Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10024921/Gau-32084.inp" -scrdir="/home/scan-user-1/run/10024921/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32085. 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 23-Jan-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3501573.cx1b/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 -0.62256 -0.69958 -0.95597 C -0.62249 0.69977 -0.95571 H -0.29508 -1.41424 -1.6866 H -0.29535 1.41451 -1.68645 C -2.40398 -0.0001 0.32816 H -3.44956 -0.00013 -0.00427 H -2.23758 -0.0002 1.41334 O -1.74932 1.16423 -0.2438 O -1.74917 -1.16428 -0.24397 C 0.60055 -0.70441 1.45235 C 0.60014 0.70354 1.45269 C 0.9902 1.35662 0.29127 C 2.08098 0.77171 -0.57388 C 2.0811 -0.77085 -0.57463 C 0.99101 -1.35677 0.2907 H 0.13895 -1.25014 2.26999 H 0.13823 1.24864 2.27056 H 0.8356 2.43 0.18948 H 2.01877 1.15792 -1.60805 H 2.01814 -1.15606 -1.60914 H 0.83692 -2.43017 0.18838 H 3.05485 -1.13659 -0.18348 H 3.05436 1.13721 -0.18157 Add virtual bond connecting atoms C12 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3993 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0732 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4114 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1424 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0732 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4115 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.1418 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0979 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.4531 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.4531 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.408 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3883 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.086 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3884 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.086 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5101 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0892 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.1057 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.1113 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5101 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 131.7601 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.2192 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.8556 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 111.5763 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 87.8261 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 101.9256 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 131.7478 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 109.2149 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.868 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 111.5689 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 87.8596 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 101.9198 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 116.3556 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 108.0664 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 108.0667 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 108.7151 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 108.7123 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 106.4972 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 107.1302 calculate D2E/DX2 analytically ! ! A20 A(1,9,5) 107.13 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.0453 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 120.1463 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.8883 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.0418 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 120.1478 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.8897 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 97.5412 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 95.2521 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 98.1022 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 119.9999 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 120.1229 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.5105 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8092 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 111.0956 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 107.6406 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.4169 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.2078 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3423 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8094 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.416 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.2088 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.0915 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 107.6465 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3403 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 97.5237 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 95.2335 calculate D2E/DX2 analytically ! ! A47 A(1,15,21) 98.111 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.0111 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 120.1245 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.5091 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0365 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 146.4291 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -103.5618 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) -146.4076 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -0.015 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) 109.9941 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 103.5806 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -110.0268 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -0.0177 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,5) -5.5194 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,5) -159.1992 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,5) 108.4035 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.2721 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -63.9743 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) 179.2896 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,10) -169.2564 calculate D2E/DX2 analytically ! ! D17 D(3,1,15,14) 69.4971 calculate D2E/DX2 analytically ! ! D18 D(3,1,15,21) -47.239 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) -57.6576 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) -178.9041 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,21) 64.3599 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,5) 5.5432 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,5) 159.1806 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,5) -108.3893 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -57.2431 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 63.9992 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) -179.2611 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 169.282 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -69.4758 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) 47.264 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) 57.6839 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 178.9261 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) -64.3341 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,2) -124.6553 calculate D2E/DX2 analytically ! ! D35 D(7,5,8,2) 108.2207 calculate D2E/DX2 analytically ! ! D36 D(9,5,8,2) -8.7542 calculate D2E/DX2 analytically ! ! D37 D(6,5,9,1) 124.6462 calculate D2E/DX2 analytically ! ! D38 D(7,5,9,1) -108.2315 calculate D2E/DX2 analytically ! ! D39 D(8,5,9,1) 8.7452 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.002 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 169.1206 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -169.1194 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) -0.0008 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) -65.0995 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 35.4181 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -169.0555 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,1) 103.9375 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -155.5449 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -0.0185 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) 65.1066 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -35.441 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 169.0627 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) -103.9276 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 155.5248 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 0.0286 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) -68.0989 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) 56.5026 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,23) 171.3538 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 33.7454 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 158.347 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -86.8019 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -169.6762 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -45.0747 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 69.7765 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0391 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.9268 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -119.694 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -125.0109 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) -0.0451 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.3342 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 119.6074 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.4267 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) -0.0474 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) 68.1328 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -33.682 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 169.7103 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) -56.4645 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -158.2794 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 45.1129 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,1) -171.3144 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 86.8707 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -69.737 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622559 -0.699579 -0.955968 2 6 0 -0.622494 0.699770 -0.955712 3 1 0 -0.295081 -1.414243 -1.686603 4 1 0 -0.295347 1.414510 -1.686446 5 6 0 -2.403979 -0.000096 0.328163 6 1 0 -3.449555 -0.000130 -0.004272 7 1 0 -2.237578 -0.000196 1.413336 8 8 0 -1.749318 1.164227 -0.243796 9 8 0 -1.749172 -1.164277 -0.243971 10 6 0 0.600549 -0.704408 1.452352 11 6 0 0.600141 0.703542 1.452686 12 6 0 0.990199 1.356619 0.291274 13 6 0 2.080979 0.771711 -0.573880 14 6 0 2.081100 -0.770848 -0.574626 15 6 0 0.991005 -1.356769 0.290704 16 1 0 0.138954 -1.250144 2.269994 17 1 0 0.138228 1.248644 2.270562 18 1 0 0.835601 2.430001 0.189480 19 1 0 2.018772 1.157923 -1.608052 20 1 0 2.018139 -1.156058 -1.609142 21 1 0 0.836918 -2.430169 0.188382 22 1 0 3.054854 -1.136587 -0.183482 23 1 0 3.054364 1.137207 -0.181571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399349 0.000000 3 H 1.073226 2.260631 0.000000 4 H 2.260539 1.073243 2.828753 0.000000 5 C 2.304718 2.304742 3.241380 3.241310 0.000000 6 H 3.063798 3.063882 3.844562 3.844469 1.097152 7 H 2.951444 2.951413 3.922046 3.922028 1.097857 8 O 2.291407 1.411480 3.293175 2.063471 1.453054 9 O 1.411432 2.291430 2.063504 3.293096 1.453075 10 C 2.701115 3.044063 3.340518 3.891593 3.284364 11 C 3.043905 2.700969 3.891217 3.340887 3.283960 12 C 2.895609 2.141776 3.638903 2.359525 3.655473 13 C 3.101581 2.731252 3.414998 2.701466 4.639420 14 C 2.731350 3.101188 2.701238 3.414591 4.639506 15 C 2.142354 2.895908 2.359463 3.639205 3.656211 16 H 3.360038 3.845406 3.983714 4.789824 3.435089 17 H 3.845109 3.359882 4.789351 3.984145 3.434397 18 H 3.637658 2.535982 4.424516 2.414408 4.052096 19 H 3.294261 2.758938 3.460654 2.329620 4.964943 20 H 2.758314 3.293025 2.328872 3.459193 4.964325 21 H 2.536642 3.638042 2.414352 4.424767 4.053172 22 H 3.782998 4.182276 3.682191 4.471112 5.599308 23 H 4.182492 3.782847 4.471443 3.682677 5.598821 6 7 8 9 10 6 H 0.000000 7 H 1.865074 0.000000 8 O 2.074585 2.083354 0.000000 9 O 2.074607 2.083337 2.328504 0.000000 10 C 4.361319 2.924449 3.448273 2.934311 0.000000 11 C 4.360954 2.923943 2.934321 3.447704 1.407950 12 C 4.651831 3.676753 2.797904 3.761058 2.397449 13 C 5.613109 4.816098 3.864479 4.304294 2.911394 14 C 5.613150 4.816314 4.304192 3.864596 2.510993 15 C 4.652532 3.677546 3.761713 2.798482 1.388329 16 H 4.428568 2.818535 3.964076 3.145221 1.086018 17 H 4.427922 2.817604 3.145147 3.963249 2.167399 18 H 4.930075 4.104645 2.910622 4.448344 3.387420 19 H 5.815135 5.346638 4.007460 4.631493 3.853013 20 H 5.814418 5.346262 4.630510 4.007043 3.403865 21 H 4.931131 4.105826 4.449166 2.911576 2.152148 22 H 6.605376 5.643673 5.327049 4.804487 2.980997 23 H 6.604993 5.642877 4.804161 5.326789 3.475983 11 12 13 14 15 11 C 0.000000 12 C 1.388356 0.000000 13 C 2.510876 1.510103 0.000000 14 C 2.911539 2.542826 1.542559 0.000000 15 C 2.397469 2.713388 2.542828 1.510101 0.000000 16 H 2.167389 3.381592 3.993367 3.477574 2.157533 17 H 1.086011 2.157567 3.477441 3.993519 3.381604 18 H 2.152160 1.089225 2.209889 3.518602 3.791309 19 H 3.403982 2.169074 1.105686 2.189066 3.314401 20 H 3.852742 3.313878 2.189066 1.105701 2.169033 21 H 3.387429 3.791285 3.518631 2.209868 1.089220 22 H 3.476886 3.271738 2.177715 1.111286 2.129039 23 H 2.980280 2.128967 1.111293 2.177707 3.271148 16 17 18 19 20 16 H 0.000000 17 H 2.498788 0.000000 18 H 4.284545 2.492556 0.000000 19 H 4.936775 4.311418 2.499839 0.000000 20 H 4.311367 4.936472 4.182494 2.313981 0.000000 21 H 2.492533 4.284543 4.860170 4.183104 2.499947 22 H 3.812468 4.496484 4.217195 2.892688 1.762857 23 H 4.495468 3.811722 2.594591 1.762875 2.893231 21 22 23 21 H 0.000000 22 H 2.594393 0.000000 23 H 4.216646 2.273795 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 0.622559 0.699579 -0.955968 2 6 0 0.622494 -0.699770 -0.955712 3 1 0 0.295081 1.414243 -1.686603 4 1 0 0.295347 -1.414510 -1.686446 5 6 0 2.403979 0.000096 0.328163 6 1 0 3.449555 0.000130 -0.004272 7 1 0 2.237578 0.000196 1.413336 8 8 0 1.749318 -1.164227 -0.243796 9 8 0 1.749172 1.164277 -0.243971 10 6 0 -0.600549 0.704408 1.452352 11 6 0 -0.600141 -0.703542 1.452686 12 6 0 -0.990199 -1.356619 0.291274 13 6 0 -2.080979 -0.771711 -0.573880 14 6 0 -2.081100 0.770848 -0.574626 15 6 0 -0.991005 1.356769 0.290704 16 1 0 -0.138954 1.250144 2.269994 17 1 0 -0.138228 -1.248644 2.270562 18 1 0 -0.835601 -2.430001 0.189480 19 1 0 -2.018772 -1.157923 -1.608052 20 1 0 -2.018139 1.156058 -1.609142 21 1 0 -0.836918 2.430169 0.188382 22 1 0 -3.054854 1.136587 -0.183482 23 1 0 -3.054364 -1.137207 -0.181571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533431 1.0814204 0.9942788 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.176466058909 1.322012804097 -1.806517896166 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 1.176466058909 1.322012804097 -1.806517896166 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 1.176466058909 1.322012804097 -1.806517896166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.176466058909 1.322012804097 -1.806517896166 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.176342901519 -1.322373570215 -1.806034126276 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 1.176342901519 -1.322373570215 -1.806034126276 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 1.176342901519 -1.322373570215 -1.806034126276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.176342901519 -1.322373570215 -1.806034126276 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.557622490443 2.672532117232 -3.187217949267 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.557622490443 2.672532117232 -3.187217949267 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.558124500228 -2.673036350409 -3.186921262264 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.558124500228 -2.673036350409 -3.186921262264 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.542861824003 0.000181085508 0.620138012583 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 C5 Shell 14 SP 3 bf 36 - 39 4.542861824003 0.000181085508 0.620138012583 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 C5 Shell 15 SP 1 bf 40 - 43 4.542861824003 0.000181085508 0.620138012583 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.542861824003 0.000181085508 0.620138012583 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 6.518714115129 0.000245093218 -0.008073094403 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 6.518714115129 0.000245093218 -0.008073094403 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 4.228409505788 0.000370096791 2.670817789385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 4.228409505788 0.000370096791 2.670817789385 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.305731553548 -2.200070362576 -0.460707856657 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 O8 Shell 22 SP 3 bf 55 - 58 3.305731553548 -2.200070362576 -0.460707856657 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 O8 Shell 23 SP 1 bf 59 - 62 3.305731553548 -2.200070362576 -0.460707856657 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.305731553548 -2.200070362576 -0.460707856657 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.305456194648 2.200164496786 -0.461038558730 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 O9 Shell 26 SP 3 bf 70 - 73 3.305456194648 2.200164496786 -0.461038558730 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 O9 Shell 27 SP 1 bf 74 - 77 3.305456194648 2.200164496786 -0.461038558730 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.305456194648 2.200164496786 -0.461038558730 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.134873090910 1.331138575828 2.744547344185 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 C10 Shell 30 SP 3 bf 85 - 88 -1.134873090910 1.331138575828 2.744547344185 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 C10 Shell 31 SP 1 bf 89 - 92 -1.134873090910 1.331138575828 2.744547344185 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.134873090910 1.331138575828 2.744547344185 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.134102409838 -1.329501333063 2.745178512714 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 -1.134102409838 -1.329501333063 2.745178512714 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 -1.134102409838 -1.329501333063 2.745178512714 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.134102409838 -1.329501333063 2.745178512714 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -1.871205357546 -2.563637916105 0.550427905267 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 C12 Shell 38 SP 3 bf 115 - 118 -1.871205357546 -2.563637916105 0.550427905267 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 C12 Shell 39 SP 1 bf 119 - 122 -1.871205357546 -2.563637916105 0.550427905267 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -1.871205357546 -2.563637916105 0.550427905267 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.932480692849 -1.458321729687 -1.084476217504 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 C13 Shell 42 SP 3 bf 130 - 133 -3.932480692849 -1.458321729687 -1.084476217504 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 C13 Shell 43 SP 1 bf 134 - 137 -3.932480692849 -1.458321729687 -1.084476217504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.932480692849 -1.458321729687 -1.084476217504 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.932708991240 1.456692324159 -1.085885953199 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 46 SP 3 bf 145 - 148 -3.932708991240 1.456692324159 -1.085885953199 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 47 SP 1 bf 149 - 152 -3.932708991240 1.456692324159 -1.085885953199 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.932708991240 1.456692324159 -1.085885953199 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.872727846251 2.563922296341 0.549350761371 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 C15 Shell 50 SP 3 bf 160 - 163 -1.872727846251 2.563922296341 0.549350761371 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 C15 Shell 51 SP 1 bf 164 - 167 -1.872727846251 2.563922296341 0.549350761371 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.872727846251 2.563922296341 0.549350761371 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.262584829778 2.362430049416 4.289666798930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.262584829778 2.362430049416 4.289666798930 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.261213469293 -2.359594934894 4.290740163374 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.261213469293 -2.359594934894 4.290740163374 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.579057726295 -4.592035968001 0.358065123296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.579057726295 -4.592035968001 0.358065123296 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.814926589052 -2.188156653377 -3.038778071803 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.814926589052 -2.188156653377 -3.038778071803 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.813729854669 2.184633713176 -3.040837873287 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.813729854669 2.184633713176 -3.040837873287 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.581545366169 4.592354291572 0.355990204002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.581545366169 4.592354291572 0.355990204002 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.772837287049 2.147839096563 -0.346730914678 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 -5.772837287049 2.147839096563 -0.346730914678 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.771911849645 -2.149008846150 -0.343119648038 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 -5.771911849645 -2.149008846150 -0.343119648038 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 658.6016933772 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485114369 A.U. after 15 cycles NFock= 15 Conv=0.34D-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= 1.54D-01 2.24D-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= 3.72D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.51D-04 1.89D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-06 1.36D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-09 5.61D-06. 50 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.44D-12 2.00D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-15 5.65D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 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 -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 Alpha occ. eigenvalues -- -10.16846 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45584 -0.44311 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38372 -0.36043 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18687 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14143 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17116 0.17747 0.18604 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20492 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43474 Alpha virt. eigenvalues -- 0.46752 0.47748 0.49765 0.50621 0.52494 Alpha virt. eigenvalues -- 0.53579 0.53751 0.56730 0.56855 0.57741 Alpha virt. eigenvalues -- 0.58339 0.60443 0.64147 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70220 0.72661 0.74490 0.77437 Alpha virt. eigenvalues -- 0.77590 0.80107 0.81625 0.83722 0.83793 Alpha virt. eigenvalues -- 0.84857 0.84878 0.86325 0.86489 0.88051 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89326 0.90781 0.93823 Alpha virt. eigenvalues -- 0.94483 0.95440 0.96256 0.98252 1.02986 Alpha virt. eigenvalues -- 1.06449 1.08625 1.12203 1.14493 1.14721 Alpha virt. eigenvalues -- 1.19659 1.22465 1.23175 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34488 1.37464 1.43125 1.44010 1.46359 Alpha virt. eigenvalues -- 1.47632 1.48044 1.54389 1.58074 1.63308 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71052 1.72673 1.75629 Alpha virt. eigenvalues -- 1.76378 1.78708 1.85416 1.86719 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93703 1.97110 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01700 2.02783 2.02906 2.07053 2.09493 Alpha virt. eigenvalues -- 2.12024 2.15210 2.17237 2.19874 2.24160 Alpha virt. eigenvalues -- 2.24889 2.28816 2.29746 2.31931 2.32809 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41055 2.44796 2.45852 Alpha virt. eigenvalues -- 2.46221 2.51503 2.54841 2.59470 2.63290 Alpha virt. eigenvalues -- 2.65853 2.68553 2.69545 2.70088 2.73517 Alpha virt. eigenvalues -- 2.75551 2.83976 2.85337 2.86959 2.93931 Alpha virt. eigenvalues -- 3.12533 3.13301 4.01600 4.11847 4.15137 Alpha virt. eigenvalues -- 4.24722 4.28717 4.38999 4.42129 4.46473 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89264 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16392 -19.16389 -10.28646 -10.24268 -10.24214 1 1 C 1S 0.00000 -0.00001 -0.00015 0.70359 -0.70093 2 2S 0.00024 0.00009 -0.00042 0.03478 -0.03574 3 2PX 0.00028 -0.00002 0.00001 0.00032 -0.00027 4 2PY 0.00015 0.00003 0.00014 0.00022 0.00013 5 2PZ 0.00017 -0.00002 0.00000 0.00053 -0.00063 6 3S -0.00210 -0.00001 0.00097 -0.00810 0.02099 7 3PX -0.00115 0.00037 0.00072 0.00015 0.00040 8 3PY -0.00073 -0.00008 -0.00052 -0.00077 -0.00507 9 3PZ -0.00076 0.00032 0.00075 -0.00104 0.00366 10 4XX 0.00014 -0.00003 0.00007 -0.00635 0.00604 11 4YY 0.00010 -0.00010 -0.00004 -0.00638 0.00571 12 4ZZ 0.00006 -0.00003 -0.00006 -0.00634 0.00599 13 4XY 0.00009 0.00003 -0.00004 0.00007 0.00005 14 4XZ 0.00008 -0.00001 0.00015 0.00017 -0.00015 15 4YZ 0.00006 0.00003 0.00001 -0.00011 0.00003 16 2 C 1S -0.00001 0.00000 -0.00015 0.70057 0.70395 17 2S 0.00005 0.00025 -0.00042 0.03462 0.03589 18 2PX -0.00006 0.00027 0.00001 0.00032 0.00027 19 2PY -0.00001 -0.00016 -0.00014 -0.00022 0.00013 20 2PZ -0.00004 0.00017 0.00000 0.00053 0.00063 21 3S 0.00030 -0.00208 0.00097 -0.00802 -0.02103 22 3PX 0.00054 -0.00108 0.00072 0.00015 -0.00040 23 3PY -0.00003 0.00074 0.00052 0.00079 -0.00507 24 3PZ 0.00043 -0.00070 0.00075 -0.00103 -0.00367 25 4XX -0.00005 0.00013 0.00007 -0.00632 -0.00607 26 4YY -0.00011 0.00009 -0.00004 -0.00636 -0.00574 27 4ZZ -0.00004 0.00005 -0.00006 -0.00631 -0.00602 28 4XY -0.00001 -0.00009 0.00004 -0.00007 0.00005 29 4XZ -0.00002 0.00007 0.00015 0.00017 0.00015 30 4YZ -0.00002 -0.00007 -0.00001 0.00011 0.00003 31 3 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 32 2S 0.00008 0.00013 0.00034 0.00161 -0.00052 33 4 H 1S 0.00005 0.00011 0.00006 -0.00022 -0.00011 34 2S 0.00011 0.00010 0.00034 0.00161 0.00053 35 5 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 36 2S 0.00018 0.00021 0.04856 -0.00063 0.00000 37 2PX -0.00012 -0.00014 -0.00075 -0.00005 0.00000 38 2PY 0.00030 -0.00026 0.00000 0.00000 0.00012 39 2PZ -0.00012 -0.00014 -0.00055 -0.00008 0.00000 40 3S -0.00178 -0.00207 -0.01419 0.00283 0.00001 41 3PX 0.00038 0.00044 0.00099 -0.00136 0.00000 42 3PY -0.00082 0.00071 0.00000 0.00000 0.00018 43 3PZ 0.00038 0.00045 0.00022 -0.00067 0.00000 44 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 45 4YY 0.00028 0.00033 -0.00878 -0.00001 0.00000 46 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 47 4XY -0.00013 0.00011 0.00000 0.00000 0.00000 48 4XZ 0.00007 0.00008 -0.00003 0.00022 0.00000 49 4YZ -0.00013 0.00011 0.00000 0.00000 0.00002 50 6 H 1S 0.00011 0.00013 -0.00019 -0.00008 0.00000 51 2S 0.00005 0.00006 0.00242 0.00011 0.00000 52 7 H 1S 0.00010 0.00011 -0.00007 -0.00013 0.00000 53 2S 0.00002 0.00002 0.00284 -0.00028 0.00000 54 8 O 1S -0.07355 0.98999 -0.00008 -0.00004 -0.00015 55 2S -0.00185 0.02566 -0.00008 0.00002 -0.00046 56 2PX 0.00002 -0.00024 -0.00008 0.00008 0.00005 57 2PY -0.00008 0.00085 0.00000 0.00003 -0.00004 58 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 59 3S -0.00111 0.01297 0.00171 0.00046 0.00429 60 3PX 0.00013 -0.00037 0.00059 -0.00045 -0.00080 61 3PY 0.00007 0.00039 -0.00011 -0.00060 0.00050 62 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00001 63 4XX 0.00063 -0.00817 -0.00019 -0.00019 -0.00042 64 4YY 0.00058 -0.00825 -0.00051 -0.00004 -0.00042 65 4ZZ 0.00063 -0.00816 -0.00007 -0.00008 -0.00036 66 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 67 4XZ -0.00002 -0.00004 -0.00017 -0.00028 -0.00034 68 4YZ 0.00000 -0.00001 -0.00018 0.00005 0.00012 69 9 O 1S 0.98999 0.07356 -0.00008 -0.00004 0.00015 70 2S 0.02565 0.00197 -0.00008 0.00002 0.00046 71 2PX -0.00024 -0.00001 -0.00008 0.00008 -0.00005 72 2PY -0.00086 -0.00005 0.00000 -0.00003 -0.00004 73 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 74 3S 0.01300 0.00082 0.00171 0.00047 -0.00428 75 3PX -0.00038 0.00007 0.00059 -0.00046 0.00080 76 3PY -0.00037 -0.00013 0.00011 0.00059 0.00050 77 3PZ -0.00015 0.00000 0.00043 -0.00024 0.00001 78 4XX -0.00817 -0.00059 -0.00019 -0.00020 0.00042 79 4YY -0.00824 -0.00065 -0.00051 -0.00005 0.00042 80 4ZZ -0.00817 -0.00058 -0.00007 -0.00009 0.00036 81 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 82 4XZ -0.00003 -0.00003 -0.00017 -0.00028 0.00034 83 4YZ 0.00002 0.00000 0.00018 -0.00005 0.00012 84 10 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 85 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 86 2PX 0.00006 -0.00001 -0.00009 -0.00004 0.00000 87 2PY 0.00002 0.00001 0.00002 0.00005 0.00004 88 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 89 3S -0.00067 0.00063 0.00131 -0.00004 -0.00143 90 3PX -0.00005 0.00004 0.00006 0.00006 -0.00032 91 3PY 0.00022 -0.00018 0.00025 -0.00031 0.00161 92 3PZ 0.00024 -0.00018 -0.00036 -0.00015 -0.00004 93 4XX 0.00007 -0.00003 -0.00011 -0.00013 0.00018 94 4YY 0.00006 -0.00001 -0.00006 -0.00013 0.00015 95 4ZZ 0.00004 -0.00001 -0.00004 -0.00011 0.00011 96 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 97 4XZ -0.00002 0.00000 0.00002 -0.00006 0.00005 98 4YZ -0.00001 0.00001 -0.00001 -0.00004 -0.00003 99 11 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 100 2S -0.00007 0.00005 -0.00013 -0.00024 -0.00048 101 2PX -0.00002 0.00006 -0.00009 -0.00004 0.00000 102 2PY 0.00000 -0.00002 -0.00002 -0.00005 0.00004 103 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 104 3S 0.00073 -0.00057 0.00132 -0.00005 0.00142 105 3PX 0.00005 -0.00004 0.00006 0.00006 0.00032 106 3PY 0.00021 -0.00019 -0.00025 0.00030 0.00161 107 3PZ -0.00021 0.00021 -0.00036 -0.00015 0.00004 108 4XX -0.00004 0.00006 -0.00011 -0.00013 -0.00018 109 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 110 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 111 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 112 4XZ 0.00000 -0.00002 0.00002 -0.00006 -0.00005 113 4YZ -0.00001 0.00001 0.00001 0.00004 -0.00003 114 12 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 115 2S 0.00003 -0.00010 0.00017 -0.00048 -0.00101 116 2PX 0.00000 0.00007 0.00002 -0.00004 0.00003 117 2PY -0.00001 0.00000 0.00004 -0.00005 -0.00009 118 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 119 3S -0.00037 0.00087 -0.00123 0.00200 0.00438 120 3PX -0.00006 -0.00026 -0.00029 0.00110 0.00155 121 3PY -0.00019 0.00032 -0.00060 0.00031 0.00116 122 3PZ -0.00006 -0.00033 -0.00042 -0.00013 0.00011 123 4XX -0.00002 0.00004 0.00004 -0.00004 -0.00007 124 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 125 4ZZ 0.00000 0.00002 0.00005 -0.00011 -0.00018 126 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 127 4XZ -0.00001 0.00000 -0.00003 -0.00010 -0.00014 128 4YZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 129 13 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 130 2S -0.00004 0.00013 -0.00005 -0.00012 -0.00011 131 2PX -0.00001 0.00001 -0.00001 -0.00014 -0.00013 132 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 133 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 134 3S 0.00035 -0.00094 0.00014 0.00027 -0.00031 135 3PX 0.00020 -0.00047 0.00022 0.00036 0.00039 136 3PY 0.00015 -0.00002 0.00017 -0.00004 -0.00019 137 3PZ 0.00002 -0.00012 0.00008 -0.00035 -0.00053 138 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 139 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 140 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 141 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 142 4XZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001 143 4YZ 0.00000 0.00001 0.00001 -0.00002 -0.00006 144 14 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 145 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 146 2PX 0.00001 -0.00001 -0.00001 -0.00014 0.00013 147 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 148 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 149 3S -0.00098 0.00020 0.00014 0.00028 0.00032 150 3PX -0.00050 0.00013 0.00023 0.00037 -0.00039 151 3PY 0.00005 -0.00014 -0.00017 0.00004 -0.00019 152 3PZ -0.00012 0.00000 0.00008 -0.00035 0.00053 153 4XX 0.00001 0.00000 0.00000 -0.00004 0.00002 154 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 155 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 156 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 157 4XZ -0.00003 0.00000 0.00002 -0.00002 0.00001 158 4YZ -0.00001 0.00000 -0.00001 0.00002 -0.00006 159 15 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 160 2S -0.00010 0.00001 0.00017 -0.00048 0.00101 161 2PX 0.00007 0.00001 0.00002 -0.00004 -0.00003 162 2PY 0.00000 0.00001 -0.00004 0.00005 -0.00009 163 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 164 3S 0.00092 -0.00024 -0.00123 0.00201 -0.00437 165 3PX -0.00024 -0.00010 -0.00029 0.00111 -0.00154 166 3PY -0.00034 0.00014 0.00060 -0.00031 0.00116 167 3PZ -0.00032 -0.00011 -0.00042 -0.00013 -0.00011 168 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 169 4YY 0.00001 -0.00001 0.00004 -0.00019 0.00026 170 4ZZ 0.00001 0.00001 0.00005 -0.00011 0.00018 171 4XY 0.00002 0.00001 0.00003 -0.00010 0.00017 172 4XZ 0.00001 -0.00001 -0.00003 -0.00010 0.00014 173 4YZ 0.00002 0.00001 0.00001 0.00001 -0.00004 174 16 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 175 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 176 17 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 177 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 178 18 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 179 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 180 19 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 181 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 182 20 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 183 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 184 21 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 185 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 186 22 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 187 2S -0.00010 0.00004 0.00008 0.00039 -0.00042 188 23 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 189 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 6 7 8 9 10 O O O O O Eigenvalues -- -10.18713 -10.18713 -10.18683 -10.18667 -10.16897 1 1 C 1S -0.00002 -0.00029 0.00010 -0.00009 0.00000 2 2S 0.00002 -0.00150 0.00028 -0.00049 -0.00026 3 2PX 0.00002 0.00008 0.00009 -0.00006 0.00007 4 2PY 0.00008 -0.00008 -0.00007 0.00002 0.00015 5 2PZ 0.00000 -0.00001 0.00002 -0.00007 -0.00017 6 3S -0.00145 0.00969 -0.00142 0.00424 0.00078 7 3PX -0.00019 -0.00131 -0.00042 0.00162 0.00029 8 3PY 0.00115 -0.00102 -0.00024 -0.00126 -0.00040 9 3PZ -0.00078 0.00319 -0.00093 0.00289 0.00086 10 4XX -0.00005 -0.00001 -0.00007 0.00009 -0.00014 11 4YY -0.00004 -0.00029 0.00002 0.00001 -0.00015 12 4ZZ -0.00008 -0.00025 -0.00004 0.00001 -0.00012 13 4XY -0.00006 -0.00001 -0.00001 -0.00002 0.00004 14 4XZ -0.00006 -0.00013 0.00001 0.00003 0.00003 15 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2PY 0.68831 148 2PZ 0.70884 149 3S 0.58526 150 3PX 0.30529 151 3PY 0.26731 152 3PZ 0.31051 153 4XX 0.00286 154 4YY -0.00231 155 4ZZ 0.00533 156 4XY 0.00729 157 4XZ 0.00598 158 4YZ 0.00732 159 15 C 1S 1.99276 160 2S 0.70021 161 2PX 0.62539 162 2PY 0.72146 163 2PZ 0.68657 164 3S 0.59459 165 3PX 0.30073 166 3PY 0.25804 167 3PZ 0.26727 168 4XX -0.01312 169 4YY 0.01113 170 4ZZ -0.00681 171 4XY 0.00435 172 4XZ 0.00835 173 4YZ 0.00663 174 16 H 1S 0.53330 175 2S 0.34519 176 17 H 1S 0.53330 177 2S 0.34519 178 18 H 1S 0.53324 179 2S 0.33864 180 19 H 1S 0.53124 181 2S 0.34273 182 20 H 1S 0.53124 183 2S 0.34274 184 21 H 1S 0.53324 185 2S 0.33866 186 22 H 1S 0.52576 187 2S 0.32935 188 23 H 1S 0.52576 189 2S 0.32935 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.931956 0.471502 0.367985 -0.040669 -0.053334 0.004155 2 C 0.471502 4.932055 -0.040678 0.367984 -0.053343 0.004161 3 H 0.367985 -0.040678 0.562647 -0.001619 0.005552 0.000066 4 H -0.040669 0.367984 -0.001619 0.562681 0.005552 0.000066 5 C -0.053334 -0.053343 0.005552 0.005552 4.669256 0.355661 6 H 0.004155 0.004161 0.000066 0.000066 0.355661 0.620087 7 H 0.003753 0.003746 -0.000344 -0.000345 0.361531 -0.059681 8 O -0.036308 0.226590 0.002058 -0.034813 0.250656 -0.037546 9 O 0.226609 -0.036305 -0.034807 0.002058 0.250623 -0.037540 10 C -0.021685 -0.036057 0.000166 0.001385 -0.000111 0.000461 11 C -0.036097 -0.021719 0.001387 0.000172 -0.000107 0.000462 12 C -0.012649 0.159119 0.002269 -0.034843 0.000363 -0.000134 13 C -0.012986 -0.025173 0.000143 -0.002544 -0.000034 0.000005 14 C -0.025114 -0.012977 -0.002556 0.000140 -0.000034 0.000005 15 C 0.159050 -0.012640 -0.034830 0.002268 0.000365 -0.000134 16 H 0.000658 0.000524 -0.000176 0.000013 -0.000234 -0.000005 17 H 0.000524 0.000657 0.000013 -0.000176 -0.000236 -0.000005 18 H 0.001639 -0.014500 -0.000062 -0.000547 -0.000118 0.000001 19 H 0.000641 -0.006421 -0.000585 0.008623 -0.000011 0.000000 20 H -0.006436 0.000641 0.008636 -0.000587 -0.000011 0.000000 21 H -0.014479 0.001636 -0.000543 -0.000062 -0.000118 0.000001 22 H 0.002909 0.000494 -0.000344 0.000025 0.000001 0.000000 23 H 0.000493 0.002911 0.000025 -0.000343 0.000001 0.000000 7 8 9 10 11 12 1 C 0.003753 -0.036308 0.226609 -0.021685 -0.036097 -0.012649 2 C 0.003746 0.226590 -0.036305 -0.036057 -0.021719 0.159119 3 H -0.000344 0.002058 -0.034807 0.000166 0.001387 0.002269 4 H -0.000345 -0.034813 0.002058 0.001385 0.000172 -0.034843 5 C 0.361531 0.250656 0.250623 -0.000111 -0.000107 0.000363 6 H -0.059681 -0.037546 -0.037540 0.000461 0.000462 -0.000134 7 H 0.626091 -0.044660 -0.044660 -0.000764 -0.000764 0.001404 8 O -0.044660 8.234628 -0.040874 0.002948 0.003096 -0.032985 9 O -0.044660 -0.040874 8.234567 0.003097 0.002960 -0.000168 10 C -0.000764 0.002948 0.003097 4.882481 0.551359 -0.040474 11 C -0.000764 0.003096 0.002960 0.551359 4.882738 0.527967 12 C 0.001404 -0.032985 -0.000168 -0.040474 0.527967 5.034210 13 C -0.000039 0.000867 0.000257 -0.029294 -0.024938 0.365872 14 C -0.000039 0.000256 0.000864 -0.024936 -0.029313 -0.038495 15 C 0.001402 -0.000164 -0.032954 0.528050 -0.040480 -0.023547 16 H 0.001126 -0.000046 0.000093 0.368949 -0.050675 0.005937 17 H 0.001129 0.000095 -0.000046 -0.050667 0.368953 -0.050519 18 H -0.000006 0.001671 -0.000020 0.006847 -0.036894 0.361980 19 H -0.000003 0.000186 -0.000005 0.000770 0.004051 -0.039149 20 H -0.000003 -0.000005 0.000187 0.004048 0.000771 0.002016 21 H -0.000006 -0.000020 0.001667 -0.036892 0.006847 0.000278 22 H 0.000002 -0.000001 -0.000042 -0.006285 0.002363 0.002078 23 H 0.000002 -0.000042 -0.000001 0.002369 -0.006296 -0.033027 13 14 15 16 17 18 1 C -0.012986 -0.025114 0.159050 0.000658 0.000524 0.001639 2 C -0.025173 -0.012977 -0.012640 0.000524 0.000657 -0.014500 3 H 0.000143 -0.002556 -0.034830 -0.000176 0.000013 -0.000062 4 H -0.002544 0.000140 0.002268 0.000013 -0.000176 -0.000547 5 C -0.000034 -0.000034 0.000365 -0.000234 -0.000236 -0.000118 6 H 0.000005 0.000005 -0.000134 -0.000005 -0.000005 0.000001 7 H -0.000039 -0.000039 0.001402 0.001126 0.001129 -0.000006 8 O 0.000867 0.000256 -0.000164 -0.000046 0.000095 0.001671 9 O 0.000257 0.000864 -0.032954 0.000093 -0.000046 -0.000020 10 C -0.029294 -0.024936 0.528050 0.368949 -0.050667 0.006847 11 C -0.024938 -0.029313 -0.040480 -0.050675 0.368953 -0.036894 12 C 0.365872 -0.038495 -0.023547 0.005937 -0.050519 0.361980 13 C 5.086103 0.334344 -0.038517 -0.000132 0.005176 -0.051162 14 C 0.334344 5.086035 0.365934 0.005177 -0.000131 0.005493 15 C -0.038517 0.365934 5.034162 -0.050519 0.005936 0.000279 16 H -0.000132 0.005177 -0.050519 0.612717 -0.007234 -0.000140 17 H 0.005176 -0.000131 0.005936 -0.007234 0.612707 -0.007364 18 H -0.051162 0.005493 0.000279 -0.000140 -0.007364 0.607340 19 H 0.359019 -0.030680 0.002023 0.000015 -0.000175 -0.001368 20 H -0.030675 0.359010 -0.039174 -0.000175 0.000015 -0.000179 21 H 0.005493 -0.051175 0.361983 -0.007365 -0.000140 -0.000004 22 H -0.035440 0.363291 -0.033025 -0.000024 0.000006 -0.000119 23 H 0.363283 -0.035438 0.002068 0.000005 -0.000024 -0.000896 19 20 21 22 23 1 C 0.000641 -0.006436 -0.014479 0.002909 0.000493 2 C -0.006421 0.000641 0.001636 0.000494 0.002911 3 H -0.000585 0.008636 -0.000543 -0.000344 0.000025 4 H 0.008623 -0.000587 -0.000062 0.000025 -0.000343 5 C -0.000011 -0.000011 -0.000118 0.000001 0.000001 6 H 0.000000 0.000000 0.000001 0.000000 0.000000 7 H -0.000003 -0.000003 -0.000006 0.000002 0.000002 8 O 0.000186 -0.000005 -0.000020 -0.000001 -0.000042 9 O -0.000005 0.000187 0.001667 -0.000042 -0.000001 10 C 0.000770 0.004048 -0.036892 -0.006285 0.002369 11 C 0.004051 0.000771 0.006847 0.002363 -0.006296 12 C -0.039149 0.002016 0.000278 0.002078 -0.033027 13 C 0.359019 -0.030675 0.005493 -0.035440 0.363283 14 C -0.030680 0.359010 -0.051175 0.363291 -0.035438 15 C 0.002023 -0.039174 0.361983 -0.033025 0.002068 16 H 0.000015 -0.000175 -0.007365 -0.000024 0.000005 17 H -0.000175 0.000015 -0.000140 0.000006 -0.000024 18 H -0.001368 -0.000179 -0.000004 -0.000119 -0.000896 19 H 0.627244 -0.012257 -0.000179 0.004903 -0.042675 20 H -0.012257 0.627304 -0.001362 -0.042690 0.004907 21 H -0.000179 -0.001362 0.607350 -0.000899 -0.000119 22 H 0.004903 -0.042690 -0.000899 0.608939 -0.011028 23 H -0.042675 0.004907 -0.000119 -0.011028 0.608932 Mulliken charges: 1 1 C 0.087883 2 C 0.087792 3 H 0.165595 4 H 0.165579 5 C 0.208128 6 H 0.149912 7 H 0.151126 8 O -0.495589 9 O -0.495562 10 C -0.105767 11 C -0.105845 12 C -0.157503 13 C -0.269629 14 C -0.269662 15 C -0.157537 16 H 0.121509 17 H 0.121506 18 H 0.128128 19 H 0.126032 20 H 0.126019 21 H 0.128107 22 H 0.144886 23 H 0.144892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253478 2 C 0.253371 5 C 0.509166 8 O -0.495589 9 O -0.495562 10 C 0.015742 11 C 0.015661 12 C -0.029376 13 C 0.001294 14 C 0.001244 15 C -0.029429 APT charges: 1 1 C -0.353710 2 C -0.353799 3 H 0.483192 4 H 0.483252 5 C -0.524147 6 H 0.634377 7 H 0.304441 8 O -0.333051 9 O -0.332944 10 C -0.497380 11 C -0.497458 12 C -0.482153 13 C -0.945936 14 C -0.945844 15 C -0.482177 16 H 0.489254 17 H 0.489212 18 H 0.466490 19 H 0.407866 20 H 0.407641 21 H 0.466553 22 H 0.558231 23 H 0.558089 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.129482 2 C 0.129453 5 C 0.414671 8 O -0.333051 9 O -0.332944 10 C -0.008127 11 C -0.008246 12 C -0.015663 13 C 0.020019 14 C 0.020028 15 C -0.015624 Electronic spatial extent (au): = 1410.