082740 -1.149764 -0.420492 17 1 0 -0.441224 1.339294 -1.710442 18 1 0 -0.445981 -1.347677 -1.703088 19 8 0 -1.819199 -1.146140 -0.127007 20 8 0 -1.813952 1.148622 -0.132920 21 6 0 -2.552665 0.003195 0.275641 22 1 0 -2.664427 0.007579 1.365632 23 1 0 -3.544434 0.004065 -0.207114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401173 0.9974450 0.9283371 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 648.5620490755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003355 -0.000521 0.001289 Ang= 0.42 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=164758057. 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) = -500.490421486 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.000074344 -0.000238811 -0.000305128 2 6 0.000196836 0.000017761 0.000328223 3 6 -0.000156749 0.000123884 -0.000045226 4 6 0.000138212 0.000130810 0.000031357 5 1 -0.000160590 0.000008899 -0.000069504 6 1 -0.000110983 0.000000040 -0.000056142 7 6 -0.000350137 -0.000066442 -0.000828043 8 6 0.000607964 0.000043072 -0.000374666 9 1 0.000032669 0.000003118 0.000029663 10 1 -0.000105307 0.000028511 -0.000056786 11 6 -0.000063217 -0.000101499 -0.000060509 12 1 -0.000010297 -0.000024559 0.000012748 13 1 -0.000022569 0.000025033 0.000029931 14 6 -0.000355663 0.000052747 -0.000081755 15 1 -0.000004929 0.000020283 -0.000001623 16 1 0.000009728 -0.000019803 0.000039865 17 1 0.000134728 -0.000033509 0.000014984 18 1 0.000267400 -0.000006671 0.000157604 19 8 0.000155608 -0.000548424 0.000812982 20 8 -0.000549998 0.000404430 0.000785734 21 6 -0.000049345 0.000176814 0.000179991 22 1 0.000094119 -0.000026270 -0.000225240 23 1 0.000228175 0.000030584 -0.000318462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828043 RMS 0.000252373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654196 RMS 0.000116474 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03891 -0.00024 0.00035 0.00197 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03218 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04641 0.05187 Eigenvalues --- 0.05189 0.05473 0.07197 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09188 0.09481 Eigenvalues --- 0.09506 0.10037 0.10654 0.10963 0.11804 Eigenvalues --- 0.11872 0.12668 0.14568 0.18627 0.18993 Eigenvalues --- 0.23387 0.25509 0.25890 0.25955 0.28655 Eigenvalues --- 0.29599 0.29900 0.30413 0.31513 0.31907 Eigenvalues --- 0.32031 0.32720 0.33947 0.35266 0.35275 Eigenvalues --- 0.35973 0.36063 0.37395 0.38792 0.39098 Eigenvalues --- 0.41535 0.41665 0.43841 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D64 1 0.56204 0.56156 -0.17476 0.17462 -0.15277 D67 R12 D33 D3 D46 1 0.15200 -0.12433 0.11774 -0.11757 -0.11208 RFO step: Lambda0=2.909071633D-09 Lambda=-5.83826039D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06162578 RMS(Int)= 0.02524461 Iteration 2 RMS(Cart)= 0.03385802 RMS(Int)= 0.00343212 Iteration 3 RMS(Cart)= 0.00159981 RMS(Int)= 0.00311988 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00311988 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00311988 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 -0.00027 0.00000 -0.00751 -0.00779 2.60712 R2 2.66697 0.00019 0.00000 -0.00044 -0.00108 2.66589 R3 2.05459 0.00001 0.00000 -0.00027 -0.00027 2.05432 R4 4.34346 -0.00029 0.00000 0.08324 0.08277 4.42623 R5 2.05783 -0.00001 0.00000 -0.00030 -0.00030 2.05753 R6 2.86356 -0.00015 0.00000 -0.00488 -0.00424 2.85933 R7 2.61294 -0.00004 0.00000 0.00534 0.00502 2.61796 R8 4.37777 -0.00028 0.00000 -0.11987 -0.12005 4.25772 R9 2.05772 0.00000 0.00000 0.00055 0.00055 2.05827 R10 2.86219 -0.00004 0.00000 0.00351 0.00424 2.86643 R11 2.05473 0.00001 0.00000 -0.00124 -0.00124 2.05349 R12 2.61217 0.00022 0.00000 0.00163 0.00135 2.61352 R13 2.04340 -0.00003 0.00000 -0.00114 -0.00114 2.04226 R14 2.62806 0.00025 0.00000 -0.00751 -0.00813 2.61993 R15 2.04266 0.00001 0.00000 0.00343 0.00343 2.04609 R16 2.62360 0.00065 0.00000 0.02029 0.02149 2.64508 R17 2.07570 -0.00002 0.00000 -0.00014 -0.00014 2.07557 R18 2.07640 0.00000 0.00000 -0.00094 -0.00094 2.07545 R19 2.94403 0.00001 0.00000 -0.00045 0.00132 2.94534 R20 2.07550 0.00000 0.00000 0.00046 0.00046 2.07596 R21 2.07610 0.00003 0.00000 0.00114 0.00114 2.07724 R22 2.68652 0.00019 0.00000 0.00370 0.00226 2.68878 R23 2.68888 -0.00005 0.00000 -0.01263 -0.01258 2.67629 R24 2.07060 -0.00024 0.00000 -0.00652 -0.00652 2.06408 R25 2.08441 -0.00005 0.00000 0.00844 0.00844 2.09285 A1 2.06765 0.00006 0.00000 0.00623 0.00677 2.07442 A2 2.09762 -0.00005 0.00000 -0.00229 -0.00255 2.09507 A3 2.09140 -0.00002 0.00000 -0.00218 -0.00254 2.08886 A4 1.70884 -0.00003 0.00000 -0.03287 -0.03210 1.67674 A5 2.07654 0.00000 0.00000 0.00317 0.00217 2.07870 A6 2.10235 0.00002 0.00000 0.01309 0.01216 2.11451 A7 1.73619 -0.00004 0.00000 -0.00151 -0.00120 1.73499 A8 1.64502 -0.00005 0.00000 -0.01238 -0.01328 1.63174 A9 2.02290 0.00003 0.00000 0.00406 0.00471 2.02761 A10 1.70077 -0.00005 0.00000 0.01240 0.01316 1.71393 A11 2.07761 0.00001 0.00000 -0.00444 -0.00513 2.07248 A12 2.10670 -0.00003 0.00000 -0.00695 -0.00776 2.09894 A13 1.73647 0.00004 0.00000 0.00294 0.00315 1.73962 A14 1.63754 -0.00005 0.00000 0.02322 0.02238 1.65991 A15 2.02395 0.00004 0.00000 -0.00443 -0.00379 2.02016 A16 2.06986 -0.00002 0.00000 -0.00638 -0.00594 2.06392 A17 2.09083 0.00003 0.00000 0.00132 0.00099 2.09182 A18 2.09664 -0.00002 0.00000 0.00213 0.00187 2.09851 A19 1.87206 -0.00001 0.00000 -0.02552 -0.02515 1.84691 A20 1.55205 -0.00005 0.00000 -0.03628 -0.03595 1.51611 A21 1.80326 -0.00025 0.00000 -0.03452 -0.03128 1.77197 A22 2.21541 0.00002 0.00000 0.02306 0.02260 2.23800 A23 1.90395 0.00010 0.00000 0.00502 -0.00219 1.90176 A24 2.02037 0.00004 0.00000 0.02704 0.02836 2.04873 A25 1.86340 0.00003 0.00000 0.02739 0.02722 1.89062 A26 1.54024 0.00001 0.00000 0.03170 0.03154 1.57179 A27 1.80230 -0.00012 0.00000 -0.02001 -0.01589 1.78641 A28 2.22165 -0.00003 0.00000 -0.01490 -0.01469 2.20696 A29 1.90671 0.00000 0.00000 -0.01434 -0.01942 1.88729 A30 2.02372 0.00007 0.00000 0.00640 0.00871 2.03243 A31 1.92319 0.00000 0.00000 -0.00162 -0.00149 1.92170 A32 1.88665 -0.00003 0.00000 -0.00164 -0.00154 1.88511 A33 1.96892 0.00000 0.00000 -0.00046 -0.00084 1.96807 A34 1.83750 0.00001 0.00000 0.00286 0.00280 1.84030 A35 1.93729 0.00000 0.00000 -0.00166 -0.00143 1.93586 A36 1.90482 0.00001 0.00000 0.00281 0.00281 1.90763 A37 1.96893 0.00007 0.00000 0.00044 -0.00006 1.96887 A38 1.92351 0.00000 0.00000 -0.00037 -0.00023 1.92327 A39 1.88517 -0.00005 0.00000 0.00279 0.00296 1.88812 A40 1.93671 -0.00002 0.00000 0.00128 0.00154 1.93825 A41 1.90542 -0.00002 0.00000 -0.00153 -0.00149 1.90393 A42 1.83869 0.00002 0.00000 -0.00281 -0.00288 1.83581 A43 1.86416 -0.00025 0.00000 -0.01956 -0.04217 1.82199 A44 1.86339 -0.00030 0.00000 -0.01432 -0.03322 1.83018 A45 1.87720 0.00042 0.00000 -0.00678 -0.02406 1.85313 A46 1.91517 -0.00015 0.00000 -0.01305 -0.00822 1.90695 A47 1.91832 -0.00017 0.00000 0.00482 0.00856 1.92688 A48 1.91279 -0.00014 0.00000 0.00246 0.00726 1.92005 A49 1.91824 -0.00019 0.00000 0.00511 0.00872 1.92696 A50 1.92161 0.00023 0.00000 0.00708 0.00681 1.92843 D1 -1.15004 -0.00004 0.00000 -0.00323 -0.00220 -1.15224 D2 -2.99106 0.00003 0.00000 0.01776 0.01810 -2.97295 D3 0.59011 -0.00012 0.00000 -0.03513 -0.03527 0.55484 D4 1.74586 -0.00007 0.00000 0.00449 0.00523 1.75109 D5 -0.09516 0.00000 0.00000 0.02547 0.02553 -0.06963 D6 -2.79717 -0.00015 0.00000 -0.02741 -0.02784 -2.82502 D7 -0.00291 0.00003 0.00000 0.02426 0.02425 0.02134 D8 2.89674 -0.00003 0.00000 0.01102 0.01078 2.90752 D9 -2.89971 0.00007 0.00000 0.01659 0.01686 -2.88285 D10 -0.00006 0.00001 0.00000 0.00336 0.00339 0.00332 D11 0.98959 0.00001 0.00000 0.02129 0.02015 1.00973 D12 -3.04958 0.00000 0.00000 0.02640 0.02668 -3.02290 D13 -1.02069 0.00001 0.00000 0.04175 0.04541 -0.97529 D14 3.10614 -0.00001 0.00000 0.01502 0.01351 3.11965 D15 -0.93302 -0.00001 0.00000 0.02012 0.02004 -0.91298 D16 1.09586 0.00000 0.00000 0.03548 0.03877 1.13463 D17 -1.13215 0.00000 0.00000 0.01614 0.01520 -1.11695 D18 1.11187 0.00000 0.00000 0.02125 0.02174 1.13361 D19 3.14075 0.00001 0.00000 0.03660 0.04046 -3.10197 D20 -0.56499 0.00010 0.00000 0.04938 0.04964 -0.51535 D21 -2.74041 0.00007 0.00000 0.04765 0.04784 -2.69257 D22 1.54262 0.00008 0.00000 0.04964 0.04975 1.59237 D23 1.21104 0.00003 0.00000 0.00566 0.00579 1.21683 D24 -0.96437 0.00001 0.00000 0.00394 0.00399 -0.96039 D25 -2.96454 0.00001 0.00000 0.00593 0.00590 -2.95864 D26 3.00330 -0.00004 0.00000 -0.00165 -0.00157 3.00173 D27 0.82788 -0.00006 0.00000 -0.00338 -0.00337 0.82451 D28 -1.17228 -0.00006 0.00000 -0.00139 -0.00146 -1.17374 D29 1.14807 -0.00002 0.00000 0.00812 0.00734 1.15541 D30 -1.75075 0.00003 0.00000 0.02152 0.02100 -1.72975 D31 2.98479 0.00000 0.00000 0.01789 0.01757 3.00237 D32 0.08598 0.00005 0.00000 0.03129 0.03123 0.11721 D33 -0.57922 0.00007 0.00000 -0.02554 -0.02549 -0.60470 D34 2.80515 0.00012 0.00000 -0.01213 -0.01183 2.79332 D35 -0.99857 0.00001 0.00000 0.01231 0.01352 -0.98505 D36 3.04016 0.00004 0.00000 0.01119 0.01053 3.05069 D37 1.01087 -0.00003 0.00000 -0.00162 -0.00468 1.00620 D38 -3.11408 0.00000 0.00000 0.01279 0.01437 -3.09971 D39 0.92465 0.00003 0.00000 0.01168 0.01139 0.93604 D40 -1.10464 -0.00004 0.00000 -0.00113 -0.00382 -1.10846 D41 1.12476 -0.00004 0.00000 0.01171 0.01258 1.13734 D42 -1.11970 -0.00001 0.00000 0.01060 0.00959 -1.11010 D43 3.13420 -0.00008 0.00000 -0.00221 -0.00562 3.12859 D44 2.71882 -0.00007 0.00000 0.03656 0.03650 2.75532 D45 -1.56497 -0.00007 0.00000 0.03819 0.03819 -1.52678 D46 0.54289 -0.00007 0.00000 0.04031 0.04014 0.58303 D47 0.95607 0.00003 0.00000 0.00888 0.00875 0.96482 D48 2.95547 0.00002 0.00000 0.01051 0.01044 2.96591 D49 -1.21986 0.00002 0.00000 0.01263 0.01239 -1.20747 D50 -0.83284 0.00000 0.00000 -0.00557 -0.00560 -0.83844 D51 1.16656 0.00000 0.00000 -0.00394 -0.00390 1.16265 D52 -3.00877 -0.00001 0.00000 -0.00182 -0.00196 -3.01073 D53 0.00524 0.00001 0.00000 -0.01950 -0.01950 -0.01426 D54 1.76650 0.00003 0.00000 0.03894 0.03850 1.80500 D55 -1.93274 0.00014 0.00000 -0.00327 -0.00521 -1.93795 D56 -1.77613 0.00008 0.00000 0.03937 0.03963 -1.73650 D57 -0.01487 0.00009 0.00000 0.09781 0.09763 0.08276 D58 2.56907 0.00020 0.00000 0.05560 0.05392 2.62299 D59 1.94731 -0.00024 0.00000 -0.06966 -0.06824 1.87906 D60 -2.57462 -0.00022 0.00000 -0.01123 -0.01024 -2.58486 D61 0.00933 -0.00011 0.00000 -0.05344 -0.05396 -0.04463 D62 2.05792 0.00006 0.00000 0.20890 0.20572 2.26364 D63 0.07059 0.00015 0.00000 0.25250 0.24941 0.32000 D64 -2.56148 -0.00011 0.00000 0.15749 0.15555 -2.40593 D65 -2.06342 0.00004 0.00000 -0.18397 -0.18182 -2.24524 D66 -0.08525 0.00002 0.00000 -0.16838 -0.16630 -0.25155 D67 2.56907 0.00008 0.00000 -0.21190 -0.21223 2.35684 D68 0.01297 -0.00002 0.00000 -0.04922 -0.04918 -0.03621 D69 2.18115 0.00001 0.00000 -0.04840 -0.04834 2.13281 D70 -2.08304 0.00002 0.00000 -0.05198 -0.05184 -2.13488 D71 -2.15523 -0.00003 0.00000 -0.04547 -0.04549 -2.20072 D72 0.01295 0.00001 0.00000 -0.04464 -0.04465 -0.03170 D73 2.03195 0.00001 0.00000 -0.04822 -0.04815 1.98379 D74 2.11043 -0.00005 0.00000 -0.04965 -0.04973 2.06070 D75 -2.00458 -0.00001 0.00000 -0.04882 -0.04890 -2.05347 D76 0.01442 -0.00001 0.00000 -0.05240 -0.05240 -0.03798 D77 -0.12198 -0.00018 0.00000 -0.35354 -0.35178 -0.47376 D78 -2.20161 -0.00018 0.00000 -0.34518 -0.34222 -2.54382 D79 1.96600 -0.00026 0.00000 -0.34868 -0.35084 1.61516 D80 0.12750 0.00011 0.00000 0.32193 0.32043 0.44793 D81 2.20865 0.00010 0.00000 0.30367 0.30069 2.50934 D82 -1.96053 0.00017 0.00000 0.31724 0.31959 -1.64093 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.617657 0.001800 NO RMS Displacement 0.091570 0.001200 NO Predicted change in Energy=-5.704933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629111 0.485751 0.085241 2 6 0 -1.306467 -0.176153 -1.081443 3 6 0 -1.359601 2.555774 -1.098852 4 6 0 -1.645138 1.896388 0.085591 5 1 0 -2.076773 -0.057904 0.913385 6 1 0 -2.101361 2.431936 0.913769 7 6 0 -3.193138 0.512335 -2.286700 8 6 0 -3.162658 1.894980 -2.277303 9 1 0 -1.497238 3.635302 -1.143700 10 1 0 -1.445458 -1.254755 -1.134135 11 6 0 -0.345745 1.979924 -2.069074 12 1 0 -0.520958 2.376918 -3.078060 13 1 0 0.648067 2.346608 -1.779062 14 6 0 -0.337343 0.421364 -2.078047 15 1 0 -0.540132 0.031407 -3.084833 16 1 0 0.672740 0.065917 -1.829671 17 1 0 -2.864236 2.537412 -3.096177 18 1 0 -2.865437 -0.158499 -3.068072 19 8 0 -4.221090 0.078766 -1.463624 20 8 0 -4.222205 2.348704 -1.483133 21 6 0 -5.059164 1.218824 -1.314045 22 1 0 -5.490295 1.219878 -0.310466 23 1 0 -5.859312 1.212925 -2.079717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379626 0.000000 3 C 2.399939 2.732499 0.000000 4 C 1.410728 2.402518 1.385362 0.000000 5 H 1.087099 2.141657 3.375610 2.165827 0.000000 6 H 2.167283 3.378588 2.148531 1.086659 2.489961 7 C 2.841301 2.342261 2.991401 3.152724 3.436857 8 C 3.149493 3.027394 2.253088 2.808226 3.895303 9 H 3.383395 3.816734 1.089191 2.134679 4.266993 10 H 2.133065 1.088796 3.811659 3.384864 2.454251 11 C 2.919017 2.558725 1.516852 2.517536 4.005529 12 H 3.848505 3.334918 2.156983 3.391663 4.927530 13 H 3.481947 3.266680 2.130063 2.989720 4.522798 14 C 2.520441 1.513092 2.561160 2.927005 3.493419 15 H 3.382555 2.154976 3.314827 3.840675 4.284273 16 H 3.023519 2.129719 3.296042 3.520144 3.885809 17 H 3.981994 3.721456 2.500714 3.467097 4.840698 18 H 3.447745 2.525350 3.675955 3.956928 4.060063 19 O 3.046797 2.950605 3.802202 3.512740 3.204207 20 O 3.557320 3.877859 2.895695 3.050698 4.017205 21 C 3.776329 4.010336 3.939607 3.751485 3.935242 22 H 3.950224 4.477468 4.412346 3.924252 3.844823 23 H 4.807330 4.863588 4.797159 4.786955 4.988113 6 7 8 9 10 6 H 0.000000 7 C 3.888424 0.000000 8 C 3.405526 1.383013 0.000000 9 H 2.458909 3.733021 2.662217 0.000000 10 H 4.267998 2.739598 3.765161 4.890340 0.000000 11 C 3.490538 3.210737 2.825876 2.218678 3.542123 12 H 4.293646 3.353129 2.802152 2.505674 4.221682 13 H 3.849413 4.286854 3.869604 2.582006 4.215281 14 C 4.013119 2.864852 3.192750 3.542282 2.219969 15 H 4.918211 2.811895 3.317025 4.203821 2.505804 16 H 4.562910 3.918313 4.272718 4.233187 2.591275 17 H 4.083230 2.205532 1.082742 2.624159 4.499230 18 H 4.811364 1.080717 2.220458 4.468568 2.637846 19 O 3.960133 1.386406 2.254104 4.491177 3.096929 20 O 3.201569 2.253209 1.399719 3.032490 4.562569 21 C 3.896587 2.219738 2.231991 4.307632 4.382902 22 H 3.801671 3.111759 3.121234 4.740575 4.812789 23 H 4.956727 2.764444 2.788580 5.076586 5.144480 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 H 1.098283 1.747837 0.000000 14 C 1.558609 2.204072 2.183344 0.000000 15 H 2.205963 2.345600 2.911531 1.098548 0.000000 16 H 2.181295 2.885154 2.281386 1.099227 1.745760 17 H 2.776425 2.348838 3.755992 3.449556 3.417844 18 H 3.452492 3.453263 4.503534 2.776265 2.333107 19 O 4.358816 4.645308 5.380641 3.946945 4.022439 20 O 3.937800 4.030363 4.879256 4.377296 4.636052 21 C 4.833804 5.004822 5.836148 4.849251 4.996729 22 H 5.489697 5.804535 6.411379 5.505895 5.797732 23 H 5.566671 5.554241 6.612232 5.578414 5.540751 16 17 18 19 20 16 H 0.000000 17 H 4.496946 0.000000 18 H 3.755355 2.696058 0.000000 19 O 4.907517 3.248265 2.113845 0.000000 20 O 5.412180 2.116980 3.261736 2.270022 0.000000 21 C 5.869394 3.119676 3.128269 1.422840 1.416234 22 H 6.451558 4.048737 4.048974 2.059804 2.063358 23 H 6.636704 3.428984 3.438158 2.085584 2.079910 21 22 23 21 C 0.000000 22 H 1.092267 0.000000 23 H 1.107486 1.807339 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 0.848928 -0.742054 1.445299 2 6 0 1.151993 -1.371371 0.255560 3 6 0 1.066885 1.359323 0.306698 4 6 0 0.816604 0.667857 1.480777 5 1 0 0.426955 -1.311116 2.269855 6 1 0 0.373596 1.177494 2.332154 7 6 0 -0.770022 -0.676652 -0.888735 8 6 0 -0.755319 0.705622 -0.845973 9 1 0 0.915771 2.437875 0.291636 10 1 0 1.024295 -2.449975 0.179512 11 6 0 2.064503 0.819625 -0.700439 12 1 0 1.861302 1.238933 -1.695047 13 1 0 3.060482 1.191160 -0.424371 14 6 0 2.090713 -0.738037 -0.748004 15 1 0 1.869096 -1.105777 -1.759172 16 1 0 3.110339 -1.087154 -0.531716 17 1 0 -0.483463 1.371389 -1.655404 18 1 0 -0.452840 -1.324223 -1.693717 19 8 0 -1.773479 -1.142583 -0.053210 20 8 0 -1.801293 1.126975 -0.016749 21 6 0 -2.620975 -0.016756 0.143616 22 1 0 -3.028641 -0.045387 1.156549 23 1 0 -3.438585 -0.013701 -0.603399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9672092 0.9964916 0.9244841 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 649.4867003873 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.015464 -0.000662 -0.006285 Ang= -1.91 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=164758057. 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) = -500.490036019 A.U. after 12 cycles NFock= 12 Conv=0.98D-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 0.000325406 0.000257840 0.001479526 2 6 -0.000975818 -0.000637407 -0.001357698 3 6 0.000757580 -0.000158845 0.000715273 4 6 -0.000017442 0.000349179 -0.000712806 5 1 -0.000012515 -0.000000041 -0.000015462 6 1 -0.000255057 -0.000027613 -0.000058049 7 6 0.005667397 -0.001459859 0.000315889 8 6 -0.001393082 0.001686849 -0.001580529 9 1 -0.000295782 -0.000098451 -0.000279575 10 1 0.000509017 -0.000088525 0.000154183 11 6 -0.000987382 -0.000274114 -0.000063678 12 1 0.000052728 -0.000097713 0.000038578 13 1 0.000004369 -0.000036488 0.000155723 14 6 0.000680290 0.000507339 -0.000012820 15 1 -0.000114509 0.000116998 0.000112829 16 1 -0.000176947 -0.000013493 -0.000004557 17 1 0.000403347 0.000166643 0.000294721 18 1 -0.000305811 0.000128805 -0.000437332 19 8 -0.006649042 -0.001190592 -0.001073902 20 8 -0.001183706 0.002053177 -0.000757180 21 6 0.001388576 -0.001284835 0.002509259 22 1 0.000631741 0.000497204 0.000483347 23 1 0.001946643 -0.000396060 0.000094259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006649042 RMS 0.001316666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589816 RMS 0.000557076 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00034 0.00152 0.00276 0.00428 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02300 Eigenvalues --- 0.02372 0.02528 0.02830 0.03217 0.03496 Eigenvalues --- 0.03607 0.04080 0.04362 0.04637 0.05185 Eigenvalues --- 0.05186 0.05470 0.07195 0.07201 0.07502 Eigenvalues --- 0.07547 0.07929 0.08523 0.09183 0.09383 Eigenvalues --- 0.09508 0.09991 0.10654 0.10956 0.11801 Eigenvalues --- 0.11870 0.12565 0.14558 0.18551 0.18961 Eigenvalues --- 0.22761 0.25297 0.25517 0.25886 0.28527 Eigenvalues --- 0.28654 0.29880 0.30408 0.31509 0.31815 Eigenvalues --- 0.31909 0.32727 0.33949 0.35261 0.35272 Eigenvalues --- 0.35972 0.36063 0.36971 0.38790 0.39046 Eigenvalues --- 0.41456 0.41528 0.43836 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D67 1 -0.56455 -0.55925 -0.17560 0.17385 -0.15709 D64 R12 D33 D3 D56 1 0.15327 0.12361 -0.11783 0.11762 -0.11241 RFO step: Lambda0=9.545648508D-06 Lambda=-1.35955200D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04719911 RMS(Int)= 0.00260007 Iteration 2 RMS(Cart)= 0.00316250 RMS(Int)= 0.00085690 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00085690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60712 0.00122 0.00000 0.00602 0.00594 2.61306 R2 2.66589 0.00041 0.00000 0.00208 0.00187 2.66776 R3 2.05432 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R4 4.42623 -0.00026 0.00000 -0.06344 -0.06358 4.36265 R5 2.05753 0.00002 0.00000 0.00024 0.00024 2.05777 R6 2.85933 0.00015 0.00000 0.00261 0.00278 2.86210 R7 2.61796 -0.00030 0.00000 -0.00475 -0.00488 2.61308 R8 4.25772 -0.00035 0.00000 0.08441 0.08438 4.34210 R9 2.05827 -0.00005 0.00000 -0.00056 -0.00056 2.05771 R10 2.86643 -0.00040 0.00000 -0.00445 -0.00422 2.86221 R11 2.05349 0.00005 0.00000 0.00080 0.00080 2.05429 R12 2.61352 0.00190 0.00000 0.00122 0.00119 2.61470 R13 2.04226 0.00014 0.00000 0.00102 0.00102 2.04328 R14 2.61993 0.00359 0.00000 0.01476 0.01446 2.63439 R15 2.04609 -0.00001 0.00000 -0.00236 -0.00236 2.04373 R16 2.64508 0.00052 0.00000 -0.01227 -0.01179 2.63329 R17 2.07557 -0.00008 0.00000 -0.00026 -0.00026 2.07530 R18 2.07545 0.00003 0.00000 0.00089 0.00089 2.07635 R19 2.94534 -0.00017 0.00000 -0.00264 -0.00213 2.94321 R20 2.07596 -0.00012 0.00000 -0.00030 -0.00030 2.07566 R21 2.07724 -0.00016 0.00000 -0.00100 -0.00100 2.07624 R22 2.68878 -0.00127 0.00000 -0.00487 -0.00539 2.68339 R23 2.67629 0.00056 0.00000 0.00995 0.01004 2.68634 R24 2.06408 0.00019 0.00000 0.00284 0.00284 2.06693 R25 2.09285 -0.00147 0.00000 -0.00638 -0.00638 2.08646 A1 2.07442 -0.00027 0.00000 -0.00507 -0.00491 2.06951 A2 2.09507 0.00010 0.00000 0.00118 0.00109 2.09615 A3 2.08886 0.00015 0.00000 0.00161 0.00148 2.09034 A4 1.67674 0.00008 0.00000 0.01949 0.01970 1.69644 A5 2.07870 0.00012 0.00000 -0.00056 -0.00093 2.07777 A6 2.11451 -0.00033 0.00000 -0.00599 -0.00628 2.10823 A7 1.73499 0.00019 0.00000 0.00259 0.00268 1.73767 A8 1.63174 -0.00010 0.00000 0.00692 0.00667 1.63842 A9 2.02761 0.00014 0.00000 -0.00452 -0.00437 2.02324 A10 1.71393 0.00021 0.00000 -0.01268 -0.01244 1.70149 A11 2.07248 0.00007 0.00000 0.00490 0.00462 2.07710 A12 2.09894 -0.00009 0.00000 0.00505 0.00473 2.10368 A13 1.73962 -0.00028 0.00000 -0.00503 -0.00497 1.73465 A14 1.65991 -0.00011 0.00000 -0.01202 -0.01223 1.64768 A15 2.02016 0.00010 0.00000 0.00350 0.00359 2.02375 A16 2.06392 0.00029 0.00000 0.00454 0.00466 2.06858 A17 2.09182 -0.00015 0.00000 -0.00166 -0.00174 2.09007 A18 2.09851 -0.00012 0.00000 -0.00138 -0.00145 2.09706 A19 1.84691 0.00005 0.00000 0.01946 0.01960 1.86651 A20 1.51611 0.00036 0.00000 0.02529 0.02549 1.54160 A21 1.77197 0.00062 0.00000 0.01820 0.01888 1.79085 A22 2.23800 -0.00025 0.00000 -0.01433 -0.01486 2.22314 A23 1.90176 -0.00049 0.00000 0.00146 -0.00078 1.90098 A24 2.04873 0.00031 0.00000 -0.01725 -0.01713 2.03159 A25 1.89062 -0.00026 0.00000 -0.02072 -0.02080 1.86981 A26 1.57179 0.00013 0.00000 -0.02341 -0.02337 1.54842 A27 1.78641 -0.00034 0.00000 -0.00355 -0.00225 1.78416 A28 2.20696 -0.00008 0.00000 0.01303 0.01273 2.21969 A29 1.88729 0.00038 0.00000 0.01652 0.01497 1.90227 A30 2.03243 -0.00005 0.00000 -0.00132 -0.00120 2.03123 A31 1.92170 -0.00004 0.00000 0.00225 0.00225 1.92395 A32 1.88511 -0.00021 0.00000 -0.00092 -0.00091 1.88420 A33 1.96807 0.00043 0.00000 0.00153 0.00150 1.96957 A34 1.84030 0.00011 0.00000 -0.00139 -0.00140 1.83890 A35 1.93586 -0.00015 0.00000 0.00050 0.00054 1.93640 A36 1.90763 -0.00016 0.00000 -0.00225 -0.00228 1.90536 A37 1.96887 0.00001 0.00000 0.00048 0.00038 1.96925 A38 1.92327 -0.00003 0.00000 -0.00144 -0.00141 1.92187 A39 1.88812 -0.00004 0.00000 -0.00107 -0.00105 1.88708 A40 1.93825 -0.00001 0.00000 -0.00136 -0.00131 1.93694 A41 1.90393 0.00002 0.00000 0.00169 0.00170 1.90563 A42 1.83581 0.00004 0.00000 0.00185 0.00184 1.83765 A43 1.82199 -0.00071 0.00000 0.03359 0.02709 1.84908 A44 1.83018 -0.00053 0.00000 0.02258 0.01774 1.84792 A45 1.85313 0.00214 0.00000 0.02483 0.02019 1.87332 A46 1.90695 0.00006 0.00000 0.00726 0.00848 1.91543 A47 1.92688 -0.00158 0.00000 -0.01367 -0.01255 1.91433 A48 1.92005 -0.00047 0.00000 -0.00899 -0.00785 1.91220 A49 1.92696 -0.00118 0.00000 -0.01179 -0.01073 1.91623 A50 1.92843 0.00105 0.00000 0.00312 0.00300 1.93143 D1 -1.15224 0.00017 0.00000 0.00202 0.00231 -1.14993 D2 -2.97295 -0.00013 0.00000 -0.01259 -0.01251 -2.98547 D3 0.55484 0.00004 0.00000 0.02125 0.02121 0.57605 D4 1.75109 0.00009 0.00000 -0.00851 -0.00829 1.74280 D5 -0.06963 -0.00022 0.00000 -0.02312 -0.02312 -0.09274 D6 -2.82502 -0.00005 0.00000 0.01072 0.01061 -2.81441 D7 0.02134 -0.00019 0.00000 -0.02196 -0.02196 -0.00062 D8 2.90752 -0.00012 0.00000 -0.01570 -0.01576 2.89176 D9 -2.88285 -0.00009 0.00000 -0.01142 -0.01134 -2.89419 D10 0.00332 -0.00002 0.00000 -0.00515 -0.00514 -0.00182 D11 1.00973 -0.00013 0.00000 -0.00939 -0.00974 0.99999 D12 -3.02290 -0.00027 0.00000 -0.01328 -0.01313 -3.03603 D13 -0.97529 0.00014 0.00000 -0.02501 -0.02395 -0.99924 D14 3.11965 0.00005 0.00000 -0.00439 -0.00486 3.11479 D15 -0.91298 -0.00008 0.00000 -0.00828 -0.00825 -0.92123 D16 1.13463 0.00033 0.00000 -0.02002 -0.01906 1.11556 D17 -1.11695 0.00020 0.00000 -0.00713 -0.00745 -1.12439 D18 1.13361 0.00007 0.00000 -0.01101 -0.01083 1.12278 D19 -3.10197 0.00048 0.00000 -0.02275 -0.02165 -3.12362 D20 -0.51535 -0.00001 0.00000 -0.02031 -0.02024 -0.53559 D21 -2.69257 0.00001 0.00000 -0.01777 -0.01772 -2.71028 D22 1.59237 0.00000 0.00000 -0.01861 -0.01858 1.57379 D23 1.21683 -0.00004 0.00000 0.00602 0.00605 1.22289 D24 -0.96039 -0.00001 0.00000 0.00856 0.00857 -0.95181 D25 -2.95864 -0.00003 0.00000 0.00771 0.00771 -2.95092 D26 3.00173 0.00015 0.00000 0.01174 0.01174 3.01347 D27 0.82451 0.00018 0.00000 0.01428 0.01426 0.83877 D28 -1.17374 0.00016 0.00000 0.01344 0.01340 -1.16034 D29 1.15541 0.00022 0.00000 -0.00066 -0.00085 1.15456 D30 -1.72975 0.00015 0.00000 -0.00691 -0.00703 -1.73678 D31 3.00237 0.00003 0.00000 -0.01284 -0.01293 2.98943 D32 0.11721 -0.00003 0.00000 -0.01909 -0.01912 0.09809 D33 -0.60470 0.00024 0.00000 0.02018 0.02021 -0.58449 D34 2.79332 0.00017 0.00000 0.01393 0.01402 2.80735 D35 -0.98505 -0.00006 0.00000 -0.00780 -0.00745 -0.99250 D36 3.05069 0.00004 0.00000 -0.00646 -0.00674 3.04396 D37 1.00620 0.00010 0.00000 0.00108 0.00030 1.00650 D38 -3.09971 -0.00012 0.00000 -0.00795 -0.00750 -3.10721 D39 0.93604 -0.00001 0.00000 -0.00661 -0.00679 0.92925 D40 -1.10846 0.00005 0.00000 0.00092 0.00025 -1.10821 D41 1.13734 -0.00014 0.00000 -0.00775 -0.00747 1.12987 D42 -1.11010 -0.00003 0.00000 -0.00642 -0.00675 -1.11686 D43 3.12859 0.00003 0.00000 0.00112 0.00028 3.12887 D44 2.75532 0.00000 0.00000 -0.01535 -0.01535 2.73997 D45 -1.52678 -0.00001 0.00000 -0.01633 -0.01634 -1.54311 D46 0.58303 -0.00009 0.00000 -0.01883 -0.01887 0.56416 D47 0.96482 -0.00016 0.00000 0.00590 0.00586 0.97068 D48 2.96591 -0.00017 0.00000 0.00492 0.00488 2.97079 D49 -1.20747 -0.00025 0.00000 0.00242 0.00234 -1.20513 D50 -0.83844 0.00019 0.00000 0.01707 0.01708 -0.82136 D51 1.16265 0.00018 0.00000 0.01609 0.01609 1.17874 D52 -3.01073 0.00010 0.00000 0.01359 0.01356 -2.99717 D53 -0.01426 -0.00004 0.00000 0.00961 0.00961 -0.00465 D54 1.80500 -0.00013 0.00000 -0.03266 -0.03299 1.77201 D55 -1.93795 0.00029 0.00000 0.01564 0.01513 -1.92282 D56 -1.73650 -0.00046 0.00000 -0.03471 -0.03451 -1.77101 D57 0.08276 -0.00055 0.00000 -0.07697 -0.07711 0.00565 D58 2.62299 -0.00013 0.00000 -0.02868 -0.02898 2.59400 D59 1.87906 0.00048 0.00000 0.03976 0.03998 1.91905 D60 -2.58486 0.00039 0.00000 -0.00250 -0.00262 -2.58748 D61 -0.04463 0.00081 0.00000 0.04580 0.04551 0.00088 D62 2.26364 -0.00144 0.00000 -0.10820 -0.10894 2.15470 D63 0.32000 -0.00160 0.00000 -0.13858 -0.13927 0.18073 D64 -2.40593 -0.00064 0.00000 -0.07346 -0.07404 -2.47997 D65 -2.24524 0.00080 0.00000 0.08800 0.08833 -2.15691 D66 -0.25155 0.00050 0.00000 0.06954 0.06969 -0.18186 D67 2.35684 0.00084 0.00000 0.11716 0.11664 2.47348 D68 -0.03621 0.00009 0.00000 0.01828 0.01827 -0.01794 D69 2.13281 0.00005 0.00000 0.01568 0.01569 2.14850 D70 -2.13488 0.00011 0.00000 0.01816 0.01818 -2.11670 D71 -2.20072 -0.00006 0.00000 0.01380 0.01378 -2.18694 D72 -0.03170 -0.00010 0.00000 0.01121 0.01120 -0.02050 D73 1.98379 -0.00004 0.00000 0.01368 0.01369 1.99748 D74 2.06070 -0.00001 0.00000 0.01655 0.01652 2.07722 D75 -2.05347 -0.00005 0.00000 0.01395 0.01394 -2.03953 D76 -0.03798 0.00001 0.00000 0.01643 0.01643 -0.02155 D77 -0.47376 0.00135 0.00000 0.18159 0.18201 -0.29175 D78 -2.54382 0.00069 0.00000 0.17460 0.17528 -2.36855 D79 1.61516 0.00035 0.00000 0.17474 0.17410 1.78926 D80 0.44793 -0.00071 0.00000 -0.15554 -0.15579 0.29214 D81 2.50934 0.00033 0.00000 -0.13753 -0.13832 2.37102 D82 -1.64093 0.00055 0.00000 -0.14745 -0.14672 -1.78766 Item Value Threshold Converged? Maximum Force 0.003590 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.303962 0.001800 NO RMS Displacement 0.046942 0.001200 NO Predicted change in Energy=-8.528709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664194 0.493029 0.078352 2 6 0 -1.339096 -0.167798 -1.091978 3 6 0 -1.350930 2.565519 -1.094613 4 6 0 -1.670764 1.904729 0.077202 5 1 0 -2.127613 -0.048182 0.899382 6 1 0 -2.140765 2.442683 0.896626 7 6 0 -3.171893 0.506079 -2.323421 8 6 0 -3.169687 1.889716 -2.325479 9 1 0 -1.491241 3.644022 -1.147858 10 1 0 -1.472941 -1.247193 -1.144362 11 6 0 -0.336478 1.980850 -2.055403 12 1 0 -0.496799 2.379531 -3.066046 13 1 0 0.658583 2.337967 -1.756095 14 6 0 -0.339560 0.423399 -2.064248 15 1 0 -0.522159 0.036254 -3.075799 16 1 0 0.660102 0.058818 -1.790571 17 1 0 -2.841244 2.541563 -3.123511 18 1 0 -2.841983 -0.152005 -3.115380 19 8 0 -4.240584 0.056960 -1.549089 20 8 0 -4.235340 2.346051 -1.552223 21 6 0 -5.034220 1.202737 -1.277599 22 1 0 -5.329445 1.206669 -0.224430 23 1 0 -5.923801 1.202403 -1.931587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382771 0.000000 3 C 2.401915 2.733344 0.000000 4 C 1.411716 2.402573 1.382782 0.000000 5 H 1.087087 2.145131 3.377971 2.167615 0.000000 6 H 2.167450 3.378140 2.145683 1.087083 2.490902 7 C 2.835814 2.308616 3.011175 3.157943 3.432811 8 C 3.161590 3.017607 2.297742 2.831938 3.903986 9 H 3.385596 3.815264 1.088894 2.134980 4.269489 10 H 2.135411 1.088923 3.814989 3.386144 2.458274 11 C 2.920505 2.559320 1.514618 2.516768 4.006981 12 H 3.848239 3.330960 2.156544 3.388752 4.927268 13 H 3.487734 3.272710 2.127788 2.995753 4.528594 14 C 2.519968 1.514560 2.559637 2.924424 3.493226 15 H 3.385492 2.155126 3.318003 3.840821 4.287969 16 H 3.013929 2.129831 3.288185 3.511254 3.875391 17 H 3.979178 3.704620 2.517546 3.467008 4.837326 18 H 3.464561 2.520530 3.700227 3.974228 4.079145 19 O 3.078393 2.945861 3.853507 3.558517 3.235848 20 O 3.564162 3.862576 2.928719 3.070316 4.023088 21 C 3.701265 3.945474 3.931576 3.693388 3.840887 22 H 3.746334 4.308675 4.293282 3.736872 3.617918 23 H 4.763121 4.858180 4.844560 4.755714 4.897897 6 7 8 9 10 6 H 0.000000 7 C 3.896456 0.000000 8 C 3.427304 1.383641 0.000000 9 H 2.458660 3.748764 2.698437 0.000000 10 H 4.269286 2.711196 3.756885 4.891250 0.000000 11 C 3.490446 3.207236 2.847511 2.218841 3.541442 12 H 4.290615 3.349246 2.816503 2.503457 4.218869 13 H 3.858010 4.283716 3.896252 2.587947 4.215565 14 C 4.011062 2.845368 3.198117 3.540982 2.218473 15 H 4.918429 2.794262 3.317786 4.203815 2.506327 16 H 4.555073 3.894632 4.278505 4.230253 2.583240 17 H 4.081904 2.211938 1.081496 2.634602 4.488202 18 H 4.829110 1.081255 2.213585 4.483912 2.637921 19 O 4.010291 1.394057 2.260220 4.537277 3.086173 20 O 3.223886 2.260789 1.393479 3.062404 4.550671 21 C 3.825808 2.246629 2.246437 4.304580 4.324652 22 H 3.598913 3.090569 3.089581 4.639528 4.662653 23 H 4.883487 2.865554 2.865780 5.120872 5.141050 11 12 13 14 15 11 C 0.000000 12 H 1.098203 0.000000 13 H 1.098756 1.747171 0.000000 14 C 1.557480 2.203356 2.181014 0.000000 15 H 2.203891 2.343434 2.904075 1.098389 0.000000 16 H 2.181173 2.889804 2.279410 1.098700 1.746442 17 H 2.780126 2.350739 3.762986 3.444863 3.414235 18 H 3.456903 3.451231 4.505727 2.774544 2.327787 19 O 4.381751 4.659551 5.408112 3.951917 4.019696 20 O 3.948124 4.033543 4.898174 4.374456 4.630784 21 C 4.824855 5.017129 5.824579 4.823487 4.995288 22 H 5.374154 5.727552 6.283495 5.375629 5.710532 23 H 5.642649 5.667891 6.681922 5.639876 5.643303 16 17 18 19 20 16 H 0.000000 17 H 4.494460 0.000000 18 H 3.750223 2.693580 0.000000 19 O 4.906632 3.257331 2.110217 0.000000 20 O 5.408660 2.109662 3.259630 2.289099 0.000000 21 C 5.830695 3.163700 3.165228 1.419989 1.421547 22 H 6.296430 4.046944 4.048586 2.064502 2.063562 23 H 6.683970 3.565977 3.568387 2.071609 2.074307 21 22 23 21 C 0.000000 22 H 1.093772 0.000000 23 H 1.104108 1.807668 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 0.820849 -0.708187 1.466765 2 6 0 1.111928 -1.367267 0.286535 3 6 0 1.097352 1.366038 0.287641 4 6 0 0.812869 0.703506 1.467560 5 1 0 0.382380 -1.250861 2.300435 6 1 0 0.366720 1.239991 2.301157 7 6 0 -0.757055 -0.693756 -0.889473 8 6 0 -0.756261 0.689885 -0.889879 9 1 0 0.954479 2.444462 0.239895 10 1 0 0.977650 -2.446733 0.236784 11 6 0 2.083591 0.783561 -0.703379 12 1 0 1.893138 1.183303 -1.708358 13 1 0 3.086699 1.141323 -0.433111 14 6 0 2.081771 -0.773881 -0.714061 15 1 0 1.869790 -1.159985 -1.720265 16 1 0 3.089426 -1.137780 -0.470443 17 1 0 -0.452138 1.343030 -1.696442 18 1 0 -0.450008 -1.350545 -1.691634 19 8 0 -1.801999 -1.144893 -0.084512 20 8 0 -1.799086 1.144204 -0.084959 21 6 0 -2.588401 -0.000251 0.211692 22 1 0 -2.852433 0.002107 1.273114 23 1 0 -3.496885 -0.000694 -0.415772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9520422 0.9974474 0.9261422 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 648.8545744378 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.011680 0.001144 0.004601 Ang= 1.44 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=164758057. 