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4380 Y= 0.0000 Z= -0.6645 Tot= 0.7959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6251 YY= -66.2820 ZZ= -62.7801 XY= 0.0007 XZ= 3.8735 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0627 YY= -1.7196 ZZ= 1.7823 XY= 0.0007 XZ= 3.8735 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3728 YYY= 0.0006 ZZZ= -3.1489 XYY= -4.3876 XXY= 0.0029 XXZ= 2.3020 XZZ= 9.8002 YZZ= 0.0010 YYZ= -2.9593 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7104 YYYY= -455.1774 ZZZZ= -374.2072 XXXY= 0.0080 XXXZ= 9.5892 YYYX= -0.0053 YYYZ= 0.0021 ZZZX= 10.5877 ZZZY= 0.0049 XXYY= -266.3819 XXZZ= -239.5915 YYZZ= -133.3009 XXYZ= -0.0024 YYXZ= 2.6220 ZZXY= 0.0016 N-N= 6.586016933772D+02 E-N=-2.482272460126D+03 KE= 4.957891392943D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163917 29.027136 2 O -19.163892 29.027143 3 O -10.286457 15.889739 4 O -10.242680 15.882572 5 O -10.242145 15.893708 6 O -10.187134 15.883148 7 O -10.187125 15.887845 8 O -10.186834 15.885232 9 O -10.186669 15.891346 10 O -10.168969 15.876891 11 O -10.168460 15.886271 12 O -1.082300 2.281190 13 O -0.993387 2.765548 14 O -0.837184 1.387768 15 O -0.757765 1.701616 16 O -0.738129 1.479143 17 O -0.733938 1.508616 18 O -0.638594 1.878898 19 O -0.608259 1.658006 20 O -0.605051 1.474665 21 O -0.588936 1.404262 22 O -0.528067 1.220388 23 O -0.500991 1.094758 24 O -0.491874 1.131473 25 O -0.473672 1.379818 26 O -0.455841 1.073730 27 O -0.443113 1.579178 28 O -0.425374 1.499273 29 O -0.410448 1.463112 30 O -0.399143 1.225078 31 O -0.392705 1.412552 32 O -0.383718 1.619310 33 O -0.360426 1.478014 34 O -0.355800 1.406797 35 O -0.342290 2.175933 36 O -0.331820 1.831841 37 O -0.323119 1.599505 38 O -0.319422 1.390272 39 O -0.273361 1.543121 40 O -0.198837 1.477012 41 O -0.186865 1.722662 42 V 0.005913 1.530611 43 V 0.019106 1.559290 44 V 0.078061 0.905449 45 V 0.101098 1.301768 46 V 0.106975 1.765939 47 V 0.113311 0.960006 48 V 0.129693 1.412831 49 V 0.136532 1.020810 50 V 0.141425 1.650564 51 V 0.145589 1.326940 52 V 0.165783 1.506799 53 V 0.171157 1.265975 54 V 0.177468 2.081877 55 V 0.186045 1.325525 56 V 0.193995 1.257327 57 V 0.201053 1.189933 58 V 0.204917 1.857608 59 V 0.242646 1.294891 60 V 0.243552 1.344133 61 V 0.246195 1.479917 62 V 0.309018 1.659788 63 V 0.313270 1.479128 64 V 0.327754 1.969966 65 V 0.360823 2.360563 66 V 0.434735 1.985490 67 V 0.467523 1.773560 68 V 0.477478 1.914349 69 V 0.497649 1.772975 70 V 0.506206 2.037324 71 V 0.524940 2.185344 72 V 0.535787 2.539153 73 V 0.537509 1.838537 74 V 0.567297 1.920567 75 V 0.568551 2.043412 76 V 0.577412 1.970501 77 V 0.583392 2.334107 78 V 0.604434 2.045916 79 V 0.641472 2.022153 80 V 0.652261 2.614649 81 V 0.659467 2.489377 82 V 0.688220 2.482717 83 V 0.702204 2.264469 84 V 0.726610 2.406898 85 V 0.744897 2.523321 86 V 0.774373 2.631444 87 V 0.775900 2.353632 88 V 0.801066 2.693004 89 V 0.816247 2.476545 90 V 0.837223 2.554440 91 V 0.837933 2.585386 92 V 0.848571 2.556397 93 V 0.848779 2.768980 94 V 0.863251 2.746110 95 V 0.864887 2.527298 96 V 0.880511 2.371663 97 V 0.884234 2.798241 98 V 0.892384 2.699302 99 V 0.893263 2.452159 100 V 0.907809 2.747457 101 V 0.938229 2.572248 102 V 0.944827 2.524385 103 V 0.954400 2.755075 104 V 0.962559 2.530176 105 V 0.982518 2.441524 106 V 1.029855 2.690025 107 V 1.064493 2.450781 108 V 1.086252 2.994126 109 V 1.122033 2.877298 110 V 1.144931 2.503306 111 V 1.147214 2.553862 112 V 1.196586 2.585873 113 V 1.224655 2.451498 114 V 1.231752 2.876990 115 V 1.245487 2.478243 116 V 1.297408 2.511363 117 V 1.344879 2.607451 118 V 1.374645 3.124178 119 V 1.431250 2.578118 120 V 1.440105 2.656667 121 V 1.463593 2.576150 122 V 1.476321 2.705515 123 V 1.480437 2.654414 124 V 1.543887 2.793766 125 V 1.580738 2.915812 126 V 1.633085 2.802594 127 V 1.652830 2.866692 128 V 1.657424 2.802527 129 V 1.710520 2.860741 130 V 1.726730 2.975198 131 V 1.756293 2.871149 132 V 1.763782 3.101078 133 V 1.787079 3.000107 134 V 1.854158 3.079461 135 V 1.867186 3.244083 136 V 1.890515 3.359340 137 V 1.904238 3.244831 138 V 1.937032 3.850759 139 V 1.971095 3.351396 140 V 1.985204 3.390076 141 V 1.994305 3.626879 142 V 2.016999 3.348485 143 V 2.027826 3.710527 144 V 2.029064 3.573652 145 V 2.070531 3.515246 146 V 2.094926 3.415743 147 V 2.120240 3.509920 148 V 2.152104 3.660068 149 V 2.172368 3.668632 150 V 2.198739 3.524791 151 V 2.241602 3.550240 152 V 2.248886 3.642902 153 V 2.288161 3.667015 154 V 2.297464 3.636201 155 V 2.319310 3.622384 156 V 2.328090 3.671525 157 V 2.367137 3.732976 158 V 2.406999 3.698380 159 V 2.410554 3.830589 160 V 2.447959 3.862707 161 V 2.458516 3.838737 162 V 2.462206 3.861129 163 V 2.515026 3.921319 164 V 2.548408 4.010374 165 V 2.594697 4.321065 166 V 2.632904 4.380370 167 V 2.658535 4.255590 168 V 2.685531 4.264815 169 V 2.695451 4.394504 170 V 2.700885 4.328777 171 V 2.735169 4.248732 172 V 2.755514 4.280754 173 V 2.839760 4.447438 174 V 2.853367 4.627048 175 V 2.869589 4.634594 176 V 2.939314 4.756086 177 V 3.125334 4.954462 178 V 3.133008 4.821317 179 V 4.015996 10.859633 180 V 4.118473 10.602758 181 V 4.151371 10.153211 182 V 4.247215 10.260337 183 V 4.287172 10.375049 184 V 4.389992 10.568919 185 V 4.421288 10.507568 186 V 4.464732 10.424729 187 V 4.521893 10.546722 188 V 4.645700 10.712782 189 V 4.892639 11.636328 Total kinetic energy from orbitals= 4.957891392943D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.805 -0.011 173.593 -16.427 -0.011 165.686 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 -0.004296737 -0.014636009 0.020476834 2 6 -0.004299914 0.014622761 0.020479828 3 1 -0.000368428 0.003915031 -0.011775255 4 1 -0.000355632 -0.003914916 -0.011766403 5 6 0.022879915 0.000008310 -0.021292188 6 1 -0.000564980 -0.000000947 0.007630472 7 1 -0.008498284 -0.000000863 -0.002825878 8 8 -0.003996589 -0.018075267 -0.000468405 9 8 -0.003981591 0.018076760 -0.000473007 10 6 0.004970578 0.015248675 0.013702506 11 6 0.004976409 -0.015249036 0.013695364 12 6 -0.011012460 -0.001648677 -0.018262659 13 6 0.014053419 0.008924733 -0.000090942 14 6 0.014039030 -0.008920603 -0.000117670 15 6 -0.011008035 0.001657897 -0.018254202 16 1 -0.001478237 -0.000387967 -0.000143534 17 1 -0.001481569 0.000387438 -0.000140535 18 1 0.001650560 0.000153092 0.003611604 19 1 -0.000768117 0.000221032 0.004952510 20 1 -0.000760683 -0.000227464 0.004956944 21 1 0.001645319 -0.000156648 0.003608827 22 1 -0.005671861 0.002517914 -0.003747053 23 1 -0.005672114 -0.002515245 -0.003757157 ------------------------------------------------------------------- Cartesian Forces: Max 0.022879915 RMS 0.009296436 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015481870 RMS 0.003591159 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 0.00241 0.00411 Eigenvalues --- 0.01345 0.01408 0.01498 0.01582 0.02299 Eigenvalues --- 0.02372 0.02529 0.02905 0.03345 0.03486 Eigenvalues --- 0.03607 0.04080 0.04375 0.04645 0.05190 Eigenvalues --- 0.05195 0.05538 0.07205 0.07278 0.07504 Eigenvalues --- 0.07651 0.07883 0.08526 0.09268 0.09516 Eigenvalues --- 0.09586 0.10108 0.10658 0.10978 0.11818 Eigenvalues --- 0.11897 0.12701 0.14578 0.18653 0.19123 Eigenvalues --- 0.23561 0.25505 0.25894 0.26151 0.28653 Eigenvalues --- 0.29815 0.29993 0.30413 0.31514 0.31909 Eigenvalues --- 0.32177 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36063 0.37418 0.38794 0.39131 Eigenvalues --- 0.41546 0.41729 0.43885 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 -0.55198 -0.55175 -0.18635 0.18631 -0.14235 D11 R1 D51 D45 D54 1 0.14233 0.13194 -0.12186 0.12182 -0.12042 RFO step: Lambda0=4.215953525D-03 Lambda=-1.19709697D-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)= 0.03930277 RMS(Int)= 0.00049656 Iteration 2 RMS(Cart)= 0.00048862 RMS(Int)= 0.00016081 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64439 0.00247 0.00000 -0.02292 -0.02276 2.62162 R2 2.02810 0.00530 0.00000 0.00887 0.00887 2.03698 R3 2.66722 -0.00894 0.00000 -0.03078 -0.03086 2.63636 R4 4.04846 0.00084 0.00000 0.18353 0.18366 4.23212 R5 2.02814 0.00530 0.00000 0.00886 0.00886 2.03700 R6 2.66731 -0.00892 0.00000 -0.03077 -0.03085 2.63646 R7 4.04737 0.00084 0.00000 0.18366 0.18378 4.23115 R8 2.07332 -0.00177 0.00000 0.00231 0.00231 2.07563 R9 2.07465 -0.00408 0.00000 -0.00194 -0.00194 2.07270 R10 2.74587 -0.01548 0.00000 -0.04370 -0.04349 2.70238 R11 2.74591 -0.01548 0.00000 -0.04368 -0.04348 2.70243 R12 2.66064 -0.01156 0.00000 0.00280 0.00251 2.66315 R13 2.62356 0.01191 0.00000 -0.00450 -0.00464 2.61892 R14 2.05228 0.00072 0.00000 0.00192 0.00192 2.05419 R15 2.62361 0.01191 0.00000 -0.00452 -0.00466 2.61895 R16 2.05226 0.00072 0.00000 0.00192 0.00192 2.05419 R17 2.85368 0.00361 0.00000 0.00564 0.00560 2.85928 R18 2.05834 -0.00042 0.00000 -0.00075 -0.00075 2.05759 R19 2.91501 0.00339 0.00000 0.01878 0.01867 2.93368 R20 2.08944 -0.00451 0.00000 -0.01016 -0.01016 2.07928 R21 2.10004 -0.00712 0.00000 -0.01746 -0.01746 2.08258 R22 2.85368 0.00361 0.00000 0.00563 0.00559 2.85927 R23 2.08947 -0.00452 0.00000 -0.01017 -0.01017 2.07930 R24 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R25 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 A1 2.29965 -0.00319 0.00000 -0.03816 -0.03824 2.26141 A2 1.90623 -0.00306 0.00000 -0.00137 -0.00145 1.90479 A3 1.88244 -0.00062 0.00000 -0.00885 -0.00863 1.87380 A4 1.94737 0.00302 0.00000 0.03835 0.03848 1.98585 A5 1.53286 0.00226 0.00000 0.00138 0.00054 1.53340 A6 1.77894 0.00558 0.00000 0.01673 0.01665 1.79558 A7 2.29943 -0.00319 0.00000 -0.03811 -0.03819 2.26124 A8 1.90616 -0.00306 0.00000 -0.00136 -0.00144 1.90472 A9 1.88265 -0.00061 0.00000 -0.00885 -0.00863 1.87402 A10 1.94724 0.00302 0.00000 0.03837 0.03850 1.98575 A11 1.53344 0.00226 0.00000 0.00127 0.00043 1.53387 A12 1.77884 0.00558 0.00000 0.01671 0.01663 1.79546 A13 2.03079 -0.00764 0.00000 -0.07379 -0.07371 1.95708 A14 1.88611 0.00076 0.00000 0.01879 0.01840 1.90452 A15 1.88612 0.00076 0.00000 0.01879 0.01840 1.90452 A16 1.89744 0.00171 0.00000 0.01535 0.01504 1.91248 A17 1.89739 0.00171 0.00000 0.01534 0.01504 1.91242 A18 1.85873 0.00363 0.00000 0.01216 0.01206 1.87079 A19 1.86977 0.00119 0.00000 -0.00281 -0.00282 1.86696 A20 1.86977 0.00120 0.00000 -0.00281 -0.00281 1.86696 A21 2.06028 -0.00029 0.00000 0.00496 0.00480 2.06508 A22 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A23 2.10990 -0.00012 0.00000 -0.00752 -0.00760 2.10230 A24 2.06022 -0.00030 0.00000 0.00496 0.00480 2.06502 A25 2.09697 0.00015 0.00000 -0.00216 -0.00228 2.09470 A26 2.10992 -0.00011 0.00000 -0.00750 -0.00758 2.10234 A27 1.70242 0.00252 0.00000 0.00319 0.00320 1.70562 A28 1.66246 0.00102 0.00000 -0.01267 -0.01283 1.64963 A29 1.71221 0.00002 0.00000 0.00308 0.00327 1.71548 A30 2.09439 0.00006 0.00000 0.00586 0.00601 2.10041 A31 2.09654 -0.00077 0.00000 -0.00753 -0.00767 2.08887 A32 2.01604 -0.00078 0.00000 0.00428 0.00427 2.02031 A33 1.96889 -0.00151 0.00000 -0.00031 -0.00051 1.96838 A34 1.93898 -0.00149 0.00000 -0.00835 -0.00828 1.93070 A35 1.87868 0.00169 0.00000 0.00320 0.00325 1.88194 A36 1.92714 0.00171 0.00000 0.00917 0.00916 1.93630 A37 1.90603 0.00023 0.00000 -0.00330 -0.00316 1.90288 A38 1.83857 -0.00054 0.00000 -0.00057 -0.00060 1.83797 A39 1.96890 -0.00151 0.00000 -0.00032 -0.00052 1.96838 A40 1.92712 0.00171 0.00000 0.00919 0.00918 1.93630 A41 1.90605 0.00023 0.00000 -0.00331 -0.00317 1.90288 A42 1.93891 -0.00149 0.00000 -0.00834 -0.00826 1.93065 A43 1.87879 0.00169 0.00000 0.00319 0.00325 1.88203 A44 1.83853 -0.00054 0.00000 -0.00058 -0.00061 1.83793 A45 1.70211 0.00253 0.00000 0.00323 0.00324 1.70535 A46 1.66214 0.00102 0.00000 -0.01264 -0.01281 1.64933 A47 1.71236 0.00001 0.00000 0.00308 0.00327 1.71563 A48 2.09459 0.00006 0.00000 0.00584 0.00599 2.10058 A49 2.09657 -0.00076 0.00000 -0.00754 -0.00769 2.08888 A50 2.01601 -0.00078 0.00000 0.00429 0.00428 2.02029 D1 0.00064 0.00000 0.00000 -0.00017 -0.00017 0.00047 D2 2.55567 -0.00564 0.00000 0.01327 0.01300 2.56867 D3 -1.80749 -0.00091 0.00000 0.02768 0.02735 -1.78015 D4 -2.55529 0.00563 0.00000 -0.01342 -0.01314 -2.56844 D5 -0.00026 0.00000 0.00000 0.00002 0.00002 -0.00024 D6 1.91976 0.00472 0.00000 0.01443 0.01437 1.93413 D7 1.80782 0.00091 0.00000 -0.02784 -0.02751 1.78031 D8 -1.92033 -0.00473 0.00000 -0.01440 -0.01434 -1.93467 D9 -0.00031 0.00000 0.00000 0.00001 0.00001 -0.00030 D10 -0.09633 -0.00019 0.00000 0.01345 0.01335 -0.08298 D11 -2.77855 0.00602 0.00000 0.02792 0.02802 -2.75053 D12 1.89200 0.00059 0.00000 0.01090 0.01098 1.90298 D13 0.99959 -0.00063 0.00000 -0.00379 -0.00368 0.99590 D14 -1.11656 -0.00138 0.00000 -0.00774 -0.00775 -1.12431 D15 3.12919 -0.00079 0.00000 -0.01007 -0.01006 3.11914 D16 -2.95408 -0.00331 0.00000 -0.04671 -0.04665 -3.00074 D17 1.21295 -0.00406 0.00000 -0.05065 -0.05072 1.16224 D18 -0.82448 -0.00347 0.00000 -0.05298 -0.05303 -0.87750 D19 -1.00631 0.00050 0.00000 -0.00647 -0.00623 -1.01254 D20 -3.12246 -0.00025 0.00000 -0.01041 -0.01029 -3.13275 D21 1.12329 0.00034 0.00000 -0.01274 -0.01260 1.11069 D22 0.09675 0.00019 0.00000 -0.01349 -0.01339 0.08336 D23 2.77823 -0.00602 0.00000 -0.02783 -0.02792 2.75031 D24 -1.89175 -0.00059 0.00000 -0.01093 -0.01101 -1.90276 D25 -0.99908 0.00063 0.00000 0.00379 0.00368 -0.99540 D26 1.11700 0.00138 0.00000 0.00774 0.00774 1.12474 D27 -3.12870 0.00079 0.00000 0.01006 0.01004 -3.11865 D28 2.95453 0.00331 0.00000 0.04672 0.04666 3.00119 D29 -1.21258 0.00406 0.00000 0.05066 0.05073 -1.16185 D30 0.82491 0.00347 0.00000 0.05298 0.05303 0.87794 D31 1.00677 -0.00050 0.00000 0.00647 0.00623 1.01300 D32 3.12285 0.00025 0.00000 0.01041 0.01029 3.13314 D33 -1.12284 -0.00034 0.00000 0.01274 0.01259 -1.11025 D34 -2.17565 -0.00393 0.00000 -0.01702 -0.01729 -2.19293 D35 1.88881 0.00396 0.00000 0.05224 0.05246 1.94127 D36 -0.15279 -0.00084 0.00000 0.02009 0.02009 -0.13269 D37 2.17549 0.00393 0.00000 0.01704 0.01731 2.19280 D38 -1.88900 -0.00396 0.00000 -0.05223 -0.05245 -1.94145 D39 0.15263 0.00084 0.00000 -0.02007 -0.02008 0.13255 D40 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 2.95171 -0.00155 0.00000 -0.02837 -0.02849 2.92322 D42 -2.95169 0.00154 0.00000 0.02830 0.02843 -2.92326 D43 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D44 -1.13620 0.00079 0.00000 -0.00657 -0.00637 -1.14257 D45 0.61816 0.00355 0.00000 -0.01810 -0.01807 0.60009 D46 -2.95058 -0.00061 0.00000 -0.01016 -0.01011 -2.96069 D47 1.81405 -0.00074 0.00000 -0.03451 -0.03435 1.77970 D48 -2.71477 0.00202 0.00000 -0.04604 -0.04605 -2.76082 D49 -0.00032 -0.00214 0.00000 -0.03810 -0.03810 -0.03842 D50 1.13633 -0.00079 0.00000 0.00659 0.00639 1.14271 D51 -0.61856 -0.00355 0.00000 0.01816 0.01813 -0.60043 D52 2.95070 0.00061 0.00000 0.01016 0.01011 2.96081 D53 -1.81388 0.00074 0.00000 0.03452 0.03436 -1.77952 D54 2.71442 -0.00202 0.00000 0.04609 0.04610 2.76052 D55 0.00050 0.00214 0.00000 0.03808 0.03808 0.03858 D56 -1.18855 -0.00059 0.00000 -0.01616 -0.01596 -1.20451 D57 0.98616 -0.00062 0.00000 -0.01074 -0.01066 0.97550 D58 2.99069 -0.00109 0.00000 -0.01402 -0.01390 2.97678 D59 0.58897 0.00301 0.00000 -0.01887 -0.01879 0.57018 D60 2.76368 0.00298 0.00000 -0.01345 -0.01349 2.75018 D61 -1.51498 0.00251 0.00000 -0.01673 -0.01673 -1.53171 D62 -2.96141 -0.00097 0.00000 -0.01404 -0.01392 -2.97533 D63 -0.78670 -0.00100 0.00000 -0.00862 -0.00862 -0.79532 D64 1.21783 -0.00147 0.00000 -0.01190 -0.01186 1.20597 D65 -0.00068 0.00000 0.00000 0.00001 0.00001 -0.00067 D66 2.18038 -0.00176 0.00000 -0.00410 -0.00417 2.17621 D67 -2.08905 -0.00132 0.00000 -0.00154 -0.00158 -2.09064 D68 -2.18185 0.00176 0.00000 0.00415 0.00423 -2.17763 D69 -0.00079 0.00000 0.00000 0.00004 0.00004 -0.00075 D70 2.01296 0.00044 0.00000 0.00260 0.00263 2.01559 D71 2.08754 0.00132 0.00000 0.00159 0.00163 2.08918 D72 -2.01458 -0.00044 0.00000 -0.00252 -0.00255 -2.01713 D73 -0.00083 0.00000 0.00000 0.00004 0.00004 -0.00079 D74 1.18914 0.00059 0.00000 0.01618 0.01598 1.20512 D75 -0.58786 -0.00301 0.00000 0.01884 0.01876 -0.56910 D76 2.96200 0.00097 0.00000 0.01407 0.01395 2.97595 D77 -0.98549 0.00062 0.00000 0.01074 0.01065 -0.97484 D78 -2.76250 -0.00298 0.00000 0.01339 0.01343 -2.74907 D79 0.78737 0.00100 0.00000 0.00862 0.00862 0.79599 D80 -2.99000 0.00109 0.00000 0.01401 0.01390 -2.97610 D81 1.51618 -0.00251 0.00000 0.01667 0.01668 1.53286 D82 -1.21714 0.00147 0.00000 0.01190 0.01187 -1.20527 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.190900 0.001800 NO RMS Displacement 0.039258 0.001200 NO Predicted change in Energy=-4.006163D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672473 -0.693571 -0.964296 2 6 0 -0.672415 0.693732 -0.964053 3 1 0 -0.319909 -1.380098 -1.716819 4 1 0 -0.320091 1.380361 -1.716612 5 6 0 -2.441740 -0.000093 0.278572 6 1 0 -3.493588 -0.000128 -0.037727 7 1 0 -2.338598 -0.000204 1.370539 8 8 0 -1.789408 1.150925 -0.264226 9 8 0 -1.789272 -1.150984 -0.264407 10 6 0 0.656952 -0.705062 1.485480 11 6 0 0.656538 0.704214 1.485825 12 6 0 1.031870 1.361999 0.325161 13 6 0 2.098415 0.776654 -0.574402 14 6 0 2.098516 -0.775783 -0.575156 15 6 0 1.032649 -1.362129 0.324552 16 1 0 0.180304 -1.249184 2.296885 17 1 0 0.179542 1.247674 2.297465 18 1 0 0.879973 2.436924 0.241411 19 1 0 2.001552 1.170414 -1.597265 20 1 0 2.000939 -1.168570 -1.598335 21 1 0 0.881264 -2.437085 0.240286 22 1 0 3.077065 -1.135182 -0.217673 23 1 0 3.076638 1.135824 -0.215794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387302 0.000000 3 H 1.077921 2.234209 0.000000 4 H 2.234132 1.077932 2.760459 0.000000 5 C 2.270669 2.270687 3.223068 3.223012 0.000000 6 H 3.049276 3.049350 3.846546 3.846491 1.098376 7 H 2.950963 2.950937 3.938401 3.938380 1.096828 8 O 2.267114 1.395155 3.267344 2.078692 1.430038 9 O 1.395103 2.267123 2.078707 3.267277 1.430066 10 C 2.787276 3.118342 3.415356 3.944236 3.399339 11 C 3.118199 2.787136 3.943949 3.415638 3.398946 12 C 2.965274 2.239027 3.676423 2.448872 3.731411 13 C 3.160917 2.799322 3.435838 2.741948 4.684432 14 C 2.799387 3.160502 2.741782 3.435337 4.684492 15 C 2.239540 2.965520 2.448863 3.676617 3.732109 16 H 3.416319 3.890471 4.046872 4.824216 3.536796 17 H 3.890173 3.416165 4.823808 4.047229 3.536095 18 H 3.696460 2.627122 4.454665 2.527911 4.119977 19 H 3.320467 2.788958 3.450882 2.334170 4.963033 20 H 2.788326 3.319233 2.333477 3.449380 4.962410 21 H 2.627729 3.696805 2.527904 4.454840 4.121014 22 H 3.848571 4.237996 3.721136 4.485025 5.656137 23 H 4.238251 3.848472 4.485473 3.721562 5.655722 6 7 8 9 10 6 H 0.000000 7 H 1.821323 0.000000 8 O 2.068926 2.073443 0.000000 9 O 2.068948 2.073428 2.301909 0.000000 10 C 4.477061 3.079506 3.534239 3.040553 0.000000 11 C 4.476701 3.079015 3.040540 3.533703 1.409276 12 C 4.739921 3.782653 2.889903 3.823809 2.399926 13 C 5.671147 4.906463 3.918093 4.350401 2.918289 14 C 5.671164 4.906651 4.350268 3.918192 2.515815 15 C 4.740582 3.783416 3.824410 2.890449 1.385872 16 H 4.528580 2.960225 4.024870 3.232505 1.087033 17 H 4.527915 2.959294 3.232397 4.024050 2.168045 18 H 5.014497 4.192102 3.005837 4.500423 3.386669 19 H 5.830857 5.386568 4.018551 4.640663 3.850803 20 H 5.830145 5.386175 4.639681 4.018131 3.395741 21 H 5.015515 4.193253 4.501205 3.006748 2.144931 22 H 6.670398 5.756735 5.376896 4.866587 2.990431 23 H 6.670080 5.756022 4.866310 5.376702 3.483974 11 12 13 14 15 11 C 0.000000 12 C 1.385891 0.000000 13 C 2.515709 1.513064 0.000000 14 C 2.918447 2.553119 1.552437 0.000000 15 C 2.399956 2.724129 2.553109 1.513058 0.000000 16 H 2.168037 3.380997 4.003431 3.486010 2.151592 17 H 1.087030 2.151631 3.485908 4.003597 3.381013 18 H 2.144941 1.088830 2.215095 3.531730 3.803029 19 H 3.395858 2.161646 1.100309 2.200408 3.323542 20 H 3.850556 3.323058 2.200418 1.100318 2.161607 21 H 3.386684 3.803016 3.531754 2.215078 1.088829 22 H 3.484858 3.273134 2.177183 1.102053 2.127239 23 H 2.989762 2.127173 1.102054 2.177178 3.272557 16 17 18 19 20 16 H 0.000000 17 H 2.496858 0.000000 18 H 4.278073 2.476344 0.000000 19 H 4.933134 4.300537 2.498543 0.000000 20 H 4.300460 4.932848 4.200098 2.338985 0.000000 21 H 2.476298 4.278066 4.874009 4.200678 2.498666 22 H 3.837606 4.516587 4.218757 2.894093 1.750826 23 H 4.515592 3.836945 2.593691 1.750848 2.894612 21 22 23 21 H 0.000000 22 H 2.593495 0.000000 23 H 4.218217 2.271007 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 0.698767 0.693600 -0.945166 2 6 0 0.698694 -0.693703 -0.944972 3 1 0 0.367971 1.380156 -1.707484 4 1 0 0.368131 -1.380304 -1.707367 5 6 0 2.431594 0.000067 0.347993 6 1 0 3.492095 0.000105 0.062043 7 1 0 2.297124 0.000141 1.436547 8 8 0 1.795118 -1.150928 -0.213361 9 8 0 1.795001 1.150981 -0.213466 10 6 0 -0.700488 0.705016 1.465407 11 6 0 -0.700092 -0.704260 1.465715 12 6 0 -1.041929 -1.362003 0.294725 13 6 0 -2.082187 -0.776619 -0.635087 14 6 0 -2.082257 0.775818 -0.635789 15 6 0 -1.042674 1.362126 0.294187 16 1 0 -0.247343 1.249107 2.290189 17 1 0 -0.246613 -1.247751 2.290705 18 1 0 -0.887695 -2.436926 0.215336 19 1 0 -1.955981 -1.170345 -1.654759 20 1 0 -1.955324 1.168640 -1.655730 21 1 0 -0.888924 2.437084 0.214343 22 1 0 -3.070670 1.135212 -0.306554 23 1 0 -3.070310 -1.135794 -0.304742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9376400 1.0404356 0.9659661 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 653.9149433015 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 -0.000018 0.013853 0.000003 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489121712 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000432995 -0.006639918 0.006954686 2 6 -0.000442618 0.006634856 0.006953148 3 1 -0.000164289 0.002436392 -0.004639573 4 1 -0.000155373 -0.002435765 -0.004634392 5 6 0.005963958 0.000001794 -0.006585113 6 1 -0.000466667 -0.000000350 0.002490652 7 1 -0.002964993 -0.000000272 -0.000670819 8 8 -0.001790543 -0.004430194 -0.000188267 9 8 -0.001786850 0.004430890 -0.000188886 10 6 0.002929769 0.004705638 0.004935688 11 6 0.002930175 -0.004705760 0.004933099 12 6 -0.004615331 -0.000727297 -0.006804934 13 6 0.004724492 0.002881328 0.000222849 14 6 0.004719362 -0.002880129 0.000214481 15 6 -0.004615760 0.000731505 -0.006803402 16 1 -0.000907981 -0.000056952 -0.000293405 17 1 -0.000909580 0.000056471 -0.000292974 18 1 0.000906004 0.000171539 0.001927621 19 1 -0.000434291 0.000034581 0.001382955 20 1 -0.000430740 -0.000036902 0.001384413 21 1 0.000903840 -0.000172566 0.001926451 22 1 -0.001479979 0.000607425 -0.001110265 23 1 -0.001479609 -0.000606314 -0.001114015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954686 RMS 0.003209830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889612 RMS 0.001174853 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 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02372 0.02529 0.02883 0.03275 0.03486 Eigenvalues --- 0.03606 0.04080 0.04366 0.04644 0.05189 Eigenvalues --- 0.05192 0.05489 0.07203 0.07278 0.07504 Eigenvalues --- 0.07638 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09551 0.10089 0.10656 0.10976 0.11814 Eigenvalues --- 0.11890 0.12698 0.14576 0.18650 0.19102 Eigenvalues --- 0.23559 0.25517 0.25893 0.26144 0.28658 Eigenvalues --- 0.29814 0.29991 0.30415 0.31514 0.31910 Eigenvalues --- 0.32138 0.32741 0.33971 0.35271 0.35274 Eigenvalues --- 0.35974 0.36065 0.37513 0.38794 0.39130 Eigenvalues --- 0.41543 0.41745 0.43866 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 0.55913 0.55893 0.17961 -0.17956 -0.14573 D23 R1 D51 D45 D54 1 0.14573 -0.12718 0.11964 -0.11961 0.11607 RFO step: Lambda0=5.908741253D-04 Lambda=-2.36963757D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03504953 RMS(Int)= 0.00048808 Iteration 2 RMS(Cart)= 0.00053733 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62162 0.00190 0.00000 -0.00997 -0.00990 2.61172 R2 2.03698 0.00163 0.00000 0.00461 0.00461 2.04158 R3 2.63636 -0.00146 0.00000 -0.01134 -0.01136 2.62500 R4 4.23212 0.00085 0.00000 0.11027 0.11030 4.34242 R5 2.03700 0.00163 0.00000 0.00459 0.00459 2.04158 R6 2.63646 -0.00146 0.00000 -0.01142 -0.01144 2.62502 R7 4.23115 0.00085 0.00000 0.11098 0.11101 4.34216 R8 2.07563 -0.00027 0.00000 0.00265 0.00265 2.07828 R9 2.07270 -0.00095 0.00000 0.00072 0.00072 2.07342 R10 2.70238 -0.00359 0.00000 -0.01186 -0.01182 2.69056 R11 2.70243 -0.00359 0.00000 -0.01191 -0.01187 2.69057 R12 2.66315 -0.00349 0.00000 0.00358 0.00347 2.66662 R13 2.61892 0.00389 0.00000 -0.00448 -0.00452 2.61439 R14 2.05419 0.00021 0.00000 0.00080 0.00080 2.05500 R15 2.61895 0.00389 0.00000 -0.00452 -0.00457 2.61439 R16 2.05419 0.00021 0.00000 0.00081 0.00081 2.05500 R17 2.85928 0.00122 0.00000 0.00296 0.00296 2.86223 R18 2.05759 -0.00011 0.00000 -0.00004 -0.00004 2.05755 R19 2.93368 0.00109 0.00000 0.01024 0.01022 2.94390 R20 2.07928 -0.00123 0.00000 -0.00383 -0.00383 2.07545 R21 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07630 R22 2.85927 0.00121 0.00000 0.00298 0.00297 2.86224 R23 2.07930 -0.00124 0.00000 -0.00383 -0.00383 2.07546 R24 2.08258 -0.00187 0.00000 -0.00629 -0.00629 2.07629 R25 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 A1 2.26141 -0.00151 0.00000 -0.03799 -0.03795 2.22346 A2 1.90479 -0.00104 0.00000 0.00225 0.00211 1.90690 A3 1.87380 -0.00034 0.00000 -0.00513 -0.00506 1.86875 A4 1.98585 0.00117 0.00000 0.02798 0.02792 2.01377 A5 1.53340 0.00095 0.00000 0.01043 0.01007 1.54347 A6 1.79558 0.00236 0.00000 0.01206 0.01206 1.80764 A7 2.26124 -0.00151 0.00000 -0.03784 -0.03780 2.22344 A8 1.90472 -0.00104 0.00000 0.00232 0.00219 1.90691 A9 1.87402 -0.00033 0.00000 -0.00530 -0.00523 1.86878 A10 1.98575 0.00117 0.00000 0.02806 0.02800 2.01375 A11 1.53387 0.00094 0.00000 0.01011 0.00974 1.54361 A12 1.79546 0.00236 0.00000 0.01202 0.01202 1.80748 A13 1.95708 -0.00267 0.00000 -0.03497 -0.03496 1.92212 A14 1.90452 0.00032 0.00000 0.00996 0.00991 1.91442 A15 1.90452 0.00032 0.00000 0.00997 0.00991 1.91443 A16 1.91248 0.00062 0.00000 0.00441 0.00445 1.91692 A17 1.91242 0.00062 0.00000 0.00444 0.00448 1.91691 A18 1.87079 0.00096 0.00000 0.00815 0.00775 1.87855 A19 1.86696 0.00056 0.00000 -0.00232 -0.00277 1.86418 A20 1.86696 0.00056 0.00000 -0.00231 -0.00276 1.86420 A21 2.06508 -0.00011 0.00000 0.00315 0.00309 2.06817 A22 2.09468 0.00005 0.00000 -0.00332 -0.00351 2.09117 A23 2.10230 -0.00008 0.00000 -0.00572 -0.00588 2.09642 A24 2.06502 -0.00011 0.00000 0.00319 0.00313 2.06815 A25 2.09470 0.00005 0.00000 -0.00333 -0.00352 2.09117 A26 2.10234 -0.00008 0.00000 -0.00573 -0.00590 2.09644 A27 1.70562 0.00112 0.00000 0.00235 0.00238 1.70799 A28 1.64963 0.00032 0.00000 -0.00918 -0.00926 1.64037 A29 1.71548 0.00007 0.00000 0.01323 0.01332 1.72880 A30 2.10041 -0.00011 0.00000 0.00314 0.00320 2.10361 A31 2.08887 -0.00032 0.00000 -0.00968 -0.00978 2.07909 A32 2.02031 -0.00020 0.00000 0.00408 0.00411 2.02442 A33 1.96838 -0.00044 0.00000 0.00027 0.00018 1.96857 A34 1.93070 -0.00058 0.00000 -0.00581 -0.00578 1.92493 A35 1.88194 0.00060 0.00000 0.00302 0.00305 1.88499 A36 1.93630 0.00054 0.00000 0.00177 0.00177 1.93807 A37 1.90288 0.00005 0.00000 0.00062 0.00066 1.90353 A38 1.83797 -0.00014 0.00000 0.00028 0.00027 1.83824 A39 1.96838 -0.00044 0.00000 0.00026 0.00018 1.96856 A40 1.93630 0.00054 0.00000 0.00177 0.00178 1.93808 A41 1.90288 0.00005 0.00000 0.00062 0.00066 1.90354 A42 1.93065 -0.00058 0.00000 -0.00579 -0.00576 1.92488 A43 1.88203 0.00060 0.00000 0.00300 0.00302 1.88505 A44 1.83793 -0.00014 0.00000 0.00030 0.00029 1.83821 A45 1.70535 0.00112 0.00000 0.00251 0.00253 1.70789 A46 1.64933 0.00032 0.00000 -0.00904 -0.00912 1.64021 A47 1.71563 0.00006 0.00000 0.01322 0.01331 1.72894 A48 2.10058 -0.00011 0.00000 0.00307 0.00313 2.10371 A49 2.08888 -0.00032 0.00000 -0.00971 -0.00981 2.07907 A50 2.02029 -0.00020 0.00000 0.00407 0.00410 2.02439 D1 0.00047 0.00000 0.00000 -0.00051 -0.00051 -0.00004 D2 2.56867 -0.00234 0.00000 -0.00335 -0.00336 2.56531 D3 -1.78015 -0.00026 0.00000 0.00904 0.00900 -1.77115 D4 -2.56844 0.00233 0.00000 0.00298 0.00299 -2.56544 D5 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00010 D6 1.93413 0.00208 0.00000 0.01253 0.01249 1.94663 D7 1.78031 0.00026 0.00000 -0.00951 -0.00945 1.77086 D8 -1.93467 -0.00208 0.00000 -0.01234 -0.01230 -1.94698 D9 -0.00030 0.00000 0.00000 0.00005 0.00005 -0.00025 D10 -0.08298 -0.00001 0.00000 0.03181 0.03170 -0.05128 D11 -2.75053 0.00275 0.00000 0.05702 0.05729 -2.69325 D12 1.90298 0.00032 0.00000 0.03269 0.03266 1.93564 D13 0.99590 -0.00028 0.00000 -0.00277 -0.00274 0.99317 D14 -1.12431 -0.00043 0.00000 -0.00448 -0.00449 -1.12880 D15 3.11914 -0.00031 0.00000 -0.00895 -0.00893 3.11021 D16 -3.00074 -0.00161 0.00000 -0.04062 -0.04061 -3.04135 D17 1.16224 -0.00176 0.00000 -0.04233 -0.04237 1.11987 D18 -0.87750 -0.00164 0.00000 -0.04679 -0.04680 -0.92430 D19 -1.01254 -0.00004 0.00000 -0.00870 -0.00852 -1.02107 D20 -3.13275 -0.00020 0.00000 -0.01041 -0.01028 3.14015 D21 1.11069 -0.00007 0.00000 -0.01487 -0.01471 1.09598 D22 0.08336 0.00001 0.00000 -0.03203 -0.03193 0.05143 D23 2.75031 -0.00275 0.00000 -0.05670 -0.05696 2.69335 D24 -1.90276 -0.00032 0.00000 -0.03273 -0.03270 -1.93546 D25 -0.99540 0.00027 0.00000 0.00270 0.00266 -0.99274 D26 1.12474 0.00043 0.00000 0.00443 0.00444 1.12918 D27 -3.11865 0.00030 0.00000 0.00888 0.00886 -3.10979 D28 3.00119 0.00161 0.00000 0.04055 0.04055 3.04174 D29 -1.16185 0.00176 0.00000 0.04228 0.04232 -1.11953 D30 0.87794 0.00164 0.00000 0.04673 0.04674 0.92468 D31 1.01300 0.00004 0.00000 0.00862 0.00845 1.02145 D32 3.13314 0.00020 0.00000 0.01035 0.01022 -3.13982 D33 -1.11025 0.00007 0.00000 0.01480 0.01464 -1.09560 D34 -2.19293 -0.00124 0.00000 0.02880 0.02877 -2.16417 D35 1.94127 0.00147 0.00000 0.06292 0.06290 2.00417 D36 -0.13269 -0.00015 0.00000 0.05050 0.05049 -0.08220 D37 2.19280 0.00124 0.00000 -0.02872 -0.02868 2.16411 D38 -1.94145 -0.00148 0.00000 -0.06281 -0.06279 -2.00424 D39 0.13255 0.00015 0.00000 -0.05041 -0.05041 0.08214 D40 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00010 D41 2.92322 -0.00073 0.00000 -0.03071 -0.03077 2.89245 D42 -2.92326 0.00073 0.00000 0.03058 0.03064 -2.89262 D43 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D44 -1.14257 0.00029 0.00000 -0.00344 -0.00336 -1.14593 D45 0.60009 0.00134 0.00000 -0.01186 -0.01185 0.58825 D46 -2.96069 -0.00040 0.00000 -0.01792 -0.01785 -2.97854 D47 1.77970 -0.00043 0.00000 -0.03393 -0.03387 1.74583 D48 -2.76082 0.00062 0.00000 -0.04235 -0.04236 -2.80318 D49 -0.03842 -0.00112 0.00000 -0.04841 -0.04836 -0.08678 D50 1.14271 -0.00029 0.00000 0.00343 0.00334 1.14606 D51 -0.60043 -0.00134 0.00000 0.01209 0.01208 -0.58836 D52 2.96081 0.00040 0.00000 0.01783 0.01776 2.97857 D53 -1.77952 0.00043 0.00000 0.03386 0.03380 -1.74572 D54 2.76052 -0.00062 0.00000 0.04252 0.04253 2.80305 D55 0.03858 0.00112 0.00000 0.04826 0.04821 0.08679 D56 -1.20451 -0.00033 0.00000 -0.01014 -0.01009 -1.21460 D57 0.97550 -0.00039 0.00000 -0.01211 -0.01208 0.96342 D58 2.97678 -0.00052 0.00000 -0.01313 -0.01309 2.96369 D59 0.57018 0.00117 0.00000 -0.01239 -0.01236 0.55781 D60 2.75018 0.00111 0.00000 -0.01435 -0.01435 2.73583 D61 -1.53171 0.00098 0.00000 -0.01537 -0.01537 -1.54708 D62 -2.97533 -0.00053 0.00000 -0.02109 -0.02108 -2.99641 D63 -0.79532 -0.00059 0.00000 -0.02305 -0.02307 -0.81839 D64 1.20597 -0.00072 0.00000 -0.02407 -0.02408 1.18188 D65 -0.00067 0.00000 0.00000 0.00018 0.00018 -0.00049 D66 2.17621 -0.00067 0.00000 -0.00591 -0.00593 2.17028 D67 -2.09064 -0.00050 0.00000 -0.00418 -0.00419 -2.09483 D68 -2.17763 0.00068 0.00000 0.00628 0.00630 -2.17132 D69 -0.00075 0.00000 0.00000 0.00020 0.00020 -0.00055 D70 2.01559 0.00017 0.00000 0.00192 0.00194 2.01753 D71 2.08918 0.00050 0.00000 0.00457 0.00458 2.09376 D72 -2.01713 -0.00017 0.00000 -0.00151 -0.00153 -2.01866 D73 -0.00079 0.00000 0.00000 0.00022 0.00022 -0.00058 D74 1.20512 0.00033 0.00000 0.01007 0.01002 1.21514 D75 -0.56910 -0.00117 0.00000 0.01206 0.01204 -0.55706 D76 2.97595 0.00053 0.00000 0.02107 0.02106 2.99701 D77 -0.97484 0.00039 0.00000 0.01202 0.01199 -0.96285 D78 -2.74907 -0.00111 0.00000 0.01401 0.01401 -2.73505 D79 0.79599 0.00059 0.00000 0.02302 0.02303 0.81902 D80 -2.97610 0.00052 0.00000 0.01304 0.01300 -2.96310 D81 1.53286 -0.00098 0.00000 0.01503 0.01502 1.54788 D82 -1.20527 0.00072 0.00000 0.02403 0.02404 -1.18123 Item Value Threshold Converged? Maximum Force 0.003890 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.217484 0.001800 NO RMS Displacement 0.035024 0.001200 NO Predicted change in Energy=-9.744091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701447 -0.690971 -0.956639 2 6 0 -0.701505 0.691092 -0.956452 3 1 0 -0.339111 -1.346956 -1.734824 4 1 0 -0.339189 1.347303 -1.734456 5 6 0 -2.486543 -0.000163 0.242084 6 1 0 -3.530017 -0.000205 -0.105304 7 1 0 -2.453686 -0.000271 1.338801 8 8 0 -1.813471 1.149105 -0.261215 9 8 0 -1.813304 -1.149251 -0.261422 10 6 0 0.706164 -0.705951 1.509474 11 6 0 0.705808 0.705164 1.509836 12 6 0 1.065332 1.365610 0.348563 13 6 0 2.110367 0.779364 -0.577891 14 6 0 2.110436 -0.778483 -0.578600 15 6 0 1.065903 -1.365651 0.347839 16 1 0 0.213707 -1.246973 2.314050 17 1 0 0.213018 1.245525 2.314653 18 1 0 0.922899 2.443248 0.286050 19 1 0 1.982392 1.174182 -1.594732 20 1 0 1.981934 -1.172399 -1.595731 21 1 0 0.923962 -2.443326 0.284816 22 1 0 3.095679 -1.137478 -0.250547 23 1 0 3.095394 1.138136 -0.248942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 H 1.080359 2.211523 0.000000 4 H 2.211513 1.080359 2.694259 0.000000 5 C 2.258478 2.258469 3.214573 3.214577 0.000000 6 H 3.033601 3.033616 3.827656 3.827701 1.099780 7 H 2.969251 2.969226 3.966379 3.966353 1.097209 8 O 2.259666 1.389100 3.252012 2.093616 1.423782 9 O 1.389091 2.259651 2.093620 3.252018 1.423787 10 C 2.839596 3.164499 3.468279 3.978906 3.506821 11 C 3.164342 2.839596 3.978803 3.468399 3.506535 12 C 3.009084 2.297771 3.697429 2.512366 3.806901 13 C 3.195564 2.838613 3.443787 2.767765 4.734090 14 C 2.838531 3.195221 2.767724 3.443201 4.734081 15 C 2.297908 3.009169 2.512350 3.697344 3.807311 16 H 3.441519 3.910229 4.087663 4.840079 3.624766 17 H 3.909938 3.441493 4.839842 4.087857 3.624212 18 H 3.742473 2.693056 4.476857 2.622290 4.194817 19 H 3.330007 2.800729 3.430034 2.332216 4.972360 20 H 2.800133 3.328983 2.331752 3.428667 4.971820 21 H 2.693309 3.742655 2.622275 4.476816 4.195524 22 H 3.887943 4.273240 3.747632 4.491597 5.718162 23 H 4.273461 3.888041 4.492144 3.747915 5.717942 6 7 8 9 10 6 H 0.000000 7 H 1.801091 0.000000 8 O 2.071654 2.071471 0.000000 9 O 2.071661 2.071463 2.298356 0.000000 10 C 4.588117 3.242185 3.595155 3.111320 0.000000 11 C 4.587857 3.241803 3.111346 3.594737 1.411115 12 C 4.815463 3.902523 2.950630 3.870808 2.401683 13 C 5.713580 5.011199 3.953922 4.383480 2.921479 14 C 5.713531 5.011312 4.383307 3.953961 2.517398 15 C 4.815834 3.903046 3.871142 2.950909 1.383478 16 H 4.628518 3.101671 4.059881 3.278930 1.087457 17 H 4.627996 3.100903 3.278880 4.059199 2.167894 18 H 5.094319 4.298883 3.076041 4.548910 3.385439 19 H 5.829600 5.446443 4.023366 4.645790 3.847045 20 H 5.828981 5.446107 4.644935 4.023028 3.389316 21 H 5.094994 4.299757 4.549424 3.076627 2.136749 22 H 6.724161 5.883427 5.415564 4.909010 2.998946 23 H 6.724026 5.882957 4.908893 5.415498 3.493008 11 12 13 14 15 11 C 0.000000 12 C 1.383475 0.000000 13 C 2.517319 1.514629 0.000000 14 C 2.921602 2.559104 1.557847 0.000000 15 C 2.401703 2.731262 2.559096 1.514631 0.000000 16 H 2.167894 3.378461 4.008327 3.490629 2.146231 17 H 1.087457 2.146246 3.490566 4.008456 3.378463 18 H 2.136754 1.088806 2.219231 3.540822 3.812084 19 H 3.389394 2.157323 1.098283 2.204954 3.326303 20 H 3.846855 3.325948 2.204965 1.098289 2.157296 21 H 3.385448 3.812092 3.540840 2.219214 1.088808 22 H 3.493675 3.278215 2.179972 1.098727 2.128408 23 H 2.998481 2.128358 1.098728 2.179965 3.277794 16 17 18 19 20 16 H 0.000000 17 H 2.492499 0.000000 18 H 4.270067 2.460427 0.000000 19 H 4.926340 4.291745 2.504076 0.000000 20 H 4.291687 4.926107 4.211362 2.346582 0.000000 21 H 2.460389 4.270048 4.886575 4.211810 2.504200 22 H 3.859393 4.535273 4.222619 2.896552 1.746759 23 H 4.534512 3.858970 2.590226 1.746776 2.896931 21 22 23 21 H 0.000000 22 H 2.590021 0.000000 23 H 4.222190 2.275615 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 0.743364 0.691046 -0.929708 2 6 0 0.743345 -0.691017 -0.929691 3 1 0 0.415862 1.347147 -1.723087 4 1 0 0.415788 -1.347112 -1.723053 5 6 0 2.473617 -0.000008 0.346769 6 1 0 3.531444 0.000018 0.045909 7 1 0 2.392246 -0.000034 1.440956 8 8 0 1.823425 -1.149177 -0.185974 9 8 0 1.823382 1.149178 -0.185900 10 6 0 -0.772025 0.705801 1.471684 11 6 0 -0.771756 -0.705314 1.471885 12 6 0 -1.079559 -1.365597 0.295753 13 6 0 -2.082532 -0.779178 -0.675976 14 6 0 -2.082491 0.778669 -0.676493 15 6 0 -1.079960 1.365664 0.295347 16 1 0 -0.315637 1.246697 2.297338 17 1 0 -0.315100 -1.245801 2.297658 18 1 0 -0.934552 -2.443236 0.239471 19 1 0 -1.909693 -1.173879 -1.686206 20 1 0 -1.909074 1.172703 -1.686889 21 1 0 -0.935315 2.443339 0.238803 22 1 0 -3.081272 1.137678 -0.392327 23 1 0 -3.081172 -1.137937 -0.390996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282014 1.0116579 0.9431952 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 650.1567219236 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 -0.000046 0.008541 0.000020 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490149242 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 0.000664206 -0.001225883 0.000486295 2 6 0.000669370 0.001224403 0.000491539 3 1 -0.000239565 0.000254842 -0.000523488 4 1 -0.000239669 -0.000254894 -0.000524676 5 6 -0.000492106 0.000000862 0.000082452 6 1 -0.000063384 0.000000218 -0.000240795 7 1 -0.000191601 0.000000068 -0.000208454 8 8 -0.000625754 -0.000157926 0.000094756 9 8 -0.000620699 0.000156794 0.000094645 10 6 0.000394361 0.000457448 0.000592163 11 6 0.000392722 -0.000460046 0.000595899 12 6 -0.000536600 -0.000001428 -0.000936254 13 6 0.000502972 0.000109113 0.000202811 14 6 0.000499837 -0.000109798 0.000202149 15 6 -0.000535599 0.000005431 -0.000931711 16 1 0.000030969 0.000000546 0.000052825 17 1 0.000031515 -0.000000582 0.000052889 18 1 0.000221202 0.000046586 0.000261601 19 1 -0.000091354 -0.000019608 0.000022733 20 1 -0.000089782 0.000019314 0.000022678 21 1 0.000218887 -0.000046006 0.000260039 22 1 0.000049953 -0.000021562 -0.000074093 23 1 0.000050121 0.000022106 -0.000076004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001225883 RMS 0.000400065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850568 RMS 0.000235486 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 0.02296 Eigenvalues --- 0.02371 0.02528 0.02841 0.03203 0.03485 Eigenvalues --- 0.03606 0.04080 0.04360 0.04643 0.05189 Eigenvalues --- 0.05191 0.05463 0.07199 0.07241 0.07504 Eigenvalues --- 0.07567 0.07930 0.08524 0.09196 0.09510 Eigenvalues --- 0.09513 0.10062 0.10656 0.10971 0.11803 Eigenvalues --- 0.11867 0.12690 0.14570 0.18643 0.19024 Eigenvalues --- 0.23548 0.25512 0.25892 0.26125 0.28657 Eigenvalues --- 0.29806 0.29979 0.30415 0.31514 0.31908 Eigenvalues --- 0.32086 0.32739 0.33968 0.35271 0.35273 Eigenvalues --- 0.35973 0.36064 0.37504 0.38794 0.39115 Eigenvalues --- 0.41538 0.41739 0.43851 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 0.56210 0.56207 0.17467 -0.17454 -0.15438 D23 R1 D45 D51 D75 1 0.15428 -0.12449 -0.11764 0.11763 0.11196 RFO step: Lambda0=7.323437707D-06 Lambda=-1.89233013D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02395473 RMS(Int)= 0.00047471 Iteration 2 RMS(Cart)= 0.00056900 RMS(Int)= 0.00011879 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61172 0.00085 0.00000 0.00047 0.00047 2.61219 R2 2.04158 0.00014 0.00000 0.00088 0.00088 2.04246 R3 2.62500 0.00072 0.00000 0.00074 0.00075 2.62575 R4 4.34242 0.00050 0.00000 0.02138 0.02137 4.36379 R5 2.04158 0.00014 0.00000 0.00088 0.00088 2.04247 R6 2.62502 0.00072 0.00000 0.00075 0.00076 2.62578 R7 4.34216 0.00051 0.00000 0.02127 0.02126 4.36342 R8 2.07828 0.00014 0.00000 0.00205 0.00205 2.08034 R9 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07314 R10 2.69056 0.00007 0.00000 -0.00002 -0.00004 2.69052 R11 2.69057 0.00008 0.00000 -0.00002 -0.00004 2.69053 R12 2.66662 -0.00030 0.00000 0.00076 0.00071 2.66733 R13 2.61439 0.00051 0.00000 -0.00038 -0.00040 2.61399 R14 2.05500 0.00002 0.00000 0.00001 0.00001 2.05501 R15 2.61439 0.00051 0.00000 -0.00035 -0.00037 2.61402 R16 2.05500 0.00002 0.00000 0.00001 0.00001 2.05500 R17 2.86223 0.00019 0.00000 0.00064 0.00067 2.86290 R18 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R19 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R20 2.07545 -0.00002 0.00000 0.00006 0.00006 2.07552 R21 2.07630 0.00003 0.00000 0.00012 0.00012 2.07642 R22 2.86224 0.00018 0.00000 0.00063 0.00066 2.86290 R23 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07552 R24 2.07629 0.00003 0.00000 0.00013 0.00013 2.07642 R25 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 A1 2.22346 -0.00006 0.00000 -0.00598 -0.00592 2.21754 A2 1.90690 -0.00029 0.00000 0.00031 0.00010 1.90700 A3 1.86875 -0.00012 0.00000 -0.00118 -0.00117 1.86758 A4 2.01377 0.00004 0.00000 0.00358 0.00369 2.01746 A5 1.54347 -0.00001 0.00000 0.00364 0.00360 1.54707 A6 1.80764 0.00078 0.00000 0.00147 0.00159 1.80923 A7 2.22344 -0.00006 0.00000 -0.00602 -0.00596 2.21748 A8 1.90691 -0.00029 0.00000 0.00028 0.00007 1.90698 A9 1.86878 -0.00012 0.00000 -0.00113 -0.00112 1.86766 A10 2.01375 0.00004 0.00000 0.00358 0.00368 2.01743 A11 1.54361 -0.00001 0.00000 0.00362 0.00359 1.54720 A12 1.80748 0.00078 0.00000 0.00158 0.00170 1.80918 A13 1.92212 0.00001 0.00000 0.00022 0.00021 1.92233 A14 1.91442 -0.00002 0.00000 0.00094 0.00109 1.91551 A15 1.91443 -0.00002 0.00000 0.00093 0.00108 1.91551 A16 1.91692 0.00009 0.00000 -0.00180 -0.00164 1.91529 A17 1.91691 0.00009 0.00000 -0.00180 -0.00163 1.91527 A18 1.87855 -0.00015 0.00000 0.00154 0.00090 1.87945 A19 1.86418 0.00037 0.00000 0.00225 0.00143 1.86561 A20 1.86420 0.00037 0.00000 0.00223 0.00141 1.86561 A21 2.06817 0.00000 0.00000 0.00065 0.00067 2.06884 A22 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A23 2.09642 0.00003 0.00000 0.00036 0.00035 2.09677 A24 2.06815 0.00000 0.00000 0.00065 0.00067 2.06882 A25 2.09117 -0.00003 0.00000 -0.00046 -0.00048 2.09070 A26 2.09644 0.00003 0.00000 0.00034 0.00033 2.09677 A27 1.70799 0.00034 0.00000 -0.00026 -0.00023 1.70776 A28 1.64037 -0.00002 0.00000 -0.00105 -0.00110 1.63927 A29 1.72880 -0.00001 0.00000 0.00573 0.00574 1.73454 A30 2.10361 -0.00013 0.00000 0.00027 0.00026 2.10387 A31 2.07909 -0.00001 0.00000 -0.00177 -0.00181 2.07728 A32 2.02442 0.00000 0.00000 -0.00025 -0.00022 2.02420 A33 1.96857 0.00000 0.00000 0.00042 0.00040 1.96897 A34 1.92493 -0.00007 0.00000 -0.00138 -0.00138 1.92355 A35 1.88499 0.00007 0.00000 0.00085 0.00086 1.88584 A36 1.93807 0.00002 0.00000 -0.00105 -0.00105 1.93702 A37 1.90353 -0.00002 0.00000 0.00128 0.00127 1.90481 A38 1.83824 0.00000 0.00000 -0.00004 -0.00004 1.83820 A39 1.96856 0.00000 0.00000 0.00044 0.00043 1.96898 A40 1.93808 0.00002 0.00000 -0.00106 -0.00105 1.93703 A41 1.90354 -0.00002 0.00000 0.00126 0.00126 1.90480 A42 1.92488 -0.00007 0.00000 -0.00134 -0.00134 1.92355 A43 1.88505 0.00006 0.00000 0.00079 0.00079 1.88584 A44 1.83821 0.00000 0.00000 -0.00002 -0.00002 1.83819 A45 1.70789 0.00034 0.00000 -0.00024 -0.00021 1.70768 A46 1.64021 -0.00002 0.00000 -0.00096 -0.00100 1.63920 A47 1.72894 -0.00001 0.00000 0.00563 0.00564 1.73458 A48 2.10371 -0.00013 0.00000 0.00019 0.00018 2.10389 A49 2.07907 -0.00001 0.00000 -0.00174 -0.00178 2.07729 A50 2.02439 0.00000 0.00000 -0.00022 -0.00019 2.02420 D1 -0.00004 0.00000 0.00000 0.00018 0.00018 0.00014 D2 2.56531 -0.00058 0.00000 -0.00231 -0.00234 2.56296 D3 -1.77115 0.00014 0.00000 -0.00091 -0.00090 -1.77205 D4 -2.56544 0.00058 0.00000 0.00253 0.00257 -2.56288 D5 -0.00010 0.00000 0.00000 0.00004 0.00004 -0.00005 D6 1.94663 0.00071 0.00000 0.00144 0.00148 1.94811 D7 1.77086 -0.00014 0.00000 0.00127 0.00126 1.77212 D8 -1.94698 -0.00071 0.00000 -0.00122 -0.00126 -1.94824 D9 -0.00025 0.00000 0.00000 0.00018 0.00018 -0.00007 D10 -0.05128 0.00006 0.00000 0.04191 0.04191 -0.00937 D11 -2.69325 0.00058 0.00000 0.04731 0.04736 -2.64589 D12 1.93564 0.00018 0.00000 0.04141 0.04140 1.97704 D13 0.99317 -0.00011 0.00000 -0.00034 -0.00038 0.99279 D14 -1.12880 -0.00003 0.00000 -0.00030 -0.00032 -1.12913 D15 3.11021 -0.00003 0.00000 -0.00077 -0.00082 3.10939 D16 -3.04135 -0.00020 0.00000 -0.00562 -0.00560 -3.04695 D17 1.11987 -0.00012 0.00000 -0.00558 -0.00555 1.11432 D18 -0.92430 -0.00012 0.00000 -0.00605 -0.00605 -0.93035 D19 -1.02107 -0.00009 0.00000 -0.00086 -0.00072 -1.02179 D20 3.14015 -0.00001 0.00000 -0.00082 -0.00067 3.13948 D21 1.09598 -0.00001 0.00000 -0.00130 -0.00117 1.09481 D22 0.05143 -0.00006 0.00000 -0.04198 -0.04198 0.00945 D23 2.69335 -0.00058 0.00000 -0.04750 -0.04756 2.64579 D24 -1.93546 -0.00018 0.00000 -0.04158 -0.04156 -1.97702 D25 -0.99274 0.00011 0.00000 0.00004 0.00007 -0.99266 D26 1.12918 0.00003 0.00000 0.00005 0.00008 1.12925 D27 -3.10979 0.00003 0.00000 0.00048 0.00053 -3.10926 D28 3.04174 0.00020 0.00000 0.00535 0.00533 3.04707 D29 -1.11953 0.00012 0.00000 0.00536 0.00534 -1.11420 D30 0.92468 0.00012 0.00000 0.00579 0.00579 0.93048 D31 1.02145 0.00009 0.00000 0.00060 0.00046 1.02191 D32 -3.13982 0.00001 0.00000 0.00061 0.00046 -3.13936 D33 -1.09560 0.00001 0.00000 0.00104 0.00092 -1.09469 D34 -2.16417 0.00022 0.00000 0.06459 0.06468 -2.09949 D35 2.00417 0.00016 0.00000 0.06486 0.06477 2.06894 D36 -0.08220 0.00009 0.00000 0.06714 0.06713 -0.01507 D37 2.16411 -0.00022 0.00000 -0.06456 -0.06465 2.09946 D38 -2.00424 -0.00016 0.00000 -0.06484 -0.06474 -2.06898 D39 0.08214 -0.00009 0.00000 -0.06712 -0.06711 0.01504 D40 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D41 2.89245 -0.00002 0.00000 0.00253 0.00252 2.89497 D42 -2.89262 0.00002 0.00000 -0.00238 -0.00237 -2.89499 D43 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 D44 -1.14593 0.00008 0.00000 -0.00134 -0.00130 -1.14723 D45 0.58825 0.00023 0.00000 -0.00257 -0.00257 0.58568 D46 -2.97854 -0.00011 0.00000 -0.00733 -0.00731 -2.98585 D47 1.74583 0.00005 0.00000 0.00104 0.00106 1.74689 D48 -2.80318 0.00020 0.00000 -0.00020 -0.00021 -2.80339 D49 -0.08678 -0.00014 0.00000 -0.00496 -0.00496 -0.09174 D50 1.14606 -0.00008 0.00000 0.00126 0.00122 1.14728 D51 -0.58836 -0.00023 0.00000 0.00261 0.00260 -0.58575 D52 2.97857 0.00011 0.00000 0.00735 0.00733 2.98590 D53 -1.74572 -0.00005 0.00000 -0.00106 -0.00108 -1.74680 D54 2.80305 -0.00020 0.00000 0.00029 0.00030 2.80336 D55 0.08679 0.00014 0.00000 0.00503 0.00503 0.09182 D56 -1.21460 -0.00014 0.00000 -0.00190 -0.00191 -1.21652 D57 0.96342 -0.00016 0.00000 -0.00404 -0.00405 0.95937 D58 2.96369 -0.00016 0.00000 -0.00434 -0.00435 2.95934 D59 0.55781 0.00022 0.00000 -0.00281 -0.00281 0.55500 D60 2.73583 0.00020 0.00000 -0.00495 -0.00494 2.73089 D61 -1.54708 0.00020 0.00000 -0.00525 -0.00525 -1.55233 D62 -2.99641 -0.00011 0.00000 -0.00777 -0.00777 -3.00418 D63 -0.81839 -0.00014 0.00000 -0.00990 -0.00991 -0.82830 D64 1.18188 -0.00014 0.00000 -0.01021 -0.01021 1.17168 D65 -0.00049 0.00000 0.00000 0.00037 0.00037 -0.00012 D66 2.17028 -0.00007 0.00000 -0.00188 -0.00188 2.16840 D67 -2.09483 -0.00007 0.00000 -0.00176 -0.00176 -2.09658 D68 -2.17132 0.00007 0.00000 0.00270 0.00270 -2.16862 D69 -0.00055 0.00000 0.00000 0.00044 0.00044 -0.00011 D70 2.01753 0.00000 0.00000 0.00056 0.00056 2.01809 D71 2.09376 0.00007 0.00000 0.00259 0.00259 2.09635 D72 -2.01866 0.00000 0.00000 0.00034 0.00034 -2.01832 D73 -0.00058 0.00000 0.00000 0.00046 0.00046 -0.00012 D74 1.21514 0.00014 0.00000 0.00142 0.00143 1.21657 D75 -0.55706 -0.00022 0.00000 0.00225 0.00226 -0.55481 D76 2.99701 0.00011 0.00000 0.00723 0.00724 3.00425 D77 -0.96285 0.00016 0.00000 0.00352 0.00352 -0.95932 D78 -2.73505 -0.00020 0.00000 0.00435 0.00435 -2.73071 D79 0.81902 0.00014 0.00000 0.00933 0.00933 0.82835 D80 -2.96310 0.00016 0.00000 0.00381 0.00382 -2.95928 D81 1.54788 -0.00020 0.00000 0.00464 0.00464 1.55252 D82 -1.18123 0.00013 0.00000 0.00962 0.00962 -1.17160 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.178888 0.001800 NO RMS Displacement 0.023913 0.001200 NO Predicted change in Energy=-9.470401D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708424 -0.690990 -0.942124 2 6 0 -0.708496 0.691322 -0.941756 3 1 0 -0.351879 -1.342059 -1.727722 4 1 0 -0.352112 1.342798 -1.727095 5 6 0 -2.517579 -0.000252 0.222894 6 1 0 -3.540083 -0.000231 -0.185020 7 1 0 -2.548349 -0.000530 1.319518 8 8 0 -1.815631 1.149451 -0.238135 9 8 0 -1.815454 -1.149629 -0.238699 10 6 0 0.729194 -0.706128 1.517688 11 6 0 0.728969 0.705362 1.518070 12 6 0 1.079041 1.366515 0.354548 13 6 0 2.114412 0.779506 -0.582787 14 6 0 2.114595 -0.778720 -0.583261 15 6 0 1.079477 -1.366556 0.353832 16 1 0 0.244942 -1.246668 2.327560 17 1 0 0.244523 1.245311 2.328218 18 1 0 0.941721 2.445232 0.298207 19 1 0 1.973329 1.173100 -1.598403 20 1 0 1.973494 -1.171732 -1.599101 21 1 0 0.942457 -2.445280 0.296895 22 1 0 3.103440 -1.138919 -0.267363 23 1 0 3.103132 1.139748 -0.266551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382312 0.000000 3 H 1.080824 2.208972 0.000000 4 H 2.208943 1.080827 2.684857 0.000000 5 C 2.259961 2.259970 3.208676 3.208657 0.000000 6 H 3.011419 3.011442 3.787489 3.787464 1.100867 7 H 2.996178 2.996178 3.988716 3.988714 1.097056 8 O 2.260251 1.389501 3.251010 2.096729 1.423761 9 O 1.389487 2.260254 2.096729 3.250982 1.423768 10 C 2.849149 3.173119 3.479342 3.986971 3.565990 11 C 3.173083 2.849078 3.986895 3.479390 3.565873 12 C 3.018231 2.309021 3.704019 2.526261 3.849813 13 C 3.203105 2.847005 3.448841 2.776774 4.765761 14 C 2.847088 3.203026 2.776803 3.448743 4.765808 15 C 2.309216 3.018320 2.526311 3.704092 3.850031 16 H 3.450872 3.918325 4.100074 4.847889 3.689809 17 H 3.918228 3.450780 4.847766 4.100127 3.689583 18 H 3.754636 2.708676 4.485685 2.644090 4.237077 19 H 3.331266 2.802762 3.427731 2.335173 4.986193 20 H 2.802752 3.331087 2.335148 3.427490 4.986157 21 H 2.708894 3.754753 2.644140 4.485752 4.237391 22 H 3.896954 