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) = -500.490574762 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 0.000080432 -0.000044066 -0.000310645 2 6 -0.000154016 0.000147985 0.000163403 3 6 0.000145889 0.000014607 0.000145385 4 6 -0.000132251 -0.000048471 0.000018391 5 1 0.000004054 0.000002676 0.000014784 6 1 -0.000001418 -0.000008298 -0.000004756 7 6 -0.001251412 0.000406380 0.000427771 8 6 -0.000234304 -0.000371988 0.000102370 9 1 -0.000032475 0.000007116 0.000005128 10 1 -0.000023674 0.000004287 0.000061946 11 6 0.000052453 0.000036299 0.000002217 12 1 -0.000048210 0.000022691 -0.000011014 13 1 0.000001365 0.000007496 -0.000070090 14 6 -0.000041457 -0.000070113 0.000017397 15 1 0.000042889 -0.000004584 -0.000014637 16 1 0.000005113 -0.000012881 0.000031901 17 1 0.000109732 -0.000011535 0.000076948 18 1 -0.000040003 0.000034118 -0.000006444 19 8 0.001429118 -0.000203715 0.000101485 20 8 0.000145456 -0.000526587 0.000049978 21 6 0.000235066 0.000617399 -0.000909008 22 1 0.000138904 -0.000156338 -0.000097606 23 1 -0.000431252 0.000157522 0.000205096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429118 RMS 0.000303863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001068548 RMS 0.000142685 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00035 0.00178 0.00326 0.00473 Eigenvalues --- 0.01344 0.01441 0.01498 0.01600 0.02302 Eigenvalues --- 0.02385 0.02529 0.02832 0.03218 0.03509 Eigenvalues --- 0.03610 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05474 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07938 0.08524 0.09191 0.09457 Eigenvalues --- 0.09534 0.10073 0.10656 0.10967 0.11803 Eigenvalues --- 0.11868 0.12642 0.14566 0.18600 0.18984 Eigenvalues --- 0.23129 0.25512 0.25757 0.25890 0.28655 Eigenvalues --- 0.29198 0.29885 0.30411 0.31512 0.31910 Eigenvalues --- 0.31971 0.32736 0.33957 0.35264 0.35274 Eigenvalues --- 0.35972 0.36064 0.37258 0.38791 0.39082 Eigenvalues --- 0.41533 0.41595 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56537 0.55838 -0.17494 0.17396 0.15760 D64 R12 D33 D3 D46 1 -0.15538 -0.12388 0.11839 -0.11687 -0.11278 RFO step: Lambda0=7.673216493D-07 Lambda=-2.63194325D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00763503 RMS(Int)= 0.00004324 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00001400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 -0.00027 0.00000 0.00052 0.00052 2.61358 R2 2.66776 -0.00007 0.00000 -0.00056 -0.00056 2.66720 R3 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R4 4.36265 -0.00003 0.00000 -0.02100 -0.02101 4.34164 R5 2.05777 0.00000 0.00000 0.00004 0.00004 2.05780 R6 2.86210 -0.00002 0.00000 0.00058 0.00058 2.86269 R7 2.61308 -0.00002 0.00000 -0.00053 -0.00053 2.61255 R8 4.34210 0.00003 0.00000 0.01404 0.01404 4.35614 R9 2.05771 0.00001 0.00000 0.00003 0.00003 2.05774 R10 2.86221 -0.00001 0.00000 -0.00033 -0.00033 2.86188 R11 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R12 2.61470 -0.00039 0.00000 -0.00053 -0.00054 2.61416 R13 2.04328 -0.00003 0.00000 0.00048 0.00048 2.04375 R14 2.63439 -0.00107 0.00000 -0.00176 -0.00176 2.63263 R15 2.04373 -0.00003 0.00000 -0.00042 -0.00042 2.04331 R16 2.63329 -0.00049 0.00000 -0.00265 -0.00265 2.63064 R17 2.07530 0.00002 0.00000 0.00031 0.00031 2.07561 R18 2.07635 -0.00001 0.00000 0.00002 0.00002 2.07637 R19 2.94321 0.00001 0.00000 0.00033 0.00033 2.94354 R20 2.07566 0.00001 0.00000 -0.00017 -0.00017 2.07549 R21 2.07624 0.00002 0.00000 -0.00003 -0.00003 2.07621 R22 2.68339 0.00023 0.00000 0.00147 0.00147 2.68487 R23 2.68634 -0.00054 0.00000 -0.00227 -0.00227 2.68407 R24 2.06693 -0.00013 0.00000 -0.00041 -0.00041 2.06651 R25 2.08646 0.00023 0.00000 0.00086 0.00086 2.08732 A1 2.06951 0.00005 0.00000 -0.00109 -0.00110 2.06841 A2 2.09615 -0.00002 0.00000 0.00079 0.00079 2.09694 A3 2.09034 -0.00003 0.00000 0.00004 0.00004 2.09038 A4 1.69644 -0.00004 0.00000 0.00398 0.00400 1.70044 A5 2.07777 -0.00002 0.00000 -0.00107 -0.00108 2.07669 A6 2.10823 0.00004 0.00000 -0.00329 -0.00335 2.10489 A7 1.73767 0.00000 0.00000 -0.00079 -0.00080 1.73688 A8 1.63842 0.00005 0.00000 0.00720 0.00720 1.64562 A9 2.02324 -0.00002 0.00000 0.00010 0.00010 2.02334 A10 1.70149 -0.00009 0.00000 -0.00424 -0.00422 1.69727 A11 2.07710 -0.00001 0.00000 0.00025 0.00024 2.07734 A12 2.10368 0.00005 0.00000 0.00340 0.00335 2.10703 A13 1.73465 0.00003 0.00000 0.00058 0.00058 1.73522 A14 1.64768 0.00002 0.00000 -0.00569 -0.00569 1.64199 A15 2.02375 -0.00002 0.00000 0.00032 0.00032 2.02407 A16 2.06858 -0.00005 0.00000 0.00087 0.00087 2.06944 A17 2.09007 0.00001 0.00000 0.00009 0.00009 2.09017 A18 2.09706 0.00003 0.00000 -0.00051 -0.00051 2.09655 A19 1.86651 -0.00002 0.00000 0.00378 0.00377 1.87028 A20 1.54160 0.00005 0.00000 0.00678 0.00680 1.54840 A21 1.79085 -0.00029 0.00000 -0.00419 -0.00418 1.78667 A22 2.22314 -0.00005 0.00000 -0.00424 -0.00427 2.21887 A23 1.90098 0.00026 0.00000 0.00031 0.00031 1.90129 A24 2.03159 -0.00010 0.00000 0.00000 0.00000 2.03160 A25 1.86981 0.00007 0.00000 -0.00339 -0.00340 1.86641 A26 1.54842 -0.00002 0.00000 -0.00618 -0.00616 1.54226 A27 1.78416 -0.00014 0.00000 0.00087 0.00088 1.78504 A28 2.21969 0.00003 0.00000 0.00321 0.00318 2.22287 A29 1.90227 -0.00001 0.00000 -0.00013 -0.00013 1.90213 A30 2.03123 0.00002 0.00000 0.00199 0.00198 2.03321 A31 1.92395 0.00001 0.00000 -0.00125 -0.00123 1.92272 A32 1.88420 0.00003 0.00000 0.00221 0.00223 1.88643 A33 1.96957 -0.00007 0.00000 -0.00037 -0.00044 1.96913 A34 1.83890 -0.00002 0.00000 -0.00094 -0.00095 1.83794 A35 1.93640 0.00003 0.00000 0.00040 0.00042 1.93682 A36 1.90536 0.00003 0.00000 -0.00001 0.00001 1.90537 A37 1.96925 0.00000 0.00000 0.00001 -0.00006 1.96919 A38 1.92187 0.00000 0.00000 0.00100 0.00102 1.92289 A39 1.88708 0.00000 0.00000 -0.00160 -0.00158 1.88549 A40 1.93694 0.00000 0.00000 -0.00037 -0.00035 1.93659 A41 1.90563 0.00001 0.00000 0.00006 0.00009 1.90571 A42 1.83765 0.00000 0.00000 0.00091 0.00090 1.83855 A43 1.84908 -0.00021 0.00000 -0.00183 -0.00184 1.84724 A44 1.84792 -0.00009 0.00000 -0.00052 -0.00053 1.84739 A45 1.87332 -0.00003 0.00000 -0.00054 -0.00055 1.87277 A46 1.91543 -0.00030 0.00000 -0.00330 -0.00330 1.91213 A47 1.91433 0.00039 0.00000 0.00398 0.00398 1.91831 A48 1.91220 -0.00006 0.00000 -0.00035 -0.00035 1.91185 A49 1.91623 0.00015 0.00000 0.00202 0.00202 1.91824 A50 1.93143 -0.00016 0.00000 -0.00176 -0.00176 1.92967 D1 -1.14993 -0.00003 0.00000 -0.00204 -0.00204 -1.15197 D2 -2.98547 0.00000 0.00000 -0.00323 -0.00323 -2.98870 D3 0.57605 0.00001 0.00000 0.00824 0.00823 0.58427 D4 1.74280 -0.00003 0.00000 -0.00325 -0.00324 1.73955 D5 -0.09274 0.00000 0.00000 -0.00444 -0.00444 -0.09718 D6 -2.81441 0.00001 0.00000 0.00703 0.00702 -2.80739 D7 -0.00062 -0.00002 0.00000 -0.00182 -0.00182 -0.00243 D8 2.89176 -0.00002 0.00000 0.00012 0.00012 2.89188 D9 -2.89419 -0.00002 0.00000 -0.00072 -0.00073 -2.89492 D10 -0.00182 -0.00002 0.00000 0.00121 0.00121 -0.00060 D11 0.99999 0.00005 0.00000 -0.00411 -0.00411 0.99587 D12 -3.03603 0.00001 0.00000 -0.00535 -0.00533 -3.04136 D13 -0.99924 -0.00010 0.00000 -0.00408 -0.00408 -1.00331 D14 3.11479 0.00002 0.00000 -0.00434 -0.00435 3.11044 D15 -0.92123 -0.00002 0.00000 -0.00558 -0.00557 -0.92680 D16 1.11556 -0.00013 0.00000 -0.00431 -0.00431 1.11125 D17 -1.12439 0.00001 0.00000 -0.00275 -0.00275 -1.12715 D18 1.12278 -0.00003 0.00000 -0.00399 -0.00397 1.11880 D19 -3.12362 -0.00014 0.00000 -0.00272 -0.00272 -3.12633 D20 -0.53559 -0.00001 0.00000 -0.01976 -0.01976 -0.55534 D21 -2.71028 0.00000 0.00000 -0.02005 -0.02004 -2.73032 D22 1.57379 0.00000 0.00000 -0.02077 -0.02077 1.55302 D23 1.22289 -0.00001 0.00000 -0.01121 -0.01122 1.21167 D24 -0.95181 -0.00001 0.00000 -0.01150 -0.01150 -0.96331 D25 -2.95092 -0.00001 0.00000 -0.01222 -0.01223 -2.96316 D26 3.01347 0.00000 0.00000 -0.00839 -0.00839 3.00508 D27 0.83877 0.00001 0.00000 -0.00868 -0.00867 0.83010 D28 -1.16034 0.00001 0.00000 -0.00940 -0.00940 -1.16974 D29 1.15456 -0.00001 0.00000 -0.00223 -0.00223 1.15233 D30 -1.73678 -0.00001 0.00000 -0.00426 -0.00427 -1.74105 D31 2.98943 -0.00003 0.00000 -0.00406 -0.00406 2.98538 D32 0.09809 -0.00003 0.00000 -0.00610 -0.00609 0.09199 D33 -0.58449 0.00002 0.00000 0.00635 0.00637 -0.57813 D34 2.80735 0.00002 0.00000 0.00432 0.00433 2.81167 D35 -0.99250 0.00002 0.00000 -0.00436 -0.00436 -0.99686 D36 3.04396 -0.00002 0.00000 -0.00472 -0.00473 3.03923 D37 1.00650 -0.00003 0.00000 -0.00541 -0.00541 1.00109 D38 -3.10721 0.00004 0.00000 -0.00361 -0.00361 -3.11082 D39 0.92925 0.00000 0.00000 -0.00397 -0.00398 0.92527 D40 -1.10821 0.00000 0.00000 -0.00466 -0.00466 -1.11287 D41 1.12987 0.00006 0.00000 -0.00276 -0.00276 1.12711 D42 -1.11686 0.00002 0.00000 -0.00312 -0.00313 -1.11999 D43 3.12887 0.00001 0.00000 -0.00380 -0.00381 3.12506 D44 2.73997 -0.00005 0.00000 -0.01880 -0.01881 2.72116 D45 -1.54311 -0.00005 0.00000 -0.01936 -0.01936 -1.56247 D46 0.56416 -0.00004 0.00000 -0.01810 -0.01810 0.54606 D47 0.97068 0.00004 0.00000 -0.01096 -0.01096 0.95972 D48 2.97079 0.00004 0.00000 -0.01152 -0.01151 2.95927 D49 -1.20513 0.00005 0.00000 -0.01026 -0.01025 -1.21538 D50 -0.82136 0.00000 0.00000 -0.00874 -0.00874 -0.83010 D51 1.17874 0.00000 0.00000 -0.00929 -0.00929 1.16946 D52 -2.99717 0.00001 0.00000 -0.00803 -0.00803 -3.00520 D53 -0.00465 -0.00002 0.00000 0.00522 0.00522 0.00057 D54 1.77201 0.00002 0.00000 -0.00439 -0.00441 1.76760 D55 -1.92282 0.00011 0.00000 0.00590 0.00590 -1.91693 D56 -1.77101 -0.00005 0.00000 -0.00509 -0.00506 -1.77607 D57 0.00565 0.00000 0.00000 -0.01470 -0.01469 -0.00904 D58 2.59400 0.00008 0.00000 -0.00441 -0.00439 2.58961 D59 1.91905 -0.00025 0.00000 0.00235 0.00236 1.92141 D60 -2.58748 -0.00021 0.00000 -0.00725 -0.00727 -2.59474 D61 0.00088 -0.00012 0.00000 0.00303 0.00303 0.00391 D62 2.15470 0.00015 0.00000 0.00458 0.00457 2.15927 D63 0.18073 0.00021 0.00000 0.00216 0.00216 0.18289 D64 -2.47997 0.00003 0.00000 0.01020 0.01022 -2.46975 D65 -2.15691 -0.00009 0.00000 -0.00381 -0.00380 -2.16071 D66 -0.18186 -0.00008 0.00000 -0.00727 -0.00727 -0.18912 D67 2.47348 0.00000 0.00000 0.00230 0.00230 2.47578 D68 -0.01794 0.00002 0.00000 0.02308 0.02308 0.00514 D69 2.14850 0.00001 0.00000 0.02412 0.02411 2.17261 D70 -2.11670 0.00001 0.00000 0.02505 0.02506 -2.09165 D71 -2.18694 0.00004 0.00000 0.02469 0.02470 -2.16224 D72 -0.02050 0.00004 0.00000 0.02574 0.02574 0.00523 D73 1.99748 0.00003 0.00000 0.02667 0.02668 2.02416 D74 2.07722 0.00003 0.00000 0.02562 0.02561 2.10283 D75 -2.03953 0.00003 0.00000 0.02666 0.02665 -2.01288 D76 -0.02155 0.00002 0.00000 0.02759 0.02759 0.00604 D77 -0.29175 -0.00026 0.00000 -0.00662 -0.00661 -0.29837 D78 -2.36855 0.00000 0.00000 -0.00404 -0.00405 -2.37260 D79 1.78926 0.00013 0.00000 -0.00229 -0.00229 1.78698 D80 0.29214 0.00019 0.00000 0.00859 0.00859 0.30074 D81 2.37102 -0.00022 0.00000 0.00413 0.00413 2.37515 D82 -1.78766 -0.00035 0.00000 0.00301 0.00301 -1.78465 Item Value Threshold Converged? Maximum Force 0.001069 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.039239 0.001800 NO RMS Displacement 0.007637 0.001200 NO Predicted change in Energy=-1.293339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668274 0.493777 0.076887 2 6 0 -1.347770 -0.165654 -1.095822 3 6 0 -1.343979 2.567103 -1.091853 4 6 0 -1.667630 1.905199 0.077956 5 1 0 -2.134298 -0.046380 0.897110 6 1 0 -2.133729 2.444355 0.898841 7 6 0 -3.169305 0.508489 -2.323032 8 6 0 -3.171918 1.891841 -2.323307 9 1 0 -1.482513 3.645901 -1.144120 10 1 0 -1.484405 -1.244692 -1.148744 11 6 0 -0.338695 1.979867 -2.060404 12 1 0 -0.512893 2.372531 -3.071283 13 1 0 0.659439 2.341283 -1.776860 14 6 0 -0.337880 0.422212 -2.059856 15 1 0 -0.506378 0.028912 -3.071382 16 1 0 0.658704 0.061709 -1.770086 17 1 0 -2.841382 2.548463 -3.116241 18 1 0 -2.842421 -0.143910 -3.121269 19 8 0 -4.235067 0.054545 -1.549154 20 8 0 -4.235247 2.342838 -1.546255 21 6 0 -5.033131 1.198550 -1.279098 22 1 0 -5.330284 1.197440 -0.226693 23 1 0 -5.922999 1.199421 -1.933465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383048 0.000000 3 C 2.402041 2.732763 0.000000 4 C 1.411422 2.401769 1.382504 0.000000 5 H 1.087067 2.145841 3.377998 2.167361 0.000000 6 H 2.167259 3.377657 2.145142 1.087102 2.490736 7 C 2.830711 2.297499 3.014217 3.157620 3.427599 8 C 3.158553 3.011232 2.305172 2.833570 3.899287 9 H 3.385447 3.814242 1.088912 2.134896 4.269002 10 H 2.135008 1.088941 3.814805 3.385288 2.458421 11 C 2.923055 2.559670 1.514441 2.518774 4.009583 12 H 3.843904 3.322928 2.155622 3.386668 4.922218 13 H 3.502556 3.282900 2.129299 3.007617 4.544889 14 C 2.518082 1.514868 2.559262 2.921938 3.491467 15 H 3.387876 2.156069 3.326037 3.845424 4.290073 16 H 3.002136 2.128911 3.278375 3.496504 3.863480 17 H 3.974165 3.698567 2.518077 3.463290 4.831166 18 H 3.466045 2.517318 3.703167 3.976684 4.081461 19 O 3.070075 2.930952 3.857520 3.558671 3.226085 20 O 3.555696 3.851357 2.935338 3.069568 4.011532 21 C 3.695628 3.934023 3.939269 3.696964 3.832619 22 H 3.741340 4.298120 4.302918 3.742829 3.608927 23 H 4.758375 4.847453 4.852452 4.759422 4.890648 6 7 8 9 10 6 H 0.000000 7 C 3.898777 0.000000 8 C 3.430065 1.383354 0.000000 9 H 2.457943 3.752127 2.705790 0.000000 10 H 4.268876 2.700275 3.750352 4.890596 0.000000 11 C 3.492138 3.200981 2.846755 2.218910 3.541406 12 H 4.288841 3.330324 2.803738 2.505113 4.210024 13 H 3.869339 4.279803 3.896139 2.586570 4.224904 14 C 4.008494 2.844938 3.203277 3.541317 2.218832 15 H 4.923953 2.807348 3.336948 4.213049 2.505024 16 H 4.538487 3.893458 4.281250 4.221739 2.585665 17 H 4.078296 2.213189 1.081273 2.634418 4.483354 18 H 4.833492 1.081508 2.211242 4.485659 2.635676 19 O 4.014909 1.393126 2.259481 4.542955 3.068304 20 O 3.225707 2.259303 1.392077 3.072008 4.538229 21 C 3.834317 2.244957 2.243911 4.314468 4.310439 22 H 3.611037 3.088547 3.088126 4.652094 4.648116 23 H 4.891870 2.865655 2.863541 5.130911 5.127436 11 12 13 14 15 11 C 0.000000 12 H 1.098366 0.000000 13 H 1.098768 1.746674 0.000000 14 C 1.557655 2.203941 2.181184 0.000000 15 H 2.203728 2.343628 2.895164 1.098300 0.000000 16 H 2.181381 2.899251 2.279585 1.098686 1.746959 17 H 2.775164 2.335559 3.754013 3.450277 3.435461 18 H 3.450291 3.429530 4.499627 2.778456 2.342958 19 O 4.376066 4.641607 5.407144 3.947665 4.027525 20 O 3.947051 4.022750 4.900116 4.375164 4.645937 21 C 4.822719 5.002271 5.827431 4.822620 5.007178 22 H 5.375002 5.716624 6.291913 5.374529 5.720820 23 H 5.640005 5.651554 6.682579 5.640353 5.657272 16 17 18 19 20 16 H 0.000000 17 H 4.499632 0.000000 18 H 3.758438 2.692377 0.000000 19 O 4.898761 3.258488 2.109595 0.000000 20 O 5.404111 2.109502 3.256463 2.288295 0.000000 21 C 5.824987 3.162455 3.161488 1.420770 1.420347 22 H 6.288078 4.045909 4.045646 2.062671 2.062107 23 H 6.681310 3.565842 3.564460 2.075464 2.075052 21 22 23 21 C 0.000000 22 H 1.093552 0.000000 23 H 1.104564 1.806760 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 0.814117 -0.704152 1.467692 2 6 0 1.099967 -1.366064 0.287445 3 6 0 1.106449 1.366690 0.286188 4 6 0 0.816123 0.707267 1.466099 5 1 0 0.371486 -1.242331 2.302052 6 1 0 0.374455 1.248401 2.299103 7 6 0 -0.755642 -0.692369 -0.887864 8 6 0 -0.756957 0.690982 -0.890652 9 1 0 0.967481 2.445528 0.235927 10 1 0 0.960842 -2.445062 0.240515 11 6 0 2.082763 0.776668 -0.709913 12 1 0 1.879790 1.167640 -1.716069 13 1 0 3.089016 1.137610 -0.456014 14 6 0 2.082124 -0.780983 -0.706473 15 1 0 1.884088 -1.175980 -1.711969 16 1 0 3.086327 -1.141946 -0.444954 17 1 0 -0.448860 1.345811 -1.694037 18 1 0 -0.452583 -1.346564 -1.693993 19 8 0 -1.799017 -1.143822 -0.082657 20 8 0 -1.796956 1.144471 -0.084038 21 6 0 -2.587863 0.001474 0.208211 22 1 0 -2.854473 0.002601 1.268764 23 1 0 -3.496272 0.002026 -0.420164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532228 0.9986556 0.9271169 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 649.0981865676 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001333 0.000185 0.000876 Ang= 0.18 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=164758057. 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) = -500.490584418 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 -0.000057522 -0.000055435 -0.000096834 2 6 0.000128512 0.000051747 0.000132663 3 6 -0.000127477 0.000066168 -0.000103548 4 6 0.000065475 -0.000005802 0.000098150 5 1 -0.000037610 0.000003954 -0.000017997 6 1 0.000006980 0.000000664 -0.000001946 7 6 -0.000106430 -0.000053994 -0.000353142 8 6 0.000332748 -0.000041193 0.000083200 9 1 0.000064999 0.000010914 0.000042763 10 1 -0.000044578 0.000008461 -0.000027500 11 6 0.000087033 -0.000014439 -0.000007311 12 1 -0.000000286 -0.000008848 0.000013651 13 1 -0.000019377 0.000012589 0.000002871 14 6 -0.000119903 -0.000028764 -0.000004109 15 1 -0.000006131 -0.000001613 -0.000005599 16 1 0.000004351 -0.000001585 -0.000005704 17 1 -0.000059731 -0.000040811 -0.000075257 18 1 0.000074264 -0.000024477 0.000050589 19 8 0.000007793 0.000196419 0.000087565 20 8 -0.000173639 0.000172403 0.000050234 21 6 -0.000062328 -0.000221784 0.000142062 22 1 -0.000021551 -0.000006114 0.000027439 23 1 0.000064406 -0.000018460 -0.000032241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353142 RMS 0.000093192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263885 RMS 0.000038234 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00008 0.00235 0.00354 0.00478 Eigenvalues --- 0.01344 0.01442 0.01499 0.01600 0.02302 Eigenvalues --- 0.02387 0.02530 0.02833 0.03217 0.03522 Eigenvalues --- 0.03612 0.04080 0.04362 0.04651 0.05188 Eigenvalues --- 0.05190 0.05474 0.07201 0.07203 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09192 0.09457 Eigenvalues --- 0.09550 0.10093 0.10656 0.10971 0.11803 Eigenvalues --- 0.11868 0.12641 0.14567 0.18601 0.18983 Eigenvalues --- 0.23140 0.25513 0.25757 0.25892 0.28656 Eigenvalues --- 0.29184 0.29885 0.30411 0.31512 0.31911 Eigenvalues --- 0.31972 0.32739 0.33960 0.35264 0.35274 Eigenvalues --- 0.35972 0.36064 0.37271 0.38792 0.39086 Eigenvalues --- 0.41536 0.41597 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56634 0.55726 -0.17573 0.17340 0.15724 D64 R12 D33 D3 D54 1 -0.15486 -0.12384 0.11899 -0.11624 -0.11351 RFO step: Lambda0=2.097279850D-10 Lambda=-6.53376425D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01217575 RMS(Int)= 0.00008741 Iteration 2 RMS(Cart)= 0.00011095 RMS(Int)= 0.00002404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61358 -0.00007 0.00000 -0.00117 -0.00118 2.61240 R2 2.66720 0.00002 0.00000 0.00014 0.00012 2.66733 R3 2.05426 0.00000 0.00000 0.00011 0.00011 2.05436 R4 4.34164 -0.00005 0.00000 0.00885 0.00885 4.35049 R5 2.05780 0.00000 0.00000 -0.00017 -0.00017 2.05763 R6 2.86269 -0.00005 0.00000 -0.00056 -0.00055 2.86213 R7 2.61255 0.00006 0.00000 0.00111 0.00110 2.61365 R8 4.35614 0.00001 0.00000 -0.00963 -0.00963 4.34651 R9 2.05774 0.00000 0.00000 0.00016 0.00016 2.05790 R10 2.86188 0.00003 0.00000 0.00036 0.00037 2.86225 R11 2.05433 0.00000 0.00000 -0.00014 -0.00014 2.05418 R12 2.61416 -0.00002 0.00000 0.00011 0.00009 2.61425 R13 2.04375 0.00000 0.00000 -0.00036 -0.00036 2.04340 R14 2.63263 0.00002 0.00000 0.00028 0.00028 2.63290 R15 2.04331 0.00001 0.00000 0.00039 0.00039 2.04370 R16 2.63064 0.00026 0.00000 0.00218 0.00218 2.63282 R17 2.07561 -0.00002 0.00000 0.00024 0.00024 2.07585 R18 2.07637 -0.00001 0.00000 -0.00025 -0.00025 2.07612 R19 2.94354 0.00003 0.00000 -0.00001 0.00002 2.94356 R20 2.07549 0.00001 0.00000 -0.00033 -0.00033 2.07516 R21 2.07621 0.00000 0.00000 0.00024 0.00024 2.07646 R22 2.68487 -0.00011 0.00000 -0.00162 -0.00162 2.68325 R23 2.68407 0.00014 0.00000 0.00166 0.00167 2.68573 R24 2.06651 0.00003 0.00000 0.00015 0.00015 2.06667 R25 2.08732 -0.00003 0.00000 -0.00020 -0.00020 2.08712 A1 2.06841 0.00002 0.00000 0.00022 0.00019 2.06861 A2 2.09694 -0.00001 0.00000 0.00051 0.00052 2.09746 A3 2.09038 -0.00001 0.00000 -0.00008 -0.00007 2.09031 A4 1.70044 0.00000 0.00000 -0.00081 -0.00079 1.69965 A5 2.07669 -0.00001 0.00000 0.00121 0.00120 2.07790 A6 2.10489 0.00002 0.00000 -0.00201 -0.00204 2.10285 A7 1.73688 -0.00002 0.00000 -0.00376 -0.00375 1.73313 A8 1.64562 -0.00001 0.00000 0.00243 0.00240 1.64802 A9 2.02334 0.00000 0.00000 0.00166 0.00170 2.02504 A10 1.69727 -0.00001 0.00000 -0.00002 0.00000 1.69727 A11 2.07734 0.00000 0.00000 -0.00129 -0.00129 2.07605 A12 2.10703 -0.00002 0.00000 0.00230 0.00227 2.10929 A13 1.73522 0.00004 0.00000 0.00423 0.00425 1.73947 A14 1.64199 -0.00001 0.00000 -0.00239 -0.00243 1.63957 A15 2.02407 0.00001 0.00000 -0.00170 -0.00166 2.02240 A16 2.06944 -0.00002 0.00000 -0.00020 -0.00023 2.06922 A17 2.09017 0.00001 0.00000 -0.00005 -0.00004 2.09013 A18 2.09655 0.00000 0.00000 -0.00081 -0.00080 2.09575 A19 1.87028 0.00001 0.00000 -0.00266 -0.00271 1.86757 A20 1.54840 -0.00002 0.00000 -0.00147 -0.00144 1.54697 A21 1.78667 -0.00006 0.00000 -0.00625 -0.00622 1.78044 A22 2.21887 0.00003 0.00000 0.00359 0.00356 2.22243 A23 1.90129 -0.00002 0.00000 0.00085 0.00085 1.90214 A24 2.03160 0.00002 0.00000 0.00097 0.00094 2.03254 A25 1.86641 0.00000 0.00000 0.00271 0.00266 1.86907 A26 1.54226 0.00005 0.00000 0.00304 0.00307 1.54532 A27 1.78504 0.00001 0.00000 0.00410 0.00413 1.78917 A28 2.22287 -0.00005 0.00000 -0.00310 -0.00313 2.21973 A29 1.90213 -0.00002 0.00000 -0.00137 -0.00136 1.90078 A30 2.03321 0.00003 0.00000 -0.00066 -0.00069 2.03252 A31 1.92272 0.00000 0.00000 -0.00158 -0.00154 1.92118 A32 1.88643 0.00000 0.00000 0.00190 0.00193 1.88836 A33 1.96913 -0.00002 0.00000 -0.00058 -0.00070 1.96843 A34 1.83794 0.00000 0.00000 -0.00049 -0.00050 1.83744 A35 1.93682 0.00000 0.00000 0.00013 0.00015 1.93697 A36 1.90537 0.00002 0.00000 0.00072 0.00076 1.90612 A37 1.96919 0.00002 0.00000 0.00060 0.00048 1.96967 A38 1.92289 0.00000 0.00000 0.00147 0.00151 1.92440 A39 1.88549 -0.00001 0.00000 -0.00193 -0.00190 1.88359 A40 1.93659 0.00000 0.00000 -0.00021 -0.00018 1.93641 A41 1.90571 -0.00001 0.00000 -0.00049 -0.00045 1.90526 A42 1.83855 0.00000 0.00000 0.00048 0.00046 1.83901 A43 1.84724 0.00012 0.00000 0.00055 0.00054 1.84778 A44 1.84739 -0.00004 0.00000 0.00003 0.00002 1.84740 A45 1.87277 -0.00003 0.00000 -0.00025 -0.00025 1.87252 A46 1.91213 0.00004 0.00000 0.00115 0.00115 1.91328 A47 1.91831 -0.00006 0.00000 -0.00111 -0.00111 1.91720 A48 1.91185 0.00002 0.00000 0.00004 0.00003 1.91188 A49 1.91824 0.00000 0.00000 -0.00063 -0.00062 1.91762 A50 1.92967 0.00003 0.00000 0.00078 0.00078 1.93044 D1 -1.15197 -0.00003 0.00000 -0.00406 -0.00403 -1.15600 D2 -2.98870 0.00001 0.00000 0.00053 0.00052 -2.98818 D3 0.58427 -0.00004 0.00000 -0.00214 -0.00216 0.58211 D4 1.73955 -0.00002 0.00000 -0.00119 -0.00117 1.73839 D5 -0.09718 0.00001 0.00000 0.00340 0.00339 -0.09379 D6 -2.80739 -0.00003 0.00000 0.00073 0.00071 -2.80668 D7 -0.00243 0.00004 0.00000 0.01174 0.01174 0.00931 D8 2.89188 0.00002 0.00000 0.00688 0.00688 2.89876 D9 -2.89492 0.00003 0.00000 0.00880 0.00880 -2.88612 D10 -0.00060 0.00001 0.00000 0.00393 0.00393 0.00333 D11 0.99587 -0.00001 0.00000 -0.01272 -0.01269 0.98318 D12 -3.04136 0.00002 0.00000 -0.01001 -0.01002 -3.05138 D13 -1.00331 0.00004 0.00000 -0.00990 -0.00990 -1.01321 D14 3.11044 -0.00003 0.00000 -0.01262 -0.01259 3.09785 D15 -0.92680 0.00001 0.00000 -0.00992 -0.00992 -0.93672 D16 1.11125 0.00002 0.00000 -0.00981 -0.00980 1.10145 D17 -1.12715 -0.00003 0.00000 -0.01101 -0.01095 -1.13809 D18 1.11880 0.00000 0.00000 -0.00831 -0.00827 1.11053 D19 -3.12633 0.00002 0.00000 -0.00819 -0.00815 -3.13449 D20 -0.55534 0.00002 0.00000 -0.01864 -0.01864 -0.57398 D21 -2.73032 0.00001 0.00000 -0.01993 -0.01992 -2.75024 D22 1.55302 0.00002 0.00000 -0.02020 -0.02021 1.53281 D23 1.21167 0.00002 0.00000 -0.01848 -0.01850 1.19317 D24 -0.96331 0.00001 0.00000 -0.01977 -0.01977 -0.98308 D25 -2.96316 0.00001 0.00000 -0.02004 -0.02006 -2.98322 D26 3.00508 -0.00002 0.00000 -0.02116 -0.02117 2.98391 D27 0.83010 -0.00002 0.00000 -0.02245 -0.02244 0.80766 D28 -1.16974 -0.00002 0.00000 -0.02272 -0.02273 -1.19248 D29 1.15233 -0.00003 0.00000 -0.00360 -0.00363 1.14871 D30 -1.74105 -0.00001 0.00000 0.00116 0.00114 -1.73991 D31 2.98538 0.00001 0.00000 0.00100 0.00100 2.98638 D32 0.09199 0.00003 0.00000 0.00577 0.00577 0.09776 D33 -0.57813 -0.00001 0.00000 -0.00128 -0.00126 -0.57938 D34 2.81167 0.00001 0.00000 0.00349 0.00351 2.81519 D35 -0.99686 -0.00001 0.00000 -0.01301 -0.01303 -1.00989 D36 3.03923 0.00002 0.00000 -0.01139 -0.01139 3.02784 D37 1.00109 -0.00002 0.00000 -0.01173 -0.01173 0.98936 D38 -3.11082 -0.00001 0.00000 -0.01271 -0.01274 -3.12356 D39 0.92527 0.00002 0.00000 -0.01109 -0.01110 0.91417 D40 -1.11287 -0.00003 0.00000 -0.01143 -0.01144 -1.12431 D41 1.12711 -0.00003 0.00000 -0.01113 -0.01119 1.11592 D42 -1.11999 0.00000 0.00000 -0.00951 -0.00954 -1.12953 D43 3.12506 -0.00004 0.00000 -0.00985 -0.00988 3.11517 D44 2.72116 -0.00001 0.00000 -0.02089 -0.02091 2.70025 D45 -1.56247 -0.00001 0.00000 -0.02126 -0.02125 -1.58372 D46 0.54606 0.00000 0.00000 -0.01942 -0.01942 0.52664 D47 0.95972 0.00002 0.00000 -0.01982 -0.01982 0.93990 D48 2.95927 0.00002 0.00000 -0.02018 -0.02016 2.93911 D49 -1.21538 0.00002 0.00000 -0.01835 -0.01833 -1.23372 D50 -0.83010 -0.00003 0.00000 -0.02305 -0.02305 -0.85315 D51 1.16946 -0.00003 0.00000 -0.02341 -0.02340 1.14606 D52 -3.00520 -0.00002 0.00000 -0.02158 -0.02157 -3.02677 D53 0.00057 0.00003 0.00000 0.01499 0.01499 0.01556 D54 1.76760 0.00007 0.00000 0.01990 0.01987 1.78748 D55 -1.91693 0.00002 0.00000 0.00960 0.00959 -1.90734 D56 -1.77607 0.00002 0.00000 0.01749 0.01752 -1.75856 D57 -0.00904 0.00007 0.00000 0.02240 0.02240 0.01336 D58 2.58961 0.00002 0.00000 0.01210 0.01212 2.60173 D59 1.92141 -0.00005 0.00000 0.00692 0.00693 1.92834 D60 -2.59474 -0.00001 0.00000 0.01183 0.01181 -2.58293 D61 0.00391 -0.00006 0.00000 0.00153 0.00153 0.00544 D62 2.15927 0.00002 0.00000 -0.00633 -0.00636 2.15291 D63 0.18289 0.00004 0.00000 -0.00074 -0.00074 0.18215 D64 -2.46975 -0.00003 0.00000 -0.01098 -0.01097 -2.48073 D65 -2.16071 0.00007 0.00000 -0.00585 -0.00582 -2.16653 D66 -0.18912 0.00007 0.00000 -0.00141 -0.00142 -0.19054 D67 2.47578 0.00000 0.00000 -0.01128 -0.01129 2.46449 D68 0.00514 -0.00001 0.00000 0.02695 0.02695 0.03209 D69 2.17261 0.00000 0.00000 0.02918 0.02916 2.20177 D70 -2.09165 -0.00001 0.00000 0.02935 0.02935 -2.06230 D71 -2.16224 -0.00001 0.00000 0.02937 0.02938 -2.13285 D72 0.00523 0.00000 0.00000 0.03160 0.03160 0.03683 D73 2.02416 0.00000 0.00000 0.03177 0.03178 2.05595 D74 2.10283 -0.00002 0.00000 0.02946 0.02946 2.13229 D75 -2.01288 -0.00001 0.00000 0.03169 0.03167 -1.98121 D76 0.00604 -0.00001 0.00000 0.03186 0.03186 0.03790 D77 -0.29837 0.00000 0.00000 -0.00007 -0.00008 -0.29845 D78 -2.37260 -0.00004 0.00000 -0.00061 -0.00061 -2.37320 D79 1.78698 -0.00006 0.00000 -0.00160 -0.00160 1.78537 D80 0.30074 -0.00006 0.00000 0.00099 0.00099 0.30173 D81 2.37515 -0.00001 0.00000 0.00224 0.00224 2.37739 D82 -1.78465 0.00003 0.00000 0.00283 0.00283 -1.78182 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.054538 0.001800 NO RMS Displacement 0.012175 0.001200 NO Predicted change in Energy=-3.338040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.674380 0.494403 0.075744 2 6 0 -1.351408 -0.166375 -1.094792 3 6 0 -1.340319 2.566390 -1.093426 4 6 0 -1.663047 1.905843 0.078091 5 1 0 -2.147468 -0.042886 0.893878 6 1 0 -2.124748 2.447693 0.899590 7 6 0 -3.168729 0.517463 -2.331624 8 6 0 -3.171532 1.900771 -2.315704 9 1 0 -1.470473 3.646460 -1.142588 10 1 0 -1.495928 -1.244139 -1.150776 11 6 0 -0.343671 1.975618 -2.069029 12 1 0 -0.536231 2.355928 -3.081435 13 1 0 0.656014 2.347303 -1.805445 14 6 0 -0.332646 0.418097 -2.051066 15 1 0 -0.482381 0.012749 -3.060598 16 1 0 0.661742 0.067978 -1.741225 17 1 0 -2.849925 2.564157 -3.106962 18 1 0 -2.834562 -0.128499 -3.131822 19 8 0 -4.233946 0.053175 -1.562884 20 8 0 -4.234821 2.341048 -1.530430 21 6 0 -5.032331 1.192173 -1.277537 22 1 0 -5.329912 1.177813 -0.225267 23 1 0 -5.921350 1.200641 -1.932823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382422 0.000000 3 C 2.402433 2.732787 0.000000 4 C 1.411488 2.401429 1.383086 0.000000 5 H 1.087123 2.145640 3.377749 2.167422 0.000000 6 H 2.167233 3.377716 2.145118 1.087028 2.490690 7 C 2.833554 2.302182 3.012361 3.162500 3.429406 8 C 3.152516 3.012734 2.300077 2.829453 3.889463 9 H 3.385465 3.814992 1.088994 2.134687 4.268113 10 H 2.135117 1.088851 3.814136 3.385326 2.459293 11 C 2.926573 2.559844 1.514635 2.521060 4.013335 12 H 3.837764 3.312593 2.154770 3.384508 4.914622 13 H 3.521767 3.294441 2.130801 3.020039 4.567150 14 C 2.515828 1.514577 2.558837 2.918333 3.489811 15 H 3.389615 2.156777 3.335702 3.850864 4.291094 16 H 2.990097 2.127338 3.266489 3.477399 3.853274 17 H 3.974343 3.708124 2.516594 3.462170 4.826680 18 H 3.467349 2.520054 3.694624 3.976749 4.084812 19 O 3.071020 2.928539 3.861310 3.568571 3.224640 20 O 3.541998 3.845910 2.935966 3.064435 3.989669 21 C 3.687017 3.927881 3.943770 3.701233 3.816131 22 H 3.731029 4.288521 4.312621 3.750727 3.587555 23 H 4.750775 4.843077 4.853421 4.761746 4.876349 6 7 8 9 10 6 H 0.000000 7 C 3.905948 0.000000 8 C 3.425346 1.383403 0.000000 9 H 2.456748 3.753465 2.705038 0.000000 10 H 4.269548 2.701094 3.749022 4.890672 0.000000 11 C 3.493964 3.190004 2.839585 2.218037 3.540864 12 H 4.287233 3.297305 2.781784 2.509464 4.196302 13 H 3.880712 4.272451 3.887141 2.578591 4.237677 14 C 4.004655 2.851659 3.213663 3.541512 2.219634 15 H 4.930458 2.828889 3.369129 4.225984 2.500894 16 H 4.516799 3.901681 4.287557 4.208353 2.593419 17 H 4.073317 2.211728 1.081481 2.633066 4.490333 18 H 4.836619 1.081319 2.213038 4.479744 2.638397 19 O 4.030659 1.393273 2.260325 4.552485 3.057712 20 O 3.220059 2.259187 1.393228 3.081581 4.527609 21 C 3.843209 2.244848 2.245545 4.327652 4.296258 22 H 3.626428 3.089258 3.090502 4.672362 4.628375 23 H 4.898151 2.864034 2.863263 5.139728 5.115946 11 12 13 14 15 11 C 0.000000 12 H 1.098490 0.000000 13 H 1.098634 1.746331 0.000000 14 C 1.557664 2.204154 2.181654 0.000000 15 H 2.203476 2.343890 2.884700 1.098127 0.000000 16 H 2.181146 2.909641 2.280237 1.098813 1.747229 17 H 2.775786 2.323186 3.746009 3.472346 3.480962 18 H 3.429486 3.384855 4.480289 2.779638 2.357495 19 O 4.368776 4.613216 5.406807 3.948624 4.039682 20 O 3.945209 4.010662 4.898565 4.381299 4.673671 21 C 4.819105 4.982298 5.828403 4.825410 5.027166 22 H 5.375737 5.703072 6.300475 5.374327 5.735420 23 H 5.632906 5.626145 6.677782 5.644463 5.680260 16 17 18 19 20 16 H 0.000000 17 H 4.519729 0.000000 18 H 3.767825 2.692814 0.000000 19 O 4.898958 3.256489 2.110177 0.000000 20 O 5.402556 2.110254 3.259424 2.288103 0.000000 21 C 5.822481 3.161018 3.164291 1.419915 1.421228 22 H 6.279314 4.046783 4.047380 2.062807 2.062956 23 H 6.682569 3.559695 3.568259 2.073852 2.075289 21 22 23 21 C 0.000000 22 H 1.093634 0.000000 23 H 1.104456 1.807226 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 0.806833 -0.694382 1.471446 2 6 0 1.095739 -1.365083 0.297656 3 6 0 1.110024 1.367585 0.276434 4 6 0 0.819860 0.717014 1.461968 5 1 0 0.356498 -1.224358 2.307006 6 1 0 0.382252 1.266152 2.291773 7 6 0 -0.755111 -0.688784 -0.892731 8 6 0 -0.755861 0.694611 -0.888013 9 1 0 0.979778 2.447399 0.222177 10 1 0 0.948443 -2.443065 0.254575 11 6 0 2.077939 0.767533 -0.722163 12 1 0 1.857207 1.139882 -1.731774 13 1 0 3.085122 1.139958 -0.490042 14 6 0 2.087668 -0.789805 -0.691826 15 1 0 1.908916 -1.203123 -1.693374 16 1 0 3.090031 -1.138777 -0.407436 17 1 0 -0.456038 1.351107 -1.693445 18 1 0 -0.444501 -1.341681 -1.696782 19 8 0 -1.798651 -1.145339 -0.090365 20 8 0 -1.795959 1.142720 -0.076547 21 6 0 -2.587311 -0.002957 0.208191 22 1 0 -2.854969 -0.008365 1.268551 23 1 0 -3.494532 0.001426 -0.421694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533346 0.9990501 0.9274695 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 649.1320284099 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002300 0.000232 0.000240 Ang= 0.27 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=164758057. 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) = -500.490574980 A.U. after 10 cycles NFock= 10 Conv=0.65D-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 -0.000050799 0.000078429 0.000182349 2 6 -0.000029598 -0.000032126 -0.000203695 3 6 0.000051620 -0.000004638 0.000223501 4 6 -0.000005565 0.000032491 -0.000216239 5 1 0.000007875 0.000020766 -0.000007710 6 1 0.000030852 0.000020812 0.000031651 7 6 -0.000078037 0.000037579 0.000376042 8 6 -0.000445904 0.000002338 -0.000035103 9 1 -0.000086104 -0.000016495 -0.000048447 10 1 0.000068995 -0.000018963 0.000047524 11 6 -0.000062161 -0.000066296 -0.000017737 12 1 0.000065160 0.000005012 -0.000006544 13 1 0.000011343 -0.000030537 0.000077552 14 6 0.000097805 0.000001108 0.000018251 15 1 -0.000067159 0.000010337 -0.000016307 16 1 0.000007878 -0.000002700 -0.000075753 17 1 0.000133257 0.000049738 0.000099243 18 1 -0.000153633 0.000049599 -0.000075011 19 8 0.000368959 -0.000309458 -0.000036674 20 8 0.000043940 -0.000324946 -0.000086568 21 6 0.000143850 0.000467596 -0.000251579 22 1 0.000036957 -0.000014203 -0.000037344 23 1 -0.000089533 0.000044556 0.000058596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467596 RMS 0.000138564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000338365 RMS 0.000060846 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00025 0.00294 0.00350 0.00471 Eigenvalues --- 0.01345 0.01443 0.01501 0.01601 0.02302 Eigenvalues --- 0.02389 0.02531 0.02834 0.03217 0.03521 Eigenvalues --- 0.03612 0.04080 0.04362 0.04654 0.05188 Eigenvalues --- 0.05190 0.05474 0.07200 0.07203 0.07503 Eigenvalues --- 0.07547 0.07944 0.08524 0.09191 0.09458 Eigenvalues --- 0.09566 0.10109 0.10657 0.10975 0.11802 Eigenvalues --- 0.11867 0.12642 0.14567 0.18599 0.18982 Eigenvalues --- 0.23166 0.25513 0.25768 0.25889 0.28655 Eigenvalues --- 0.29181 0.29885 0.30411 0.31511 0.31911 Eigenvalues --- 0.31975 0.32743 0.33963 0.35264 0.35274 Eigenvalues --- 0.35973 0.36065 0.37290 0.38792 0.39090 Eigenvalues --- 0.41547 0.41604 0.43844 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56708 0.55621 -0.17562 0.17385 0.15696 D64 R12 D33 D3 D46 1 -0.15402 -0.12384 0.11949 -0.11581 -0.11374 RFO step: Lambda0=2.087748184D-08 Lambda=-2.55341417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01909994 RMS(Int)= 0.00021469 Iteration 2 RMS(Cart)= 0.00026914 RMS(Int)= 0.00005929 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61240 0.00016 0.00000 -0.00018 -0.00016 2.61224 R2 2.66733 -0.00002 0.00000 0.00001 0.00004 2.66737 R3 2.05436 -0.00002 0.00000 0.00002 0.00002 2.05438 R4 4.35049 0.00001 0.00000 0.01419 0.01419 4.36468 R5 2.05763 0.00001 0.00000 0.00011 0.00011 2.05774 R6 2.86213 0.00001 0.00000 -0.00022 -0.00022 2.86191 R7 2.61365 -0.00016 0.00000 0.00016 0.00017 2.61383 R8 4.34651 0.00003 0.00000 -0.01197 -0.01197 4.33454 R9 2.05790 0.00000 0.00000 -0.00011 -0.00011 2.05779 R10 2.86225 0.00003 0.00000 0.00025 0.00025 2.86249 R11 2.05418 0.00002 0.00000 0.00002 0.00002 2.05420 R12 2.61425 0.00000 0.00000 0.00004 -0.00002 2.61423 R13 2.04340 -0.00002 0.00000 -0.00015 -0.00015 2.04324 R14 2.63290 -0.00026 0.00000 -0.00193 -0.00195 2.63096 R15 2.04370 0.00000 0.00000 0.00010 0.00010 2.04380 R16 2.63282 -0.00033 0.00000 0.00120 0.00118 2.63400 R17 2.07585 0.00000 0.00000 -0.00043 -0.00043 2.07542 R18 2.07612 0.00002 0.00000 0.00007 0.00007 2.07619 R19 2.94356 -0.00006 0.00000 -0.00001 -0.00002 2.94353 R20 2.07516 0.00002 0.00000 0.00046 0.00046 2.07562 R21 2.07646 -0.00001 0.00000 -0.00008 -0.00008 2.07637 R22 2.68325 0.00023 0.00000 0.00142 0.00145 2.68470 R23 2.68573 -0.00034 0.00000 -0.00139 -0.00136 2.68437 R24 2.06667 -0.00005 0.00000 0.00000 0.00000 2.06667 R25 2.08712 0.00004 0.00000 -0.00008 -0.00008 2.08704 A1 2.06861 -0.00005 0.00000 0.00134 0.00127 2.06987 A2 2.09746 0.00004 0.00000 -0.00135 -0.00131 2.09615 A3 2.09031 0.00001 0.00000 -0.00022 -0.00019 2.09012 A4 1.69965 -0.00003 0.00000 -0.00441 -0.00437 1.69528 A5 2.07790 0.00001 0.00000 -0.00036 -0.00035 2.07754 A6 2.10285 0.00000 0.00000 0.00534 0.00522 2.10806 A7 1.73313 0.00002 0.00000 0.00433 0.00435 1.73748 A8 1.64802 0.00004 0.00000 -0.00832 -0.00836 1.63965 A9 2.02504 -0.00002 0.00000 -0.00140 -0.00133 2.02371 A10 1.69727 0.00000 0.00000 0.00520 0.00524 1.70251 A11 2.07605 0.00000 0.00000 0.00058 0.00059 2.07664 A12 2.10929 0.00000 0.00000 -0.00525 -0.00537 2.10392 A13 1.73947 -0.00003 0.00000 -0.00477 -0.00475 1.73472 A14 1.63957 0.00000 0.00000 0.00798 0.00793 1.64750 A15 2.02240 0.00001 0.00000 0.00110 0.00117 2.02357 A16 2.06922 0.00004 0.00000 -0.00113 -0.00120 2.06801 A17 2.09013 -0.00001 0.00000 0.00019 0.00023 2.09036 A18 2.09575 -0.00002 0.00000 0.00141 0.00144 2.09719 A19 1.86757 0.00000 0.00000 -0.00291 -0.00304 1.86453 A20 1.54697 0.00004 0.00000 -0.00705 -0.00700 1.53997 A21 1.78044 -0.00002 0.00000 0.00720 0.00727 1.78772 A22 2.22243 -0.00004 0.00000 0.00128 0.00125 2.22367 A23 1.90214 0.00007 0.00000 0.00019 0.00020 1.90234 A24 2.03254 -0.00004 0.00000 0.00065 0.00067 2.03321 A25 1.86907 -0.00001 0.00000 0.00312 0.00300 1.87207 A26 1.54532 -0.00003 0.00000 0.00547 0.00552 1.55084 A27 1.78917 -0.00002 0.00000 -0.00487 -0.00480 1.78437 A28 2.21973 0.00003 0.00000 -0.00127 -0.00130 2.21844 A29 1.90078 0.00002 0.00000 0.00019 0.00019 1.90097 A30 2.03252 -0.00002 0.00000 -0.00146 -0.00145 2.03107 A31 1.92118 0.00000 0.00000 0.00192 0.00203 1.92321 A32 1.88836 -0.00002 0.00000 -0.00324 -0.00314 1.88522 A33 1.96843 0.00005 0.00000 0.00094 0.00060 1.96903 A34 1.83744 0.00001 0.00000 0.00140 0.00135 1.83879 A35 1.93697 -0.00003 0.00000 -0.00059 -0.00050 1.93647 A36 1.90612 -0.00002 0.00000 -0.00051 -0.00040 1.90572 A37 1.96967 -0.00004 0.00000 0.00000 -0.00034 1.96933 A38 1.92440 0.00000 0.00000 -0.00211 -0.00200 1.92240 A39 1.88359 0.00003 0.00000 0.00287 0.00296 1.88656 A40 1.93641 0.00002 0.00000 0.00045 0.00053 1.93695 A41 1.90526 0.00000 0.00000 0.00014 0.00025 1.90551 A42 1.83901 -0.00001 0.00000 -0.00133 -0.00138 1.83763 A43 1.84778 -0.00020 0.00000 -0.00006 -0.00011 1.84768 A44 1.84740 0.00001 0.00000 0.00058 0.00053 1.84793 A45 1.87252 0.00007 0.00000 0.00040 0.00040 1.87292 A46 1.91328 -0.00008 0.00000 -0.00117 -0.00117 1.91210 A47 1.91720 0.00009 0.00000 -0.00001 0.00000 1.91719 A48 1.91188 -0.00005 0.00000 0.00107 0.00106 1.91294 A49 1.91762 0.00000 0.00000 -0.00007 -0.00007 1.91756 A50 1.93044 -0.00004 0.00000 -0.00020 -0.00020 1.93024 D1 -1.15600 -0.00001 0.00000 0.00575 0.00579 -1.15021 D2 -2.98818 -0.00002 0.00000 0.00344 0.00342 -2.98475 D3 0.58211 0.00001 0.00000 -0.00558 -0.00564 0.57647 D4 1.73839 -0.00001 0.00000 0.00467 0.00472 1.74310 D5 -0.09379 -0.00002 0.00000 0.00236 0.00235 -0.09144 D6 -2.80668 0.00001 0.00000 -0.00667 -0.00672 -2.81340 D7 0.00931 -0.00001 0.00000 -0.00895 -0.00894 0.00036 D8 2.89876 0.00001 0.00000 -0.00667 -0.00666 2.89209 D9 -2.88612 -0.00001 0.00000 -0.00770 -0.00771 -2.89383 D10 0.00333 0.00001 0.00000 -0.00543 -0.00543 -0.00210 D11 0.98318 0.00001 0.00000 0.01929 0.01928 1.00246 D12 -3.05138 -0.00002 0.00000 0.01740 0.01740 -3.03398 D13 -1.01321 -0.00005 0.00000 0.01705 0.01706 -0.99616 D14 3.09785 0.00003 0.00000 0.01881 0.01881 3.11666 D15 -0.93672 -0.00001 0.00000 0.01691 0.01693 -0.91979 D16 1.10145 -0.00004 0.00000 0.01657 0.01659 1.11804 D17 -1.13809 0.00002 0.00000 0.01624 0.01630 -1.12179 D18 1.11053 -0.00002 0.00000 0.01435 0.01441 1.12494 D19 -3.13449 -0.00005 0.00000 0.01400 0.01407 -3.12041 D20 -0.57398 0.00001 0.00000 0.03642 0.03642 -0.53756 D21 -2.75024 0.00002 0.00000 0.03746 0.03750 -2.71274 D22 1.53281 0.00001 0.00000 0.03855 0.03855 1.57136 D23 1.19317 0.00000 0.00000 0.02716 0.02710 1.22028 D24 -0.98308 0.00000 0.00000 0.02820 0.02818 -0.95490 D25 -2.98322 -0.00001 0.00000 0.02929 0.02923 -2.95399 D26 2.98391 0.00004 0.00000 0.02748 0.02745 3.01137 D27 0.80766 0.00004 0.00000 0.02851 0.02853 0.83619 D28 -1.19248 0.00003 0.00000 0.02961 0.02958 -1.16290 D29 1.14871 0.00002 0.00000 0.00544 0.00540 1.15411 D30 -1.73991 -0.00001 0.00000 0.00334 0.00329 -1.73662 D31 2.98638 -0.00001 0.00000 0.00315 0.00317 2.98955 D32 0.09776 -0.00004 0.00000 0.00105 0.00106 0.09883 D33 -0.57938 0.00001 0.00000 -0.00610 -0.00603 -0.58542 D34 2.81519 -0.00001 0.00000 -0.00820 -0.00814 2.80704 D35 -1.00989 0.00000 0.00000 0.01969 0.01970 -0.99019 D36 3.02784 -0.00002 0.00000 0.01834 0.01834 3.04618 D37 0.98936 0.00001 0.00000 0.01896 0.01895 1.00831 D38 -3.12356 0.00000 0.00000 0.01885 0.01884 -3.10472 D39 0.91417 -0.00001 0.00000 0.01750 0.01748 0.93165 D40 -1.12431 0.00002 0.00000 0.01812 0.01809 -1.10622 D41 1.11592 0.00000 0.00000 0.01669 0.01664 1.13257 D42 -1.12953 -0.00002 0.00000 0.01534 0.01529 -1.11424 D43 3.11517 0.00001 0.00000 0.01596 0.01589 3.13107 D44 2.70025 0.00002 0.00000 0.03812 0.03808 2.73833 D45 -1.58372 0.00002 0.00000 0.03902 0.03902 -1.54470 D46 0.52664 0.00002 0.00000 0.03675 0.03674 0.56338 D47 0.93990 0.00001 0.00000 0.02800 0.02801 0.96791 D48 2.93911 0.00001 0.00000 0.02890 0.02896 2.96807 D49 -1.23372 0.00001 0.00000 0.02662 0.02668 -1.20703 D50 -0.85315 0.00004 0.00000 0.02909 0.02907 -0.82409 D51 1.14606 0.00004 0.00000 0.02998 0.03001 1.17607 D52 -3.02677 0.00004 0.00000 0.02771 0.02773 -2.99903 D53 0.01556 -0.00004 0.00000 -0.02274 -0.02273 -0.00717 D54 1.78748 -0.00007 0.00000 -0.01339 -0.01343 1.77404 D55 -1.90734 -0.00002 0.00000 -0.01871 -0.01873 -1.92607 D56 -1.75856 -0.00006 0.00000 -0.01142 -0.01138 -1.76993 D57 0.01336 -0.00010 0.00000 -0.00208 -0.00208 0.01128 D58 2.60173 -0.00004 0.00000 -0.00740 -0.00738 2.59435 D59 1.92834 -0.00003 0.00000 -0.01577 -0.01574 1.91260 D60 -2.58293 -0.00007 0.00000 -0.00642 -0.00644 -2.58937 D61 0.00544 -0.00001 0.00000 -0.01174 -0.01174 -0.00630 D62 2.15291 0.00003 0.00000 0.00719 0.00711 2.16001 D63 0.18215 0.00001 0.00000 0.00705 0.00706 0.18922 D64 -2.48073 0.00005 0.00000 0.00300 0.00301 -2.47772 D65 -2.16653 -0.00003 0.00000 0.00995 0.01004 -2.15649 D66 -0.19054 -0.00004 0.00000 0.01126 0.01124 -0.17930 D67 2.46449 0.00002 0.00000 0.00658 0.00657 2.47106 D68 0.03209 -0.00001 0.00000 -0.04801 -0.04801 -0.01592 D69 2.20177 -0.00002 0.00000 -0.05045 -0.05049 2.15128 D70 -2.06230 -0.00002 0.00000 -0.05172 -0.05171 -2.11401 D71 -2.13285 -0.00002 0.00000 -0.05079 -0.05075 -2.18360 D72 0.03683 -0.00004 0.00000 -0.05322 -0.05322 -0.01639 D73 2.05595 -0.00004 0.00000 -0.05450 -0.05445 2.00150 D74 2.13229 -0.00001 0.00000 -0.05185 -0.05187 2.08042 D75 -1.98121 -0.00003 0.00000 -0.05429 -0.05435 -2.03556 D76 0.03790 -0.00003 0.00000 -0.05557 -0.05557 -0.01766 D77 -0.29845 -0.00005 0.00000 -0.00013 -0.00015 -0.29860 D78 -2.37320 0.00001 0.00000 -0.00100 -0.00101 -2.37421 D79 1.78537 0.00005 0.00000 0.00001 0.00000 1.78538 D80 0.30173 0.00006 0.00000 -0.00692 -0.00690 0.29483 D81 2.37739 -0.00001 0.00000 -0.00750 -0.00749 2.36990 D82 -1.78182 -0.00009 0.00000 -0.00710 -0.00710 -1.78891 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.088270 0.001800 NO RMS Displacement 0.019100 0.001200 NO Predicted change in Energy=-1.341714D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664549 0.491553 0.077376 2 6 0 -1.338765 -0.168398 -1.092746 3 6 0 -1.352808 2.564432 -1.094805 4 6 0 -1.671851 1.903044 0.077353 5 1 0 -2.127612 -0.050373 0.898194 6 1 0 -2.142114 2.440345 0.896992 7 6 0 -3.173395 0.506445 -2.322946 8 6 0 -3.167503 1.889821 -2.324857 9 1 0 -1.493612 3.642953 -1.147202 10 1 0 -1.472848 -1.247723 -1.145670 11 6 0 -0.337729 1.981200 -2.056040 12 1 0 -0.500466 2.379076 -3.066680 13 1 0 0.657148 2.340243 -1.758734 14 6 0 -0.338686 0.423568 -2.063829 15 1 0 -0.518467 0.035489 -3.075505 16 1 0 0.660976 0.060627 -1.787702 17 1 0 -2.839706 2.539824 -3.124706 18 1 0 -2.843602 -0.152885 -3.113892 19 8 0 -4.237303 0.058868 -1.544410 20 8 0 -4.234172 2.347331 -1.553025 21 6 0 -5.032994 1.205317 -1.278190 22 1 0 -5.328755 1.209175 -0.225317 23 1 0 -5.923241 1.203870 -1.931788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382337 0.000000 3 C 2.401670 2.732867 0.000000 4 C 1.411511 2.402280 1.383177 0.000000 5 H 1.087131 2.144773 3.377806 2.167334 0.000000 6 H 2.167402 3.377865 2.146080 1.087037 2.490761 7 C 2.835204 2.309691 3.009681 3.156986 3.432120 8 C 3.159865 3.016396 2.293740 2.829799 3.903048 9 H 3.385282 3.814884 1.088934 2.135085 4.269222 10 H 2.134870 1.088909 3.814384 3.385664 2.457589 11 C 2.920781 2.559449 1.514766 2.517411 4.007302 12 H 3.847456 3.329983 2.156185 3.388760 4.926465 13 H 3.489875 3.274216 2.128611 2.997765 4.530916 14 C 2.519383 1.514459 2.559443 2.924182 3.492629 15 H 3.385580 2.155410 3.318863 3.841689 4.288007 16 H 3.012022 2.129409 3.287016 3.509275 3.873317 17 H 3.978661 3.703532 2.516341 3.467356 4.837347 18 H 3.462609 2.519882 3.699053 3.972895 4.076762 19 O 3.071884 2.942308 3.847117 3.551429 3.229404 20 O 3.564419 3.863176 2.925638 3.069367 4.024308 21 C 3.700465 3.945733 3.927415 3.690745 3.841178 22 H 3.746066 4.309310 4.289625 3.734435 3.618847 23 H 4.762415 4.858449 4.841542 4.753926 4.897829 6 7 8 9 10 6 H 0.000000 7 C 3.895062 0.000000 8 C 3.425611 1.383390 0.000000 9 H 2.458771 3.747229 2.694856 0.000000 10 H 4.268751 2.712000 3.755865 4.890721 0.000000 11 C 3.490991 3.207357 2.843981 2.218890 3.541640 12 H 4.290625 3.347303 2.811184 2.503621 4.217758 13 H 3.859893 4.284181 3.892471 2.587816 4.217372 14 C 4.010761 2.847734 3.196911 3.540974 2.218683 15 H 4.919380 2.799426 3.319549 4.205122 2.506340 16 H 4.552797 3.897132 4.276884 4.229131 2.584026 17 H 4.082963 2.211063 1.081533 2.634271 4.486692 18 H 4.827434 1.081238 2.213625 4.483160 2.636577 19 O 4.002711 1.392244 2.259637 4.531145 3.083568 20 O 3.223033 2.259842 1.393852 3.058431 4.551403 21 C 3.822813 2.244558 2.245910 4.299587 4.325461 22 H 3.595836 3.088600 3.089070 4.634810 4.663841 23 H 4.881371 2.863749 2.866902 5.117256 5.141429 11 12 13 14 15 11 C 0.000000 12 H 1.098263 0.000000 13 H 1.098674 1.747084 0.000000 14 C 1.557651 2.203609 2.181378 0.000000 15 H 2.204034 2.343673 2.903075 1.098369 0.000000 16 H 2.181288 2.891356 2.279803 1.098770 1.746469 17 H 2.777408 2.345474 3.759481 3.443704 3.415005 18 H 3.457277 3.450122 4.506372 2.776605 2.333069 19 O 4.377648 4.654527 5.404281 3.949939 4.021758 20 O 3.945800 4.028985 4.895649 4.374539 4.633467 21 C 4.822090 5.012006 5.822086 4.823368 4.997978 22 H 5.371955 5.723144 6.281856 5.375694 5.713140 23 H 5.640711 5.663530 6.680031 5.640351 5.646661 16 17 18 19 20 16 H 0.000000 17 H 4.493191 0.000000 18 H 3.753190 2.692733 0.000000 19 O 4.904318 3.256648 2.109625 0.000000 20 O 5.408009 2.109922 3.258998 2.288481 0.000000 21 C 5.830198 3.162442 3.163534 1.420683 1.420509 22 H 6.295798 4.046288 4.046610 2.062638 2.063085 23 H 6.684286 3.565953 3.566838 2.074482 2.074589 21 22 23 21 C 0.000000 22 H 1.093632 0.000000 23 H 1.104415 1.807065 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 0.820254 -0.715418 1.462813 2 6 0 1.113432 -1.367988 0.279997 3 6 0 1.093382 1.364770 0.293949 4 6 0 0.809879 0.696031 1.471061 5 1 0 0.382351 -1.263051 2.293591 6 1 0 0.362393 1.227593 2.307031 7 6 0 -0.757540 -0.690513 -0.892677 8 6 0 -0.754719 0.692862 -0.886859 9 1 0 0.948769 2.443236 0.251811 10 1 0 0.980224 -2.447309 0.224817 11 6 0 2.081449 0.789352 -0.699597 12 1 0 1.888630 1.192544 -1.702811 13 1 0 3.083739 1.149041 -0.429185 14 6 0 2.083661 -0.768209 -0.716249 15 1 0 1.875487 -1.150991 -1.724493 16 1 0 3.091692 -1.130359 -0.471268 17 1 0 -0.451653 1.348135 -1.692143 18 1 0 -0.449368 -1.344593 -1.696595 19 8 0 -1.797465 -1.144968 -0.086222 20 8 0 -1.799570 1.143508 -0.081857 21 6 0 -2.587603 -0.001908 0.209474 22 1 0 -2.852739 -0.004686 1.270476 23 1 0 -3.496410 -0.001752 -0.418063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528887 0.9984845 0.9270023 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 649.0498803936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005834 -0.000221 -0.001619 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490583014 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020704 0.000032231 0.000113648 2 6 -0.000065394 -0.000016371 -0.000118544 3 6 0.000078886 -0.000007077 0.000200161 4 6 -0.000024105 0.000034570 -0.000176138 5 1 -0.000004960 0.000012471 -0.000009731 6 1 0.000003994 0.000008192 0.000011276 7 6 0.000046176 0.000069150 0.000153009 8 6 -0.000441294 -0.000049488 -0.000060501 9 1 -0.000029435 -0.000006925 -0.000012354 10 1 0.000024772 -0.000010712 0.000035792 11 6 -0.000062944 -0.000026946 -0.000011609 12 1 -0.000010554 -0.000012701 -0.000000356 13 1 0.000013355 0.000005278 -0.000002742 14 6 0.000065315 -0.000020776 0.000000195 15 1 0.000003387 -0.000008252 -0.000013077 16 1 -0.000007905 0.000010467 -0.000002009 17 1 0.000067465 0.000022437 0.000052819 18 1 -0.000053400 0.000040366 -0.000044236 19 8 0.000176363 -0.000064512 0.000028036 20 8 0.000264763 -0.000139297 0.000025856 21 6 0.000049009 0.000122850 -0.000194077 22 1 0.000020872 0.000007548 -0.000017396 23 1 -0.000093661 -0.000002501 0.000041977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441294 RMS 0.000090433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272750 RMS 0.000037505 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00060 0.00191 0.00350 0.00529 Eigenvalues --- 0.01343 0.01445 0.01491 0.01601 0.02302 Eigenvalues --- 0.02436 0.02542 0.02840 0.03215 0.03551 Eigenvalues --- 0.03633 0.04080 0.04362 0.04656 0.05184 Eigenvalues --- 0.05191 0.05473 0.07174 0.07210 0.07505 Eigenvalues --- 0.07538 0.07940 0.08524 0.09176 0.09482 Eigenvalues --- 0.09645 0.10083 0.10655 0.11009 0.11803 Eigenvalues --- 0.11868 0.12677 0.14573 0.18603 0.18979 Eigenvalues --- 0.23181 0.25511 0.25781 0.25892 0.28657 Eigenvalues --- 0.29240 0.29885 0.30411 0.31512 0.31912 Eigenvalues --- 0.31972 0.32746 0.33966 0.35264 0.35274 Eigenvalues --- 0.35974 0.36065 0.37338 0.38792 0.39099 Eigenvalues --- 0.41565 0.41602 0.43843 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56258 0.56215 -0.17578 0.17234 0.15778 D64 R12 D33 D3 D54 1 -0.15405 -0.12315 0.11796 -0.11653 -0.11296 RFO step: Lambda0=5.506621125D-08 Lambda=-7.78100932D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00672114 RMS(Int)= 0.00002633 Iteration 2 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61224 0.00008 0.00000 0.00099 0.00100 2.61323 R2 2.66737 -0.00001 0.00000 -0.00016 -0.00015 2.66722 R3 2.05438 -0.00001 0.00000 -0.00010 -0.00010 2.05428 R4 4.36468 -0.00003 0.00000 -0.01757 -0.01757 4.34711 R5 2.05774 0.00001 0.00000 0.00004 0.00004 2.05778 R6 2.86191 0.00001 0.00000 0.00037 0.00037 2.86228 R7 2.61383 -0.00013 0.00000 -0.00087 -0.00086 2.61296 R8 4.33454 0.00002 0.00000 0.01574 0.01574 4.35028 R9 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R10 2.86249 0.00000 0.00000 -0.00024 -0.00024 2.86225 R11 2.05420 0.00001 0.00000 0.00011 0.00011 2.05431 R12 2.61423 -0.00007 0.00000 -0.00001 -0.00001 2.61422 R13 2.04324 -0.00001 0.00000 0.00035 0.00035 2.04359 R14 2.63096 -0.00013 0.00000 0.00089 0.00089 2.63185 R15 2.04380 0.00000 0.00000 -0.00033 -0.00033 2.04347 R16 2.63400 -0.00027 0.00000 -0.00223 -0.00223 2.63177 R17 2.07542 0.00000 0.00000 0.00013 0.00013 2.07554 R18 2.07619 0.00001 0.00000 0.00011 0.00011 2.07630 R19 2.94353 -0.00001 0.00000 -0.00004 -0.00004 2.94349 R20 2.07562 0.00001 0.00000 -0.00009 -0.00009 2.07553 R21 2.07637 -0.00001 0.00000 -0.00010 -0.00010 2.07627 R22 2.68470 0.00005 0.00000 0.00027 0.00027 2.68498 R23 2.68437 -0.00009 0.00000 -0.00043 -0.00043 2.68395 R24 2.06667 -0.00002 0.00000 -0.00008 -0.00008 2.06658 R25 2.08704 0.00005 0.00000 0.00016 0.00016 2.08721 A1 2.06987 -0.00003 0.00000 -0.00101 -0.00101 2.06886 A2 2.09615 0.00002 0.00000 0.00058 0.00058 2.09673 A3 2.09012 0.00001 0.00000 0.00010 0.00011 2.09023 A4 1.69528 -0.00003 0.00000 0.00392 0.00392 1.69920 A5 2.07754 0.00000 0.00000 -0.00071 -0.00071 2.07683 A6 2.10806 0.00000 0.00000 -0.00229 -0.00232 2.10575 A7 1.73748 0.00002 0.00000 -0.00117 -0.00117 1.73631 A8 1.63965 0.00002 0.00000 0.00460 0.00460 1.64426 A9 2.02371 -0.00001 0.00000 -0.00003 -0.00003 2.02367 A10 1.70251 -0.00002 0.00000 -0.00417 -0.00417 1.69834 A11 2.07664 -0.00001 0.00000 0.00057 0.00057 2.07721 A12 2.10392 0.00001 0.00000 0.00230 0.00227 2.10619 A13 1.73472 -0.00001 0.00000 0.00125 0.00126 1.73598 A14 1.64750 0.00000 0.00000 -0.00407 -0.00407 1.64342 A15 2.02357 0.00001 0.00000 0.00012 0.00012 2.02369 A16 2.06801 0.00003 0.00000 0.00099 0.00098 2.06899 A17 2.09036 -0.00001 0.00000 -0.00008 -0.00007 2.09028 A18 2.09719 -0.00002 0.00000 -0.00050 -0.00050 2.09669 A19 1.86453 0.00002 0.00000 0.00419 0.00418 1.86871 A20 1.53997 0.00003 0.00000 0.00676 0.00678 1.54675 A21 1.78772 -0.00006 0.00000 -0.00223 -0.00221 1.78550 A22 2.22367 -0.00002 0.00000 -0.00344 -0.00347 2.22021 A23 1.90234 0.00002 0.00000 -0.00050 -0.00050 1.90184 A24 2.03321 0.00000 0.00000 -0.00109 -0.00110 2.03211 A25 1.87207 -0.00001 0.00000 -0.00405 -0.00406 1.86801 A26 1.55084 0.00000 0.00000 -0.00624 -0.00623 1.54462 A27 1.78437 -0.00008 0.00000 0.00141 0.00142 1.78579 A28 2.21844 0.00001 0.00000 0.00311 0.00308 2.22152 A29 1.90097 0.00005 0.00000 0.00066 0.00065 1.90162 A30 2.03107 -0.00001 0.00000 0.00143 0.00142 2.03249 A31 1.92321 0.00000 0.00000 -0.00049 -0.00048 1.92273 A32 1.88522 -0.00001 0.00000 0.00075 0.00076 1.88598 A33 1.96903 0.00002 0.00000 0.00028 0.00025 1.96927 A34 1.83879 0.00001 0.00000 -0.00060 -0.00061 1.83818 A35 1.93647 -0.00001 0.00000 0.00022 0.00023 1.93670 A36 1.90572 -0.00001 0.00000 -0.00020 -0.00019 1.90553 A37 1.96933 -0.00003 0.00000 -0.00021 -0.00025 1.96909 A38 1.92240 0.00000 0.00000 0.00042 0.00044 1.92284 A39 1.88656 0.00002 0.00000 -0.00064 -0.00063 1.88593 A40 1.93695 0.00001 0.00000 -0.00031 -0.00029 1.93665 A41 1.90551 0.00000 0.00000 0.00006 0.00007 1.90558 A42 1.83763 -0.00001 0.00000 0.00071 0.00071 1.83834 A43 1.84768 -0.00008 0.00000 -0.00017 -0.00018 1.84750 A44 1.84793 0.00000 0.00000 -0.00008 -0.00008 1.84785 A45 1.87292 -0.00001 0.00000 0.00002 0.00001 1.87293 A46 1.91210 -0.00004 0.00000 -0.00016 -0.00016 1.91195 A47 1.91719 0.00006 0.00000 0.00081 0.00082 1.91801 A48 1.91294 -0.00004 0.00000 -0.00063 -0.00063 1.91232 A49 1.91756 0.00005 0.00000 0.00041 0.00041 1.91796 A50 1.93024 -0.00004 0.00000 -0.00044 -0.00044 1.92980 D1 -1.15021 0.00000 0.00000 -0.00199 -0.00199 -1.15220 D2 -2.98475 -0.00001 0.00000 -0.00280 -0.00280 -2.98755 D3 0.57647 0.00000 0.00000 0.00539 0.00539 0.58186 D4 1.74310 -0.00001 0.00000 -0.00345 -0.00344 1.73966 D5 -0.09144 -0.00001 0.00000 -0.00425 -0.00425 -0.09569 D6 -2.81340 0.00000 0.00000 0.00394 0.00393 -2.80947 D7 0.00036 0.00000 0.00000 -0.00076 -0.00076 -0.00039 D8 2.89209 0.00001 0.00000 0.00098 0.00098 2.89307 D9 -2.89383 0.00000 0.00000 0.00062 0.00062 -2.89321 D10 -0.00210 0.00001 0.00000 0.00236 0.00236 0.00026 D11 1.00246 -0.00001 0.00000 -0.00667 -0.00668 0.99578 D12 -3.03398 -0.00001 0.00000 -0.00702 -0.00701 -3.04099 D13 -0.99616 -0.00001 0.00000 -0.00674 -0.00674 -1.00290 D14 3.11666 -0.00001 0.00000 -0.00664 -0.00665 3.11001 D15 -0.91979 -0.00002 0.00000 -0.00699 -0.00697 -0.92676 D16 1.11804 -0.00001 0.00000 -0.00671 -0.00671 1.11133 D17 -1.12179 -0.00001 0.00000 -0.00583 -0.00584 -1.12764 D18 1.12494 -0.00002 0.00000 -0.00618 -0.00617 1.11878 D19 -3.12041 -0.00001 0.00000 -0.00591 -0.00591 -3.12632 D20 -0.53756 0.00000 0.00000 -0.01439 -0.01438 -0.55195 D21 -2.71274 0.00001 0.00000 -0.01416 -0.01415 -2.72689 D22 1.57136 0.00000 0.00000 -0.01488 -0.01488 1.55648 D23 1.22028 -0.00002 0.00000 -0.00734 -0.00735 1.21293 D24 -0.95490 -0.00002 0.00000 -0.00711 -0.00711 -0.96201 D25 -2.95399 -0.00002 0.00000 -0.00783 -0.00784 -2.96182 D26 3.01137 0.00001 0.00000 -0.00630 -0.00630 3.00506 D27 0.83619 0.00002 0.00000 -0.00607 -0.00607 0.83012 D28 -1.16290 0.00001 0.00000 -0.00679 -0.00680 -1.16969 D29 1.15411 0.00001 0.00000 -0.00192 -0.00192 1.15219 D30 -1.73662 0.00000 0.00000 -0.00372 -0.00373 -1.74034 D31 2.98955 -0.00001 0.00000 -0.00282 -0.00282 2.98673 D32 0.09883 -0.00002 0.00000 -0.00463 -0.00463 0.09420 D33 -0.58542 0.00002 0.00000 0.00496 0.00497 -0.58045 D34 2.80704 0.00001 0.00000 0.00316 0.00317 2.81021 D35 -0.99019 -0.00002 0.00000 -0.00684 -0.00683 -0.99702 D36 3.04618 -0.00002 0.00000 -0.00688 -0.00689 3.03929 D37 1.00831 -0.00001 0.00000 -0.00702 -0.00702 1.00129 D38 -3.10472 0.00000 0.00000 -0.00661 -0.00660 -3.11132 D39 0.93165 -0.00001 0.00000 -0.00665 -0.00666 0.92499 D40 -1.10622 0.00001 0.00000 -0.00679 -0.00679 -1.11301 D41 1.13257 -0.00001 0.00000 -0.00603 -0.00601 1.12655 D42 -1.11424 -0.00001 0.00000 -0.00607 -0.00608 -1.12032 D43 3.13107 0.00000 0.00000 -0.00621 -0.00621 3.12486 D44 2.73833 -0.00002 0.00000 -0.01388 -0.01389 2.72444 D45 -1.54470 -0.00002 0.00000 -0.01444 -0.01444 -1.55915 D46 0.56338 -0.00002 0.00000 -0.01401 -0.01401 0.54937 D47 0.96791 0.00000 0.00000 -0.00690 -0.00690 0.96101 D48 2.96807 0.00000 0.00000 -0.00746 -0.00745 2.96061 D49 -1.20703 0.00000 0.00000 -0.00703 -0.00702 -1.21405 D50 -0.82409 0.00001 0.00000 -0.00623 -0.00624 -0.83032 D51 1.17607 0.00001 0.00000 -0.00680 -0.00679 1.16928 D52 -2.99903 0.00001 0.00000 -0.00636 -0.00636 -3.00539 D53 -0.00717 -0.00001 0.00000 0.00783 0.00783 0.00066 D54 1.77404 -0.00001 0.00000 -0.00246 -0.00248 1.77157 D55 -1.92607 0.00007 0.00000 0.00784 0.00784 -1.91823 D56 -1.76993 -0.00005 0.00000 -0.00317 -0.00315 -1.77309 D57 0.01128 -0.00006 0.00000 -0.01346 -0.01346 -0.00218 D58 2.59435 0.00003 0.00000 -0.00316 -0.00314 2.59121 D59 1.91260 -0.00005 0.00000 0.00705 0.00705 1.91965 D60 -2.58937 -0.00006 0.00000 -0.00324 -0.00325 -2.59263 D61 -0.00630 0.00003 0.00000 0.00706 0.00706 0.00076 D62 2.16001 0.00001 0.00000 -0.00192 -0.00193 2.15808 D63 0.18922 0.00001 0.00000 -0.00541 -0.00540 0.18381 D64 -2.47772 0.00002 0.00000 0.00441 0.00442 -2.47330 D65 -2.15649 -0.00003 0.00000 -0.00216 -0.00215 -2.15864 D66 -0.17930 -0.00006 0.00000 -0.00580 -0.00580 -0.18510 D67 2.47106 0.00002 0.00000 0.00390 0.00389 2.47495 D68 -0.01592 0.00002 0.00000 0.01742 0.01742 0.00150 D69 2.15128 0.00001 0.00000 0.01759 0.01759 2.16887 D70 -2.11401 0.00001 0.00000 0.01832 0.01832 -2.09569 D71 -2.18360 0.00001 0.00000 0.01768 0.01768 -2.16592 D72 -0.01639 0.00000 0.00000 0.01785 0.01785 0.00146 D73 2.00150 0.00000 0.00000 0.01858 0.01858 2.02008 D74 2.08042 0.00001 0.00000 0.01841 0.01841 2.09883 D75 -2.03556 0.00000 0.00000 0.01858 0.01857 -2.01698 D76 -0.01766 0.00001 0.00000 0.01931 0.01931 0.00164 D77 -0.29860 -0.00004 0.00000 0.00181 0.00181 -0.29679 D78 -2.37421 0.00003 0.00000 0.00264 0.00264 -2.37157 D79 1.78538 0.00006 0.00000 0.00276 0.00276 1.78814 D80 0.29483 0.00007 0.00000 0.00246 0.00246 0.29729 D81 2.36990 0.00000 0.00000 0.00193 0.00193 2.37183 D82 -1.78891 -0.00004 0.00000 0.00124 0.00124 -1.78767 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.029138 0.001800 NO RMS Displacement 0.006721 0.001200 NO Predicted change in Energy=-3.890662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668874 0.493882 0.076649 2 6 0 -1.346516 -0.166018 -1.095071 3 6 0 -1.345826 2.566762 -1.092960 4 6 0 -1.668726 1.905312 0.077568 5 1 0 -2.135703 -0.046213 0.896470 6 1 0 -2.135221 2.444499 0.898196 7 6 0 -3.169900 0.508945 -2.324505 8 6 0 -3.170833 1.892327 -2.323416 9 1 0 -1.483485 3.645686 -1.145170 10 1 0 -1.483793 -1.244955 -1.148122 11 6 0 -0.338428 1.979614 -2.059674 12 1 0 -0.510236 2.372794 -3.070723 13 1 0 0.658950 2.340804 -1.773338 14 6 0 -0.337948 0.421986 -2.060067 15 1 0 -0.508040 0.029264 -3.071575 16 1 0 0.659152 0.061221 -1.772283 17 1 0 -2.841953 2.548222 -3.117758 18 1 0 -2.841522 -0.144159 -3.121433 19 8 0 -4.234585 0.054950 -1.549919 20 8 0 -4.235584 2.343374 -1.547276 21 6 0 -5.032310 1.198840 -1.278068 22 1 0 -5.327263 1.197344 -0.225007 23 1 0 -5.923410 1.199323 -1.930650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382864 0.000000 3 C 2.401911 2.732780 0.000000 4 C 1.411431 2.401939 1.382721 0.000000 5 H 1.087078 2.145555 3.377777 2.167284 0.000000 6 H 2.167332 3.377865 2.145413 1.087093 2.490713 7 C 2.831757 2.300394 3.013064 3.158057 3.428184 8 C 3.157823 3.012266 2.302071 2.832176 3.898346 9 H 3.385421 3.814493 1.088923 2.135018 4.268934 10 H 2.134918 1.088928 3.814611 3.385365 2.458115 11 C 2.922561 2.559382 1.514639 2.518535 4.009110 12 H 3.844308 3.323873 2.155778 3.387090 4.922637 13 H 3.500335 3.281173 2.129108 3.005592 4.542666 14 C 2.518350 1.514653 2.559527 2.922450 3.491740 15 H 3.387436 2.155862 3.325011 3.844978 4.289565 16 H 3.004239 2.129074 3.280115 3.498805 3.865877 17 H 3.975005 3.700634 2.517646 3.464088 4.831554 18 H 3.465534 2.518266 3.701472 3.976103 4.080603 19 O 3.069407 2.932006 3.855248 3.557554 3.224959 20 O 3.556087 3.853343 2.933770 3.069329 4.011424 21 C 3.693904 3.934642 3.936450 3.694665 3.830026 22 H 3.737602 4.296757 4.298894 3.738672 3.604192 23 H 4.756887 4.848743 4.850349 4.757489 4.887811 6 7 8 9 10 6 H 0.000000 7 C 3.899068 0.000000 8 C 3.428728 1.383383 0.000000 9 H 2.458242 3.751529 2.703641 0.000000 10 H 4.268940 2.702405 3.750994 4.890641 0.000000 11 C 3.491931 3.201598 2.845996 2.218844 3.541275 12 H 4.289293 3.332354 2.805012 2.505039 4.210975 13 H 3.867201 4.280139 3.894991 2.585989 4.223732 14 C 4.008999 2.845600 3.202576 3.541403 2.218850 15 H 4.923430 2.806012 3.334848 4.212011 2.505074 16 H 4.540925 3.894489 4.280827 4.222860 2.586095 17 H 4.078985 2.212567 1.081359 2.634571 4.484669 18 H 4.832953 1.081421 2.211911 4.484730 2.636120 19 O 4.013794 1.392713 2.259607 4.541559 3.068883 20 O 3.225226 2.259402 1.392672 3.071116 4.539579 21 C 3.831568 2.244896 2.244722 4.312641 4.310567 22 H 3.606399 3.088042 3.088126 4.649270 4.646421 23 H 4.889091 2.865931 2.865519 5.129776 5.128064 11 12 13 14 15 11 C 0.000000 12 H 1.098330 0.000000 13 H 1.098732 1.746776 0.000000 14 C 1.557628 2.203806 2.181257 0.000000 15 H 2.203764 2.343531 2.896637 1.098322 0.000000 16 H 2.181282 2.897720 2.279583 1.098717 1.746860 17 H 2.776778 2.338780 3.755904 3.451034 3.434303 18 H 3.450104 3.431110 4.499523 2.777571 2.340448 19 O 4.375411 4.642846 5.405713 3.946992 4.025324 20 O 3.947493 4.024920 4.899753 4.375644 4.644694 21 C 4.822141 5.004092 5.825789 4.822039 5.005357 22 H 5.372749 5.716952 6.288051 5.372327 5.717716 23 H 5.640702 5.655020 6.682454 5.640779 5.656587 16 17 18 19 20 16 H 0.000000 17 H 4.500357 0.000000 18 H 3.757274 2.692384 0.000000 19 O 4.898790 3.257906 2.109485 0.000000 20 O 5.405303 2.109641 3.257177 2.288426 0.000000 21 C 5.825047 3.162745 3.162467 1.420828 1.420283 22 H 6.286653 4.045942 4.045717 2.062620 2.062412 23 H 6.682102 3.567090 3.566643 2.075254 2.074749 21 22 23 21 C 0.000000 22 H 1.093589 0.000000 23 H 1.104501 1.806825 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 0.813734 -0.704360 1.467479 2 6 0 1.101878 -1.366138 0.287931 3 6 0 1.103964 1.366641 0.285997 4 6 0 0.814599 0.707070 1.466315 5 1 0 0.370454 -1.243011 2.301204 6 1 0 0.372204 1.247701 2.299247 7 6 0 -0.755840 -0.692000 -0.889453 8 6 0 -0.756065 0.691383 -0.890376 9 1 0 0.965386 2.445560 0.236186 10 1 0 0.962601 -2.445078 0.240446 11 6 0 2.082805 0.777549 -0.708473 12 1 0 1.882132 1.169346 -1.714730 13 1 0 3.088196 1.138627 -0.451523 14 6 0 2.082512 -0.780078 -0.706586 15 1 0 1.883156 -1.174184 -1.712194 16 1 0 3.087313 -1.140952 -0.447117 17 1 0 -0.449887 1.345944 -1.694827 18 1 0 -0.450878 -1.346440 -1.694548 19 8 0 -1.797989 -1.144300 -0.083847 20 8 0 -1.797793 1.144126 -0.084546 21 6 0 -2.586991 0.000409 0.209189 22 1 0 -2.851483 0.000605 1.270311 23 1 0 -3.496522 0.000415 -0.417450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530773 0.9988683 0.9273134 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 649.1145958914 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003349 0.000088 0.001159 Ang= 0.41 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=164758057. 