4.281990 3.756746 4.497841 5.756106 23 H 4.282051 3.896857 4.497943 3.756744 5.756001 6 7 8 9 10 6 H 0.000000 7 H 1.801990 0.000000 8 O 2.073240 2.070173 0.000000 9 O 2.073244 2.070170 2.299081 0.000000 10 C 4.650186 3.358486 3.605860 3.123592 0.000000 11 C 4.650073 3.358351 3.123534 3.605735 1.411490 12 C 4.847209 3.994739 2.962687 3.880854 2.402319 13 C 5.721845 5.095935 3.962433 4.391333 2.921974 14 C 5.721889 5.095998 4.391313 3.962522 2.517657 15 C 4.847426 3.994959 3.881027 2.962900 1.383267 16 H 4.710952 3.220478 4.070644 3.292466 1.087463 17 H 4.710731 3.220207 3.292354 4.070419 2.167943 18 H 5.128388 4.382399 3.093494 4.562161 3.385760 19 H 5.811374 5.507925 4.025805 4.647445 3.845698 20 H 5.811331 5.507914 4.647321 4.025831 3.388134 21 H 5.128710 4.382726 4.562390 3.093808 2.135525 22 H 6.740904 5.979702 5.425380 4.918989 3.001793 23 H 6.740809 5.979556 4.918855 5.425359 3.496620 11 12 13 14 15 11 C 0.000000 12 C 1.383278 0.000000 13 C 2.517647 1.514981 0.000000 14 C 2.921994 2.560057 1.558226 0.000000 15 C 2.402322 2.733071 2.560064 1.514980 0.000000 16 H 2.167943 3.378938 4.008792 3.491054 2.146258 17 H 1.087462 2.146272 3.491046 4.008813 3.378935 18 H 2.135527 1.088881 2.219458 3.542102 3.814682 19 H 3.388158 2.156659 1.098316 2.204557 3.325665 20 H 3.845657 3.325581 2.204560 1.098316 2.156657 21 H 3.385763 3.814677 3.542113 2.219460 1.088880 22 H 3.496749 3.280574 2.181290 1.098795 2.129349 23 H 3.001701 2.129350 1.098794 2.181291 3.280491 16 17 18 19 20 16 H 0.000000 17 H 2.491979 0.000000 18 H 4.270117 2.459032 0.000000 19 H 4.925016 4.290960 2.505926 0.000000 20 H 4.290941 4.924965 4.212691 2.344832 0.000000 21 H 2.459024 4.270111 4.890512 4.212781 2.505945 22 H 3.862155 4.538171 4.223629 2.897284 1.746820 23 H 4.538022 3.862074 2.587458 1.746825 2.897363 21 22 23 21 H 0.000000 22 H 2.587433 0.000000 23 H 4.223555 2.278668 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 0.753180 0.691122 -0.919317 2 6 0 0.753153 -0.691189 -0.919217 3 1 0 0.432984 1.342367 -1.720275 4 1 0 0.433029 -1.342490 -1.720164 5 6 0 2.507106 0.000036 0.327105 6 1 0 3.547200 0.000025 -0.033607 7 1 0 2.487680 0.000101 1.423989 8 8 0 1.826916 -1.149530 -0.165777 9 8 0 1.826901 1.149550 -0.165898 10 6 0 -0.795455 0.705882 1.472160 11 6 0 -0.795332 -0.705608 1.472275 12 6 0 -1.091851 -1.366512 0.293827 13 6 0 -2.083225 -0.779252 -0.689774 14 6 0 -2.083294 0.778975 -0.689951 15 6 0 -1.092092 1.366560 0.293628 16 1 0 -0.348726 1.246233 2.303441 17 1 0 -0.348485 -1.245746 2.303630 18 1 0 -0.952162 -2.445227 0.243615 19 1 0 -1.895854 -1.172659 -1.697951 20 1 0 -1.895849 1.172173 -1.698196 21 1 0 -0.952548 2.445285 0.243230 22 1 0 -3.085534 1.139180 -0.419547 23 1 0 -3.085398 -1.139488 -0.419168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294111 1.0021297 0.9342813 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 648.8477849192 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 -0.000025 0.002195 0.000007 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490276838 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.000090467 0.000197563 -0.000087360 2 6 -0.000094184 -0.000198478 -0.000088361 3 1 0.000047357 -0.000072112 0.000104059 4 1 0.000049348 0.000072690 0.000105499 5 6 -0.000012832 0.000000233 0.000305836 6 1 0.000007637 -0.000000085 -0.000180846 7 1 -0.000162789 0.000000021 -0.000376450 8 8 0.000054205 -0.000158726 0.000188015 9 8 0.000055829 0.000158230 0.000188683 10 6 0.000112946 -0.000065806 -0.000096776 11 6 0.000115167 0.000067262 -0.000100650 12 6 0.000053284 0.000023563 0.000092780 13 6 -0.000069531 -0.000080628 -0.000036230 14 6 -0.000068904 0.000079092 -0.000035931 15 6 0.000053378 -0.000022888 0.000087929 16 1 -0.000005924 -0.000015719 -0.000026950 17 1 -0.000005182 0.000016211 -0.000026483 18 1 -0.000002817 -0.000012862 -0.000034760 19 1 0.000024958 -0.000015457 0.000009884 20 1 0.000024552 0.000015054 0.000009494 21 1 -0.000002275 0.000012612 -0.000034303 22 1 -0.000041907 0.000015449 0.000016206 23 1 -0.000041850 -0.000015222 0.000016717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376450 RMS 0.000099528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371338 RMS 0.000069737 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 0.00021 0.00084 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02301 Eigenvalues --- 0.02371 0.02528 0.02832 0.03215 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07198 0.07204 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09190 0.09504 Eigenvalues --- 0.09512 0.10051 0.10655 0.10969 0.11803 Eigenvalues --- 0.11869 0.12684 0.14569 0.18639 0.19001 Eigenvalues --- 0.23518 0.25511 0.25892 0.26094 0.28657 Eigenvalues --- 0.29781 0.29950 0.30414 0.31513 0.31906 Eigenvalues --- 0.32075 0.32721 0.33950 0.35271 0.35273 Eigenvalues --- 0.35973 0.36063 0.37482 0.38794 0.39112 Eigenvalues --- 0.41536 0.41725 0.43841 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 0.56187 0.56181 0.17443 -0.17432 -0.15278 D23 R1 D45 D51 D75 1 0.15270 -0.12458 -0.11762 0.11761 0.11191 RFO step: Lambda0=2.228440797D-07 Lambda=-1.56498088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943040 RMS(Int)= 0.00176039 Iteration 2 RMS(Cart)= 0.00212273 RMS(Int)= 0.00049897 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00049897 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R2 2.04246 -0.00002 0.00000 0.00056 0.00056 2.04302 R3 2.62575 0.00005 0.00000 0.00007 0.00011 2.62585 R4 4.36379 0.00002 0.00000 -0.00345 -0.00348 4.36030 R5 2.04247 -0.00002 0.00000 0.00054 0.00054 2.04301 R6 2.62578 0.00005 0.00000 -0.00001 0.00002 2.62580 R7 4.36342 0.00002 0.00000 -0.00260 -0.00264 4.36077 R8 2.08034 0.00006 0.00000 0.00402 0.00402 2.08436 R9 2.07314 -0.00037 0.00000 -0.00253 -0.00253 2.07061 R10 2.69052 -0.00011 0.00000 -0.00269 -0.00278 2.68774 R11 2.69053 -0.00011 0.00000 -0.00274 -0.00282 2.68771 R12 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R13 2.61399 -0.00015 0.00000 0.00002 -0.00005 2.61394 R14 2.05501 -0.00001 0.00000 -0.00034 -0.00034 2.05466 R15 2.61402 -0.00015 0.00000 -0.00003 -0.00011 2.61390 R16 2.05500 -0.00001 0.00000 -0.00034 -0.00034 2.05467 R17 2.86290 -0.00005 0.00000 -0.00014 -0.00003 2.86287 R18 2.05769 -0.00001 0.00000 0.00008 0.00008 2.05777 R19 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R20 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R21 2.07642 -0.00004 0.00000 -0.00017 -0.00017 2.07625 R22 2.86290 -0.00005 0.00000 -0.00014 -0.00002 2.86288 R23 2.07552 -0.00002 0.00000 0.00008 0.00008 2.07560 R24 2.07642 -0.00004 0.00000 -0.00018 -0.00018 2.07624 R25 2.05769 -0.00001 0.00000 0.00009 0.00009 2.05777 A1 2.21754 0.00009 0.00000 0.00078 0.00102 2.21856 A2 1.90700 -0.00006 0.00000 -0.00075 -0.00165 1.90535 A3 1.86758 0.00000 0.00000 0.00020 0.00022 1.86780 A4 2.01746 -0.00004 0.00000 0.00403 0.00449 2.02195 A5 1.54707 -0.00014 0.00000 -0.00084 -0.00095 1.54612 A6 1.80923 0.00017 0.00000 -0.00683 -0.00630 1.80293 A7 2.21748 0.00009 0.00000 0.00093 0.00117 2.21865 A8 1.90698 -0.00006 0.00000 -0.00069 -0.00158 1.90540 A9 1.86766 0.00000 0.00000 0.00000 0.00002 1.86768 A10 2.01743 -0.00004 0.00000 0.00409 0.00456 2.02199 A11 1.54720 -0.00014 0.00000 -0.00115 -0.00126 1.54594 A12 1.80918 0.00017 0.00000 -0.00680 -0.00626 1.80292 A13 1.92233 0.00000 0.00000 -0.00067 -0.00071 1.92162 A14 1.91551 -0.00001 0.00000 0.00207 0.00271 1.91822 A15 1.91551 -0.00001 0.00000 0.00208 0.00271 1.91822 A16 1.91529 0.00006 0.00000 -0.00201 -0.00130 1.91399 A17 1.91527 0.00006 0.00000 -0.00197 -0.00126 1.91401 A18 1.87945 -0.00010 0.00000 0.00053 -0.00217 1.87727 A19 1.86561 0.00010 0.00000 0.00169 -0.00175 1.86386 A20 1.86561 0.00011 0.00000 0.00170 -0.00173 1.86388 A21 2.06884 0.00000 0.00000 -0.00018 -0.00010 2.06874 A22 2.09070 0.00002 0.00000 0.00048 0.00042 2.09112 A23 2.09677 -0.00003 0.00000 0.00040 0.00036 2.09712 A24 2.06882 0.00000 0.00000 -0.00014 -0.00006 2.06877 A25 2.09070 0.00002 0.00000 0.00047 0.00042 2.09111 A26 2.09677 -0.00003 0.00000 0.00039 0.00035 2.09712 A27 1.70776 0.00006 0.00000 -0.00306 -0.00294 1.70483 A28 1.63927 -0.00007 0.00000 0.00212 0.00195 1.64122 A29 1.73454 0.00000 0.00000 0.00170 0.00174 1.73627 A30 2.10387 -0.00002 0.00000 0.00071 0.00067 2.10454 A31 2.07728 0.00002 0.00000 -0.00007 -0.00017 2.07711 A32 2.02420 0.00000 0.00000 -0.00090 -0.00075 2.02344 A33 1.96897 0.00002 0.00000 0.00002 -0.00002 1.96895 A34 1.92355 0.00002 0.00000 -0.00020 -0.00019 1.92336 A35 1.88584 -0.00003 0.00000 0.00003 0.00004 1.88588 A36 1.93702 -0.00001 0.00000 -0.00005 -0.00001 1.93701 A37 1.90481 0.00000 0.00000 0.00030 0.00029 1.90510 A38 1.83820 0.00001 0.00000 -0.00010 -0.00010 1.83810 A39 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A40 1.93703 -0.00001 0.00000 -0.00006 -0.00002 1.93701 A41 1.90480 0.00000 0.00000 0.00031 0.00030 1.90510 A42 1.92355 0.00002 0.00000 -0.00021 -0.00020 1.92335 A43 1.88584 -0.00002 0.00000 0.00004 0.00006 1.88590 A44 1.83819 0.00001 0.00000 -0.00008 -0.00008 1.83811 A45 1.70768 0.00006 0.00000 -0.00288 -0.00276 1.70492 A46 1.63920 -0.00007 0.00000 0.00223 0.00207 1.64127 A47 1.73458 0.00000 0.00000 0.00167 0.00170 1.73628 A48 2.10389 -0.00002 0.00000 0.00067 0.00063 2.10453 A49 2.07729 0.00002 0.00000 -0.00011 -0.00021 2.07708 A50 2.02420 0.00000 0.00000 -0.00093 -0.00078 2.02342 D1 0.00014 0.00000 0.00000 -0.00043 -0.00043 -0.00029 D2 2.56296 -0.00003 0.00000 0.00888 0.00867 2.57164 D3 -1.77205 0.00014 0.00000 0.00068 0.00070 -1.77135 D4 -2.56288 0.00003 0.00000 -0.00919 -0.00899 -2.57187 D5 -0.00005 0.00000 0.00000 0.00011 0.00011 0.00006 D6 1.94811 0.00018 0.00000 -0.00808 -0.00786 1.94025 D7 1.77212 -0.00014 0.00000 -0.00103 -0.00104 1.77108 D8 -1.94824 -0.00018 0.00000 0.00828 0.00805 -1.94019 D9 -0.00007 0.00000 0.00000 0.00008 0.00008 0.00001 D10 -0.00937 0.00007 0.00000 0.08610 0.08599 0.07663 D11 -2.64589 0.00005 0.00000 0.07942 0.07950 -2.56639 D12 1.97704 0.00013 0.00000 0.08266 0.08250 2.05954 D13 0.99279 -0.00003 0.00000 0.00142 0.00126 0.99405 D14 -1.12913 -0.00001 0.00000 0.00076 0.00065 -1.12847 D15 3.10939 0.00000 0.00000 0.00095 0.00072 3.11011 D16 -3.04695 0.00001 0.00000 0.00198 0.00204 -3.04491 D17 1.11432 0.00003 0.00000 0.00132 0.00143 1.11575 D18 -0.93035 0.00004 0.00000 0.00151 0.00150 -0.92885 D19 -1.02179 -0.00005 0.00000 0.00529 0.00587 -1.01592 D20 3.13948 -0.00003 0.00000 0.00463 0.00526 -3.13845 D21 1.09481 -0.00002 0.00000 0.00482 0.00532 1.10013 D22 0.00945 -0.00006 0.00000 -0.08627 -0.08617 -0.07672 D23 2.64579 -0.00005 0.00000 -0.07909 -0.07917 2.56662 D24 -1.97702 -0.00013 0.00000 -0.08265 -0.08249 -2.05951 D25 -0.99266 0.00003 0.00000 -0.00157 -0.00141 -0.99407 D26 1.12925 0.00001 0.00000 -0.00092 -0.00081 1.12844 D27 -3.10926 0.00000 0.00000 -0.00110 -0.00087 -3.11013 D28 3.04707 -0.00001 0.00000 -0.00213 -0.00219 3.04488 D29 -1.11420 -0.00003 0.00000 -0.00148 -0.00159 -1.11579 D30 0.93048 -0.00004 0.00000 -0.00166 -0.00165 0.92883 D31 1.02191 0.00005 0.00000 -0.00543 -0.00600 1.01590 D32 -3.13936 0.00003 0.00000 -0.00478 -0.00541 3.13842 D33 -1.09469 0.00002 0.00000 -0.00496 -0.00546 -1.10015 D34 -2.09949 0.00019 0.00000 0.13393 0.13431 -1.96518 D35 2.06894 0.00016 0.00000 0.13472 0.13430 2.20324 D36 -0.01507 0.00010 0.00000 0.13793 0.13783 0.12276 D37 2.09946 -0.00019 0.00000 -0.13387 -0.13425 1.96521 D38 -2.06898 -0.00016 0.00000 -0.13463 -0.13421 -2.20319 D39 0.01504 -0.00010 0.00000 -0.13786 -0.13777 -0.12273 D40 0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00007 D41 2.89497 -0.00002 0.00000 0.00321 0.00316 2.89813 D42 -2.89499 0.00002 0.00000 -0.00324 -0.00319 -2.89818 D43 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D44 -1.14723 0.00004 0.00000 -0.00193 -0.00178 -1.14901 D45 0.58568 0.00000 0.00000 -0.00091 -0.00090 0.58478 D46 -2.98585 0.00000 0.00000 -0.00210 -0.00204 -2.98789 D47 1.74689 0.00003 0.00000 0.00126 0.00135 1.74824 D48 -2.80339 -0.00002 0.00000 0.00228 0.00224 -2.80116 D49 -0.09174 -0.00001 0.00000 0.00108 0.00109 -0.09064 D50 1.14728 -0.00004 0.00000 0.00187 0.00173 1.14901 D51 -0.58575 0.00000 0.00000 0.00110 0.00109 -0.58466 D52 2.98590 0.00000 0.00000 0.00199 0.00193 2.98783 D53 -1.74680 -0.00003 0.00000 -0.00144 -0.00153 -1.74833 D54 2.80336 0.00002 0.00000 -0.00222 -0.00218 2.80118 D55 0.09182 0.00001 0.00000 -0.00132 -0.00133 0.09049 D56 -1.21652 -0.00003 0.00000 0.00116 0.00110 -1.21542 D57 0.95937 -0.00002 0.00000 0.00095 0.00092 0.96029 D58 2.95934 -0.00001 0.00000 0.00075 0.00072 2.96006 D59 0.55500 0.00000 0.00000 -0.00100 -0.00103 0.55397 D60 2.73089 0.00001 0.00000 -0.00121 -0.00121 2.72968 D61 -1.55233 0.00001 0.00000 -0.00141 -0.00141 -1.55373 D62 -3.00418 0.00001 0.00000 -0.00169 -0.00172 -3.00591 D63 -0.82830 0.00002 0.00000 -0.00189 -0.00190 -0.83020 D64 1.17168 0.00002 0.00000 -0.00210 -0.00210 1.16958 D65 -0.00012 0.00000 0.00000 0.00013 0.00013 0.00001 D66 2.16840 0.00003 0.00000 -0.00020 -0.00019 2.16821 D67 -2.09658 0.00002 0.00000 -0.00014 -0.00012 -2.09671 D68 -2.16862 -0.00003 0.00000 0.00041 0.00040 -2.16823 D69 -0.00011 0.00000 0.00000 0.00008 0.00008 -0.00002 D70 2.01809 0.00000 0.00000 0.00014 0.00015 2.01824 D71 2.09635 -0.00002 0.00000 0.00038 0.00036 2.09671 D72 -2.01832 0.00000 0.00000 0.00005 0.00005 -2.01828 D73 -0.00012 0.00000 0.00000 0.00011 0.00011 -0.00001 D74 1.21657 0.00003 0.00000 -0.00112 -0.00106 1.21552 D75 -0.55481 0.00000 0.00000 0.00076 0.00079 -0.55402 D76 3.00425 -0.00001 0.00000 0.00174 0.00178 3.00603 D77 -0.95932 0.00002 0.00000 -0.00088 -0.00084 -0.96017 D78 -2.73071 -0.00001 0.00000 0.00100 0.00100 -2.72970 D79 0.82835 -0.00002 0.00000 0.00199 0.00199 0.83035 D80 -2.95928 0.00001 0.00000 -0.00070 -0.00067 -2.95996 D81 1.55252 -0.00001 0.00000 0.00118 0.00118 1.55370 D82 -1.17160 -0.00002 0.00000 0.00217 0.00217 -1.16944 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.300974 0.001800 NO RMS Displacement 0.039316 0.001200 NO Predicted change in Energy=-9.008082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712334 -0.691002 -0.910199 2 6 0 -0.712559 0.691299 -0.909870 3 1 0 -0.367795 -1.343111 -1.700685 4 1 0 -0.368031 1.343972 -1.699889 5 6 0 -2.554193 -0.000377 0.197142 6 1 0 -3.526719 -0.000369 -0.323232 7 1 0 -2.707618 -0.000657 1.282066 8 8 0 -1.803313 1.147254 -0.179727 9 8 0 -1.803021 -1.147607 -0.180309 10 6 0 0.758324 -0.705966 1.524521 11 6 0 0.758198 0.705331 1.524912 12 6 0 1.094066 1.366369 0.357216 13 6 0 2.116697 0.779345 -0.593969 14 6 0 2.116804 -0.778566 -0.594433 15 6 0 1.094237 -1.366275 0.356401 16 1 0 0.286767 -1.246785 2.341423 17 1 0 0.286561 1.245612 2.342126 18 1 0 0.957795 2.445388 0.303306 19 1 0 1.961687 1.172939 -1.607599 20 1 0 1.961824 -1.171577 -1.608297 21 1 0 0.958206 -2.445297 0.301927 22 1 0 3.109645 -1.139089 -0.292054 23 1 0 3.109491 1.139818 -0.291364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382301 0.000000 3 H 1.081120 2.209768 0.000000 4 H 2.209812 1.081115 2.687083 0.000000 5 C 2.257346 2.257323 3.191397 3.191441 0.000000 6 H 2.956733 2.956695 3.698531 3.698614 1.102994 7 H 3.043642 3.043624 4.021661 4.021659 1.095719 8 O 2.258984 1.389514 3.252068 2.099910 1.422289 9 O 1.389542 2.258970 2.099914 3.252120 1.422275 10 C 2.844454 3.168928 3.475062 3.983433 3.637659 11 C 3.168907 2.844553 3.983522 3.474995 3.637709 12 C 3.016985 2.307622 3.703144 2.523868 3.899155 13 C 3.203957 2.848198 3.449977 2.777721 4.801149 14 C 2.848051 3.203951 2.777722 3.449870 4.801081 15 C 2.307373 3.016880 2.523822 3.702971 3.898985 16 H 3.446758 3.914808 4.095896 4.844892 3.771276 17 H 3.914829 3.446880 4.844996 4.095857 3.771382 18 H 3.754846 2.709004 4.486189 2.642673 4.281015 19 H 3.333321 2.805422 3.430111 2.337810 5.002692 20 H 2.805248 3.333232 2.337752 3.429956 5.002572 21 H 2.708783 3.754750 2.642640 4.486059 4.280837 22 H 3.897487 4.282670 3.757453 4.499091 5.797848 23 H 4.282663 3.897664 4.499182 3.757497 5.797930 6 7 8 9 10 6 H 0.000000 7 H 1.802195 0.000000 8 O 2.075515 2.066956 0.000000 9 O 2.075504 2.066961 2.294862 0.000000 10 C 4.719497 3.545279 3.591778 3.108373 0.000000 11 C 4.719551 3.545317 3.108444 3.591796 1.411298 12 C 4.866481 4.144504 2.954848 3.873258 2.402061 13 C 5.703455 5.234685 3.958968 4.387306 2.922212 14 C 5.703376 5.234638 4.387264 3.958879 2.518076 15 C 4.866296 4.144378 3.873120 2.954654 1.383238 16 H 4.816286 3.411951 4.056606 3.276611 1.087281 17 H 4.816399 3.412040 3.276734 4.056665 2.167878 18 H 5.146372 4.514018 3.089043 4.556929 3.385586 19 H 5.757504 5.615149 4.026749 4.647055 3.845588 20 H 5.757363 5.615064 4.646940 4.026635 3.388179 21 H 5.146168 4.513890 4.556797 3.088839 2.135407 22 H 6.733423 6.133060 5.420068 4.913944 3.002707 23 H 6.733522 6.133117 4.914078 5.420094 3.497477 11 12 13 14 15 11 C 0.000000 12 C 1.383218 0.000000 13 C 2.518065 1.514966 0.000000 14 C 2.922223 2.559761 1.557912 0.000000 15 C 2.402059 2.732644 2.559748 1.514969 0.000000 16 H 2.167877 3.378962 4.008787 3.491063 2.146299 17 H 1.087283 2.146280 3.491054 4.008799 3.378964 18 H 2.135406 1.088925 2.218976 3.541627 3.814474 19 H 3.388166 2.156543 1.098358 2.204300 3.325263 20 H 3.845582 3.325269 2.204302 1.098360 2.156537 21 H 3.385580 3.814488 3.541617 2.218964 1.088927 22 H 3.497507 3.280462 2.181167 1.098700 2.129313 23 H 3.002702 2.129300 1.098704 2.181164 3.280449 16 17 18 19 20 16 H 0.000000 17 H 2.492396 0.000000 18 H 4.270402 2.459025 0.000000 19 H 4.924956 4.290881 2.505690 0.000000 20 H 4.290893 4.924952 4.212451 2.344517 0.000000 21 H 2.459026 4.270402 4.890686 4.212469 2.505707 22 H 3.862052 4.538228 4.222960 2.897230 1.746723 23 H 4.538195 3.862046 2.586106 1.746718 2.897240 21 22 23 21 H 0.000000 22 H 2.586055 0.000000 23 H 4.222922 2.278907 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 0.756008 0.691200 -0.903407 2 6 0 0.756046 -0.691101 -0.903538 3 1 0 0.443383 1.343621 -1.706797 4 1 0 0.443250 -1.343462 -1.706902 5 6 0 2.552105 -0.000050 0.276347 6 1 0 3.544630 -0.000019 -0.204787 7 1 0 2.662095 -0.000153 1.366531 8 8 0 1.816724 -1.147451 -0.130586 9 8 0 1.816745 1.147411 -0.130402 10 6 0 -0.810674 0.705558 1.470666 11 6 0 -0.810741 -0.705740 1.470583 12 6 0 -1.099808 -1.366342 0.290186 13 6 0 -2.083577 -0.778859 -0.700867 14 6 0 -2.083470 0.779053 -0.700808 15 6 0 -1.099603 1.366302 0.290290 16 1 0 -0.372037 1.246038 2.305925 17 1 0 -0.372172 -1.246359 2.305791 18 1 0 -0.961629 -2.445362 0.241394 19 1 0 -1.888274 -1.172136 -1.707634 20 1 0 -1.888089 1.172380 -1.707543 21 1 0 -0.961370 2.445324 0.241656 22 1 0 -3.087545 1.139613 -0.438184 23 1 0 -3.087705 -1.139294 -0.438260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9399529 0.9975058 0.9284118 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 648.5646730493 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= 1.000000 -0.000073 0.000518 0.000027 Ang= -0.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424353 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.000116053 -0.000040001 -0.000591468 2 6 0.000128730 0.000041538 -0.000588889 3 1 0.000196268 0.000016821 0.000083018 4 1 0.000191431 -0.000018309 0.000079963 5 6 -0.000053237 0.000001179 0.000165875 6 1 0.000221658 0.000001012 -0.000313997 7 1 0.000088583 -0.000000452 -0.000217087 8 8 -0.000183499 0.000468198 0.000789103 9 8 -0.000179022 -0.000469750 0.000787744 10 6 0.000107832 -0.000188631 -0.000142691 11 6 0.000107200 0.000186270 -0.000132406 12 6 0.000018661 0.000050446 0.000136617 13 6 -0.000204959 -0.000070830 -0.000065932 14 6 -0.000208159 0.000073036 -0.000066745 15 6 0.000019915 -0.000050674 0.000146982 16 1 -0.000133548 0.000003935 -0.000061374 17 1 -0.000134549 -0.000004762 -0.000062228 18 1 -0.000034576 -0.000012345 -0.000011503 19 1 -0.000008714 -0.000021077 0.000005315 20 1 -0.000007461 0.000021814 0.000006350 21 1 -0.000036905 0.000012996 -0.000013098 22 1 -0.000005598 -0.000024161 0.000033776 23 1 -0.000006102 0.000023747 0.000032674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789103 RMS 0.000213127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440372 RMS 0.000106668 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 -0.00006 0.00021 0.00190 0.00411 Eigenvalues --- 0.01344 0.01440 0.01498 0.01599 0.02301 Eigenvalues --- 0.02370 0.02528 0.02831 0.03217 0.03484 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09483 Eigenvalues --- 0.09506 0.10038 0.10655 0.10964 0.11805 Eigenvalues --- 0.11872 0.12668 0.14568 0.18628 0.18990 Eigenvalues --- 0.23390 0.25509 0.25891 0.25956 0.28656 Eigenvalues --- 0.29608 0.29901 0.30413 0.31512 0.31906 Eigenvalues --- 0.32031 0.32720 0.33947 0.35271 0.35272 Eigenvalues --- 0.35973 0.36063 0.37398 0.38793 0.39099 Eigenvalues --- 0.41534 0.41664 0.43839 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 0.56176 0.56171 0.17483 -0.17472 -0.15240 D23 R1 D45 D51 D75 1 0.15230 -0.12434 -0.11767 0.11766 0.11197 RFO step: Lambda0=5.550692940D-09 Lambda=-4.49520333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05897202 RMS(Int)= 0.03249676 Iteration 2 RMS(Cart)= 0.04401254 RMS(Int)= 0.00454910 Iteration 3 RMS(Cart)= 0.00269472 RMS(Int)= 0.00386291 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00386291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61217 0.00020 0.00000 0.00171 0.00119 2.61336 R2 2.04302 -0.00001 0.00000 0.00123 0.00123 2.04425 R3 2.62585 0.00044 0.00000 0.00682 0.00705 2.63290 R4 4.36030 -0.00028 0.00000 -0.01782 -0.01821 4.34209 R5 2.04301 -0.00001 0.00000 0.00135 0.00135 2.04436 R6 2.62580 0.00044 0.00000 0.00749 0.00777 2.63357 R7 4.36077 -0.00028 0.00000 -0.02299 -0.02338 4.33739 R8 2.08436 -0.00005 0.00000 0.00943 0.00943 2.09379 R9 2.07061 -0.00023 0.00000 -0.00720 -0.00720 2.06340 R10 2.68774 0.00007 0.00000 -0.00513 -0.00575 2.68199 R11 2.68771 0.00007 0.00000 -0.00479 -0.00546 2.68225 R12 2.66697 0.00019 0.00000 -0.00035 -0.00132 2.66565 R13 2.61394 -0.00016 0.00000 -0.00137 -0.00183 2.61211 R14 2.05466 0.00001 0.00000 -0.00083 -0.00083 2.05384 R15 2.61390 -0.00015 0.00000 -0.00103 -0.00149 2.61241 R16 2.05467 0.00001 0.00000 -0.00086 -0.00086 2.05381 R17 2.86287 -0.00010 0.00000 -0.00072 0.00017 2.86304 R18 2.05777 -0.00001 0.00000 0.00014 0.00014 2.05791 R19 2.94403 0.00002 0.00000 -0.00048 0.00181 2.94583 R20 2.07560 -0.00001 0.00000 0.00017 0.00017 2.07577 R21 2.07625 0.00001 0.00000 0.00010 0.00010 2.07635 R22 2.86288 -0.00010 0.00000 -0.00090 -0.00002 2.86286 R23 2.07560 -0.00001 0.00000 0.00018 0.00018 2.07578 R24 2.07624 0.00001 0.00000 0.00015 0.00015 2.07640 R25 2.05777 -0.00001 0.00000 0.00012 0.00012 2.05789 A1 2.21856 -0.00001 0.00000 0.00430 0.00569 2.22425 A2 1.90535 0.00006 0.00000 -0.00506 -0.01208 1.89327 A3 1.86780 0.00001 0.00000 0.00032 0.00059 1.86839 A4 2.02195 0.00006 0.00000 0.01857 0.02210 2.04405 A5 1.54612 -0.00002 0.00000 -0.00287 -0.00335 1.54277 A6 1.80293 -0.00019 0.00000 -0.03060 -0.02619 1.77673 A7 2.21865 -0.00001 0.00000 0.00331 0.00471 2.22336 A8 1.90540 0.00005 0.00000 -0.00554 -0.01250 1.89289 A9 1.86768 0.00001 0.00000 0.00167 0.00194 1.86962 A10 2.02199 0.00006 0.00000 0.01804 0.02161 2.04360 A11 1.54594 -0.00002 0.00000 -0.00106 -0.00156 1.54438 A12 1.80292 -0.00019 0.00000 -0.03030 -0.02587 1.77705 A13 1.92162 0.00022 0.00000 0.00793 0.00762 1.92925 A14 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92825 A15 1.91822 -0.00018 0.00000 0.00553 0.01003 1.92826 A16 1.91399 -0.00014 0.00000 -0.00578 0.00020 1.91419 A17 1.91401 -0.00014 0.00000 -0.00614 -0.00015 1.91386 A18 1.87727 0.00041 0.00000 -0.00748 -0.02886 1.84842 A19 1.86386 -0.00027 0.00000 -0.01865 -0.04444 1.81943 A20 1.86388 -0.00027 0.00000 -0.01878 -0.04466 1.81921 A21 2.06874 0.00002 0.00000 0.00007 0.00069 2.06943 A22 2.09112 0.00001 0.00000 -0.00057 -0.00098 2.09014 A23 2.09712 -0.00003 0.00000 -0.00014 -0.00043 2.09669 A24 2.06877 0.00001 0.00000 -0.00026 0.00036 2.06913 A25 2.09111 0.00001 0.00000 -0.00049 -0.00091 2.09021 A26 2.09712 -0.00003 0.00000 -0.00002 -0.00031 2.09681 A27 1.70483 -0.00004 0.00000 -0.01079 -0.00999 1.69484 A28 1.64122 -0.00005 0.00000 0.00663 0.00539 1.64661 A29 1.73627 0.00000 0.00000 0.00075 0.00103 1.73730 A30 2.10454 -0.00001 0.00000 0.00288 0.00254 2.10707 A31 2.07711 0.00001 0.00000 -0.00088 -0.00159 2.07552 A32 2.02344 0.00003 0.00000 -0.00037 0.00073 2.02417 A33 1.96895 0.00003 0.00000 -0.00018 -0.00046 1.96849 A34 1.92336 0.00000 0.00000 -0.00111 -0.00102 1.92234 A35 1.88588 -0.00004 0.00000 0.00066 0.00074 1.88663 A36 1.93701 -0.00001 0.00000 -0.00021 0.00004 1.93705 A37 1.90510 0.00000 0.00000 0.00085 0.00076 1.90586 A38 1.83810 0.00001 0.00000 0.00007 0.00002 1.83812 A39 1.96893 0.00003 0.00000 -0.00014 -0.00043 1.96850 A40 1.93701 -0.00001 0.00000 -0.00015 0.00010 1.93711 A41 1.90510 0.00000 0.00000 0.00076 0.00067 1.90577 A42 1.92335 0.00000 0.00000 -0.00110 -0.00102 1.92233 A43 1.88590 -0.00004 0.00000 0.00078 0.00087 1.88677 A44 1.83811 0.00001 0.00000 -0.00009 -0.00013 1.83797 A45 1.70492 -0.00004 0.00000 -0.01192 -0.01112 1.69381 A46 1.64127 -0.00005 0.00000 0.00564 0.00440 1.64567 A47 1.73628 0.00000 0.00000 0.00065 0.00093 1.73721 A48 2.10453 -0.00001 0.00000 0.00340 0.00305 2.10758 A49 2.07708 0.00001 0.00000 -0.00066 -0.00138 2.07570 A50 2.02342 0.00004 0.00000 -0.00017 0.00093 2.02436 D1 -0.00029 0.00000 0.00000 0.00264 0.00263 0.00235 D2 2.57164 0.00021 0.00000 0.03787 0.03536 2.60700 D3 -1.77135 0.00002 0.00000 0.00112 0.00089 -1.77046 D4 -2.57187 -0.00021 0.00000 -0.03647 -0.03397 -2.60584 D5 0.00006 0.00000 0.00000 -0.00123 -0.00125 -0.00119 D6 1.94025 -0.00019 0.00000 -0.03799 -0.03572 1.90454 D7 1.77108 -0.00002 0.00000 0.00107 0.00129 1.77237 D8 -1.94019 0.00019 0.00000 0.03630 0.03402 -1.90616 D9 0.00001 0.00000 0.00000 -0.00045 -0.00045 -0.00044 D10 0.07663 0.00007 0.00000 0.23615 0.23249 0.30912 D11 -2.56639 -0.00009 0.00000 0.20606 0.20468 -2.36171 D12 2.05954 0.00001 0.00000 0.21967 0.21627 2.27581 D13 0.99405 0.00000 0.00000 0.00527 0.00409 0.99815 D14 -1.12847 0.00002 0.00000 0.00264 0.00195 -1.12653 D15 3.11011 0.00000 0.00000 0.00144 -0.00016 3.10995 D16 -3.04491 -0.00002 0.00000 0.00886 0.00904 -3.03586 D17 1.11575 0.00000 0.00000 0.00623 0.00690 1.12265 D18 -0.92885 -0.00002 0.00000 0.00503 0.00479 -0.92406 D19 -1.01592 0.00002 0.00000 0.02456 0.02880 -0.98712 D20 -3.13845 0.00004 0.00000 0.02193 0.02665 -3.11180 D21 1.10013 0.00002 0.00000 0.02073 0.02454 1.12468 D22 -0.07672 -0.00007 0.00000 -0.23421 -0.23057 -0.30729 D23 2.56662 0.00009 0.00000 -0.20768 -0.20636 2.36026 D24 -2.05951 -0.00001 0.00000 -0.21921 -0.21584 -2.27535 D25 -0.99407 0.00000 0.00000 -0.00451 -0.00333 -0.99740 D26 1.12844 -0.00002 0.00000 -0.00202 -0.00133 1.12711 D27 -3.11013 0.00001 0.00000 -0.00080 0.00081 -3.10932 D28 3.04488 0.00002 0.00000 -0.00800 -0.00820 3.03669 D29 -1.11579 0.00000 0.00000 -0.00551 -0.00620 -1.12199 D30 0.92883 0.00002 0.00000 -0.00429 -0.00406 0.92477 D31 1.01590 -0.00002 0.00000 -0.02365 -0.02787 0.98803 D32 3.13842 -0.00004 0.00000 -0.02116 -0.02588 3.11254 D33 -1.10015 -0.00002 0.00000 -0.01994 -0.02374 -1.12389 D34 -1.96518 0.00021 0.00000 0.37155 0.37432 -1.59086 D35 2.20324 0.00014 0.00000 0.36190 0.35820 2.56144 D36 0.12276 0.00015 0.00000 0.37691 0.37479 0.49756 D37 1.96521 -0.00021 0.00000 -0.37228 -0.37504 1.59017 D38 -2.20319 -0.00014 0.00000 -0.36286 -0.35916 -2.56235 D39 -0.12273 -0.00015 0.00000 -0.37764 -0.37552 -0.49825 D40 -0.00007 0.00000 0.00000 0.00061 0.00061 0.00054 D41 2.89813 -0.00005 0.00000 -0.00293 -0.00331 2.89483 D42 -2.89818 0.00005 0.00000 0.00354 0.00392 -2.89426 D43 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D44 -1.14901 -0.00001 0.00000 -0.00622 -0.00510 -1.15411 D45 0.58478 -0.00009 0.00000 -0.00615 -0.00611 0.57867 D46 -2.98789 0.00002 0.00000 0.00050 0.00097 -2.98692 D47 1.74824 -0.00005 0.00000 -0.00923 -0.00850 1.73974 D48 -2.80116 -0.00013 0.00000 -0.00916 -0.00951 -2.81066 D49 -0.09064 -0.00003 0.00000 -0.00250 -0.00243 -0.09307 D50 1.14901 0.00001 0.00000 0.00637 0.00525 1.15426 D51 -0.58466 0.00009 0.00000 0.00455 0.00450 -0.58017 D52 2.98783 -0.00002 0.00000 0.00039 -0.00007 2.98776 D53 -1.74833 0.00005 0.00000 0.00999 0.00926 -1.73907 D54 2.80118 0.00013 0.00000 0.00817 0.00851 2.80969 D55 0.09049 0.00003 0.00000 0.00401 0.00394 0.09443 D56 -1.21542 -0.00001 0.00000 0.00429 0.00394 -1.21148 D57 0.96029 0.00001 0.00000 0.00303 0.00287 0.96316 D58 2.96006 0.00001 0.00000 0.00289 0.00277 2.96283 D59 0.55397 -0.00008 0.00000 -0.00377 -0.00401 0.54996 D60 2.72968 -0.00007 0.00000 -0.00503 -0.00508 2.72460 D61 -1.55373 -0.00007 0.00000 -0.00517 -0.00518 -1.55891 D62 -3.00591 0.00002 0.00000 0.00011 -0.00013 -3.00604 D63 -0.83020 0.00003 0.00000 -0.00115 -0.00120 -0.83140 D64 1.16958 0.00003 0.00000 -0.00129 -0.00130 1.16827 D65 0.00001 0.00000 0.00000 -0.00137 -0.00137 -0.00136 D66 2.16821 0.00002 0.00000 -0.00304 -0.00295 2.16526 D67 -2.09671 0.00003 0.00000 -0.00279 -0.00265 -2.09936 D68 -2.16823 -0.00002 0.00000 0.00039 0.00030 -2.16793 D69 -0.00002 0.00000 0.00000 -0.00128 -0.00128 -0.00131 D70 2.01824 0.00001 0.00000 -0.00103 -0.00099 2.01726 D71 2.09671 -0.00003 0.00000 -0.00007 -0.00020 2.09650 D72 -2.01828 -0.00001 0.00000 -0.00174 -0.00179 -2.02006 D73 -0.00001 0.00000 0.00000 -0.00149 -0.00149 -0.00150 D74 1.21552 0.00001 0.00000 -0.00366 -0.00331 1.21220 D75 -0.55402 0.00008 0.00000 0.00624 0.00648 -0.54753 D76 3.00603 -0.00002 0.00000 -0.00007 0.00017 3.00621 D77 -0.96017 -0.00001 0.00000 -0.00251 -0.00236 -0.96252 D78 -2.72970 0.00007 0.00000 0.00739 0.00744 -2.72226 D79 0.83035 -0.00003 0.00000 0.00108 0.00113 0.83148 D80 -2.95996 -0.00001 0.00000 -0.00226 -0.00215 -2.96210 D81 1.55370 0.00007 0.00000 0.00764 0.00765 1.56135 D82 -1.16944 -0.00003 0.00000 0.00133 0.00134 -1.16810 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.684210 0.001800 NO RMS Displacement 0.100233 0.001200 NO Predicted change in Energy=-4.771065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726170 -0.691275 -0.820832 2 6 0 -0.725459 0.691657 -0.820273 3 1 0 -0.415980 -1.348753 -1.621915 4 1 0 -0.416249 1.348739 -1.622136 5 6 0 -2.608917 0.000218 0.130707 6 1 0 -3.385546 0.000174 -0.659533 7 1 0 -3.069686 -0.000005 1.120632 8 8 0 -1.764449 1.133022 -0.003033 9 8 0 -1.764249 -1.132617 -0.003020 10 6 0 0.823118 -0.705842 1.539075 11 6 0 0.822469 0.704758 1.539425 12 6 0 1.122127 1.365933 0.362923 13 6 0 2.110756 0.779837 -0.624242 14 6 0 2.110982 -0.779030 -0.625075 15 6 0 1.123934 -1.366454 0.362735 16 1 0 0.373546 -1.245662 2.368356 17 1 0 0.372445 1.243814 2.368941 18 1 0 0.983146 2.444972 0.315149 19 1 0 1.918247 1.173723 -1.631410 20 1 0 1.917273 -1.171965 -1.632393 21 1 0 0.985202 -2.445483 0.314241 22 1 0 3.114479 -1.140248 -0.360809 23 1 0 3.113701 1.141140 -0.358102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382933 0.000000 3 H 1.081771 2.213974 0.000000 4 H 2.213549 1.081828 2.697493 0.000000 5 C 2.219984 2.220331 3.114543 3.114284 0.000000 6 H 2.752527 2.753190 3.400604 3.400288 1.107986 7 H 3.120771 3.121044 4.047572 4.047544 1.091906 8 O 2.252750 1.393623 3.255512 2.117940 1.419246 9 O 1.393272 2.252768 2.117868 3.255114 1.419388 10 C 2.823060 3.149225 3.455511 3.968701 3.776359 11 C 3.149286 2.822132 3.967964 3.456096 3.775615 12 C 3.008253 2.295251 3.697956 2.511445 3.979924 13 C 3.201713 2.844349 3.451180 2.775824 4.842837 14 C 2.845251 3.201003 2.775575 3.450860 4.843128 15 C 2.297734 3.009249 2.512068 3.699209 3.981935 16 H 3.418719 3.889521 4.068936 4.824802 3.931205 17 H 3.889239 3.417800 4.823894 4.069612 3.929980 18 H 3.748101 2.698634 4.483539 2.629278 4.348995 19 H 3.335895 2.807046 3.436800 2.341066 4.997738 20 H 2.806685 3.334165 2.339965 3.435022 4.996892 21 H 2.700820 3.749017 2.629606 4.484389 4.351188 22 H 3.894070 4.279264 3.754731 4.500227 5.856579 23 H 4.279774 3.892914 4.500604 3.755186 5.855680 6 7 8 9 10 6 H 0.000000 7 H 1.807970 0.000000 8 O 2.083817 2.061557 0.000000 9 O 2.083945 2.061449 2.265639 0.000000 10 C 4.800541 3.978344 3.529167 3.042148 0.000000 11 C 4.799921 3.977556 3.042159 3.527916 1.410599 12 C 4.819734 4.473389 2.918988 3.835080 2.401039 13 C 5.551438 5.521750 3.940540 4.365669 2.923217 14 C 5.551592 5.522110 4.365988 3.940736 2.519424 15 C 4.821630 4.475270 3.837176 2.920626 1.382272 16 H 4.985077 3.868375 3.981538 3.194741 1.086843 17 H 4.984054 3.866992 3.194503 3.979835 2.166319 18 H 5.100246 4.801267 3.061328 4.522008 3.383966 19 H 5.518332 5.816429 4.026849 4.640219 3.845003 20 H 5.517269 5.815703 4.639273 4.026165 3.387131 21 H 5.102246 4.803410 4.524041 3.063292 2.133739 22 H 6.606068 6.460551 5.394414 4.891836 3.008090 23 H 6.605519 6.459345 4.891061 5.393556 3.501055 11 12 13 14 15 11 C 0.000000 12 C 1.382427 0.000000 13 C 2.519281 1.515055 0.000000 14 C 2.923518 2.560243 1.558867 0.000000 15 C 2.401124 2.732388 2.560178 1.514959 0.000000 16 H 2.166286 3.376768 4.009512 3.492429 2.144804 17 H 1.086830 2.145004 3.492298 4.009806 3.376847 18 H 2.133779 1.089001 2.219602 3.542630 3.814322 19 H 3.387455 2.155949 1.098450 2.205244 3.325665 20 H 3.844621 3.324826 2.205297 1.098458 2.155864 21 H 3.384018 3.814185 3.542642 2.219630 1.088991 22 H 3.502606 3.282407 2.182564 1.098781 2.130013 23 H 3.006789 2.129970 1.098757 2.182606 3.281281 16 17 18 19 20 16 H 0.000000 17 H 2.489476 0.000000 18 H 4.267089 2.456379 0.000000 19 H 4.923175 4.289198 2.505909 0.000000 20 H 4.288882 4.922717 4.212807 2.345688 0.000000 21 H 2.456234 4.267104 4.890455 4.213642 2.505990 22 H 3.869388 4.544671 4.225317 2.898251 1.746778 23 H 4.542999 3.868047 2.586988 1.746850 2.899260 21 22 23 21 H 0.000000 22 H 2.587112 0.000000 23 H 4.224501 2.281390 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 0.764033 0.691148 -0.863607 2 6 0 0.763603 -0.691784 -0.862551 3 1 0 0.471023 1.348265 -1.671425 4 1 0 0.471868 -1.349227 -1.670642 5 6 0 2.626004 0.000417 0.128504 6 1 0 3.419467 0.000342 -0.644832 7 1 0 3.065352 0.001103 1.128119 8 8 0 1.784850 -1.132622 -0.022967 9 8 0 1.784170 1.133017 -0.023798 10 6 0 -0.835708 0.706236 1.462392 11 6 0 -0.834768 -0.704363 1.463278 12 6 0 -1.108886 -1.366034 0.280841 13 6 0 -2.076156 -0.780516 -0.727597 14 6 0 -2.076695 0.778351 -0.729011 15 6 0 -1.111267 1.366353 0.279604 16 1 0 -0.404209 1.246458 2.300960 17 1 0 -0.402594 -1.243017 2.302489 18 1 0 -0.968680 -2.445059 0.236470 19 1 0 -1.861924 -1.174728 -1.730241 20 1 0 -1.861426 1.170960 -1.732070 21 1 0 -0.971753 2.445394 0.233708 22 1 0 -3.085725 1.139445 -0.486546 23 1 0 -3.084522 -1.141942 -0.482978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696250 0.9967827 0.9246185 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 649.6405709217 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= 1.07D-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 0.000348 0.000904 -0.000148 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489948721 A.U. after 14 cycles NFock= 14 Conv=0.45D-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 0.002691529 -0.001530071 -0.000514746 2 6 0.002507957 0.001535542 -0.000572364 3 1 -0.000054498 -0.000013963 -0.000065161 4 1 -0.000031030 0.000023007 -0.000044314 5 6 0.001612479 -0.000021533 0.003247659 6 1 0.002254594 -0.000010481 0.000283858 7 1 0.000702910 0.000013663 0.000667864 8 8 -0.004610972 0.001903441 -0.001655209 9 8 -0.004741009 -0.001894070 -0.001668490 10 6 0.000249301 -0.000141220 0.000377008 11 6 0.000235062 0.000155057 0.000317662 12 6 -0.000028232 0.000216927 -0.000206817 13 6 -0.000220215 -0.000438174 -0.000000544 14 6 -0.000177503 0.000441951 0.000001540 15 6 -0.000074883 -0.000234709 -0.000267678 16 1 -0.000134418 0.000009454 -0.000040210 17 1 -0.000140675 -0.000009454 -0.000041191 18 1 0.000105035 -0.000020611 -0.000093954 19 1 -0.000027642 -0.000121358 0.000091852 20 1 -0.000029534 0.000120950 0.000092612 21 1 0.000126612 0.000016012 -0.000081595 22 1 -0.000109814 0.000011877 0.000085305 23 1 -0.000105054 -0.000012236 0.000086913 ------------------------------------------------------------------- Cartesian Forces: Max 0.004741009 RMS 0.001178470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391679 RMS 0.000552150 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 0.00021 0.00190 0.00286 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01599 0.02301 Eigenvalues --- 0.02367 0.02528 0.02832 0.03217 0.03480 Eigenvalues --- 0.03606 0.04080 0.04362 0.04640 0.05188 Eigenvalues --- 0.05189 0.05472 0.07198 0.07203 0.07503 Eigenvalues --- 0.07548 0.07930 0.08524 0.09187 0.09356 Eigenvalues --- 0.09513 0.09998 0.10656 0.10954 0.11803 Eigenvalues --- 0.11869 0.12545 0.14558 0.18549 0.18960 Eigenvalues --- 0.22675 0.25203 0.25517 0.25888 0.28337 Eigenvalues --- 0.28656 0.29879 0.30408 0.31508 0.31780 Eigenvalues --- 0.31909 0.32732 0.33952 0.35264 0.35270 Eigenvalues --- 0.35972 0.36063 0.36918 0.38791 0.39041 Eigenvalues --- 0.41434 0.41520 0.43836 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D23 1 0.56195 0.56177 0.17499 -0.17484 0.15529 D11 R1 D45 D51 D75 1 -0.15527 -0.12354 -0.11777 0.11776 0.11202 RFO step: Lambda0=9.530790175D-06 Lambda=-1.68578559D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05528134 RMS(Int)= 0.00370088 Iteration 2 RMS(Cart)= 0.00444849 RMS(Int)= 0.00122833 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00122832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61336 0.00202 0.00000 0.00145 0.00125 2.61461 R2 2.04425 0.00004 0.00000 -0.00076 -0.00076 2.04349 R3 2.63290 0.00239 0.00000 0.00128 0.00133 2.63423 R4 4.34209 -0.00020 0.00000 0.01086 0.01075 4.35284 R5 2.04436 0.00004 0.00000 -0.00085 -0.00085 2.04351 R6 2.63357 0.00232 0.00000 0.00060 0.00067 2.63424 R7 4.33739 -0.00021 0.00000 0.01467 0.01456 4.35196 R8 2.09379 -0.00178 0.00000 -0.00756 -0.00756 2.08623 R9 2.06340 0.00031 0.00000 0.00360 0.00360 2.06700 R10 2.68199 -0.00043 0.00000 0.00299 0.00285 2.68483 R11 2.68225 -0.00046 0.00000 0.00268 0.00252 2.68477 R12 2.66565 0.00053 0.00000 0.00266 0.00230 2.66795 R13 2.61211 0.00045 0.00000 0.00103 0.00086 2.61297 R14 2.05384 0.00002 0.00000 0.00045 0.00045 2.05429 R15 2.61241 0.00040 0.00000 0.00075 0.00058 2.61299 R16 2.05381 0.00002 0.00000 0.00048 0.00048 2.05429 R17 2.86304 -0.00021 0.00000 -0.00127 -0.00099 2.86205 R18 2.05791 -0.00003 0.00000 -0.00020 -0.00020 2.05771 R19 2.94583 -0.00023 0.00000 -0.00340 -0.00266 2.94318 R20 2.07577 -0.00012 0.00000 -0.00033 -0.00033 2.07544 R21 2.07635 -0.00008 0.00000 -0.00006 -0.00006 2.07629 R22 2.86286 -0.00020 0.00000 -0.00110 -0.00081 2.86204 R23 2.07578 -0.00012 0.00000 -0.00033 -0.00033 2.07545 R24 2.07640 -0.00008 0.00000 -0.00010 -0.00010 2.07629 R25 2.05789 -0.00003 0.00000 -0.00018 -0.00018 2.05771 A1 2.22425 -0.00022 0.00000 -0.00368 -0.00318 2.22107 A2 1.89327 -0.00009 0.00000 0.01050 0.00826 1.90153 A3 1.86839 -0.00011 0.00000 -0.00035 -0.00026 1.86813 A4 2.04405 0.00009 0.00000 -0.01390 -0.01271 2.03134 A5 1.54277 0.00031 0.00000 0.00318 0.00298 1.54575 A6 1.77673 0.00026 0.00000 0.00964 0.01101 1.78774 A7 2.22336 -0.00022 0.00000 -0.00295 -0.00244 2.22092 A8 1.89289 -0.00007 0.00000 0.01087 0.00865 1.90154 A9 1.86962 -0.00012 0.00000 -0.00139 -0.00131 1.86831 A10 2.04360 0.00008 0.00000 -0.01349 -0.01230 2.03130 A11 1.54438 0.00030 0.00000 0.00189 0.00168 1.54606 A12 1.77705 0.00023 0.00000 0.00909 0.01047 1.78752 A13 1.92925 0.00119 0.00000 0.00283 0.00267 1.93192 A14 1.92825 -0.00163 0.00000 -0.01552 -0.01387 1.91438 A15 1.92826 -0.00164 0.00000 -0.01559 -0.01393 1.91432 A16 1.91419 -0.00013 0.00000 -0.00128 0.00032 1.91451 A17 1.91386 -0.00012 0.00000 -0.00089 0.00072 1.91458 A18 1.84842 0.00236 0.00000 0.03149 0.02480 1.87321 A19 1.81943 -0.00055 0.00000 0.03730 0.02898 1.84841 A20 1.81921 -0.00056 0.00000 0.03759 0.02922 1.84843 A21 2.06943 0.00000 0.00000 -0.00052 -0.00031 2.06912 A22 2.09014 0.00001 0.00000 0.00010 -0.00003 2.09010 A23 2.09669 -0.00001 0.00000 -0.00004 -0.00013 2.09656 A24 2.06913 0.00001 0.00000 -0.00026 -0.00006 2.06907 A25 2.09021 0.00000 0.00000 0.00002 -0.00011 2.09010 A26 2.09681 -0.00002 0.00000 -0.00011 -0.00021 2.09660 A27 1.69484 0.00019 0.00000 0.00388 0.00416 1.69899 A28 1.64661 -0.00013 0.00000 -0.00301 -0.00343 1.64318 A29 1.73730 -0.00006 0.00000 -0.00136 -0.00127 1.73603 A30 2.10707 -0.00025 0.00000 -0.00118 -0.00128 2.10580 A31 2.07552 0.00012 0.00000 0.00232 0.00208 2.07760 A32 2.02417 0.00012 0.00000 -0.00105 -0.00069 2.02348 A33 1.96849 0.00026 0.00000 0.00116 0.00106 1.96954 A34 1.92234 -0.00004 0.00000 0.00054 0.00057 1.92291 A35 1.88663 -0.00015 0.00000 -0.00116 -0.00113 1.88550 A36 1.93705 -0.00010 0.00000 -0.00052 -0.00044 1.93661 A37 1.90586 -0.00008 0.00000 -0.00031 -0.00034 1.90552 A38 1.83812 0.00009 0.00000 0.00019 0.00018 1.83830 A39 1.96850 0.00025 0.00000 0.00113 0.00103 1.96953 A40 1.93711 -0.00009 0.00000 -0.00057 -0.00048 1.93663 A41 1.90577 -0.00007 0.00000 -0.00022 -0.00024 1.90553 A42 1.92233 -0.00004 0.00000 0.00047 0.00050 1.92283 A43 1.88677 -0.00014 0.00000 -0.00119 -0.00116 1.88561 A44 1.83797 0.00008 0.00000 0.00028 0.00027 1.83824 A45 1.69381 0.00019 0.00000 0.00470 0.00498 1.69878 A46 1.64567 -0.00013 0.00000 -0.00245 -0.00287 1.64280 A47 1.73721 -0.00005 0.00000 -0.00115 -0.00106 1.73614 A48 2.10758 -0.00026 0.00000 -0.00149 -0.00159 2.10599 A49 2.07570 0.00012 0.00000 0.00218 0.00193 2.07763 A50 2.02436 0.00012 0.00000 -0.00125 -0.00089 2.02347 D1 0.00235 -0.00002 0.00000 -0.00205 -0.00206 0.00029 D2 2.60700 -0.00040 0.00000 -0.01659 -0.01732 2.58968 D3 -1.77046 -0.00022 0.00000 -0.00203 -0.00207 -1.77253 D4 -2.60584 0.00040 0.00000 0.01569 0.01641 -2.58943 D5 -0.00119 0.00002 0.00000 0.00116 0.00115 -0.00004 D6 1.90454 0.00020 0.00000 0.01571 0.01640 1.92094 D7 1.77237 0.00020 0.00000 0.00021 0.00024 1.77261 D8 -1.90616 -0.00018 0.00000 -0.01433 -0.01503 -1.92119 D9 -0.00044 0.00000 0.00000 0.00023 0.00023 -0.00021 D10 0.30912 -0.00135 0.00000 -0.12609 -0.12702 0.18210 D11 -2.36171 -0.00088 0.00000 -0.11299 -0.11323 -2.47493 D12 2.27581 -0.00139 0.00000 -0.11831 -0.11916 2.15665 D13 0.99815 -0.00005 0.00000 -0.00138 -0.00177 0.99638 D14 -1.12653 0.00020 0.00000 -0.00017 -0.00040 -1.12693 D15 3.10995 0.00011 0.00000 0.00188 0.00134 3.11128 D16 -3.03586 -0.00020 0.00000 -0.00420 -0.00411 -3.03997 D17 1.12265 0.00006 0.00000 -0.00299 -0.00275 1.11990 D18 -0.92406 -0.00003 0.00000 -0.00095 -0.00100 -0.92507 D19 -0.98712 -0.00002 0.00000 -0.01700 -0.01559 -1.00272 D20 -3.11180 0.00024 0.00000 -0.01578 -0.01423 -3.12603 D21 1.12468 0.00015 0.00000 -0.01374 -0.01249 1.11218 D22 -0.30729 0.00132 0.00000 0.12435 0.12526 -0.18202 D23 2.36026 0.00088 0.00000 0.11421 0.11442 2.47467 D24 -2.27535 0.00137 0.00000 0.11783 0.11867 -2.15667 D25 -0.99740 0.00005 0.00000 0.00098 0.00136 -0.99604 D26 1.12711 -0.00020 0.00000 -0.00016 0.00008 1.12719 D27 -3.10932 -0.00011 0.00000 -0.00216 -0.00162 -3.11095 D28 3.03669 0.00019 0.00000 0.00372 0.00362 3.04031 D29 -1.12199 -0.00006 0.00000 0.00258 0.00234 -1.11965 D30 0.92477 0.00003 0.00000 0.00058 0.00063 0.92540 D31 0.98803 0.00003 0.00000 0.01641 0.01501 1.00305 D32 3.11254 -0.00022 0.00000 0.01527 0.01373 3.12627 D33 -1.12389 -0.00014 0.00000 0.01327 0.01203 -1.11186 D34 -1.59086 0.00004 0.00000 -0.19569 -0.19466 -1.78552 D35 2.56144 -0.00030 0.00000 -0.18820 -0.18920 2.37225 D36 0.49756 -0.00141 0.00000 -0.20409 -0.20438 0.29318 D37 1.59017 -0.00001 0.00000 0.19639 0.19536 1.78553 D38 -2.56235 0.00033 0.00000 0.18912 0.19012 -2.37223 D39 -0.49825 0.00143 0.00000 0.20475 0.20504 -0.29320 D40 0.00054 -0.00001 0.00000 -0.00056 -0.00056 -0.00003 D41 2.89483 -0.00002 0.00000 -0.00215 -0.00227 2.89255 D42 -2.89426 0.00001 0.00000 0.00148 0.00160 -2.89266 D43 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00008 D44 -1.15411 -0.00001 0.00000 0.00161 0.00198 -1.15213 D45 0.57867 -0.00010 0.00000 0.00130 0.00132 0.58000 D46 -2.98692 -0.00009 0.00000 -0.00049 -0.00034 -2.98726 D47 1.73974 -0.00002 0.00000 -0.00042 -0.00018 1.73956 D48 -2.81066 -0.00011 0.00000 -0.00073 -0.00084 -2.81150 D49 -0.09307 -0.00011 0.00000 -0.00252 -0.00249 -0.09557 D50 1.15426 0.00002 0.00000 -0.00158 -0.00195 1.15231 D51 -0.58017 0.00010 0.00000 -0.00017 -0.00019 -0.58035 D52 2.98776 0.00009 0.00000 -0.00018 -0.00033 2.98742 D53 -1.73907 0.00003 0.00000 -0.00001 -0.00024 -1.73931 D54 2.80969 0.00011 0.00000 0.00141 0.00152 2.81121 D55 0.09443 0.00010 0.00000 0.00139 0.00137 0.09580 D56 -1.21148 -0.00013 0.00000 -0.00198 -0.00211 -1.21359 D57 0.96316 -0.00009 0.00000 -0.00141 -0.00147 0.96169 D58 2.96283 -0.00010 0.00000 -0.00153 -0.00158 2.96125 D59 0.54996 -0.00003 0.00000 0.00050 0.00043 0.55039 D60 2.72460 0.00000 0.00000 0.00108 0.00107 2.72567 D61 -1.55891 0.00000 0.00000 0.00095 0.00095 -1.55796 D62 -3.00604 -0.00001 0.00000 0.00130 0.00122 -3.00482 D63 -0.83140 0.00002 0.00000 0.00188 0.00186 -0.82954 D64 1.16827 0.00002 0.00000 0.00175 0.00175 1.17002 D65 -0.00136 0.00000 0.00000 0.00060 0.00060 -0.00076 D66 2.16526 0.00006 0.00000 0.00163 0.00166 2.16692 D67 -2.09936 0.00007 0.00000 0.00152 0.00157 -2.09779 D68 -2.16793 -0.00006 0.00000 -0.00057 -0.00061 -2.16853 D69 -0.00131 0.00000 0.00000 0.00045 0.00045 -0.00085 D70 2.01726 0.00001 0.00000 0.00035 0.00036 2.01762 D71 2.09650 -0.00007 0.00000 -0.00033 -0.00037 2.09613 D72 -2.02006 -0.00001 0.00000 0.00070 0.00069 -2.01937 D73 -0.00150 0.00000 0.00000 0.00060 0.00060 -0.00090 D74 1.21220 0.00012 0.00000 0.00202 0.00214 1.21435 D75 -0.54753 0.00003 0.00000 -0.00172 -0.00164 -0.54918 D76 3.00621 0.00002 0.00000 -0.00078 -0.00070 3.00551 D77 -0.96252 0.00009 0.00000 0.00157 0.00163 -0.96089 D78 -2.72226 0.00000 0.00000 -0.00216 -0.00215 -2.72442 D79 0.83148 -0.00001 0.00000 -0.00122 -0.00121 0.83027 D80 -2.96210 0.00009 0.00000 0.00165 0.00169 -2.96041 D81 1.56135 0.00000 0.00000 -0.00209 -0.00210 1.55925 D82 -1.16810 -0.00001 0.00000 -0.00115 -0.00115 -1.16925 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.360916 0.001800 NO RMS Displacement 0.055204 0.001200 NO Predicted change in Energy=-1.108753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716950 -0.691737 -0.871882 2 6 0 -0.716958 0.691857 -0.871615 3 1 0 -0.388604 -1.346247 -1.667599 4 1 0 -0.388812 1.346558 -1.667271 5 6 0 -2.580835 -0.000166 0.174490 6 1 0 -3.468362 -0.000110 -0.482075 7 1 0 -2.878698 -0.000312 1.226964 8 8 0 -1.784247 1.144393 -0.097480 9 8 0 -1.784204 -1.144563 -0.097873 10 6 0 0.787112 -0.706280 1.529849 11 6 0 0.786707 0.705539 1.530171 12 6 0 1.108737 1.366721 0.359239 13 6 0 2.115797 0.779166 -0.607416 14 6 0 2.115804 -0.778296 -0.608190 15 6 0 1.109479 -1.366802 0.358645 16 1 0 0.320433 -1.246095 2.349945 17 1 0 0.319648 1.244707 2.350476 18 1 0 0.971371 2.445628 0.306540 19 1 0 1.944505 1.172532 -1.618421 20 1 0 1.943653 -1.170682 -1.619438 21 1 0 0.972575 -2.445744 0.305435 22 1 0 3.113416 -1.139384 -0.322557 23 1 0 3.113152 1.139969 -0.320525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383594 0.000000 3 H 1.081370 2.212526 0.000000 4 H 2.212457 1.081379 2.692805 0.000000 5 C 2.246605 2.246613 3.164033 3.163971 0.000000 6 H 2.863663 2.863701 3.564051 3.563963 1.103984 7 H 3.091339 3.091319 4.048531 4.048479 1.093811 8 O 2.260574 1.393980 3.258278 2.110060 1.420752 9 O 1.393976 2.260559 2.110075 3.258191 1.420721 10 C 2.833853 3.159754 3.466344 3.977250 3.698468 11 C 3.159624 2.833686 3.977049 3.466466 3.698139 12 C 3.014306 2.302956 3.702742 2.519881 3.938966 13 C 3.202804 2.846388 3.451578 2.778181 4.824633 14 C 2.846317 3.202387 2.777945 3.451052 4.824572 15 C 2.303422 3.014547 2.519988 3.702909 3.939547 16 H 3.429817 3.900037 4.080861 4.833519 3.834358 17 H 3.899736 3.429588 4.833176 4.081003 3.833722 18 H 3.752622 2.704482 4.486098 2.637041 4.314802 19 H 3.334092 2.805736 3.433667 2.340308 5.006841 20 H 2.804824 3.332738 2.339351 3.432081 5.005924 21 H 2.705016 3.752934 2.637152 4.486257 4.315638 22 H 3.895363 4.280966 3.757137 4.500418 5.828325 23 H 4.281217 3.895414 4.500908 3.757679 5.828073 6 7 8 9 10 6 H 0.000000 7 H 1.807904 0.000000 8 O 2.072208 2.064540 0.000000 9 O 2.072142 2.064563 2.288956 0.000000 10 C 4.759787 3.745437 3.561612 3.074611 0.000000 11 C 4.759484 3.745044 3.074354 3.561318 1.411819 12 C 4.850347 4.303645 2.937239 3.858056 2.402312 13 C 5.639664 5.377500 3.950160 4.378398 2.922302 14 C 5.639538 5.377555 4.378122 3.950270 2.518296 15 C 4.850906 4.304281 3.858472 2.937890 1.382725 16 H 4.891603 3.612132 4.016716 3.229801 1.087083 17 H 4.891006 3.611339 3.229385 4.016119 2.167557 18 H 5.129794 4.653261 3.074066 4.543811 3.385995 19 H 5.653804 5.721457 4.027114 4.645887 3.844620 20 H 5.652763 5.720737 4.644692 4.026507 3.386925 21 H 5.130616 4.654209 4.544392 3.074990 2.135257 22 H 6.681556 6.293165 5.408641 4.902773 3.005109 23 H 6.681482 6.292633 4.902477 5.408581 3.498997 11 12 13 14 15 11 C 0.000000 12 C 1.382732 0.000000 13 C 2.518170 1.514534 0.000000 14 C 2.922473 2.559531 1.557462 0.000000 15 C 2.402343 2.733524 2.559517 1.514529 0.000000 16 H 2.167560 3.378039 4.008865 3.491813 2.145330 17 H 1.087082 2.145362 3.491705 4.009042 3.378048 18 H 2.135249 1.088893 2.218586 3.541207 3.815287 19 H 3.387066 2.155773 1.098276 2.203552 3.324798 20 H 3.844316 3.324254 2.203572 1.098283 2.155718 21 H 3.386017 3.815275 3.541228 2.218573 1.088894 22 H 3.499988 3.280876 2.181106 1.098727 2.128736 23 H 3.004355 2.128656 1.098728 2.181099 3.280225 16 17 18 19 20 16 H 0.000000 17 H 2.490802 0.000000 18 H 4.269432 2.458583 0.000000 19 H 4.922937 4.289233 2.504644 0.000000 20 H 4.289118 4.922572 4.210989 2.343215 0.000000 21 H 2.458550 4.269419 4.891373 4.211626 2.504777 22 H 3.867094 4.542482 4.223320 2.896649 1.746776 23 H 4.541365 3.866378 2.585572 1.746806 2.897242 21 22 23 21 H 0.000000 22 H 2.585372 0.000000 23 H 4.222704 2.279354 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 0.756661 0.691864 -0.889359 2 6 0 0.756602 -0.691730 -0.889350 3 1 0 0.451908 1.346536 -1.694275 4 1 0 0.451991 -1.346269 -1.694442 5 6 0 2.588909 0.000009 0.211295 6 1 0 3.495377 0.000032 -0.418861 7 1 0 2.855662 -0.000053 1.272080 8 8 0 1.800622 -1.144461 -0.084219 9 8 0 1.800688 1.144495 -0.084186 10 6 0 -0.817445 0.706035 1.467061 11 6 0 -0.817110 -0.705783 1.467132 12 6 0 -1.104561 -1.366734 0.287104 13 6 0 -2.082706 -0.778951 -0.708665 14 6 0 -2.082624 0.778511 -0.709149 15 6 0 -1.105169 1.366790 0.286998 16 1 0 -0.375085 1.245677 2.300639 17 1 0 -0.374423 -1.245126 2.300729 18 1 0 -0.965750 -2.445638 0.238272 19 1 0 -1.881746 -1.172139 -1.714264 20 1 0 -1.880763 1.171075 -1.714819 21 1 0 -0.966712 2.445735 0.238042 22 1 0 -3.088196 1.139594 -0.452939 23 1 0 -3.088089 -1.139759 -0.451323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9521451 0.9973251 0.9260081 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 648.8384243930 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 -0.000276 -0.001340 0.000112 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490577263 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.000888947 0.000323738 0.000330470 2 6 -0.000865967 -0.000322808 0.000318646 3 1 0.000070310 -0.000008502 0.000053344 4 1 0.000076338 0.000009181 0.000056485 5 6 0.000267352 0.000015405 -0.001211656 6 1 -0.000594263 0.000003686 0.000268121 7 1 0.000220748 -0.000003882 -0.000127881 8 8 0.000917052 -0.000143562 0.000150328 9 8 0.000948796 0.000125494 0.000151508 10 6 -0.000055715 0.000085359 -0.000114539 11 6 -0.000063143 -0.000088230 -0.000107244 12 6 -0.000031786 -0.000085273 0.000105022 13 6 0.000034321 0.000069307 -0.000004458 14 6 0.000032601 -0.000070568 -0.000003866 15 6 -0.000041861 0.000090097 0.000103110 16 1 0.000012109 0.000005634 0.000012395 17 1 0.000012041 -0.000005664 0.000011948 18 1 -0.000031186 0.000007398 0.000044477 19 1 -0.000004247 0.000019021 -0.000018211 20 1 -0.000000889 -0.000018862 -0.000018574 21 1 -0.000030332 -0.000007196 0.000046316 22 1 0.000008288 -0.000006192 -0.000021061 23 1 0.000008380 0.000006418 -0.000024680 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211656 RMS 0.000293357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000911363 RMS 0.000148107 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 --- -0.03891 0.00021 0.00190 0.00411 0.00434 Eigenvalues --- 0.01344 0.01442 0.01497 0.01600 0.02303 Eigenvalues --- 0.02369 0.02528 0.02833 0.03217 0.03482 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05188 Eigenvalues --- 0.05189 0.05473 0.07199 0.07204 0.07503 Eigenvalues --- 0.07548 0.07941 0.08524 0.09195 0.09437 Eigenvalues --- 0.09533 0.10113 0.10658 0.10959 0.11803 Eigenvalues --- 0.11867 0.12629 0.14564 0.18601 0.18981 Eigenvalues --- 0.23126 0.25514 0.25782 0.25890 0.28657 Eigenvalues --- 0.29155 0.29884 0.30411 0.31510 0.31910 Eigenvalues --- 0.31964 0.32745 0.33964 0.35269 0.35271 Eigenvalues --- 0.35972 0.36064 0.37266 0.38792 0.39083 Eigenvalues --- 0.41528 0.41591 0.43839 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 -0.56197 -0.56177 -0.17451 0.17442 0.15635 D23 R1 D51 D45 D59 1 -0.15632 0.12390 -0.11767 0.11765 0.11195 RFO step: Lambda0=5.400706125D-07 Lambda=-1.91168601D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161082 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61461 -0.00030 0.00000 -0.00040 -0.00040 2.61421 R2 2.04349 -0.00001 0.00000 0.00005 0.00005 2.04354 R3 2.63423 -0.00091 0.00000 -0.00256 -0.00256 2.63167 R4 4.35284 -0.00004 0.00000 -0.00461 -0.00461 4.34823 R5 2.04351 -0.00001 0.00000 -0.00001 -0.00001 2.04350 R6 2.63424 -0.00090 0.00000 -0.00285 -0.00285 2.63139 R7 4.35196 -0.00004 0.00000 -0.00175 -0.00175 4.35020 R8 2.08623 0.00032 0.00000 0.00094 0.00094 2.08717 R9 2.06700 -0.00018 0.00000 -0.00043 -0.00043 2.06657 R10 2.68483 -0.00015 0.00000 -0.00028 -0.00028 2.68455 R11 2.68477 -0.00014 0.00000 -0.00031 -0.00031 2.68446 R12 2.66795 -0.00015 0.00000 -0.00072 -0.00072 2.66723 R13 2.61297 -0.00010 0.00000 0.00016 0.00016 2.61314 R14 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R15 2.61299 -0.00010 0.00000 0.00004 0.00004 2.61302 R16 2.05429 0.00000 0.00000 0.00002 0.00002 2.05431 R17 2.86205 0.00002 0.00000 0.00016 0.00016 2.86222 R18 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 R19 2.94318 0.00002 0.00000 0.00035 0.00035 2.94353 R20 2.07544 0.00002 0.00000 0.00011 0.00011 2.07555 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86204 0.00002 0.00000 0.00026 0.00026 2.86230 R23 2.07545 0.00002 0.00000 0.00008 0.00008 2.07553 R24 2.07629 0.00000 0.00000 -0.00002 -0.00002 2.07628 R25 2.05771 0.00001 0.00000 0.00006 0.00006 2.05777 A1 2.22107 0.00001 0.00000 -0.00048 -0.00048 2.22059 A2 1.90153 0.00014 0.00000 0.00028 0.00028 1.90180 A3 1.86813 0.00001 0.00000 0.00044 0.00044 1.86857 A4 2.03134 -0.00005 0.00000 0.00069 0.00069 2.03203 A5 1.54575 0.00000 0.00000 -0.00001 0.00000 1.54574 A6 1.78774 -0.00024 0.00000 -0.00147 -0.00147 1.78627 A7 2.22092 0.00001 0.00000 0.00006 0.00006 2.22098 A8 1.90154 0.00013 0.00000 0.00040 0.00040 1.90194 A9 1.86831 0.00001 0.00000 -0.00025 -0.00025 1.86806 A10 2.03130 -0.00004 0.00000 0.00094 0.00094 2.03223 A11 1.54606 0.00000 0.00000 -0.00105 -0.00105 1.54501 A12 1.78752 -0.00024 0.00000 -0.00131 -0.00131 1.78621 A13 1.93192 -0.00020 0.00000 -0.00227 -0.00227 1.92965 A14 1.91438 0.00036 0.00000 0.00366 0.00366 1.91804 A15 1.91432 0.00036 0.00000 0.00371 0.00371 1.91803 A16 1.91451 -0.00027 0.00000 -0.00255 -0.00255 1.91196 A17 1.91458 -0.00027 0.00000 -0.00248 -0.00248 1.91209 A18 1.87321 0.00001 0.00000 0.00000 0.00000 1.87321 A19 1.84841 -0.00020 0.00000 -0.00075 -0.00075 1.84766 A20 1.84843 -0.00020 0.00000 -0.00072 -0.00072 1.84771 A21 2.06912 0.00001 0.00000 -0.00028 -0.00028 2.06884 A22 2.09010 -0.00001 0.00000 0.00021 0.00021 2.09032 A23 2.09656 0.00001 0.00000 0.00025 0.00025 2.09681 A24 2.06907 0.00000 0.00000 -0.00009 -0.00009 2.06898 A25 2.09010 -0.00001 0.00000 0.00019 0.00019 2.09028 A26 2.09660 0.00001 0.00000 0.00014 0.00014 2.09674 A27 1.69899 -0.00006 0.00000 -0.00016 -0.00016 1.69883 A28 1.64318 0.00004 0.00000 0.00029 0.00029 1.64347 A29 1.73603 0.00001 0.00000 -0.00006 -0.00006 1.73596 A30 2.10580 0.00005 0.00000 0.00028 0.00028 2.10608 A31 2.07760 -0.00002 0.00000 -0.00051 -0.00051 2.07710 A32 2.02348 -0.00002 0.00000 0.00022 0.00022 2.02370 A33 1.96954 -0.00005 0.00000 -0.00039 -0.00039 1.96915 A34 1.92291 0.00001 0.00000 -0.00012 -0.00012 1.92279 A35 1.88550 0.00003 0.00000 0.00050 0.00050 1.88599 A36 1.93661 0.00002 0.00000 0.00013 0.00013 1.93674 A37 1.90552 0.00001 0.00000 0.00002 0.00002 1.90554 A38 1.83830 -0.00002 0.00000 -0.00010 -0.00010 1.83820 A39 1.96953 -0.00005 0.00000 -0.00037 -0.00037 1.96916 A40 1.93663 0.00002 0.00000 0.00007 0.00007 1.93671 A41 1.90553 0.00001 0.00000 0.00004 0.00004 1.90557 A42 1.92283 0.00001 0.00000 0.00000 0.00000 1.92283 A43 1.88561 0.00003 0.00000 0.00026 0.00026 1.88587 A44 1.83824 -0.00002 0.00000 0.00003 0.00003 1.83828 A45 1.69878 -0.00006 0.00000 0.00053 0.00053 1.69931 A46 1.64280 0.00004 0.00000 0.00115 0.00115 1.64396 A47 1.73614 0.00001 0.00000 -0.00017 -0.00017 1.73598 A48 2.10599 0.00005 0.00000 -0.00021 -0.00021 2.10578 A49 2.07763 -0.00002 0.00000 -0.00059 -0.00059 2.07704 A50 2.02347 -0.00002 0.00000 0.00018 0.00018 2.02364 D1 0.00029 0.00000 0.00000 -0.00117 -0.00117 -0.00088 D2 2.58968 0.00019 0.00000 0.00186 0.00186 2.59154 D3 -1.77253 -0.00002 0.00000 0.00042 0.00042 -1.77211 D4 -2.58943 -0.00019 0.00000 -0.00239 -0.00239 -2.59182 D5 -0.00004 0.00000 0.00000 0.00064 0.00064 0.00060 D6 1.92094 -0.00021 0.00000 -0.00080 -0.00080 1.92014 D7 1.77261 0.00001 0.00000 -0.00104 -0.00104 1.77157 D8 -1.92119 0.00020 0.00000 0.00200 0.00200 -1.91920 D9 -0.00021 0.00000 0.00000 0.00056 0.00056 0.00035 D10 0.18210 0.00020 0.00000 0.00086 0.00086 0.18295 D11 -2.47493 0.00002 0.00000 0.00019 0.00019 -2.47475 D12 2.15665 0.00015 0.00000 0.00077 0.00077 2.15741 D13 0.99638 0.00002 0.00000 -0.00038 -0.00038 0.99600 D14 -1.12693 -0.00003 0.00000 -0.00048 -0.00048 -1.12741 D15 3.11128 -0.00002 0.00000 -0.00089 -0.00089 3.11039 D16 -3.03997 0.00003 0.00000 -0.00080 -0.00080 -3.04077 D17 1.11990 -0.00002 0.00000 -0.00090 -0.00090 1.11900 D18 -0.92507 -0.00001 0.00000 -0.00131 -0.00131 -0.92638 D19 -1.00272 -0.00003 0.00000 -0.00021 -0.00021 -1.00293 D20 -3.12603 -0.00009 0.00000 -0.00031 -0.00031 -3.12634 D21 1.11218 -0.00007 0.00000 -0.00072 -0.00072 1.11146 D22 -0.18202 -0.00019 0.00000 -0.00187 -0.00187 -0.18389 D23 2.47467 -0.00001 0.00000 0.00051 0.00051 2.47518 D24 -2.15667 -0.00015 0.00000 -0.00113 -0.00113 -2.15780 D25 -0.99604 -0.00002 0.00000 -0.00056 -0.00056 -0.99660 D26 1.12719 0.00004 0.00000 -0.00025 -0.00025 1.12694 D27 -3.11095 0.00002 0.00000 0.00003 0.00003 -3.11091 D28 3.04031 -0.00003 0.00000 -0.00017 -0.00017 3.04014 D29 -1.11965 0.00002 0.00000 0.00014 0.00014 -1.11951 D30 0.92540 0.00001 0.00000 0.00042 0.00042 0.92582 D31 1.00305 0.00003 0.00000 -0.00078 -0.00078 1.00226 D32 3.12627 0.00009 0.00000 -0.00047 -0.00047 3.12580 D33 -1.11186 0.00007 0.00000 -0.00019 -0.00019 -1.11205 D34 -1.78552 -0.00034 0.00000 -0.00410 -0.00411 -1.78963 D35 2.37225 -0.00016 0.00000 -0.00200 -0.00200 2.37025 D36 0.29318 0.00031 0.00000 0.00239 0.00239 0.29556 D37 1.78553 0.00033 0.00000 0.00445 0.00446 1.78999 D38 -2.37223 0.00015 0.00000 0.00243 0.00242 -2.36981 D39 -0.29320 -0.00031 0.00000 -0.00200 -0.00201 -0.29521 D40 -0.00003 0.00000 0.00000 -0.00014 -0.00014 -0.00016 D41 2.89255 0.00001 0.00000 0.00093 0.00093 2.89348 D42 -2.89266 -0.00001 0.00000 -0.00099 -0.00099 -2.89365 D43 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D44 -1.15213 -0.00003 0.00000 0.00002 0.00002 -1.15211 D45 0.58000 0.00000 0.00000 0.00167 0.00167 0.58166 D46 -2.98726 0.00001 0.00000 0.00006 0.00006 -2.98720 D47 1.73956 -0.00002 0.00000 0.00087 0.00087 1.74043 D48 -2.81150 0.00001 0.00000 0.00252 0.00252 -2.80898 D49 -0.09557 0.00002 0.00000 0.00091 0.00091 -0.09466 D50 1.15231 0.00002 0.00000 -0.00030 -0.00030 1.15201 D51 -0.58035 0.00000 0.00000 -0.00061 -0.00061 -0.58096 D52 2.98742 -0.00001 0.00000 -0.00062 -0.00062 2.98680 D53 -1.73931 0.00002 0.00000 -0.00138 -0.00138 -1.74069 D54 2.81121 -0.00001 0.00000 -0.00168 -0.00168 2.80953 D55 0.09580 -0.00002 0.00000 -0.00170 -0.00170 0.09410 D56 -1.21359 0.00002 0.00000 -0.00038 -0.00038 -1.21397 D57 0.96169 0.00002 0.00000 -0.00059 -0.00059 0.96110 D58 2.96125 0.00002 0.00000 -0.00050 -0.00050 2.96075 D59 0.55039 -0.00002 0.00000 -0.00034 -0.00034 0.55004 D60 2.72567 -0.00002 0.00000 -0.00055 -0.00055 2.72512 D61 -1.55796 -0.00002 0.00000 -0.00046 -0.00046 -1.55842 D62 -3.00482 0.00000 0.00000 -0.00050 -0.00050 -3.00532 D63 -0.82954 -0.00001 0.00000 -0.00070 -0.00070 -0.83024 D64 1.17002 -0.00001 0.00000 -0.00061 -0.00061 1.16941 D65 -0.00076 0.00000 0.00000 0.00167 0.00167 0.00091 D66 2.16692 -0.00001 0.00000 0.00145 0.00145 2.16837 D67 -2.09779 -0.00001 0.00000 0.00155 0.00155 -2.09624 D68 -2.16853 0.00001 0.00000 0.00202 0.00202 -2.16652 D69 -0.00085 0.00000 0.00000 0.00179 0.00179 0.00094 D70 2.01762 0.00000 0.00000 0.00190 0.00190 2.01952 D71 2.09613 0.00001 0.00000 0.00205 0.00205 2.09819 D72 -2.01937 0.00000 0.00000 0.00183 0.00183 -2.01754 D73 -0.00090 0.00000 0.00000 0.00194 0.00194 0.00104 D74 1.21435 -0.00002 0.00000 -0.00110 -0.00110 1.21325 D75 -0.54918 0.00001 0.00000 -0.00240 -0.00240 -0.55158 D76 3.00551 0.00000 0.00000 -0.00066 -0.00066 3.00485 D77 -0.96089 -0.00002 0.00000 -0.00092 -0.00092 -0.96181 D78 -2.72442 0.00002 0.00000 -0.00222 -0.00222 -2.72664 D79 0.83027 0.00001 0.00000 -0.00049 -0.00049 0.82979 D80 -2.96041 -0.00002 0.00000 -0.00110 -0.00110 -2.96151 D81 1.55925 0.00002 0.00000 -0.00240 -0.00240 1.55685 D82 -1.16925 0.00001 0.00000 -0.00067 -0.00067 -1.16991 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011210 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-9.288473D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716473 -0.691448 -0.872264 2 6 0 -0.716997 0.691934 -0.871808 3 1 0 -0.387411 -1.345328 -1.668242 4 1 0 -0.387835 1.346913 -1.666807 5 6 0 -2.578784 -0.000614 0.173492 6 1 0 -3.470566 -0.000356 -0.478121 7 1 0 -2.872766 -0.001153 1.226818 8 8 0 -1.782047 1.144003 -0.097029 9 8 0 -1.781807 -1.144701 -0.098303 10 6 0 0.785147 -0.705977 1.529231 11 6 0 0.785327 0.705459 1.529661 12 6 0 1.107837 1.366493 0.358754 13 6 0 2.115379 0.779161 -0.607667 14 6 0 2.115610 -0.778489 -0.607741 15 6 0 1.107335 -1.366245 0.357732 16 1 0 0.318981 -1.245867 2.349579 17 1 0 0.319279 1.244939 2.350350 18 1 0 0.970210 2.445413 0.306342 19 1 0 1.943863 1.172203 -1.618825 20 1 0 1.945159 -1.171446 -1.619101 21 1 0 0.969793 -2.445149 0.304727 22 1 0 3.112755 -1.139346 -0.320223 23 1 0 3.112734 1.140253 -0.321144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383383 0.000000 3 H 1.081397 2.212096 0.000000 4 H 2.212287 1.081373 2.692241 0.000000 5 C 2.244785 2.244666 3.162650 3.162718 0.000000 6 H 2.866703 2.866426 3.568078 3.568100 1.104480 7 H 3.087434 3.087384 4.045388 4.045396 1.093582 8 O 2.259495 1.392472 3.257374 2.109313 1.420605 9 O 1.392620 2.259504 2.109336 3.257530 1.420556 10 C 2.832359 3.158415 3.465183 3.975538 3.694807 11 C 3.158480 2.832704 3.975880 3.464849 3.695264 12 C 3.013077 2.302027 3.701142 2.517998 3.936302 13 C 3.201888 2.846003 3.449960 2.776724 4.822180 14 C 2.845742 3.202427 2.776884 3.450535 4.822111 15 C 2.300982 3.012650 2.517791 3.700745 3.935272 16 H 3.429259 3.899443 4.080657 4.832540 3.831846 17 H 3.899695 3.429575 4.833008 4.080191 3.832607 18 H 3.751521 2.703588 4.484621 2.635204 4.312314 19 H 3.332857 2.805150 3.431507 2.338726 5.004221 20 H 2.805788 3.334323 2.339558 3.433259 5.005027 21 H 2.702642 3.751105 2.635188 4.484399 4.311076 22 H 3.894657 4.280752 3.756427 4.499878 5.825297 23 H 4.280384 3.895005 4.499311 3.755995 5.825772 6 7 8 9 10 6 H 0.000000 7 H 1.806706 0.000000 8 O 2.075063 2.062431 0.000000 9 O 2.075017 2.062484 2.288704 0.000000 10 C 4.757989 3.737453 3.557756 3.070928 0.000000 11 C 4.758360 3.738002 3.070805 3.558587 1.411437 12 C 4.850815 4.297579 2.934053 3.855521 2.401933 13 C 5.641561 5.371761 3.947630 4.375929 2.922582 14 C 5.641601 5.371569 4.375903 3.947594 2.518341 15 C 4.849895 4.296509 3.854436 2.933290 1.382812 16 H 4.889565 3.605156 4.013935 3.227332 1.087088 17 H 4.890188 3.606136 3.227293 4.015077 2.167335 18 H 5.130074 4.647733 3.071041 4.541613 3.385405 19 H 5.656159 5.716149 4.024805 4.643345 3.844534 20 H 5.657151 5.716750 4.644359 4.025396 3.387372 21 H 5.129002 4.646356 4.540489 3.070001 2.135000 22 H 6.682990 6.286118 5.405791 4.899594 3.004339 23 H 6.683223 6.286907 4.899910 5.406220 3.500017 11 12 13 14 15 11 C 0.000000 12 C 1.382752 0.000000 13 C 2.518460 1.514619 0.000000 14 C 2.922369 2.559427 1.557650 0.000000 15 C 2.401888 2.732739 2.559476 1.514666 0.000000 16 H 2.167353 3.377884 4.009125 3.491713 2.145564 17 H 1.087092 2.145473 3.491818 4.008911 3.377846 18 H 2.134978 1.088924 2.218833 3.541332 3.814470 19 H 3.387184 2.155807 1.098335 2.203857 3.324196 20 H 3.844826 3.324779 2.203824 1.098325 2.155867 21 H 3.385384 3.814524 3.541328 2.218840 1.088926 22 H 3.498900 3.280234 2.181296 1.098718 2.129042 23 H 3.005220 2.129098 1.098727 2.181276 3.281011 16 17 18 19 20 16 H 0.000000 17 H 2.490806 0.000000 18 H 4.269012 2.458215 0.000000 19 H 4.922959 4.289395 2.505061 0.000000 20 H 4.289570 4.923306 4.211831 2.343650 0.000000 21 H 2.458303 4.269015 4.890562 4.211188 2.504950 22 H 3.865794 4.540956 4.222982 2.897574 1.746824 23 H 4.542179 3.866682 2.586037 1.746784 2.896874 21 22 23 21 H 0.000000 22 H 2.586112 0.000000 23 H 4.223627 2.279599 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 0.756237 0.691817 -0.889365 2 6 0 0.756417 -0.691566 -0.889801 3 1 0 0.450718 1.346297 -1.694184 4 1 0 0.450458 -1.345943 -1.694504 5 6 0 2.587046 -0.000175 0.209882 6 1 0 3.497479 -0.000240 -0.415409 7 1 0 2.850139 -0.000395 1.271344 8 8 0 1.798277 -1.144411 -0.084544 9 8 0 1.798620 1.144293 -0.084323 10 6 0 -0.814877 0.705174 1.467260 11 6 0 -0.815406 -0.706263 1.466757 12 6 0 -1.103738 -1.366454 0.286497 13 6 0 -2.082485 -0.778235 -0.708552 14 6 0 -2.082344 0.779415 -0.707610 15 6 0 -1.102556 1.366285 0.287284 16 1 0 -0.372740 1.244411 2.301225 17 1 0 -0.373654 -1.246394 2.300354 18 1 0 -0.964896 -2.445374 0.237419 19 1 0 -1.881605 -1.170665 -1.714526 20 1 0 -1.882333 1.172984 -1.713303 21 1 0 -0.963267 2.445188 0.239027 22 1 0 -3.087374 1.140341 -0.449101 23 1 0 -3.087869 -1.139257 -0.451516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528227 0.9986171 0.9271234 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 649.0791494990 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 -0.000212 -0.000180 0.000089 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490585917 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000071113 0.000031393 -0.000159908 2 6 0.000135320 -0.000036069 -0.000129334 3 1 0.000017879 0.000007989 -0.000004404 4 1 0.000010065 -0.000011823 -0.000013457 5 6 -0.000130032 0.000005267 0.000115657 6 1 0.000016984 0.000002388 -0.000028887 7 1 -0.000031277 -0.000003301 0.000027753 8 8 -0.000035208 -0.000045537 0.000092517 9 8 0.000013522 0.000046743 0.000097004 10 6 -0.000000104 -0.000022839 -0.000012081 11 6 0.000008295 0.000016805 0.000007418 12 6 -0.000017819 0.000018311 0.000003010 13 6 -0.000005733 0.000004953 -0.000009950 14 6 -0.000025196 -0.000009534 -0.000009790 15 6 0.000006217 -0.000007482 0.000023639 16 1 -0.000022353 0.000002991 -0.000013727 17 1 -0.000018257 -0.000002154 -0.000012190 18 1 0.000013991 0.000002872 0.000016046 19 1 -0.000002891 -0.000004582 0.000002108 20 1 -0.000003396 0.000004038 0.000000562 21 1 0.000005142 -0.000001028 0.000010728 22 1 -0.000001960 -0.000004948 -0.000001796 23 1 -0.000004300 0.000005547 -0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159908 RMS 0.000043560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151220 RMS 0.000025724 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 --- -0.03897 -0.00092 0.00193 0.00408 0.00500 Eigenvalues --- 0.01344 0.01459 0.01498 0.01622 0.02288 Eigenvalues --- 0.02369 0.02528 0.02888 0.03191 0.03483 Eigenvalues --- 0.03606 0.04080 0.04362 0.04642 0.05176 Eigenvalues --- 0.05189 0.05478 0.07055 0.07199 0.07499 Eigenvalues --- 0.07503 0.07951 0.08524 0.09114 0.09435 Eigenvalues --- 0.09624 0.10278 0.10657 0.10958 0.11809 Eigenvalues --- 0.11868 0.12629 0.14564 0.18600 0.18976 Eigenvalues --- 0.23121 0.25504 0.25801 0.25890 0.28659 Eigenvalues --- 0.29152 0.29884 0.30414 0.31510 0.31909 Eigenvalues --- 0.31957 0.32777 0.33998 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37925 0.38792 0.39283 Eigenvalues --- 0.41529 0.41577 0.43839 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56639 -0.56472 -0.17059 0.16997 0.15544 D23 R1 D45 D51 D7 1 -0.15517 0.12176 0.11648 -0.11645 0.11450 RFO step: Lambda0=4.196742502D-10 Lambda=-9.24864153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05887451 RMS(Int)= 0.00218137 Iteration 2 RMS(Cart)= 0.00260542 RMS(Int)= 0.00066226 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00066226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61421 -0.00007 0.00000 -0.00362 -0.00403 2.61019 R2 2.04354 0.00000 0.00000 0.00192 0.00192 2.04547 R3 2.63167 0.00012 0.00000 0.02262 0.02257 2.65424 R4 4.34823 -0.00003 0.00000 -0.11119 -0.11118 4.23704 R5 2.04350 0.00001 0.00000 -0.00213 -0.00213 2.04137 R6 2.63139 0.00015 0.00000 -0.00362 -0.00372 2.62767 R7 4.35020 -0.00002 0.00000 0.09744 0.09733 4.44753 R8 2.08717 0.00000 0.00000 0.00098 0.00098 2.08814 R9 2.06657 0.00003 0.00000 0.00138 0.00138 2.06795 R10 2.68455 0.00003 0.00000 0.00621 0.00639 2.69094 R11 2.68446 0.00004 0.00000 -0.00604 -0.00584 2.67862 R12 2.66723 0.00001 0.00000 0.00108 0.00170 2.66893 R13 2.61314 -0.00002 0.00000 0.00316 0.00346 2.61659 R14 2.05430 0.00000 0.00000 -0.00052 -0.00052 2.05378 R15 2.61302 -0.00001 0.00000 -0.00573 -0.00543 2.60759 R16 2.05431 0.00000 0.00000 0.00003 0.00003 2.05434 R17 2.86222 0.00000 0.00000 -0.00422 -0.00440 2.85781 R18 2.05777 0.00000 0.00000 0.00005 0.00005 2.05781 R19 2.94353 0.00003 0.00000 0.00176 0.00131 2.94484 R20 2.07555 0.00000 0.00000 0.00129 0.00129 2.07684 R21 2.07629 0.00000 0.00000 0.00039 0.00039 2.07668 R22 2.86230 -0.00001 0.00000 0.00328 0.00313 2.86544 R23 2.07553 0.00000 0.00000 -0.00170 -0.00170 2.07383 R24 2.07628 0.00000 0.00000 -0.00049 -0.00049 2.07578 R25 2.05777 0.00000 0.00000 0.00002 0.00002 2.05780 A1 2.22059 0.00000 0.00000 -0.01330 -0.01444 2.20615 A2 1.90180 -0.00002 0.00000 -0.00862 -0.00871 1.89309 A3 1.86857 0.00001 0.00000 0.02657 0.02539 1.89395 A4 2.03203 0.00003 0.00000 -0.00251 -0.00246 2.02957 A5 1.54574 0.00001 0.00000 0.04080 0.04143 1.58717 A6 1.78627 -0.00004 0.00000 -0.02719 -0.02643 1.75984 A7 2.22098 0.00000 0.00000 0.02143 0.02015 2.24113 A8 1.90194 -0.00003 0.00000 0.00221 0.00129 1.90323 A9 1.86806 0.00001 0.00000 -0.02465 -0.02574 1.84232 A10 2.03223 0.00003 0.00000 0.01630 0.01536 2.04759 A11 1.54501 0.00001 0.00000 -0.03806 -0.03708 1.50793 A12 1.78621 -0.00003 0.00000 -0.00864 -0.00786 1.77835 A13 1.92965 0.00000 0.00000 0.00077 0.00075 1.93040 A14 1.91804 0.00000 0.00000 0.00156 0.00158 1.91962 A15 1.91803 0.00001 0.00000 0.00214 0.00221 1.92024 A16 1.91196 0.00004 0.00000 -0.00476 -0.00464 1.90732 A17 1.91209 0.00004 0.00000 0.00852 0.00856 1.92065 A18 1.87321 -0.00010 0.00000 -0.00848 -0.00875 1.86447 A19 1.84766 0.00007 0.00000 -0.00067 -0.00147 1.84619 A20 1.84771 0.00008 0.00000 0.00432 0.00370 1.85141 A21 2.06884 0.00001 0.00000 -0.00752 -0.00813 2.06071 A22 2.09032 0.00000 0.00000 0.00187 0.00220 2.09251 A23 2.09681 -0.00001 0.00000 0.00434 0.00463 2.10143 A24 2.06898 0.00000 0.00000 0.00778 0.00718 2.07615 A25 2.09028 0.00000 0.00000 -0.00135 -0.00099 2.08929 A26 2.09674 0.00000 0.00000 -0.00593 -0.00565 2.09109 A27 1.69883 -0.00002 0.00000 -0.03231 -0.03174 1.66709 A28 1.64347 -0.00001 0.00000 -0.03273 -0.03288 1.61059 A29 1.73596 0.00002 0.00000 0.01006 0.01029 1.74625 A30 2.10608 0.00000 0.00000 0.02229 0.02026 2.12634 A31 2.07710 -0.00001 0.00000 -0.00133 -0.00144 2.07566 A32 2.02370 0.00001 0.00000 0.00226 0.00254 2.02624 A33 1.96915 0.00000 0.00000 -0.00169 -0.00510 1.96406 A34 1.92279 0.00000 0.00000 -0.00526 -0.00420 1.91860 A35 1.88599 0.00000 0.00000 0.01098 0.01203 1.89803 A36 1.93674 0.00000 0.00000 0.00227 0.00307 1.93981 A37 1.90554 0.00000 0.00000 -0.00086 0.00036 1.90589 A38 1.83820 0.00000 0.00000 -0.00536 -0.00587 1.83232 A39 1.96916 0.00000 0.00000 0.00125 -0.00231 1.96686 A40 1.93671 0.00000 0.00000 -0.00250 -0.00153 1.93517 A41 1.90557 0.00000 0.00000 0.00037 0.00149 1.90706 A42 1.92283 0.00000 0.00000 0.00534 0.00655 1.92937 A43 1.88587 0.00000 0.00000 -0.01051 -0.00952 1.87635 A44 1.83828 0.00000 0.00000 0.00608 0.00555 1.84383 A45 1.69931 -0.00001 0.00000 0.02282 0.02332 1.72263 A46 1.64396 -0.00001 0.00000 0.03750 0.03747 1.68142 A47 1.73598 0.00001 0.00000 -0.00774 -0.00763 1.72835 A48 2.10578 0.00001 0.00000 -0.02030 -0.02215 2.08362 A49 2.07704 -0.00001 0.00000 -0.00387 -0.00391 2.07313 A50 2.02364 0.00001 0.00000 0.00213 0.00234 2.02598 D1 -0.00088 0.00001 0.00000 -0.06717 -0.06724 -0.06812 D2 2.59154 0.00002 0.00000 0.01519 0.01574 2.60728 D3 -1.77211 -0.00002 0.00000 -0.00551 -0.00473 -1.77684 D4 -2.59182 -0.00003 0.00000 -0.01891 -0.01962 -2.61145 D5 0.00060 -0.00001 0.00000 0.06345 0.06336 0.06396 D6 1.92014 -0.00005 0.00000 0.04275 0.04288 1.96302 D7 1.77157 0.00002 0.00000 0.00356 0.00283 1.77440 D8 -1.91920 0.00004 0.00000 0.08593 0.08581 -1.83339 D9 0.00035 0.00000 0.00000 0.06523 0.06533 0.06568 D10 0.18295 0.00001 0.00000 -0.02975 -0.02964 0.15332 D11 -2.47475 -0.00001 0.00000 0.01622 0.01653 -2.45821 D12 2.15741 0.00000 0.00000 -0.01587 -0.01658 2.14083 D13 0.99600 0.00000 0.00000 -0.05394 -0.05458 0.94143 D14 -1.12741 0.00000 0.00000 -0.04437 -0.04461 -1.17202 D15 3.11039 -0.00001 0.00000 -0.05370 -0.05425 3.05614 D16 -3.04077 0.00000 0.00000 -0.04724 -0.04680 -3.08757 D17 1.11900 0.00000 0.00000 -0.03767 -0.03683 1.08217 D18 -0.92638 -0.00001 0.00000 -0.04700 -0.04647 -0.97285 D19 -1.00293 0.00004 0.00000 -0.04257 -0.04251 -1.04544 D20 -3.12634 0.00003 0.00000 -0.03300 -0.03254 3.12430 D21 1.11146 0.00002 0.00000 -0.04233 -0.04219 1.06928 D22 -0.18389 0.00000 0.00000 -0.06931 -0.06969 -0.25358 D23 2.47518 0.00001 0.00000 0.00548 0.00520 2.48038 D24 -2.15780 0.00001 0.00000 -0.03839 -0.03769 -2.19549 D25 -0.99660 0.00000 0.00000 -0.05721 -0.05675 -1.05335 D26 1.12694 0.00000 0.00000 -0.04619 -0.04602 1.08092 D27 -3.11091 0.00001 0.00000 -0.04954 -0.04916 3.12311 D28 3.04014 0.00000 0.00000 -0.06069 -0.06088 2.97926 D29 -1.11951 0.00000 0.00000 -0.04967 -0.05015 -1.16966 D30 0.92582 0.00001 0.00000 -0.05302 -0.05329 0.87253 D31 1.00226 -0.00004 0.00000 -0.06790 -0.06805 0.93421 D32 3.12580 -0.00004 0.00000 -0.05688 -0.05732 3.06848 D33 -1.11205 -0.00003 0.00000 -0.06023 -0.06046 -1.17251 D34 -1.78963 0.00004 0.00000 0.05145 0.05152 -1.73811 D35 2.37025 0.00000 0.00000 0.05256 0.05257 2.42281 D36 0.29556 -0.00001 0.00000 0.04988 0.04990 0.34547 D37 1.78999 -0.00004 0.00000 -0.01409 -0.01410 1.77589 D38 -2.36981 -0.00001 0.00000 -0.00627 -0.00615 -2.37595 D39 -0.29521 0.00001 0.00000 -0.01215 -0.01208 -0.30729 D40 -0.00016 0.00000 0.00000 0.00300 0.00305 0.00288 D41 2.89348 -0.00001 0.00000 0.00442 0.00464 2.89811 D42 -2.89365 0.00001 0.00000 0.00829 0.00816 -2.88549 D43 -0.00001 0.00000 0.00000 0.00971 0.00975 0.00974 D44 -1.15211 0.00000 0.00000 -0.01716 -0.01695 -1.16906 D45 0.58166 -0.00001 0.00000 0.03681 0.03608 0.61774 D46 -2.98720 0.00000 0.00000 -0.02085 -0.02103 -3.00822 D47 1.74043 -0.00001 0.00000 -0.02285 -0.02246 1.71797 D48 -2.80898 -0.00002 0.00000 0.03112 0.03057 -2.77841 D49 -0.09466 -0.00001 0.00000 -0.02654 -0.02654 -0.12119 D50 1.15201 -0.00001 0.00000 -0.01340 -0.01376 1.13824 D51 -0.58096 0.00001 0.00000 0.04040 0.04119 -0.53977 D52 2.98680 0.00000 0.00000 -0.02161 -0.02121 2.96560 D53 -1.74069 0.00000 0.00000 -0.01551 -0.01604 -1.75673 D54 2.80953 0.00002 0.00000 0.03830 0.03892 2.84845 D55 0.09410 0.00001 0.00000 -0.02371 -0.02348 0.07062 D56 -1.21397 0.00001 0.00000 -0.07467 -0.07392 -1.28789 D57 0.96110 0.00001 0.00000 -0.07697 -0.07681 0.88429 D58 2.96075 0.00001 0.00000 -0.08004 -0.07938 2.88138 D59 0.55004 -0.00001 0.00000 -0.12874 -0.12872 0.42132 D60 2.72512 -0.00001 0.00000 -0.13104 -0.13161 2.59351 D61 -1.55842 -0.00001 0.00000 -0.13411 -0.13418 -1.69260 D62 -3.00532 0.00000 0.00000 -0.06957 -0.06907 -3.07438 D63 -0.83024 -0.00001 0.00000 -0.07187 -0.07196 -0.90220 D64 1.16941 -0.00001 0.00000 -0.07494 -0.07453 1.09488 D65 0.00091 0.00000 0.00000 0.15894 0.15878 0.15969 D66 2.16837 0.00000 0.00000 0.16499 0.16450 2.33287 D67 -2.09624 0.00000 0.00000 0.17117 0.17125 -1.92499 D68 -2.16652 0.00000 0.00000 0.16541 0.16575 -2.00077 D69 0.00094 0.00000 0.00000 0.17146 0.17148 0.17241 D70 2.01952 0.00000 0.00000 0.17763 0.17822 2.19774 D71 2.09819 0.00000 0.00000 0.17113 0.17092 2.26911 D72 -2.01754 0.00000 0.00000 0.17718 0.17664 -1.84090 D73 0.00104 0.00000 0.00000 0.18335 0.18339 0.18443 D74 1.21325 -0.00001 0.00000 -0.07903 -0.07966 1.13359 D75 -0.55158 0.00001 0.00000 -0.12522 -0.12511 -0.67668 D76 3.00485 0.00000 0.00000 -0.06805 -0.06825 2.93660 D77 -0.96181 -0.00001 0.00000 -0.08076 -0.08095 -1.04277 D78 -2.72664 0.00001 0.00000 -0.12695 -0.12640 -2.85304 D79 0.82979 0.00000 0.00000 -0.06977 -0.06954 0.76024 D80 -2.96151 -0.00001 0.00000 -0.08498 -0.08568 -3.04720 D81 1.55685 0.00001 0.00000 -0.13117 -0.13114 1.42571 D82 -1.16991 0.00000 0.00000 -0.07399 -0.07428 -1.24419 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.279179 0.001800 NO RMS Displacement 0.058790 0.001200 NO Predicted change in Energy=-2.685832D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690965 -0.665037 -0.894071 2 6 0 -0.736494 0.715007 -0.858558 3 1 0 -0.366302 -1.275836 -1.726620 4 1 0 -0.410437 1.416843 -1.612243 5 6 0 -2.572182 -0.046725 0.184566 6 1 0 -3.456885 -0.017753 -0.476858 7 1 0 -2.877580 -0.093657 1.234351 8 8 0 -1.772539 1.113453 -0.021088 9 8 0 -1.762691 -1.165166 -0.136400 10 6 0 0.747446 -0.694195 1.517095 11 6 0 0.806939 0.716862 1.525868 12 6 0 1.160151 1.377807 0.367223 13 6 0 2.102693 0.765543 -0.644590 14 6 0 2.129749 -0.790786 -0.570166 15 6 0 1.052330 -1.351852 0.337364 16 1 0 0.249581 -1.220368 2.327304 17 1 0 0.361532 1.269753 2.349110 18 1 0 1.046691 2.459909 0.322638 19 1 0 1.842176 1.109606 -1.655325 20 1 0 2.056998 -1.231576 -1.572539 21 1 0 0.889533 -2.426985 0.279275 22 1 0 3.100065 -1.117816 -0.172489 23 1 0 3.114914 1.153618 -0.464435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381252 0.000000 3 H 1.082414 2.203186 0.000000 4 H 2.220065 1.080244 2.695468 0.000000 5 C 2.254939 2.244571 3.166900 3.169180 0.000000 6 H 2.871125 2.843090 3.563198 3.553592 1.104998 7 H 3.104503 3.101364 4.058499 4.058510 1.094312 8 O 2.257195 1.390506 3.255003 2.116399 1.423986 9 O 1.404562 2.260453 2.119187 3.267029 1.417464 10 C 2.807775 3.135547 3.478567 3.948409 3.635215 11 C 3.163774 2.840365 3.990742 3.437982 3.714918 12 C 3.031617 2.353530 3.708916 2.527163 3.999121 13 C 3.148542 2.847686 3.381412 2.770625 4.816818 14 C 2.842033 3.250527 2.793373 3.523080 4.819897 15 C 2.242147 2.983627 2.505659 3.688676 3.855359 16 H 3.401511 3.855870 4.100816 4.786495 3.732440 17 H 3.920381 3.435482 4.860179 4.038550 3.876215 18 H 3.776919 2.760372 4.489075 2.637228 4.404375 19 H 3.185226 2.727651 3.251583 2.273876 4.920250 20 H 2.886621 3.478872 2.428596 3.619935 5.091228 21 H 2.641812 3.716280 2.631707 4.476915 4.202151 22 H 3.885563 4.306869 3.802104 4.563005 5.783521 23 H 4.239906 3.896287 4.428794 3.716833 5.848511 6 7 8 9 10 6 H 0.000000 7 H 1.808202 0.000000 8 O 2.079514 2.062609 0.000000 9 O 2.074310 2.066414 2.281556 0.000000 10 C 4.702109 3.685296 3.461780 3.042474 0.000000 11 C 4.767679 3.783860 3.033820 3.592793 1.412338 12 C 4.896640 4.384106 2.970074 3.906834 2.405353 13 C 5.616991 5.391823 3.940459 4.350527 2.939457 14 C 5.640635 5.368017 4.376695 3.934387 2.505344 15 C 4.772400 4.222775 3.766444 2.860708 1.384641 16 H 4.800781 3.499022 3.879514 3.181528 1.086815 17 H 4.921796 3.686925 3.193200 4.076630 2.167549 18 H 5.201942 4.769887 3.143111 4.609177 3.385949 19 H 5.544346 5.663406 3.966977 4.525129 3.810037 20 H 5.751242 5.789952 4.750949 4.081290 3.398462 21 H 5.026677 4.532960 4.439768 2.966355 2.134232 22 H 6.655552 6.225780 5.361320 4.863121 2.927279 23 H 6.675388 6.352286 4.907684 5.410674 3.598023 11 12 13 14 15 11 C 0.000000 12 C 1.379878 0.000000 13 C 2.528287 1.512289 0.000000 14 C 2.901066 2.553744 1.558342 0.000000 15 C 2.398403 2.731951 2.559464 1.516324 0.000000 16 H 2.169287 3.379581 4.026167 3.480647 2.149780 17 H 1.087107 2.139473 3.499730 3.986801 3.375964 18 H 2.131539 1.088948 2.218456 3.540781 3.811794 19 H 3.368376 2.151230 1.099015 2.207206 3.263962 20 H 3.867711 3.372816 2.202649 1.097425 2.161378 21 H 3.382985 3.815417 3.538010 2.221899 1.088938 22 H 3.392475 3.206663 2.182813 1.098458 2.123192 23 H 3.078767 2.136121 1.098931 2.182300 3.342830 16 17 18 19 20 16 H 0.000000 17 H 2.492731 0.000000 18 H 4.265971 2.447959 0.000000 19 H 4.881237 4.272406 2.523580 0.000000 20 H 4.298332 4.950816 4.270770 2.352474 0.000000 21 H 2.461683 4.269528 4.889613 4.142183 2.494232 22 H 3.792722 4.422500 4.154710 2.956772 1.749592 23 H 4.651854 3.938354 2.569713 1.743565 2.834824 21 22 23 21 H 0.000000 22 H 2.608537 0.000000 23 H 4.280904 2.290167 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 0.738658 0.695818 -0.884389 2 6 0 0.759078 -0.684849 -0.919017 3 1 0 0.443467 1.354329 -1.691138 4 1 0 0.437622 -1.341030 -1.714642 5 6 0 2.584149 -0.011921 0.200976 6 1 0 3.482750 -0.023625 -0.441986 7 1 0 2.866813 -0.024415 1.258077 8 8 0 1.768994 -1.144897 -0.081202 9 8 0 1.801842 1.136422 -0.079218 10 6 0 -0.752486 0.628677 1.493757 11 6 0 -0.836994 -0.779623 1.428588 12 6 0 -1.175834 -1.373774 0.230157 13 6 0 -2.084626 -0.693069 -0.768719 14 6 0 -2.085932 0.857658 -0.614853 15 6 0 -1.019331 1.351346 0.343203 16 1 0 -0.263646 1.103350 2.340449 17 1 0 -0.419880 -1.382098 2.231608 18 1 0 -1.080476 -2.454121 0.132350 19 1 0 -1.807708 -0.989860 -1.790025 20 1 0 -1.983072 1.347647 -1.591414 21 1 0 -0.836374 2.424804 0.344046 22 1 0 -3.058977 1.182057 -0.221712 23 1 0 -3.107293 -1.070816 -0.630480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9594628 1.0044401 0.9322427 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 649.9610267123 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= 0.999710 -0.022534 -0.002746 0.007984 Ang= -2.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490217258 A.U. after 12 cycles NFock= 12 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 -0.004524149 -0.001895459 0.001460718 2 6 -0.000000671 0.001332807 0.003606886 3 1 -0.000423305 -0.000388623 0.000375036 4 1 -0.000709616 0.000138535 -0.000139448 5 6 0.002634053 0.001132612 -0.001320114 6 1 0.000238591 0.000247228 0.000091279 7 1 0.000504494 -0.000247542 -0.000538510 8 8 -0.001590005 0.000666392 -0.001907117 9 8 0.002342326 -0.001254588 -0.001633640 10 6 -0.000468533 0.000710597 -0.000177859 11 6 0.000361760 -0.000887360 0.000791082 12 6 -0.000647391 0.000861490 -0.000499065 13 6 0.000865338 -0.001110312 -0.000159137 14 6 -0.000543853 0.000791270 -0.000263209 15 6 0.001496363 -0.000254864 0.000722011 16 1 -0.000153171 0.000130009 -0.000004122 17 1 0.000166844 -0.000023132 0.000164844 18 1 0.000326802 0.000069188 -0.000045610 19 1 0.000193011 -0.000138431 -0.000108395 20 1 -0.000171539 0.000112492 -0.000225929 21 1 -0.000141230 0.000022299 -0.000328120 22 1 0.000227245 0.000208186 -0.000181664 23 1 0.000016635 -0.000222792 0.000320081 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524149 RMS 0.001072321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961493 RMS 0.000587735 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00042 0.00238 0.00411 0.00500 Eigenvalues --- 0.01343 0.01459 0.01499 0.01622 0.02287 Eigenvalues --- 0.02371 0.02528 0.02887 0.03192 0.03491 Eigenvalues --- 0.03603 0.04078 0.04362 0.04637 0.05174 Eigenvalues --- 0.05182 0.05472 0.07062 0.07194 0.07499 Eigenvalues --- 0.07503 0.07952 0.08522 0.09099 0.09430 Eigenvalues --- 0.09628 0.10271 0.10657 0.10960 0.11803 Eigenvalues --- 0.11864 0.12610 0.14545 0.18516 0.18956 Eigenvalues --- 0.23049 0.25489 0.25740 0.25831 0.28627 Eigenvalues --- 0.29054 0.29881 0.30410 0.31505 0.31905 Eigenvalues --- 0.31954 0.32778 0.33999 0.35270 0.35273 Eigenvalues --- 0.35972 0.36064 0.37973 0.38792 0.39314 Eigenvalues --- 0.41505 0.41546 0.43832 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D11 1 0.56733 0.56352 -0.17144 0.16975 -0.15767 D23 R1 D7 D51 D45 1 0.15321 -0.12141 -0.11812 0.11798 -0.11502 RFO step: Lambda0=5.299895774D-07 Lambda=-5.95590440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02755974 RMS(Int)= 0.00056832 Iteration 2 RMS(Cart)= 0.00060131 RMS(Int)= 0.00026780 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00026780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 0.00219 0.00000 0.00508 0.00512 2.61531 R2 2.04547 -0.00020 0.00000 -0.00190 -0.00190 2.04357 R3 2.65424 -0.00396 0.00000 -0.02223 -0.02221 2.63202 R4 4.23704 0.00056 0.00000 0.10210 0.10211 4.33915 R5 2.04137 -0.00003 0.00000 0.00220 0.00220 2.04357 R6 2.62767 -0.00196 0.00000 0.00420 0.00426 2.63194 R7 4.44753 0.00059 0.00000 -0.08981 -0.08986 4.35767 R8 2.08814 -0.00024 0.00000 -0.00089 -0.00089 2.08725 R9 2.06795 -0.00065 0.00000 -0.00161 -0.00161 2.06634 R10 2.69094 -0.00143 0.00000 -0.00783 -0.00791 2.68304 R11 2.67862 0.00003 0.00000 0.00702 0.00690 2.68552 R12 2.66893 -0.00034 0.00000 -0.00218 -0.00194 2.66699 R13 2.61659 0.00036 0.00000 -0.00396 -0.00386 2.61273 R14 2.05378 0.00000 0.00000 0.00054 0.00054 2.05432 R15 2.60759 0.00080 0.00000 0.00630 0.00643 2.61403 R16 2.05434 0.00005 0.00000 -0.00016 -0.00016 2.05418 R17 2.85781 0.00075 0.00000 0.00515 0.00509 2.86290 R18 2.05781 0.00004 0.00000 0.00027 0.00027 2.05808 R19 2.94484 -0.00114 0.00000 -0.00236 -0.00252 2.94232 R20 2.07684 0.00001 0.00000 -0.00047 -0.00047 2.07637 R21 2.07668 -0.00001 0.00000 -0.00068 -0.00068 2.07600 R22 2.86544 0.00012 0.00000 -0.00288 -0.00294 2.86250 R23 2.07383 0.00017 0.00000 0.00089 0.00089 2.07472 R24 2.07578 0.00007 0.00000 0.00089 0.00089 2.07667 R25 2.05780 0.00002 0.00000 -0.00028 -0.00028 2.05751 A1 2.20615 0.00015 0.00000 0.01549 0.01452 2.22067 A2 1.89309 0.00072 0.00000 0.01034 0.01020 1.90329 A3 1.89395 -0.00043 0.00000 -0.02434 -0.02457 1.86938 A4 2.02957 -0.00078 0.00000 0.00349 0.00315 2.03272 A5 1.58717 -0.00006 0.00000 -0.03307 -0.03275 1.55443 A6 1.75984 0.00027 0.00000 0.01041 0.01060 1.77045 A7 2.24113 -0.00014 0.00000 -0.01819 -0.01934 2.22179 A8 1.90323 0.00029 0.00000 -0.00312 -0.00398 1.89924 A9 1.84232 -0.00012 0.00000 0.02466 0.02440 1.86672 A10 2.04759 -0.00050 0.00000 -0.01246 -0.01363 2.03395 A11 1.50793 0.00010 0.00000 0.03083 0.03141 1.53934 A12 1.77835 0.00079 0.00000 0.01653 0.01673 1.79508 A13 1.93040 0.00025 0.00000 0.00039 0.00037 1.93077 A14 1.91962 -0.00063 0.00000 -0.00206 -0.00208 1.91754 A15 1.92024 -0.00039 0.00000 -0.00190 -0.00188 1.91837 A16 1.90732 -0.00066 0.00000 0.00526 0.00540 1.91272 A17 1.92065 -0.00093 0.00000 -0.00967 -0.00960 1.91105 A18 1.86447 0.00243 0.00000 0.00824 0.00801 1.87248 A19 1.84619 -0.00179 0.00000 0.00116 0.00099 1.84718 A20 1.85141 -0.00163 0.00000 -0.00586 -0.00607 1.84534 A21 2.06071 0.00015 0.00000 0.00713 0.00701 2.06773 A22 2.09251 -0.00016 0.00000 -0.00242 -0.00237 2.09014 A23 2.10143 0.00006 0.00000 -0.00265 -0.00261 2.09882 A24 2.07615 -0.00013 0.00000 -0.00578 -0.00586 2.07030 A25 2.08929 0.00002 0.00000 0.00082 0.00087 2.09016 A26 2.09109 0.00012 0.00000 0.00331 0.00332 2.09441 A27 1.66709 0.00005 0.00000 0.02413 0.02431 1.69140 A28 1.61059 0.00017 0.00000 0.02007 0.02014 1.63073 A29 1.74625 0.00000 0.00000 -0.00070 -0.00064 1.74561 A30 2.12634 -0.00032 0.00000 -0.01100 -0.01178 2.11456 A31 2.07566 0.00024 0.00000 0.00017 -0.00007 2.07558 A32 2.02624 -0.00001 0.00000 -0.00486 -0.00503 2.02121 A33 1.96406 0.00014 0.00000 0.00418 0.00348 1.96754 A34 1.91860 0.00005 0.00000 0.00033 0.00056 1.91916 A35 1.89803 0.00001 0.00000 -0.00620 -0.00599 1.89204 A36 1.93981 -0.00015 0.00000 -0.00281 -0.00267 1.93714 A37 1.90589 -0.00016 0.00000 0.00012 0.00040 1.90629 A38 1.83232 0.00010 0.00000 0.00425 0.00414 1.83646 A39 1.96686 0.00028 0.00000 0.00347 0.00275 1.96960 A40 1.93517 -0.00011 0.00000 0.00059 0.00077 1.93594 A41 1.90706 -0.00034 0.00000 -0.00319 -0.00296 1.90410 A42 1.92937 0.00002 0.00000 -0.00213 -0.00189 1.92749 A43 1.87635 0.00005 0.00000 0.00391 0.00412 1.88046 A44 1.84383 0.00008 0.00000 -0.00300 -0.00311 1.84072 A45 1.72263 0.00006 0.00000 -0.02081 -0.02064 1.70199 A46 1.68142 0.00017 0.00000 -0.02388 -0.02371 1.65771 A47 1.72835 -0.00036 0.00000 0.00087 0.00089 1.72924 A48 2.08362 -0.00007 0.00000 0.01429 0.01350 2.09712 A49 2.07313 0.00022 0.00000 0.00507 0.00491 2.07805 A50 2.02598 -0.00009 0.00000 0.00137 0.00117 2.02715 D1 -0.06812 0.00034 0.00000 0.08287 0.08277 0.01465 D2 2.60728 -0.00061 0.00000 -0.00066 -0.00021 2.60707 D3 -1.77684 0.00035 0.00000 0.02815 0.02861 -1.74823 D4 -2.61145 0.00042 0.00000 0.03105 0.03041 -2.58103 D5 0.06396 -0.00053 0.00000 -0.05249 -0.05256 0.01140 D6 1.96302 0.00044 0.00000 -0.02368 -0.02375 1.93928 D7 1.77440 -0.00003 0.00000 0.02556 0.02509 1.79948 D8 -1.83339 -0.00098 0.00000 -0.05798 -0.05789 -1.89127 D9 0.06568 -0.00001 0.00000 -0.02917 -0.02907 0.03660 D10 0.15332 0.00027 0.00000 0.02889 0.02892 0.18224 D11 -2.45821 0.00005 0.00000 -0.02135 -0.02116 -2.47938 D12 2.14083 0.00017 0.00000 0.01017 0.01000 2.15084 D13 0.94143 0.00010 0.00000 0.02476 0.02441 0.96583 D14 -1.17202 0.00011 0.00000 0.02045 0.02005 -1.15197 D15 3.05614 0.00025 0.00000 0.02454 0.02416 3.08031 D16 -3.08757 0.00011 0.00000 0.01984 0.02019 -3.06738 D17 1.08217 0.00013 0.00000 0.01553 0.01583 1.09800 D18 -0.97285 0.00026 0.00000 0.01961 0.01994 -0.95291 D19 -1.04544 -0.00067 0.00000 0.01725 0.01725 -1.02819 D20 3.12430 -0.00065 0.00000 0.01293 0.01288 3.13719 D21 1.06928 -0.00052 0.00000 0.01702 0.01700 1.08628 D22 -0.25358 0.00065 0.00000 0.05336 0.05307 -0.20051 D23 2.48038 -0.00009 0.00000 -0.02177 -0.02194 2.45844 D24 -2.19549 0.00032 0.00000 0.01945 0.01948 -2.17601 D25 -1.05335 -0.00003 0.00000 0.02481 0.02501 -1.02834 D26 1.08092 -0.00032 0.00000 0.01910 0.01938 1.10030 D27 3.12311 -0.00029 0.00000 0.01842 0.01864 -3.14143 D28 2.97926 0.00010 0.00000 0.03085 0.03065 3.00991 D29 -1.16966 -0.00019 0.00000 0.02514 0.02502 -1.14464 D30 0.87253 -0.00016 0.00000 0.02446 0.02428 0.89681 D31 0.93421 0.00057 0.00000 0.03668 0.03667 0.97089 D32 3.06848 0.00028 0.00000 0.03097 0.03104 3.09953 D33 -1.17251 0.00030 0.00000 0.03029 0.03030 -1.14221 D34 -1.73811 -0.00062 0.00000 -0.03485 -0.03481 -1.77292 D35 2.42281 -0.00010 0.00000 -0.03740 -0.03742 2.38539 D36 0.34547 -0.00001 0.00000 -0.03342 -0.03350 0.31196 D37 1.77589 0.00005 0.00000 0.00370 0.00371 1.77960 D38 -2.37595 -0.00052 0.00000 -0.00344 -0.00331 -2.37927 D39 -0.30729 -0.00041 0.00000 0.00237 0.00252 -0.30476 D40 0.00288 0.00020 0.00000 0.01640 0.01641 0.01930 D41 2.89811 0.00029 0.00000 0.00937 0.00946 2.90757 D42 -2.88549 -0.00004 0.00000 0.00780 0.00774 -2.87775 D43 0.00974 0.00005 0.00000 0.00077 0.00079 0.01053 D44 -1.16906 -0.00048 0.00000 0.00575 0.00575 -1.16332 D45 0.61774 -0.00026 0.00000 -0.03115 -0.03138 0.58636 D46 -3.00822 -0.00015 0.00000 0.01588 0.01584 -2.99238 D47 1.71797 -0.00027 0.00000 0.01444 0.01451 1.73247 D48 -2.77841 -0.00005 0.00000 -0.02247 -0.02262 -2.80103 D49 -0.12119 0.00005 0.00000 0.02457 0.02460 -0.09659 D50 1.13824 0.00010 0.00000 0.00523 0.00517 1.14341 D51 -0.53977 -0.00008 0.00000 -0.03213 -0.03190 -0.57166 D52 2.96560 0.00019 0.00000 0.01886 0.01902 2.98462 D53 -1.75673 0.00002 0.00000 0.01263 0.01249 -1.74424 D54 2.84845 -0.00016 0.00000 -0.02473 -0.02457 2.82388 D55 0.07062 0.00011 0.00000 0.02626 0.02635 0.09697 D56 -1.28789 0.00000 0.00000 0.02507 0.02527 -1.26262 D57 0.88429 -0.00005 0.00000 0.02468 0.02473 0.90902 D58 2.88138 0.00010 0.00000 0.02650 0.02665 2.90803 D59 0.42132 0.00013 0.00000 0.06494 0.06491 0.48624 D60 2.59351 0.00008 0.00000 0.06454 0.06438 2.65788 D61 -1.69260 0.00023 0.00000 0.06636 0.06630 -1.62630 D62 -3.07438 -0.00009 0.00000 0.01634 0.01653 -3.05786 D63 -0.90220 -0.00014 0.00000 0.01595 0.01599 -0.88621 D64 1.09488 0.00001 0.00000 0.01776 0.01791 1.11280 D65 0.15969 -0.00016 0.00000 -0.07635 -0.07637 0.08332 D66 2.33287 0.00000 0.00000 -0.07610 -0.07620 2.25666 D67 -1.92499 -0.00017 0.00000 -0.08131 -0.08130 -2.00629 D68 -2.00077 -0.00022 0.00000 -0.07775 -0.07766 -2.07843 D69 0.17241 -0.00006 0.00000 -0.07750 -0.07750 0.09492 D70 2.19774 -0.00023 0.00000 -0.08272 -0.08259 2.11515 D71 2.26911 -0.00016 0.00000 -0.08138 -0.08140 2.18771 D72 -1.84090 -0.00001 0.00000 -0.08112 -0.08123 -1.92213 D73 0.18443 -0.00017 0.00000 -0.08634 -0.08633 0.09810 D74 1.13359 0.00034 0.00000 0.02987 0.02967 1.16326 D75 -0.67668 0.00018 0.00000 0.06521 0.06524 -0.61144 D76 2.93660 0.00000 0.00000 0.01853 0.01846 2.95506 D77 -1.04277 0.00027 0.00000 0.02814 0.02806 -1.01470 D78 -2.85304 0.00010 0.00000 0.06348 0.06363 -2.78941 D79 0.76024 -0.00008 0.00000 0.01681 0.01685 0.77709 D80 -3.04720 0.00013 0.00000 0.03064 0.03045 -3.01675 D81 1.42571 -0.00004 0.00000 0.06598 0.06602 1.49174 D82 -1.24419 -0.00022 0.00000 0.01930 0.01924 -1.22495 Item Value Threshold Converged? Maximum Force 0.003961 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.126789 0.001800 NO RMS Displacement 0.027570 0.001200 NO Predicted change in Energy=-3.443141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712088 -0.671860 -0.887067 2 6 0 -0.721497 0.711674 -0.853936 3 1 0 -0.375123 -1.304734 -1.696617 4 1 0 -0.405375 1.388067 -1.636245 5 6 0 -2.577363 -0.018543 0.174358 6 1 0 -3.463742 -0.001369 -0.484439 7 1 0 -2.878858 -0.051673 1.224908 8 8 0 -1.782136 1.134772 -0.056554 9 8 0 -1.774038 -1.152093 -0.124474 10 6 0 0.768957 -0.703153 1.525437 11 6 0 0.799177 0.707823 1.530622 12 6 0 1.126175 1.367854 0.359766 13 6 0 2.103090 0.768742 -0.631128 14 6 0 2.128077 -0.787395 -0.585490 15 6 0 1.090531 -1.365018 0.354923 16 1 0 0.284934 -1.235450 2.340402 17 1 0 0.346924 1.254132 2.354414 18 1 0 1.008245 2.449587 0.314355 19 1 0 1.878050 1.129218 -1.644393 20 1 0 2.011647 -1.211033 -1.591644 21 1 0 0.935975 -2.441181 0.296237 22 1 0 3.116316 -1.121117 -0.239582 23 1 0 3.106840 1.153400 -0.404441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383963 0.000000 3 H 1.081409 2.212688 0.000000 4 H 2.213287 1.081410 2.693648 0.000000 5 C 2.243367 2.243846 3.163020 3.158222 0.000000 6 H 2.860641 2.857423 3.564786 3.551169 1.104526 7 H 3.088683 3.091682 4.046499 4.046871 1.093458 8 O 2.258024 1.392762 3.258939 2.110700 1.419803 9 O 1.392807 2.261324 2.109952 3.257470 1.421115 10 C 2.831016 3.143979 3.471664 3.968436 3.673140 11 C 3.167439 2.828176 3.980507 3.455824 3.710536 12 C 3.015665 2.305978 3.691251 2.515971 3.958871 13 C 3.172707 2.833936 3.402369 2.772403 4.814070 14 C 2.858467 3.230997 2.787158 3.500728 4.828008 15 C 2.296180 3.009557 2.522022 3.712407 3.911399 16 H 3.424653 3.874015 4.091210 4.813843 3.790165 17 H 3.916395 3.424806 4.845616 4.063157 3.863133 18 H 3.761169 2.716109 4.478018 2.632486 4.355209 19 H 3.244417 2.748965 3.317174 2.298064 4.947314 20 H 2.864589 3.422147 2.390915 3.549551 5.059625 21 H 2.691992 3.743075 2.642340 4.494091 4.269376 22 H 3.908676 4.297134 3.787719 4.544115 5.814206 23 H 4.260131 3.879862 4.453786 3.729352 5.832548 6 7 8 9 10 6 H 0.000000 7 H 1.807343 0.000000 8 O 2.074054 2.062181 0.000000 9 O 2.075774 2.062131 2.287888 0.000000 10 C 4.737915 3.717700 3.519764 3.064405 0.000000 11 C 4.768218 3.768055 3.060162 3.580513 1.411309 12 C 4.863619 4.336336 2.947189 3.872449 2.403219 13 C 5.621762 5.379382 3.944502 4.356425 2.932091 14 C 5.647697 5.374776 4.389107 3.946143 2.512034 15 C 4.827574 4.270573 3.830206 2.912202 1.382598 16 H 4.853375 3.557419 3.954254 3.212776 1.087100 17 H 4.914931 3.658767 3.218682 4.053799 2.167089 18 H 5.161775 4.711154 3.106853 4.572283 3.385815 19 H 5.581977 5.679398 3.989766 4.566431 3.825636 20 H 5.715687 5.761434 4.717213 4.060478 3.393879 21 H 5.091134 4.596208 4.505556 3.030333 2.135315 22 H 6.679143 6.263430 5.396052 4.891807 2.966493 23 H 6.671765 6.319458 4.901374 5.405244 3.554844 11 12 13 14 15 11 C 0.000000 12 C 1.383283 0.000000 13 C 2.525284 1.514981 0.000000 14 C 2.911972 2.557814 1.557007 0.000000 15 C 2.400797 2.733109 2.559396 1.514769 0.000000 16 H 2.167141 3.377543 4.019014 3.486944 2.146603 17 H 1.087023 2.144478 3.497597 3.997921 3.377996 18 H 2.134656 1.089090 2.217626 3.541440 3.815708 19 H 3.379683 2.153814 1.098768 2.203904 3.292213 20 H 3.860134 3.353017 2.202377 1.097894 2.159002 21 H 3.385063 3.814310 3.539177 2.221162 1.088788 22 H 3.442060 3.242662 2.179795 1.098927 2.125260 23 H 3.044390 2.133785 1.098573 2.181156 3.314297 16 17 18 19 20 16 H 0.000000 17 H 2.490392 0.000000 18 H 4.267030 2.455260 0.000000 19 H 4.899823 4.283738 2.517266 0.000000 20 H 4.294546 4.941631 4.247327 2.344655 0.000000 21 H 2.460946 4.270645 4.891336 4.171487 2.496884 22 H 3.832247 4.476623 4.183389 2.927594 1.748270 23 H 4.604772 3.903660 2.569216 1.745850 2.863467 21 22 23 21 H 0.000000 22 H 2.604527 0.000000 23 H 4.257302 2.280503 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 0.753621 0.685171 -0.894512 2 6 0 0.757129 -0.698767 -0.887061 3 1 0 0.441243 1.334398 -1.700968 4 1 0 0.460118 -1.359163 -1.690248 5 6 0 2.586752 0.004521 0.205052 6 1 0 3.490777 -0.004027 -0.429489 7 1 0 2.859474 0.016834 1.263883 8 8 0 1.793996 -1.141008 -0.069065 9 8 0 1.796008 1.146739 -0.094328 10 6 0 -0.792831 0.677616 1.476791 11 6 0 -0.828270 -0.733075 1.454714 12 6 0 -1.125450 -1.369829 0.263202 13 6 0 -2.072689 -0.748346 -0.742614 14 6 0 -2.093304 0.806761 -0.668532 15 6 0 -1.079832 1.362489 0.310533 16 1 0 -0.329398 1.192642 2.314504 17 1 0 -0.400726 -1.296492 2.280176 18 1 0 -1.010222 -2.451005 0.200773 19 1 0 -1.821278 -1.090807 -1.755928 20 1 0 -1.947830 1.248586 -1.663016 21 1 0 -0.919847 2.438914 0.276262 22 1 0 -3.089438 1.138048 -0.343562 23 1 0 -3.083652 -1.133023 -0.550681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9544464 0.9999954 0.9281947 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 649.2957446573 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= 0.999860 0.015397 0.002221 -0.006226 Ang= 1.