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) = -500.490586142 A.U. after 9 cycles NFock= 9 Conv=0.88D-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 -0.000019447 -0.000018586 -0.000036295 2 6 0.000017307 0.000002304 0.000053336 3 6 -0.000021752 -0.000008661 -0.000036080 4 6 0.000015698 0.000007404 0.000022769 5 1 -0.000002438 -0.000003628 -0.000000674 6 1 -0.000005778 -0.000004138 -0.000006731 7 6 0.000052007 -0.000003783 -0.000145113 8 6 0.000029283 -0.000024486 0.000012317 9 1 0.000016149 0.000002626 0.000023206 10 1 -0.000009884 0.000001399 -0.000010966 11 6 0.000009484 0.000028477 0.000001072 12 1 -0.000001969 0.000001799 -0.000000982 13 1 -0.000004222 0.000006006 -0.000004883 14 6 -0.000025194 -0.000003794 -0.000003997 15 1 -0.000001819 -0.000000181 0.000003792 16 1 -0.000002312 -0.000006731 -0.000001673 17 1 -0.000027518 -0.000024664 -0.000030730 18 1 0.000036434 -0.000010214 0.000015400 19 8 -0.000082071 0.000139633 0.000072414 20 8 0.000090930 0.000126611 0.000036330 21 6 -0.000056385 -0.000194884 0.000034151 22 1 -0.000016397 0.000011826 0.000013735 23 1 0.000009892 -0.000024337 -0.000010398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194884 RMS 0.000045190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142215 RMS 0.000019554 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03873 0.00061 0.00352 0.00383 0.00529 Eigenvalues --- 0.01343 0.01444 0.01482 0.01602 0.02302 Eigenvalues --- 0.02438 0.02546 0.02836 0.03215 0.03524 Eigenvalues --- 0.03626 0.04079 0.04362 0.04646 0.05183 Eigenvalues --- 0.05191 0.05473 0.07169 0.07202 0.07505 Eigenvalues --- 0.07536 0.07946 0.08525 0.09181 0.09483 Eigenvalues --- 0.09649 0.10135 0.10656 0.11010 0.11803 Eigenvalues --- 0.11868 0.12675 0.14573 0.18605 0.18980 Eigenvalues --- 0.23193 0.25515 0.25816 0.25892 0.28657 Eigenvalues --- 0.29226 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31995 0.32754 0.33973 0.35264 0.35274 Eigenvalues --- 0.35974 0.36066 0.37373 0.38792 0.39107 Eigenvalues --- 0.41569 0.41618 0.43846 Eigenvectors required to have negative eigenvalues: R4 R8 D60 D58 D67 1 0.56357 0.56132 -0.17466 0.17253 0.15814 D64 R12 D33 D3 D46 1 -0.15681 -0.12298 0.11760 -0.11677 -0.11250 RFO step: Lambda0=1.710430755D-11 Lambda=-7.37276859D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063700 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 -0.00003 0.00000 -0.00018 -0.00018 2.61306 R2 2.66722 0.00001 0.00000 0.00002 0.00002 2.66724 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34711 -0.00002 0.00000 0.00153 0.00153 4.34865 R5 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R6 2.86228 -0.00001 0.00000 -0.00004 -0.00004 2.86224 R7 2.61296 0.00001 0.00000 0.00009 0.00009 2.61306 R8 4.35028 0.00000 0.00000 -0.00184 -0.00184 4.34844 R9 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R10 2.86225 -0.00001 0.00000 -0.00001 -0.00001 2.86224 R11 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05429 R12 2.61422 -0.00003 0.00000 -0.00002 -0.00001 2.61420 R13 2.04359 0.00001 0.00000 -0.00005 -0.00005 2.04354 R14 2.63185 0.00007 0.00000 0.00029 0.00029 2.63214 R15 2.04347 0.00000 0.00000 0.00007 0.00007 2.04354 R16 2.63177 0.00004 0.00000 0.00027 0.00027 2.63204 R17 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R18 2.07630 0.00000 0.00000 -0.00002 -0.00002 2.07628 R19 2.94349 0.00003 0.00000 0.00006 0.00006 2.94355 R20 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R21 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R22 2.68498 -0.00010 0.00000 -0.00072 -0.00072 2.68426 R23 2.68395 0.00014 0.00000 0.00072 0.00072 2.68467 R24 2.06658 0.00002 0.00000 0.00001 0.00001 2.06659 R25 2.08721 0.00000 0.00000 0.00002 0.00002 2.08722 A1 2.06886 0.00001 0.00000 0.00003 0.00003 2.06889 A2 2.09673 -0.00001 0.00000 0.00000 0.00000 2.09673 A3 2.09023 0.00000 0.00000 0.00003 0.00003 2.09026 A4 1.69920 0.00000 0.00000 -0.00059 -0.00059 1.69861 A5 2.07683 0.00000 0.00000 0.00018 0.00018 2.07701 A6 2.10575 0.00001 0.00000 0.00018 0.00018 2.10592 A7 1.73631 0.00000 0.00000 -0.00011 -0.00011 1.73620 A8 1.64426 -0.00001 0.00000 -0.00020 -0.00020 1.64406 A9 2.02367 0.00000 0.00000 0.00003 0.00002 2.02370 A10 1.69834 -0.00001 0.00000 0.00029 0.00029 1.69863 A11 2.07721 -0.00001 0.00000 -0.00027 -0.00028 2.07693 A12 2.10619 0.00000 0.00000 -0.00004 -0.00004 2.10615 A13 1.73598 0.00001 0.00000 0.00022 0.00022 1.73620 A14 1.64342 0.00000 0.00000 0.00026 0.00026 1.64368 A15 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A16 2.06899 0.00000 0.00000 -0.00002 -0.00002 2.06897 A17 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A18 2.09669 0.00000 0.00000 -0.00005 -0.00005 2.09664 A19 1.86871 0.00001 0.00000 -0.00034 -0.00034 1.86837 A20 1.54675 -0.00001 0.00000 -0.00076 -0.00076 1.54599 A21 1.78550 -0.00002 0.00000 -0.00040 -0.00040 1.78511 A22 2.22021 0.00001 0.00000 0.00078 0.00078 2.22099 A23 1.90184 -0.00003 0.00000 -0.00028 -0.00028 1.90155 A24 2.03211 0.00002 0.00000 0.00034 0.00034 2.03245 A25 1.86801 0.00000 0.00000 0.00037 0.00037 1.86837 A26 1.54462 0.00002 0.00000 0.00115 0.00115 1.54577 A27 1.78579 -0.00002 0.00000 -0.00055 -0.00055 1.78524 A28 2.22152 -0.00002 0.00000 -0.00068 -0.00068 2.22084 A29 1.90162 0.00001 0.00000 0.00007 0.00007 1.90169 A30 2.03249 0.00001 0.00000 0.00002 0.00002 2.03251 A31 1.92273 0.00000 0.00000 -0.00003 -0.00003 1.92271 A32 1.88598 0.00000 0.00000 0.00008 0.00008 1.88606 A33 1.96927 -0.00001 0.00000 -0.00013 -0.00013 1.96914 A34 1.83818 0.00000 0.00000 0.00003 0.00003 1.83822 A35 1.93670 0.00001 0.00000 -0.00003 -0.00003 1.93667 A36 1.90553 0.00001 0.00000 0.00009 0.00009 1.90562 A37 1.96909 0.00001 0.00000 0.00012 0.00012 1.96921 A38 1.92284 0.00000 0.00000 -0.00003 -0.00003 1.92281 A39 1.88593 -0.00001 0.00000 -0.00007 -0.00007 1.88586 A40 1.93665 0.00000 0.00000 0.00003 0.00003 1.93668 A41 1.90558 0.00000 0.00000 0.00000 0.00000 1.90558 A42 1.83834 0.00000 0.00000 -0.00006 -0.00006 1.83827 A43 1.84750 0.00006 0.00000 0.00010 0.00010 1.84759 A44 1.84785 -0.00001 0.00000 -0.00040 -0.00040 1.84744 A45 1.87293 -0.00004 0.00000 -0.00022 -0.00023 1.87271 A46 1.91195 0.00003 0.00000 0.00040 0.00040 1.91235 A47 1.91801 -0.00002 0.00000 -0.00010 -0.00010 1.91791 A48 1.91232 0.00000 0.00000 -0.00022 -0.00022 1.91210 A49 1.91796 0.00002 0.00000 0.00000 0.00000 1.91796 A50 1.92980 0.00000 0.00000 0.00014 0.00014 1.92994 D1 -1.15220 0.00000 0.00000 -0.00015 -0.00015 -1.15235 D2 -2.98755 0.00000 0.00000 0.00029 0.00029 -2.98726 D3 0.58186 -0.00001 0.00000 -0.00072 -0.00072 0.58114 D4 1.73966 0.00000 0.00000 0.00012 0.00012 1.73978 D5 -0.09569 0.00001 0.00000 0.00056 0.00056 -0.09513 D6 -2.80947 -0.00001 0.00000 -0.00045 -0.00045 -2.80992 D7 -0.00039 0.00001 0.00000 0.00061 0.00061 0.00022 D8 2.89307 0.00000 0.00000 0.00012 0.00012 2.89319 D9 -2.89321 0.00000 0.00000 0.00034 0.00034 -2.89287 D10 0.00026 0.00000 0.00000 -0.00015 -0.00015 0.00011 D11 0.99578 -0.00001 0.00000 0.00049 0.00049 0.99627 D12 -3.04099 0.00001 0.00000 0.00097 0.00097 -3.04002 D13 -1.00290 0.00003 0.00000 0.00110 0.00110 -1.00180 D14 3.11001 -0.00001 0.00000 0.00048 0.00048 3.11050 D15 -0.92676 0.00000 0.00000 0.00096 0.00096 -0.92580 D16 1.11133 0.00002 0.00000 0.00110 0.00110 1.11242 D17 -1.12764 -0.00001 0.00000 0.00045 0.00045 -1.12719 D18 1.11878 0.00000 0.00000 0.00092 0.00092 1.11970 D19 -3.12632 0.00002 0.00000 0.00106 0.00106 -3.12526 D20 -0.55195 0.00001 0.00000 0.00060 0.00060 -0.55134 D21 -2.72689 0.00001 0.00000 0.00050 0.00050 -2.72640 D22 1.55648 0.00001 0.00000 0.00062 0.00062 1.55711 D23 1.21293 0.00000 0.00000 -0.00019 -0.00019 1.21274 D24 -0.96201 0.00000 0.00000 -0.00029 -0.00029 -0.96231 D25 -2.96182 0.00000 0.00000 -0.00017 -0.00017 -2.96199 D26 3.00506 -0.00001 0.00000 -0.00041 -0.00041 3.00465 D27 0.83012 -0.00001 0.00000 -0.00052 -0.00052 0.82960 D28 -1.16969 0.00000 0.00000 -0.00039 -0.00039 -1.17008 D29 1.15219 0.00000 0.00000 0.00001 0.00001 1.15220 D30 -1.74034 0.00000 0.00000 0.00050 0.00050 -1.73984 D31 2.98673 0.00000 0.00000 0.00036 0.00036 2.98709 D32 0.09420 0.00001 0.00000 0.00085 0.00085 0.09506 D33 -0.58045 0.00000 0.00000 -0.00047 -0.00047 -0.58091 D34 2.81021 0.00000 0.00000 0.00003 0.00003 2.81024 D35 -0.99702 0.00000 0.00000 0.00037 0.00037 -0.99664 D36 3.03929 0.00001 0.00000 0.00059 0.00059 3.03989 D37 1.00129 0.00000 0.00000 0.00035 0.00035 1.00164 D38 -3.11132 0.00000 0.00000 0.00053 0.00053 -3.11079 D39 0.92499 0.00001 0.00000 0.00075 0.00075 0.92574 D40 -1.11301 0.00000 0.00000 0.00051 0.00051 -1.11251 D41 1.12655 0.00000 0.00000 0.00043 0.00043 1.12698 D42 -1.12032 0.00001 0.00000 0.00065 0.00065 -1.11967 D43 3.12486 0.00000 0.00000 0.00041 0.00041 3.12527 D44 2.72444 0.00000 0.00000 0.00020 0.00020 2.72464 D45 -1.55915 0.00000 0.00000 0.00027 0.00027 -1.55887 D46 0.54937 0.00000 0.00000 0.00036 0.00036 0.54973 D47 0.96101 0.00001 0.00000 -0.00029 -0.00029 0.96072 D48 2.96061 0.00000 0.00000 -0.00022 -0.00022 2.96039 D49 -1.21405 0.00000 0.00000 -0.00013 -0.00013 -1.21419 D50 -0.83032 -0.00001 0.00000 -0.00067 -0.00067 -0.83099 D51 1.16928 -0.00001 0.00000 -0.00060 -0.00060 1.16868 D52 -3.00539 -0.00001 0.00000 -0.00051 -0.00051 -3.00590 D53 0.00066 0.00001 0.00000 -0.00042 -0.00042 0.00024 D54 1.77157 0.00003 0.00000 0.00111 0.00111 1.77268 D55 -1.91823 0.00003 0.00000 0.00001 0.00001 -1.91822 D56 -1.77309 0.00000 0.00000 0.00052 0.00052 -1.77256 D57 -0.00218 0.00002 0.00000 0.00206 0.00206 -0.00012 D58 2.59121 0.00003 0.00000 0.00095 0.00095 2.59216 D59 1.91965 -0.00002 0.00000 -0.00116 -0.00116 1.91849 D60 -2.59263 0.00000 0.00000 0.00037 0.00037 -2.59226 D61 0.00076 0.00000 0.00000 -0.00074 -0.00074 0.00002 D62 2.15808 0.00001 0.00000 0.00125 0.00125 2.15933 D63 0.18381 0.00001 0.00000 0.00192 0.00192 0.18573 D64 -2.47330 -0.00001 0.00000 0.00025 0.00025 -2.47305 D65 -2.15864 0.00001 0.00000 -0.00082 -0.00081 -2.15945 D66 -0.18510 0.00000 0.00000 -0.00063 -0.00063 -0.18573 D67 2.47495 0.00000 0.00000 -0.00186 -0.00186 2.47309 D68 0.00150 0.00000 0.00000 -0.00044 -0.00044 0.00106 D69 2.16887 0.00000 0.00000 -0.00036 -0.00036 2.16851 D70 -2.09569 0.00000 0.00000 -0.00042 -0.00042 -2.09611 D71 -2.16592 0.00000 0.00000 -0.00028 -0.00028 -2.16620 D72 0.00146 0.00000 0.00000 -0.00020 -0.00020 0.00126 D73 2.02008 0.00000 0.00000 -0.00026 -0.00026 2.01982 D74 2.09883 0.00000 0.00000 -0.00036 -0.00036 2.09847 D75 -2.01698 0.00000 0.00000 -0.00028 -0.00028 -2.01726 D76 0.00164 0.00000 0.00000 -0.00034 -0.00034 0.00131 D77 -0.29679 0.00000 0.00000 -0.00231 -0.00231 -0.29910 D78 -2.37157 0.00000 0.00000 -0.00213 -0.00213 -2.37371 D79 1.78814 -0.00001 0.00000 -0.00250 -0.00250 1.78564 D80 0.29729 0.00000 0.00000 0.00181 0.00181 0.29910 D81 2.37183 0.00001 0.00000 0.00204 0.00203 2.37387 D82 -1.78767 0.00003 0.00000 0.00206 0.00206 -1.78561 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003020 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-3.686467D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668683 0.493476 0.076562 2 6 0 -1.345810 -0.166323 -1.094963 3 6 0 -1.346300 2.566461 -1.093129 4 6 0 -1.668798 1.904919 0.077518 5 1 0 -2.135477 -0.046759 0.896313 6 1 0 -2.135597 2.443952 0.898059 7 6 0 -3.170157 0.508977 -2.324301 8 6 0 -3.170509 1.892351 -2.323122 9 1 0 -1.483947 3.645412 -1.144897 10 1 0 -1.483066 -1.245244 -1.148334 11 6 0 -0.338588 1.979754 -2.059773 12 1 0 -0.510517 2.372879 -3.070819 13 1 0 0.658653 2.341262 -1.773393 14 6 0 -0.337741 0.422094 -2.060195 15 1 0 -0.507971 0.029322 -3.071655 16 1 0 0.659536 0.061559 -1.772704 17 1 0 -2.842326 2.547597 -3.118336 18 1 0 -2.841773 -0.144871 -3.120583 19 8 0 -4.234416 0.055696 -1.548434 20 8 0 -4.234887 2.343932 -1.546524 21 6 0 -5.032374 1.199291 -1.278015 22 1 0 -5.328862 1.198477 -0.225381 23 1 0 -5.922440 1.199586 -1.932024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382770 0.000000 3 C 2.401952 2.732785 0.000000 4 C 1.411443 2.401889 1.382771 0.000000 5 H 1.087080 2.145473 3.377810 2.167317 0.000000 6 H 2.167308 3.377786 2.145420 1.087082 2.490712 7 C 2.831750 2.301204 3.012554 3.157763 3.428084 8 C 3.157660 3.012646 2.301096 2.831671 3.898230 9 H 3.385379 3.814564 1.088927 2.134897 4.268859 10 H 2.134940 1.088925 3.814557 3.385370 2.458168 11 C 2.922687 2.559491 1.514632 2.518545 4.009240 12 H 3.844413 3.324044 2.155753 3.387127 4.922731 13 H 3.500448 3.281176 2.129157 3.005543 4.542811 14 C 2.518379 1.514632 2.559438 2.922379 3.491793 15 H 3.387324 2.155820 3.324822 3.844824 4.289445 16 H 3.004487 2.129008 3.280204 3.498919 3.866198 17 H 3.975453 3.701211 2.517919 3.464634 4.831949 18 H 3.464876 2.518234 3.701126 3.975595 4.079698 19 O 3.068428 2.932401 3.853889 3.556085 3.223791 20 O 3.555841 3.853836 2.932408 3.068397 4.011282 21 C 3.694248 3.935627 3.935794 3.694459 3.830451 22 H 3.739666 4.299250 4.299437 3.739903 3.606454 23 H 4.756833 4.848909 4.849036 4.757019 4.888145 6 7 8 9 10 6 H 0.000000 7 C 3.898467 0.000000 8 C 3.428019 1.383375 0.000000 9 H 2.458012 3.751203 2.702947 0.000000 10 H 4.268921 2.703047 3.751279 4.890657 0.000000 11 C 3.491918 3.201709 2.845482 2.218843 3.541350 12 H 4.289281 3.332432 2.804553 2.505211 4.211011 13 H 3.867174 4.280251 3.894381 2.585836 4.223823 14 C 4.008923 2.846028 3.202399 3.541375 2.218845 15 H 4.923234 2.806393 3.334709 4.212010 2.504893 16 H 4.541095 3.894995 4.280654 4.222874 2.586178 17 H 4.079417 2.212225 1.081396 2.635309 4.484879 18 H 4.832201 1.081396 2.212303 4.484782 2.635654 19 O 4.011750 1.392867 2.259500 4.540262 3.069601 20 O 3.223819 2.259568 1.392813 3.069661 4.540183 21 C 3.830900 2.244794 2.244799 4.311909 4.311630 22 H 3.606974 3.088832 3.088764 4.649341 4.649059 23 H 4.888558 2.864592 2.864613 5.128533 5.128294 11 12 13 14 15 11 C 0.000000 12 H 1.098327 0.000000 13 H 1.098722 1.746790 0.000000 14 C 1.557660 2.203809 2.181344 0.000000 15 H 2.203811 2.343559 2.896819 1.098316 0.000000 16 H 2.181314 2.897641 2.279703 1.098726 1.746821 17 H 2.776996 2.338828 3.756102 3.451141 3.434109 18 H 3.450404 3.431661 4.499862 2.777777 2.340805 19 O 4.375036 4.642673 5.405233 3.947179 4.025828 20 O 3.946795 4.024331 4.898796 4.375507 4.644711 21 C 4.822022 5.003863 5.825572 4.822387 5.005616 22 H 5.373846 5.717708 6.289088 5.374067 5.719194 23 H 5.639538 5.653528 6.681270 5.640016 5.655506 16 17 18 19 20 16 H 0.000000 17 H 4.500461 0.000000 18 H 3.757467 2.692469 0.000000 19 O 4.899091 3.257619 2.109818 0.000000 20 O 5.405160 2.109810 3.257693 2.288237 0.000000 21 C 5.825546 3.162440 3.162366 1.420448 1.420665 22 H 6.288696 4.046255 4.046280 2.062578 2.062588 23 H 6.681534 3.565329 3.565213 2.074862 2.075084 21 22 23 21 C 0.000000 22 H 1.093592 0.000000 23 H 1.104512 1.806922 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 0.813700 -0.705935 1.466730 2 6 0 1.102848 -1.366431 0.286818 3 6 0 1.102881 1.366354 0.287167 4 6 0 0.813855 0.705508 1.466914 5 1 0 0.370429 -1.245637 2.299782 6 1 0 0.370788 1.245075 2.300164 7 6 0 -0.755768 -0.691457 -0.890253 8 6 0 -0.755848 0.691918 -0.889823 9 1 0 0.963997 2.445302 0.238762 10 1 0 0.963937 -2.445355 0.237983 11 6 0 2.082457 0.778932 -0.707557 12 1 0 1.881773 1.171540 -1.713493 13 1 0 3.087537 1.140408 -0.449991 14 6 0 2.083023 -0.778728 -0.707150 15 1 0 1.883890 -1.172018 -1.713116 16 1 0 3.088046 -1.139294 -0.448078 17 1 0 -0.450412 1.346670 -1.694451 18 1 0 -0.450387 -1.345799 -1.695235 19 8 0 -1.797499 -1.144116 -0.084041 20 8 0 -1.797521 1.144121 -0.083374 21 6 0 -2.587206 -0.000225 0.208444 22 1 0 -2.853491 -0.000412 1.269121 23 1 0 -3.495598 -0.000118 -0.419863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532360 0.9989785 0.9273911 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 649.1295278116 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000466 0.000058 -0.000123 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586479 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000001572 -0.000000528 -0.000006558 2 6 0.000000610 -0.000002056 0.000007733 3 6 0.000003212 0.000001632 0.000001743 4 6 -0.000002131 0.000001990 0.000003084 5 1 -0.000001242 0.000000378 -0.000001128 6 1 -0.000000022 -0.000000957 -0.000000580 7 6 -0.000033463 0.000006938 0.000010771 8 6 -0.000015023 0.000003816 -0.000016135 9 1 0.000003800 0.000000915 -0.000000439 10 1 0.000000458 -0.000000191 0.000002884 11 6 -0.000002486 0.000001262 -0.000002130 12 1 0.000001727 0.000001262 -0.000000820 13 1 -0.000001546 0.000000144 0.000000847 14 6 -0.000001212 -0.000002058 -0.000000286 15 1 -0.000004747 0.000001764 -0.000001254 16 1 -0.000000277 -0.000002837 -0.000005325 17 1 -0.000003955 0.000001060 -0.000001258 18 1 0.000001187 0.000006264 -0.000001720 19 8 0.000053061 -0.000042886 0.000015121 20 8 -0.000007415 -0.000047359 0.000014933 21 6 0.000009988 0.000067298 -0.000020750 22 1 0.000000893 -0.000008967 0.000000532 23 1 0.000000157 0.000013116 0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067298 RMS 0.000014659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047497 RMS 0.000006709 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03876 0.00037 0.00151 0.00343 0.00588 Eigenvalues --- 0.01344 0.01442 0.01481 0.01601 0.02300 Eigenvalues --- 0.02439 0.02544 0.02823 0.03214 0.03490 Eigenvalues --- 0.03622 0.04078 0.04362 0.04668 0.05177 Eigenvalues --- 0.05193 0.05471 0.07098 0.07199 0.07505 Eigenvalues --- 0.07519 0.07947 0.08524 0.09174 0.09500 Eigenvalues --- 0.09719 0.10171 0.10656 0.11052 0.11803 Eigenvalues --- 0.11868 0.12682 0.14573 0.18610 0.18968 Eigenvalues --- 0.23284 0.25513 0.25817 0.25892 0.28657 Eigenvalues --- 0.29235 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31984 0.32757 0.33975 0.35265 0.35274 Eigenvalues --- 0.35974 0.36066 0.37416 0.38792 0.39117 Eigenvalues --- 0.41570 0.41614 0.43845 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D64 1 0.56679 0.55725 0.17487 -0.17341 -0.15665 D67 R12 D3 D33 D56 1 0.15417 -0.12293 -0.11839 0.11644 0.11333 RFO step: Lambda0=9.998365955D-10 Lambda=-4.41614498D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224049 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61306 0.00000 0.00000 -0.00018 -0.00018 2.61288 R2 2.66724 0.00000 0.00000 0.00000 0.00000 2.66724 R3 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R4 4.34865 -0.00001 0.00000 0.00412 0.00412 4.35276 R5 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05776 R6 2.86224 0.00000 0.00000 -0.00009 -0.00009 2.86215 R7 2.61306 0.00000 0.00000 0.00018 0.00018 2.61324 R8 4.34844 0.00000 0.00000 -0.00454 -0.00454 4.34390 R9 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R10 2.86224 0.00000 0.00000 0.00007 0.00007 2.86231 R11 2.05429 0.00000 0.00000 -0.00004 -0.00004 2.05425 R12 2.61420 0.00000 0.00000 0.00015 0.00015 2.61435 R13 2.04354 0.00000 0.00000 -0.00006 -0.00006 2.04349 R14 2.63214 -0.00002 0.00000 -0.00034 -0.00034 2.63180 R15 2.04354 0.00000 0.00000 0.00011 0.00011 2.04366 R16 2.63204 -0.00002 0.00000 0.00057 0.00057 2.63261 R17 2.07554 0.00000 0.00000 -0.00004 -0.00004 2.07550 R18 2.07628 0.00000 0.00000 -0.00001 -0.00001 2.07627 R19 2.94355 0.00000 0.00000 -0.00003 -0.00003 2.94352 R20 2.07552 0.00000 0.00000 0.00004 0.00004 2.07555 R21 2.07629 0.00000 0.00000 0.00001 0.00001 2.07631 R22 2.68426 0.00004 0.00000 0.00084 0.00084 2.68510 R23 2.68467 -0.00005 0.00000 -0.00120 -0.00120 2.68347 R24 2.06659 0.00000 0.00000 -0.00012 -0.00012 2.06647 R25 2.08722 0.00000 0.00000 0.00006 0.00006 2.08729 A1 2.06889 0.00000 0.00000 0.00033 0.00033 2.06922 A2 2.09673 0.00000 0.00000 -0.00020 -0.00020 2.09653 A3 2.09026 0.00000 0.00000 -0.00007 -0.00007 2.09019 A4 1.69861 0.00000 0.00000 -0.00124 -0.00124 1.69737 A5 2.07701 0.00000 0.00000 0.00011 0.00011 2.07712 A6 2.10592 0.00000 0.00000 0.00071 0.00071 2.10663 A7 1.73620 0.00000 0.00000 0.00038 0.00038 1.73657 A8 1.64406 0.00000 0.00000 -0.00121 -0.00121 1.64285 A9 2.02370 0.00000 0.00000 0.00005 0.00005 2.02375 A10 1.69863 0.00000 0.00000 0.00073 0.00073 1.69936 A11 2.07693 0.00000 0.00000 -0.00009 -0.00009 2.07685 A12 2.10615 0.00000 0.00000 -0.00058 -0.00058 2.10557 A13 1.73620 0.00000 0.00000 -0.00014 -0.00014 1.73605 A14 1.64368 0.00000 0.00000 0.00139 0.00139 1.64508 A15 2.02369 0.00000 0.00000 -0.00016 -0.00016 2.02353 A16 2.06897 0.00000 0.00000 -0.00031 -0.00031 2.06867 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09664 0.00000 0.00000 0.00018 0.00018 2.09681 A19 1.86837 0.00000 0.00000 -0.00101 -0.00101 1.86736 A20 1.54599 0.00000 0.00000 -0.00133 -0.00133 1.54466 A21 1.78511 -0.00001 0.00000 -0.00026 -0.00026 1.78485 A22 2.22099 -0.00001 0.00000 0.00043 0.00043 2.22142 A23 1.90155 0.00001 0.00000 0.00032 0.00031 1.90187 A24 2.03245 0.00000 0.00000 0.00070 0.00070 2.03315 A25 1.86837 0.00000 0.00000 0.00102 0.00102 1.86939 A26 1.54577 0.00001 0.00000 0.00174 0.00174 1.54751 A27 1.78524 -0.00001 0.00000 -0.00090 -0.00089 1.78434 A28 2.22084 0.00000 0.00000 -0.00040 -0.00040 2.22044 A29 1.90169 0.00000 0.00000 -0.00068 -0.00068 1.90101 A30 2.03251 0.00000 0.00000 -0.00001 -0.00001 2.03250 A31 1.92271 0.00000 0.00000 0.00013 0.00013 1.92284 A32 1.88606 0.00000 0.00000 -0.00034 -0.00034 1.88572 A33 1.96914 0.00000 0.00000 0.00006 0.00006 1.96920 A34 1.83822 0.00000 0.00000 0.00018 0.00018 1.83840 A35 1.93667 0.00000 0.00000 -0.00008 -0.00007 1.93660 A36 1.90562 0.00000 0.00000 0.00004 0.00004 1.90566 A37 1.96921 0.00000 0.00000 -0.00002 -0.00002 1.96918 A38 1.92281 0.00000 0.00000 -0.00023 -0.00023 1.92259 A39 1.88586 0.00000 0.00000 0.00036 0.00036 1.88622 A40 1.93668 0.00000 0.00000 0.00002 0.00002 1.93670 A41 1.90558 0.00000 0.00000 0.00006 0.00006 1.90564 A42 1.83827 0.00000 0.00000 -0.00019 -0.00019 1.83809 A43 1.84759 -0.00002 0.00000 -0.00124 -0.00124 1.84635 A44 1.84744 0.00000 0.00000 -0.00038 -0.00039 1.84706 A45 1.87271 0.00001 0.00000 -0.00025 -0.00025 1.87245 A46 1.91235 -0.00001 0.00000 -0.00061 -0.00061 1.91174 A47 1.91791 0.00001 0.00000 -0.00001 -0.00001 1.91790 A48 1.91210 0.00000 0.00000 0.00057 0.00058 1.91267 A49 1.91796 -0.00001 0.00000 -0.00006 -0.00006 1.91790 A50 1.92994 0.00000 0.00000 0.00034 0.00034 1.93028 D1 -1.15235 0.00000 0.00000 0.00037 0.00037 -1.15198 D2 -2.98726 0.00000 0.00000 0.00065 0.00065 -2.98661 D3 0.58114 0.00000 0.00000 -0.00167 -0.00167 0.57946 D4 1.73978 0.00000 0.00000 0.00063 0.00063 1.74042 D5 -0.09513 0.00000 0.00000 0.00092 0.00092 -0.09421 D6 -2.80992 0.00000 0.00000 -0.00141 -0.00141 -2.81132 D7 0.00022 0.00000 0.00000 0.00035 0.00035 0.00057 D8 2.89319 0.00000 0.00000 -0.00022 -0.00022 2.89297 D9 -2.89287 0.00000 0.00000 0.00011 0.00011 -2.89276 D10 0.00011 0.00000 0.00000 -0.00047 -0.00047 -0.00036 D11 0.99627 0.00000 0.00000 0.00121 0.00121 0.99748 D12 -3.04002 0.00000 0.00000 0.00096 0.00096 -3.03907 D13 -1.00180 0.00000 0.00000 0.00135 0.00135 -1.00045 D14 3.11050 0.00000 0.00000 0.00108 0.00108 3.11157 D15 -0.92580 0.00000 0.00000 0.00083 0.00083 -0.92497 D16 1.11242 0.00000 0.00000 0.00122 0.00122 1.11365 D17 -1.12719 0.00000 0.00000 0.00092 0.00092 -1.12627 D18 1.11970 0.00000 0.00000 0.00067 0.00067 1.12037 D19 -3.12526 0.00000 0.00000 0.00107 0.00107 -3.12419 D20 -0.55134 0.00000 0.00000 0.00404 0.00405 -0.54730 D21 -2.72640 0.00000 0.00000 0.00421 0.00421 -2.72218 D22 1.55711 0.00000 0.00000 0.00436 0.00436 1.56146 D23 1.21274 0.00000 0.00000 0.00197 0.00197 1.21471 D24 -0.96231 0.00000 0.00000 0.00214 0.00214 -0.96017 D25 -2.96199 0.00000 0.00000 0.00228 0.00228 -2.95971 D26 3.00465 0.00000 0.00000 0.00178 0.00178 3.00643 D27 0.82960 0.00000 0.00000 0.00195 0.00195 0.83155 D28 -1.17008 0.00000 0.00000 0.00209 0.00209 -1.16799 D29 1.15220 0.00000 0.00000 0.00068 0.00068 1.15288 D30 -1.73984 0.00000 0.00000 0.00129 0.00129 -1.73855 D31 2.98709 0.00000 0.00000 0.00093 0.00093 2.98803 D32 0.09506 0.00000 0.00000 0.00154 0.00154 0.09659 D33 -0.58091 0.00000 0.00000 -0.00129 -0.00129 -0.58220 D34 2.81024 0.00000 0.00000 -0.00069 -0.00069 2.80955 D35 -0.99664 0.00000 0.00000 0.00101 0.00101 -0.99563 D36 3.03989 0.00000 0.00000 0.00056 0.00056 3.04045 D37 1.00164 0.00000 0.00000 0.00025 0.00025 1.00188 D38 -3.11079 0.00000 0.00000 0.00094 0.00094 -3.10985 D39 0.92574 0.00000 0.00000 0.00049 0.00049 0.92623 D40 -1.11251 0.00000 0.00000 0.00018 0.00017 -1.11233 D41 1.12698 0.00000 0.00000 0.00081 0.00081 1.12780 D42 -1.11967 0.00000 0.00000 0.00037 0.00036 -1.11930 D43 3.12527 0.00000 0.00000 0.00005 0.00005 3.12531 D44 2.72464 0.00000 0.00000 0.00373 0.00373 2.72837 D45 -1.55887 0.00000 0.00000 0.00383 0.00383 -1.55504 D46 0.54973 0.00000 0.00000 0.00369 0.00369 0.55342 D47 0.96072 0.00000 0.00000 0.00212 0.00212 0.96284 D48 2.96039 0.00000 0.00000 0.00222 0.00222 2.96261 D49 -1.21419 0.00000 0.00000 0.00207 0.00207 -1.21211 D50 -0.83099 0.00000 0.00000 0.00159 0.00159 -0.82940 D51 1.16868 0.00000 0.00000 0.00169 0.00169 1.17037 D52 -3.00590 0.00000 0.00000 0.00155 0.00155 -3.00435 D53 0.00024 0.00000 0.00000 -0.00138 -0.00138 -0.00114 D54 1.77268 0.00000 0.00000 0.00163 0.00163 1.77431 D55 -1.91822 0.00001 0.00000 -0.00053 -0.00053 -1.91875 D56 -1.77256 -0.00001 0.00000 0.00104 0.00104 -1.77152 D57 -0.00012 0.00000 0.00000 0.00405 0.00405 0.00393 D58 2.59216 0.00001 0.00000 0.00189 0.00189 2.59405 D59 1.91849 -0.00001 0.00000 -0.00202 -0.00202 1.91647 D60 -2.59226 -0.00001 0.00000 0.00099 0.00099 -2.59126 D61 0.00002 0.00000 0.00000 -0.00116 -0.00117 -0.00114 D62 2.15933 0.00000 0.00000 0.00347 0.00347 2.16280 D63 0.18573 0.00000 0.00000 0.00461 0.00460 0.19033 D64 -2.47305 0.00000 0.00000 0.00200 0.00200 -2.47105 D65 -2.15945 0.00000 0.00000 -0.00342 -0.00342 -2.16287 D66 -0.18573 -0.00001 0.00000 -0.00295 -0.00295 -0.18869 D67 2.47309 0.00000 0.00000 -0.00495 -0.00496 2.46814 D68 0.00106 0.00000 0.00000 -0.00469 -0.00469 -0.00363 D69 2.16851 0.00000 0.00000 -0.00499 -0.00499 2.16352 D70 -2.09611 0.00000 0.00000 -0.00517 -0.00517 -2.10128 D71 -2.16620 0.00000 0.00000 -0.00485 -0.00485 -2.17104 D72 0.00126 0.00000 0.00000 -0.00515 -0.00515 -0.00390 D73 2.01982 0.00000 0.00000 -0.00533 -0.00533 2.01449 D74 2.09847 0.00000 0.00000 -0.00505 -0.00505 2.09342 D75 -2.01726 0.00000 0.00000 -0.00535 -0.00535 -2.02261 D76 0.00131 0.00000 0.00000 -0.00553 -0.00553 -0.00422 D77 -0.29910 -0.00001 0.00000 -0.00647 -0.00647 -0.30557 D78 -2.37371 -0.00001 0.00000 -0.00668 -0.00668 -2.38038 D79 1.78564 -0.00001 0.00000 -0.00670 -0.00670 1.77894 D80 0.29910 0.00001 0.00000 0.00587 0.00587 0.30497 D81 2.37387 0.00000 0.00000 0.00532 0.00532 2.37919 D82 -1.78561 0.00000 0.00000 0.00607 0.00607 -1.77954 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.010730 0.001800 NO RMS Displacement 0.002241 0.001200 NO Predicted change in Energy=-2.208342D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666921 0.493279 0.076983 2 6 0 -1.343555 -0.166841 -1.094115 3 6 0 -1.347587 2.565974 -1.093775 4 6 0 -1.668733 1.904719 0.077517 5 1 0 -2.132731 -0.047206 0.897135 6 1 0 -2.136202 2.443421 0.897870 7 6 0 -3.171150 0.508463 -2.322705 8 6 0 -3.170022 1.891918 -2.321934 9 1 0 -1.485676 3.644868 -1.145723 10 1 0 -1.480155 -1.245859 -1.147113 11 6 0 -0.338365 1.979930 -2.059305 12 1 0 -0.508181 2.374222 -3.070231 13 1 0 0.658370 2.340773 -1.770366 14 6 0 -0.338094 0.422287 -2.061556 15 1 0 -0.511709 0.030739 -3.072936 16 1 0 0.660001 0.060982 -1.777866 17 1 0 -2.843403 2.546274 -3.118606 18 1 0 -2.842740 -0.146324 -3.118164 19 8 0 -4.234087 0.056194 -1.544763 20 8 0 -4.233750 2.344065 -1.544233 21 6 0 -5.033043 1.200719 -1.278937 22 1 0 -5.334540 1.200062 -0.227795 23 1 0 -5.919777 1.201143 -1.937511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382677 0.000000 3 C 2.401814 2.732818 0.000000 4 C 1.411441 2.402046 1.382866 0.000000 5 H 1.087084 2.145270 3.377703 2.167274 0.000000 6 H 2.167287 3.377834 2.145596 1.087063 2.490630 7 C 2.832214 2.303383 3.011479 3.157191 3.428476 8 C 3.157579 3.013638 2.298694 2.830441 3.898535 9 H 3.385317 3.814707 1.088935 2.134934 4.268882 10 H 2.134923 1.088920 3.814510 3.385473 2.457961 11 C 2.922143 2.559419 1.514670 2.518243 4.008686 12 H 3.845202 3.325641 2.155864 3.387571 4.923664 13 H 3.497558 3.279199 2.128934 3.003369 4.539631 14 C 2.518764 1.514584 2.559506 2.922985 3.492133 15 H 3.386805 2.155630 3.323129 3.843938 4.288968 16 H 3.006978 2.129239 3.282283 3.502117 3.868680 17 H 3.976265 3.702581 2.517497 3.465061 4.832946 18 H 3.464189 2.518879 3.700026 3.974601 4.078794 19 O 3.067808 2.933940 3.851528 3.553855 3.223237 20 O 3.555609 3.854930 2.929521 3.066335 4.011574 21 C 3.697265 3.939125 3.934564 3.695154 3.834634 22 H 3.747513 4.306610 4.302490 3.745383 3.615622 23 H 4.758786 4.850207 4.845573 4.756757 4.892373 6 7 8 9 10 6 H 0.000000 7 C 3.897087 0.000000 8 C 3.426379 1.383456 0.000000 9 H 2.458237 3.750086 2.700616 0.000000 10 H 4.268857 2.705388 3.752533 4.890730 0.000000 11 C 3.491694 3.203009 2.845171 2.218777 3.541397 12 H 4.289646 3.336354 2.806771 2.504749 4.212849 13 H 3.865185 4.281082 3.893878 2.586074 4.222045 14 C 4.009536 2.846372 3.201161 3.541288 2.218833 15 H 4.922125 2.804228 3.330858 4.210069 2.505271 16 H 4.544704 3.895486 4.279885 4.224662 2.585721 17 H 4.079557 2.212138 1.081456 2.634880 4.486146 18 H 4.830580 1.081367 2.212584 4.483891 2.636410 19 O 4.008296 1.392686 2.259671 4.537795 3.072069 20 O 3.220783 2.259330 1.393116 3.066400 4.541755 21 C 3.830729 2.243951 2.244203 4.309922 4.315800 22 H 3.611430 3.089856 3.090181 4.651174 4.656603 23 H 4.888566 2.860617 2.861137 5.124449 5.130574 11 12 13 14 15 11 C 0.000000 12 H 1.098305 0.000000 13 H 1.098715 1.746886 0.000000 14 C 1.557645 2.203725 2.181358 0.000000 15 H 2.203824 2.343486 2.898626 1.098336 0.000000 16 H 2.181354 2.895848 2.279804 1.098734 1.746719 17 H 2.778142 2.342051 3.757978 3.450398 3.430276 18 H 3.451671 3.435930 4.501109 2.777227 2.338183 19 O 4.375176 4.645716 5.404289 3.947133 4.023935 20 O 3.946126 4.026095 4.897345 4.374584 4.641335 21 C 4.822462 5.006018 5.825239 4.822965 5.002973 22 H 5.378139 5.722921 6.292513 5.378855 5.720300 23 H 5.636799 5.651950 6.678228 5.637126 5.648561 16 17 18 19 20 16 H 0.000000 17 H 4.499789 0.000000 18 H 3.756138 2.692598 0.000000 19 O 4.899639 3.257527 2.110083 0.000000 20 O 5.405169 2.110119 3.257944 2.287871 0.000000 21 C 5.827408 3.160605 3.161440 1.420891 1.420032 22 H 6.295613 4.046583 4.046733 2.062483 2.062399 23 H 6.679741 3.559276 3.560585 2.075262 2.074518 21 22 23 21 C 0.000000 22 H 1.093527 0.000000 23 H 1.104544 1.807106 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 0.815100 -0.707147 1.466099 2 6 0 1.105491 -1.366684 0.286066 3 6 0 1.100551 1.366130 0.287646 4 6 0 0.812829 0.704292 1.467266 5 1 0 0.372816 -1.248124 2.298854 6 1 0 0.368530 1.242502 2.300713 7 6 0 -0.756294 -0.691521 -0.890150 8 6 0 -0.755610 0.691935 -0.888842 9 1 0 0.960688 2.444996 0.240062 10 1 0 0.967811 -2.445727 0.236501 11 6 0 2.082304 0.780825 -0.706238 12 1 0 1.883878 1.175465 -1.711803 13 1 0 3.086680 1.141898 -0.445410 14 6 0 2.083035 -0.776817 -0.709138 15 1 0 1.881062 -1.168017 -1.715373 16 1 0 3.088864 -1.137889 -0.453893 17 1 0 -0.451836 1.346725 -1.694149 18 1 0 -0.450256 -1.345873 -1.694836 19 8 0 -1.796689 -1.144472 -0.082692 20 8 0 -1.797106 1.143399 -0.081228 21 6 0 -2.588205 -0.000332 0.206060 22 1 0 -2.859900 -0.001516 1.265296 23 1 0 -3.493182 0.000049 -0.427213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536801 0.9990263 0.9273691 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 649.1517712113 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000427 0.000005 -0.000239 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586027 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000012091 -0.000005175 0.000004032 2 6 -0.000030632 0.000017676 -0.000026071 3 6 0.000034368 0.000006774 0.000038844 4 6 -0.000015780 0.000001820 -0.000026116 5 1 0.000005043 0.000000634 0.000001261 6 1 0.000005609 0.000002837 0.000001451 7 6 0.000089027 -0.000003237 -0.000006779 8 6 -0.000049931 -0.000059076 -0.000010352 9 1 -0.000015742 -0.000003467 -0.000004585 10 1 0.000006807 -0.000001946 0.000009480 11 6 -0.000004555 -0.000001446 -0.000001805 12 1 -0.000004657 0.000000351 -0.000000744 13 1 0.000001389 -0.000000422 -0.000005993 14 6 0.000003484 -0.000008375 -0.000002339 15 1 0.000004449 -0.000001281 -0.000000424 16 1 -0.000001512 0.000001772 0.000004312 17 1 0.000028498 -0.000006370 0.000013402 18 1 -0.000018782 -0.000004195 -0.000010030 19 8 -0.000098273 0.000151033 -0.000019037 20 8 0.000076199 0.000158563 0.000001777 21 6 -0.000014470 -0.000224850 0.000022568 22 1 0.000000516 0.000025129 0.000007087 23 1 -0.000013143 -0.000046750 0.000010063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224850 RMS 0.000045089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153974 RMS 0.000019397 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03871 0.00060 0.00173 0.00364 0.00565 Eigenvalues --- 0.01343 0.01440 0.01480 0.01602 0.02299 Eigenvalues --- 0.02439 0.02544 0.02815 0.03214 0.03492 Eigenvalues --- 0.03623 0.04078 0.04362 0.04663 0.05171 Eigenvalues --- 0.05193 0.05468 0.07042 0.07198 0.07503 Eigenvalues --- 0.07511 0.07949 0.08524 0.09167 0.09489 Eigenvalues --- 0.09703 0.10195 0.10656 0.11056 0.11803 Eigenvalues --- 0.11868 0.12682 0.14573 0.18607 0.18956 Eigenvalues --- 0.23226 0.25513 0.25824 0.25891 0.28657 Eigenvalues --- 0.29216 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31981 0.32763 0.33979 0.35264 0.35274 Eigenvalues --- 0.35974 0.36066 0.37435 0.38792 0.39123 Eigenvalues --- 0.41570 0.41615 0.43844 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D64 1 0.56625 0.55760 0.17554 -0.17290 -0.15587 D67 R12 D3 D33 D56 1 0.15269 -0.12272 -0.11868 0.11639 0.11374 RFO step: Lambda0=3.190220345D-10 Lambda=-9.89500432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00156125 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 0.00000 0.00000 0.00017 0.00017 2.61305 R2 2.66724 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R4 4.35276 -0.00001 0.00000 -0.00413 -0.00413 4.34863 R5 2.05776 0.00000 0.00000 0.00001 0.00001 2.05777 R6 2.86215 0.00000 0.00000 0.00008 0.00008 2.86223 R7 2.61324 -0.00002 0.00000 -0.00018 -0.00018 2.61306 R8 4.34390 0.00001 0.00000 0.00421 0.00421 4.34811 R9 2.05779 0.00000 0.00000 -0.00001 -0.00001 2.05777 R10 2.86231 0.00000 0.00000 -0.00007 -0.00007 2.86224 R11 2.05425 0.00000 0.00000 0.00003 0.00003 2.05428 R12 2.61435 -0.00002 0.00000 -0.00011 -0.00011 2.61424 R13 2.04349 0.00000 0.00000 0.00007 0.00007 2.04355 R14 2.63180 0.00001 0.00000 0.00034 0.00034 2.63214 R15 2.04366 0.00000 0.00000 -0.00010 -0.00010 2.04356 R16 2.63261 0.00003 0.00000 -0.00045 -0.00045 2.63216 R17 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R18 2.07627 0.00000 0.00000 0.00001 0.00001 2.07629 R19 2.94352 0.00000 0.00000 0.00003 0.00003 2.94356 R20 2.07555 0.00000 0.00000 -0.00003 -0.00003 2.07552 R21 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R22 2.68510 -0.00013 0.00000 -0.00076 -0.00076 2.68433 R23 2.68347 0.00015 0.00000 0.00098 0.00098 2.68445 R24 2.06647 0.00001 0.00000 0.00008 0.00008 2.06654 R25 2.08729 0.00001 0.00000 -0.00002 -0.00002 2.08726 A1 2.06922 0.00000 0.00000 -0.00028 -0.00028 2.06894 A2 2.09653 0.00000 0.00000 0.00015 0.00015 2.09668 A3 2.09019 0.00000 0.00000 0.00005 0.00005 2.09024 A4 1.69737 0.00000 0.00000 0.00107 0.00108 1.69844 A5 2.07712 0.00000 0.00000 -0.00016 -0.00016 2.07696 A6 2.10663 0.00000 0.00000 -0.00056 -0.00056 2.10607 A7 1.73657 0.00000 0.00000 -0.00027 -0.00027 1.73630 A8 1.64285 0.00000 0.00000 0.00107 0.00107 1.64391 A9 2.02375 0.00000 0.00000 -0.00006 -0.00006 2.02369 A10 1.69936 0.00000 0.00000 -0.00080 -0.00080 1.69856 A11 2.07685 0.00000 0.00000 0.00011 0.00011 2.07695 A12 2.10557 0.00000 0.00000 0.00050 0.00050 2.10607 A13 1.73605 0.00000 0.00000 0.00014 0.00014 1.73619 A14 1.64508 0.00000 0.00000 -0.00114 -0.00114 1.64394 A15 2.02353 0.00000 0.00000 0.00015 0.00015 2.02368 A16 2.06867 0.00000 0.00000 0.00026 0.00026 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09681 0.00000 0.00000 -0.00014 -0.00014 2.09668 A19 1.86736 0.00000 0.00000 0.00097 0.00097 1.86833 A20 1.54466 0.00001 0.00000 0.00133 0.00133 1.54599 A21 1.78485 0.00001 0.00000 0.00003 0.00003 1.78488 A22 2.22142 0.00001 0.00000 -0.00048 -0.00048 2.22094 A23 1.90187 -0.00002 0.00000 -0.00033 -0.00033 1.90154 A24 2.03315 0.00000 0.00000 -0.00050 -0.00050 2.03265 A25 1.86939 0.00001 0.00000 -0.00096 -0.00096 1.86843 A26 1.54751 -0.00001 0.00000 -0.00149 -0.00149 1.54602 A27 1.78434 -0.00001 0.00000 0.00049 0.00049 1.78483 A28 2.22044 -0.00001 0.00000 0.00043 0.00043 2.22087 A29 1.90101 0.00001 0.00000 0.00054 0.00054 1.90155 A30 2.03250 0.00000 0.00000 0.00015 0.00015 2.03265 A31 1.92284 0.00000 0.00000 -0.00011 -0.00011 1.92273 A32 1.88572 0.00000 0.00000 0.00026 0.00026 1.88598 A33 1.96920 0.00000 0.00000 -0.00003 -0.00003 1.96917 A34 1.83840 0.00000 0.00000 -0.00015 -0.00015 1.83824 A35 1.93660 0.00000 0.00000 0.00007 0.00007 1.93666 A36 1.90566 0.00000 0.00000 -0.00004 -0.00004 1.90563 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92259 0.00000 0.00000 0.00016 0.00016 1.92275 A39 1.88622 0.00000 0.00000 -0.00026 -0.00026 1.88596 A40 1.93670 0.00000 0.00000 -0.00003 -0.00003 1.93667 A41 1.90564 0.00000 0.00000 -0.00003 -0.00003 1.90562 A42 1.83809 0.00000 0.00000 0.00016 0.00016 1.83825 A43 1.84635 0.00006 0.00000 0.00085 0.00085 1.84720 A44 1.84706 -0.00003 0.00000 0.00010 0.00010 1.84716 A45 1.87245 -0.00002 0.00000 0.00013 0.00013 1.87258 A46 1.91174 0.00003 0.00000 0.00050 0.00050 1.91224 A47 1.91790 -0.00003 0.00000 0.00003 0.00003 1.91793 A48 1.91267 -0.00002 0.00000 -0.00050 -0.00049 1.91218 A49 1.91790 0.00005 0.00000 0.00007 0.00007 1.91796 A50 1.93028 -0.00001 0.00000 -0.00022 -0.00022 1.93006 D1 -1.15198 0.00000 0.00000 -0.00033 -0.00033 -1.15231 D2 -2.98661 0.00000 0.00000 -0.00062 -0.00062 -2.98723 D3 0.57946 0.00001 0.00000 0.00148 0.00148 0.58094 D4 1.74042 0.00000 0.00000 -0.00067 -0.00067 1.73974 D5 -0.09421 0.00000 0.00000 -0.00096 -0.00096 -0.09518 D6 -2.81132 0.00000 0.00000 0.00113 0.00113 -2.81019 D7 0.00057 0.00000 0.00000 -0.00053 -0.00053 0.00004 D8 2.89297 0.00000 0.00000 0.00004 0.00004 2.89301 D9 -2.89276 0.00000 0.00000 -0.00020 -0.00020 -2.89296 D10 -0.00036 0.00000 0.00000 0.00037 0.00037 0.00001 D11 0.99748 -0.00001 0.00000 -0.00093 -0.00093 0.99655 D12 -3.03907 0.00000 0.00000 -0.00074 -0.00074 -3.03981 D13 -1.00045 0.00001 0.00000 -0.00094 -0.00094 -1.00139 D14 3.11157 -0.00001 0.00000 -0.00087 -0.00087 3.11070 D15 -0.92497 0.00000 0.00000 -0.00069 -0.00068 -0.92566 D16 1.11365 0.00001 0.00000 -0.00089 -0.00089 1.11276 D17 -1.12627 -0.00001 0.00000 -0.00074 -0.00074 -1.12701 D18 1.12037 0.00000 0.00000 -0.00055 -0.00055 1.11982 D19 -3.12419 0.00001 0.00000 -0.00075 -0.00075 -3.12494 D20 -0.54730 0.00000 0.00000 -0.00320 -0.00320 -0.55049 D21 -2.72218 0.00000 0.00000 -0.00328 -0.00328 -2.72546 D22 1.56146 0.00000 0.00000 -0.00341 -0.00341 1.55806 D23 1.21471 0.00000 0.00000 -0.00138 -0.00138 1.21334 D24 -0.96017 0.00000 0.00000 -0.00146 -0.00146 -0.96163 D25 -2.95971 0.00000 0.00000 -0.00159 -0.00159 -2.96130 D26 3.00643 0.00001 0.00000 -0.00114 -0.00114 3.00529 D27 0.83155 0.00000 0.00000 -0.00123 -0.00123 0.83032 D28 -1.16799 0.00000 0.00000 -0.00136 -0.00136 -1.16935 D29 1.15288 0.00000 0.00000 -0.00051 -0.00051 1.15237 D30 -1.73855 0.00000 0.00000 -0.00110 -0.00110 -1.73966 D31 2.98803 0.00000 0.00000 -0.00080 -0.00080 2.98722 D32 0.09659 -0.00001 0.00000 -0.00140 -0.00140 0.09520 D33 -0.58220 0.00000 0.00000 0.00123 0.00123 -0.58098 D34 2.80955 0.00000 0.00000 0.00063 0.00063 2.81018 D35 -0.99563 -0.00001 0.00000 -0.00083 -0.00083 -0.99646 D36 3.04045 0.00000 0.00000 -0.00052 -0.00052 3.03993 D37 1.00188 0.00000 0.00000 -0.00037 -0.00037 1.00151 D38 -3.10985 0.00000 0.00000 -0.00076 -0.00076 -3.11061 D39 0.92623 0.00001 0.00000 -0.00045 -0.00045 0.92578 D40 -1.11233 0.00001 0.00000 -0.00030 -0.00030 -1.11264 D41 1.12780 0.00000 0.00000 -0.00068 -0.00068 1.12712 D42 -1.11930 0.00001 0.00000 -0.00037 -0.00037 -1.11968 D43 3.12531 0.00001 0.00000 -0.00022 -0.00022 3.12509 D44 2.72837 0.00000 0.00000 -0.00298 -0.00298 2.72539 D45 -1.55504 0.00000 0.00000 -0.00308 -0.00308 -1.55812 D46 0.55342 0.00000 0.00000 -0.00296 -0.00296 0.55045 D47 0.96284 0.00000 0.00000 -0.00142 -0.00142 0.96142 D48 2.96261 0.00000 0.00000 -0.00152 -0.00152 2.96109 D49 -1.21211 0.00000 0.00000 -0.00141 -0.00141 -1.21352 D50 -0.82940 0.00000 0.00000 -0.00102 -0.00102 -0.83042 D51 1.17037 0.00000 0.00000 -0.00112 -0.00112 1.16925 D52 -3.00435 0.00001 0.00000 -0.00101 -0.00101 -3.00536 D53 -0.00114 0.00000 0.00000 0.00109 0.00109 -0.00005 D54 1.77431 -0.00001 0.00000 -0.00151 -0.00151 1.77280 D55 -1.91875 0.00001 0.00000 0.00074 0.00074 -1.91802 D56 -1.77152 -0.00001 0.00000 -0.00128 -0.00128 -1.77280 D57 0.00393 -0.00002 0.00000 -0.00388 -0.00388 0.00005 D58 2.59405 0.00000 0.00000 -0.00163 -0.00163 2.59243 D59 1.91647 0.00000 0.00000 0.00144 0.00144 1.91791 D60 -2.59126 -0.00001 0.00000 -0.00116 -0.00116 -2.59243 D61 -0.00114 0.00001 0.00000 0.00109 0.00109 -0.00005 D62 2.16280 0.00000 0.00000 -0.00194 -0.00194 2.16086 D63 0.19033 0.00000 0.00000 -0.00292 -0.00292 0.18742 D64 -2.47105 0.00001 0.00000 -0.00053 -0.00053 -2.47158 D65 -2.16287 0.00000 0.00000 0.00201 0.00201 -2.16086 D66 -0.18869 0.00001 0.00000 0.00136 0.00136 -0.18732 D67 2.46814 0.00002 0.00000 0.00342 0.00342 2.47156 D68 -0.00363 0.00000 0.00000 0.00366 0.00366 0.00003 D69 2.16352 0.00000 0.00000 0.00385 0.00385 2.16737 D70 -2.10128 0.00000 0.00000 0.00401 0.00401 -2.09726 D71 -2.17104 0.00000 0.00000 0.00377 0.00377 -2.16727 D72 -0.00390 0.00000 0.00000 0.00396 0.00396 0.00007 D73 2.01449 0.00000 0.00000 0.00412 0.00412 2.01862 D74 2.09342 0.00000 0.00000 0.00394 0.00394 2.09737 D75 -2.02261 0.00000 0.00000 0.00413 0.00413 -2.01848 D76 -0.00422 0.00000 0.00000 0.00429 0.00429 0.00007 D77 -0.30557 0.00001 0.00000 0.00378 0.00378 -0.30179 D78 -2.38038 0.00002 0.00000 0.00402 0.00402 -2.37636 D79 1.77894 0.00003 0.00000 0.00395 0.00395 1.78289 D80 0.30497 -0.00001 0.00000 -0.00322 -0.00322 0.30175 D81 2.37919 0.00000 0.00000 -0.00282 -0.00282 2.37637 D82 -1.77954 0.00001 0.00000 -0.00337 -0.00337 -1.78291 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007087 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.945603D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668210 0.493535 0.076648 2 6 0 -1.345466 -0.166312 -1.094879 3 6 0 -1.346302 2.566476 -1.093180 4 6 0 -1.668621 1.904973 0.077538 5 1 0 -2.134785 -0.046738 0.896496 6 1 0 -2.135502 2.443944 0.898067 7 6 0 -3.170290 0.508786 -2.323604 8 6 0 -3.170541 1.892182 -2.322697 9 1 0 -1.484042 3.645412 -1.145018 10 1 0 -1.482569 -1.245262 -1.148077 11 6 0 -0.338435 1.979823 -2.059695 12 1 0 -0.509908 2.373317 -3.070669 13 1 0 0.658774 2.341014 -1.772801 14 6 0 -0.337942 0.422160 -2.060640 15 1 0 -0.509098 0.029775 -3.072098 16 1 0 0.659481 0.061263 -1.774116 17 1 0 -2.842739 2.547281 -3.118201 18 1 0 -2.842225 -0.145203 -3.119909 19 8 0 -4.234043 0.055759 -1.546898 20 8 0 -4.234503 2.343828 -1.545451 21 6 0 -5.032603 1.199426 -1.278353 22 1 0 -5.331185 1.198733 -0.226337 23 1 0 -5.921299 1.199631 -1.934255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401918 1.382771 0.000000 5 H 1.087078 2.145437 3.377781 2.167297 0.000000 6 H 2.167299 3.377784 2.145441 1.087077 2.490683 7 C 2.831552 2.301197 3.012468 3.157503 3.427816 8 C 3.157542 3.012613 2.300920 2.831440 3.898129 9 H 3.385368 3.814572 1.088927 2.134910 4.268866 10 H 2.134908 1.088927 3.814568 3.385369 2.458073 11 C 2.922553 2.559467 1.514632 2.518483 4.009100 12 H 3.844587 3.324397 2.155766 3.387206 4.922935 13 H 3.499785 3.280737 2.129095 3.005104 4.542079 14 C 2.518473 1.514627 2.559464 2.922540 3.491871 15 H 3.387214 2.155772 3.324436 3.844614 4.289341 16 H 3.005051 2.129076 3.280691 3.499706 3.866750 17 H 3.975482 3.701249 2.518015 3.464659 4.831969 18 H 3.464719 2.518229 3.701165 3.975454 4.079421 19 O 3.067743 2.932152 3.853389 3.555246 3.222974 20 O 3.555369 3.853616 2.931864 3.067644 4.010826 21 C 3.695058 3.936227 3.935979 3.694944 3.831480 22 H 3.742525 4.301589 4.301329 3.742391 3.609560 23 H 4.757213 4.848567 4.848327 4.757109 4.889200 6 7 8 9 10 6 H 0.000000 7 C 3.898049 0.000000 8 C 3.427692 1.383396 0.000000 9 H 2.458073 3.751122 2.702780 0.000000 10 H 4.268872 2.703137 3.751338 4.890675 0.000000 11 C 3.491878 3.202030 2.845642 2.218837 3.541364 12 H 4.289336 3.333499 2.805338 2.505053 4.211477 13 H 3.866796 4.280441 3.894546 2.585967 4.223388 14 C 4.009087 2.845847 3.202070 3.541364 2.218837 15 H 4.922967 2.805643 3.333682 4.211529 2.505039 16 H 4.541988 3.894786 4.280452 4.223337 2.585983 17 H 4.079372 2.212269 1.081404 2.635413 4.484956 18 H 4.831901 1.081402 2.212301 4.484821 2.635700 19 O 4.010631 1.392866 2.259502 4.539782 3.069580 20 O 3.222827 2.259524 1.392879 3.069121 4.540112 21 C 3.831296 2.244491 2.244513 4.311950 4.312332 22 H 3.609325 3.089340 3.089333 4.650884 4.651296 23 H 4.889031 2.863025 2.863073 5.127767 5.128148 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098723 1.746803 0.000000 14 C 1.557662 2.203802 2.181351 0.000000 15 H 2.203808 2.343542 2.897226 1.098320 0.000000 16 H 2.181344 2.897259 2.279751 1.098725 1.746805 17 H 2.777406 2.339791 3.756759 3.450881 3.433051 18 H 3.450906 3.432939 4.500329 2.777658 2.340167 19 O 4.375013 4.643504 5.404912 3.946870 4.025186 20 O 3.946682 4.024894 4.898557 4.375090 4.643720 21 C 4.822315 5.004516 5.825759 4.822442 5.004767 22 H 5.375765 5.719666 6.290943 5.375891 5.719907 23 H 5.638511 5.652622 6.680283 5.638644 5.652890 16 17 18 19 20 16 H 0.000000 17 H 4.500266 0.000000 18 H 3.757091 2.692485 0.000000 19 O 4.898799 3.257668 2.109954 0.000000 20 O 5.404949 2.109963 3.257703 2.288069 0.000000 21 C 5.825891 3.161844 3.161821 1.420489 1.420549 22 H 6.291067 4.046458 4.046460 2.062520 2.062526 23 H 6.680434 3.563064 3.563012 2.074927 2.075002 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104531 1.806991 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 0.813817 -0.705909 1.466673 2 6 0 1.103040 -1.366426 0.286798 3 6 0 1.102723 1.366363 0.287082 4 6 0 0.813675 0.705530 1.466831 5 1 0 0.370625 -1.245667 2.299727 6 1 0 0.370382 1.245016 2.300007 7 6 0 -0.755834 -0.691627 -0.889952 8 6 0 -0.755821 0.691769 -0.889766 9 1 0 0.963752 2.445297 0.238610 10 1 0 0.964295 -2.445378 0.238084 11 6 0 2.082628 0.779017 -0.707362 12 1 0 1.882575 1.172016 -1.713264 13 1 0 3.087646 1.140171 -0.449101 14 6 0 2.082826 -0.778646 -0.707501 15 1 0 1.882940 -1.171526 -1.713483 16 1 0 3.087923 -1.139580 -0.449234 17 1 0 -0.450634 1.346392 -1.694605 18 1 0 -0.450633 -1.346093 -1.694910 19 8 0 -1.797173 -1.144050 -0.083105 20 8 0 -1.797198 1.144019 -0.082850 21 6 0 -2.587586 -0.000094 0.207413 22 1 0 -2.856165 -0.000183 1.267485 23 1 0 -3.494554 -0.000064 -0.422981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534414 0.9990354 0.9274129 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 649.1440281431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000435 0.000010 0.000233 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586536 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000001434 0.000000163 -0.000002045 2 6 0.000000773 -0.000000859 0.000003013 3 6 0.000002088 0.000000955 -0.000000328 4 6 0.000000930 0.000000590 0.000000832 5 1 0.000000987 0.000000087 -0.000000118 6 1 0.000000824 -0.000000248 -0.000000269 7 6 -0.000005106 0.000001466 0.000000780 8 6 -0.000007341 0.000002924 0.000001479 9 1 0.000001670 0.000000272 0.000000872 10 1 -0.000000354 -0.000000008 -0.000000638 11 6 -0.000000207 -0.000000170 -0.000001665 12 1 -0.000000517 -0.000000064 -0.000001129 13 1 -0.000000196 -0.000000186 -0.000000961 14 6 -0.000001585 0.000000586 -0.000001271 15 1 -0.000001655 0.000000486 -0.000001072 16 1 -0.000000347 -0.000000395 -0.000002155 17 1 -0.000001784 0.000000050 -0.000000274 18 1 0.000000280 0.000000665 0.000000860 19 8 0.000011690 -0.000015872 0.000001664 20 8 -0.000005359 -0.000013648 -0.000002359 21 6 0.000004545 0.000021359 -0.000000240 22 1 0.000002205 -0.000002610 0.000002134 23 1 -0.000000110 0.000004456 0.000002891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021359 RMS 0.000004307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014546 RMS 0.000002092 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03867 0.00041 0.00203 0.00364 0.00540 Eigenvalues --- 0.01342 0.01439 0.01478 0.01601 0.02297 Eigenvalues --- 0.02439 0.02543 0.02802 0.03213 0.03475 Eigenvalues --- 0.03622 0.04077 0.04362 0.04660 0.05163 Eigenvalues --- 0.05193 0.05465 0.06968 0.07198 0.07497 Eigenvalues --- 0.07508 0.07952 0.08523 0.09164 0.09490 Eigenvalues --- 0.09720 0.10230 0.10657 0.11071 0.11803 Eigenvalues --- 0.11868 0.12688 0.14573 0.18608 0.18945 Eigenvalues --- 0.23232 0.25514 0.25850 0.25891 0.28657 Eigenvalues --- 0.29234 0.29885 0.30411 0.31512 0.31913 Eigenvalues --- 0.31991 0.32768 0.33983 0.35265 0.35274 Eigenvalues --- 0.35974 0.36067 0.37469 0.38792 0.39131 Eigenvalues --- 0.41571 0.41626 0.43845 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D64 1 0.56419 0.55953 0.17525 -0.17293 -0.15590 D67 R12 D3 D33 D56 1 0.15283 -0.12255 -0.11866 0.11667 0.11296 RFO step: Lambda0=1.228843277D-10 Lambda=-1.06165260D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028966 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66723 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34863 0.00000 0.00000 -0.00037 -0.00037 4.34826 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34811 0.00000 0.00000 0.00030 0.00030 4.34841 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05778 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R13 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63213 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04355 R16 2.63216 -0.00001 0.00000 -0.00006 -0.00006 2.63210 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07552 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68433 0.00001 0.00000 0.00012 0.00012 2.68445 R23 2.68445 -0.00001 0.00000 -0.00010 -0.00010 2.68435 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 A2 2.09668 0.00000 0.00000 0.00001 0.00001 2.09670 A3 2.09024 0.00000 0.00000 0.00001 0.00001 2.09024 A4 1.69844 0.00000 0.00000 0.00010 0.00010 1.69854 A5 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A6 2.10607 0.00000 0.00000 -0.00006 -0.00006 2.10601 A7 1.73630 0.00000 0.00000 -0.00010 -0.00010 1.73621 A8 1.64391 0.00000 0.00000 0.00010 0.00010 1.64401 A9 2.02369 0.00000 0.00000 0.00001 0.00001 2.02370 A10 1.69856 0.00000 0.00000 -0.00010 -0.00010 1.69846 A11 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A12 2.10607 0.00000 0.00000 0.00006 0.00006 2.10613 A13 1.73619 0.00000 0.00000 0.00012 0.00012 1.73631 A14 1.64394 0.00000 0.00000 -0.00009 -0.00009 1.64385 A15 2.02368 0.00000 0.00000 -0.00002 -0.00002 2.02367 A16 2.06893 0.00000 0.00000 0.00001 0.00001 2.06894 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 -0.00001 -0.00001 2.09666 A19 1.86833 0.00000 0.00000 0.00007 0.00007 1.86840 A20 1.54599 0.00000 0.00000 0.00013 0.00013 1.54612 A21 1.78488 0.00000 0.00000 -0.00011 -0.00011 1.78477 A22 2.22094 0.00000 0.00000 -0.00007 -0.00007 2.22086 A23 1.90154 0.00000 0.00000 0.00004 0.00004 1.90158 A24 2.03265 0.00000 0.00000 -0.00003 -0.00003 2.03262 A25 1.86843 0.00000 0.00000 -0.00007 -0.00007 1.86836 A26 1.54602 0.00000 0.00000 -0.00005 -0.00005 1.54597 A27 1.78483 0.00000 0.00000 0.00011 0.00011 1.78495 A28 2.22087 0.00000 0.00000 0.00003 0.00003 2.22091 A29 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A30 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03263 A31 1.92273 0.00000 0.00000 -0.00002 -0.00002 1.92272 A32 1.88598 0.00000 0.00000 0.00002 0.00002 1.88600 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 -0.00001 -0.00001 1.83823 A35 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90563 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A38 1.92275 0.00000 0.00000 0.00001 0.00001 1.92276 A39 1.88596 0.00000 0.00000 -0.00002 -0.00002 1.88594 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93666 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A43 1.84720 -0.00001 0.00000 0.00001 0.00001 1.84720 A44 1.84716 0.00000 0.00000 0.00010 0.00010 1.84726 A45 1.87258 0.00000 0.00000 0.00004 0.00004 1.87262 A46 1.91224 0.00000 0.00000 -0.00007 -0.00007 1.91217 A47 1.91793 0.00000 0.00000 0.00003 0.00003 1.91796 A48 1.91218 0.00000 0.00000 0.00005 0.00005 1.91222 A49 1.91796 0.00000 0.00000 -0.00003 -0.00003 1.91793 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93004 D1 -1.15231 0.00000 0.00000 -0.00009 -0.00009 -1.15240 D2 -2.98723 0.00000 0.00000 -0.00004 -0.00004 -2.98727 D3 0.58094 0.00000 0.00000 0.00007 0.00007 0.58101 D4 1.73974 0.00000 0.00000 -0.00008 -0.00008 1.73966 D5 -0.09518 0.00000 0.00000 -0.00003 -0.00003 -0.09520 D6 -2.81019 0.00000 0.00000 0.00009 0.00009 -2.81011 D7 0.00004 0.00000 0.00000 0.00010 0.00010 0.00014 D8 2.89301 0.00000 0.00000 0.00008 0.00008 2.89308 D9 -2.89296 0.00000 0.00000 0.00008 0.00008 -2.89288 D10 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D11 0.99655 0.00000 0.00000 -0.00029 -0.00029 0.99626 D12 -3.03981 0.00000 0.00000 -0.00030 -0.00030 -3.04011 D13 -1.00139 0.00000 0.00000 -0.00031 -0.00031 -1.00170 D14 3.11070 0.00000 0.00000 -0.00028 -0.00028 3.11042 D15 -0.92566 0.00000 0.00000 -0.00029 -0.00029 -0.92595 D16 1.11276 0.00000 0.00000 -0.00031 -0.00031 1.11246 D17 -1.12701 0.00000 0.00000 -0.00026 -0.00026 -1.12727 D18 1.11982 0.00000 0.00000 -0.00028 -0.00028 1.11954 D19 -3.12494 0.00000 0.00000 -0.00029 -0.00029 -3.12523 D20 -0.55049 0.00000 0.00000 -0.00040 -0.00040 -0.55090 D21 -2.72546 0.00000 0.00000 -0.00040 -0.00040 -2.72586 D22 1.55806 0.00000 0.00000 -0.00041 -0.00041 1.55764 D23 1.21334 0.00000 0.00000 -0.00024 -0.00024 1.21310 D24 -0.96163 0.00000 0.00000 -0.00023 -0.00023 -0.96187 D25 -2.96130 0.00000 0.00000 -0.00025 -0.00025 -2.96155 D26 3.00529 0.00000 0.00000 -0.00030 -0.00030 3.00500 D27 0.83032 0.00000 0.00000 -0.00029 -0.00029 0.83003 D28 -1.16935 0.00000 0.00000 -0.00030 -0.00030 -1.16965 D29 1.15237 0.00000 0.00000 -0.00009 -0.00009 1.15228 D30 -1.73966 0.00000 0.00000 -0.00007 -0.00007 -1.73973 D31 2.98722 0.00000 0.00000 -0.00002 -0.00002 2.98721 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58098 0.00000 0.00000 0.00006 0.00006 -0.58092 D34 2.81018 0.00000 0.00000 0.00008 0.00008 2.81026 D35 -0.99646 0.00000 0.00000 -0.00029 -0.00029 -0.99675 D36 3.03993 0.00000 0.00000 -0.00029 -0.00029 3.03964 D37 1.00151 0.00000 0.00000 -0.00028 -0.00028 1.00123 D38 -3.11061 0.00000 0.00000 -0.00028 -0.00028 -3.11089 D39 0.92578 0.00000 0.00000 -0.00029 -0.00029 0.92549 D40 -1.11264 0.00000 0.00000 -0.00027 -0.00027 -1.11291 D41 1.12712 0.00000 0.00000 -0.00027 -0.00027 1.12685 D42 -1.11968 0.00000 0.00000 -0.00027 -0.00027 -1.11995 D43 3.12509 0.00000 0.00000 -0.00025 -0.00025 3.12484 D44 2.72539 0.00000 0.00000 -0.00039 -0.00039 2.72500 D45 -1.55812 0.00000 0.00000 -0.00040 -0.00040 -1.55852 D46 0.55045 0.00000 0.00000 -0.00039 -0.00039 0.55007 D47 0.96142 0.00000 0.00000 -0.00024 -0.00024 0.96118 D48 2.96109 0.00000 0.00000 -0.00025 -0.00025 2.96084 D49 -1.21352 0.00000 0.00000 -0.00023 -0.00023 -1.21375 D50 -0.83042 0.00000 0.00000 -0.00032 -0.00032 -0.83074 D51 1.16925 0.00000 0.00000 -0.00033 -0.00033 1.16892 D52 -3.00536 0.00000 0.00000 -0.00032 -0.00032 -3.00568 D53 -0.00005 0.00000 0.00000 0.00033 0.00033 0.00028 D54 1.77280 0.00000 0.00000 0.00022 0.00022 1.77302 D55 -1.91802 0.00000 0.00000 0.00024 0.00024 -1.91777 D56 -1.77280 0.00000 0.00000 0.00014 0.00014 -1.77266 D57 0.00005 0.00000 0.00000 0.00003 0.00003 0.00008 D58 2.59243 0.00000 0.00000 0.00005 0.00005 2.59247 D59 1.91791 0.00000 0.00000 0.00026 0.00026 1.91817 D60 -2.59243 0.00000 0.00000 0.00015 0.00015 -2.59228 D61 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D62 2.16086 0.00000 0.00000 -0.00041 -0.00041 2.16045 D63 0.18742 0.00000 0.00000 -0.00045 -0.00045 0.18697 D64 -2.47158 0.00000 0.00000 -0.00033 -0.00033 -2.47191 D65 -2.16086 0.00000 0.00000 0.00019 0.00019 -2.16067 D66 -0.18732 0.00000 0.00000 0.00016 0.00016 -0.18716 D67 2.47156 0.00000 0.00000 0.00020 0.00020 2.47176 D68 0.00003 0.00000 0.00000 0.00052 0.00052 0.00056 D69 2.16737 0.00000 0.00000 0.00053 0.00053 2.16790 D70 -2.09726 0.00000 0.00000 0.00054 0.00054 -2.09672 D71 -2.16727 0.00000 0.00000 0.00054 0.00054 -2.16673 D72 0.00007 0.00000 0.00000 0.00054 0.00054 0.00061 D73 2.01862 0.00000 0.00000 0.00056 0.00056 2.01917 D74 2.09737 0.00000 0.00000 0.00055 0.00055 2.09791 D75 -2.01848 0.00000 0.00000 0.00056 0.00056 -2.01793 D76 0.00007 0.00000 0.00000 0.00057 0.00057 0.00064 D77 -0.30179 0.00000 0.00000 0.00055 0.00055 -0.30123 D78 -2.37636 0.00000 0.00000 0.00051 0.00051 -2.37585 D79 1.78289 0.00000 0.00000 0.00056 0.00056 1.78345 D80 0.30175 0.00000 0.00000 -0.00044 -0.00044 0.30131 D81 2.37637 0.00000 0.00000 -0.00047 -0.00047 2.37589 D82 -1.78291 0.00000 0.00000 -0.00048 -0.00048 -1.78339 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-5.246551D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R13 R(7,18) 1.0814 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0814 -DE/DX = 0.0 ! ! R16 R(8,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3136 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.001 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6688 -DE/DX = 0.0 ! ! A7 A(7,2,10) 99.4828 -DE/DX = 0.0 ! ! A8 A(7,2,14) 94.1894 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9489 -DE/DX = 0.0 ! ! A10 A(4,3,8) 97.3201 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6688 -DE/DX = 0.0 ! ! A13 A(8,3,9) 99.4764 -DE/DX = 0.0 ! ! A14 A(8,3,11) 94.1906 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5411 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 107.0474 -DE/DX = 0.0 ! ! A20 A(2,7,18) 88.5786 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2661 -DE/DX = 0.0 ! ! A22 A(8,7,18) 127.2503 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.9501 -DE/DX = 0.0 ! ! A24 A(18,7,19) 116.4624 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.0533 -DE/DX = 0.0 ! ! A26 A(3,8,17) 88.5806 -DE/DX = 0.0 ! ! A27 A(3,8,20) 102.2634 -DE/DX = 0.0 ! ! A28 A(7,8,17) 127.2467 -DE/DX = 0.0 ! ! A29 A(7,8,20) 108.9509 -DE/DX = 0.0 ! ! A30 A(17,8,20) 116.4621 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.1645 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9627 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.1844 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8257 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1653 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0573 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9632 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1837 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3237 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(8,20,21) 105.8342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2908 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5634 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8894 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5597 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8912 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0225 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2854 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6799 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -5.4532 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -161.0122 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7571 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7544 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 57.098 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) -174.1682 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3754 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 178.2301 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -53.0362 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 63.7567 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -64.5727 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 64.161 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -179.0461 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5409 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1575 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.27 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 69.519 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -55.0976 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -169.6701 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1904 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5739 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9986 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 66.0259 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -99.675 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1552 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 5.4544 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2876 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 161.0116 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -57.093 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) 174.1751 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 57.3824 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -178.2248 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 53.0433 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -63.7495 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 64.5791 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -64.1527 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 179.0545 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1536 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2737 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5387 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 55.0853 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 169.6579 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -69.5297 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5795 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9932 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1944 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) -0.003 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 101.5738 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -109.8942 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -101.5737 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.003 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 148.5351 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 109.8882 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -148.535 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) -0.003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.808 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 10.7382 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -141.6111 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -123.8084 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) -10.7328 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 141.6099 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.002 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1813 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1643 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1755 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0038 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6582 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1702 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6505 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0039 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2911 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1554 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1523 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) 17.2889 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 136.1557 -DE/DX = 0.0 ! ! D82 D(8,20,21,23) -102.1532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668210 0.493535 0.076648 2 6 0 -1.345466 -0.166312 -1.094879 3 6 0 -1.346302 2.566476 -1.093180 4 6 0 -1.668621 1.904973 0.077538 5 1 0 -2.134785 -0.046738 0.896496 6 1 0 -2.135502 2.443944 0.898067 7 6 0 -3.170290 0.508786 -2.323604 8 6 0 -3.170541 1.892182 -2.322697 9 1 0 -1.484042 3.645412 -1.145018 10 1 0 -1.482569 -1.245262 -1.148077 11 6 0 -0.338435 1.979823 -2.059695 12 1 0 -0.509908 2.373317 -3.070669 13 1 0 0.658774 2.341014 -1.772801 14 6 0 -0.337942 0.422160 -2.060640 15 1 0 -0.509098 0.029775 -3.072098 16 1 0 0.659481 0.061263 -1.774116 17 1 0 -2.842739 2.547281 -3.118201 18 1 0 -2.842225 -0.145203 -3.119909 19 8 0 -4.234043 0.055759 -1.546898 20 8 0 -4.234503 2.343828 -1.545451 21 6 0 -5.032603 1.199426 -1.278353 22 1 0 -5.331185 1.198733 -0.226337 23 1 0 -5.921299 1.199631 -1.934255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401918 1.382771 0.000000 5 H 1.087078 2.145437 3.377781 2.167297 0.000000 6 H 2.167299 3.377784 2.145441 1.087077 2.490683 7 C 2.831552 2.301197 3.012468 3.157503 3.427816 8 C 3.157542 3.012613 2.300920 2.831440 3.898129 9 H 3.385368 3.814572 1.088927 2.134910 4.268866 10 H 2.134908 1.088927 3.814568 3.385369 2.458073 11 C 2.922553 2.559467 1.514632 2.518483 4.009100 12 H 3.844587 3.324397 2.155766 3.387206 4.922935 13 H 3.499785 3.280737 2.129095 3.005104 4.542079 14 C 2.518473 1.514627 2.559464 2.922540 3.491871 15 H 3.387214 2.155772 3.324436 3.844614 4.289341 16 H 3.005051 2.129076 3.280691 3.499706 3.866750 17 H 3.975482 3.701249 2.518015 3.464659 4.831969 18 H 3.464719 2.518229 3.701165 3.975454 4.079421 19 O 3.067743 2.932152 3.853389 3.555246 3.222974 20 O 3.555369 3.853616 2.931864 3.067644 4.010826 21 C 3.695058 3.936227 3.935979 3.694944 3.831480 22 H 3.742525 4.301589 4.301329 3.742391 3.609560 23 H 4.757213 4.848567 4.848327 4.757109 4.889200 6 7 8 9 10 6 H 0.000000 7 C 3.898049 0.000000 8 C 3.427692 1.383396 0.000000 9 H 2.458073 3.751122 2.702780 0.000000 10 H 4.268872 2.703137 3.751338 4.890675 0.000000 11 C 3.491878 3.202030 2.845642 2.218837 3.541364 12 H 4.289336 3.333499 2.805338 2.505053 4.211477 13 H 3.866796 4.280441 3.894546 2.585967 4.223388 14 C 4.009087 2.845847 3.202070 3.541364 2.218837 15 H 4.922967 2.805643 3.333682 4.211529 2.505039 16 H 4.541988 3.894786 4.280452 4.223337 2.585983 17 H 4.079372 2.212269 1.081404 2.635413 4.484956 18 H 4.831901 1.081402 2.212301 4.484821 2.635700 19 O 4.010631 1.392866 2.259502 4.539782 3.069580 20 O 3.222827 2.259524 1.392879 3.069121 4.540112 21 C 3.831296 2.244491 2.244513 4.311950 4.312332 22 H 3.609325 3.089340 3.089333 4.650884 4.651296 23 H 4.889031 2.863025 2.863073 5.127767 5.128148 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098723 1.746803 0.000000 14 C 1.557662 2.203802 2.181351 0.000000 15 H 2.203808 2.343542 2.897226 1.098320 0.000000 16 H 2.181344 2.897259 2.279751 1.098725 1.746805 17 H 2.777406 2.339791 3.756759 3.450881 3.433051 18 H 3.450906 3.432939 4.500329 2.777658 2.340167 19 O 4.375013 4.643504 5.404912 3.946870 4.025186 20 O 3.946682 4.024894 4.898557 4.375090 4.643720 21 C 4.822315 5.004516 5.825759 4.822442 5.004767 22 H 5.375765 5.719666 6.290943 5.375891 5.719907 23 H 5.638511 5.652622 6.680283 5.638644 5.652890 16 17 18 19 20 16 H 0.000000 17 H 4.500266 0.000000 18 H 3.757091 2.692485 0.000000 19 O 4.898799 3.257668 2.109954 0.000000 20 O 5.404949 2.109963 3.257703 2.288069 0.000000 21 C 5.825891 3.161844 3.161821 1.420489 1.420549 22 H 6.291067 4.046458 4.046460 2.062520 2.062526 23 H 6.680434 3.563064 3.563012 2.074927 2.075002 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104531 1.806991 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 0.813817 -0.705909 1.466673 2 6 0 1.103040 -1.366426 0.286798 3 6 0 1.102723 1.366363 0.287082 4 6 0 0.813675 0.705530 1.466831 5 1 0 0.370625 -1.245667 2.299727 6 1 0 0.370382 1.245016 2.300007 7 6 0 -0.755834 -0.691627 -0.889952 8 6 0 -0.755821 0.691769 -0.889766 9 1 0 0.963752 2.445297 0.238610 10 1 0 0.964295 -2.445378 0.238084 11 6 0 2.082628 0.779017 -0.707362 12 1 0 1.882575 1.172016 -1.713264 13 1 0 3.087646 1.140171 -0.449101 14 6 0 2.082826 -0.778646 -0.707501 15 1 0 1.882940 -1.171526 -1.713483 16 1 0 3.087923 -1.139580 -0.449234 17 1 0 -0.450634 1.346392 -1.694605 18 1 0 -0.450633 -1.346093 -1.694910 19 8 0 -1.797173 -1.144050 -0.083105 20 8 0 -1.797198 1.144019 -0.082850 21 6 0 -2.587586 -0.000094 0.207413 22 1 0 -2.856165 -0.000183 1.267485 23 1 0 -3.494554 -0.000064 -0.422981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534414 0.9990354 0.9274129 ********************************************************************** 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67981 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00002 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00088 0.00041 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 18 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00104 0.00003 -0.00054 0.00143 -0.00418 22 3PX 0.00011 0.00010 0.00018 -0.00077 0.00116 23 3PY 0.00042 -0.00001 -0.00038 0.00028 -0.00133 24 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 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-0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 48 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 49 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00078 -0.00058 0.00056 0.00021 0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 53 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 54 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70235 -0.70205 66 2S 0.00026 0.00013 -0.00037 0.03462 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0.00000 0.00000 0.00000 0.46074 176 3S -0.02752 0.21128 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.07400 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.04064 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09175 180 4XX -0.00134 -0.00129 0.00000 0.00000 0.00000 181 4YY -0.00104 -0.00714 0.00000 0.00000 0.00000 182 4ZZ -0.00144 0.00069 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S -0.00195 0.03454 0.00451 0.00000 0.09810 187 2S -0.00120 0.01835 0.00137 0.00000 0.05859 188 23 H 1S -0.00180 0.03145 0.06346 0.00000 0.03569 189 2S -0.00075 0.01103 0.03861 0.00000 0.02493 176 177 178 179 180 176 3S 0.23163 177 3PX 0.00000 0.05548 178 3PY 0.00000 0.00000 0.02777 179 3PZ 0.00000 0.00000 0.00000 0.06559 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00243 181 4YY -0.00789 0.00000 0.00000 0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.03952 0.00465 0.00000 0.04426 -0.00138 187 2S 0.02206 0.00352 0.00000 0.03578 -0.00403 188 23 H 1S 0.04237 0.02812 0.00000 0.01373 0.00400 189 2S 0.02201 0.01756 0.00000 0.00990 0.00634 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00137 0.00799 0.00000 0.00139 0.00000 187 2S -0.00220 0.00714 0.00000 0.00042 0.00000 188 23 H 1S -0.00149 -0.00043 0.00000 0.00467 0.00000 189 2S -0.00354 -0.00223 0.00000 0.00131 0.00000 186 187 188 189 186 22 H 1S 0.22384 187 2S 0.11187 0.15546 188 23 H 1S -0.00071 -0.01130 0.22402 189 2S -0.01251 -0.04312 0.12519 0.21157 Gross orbital populations: 1 1 1 C 1S 1.99196 2 2S 0.70788 3 2PX 0.60695 4 2PY 0.74878 5 2PZ 0.72130 6 3S 0.49775 7 3PX 0.40282 8 3PY 0.20002 9 3PZ 0.21532 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00312 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60224 19 2PY 0.72573 20 2PZ 0.69719 21 3S 0.58678 22 3PX 0.33974 23 3PY 0.24541 24 3PZ 0.24617 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00554 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60226 34 2PY 0.72574 35 2PZ 0.69717 36 3S 0.58679 37 3PX 0.33970 38 3PY 0.24544 39 3PZ 0.24617 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70788 48 2PX 0.60696 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49775 52 3PX 0.40282 53 3PY 0.20001 54 3PZ 0.21532 55 4XX -0.01975 56 4YY 0.00166 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34344 63 6 H 1S 0.53326 64 2S 0.34344 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60645 68 2PY 0.75456 69 2PZ 0.64392 70 3S 0.48906 71 3PX 0.27376 72 3PY 0.17606 73 3PZ 0.24778 74 4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 C 1S 1.99220 81 2S 0.70368 82 2PX 0.60645 83 2PY 0.75458 84 2PZ 0.64390 85 3S 0.48908 86 3PX 0.27374 87 3PY 0.17608 88 3PZ 0.24779 89 4XX -0.00674 90 4YY 0.00492 91 4ZZ -0.00147 92 4XY 0.01211 93 4XZ 0.01183 94 4YZ 0.01347 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53316 98 2S 0.34212 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70887 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58576 