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490526148 A.U. after 11 cycles NFock= 11 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 0.000787388 0.000457150 0.000143739 2 6 -0.000631025 -0.000499360 -0.000194972 3 1 -0.000122758 0.000036678 -0.000075590 4 1 0.000110601 0.000022874 0.000096001 5 6 -0.000007809 -0.000546424 0.000091919 6 1 -0.000025546 -0.000138145 0.000005918 7 1 -0.000056823 0.000138366 0.000016970 8 8 0.000436795 0.000250472 -0.000094589 9 8 -0.000718032 0.000314170 -0.000029732 10 6 -0.000033646 -0.000078822 0.000204613 11 6 0.000151774 0.000252419 -0.000460285 12 6 0.000103290 -0.000177646 0.000321110 13 6 -0.000210973 0.000072547 0.000031925 14 6 0.000182850 -0.000070661 0.000131729 15 6 0.000027590 0.000032713 -0.000156245 16 1 0.000043444 -0.000002905 -0.000004121 17 1 0.000036713 0.000032750 0.000030156 18 1 -0.000188467 -0.000054423 -0.000090863 19 1 0.000179322 0.000068891 0.000008502 20 1 -0.000174099 0.000011452 0.000016297 21 1 0.000106841 -0.000016835 0.000025775 22 1 0.000002780 -0.000081051 -0.000186168 23 1 -0.000000211 -0.000024209 0.000167910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787388 RMS 0.000229507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448891 RMS 0.000091411 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00021 0.00325 0.00458 0.00502 Eigenvalues --- 0.01344 0.01461 0.01499 0.01622 0.02288 Eigenvalues --- 0.02378 0.02528 0.02888 0.03193 0.03514 Eigenvalues --- 0.03612 0.04079 0.04362 0.04643 0.05179 Eigenvalues --- 0.05188 0.05479 0.07065 0.07198 0.07501 Eigenvalues --- 0.07504 0.07952 0.08524 0.09112 0.09464 Eigenvalues --- 0.09630 0.10275 0.10657 0.10965 0.11807 Eigenvalues --- 0.11867 0.12629 0.14561 0.18579 0.18974 Eigenvalues --- 0.23098 0.25503 0.25776 0.25874 0.28653 Eigenvalues --- 0.29151 0.29884 0.30414 0.31509 0.31908 Eigenvalues --- 0.31988 0.32778 0.34003 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38011 0.38793 0.39335 Eigenvalues --- 0.41535 0.41572 0.43846 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 0.56984 0.56114 0.17155 -0.16899 -0.15689 D23 R1 D45 D51 D3 1 0.15382 -0.12151 -0.11688 0.11637 0.11387 RFO step: Lambda0=5.459524791D-07 Lambda=-2.42882704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05802377 RMS(Int)= 0.00213060 Iteration 2 RMS(Cart)= 0.00264521 RMS(Int)= 0.00055670 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00055670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61531 -0.00037 0.00000 -0.00285 -0.00329 2.61202 R2 2.04357 0.00000 0.00000 0.00049 0.00049 2.04406 R3 2.63202 0.00045 0.00000 0.00530 0.00523 2.63726 R4 4.33915 0.00013 0.00000 -0.00956 -0.00959 4.32956 R5 2.04357 -0.00002 0.00000 -0.00059 -0.00059 2.04298 R6 2.63194 -0.00014 0.00000 -0.00388 -0.00400 2.62794 R7 4.35767 0.00011 0.00000 0.00798 0.00793 4.36559 R8 2.08725 0.00002 0.00000 -0.00001 -0.00001 2.08725 R9 2.06634 0.00003 0.00000 0.00070 0.00070 2.06704 R10 2.68304 0.00031 0.00000 0.00665 0.00686 2.68990 R11 2.68552 -0.00037 0.00000 -0.00640 -0.00615 2.67936 R12 2.66699 0.00009 0.00000 0.00064 0.00058 2.66757 R13 2.61273 0.00008 0.00000 0.00270 0.00269 2.61542 R14 2.05432 -0.00002 0.00000 -0.00028 -0.00028 2.05404 R15 2.61403 -0.00041 0.00000 -0.00403 -0.00408 2.60995 R16 2.05418 0.00002 0.00000 0.00045 0.00045 2.05462 R17 2.86290 -0.00012 0.00000 -0.00240 -0.00235 2.86055 R18 2.05808 -0.00003 0.00000 -0.00078 -0.00078 2.05730 R19 2.94232 0.00003 0.00000 0.00237 0.00258 2.94490 R20 2.07637 -0.00002 0.00000 -0.00162 -0.00162 2.07475 R21 2.07600 0.00003 0.00000 0.00085 0.00085 2.07685 R22 2.86250 -0.00008 0.00000 0.00016 0.00026 2.86276 R23 2.07472 0.00000 0.00000 0.00148 0.00148 2.07620 R24 2.07667 -0.00003 0.00000 -0.00111 -0.00111 2.07556 R25 2.05751 0.00000 0.00000 0.00059 0.00059 2.05810 A1 2.22067 -0.00001 0.00000 -0.00471 -0.00512 2.21555 A2 1.90329 -0.00010 0.00000 -0.00617 -0.00608 1.89721 A3 1.86938 0.00007 0.00000 0.00648 0.00547 1.87486 A4 2.03272 0.00002 0.00000 -0.00375 -0.00384 2.02889 A5 1.55443 -0.00003 0.00000 -0.00621 -0.00575 1.54868 A6 1.77045 0.00014 0.00000 0.03049 0.03101 1.80146 A7 2.22179 0.00001 0.00000 0.00274 0.00235 2.22413 A8 1.89924 0.00009 0.00000 0.00747 0.00773 1.90698 A9 1.86672 -0.00003 0.00000 -0.00401 -0.00495 1.86177 A10 2.03395 -0.00006 0.00000 -0.00064 -0.00068 2.03328 A11 1.53934 -0.00005 0.00000 0.00244 0.00286 1.54220 A12 1.79508 -0.00002 0.00000 -0.01866 -0.01811 1.77697 A13 1.93077 -0.00004 0.00000 -0.00227 -0.00227 1.92850 A14 1.91754 0.00012 0.00000 0.00116 0.00122 1.91877 A15 1.91837 -0.00009 0.00000 -0.00167 -0.00159 1.91678 A16 1.91272 -0.00003 0.00000 -0.00421 -0.00428 1.90844 A17 1.91105 0.00018 0.00000 0.00672 0.00665 1.91769 A18 1.87248 -0.00014 0.00000 0.00037 0.00036 1.87284 A19 1.84718 0.00006 0.00000 -0.00042 -0.00083 1.84636 A20 1.84534 0.00011 0.00000 0.00651 0.00622 1.85156 A21 2.06773 -0.00011 0.00000 0.00059 -0.00009 2.06763 A22 2.09014 0.00005 0.00000 0.00067 0.00101 2.09115 A23 2.09882 0.00005 0.00000 -0.00341 -0.00309 2.09573 A24 2.07030 0.00008 0.00000 -0.00043 -0.00118 2.06912 A25 2.09016 -0.00003 0.00000 -0.00041 -0.00005 2.09011 A26 2.09441 -0.00005 0.00000 0.00356 0.00388 2.09829 A27 1.69140 0.00005 0.00000 0.00826 0.00875 1.70016 A28 1.63073 0.00001 0.00000 0.02154 0.02092 1.65164 A29 1.74561 -0.00006 0.00000 -0.01854 -0.01836 1.72725 A30 2.11456 0.00001 0.00000 -0.01386 -0.01485 2.09971 A31 2.07558 0.00000 0.00000 0.00371 0.00374 2.07932 A32 2.02121 0.00000 0.00000 0.00527 0.00620 2.02741 A33 1.96754 0.00006 0.00000 0.00526 0.00205 1.96959 A34 1.91916 -0.00001 0.00000 0.00676 0.00780 1.92696 A35 1.89204 -0.00004 0.00000 -0.01222 -0.01129 1.88075 A36 1.93714 -0.00002 0.00000 -0.00087 -0.00001 1.93713 A37 1.90629 0.00001 0.00000 -0.00236 -0.00137 1.90492 A38 1.83646 0.00000 0.00000 0.00284 0.00238 1.83884 A39 1.96960 -0.00009 0.00000 0.00012 -0.00299 1.96661 A40 1.93594 0.00003 0.00000 0.00066 0.00146 1.93740 A41 1.90410 0.00006 0.00000 0.00322 0.00420 1.90830 A42 1.92749 -0.00001 0.00000 -0.01006 -0.00907 1.91842 A43 1.88046 0.00003 0.00000 0.01008 0.01099 1.89146 A44 1.84072 -0.00003 0.00000 -0.00375 -0.00420 1.83652 A45 1.70199 -0.00001 0.00000 0.00022 0.00072 1.70272 A46 1.65771 0.00000 0.00000 -0.02143 -0.02213 1.63558 A47 1.72924 0.00005 0.00000 0.01274 0.01290 1.74213 A48 2.09712 0.00001 0.00000 0.01450 0.01365 2.11077 A49 2.07805 0.00002 0.00000 -0.00288 -0.00290 2.07514 A50 2.02715 -0.00004 0.00000 -0.00795 -0.00707 2.02008 D1 0.01465 -0.00012 0.00000 -0.05401 -0.05400 -0.03936 D2 2.60707 -0.00005 0.00000 -0.03522 -0.03506 2.57201 D3 -1.74823 -0.00004 0.00000 -0.05519 -0.05477 -1.80300 D4 -2.58103 0.00004 0.00000 -0.02386 -0.02405 -2.60508 D5 0.01140 0.00011 0.00000 -0.00507 -0.00511 0.00629 D6 1.93928 0.00012 0.00000 -0.02504 -0.02481 1.91447 D7 1.79948 -0.00011 0.00000 -0.05916 -0.05958 1.73991 D8 -1.89127 -0.00003 0.00000 -0.04036 -0.04063 -1.93191 D9 0.03660 -0.00003 0.00000 -0.06033 -0.06034 -0.02373 D10 0.18224 -0.00008 0.00000 -0.00787 -0.00780 0.17444 D11 -2.47938 0.00007 0.00000 0.01885 0.01890 -2.46048 D12 2.15084 0.00003 0.00000 0.01114 0.01048 2.16132 D13 0.96583 -0.00001 0.00000 0.04959 0.04995 1.01579 D14 -1.15197 -0.00002 0.00000 0.03914 0.04034 -1.11163 D15 3.08031 0.00001 0.00000 0.04984 0.05041 3.13071 D16 -3.06738 -0.00002 0.00000 0.04365 0.04350 -3.02389 D17 1.09800 -0.00002 0.00000 0.03320 0.03388 1.13188 D18 -0.95291 0.00001 0.00000 0.04390 0.04395 -0.90896 D19 -1.02819 0.00001 0.00000 0.04102 0.04095 -0.98724 D20 3.13719 0.00001 0.00000 0.03057 0.03134 -3.11466 D21 1.08628 0.00004 0.00000 0.04127 0.04141 1.12769 D22 -0.20051 -0.00005 0.00000 0.01719 0.01711 -0.18340 D23 2.45844 0.00003 0.00000 0.03455 0.03442 2.49287 D24 -2.17601 -0.00005 0.00000 0.02750 0.02817 -2.14783 D25 -1.02834 -0.00001 0.00000 0.05293 0.05256 -0.97578 D26 1.10030 0.00000 0.00000 0.04392 0.04280 1.14311 D27 -3.14143 -0.00001 0.00000 0.05134 0.05083 -3.09060 D28 3.00991 -0.00001 0.00000 0.04994 0.05003 3.05993 D29 -1.14464 0.00001 0.00000 0.04093 0.04027 -1.10437 D30 0.89681 0.00000 0.00000 0.04835 0.04830 0.94511 D31 0.97089 0.00007 0.00000 0.05151 0.05146 1.02234 D32 3.09953 0.00009 0.00000 0.04250 0.04170 3.14123 D33 -1.14221 0.00008 0.00000 0.04992 0.04973 -1.09248 D34 -1.77292 0.00011 0.00000 -0.02157 -0.02152 -1.79444 D35 2.38539 0.00010 0.00000 -0.01678 -0.01673 2.36866 D36 0.31196 -0.00001 0.00000 -0.02271 -0.02253 0.28944 D37 1.77960 0.00010 0.00000 0.01925 0.01922 1.79882 D38 -2.37927 0.00011 0.00000 0.01970 0.01967 -2.35960 D39 -0.30476 0.00009 0.00000 0.01858 0.01843 -0.28633 D40 0.01930 -0.00002 0.00000 -0.04100 -0.04097 -0.02167 D41 2.90757 -0.00002 0.00000 -0.02857 -0.02848 2.87910 D42 -2.87775 0.00001 0.00000 -0.03080 -0.03085 -2.90859 D43 0.01053 0.00001 0.00000 -0.01836 -0.01835 -0.00782 D44 -1.16332 0.00007 0.00000 0.02050 0.02080 -1.14252 D45 0.58636 0.00007 0.00000 -0.00121 -0.00177 0.58459 D46 -2.99238 0.00002 0.00000 0.00618 0.00599 -2.98639 D47 1.73247 0.00004 0.00000 0.01084 0.01124 1.74371 D48 -2.80103 0.00004 0.00000 -0.01088 -0.01133 -2.81236 D49 -0.09659 -0.00001 0.00000 -0.00349 -0.00357 -0.10016 D50 1.14341 0.00000 0.00000 0.01540 0.01507 1.15848 D51 -0.57166 -0.00004 0.00000 -0.01245 -0.01185 -0.58352 D52 2.98462 -0.00004 0.00000 -0.00035 -0.00018 2.98444 D53 -1.74424 0.00000 0.00000 0.00353 0.00310 -1.74113 D54 2.82388 -0.00004 0.00000 -0.02432 -0.02382 2.80006 D55 0.09697 -0.00005 0.00000 -0.01223 -0.01214 0.08483 D56 -1.26262 0.00002 0.00000 0.08981 0.09014 -1.17248 D57 0.90902 0.00002 0.00000 0.09760 0.09760 1.00662 D58 2.90803 0.00000 0.00000 0.09784 0.09829 3.00632 D59 0.48624 0.00008 0.00000 0.11067 0.11064 0.59688 D60 2.65788 0.00009 0.00000 0.11847 0.11810 2.77598 D61 -1.62630 0.00006 0.00000 0.11871 0.11879 -1.50751 D62 -3.05786 0.00009 0.00000 0.09876 0.09893 -2.95892 D63 -0.88621 0.00009 0.00000 0.10656 0.10639 -0.77982 D64 1.11280 0.00007 0.00000 0.10680 0.10708 1.21988 D65 0.08332 -0.00003 0.00000 -0.14350 -0.14345 -0.06013 D66 2.25666 -0.00009 0.00000 -0.15620 -0.15651 2.10015 D67 -2.00629 -0.00007 0.00000 -0.15847 -0.15828 -2.16457 D68 -2.07843 -0.00005 0.00000 -0.15562 -0.15526 -2.23369 D69 0.09492 -0.00010 0.00000 -0.16832 -0.16832 -0.07340 D70 2.11515 -0.00008 0.00000 -0.17059 -0.17009 1.94506 D71 2.18771 -0.00004 0.00000 -0.15718 -0.15732 2.03038 D72 -1.92213 -0.00010 0.00000 -0.16987 -0.17039 -2.09252 D73 0.09810 -0.00008 0.00000 -0.17214 -0.17216 -0.07406 D74 1.16326 -0.00002 0.00000 0.09160 0.09121 1.25447 D75 -0.61144 -0.00001 0.00000 0.10142 0.10134 -0.51011 D76 2.95506 0.00003 0.00000 0.09323 0.09301 3.04807 D77 -1.01470 0.00001 0.00000 0.09841 0.09841 -0.91629 D78 -2.78941 0.00002 0.00000 0.10823 0.10854 -2.68086 D79 0.77709 0.00006 0.00000 0.10003 0.10022 0.87731 D80 -3.01675 0.00003 0.00000 0.10252 0.10210 -2.91465 D81 1.49174 0.00004 0.00000 0.11234 0.11222 1.60396 D82 -1.22495 0.00008 0.00000 0.10415 0.10390 -1.12105 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.279509 0.001800 NO RMS Displacement 0.058016 0.001200 NO Predicted change in Energy=-1.809364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713901 -0.707342 -0.857892 2 6 0 -0.717630 0.674581 -0.886414 3 1 0 -0.396770 -1.373049 -1.649266 4 1 0 -0.375033 1.316275 -1.686180 5 6 0 -2.580441 0.006395 0.172220 6 1 0 -3.474258 -0.006431 -0.476545 7 1 0 -2.872449 0.033290 1.226008 8 8 0 -1.781345 1.146278 -0.124894 9 8 0 -1.787388 -1.141749 -0.079080 10 6 0 0.797566 -0.704576 1.532578 11 6 0 0.777604 0.706894 1.528293 12 6 0 1.100044 1.368091 0.359379 13 6 0 2.126999 0.786745 -0.588677 14 6 0 2.103102 -0.771008 -0.625544 15 6 0 1.114196 -1.363423 0.357339 16 1 0 0.344832 -1.248952 2.357291 17 1 0 0.302763 1.242309 2.346821 18 1 0 0.946228 2.444171 0.299338 19 1 0 1.999262 1.205951 -1.595336 20 1 0 1.889011 -1.137719 -1.638847 21 1 0 0.990304 -2.444424 0.310189 22 1 0 3.103242 -1.155886 -0.384836 23 1 0 3.118782 1.124229 -0.256531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382222 0.000000 3 H 1.081670 2.208548 0.000000 4 H 2.212672 1.081096 2.689665 0.000000 5 C 2.248227 2.244381 3.160553 3.167533 0.000000 6 H 2.873374 2.868932 3.565649 3.580219 1.104523 7 H 3.090389 3.084936 4.046477 4.045241 1.093828 8 O 2.261112 1.390647 3.253884 2.108134 1.423434 9 O 1.395576 2.257261 2.110166 3.258742 1.417858 10 C 2.828230 3.170081 3.463729 3.977339 3.710389 11 C 3.149369 2.840348 3.975197 3.468826 3.688644 12 C 3.013232 2.310172 3.713348 2.522469 3.928768 13 C 3.221100 2.862367 3.486971 2.782998 4.831967 14 C 2.827285 3.180301 2.767638 3.409230 4.814183 15 C 2.291107 3.009315 2.511887 3.684367 3.944745 16 H 3.428069 3.917962 4.076502 4.842339 3.861043 17 H 3.886507 3.437634 4.826816 4.090230 3.816967 18 H 3.745296 2.702939 4.491310 2.638212 4.289091 19 H 3.400847 2.857695 3.520669 2.378592 5.053401 20 H 2.751411 3.262693 2.297887 3.339195 4.956305 21 H 2.699293 3.751945 2.628931 4.471296 4.333102 22 H 3.872409 4.266293 3.727737 4.461330 5.827989 23 H 4.290192 3.913694 4.531580 3.779884 5.823618 6 7 8 9 10 6 H 0.000000 7 H 1.806222 0.000000 8 O 2.078065 2.062568 0.000000 9 O 2.071825 2.064298 2.288493 0.000000 10 C 4.772050 3.755987 3.581012 3.077425 0.000000 11 C 4.754634 3.723977 3.078035 3.546873 1.411618 12 C 4.848951 4.279421 2.930208 3.850819 2.400799 13 C 5.658250 5.371709 3.952152 4.393313 2.913958 14 C 5.631494 5.369473 4.360683 3.946135 2.523158 15 C 4.857026 4.312625 3.862034 2.942582 1.384023 16 H 4.915275 3.643465 4.052035 3.239407 1.086952 17 H 4.878180 3.577697 3.234517 3.992175 2.167530 18 H 5.113526 4.610136 3.050270 4.524895 3.384906 19 H 5.716729 5.750537 4.056938 4.706319 3.857205 20 H 5.603161 5.678922 4.580415 3.993594 3.381834 21 H 5.147337 4.679599 4.556805 3.092582 2.135054 22 H 6.677811 6.302209 5.406173 4.900198 3.032539 23 H 6.692906 6.267609 4.901944 5.407093 3.454487 11 12 13 14 15 11 C 0.000000 12 C 1.381126 0.000000 13 C 2.511733 1.513740 0.000000 14 C 2.929190 2.559677 1.558373 0.000000 15 C 2.402216 2.731552 2.558113 1.514909 0.000000 16 H 2.167917 3.378004 3.999864 3.495318 2.145887 17 H 1.087260 2.145089 3.486048 4.016171 3.377322 18 H 2.134688 1.088674 2.220327 3.539935 3.811739 19 H 3.390953 2.157729 1.097913 2.204460 3.346336 20 H 3.829960 3.300676 2.205234 1.098678 2.153147 21 H 3.385236 3.814412 3.541256 2.216808 1.089098 22 H 3.540988 3.307131 2.183670 1.098340 2.133119 23 H 2.973362 2.124645 1.099023 2.181674 3.253248 16 17 18 19 20 16 H 0.000000 17 H 2.491639 0.000000 18 H 4.270363 2.459819 0.000000 19 H 4.938314 4.291857 2.496370 0.000000 20 H 4.285555 4.905739 4.180351 2.346665 0.000000 21 H 2.456912 4.267621 4.888806 4.239606 2.512746 22 H 3.890597 4.588679 4.252201 2.874431 1.745632 23 H 4.489861 3.836842 2.602159 1.747113 2.922250 21 22 23 21 H 0.000000 22 H 2.570583 0.000000 23 H 4.193671 2.283775 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 0.754997 0.702329 -0.877228 2 6 0 0.757946 -0.679721 -0.898863 3 1 0 0.463111 1.364462 -1.681213 4 1 0 0.439299 -1.324987 -1.705625 5 6 0 2.588172 -0.008278 0.213199 6 1 0 3.501503 0.000418 -0.407865 7 1 0 2.847653 -0.030288 1.275576 8 8 0 1.797211 -1.148774 -0.102737 9 8 0 1.804583 1.139443 -0.067950 10 6 0 -0.829159 0.712918 1.465682 11 6 0 -0.810764 -0.698576 1.468915 12 6 0 -1.097952 -1.365185 0.293898 13 6 0 -2.094616 -0.787441 -0.688080 14 6 0 -2.067734 0.770086 -0.731814 15 6 0 -1.108765 1.366300 0.278066 16 1 0 -0.401309 1.260876 2.301237 17 1 0 -0.361921 -1.230450 2.304249 18 1 0 -0.943653 -2.441707 0.243873 19 1 0 -1.936532 -1.211732 -1.688280 20 1 0 -1.822192 1.131578 -1.739846 21 1 0 -0.982190 2.446926 0.229456 22 1 0 -3.074332 1.157191 -0.523819 23 1 0 -3.096534 -1.122247 -0.384902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528048 0.9976043 0.9265436 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 648.9870976477 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= 0.999963 0.008392 0.001099 -0.001609 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490503123 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.002201963 -0.001093004 -0.000237968 2 6 0.001629407 0.001173328 0.000361868 3 1 0.000228050 -0.000124830 0.000210275 4 1 -0.000174413 -0.000046843 -0.000170625 5 6 -0.000039907 0.001595176 -0.000260091 6 1 0.000038703 0.000404436 -0.000013702 7 1 0.000153908 -0.000379723 -0.000020734 8 8 -0.001363393 -0.000775895 0.000123156 9 8 0.001998469 -0.000898797 0.000144776 10 6 0.000004834 0.000112472 -0.000633905 11 6 -0.000316839 -0.000566735 0.001174789 12 6 -0.000207953 0.000565287 -0.000853416 13 6 0.000538667 -0.000390311 -0.000145184 14 6 -0.000483007 0.000452580 -0.000254011 15 6 0.000125904 -0.000141697 0.000532625 16 1 -0.000075424 -0.000005049 0.000022674 17 1 -0.000066600 -0.000073043 -0.000069595 18 1 0.000298490 0.000119380 0.000174370 19 1 -0.000219802 -0.000118247 -0.000091031 20 1 0.000211706 0.000089079 -0.000079795 21 1 -0.000208424 0.000033347 -0.000050161 22 1 0.000104780 0.000172285 0.000296175 23 1 0.000024810 -0.000103192 -0.000160489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201963 RMS 0.000611154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161781 RMS 0.000237815 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 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03898 0.00036 0.00089 0.00331 0.00493 Eigenvalues --- 0.01345 0.01461 0.01499 0.01621 0.02288 Eigenvalues --- 0.02381 0.02528 0.02885 0.03191 0.03520 Eigenvalues --- 0.03616 0.04080 0.04362 0.04643 0.05177 Eigenvalues --- 0.05189 0.05479 0.07023 0.07199 0.07492 Eigenvalues --- 0.07504 0.07953 0.08524 0.09102 0.09475 Eigenvalues --- 0.09627 0.10273 0.10657 0.10967 0.11808 Eigenvalues --- 0.11868 0.12636 0.14564 0.18593 0.18977 Eigenvalues --- 0.23137 0.25506 0.25795 0.25883 0.28656 Eigenvalues --- 0.29215 0.29885 0.30415 0.31509 0.31906 Eigenvalues --- 0.31991 0.32773 0.34000 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38030 0.38793 0.39346 Eigenvalues --- 0.41528 0.41586 0.43847 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 0.56951 0.56086 0.17241 -0.16958 -0.15357 D23 R1 D45 D3 D51 1 0.14979 -0.12177 -0.11809 0.11564 0.11551 RFO step: Lambda0=1.159684155D-06 Lambda=-1.68135581D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01914338 RMS(Int)= 0.00025549 Iteration 2 RMS(Cart)= 0.00031874 RMS(Int)= 0.00007509 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61202 0.00090 0.00000 0.00268 0.00268 2.61470 R2 2.04406 -0.00001 0.00000 -0.00050 -0.00050 2.04356 R3 2.63726 -0.00116 0.00000 -0.00614 -0.00615 2.63110 R4 4.32956 -0.00020 0.00000 0.02421 0.02419 4.35375 R5 2.04298 0.00004 0.00000 0.00072 0.00072 2.04370 R6 2.62794 0.00043 0.00000 0.00639 0.00642 2.63436 R7 4.36559 -0.00015 0.00000 -0.02520 -0.02520 4.34039 R8 2.08725 -0.00003 0.00000 0.00049 0.00049 2.08774 R9 2.06704 -0.00007 0.00000 -0.00100 -0.00100 2.06603 R10 2.68990 -0.00091 0.00000 -0.00789 -0.00789 2.68201 R11 2.67936 0.00113 0.00000 0.00637 0.00632 2.68568 R12 2.66757 -0.00017 0.00000 -0.00025 -0.00030 2.66727 R13 2.61542 -0.00031 0.00000 -0.00274 -0.00275 2.61267 R14 2.05404 0.00005 0.00000 0.00022 0.00022 2.05426 R15 2.60995 0.00103 0.00000 0.00365 0.00362 2.61357 R16 2.05462 -0.00006 0.00000 -0.00042 -0.00042 2.05420 R17 2.86055 0.00038 0.00000 0.00195 0.00199 2.86254 R18 2.05730 0.00007 0.00000 0.00042 0.00042 2.05771 R19 2.94490 -0.00036 0.00000 -0.00197 -0.00189 2.94301 R20 2.07475 0.00006 0.00000 0.00060 0.00060 2.07536 R21 2.07685 -0.00006 0.00000 -0.00059 -0.00059 2.07626 R22 2.86276 0.00025 0.00000 -0.00077 -0.00074 2.86202 R23 2.07620 0.00000 0.00000 -0.00051 -0.00051 2.07569 R24 2.07556 0.00010 0.00000 0.00077 0.00077 2.07633 R25 2.05810 -0.00001 0.00000 -0.00032 -0.00032 2.05778 A1 2.21555 0.00001 0.00000 0.00678 0.00658 2.22214 A2 1.89721 0.00028 0.00000 0.00422 0.00403 1.90124 A3 1.87486 -0.00018 0.00000 -0.00837 -0.00840 1.86646 A4 2.02889 -0.00006 0.00000 0.00629 0.00614 2.03503 A5 1.54868 0.00003 0.00000 -0.00703 -0.00694 1.54174 A6 1.80146 -0.00031 0.00000 -0.01610 -0.01606 1.78540 A7 2.22413 0.00000 0.00000 -0.00331 -0.00344 2.22069 A8 1.90698 -0.00028 0.00000 -0.00691 -0.00696 1.90001 A9 1.86177 0.00006 0.00000 0.00863 0.00857 1.87034 A10 2.03328 0.00016 0.00000 -0.00007 -0.00014 2.03313 A11 1.54220 0.00008 0.00000 0.00658 0.00662 1.54882 A12 1.77697 0.00013 0.00000 0.00500 0.00513 1.78209 A13 1.92850 0.00009 0.00000 0.00233 0.00232 1.93082 A14 1.91877 -0.00032 0.00000 -0.00084 -0.00078 1.91799 A15 1.91678 0.00028 0.00000 0.00204 0.00211 1.91889 A16 1.90844 0.00010 0.00000 0.00528 0.00535 1.91380 A17 1.91769 -0.00045 0.00000 -0.00720 -0.00713 1.91056 A18 1.87284 0.00031 0.00000 -0.00174 -0.00201 1.87082 A19 1.84636 -0.00006 0.00000 -0.00152 -0.00179 1.84457 A20 1.85156 -0.00028 0.00000 -0.00798 -0.00831 1.84325 A21 2.06763 0.00027 0.00000 0.00207 0.00203 2.06966 A22 2.09115 -0.00013 0.00000 -0.00119 -0.00117 2.08998 A23 2.09573 -0.00012 0.00000 0.00035 0.00037 2.09610 A24 2.06912 -0.00021 0.00000 -0.00086 -0.00093 2.06819 A25 2.09011 0.00008 0.00000 0.00031 0.00034 2.09045 A26 2.09829 0.00013 0.00000 -0.00089 -0.00087 2.09742 A27 1.70016 -0.00014 0.00000 0.00025 0.00032 1.70047 A28 1.65164 0.00004 0.00000 -0.00352 -0.00359 1.64805 A29 1.72725 0.00013 0.00000 0.00659 0.00660 1.73385 A30 2.09971 -0.00008 0.00000 0.00369 0.00360 2.10331 A31 2.07932 0.00001 0.00000 -0.00198 -0.00200 2.07732 A32 2.02741 0.00005 0.00000 -0.00302 -0.00292 2.02450 A33 1.96959 -0.00011 0.00000 0.00001 -0.00024 1.96935 A34 1.92696 0.00005 0.00000 -0.00338 -0.00330 1.92366 A35 1.88075 0.00011 0.00000 0.00394 0.00401 1.88476 A36 1.93713 0.00001 0.00000 -0.00071 -0.00064 1.93648 A37 1.90492 -0.00009 0.00000 0.00004 0.00011 1.90503 A38 1.83884 0.00003 0.00000 0.00032 0.00029 1.83913 A39 1.96661 0.00027 0.00000 0.00274 0.00249 1.96910 A40 1.93740 -0.00013 0.00000 -0.00067 -0.00062 1.93678 A41 1.90830 -0.00021 0.00000 -0.00308 -0.00301 1.90529 A42 1.91842 0.00005 0.00000 0.00381 0.00388 1.92230 A43 1.89146 -0.00008 0.00000 -0.00453 -0.00446 1.88700 A44 1.83652 0.00010 0.00000 0.00147 0.00144 1.83795 A45 1.70272 0.00001 0.00000 -0.00715 -0.00708 1.69564 A46 1.63558 0.00003 0.00000 0.00605 0.00594 1.64152 A47 1.74213 -0.00013 0.00000 -0.00474 -0.00473 1.73740 A48 2.11077 -0.00004 0.00000 -0.00268 -0.00273 2.10804 A49 2.07514 -0.00004 0.00000 0.00182 0.00176 2.07691 A50 2.02008 0.00012 0.00000 0.00333 0.00343 2.02351 D1 -0.03936 0.00028 0.00000 0.03999 0.03999 0.00063 D2 2.57201 0.00007 0.00000 0.01865 0.01866 2.59067 D3 -1.80300 0.00013 0.00000 0.02544 0.02551 -1.77749 D4 -2.60508 -0.00013 0.00000 0.00619 0.00610 -2.59897 D5 0.00629 -0.00035 0.00000 -0.01516 -0.01523 -0.00894 D6 1.91447 -0.00029 0.00000 -0.00836 -0.00838 1.90609 D7 1.73991 0.00018 0.00000 0.02684 0.02677 1.76668 D8 -1.93191 -0.00004 0.00000 0.00550 0.00544 -1.92647 D9 -0.02373 0.00002 0.00000 0.01229 0.01229 -0.01144 D10 0.17444 0.00023 0.00000 0.03609 0.03604 0.21047 D11 -2.46048 -0.00015 0.00000 0.00609 0.00599 -2.45449 D12 2.16132 0.00000 0.00000 0.02071 0.02062 2.18194 D13 1.01579 0.00010 0.00000 -0.00923 -0.00916 1.00662 D14 -1.11163 0.00014 0.00000 -0.00654 -0.00639 -1.11802 D15 3.13071 0.00003 0.00000 -0.01057 -0.01048 3.12023 D16 -3.02389 0.00008 0.00000 -0.00651 -0.00653 -3.03042 D17 1.13188 0.00012 0.00000 -0.00383 -0.00376 1.12812 D18 -0.90896 0.00001 0.00000 -0.00786 -0.00785 -0.91681 D19 -0.98724 -0.00001 0.00000 -0.00329 -0.00326 -0.99050 D20 -3.11466 0.00003 0.00000 -0.00061 -0.00049 -3.11515 D21 1.12769 -0.00008 0.00000 -0.00464 -0.00458 1.12311 D22 -0.18340 0.00017 0.00000 -0.01330 -0.01333 -0.19672 D23 2.49287 -0.00006 0.00000 -0.03284 -0.03291 2.45996 D24 -2.14783 0.00014 0.00000 -0.02275 -0.02271 -2.17055 D25 -0.97578 0.00006 0.00000 -0.01091 -0.01096 -0.98673 D26 1.14311 -0.00003 0.00000 -0.00781 -0.00794 1.13517 D27 -3.09060 0.00005 0.00000 -0.01054 -0.01060 -3.10120 D28 3.05993 0.00003 0.00000 -0.01153 -0.01155 3.04839 D29 -1.10437 -0.00007 0.00000 -0.00843 -0.00853 -1.11290 D30 0.94511 0.00002 0.00000 -0.01116 -0.01119 0.93392 D31 1.02234 -0.00017 0.00000 -0.01328 -0.01329 1.00905 D32 3.14123 -0.00027 0.00000 -0.01017 -0.01028 3.13095 D33 -1.09248 -0.00018 0.00000 -0.01291 -0.01293 -1.10541 D34 -1.79444 -0.00033 0.00000 0.03515 0.03521 -1.75923 D35 2.36866 -0.00030 0.00000 0.02942 0.02938 2.39803 D36 0.28944 0.00000 0.00000 0.03610 0.03612 0.32555 D37 1.79882 -0.00028 0.00000 -0.04539 -0.04542 1.75340 D38 -2.35960 -0.00028 0.00000 -0.04583 -0.04579 -2.40538 D39 -0.28633 -0.00022 0.00000 -0.04450 -0.04448 -0.33081 D40 -0.02167 0.00003 0.00000 0.01777 0.01777 -0.00390 D41 2.87910 0.00003 0.00000 0.01099 0.01101 2.89010 D42 -2.90859 -0.00004 0.00000 0.01230 0.01230 -2.89630 D43 -0.00782 -0.00004 0.00000 0.00553 0.00553 -0.00229 D44 -1.14252 -0.00019 0.00000 -0.00780 -0.00777 -1.15029 D45 0.58459 -0.00015 0.00000 -0.00572 -0.00577 0.57882 D46 -2.98639 -0.00003 0.00000 0.00162 0.00161 -2.98478 D47 1.74371 -0.00012 0.00000 -0.00255 -0.00251 1.74121 D48 -2.81236 -0.00008 0.00000 -0.00047 -0.00051 -2.81287 D49 -0.10016 0.00004 0.00000 0.00687 0.00687 -0.09329 D50 1.15848 0.00001 0.00000 -0.00362 -0.00364 1.15484 D51 -0.58352 0.00008 0.00000 -0.00048 -0.00042 -0.58394 D52 2.98444 0.00009 0.00000 0.00374 0.00376 2.98820 D53 -1.74113 0.00002 0.00000 0.00301 0.00298 -1.73815 D54 2.80006 0.00008 0.00000 0.00615 0.00620 2.80626 D55 0.08483 0.00009 0.00000 0.01038 0.01038 0.09521 D56 -1.17248 0.00003 0.00000 -0.02882 -0.02881 -1.20129 D57 1.00662 0.00000 0.00000 -0.03236 -0.03237 0.97425 D58 3.00632 0.00012 0.00000 -0.03156 -0.03154 2.97478 D59 0.59688 -0.00013 0.00000 -0.02994 -0.02993 0.56695 D60 2.77598 -0.00016 0.00000 -0.03348 -0.03349 2.74249 D61 -1.50751 -0.00004 0.00000 -0.03267 -0.03266 -1.54017 D62 -2.95892 -0.00015 0.00000 -0.03386 -0.03384 -2.99277 D63 -0.77982 -0.00018 0.00000 -0.03740 -0.03741 -0.81722 D64 1.21988 -0.00005 0.00000 -0.03659 -0.03657 1.18331 D65 -0.06013 -0.00001 0.00000 0.03904 0.03905 -0.02108 D66 2.10015 0.00015 0.00000 0.04557 0.04554 2.14570 D67 -2.16457 0.00007 0.00000 0.04513 0.04515 -2.11942 D68 -2.23369 0.00000 0.00000 0.04406 0.04409 -2.18960 D69 -0.07340 0.00015 0.00000 0.05058 0.05058 -0.02282 D70 1.94506 0.00007 0.00000 0.05014 0.05018 1.99524 D71 2.03038 0.00001 0.00000 0.04405 0.04404 2.07442 D72 -2.09252 0.00017 0.00000 0.05057 0.05053 -2.04199 D73 -0.07406 0.00008 0.00000 0.05014 0.05014 -0.02392 D74 1.25447 0.00010 0.00000 -0.02991 -0.02992 1.22454 D75 -0.51011 0.00008 0.00000 -0.02476 -0.02476 -0.53487 D76 3.04807 -0.00001 0.00000 -0.03158 -0.03160 3.01647 D77 -0.91629 0.00004 0.00000 -0.03389 -0.03388 -0.95017 D78 -2.68086 0.00002 0.00000 -0.02873 -0.02872 -2.70958 D79 0.87731 -0.00007 0.00000 -0.03556 -0.03555 0.84176 D80 -2.91465 -0.00005 0.00000 -0.03517 -0.03519 -2.94984 D81 1.60396 -0.00007 0.00000 -0.03001 -0.03002 1.57394 D82 -1.12105 -0.00016 0.00000 -0.03684 -0.03686 -1.15791 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.090951 0.001800 NO RMS Displacement 0.019160 0.001200 NO Predicted change in Energy=-8.861949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720629 -0.696579 -0.860446 2 6 0 -0.715641 0.687031 -0.868538 3 1 0 -0.397179 -1.357997 -1.652498 4 1 0 -0.387593 1.335584 -1.669387 5 6 0 -2.583516 0.006484 0.168471 6 1 0 -3.457752 0.000823 -0.506973 7 1 0 -2.904316 0.014504 1.213613 8 8 0 -1.778915 1.146109 -0.092616 9 8 0 -1.778404 -1.139915 -0.071065 10 6 0 0.794976 -0.707814 1.530272 11 6 0 0.786259 0.703618 1.530177 12 6 0 1.103913 1.365417 0.358033 13 6 0 2.117783 0.781691 -0.604217 14 6 0 2.112911 -0.775631 -0.616099 15 6 0 1.115850 -1.367380 0.358307 16 1 0 0.334938 -1.249987 2.352545 17 1 0 0.317813 1.240591 2.351071 18 1 0 0.961003 2.443575 0.304724 19 1 0 1.957313 1.182629 -1.613976 20 1 0 1.926904 -1.160432 -1.627946 21 1 0 0.982446 -2.446866 0.306553 22 1 0 3.113095 -1.141541 -0.345932 23 1 0 3.113462 1.136735 -0.304660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383642 0.000000 3 H 1.081407 2.213177 0.000000 4 H 2.212461 1.081479 2.693652 0.000000 5 C 2.241275 2.242206 3.155599 3.156945 0.000000 6 H 2.846604 2.849699 3.539171 3.543821 1.104783 7 H 3.094487 3.094826 4.047727 4.048560 1.093298 8 O 2.259431 1.394044 3.257756 2.111370 1.419258 9 O 1.392321 2.259017 2.110988 3.258387 1.421201 10 C 2.830674 3.159406 3.460346 3.976401 3.711998 11 C 3.153782 2.830161 3.972430 3.466196 3.700760 12 C 3.010892 2.296837 3.703038 2.517123 3.934433 13 C 3.210532 2.847300 3.464418 2.778182 4.827028 14 C 2.845154 3.194340 2.777377 3.437901 4.825316 15 C 2.303907 3.013322 2.516482 3.698364 3.950803 16 H 3.426922 3.902708 4.072840 4.835614 3.855680 17 H 3.891636 3.426418 4.826224 4.082977 3.834641 18 H 3.747809 2.696874 4.486349 2.635046 4.303672 19 H 3.357172 2.818861 3.464087 2.350543 5.017924 20 H 2.795291 3.312532 2.332595 3.404220 4.993265 21 H 2.706632 3.753085 2.631896 4.481995 4.330598 22 H 3.893604 4.275045 3.751798 4.488039 5.833862 23 H 4.286046 3.896437 4.512754 3.762899 5.827253 6 7 8 9 10 6 H 0.000000 7 H 1.807456 0.000000 8 O 2.074094 2.062351 0.000000 9 O 2.076418 2.061737 2.286126 0.000000 10 C 4.768462 3.782431 3.563104 3.061580 0.000000 11 C 4.759783 3.767684 3.067470 3.541198 1.411460 12 C 4.839333 4.315424 2.926069 3.842989 2.401640 13 C 5.630790 5.395791 3.946997 4.376881 2.919672 14 C 5.625573 5.398585 4.371890 3.946149 2.519615 15 C 4.851652 4.336230 3.860132 2.934758 1.382566 16 H 4.911809 3.659081 4.023489 3.217486 1.087069 17 H 4.894929 3.630319 3.221304 3.990949 2.167413 18 H 5.113833 4.654799 3.057523 4.526253 3.385378 19 H 5.651995 5.744146 4.034262 4.661584 3.848519 20 H 5.621354 5.726747 4.627145 4.019155 3.385331 21 H 5.135014 4.689139 4.549057 3.077825 2.134698 22 H 6.671354 6.322805 5.406410 4.899215 3.013625 23 H 6.671737 6.306997 4.896979 5.400745 3.484927 11 12 13 14 15 11 C 0.000000 12 C 1.383041 0.000000 13 C 2.516880 1.514791 0.000000 14 C 2.924838 2.559510 1.557375 0.000000 15 C 2.402279 2.732823 2.559068 1.514518 0.000000 16 H 2.167153 3.377830 4.006081 3.492713 2.144898 17 H 1.087037 2.146098 3.490588 4.011436 3.377793 18 H 2.135349 1.088894 2.219498 3.540917 3.814476 19 H 3.389176 2.156507 1.098233 2.203350 3.331742 20 H 3.840507 3.316827 2.203701 1.098410 2.155420 21 H 3.385454 3.814565 3.541479 2.218617 1.088928 22 H 3.512629 3.288953 2.180866 1.098749 2.129776 23 H 2.995010 2.128319 1.098712 2.180651 3.271173 16 17 18 19 20 16 H 0.000000 17 H 2.490637 0.000000 18 H 4.269417 2.459349 0.000000 19 H 4.927779 4.291028 2.502805 0.000000 20 H 4.287969 4.917994 4.202029 2.343300 0.000000 21 H 2.457208 4.268388 4.890489 4.220430 2.507827 22 H 3.874493 4.556532 4.231774 2.888863 1.746701 23 H 4.525193 3.857375 2.590803 1.747311 2.904476 21 22 23 21 H 0.000000 22 H 2.582494 0.000000 23 H 4.213906 2.278649 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 0.758123 0.691203 -0.887904 2 6 0 0.755828 -0.692434 -0.885072 3 1 0 0.455292 1.345664 -1.693767 4 1 0 0.450980 -1.347981 -1.689387 5 6 0 2.593403 0.000065 0.197172 6 1 0 3.485787 0.002114 -0.454129 7 1 0 2.885492 0.000985 1.250729 8 8 0 1.798285 -1.143207 -0.076712 9 8 0 1.793103 1.142911 -0.073451 10 6 0 -0.822365 0.718384 1.460295 11 6 0 -0.811129 -0.692985 1.471717 12 6 0 -1.095401 -1.364703 0.296648 13 6 0 -2.083595 -0.790668 -0.697609 14 6 0 -2.081179 0.766517 -0.721798 15 6 0 -1.112219 1.367980 0.274758 16 1 0 -0.385973 1.267988 2.290485 17 1 0 -0.364368 -1.222484 2.309383 18 1 0 -0.949161 -2.442963 0.255887 19 1 0 -1.894833 -1.199287 -1.699365 20 1 0 -1.868236 1.143645 -1.731221 21 1 0 -0.979376 2.447286 0.218047 22 1 0 -3.089035 1.132556 -0.482025 23 1 0 -3.086464 -1.145316 -0.422573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9557415 0.9985505 0.9267363 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 649.1701523266 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= 0.999996 0.002507 -0.000567 -0.001102 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490573901 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596621 -0.000003635 -0.000069888 2 6 -0.000192979 -0.000027948 0.000065550 3 1 0.000027657 0.000004610 -0.000010939 4 1 -0.000072044 -0.000022211 -0.000045165 5 6 0.000101108 -0.000554468 0.000231862 6 1 0.000078417 -0.000124529 0.000001873 7 1 0.000040618 0.000095658 0.000047241 8 8 0.000296017 0.000413241 -0.000089020 9 8 -0.000739570 0.000249262 -0.000172516 10 6 -0.000025926 0.000085120 0.000155271 11 6 0.000059690 0.000002937 -0.000114189 12 6 -0.000078094 -0.000120944 0.000078919 13 6 -0.000059879 0.000124471 0.000020277 14 6 0.000025863 -0.000100221 -0.000022782 15 6 -0.000022939 -0.000016169 -0.000059873 16 1 -0.000020189 0.000009362 -0.000013570 17 1 -0.000032017 -0.000012169 -0.000011991 18 1 0.000055962 0.000006608 0.000031802 19 1 -0.000029181 -0.000003740 0.000014132 20 1 0.000011546 -0.000042165 0.000007396 21 1 0.000030091 -0.000012021 0.000010934 22 1 -0.000037946 -0.000028025 -0.000014745 23 1 -0.000012826 0.000076979 -0.000040578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000739570 RMS 0.000163934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383972 RMS 0.000066341 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00056 0.00243 0.00333 0.00513 Eigenvalues --- 0.01345 0.01462 0.01499 0.01620 0.02291 Eigenvalues --- 0.02388 0.02528 0.02884 0.03191 0.03528 Eigenvalues --- 0.03620 0.04080 0.04362 0.04643 0.05178 Eigenvalues --- 0.05189 0.05480 0.07017 0.07200 0.07490 Eigenvalues --- 0.07504 0.07955 0.08524 0.09107 0.09473 Eigenvalues --- 0.09630 0.10308 0.10660 0.10970 0.11809 Eigenvalues --- 0.11868 0.12625 0.14566 0.18592 0.18978 Eigenvalues --- 0.23057 0.25512 0.25737 0.25891 0.28658 Eigenvalues --- 0.29085 0.29883 0.30415 0.31510 0.31909 Eigenvalues --- 0.31984 0.32783 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38020 0.38792 0.39343 Eigenvalues --- 0.41530 0.41581 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56921 -0.56137 -0.17221 0.16930 0.15525 D23 R1 D45 D3 D51 1 -0.15268 0.12154 0.11766 -0.11575 -0.11575 RFO step: Lambda0=8.746132790D-08 Lambda=-2.31793317D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01010522 RMS(Int)= 0.00006524 Iteration 2 RMS(Cart)= 0.00009054 RMS(Int)= 0.00001702 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61470 0.00000 0.00000 -0.00026 -0.00028 2.61443 R2 2.04356 0.00001 0.00000 0.00001 0.00001 2.04357 R3 2.63110 0.00030 0.00000 0.00167 0.00166 2.63277 R4 4.35375 -0.00004 0.00000 -0.00633 -0.00633 4.34742 R5 2.04370 0.00000 0.00000 -0.00009 -0.00009 2.04361 R6 2.63436 -0.00009 0.00000 -0.00246 -0.00245 2.63191 R7 4.34039 -0.00006 0.00000 0.00794 0.00794 4.34833 R8 2.08774 -0.00006 0.00000 -0.00031 -0.00031 2.08743 R9 2.06603 0.00003 0.00000 0.00030 0.00030 2.06634 R10 2.68201 0.00034 0.00000 0.00316 0.00318 2.68519 R11 2.68568 -0.00038 0.00000 -0.00260 -0.00260 2.68308 R12 2.66727 -0.00003 0.00000 -0.00016 -0.00016 2.66711 R13 2.61267 0.00013 0.00000 0.00044 0.00044 2.61311 R14 2.05426 -0.00001 0.00000 0.00000 0.00000 2.05427 R15 2.61357 -0.00009 0.00000 -0.00057 -0.00057 2.61300 R16 2.05420 0.00000 0.00000 0.00004 0.00004 2.05424 R17 2.86254 -0.00006 0.00000 -0.00031 -0.00031 2.86223 R18 2.05771 0.00000 0.00000 0.00006 0.00006 2.05777 R19 2.94301 0.00015 0.00000 0.00041 0.00041 2.94342 R20 2.07536 -0.00001 0.00000 0.00015 0.00015 2.07551 R21 2.07626 0.00000 0.00000 0.00004 0.00004 2.07631 R22 2.86202 -0.00002 0.00000 0.00037 0.00037 2.86240 R23 2.07569 0.00001 0.00000 -0.00015 -0.00015 2.07555 R24 2.07633 -0.00003 0.00000 -0.00006 -0.00006 2.07627 R25 2.05778 0.00001 0.00000 0.00001 0.00001 2.05778 A1 2.22214 0.00001 0.00000 -0.00086 -0.00087 2.22127 A2 1.90124 -0.00009 0.00000 -0.00028 -0.00031 1.90093 A3 1.86646 0.00003 0.00000 0.00209 0.00206 1.86851 A4 2.03503 0.00004 0.00000 -0.00212 -0.00211 2.03292 A5 1.54174 0.00002 0.00000 0.00425 0.00427 1.54601 A6 1.78540 0.00004 0.00000 -0.00069 -0.00066 1.78474 A7 2.22069 -0.00004 0.00000 0.00005 0.00005 2.22074 A8 1.90001 0.00009 0.00000 0.00158 0.00156 1.90158 A9 1.87034 -0.00002 0.00000 -0.00201 -0.00205 1.86829 A10 2.03313 -0.00003 0.00000 0.00021 0.00022 2.03335 A11 1.54882 0.00006 0.00000 -0.00253 -0.00252 1.54631 A12 1.78209 -0.00010 0.00000 0.00134 0.00138 1.78347 A13 1.93082 0.00005 0.00000 -0.00037 -0.00037 1.93045 A14 1.91799 0.00002 0.00000 0.00030 0.00031 1.91830 A15 1.91889 -0.00017 0.00000 -0.00105 -0.00104 1.91785 A16 1.91380 -0.00005 0.00000 -0.00245 -0.00244 1.91135 A17 1.91056 0.00008 0.00000 0.00227 0.00229 1.91285 A18 1.87082 0.00006 0.00000 0.00135 0.00130 1.87213 A19 1.84457 -0.00008 0.00000 0.00108 0.00103 1.84559 A20 1.84325 0.00006 0.00000 0.00326 0.00316 1.84641 A21 2.06966 -0.00003 0.00000 -0.00068 -0.00070 2.06896 A22 2.08998 0.00001 0.00000 0.00028 0.00028 2.09027 A23 2.09610 0.00002 0.00000 0.00052 0.00053 2.09663 A24 2.06819 0.00004 0.00000 0.00081 0.00080 2.06899 A25 2.09045 -0.00003 0.00000 -0.00036 -0.00035 2.09010 A26 2.09742 -0.00002 0.00000 -0.00076 -0.00075 2.09667 A27 1.70047 0.00002 0.00000 -0.00264 -0.00263 1.69784 A28 1.64805 -0.00003 0.00000 -0.00355 -0.00357 1.64449 A29 1.73385 0.00000 0.00000 0.00269 0.00270 1.73654 A30 2.10331 0.00003 0.00000 0.00276 0.00274 2.10605 A31 2.07732 -0.00001 0.00000 -0.00046 -0.00045 2.07687 A32 2.02450 -0.00003 0.00000 -0.00079 -0.00077 2.02372 A33 1.96935 0.00001 0.00000 -0.00010 -0.00016 1.96919 A34 1.92366 -0.00002 0.00000 -0.00082 -0.00080 1.92286 A35 1.88476 -0.00002 0.00000 0.00107 0.00109 1.88585 A36 1.93648 0.00001 0.00000 0.00013 0.00014 1.93662 A37 1.90503 0.00003 0.00000 0.00050 0.00052 1.90555 A38 1.83913 -0.00001 0.00000 -0.00077 -0.00078 1.83834 A39 1.96910 -0.00005 0.00000 0.00017 0.00011 1.96921 A40 1.93678 0.00005 0.00000 -0.00018 -0.00016 1.93662 A41 1.90529 0.00003 0.00000 0.00031 0.00033 1.90562 A42 1.92230 -0.00001 0.00000 0.00027 0.00029 1.92259 A43 1.88700 0.00000 0.00000 -0.00089 -0.00087 1.88613 A44 1.83795 -0.00002 0.00000 0.00030 0.00029 1.83825 A45 1.69564 -0.00001 0.00000 0.00273 0.00273 1.69837 A46 1.64152 -0.00004 0.00000 0.00210 0.00208 1.64361 A47 1.73740 0.00003 0.00000 -0.00109 -0.00108 1.73633 A48 2.10804 0.00002 0.00000 -0.00177 -0.00178 2.10625 A49 2.07691 0.00000 0.00000 0.00004 0.00004 2.07694 A50 2.02351 -0.00001 0.00000 0.00015 0.00016 2.02367 D1 0.00063 0.00000 0.00000 0.00033 0.00033 0.00096 D2 2.59067 0.00003 0.00000 0.00409 0.00409 2.59476 D3 -1.77749 -0.00005 0.00000 0.00540 0.00540 -1.77208 D4 -2.59897 0.00007 0.00000 0.00745 0.00745 -2.59153 D5 -0.00894 0.00011 0.00000 0.01121 0.01120 0.00227 D6 1.90609 0.00003 0.00000 0.01251 0.01252 1.91861 D7 1.76668 0.00006 0.00000 0.00738 0.00737 1.77405 D8 -1.92647 0.00009 0.00000 0.01114 0.01113 -1.91535 D9 -0.01144 0.00002 0.00000 0.01244 0.01244 0.00100 D10 0.21047 -0.00012 0.00000 -0.01919 -0.01920 0.19127 D11 -2.45449 -0.00005 0.00000 -0.01330 -0.01331 -2.46780 D12 2.18194 -0.00011 0.00000 -0.01728 -0.01732 2.16462 D13 1.00662 -0.00004 0.00000 -0.01091 -0.01093 0.99570 D14 -1.11802 -0.00005 0.00000 -0.00995 -0.00995 -1.12798 D15 3.12023 -0.00004 0.00000 -0.01040 -0.01041 3.10982 D16 -3.03042 -0.00001 0.00000 -0.00984 -0.00984 -3.04026 D17 1.12812 -0.00002 0.00000 -0.00888 -0.00887 1.11925 D18 -0.91681 -0.00001 0.00000 -0.00932 -0.00932 -0.92614 D19 -0.99050 0.00003 0.00000 -0.01109 -0.01107 -1.00157 D20 -3.11515 0.00002 0.00000 -0.01013 -0.01010 -3.12525 D21 1.12311 0.00004 0.00000 -0.01058 -0.01056 1.11255 D22 -0.19672 0.00002 0.00000 0.00208 0.00207 -0.19465 D23 2.45996 0.00004 0.00000 0.00527 0.00526 2.46521 D24 -2.17055 0.00005 0.00000 0.00312 0.00314 -2.16741 D25 -0.98673 -0.00002 0.00000 -0.01084 -0.01083 -0.99756 D26 1.13517 0.00001 0.00000 -0.00918 -0.00918 1.12599 D27 -3.10120 -0.00002 0.00000 -0.01032 -0.01032 -3.11151 D28 3.04839 0.00001 0.00000 -0.00949 -0.00949 3.03889 D29 -1.11290 0.00004 0.00000 -0.00783 -0.00784 -1.12074 D30 0.93392 0.00000 0.00000 -0.00898 -0.00898 0.92494 D31 1.00905 0.00003 0.00000 -0.00925 -0.00926 0.99979 D32 3.13095 0.00007 0.00000 -0.00759 -0.00761 3.12334 D33 -1.10541 0.00003 0.00000 -0.00873 -0.00875 -1.11416 D34 -1.75923 0.00008 0.00000 -0.01373 -0.01373 -1.77296 D35 2.39803 0.00003 0.00000 -0.01188 -0.01189 2.38615 D36 0.32555 -0.00007 0.00000 -0.01403 -0.01403 0.31153 D37 1.75340 0.00010 0.00000 0.02113 0.02112 1.77451 D38 -2.40538 0.00011 0.00000 0.02146 0.02147 -2.38392 D39 -0.33081 0.00013 0.00000 0.02055 0.02055 -0.31026 D40 -0.00390 0.00001 0.00000 0.00388 0.00388 -0.00002 D41 2.89010 0.00000 0.00000 0.00241 0.00241 2.89251 D42 -2.89630 0.00002 0.00000 0.00331 0.00331 -2.89298 D43 -0.00229 0.00001 0.00000 0.00184 0.00184 -0.00045 D44 -1.15029 0.00003 0.00000 -0.00223 -0.00221 -1.15250 D45 0.57882 -0.00002 0.00000 0.00157 0.00156 0.58038 D46 -2.98478 0.00000 0.00000 -0.00262 -0.00262 -2.98740 D47 1.74121 0.00002 0.00000 -0.00169 -0.00168 1.73953 D48 -2.81287 -0.00003 0.00000 0.00210 0.00209 -2.81078 D49 -0.09329 -0.00002 0.00000 -0.00208 -0.00209 -0.09537 D50 1.15484 0.00000 0.00000 -0.00221 -0.00223 1.15261 D51 -0.58394 0.00001 0.00000 0.00299 0.00300 -0.58094 D52 2.98820 0.00002 0.00000 -0.00078 -0.00078 2.98742 D53 -1.73815 0.00001 0.00000 -0.00080 -0.00081 -1.73896 D54 2.80626 0.00002 0.00000 0.00440 0.00442 2.81067 D55 0.09521 0.00003 0.00000 0.00064 0.00064 0.09585 D56 -1.20129 -0.00003 0.00000 -0.01115 -0.01114 -1.21243 D57 0.97425 -0.00002 0.00000 -0.01169 -0.01169 0.96256 D58 2.97478 -0.00006 0.00000 -0.01245 -0.01243 2.96235 D59 0.56695 -0.00002 0.00000 -0.01590 -0.01591 0.55104 D60 2.74249 -0.00001 0.00000 -0.01644 -0.01645 2.72604 D61 -1.54017 -0.00004 0.00000 -0.01720 -0.01720 -1.55737 D62 -2.99277 -0.00002 0.00000 -0.01220 -0.01220 -3.00496 D63 -0.81722 -0.00001 0.00000 -0.01274 -0.01274 -0.82997 D64 1.18331 -0.00004 0.00000 -0.01350 -0.01349 1.16982 D65 -0.02108 0.00001 0.00000 0.02003 0.02003 -0.00105 D66 2.14570 0.00000 0.00000 0.02038 0.02037 2.16606 D67 -2.11942 0.00002 0.00000 0.02082 0.02082 -2.09860 D68 -2.18960 0.00002 0.00000 0.02109 0.02109 -2.16850 D69 -0.02282 0.00000 0.00000 0.02143 0.02143 -0.00139 D70 1.99524 0.00002 0.00000 0.02188 0.02189 2.01713 D71 2.07442 0.00000 0.00000 0.02166 0.02166 2.09608 D72 -2.04199 -0.00001 0.00000 0.02200 0.02200 -2.01999 D73 -0.02392 0.00001 0.00000 0.02245 0.02245 -0.00147 D74 1.22454 -0.00001 0.00000 -0.01028 -0.01030 1.21425 D75 -0.53487 0.00002 0.00000 -0.01447 -0.01447 -0.54934 D76 3.01647 0.00001 0.00000 -0.01040 -0.01041 3.00607 D77 -0.95017 -0.00002 0.00000 -0.01038 -0.01038 -0.96056 D78 -2.70958 0.00000 0.00000 -0.01457 -0.01456 -2.72414 D79 0.84176 -0.00001 0.00000 -0.01050 -0.01049 0.83126 D80 -2.94984 0.00000 0.00000 -0.01039 -0.01040 -2.96024 D81 1.57394 0.00003 0.00000 -0.01458 -0.01458 1.55936 D82 -1.15791 0.00002 0.00000 -0.01051 -0.01051 -1.16842 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.041095 0.001800 NO RMS Displacement 0.010111 0.001200 NO Predicted change in Energy=-1.169259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716553 -0.691576 -0.869415 2 6 0 -0.717327 0.691918 -0.868561 3 1 0 -0.388951 -1.345764 -1.665760 4 1 0 -0.391088 1.347016 -1.664747 5 6 0 -2.579914 -0.001257 0.172164 6 1 0 -3.463818 -0.000335 -0.490327 7 1 0 -2.885806 -0.001895 1.221966 8 8 0 -1.778919 1.143182 -0.088094 9 8 0 -1.779985 -1.144285 -0.091486 10 6 0 0.786614 -0.705463 1.529433 11 6 0 0.786714 0.705913 1.529498 12 6 0 1.108677 1.366672 0.358300 13 6 0 2.115831 0.779118 -0.608402 14 6 0 2.115165 -0.778472 -0.609148 15 6 0 1.108474 -1.366153 0.358098 16 1 0 0.320277 -1.245110 2.349819 17 1 0 0.320044 1.245387 2.349794 18 1 0 0.971430 2.445654 0.306116 19 1 0 1.944521 1.172566 -1.619414 20 1 0 1.942112 -1.170808 -1.620315 21 1 0 0.971090 -2.445113 0.305697 22 1 0 3.112769 -1.140076 -0.324186 23 1 0 3.113365 1.139532 -0.321617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383495 0.000000 3 H 1.081411 2.212579 0.000000 4 H 2.212315 1.081432 2.692781 0.000000 5 C 2.243555 2.243397 3.160060 3.159595 0.000000 6 H 2.858144 2.857532 3.556210 3.554755 1.104619 7 H 3.091147 3.090951 4.047126 4.046762 1.093459 8 O 2.259518 1.392748 3.258204 2.110322 1.420939 9 O 1.393199 2.259365 2.110428 3.257416 1.419827 10 C 2.830932 3.156721 3.464274 3.975228 3.697511 11 C 3.157145 2.830728 3.975077 3.464308 3.698192 12 C 3.012496 2.301037 3.700948 2.518413 3.938474 13 C 3.202103 2.846413 3.450661 2.779032 4.823721 14 C 2.844981 3.201929 2.776480 3.451563 4.822683 15 C 2.300558 3.012292 2.517677 3.701604 3.937222 16 H 3.427081 3.897008 4.078972 4.831345 3.834117 17 H 3.897392 3.426409 4.831295 4.078306 3.834834 18 H 3.751449 2.703212 4.484839 2.635861 4.314784 19 H 3.334493 2.807176 3.433544 2.342554 5.005809 20 H 2.803928 3.332791 2.338061 3.432962 5.002954 21 H 2.702576 3.751079 2.635322 4.485356 4.312758 22 H 3.893858 4.280442 3.755552 4.501083 5.826655 23 H 4.280340 3.895344 4.499959 3.758755 5.827404 6 7 8 9 10 6 H 0.000000 7 H 1.807221 0.000000 8 O 2.075646 2.062196 0.000000 9 O 2.074365 2.062293 2.287469 0.000000 10 C 4.758446 3.751828 3.551878 3.067144 0.000000 11 C 4.758729 3.752728 3.064356 3.555103 1.411376 12 C 4.847328 4.309848 2.930431 3.853774 2.401878 13 C 5.635066 5.382991 3.946181 4.375392 2.922522 14 C 5.634240 5.381985 4.373573 3.946388 2.518712 15 C 4.846766 4.308334 3.851349 2.931646 1.382799 16 H 4.892369 3.618923 4.006742 3.221992 1.087070 17 H 4.892415 3.620108 3.218601 4.010050 2.167139 18 H 5.127242 4.659136 3.068592 4.540488 3.385292 19 H 5.648068 5.725806 4.026141 4.644815 3.844864 20 H 5.645437 5.723085 4.642017 4.023931 3.387128 21 H 5.126305 4.656663 4.538004 3.068928 2.134934 22 H 6.676684 6.298328 5.403482 4.898286 3.005959 23 H 6.677357 6.298853 4.897855 5.404965 3.499166 11 12 13 14 15 11 C 0.000000 12 C 1.382739 0.000000 13 C 2.518438 1.514626 0.000000 14 C 2.922668 2.559417 1.557590 0.000000 15 C 2.401909 2.732825 2.559507 1.514715 0.000000 16 H 2.167252 3.377740 4.009063 3.492114 2.145428 17 H 1.087059 2.145390 3.491873 4.009214 3.377664 18 H 2.134827 1.088927 2.218860 3.541303 3.814624 19 H 3.387319 2.155845 1.098314 2.203702 3.324849 20 H 3.844262 3.323904 2.203714 1.098332 2.155743 21 H 3.385357 3.814630 3.541422 2.218906 1.088932 22 H 3.500622 3.281152 2.181277 1.098715 2.129277 23 H 3.004656 2.129003 1.098735 2.181242 3.280252 16 17 18 19 20 16 H 0.000000 17 H 2.490497 0.000000 18 H 4.268778 2.457960 0.000000 19 H 4.923224 4.289387 2.505059 0.000000 20 H 4.289270 4.922485 4.210956 2.343375 0.000000 21 H 2.458048 4.268721 4.890767 4.212033 2.505246 22 H 3.867731 4.543117 4.223751 2.896676 1.746807 23 H 4.541412 3.866559 2.586095 1.746872 2.897606 21 22 23 21 H 0.000000 22 H 2.585858 0.000000 23 H 4.222859 2.279609 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 0.755949 0.692949 -0.888017 2 6 0 0.755987 -0.690545 -0.889953 3 1 0 0.451045 1.348928 -1.691868 4 1 0 0.451768 -1.343849 -1.696266 5 6 0 2.589146 -0.000532 0.203775 6 1 0 3.491202 -0.000624 -0.433780 7 1 0 2.865608 -0.002186 1.261707 8 8 0 1.795142 -1.143987 -0.081069 9 8 0 1.797478 1.143481 -0.079784 10 6 0 -0.813602 0.702858 1.467951 11 6 0 -0.814430 -0.708515 1.465146 12 6 0 -1.103907 -1.366728 0.284076 13 6 0 -2.083375 -0.776650 -0.709173 14 6 0 -2.081887 0.780937 -0.706737 15 6 0 -1.102293 1.366092 0.289430 16 1 0 -0.370075 1.240583 2.302131 17 1 0 -0.371123 -1.249908 2.297054 18 1 0 -0.965812 -2.445680 0.233552 19 1 0 -1.884107 -1.168157 -1.715805 20 1 0 -1.880467 1.175212 -1.711879 21 1 0 -0.962943 2.445076 0.243078 22 1 0 -3.086872 1.142535 -0.449004 23 1 0 -3.088712 -1.137072 -0.451083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9541594 0.9990964 0.9273767 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 649.1791434665 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= 0.999990 -0.004426 -0.000203 0.001093 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584943 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.000130351 0.000028540 0.000043290 2 6 0.000246693 0.000010983 -0.000050165 3 1 -0.000032658 0.000017466 -0.000021395 4 1 0.000038172 0.000012729 0.000016502 5 6 -0.000014004 0.000372901 0.000094305 6 1 0.000017963 0.000063630 0.000010531 7 1 -0.000007305 -0.000047979 0.000020676 8 8 -0.000339885 -0.000213408 -0.000077141 9 8 0.000216049 -0.000245467 -0.000033171 10 6 0.000023746 -0.000043808 -0.000022090 11 6 -0.000018183 0.000023060 0.000012634 12 6 0.000016649 0.000002498 -0.000002807 13 6 -0.000000732 0.000016932 0.000012822 14 6 -0.000015419 -0.000043157 0.000020144 15 6 -0.000007110 0.000032714 -0.000023761 16 1 0.000005726 0.000000453 0.000000944 17 1 0.000014151 0.000009148 0.000006923 18 1 -0.000006693 -0.000001661 -0.000011542 19 1 -0.000008604 0.000007909 0.000006132 20 1 0.000008611 -0.000004423 0.000005759 21 1 0.000001850 0.000003516 -0.000001581 22 1 -0.000004032 -0.000010212 0.000005877 23 1 -0.000004635 0.000007636 -0.000012887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372901 RMS 0.000087439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254687 RMS 0.000034789 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03883 0.00031 0.00228 0.00342 0.00517 Eigenvalues --- 0.01345 0.01461 0.01499 0.01620 0.02291 Eigenvalues --- 0.02403 0.02530 0.02880 0.03188 0.03536 Eigenvalues --- 0.03623 0.04080 0.04362 0.04644 0.05168 Eigenvalues --- 0.05190 0.05478 0.06884 0.07201 0.07477 Eigenvalues --- 0.07504 0.07957 0.08525 0.09083 0.09497 Eigenvalues --- 0.09621 0.10321 0.10659 0.10975 0.11809 Eigenvalues --- 0.11868 0.12636 0.14567 0.18597 0.18960 Eigenvalues --- 0.23088 0.25511 0.25776 0.25892 0.28660 Eigenvalues --- 0.29150 0.29884 0.30415 0.31510 0.31908 Eigenvalues --- 0.31981 0.32785 0.34006 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38040 0.38793 0.39357 Eigenvalues --- 0.41535 0.41584 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56743 -0.56239 -0.17388 0.16952 0.15342 D23 R1 D45 D51 D3 1 -0.14979 0.12146 0.11725 -0.11616 -0.11577 RFO step: Lambda0=1.109645896D-09 Lambda=-4.24929739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00447592 RMS(Int)= 0.00001330 Iteration 2 RMS(Cart)= 0.00001679 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61443 -0.00001 0.00000 -0.00023 -0.00024 2.61419 R2 2.04357 0.00000 0.00000 0.00008 0.00008 2.04366 R3 2.63277 -0.00003 0.00000 -0.00050 -0.00050 2.63227 R4 4.34742 0.00001 0.00000 -0.00368 -0.00368 4.34374 R5 2.04361 0.00001 0.00000 -0.00015 -0.00015 2.04346 R6 2.63191 0.00014 0.00000 0.00014 0.00014 2.63206 R7 4.34833 0.00000 0.00000 0.00428 0.00428 4.35261 R8 2.08743 -0.00002 0.00000 -0.00015 -0.00015 2.08728 R9 2.06634 0.00002 0.00000 0.00022 0.00022 2.06656 R10 2.68519 -0.00022 0.00000 -0.00174 -0.00174 2.68344 R11 2.68308 0.00025 0.00000 0.00225 0.00225 2.68534 R12 2.66711 0.00003 0.00000 0.00011 0.00011 2.66722 R13 2.61311 -0.00002 0.00000 0.00010 0.00010 2.61321 R14 2.05427 0.00000 0.00000 -0.00002 -0.00002 2.05425 R15 2.61300 0.00001 0.00000 -0.00012 -0.00012 2.61288 R16 2.05424 0.00000 0.00000 0.00006 0.00006 2.05430 R17 2.86223 -0.00002 0.00000 -0.00002 -0.00002 2.86221 R18 2.05777 0.00000 0.00000 0.00002 0.00002 2.05779 R19 2.94342 0.00003 0.00000 0.00017 0.00018 2.94359 R20 2.07551 0.00000 0.00000 0.00010 0.00010 2.07561 R21 2.07631 0.00000 0.00000 -0.00003 -0.00003 2.07628 R22 2.86240 -0.00003 0.00000 -0.00015 -0.00015 2.86225 R23 2.07555 -0.00001 0.00000 -0.00011 -0.00011 2.07544 R24 2.07627 0.00000 0.00000 0.00002 0.00002 2.07629 R25 2.05778 0.00000 0.00000 -0.00002 -0.00002 2.05776 A1 2.22127 -0.00002 0.00000 -0.00144 -0.00144 2.21983 A2 1.90093 0.00004 0.00000 0.00082 0.00082 1.90175 A3 1.86851 -0.00001 0.00000 0.00088 0.00087 1.86939 A4 2.03292 -0.00001 0.00000 -0.00038 -0.00038 2.03254 A5 1.54601 0.00001 0.00000 0.00234 0.00234 1.54835 A6 1.78474 -0.00002 0.00000 -0.00178 -0.00177 1.78296 A7 2.22074 0.00002 0.00000 0.00120 0.00120 2.22194 A8 1.90158 -0.00005 0.00000 -0.00026 -0.00026 1.90132 A9 1.86829 0.00002 0.00000 -0.00088 -0.00088 1.86741 A10 2.03335 0.00002 0.00000 -0.00035 -0.00035 2.03301 A11 1.54631 -0.00001 0.00000 -0.00231 -0.00231 1.54400 A12 1.78347 0.00004 0.00000 0.00247 0.00247 1.78595 A13 1.93045 0.00000 0.00000 -0.00045 -0.00045 1.93000 A14 1.91830 -0.00006 0.00000 -0.00045 -0.00045 1.91785 A15 1.91785 0.00004 0.00000 0.00032 0.00033 1.91818 A16 1.91135 0.00006 0.00000 0.00132 0.00132 1.91268 A17 1.91285 -0.00001 0.00000 -0.00112 -0.00112 1.91173 A18 1.87213 -0.00002 0.00000 0.00041 0.00040 1.87252 A19 1.84559 0.00008 0.00000 0.00196 0.00194 1.84754 A20 1.84641 -0.00003 0.00000 0.00043 0.00041 1.84682 A21 2.06896 0.00000 0.00000 -0.00032 -0.00032 2.06864 A22 2.09027 0.00000 0.00000 -0.00005 -0.00005 2.09021 A23 2.09663 0.00000 0.00000 0.00032 0.00032 2.09695 A24 2.06899 -0.00001 0.00000 0.00025 0.00025 2.06924 A25 2.09010 0.00001 0.00000 0.00019 0.00019 2.09029 A26 2.09667 0.00000 0.00000 -0.00026 -0.00025 2.09641 A27 1.69784 0.00000 0.00000 -0.00068 -0.00067 1.69717 A28 1.64449 -0.00001 0.00000 -0.00261 -0.00261 1.64188 A29 1.73654 0.00000 0.00000 0.00058 0.00058 1.73713 A30 2.10605 0.00000 0.00000 0.00119 0.00118 2.10723 A31 2.07687 0.00000 0.00000 0.00015 0.00015 2.07701 A32 2.02372 0.00000 0.00000 -0.00021 -0.00021 2.02352 A33 1.96919 0.00000 0.00000 0.00000 -0.00002 1.96918 A34 1.92286 0.00000 0.00000 -0.00059 -0.00059 1.92227 A35 1.88585 0.00000 0.00000 0.00073 0.00073 1.88658 A36 1.93662 0.00000 0.00000 0.00012 0.00013 1.93675 A37 1.90555 0.00001 0.00000 0.00017 0.00018 1.90573 A38 1.83834 0.00000 0.00000 -0.00043 -0.00043 1.83791 A39 1.96921 0.00000 0.00000 -0.00005 -0.00007 1.96914 A40 1.93662 0.00000 0.00000 -0.00007 -0.00007 1.93655 A41 1.90562 0.00001 0.00000 0.00000 0.00001 1.90563 A42 1.92259 0.00000 0.00000 0.00055 0.00056 1.92315 A43 1.88613 -0.00001 0.00000 -0.00073 -0.00072 1.88541 A44 1.83825 0.00000 0.00000 0.00029 0.00029 1.83854 A45 1.69837 0.00001 0.00000 0.00117 0.00117 1.69954 A46 1.64361 0.00000 0.00000 0.00249 0.00249 1.64609 A47 1.73633 0.00000 0.00000 -0.00068 -0.00068 1.73565 A48 2.10625 0.00000 0.00000 -0.00128 -0.00129 2.10496 A49 2.07694 0.00000 0.00000 -0.00018 -0.00018 2.07676 A50 2.02367 -0.00001 0.00000 0.00021 0.00022 2.02389 D1 0.00096 -0.00001 0.00000 -0.00400 -0.00400 -0.00304 D2 2.59476 -0.00004 0.00000 -0.00304 -0.00304 2.59172 D3 -1.77208 -0.00001 0.00000 -0.00073 -0.00073 -1.77281 D4 -2.59153 -0.00002 0.00000 -0.00206 -0.00205 -2.59358 D5 0.00227 -0.00006 0.00000 -0.00109 -0.00109 0.00117 D6 1.91861 -0.00003 0.00000 0.00121 0.00122 1.91983 D7 1.77405 -0.00001 0.00000 -0.00080 -0.00080 1.77325 D8 -1.91535 -0.00004 0.00000 0.00016 0.00016 -1.91518 D9 0.00100 -0.00001 0.00000 0.00247 0.00247 0.00347 D10 0.19127 0.00000 0.00000 -0.00479 -0.00479 0.18649 D11 -2.46780 0.00000 0.00000 -0.00265 -0.00265 -2.47044 D12 2.16462 -0.00001 0.00000 -0.00432 -0.00432 2.16030 D13 0.99570 0.00001 0.00000 -0.00209 -0.00209 0.99361 D14 -1.12798 0.00001 0.00000 -0.00146 -0.00146 -1.12943 D15 3.10982 0.00002 0.00000 -0.00213 -0.00213 3.10769 D16 -3.04026 -0.00001 0.00000 -0.00256 -0.00256 -3.04282 D17 1.11925 -0.00001 0.00000 -0.00193 -0.00193 1.11733 D18 -0.92614 -0.00001 0.00000 -0.00260 -0.00260 -0.92873 D19 -1.00157 -0.00002 0.00000 -0.00255 -0.00255 -1.00413 D20 -3.12525 -0.00002 0.00000 -0.00193 -0.00192 -3.12717 D21 1.11255 -0.00002 0.00000 -0.00259 -0.00259 1.10996 D22 -0.19465 0.00005 0.00000 0.00614 0.00614 -0.18851 D23 2.46521 0.00002 0.00000 0.00753 0.00753 2.47274 D24 -2.16741 0.00003 0.00000 0.00607 0.00608 -2.16133 D25 -0.99756 0.00001 0.00000 -0.00194 -0.00194 -0.99950 D26 1.12599 0.00001 0.00000 -0.00134 -0.00135 1.12464 D27 -3.11151 0.00001 0.00000 -0.00205 -0.00205 -3.11357 D28 3.03889 0.00000 0.00000 -0.00217 -0.00217 3.03672 D29 -1.12074 0.00000 0.00000 -0.00157 -0.00158 -1.12232 D30 0.92494 0.00000 0.00000 -0.00228 -0.00228 0.92266 D31 0.99979 -0.00002 0.00000 -0.00148 -0.00148 0.99831 D32 3.12334 -0.00003 0.00000 -0.00088 -0.00089 3.12245 D33 -1.11416 -0.00002 0.00000 -0.00159 -0.00160 -1.11575 D34 -1.77296 -0.00005 0.00000 -0.00954 -0.00953 -1.78249 D35 2.38615 -0.00005 0.00000 -0.00954 -0.00954 2.37661 D36 0.31153 -0.00005 0.00000 -0.00916 -0.00916 0.30237 D37 1.77451 -0.00004 0.00000 0.00857 0.00857 1.78308 D38 -2.38392 -0.00003 0.00000 0.00749 0.00749 -2.37642 D39 -0.31026 0.00003 0.00000 0.00869 0.00869 -0.30157 D40 -0.00002 0.00000 0.00000 0.00088 0.00088 0.00086 D41 2.89251 0.00000 0.00000 0.00169 0.00169 2.89420 D42 -2.89298 0.00000 0.00000 0.00107 0.00107 -2.89192 D43 -0.00045 0.00000 0.00000 0.00187 0.00187 0.00142 D44 -1.15250 0.00000 0.00000 -0.00097 -0.00097 -1.15347 D45 0.58038 0.00001 0.00000 0.00241 0.00241 0.58279 D46 -2.98740 0.00000 0.00000 -0.00084 -0.00084 -2.98824 D47 1.73953 0.00000 0.00000 -0.00121 -0.00121 1.73831 D48 -2.81078 0.00001 0.00000 0.00217 0.00217 -2.80861 D49 -0.09537 0.00000 0.00000 -0.00108 -0.00108 -0.09645 D50 1.15261 -0.00001 0.00000 -0.00127 -0.00127 1.15134 D51 -0.58094 0.00000 0.00000 0.00197 0.00197 -0.57897 D52 2.98742 -0.00001 0.00000 -0.00095 -0.00095 2.98647 D53 -1.73896 -0.00001 0.00000 -0.00215 -0.00215 -1.74111 D54 2.81067 -0.00001 0.00000 0.00110 0.00110 2.81177 D55 0.09585 -0.00001 0.00000 -0.00183 -0.00183 0.09402 D56 -1.21243 0.00000 0.00000 -0.00604 -0.00604 -1.21847 D57 0.96256 0.00000 0.00000 -0.00633 -0.00633 0.95623 D58 2.96235 0.00000 0.00000 -0.00675 -0.00675 2.95560 D59 0.55104 0.00000 0.00000 -0.00822 -0.00822 0.54282 D60 2.72604 0.00000 0.00000 -0.00852 -0.00852 2.71752 D61 -1.55737 0.00000 0.00000 -0.00893 -0.00893 -1.56630 D62 -3.00496 0.00001 0.00000 -0.00531 -0.00531 -3.01027 D63 -0.82997 0.00001 0.00000 -0.00561 -0.00561 -0.83557 D64 1.16982 0.00000 0.00000 -0.00602 -0.00602 1.16379 D65 -0.00105 0.00000 0.00000 0.01071 0.01071 0.00966 D66 2.16606 0.00000 0.00000 0.01134 0.01134 2.17741 D67 -2.09860 0.00000 0.00000 0.01166 0.01166 -2.08694 D68 -2.16850 0.00001 0.00000 0.01140 0.01140 -2.15710 D69 -0.00139 0.00001 0.00000 0.01204 0.01204 0.01065 D70 2.01713 0.00001 0.00000 0.01235 0.01236 2.02949 D71 2.09608 0.00000 0.00000 0.01175 0.01175 2.10783 D72 -2.01999 0.00000 0.00000 0.01238 0.01238 -2.00761 D73 -0.00147 0.00001 0.00000 0.01270 0.01270 0.01123 D74 1.21425 0.00000 0.00000 -0.00597 -0.00597 1.20828 D75 -0.54934 -0.00001 0.00000 -0.00864 -0.00864 -0.55798 D76 3.00607 0.00000 0.00000 -0.00541 -0.00541 3.00066 D77 -0.96056 0.00000 0.00000 -0.00626 -0.00625 -0.96681 D78 -2.72414 -0.00001 0.00000 -0.00893 -0.00893 -2.73307 D79 0.83126 0.00000 0.00000 -0.00569 -0.00569 0.82557 D80 -2.96024 0.00001 0.00000 -0.00649 -0.00650 -2.96674 D81 1.55936 0.00000 0.00000 -0.00917 -0.00917 1.55019 D82 -1.16842 0.00001 0.00000 -0.00593 -0.00594 -1.17436 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.022144 0.001800 NO RMS Displacement 0.004475 0.001200 NO Predicted change in Energy=-2.129156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715549 -0.689828 -0.872678 2 6 0 -0.717533 0.693538 -0.869957 3 1 0 -0.387696 -1.341438 -1.671093 4 1 0 -0.389700 1.350976 -1.663446 5 6 0 -2.578463 -0.002409 0.173967 6 1 0 -3.467327 -0.001321 -0.481721 7 1 0 -2.876854 -0.005843 1.226042 8 8 0 -1.781360 1.142505 -0.091074 9 8 0 -1.778921 -1.145506 -0.096876 10 6 0 0.783268 -0.705602 1.528448 11 6 0 0.786536 0.705828 1.529499 12 6 0 1.110343 1.366956 0.359095 13 6 0 2.114440 0.778304 -0.610100 14 6 0 2.116825 -0.779371 -0.605875 15 6 0 1.105170 -1.365830 0.356798 16 1 0 0.314542 -1.244720 2.347809 17 1 0 0.321484 1.245969 2.350317 18 1 0 0.974670 2.446171 0.307425 19 1 0 1.937270 1.168329 -1.621484 20 1 0 1.951626 -1.175174 -1.616941 21 1 0 0.966202 -2.444536 0.303589 22 1 0 3.113028 -1.138101 -0.312468 23 1 0 3.112719 1.141752 -0.329864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383370 0.000000 3 H 1.081456 2.211727 0.000000 4 H 2.212775 1.081353 2.692425 0.000000 5 C 2.244651 2.244366 3.161756 3.162028 0.000000 6 H 2.863420 2.862677 3.562954 3.563281 1.104539 7 H 3.089289 3.089500 4.046370 4.046731 1.093577 8 O 2.259271 1.392824 3.257104 2.110103 1.420017 9 O 1.392937 2.259708 2.109989 3.258297 1.421019 10 C 2.830567 3.156317 3.465906 3.974111 3.691928 11 C 3.158255 2.831918 3.976670 3.463329 3.696252 12 C 3.013554 2.303300 3.701510 2.518145 3.939127 13 C 3.198937 2.845133 3.446694 2.776366 4.821577 14 C 2.846321 3.205118 2.779071 3.455358 4.822608 15 C 2.298610 3.011340 2.518251 3.700953 3.932110 16 H 3.426446 3.895643 4.080939 4.829468 3.826016 17 H 3.900057 3.428541 4.834185 4.077634 3.834663 18 H 3.752863 2.705827 4.485148 2.635392 4.317188 19 H 3.324291 2.799678 3.421529 2.334504 4.998611 20 H 2.811282 3.342825 2.345848 3.444619 5.010432 21 H 2.700165 3.749624 2.636140 4.484820 4.306441 22 H 3.895226 4.282393 3.760622 4.504414 5.824043 23 H 4.278431 3.894025 4.496447 3.753552 5.826878 6 7 8 9 10 6 H 0.000000 7 H 1.806968 0.000000 8 O 2.074470 2.062426 0.000000 9 O 2.075567 2.062620 2.288020 0.000000 10 C 4.754403 3.738663 3.551854 3.065943 0.000000 11 C 4.758194 3.744193 3.067741 3.557261 1.411434 12 C 4.851207 4.305103 2.935128 3.855934 2.402054 13 C 5.637412 5.375808 3.947061 4.372952 2.923591 14 C 5.639462 5.375044 4.376583 3.945881 2.517767 15 C 4.844866 4.296704 3.850245 2.927857 1.382853 16 H 4.884139 3.602525 4.004972 3.220080 1.087062 17 H 4.891958 3.613916 3.223825 4.014923 2.167335 18 H 5.132670 4.657303 3.074744 4.543773 3.385441 19 H 5.645955 5.715144 4.021323 4.635552 3.842579 20 H 5.659656 5.723994 4.651354 4.028456 3.388072 21 H 5.122713 4.644052 4.535606 3.063258 2.134862 22 H 6.679969 6.287106 5.404185 4.896703 3.000635 23 H 6.680321 6.293870 4.899902 5.404996 3.506050 11 12 13 14 15 11 C 0.000000 12 C 1.382675 0.000000 13 C 2.519220 1.514615 0.000000 14 C 2.921525 2.559471 1.557682 0.000000 15 C 2.401774 2.732792 2.559459 1.514635 0.000000 16 H 2.167266 3.377741 4.010172 3.491278 2.145666 17 H 1.087091 2.145204 3.492487 4.008031 3.377835 18 H 2.134867 1.088936 2.218717 3.541575 3.814553 19 H 3.386266 2.155447 1.098365 2.203914 3.320836 20 H 3.846517 3.327897 2.203705 1.098274 2.156034 21 H 3.385251 3.814621 3.541183 2.218972 1.088922 22 H 3.493635 3.276745 2.181370 1.098724 2.128678 23 H 3.009716 2.129529 1.098721 2.181445 3.284772 16 17 18 19 20 16 H 0.000000 17 H 2.490700 0.000000 18 H 4.268678 2.457752 0.000000 19 H 4.920502 4.288589 2.506026 0.000000 20 H 4.290002 4.925285 4.215658 2.343552 0.000000 21 H 2.458262 4.269026 4.890716 4.207336 2.504152 22 H 3.862637 4.535078 4.219461 2.900957 1.746963 23 H 4.549173 3.871075 2.584357 1.746617 2.893589 21 22 23 21 H 0.000000 22 H 2.587501 0.000000 23 H 4.227324 2.279920 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 0.755220 0.691097 -0.890024 2 6 0 0.756086 -0.692273 -0.890333 3 1 0 0.450572 1.344735 -1.695935 4 1 0 0.450334 -1.347689 -1.694243 5 6 0 2.587267 -0.000151 0.207356 6 1 0 3.494320 -0.000515 -0.422931 7 1 0 2.855783 0.000715 1.267454 8 8 0 1.797120 -1.143827 -0.082678 9 8 0 1.796566 1.144193 -0.083441 10 6 0 -0.810900 0.702787 1.467780 11 6 0 -0.815258 -0.708638 1.465589 12 6 0 -1.106328 -1.366915 0.285022 13 6 0 -2.082166 -0.775306 -0.710868 14 6 0 -2.083499 0.782357 -0.703236 15 6 0 -1.099037 1.365864 0.288971 16 1 0 -0.365132 1.239711 2.301271 17 1 0 -0.374015 -1.250971 2.298024 18 1 0 -0.970060 -2.446124 0.234802 19 1 0 -1.876754 -1.163240 -1.717704 20 1 0 -1.889470 1.180259 -1.708340 21 1 0 -0.957808 2.444571 0.242121 22 1 0 -3.087332 1.141251 -0.437323 23 1 0 -3.088246 -1.138558 -0.459790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534992 0.9992321 0.9275762 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 649.1695515726 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 0.000010 -0.000060 0.000104 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490585346 A.U. after 10 cycles NFock= 10 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 0.000094758 -0.000039521 -0.000053179 2 6 -0.000104510 0.000000722 0.000094345 3 1 0.000031348 -0.000026364 0.000027998 4 1 -0.000046983 -0.000016277 -0.000022185 5 6 0.000010804 -0.000386923 0.000005887 6 1 0.000009872 -0.000053039 -0.000003424 7 1 0.000007404 0.000037909 -0.000003402 8 8 0.000208344 0.000252286 -0.000019779 9 8 -0.000246763 0.000234399 -0.000016526 10 6 -0.000017753 0.000003587 -0.000008710 11 6 0.000036313 -0.000003597 0.000021460 12 6 -0.000018333 -0.000008314 -0.000040210 13 6 0.000002899 0.000004570 -0.000006699 14 6 -0.000004654 0.000028270 -0.000005489 15 6 0.000036202 -0.000013511 0.000048991 16 1 0.000003634 -0.000005721 0.000002884 17 1 -0.000003194 -0.000006213 -0.000004404 18 1 -0.000000631 -0.000001385 0.000002861 19 1 0.000018306 0.000002335 -0.000005185 20 1 -0.000017359 0.000005034 -0.000001087 21 1 -0.000004484 0.000000576 -0.000017646 22 1 0.000005267 0.000000836 -0.000013257 23 1 -0.000000486 -0.000009657 0.000016758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386923 RMS 0.000078688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243711 RMS 0.000031771 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 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03874 0.00024 0.00304 0.00366 0.00515 Eigenvalues --- 0.01345 0.01458 0.01500 0.01621 0.02292 Eigenvalues --- 0.02418 0.02535 0.02876 0.03189 0.03541 Eigenvalues --- 0.03627 0.04080 0.04362 0.04651 0.05167 Eigenvalues --- 0.05191 0.05477 0.06871 0.07203 0.07477 Eigenvalues --- 0.07505 0.07957 0.08525 0.09091 0.09573 Eigenvalues --- 0.09625 0.10327 0.10660 0.10985 0.11809 Eigenvalues --- 0.11868 0.12646 0.14568 0.18601 0.18958 Eigenvalues --- 0.23145 0.25517 0.25813 0.25892 0.28659 Eigenvalues --- 0.29199 0.29885 0.30415 0.31510 0.31911 Eigenvalues --- 0.31995 0.32789 0.34011 0.35270 0.35274 Eigenvalues --- 0.35973 0.36066 0.38079 0.38793 0.39384 Eigenvalues --- 0.41535 0.41598 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56660 -0.56345 -0.17212 0.17065 0.15494 D23 R1 D45 D51 D3 1 -0.15330 0.12136 0.11663 -0.11634 -0.11433 RFO step: Lambda0=1.501408234D-10 Lambda=-2.23347431D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00454561 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61419 0.00003 0.00000 0.00006 0.00006 2.61425 R2 2.04366 0.00001 0.00000 -0.00009 -0.00009 2.04357 R3 2.63227 0.00005 0.00000 -0.00027 -0.00027 2.63199 R4 4.34374 0.00001 0.00000 0.00498 0.00498 4.34872 R5 2.04346 -0.00001 0.00000 0.00011 0.00011 2.04357 R6 2.63206 -0.00006 0.00000 0.00039 0.00039 2.63245 R7 4.35261 0.00001 0.00000 -0.00522 -0.00522 4.34738 R8 2.08728 0.00000 0.00000 0.00005 0.00005 2.08733 R9 2.06656 -0.00001 0.00000 -0.00007 -0.00007 2.06649 R10 2.68344 0.00023 0.00000 0.00034 0.00034 2.68378 R11 2.68534 -0.00024 0.00000 -0.00049 -0.00049 2.68485 R12 2.66722 0.00000 0.00000 -0.00003 -0.00002 2.66720 R13 2.61321 -0.00001 0.00000 -0.00018 -0.00018 2.61304 R14 2.05425 0.00000 0.00000 0.00002 0.00002 2.05427 R15 2.61288 0.00001 0.00000 0.00019 0.00019 2.61306 R16 2.05430 0.00000 0.00000 -0.00003 -0.00003 2.05427 R17 2.86221 0.00000 0.00000 0.00006 0.00006 2.86227 R18 2.05779 0.00000 0.00000 -0.00002 -0.00002 2.05777 R19 2.94359 -0.00002 0.00000 -0.00003 -0.00003 2.94356 R20 2.07561 0.00000 0.00000 -0.00011 -0.00011 2.07550 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86225 0.00001 0.00000 -0.00004 -0.00004 2.86220 R23 2.07544 0.00000 0.00000 0.00011 0.00011 2.07555 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R25 2.05776 0.00000 0.00000 0.00001 0.00001 2.05778 A1 2.21983 0.00002 0.00000 0.00103 0.00103 2.22086 A2 1.90175 -0.00004 0.00000 -0.00012 -0.00012 1.90163 A3 1.86939 0.00001 0.00000 -0.00123 -0.00123 1.86816 A4 2.03254 0.00001 0.00000 0.00040 0.00040 2.03294 A5 1.54835 -0.00002 0.00000 -0.00256 -0.00256 1.54580 A6 1.78296 0.00004 0.00000 0.00173 0.00173 1.78469 A7 2.22194 -0.00002 0.00000 -0.00096 -0.00096 2.22098 A8 1.90132 0.00004 0.00000 -0.00004 -0.00004 1.90128 A9 1.86741 -0.00002 0.00000 0.00123 0.00123 1.86863 A10 2.03301 -0.00002 0.00000 -0.00026 -0.00026 2.03274 A11 1.54400 0.00001 0.00000 0.00232 0.00233 1.54633 A12 1.78595 0.00000 0.00000 -0.00152 -0.00152 1.78443 A13 1.93000 0.00001 0.00000 0.00014 0.00014 1.93014 A14 1.91785 0.00003 0.00000 0.00014 0.00015 1.91800 A15 1.91818 -0.00005 0.00000 -0.00013 -0.00013 1.91804 A16 1.91268 -0.00003 0.00000 -0.00019 -0.00019 1.91249 A17 1.91173 0.00003 0.00000 0.00014 0.00014 1.91187 A18 1.87252 0.00002 0.00000 -0.00011 -0.00011 1.87241 A19 1.84754 -0.00007 0.00000 -0.00053 -0.00053 1.84700 A20 1.84682 0.00005 0.00000 -0.00019 -0.00020 1.84662 A21 2.06864 0.00000 0.00000 0.00041 0.00040 2.06904 A22 2.09021 0.00000 0.00000 -0.00002 -0.00001 2.09020 A23 2.09695 0.00000 0.00000 -0.00036 -0.00036 2.09659 A24 2.06924 0.00000 0.00000 -0.00041 -0.00042 2.06883 A25 2.09029 0.00000 0.00000 -0.00001 -0.00001 2.09028 A26 2.09641 0.00000 0.00000 0.00036 0.00036 2.09677 A27 1.69717 0.00001 0.00000 0.00144 0.00144 1.69861 A28 1.64188 0.00001 0.00000 0.00254 0.00254 1.64442 A29 1.73713 -0.00001 0.00000 -0.00104 -0.00104 1.73609 A30 2.10723 0.00000 0.00000 -0.00142 -0.00143 2.10581 A31 2.07701 0.00000 0.00000 -0.00002 -0.00002 2.07699 A32 2.02352 0.00000 0.00000 0.00020 0.00021 2.02372 A33 1.96918 0.00000 0.00000 0.00007 0.00005 1.96922 A34 1.92227 0.00000 0.00000 0.00053 0.00054 1.92280 A35 1.88658 0.00000 0.00000 -0.00079 -0.00078 1.88580 A36 1.93675 0.00000 0.00000 -0.00011 -0.00010 1.93665 A37 1.90573 0.00000 0.00000 -0.00011 -0.00011 1.90562 A38 1.83791 0.00000 0.00000 0.00040 0.00040 1.83831 A39 1.96914 0.00001 0.00000 -0.00002 -0.00004 1.96910 A40 1.93655 0.00000 0.00000 0.00012 0.00013 1.93668 A41 1.90563 0.00000 0.00000 0.00003 0.00004 1.90567 A42 1.92315 0.00000 0.00000 -0.00052 -0.00051 1.92264 A43 1.88541 0.00000 0.00000 0.00074 0.00075 1.88616 A44 1.83854 0.00000 0.00000 -0.00036 -0.00037 1.83817 A45 1.69954 0.00001 0.00000 -0.00133 -0.00133 1.69821 A46 1.64609 -0.00001 0.00000 -0.00251 -0.00251 1.64359 A47 1.73565 0.00000 0.00000 0.00082 0.00083 1.73648 A48 2.10496 0.00000 0.00000 0.00140 0.00139 2.10636 A49 2.07676 0.00000 0.00000 0.00009 0.00009 2.07686 A50 2.02389 0.00000 0.00000 -0.00022 -0.00022 2.02367 D1 -0.00304 0.00002 0.00000 0.00316 0.00317 0.00013 D2 2.59172 0.00002 0.00000 0.00065 0.00065 2.59237 D3 -1.77281 0.00002 0.00000 -0.00054 -0.00053 -1.77334 D4 -2.59358 0.00004 0.00000 0.00054 0.00054 -2.59304 D5 0.00117 0.00003 0.00000 -0.00198 -0.00197 -0.00080 D6 1.91983 0.00004 0.00000 -0.00316 -0.00316 1.91667 D7 1.77325 0.00001 0.00000 -0.00081 -0.00081 1.77244 D8 -1.91518 0.00000 0.00000 -0.00333 -0.00333 -1.91851 D9 0.00347 0.00001 0.00000 -0.00451 -0.00451 -0.00104 D10 0.18649 -0.00001 0.00000 0.00327 0.00327 0.18976 D11 -2.47044 0.00000 0.00000 0.00072 0.00072 -2.46973 D12 2.16030 0.00000 0.00000 0.00266 0.00265 2.16295 D13 0.99361 -0.00001 0.00000 0.00380 0.00380 0.99740 D14 -1.12943 -0.00001 0.00000 0.00309 0.00309 -1.12634 D15 3.10769 -0.00001 0.00000 0.00374 0.00374 3.11143 D16 -3.04282 0.00001 0.00000 0.00367 0.00367 -3.03915 D17 1.11733 0.00001 0.00000 0.00296 0.00296 1.12029 D18 -0.92873 0.00001 0.00000 0.00361 0.00361 -0.92512 D19 -1.00413 0.00002 0.00000 0.00363 0.00363 -1.00049 D20 -3.12717 0.00002 0.00000 0.00292 0.00293 -3.12424 D21 1.10996 0.00002 0.00000 0.00358 0.00358 1.11353 D22 -0.18851 0.00000 0.00000 -0.00008 -0.00008 -0.18859 D23 2.47274 -0.00001 0.00000 -0.00255 -0.00255 2.47019 D24 -2.16133 0.00000 0.00000 -0.00074 -0.00073 -2.16207 D25 -0.99950 -0.00001 0.00000 0.00382 0.00382 -0.99568 D26 1.12464 -0.00001 0.00000 0.00310 0.00310 1.12774 D27 -3.11357 -0.00001 0.00000 0.00371 0.00371 -3.10986 D28 3.03672 0.00001 0.00000 0.00372 0.00372 3.04045 D29 -1.12232 0.00001 0.00000 0.00300 0.00300 -1.11933 D30 0.92266 0.00001 0.00000 0.00361 0.00361 0.92627 D31 0.99831 0.00003 0.00000 0.00358 0.00358 1.00189 D32 3.12245 0.00003 0.00000 0.00285 0.00285 3.12530 D33 -1.11575 0.00002 0.00000 0.00347 0.00346 -1.11229 D34 -1.78249 0.00004 0.00000 0.00226 0.00226 -1.78023 D35 2.37661 0.00003 0.00000 0.00212 0.00212 2.37873 D36 0.30237 0.00000 0.00000 0.00212 0.00212 0.30448 D37 1.78308 0.00003 0.00000 -0.00332 -0.00332 1.77976 D38 -2.37642 0.00002 0.00000 -0.00314 -0.00314 -2.37956 D39 -0.30157 0.00001 0.00000 -0.00335 -0.00335 -0.30492 D40 0.00086 0.00000 0.00000 -0.00134 -0.00134 -0.00048 D41 2.89420 0.00000 0.00000 -0.00159 -0.00159 2.89261 D42 -2.89192 0.00000 0.00000 -0.00143 -0.00144 -2.89335 D43 0.00142 0.00000 0.00000 -0.00169 -0.00169 -0.00026 D44 -1.15347 0.00000 0.00000 0.00138 0.00138 -1.15209 D45 0.58279 -0.00001 0.00000 -0.00210 -0.00210 0.58069 D46 -2.98824 0.00000 0.00000 0.00119 0.00119 -2.98705 D47 1.73831 0.00000 0.00000 0.00152 0.00152 1.73984 D48 -2.80861 0.00000 0.00000 -0.00195 -0.00196 -2.81056 D49 -0.09645 0.00001 0.00000 0.00133 0.00133 -0.09512 D50 1.15134 0.00000 0.00000 0.00133 0.00132 1.15266 D51 -0.57897 -0.00001 0.00000 -0.00227 -0.00226 -0.58123 D52 2.98647 0.00000 0.00000 0.00098 0.00098 2.98745 D53 -1.74111 0.00001 0.00000 0.00163 0.00163 -1.73948 D54 2.81177 0.00000 0.00000 -0.00196 -0.00196 2.80981 D55 0.09402 0.00001 0.00000 0.00128 0.00128 0.09531 D56 -1.21847 0.00000 0.00000 0.00652 0.00652 -1.21194 D57 0.95623 0.00000 0.00000 0.00684 0.00684 0.96307 D58 2.95560 0.00000 0.00000 0.00716 0.00716 2.96276 D59 0.54282 0.00001 0.00000 0.00953 0.00953 0.55235 D60 2.71752 0.00001 0.00000 0.00985 0.00984 2.72736 D61 -1.56630 0.00001 0.00000 0.01017 0.01017 -1.55613 D62 -3.01027 0.00000 0.00000 0.00634 0.00635 -3.00393 D63 -0.83557 0.00000 0.00000 0.00666 0.00666 -0.82891 D64 1.16379 0.00000 0.00000 0.00698 0.00698 1.17078 D65 0.00966 -0.00001 0.00000 -0.01212 -0.01212 -0.00246 D66 2.17741 -0.00001 0.00000 -0.01272 -0.01272 2.16468 D67 -2.08694 -0.00001 0.00000 -0.01307 -0.01307 -2.10001 D68 -2.15710 -0.00001 0.00000 -0.01279 -0.01279 -2.16989 D69 0.01065 -0.00001 0.00000 -0.01339 -0.01339 -0.00274 D70 2.02949 -0.00001 0.00000 -0.01374 -0.01374 2.01575 D71 2.10783 -0.00001 0.00000 -0.01315 -0.01315 2.09468 D72 -2.00761 -0.00001 0.00000 -0.01375 -0.01375 -2.02136 D73 0.01123 -0.00001 0.00000 -0.01410 -0.01410 -0.00287 D74 1.20828 0.00001 0.00000 0.00653 0.00653 1.21481 D75 -0.55798 0.00000 0.00000 0.00938 0.00938 -0.54860 D76 3.00066 0.00000 0.00000 0.00613 0.00612 3.00679 D77 -0.96681 0.00001 0.00000 0.00678 0.00678 -0.96003 D78 -2.73307 0.00000 0.00000 0.00963 0.00963 -2.72344 D79 0.82557 0.00000 0.00000 0.00638 0.00638 0.83195 D80 -2.96674 0.00000 0.00000 0.00707 0.00707 -2.95967 D81 1.55019 0.00000 0.00000 0.00992 0.00992 1.56011 D82 -1.17436 -0.00001 0.00000 0.00667 0.00666 -1.16769 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.022647 0.001800 NO RMS Displacement 0.004546 0.001200 NO Predicted change in Energy=-1.116541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716864 -0.692066 -0.870259 2 6 0 -0.716517 0.691336 -0.870675 3 1 0 -0.389320 -1.346893 -1.666098 4 1 0 -0.388778 1.345627 -1.666880 5 6 0 -2.579142 0.000315 0.173192 6 1 0 -3.466350 -0.000080 -0.484779 7 1 0 -2.880060 0.000565 1.224513 8 8 0 -1.780290 1.143870 -0.093415 9 8 0 -1.779928 -1.143992 -0.092104 10 6 0 0.786230 -0.706070 1.529112 11 6 0 0.785182 0.705350 1.529372 12 6 0 1.107323 1.366352 0.358319 13 6 0 2.115826 0.779438 -0.607398 14 6 0 2.115296 -0.778227 -0.609121 15 6 0 1.108744 -1.366411 0.357805 16 1 0 0.320141 -1.246151 2.349357 17 1 0 0.318100 1.244511 2.349658 18 1 0 0.969345 2.445229 0.305913 19 1 0 1.945815 1.173530 -1.618374 20 1 0 1.942242 -1.170006 -1.620503 21 1 0 0.971876 -2.445428 0.305297 22 1 0 3.112939 -1.139974 -0.324453 23 1 0 3.112911 1.139826 -0.319067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383402 0.000000 3 H 1.081408 2.212269 0.000000 4 H 2.212337 1.081412 2.692520 0.000000 5 C 2.244162 2.244224 3.161215 3.161238 0.000000 6 H 2.861314 2.861565 3.560553 3.560863 1.104565 7 H 3.089859 3.089967 4.046611 4.046707 1.093539 8 O 2.259430 1.393030 3.257612 2.110167 1.420198 9 O 1.392792 2.259523 2.110075 3.257824 1.420761 10 C 2.831336 3.157526 3.464381 3.975483 3.696380 11 C 3.157078 2.831170 3.975196 3.464703 3.695264 12 C 3.012333 2.300537 3.701338 2.517972 3.935779 13 C 3.202897 2.845917 3.452229 2.777789 4.822767 14 C 2.845478 3.201124 2.777351 3.449637 4.822436 15 C 2.301244 3.012485 2.518086 3.700955 3.937325 16 H 3.427582 3.898349 4.078892 4.832188 3.833434 17 H 3.897351 3.427387 4.831368 4.079519 3.831323 18 H 3.750906 2.702338 4.484973 2.635438 4.311262 19 H 3.336163 2.807059 3.436228 2.341430 5.006134 20 H 2.803950 3.331041 2.338706 3.429900 5.002990 21 H 2.703341 3.751382 2.635532 4.484747 4.313796 22 H 3.894344 4.279813 3.756148 4.499150 5.826466 23 H 4.280983 3.894861 4.501543 3.757763 5.825828 6 7 8 9 10 6 H 0.000000 7 H 1.807046 0.000000 8 O 2.074750 2.062420 0.000000 9 O 2.075270 2.062469 2.287862 0.000000 10 C 4.758005 3.746171 3.555545 3.066803 0.000000 11 C 4.757096 3.744818 3.067147 3.553736 1.411421 12 C 4.847313 4.302894 2.931190 3.852392 2.401831 13 C 5.637675 5.377864 3.946734 4.375158 2.922197 14 C 5.636998 5.377947 4.374472 3.946373 2.518663 15 C 4.848535 4.304691 3.853782 2.931947 1.382760 16 H 4.891067 3.613982 4.011378 3.222027 1.087074 17 H 4.889284 3.611313 3.222108 4.008599 2.167304 18 H 5.126414 4.651681 3.068142 4.538659 3.385326 19 H 5.652781 5.722493 4.026194 4.645597 3.845023 20 H 5.649024 5.720048 4.641473 4.023833 3.386986 21 H 5.128527 4.654594 4.540534 3.069867 2.134842 22 H 6.679230 6.294138 5.404907 4.898383 3.006252 23 H 6.679336 6.292556 4.898404 5.404370 3.498077 11 12 13 14 15 11 C 0.000000 12 C 1.382774 0.000000 13 C 2.518311 1.514647 0.000000 14 C 2.922902 2.559525 1.557666 0.000000 15 C 2.401970 2.732764 2.559394 1.514613 0.000000 16 H 2.167256 3.377730 4.008728 3.492009 2.145376 17 H 1.087074 2.145495 3.491747 4.009458 3.377797 18 H 2.134935 1.088926 2.218877 3.541350 3.814541 19 H 3.387413 2.155821 1.098309 2.203786 3.325248 20 H 3.844147 3.323543 2.203825 1.098332 2.155690 21 H 3.385353 3.814554 3.541383 2.218812 1.088929 22 H 3.501477 3.281821 2.181384 1.098722 2.129213 23 H 3.003967 2.128978 1.098724 2.181352 3.279645 16 17 18 19 20 16 H 0.000000 17 H 2.490663 0.000000 18 H 4.268890 2.458198 0.000000 19 H 4.923471 4.289496 2.504714 0.000000 20 H 4.289149 4.922388 4.210407 2.343539 0.000000 21 H 2.457886 4.268779 4.890657 4.212591 2.505398 22 H 3.867849 4.543981 4.224457 2.896328 1.746763 23 H 4.540148 3.865750 2.586417 1.746840 2.898194 21 22 23 21 H 0.000000 22 H 2.585527 0.000000 23 H 4.222311 2.279807 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 0.755985 0.691875 -0.889565 2 6 0 0.755682 -0.691527 -0.889669 3 1 0 0.451046 1.346508 -1.694494 4 1 0 0.450587 -1.346012 -1.694665 5 6 0 2.588049 -0.000210 0.206255 6 1 0 3.493496 0.000058 -0.426382 7 1 0 2.859139 -0.000207 1.265659 8 8 0 1.797076 -1.143850 -0.082554 9 8 0 1.796626 1.144012 -0.081785 10 6 0 -0.814310 0.706392 1.466370 11 6 0 -0.813238 -0.705029 1.466988 12 6 0 -1.102144 -1.366312 0.287454 13 6 0 -2.082968 -0.779651 -0.706513 14 6 0 -2.082425 0.778014 -0.708582 15 6 0 -1.103612 1.366452 0.286264 16 1 0 -0.371598 1.246677 2.299333 17 1 0 -0.369510 -1.243985 2.300271 18 1 0 -0.962716 -2.445196 0.239218 19 1 0 -1.884448 -1.173972 -1.712189 20 1 0 -1.880869 1.169563 -1.714761 21 1 0 -0.965338 2.445460 0.237394 22 1 0 -3.087722 1.139798 -0.452303 23 1 0 -3.087795 -1.140001 -0.446388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536917 0.9990901 0.9274325 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 649.1607395365 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 0.001026 0.000062 -0.000362 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586294 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 0.000072694 -0.000036075 -0.000015074 2 6 -0.000037309 0.000017137 0.000033691 3 1 0.000004177 -0.000008002 0.000004611 4 1 -0.000013208 -0.000006492 -0.000006129 5 6 0.000003233 -0.000174277 0.000031664 6 1 0.000012391 -0.000025597 0.000002506 7 1 0.000003497 0.000017263 0.000005423 8 8 0.000077809 0.000117278 -0.000025466 9 8 -0.000125893 0.000102477 -0.000020802 10 6 -0.000002295 -0.000000259 0.000010827 11 6 0.000006488 -0.000002391 0.000003623 12 6 -0.000002377 -0.000000574 -0.000010001 13 6 -0.000002353 0.000002718 -0.000001681 14 6 -0.000001044 0.000007374 -0.000003638 15 6 0.000001832 -0.000006946 -0.000001130 16 1 0.000000554 -0.000001515 0.000000181 17 1 0.000000066 -0.000001897 -0.000000982 18 1 0.000002601 -0.000000077 0.000002147 19 1 -0.000004372 -0.000003136 -0.000001604 20 1 0.000002708 -0.000001323 -0.000001117 21 1 0.000000681 -0.000000387 -0.000006504 22 1 -0.000000591 0.000003579 0.000003911 23 1 0.000000712 0.000001122 -0.000004458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174277 RMS 0.000036186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111391 RMS 0.000014483 Search for a saddle point. Step number 15 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 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00063 0.00135 0.00354 0.00492 Eigenvalues --- 0.01345 0.01459 0.01501 0.01621 0.02298 Eigenvalues --- 0.02441 0.02543 0.02867 0.03189 0.03554 Eigenvalues --- 0.03637 0.04080 0.04362 0.04663 0.05152 Eigenvalues --- 0.05194 0.05473 0.06691 0.07207 0.07467 Eigenvalues --- 0.07507 0.07960 0.08525 0.09069 0.09592 Eigenvalues --- 0.09768 0.10347 0.10660 0.11018 0.11810 Eigenvalues --- 0.11868 0.12666 0.14569 0.18608 0.18937 Eigenvalues --- 0.23241 0.25511 0.25792 0.25892 0.28659 Eigenvalues --- 0.29241 0.29885 0.30415 0.31510 0.31908 Eigenvalues --- 0.31972 0.32789 0.34009 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38069 0.38793 0.39380 Eigenvalues --- 0.41533 0.41593 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D2 D4 D11 1 -0.56525 -0.56386 -0.17357 0.17195 0.15321 D23 R1 D51 D45 D3 1 -0.15202 0.12130 -0.11624 0.11612 -0.11528 RFO step: Lambda0=2.587964124D-09 Lambda=-8.12307748D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00196150 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61425 0.00002 0.00000 -0.00004 -0.00004 2.61421 R2 2.04357 0.00000 0.00000 -0.00003 -0.00003 2.04354 R3 2.63199 0.00003 0.00000 0.00007 0.00007 2.63206 R4 4.34872 0.00000 0.00000 -0.00008 -0.00008 4.34864 R5 2.04357 0.00000 0.00000 -0.00002 -0.00002 2.04355 R6 2.63245 -0.00002 0.00000 -0.00054 -0.00054 2.63191 R7 4.34738 0.00000 0.00000 0.00081 0.00081 4.34819 R8 2.08733 -0.00001 0.00000 -0.00011 -0.00011 2.08721 R9 2.06649 0.00000 0.00000 0.00011 0.00011 2.06660 R10 2.68378 0.00011 0.00000 0.00124 0.00124 2.68503 R11 2.68485 -0.00010 0.00000 -0.00094 -0.00094 2.68391 R12 2.66720 0.00000 0.00000 0.00003 0.00003 2.66723 R13 2.61304 0.00001 0.00000 0.00002 0.00002 2.61306 R14 2.05427 0.00000 0.00000 0.00001 0.00001 2.05428 R15 2.61306 0.00001 0.00000 0.00003 0.00003 2.61309 R16 2.05427 0.00000 0.00000 0.00002 0.00002 2.05429 R17 2.86227 0.00000 0.00000 -0.00004 -0.00003 2.86223 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94356 0.00000 0.00000 0.00000 0.00001 2.94357 R20 2.07550 0.00000 0.00000 0.00003 0.00003 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R22 2.86220 0.00000 0.00000 0.00004 0.00004 2.86224 R23 2.07555 0.00000 0.00000 -0.00002 -0.00002 2.07553 R24 2.07628 0.00000 0.00000 0.00001 0.00001 2.07629 R25 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 A1 2.22086 0.00001 0.00000 0.00021 0.00022 2.22107 A2 1.90163 -0.00002 0.00000 -0.00018 -0.00018 1.90145 A3 1.86816 0.00000 0.00000 0.00027 0.00027 1.86843 A4 2.03294 0.00001 0.00000 -0.00047 -0.00047 2.03247 A5 1.54580 0.00000 0.00000 0.00008 0.00008 1.54588 A6 1.78469 0.00002 0.00000 0.00048 0.00048 1.78517 A7 2.22098 -0.00001 0.00000 -0.00034 -0.00034 2.22064 A8 1.90128 0.00001 0.00000 0.00060 0.00060 1.90188 A9 1.86863 -0.00001 0.00000 -0.00031 -0.00031 1.86832 A10 2.03274 -0.00001 0.00000 -0.00027 -0.00027 2.03248 A11 1.54633 0.00001 0.00000 -0.00018 -0.00018 1.54614 A12 1.78443 0.00000 0.00000 0.00051 0.00051 1.78494 A13 1.93014 0.00001 0.00000 -0.00025 -0.00025 1.92989 A14 1.91800 0.00001 0.00000 -0.00001 -0.00001 1.91799 A15 1.91804 -0.00003 0.00000 -0.00009 -0.00009 1.91796 A16 1.91249 -0.00001 0.00000 -0.00058 -0.00058 1.91191 A17 1.91187 0.00002 0.00000 0.00056 0.00056 1.91243 A18 1.87241 0.00001 0.00000 0.00039 0.00038 1.87279 A19 1.84700 -0.00003 0.00000 0.00040 0.00039 1.84739 A20 1.84662 0.00003 0.00000 0.00121 0.00120 1.84783 A21 2.06904 0.00000 0.00000 -0.00017 -0.00017 2.06887 A22 2.09020 0.00000 0.00000 0.00008 0.00008 2.09028 A23 2.09659 0.00000 0.00000 0.00012 0.00012 2.09672 A24 2.06883 0.00000 0.00000 0.00015 0.00015 2.06897 A25 2.09028 0.00000 0.00000 -0.00004 -0.00004 2.09024 A26 2.09677 0.00000 0.00000 -0.00012 -0.00012 2.09666 A27 1.69861 0.00000 0.00000 0.00016 0.00016 1.69877 A28 1.64442 0.00000 0.00000 -0.00060 -0.00060 1.64382 A29 1.73609 0.00000 0.00000 0.00010 0.00010 1.73619 A30 2.10581 0.00000 0.00000 0.00025 0.00025 2.10606 A31 2.07699 0.00000 0.00000 -0.00011 -0.00011 2.07688 A32 2.02372 0.00000 0.00000 0.00000 0.00000 2.02373 A33 1.96922 0.00000 0.00000 -0.00012 -0.00012 1.96911 A34 1.92280 0.00000 0.00000 -0.00005 -0.00005 1.92275 A35 1.88580 0.00000 0.00000 0.00024 0.00024 1.88604 A36 1.93665 0.00000 0.00000 0.00000 0.00000 1.93665 A37 1.90562 0.00000 0.00000 0.00001 0.00001 1.90564 A38 1.83831 0.00000 0.00000 -0.00007 -0.00007 1.83824 A39 1.96910 0.00000 0.00000 0.00012 0.00012 1.96922 A40 1.93668 0.00000 0.00000 0.00002 0.00002 1.93670 A41 1.90567 0.00000 0.00000 -0.00009 -0.00009 1.90558 A42 1.92264 0.00000 0.00000 0.00012 0.00012 1.92276 A43 1.88616 0.00000 0.00000 -0.00026 -0.00026 1.88590 A44 1.83817 0.00000 0.00000 0.00007 0.00007 1.83824 A45 1.69821 0.00000 0.00000 0.00022 0.00022 1.69844 A46 1.64359 0.00000 0.00000 0.00040 0.00040 1.64399 A47 1.73648 0.00000 0.00000 -0.00022 -0.00022 1.73626 A48 2.10636 0.00000 0.00000 -0.00032 -0.00032 2.10604 A49 2.07686 0.00000 0.00000 0.00017 0.00017 2.07703 A50 2.02367 0.00000 0.00000 -0.00003 -0.00003 2.02364 D1 0.00013 0.00000 0.00000 -0.00062 -0.00062 -0.00049 D2 2.59237 0.00000 0.00000 -0.00066 -0.00066 2.59171 D3 -1.77334 0.00000 0.00000 0.00004 0.00004 -1.77330 D4 -2.59304 0.00001 0.00000 0.00041 0.00041 -2.59263 D5 -0.00080 0.00001 0.00000 0.00037 0.00037 -0.00043 D6 1.91667 0.00002 0.00000 0.00108 0.00108 1.91775 D7 1.77244 0.00000 0.00000 -0.00018 -0.00018 1.77225 D8 -1.91851 0.00000 0.00000 -0.00022 -0.00022 -1.91873 D9 -0.00104 0.00000 0.00000 0.00048 0.00048 -0.00055 D10 0.18976 -0.00001 0.00000 -0.00422 -0.00422 0.18554 D11 -2.46973 0.00000 0.00000 -0.00354 -0.00354 -2.47327 D12 2.16295 -0.00001 0.00000 -0.00376 -0.00376 2.15919 D13 0.99740 0.00000 0.00000 -0.00039 -0.00039 0.99701 D14 -1.12634 0.00000 0.00000 -0.00018 -0.00018 -1.12652 D15 3.11143 0.00000 0.00000 -0.00021 -0.00021 3.11122 D16 -3.03915 0.00000 0.00000 -0.00007 -0.00007 -3.03922 D17 1.12029 0.00001 0.00000 0.00014 0.00014 1.12043 D18 -0.92512 0.00000 0.00000 0.00011 0.00011 -0.92501 D19 -1.00049 0.00001 0.00000 -0.00050 -0.00050 -1.00099 D20 -3.12424 0.00001 0.00000 -0.00029 -0.00029 -3.12453 D21 1.11353 0.00001 0.00000 -0.00032 -0.00032 1.11322 D22 -0.18859 0.00001 0.00000 0.00383 0.00383 -0.18476 D23 2.47019 0.00000 0.00000 0.00373 0.00373 2.47393 D24 -2.16207 0.00001 0.00000 0.00372 0.00372 -2.15835 D25 -0.99568 0.00000 0.00000 -0.00026 -0.00026 -0.99594 D26 1.12774 0.00000 0.00000 -0.00010 -0.00010 1.12764 D27 -3.10986 -0.00001 0.00000 -0.00021 -0.00021 -3.11007 D28 3.04045 0.00000 0.00000 0.00024 0.00024 3.04068 D29 -1.11933 0.00000 0.00000 0.00040 0.00040 -1.11892 D30 0.92627 0.00000 0.00000 0.00029 0.00029 0.92655 D31 1.00189 0.00001 0.00000 0.00051 0.00051 1.00240 D32 3.12530 0.00001 0.00000 0.00068 0.00068 3.12598 D33 -1.11229 0.00001 0.00000 0.00056 0.00056 -1.11173 D34 -1.78023 0.00002 0.00000 -0.00660 -0.00660 -1.78683 D35 2.37873 0.00001 0.00000 -0.00591 -0.00591 2.37281 D36 0.30448 -0.00001 0.00000 -0.00649 -0.00649 0.29800 D37 1.77976 0.00002 0.00000 0.00678 0.00678 1.78654 D38 -2.37956 0.00001 0.00000 0.00678 0.00678 -2.37279 D39 -0.30492 0.00001 0.00000 0.00661 0.00662 -0.29831 D40 -0.00048 0.00000 0.00000 0.00052 0.00052 0.00004 D41 2.89261 0.00000 0.00000 0.00049 0.00049 2.89310 D42 -2.89335 0.00000 0.00000 0.00036 0.00036 -2.89299 D43 -0.00026 0.00000 0.00000 0.00033 0.00033 0.00007 D44 -1.15209 0.00000 0.00000 -0.00020 -0.00020 -1.15229 D45 0.58069 0.00000 0.00000 0.00034 0.00034 0.58103 D46 -2.98705 0.00000 0.00000 -0.00013 -0.00013 -2.98717 D47 1.73984 0.00000 0.00000 -0.00005 -0.00005 1.73979 D48 -2.81056 0.00000 0.00000 0.00049 0.00049 -2.81007 D49 -0.09512 0.00000 0.00000 0.00003 0.00003 -0.09509 D50 1.15266 0.00000 0.00000 -0.00039 -0.00039 1.15227 D51 -0.58123 0.00000 0.00000 0.00016 0.00017 -0.58107 D52 2.98745 0.00000 0.00000 -0.00021 -0.00021 2.98724 D53 -1.73948 0.00000 0.00000 -0.00037 -0.00037 -1.73984 D54 2.80981 0.00000 0.00000 0.00019 0.00019 2.81000 D55 0.09531 0.00000 0.00000 -0.00018 -0.00018 0.09512 