105 3PX 0.31161 106 3PY 0.27243 107 3PZ 0.30474 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00462 111 4XY 0.00713 112 4XZ 0.00536 113 4YZ 0.00752 114 12 H 1S 0.53342 115 2S 0.33924 116 13 H 1S 0.52925 117 2S 0.32172 118 14 C 1S 1.99218 119 2S 0.68146 120 2PX 0.70886 121 2PY 0.68425 122 2PZ 0.71024 123 3S 0.58577 124 3PX 0.31163 125 3PY 0.27241 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00535 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33923 135 16 H 1S 0.52925 136 2S 0.32172 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96627 145 2PZ 1.04402 146 3S 1.01129 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90459 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01133 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54104 187 2S 0.30637 188 23 H 1S 0.54065 189 2S 0.33335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863715 0.567575 -0.040449 0.513833 0.366953 -0.050069 2 C 0.567575 4.996726 -0.023077 -0.040454 -0.049076 0.005863 3 C -0.040449 -0.023077 4.996761 0.567561 0.005863 -0.049075 4 C 0.513833 -0.040454 0.567561 4.863744 -0.050069 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050069 0.612031 -0.007056 6 H -0.050069 0.005863 -0.049075 0.366954 -0.007056 0.612029 7 C -0.014269 0.108657 -0.005100 -0.027140 0.000047 0.000247 8 C -0.027133 -0.005092 0.108679 -0.014285 0.000247 0.000046 9 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 10 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 11 C -0.030117 -0.035091 0.371235 -0.024795 -0.000116 0.005622 12 H 0.000899 0.001629 -0.037712 0.003490 0.000016 -0.000185 13 H 0.001827 0.002205 -0.034286 -0.005806 -0.000002 -0.000064 14 C -0.024797 0.371244 -0.035090 -0.030117 0.005622 -0.000116 15 H 0.003489 -0.037705 0.001629 0.000899 -0.000185 0.000016 16 H -0.005807 -0.034293 0.002205 0.001827 -0.000064 -0.000002 17 H 0.001155 0.001566 -0.025393 -0.000241 0.000012 -0.000105 18 H -0.000242 -0.025379 0.001567 0.001155 -0.000105 0.000012 19 O 0.001625 -0.020433 -0.000063 0.002495 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020447 0.001625 -0.000013 0.000455 21 C 0.002093 0.001061 0.001062 0.002094 0.000109 0.000109 22 H -0.000026 0.000223 0.000223 -0.000027 0.000087 0.000087 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014269 -0.027133 0.007059 -0.038391 -0.030117 0.000899 2 C 0.108657 -0.005092 0.000197 0.361729 -0.035091 0.001629 3 C -0.005100 0.108679 0.361728 0.000197 0.371235 -0.037712 4 C -0.027140 -0.014285 -0.038390 0.007059 -0.024795 0.003490 5 H 0.000047 0.000247 -0.000146 -0.007911 -0.000116 0.000016 6 H 0.000247 0.000046 -0.007911 -0.000146 0.005622 -0.000185 7 C 4.925819 0.511385 0.000945 -0.008921 -0.008677 0.000464 8 C 0.511385 4.925866 -0.008929 0.000944 -0.016338 -0.005290 9 H 0.000945 -0.008929 0.610151 -0.000003 -0.053191 -0.001211 10 H -0.008921 0.000944 -0.000003 0.610156 0.005215 -0.000165 11 C -0.008677 -0.016338 -0.053191 0.005215 5.075095 0.356909 12 H 0.000464 -0.005290 -0.001211 -0.000165 0.356909 0.625251 13 H 0.000388 0.002107 -0.000543 -0.000109 0.368641 -0.043449 14 C -0.016322 -0.008675 0.005215 -0.053192 0.329146 -0.028744 15 H -0.005286 0.000464 -0.000165 -0.001212 -0.028743 -0.011487 16 H 0.002106 0.000388 -0.000109 -0.000541 -0.035155 0.004711 17 H -0.045552 0.363407 0.000006 -0.000045 -0.002067 0.007916 18 H 0.363413 -0.045553 -0.000045 0.000007 0.000178 -0.000511 19 O 0.232657 -0.040901 -0.000014 0.000694 0.000172 -0.000004 20 O -0.040899 0.232638 0.000695 -0.000014 0.000367 0.000142 21 C -0.062518 -0.062513 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005087 0.005086 0.000003 0.000003 -0.000003 -0.000001 23 H 0.005054 0.005053 0.000000 0.000000 0.000003 0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024797 0.003489 -0.005807 0.001155 -0.000242 2 C 0.002205 0.371244 -0.037705 -0.034293 0.001566 -0.025379 3 C -0.034286 -0.035090 0.001629 0.002205 -0.025393 0.001567 4 C -0.005806 -0.030117 0.000899 0.001827 -0.000241 0.001155 5 H -0.000002 0.005622 -0.000185 -0.000064 0.000012 -0.000105 6 H -0.000064 -0.000116 0.000016 -0.000002 -0.000105 0.000012 7 C 0.000388 -0.016322 -0.005286 0.002106 -0.045552 0.363413 8 C 0.002107 -0.008675 0.000464 0.000388 0.363407 -0.045553 9 H -0.000543 0.005215 -0.000165 -0.000109 0.000006 -0.000045 10 H -0.000109 -0.053192 -0.001212 -0.000541 -0.000045 0.000007 11 C 0.368641 0.329146 -0.028743 -0.035155 -0.002067 0.000178 12 H -0.043449 -0.028744 -0.011487 0.004711 0.007916 -0.000511 13 H 0.601469 -0.035152 0.004711 -0.010679 -0.000275 0.000014 14 C -0.035152 5.075070 0.356911 0.368646 0.000177 -0.002065 15 H 0.004711 0.356911 0.625239 -0.043449 -0.000511 0.007909 16 H -0.010679 0.368646 -0.043449 0.601470 0.000014 -0.000275 17 H -0.000275 0.000177 -0.000511 0.000014 0.566964 -0.000241 18 H 0.000014 -0.002065 0.007909 -0.000275 -0.000241 0.566948 19 O -0.000001 0.000367 0.000142 -0.000024 0.002095 -0.034867 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.034865 0.002095 21 C 0.000000 0.000003 -0.000011 0.000000 0.005511 0.005511 22 H 0.000000 -0.000003 -0.000001 0.000000 -0.000316 -0.000316 23 H 0.000000 0.000003 0.000001 0.000000 0.000722 0.000722 19 20 21 22 23 1 C 0.001625 0.002493 0.002093 -0.000026 0.000173 2 C -0.020433 -0.000063 0.001061 0.000223 -0.000104 3 C -0.000063 -0.020447 0.001062 0.000223 -0.000104 4 C 0.002495 0.001625 0.002094 -0.000027 0.000173 5 H 0.000454 -0.000013 0.000109 0.000087 0.000002 6 H -0.000013 0.000455 0.000109 0.000087 0.000002 7 C 0.232657 -0.040899 -0.062518 0.005087 0.005054 8 C -0.040901 0.232638 -0.062513 0.005086 0.005053 9 H -0.000014 0.000695 -0.000074 0.000003 0.000000 10 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 11 C 0.000172 0.000367 0.000003 -0.000003 0.000003 12 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 -0.000003 0.000003 15 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 18 H -0.034867 0.002095 0.005511 -0.000316 0.000722 19 O 8.198840 -0.046024 0.265682 -0.034073 -0.050483 20 O -0.046024 8.198913 0.265663 -0.034073 -0.050475 21 C 0.265682 0.265663 4.653410 0.370049 0.344919 22 H -0.034073 -0.034073 0.370049 0.603042 -0.067638 23 H -0.050483 -0.050475 0.344919 -0.067638 0.685975 Mulliken charges: 1 1 C -0.101589 2 C -0.147907 3 C -0.147911 4 C -0.101586 5 H 0.123301 6 H 0.123301 7 C 0.078415 8 C 0.078399 9 H 0.124730 10 H 0.124722 11 C -0.278291 12 H 0.127343 13 H 0.149027 14 C -0.278301 15 H 0.127349 16 H 0.149030 17 H 0.160067 18 H 0.160068 19 O -0.478322 20 O -0.478354 21 C 0.207919 22 H 0.152584 23 H 0.126005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021713 2 C -0.023185 3 C -0.023180 4 C 0.021716 7 C 0.238483 8 C 0.238466 11 C -0.001921 14 C -0.001922 19 O -0.478322 20 O -0.478354 21 C 0.486508 Electronic spatial extent (au): = 1485.1837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1438 XY= 0.0005 XZ= -2.8235 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0005 XZ= -2.8235 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7730 YYY= 0.0003 ZZZ= -0.9010 XYY= 4.0795 XXY= -0.0019 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0017 YYZ= -2.8064 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9193 YYYY= -453.5168 ZZZZ= -374.8152 XXXY= 0.0082 XXXZ= -18.8643 YYYX= -0.0019 YYYZ= -0.0003 ZZZX= -10.3956 ZZZY= 0.0022 XXYY= -281.2268 XXZZ= -255.2299 YYZZ= -134.4998 XXYZ= -0.0007 YYXZ= -1.1856 ZZXY= 0.0000 N-N= 6.491440281431D+02 E-N=-2.463395862204D+03 KE= 4.958692659212D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026258 2 O -19.168139 29.026362 3 O -10.286018 15.888299 4 O -10.237377 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185615 15.887771 8 O -10.184999 15.891295 9 O -10.184984 15.885120 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102109 2.290457 13 O -1.006399 2.783782 14 O -0.830584 1.393775 15 O -0.761095 1.732924 16 O -0.735993 1.473515 17 O -0.729961 1.511909 18 O -0.641461 1.871418 19 O -0.607845 1.695556 20 O -0.606734 1.506312 21 O -0.585296 1.405904 22 O -0.528806 1.344203 23 O -0.500670 1.235697 24 O -0.494694 0.988509 25 O -0.470844 1.372462 26 O -0.453092 1.129643 27 O -0.451443 1.558083 28 O -0.439885 1.455833 29 O -0.408475 1.373777 30 O -0.397520 1.222885 31 O -0.388482 1.335045 32 O -0.379526 1.738304 33 O -0.362686 1.577657 34 O -0.351211 2.029731 35 O -0.345824 1.372089 36 O -0.328486 2.079987 37 O -0.322521 1.475107 38 O -0.317249 1.376131 39 O -0.274648 1.485750 40 O -0.196484 1.364431 41 O -0.190523 1.731220 42 V -0.004622 1.485914 43 V 0.015429 1.609506 44 V 0.081002 0.915254 45 V 0.109307 1.687693 46 V 0.112674 1.183819 47 V 0.119658 0.934102 48 V 0.130575 1.027776 49 V 0.133831 1.168439 50 V 0.145672 1.769729 51 V 0.154503 1.476378 52 V 0.169648 1.340570 53 V 0.171646 1.166233 54 V 0.175194 1.480421 55 V 0.180017 1.673755 56 V 0.197234 1.280036 57 V 0.202999 1.210228 58 V 0.212517 2.247477 59 V 0.242897 1.377350 60 V 0.243183 1.426395 61 V 0.247892 1.298397 62 V 0.305768 1.659874 63 V 0.317431 1.461577 64 V 0.328663 1.784584 65 V 0.375847 2.420418 66 V 0.435524 1.974849 67 V 0.470782 1.836081 68 V 0.482679 1.849475 69 V 0.487323 1.723649 70 V 0.505738 1.943785 71 V 0.530411 2.088324 72 V 0.534107 2.109452 73 V 0.546824 2.682776 74 V 0.570172 2.010549 75 V 0.573646 2.105218 76 V 0.582494 1.892985 77 V 0.582918 2.333052 78 V 0.605968 2.037511 79 V 0.626453 1.941507 80 V 0.646686 2.544739 81 V 0.651716 2.585714 82 V 0.680281 2.396436 83 V 0.691767 2.207363 84 V 0.725480 2.419993 85 V 0.738152 2.502925 86 V 0.747071 2.102193 87 V 0.763054 2.595473 88 V 0.804861 2.689980 89 V 0.813008 2.493182 90 V 0.824743 2.636383 91 V 0.835674 2.550308 92 V 0.847824 2.543970 93 V 0.849115 2.717503 94 V 0.859132 2.467491 95 V 0.866605 2.758921 96 V 0.882315 2.477223 97 V 0.888053 2.763377 98 V 0.891083 2.716589 99 V 0.897255 2.420998 100 V 0.904022 2.640309 101 V 0.919493 2.645931 102 V 0.950562 2.581727 103 V 0.962271 2.723163 104 V 0.973373 2.502481 105 V 0.985599 2.702288 106 V 1.011338 2.626573 107 V 1.053429 2.444077 108 V 1.076141 2.863364 109 V 1.120399 2.670385 110 V 1.129684 2.448634 111 V 1.140314 2.491349 112 V 1.148122 2.912376 113 V 1.199602 2.731495 114 V 1.202989 2.410052 115 V 1.251524 2.443009 116 V 1.289954 2.615064 117 V 1.314303 3.087866 118 V 1.329332 2.513739 119 V 1.399909 2.550933 120 V 1.415035 2.593767 121 V 1.441391 2.613856 122 V 1.462966 2.614737 123 V 1.486721 2.665757 124 V 1.533130 2.751254 125 V 1.563907 2.815436 126 V 1.584149 2.784706 127 V 1.628986 2.826446 128 V 1.644044 2.794696 129 V 1.679811 2.874999 130 V 1.732446 2.883951 131 V 1.746846 2.873355 132 V 1.759793 3.108724 133 V 1.792177 3.008128 134 V 1.857992 3.081148 135 V 1.870875 3.167655 136 V 1.893836 3.375157 137 V 1.898627 3.265949 138 V 1.944163 3.272813 139 V 1.961289 3.454040 140 V 1.963135 3.440099 141 V 1.988867 3.731161 142 V 2.013185 3.677475 143 V 2.015464 3.676494 144 V 2.023228 3.500480 145 V 2.059287 3.569039 146 V 2.077819 3.498437 147 V 2.098785 3.469645 148 V 2.113553 3.535490 149 V 2.181187 3.674542 150 V 2.183679 3.631460 151 V 2.237856 3.551336 152 V 2.261896 3.625819 153 V 2.278269 3.581074 154 V 2.279632 3.533984 155 V 2.316283 3.724505 156 V 2.318617 3.591502 157 V 2.372400 3.754118 158 V 2.414593 3.847208 159 V 2.448609 3.809426 160 V 2.459891 3.794901 161 V 2.464056 3.874358 162 V 2.482319 3.840128 163 V 2.510886 4.035238 164 V 2.550382 3.953478 165 V 2.590762 4.382777 166 V 2.633652 4.414831 167 V 2.648749 4.252936 168 V 2.674128 4.230534 169 V 2.691907 4.389542 170 V 2.701523 4.314778 171 V 2.754778 4.306911 172 V 2.767554 4.287510 173 V 2.803455 4.638568 174 V 2.888697 4.501866 175 V 2.896769 4.660120 176 V 2.943394 4.756901 177 V 3.132755 4.935499 178 V 3.137583 4.878390 179 V 4.011837 10.923767 180 V 4.124328 10.774148 181 V 4.127728 10.127336 182 V 4.223108 10.317866 183 V 4.288375 10.231860 184 V 4.360764 10.435635 185 V 4.379902 10.329709 186 V 4.448622 10.394597 187 V 4.509000 10.502713 188 V 4.603251 10.567462 189 V 4.870950 11.529643 Total kinetic energy from orbitals= 4.958692659212D+02 1\1\GINC-CX1-102-18-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\31-Oct-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C, -1.6682098136,0.4935348953,0.076648452\C,-1.3454655312,-0.1663118762,- 1.0948792855\C,-1.3463020342,2.5664763709,-1.0931801413\C,-1.668620606 4,1.9049726686,0.0775375448\H,-2.1347853137,-0.0467383794,0.8964958567 \H,-2.1355015557,2.4439438473,0.8980672299\C,-3.1702899824,0.508786148 4,-2.3236039393\C,-3.1705410025,1.8921820462,-2.3226971535\H,-1.484042 0453,3.6454119832,-1.1450181007\H,-1.4825689992,-1.2452621102,-1.14807 71857\C,-0.3384349785,1.9798225559,-2.0596945245\H,-0.50990802,2.37331 70754,-3.0706685585\H,0.6587737367,2.3410139688,-1.7728014958\C,-0.337 9423146,0.4221604994,-2.0606398828\H,-0.5090983404,0.0297753452,-3.072 0978384\H,0.6594808687,0.0612632597,-1.7741157204\H,-2.8427388936,2.54 72807273,-3.1182012045\H,-2.8422248105,-0.1452031999,-3.1199088358\O,- 4.234042731,0.0557590873,-1.5468981069\O,-4.2345033733,2.3438275027,-1 .5454509038\C,-5.0326027377,1.1994258974,-1.2783531151\H,-5.3311847451 ,1.1987326983,-0.2263374552\H,-5.9212992265,1.1996311683,-1.9342546357 \\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=9.285e-09\RM SF=4.307e-06\Dipole=0.0623505,0.0002179,-0.4249713\Quadrupole=0.450456 3,-1.7112751,1.2608188,0.0019199,-2.1256531,-0.002274\PG=C01 [X(C9H12O 2)]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 1 hours 15 minutes 30.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 23:28:37 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6682098136,0.4935348953,0.076648452 C,0,-1.3454655312,-0.1663118762,-1.0948792855 C,0,-1.3463020342,2.5664763709,-1.0931801413 C,0,-1.6686206064,1.9049726686,0.0775375448 H,0,-2.1347853137,-0.0467383794,0.8964958567 H,0,-2.1355015557,2.4439438473,0.8980672299 C,0,-3.1702899824,0.5087861484,-2.3236039393 C,0,-3.1705410025,1.8921820462,-2.3226971535 H,0,-1.4840420453,3.6454119832,-1.1450181007 H,0,-1.4825689992,-1.2452621102,-1.1480771857 C,0,-0.3384349785,1.9798225559,-2.0596945245 H,0,-0.50990802,2.3733170754,-3.0706685585 H,0,0.6587737367,2.3410139688,-1.7728014958 C,0,-0.3379423146,0.4221604994,-2.0606398828 H,0,-0.5090983404,0.0297753452,-3.0720978384 H,0,0.6594808687,0.0612632597,-1.7741157204 H,0,-2.8427388936,2.5472807273,-3.1182012045 H,0,-2.8422248105,-0.1452031999,-3.1199088358 O,0,-4.234042731,0.0557590873,-1.5468981069 O,0,-4.2345033733,2.3438275027,-1.5454509038 C,0,-5.0326027377,1.1994258974,-1.2783531151 H,0,-5.3311847451,1.1987326983,-0.2263374552 H,0,-5.9212992265,1.1996311683,-1.9342546357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4114 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.3012 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5146 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(3,8) 2.3009 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0871 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3834 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.0814 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.3929 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0814 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4205 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0936 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1045 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.131 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7618 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 97.3136 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 119.001 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 120.6688 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 99.4828 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 94.1894 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 115.9489 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 97.3201 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.0007 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.6688 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 99.4764 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 94.1906 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 115.9485 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5411 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.762 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1309 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 107.0474 calculate D2E/DX2 analytically ! ! A20 A(2,7,18) 88.5786 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 102.2661 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 127.2503 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 108.9501 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 116.4624 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 107.0533 calculate D2E/DX2 analytically ! ! A26 A(3,8,17) 88.5806 calculate D2E/DX2 analytically ! ! A27 A(3,8,20) 102.2634 calculate D2E/DX2 analytically ! ! A28 A(7,8,17) 127.2467 calculate D2E/DX2 analytically ! ! A29 A(7,8,20) 108.9509 calculate D2E/DX2 analytically ! ! A30 A(17,8,20) 116.4621 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 110.1645 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 108.0586 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 112.8253 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 105.3236 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.9627 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 109.1844 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 112.8257 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 110.1653 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 108.0573 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.9632 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 109.1837 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 105.3237 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 105.8367 calculate D2E/DX2 analytically ! ! A44 A(8,20,21) 105.8342 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2908 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.5634 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.8894 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.5597 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.8912 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5842 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.0225 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -171.1557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 33.2854 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 99.6799 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) -5.4532 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -161.0122 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0021 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.7571 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.7544 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 57.098 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) -174.1682 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -57.3754 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 178.2301 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -53.0362 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 63.7567 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -64.5727 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 64.161 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -179.0461 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -31.5409 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -156.1575 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 89.27 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 69.519 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -55.0976 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -169.6701 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) 172.1904 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 47.5739 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -66.9986 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 66.0259 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -99.675 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 171.1552 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 5.4544 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -33.2876 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 161.0116 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,7) -57.093 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,17) 174.1751 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,20) 57.3824 calculate D2E/DX2 analytically ! ! D38 D(9,3,8,7) -178.2248 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,17) 53.0433 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -63.7495 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 64.5791 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,17) -64.1527 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,20) 179.0545 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 156.1536 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -89.2737 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 31.5387 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,12) 55.0853 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,13) 169.6579 calculate D2E/DX2 analytically ! ! D49 D(8,3,11,14) -69.5297 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -47.5795 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 66.9932 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) -172.1944 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,3) -0.003 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,17) 101.5738 calculate D2E/DX2 analytically ! ! D55 D(2,7,8,20) -109.8942 calculate D2E/DX2 analytically ! ! D56 D(18,7,8,3) -101.5737 calculate D2E/DX2 analytically ! ! D57 D(18,7,8,17) 0.003 calculate D2E/DX2 analytically ! ! D58 D(18,7,8,20) 148.5351 calculate D2E/DX2 analytically ! ! D59 D(19,7,8,3) 109.8882 calculate D2E/DX2 analytically ! ! D60 D(19,7,8,17) -148.535 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,20) -0.003 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 123.808 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) 10.7382 calculate D2E/DX2 analytically ! ! D64 D(18,7,19,21) -141.6111 calculate D2E/DX2 analytically ! ! D65 D(3,8,20,21) -123.8084 calculate D2E/DX2 analytically ! ! D66 D(7,8,20,21) -10.7328 calculate D2E/DX2 analytically ! ! D67 D(17,8,20,21) 141.6099 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.002 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 124.1813 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.1643 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -124.1755 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0038 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 115.6582 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.1702 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -115.6505 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0039 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) -17.2911 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -136.1554 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 102.1523 calculate D2E/DX2 analytically ! ! D80 D(8,20,21,19) 17.2889 calculate D2E/DX2 analytically ! ! D81 D(8,20,21,22) 136.1557 calculate D2E/DX2 analytically ! ! D82 D(8,20,21,23) -102.1532 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668210 0.493535 0.076648 2 6 0 -1.345466 -0.166312 -1.094879 3 6 0 -1.346302 2.566476 -1.093180 4 6 0 -1.668621 1.904973 0.077538 5 1 0 -2.134785 -0.046738 0.896496 6 1 0 -2.135502 2.443944 0.898067 7 6 0 -3.170290 0.508786 -2.323604 8 6 0 -3.170541 1.892182 -2.322697 9 1 0 -1.484042 3.645412 -1.145018 10 1 0 -1.482569 -1.245262 -1.148077 11 6 0 -0.338435 1.979823 -2.059695 12 1 0 -0.509908 2.373317 -3.070669 13 1 0 0.658774 2.341014 -1.772801 14 6 0 -0.337942 0.422160 -2.060640 15 1 0 -0.509098 0.029775 -3.072098 16 1 0 0.659481 0.061263 -1.774116 17 1 0 -2.842739 2.547281 -3.118201 18 1 0 -2.842225 -0.145203 -3.119909 19 8 0 -4.234043 0.055759 -1.546898 20 8 0 -4.234503 2.343828 -1.545451 21 6 0 -5.032603 1.199426 -1.278353 22 1 0 -5.331185 1.198733 -0.226337 23 1 0 -5.921299 1.199631 -1.934255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382765 0.000000 3 C 2.401918 2.732789 0.000000 4 C 1.411438 2.401918 1.382771 0.000000 5 H 1.087078 2.145437 3.377781 2.167297 0.000000 6 H 2.167299 3.377784 2.145441 1.087077 2.490683 7 C 2.831552 2.301197 3.012468 3.157503 3.427816 8 C 3.157542 3.012613 2.300920 2.831440 3.898129 9 H 3.385368 3.814572 1.088927 2.134910 4.268866 10 H 2.134908 1.088927 3.814568 3.385369 2.458073 11 C 2.922553 2.559467 1.514632 2.518483 4.009100 12 H 3.844587 3.324397 2.155766 3.387206 4.922935 13 H 3.499785 3.280737 2.129095 3.005104 4.542079 14 C 2.518473 1.514627 2.559464 2.922540 3.491871 15 H 3.387214 2.155772 3.324436 3.844614 4.289341 16 H 3.005051 2.129076 3.280691 3.499706 3.866750 17 H 3.975482 3.701249 2.518015 3.464659 4.831969 18 H 3.464719 2.518229 3.701165 3.975454 4.079421 19 O 3.067743 2.932152 3.853389 3.555246 3.222974 20 O 3.555369 3.853616 2.931864 3.067644 4.010826 21 C 3.695058 3.936227 3.935979 3.694944 3.831480 22 H 3.742525 4.301589 4.301329 3.742391 3.609560 23 H 4.757213 4.848567 4.848327 4.757109 4.889200 6 7 8 9 10 6 H 0.000000 7 C 3.898049 0.000000 8 C 3.427692 1.383396 0.000000 9 H 2.458073 3.751122 2.702780 0.000000 10 H 4.268872 2.703137 3.751338 4.890675 0.000000 11 C 3.491878 3.202030 2.845642 2.218837 3.541364 12 H 4.289336 3.333499 2.805338 2.505053 4.211477 13 H 3.866796 4.280441 3.894546 2.585967 4.223388 14 C 4.009087 2.845847 3.202070 3.541364 2.218837 15 H 4.922967 2.805643 3.333682 4.211529 2.505039 16 H 4.541988 3.894786 4.280452 4.223337 2.585983 17 H 4.079372 2.212269 1.081404 2.635413 4.484956 18 H 4.831901 1.081402 2.212301 4.484821 2.635700 19 O 4.010631 1.392866 2.259502 4.539782 3.069580 20 O 3.222827 2.259524 1.392879 3.069121 4.540112 21 C 3.831296 2.244491 2.244513 4.311950 4.312332 22 H 3.609325 3.089340 3.089333 4.650884 4.651296 23 H 4.889031 2.863025 2.863073 5.127767 5.128148 11 12 13 14 15 11 C 0.000000 12 H 1.098321 0.000000 13 H 1.098723 1.746803 0.000000 14 C 1.557662 2.203802 2.181351 0.000000 15 H 2.203808 2.343542 2.897226 1.098320 0.000000 16 H 2.181344 2.897259 2.279751 1.098725 1.746805 17 H 2.777406 2.339791 3.756759 3.450881 3.433051 18 H 3.450906 3.432939 4.500329 2.777658 2.340167 19 O 4.375013 4.643504 5.404912 3.946870 4.025186 20 O 3.946682 4.024894 4.898557 4.375090 4.643720 21 C 4.822315 5.004516 5.825759 4.822442 5.004767 22 H 5.375765 5.719666 6.290943 5.375891 5.719907 23 H 5.638511 5.652622 6.680283 5.638644 5.652890 16 17 18 19 20 16 H 0.000000 17 H 4.500266 0.000000 18 H 3.757091 2.692485 0.000000 19 O 4.898799 3.257668 2.109954 0.000000 20 O 5.404949 2.109963 3.257703 2.288069 0.000000 21 C 5.825891 3.161844 3.161821 1.420489 1.420549 22 H 6.291067 4.046458 4.046460 2.062520 2.062526 23 H 6.680434 3.563064 3.563012 2.074927 2.075002 21 22 23 21 C 0.000000 22 H 1.093567 0.000000 23 H 1.104531 1.806991 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 0.813817 -0.705909 1.466673 2 6 0 1.103040 -1.366426 0.286798 3 6 0 1.102723 1.366363 0.287082 4 6 0 0.813675 0.705530 1.466831 5 1 0 0.370625 -1.245667 2.299727 6 1 0 0.370382 1.245016 2.300007 7 6 0 -0.755834 -0.691627 -0.889952 8 6 0 -0.755821 0.691769 -0.889766 9 1 0 0.963752 2.445297 0.238610 10 1 0 0.964295 -2.445378 0.238084 11 6 0 2.082628 0.779017 -0.707362 12 1 0 1.882575 1.172016 -1.713264 13 1 0 3.087646 1.140171 -0.449101 14 6 0 2.082826 -0.778646 -0.707501 15 1 0 1.882940 -1.171526 -1.713483 16 1 0 3.087923 -1.139580 -0.449234 17 1 0 -0.450634 1.346392 -1.694605 18 1 0 -0.450633 -1.346093 -1.694910 19 8 0 -1.797173 -1.144050 -0.083105 20 8 0 -1.797198 1.144019 -0.082850 21 6 0 -2.587586 -0.000094 0.207413 22 1 0 -2.856165 -0.000183 1.267485 23 1 0 -3.494554 -0.000064 -0.422981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534414 0.9990354 0.9274129 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.537891472530 -1.333973787192 2.771610887633 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.537891472530 -1.333973787192 2.771610887633 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.537891472530 -1.333973787192 2.771610887633 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.537891472530 -1.333973787192 2.771610887633 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.084443687448 -2.582171347205 0.541970029981 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.084443687448 -2.582171347205 0.541970029981 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.084443687448 -2.582171347205 0.541970029981 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.084443687448 -2.582171347205 0.541970029981 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.083844483832 2.582051196543 0.542506487440 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.083844483832 2.582051196543 0.542506487440 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.083844483832 2.582051196543 0.542506487440 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.083844483832 2.582051196543 0.542506487440 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.537622746039 1.333257669968 2.771908568100 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.537622746039 1.333257669968 2.771908568100 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.537622746039 1.333257669968 2.771908568100 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.537622746039 1.333257669968 2.771908568100 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 0.700379137626 -2.353969613700 4.345854670113 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 0.700379137626 -2.353969613700 4.345854670113 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.699921421691 2.352738757981 4.346384119066 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.699921421691 2.352738757981 4.346384119066 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 -1.428318829084 -1.306985988875 -1.681764848301 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 -1.428318829084 -1.306985988875 -1.681764848301 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 -1.428318829084 -1.306985988875 -1.681764848301 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 -1.428318829084 -1.306985988875 -1.681764848301 0.8000000000D+00 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 80 - 80 -1.428293930618 1.307253972391 -1.681414431810 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C8 Shell 26 SP 3 bf 81 - 84 -1.428293930618 1.307253972391 -1.681414431810 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C8 Shell 27 SP 1 bf 85 - 88 -1.428293930618 1.307253972391 -1.681414431810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 89 - 94 -1.428293930618 1.307253972391 -1.681414431810 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.821227334304 4.620941364985 0.450906929641 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.821227334304 4.620941364985 0.450906929641 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 1.822253403125 -4.621095393621 0.449913685736 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 1.822253403125 -4.621095393621 0.449913685736 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 3.935597187524 1.472127867179 -1.336720288835 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 3.935597187524 1.472127867179 -1.336720288835 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 3.935597187524 1.472127867179 -1.336720288835 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 3.935597187524 1.472127867179 -1.336720288835 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 3.557551996306 2.214789505875 -3.237600286561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 3.557551996306 2.214789505875 -3.237600286561 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 5.834805549452 2.154610490103 -0.848677013899 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 5.834805549452 2.154610490103 -0.848677013899 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 3.935969938953 -1.471427481309 -1.336983211025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 3.935969938953 -1.471427481309 -1.336983211025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 3.935969938953 -1.471427481309 -1.336983211025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 3.935969938953 -1.471427481309 -1.336983211025 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 3.558241744275 -2.213863560182 -3.238012689801 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 3.558241744275 -2.213863560182 -3.238012689801 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 5.835328532929 -2.153494885301 -0.848930024825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 5.835328532929 -2.153494885301 -0.848930024825 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.851575394568 2.544311396952 -3.202339677546 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.851575394568 2.544311396952 -3.202339677546 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851572564016 -2.543746926086 -3.202914947229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851572564016 -2.543746926086 -3.202914947229 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396164586089 -2.161941667932 -0.157045573211 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396164586089 -2.161941667932 -0.157045573211 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396164586089 -2.161941667932 -0.157045573211 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396164586089 -2.161941667932 -0.157045573211 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396212113495 2.161881935891 -0.156562874724 