D56 -1.21194 0.00000 0.00000 -0.00172 -0.00172 -1.21366 D57 0.96307 0.00000 0.00000 -0.00185 -0.00185 0.96122 D58 2.96276 0.00000 0.00000 -0.00182 -0.00182 2.96094 D59 0.55235 0.00000 0.00000 -0.00186 -0.00186 0.55049 D60 2.72736 0.00000 0.00000 -0.00199 -0.00199 2.72538 D61 -1.55613 0.00000 0.00000 -0.00196 -0.00196 -1.55810 D62 -3.00393 0.00000 0.00000 -0.00153 -0.00153 -3.00545 D63 -0.82891 0.00000 0.00000 -0.00165 -0.00165 -0.83057 D64 1.17078 0.00000 0.00000 -0.00163 -0.00163 1.16915 D65 -0.00246 0.00000 0.00000 0.00255 0.00255 0.00008 D66 2.16468 0.00000 0.00000 0.00281 0.00281 2.16749 D67 -2.10001 0.00000 0.00000 0.00285 0.00285 -2.09715 D68 -2.16989 0.00000 0.00000 0.00270 0.00270 -2.16719 D69 -0.00274 0.00000 0.00000 0.00296 0.00296 0.00022 D70 2.01575 0.00000 0.00000 0.00301 0.00301 2.01876 D71 2.09468 0.00000 0.00000 0.00278 0.00278 2.09745 D72 -2.02136 0.00000 0.00000 0.00304 0.00304 -2.01833 D73 -0.00287 0.00000 0.00000 0.00309 0.00309 0.00022 D74 1.21481 0.00000 0.00000 -0.00158 -0.00158 1.21323 D75 -0.54860 0.00000 0.00000 -0.00203 -0.00203 -0.55063 D76 3.00679 0.00000 0.00000 -0.00162 -0.00162 3.00516 D77 -0.96003 0.00000 0.00000 -0.00178 -0.00178 -0.96181 D78 -2.72344 0.00000 0.00000 -0.00223 -0.00223 -2.72567 D79 0.83195 0.00000 0.00000 -0.00183 -0.00183 0.83012 D80 -2.95967 0.00000 0.00000 -0.00179 -0.00179 -2.96146 D81 1.56011 0.00000 0.00000 -0.00224 -0.00224 1.55787 D82 -1.16769 0.00000 0.00000 -0.00183 -0.00183 -1.16952 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.012035 0.001800 NO RMS Displacement 0.001961 0.001200 NO Predicted change in Energy=-4.046164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716471 -0.691649 -0.871996 2 6 0 -0.716452 0.691733 -0.871996 3 1 0 -0.388411 -1.346336 -1.667719 4 1 0 -0.387871 1.346042 -1.667822 5 6 0 -2.578214 0.000002 0.174290 6 1 0 -3.468936 -0.000324 -0.478816 7 1 0 -2.873692 0.000513 1.227214 8 8 0 -1.780819 1.144481 -0.096185 9 8 0 -1.780735 -1.143832 -0.095570 10 6 0 0.784789 -0.706384 1.528771 11 6 0 0.784422 0.705052 1.529229 12 6 0 1.107149 1.366248 0.358429 13 6 0 2.115412 0.779359 -0.607525 14 6 0 2.115872 -0.778310 -0.607977 15 6 0 1.107920 -1.366516 0.357505 16 1 0 0.317957 -1.246432 2.348624 17 1 0 0.317354 1.244293 2.349483 18 1 0 0.969435 2.445174 0.306342 19 1 0 1.944311 1.172523 -1.618693 20 1 0 1.945227 -1.171041 -1.619388 21 1 0 0.970795 -2.445472 0.304432 22 1 0 3.113155 -1.139105 -0.320829 23 1 0 3.112523 1.140631 -0.320391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383382 0.000000 3 H 1.081394 2.212354 0.000000 4 H 2.212125 1.081399 2.692378 0.000000 5 C 2.244812 2.244853 3.162414 3.162720 0.000000 6 H 2.865063 2.865258 3.565793 3.566426 1.104506 7 H 3.088587 3.088389 4.046142 4.046107 1.093598 8 O 2.259666 1.392745 3.257712 2.109732 1.420855 9 O 1.392826 2.259388 2.109793 3.257532 1.420265 10 C 2.831551 3.157869 3.464604 3.975650 3.693696 11 C 3.157425 2.831728 3.975450 3.465007 3.693275 12 C 3.012387 2.300964 3.701362 2.518171 3.934773 13 C 3.202089 2.845537 3.451336 2.777011 4.821697 14 C 2.845942 3.201998 2.777973 3.450344 4.822049 15 C 2.301200 3.012706 2.518123 3.700988 3.935547 16 H 3.427860 3.898574 4.079209 4.832282 3.830030 17 H 3.898024 3.428119 4.831912 4.080004 3.829366 18 H 3.751056 2.702823 4.485110 2.635848 4.310699 19 H 3.333535 2.805062 3.433459 2.339144 5.004281 20 H 2.805896 3.333626 2.340711 3.432405 5.005012 21 H 2.703099 3.751378 2.635321 4.484566 4.311931 22 H 3.894874 4.280379 3.757395 4.499725 5.825323 23 H 4.280503 3.894461 4.500758 3.756397 5.824966 6 7 8 9 10 6 H 0.000000 7 H 1.806891 0.000000 8 O 2.075265 2.062624 0.000000 9 O 2.074731 2.062483 2.288312 0.000000 10 C 4.756375 3.738331 3.556477 3.067859 0.000000 11 C 4.756139 3.737564 3.068474 3.555049 1.411436 12 C 4.848613 4.297338 2.931930 3.853114 2.401962 13 C 5.639984 5.372525 3.946568 4.375012 2.922628 14 C 5.640215 5.373103 4.375300 3.947115 2.518461 15 C 4.849075 4.298651 3.854316 2.932439 1.382770 16 H 4.887511 3.605420 4.012283 3.223216 1.087080 17 H 4.887161 3.604060 3.223908 4.010412 2.167303 18 H 5.127970 4.646934 3.068832 4.539376 3.385373 19 H 5.654921 5.717162 4.024352 4.643422 3.844647 20 H 5.655497 5.718187 4.643836 4.025613 3.387245 21 H 5.128688 4.649134 4.540885 3.070047 2.134954 22 H 6.681744 6.287885 5.405202 4.899074 3.004922 23 H 6.681503 6.287266 4.898477 5.404931 3.499887 11 12 13 14 15 11 C 0.000000 12 C 1.382790 0.000000 13 C 2.518487 1.514629 0.000000 14 C 2.922460 2.559412 1.557669 0.000000 15 C 2.401871 2.732765 2.559513 1.514631 0.000000 16 H 2.167322 3.377840 4.009177 3.491866 2.145465 17 H 1.087083 2.145447 3.491858 4.009009 3.377765 18 H 2.134880 1.088926 2.218863 3.541348 3.814549 19 H 3.387224 2.155778 1.098323 2.203798 3.324398 20 H 3.844605 3.324451 2.203836 1.098321 2.155783 21 H 3.385360 3.814540 3.541377 2.218810 1.088928 22 H 3.499518 3.280586 2.181328 1.098727 2.129042 23 H 3.005142 2.129137 1.098723 2.181364 3.280817 16 17 18 19 20 16 H 0.000000 17 H 2.490725 0.000000 18 H 4.268876 2.457997 0.000000 19 H 4.923005 4.289354 2.505151 0.000000 20 H 4.289384 4.922981 4.211605 2.343564 0.000000 21 H 2.458173 4.268908 4.890647 4.211416 2.504950 22 H 3.866605 4.541767 4.223261 2.897287 1.746806 23 H 4.542170 3.866773 2.586011 1.746804 2.897205 21 22 23 21 H 0.000000 22 H 2.585972 0.000000 23 H 4.223450 2.279735 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 0.755648 0.691247 -0.890676 2 6 0 0.755773 -0.692134 -0.889876 3 1 0 0.450403 1.345437 -1.695831 4 1 0 0.450147 -1.346940 -1.694392 5 6 0 2.586789 0.000423 0.208809 6 1 0 3.495819 0.000481 -0.418565 7 1 0 2.852043 0.000553 1.269750 8 8 0 1.797572 -1.144307 -0.083691 9 8 0 1.797232 1.144005 -0.084402 10 6 0 -0.813637 0.707182 1.466181 11 6 0 -0.813136 -0.704253 1.467465 12 6 0 -1.102189 -1.366161 0.288299 13 6 0 -2.082486 -0.779950 -0.706425 14 6 0 -2.083094 0.777719 -0.707790 15 6 0 -1.103219 1.366602 0.285773 16 1 0 -0.370491 1.247758 2.298733 17 1 0 -0.369654 -1.242966 2.301049 18 1 0 -0.962931 -2.445101 0.240795 19 1 0 -1.882504 -1.173674 -1.712059 20 1 0 -1.883644 1.169889 -1.714136 21 1 0 -0.964745 2.445543 0.236019 22 1 0 -3.088217 1.138558 -0.449480 23 1 0 -3.087360 -1.141176 -0.447706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9531795 0.9990998 0.9275012 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 649.1432468056 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 0.000219 -0.000010 -0.000011 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586352 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000022377 0.000019815 0.000017505 2 6 0.000028865 0.000012946 -0.000036628 3 1 -0.000000342 0.000010462 -0.000003943 4 1 -0.000004552 0.000008400 0.000001945 5 6 -0.000010624 0.000187011 0.000000319 6 1 0.000004738 0.000030441 -0.000004520 7 1 -0.000007082 -0.000017523 0.000001120 8 8 -0.000072106 -0.000129767 0.000023349 9 8 0.000079896 -0.000122994 0.000012446 10 6 0.000004634 0.000003562 -0.000002970 11 6 -0.000001175 0.000002323 0.000000235 12 6 0.000006706 0.000003023 0.000003934 13 6 -0.000003472 -0.000006844 -0.000002331 14 6 0.000004480 -0.000001108 -0.000000804 15 6 -0.000005916 -0.000001334 -0.000002943 16 1 0.000000743 0.000000665 -0.000000472 17 1 -0.000001059 -0.000000158 -0.000000808 18 1 0.000001411 0.000000467 -0.000005921 19 1 0.000001336 0.000001232 -0.000000065 20 1 -0.000003868 0.000002385 -0.000001725 21 1 0.000000486 0.000000250 0.000006186 22 1 -0.000000487 -0.000001509 -0.000004947 23 1 -0.000000232 -0.000001743 0.000001038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187011 RMS 0.000035060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117159 RMS 0.000014803 Search for a saddle point. Step number 16 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 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03783 0.00062 0.00151 0.00370 0.00550 Eigenvalues --- 0.01345 0.01442 0.01500 0.01611 0.02319 Eigenvalues --- 0.02444 0.02545 0.02796 0.03200 0.03555 Eigenvalues --- 0.03639 0.04080 0.04362 0.04673 0.05095 Eigenvalues --- 0.05195 0.05465 0.06268 0.07208 0.07455 Eigenvalues --- 0.07507 0.07960 0.08525 0.09047 0.09569 Eigenvalues --- 0.09845 0.10432 0.10663 0.11043 0.11811 Eigenvalues --- 0.11868 0.12670 0.14569 0.18611 0.18910 Eigenvalues --- 0.23259 0.25505 0.25798 0.25892 0.28661 Eigenvalues --- 0.29269 0.29886 0.30415 0.31510 0.31907 Eigenvalues --- 0.31959 0.32797 0.34011 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38108 0.38793 0.39412 Eigenvalues --- 0.41536 0.41598 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 -0.56704 -0.55936 0.17739 -0.17395 -0.15403 D11 R1 D7 D45 D51 1 0.15228 0.12041 0.11672 0.11572 -0.11445 RFO step: Lambda0=9.858433514D-14 Lambda=-4.08423713D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097580 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61421 0.00000 0.00000 0.00003 0.00003 2.61424 R2 2.04354 0.00000 0.00000 0.00002 0.00002 2.04356 R3 2.63206 0.00001 0.00000 0.00007 0.00007 2.63213 R4 4.34864 0.00000 0.00000 -0.00031 -0.00031 4.34833 R5 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R6 2.63191 0.00001 0.00000 0.00021 0.00021 2.63212 R7 4.34819 0.00000 0.00000 0.00016 0.00016 4.34835 R8 2.08721 0.00000 0.00000 0.00004 0.00004 2.08725 R9 2.06660 0.00000 0.00000 -0.00005 -0.00005 2.06655 R10 2.68503 -0.00011 0.00000 -0.00063 -0.00063 2.68440 R11 2.68391 0.00012 0.00000 0.00049 0.00049 2.68440 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R13 2.61306 0.00000 0.00000 0.00000 0.00000 2.61305 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61309 0.00000 0.00000 -0.00003 -0.00003 2.61306 R16 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86223 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94357 0.00000 0.00000 -0.00001 -0.00001 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22107 -0.00001 0.00000 -0.00017 -0.00017 2.22090 A2 1.90145 0.00001 0.00000 0.00011 0.00011 1.90156 A3 1.86843 0.00000 0.00000 -0.00004 -0.00004 1.86838 A4 2.03247 0.00000 0.00000 0.00017 0.00017 2.03264 A5 1.54588 0.00000 0.00000 0.00014 0.00014 1.54602 A6 1.78517 0.00000 0.00000 -0.00032 -0.00032 1.78485 A7 2.22064 0.00001 0.00000 0.00025 0.00025 2.22089 A8 1.90188 -0.00001 0.00000 -0.00032 -0.00032 1.90156 A9 1.86832 0.00000 0.00000 0.00006 0.00006 1.86838 A10 2.03248 0.00000 0.00000 0.00016 0.00016 2.03263 A11 1.54614 0.00000 0.00000 -0.00010 -0.00010 1.54604 A12 1.78494 0.00001 0.00000 -0.00009 -0.00009 1.78485 A13 1.92989 0.00000 0.00000 0.00015 0.00015 1.93004 A14 1.91799 -0.00003 0.00000 -0.00005 -0.00005 1.91794 A15 1.91796 0.00003 0.00000 0.00000 0.00000 1.91796 A16 1.91191 0.00002 0.00000 0.00030 0.00030 1.91221 A17 1.91243 -0.00001 0.00000 -0.00023 -0.00023 1.91220 A18 1.87279 0.00000 0.00000 -0.00018 -0.00018 1.87261 A19 1.84739 0.00004 0.00000 -0.00017 -0.00017 1.84722 A20 1.84783 -0.00003 0.00000 -0.00061 -0.00061 1.84721 A21 2.06887 0.00000 0.00000 0.00006 0.00006 2.06893 A22 2.09028 0.00000 0.00000 -0.00003 -0.00003 2.09025 A23 2.09672 0.00000 0.00000 -0.00003 -0.00003 2.09668 A24 2.06897 0.00000 0.00000 -0.00004 -0.00004 2.06894 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09666 0.00000 0.00000 0.00002 0.00002 2.09668 A27 1.69877 0.00000 0.00000 -0.00027 -0.00027 1.69850 A28 1.64382 0.00000 0.00000 0.00010 0.00010 1.64392 A29 1.73619 0.00000 0.00000 0.00007 0.00007 1.73626 A30 2.10606 0.00000 0.00000 0.00002 0.00002 2.10607 A31 2.07688 0.00000 0.00000 0.00007 0.00007 2.07695 A32 2.02373 0.00000 0.00000 -0.00004 -0.00004 2.02369 A33 1.96911 0.00000 0.00000 0.00006 0.00006 1.96917 A34 1.92275 0.00000 0.00000 -0.00001 -0.00001 1.92274 A35 1.88604 0.00000 0.00000 -0.00006 -0.00006 1.88598 A36 1.93665 0.00000 0.00000 0.00002 0.00002 1.93667 A37 1.90564 0.00000 0.00000 -0.00001 -0.00001 1.90562 A38 1.83824 0.00000 0.00000 0.00000 0.00000 1.83824 A39 1.96922 0.00000 0.00000 -0.00004 -0.00004 1.96918 A40 1.93670 0.00000 0.00000 -0.00004 -0.00004 1.93667 A41 1.90558 0.00000 0.00000 0.00004 0.00004 1.90562 A42 1.92276 0.00000 0.00000 -0.00002 -0.00002 1.92274 A43 1.88590 0.00000 0.00000 0.00006 0.00006 1.88596 A44 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.69844 0.00000 0.00000 0.00006 0.00006 1.69850 A46 1.64399 0.00000 0.00000 -0.00004 -0.00004 1.64395 A47 1.73626 0.00000 0.00000 -0.00001 -0.00001 1.73625 A48 2.10604 0.00000 0.00000 0.00002 0.00002 2.10606 A49 2.07703 0.00000 0.00000 -0.00007 -0.00007 2.07696 A50 2.02364 0.00000 0.00000 0.00004 0.00004 2.02368 D1 -0.00049 0.00000 0.00000 0.00050 0.00050 0.00000 D2 2.59171 0.00000 0.00000 0.00069 0.00069 2.59239 D3 -1.77330 0.00000 0.00000 0.00047 0.00047 -1.77283 D4 -2.59263 0.00000 0.00000 0.00022 0.00022 -2.59241 D5 -0.00043 0.00000 0.00000 0.00041 0.00041 -0.00002 D6 1.91775 0.00000 0.00000 0.00019 0.00019 1.91794 D7 1.77225 0.00000 0.00000 0.00057 0.00057 1.77282 D8 -1.91873 0.00000 0.00000 0.00076 0.00076 -1.91797 D9 -0.00055 0.00000 0.00000 0.00054 0.00054 -0.00002 D10 0.18554 0.00000 0.00000 0.00163 0.00162 0.18716 D11 -2.47327 0.00000 0.00000 0.00151 0.00151 -2.47176 D12 2.15919 0.00000 0.00000 0.00147 0.00146 2.16066 D13 0.99701 0.00000 0.00000 -0.00049 -0.00049 0.99653 D14 -1.12652 0.00000 0.00000 -0.00051 -0.00051 -1.12704 D15 3.11122 0.00000 0.00000 -0.00054 -0.00054 3.11068 D16 -3.03922 -0.00001 0.00000 -0.00063 -0.00063 -3.03985 D17 1.12043 -0.00001 0.00000 -0.00066 -0.00066 1.11977 D18 -0.92501 -0.00001 0.00000 -0.00069 -0.00069 -0.92570 D19 -1.00099 -0.00001 0.00000 -0.00045 -0.00045 -1.00144 D20 -3.12453 -0.00001 0.00000 -0.00047 -0.00047 -3.12500 D21 1.11322 -0.00001 0.00000 -0.00050 -0.00050 1.11271 D22 -0.18476 -0.00001 0.00000 -0.00238 -0.00238 -0.18714 D23 2.47393 -0.00001 0.00000 -0.00216 -0.00216 2.47177 D24 -2.15835 -0.00001 0.00000 -0.00228 -0.00228 -2.16063 D25 -0.99594 0.00000 0.00000 -0.00055 -0.00055 -0.99649 D26 1.12764 0.00000 0.00000 -0.00056 -0.00056 1.12708 D27 -3.11007 0.00000 0.00000 -0.00057 -0.00057 -3.11063 D28 3.04068 -0.00001 0.00000 -0.00079 -0.00079 3.03989 D29 -1.11892 -0.00001 0.00000 -0.00080 -0.00080 -1.11972 D30 0.92655 -0.00001 0.00000 -0.00081 -0.00081 0.92575 D31 1.00240 -0.00001 0.00000 -0.00092 -0.00092 1.00148 D32 3.12598 -0.00001 0.00000 -0.00093 -0.00093 3.12505 D33 -1.11173 -0.00001 0.00000 -0.00094 -0.00094 -1.11267 D34 -1.78683 -0.00001 0.00000 0.00354 0.00354 -1.78329 D35 2.37281 0.00000 0.00000 0.00319 0.00319 2.37600 D36 0.29800 0.00001 0.00000 0.00341 0.00341 0.30141 D37 1.78654 -0.00002 0.00000 -0.00327 -0.00327 1.78327 D38 -2.37279 -0.00001 0.00000 -0.00323 -0.00323 -2.37602 D39 -0.29831 0.00000 0.00000 -0.00311 -0.00311 -0.30141 D40 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D41 2.89310 0.00000 0.00000 -0.00010 -0.00010 2.89300 D42 -2.89299 0.00000 0.00000 0.00001 0.00001 -2.89298 D43 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D44 -1.15229 0.00000 0.00000 -0.00006 -0.00006 -1.15235 D45 0.58103 0.00000 0.00000 -0.00006 -0.00006 0.58097 D46 -2.98717 0.00000 0.00000 -0.00006 -0.00006 -2.98724 D47 1.73979 0.00000 0.00000 -0.00009 -0.00009 1.73970 D48 -2.81007 0.00000 0.00000 -0.00010 -0.00010 -2.81017 D49 -0.09509 0.00000 0.00000 -0.00010 -0.00010 -0.09519 D50 1.15227 0.00000 0.00000 0.00006 0.00006 1.15233 D51 -0.58107 0.00000 0.00000 0.00010 0.00010 -0.58097 D52 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D53 -1.73984 0.00000 0.00000 0.00013 0.00013 -1.73972 D54 2.81000 0.00000 0.00000 0.00017 0.00017 2.81017 D55 0.09512 0.00000 0.00000 0.00007 0.00007 0.09519 D56 -1.21366 0.00000 0.00000 0.00022 0.00022 -1.21345 D57 0.96122 0.00000 0.00000 0.00028 0.00028 0.96150 D58 2.96094 0.00000 0.00000 0.00024 0.00024 2.96117 D59 0.55049 0.00000 0.00000 -0.00003 -0.00003 0.55046 D60 2.72538 0.00000 0.00000 0.00003 0.00003 2.72541 D61 -1.55810 0.00000 0.00000 -0.00001 -0.00001 -1.55811 D62 -3.00545 0.00000 0.00000 0.00009 0.00009 -3.00536 D63 -0.83057 0.00000 0.00000 0.00015 0.00015 -0.83041 D64 1.16915 0.00000 0.00000 0.00011 0.00011 1.16926 D65 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D66 2.16749 0.00000 0.00000 -0.00013 -0.00013 2.16735 D67 -2.09715 0.00000 0.00000 -0.00013 -0.00013 -2.09728 D68 -2.16719 0.00000 0.00000 -0.00010 -0.00010 -2.16728 D69 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D70 2.01876 0.00000 0.00000 -0.00017 -0.00017 2.01859 D71 2.09745 0.00000 0.00000 -0.00010 -0.00010 2.09735 D72 -2.01833 0.00000 0.00000 -0.00018 -0.00018 -2.01851 D73 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D74 1.21323 0.00000 0.00000 0.00017 0.00017 1.21340 D75 -0.55063 0.00000 0.00000 0.00012 0.00012 -0.55051 D76 3.00516 0.00000 0.00000 0.00015 0.00015 3.00531 D77 -0.96181 0.00000 0.00000 0.00026 0.00026 -0.96155 D78 -2.72567 0.00000 0.00000 0.00021 0.00021 -2.72546 D79 0.83012 0.00000 0.00000 0.00024 0.00024 0.83036 D80 -2.96146 0.00000 0.00000 0.00023 0.00023 -2.96122 D81 1.55787 0.00000 0.00000 0.00018 0.00018 1.55805 D82 -1.16952 0.00000 0.00000 0.00021 0.00021 -1.16931 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.006259 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-2.042145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716525 -0.691552 -0.871392 2 6 0 -0.716666 0.691846 -0.871037 3 1 0 -0.388483 -1.345851 -1.667453 4 1 0 -0.388759 1.346613 -1.666769 5 6 0 -2.578732 -0.000310 0.173725 6 1 0 -3.467630 -0.000228 -0.481897 7 1 0 -2.877004 -0.000608 1.225832 8 8 0 -1.780614 1.143889 -0.094043 9 8 0 -1.780375 -1.144209 -0.094609 10 6 0 0.785277 -0.706059 1.528951 11 6 0 0.785132 0.705377 1.529334 12 6 0 1.107681 1.366407 0.358411 13 6 0 2.115517 0.779221 -0.607809 14 6 0 2.115699 -0.778441 -0.608212 15 6 0 1.107973 -1.366376 0.357670 16 1 0 0.318546 -1.245958 2.348957 17 1 0 0.318294 1.244730 2.349638 18 1 0 0.970157 2.445352 0.306190 19 1 0 1.944220 1.172401 -1.618935 20 1 0 1.944535 -1.171138 -1.619548 21 1 0 0.970679 -2.445321 0.304844 22 1 0 3.113026 -1.139444 -0.321491 23 1 0 3.112771 1.140310 -0.320945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383398 0.000000 3 H 1.081403 2.212282 0.000000 4 H 2.212277 1.081403 2.692465 0.000000 5 C 2.244527 2.244526 3.161899 3.161898 0.000000 6 H 2.863252 2.863249 3.563339 3.563334 1.104527 7 H 3.089243 3.089241 4.046420 4.046419 1.093570 8 O 2.259514 1.392856 3.257676 2.109934 1.420522 9 O 1.392863 2.259516 2.109943 3.257679 1.420522 10 C 2.831477 3.157517 3.464685 3.975481 3.694763 11 C 3.157509 2.831494 3.975469 3.464718 3.694759 12 C 3.012530 2.301047 3.701212 2.518149 3.935945 13 C 3.202047 2.845731 3.450911 2.777539 4.822285 14 C 2.845752 3.202048 2.777566 3.450899 4.822301 15 C 2.301037 3.012525 2.518119 3.701198 3.935958 16 H 3.427737 3.898090 4.079389 4.831951 3.831121 17 H 3.898085 3.427764 4.831941 4.079439 3.831119 18 H 3.751234 2.702965 4.484907 2.635611 4.312009 19 H 3.333572 2.805459 3.432995 2.339963 5.004595 20 H 2.805526 3.333612 2.340041 3.433010 5.004658 21 H 2.702941 3.751219 2.635547 4.484873 4.312028 22 H 3.894671 4.280440 3.756965 4.500306 5.825717 23 H 4.280446 3.894652 4.500318 3.756929 5.825712 6 7 8 9 10 6 H 0.000000 7 H 1.806981 0.000000 8 O 2.074960 2.062526 0.000000 9 O 2.074973 2.062519 2.288098 0.000000 10 C 4.756987 3.741904 3.555308 3.067652 0.000000 11 C 4.756985 3.741893 3.067686 3.555275 1.411436 12 C 4.848431 4.301031 2.931975 3.853477 2.401921 13 C 5.638698 5.375466 3.946742 4.375034 2.922557 14 C 5.638717 5.375483 4.375040 3.946766 2.518477 15 C 4.848441 4.301055 3.853493 2.931973 1.382769 16 H 4.888835 3.608857 4.010747 3.222861 1.087078 17 H 4.888837 3.608841 3.222911 4.010707 2.167297 18 H 5.127952 4.650710 3.069321 4.539935 3.385368 19 H 5.652967 5.719515 4.024984 4.643582 3.844600 20 H 5.653035 5.719577 4.643624 4.025061 3.387214 21 H 5.127965 4.650753 4.539951 3.069324 2.134910 22 H 6.680462 6.290598 5.404911 4.898660 3.005058 23 H 6.680450 6.290598 4.898644 5.404917 3.499775 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514629 0.000000 14 C 2.922537 2.559459 1.557662 0.000000 15 C 2.401912 2.732783 2.559468 1.514630 0.000000 16 H 2.167300 3.377789 4.009104 3.491873 2.145442 17 H 1.087078 2.145442 3.491876 4.009084 3.377781 18 H 2.134907 1.088927 2.218837 3.541361 3.814566 19 H 3.387211 2.155767 1.098321 2.203804 3.324405 20 H 3.844604 3.324421 2.203803 1.098321 2.155769 21 H 3.385365 3.814565 3.541363 2.218835 1.088927 22 H 3.499716 3.280695 2.181348 1.098724 2.129083 23 H 3.005096 2.129091 1.098724 2.181349 3.280733 16 17 18 19 20 16 H 0.000000 17 H 2.490687 0.000000 18 H 4.268871 2.458067 0.000000 19 H 4.922951 4.289340 2.505057 0.000000 20 H 4.289343 4.922957 4.211517 2.343539 0.000000 21 H 2.458078 4.268871 4.890672 4.211486 2.505039 22 H 3.866750 4.541998 4.223344 2.897257 1.746805 23 H 4.542064 3.866784 2.585967 1.746803 2.897229 21 22 23 21 H 0.000000 22 H 2.585974 0.000000 23 H 4.223377 2.279754 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 0.755801 0.691678 -0.889939 2 6 0 0.755801 -0.691720 -0.889907 3 1 0 0.450592 1.346197 -1.694852 4 1 0 0.450593 -1.346268 -1.694797 5 6 0 2.587468 0.000003 0.207549 6 1 0 3.494651 -0.000015 -0.422530 7 1 0 2.855701 0.000025 1.267712 8 8 0 1.797180 -1.144053 -0.083078 9 8 0 1.797173 1.144046 -0.083109 10 6 0 -0.813652 0.705777 1.466728 11 6 0 -0.813652 -0.705659 1.466782 12 6 0 -1.102835 -1.366383 0.287003 13 6 0 -2.082730 -0.778869 -0.707348 14 6 0 -2.082753 0.778793 -0.707387 15 6 0 -1.102847 1.366400 0.286901 16 1 0 -0.370378 1.245436 2.299803 17 1 0 -0.370381 -1.245251 2.299902 18 1 0 -0.963984 -2.445329 0.238459 19 1 0 -1.882786 -1.171830 -1.713287 20 1 0 -1.882861 1.171709 -1.713353 21 1 0 -0.964004 2.445343 0.238256 22 1 0 -3.087797 1.139830 -0.449058 23 1 0 -3.087774 -1.139924 -0.449044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990617 0.9274377 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 649.1465931446 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 -0.000396 0.000013 0.000078 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 -0.000001169 -0.000001376 0.000001029 2 6 -0.000000649 -0.000000310 -0.000000962 3 1 -0.000001393 0.000000416 -0.000000167 4 1 -0.000000570 -0.000000016 0.000000359 5 6 -0.000000155 0.000000241 0.000002450 6 1 -0.000000063 -0.000001201 0.000001676 7 1 0.000000799 0.000000564 0.000001903 8 8 -0.000000448 0.000000475 0.000003363 9 8 0.000001650 0.000001411 -0.000000571 10 6 0.000000567 0.000001063 0.000000803 11 6 0.000000490 0.000000217 -0.000001233 12 6 0.000000783 0.000000489 0.000001794 13 6 -0.000000721 -0.000000750 -0.000001449 14 6 -0.000000430 -0.000000094 -0.000001813 15 6 0.000001134 -0.000001240 -0.000001048 16 1 0.000001019 0.000000290 -0.000000244 17 1 0.000000867 0.000000064 -0.000000148 18 1 0.000000165 0.000000008 -0.000000706 19 1 -0.000000856 -0.000000194 -0.000001050 20 1 -0.000001028 0.000000129 -0.000001024 21 1 0.000000371 -0.000000151 0.000000196 22 1 -0.000000148 0.000000022 -0.000001850 23 1 -0.000000216 -0.000000058 -0.000001305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003363 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002256 RMS 0.000000400 Search for a saddle point. Step number 17 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 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03766 0.00042 0.00159 0.00367 0.00543 Eigenvalues --- 0.01345 0.01430 0.01500 0.01607 0.02316 Eigenvalues --- 0.02446 0.02546 0.02776 0.03201 0.03558 Eigenvalues --- 0.03641 0.04080 0.04362 0.04679 0.05081 Eigenvalues --- 0.05196 0.05463 0.06198 0.07209 0.07454 Eigenvalues --- 0.07507 0.07959 0.08525 0.09044 0.09566 Eigenvalues --- 0.09922 0.10422 0.10663 0.11060 0.11811 Eigenvalues --- 0.11868 0.12678 0.14570 0.18612 0.18903 Eigenvalues --- 0.23282 0.25506 0.25803 0.25892 0.28662 Eigenvalues --- 0.29279 0.29886 0.30415 0.31510 0.31908 Eigenvalues --- 0.31959 0.32801 0.34013 0.35270 0.35274 Eigenvalues --- 0.35973 0.36065 0.38120 0.38794 0.39424 Eigenvalues --- 0.41537 0.41598 0.43848 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D23 1 -0.56670 -0.55904 0.17744 -0.17494 -0.15401 D11 R1 D7 D45 D51 1 0.15308 0.12016 0.11592 0.11585 -0.11434 RFO step: Lambda0=5.941854647D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R2 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R3 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R4 4.34833 0.00000 0.00000 0.00000 0.00000 4.34833 R5 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63213 R7 4.34835 0.00000 0.00000 -0.00002 -0.00002 4.34833 R8 2.08725 0.00000 0.00000 0.00000 0.00000 2.08726 R9 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R10 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R11 2.68440 0.00000 0.00000 -0.00001 -0.00001 2.68439 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R13 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A2 1.90156 0.00000 0.00000 0.00000 0.00000 1.90155 A3 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A4 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A5 1.54602 0.00000 0.00000 0.00002 0.00002 1.54604 A6 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78484 A7 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A12 1.78485 0.00000 0.00000 -0.00002 -0.00002 1.78483 A13 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 A14 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A15 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A16 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A17 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A18 1.87261 0.00000 0.00000 -0.00001 -0.00001 1.87260 A19 1.84722 0.00000 0.00000 -0.00001 -0.00001 1.84720 A20 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A21 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A22 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A24 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69850 A28 1.64392 0.00000 0.00000 0.00001 0.00001 1.64393 A29 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A30 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A31 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A32 2.02369 0.00000 0.00000 0.00000 0.00000 2.02369 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96918 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A43 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A44 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A46 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64393 A47 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A48 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A49 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A50 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D3 -1.77283 0.00000 0.00000 -0.00002 -0.00002 -1.77286 D4 -2.59241 0.00000 0.00000 0.00000 0.00000 -2.59241 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 1.91794 0.00000 0.00000 -0.00001 -0.00001 1.91793 D7 1.77282 0.00000 0.00000 0.00001 0.00001 1.77283 D8 -1.91797 0.00000 0.00000 0.00002 0.00002 -1.91796 D9 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D10 0.18716 0.00000 0.00000 0.00004 0.00004 0.18720 D11 -2.47176 0.00000 0.00000 0.00005 0.00005 -2.47171 D12 2.16066 0.00000 0.00000 0.00004 0.00004 2.16069 D13 0.99653 0.00000 0.00000 0.00000 0.00000 0.99653 D14 -1.12704 0.00000 0.00000 0.00000 0.00000 -1.12704 D15 3.11068 0.00000 0.00000 -0.00001 -0.00001 3.11067 D16 -3.03985 0.00000 0.00000 0.00000 0.00000 -3.03985 D17 1.11977 0.00000 0.00000 0.00000 0.00000 1.11977 D18 -0.92570 0.00000 0.00000 -0.00001 -0.00001 -0.92570 D19 -1.00144 0.00000 0.00000 0.00001 0.00001 -1.00143 D20 -3.12500 0.00000 0.00000 0.00000 0.00000 -3.12500 D21 1.11271 0.00000 0.00000 0.00000 0.00000 1.11272 D22 -0.18714 0.00000 0.00000 -0.00005 -0.00005 -0.18719 D23 2.47177 0.00000 0.00000 -0.00004 -0.00004 2.47173 D24 -2.16063 0.00000 0.00000 -0.00004 -0.00004 -2.16067 D25 -0.99649 0.00000 0.00000 0.00000 0.00000 -0.99649 D26 1.12708 0.00000 0.00000 -0.00001 -0.00001 1.12708 D27 -3.11063 0.00000 0.00000 -0.00001 -0.00001 -3.11064 D28 3.03989 0.00000 0.00000 -0.00001 -0.00001 3.03989 D29 -1.11972 0.00000 0.00000 -0.00001 -0.00001 -1.11973 D30 0.92575 0.00000 0.00000 -0.00001 -0.00001 0.92574 D31 1.00148 0.00000 0.00000 -0.00001 -0.00001 1.00147 D32 3.12505 0.00000 0.00000 -0.00002 -0.00002 3.12503 D33 -1.11267 0.00000 0.00000 -0.00002 -0.00002 -1.11268 D34 -1.78329 0.00000 0.00000 0.00009 0.00009 -1.78320 D35 2.37600 0.00000 0.00000 0.00008 0.00008 2.37608 D36 0.30141 0.00000 0.00000 0.00007 0.00007 0.30148 D37 1.78327 0.00000 0.00000 -0.00007 -0.00007 1.78320 D38 -2.37602 0.00000 0.00000 -0.00007 -0.00007 -2.37608 D39 -0.30141 0.00000 0.00000 -0.00007 -0.00007 -0.30149 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 2.89300 0.00000 0.00000 -0.00002 -0.00002 2.89298 D42 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89299 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -1.15235 0.00000 0.00000 0.00001 0.00001 -1.15234 D45 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D46 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D47 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D48 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81019 D49 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D50 1.15233 0.00000 0.00000 0.00002 0.00002 1.15234 D51 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D52 2.98724 0.00000 0.00000 0.00001 0.00001 2.98724 D53 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D54 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D55 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D56 -1.21345 0.00000 0.00000 0.00003 0.00003 -1.21341 D57 0.96150 0.00000 0.00000 0.00004 0.00004 0.96154 D58 2.96117 0.00000 0.00000 0.00004 0.00004 2.96121 D59 0.55046 0.00000 0.00000 0.00003 0.00003 0.55049 D60 2.72541 0.00000 0.00000 0.00003 0.00003 2.72544 D61 -1.55811 0.00000 0.00000 0.00003 0.00003 -1.55807 D62 -3.00536 0.00000 0.00000 0.00003 0.00003 -3.00533 D63 -0.83041 0.00000 0.00000 0.00003 0.00003 -0.83038 D64 1.16926 0.00000 0.00000 0.00003 0.00003 1.16929 D65 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D66 2.16735 0.00000 0.00000 -0.00006 -0.00006 2.16730 D67 -2.09728 0.00000 0.00000 -0.00006 -0.00006 -2.09734 D68 -2.16728 0.00000 0.00000 -0.00005 -0.00005 -2.16734 D69 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D70 2.01859 0.00000 0.00000 -0.00006 -0.00006 2.01853 D71 2.09735 0.00000 0.00000 -0.00006 -0.00006 2.09730 D72 -2.01851 0.00000 0.00000 -0.00006 -0.00006 -2.01857 D73 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 D74 1.21340 0.00000 0.00000 0.00003 0.00003 1.21343 D75 -0.55051 0.00000 0.00000 0.00005 0.00005 -0.55046 D76 3.00531 0.00000 0.00000 0.00004 0.00004 3.00535 D77 -0.96155 0.00000 0.00000 0.00003 0.00003 -0.96152 D78 -2.72546 0.00000 0.00000 0.00005 0.00005 -2.72541 D79 0.83036 0.00000 0.00000 0.00004 0.00004 0.83040 D80 -2.96122 0.00000 0.00000 0.00003 0.00003 -2.96119 D81 1.55805 0.00000 0.00000 0.00005 0.00005 1.55810 D82 -1.16931 0.00000 0.00000 0.00004 0.00004 -1.16927 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-1.742949D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.301 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R10 R(5,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2481 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9511 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0504 -DE/DX = 0.0 ! ! A4 A(3,1,9) 116.4616 -DE/DX = 0.0 ! ! A5 A(3,1,15) 88.5805 -DE/DX = 0.0 ! ! A6 A(9,1,15) 102.2642 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.2475 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9514 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0502 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.4614 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.5818 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2641 -DE/DX = 0.0 ! ! A13 A(6,5,7) 110.5833 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.8899 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.891 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.5614 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.5608 -DE/DX = 0.0 ! ! A18 A(8,5,9) 107.2924 -DE/DX = 0.0 ! ! A19 A(2,8,5) 105.8377 -DE/DX = 0.0 ! ! A20 A(1,9,5) 105.8375 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5409 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7622 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1311 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5414 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.762 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1309 -DE/DX = 0.0 ! ! A27 A(2,12,11) 97.3171 -DE/DX = 0.0 ! ! A28 A(2,12,13) 94.1898 -DE/DX = 0.0 ! ! A29 A(2,12,18) 99.4806 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.669 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0003 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9487 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8251 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1648 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0584 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9629 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1842 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3236 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8256 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9628 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1841 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1649 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0577 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3238 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.3168 -DE/DX = 0.0 ! ! A46 A(1,15,14) 94.1911 -DE/DX = 0.0 ! ! A47 A(1,15,21) 99.4797 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6686 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0009 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9484 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 148.5333 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -101.5759 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -148.534 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -0.0009 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 109.8899 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 101.5751 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8918 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.001 -DE/DX = 0.0 ! ! D10 D(2,1,9,5) 10.7236 -DE/DX = 0.0 ! ! D11 D(3,1,9,5) -141.6217 -DE/DX = 0.0 ! ! D12 D(15,1,9,5) 123.7964 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.0968 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.5746 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.2288 -DE/DX = 0.0 ! ! D16 D(3,1,15,10) -174.1705 -DE/DX = 0.0 ! ! D17 D(3,1,15,14) 64.1582 -DE/DX = 0.0 ! ! D18 D(3,1,15,21) -53.0385 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) -57.3781 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -179.0495 -DE/DX = 0.0 ! ! D21 D(9,1,15,21) 63.7539 -DE/DX = 0.0 ! ! D22 D(1,2,8,5) -10.7222 -DE/DX = 0.0 ! ! D23 D(4,2,8,5) 141.622 -DE/DX = 0.0 ! ! D24 D(12,2,8,5) -123.7948 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -57.0944 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.5771 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.2261 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 174.173 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -64.1554 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) 53.0414 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) 57.3806 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 179.0522 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) -63.751 -DE/DX = 0.0 ! ! D34 D(6,5,8,2) -102.175 -DE/DX = 0.0 ! ! D35 D(7,5,8,2) 136.1348 -DE/DX = 0.0 ! ! D36 D(9,5,8,2) 17.2693 -DE/DX = 0.0 ! ! D37 D(6,5,9,1) 102.1738 -DE/DX = 0.0 ! ! D38 D(7,5,9,1) -136.1357 -DE/DX = 0.0 ! ! D39 D(8,5,9,1) -17.2698 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0005 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7566 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7557 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0003 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) -66.0248 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2872 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1561 -DE/DX = 0.0 ! ! D47 D(16,10,15,1) 99.6774 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0107 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4539 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) 66.0236 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.287 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.156 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) -99.6784 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0109 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.454 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) -69.5253 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) 55.09 -DE/DX = 0.0 ! ! D58 D(2,12,13,23) 169.6628 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.539 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1544 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2729 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1944 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5791 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9936 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0018 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1803 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1653 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1761 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0023 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6568 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1695 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.652 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0024 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) 69.5229 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5418 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1916 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) -55.0928 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1576 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5759 -DE/DX = 0.0 ! ! D80 D(22,14,15,1) -169.6654 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2698 -DE/DX = 0.0 ! ! D82 D(22,14,15,21) -66.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716525 -0.691552 -0.871392 2 6 0 -0.716666 0.691846 -0.871037 3 1 0 -0.388483 -1.345851 -1.667453 4 1 0 -0.388759 1.346613 -1.666769 5 6 0 -2.578732 -0.000310 0.173725 6 1 0 -3.467630 -0.000228 -0.481897 7 1 0 -2.877004 -0.000608 1.225832 8 8 0 -1.780614 1.143889 -0.094043 9 8 0 -1.780375 -1.144209 -0.094609 10 6 0 0.785277 -0.706059 1.528951 11 6 0 0.785132 0.705377 1.529334 12 6 0 1.107681 1.366407 0.358411 13 6 0 2.115517 0.779221 -0.607809 14 6 0 2.115699 -0.778441 -0.608212 15 6 0 1.107973 -1.366376 0.357670 16 1 0 0.318546 -1.245958 2.348957 17 1 0 0.318294 1.244730 2.349638 18 1 0 0.970157 2.445352 0.306190 19 1 0 1.944220 1.172401 -1.618935 20 1 0 1.944535 -1.171138 -1.619548 21 1 0 0.970679 -2.445321 0.304844 22 1 0 3.113026 -1.139444 -0.321491 23 1 0 3.112771 1.140310 -0.320945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383398 0.000000 3 H 1.081403 2.212282 0.000000 4 H 2.212277 1.081403 2.692465 0.000000 5 C 2.244527 2.244526 3.161899 3.161898 0.000000 6 H 2.863252 2.863249 3.563339 3.563334 1.104527 7 H 3.089243 3.089241 4.046420 4.046419 1.093570 8 O 2.259514 1.392856 3.257676 2.109934 1.420522 9 O 1.392863 2.259516 2.109943 3.257679 1.420522 10 C 2.831477 3.157517 3.464685 3.975481 3.694763 11 C 3.157509 2.831494 3.975469 3.464718 3.694759 12 C 3.012530 2.301047 3.701212 2.518149 3.935945 13 C 3.202047 2.845731 3.450911 2.777539 4.822285 14 C 2.845752 3.202048 2.777566 3.450899 4.822301 15 C 2.301037 3.012525 2.518119 3.701198 3.935958 16 H 3.427737 3.898090 4.079389 4.831951 3.831121 17 H 3.898085 3.427764 4.831941 4.079439 3.831119 18 H 3.751234 2.702965 4.484907 2.635611 4.312009 19 H 3.333572 2.805459 3.432995 2.339963 5.004595 20 H 2.805526 3.333612 2.340041 3.433010 5.004658 21 H 2.702941 3.751219 2.635547 4.484873 4.312028 22 H 3.894671 4.280440 3.756965 4.500306 5.825717 23 H 4.280446 3.894652 4.500318 3.756929 5.825712 6 7 8 9 10 6 H 0.000000 7 H 1.806981 0.000000 8 O 2.074960 2.062526 0.000000 9 O 2.074973 2.062519 2.288098 0.000000 10 C 4.756987 3.741904 3.555308 3.067652 0.000000 11 C 4.756985 3.741893 3.067686 3.555275 1.411436 12 C 4.848431 4.301031 2.931975 3.853477 2.401921 13 C 5.638698 5.375466 3.946742 4.375034 2.922557 14 C 5.638717 5.375483 4.375040 3.946766 2.518477 15 C 4.848441 4.301055 3.853493 2.931973 1.382769 16 H 4.888835 3.608857 4.010747 3.222861 1.087078 17 H 4.888837 3.608841 3.222911 4.010707 2.167297 18 H 5.127952 4.650710 3.069321 4.539935 3.385368 19 H 5.652967 5.719515 4.024984 4.643582 3.844600 20 H 5.653035 5.719577 4.643624 4.025061 3.387214 21 H 5.127965 4.650753 4.539951 3.069324 2.134910 22 H 6.680462 6.290598 5.404911 4.898660 3.005058 23 H 6.680450 6.290598 4.898644 5.404917 3.499775 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514629 0.000000 14 C 2.922537 2.559459 1.557662 0.000000 15 C 2.401912 2.732783 2.559468 1.514630 0.000000 16 H 2.167300 3.377789 4.009104 3.491873 2.145442 17 H 1.087078 2.145442 3.491876 4.009084 3.377781 18 H 2.134907 1.088927 2.218837 3.541361 3.814566 19 H 3.387211 2.155767 1.098321 2.203804 3.324405 20 H 3.844604 3.324421 2.203803 1.098321 2.155769 21 H 3.385365 3.814565 3.541363 2.218835 1.088927 22 H 3.499716 3.280695 2.181348 1.098724 2.129083 23 H 3.005096 2.129091 1.098724 2.181349 3.280733 16 17 18 19 20 16 H 0.000000 17 H 2.490687 0.000000 18 H 4.268871 2.458067 0.000000 19 H 4.922951 4.289340 2.505057 0.000000 20 H 4.289343 4.922957 4.211517 2.343539 0.000000 21 H 2.458078 4.268871 4.890672 4.211486 2.505039 22 H 3.866750 4.541998 4.223344 2.897257 1.746805 23 H 4.542064 3.866784 2.585967 1.746803 2.897229 21 22 23 21 H 0.000000 22 H 2.585974 0.000000 23 H 4.223377 2.279754 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 0.755801 0.691678 -0.889939 2 6 0 0.755801 -0.691720 -0.889907 3 1 0 0.450592 1.346197 -1.694852 4 1 0 0.450593 -1.346268 -1.694797 5 6 0 2.587468 0.000003 0.207549 6 1 0 3.494651 -0.000015 -0.422530 7 1 0 2.855701 0.000025 1.267712 8 8 0 1.797180 -1.144053 -0.083078 9 8 0 1.797173 1.144046 -0.083109 10 6 0 -0.813652 0.705777 1.466728 11 6 0 -0.813652 -0.705659 1.466782 12 6 0 -1.102835 -1.366383 0.287003 13 6 0 -2.082730 -0.778869 -0.707348 14 6 0 -2.082753 0.778793 -0.707387 15 6 0 -1.102847 1.366400 0.286901 16 1 0 -0.370378 1.245436 2.299803 17 1 0 -0.370381 -1.245251 2.299902 18 1 0 -0.963984 -2.445329 0.238459 19 1 0 -1.882786 -1.171830 -1.713287 20 1 0 -1.882861 1.171709 -1.713353 21 1 0 -0.964004 2.445343 0.238256 22 1 0 -3.087797 1.139830 -0.449058 23 1 0 -3.087774 -1.139924 -0.449044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990617 0.9274377 ********************************************************************** 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -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 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S 0.00001 0.00000 -0.00012 0.70208 -0.70232 2 2S 0.00017 0.00024 -0.00037 0.03460 -0.03562 3 2PX 0.00022 0.00013 0.00006 0.00042 -0.00032 4 2PY 0.00010 0.00012 0.00013 0.00028 0.00007 5 2PZ 0.00018 0.00013 0.00003 0.00052 -0.00061 6 3S -0.00170 -0.00122 0.00100 -0.00727 0.01891 7 3PX -0.00109 -0.00031 0.00084 0.00005 -0.00002 8 3PY -0.00050 -0.00046 -0.00051 -0.00055 -0.00447 9 3PZ -0.00099 -0.00031 0.00071 -0.00060 0.00249 10 4XX 0.00009 0.00005 0.00012 -0.00638 0.00611 11 4YY 0.00014 -0.00002 -0.00003 -0.00643 0.00590 12 4ZZ 0.00006 -0.00001 -0.00006 -0.00635 0.00607 13 4XY 0.00004 0.00007 -0.00004 0.00009 0.00004 14 4XZ 0.00006 0.00004 0.00017 0.00020 -0.00020 15 4YZ 0.00003 0.00007 0.00001 -0.00008 0.00001 16 2 C 1S -0.00001 0.00000 -0.00012 0.70198 0.70242 17 2S -0.00014 0.00026 -0.00037 0.03460 0.03562 18 2PX -0.00021 0.00015 0.00006 0.00042 0.00032 19 2PY 0.00008 -0.00013 -0.00013 -0.00028 0.00007 20 2PZ -0.00017 0.00015 0.00003 0.00052 0.00061 21 3S 0.00155 -0.00141 0.00100 -0.00727 -0.01891 22 3PX 0.00104 -0.00043 0.00084 0.00005 0.00002 23 3PY -0.00044 0.00052 0.00051 0.00055 -0.00447 24 3PZ 0.00095 -0.00042 0.00071 -0.00060 -0.00249 25 4XX -0.00008 0.00006 0.00012 -0.00638 -0.00611 26 4YY -0.00014 0.00000 -0.00003 -0.00643 -0.00590 27 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 28 4XY 0.00003 -0.00007 0.00004 -0.00009 0.00004 29 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 30 4YZ 0.00002 -0.00007 -0.00001 0.00008 0.00001 31 3 H 1S 0.00002 0.00011 0.00006 -0.00027 0.00008 32 2S -0.00006 0.00008 0.00031 0.00163 -0.00089 33 4 H 1S -0.00001 0.00011 0.00006 -0.00027 -0.00008 34 2S 0.00007 0.00007 0.00031 0.00163 0.00089 35 5 C 1S 0.00000 0.00002 0.99303 0.00002 0.00000 36 2S 0.00002 0.00036 0.04865 -0.00053 0.00000 37 2PX -0.00002 -0.00027 -0.00093 -0.00014 0.00000 38 2PY 0.00044 -0.00003 0.00000 0.00000 0.00006 39 2PZ 0.00000 -0.00007 -0.00040 -0.00001 0.00000 40 3S -0.00016 -0.00276 -0.01346 0.00269 0.00000 41 3PX 0.00005 0.00081 0.00021 -0.00125 0.00000 42 3PY -0.00118 0.00007 0.00000 0.00000 0.00003 43 3PZ 0.00001 0.00011 0.00041 -0.00115 0.00000 44 4XX 0.00001 0.00015 -0.00874 0.00018 0.00000 45 4YY 0.00002 0.00038 -0.00875 0.00004 0.00000 46 4ZZ 0.00000 0.00003 -0.00880 -0.00009 0.00000 47 4XY -0.00019 0.00001 0.00000 0.00000 0.00004 48 4XZ 0.00000 0.00006 0.00006 0.00017 0.00000 49 4YZ -0.00006 0.00000 0.00000 0.00000 0.00006 50 6 H 1S 0.00001 0.00013 -0.00010 -0.00021 0.00000 51 2S 0.00000 -0.00002 0.00276 -0.00014 0.00000 52 7 H 1S 0.00001 0.00017 -0.00017 -0.00001 0.00000 53 2S 0.00001 0.00014 0.00248 0.00023 0.00000 54 8 O 1S -0.65994 0.74159 -0.00006 -0.00003 -0.00013 55 2S -0.01706 0.01929 0.00005 0.00011 -0.00031 56 2PX 0.00009 -0.00009 -0.00010 0.00010 0.00007 57 2PY -0.00060 0.00064 0.00000 0.00004 -0.00003 58 2PZ 0.00021 -0.00023 -0.00005 0.00003 0.00003 59 3S -0.00894 0.00965 0.00094 -0.00008 0.00324 60 3PX 0.00025 -0.00018 0.00058 -0.00043 -0.00052 61 3PY -0.00019 0.00035 -0.00045 -0.00072 0.00023 62 3PZ 0.00020 -0.00009 0.00039 0.00015 -0.00001 63 4XX 0.00547 -0.00614 -0.00014 -0.00015 -0.00034 64 4YY 0.00548 -0.00621 -0.00049 -0.00001 -0.00036 65 4ZZ 0.00549 -0.00609 0.00005 -0.00005 -0.00033 66 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 67 4XZ 0.00001 -0.00003 -0.00017 -0.00030 -0.00037 68 4YZ -0.00001 0.00001 -0.00004 0.00014 0.00014 69 9 O 1S 0.74157 0.65995 -0.00006 -0.00003 0.00013 70 2S 0.01919 0.01718 0.00005 0.00011 0.00031 71 2PX -0.00010 -0.00007 -0.00010 0.00010 -0.00007 72 2PY -0.00067 -0.00056 0.00000 -0.00004 -0.00003 