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396212113495 2.161881935891 -0.156562874724 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396212113495 2.161881935891 -0.156562874724 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396212113495 2.161881935891 -0.156562874724 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889828084473 -0.000177990785 0.391953458332 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889828084473 -0.000177990785 0.391953458332 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889828084473 -0.000177990785 0.391953458332 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889828084473 -0.000177990785 0.391953458332 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.397368851923 -0.000346144576 2.395200385779 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -5.397368851923 -0.000346144576 2.395200385779 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -6.603750745440 -0.000121800398 -0.799317476079 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -6.603750745440 -0.000121800398 -0.799317476079 0.1612777588D+00 0.1000000000D+01 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 649.1440281431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.84D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-13 1.01D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.35D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 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 -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60784 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36269 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13058 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21252 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32866 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84911 0.85913 0.86661 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89726 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05343 1.07614 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14812 1.19960 1.20299 1.25152 1.28995 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53313 1.56391 1.58415 Alpha virt. eigenvalues -- 1.62899 1.64404 1.67981 1.73245 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79218 1.85799 1.87087 1.89384 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05929 2.07782 Alpha virt. eigenvalues -- 2.09878 2.11355 2.18119 2.18368 2.23786 Alpha virt. eigenvalues -- 2.26190 2.27827 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51089 2.55038 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70152 2.75478 Alpha virt. eigenvalues -- 2.76755 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12433 4.12773 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37990 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60325 4.87095 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 0.00032 3 2PX -0.00007 -0.00001 0.00004 0.00009 -0.00005 4 2PY -0.00001 0.00000 -0.00001 -0.00005 -0.00003 5 2PZ -0.00003 -0.00001 -0.00004 0.00014 -0.00014 6 3S -0.00088 0.00041 0.00056 0.00021 -0.00042 7 3PX 0.00010 -0.00003 -0.00004 -0.00015 0.00041 8 3PY -0.00026 0.00012 -0.00012 0.00018 -0.00110 9 3PZ 0.00032 -0.00009 -0.00013 -0.00010 -0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 14 4XZ 0.00002 0.00001 -0.00002 0.00003 -0.00002 15 4YZ 0.00001 0.00000 0.00000 0.00004 0.00001 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 17 2S -0.00013 -0.00002 0.00008 -0.00040 0.00093 18 2PX -0.00004 -0.00002 -0.00004 0.00006 -0.00005 19 2PY 0.00000 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 0.00005 21 3S 0.00104 0.00003 -0.00054 0.00143 -0.00417 22 3PX 0.00011 0.00010 0.00018 -0.00077 0.00116 23 3PY 0.00042 -0.00001 -0.00038 0.00028 -0.00133 24 3PZ -0.00027 -0.00017 -0.00029 -0.00005 -0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 29 4XZ -0.00001 0.00000 0.00002 0.00008 -0.00009 30 4YZ -0.00002 -0.00001 -0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 -0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 -0.00093 33 2PX 0.00000 -0.00005 -0.00004 0.00006 0.00005 34 2PY 0.00001 0.00001 -0.00004 0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 -0.00005 36 3S -0.00047 0.00093 -0.00054 0.00142 0.00418 37 3PX 0.00004 0.00014 0.00018 -0.00077 -0.00117 38 3PY 0.00021 -0.00037 0.00038 -0.00027 -0.00133 39 3PZ -0.00002 -0.00032 -0.00029 -0.00005 0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 -0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 44 4XZ 0.00001 -0.00001 0.00002 0.00008 0.00009 45 4YZ 0.00000 0.00002 0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 -0.00032 48 2PX 0.00002 -0.00007 0.00004 0.00009 0.00005 49 2PY 0.00000 0.00001 0.00001 0.00005 -0.00002 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 0.00014 51 3S 0.00078 -0.00058 0.00056 0.00021 0.00042 52 3PX -0.00007 0.00007 -0.00004 -0.00015 -0.00041 53 3PY -0.00023 0.00017 0.00012 -0.00018 -0.00110 54 3PZ -0.00023 0.00024 -0.00013 -0.00010 0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 -0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 -0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 59 4XZ 0.00000 0.00002 -0.00002 0.00003 0.00002 60 4YZ 0.00001 -0.00001 0.00000 -0.00004 0.00001 61 5 H 1S 0.00004 -0.00001 -0.00003 0.00005 0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 0.00013 63 6 H 1S -0.00002 0.00003 -0.00003 0.00005 -0.00002 64 2S 0.00004 -0.00005 -0.00005 -0.00014 -0.00013 65 7 C 1S 0.00001 0.00000 -0.00012 0.70259 -0.70182 66 2S 0.00026 0.00013 -0.00037 0.03463 -0.03559 67 2PX -0.00026 -0.00001 -0.00006 -0.00042 0.00032 68 2PY -0.00014 -0.00006 -0.00013 -0.00028 -0.00007 69 2PZ 0.00022 0.00003 0.00003 0.00052 -0.00061 70 3S -0.00207 -0.00029 0.00100 -0.00728 0.01890 71 3PX 0.00111 -0.00023 -0.00084 -0.00005 0.00002 72 3PY 0.00065 0.00018 0.00051 0.00055 0.00447 73 3PZ -0.00102 0.00018 0.00071 -0.00060 0.00249 74 4XX 0.00010 0.00000 0.00012 -0.00639 0.00611 75 4YY 0.00012 -0.00008 -0.00003 -0.00643 0.00589 76 4ZZ 0.00005 -0.00004 -0.00006 -0.00635 0.00607 77 4XY 0.00006 0.00004 -0.00004 0.00009 0.00004 78 4XZ -0.00007 0.00000 -0.00017 -0.00020 0.00020 79 4YZ -0.00006 -0.00005 -0.00001 0.00008 -0.00001 80 8 C 1S -0.00001 0.00000 -0.00012 0.70147 0.70293 81 2S -0.00001 0.00029 -0.00037 0.03457 0.03565 82 2PX 0.00011 -0.00023 -0.00006 -0.00042 -0.00032 83 2PY -0.00001 0.00015 0.00013 0.00028 -0.00007 84 2PZ -0.00008 0.00021 0.00003 0.00052 0.00061 85 3S 0.00073 -0.00196 0.00100 -0.00726 -0.01891 86 3PX -0.00073 0.00087 -0.00084 -0.00005 -0.00002 87 3PY 0.00015 -0.00066 -0.00051 -0.00056 0.00447 88 3PZ 0.00064 -0.00081 0.00071 -0.00060 -0.00249 89 4XX -0.00005 0.00009 0.00012 -0.00638 -0.00612 90 4YY -0.00013 0.00006 -0.00003 -0.00642 -0.00590 91 4ZZ -0.00006 0.00003 -0.00006 -0.00634 -0.00608 92 4XY -0.00001 -0.00008 0.00004 -0.00009 0.00004 93 4XZ 0.00003 -0.00006 -0.00017 -0.00020 -0.00020 94 4YZ 0.00001 0.00007 0.00001 -0.00008 -0.00001 95 9 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 96 2S -0.00003 0.00006 -0.00012 -0.00010 -0.00006 97 10 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 98 2S 0.00007 0.00000 -0.00012 -0.00010 0.00006 99 11 C 1S -0.00001 0.00002 -0.00002 -0.00007 -0.00005 100 2S -0.00006 0.00012 -0.00005 -0.00009 -0.00007 101 2PX 0.00002 0.00000 0.00004 0.00013 0.00014 102 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 103 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 104 3S 0.00047 -0.00084 0.00003 0.00021 -0.00052 105 3PX -0.00027 0.00039 -0.00022 -0.00031 -0.00031 106 3PY -0.00017 0.00002 -0.00017 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4XX -0.00674 75 4YY 0.00492 76 4ZZ -0.00147 77 4XY 0.01211 78 4XZ 0.01183 79 4YZ 0.01347 80 8 C 1S 1.99220 81 2S 0.70368 82 2PX 0.60645 83 2PY 0.75458 84 2PZ 0.64390 85 3S 0.48908 86 3PX 0.27374 87 3PY 0.17608 88 3PZ 0.24779 89 4XX -0.00674 90 4YY 0.00492 91 4ZZ -0.00147 92 4XY 0.01211 93 4XZ 0.01183 94 4YZ 0.01347 95 9 H 1S 0.53316 96 2S 0.34211 97 10 H 1S 0.53316 98 2S 0.34212 99 11 C 1S 1.99218 100 2S 0.68146 101 2PX 0.70887 102 2PY 0.68425 103 2PZ 0.71024 104 3S 0.58576 105 3PX 0.31161 106 3PY 0.27243 107 3PZ 0.30474 108 4XX 0.00442 109 4YY -0.00230 110 4ZZ 0.00462 111 4XY 0.00713 112 4XZ 0.00536 113 4YZ 0.00752 114 12 H 1S 0.53342 115 2S 0.33924 116 13 H 1S 0.52925 117 2S 0.32172 118 14 C 1S 1.99218 119 2S 0.68146 120 2PX 0.70886 121 2PY 0.68425 122 2PZ 0.71024 123 3S 0.58577 124 3PX 0.31163 125 3PY 0.27241 126 3PZ 0.30475 127 4XX 0.00442 128 4YY -0.00230 129 4ZZ 0.00462 130 4XY 0.00713 131 4XZ 0.00535 132 4YZ 0.00752 133 15 H 1S 0.53342 134 2S 0.33923 135 16 H 1S 0.52925 136 2S 0.32172 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31107 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90460 144 2PY 0.96627 145 2PZ 1.04402 146 3S 1.01129 147 3PX 0.48631 148 3PY 0.56110 149 3PZ 0.60066 150 4XX 0.00299 151 4YY -0.00142 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89849 158 2PX 0.90459 159 2PY 0.96624 160 2PZ 1.04403 161 3S 1.01133 162 3PX 0.48632 163 3PY 0.56110 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00583 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67629 174 2PY 0.53364 175 2PZ 0.77484 176 3S 0.44898 177 3PX 0.18877 178 3PY 0.10122 179 3PZ 0.28847 180 4XX 0.00761 181 4YY 0.00402 182 4ZZ 0.01050 183 4XY 0.02513 184 4XZ 0.01634 185 4YZ 0.01270 186 22 H 1S 0.54104 187 2S 0.30637 188 23 H 1S 0.54065 189 2S 0.33335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863714 0.567575 -0.040449 0.513834 0.366953 -0.050069 2 C 0.567575 4.996726 -0.023077 -0.040454 -0.049076 0.005863 3 C -0.040449 -0.023077 4.996763 0.567561 0.005863 -0.049075 4 C 0.513834 -0.040454 0.567561 4.863742 -0.050069 0.366954 5 H 0.366953 -0.049076 0.005863 -0.050069 0.612031 -0.007056 6 H -0.050069 0.005863 -0.049075 0.366954 -0.007056 0.612029 7 C -0.014269 0.108657 -0.005100 -0.027140 0.000047 0.000247 8 C -0.027133 -0.005092 0.108679 -0.014285 0.000247 0.000046 9 H 0.007059 0.000197 0.361728 -0.038390 -0.000146 -0.007911 10 H -0.038391 0.361729 0.000197 0.007059 -0.007911 -0.000146 11 C -0.030117 -0.035091 0.371235 -0.024795 -0.000116 0.005622 12 H 0.000899 0.001629 -0.037712 0.003490 0.000016 -0.000185 13 H 0.001827 0.002205 -0.034286 -0.005806 -0.000002 -0.000064 14 C -0.024797 0.371244 -0.035090 -0.030117 0.005622 -0.000116 15 H 0.003489 -0.037705 0.001629 0.000899 -0.000185 0.000016 16 H -0.005807 -0.034293 0.002205 0.001827 -0.000064 -0.000002 17 H 0.001155 0.001566 -0.025393 -0.000241 0.000012 -0.000105 18 H -0.000242 -0.025379 0.001567 0.001155 -0.000105 0.000012 19 O 0.001625 -0.020433 -0.000063 0.002495 0.000454 -0.000013 20 O 0.002493 -0.000063 -0.020447 0.001625 -0.000013 0.000455 21 C 0.002093 0.001061 0.001062 0.002094 0.000109 0.000109 22 H -0.000026 0.000223 0.000223 -0.000027 0.000087 0.000087 23 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 7 8 9 10 11 12 1 C -0.014269 -0.027133 0.007059 -0.038391 -0.030117 0.000899 2 C 0.108657 -0.005092 0.000197 0.361729 -0.035091 0.001629 3 C -0.005100 0.108679 0.361728 0.000197 0.371235 -0.037712 4 C -0.027140 -0.014285 -0.038390 0.007059 -0.024795 0.003490 5 H 0.000047 0.000247 -0.000146 -0.007911 -0.000116 0.000016 6 H 0.000247 0.000046 -0.007911 -0.000146 0.005622 -0.000185 7 C 4.925820 0.511385 0.000945 -0.008921 -0.008677 0.000464 8 C 0.511385 4.925865 -0.008929 0.000944 -0.016338 -0.005290 9 H 0.000945 -0.008929 0.610151 -0.000003 -0.053191 -0.001211 10 H -0.008921 0.000944 -0.000003 0.610156 0.005215 -0.000165 11 C -0.008677 -0.016338 -0.053191 0.005215 5.075096 0.356909 12 H 0.000464 -0.005290 -0.001211 -0.000165 0.356909 0.625250 13 H 0.000388 0.002107 -0.000543 -0.000109 0.368641 -0.043449 14 C -0.016322 -0.008675 0.005215 -0.053192 0.329146 -0.028744 15 H -0.005286 0.000464 -0.000165 -0.001212 -0.028743 -0.011487 16 H 0.002106 0.000388 -0.000109 -0.000541 -0.035155 0.004711 17 H -0.045552 0.363407 0.000006 -0.000045 -0.002067 0.007916 18 H 0.363413 -0.045553 -0.000045 0.000007 0.000178 -0.000511 19 O 0.232658 -0.040901 -0.000014 0.000694 0.000172 -0.000004 20 O -0.040899 0.232638 0.000695 -0.000014 0.000367 0.000142 21 C -0.062518 -0.062513 -0.000074 -0.000074 0.000003 -0.000011 22 H 0.005087 0.005086 0.000003 0.000003 -0.000003 -0.000001 23 H 0.005054 0.005053 0.000000 0.000000 0.000003 0.000001 13 14 15 16 17 18 1 C 0.001827 -0.024797 0.003489 -0.005807 0.001155 -0.000242 2 C 0.002205 0.371244 -0.037705 -0.034293 0.001566 -0.025379 3 C -0.034286 -0.035090 0.001629 0.002205 -0.025393 0.001567 4 C -0.005806 -0.030117 0.000899 0.001827 -0.000241 0.001155 5 H -0.000002 0.005622 -0.000185 -0.000064 0.000012 -0.000105 6 H -0.000064 -0.000116 0.000016 -0.000002 -0.000105 0.000012 7 C 0.000388 -0.016322 -0.005286 0.002106 -0.045552 0.363413 8 C 0.002107 -0.008675 0.000464 0.000388 0.363407 -0.045553 9 H -0.000543 0.005215 -0.000165 -0.000109 0.000006 -0.000045 10 H -0.000109 -0.053192 -0.001212 -0.000541 -0.000045 0.000007 11 C 0.368641 0.329146 -0.028743 -0.035155 -0.002067 0.000178 12 H -0.043449 -0.028744 -0.011487 0.004711 0.007916 -0.000511 13 H 0.601469 -0.035152 0.004711 -0.010679 -0.000275 0.000014 14 C -0.035152 5.075070 0.356911 0.368646 0.000177 -0.002065 15 H 0.004711 0.356911 0.625239 -0.043449 -0.000511 0.007909 16 H -0.010679 0.368646 -0.043449 0.601470 0.000014 -0.000275 17 H -0.000275 0.000177 -0.000511 0.000014 0.566964 -0.000241 18 H 0.000014 -0.002065 0.007909 -0.000275 -0.000241 0.566948 19 O -0.000001 0.000367 0.000142 -0.000024 0.002095 -0.034867 20 O -0.000024 0.000172 -0.000004 -0.000001 -0.034865 0.002095 21 C 0.000000 0.000003 -0.000011 0.000000 0.005511 0.005511 22 H 0.000000 -0.000003 -0.000001 0.000000 -0.000316 -0.000316 23 H 0.000000 0.000003 0.000001 0.000000 0.000722 0.000722 19 20 21 22 23 1 C 0.001625 0.002493 0.002093 -0.000026 0.000173 2 C -0.020433 -0.000063 0.001061 0.000223 -0.000104 3 C -0.000063 -0.020447 0.001062 0.000223 -0.000104 4 C 0.002495 0.001625 0.002094 -0.000027 0.000173 5 H 0.000454 -0.000013 0.000109 0.000087 0.000002 6 H -0.000013 0.000455 0.000109 0.000087 0.000002 7 C 0.232658 -0.040899 -0.062518 0.005087 0.005054 8 C -0.040901 0.232638 -0.062513 0.005086 0.005053 9 H -0.000014 0.000695 -0.000074 0.000003 0.000000 10 H 0.000694 -0.000014 -0.000074 0.000003 0.000000 11 C 0.000172 0.000367 0.000003 -0.000003 0.000003 12 H -0.000004 0.000142 -0.000011 -0.000001 0.000001 13 H -0.000001 -0.000024 0.000000 0.000000 0.000000 14 C 0.000367 0.000172 0.000003 -0.000003 0.000003 15 H 0.000142 -0.000004 -0.000011 -0.000001 0.000001 16 H -0.000024 -0.000001 0.000000 0.000000 0.000000 17 H 0.002095 -0.034865 0.005511 -0.000316 0.000722 18 H -0.034867 0.002095 0.005511 -0.000316 0.000722 19 O 8.198839 -0.046024 0.265682 -0.034073 -0.050483 20 O -0.046024 8.198912 0.265663 -0.034073 -0.050475 21 C 0.265682 0.265663 4.653411 0.370049 0.344919 22 H -0.034073 -0.034073 0.370049 0.603042 -0.067638 23 H -0.050483 -0.050475 0.344919 -0.067638 0.685975 Mulliken charges: 1 1 C -0.101588 2 C -0.147908 3 C -0.147912 4 C -0.101584 5 H 0.123301 6 H 0.123301 7 C 0.078414 8 C 0.078400 9 H 0.124730 10 H 0.124722 11 C -0.278292 12 H 0.127343 13 H 0.149027 14 C -0.278302 15 H 0.127349 16 H 0.149031 17 H 0.160067 18 H 0.160068 19 O -0.478321 20 O -0.478354 21 C 0.207918 22 H 0.152584 23 H 0.126005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021713 2 C -0.023186 3 C -0.023182 4 C 0.021717 7 C 0.238482 8 C 0.238467 11 C -0.001921 14 C -0.001922 19 O -0.478321 20 O -0.478354 21 C 0.486507 APT charges: 1 1 C -0.068025 2 C 0.096360 3 C 0.096361 4 C -0.068072 5 H 0.007987 6 H 0.007990 7 C 0.311542 8 C 0.311511 9 H -0.023337 10 H -0.023350 11 C 0.094289 12 H -0.045914 13 H -0.051912 14 C 0.094278 15 H -0.045908 16 H -0.051912 17 H 0.010279 18 H 0.010275 19 O -0.647160 20 O -0.647110 21 C 0.812957 22 H -0.052726 23 H -0.128404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060037 2 C 0.073010 3 C 0.073024 4 C -0.060082 7 C 0.321817 8 C 0.321790 11 C -0.003537 14 C -0.003542 19 O -0.647160 20 O -0.647110 21 C 0.631827 Electronic spatial extent (au): = 1485.1837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0000 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5567 YY= -66.3029 ZZ= -62.1438 XY= 0.0005 XZ= -2.8235 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4444 YY= -2.3017 ZZ= 1.8573 XY= 0.0005 XZ= -2.8235 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7729 YYY= 0.0003 ZZZ= -0.9009 XYY= 4.0794 XXY= -0.0019 XXZ= 0.4492 XZZ= -11.0201 YZZ= -0.0017 YYZ= -2.8064 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9193 YYYY= -453.5168 ZZZZ= -374.8152 XXXY= 0.0082 XXXZ= -18.8643 YYYX= -0.0019 YYYZ= -0.0003 ZZZX= -10.3956 ZZZY= 0.0022 XXYY= -281.2268 XXZZ= -255.2298 YYZZ= -134.4998 XXYZ= -0.0007 YYXZ= -1.1856 ZZXY= 0.0000 N-N= 6.491440281431D+02 E-N=-2.463395856773D+03 KE= 4.958692627883D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026258 2 O -19.168139 29.026362 3 O -10.286018 15.888299 4 O -10.237376 15.880866 5 O -10.236769 15.892190 6 O -10.185786 15.881676 7 O -10.185616 15.887771 8 O -10.185000 15.891292 9 O -10.184984 15.885122 10 O -10.169179 15.876564 11 O -10.168689 15.886139 12 O -1.102109 2.290456 13 O -1.006399 2.783782 14 O -0.830584 1.393775 15 O -0.761095 1.732924 16 O -0.735993 1.473515 17 O -0.729961 1.511909 18 O -0.641461 1.871418 19 O -0.607845 1.695548 20 O -0.606734 1.506319 21 O -0.585296 1.405904 22 O -0.528806 1.344203 23 O -0.500670 1.235696 24 O -0.494694 0.988509 25 O -0.470844 1.372462 26 O -0.453092 1.129640 27 O -0.451443 1.558083 28 O -0.439885 1.455836 29 O -0.408475 1.373777 30 O -0.397520 1.222884 31 O -0.388482 1.335043 32 O -0.379526 1.738305 33 O -0.362686 1.577646 34 O -0.351210 2.029738 35 O -0.345824 1.372090 36 O -0.328486 2.079984 37 O -0.322521 1.475111 38 O -0.317249 1.376131 39 O -0.274648 1.485750 40 O -0.196484 1.364431 41 O -0.190523 1.731220 42 V -0.004622 1.485914 43 V 0.015429 1.609506 44 V 0.081002 0.915254 45 V 0.109307 1.687692 46 V 0.112674 1.183818 47 V 0.119658 0.934102 48 V 0.130575 1.027776 49 V 0.133831 1.168439 50 V 0.145672 1.769729 51 V 0.154503 1.476377 52 V 0.169648 1.340571 53 V 0.171646 1.166234 54 V 0.175194 1.480421 55 V 0.180017 1.673757 56 V 0.197234 1.280036 57 V 0.202999 1.210228 58 V 0.212517 2.247477 59 V 0.242896 1.377350 60 V 0.243183 1.426395 61 V 0.247892 1.298397 62 V 0.305768 1.659874 63 V 0.317431 1.461577 64 V 0.328663 1.784583 65 V 0.375847 2.420418 66 V 0.435524 1.974848 67 V 0.470782 1.836081 68 V 0.482679 1.849475 69 V 0.487323 1.723649 70 V 0.505738 1.943785 71 V 0.530411 2.088324 72 V 0.534107 2.109452 73 V 0.546824 2.682776 74 V 0.570172 2.010549 75 V 0.573646 2.105217 76 V 0.582494 1.892985 77 V 0.582918 2.333052 78 V 0.605968 2.037511 79 V 0.626453 1.941507 80 V 0.646686 2.544740 81 V 0.651716 2.585714 82 V 0.680281 2.396436 83 V 0.691767 2.207363 84 V 0.725480 2.419993 85 V 0.738152 2.502925 86 V 0.747071 2.102193 87 V 0.763054 2.595473 88 V 0.804861 2.689980 89 V 0.813008 2.493182 90 V 0.824743 2.636382 91 V 0.835674 2.550308 92 V 0.847824 2.543971 93 V 0.849115 2.717503 94 V 0.859132 2.467491 95 V 0.866605 2.758921 96 V 0.882315 2.477223 97 V 0.888053 2.763377 98 V 0.891083 2.716590 99 V 0.897255 2.420998 100 V 0.904022 2.640309 101 V 0.919493 2.645931 102 V 0.950562 2.581727 103 V 0.962271 2.723163 104 V 0.973373 2.502480 105 V 0.985599 2.702288 106 V 1.011338 2.626574 107 V 1.053429 2.444076 108 V 1.076141 2.863365 109 V 1.120399 2.670385 110 V 1.129685 2.448635 111 V 1.140314 2.491349 112 V 1.148122 2.912376 113 V 1.199602 2.731495 114 V 1.202989 2.410052 115 V 1.251524 2.443009 116 V 1.289954 2.615064 117 V 1.314303 3.087866 118 V 1.329332 2.513739 119 V 1.399909 2.550932 120 V 1.415035 2.593767 121 V 1.441391 2.613856 122 V 1.462966 2.614738 123 V 1.486721 2.665757 124 V 1.533130 2.751254 125 V 1.563907 2.815436 126 V 1.584149 2.784706 127 V 1.628986 2.826446 128 V 1.644044 2.794696 129 V 1.679811 2.874999 130 V 1.732446 2.883951 131 V 1.746846 2.873355 132 V 1.759793 3.108724 133 V 1.792177 3.008128 134 V 1.857992 3.081148 135 V 1.870875 3.167655 136 V 1.893836 3.375157 137 V 1.898627 3.265949 138 V 1.944163 3.272813 139 V 1.961289 3.454040 140 V 1.963135 3.440099 141 V 1.988867 3.731161 142 V 2.013185 3.677475 143 V 2.015464 3.676494 144 V 2.023228 3.500480 145 V 2.059287 3.569039 146 V 2.077819 3.498437 147 V 2.098785 3.469645 148 V 2.113553 3.535490 149 V 2.181187 3.674542 150 V 2.183679 3.631460 151 V 2.237856 3.551336 152 V 2.261896 3.625819 153 V 2.278269 3.581074 154 V 2.279632 3.533984 155 V 2.316284 3.724505 156 V 2.318617 3.591502 157 V 2.372400 3.754118 158 V 2.414593 3.847208 159 V 2.448609 3.809427 160 V 2.459891 3.794901 161 V 2.464056 3.874358 162 V 2.482319 3.840128 163 V 2.510886 4.035238 164 V 2.550382 3.953478 165 V 2.590762 4.382777 166 V 2.633652 4.414831 167 V 2.648749 4.252936 168 V 2.674128 4.230534 169 V 2.691907 4.389542 170 V 2.701523 4.314777 171 V 2.754778 4.306911 172 V 2.767554 4.287510 173 V 2.803455 4.638568 174 V 2.888697 4.501866 175 V 2.896769 4.660120 176 V 2.943394 4.756901 177 V 3.132755 4.935499 178 V 3.137583 4.878390 179 V 4.011837 10.923767 180 V 4.124328 10.774148 181 V 4.127728 10.127336 182 V 4.223108 10.317866 183 V 4.288375 10.231859 184 V 4.360764 10.435635 185 V 4.379902 10.329710 186 V 4.448621 10.394597 187 V 4.509000 10.502713 188 V 4.603251 10.567462 189 V 4.870950 11.529643 Total kinetic energy from orbitals= 4.958692627883D+02 Exact polarizability: 113.357 -0.001 96.187 1.771 0.000 95.221 Approx polarizability: 162.475 -0.004 175.999 16.890 0.004 166.124 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 --- -520.8973 -6.4375 -4.6423 -4.5321 -0.0006 -0.0001 Low frequencies --- 0.0011 65.8918 111.2353 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1836132 6.7636490 5.4454484 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 -- -520.8973 65.8811 111.2346 Red. masses -- 7.0570 3.4202 2.2879 Frc consts -- 1.1282 0.0087 0.0167 IR Inten -- 0.5109 0.3413 1.2847 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 4 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 5 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 6 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.04 7 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 8 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 9 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 10 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 11 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 12 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 13 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 14 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 15 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 16 1 0.06 0.02 -0.15 0.01 0.01 -0.33 0.01 0.00 0.08 17 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 18 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 23 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 4 5 6 A A A Frequencies -- 131.8484 162.6184 167.6878 Red. masses -- 4.4025 2.6034 4.6545 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0368 1.0871 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.04 0.04 0.09 0.03 0.22 0.00 0.13 2 6 0.24 -0.10 0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 -0.24 -0.10 -0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 4 6 -0.08 -0.04 -0.04 -0.03 0.09 -0.03 0.22 0.00 0.13 5 1 0.13 -0.04 0.07 0.09 0.10 0.07 0.37 0.00 0.21 6 1 -0.13 -0.04 -0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 7 6 -0.07 0.05 -0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 8 6 0.07 0.05 0.07 0.04 -0.04 0.03 0.03 0.00 0.05 9 1 -0.32 -0.11 -0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 10 1 0.32 -0.11 0.16 0.05 0.02 0.13 0.03 0.00 0.10 11 6 -0.14 -0.02 -0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 12 1 -0.22 -0.16 -0.11 0.40 0.13 0.09 -0.19 0.00 -0.01 13 1 -0.20 0.18 -0.12 0.09 -0.18 0.39 -0.05 0.00 -0.14 14 6 0.14 -0.02 0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 15 1 0.22 -0.16 0.11 -0.41 0.13 -0.09 -0.18 0.00 -0.01 16 1 0.20 0.18 0.12 -0.10 -0.18 -0.39 -0.05 0.00 -0.14 17 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 -0.02 0.07 18 1 0.00 0.04 -0.03 0.01 -0.04 -0.01 0.13 0.02 0.07 19 8 -0.06 0.05 -0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 0.06 0.05 0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 0.08 23 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 7 8 9 A A A Frequencies -- 232.5548 264.5667 391.1496 Red. masses -- 4.1720 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2950 IR Inten -- 0.0749 0.7801 3.5606 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 4 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 5 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 6 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 7 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 8 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 9 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 10 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 11 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 12 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 13 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 14 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 15 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 16 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 17 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 18 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 23 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 10 11 12 A A A Frequencies -- 527.5316 549.2844 582.5810 Red. masses -- 3.2821 5.4810 3.8362 Frc consts -- 0.5382 0.9743 0.7671 IR Inten -- 3.0244 0.0083 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 0.08 0.07 0.18 -0.20 -0.12 -0.03 -0.03 2 6 -0.09 0.02 -0.05 0.08 0.06 -0.16 0.07 -0.03 0.04 3 6 0.09 0.02 0.05 -0.08 0.06 0.16 -0.07 -0.03 -0.04 4 6 -0.23 -0.03 -0.08 -0.07 0.18 0.20 0.12 -0.03 0.02 5 1 0.52 -0.08 0.21 0.04 0.02 -0.31 -0.28 0.00 -0.09 6 1 -0.52 -0.08 -0.21 -0.04 0.02 0.31 0.28 -0.01 0.09 7 6 0.12 0.01 0.10 0.01 -0.02 0.02 0.20 0.01 0.22 8 6 -0.12 0.01 -0.10 -0.01 -0.02 -0.02 -0.20 0.01 -0.22 9 1 -0.04 0.00 -0.02 0.09 0.07 -0.09 -0.04 -0.03 0.02 10 1 0.04 0.00 0.02 -0.09 0.07 0.09 0.04 -0.03 -0.02 11 6 0.01 -0.02 -0.01 -0.16 -0.21 0.14 -0.03 0.01 0.00 12 1 -0.13 -0.05 0.01 -0.25 -0.16 0.18 0.10 0.03 -0.01 13 1 0.07 -0.03 -0.20 -0.17 -0.13 0.06 -0.06 0.02 0.16 14 6 -0.01 -0.02 0.01 0.16 -0.21 -0.14 0.03 0.01 0.00 15 1 0.13 -0.05 -0.01 0.25 -0.16 -0.18 -0.10 0.03 0.01 16 1 -0.07 -0.03 0.20 0.17 -0.13 -0.06 0.06 0.02 -0.16 17 1 -0.05 0.05 -0.03 -0.01 -0.04 -0.03 -0.36 -0.05 -0.34 18 1 0.05 0.05 0.03 0.01 -0.04 0.03 0.36 -0.05 0.34 19 8 -0.03 0.01 -0.05 -0.02 -0.01 -0.01 -0.04 0.01 -0.09 20 8 0.03 0.01 0.05 0.02 -0.01 0.01 0.04 0.01 0.09 21 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 22 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 23 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 13 14 15 A A A Frequencies -- 597.3780 700.9894 744.6163 Red. masses -- 5.4914 1.1696 6.5783 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4049 19.8483 1.5320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 2 6 0.02 0.32 0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.02 -0.32 0.01 0.01 0.04 0.01 0.00 0.01 0.00 4 6 -0.07 -0.03 0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 5 1 -0.04 -0.22 0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 6 1 -0.04 0.22 0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 7 6 -0.06 -0.02 -0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 8 6 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 9 1 0.08 -0.31 -0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 10 1 0.08 0.31 -0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 11 6 0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 12 1 -0.08 0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 13 1 0.09 0.10 -0.21 0.00 0.00 0.00 0.01 0.03 -0.06 14 6 0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 15 1 -0.09 -0.04 -0.05 0.00 0.02 0.00 -0.06 0.02 0.01 16 1 0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 17 1 -0.20 0.01 -0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 18 1 -0.20 -0.01 -0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 19 8 0.00 0.01 0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 -0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 23 1 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 16 17 18 A A A Frequencies -- 781.1937 817.5811 818.3748 Red. masses -- 1.1467 1.6034 1.5532 Frc consts -- 0.4123 0.6315 0.6129 IR Inten -- 15.4347 0.9386 26.6191 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 -0.07 0.04 -0.08 -0.01 0.00 0.03 2 6 0.01 -0.04 0.01 -0.03 -0.06 -0.02 0.01 0.00 0.01 3 6 0.01 0.04 0.01 0.03 -0.06 0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 0.02 0.07 0.04 0.08 0.01 0.00 -0.03 5 1 -0.27 0.08 -0.09 0.28 -0.01 0.07 -0.13 0.05 0.00 6 1 -0.27 -0.08 -0.09 -0.28 -0.01 -0.07 0.13 0.05 0.00 7 6 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.12 -0.07 -0.03 8 6 0.01 0.02 0.00 -0.02 -0.04 0.01 -0.12 -0.07 0.03 9 1 -0.12 0.02 -0.03 -0.49 -0.14 -0.29 -0.02 0.00 -0.02 10 1 -0.12 -0.02 -0.03 0.49 -0.14 0.29 0.02 0.00 0.02 11 6 0.02 0.02 0.03 0.06 0.02 0.00 -0.04 0.00 0.01 12 1 -0.19 -0.10 0.02 -0.10 0.02 0.04 0.06 0.02 0.00 13 1 0.05 0.10 -0.20 0.10 0.01 -0.15 -0.07 0.02 0.11 14 6 0.02 -0.02 0.03 -0.06 0.02 0.00 0.04 0.00 -0.01 15 1 -0.19 0.10 0.02 0.10 0.02 -0.04 -0.06 0.02 0.00 16 1 0.05 -0.10 -0.20 -0.10 0.01 0.15 0.07 0.02 -0.11 17 1 -0.38 -0.18 -0.33 0.01 -0.02 0.04 0.40 0.20 0.48 18 1 -0.38 0.18 -0.34 -0.01 -0.02 -0.04 -0.40 0.20 -0.48 19 8 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.01 0.03 0.01 20 8 0.00 0.01 0.00 -0.03 0.04 0.02 0.01 0.03 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.00 19 20 21 A A A Frequencies -- 837.5961 849.3897 866.8110 Red. masses -- 1.9908 1.6201 3.8475 Frc consts -- 0.8229 0.6887 1.7033 IR Inten -- 0.6362 1.7944 11.9642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.06 0.04 0.01 -0.01 -0.04 0.01 -0.03 2 6 -0.01 -0.07 0.05 0.06 0.06 -0.01 0.01 -0.03 0.00 3 6 -0.01 0.07 0.05 0.06 -0.06 -0.01 -0.01 -0.03 0.00 4 6 -0.02 0.01 0.06 0.04 -0.01 -0.01 0.04 0.01 0.03 5 1 -0.09 0.02 0.05 -0.26 -0.01 -0.19 0.14 -0.01 0.05 6 1 -0.09 -0.02 0.05 -0.26 0.01 -0.19 -0.14 -0.01 -0.05 7 6 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.20 0.09 8 6 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.20 -0.09 9 1 -0.17 0.06 0.12 0.23 -0.04 0.00 -0.21 -0.06 -0.11 10 1 -0.17 -0.06 0.12 0.23 0.04 0.00 0.21 -0.06 0.11 11 6 0.02 0.12 -0.13 -0.11 -0.08 0.02 0.01 0.00 0.01 12 1 0.34 0.41 -0.08 0.18 0.16 0.06 -0.02 0.00 0.01 13 1 0.04 -0.18 0.22 -0.09 -0.31 0.29 0.02 0.01 -0.04 14 6 0.02 -0.12 -0.13 -0.11 0.08 0.02 -0.01 0.00 -0.01 15 1 0.34 -0.41 -0.08 0.18 -0.16 0.06 0.02 0.00 -0.01 16 1 0.04 0.18 0.22 -0.09 0.31 0.29 -0.02 0.01 0.04 17 1 -0.10 -0.06 -0.09 -0.17 -0.10 -0.15 0.31 0.38 0.16 18 1 -0.10 0.06 -0.09 -0.17 0.10 -0.15 -0.31 0.38 -0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 23 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 22 23 24 A A A Frequencies -- 925.8636 961.4590 961.7329 Red. masses -- 2.1421 1.2949 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6573 0.1783 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 4 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 5 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 6 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 7 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 8 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 9 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 10 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 11 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 12 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 13 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 14 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 15 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 16 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 17 1 0.05 0.03 0.06 0.08 0.16 0.12 -0.04 -0.01 0.01 18 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 972.1230 1008.1345 1016.8856 Red. masses -- 3.5434 1.7772 5.8224 Frc consts -- 1.9729 1.0642 3.5473 IR Inten -- 62.0302 6.3554 2.3016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 4 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 5 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 6 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 7 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 8 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 9 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 10 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 11 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 12 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 13 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 14 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 15 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 16 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 17 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.22 0.12 -0.13 18 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 23 1 0.00 -0.23 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 28 29 30 A A A Frequencies -- 1024.9469 1051.8534 1072.3350 Red. masses -- 2.8538 2.0157 1.8905 Frc consts -- 1.7663 1.3140 1.2808 IR Inten -- 4.6118 5.3945 82.6322 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.13 -0.04 -0.02 0.05 0.01 -0.03 0.01 2 6 0.04 0.14 0.04 0.08 0.04 0.04 -0.04 0.01 -0.01 3 6 0.04 -0.14 0.04 -0.08 0.04 -0.04 -0.04 -0.01 -0.01 4 6 0.01 -0.12 -0.13 0.04 -0.02 -0.05 0.01 0.03 0.01 5 1 0.17 0.11 -0.07 -0.06 -0.02 0.04 -0.03 -0.10 -0.05 6 1 0.17 -0.11 -0.07 0.06 -0.02 -0.04 -0.03 0.10 -0.05 7 6 -0.02 0.02 0.03 0.03 -0.01 -0.01 -0.06 0.10 0.05 8 6 -0.02 -0.02 0.03 -0.03 -0.01 0.01 -0.06 -0.10 0.05 9 1 -0.19 -0.16 0.33 0.12 0.07 0.08 0.13 0.02 0.06 10 1 -0.19 0.16 0.33 -0.12 0.07 -0.08 0.13 -0.02 0.06 11 6 -0.03 0.15 0.05 0.10 -0.01 0.14 0.01 0.01 -0.01 12 1 -0.18 0.30 0.14 -0.40 -0.13 0.19 0.02 -0.05 -0.04 13 1 -0.04 0.18 0.05 0.21 0.05 -0.40 -0.05 0.14 0.04 14 6 -0.03 -0.15 0.05 -0.10 -0.01 -0.14 0.01 -0.01 -0.01 15 1 -0.18 -0.30 0.14 0.40 -0.13 -0.19 0.02 0.05 -0.04 16 1 -0.04 -0.18 0.05 -0.21 0.05 0.40 -0.05 -0.14 0.04 17 1 -0.05 -0.10 -0.04 -0.01 0.01 0.03 0.27 -0.52 -0.16 18 1 -0.05 0.10 -0.04 0.01 0.01 -0.03 0.27 0.52 -0.16 19 8 0.01 0.02 -0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 20 8 0.01 -0.02 -0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 21 6 0.03 0.00 -0.02 0.00 -0.01 0.00 -0.14 0.00 0.01 22 1 0.04 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.05 23 1 0.03 0.00 -0.01 0.00 0.04 0.00 -0.20 0.00 0.11 31 32 33 A A A Frequencies -- 1080.1823 1111.3724 1163.9728 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0754 1.2708 1.2020 IR Inten -- 1.4128 4.7900 9.4580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 0.10 0.04 0.00 0.00 0.00 5 1 -0.02 0.02 0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 6 1 0.02 0.02 -0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 7 6 -0.13 0.00 0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 8 6 0.13 0.00 -0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 9 1 -0.02 0.01 0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 10 1 0.02 0.01 -0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 11 6 0.00 0.00 0.02 -0.03 0.11 0.04 0.00 0.00 0.00 12 1 -0.03 -0.03 0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 13 1 0.01 0.03 -0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 14 6 0.00 0.00 -0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 15 1 0.03 -0.03 -0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 16 1 -0.01 0.03 0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 17 1 0.60 0.07 0.07 -0.05 0.08 0.02 -0.07 0.13 0.07 18 1 -0.60 0.07 -0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 19 8 0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 -0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 23 1 0.00 -0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 34 35 36 A A A Frequencies -- 1187.6560 1191.3296 1198.8321 Red. masses -- 1.1795 1.1627 1.9762 Frc consts -- 0.9803 0.9723 1.6734 IR Inten -- 65.4679 0.0072 235.4242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.00 0.00 -0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.00 0.00 -0.02 0.02 0.04 -0.06 0.01 0.00 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 5 1 -0.06 0.37 0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.13 6 1 -0.06 -0.37 0.22 -0.06 -0.36 0.21 0.03 0.21 -0.13 7 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 8 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.06 0.04 0.06 9 1 0.22 0.02 -0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 10 1 0.22 -0.02 -0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 11 6 0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.14 0.28 0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 13 1 0.03 -0.01 -0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 14 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 -0.14 -0.28 0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 16 1 0.03 0.01 -0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 17 1 -0.03 0.06 0.07 0.03 0.00 0.01 -0.37 0.35 0.20 18 1 -0.03 -0.06 0.07 -0.03 0.00 -0.01 -0.37 -0.35 0.20 19 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 0.04 0.00 -0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 -0.04 0.00 0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.12 0.00 0.02 0.00 0.01 0.00 -0.17 0.00 0.04 23 1 0.03 0.00 -0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 37 38 39 A A A Frequencies -- 1212.5937 1233.9261 1290.5945 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9331 0.9895 1.0718 IR Inten -- 0.3216 4.8152 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.04 0.01 0.03 0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.03 -0.02 0.00 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 0.17 0.09 -0.01 -0.02 -0.01 6 1 0.00 0.01 0.00 -0.02 -0.17 0.09 0.01 -0.02 0.01 7 6 0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 8 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 -0.02 -0.13 0.02 0.01 -0.01 10 1 0.00 0.00 0.00 0.00 0.02 -0.13 -0.02 0.01 0.01 11 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.04 0.00 -0.03 12 1 0.00 0.00 0.00 0.15 -0.22 -0.15 -0.09 0.42 0.14 13 1 0.00 0.00 0.00 -0.25 0.43 0.28 0.16 -0.48 -0.15 14 6 0.00 0.00 0.00 -0.02 0.00 -0.03 0.04 0.00 0.03 15 1 0.00 0.00 0.00 0.15 0.22 -0.15 0.09 0.42 -0.14 16 1 0.00 0.00 0.00 -0.25 -0.43 0.28 -0.16 -0.48 0.15 17 1 0.03 -0.08 -0.02 -0.11 0.06 0.01 -0.03 0.06 0.04 18 1 -0.03 -0.08 0.02 -0.11 -0.06 0.01 0.03 0.06 -0.04 19 8 -0.01 0.01 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 40 41 42 A A A Frequencies -- 1305.0044 1324.0213 1370.2918 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5258 9.8533 0.9091 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 0.06 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 0.06 0.02 -0.08 0.01 -0.01 -0.03 3 6 0.00 0.00 0.00 0.06 -0.02 -0.08 -0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.02 -0.05 0.06 -0.01 -0.03 0.02 5 1 0.00 -0.01 -0.01 -0.04 0.14 0.12 -0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 -0.14 0.12 0.03 0.23 -0.13 7 6 -0.06 -0.06 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 8 6 0.06 -0.06 -0.05 -0.02 0.03 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.06 -0.02 -0.03 0.16 -0.01 -0.28 10 1 0.00 0.00 -0.01 0.06 0.02 -0.03 -0.16 -0.01 0.28 11 6 0.00 0.00 0.01 -0.06 0.13 0.05 -0.05 0.08 0.05 12 1 0.00 -0.07 -0.02 0.23 -0.42 -0.23 0.18 -0.35 -0.17 13 1 -0.02 0.06 0.03 0.13 -0.27 -0.14 0.13 -0.29 -0.13 14 6 0.00 0.00 -0.01 -0.06 -0.13 0.05 0.05 0.08 -0.05 15 1 0.00 -0.07 0.02 0.23 0.42 -0.23 -0.18 -0.35 0.17 16 1 0.02 0.06 -0.03 0.13 0.27 -0.14 -0.13 -0.29 0.13 17 1 -0.36 0.46 0.22 0.14 -0.07 -0.02 -0.01 0.00 0.00 18 1 0.36 0.46 -0.22 0.14 0.07 -0.02 0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 1 0.00 -0.40 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1425 1459.6239 1461.2534 Red. masses -- 1.5824 1.3463 2.8438 Frc consts -- 1.8408 1.6900 3.5776 IR Inten -- 2.7880 5.4387 58.7339 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 2 6 -0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 4 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 0.09 -0.05 5 1 0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 0.12 0.08 6 1 -0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 7 6 0.00 0.00 0.00 -0.05 -0.03 0.04 0.07 0.23 -0.01 8 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 9 1 -0.15 -0.05 0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 10 1 0.15 -0.05 -0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 11 6 -0.06 0.05 0.06 0.00 0.00 0.00 0.01 0.07 0.00 12 1 0.11 -0.23 -0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 13 1 0.06 -0.18 -0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 14 6 0.06 0.05 -0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 1 -0.11 -0.23 0.08 0.01 0.00 0.00 0.02 0.20 -0.10 16 1 -0.06 -0.18 0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 17 1 0.00 0.00 0.00 -0.10 0.15 0.05 -0.41 0.16 0.17 18 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 -0.03 23 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 0.07 46 47 48 A A A Frequencies -- 1483.5654 1518.1590 1539.0046 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6963 IR Inten -- 9.6929 0.8050 9.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.04 -0.01 0.01 0.02 0.00 0.04 0.02 2 6 -0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 -0.01 -0.02 3 6 -0.06 0.00 0.13 0.00 -0.01 0.01 0.01 0.01 -0.02 4 6 0.02 -0.12 -0.04 0.01 0.01 -0.02 0.00 -0.04 0.02 5 1 0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 -0.03 -0.02 6 1 0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 8 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 9 1 0.22 0.01 -0.48 0.01 -0.01 -0.02 -0.02 0.01 0.01 10 1 0.22 -0.01 -0.48 -0.01 -0.01 0.02 -0.02 -0.01 0.01 11 6 0.01 0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.04 0.04 12 1 0.11 -0.10 -0.09 -0.45 -0.21 -0.01 0.44 0.23 0.02 13 1 0.06 -0.07 -0.08 -0.01 -0.24 0.43 0.00 0.25 -0.42 14 6 0.01 -0.03 -0.01 -0.03 0.04 0.03 -0.04 0.04 0.04 15 1 0.11 0.10 -0.09 0.45 -0.21 0.01 0.44 -0.23 0.02 16 1 0.06 0.07 -0.08 0.01 -0.24 -0.43 0.00 -0.25 -0.42 17 1 0.04 -0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 0.05 18 1 0.04 0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.01 23 1 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.03 49 50 51 A A A Frequencies -- 1568.9724 1573.4533 1613.1553 Red. masses -- 2.6889 1.2357 3.8026 Frc consts -- 3.8999 1.8025 5.8302 IR Inten -- 18.6478 1.1819 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.19 0.09 0.00 -0.05 -0.02 -0.07 0.12 0.22 2 6 0.03 -0.08 -0.09 -0.01 0.02 0.02 0.08 -0.09 -0.21 3 6 0.03 0.08 -0.09 -0.01 -0.02 0.02 -0.08 -0.09 0.21 4 6 -0.02 -0.19 0.09 0.00 0.05 -0.02 0.07 0.12 -0.21 5 1 0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 6 0.00 0.13 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 8 6 0.00 -0.13 -0.01 -0.01 0.05 0.01 0.01 0.00 0.00 9 1 -0.03 0.08 0.00 0.01 -0.02 0.00 0.15 -0.10 -0.24 10 1 -0.03 -0.08 0.00 0.01 0.02 0.00 -0.15 -0.10 0.24 11 6 0.02 -0.02 -0.01 0.00 0.01 0.00 0.02 0.01 -0.03 12 1 -0.31 -0.01 0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 13 1 -0.06 -0.04 0.26 0.01 0.00 -0.06 0.03 0.05 -0.13 14 6 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.03 15 1 -0.31 0.01 0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 16 1 -0.06 0.04 0.26 0.01 0.00 -0.06 -0.03 0.05 0.13 17 1 -0.08 0.05 0.13 0.04 -0.02 -0.04 -0.02 -0.01 -0.02 18 1 -0.08 -0.05 0.13 0.04 0.02 -0.04 0.02 -0.01 0.02 19 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.06 0.00 -0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 -0.38 0.00 -0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 23 1 -0.23 0.00 0.36 -0.38 0.00 0.57 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.6859 3016.5030 3032.3302 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5607 5.6902 5.7451 IR Inten -- 203.6959 36.2150 76.4960 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 11 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.02 12 1 0.00 0.00 0.01 0.09 -0.13 0.36 -0.10 0.16 -0.42 13 1 -0.01 0.00 0.00 -0.53 -0.18 -0.15 0.49 0.16 0.14 14 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 15 1 0.00 0.00 0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.41 16 1 -0.01 0.00 0.00 0.53 -0.18 0.15 0.49 -0.16 0.14 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 55 56 57 A A A Frequencies -- 3033.4198 3058.2856 3111.5232 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2506 IR Inten -- 3.7240 54.7721 40.9653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.04 0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 12 1 0.11 -0.20 0.53 0.10 -0.19 0.49 0.00 0.00 0.00 13 1 0.36 0.13 0.09 0.42 0.15 0.10 0.00 0.00 0.00 14 6 0.04 0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 15 1 -0.11 -0.21 -0.54 0.10 0.19 0.49 0.00 0.00 0.00 16 1 -0.35 0.13 -0.08 0.42 -0.15 0.10 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 58 59 60 A A A Frequencies -- 3160.3565 3163.3339 3182.8087 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0044 2.4061 29.6840 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 0.03 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.03 0.00 4 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.02 0.02 0.04 5 1 -0.13 -0.16 0.24 0.08 0.11 -0.16 -0.26 -0.31 0.49 6 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 0.26 -0.31 -0.49 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 0.62 -0.03 -0.09 0.66 -0.03 0.04 -0.31 0.02 10 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 -0.04 -0.31 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 17 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6405 3240.2310 3259.6138 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2834 0.3588 8.2290 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 8 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 9 1 -0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.21 -0.43 0.52 0.20 0.44 -0.51 18 1 0.00 0.00 0.00 0.21 -0.43 -0.51 0.20 -0.44 -0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.877851806.483651945.99542 X 0.99964 0.00000 -0.02683 Y 0.00000 1.00000 -0.00002 Z 0.02683 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95344 0.99904 0.92741 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.8 (Joules/Mol) 121.38786 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.79 160.04 189.70 233.97 241.27 (Kelvin) 334.59 380.65 562.78 759.00 790.30 838.20 859.49 1008.57 1071.34 1123.96 1176.32 1177.46 1205.11 1222.08 1247.15 1332.11 1383.32 1383.72 1398.67 1450.48 1463.07 1474.67 1513.38 1542.85 1554.14 1599.01 1674.70 1708.77 1714.06 1724.85 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.07 2102.42 2134.52 2184.29 2214.28 2257.40 2263.85 2320.97 4268.39 4340.07 4362.84 4364.41 4400.19 4476.78 4547.04 4551.33 4579.35 4602.12 4661.96 4689.85 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332148 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.670 95.630 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.099 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.247 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.461 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132902D-72 -72.876469 -167.804270 Total V=0 0.126282D+17 16.101342 37.074710 Vib (Bot) 0.279454D-86 -86.553689 -199.297235 Vib (Bot) 1 0.313223D+01 0.495854 1.141745 Vib (Bot) 2 0.184077D+01 0.265000 0.610186 Vib (Bot) 3 0.154549D+01 0.189066 0.435341 Vib (Bot) 4 0.124218D+01 0.094185 0.216869 Vib (Bot) 5 0.120269D+01 0.080155 0.184564 Vib (Bot) 6 0.845983D+00 -0.072639 -0.167257 Vib (Bot) 7 0.732490D+00 -0.135199 -0.311306 Vib (Bot) 8 0.458605D+00 -0.338561 -0.779565 Vib (Bot) 9 0.303861D+00 -0.517325 -1.191184 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260887D+00 -0.583547 -1.343666 Vib (Bot) 12 0.250632D+00 -0.600963 -1.383768 Vib (V=0) 0.265535D+03 2.424121 5.581745 Vib (V=0) 1 0.367189D+01 0.564889 1.300705 Vib (V=0) 2 0.240747D+01 0.381561 0.878577 Vib (V=0) 3 0.212436D+01 0.327228 0.753470 Vib (V=0) 4 0.183904D+01 0.264590 0.609241 Vib (V=0) 5 0.180249D+01 0.255872 0.589167 Vib (V=0) 6 0.148269D+01 0.171051 0.393860 Vib (V=0) 7 0.138687D+01 0.142036 0.327051 Vib (V=0) 8 0.117847D+01 0.071318 0.164215 Vib (V=0) 9 0.108509D+01 0.035466 0.081664 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026929 0.062007 Vib (V=0) 12 0.105930D+01 0.025019 0.057608 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645122D+06 5.809642 13.377194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001428 0.000000354 -0.000002029 2 6 0.000000720 -0.000000833 0.000003143 3 6 0.000001981 0.000000924 -0.000000186 4 6 0.000000913 0.000000407 0.000000850 5 1 0.000001008 0.000000088 -0.000000162 6 1 0.000000856 -0.000000259 -0.000000327 7 6 -0.000005173 0.000001503 0.000000802 8 6 -0.000007487 0.000002990 0.000001512 9 1 0.000001688 0.000000300 0.000000848 10 1 -0.000000349 -0.000000028 -0.000000664 11 6 -0.000000155 -0.000000180 -0.000001717 12 1 -0.000000522 -0.000000059 -0.000001148 13 1 -0.000000169 -0.000000182 -0.000000956 14 6 -0.000001567 0.000000575 -0.000001304 15 1 -0.000001658 0.000000487 -0.000001087 16 1 -0.000000325 -0.000000394 -0.000002152 17 1 -0.000001765 0.000000041 -0.000000268 18 1 0.000000301 0.000000640 0.000000818 19 8 0.000011694 -0.000015921 0.000001692 20 8 -0.000005242 -0.000013660 -0.000002417 21 6 0.000004638 0.000021364 -0.000000287 22 1 0.000002180 -0.000002612 0.000002147 23 1 -0.000000139 0.000004457 0.000002894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021364 RMS 0.000004317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014544 RMS 0.000002097 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00208 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03514 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05407 0.07163 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11630 0.11816 Eigenvalues --- 0.11895 0.13271 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26775 0.27962 0.28372 Eigenvalues --- 0.31353 0.31973 0.32373 0.32974 0.33210 Eigenvalues --- 0.33249 0.33664 0.34740 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40582 Eigenvalues --- 0.42544 0.43451 0.44316 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D67 1 0.56946 0.56942 -0.17307 0.17307 0.15256 D64 D33 D3 D46 D20 1 -0.15253 0.12041 -0.12039 -0.11464 0.11462 Angle between quadratic step and forces= 74.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R2 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 4.34863 0.00000 0.00000 -0.00031 -0.00031 4.34832 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R7 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R8 4.34811 0.00000 0.00000 0.00022 0.00022 4.34833 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R11 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R12 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R13 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R14 2.63214 0.00000 0.00000 -0.00001 -0.00001 2.63212 R15 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R16 2.63216 -0.00001 0.00000 -0.00004 -0.00004 2.63212 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.94356 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07552 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.68433 0.00001 0.00000 0.00006 0.00006 2.68440 R23 2.68445 -0.00001 0.00000 -0.00005 -0.00005 2.68440 R24 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R25 2.08726 0.00000 0.00000 -0.00001 -0.00001 2.08725 A1 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A2 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A3 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A4 1.69844 0.00000 0.00000 0.00005 0.00005 1.69849 A5 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A6 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A7 1.73630 0.00000 0.00000 -0.00004 -0.00004 1.73626 A8 1.64391 0.00000 0.00000 0.00002 0.00002 1.64394 A9 2.02369 0.00000 0.00000 -0.00001 -0.00001 2.02368 A10 1.69856 0.00000 0.00000 -0.00007 -0.00007 1.69849 A11 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A12 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A13 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A14 1.64394 0.00000 0.00000 0.00000 0.00000 1.64394 A15 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 A16 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A17 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A18 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A19 1.86833 0.00000 0.00000 0.00005 0.00005 1.86838 A20 1.54599 0.00000 0.00000 0.00006 0.00006 1.54605 A21 1.78488 0.00000 0.00000 -0.00005 -0.00005 1.78483 A22 2.22094 0.00000 0.00000 -0.00005 -0.00005 2.22089 A23 1.90154 0.00000 0.00000 0.00002 0.00002 1.90156 A24 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A25 1.86843 0.00000 0.00000 -0.00005 -0.00005 1.86838 A26 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A27 1.78483 0.00000 0.00000 0.00000 0.00000 1.78483 A28 2.22087 0.00000 0.00000 0.00001 0.00001 2.22089 A29 1.90155 0.00000 0.00000 0.00000 0.00000 1.90156 A30 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A31 1.92273 0.00000 0.00000 0.00001 0.00001 1.92274 A32 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A33 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A34 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A35 1.93666 0.00000 0.00000 0.00000 0.00000 1.93667 A36 1.90563 0.00000 0.00000 0.00000 0.00000 1.90562 A37 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A38 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A39 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A40 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A41 1.90562 0.00000 0.00000 0.00001 0.00001 1.90562 A42 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A43 1.84720 -0.00001 0.00000 0.00001 0.00001 1.84721 A44 1.84716 0.00000 0.00000 0.00006 0.00006 1.84721 A45 1.87258 0.00000 0.00000 0.00003 0.00003 1.87260 A46 1.91224 0.00000 0.00000 -0.00004 -0.00004 1.91220 A47 1.91793 0.00000 0.00000 0.00002 0.00002 1.91795 A48 1.91218 0.00000 0.00000 0.00003 0.00003 1.91220 A49 1.91796 0.00000 0.00000 -0.00002 -0.00002 1.91795 A50 1.93006 0.00000 0.00000 -0.00001 -0.00001 1.93005 D1 -1.15231 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D2 -2.98723 0.00000 0.00000 -0.00001 -0.00001 -2.98724 D3 0.58094 0.00000 0.00000 0.00002 0.00002 0.58096 D4 1.73974 0.00000 0.00000 -0.00005 -0.00005 1.73970 D5 -0.09518 0.00000 0.00000 -0.00002 -0.00002 -0.09520 D6 -2.81019 0.00000 0.00000 0.00001 0.00001 -2.81018 D7 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D8 2.89301 0.00000 0.00000 -0.00002 -0.00002 2.89298 D9 -2.89296 0.00000 0.00000 -0.00003 -0.00003 -2.89298 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.99655 0.00000 0.00000 -0.00004 -0.00004 0.99651 D12 -3.03981 0.00000 0.00000 -0.00006 -0.00006 -3.03987 D13 -1.00139 0.00000 0.00000 -0.00006 -0.00006 -1.00145 D14 3.11070 0.00000 0.00000 -0.00004 -0.00004 3.11066 D15 -0.92566 0.00000 0.00000 -0.00006 -0.00006 -0.92572 D16 1.11276 0.00000 0.00000 -0.00006 -0.00006 1.11270 D17 -1.12701 0.00000 0.00000 -0.00005 -0.00005 -1.12706 D18 1.11982 0.00000 0.00000 -0.00007 -0.00007 1.11975 D19 -3.12494 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D20 -0.55049 0.00000 0.00000 0.00002 0.00002 -0.55047 D21 -2.72546 0.00000 0.00000 0.00004 0.00004 -2.72542 D22 1.55806 0.00000 0.00000 0.00003 0.00003 1.55809 D23 1.21334 0.00000 0.00000 0.00009 0.00009 1.21342 D24 -0.96163 0.00000 0.00000 0.00011 0.00011 -0.96153 D25 -2.96130 0.00000 0.00000 0.00010 0.00010 -2.96120 D26 3.00529 0.00000 0.00000 0.00005 0.00005 3.00534 D27 0.83032 0.00000 0.00000 0.00007 0.00007 0.83039 D28 -1.16935 0.00000 0.00000 0.00007 0.00007 -1.16928 D29 1.15237 0.00000 0.00000 -0.00002 -0.00002 1.15234 D30 -1.73966 0.00000 0.00000 -0.00004 -0.00004 -1.73970 D31 2.98722 0.00000 0.00000 0.00002 0.00002 2.98724 D32 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D33 -0.58098 0.00000 0.00000 0.00002 0.00002 -0.58096 D34 2.81018 0.00000 0.00000 0.00000 0.00000 2.81018 D35 -0.99646 0.00000 0.00000 -0.00005 -0.00005 -0.99651 D36 3.03993 0.00000 0.00000 -0.00006 -0.00006 3.03987 D37 1.00151 0.00000 0.00000 -0.00006 -0.00006 1.00145 D38 -3.11061 0.00000 0.00000 -0.00005 -0.00005 -3.11066 D39 0.92578 0.00000 0.00000 -0.00006 -0.00006 0.92572 D40 -1.11264 0.00000 0.00000 -0.00006 -0.00006 -1.11270 D41 1.12712 0.00000 0.00000 -0.00006 -0.00006 1.12706 D42 -1.11968 0.00000 0.00000 -0.00007 -0.00007 -1.11975 D43 3.12509 0.00000 0.00000 -0.00007 -0.00007 3.12502 D44 2.72539 0.00000 0.00000 0.00003 0.00003 2.72543 D45 -1.55812 0.00000 0.00000 0.00003 0.00003 -1.55809 D46 0.55045 0.00000 0.00000 0.00002 0.00002 0.55048 D47 0.96142 0.00000 0.00000 0.00011 0.00011 0.96153 D48 2.96109 0.00000 0.00000 0.00011 0.00011 2.96120 D49 -1.21352 0.00000 0.00000 0.00010 0.00010 -1.21342 D50 -0.83042 0.00000 0.00000 0.00003 0.00003 -0.83039 D51 1.16925 0.00000 0.00000 0.00003 0.00003 1.16928 D52 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 1.77280 0.00000 0.00000 0.00005 0.00005 1.77285 D55 -1.91802 0.00000 0.00000 0.00007 0.00007 -1.91794 D56 -1.77280 0.00000 0.00000 -0.00005 -0.00005 -1.77285 D57 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D58 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59239 D59 1.91791 0.00000 0.00000 0.00003 0.00003 1.91794 D60 -2.59243 0.00000 0.00000 0.00003 0.00003 -2.59240 D61 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D62 2.16086 0.00000 0.00000 -0.00020 -0.00020 2.16065 D63 0.18742 0.00000 0.00000 -0.00025 -0.00025 0.18717 D64 -2.47158 0.00000 0.00000 -0.00016 -0.00016 -2.47174 D65 -2.16086 0.00000 0.00000 0.00021 0.00021 -2.16065 D66 -0.18732 0.00000 0.00000 0.00016 0.00016 -0.18717 D67 2.47156 0.00000 0.00000 0.00018 0.00018 2.47174 D68 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D69 2.16737 0.00000 0.00000 -0.00006 -0.00006 2.16732 D70 -2.09726 0.00000 0.00000 -0.00006 -0.00006 -2.09732 D71 -2.16727 0.00000 0.00000 -0.00005 -0.00005 -2.16732 D72 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D73 2.01862 0.00000 0.00000 -0.00007 -0.00007 2.01855 D74 2.09737 0.00000 0.00000 -0.00005 -0.00005 2.09732 D75 -2.01848 0.00000 0.00000 -0.00007 -0.00007 -2.01855 D76 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D77 -0.30179 0.00000 0.00000 0.00035 0.00035 -0.30144 D78 -2.37636 0.00000 0.00000 0.00032 0.00032 -2.37604 D79 1.78289 0.00000 0.00000 0.00035 0.00035 1.78325 D80 0.30175 0.00000 0.00000 -0.00031 -0.00031 0.30144 D81 2.37637 0.00000 0.00000 -0.00033 -0.00033 2.37604 D82 -1.78291 0.00000 0.00000 -0.00034 -0.00034 -1.78325 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-3.953498D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4114 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,7) 2.3012 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3828 -DE/DX = 0.0 ! ! R8 R(3,8) 2.3009 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0871 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3834 -DE/DX = 0.0 ! ! R13 R(7,18) 1.0814 -DE/DX = 0.0 ! ! R14 R(7,19) 1.3929 -DE/DX = 0.0 ! ! R15 R(8,17) 1.0814 -DE/DX = 0.0 ! ! R16 R(8,20) 1.3929 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0983 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0987 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0983 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0987 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4205 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4205 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0936 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5415 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.131 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7618 -DE/DX = 0.0 ! ! A4 A(1,2,7) 97.3136 -DE/DX = 0.0 ! ! A5 A(1,2,10) 119.001 -DE/DX = 0.0 ! ! A6 A(1,2,14) 120.6688 -DE/DX = 0.0 ! ! A7 A(7,2,10) 99.4828 -DE/DX = 0.0 ! ! A8 A(7,2,14) 94.1894 -DE/DX = 0.0 ! ! A9 A(10,2,14) 115.9489 -DE/DX = 0.0 ! ! A10 A(4,3,8) 97.3201 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.0007 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.6688 -DE/DX = 0.0 ! ! A13 A(8,3,9) 99.4764 -DE/DX = 0.0 ! ! A14 A(8,3,11) 94.1906 -DE/DX = 0.0 ! ! A15 A(9,3,11) 115.9485 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5411 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.762 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1309 -DE/DX = 0.0 ! ! A19 A(2,7,8) 107.0474 -DE/DX = 0.0 ! ! A20 A(2,7,18) 88.5786 -DE/DX = 0.0 ! ! A21 A(2,7,19) 102.2661 -DE/DX = 0.0 ! ! A22 A(8,7,18) 127.2503 -DE/DX = 0.0 ! ! A23 A(8,7,19) 108.9501 -DE/DX = 0.0 ! ! A24 A(18,7,19) 116.4624 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.0533 -DE/DX = 0.0 ! ! A26 A(3,8,17) 88.5806 -DE/DX = 0.0 ! ! A27 A(3,8,20) 102.2634 -DE/DX = 0.0 ! ! A28 A(7,8,17) 127.2467 -DE/DX = 0.0 ! ! A29 A(7,8,20) 108.9509 -DE/DX = 0.0 ! ! A30 A(17,8,20) 116.4621 -DE/DX = 0.0 ! ! A31 A(3,11,12) 110.1645 -DE/DX = 0.0 ! ! A32 A(3,11,13) 108.0586 -DE/DX = 0.0 ! ! A33 A(3,11,14) 112.8253 -DE/DX = 0.0 ! ! A34 A(12,11,13) 105.3236 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.9627 -DE/DX = 0.0 ! ! A36 A(13,11,14) 109.1844 -DE/DX = 0.0 ! ! A37 A(2,14,11) 112.8257 -DE/DX = 0.0 ! ! A38 A(2,14,15) 110.1653 -DE/DX = 0.0 ! ! A39 A(2,14,16) 108.0573 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.9632 -DE/DX = 0.0 ! ! A41 A(11,14,16) 109.1837 -DE/DX = 0.0 ! ! A42 A(15,14,16) 105.3237 -DE/DX = 0.0 ! ! A43 A(7,19,21) 105.8367 -DE/DX = 0.0 ! ! A44 A(8,20,21) 105.8342 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2908 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.5634 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.8894 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.5597 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.8912 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5842 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.0225 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -171.1557 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 33.2854 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 99.6799 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) -5.4532 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -161.0122 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0021 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.7571 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.7544 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 57.098 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) -174.1682 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -57.3754 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 178.2301 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -53.0362 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 63.7567 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -64.5727 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 64.161 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -179.0461 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -31.5409 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -156.1575 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 89.27 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 69.519 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -55.0976 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -169.6701 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) 172.1904 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 47.5739 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -66.9986 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 66.0259 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -99.675 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 171.1552 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 5.4544 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -33.2876 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 161.0116 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -57.093 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) 174.1751 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 57.3824 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -178.2248 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 53.0433 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -63.7495 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 64.5791 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -64.1527 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 179.0545 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 156.1536 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -89.2737 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 31.5387 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 55.0853 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 169.6579 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -69.5297 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -47.5795 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 66.9932 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) -172.1944 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) -0.003 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 101.5738 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -109.8942 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -101.5737 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.003 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 148.5351 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 109.8882 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -148.535 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) -0.003 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 123.808 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) 10.7382 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -141.6111 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -123.8084 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) -10.7328 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 141.6099 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.002 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 124.1813 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.1643 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -124.1755 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0038 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 115.6582 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.1702 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -115.6505 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0039 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) -17.2911 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -136.1554 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 102.1523 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) 17.2889 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 136.1557 -DE/DX = 0.0 ! ! 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YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 31 minutes 50.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Oct 31 23:32:38 2017.