73 2PZ -0.00023 -0.00021 -0.00005 0.00003 -0.00003 74 3S 0.01000 0.00855 0.00094 -0.00008 -0.00324 75 3PX -0.00027 -0.00015 0.00058 -0.00043 0.00052 76 3PY -0.00023 -0.00032 0.00045 0.00072 0.00023 77 3PZ -0.00021 -0.00007 0.00039 0.00015 0.00001 78 4XX -0.00614 -0.00546 -0.00014 -0.00015 0.00034 79 4YY -0.00617 -0.00554 -0.00049 -0.00001 0.00036 80 4ZZ -0.00616 -0.00541 0.00005 -0.00005 0.00033 81 4XY 0.00003 0.00002 0.00025 -0.00004 0.00016 82 4XZ -0.00001 -0.00003 -0.00017 -0.00030 0.00037 83 4YZ -0.00001 -0.00001 0.00004 -0.00014 0.00014 84 10 C 1S 0.00003 0.00001 -0.00001 -0.00016 0.00014 85 2S 0.00008 0.00001 -0.00003 -0.00021 0.00032 86 2PX 0.00006 0.00004 -0.00004 -0.00009 0.00005 87 2PY 0.00001 0.00001 0.00001 0.00005 0.00002 88 2PZ -0.00002 -0.00002 -0.00004 0.00014 -0.00014 89 3S -0.00097 -0.00004 0.00056 0.00021 -0.00042 90 3PX -0.00010 -0.00002 0.00004 0.00015 -0.00041 91 3PY 0.00029 0.00001 0.00012 -0.00018 0.00110 92 3PZ 0.00033 0.00007 -0.00013 -0.00010 -0.00054 93 4XX 0.00008 0.00004 -0.00003 -0.00015 0.00015 94 4YY 0.00004 0.00003 -0.00001 -0.00013 0.00013 95 4ZZ 0.00003 0.00002 0.00000 -0.00014 0.00013 96 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 97 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 98 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 99 11 C 1S -0.00003 0.00001 -0.00001 -0.00016 -0.00014 100 2S -0.00008 0.00002 -0.00003 -0.00021 -0.00032 101 2PX -0.00005 0.00005 -0.00004 -0.00009 -0.00005 102 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 103 2PZ 0.00002 -0.00002 -0.00004 0.00014 0.00014 104 3S 0.00096 -0.00015 0.00056 0.00021 0.00042 105 3PX 0.00009 -0.00003 0.00004 0.00015 0.00041 106 3PY 0.00028 -0.00005 -0.00012 0.00018 0.00110 107 3PZ -0.00032 0.00011 -0.00013 -0.00010 0.00054 108 4XX -0.00007 0.00005 -0.00003 -0.00015 -0.00015 109 4YY -0.00004 0.00004 -0.00001 -0.00013 -0.00013 110 4ZZ -0.00003 0.00002 0.00000 -0.00014 -0.00013 111 4XY 0.00002 0.00001 -0.00001 0.00004 0.00008 112 4XZ 0.00001 -0.00001 0.00002 -0.00003 -0.00002 113 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 114 12 C 1S 0.00001 -0.00001 0.00003 -0.00009 -0.00025 115 2S 0.00010 -0.00010 0.00008 -0.00040 -0.00093 116 2PX -0.00002 0.00004 0.00004 -0.00006 -0.00005 117 2PY 0.00000 -0.00001 0.00004 -0.00007 -0.00013 118 2PZ -0.00002 0.00003 0.00002 -0.00002 -0.00005 119 3S -0.00084 0.00061 -0.00054 0.00143 0.00418 120 3PX 0.00003 -0.00014 -0.00018 0.00077 0.00116 121 3PY -0.00036 0.00023 -0.00038 0.00028 0.00133 122 3PZ 0.00013 -0.00029 -0.00029 -0.00005 0.00027 123 4XX -0.00003 0.00002 0.00004 -0.00002 -0.00012 124 4YY 0.00000 -0.00001 0.00003 -0.00018 -0.00028 125 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 126 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 127 4XZ -0.00001 0.00000 -0.00002 -0.00008 -0.00009 128 4YZ 0.00001 -0.00002 -0.00002 0.00000 -0.00001 129 13 C 1S -0.00002 0.00001 -0.00002 -0.00007 -0.00005 130 2S -0.00011 0.00008 -0.00005 -0.00009 -0.00007 131 2PX -0.00002 -0.00001 -0.00004 -0.00013 -0.00014 132 2PY 0.00000 0.00002 -0.00004 -0.00003 0.00001 133 2PZ 0.00002 -0.00002 0.00000 0.00005 -0.00002 134 3S 0.00080 -0.00053 0.00003 0.00021 -0.00052 135 3PX 0.00041 -0.00022 0.00022 0.00031 0.00031 136 3PY 0.00016 0.00006 0.00017 -0.00004 -0.00019 137 3PZ 0.00012 -0.00012 0.00006 -0.00029 -0.00052 138 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 139 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 140 4ZZ -0.00001 0.00001 -0.00002 -0.00003 -0.00003 141 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 142 4XZ 0.00002 -0.00002 0.00002 -0.00002 -0.00001 143 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 144 14 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 145 2S 0.00012 0.00007 -0.00005 -0.00009 0.00007 146 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 147 2PY 0.00000 -0.00002 0.00004 0.00003 0.00001 148 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 149 3S -0.00086 -0.00043 0.00003 0.00021 0.00052 150 3PX -0.00044 -0.00017 0.00022 0.00031 -0.00031 151 3PY 0.00015 -0.00008 -0.00017 0.00004 -0.00019 152 3PZ -0.00013 -0.00011 0.00006 -0.00029 0.00052 153 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00006 154 4YY 0.00002 0.00002 -0.00003 -0.00005 0.00004 155 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 156 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 157 4XZ -0.00002 -0.00002 0.00002 -0.00002 0.00001 158 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 159 15 C 1S -0.00001 -0.00001 0.00003 -0.00009 0.00025 160 2S -0.00011 -0.00008 0.00008 -0.00040 0.00093 161 2PX 0.00003 0.00004 0.00004 -0.00006 0.00005 162 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 163 2PZ 0.00002 0.00003 0.00002 -0.00002 0.00005 164 3S 0.00091 0.00051 -0.00054 0.00143 -0.00418 165 3PX -0.00005 -0.00014 -0.00018 0.00077 -0.00116 166 3PY -0.00038 -0.00018 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0.75457 5 2PZ 0.64392 6 3S 0.48907 7 3PX 0.27373 8 3PY 0.17607 9 3PZ 0.24779 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75458 20 2PZ 0.64391 21 3S 0.48906 22 3PX 0.27373 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 H 1S 0.52886 32 2S 0.31107 33 4 H 1S 0.52886 34 2S 0.31107 35 5 C 1S 1.99194 36 2S 0.71161 37 2PX 0.67632 38 2PY 0.53364 39 2PZ 0.77482 40 3S 0.44897 41 3PX 0.18880 42 3PY 0.10122 43 3PZ 0.28845 44 4XX 0.00762 45 4YY 0.00402 46 4ZZ 0.01050 47 4XY 0.02513 48 4XZ 0.01632 49 4YZ 0.01270 50 6 H 1S 0.54065 51 2S 0.33334 52 7 H 1S 0.54105 53 2S 0.30638 54 8 O 1S 1.99235 55 2S 0.89849 56 2PX 0.90462 57 2PY 0.96624 58 2PZ 1.04402 59 3S 1.01130 60 3PX 0.48633 61 3PY 0.56109 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 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4.863741 0.513838 -0.040452 11 C -0.000027 0.001624 0.002495 0.513838 4.863741 0.567563 12 C 0.000223 -0.020444 -0.000063 -0.040452 0.567563 4.996743 13 C -0.000003 0.000367 0.000172 -0.030117 -0.024796 0.371239 14 C -0.000003 0.000172 0.000367 -0.024796 -0.030117 -0.035092 15 C 0.000223 -0.000063 -0.020444 0.567561 -0.040453 -0.023077 16 H 0.000088 -0.000013 0.000455 0.366954 -0.050070 0.005863 17 H 0.000088 0.000455 -0.000013 -0.050071 0.366954 -0.049076 18 H 0.000003 0.000694 -0.000014 0.007059 -0.038391 0.361728 19 H -0.000001 0.000142 -0.000004 0.000899 0.003489 -0.037709 20 H -0.000001 -0.000004 0.000142 0.003490 0.000899 0.001629 21 H 0.000003 -0.000014 0.000694 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005807 0.001827 0.002205 23 H 0.000000 -0.000024 -0.000001 0.001827 -0.005806 -0.034289 13 14 15 16 17 18 1 C -0.008677 -0.016331 0.108679 0.000047 0.000247 0.000944 2 C -0.016330 -0.008677 -0.005098 0.000247 0.000047 -0.008925 3 H 0.000177 -0.002066 -0.025386 -0.000105 0.000012 -0.000045 4 H -0.002066 0.000177 0.001566 0.000012 -0.000105 0.000007 5 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 6 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 7 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 8 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000694 9 O 0.000172 0.000367 -0.020444 0.000455 -0.000013 -0.000014 10 C -0.030117 -0.024796 0.567561 0.366954 -0.050071 0.007059 11 C -0.024796 -0.030117 -0.040453 -0.050070 0.366954 -0.038391 12 C 0.371239 -0.035092 -0.023077 0.005863 -0.049076 0.361728 13 C 5.075083 0.329147 -0.035090 -0.000116 0.005622 -0.053191 14 C 0.329147 5.075084 0.371238 0.005622 -0.000116 0.005215 15 C -0.035090 0.371238 4.996750 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612034 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612036 -0.007911 18 H -0.053191 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356910 -0.028744 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356911 -0.037708 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035154 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 23 H 0.368641 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C 0.000464 -0.005288 -0.008926 0.002106 0.000388 2 C -0.005289 0.000464 0.000944 0.000388 0.002106 3 H -0.000511 0.007912 0.000007 -0.000275 0.000014 4 H 0.007913 -0.000511 -0.000045 0.000014 -0.000275 5 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000001 -0.000001 0.000003 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 10 C 0.000899 0.003490 -0.038391 -0.005807 0.001827 11 C 0.003489 0.000899 0.007059 0.001827 -0.005806 12 C -0.037709 0.001629 0.000197 0.002205 -0.034289 13 C 0.356910 -0.028744 0.005215 -0.035154 0.368641 14 C -0.028744 0.356911 -0.053191 0.368642 -0.035154 15 C 0.001629 -0.037708 0.361728 -0.034290 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625249 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625246 -0.001212 -0.043449 0.004711 21 H -0.000165 -0.001212 0.610156 -0.000542 -0.000109 22 H 0.004711 -0.043449 -0.000542 0.601472 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601474 Mulliken charges: 1 1 C 0.078410 2 C 0.078414 3 H 0.160071 4 H 0.160069 5 C 0.207926 6 H 0.126015 7 H 0.152578 8 O -0.478337 9 O -0.478339 10 C -0.101592 11 C -0.101595 12 C -0.147907 13 C -0.278294 14 C -0.278295 15 C -0.147910 16 H 0.123298 17 H 0.123297 18 H 0.124724 19 H 0.127345 20 H 0.127345 21 H 0.124724 22 H 0.149028 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238480 2 C 0.238483 5 C 0.486520 8 O -0.478337 9 O -0.478339 10 C 0.021706 11 C 0.021702 12 C -0.023183 13 C -0.001923 14 C -0.001922 15 C -0.023186 Electronic spatial extent (au): = 1485.1587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3031 ZZ= -62.1438 XY= 0.0001 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0001 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= -0.0001 ZZZ= -0.9036 XYY= -4.0792 XXY= -0.0001 XXZ= 0.4501 XZZ= 11.0204 YZZ= 0.0001 YYZ= -2.8064 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8888 YYYY= -453.5191 ZZZZ= -374.8211 XXXY= 0.0005 XXXZ= 18.8582 YYYX= 0.0002 YYYZ= -0.0003 ZZZX= 10.3954 ZZZY= -0.0003 XXYY= -281.2200 XXZZ= -255.2258 YYZZ= -134.5006 XXYZ= 0.0001 YYXZ= 1.1864 ZZXY= 0.0001 N-N= 6.491465931446D+02 E-N=-2.463400936821D+03 KE= 4.958692899194D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026202 2 O -19.168146 29.026417 3 O -10.286021 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891300 9 O -10.184982 15.885115 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102112 2.290470 13 O -1.006407 2.783781 14 O -0.830583 1.393775 15 O -0.761100 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871427 19 O -0.607851 1.696654 20 O -0.606735 1.505235 21 O -0.585295 1.405903 22 O -0.528810 1.344191 23 O -0.500668 1.235647 24 O -0.494693 0.988536 25 O -0.470844 1.372460 26 O -0.453095 1.129726 27 O -0.451443 1.558043 28 O -0.439882 1.455838 29 O -0.408474 1.373780 30 O -0.397518 1.222880 31 O -0.388483 1.335215 32 O -0.379532 1.738051 33 O -0.362682 1.577281 34 O -0.351210 2.030413 35 O -0.345827 1.372137 36 O -0.328503 2.080137 37 O -0.322522 1.474639 38 O -0.317248 1.376127 39 O -0.274649 1.485688 40 O -0.196482 1.364451 41 O -0.190515 1.731276 42 V -0.004620 1.485931 43 V 0.015433 1.609504 44 V 0.081001 0.915247 45 V 0.109308 1.687704 46 V 0.112676 1.183773 47 V 0.119651 0.934083 48 V 0.130578 1.027780 49 V 0.133834 1.168549 50 V 0.145664 1.769723 51 V 0.154505 1.476272 52 V 0.169648 1.340504 53 V 0.171651 1.165966 54 V 0.175192 1.480713 55 V 0.180018 1.673972 56 V 0.197235 1.280008 57 V 0.202998 1.210212 58 V 0.212508 2.247421 59 V 0.242898 1.377317 60 V 0.243185 1.426403 61 V 0.247893 1.298381 62 V 0.305769 1.659869 63 V 0.317430 1.461577 64 V 0.328671 1.784401 65 V 0.375845 2.420533 66 V 0.435524 1.974851 67 V 0.470780 1.836063 68 V 0.482677 1.849510 69 V 0.487319 1.723772 70 V 0.505735 1.943582 71 V 0.530409 2.089218 72 V 0.534097 2.108657 73 V 0.546822 2.682772 74 V 0.570173 2.010592 75 V 0.573647 2.105169 76 V 0.582499 1.892899 77 V 0.582920 2.333179 78 V 0.605968 2.037501 79 V 0.626449 1.941505 80 V 0.646685 2.544746 81 V 0.651716 2.585740 82 V 0.680283 2.396473 83 V 0.691772 2.207459 84 V 0.725479 2.419977 85 V 0.738151 2.502926 86 V 0.747104 2.102221 87 V 0.763057 2.595410 88 V 0.804861 2.689978 89 V 0.813027 2.493338 90 V 0.824738 2.636229 91 V 0.835675 2.550310 92 V 0.847815 2.543831 93 V 0.849114 2.717504 94 V 0.859115 2.467548 95 V 0.866605 2.758926 96 V 0.882299 2.477139 97 V 0.888054 2.763390 98 V 0.891083 2.716576 99 V 0.897250 2.421018 100 V 0.904018 2.640408 101 V 0.919499 2.645897 102 V 0.950552 2.581715 103 V 0.962275 2.723174 104 V 0.973369 2.502652 105 V 0.985605 2.701817 106 V 1.011355 2.626861 107 V 1.053433 2.444090 108 V 1.076115 2.863425 109 V 1.120433 2.670294 110 V 1.129671 2.448781 111 V 1.140316 2.491341 112 V 1.148106 2.912365 113 V 1.199614 2.731632 114 V 1.202988 2.410011 115 V 1.251518 2.443013 116 V 1.289964 2.614522 117 V 1.314326 3.088330 118 V 1.329326 2.513755 119 V 1.399919 2.550924 120 V 1.415040 2.593794 121 V 1.441400 2.613821 122 V 1.462977 2.614743 123 V 1.486728 2.665677 124 V 1.533137 2.751272 125 V 1.563862 2.815550 126 V 1.584154 2.784686 127 V 1.628999 2.826461 128 V 1.644023 2.794669 129 V 1.679854 2.875091 130 V 1.732425 2.883878 131 V 1.746846 2.873351 132 V 1.759802 3.108723 133 V 1.792158 3.008152 134 V 1.857994 3.081150 135 V 1.870895 3.167633 136 V 1.893814 3.375214 137 V 1.898637 3.266034 138 V 1.944171 3.272839 139 V 1.961287 3.454043 140 V 1.963134 3.439922 141 V 1.988869 3.731250 142 V 2.013161 3.677573 143 V 2.015461 3.676365 144 V 2.023240 3.500479 145 V 2.059256 3.569058 146 V 2.077817 3.498410 147 V 2.098810 3.469736 148 V 2.113563 3.535457 149 V 2.181233 3.674437 150 V 2.183726 3.631560 151 V 2.237844 3.551369 152 V 2.261895 3.625859 153 V 2.278222 3.580926 154 V 2.279626 3.533978 155 V 2.316282 3.724492 156 V 2.318615 3.591505 157 V 2.372397 3.754117 158 V 2.414591 3.847199 159 V 2.448605 3.809400 160 V 2.459892 3.794916 161 V 2.464065 3.874415 162 V 2.482328 3.840161 163 V 2.510891 4.035284 164 V 2.550411 3.953409 165 V 2.590776 4.382854 166 V 2.633656 4.414809 167 V 2.648746 4.252936 168 V 2.674130 4.230537 169 V 2.691908 4.389546 170 V 2.701512 4.314830 171 V 2.754758 4.306829 172 V 2.767592 4.287610 173 V 2.803457 4.638538 174 V 2.888683 4.501868 175 V 2.896747 4.660077 176 V 2.943394 4.756897 177 V 3.132755 4.935405 178 V 3.137585 4.878545 179 V 4.011882 10.923882 180 V 4.124317 10.774110 181 V 4.127732 10.127355 182 V 4.223121 10.317907 183 V 4.288359 10.231829 184 V 4.360763 10.435627 185 V 4.379909 10.329737 186 V 4.448625 10.394581 187 V 4.509003 10.502711 188 V 4.603257 10.567477 189 V 4.870958 11.529678 Total kinetic energy from orbitals= 4.958692899194D+02 1\1\GINC-CX1-1-12-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\23-Jan-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,-0 .7165245903,-0.6915519507,-0.8713918097\C,-0.7166662412,0.6918460346,- 0.8710367272\H,-0.388483025,-1.3458513854,-1.6674526661\H,-0.388758731 3,1.3466131791,-1.6667685584\C,-2.5787318051,-0.0003098561,0.173725040 6\H,-3.4676297459,-0.0002283455,-0.4818974462\H,-2.87700402,-0.0006078 923,1.2258320128\O,-1.7806138247,1.1438892756,-0.0940429977\O,-1.78037 45964,-1.1442087753,-0.0946087501\C,0.7852769321,-0.7060592693,1.52895 06744\C,0.7851315376,0.7053765228,1.5293338581\C,1.1076812567,1.366406 675,0.3584106709\C,2.1155165266,0.7792206391,-0.6078093664\C,2.1156987 043,-0.7784410041,-0.6082116281\C,1.107973261,-1.366376093,0.357669692 9\H,0.3185460977,-1.245957549,2.3489569336\H,0.318293567,1.244729647,2 .349637508\H,0.9701570326,2.4453515291,0.3061901928\H,1.9442198794,1.1 724011055,-1.6189353068\H,1.9445347129,-1.1711379083,-1.6195477255\H,0 .970679274,-2.4453206401,0.3048438534\H,3.1130264363,-1.1394439,-0.321 490869\H,3.1127713617,1.1403099613,-0.3209445862\\Version=ES64L-G09Rev D.01\State=1-A\HF=-500.4905865\RMSD=6.339e-09\RMSF=1.011e-06\Dipole=0. 0623535,0.0001116,-0.4248725\Quadrupole=0.4502347,-1.7111653,1.2609306 ,0.0007709,-2.1262508,-0.0009259\PG=C01 [X(C9H12O2)]\\@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 1 hours 30 minutes 1.9 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 23 15:45:30 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,-0.7165245903,-0.6915519507,-0.8713918097 C,0,-0.7166662412,0.6918460346,-0.8710367272 H,0,-0.388483025,-1.3458513854,-1.6674526661 H,0,-0.3887587313,1.3466131791,-1.6667685584 C,0,-2.5787318051,-0.0003098561,0.1737250406 H,0,-3.4676297459,-0.0002283455,-0.4818974462 H,0,-2.87700402,-0.0006078923,1.2258320128 O,0,-1.7806138247,1.1438892756,-0.0940429977 O,0,-1.7803745964,-1.1442087753,-0.0946087501 C,0,0.7852769321,-0.7060592693,1.5289506744 C,0,0.7851315376,0.7053765228,1.5293338581 C,0,1.1076812567,1.366406675,0.3584106709 C,0,2.1155165266,0.7792206391,-0.6078093664 C,0,2.1156987043,-0.7784410041,-0.6082116281 C,0,1.107973261,-1.366376093,0.3576696929 H,0,0.3185460977,-1.245957549,2.3489569336 H,0,0.318293567,1.244729647,2.349637508 H,0,0.9701570326,2.4453515291,0.3061901928 H,0,1.9442198794,1.1724011055,-1.6189353068 H,0,1.9445347129,-1.1711379083,-1.6195477255 H,0,0.970679274,-2.4453206401,0.3048438534 H,0,3.1130264363,-1.1394439,-0.321490869 H,0,3.1127713617,1.1403099613,-0.3209445862 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.3929 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.301 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(2,12) 2.301 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1045 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0936 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.4205 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.4205 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0871 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3828 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0871 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5146 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0889 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5577 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0983 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0987 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.5146 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0983 calculate D2E/DX2 analytically ! ! R24 R(14,22) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(15,21) 1.0889 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 127.2481 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.9511 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.0504 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 116.4616 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 88.5805 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 102.2642 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 127.2475 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 108.9514 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 107.0502 calculate D2E/DX2 analytically ! ! A10 A(4,2,8) 116.4614 calculate D2E/DX2 analytically ! ! A11 A(4,2,12) 88.5818 calculate D2E/DX2 analytically ! ! A12 A(8,2,12) 102.2641 calculate D2E/DX2 analytically ! ! A13 A(6,5,7) 110.5833 calculate D2E/DX2 analytically ! ! A14 A(6,5,8) 109.8899 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 109.891 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 109.5614 calculate D2E/DX2 analytically ! ! A17 A(7,5,9) 109.5608 calculate D2E/DX2 analytically ! ! A18 A(8,5,9) 107.2924 calculate D2E/DX2 analytically ! ! A19 A(2,8,5) 105.8377 calculate D2E/DX2 analytically ! ! A20 A(1,9,5) 105.8375 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 118.5409 calculate D2E/DX2 analytically ! ! A22 A(11,10,16) 119.7622 calculate D2E/DX2 analytically ! ! A23 A(15,10,16) 120.1311 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 118.5414 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 119.762 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 120.1309 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 97.3171 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 94.1898 calculate D2E/DX2 analytically ! ! A29 A(2,12,18) 99.4806 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 120.669 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 119.0003 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 115.9487 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 112.8251 calculate D2E/DX2 analytically ! ! A34 A(12,13,19) 110.1648 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 108.0584 calculate D2E/DX2 analytically ! ! A36 A(14,13,19) 110.9629 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 109.1842 calculate D2E/DX2 analytically ! ! A38 A(19,13,23) 105.3236 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 112.8256 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9628 calculate D2E/DX2 analytically ! ! A41 A(13,14,22) 109.1841 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 110.1649 calculate D2E/DX2 analytically ! ! A43 A(15,14,22) 108.0577 calculate D2E/DX2 analytically ! ! A44 A(20,14,22) 105.3238 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 97.3168 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 94.1911 calculate D2E/DX2 analytically ! ! A47 A(1,15,21) 99.4797 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 120.6686 calculate D2E/DX2 analytically ! ! A49 A(10,15,21) 119.0009 calculate D2E/DX2 analytically ! ! A50 A(14,15,21) 115.9484 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) 148.5333 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,12) -101.5759 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,4) -148.534 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,8) -0.0009 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,12) 109.8899 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,4) 101.5751 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) -109.8918 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -0.001 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,5) 10.7236 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,5) -141.6217 calculate D2E/DX2 analytically ! ! D12 D(15,1,9,5) 123.7964 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 57.0968 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) -64.5746 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,21) 178.2288 calculate D2E/DX2 analytically ! ! D16 D(3,1,15,10) -174.1705 calculate D2E/DX2 analytically ! ! D17 D(3,1,15,14) 64.1582 calculate D2E/DX2 analytically ! ! D18 D(3,1,15,21) -53.0385 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) -57.3781 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) -179.0495 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,21) 63.7539 calculate D2E/DX2 analytically ! ! D22 D(1,2,8,5) -10.7222 calculate D2E/DX2 analytically ! ! D23 D(4,2,8,5) 141.622 calculate D2E/DX2 analytically ! ! D24 D(12,2,8,5) -123.7948 calculate D2E/DX2 analytically ! ! D25 D(1,2,12,11) -57.0944 calculate D2E/DX2 analytically ! ! D26 D(1,2,12,13) 64.5771 calculate D2E/DX2 analytically ! ! D27 D(1,2,12,18) -178.2261 calculate D2E/DX2 analytically ! ! D28 D(4,2,12,11) 174.173 calculate D2E/DX2 analytically ! ! D29 D(4,2,12,13) -64.1554 calculate D2E/DX2 analytically ! ! D30 D(4,2,12,18) 53.0414 calculate D2E/DX2 analytically ! ! D31 D(8,2,12,11) 57.3806 calculate D2E/DX2 analytically ! ! D32 D(8,2,12,13) 179.0522 calculate D2E/DX2 analytically ! ! D33 D(8,2,12,18) -63.751 calculate D2E/DX2 analytically ! ! D34 D(6,5,8,2) -102.175 calculate D2E/DX2 analytically ! ! D35 D(7,5,8,2) 136.1348 calculate D2E/DX2 analytically ! ! D36 D(9,5,8,2) 17.2693 calculate D2E/DX2 analytically ! ! D37 D(6,5,9,1) 102.1738 calculate D2E/DX2 analytically ! ! D38 D(7,5,9,1) -136.1357 calculate D2E/DX2 analytically ! ! D39 D(8,5,9,1) -17.2698 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0005 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) 165.7566 calculate D2E/DX2 analytically ! ! D42 D(16,10,11,12) -165.7557 calculate D2E/DX2 analytically ! ! D43 D(16,10,11,17) 0.0003 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) -66.0248 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) 33.2872 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,21) -171.1561 calculate D2E/DX2 analytically ! ! D47 D(16,10,15,1) 99.6774 calculate D2E/DX2 analytically ! ! D48 D(16,10,15,14) -161.0107 calculate D2E/DX2 analytically ! ! D49 D(16,10,15,21) -5.4539 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,2) 66.0236 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) -33.287 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,18) 171.156 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,2) -99.6784 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) 161.0109 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,18) 5.454 calculate D2E/DX2 analytically ! ! D56 D(2,12,13,14) -69.5253 calculate D2E/DX2 analytically ! ! D57 D(2,12,13,19) 55.09 calculate D2E/DX2 analytically ! ! D58 D(2,12,13,23) 169.6628 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) 31.539 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,19) 156.1544 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -89.2729 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,14) -172.1944 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,19) -47.5791 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,23) 66.9936 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) 0.0018 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 124.1803 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,22) -120.1653 calculate D2E/DX2 analytically ! ! D68 D(19,13,14,15) -124.1761 calculate D2E/DX2 analytically ! ! D69 D(19,13,14,20) 0.0023 calculate D2E/DX2 analytically ! ! D70 D(19,13,14,22) 115.6568 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.1695 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -115.652 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,22) 0.0024 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) 69.5229 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) -31.5418 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,21) 172.1916 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) -55.0928 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -156.1576 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,21) 47.5759 calculate D2E/DX2 analytically ! ! D80 D(22,14,15,1) -169.6654 calculate D2E/DX2 analytically ! ! D81 D(22,14,15,10) 89.2698 calculate D2E/DX2 analytically ! ! D82 D(22,14,15,21) -66.9967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716525 -0.691552 -0.871392 2 6 0 -0.716666 0.691846 -0.871037 3 1 0 -0.388483 -1.345851 -1.667453 4 1 0 -0.388759 1.346613 -1.666769 5 6 0 -2.578732 -0.000310 0.173725 6 1 0 -3.467630 -0.000228 -0.481897 7 1 0 -2.877004 -0.000608 1.225832 8 8 0 -1.780614 1.143889 -0.094043 9 8 0 -1.780375 -1.144209 -0.094609 10 6 0 0.785277 -0.706059 1.528951 11 6 0 0.785132 0.705377 1.529334 12 6 0 1.107681 1.366407 0.358411 13 6 0 2.115517 0.779221 -0.607809 14 6 0 2.115699 -0.778441 -0.608212 15 6 0 1.107973 -1.366376 0.357670 16 1 0 0.318546 -1.245958 2.348957 17 1 0 0.318294 1.244730 2.349638 18 1 0 0.970157 2.445352 0.306190 19 1 0 1.944220 1.172401 -1.618935 20 1 0 1.944535 -1.171138 -1.619548 21 1 0 0.970679 -2.445321 0.304844 22 1 0 3.113026 -1.139444 -0.321491 23 1 0 3.112771 1.140310 -0.320945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383398 0.000000 3 H 1.081403 2.212282 0.000000 4 H 2.212277 1.081403 2.692465 0.000000 5 C 2.244527 2.244526 3.161899 3.161898 0.000000 6 H 2.863252 2.863249 3.563339 3.563334 1.104527 7 H 3.089243 3.089241 4.046420 4.046419 1.093570 8 O 2.259514 1.392856 3.257676 2.109934 1.420522 9 O 1.392863 2.259516 2.109943 3.257679 1.420522 10 C 2.831477 3.157517 3.464685 3.975481 3.694763 11 C 3.157509 2.831494 3.975469 3.464718 3.694759 12 C 3.012530 2.301047 3.701212 2.518149 3.935945 13 C 3.202047 2.845731 3.450911 2.777539 4.822285 14 C 2.845752 3.202048 2.777566 3.450899 4.822301 15 C 2.301037 3.012525 2.518119 3.701198 3.935958 16 H 3.427737 3.898090 4.079389 4.831951 3.831121 17 H 3.898085 3.427764 4.831941 4.079439 3.831119 18 H 3.751234 2.702965 4.484907 2.635611 4.312009 19 H 3.333572 2.805459 3.432995 2.339963 5.004595 20 H 2.805526 3.333612 2.340041 3.433010 5.004658 21 H 2.702941 3.751219 2.635547 4.484873 4.312028 22 H 3.894671 4.280440 3.756965 4.500306 5.825717 23 H 4.280446 3.894652 4.500318 3.756929 5.825712 6 7 8 9 10 6 H 0.000000 7 H 1.806981 0.000000 8 O 2.074960 2.062526 0.000000 9 O 2.074973 2.062519 2.288098 0.000000 10 C 4.756987 3.741904 3.555308 3.067652 0.000000 11 C 4.756985 3.741893 3.067686 3.555275 1.411436 12 C 4.848431 4.301031 2.931975 3.853477 2.401921 13 C 5.638698 5.375466 3.946742 4.375034 2.922557 14 C 5.638717 5.375483 4.375040 3.946766 2.518477 15 C 4.848441 4.301055 3.853493 2.931973 1.382769 16 H 4.888835 3.608857 4.010747 3.222861 1.087078 17 H 4.888837 3.608841 3.222911 4.010707 2.167297 18 H 5.127952 4.650710 3.069321 4.539935 3.385368 19 H 5.652967 5.719515 4.024984 4.643582 3.844600 20 H 5.653035 5.719577 4.643624 4.025061 3.387214 21 H 5.127965 4.650753 4.539951 3.069324 2.134910 22 H 6.680462 6.290598 5.404911 4.898660 3.005058 23 H 6.680450 6.290598 4.898644 5.404917 3.499775 11 12 13 14 15 11 C 0.000000 12 C 1.382773 0.000000 13 C 2.518483 1.514629 0.000000 14 C 2.922537 2.559459 1.557662 0.000000 15 C 2.401912 2.732783 2.559468 1.514630 0.000000 16 H 2.167300 3.377789 4.009104 3.491873 2.145442 17 H 1.087078 2.145442 3.491876 4.009084 3.377781 18 H 2.134907 1.088927 2.218837 3.541361 3.814566 19 H 3.387211 2.155767 1.098321 2.203804 3.324405 20 H 3.844604 3.324421 2.203803 1.098321 2.155769 21 H 3.385365 3.814565 3.541363 2.218835 1.088927 22 H 3.499716 3.280695 2.181348 1.098724 2.129083 23 H 3.005096 2.129091 1.098724 2.181349 3.280733 16 17 18 19 20 16 H 0.000000 17 H 2.490687 0.000000 18 H 4.268871 2.458067 0.000000 19 H 4.922951 4.289340 2.505057 0.000000 20 H 4.289343 4.922957 4.211517 2.343539 0.000000 21 H 2.458078 4.268871 4.890672 4.211486 2.505039 22 H 3.866750 4.541998 4.223344 2.897257 1.746805 23 H 4.542064 3.866784 2.585967 1.746803 2.897229 21 22 23 21 H 0.000000 22 H 2.585974 0.000000 23 H 4.223377 2.279754 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 0.755801 0.691678 -0.889939 2 6 0 0.755801 -0.691720 -0.889907 3 1 0 0.450592 1.346197 -1.694852 4 1 0 0.450593 -1.346268 -1.694797 5 6 0 2.587468 0.000003 0.207549 6 1 0 3.494651 -0.000015 -0.422530 7 1 0 2.855701 0.000025 1.267712 8 8 0 1.797180 -1.144053 -0.083078 9 8 0 1.797173 1.144046 -0.083109 10 6 0 -0.813652 0.705777 1.466728 11 6 0 -0.813652 -0.705659 1.466782 12 6 0 -1.102835 -1.366383 0.287003 13 6 0 -2.082730 -0.778869 -0.707348 14 6 0 -2.082753 0.778793 -0.707387 15 6 0 -1.102847 1.366400 0.286901 16 1 0 -0.370378 1.245436 2.299803 17 1 0 -0.370381 -1.245251 2.299902 18 1 0 -0.963984 -2.445329 0.238459 19 1 0 -1.882786 -1.171830 -1.713287 20 1 0 -1.882861 1.171709 -1.713353 21 1 0 -0.964004 2.445343 0.238256 22 1 0 -3.087797 1.139830 -0.449058 23 1 0 -3.087774 -1.139924 -0.449044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534196 0.9990617 0.9274377 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.428256401493 1.307082598721 -1.681740743673 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 1.428256401493 1.307082598721 -1.681740743673 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 1.428256401493 1.307082598721 -1.681740743673 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.428256401493 1.307082598721 -1.681740743673 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.428257147533 -1.307160825263 -1.681680778047 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 1.428257147533 -1.307160825263 -1.681680778047 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 1.428257147533 -1.307160825263 -1.681680778047 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.428257147533 -1.307160825263 -1.681680778047 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.851495583156 2.543943836510 -3.202805640119 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.851495583156 2.543943836510 -3.202805640119 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.851497439476 -2.544077002588 -3.202702111982 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.851497439476 -2.544077002588 -3.202702111982 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 13 S 6 bf 35 - 35 4.889606815545 0.000005701709 0.392210315083 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 C5 Shell 14 SP 3 bf 36 - 39 4.889606815545 0.000005701709 0.392210315083 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 C5 Shell 15 SP 1 bf 40 - 43 4.889606815545 0.000005701709 0.392210315083 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 16 D 1 bf 44 - 49 4.889606815545 0.000005701709 0.392210315083 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 17 S 3 bf 50 - 50 6.603934006044 -0.000029145746 -0.798466559347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 18 S 1 bf 51 - 51 6.603934006044 -0.000029145746 -0.798466559347 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 5.396491873463 0.000046975193 2.395629360699 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 5.396491873463 0.000046975193 2.395629360699 0.1612777588D+00 0.1000000000D+01 Atom O8 Shell 21 S 6 bf 54 - 54 3.396177242100 -2.161945929016 -0.156995267836 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 O8 Shell 22 SP 3 bf 55 - 58 3.396177242100 -2.161945929016 -0.156995267836 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 O8 Shell 23 SP 1 bf 59 - 62 3.396177242100 -2.161945929016 -0.156995267836 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O8 Shell 24 D 1 bf 63 - 68 3.396177242100 -2.161945929016 -0.156995267836 0.8000000000D+00 0.1000000000D+01 Atom O9 Shell 25 S 6 bf 69 - 69 3.396165515159 2.161932907875 -0.157054020261 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 O9 Shell 26 SP 3 bf 70 - 73 3.396165515159 2.161932907875 -0.157054020261 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 O9 Shell 27 SP 1 bf 74 - 77 3.396165515159 2.161932907875 -0.157054020261 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O9 Shell 28 D 1 bf 78 - 83 3.396165515159 2.161932907875 -0.157054020261 0.8000000000D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.537580283280 1.333725084647 2.771714841087 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 C10 Shell 30 SP 3 bf 85 - 88 -1.537580283280 1.333725084647 2.771714841087 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 C10 Shell 31 SP 1 bf 89 - 92 -1.537580283280 1.333725084647 2.771714841087 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.537580283280 1.333725084647 2.771714841087 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -1.537578996991 -1.333502127099 2.771815556982 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 -1.537578996991 -1.333502127099 2.771815556982 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 -1.537578996991 -1.333502127099 2.771815556982 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -1.537578996991 -1.333502127099 2.771815556982 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -2.084056522491 -2.582088967357 0.542357206538 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 C12 Shell 38 SP 3 bf 115 - 118 -2.084056522491 -2.582088967357 0.542357206538 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 C12 Shell 39 SP 1 bf 119 - 122 -2.084056522491 -2.582088967357 0.542357206538 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -2.084056522491 -2.582088967357 0.542357206538 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -3.935789445033 -1.471848171888 -1.336693711117 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 C13 Shell 42 SP 3 bf 130 - 133 -3.935789445033 -1.471848171888 -1.336693711117 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 C13 Shell 43 SP 1 bf 134 - 137 -3.935789445033 -1.471848171888 -1.336693711117 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -3.935789445033 -1.471848171888 -1.336693711117 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -3.935833001340 1.471705858439 -1.336767077806 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 46 SP 3 bf 145 - 148 -3.935833001340 1.471705858439 -1.336767077806 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 47 SP 1 bf 149 - 152 -3.935833001340 1.471705858439 -1.336767077806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -3.935833001340 1.471705858439 -1.336767077806 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -2.084078888721 2.582122260581 0.542163399078 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 C15 Shell 50 SP 3 bf 160 - 163 -2.084078888721 2.582122260581 0.542163399078 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 C15 Shell 51 SP 1 bf 164 - 167 -2.084078888721 2.582122260581 0.542163399078 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -2.084078888721 2.582122260581 0.542163399078 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -0.699913680856 2.353533234841 4.345998602512 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -0.699913680856 2.353533234841 4.345998602512 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -0.699919277373 -2.353183644619 4.346184406137 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -0.699919277373 -2.353183644619 4.346184406137 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -1.821665423111 -4.621002487162 0.450622919141 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -1.821665423111 -4.621002487162 0.450622919141 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -3.557949499843 -2.214437746936 -3.237642339989 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -3.557949499843 -2.214437746936 -3.237642339989 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 -3.558091605689 2.214209357904 -3.237768523933 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 -3.558091605689 2.214209357904 -3.237768523933 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -1.821703721816 4.621028913107 0.450237818772 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -1.821703721816 4.621028913107 0.450237818772 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -5.835090656167 2.153967001127 -0.848597116309 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 -5.835090656167 2.153967001127 -0.848597116309 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.835046455642 -2.154143597453 -0.848570559557 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 -5.835046455642 -2.154143597453 -0.848570559557 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 649.1465931446 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=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586540 A.U. after 1 cycles NFock= 1 Conv=0.53D-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. 48 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 6 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.05D-13 9.82D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.80D-16 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 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 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18578 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -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 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32850 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11268 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24319 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53410 0.54682 0.57017 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74710 Alpha virt. eigenvalues -- 0.76306 0.80486 0.81303 0.82474 0.83568 Alpha virt. eigenvalues -- 0.84781 0.84911 0.85911 0.86660 0.88230 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98560 1.01135 Alpha virt. eigenvalues -- 1.05343 1.07612 1.12043 1.12967 1.14032 Alpha virt. eigenvalues -- 1.14811 1.19961 1.20299 1.25152 1.28996 Alpha virt. eigenvalues -- 1.31433 1.32933 1.39992 1.41504 1.44140 Alpha virt. eigenvalues -- 1.46298 1.48673 1.53314 1.56386 1.58415 Alpha virt. eigenvalues -- 1.62900 1.64402 1.67985 1.73243 1.74685 Alpha virt. eigenvalues -- 1.75980 1.79216 1.85799 1.87089 1.89381 Alpha virt. eigenvalues -- 1.89864 1.94417 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05926 2.07782 Alpha virt. eigenvalues -- 2.09881 2.11356 2.18123 2.18373 2.23784 Alpha virt. eigenvalues -- 2.26189 2.27822 2.27963 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44860 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48233 2.51089 2.55041 2.59078 2.63366 Alpha virt. eigenvalues -- 2.64875 2.67413 2.69191 2.70151 2.75476 Alpha virt. eigenvalues -- 2.76759 2.80346 2.88868 2.89675 2.94339 Alpha virt. eigenvalues -- 3.13276 3.13758 4.01188 4.12432 4.12773 Alpha virt. eigenvalues -- 4.22312 4.28836 4.36076 4.37991 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60326 4.87096 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00001 0.00000 -0.00012 0.70198 0.70243 2 2S -0.00015 0.00025 -0.00037 0.03460 0.03562 3 2PX -0.00021 0.00014 0.00006 0.00042 0.00032 4 2PY -0.00009 0.00013 0.00013 0.00028 -0.00007 5 2PZ -0.00018 0.00014 0.00003 0.00052 0.00061 6 3S 0.00162 -0.00133 0.00100 -0.00727 -0.01891 7 3PX 0.00106 -0.00038 0.00084 0.00005 0.00002 8 3PY 0.00046 -0.00049 -0.00051 -0.00055 0.00447 9 3PZ 0.00097 -0.00038 0.00071 -0.00060 -0.00249 10 4XX -0.00009 0.00005 0.00012 -0.00638 -0.00611 11 4YY -0.00014 -0.00001 -0.00003 -0.00643 -0.00590 12 4ZZ -0.00007 0.00000 -0.00006 -0.00634 -0.00607 13 4XY -0.00003 0.00007 -0.00004 0.00009 -0.00004 14 4XZ -0.00006 0.00004 0.00017 0.00020 0.00020 15 4YZ -0.00003 0.00007 0.00001 -0.00008 -0.00001 16 2 C 1S 0.00001 0.00000 -0.00012 0.70208 -0.70232 17 2S 0.00016 0.00025 -0.00037 0.03460 -0.03562 18 2PX 0.00022 0.00014 0.00006 0.00042 -0.00032 19 2PY -0.00009 -0.00012 -0.00013 -0.00028 -0.00007 20 2PZ 0.00018 0.00014 0.00003 0.00052 -0.00061 21 3S -0.00164 -0.00130 0.00100 -0.00727 0.01891 22 3PX -0.00107 -0.00036 0.00084 0.00005 -0.00002 23 3PY 0.00047 0.00049 0.00051 0.00055 0.00447 24 3PZ -0.00097 -0.00036 0.00071 -0.00060 0.00249 25 4XX 0.00009 0.00005 0.00012 -0.00638 0.00611 26 4YY 0.00014 -0.00001 -0.00003 -0.00643 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0.00000 0.00000 -0.00004 183 2S 0.00000 0.00002 0.00000 -0.00016 -0.00166 184 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 185 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 0.00000 -0.00010 0.00037 188 23 H 1S 0.00000 0.00000 0.00000 -0.00010 -0.00052 189 2S 0.00000 -0.00006 -0.00016 -0.00027 -0.00805 181 182 183 184 185 181 2S 0.17241 182 20 H 1S -0.00166 0.21677 183 2S -0.00812 0.11803 0.17241 184 21 H 1S 0.00000 -0.00001 -0.00039 0.21689 185 2S -0.00016 -0.00029 -0.00053 0.11507 0.16313 186 22 H 1S 0.00043 -0.00052 -0.00875 0.00000 -0.00010 187 2S 0.00391 -0.00805 -0.02613 -0.00016 -0.00027 188 23 H 1S -0.00875 0.00000 0.00043 0.00000 0.00000 189 2S -0.02613 0.00037 0.00391 0.00000 -0.00010 186 187 188 189 186 22 H 1S 0.21519 187 2S 0.11332 0.15965 188 23 H 1S -0.00005 -0.00190 0.21519 189 2S -0.00190 -0.00682 0.11332 0.15965 Gross orbital populations: 1 1 1 C 1S 1.99220 2 2S 0.70368 3 2PX 0.60644 4 2PY 0.75457 5 2PZ 0.64392 6 3S 0.48907 7 3PX 0.27373 8 3PY 0.17607 9 3PZ 0.24779 10 4XX -0.00674 11 4YY 0.00492 12 4ZZ -0.00147 13 4XY 0.01211 14 4XZ 0.01183 15 4YZ 0.01347 16 2 C 1S 1.99220 17 2S 0.70368 18 2PX 0.60644 19 2PY 0.75458 20 2PZ 0.64391 21 3S 0.48906 22 3PX 0.27373 23 3PY 0.17607 24 3PZ 0.24779 25 4XX -0.00674 26 4YY 0.00492 27 4ZZ -0.00147 28 4XY 0.01211 29 4XZ 0.01183 30 4YZ 0.01347 31 3 H 1S 0.52886 32 2S 0.31107 33 4 H 1S 0.52886 34 2S 0.31107 35 5 C 1S 1.99194 36 2S 0.71161 37 2PX 0.67632 38 2PY 0.53364 39 2PZ 0.77482 40 3S 0.44897 41 3PX 0.18880 42 3PY 0.10122 43 3PZ 0.28845 44 4XX 0.00762 45 4YY 0.00402 46 4ZZ 0.01050 47 4XY 0.02513 48 4XZ 0.01632 49 4YZ 0.01270 50 6 H 1S 0.54065 51 2S 0.33334 52 7 H 1S 0.54105 53 2S 0.30638 54 8 O 1S 1.99235 55 2S 0.89849 56 2PX 0.90462 57 2PY 0.96624 58 2PZ 1.04402 59 3S 1.01130 60 3PX 0.48633 61 3PY 0.56109 62 3PZ 0.60066 63 4XX 0.00299 64 4YY -0.00142 65 4ZZ -0.00756 66 4XY 0.00877 67 4XZ 0.00462 68 4YZ 0.00584 69 9 O 1S 1.99235 70 2S 0.89849 71 2PX 0.90462 72 2PY 0.96624 73 2PZ 1.04402 74 3S 1.01131 75 3PX 0.48633 76 3PY 0.56110 77 3PZ 0.60066 78 4XX 0.00299 79 4YY -0.00142 80 4ZZ -0.00756 81 4XY 0.00877 82 4XZ 0.00462 83 4YZ 0.00584 84 10 C 1S 1.99196 85 2S 0.70788 86 2PX 0.60696 87 2PY 0.74878 88 2PZ 0.72129 89 3S 0.49775 90 3PX 0.40281 91 3PY 0.20002 92 3PZ 0.21532 93 4XX -0.01975 94 4YY 0.00166 95 4ZZ 0.00312 96 4XY 0.00646 97 4XZ 0.00532 98 4YZ 0.01200 99 11 C 1S 1.99196 100 2S 0.70788 101 2PX 0.60696 102 2PY 0.74878 103 2PZ 0.72129 104 3S 0.49775 105 3PX 0.40282 106 3PY 0.20002 107 3PZ 0.21533 108 4XX -0.01975 109 4YY 0.00166 110 4ZZ 0.00313 111 4XY 0.00646 112 4XZ 0.00532 113 4YZ 0.01200 114 12 C 1S 1.99262 115 2S 0.70375 116 2PX 0.60226 117 2PY 0.72574 118 2PZ 0.69717 119 3S 0.58678 120 3PX 0.33971 121 3PY 0.24543 122 3PZ 0.24618 123 4XX -0.01606 124 4YY 0.01166 125 4ZZ -0.00554 126 4XY 0.00345 127 4XZ 0.00783 128 4YZ 0.00693 129 13 C 1S 1.99218 130 2S 0.68146 131 2PX 0.70886 132 2PY 0.68425 133 2PZ 0.71024 134 3S 0.58576 135 3PX 0.31162 136 3PY 0.27242 137 3PZ 0.30475 138 4XX 0.00442 139 4YY -0.00230 140 4ZZ 0.00462 141 4XY 0.00713 142 4XZ 0.00536 143 4YZ 0.00752 144 14 C 1S 1.99218 145 2S 0.68146 146 2PX 0.70886 147 2PY 0.68425 148 2PZ 0.71024 149 3S 0.58576 150 3PX 0.31162 151 3PY 0.27242 152 3PZ 0.30475 153 4XX 0.00442 154 4YY -0.00230 155 4ZZ 0.00462 156 4XY 0.00713 157 4XZ 0.00535 158 4YZ 0.00752 159 15 C 1S 1.99262 160 2S 0.70375 161 2PX 0.60226 162 2PY 0.72573 163 2PZ 0.69718 164 3S 0.58678 165 3PX 0.33970 166 3PY 0.24543 167 3PZ 0.24618 168 4XX -0.01606 169 4YY 0.01166 170 4ZZ -0.00554 171 4XY 0.00345 172 4XZ 0.00783 173 4YZ 0.00693 174 16 H 1S 0.53326 175 2S 0.34344 176 17 H 1S 0.53326 177 2S 0.34344 178 18 H 1S 0.53316 179 2S 0.34211 180 19 H 1S 0.53342 181 2S 0.33924 182 20 H 1S 0.53342 183 2S 0.33924 184 21 H 1S 0.53316 185 2S 0.34211 186 22 H 1S 0.52925 187 2S 0.32172 188 23 H 1S 0.52925 189 2S 0.32172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.925822 0.511387 0.363413 -0.045551 -0.062514 0.005053 2 C 0.511387 4.925816 -0.045551 0.363411 -0.062514 0.005053 3 H 0.363413 -0.045551 0.566948 -0.000242 0.005511 0.000721 4 H -0.045551 0.363411 -0.000242 0.566950 0.005511 0.000721 5 C -0.062514 -0.062514 0.005511 0.005511 4.653399 0.344924 6 H 0.005053 0.005053 0.000721 0.000721 0.344924 0.685953 7 H 0.005086 0.005086 -0.000316 -0.000316 0.370048 -0.067648 8 O -0.040898 0.232653 0.002095 -0.034866 0.265670 -0.050472 9 O 0.232650 -0.040897 -0.034866 0.002095 0.265670 -0.050470 10 C -0.014278 -0.027138 -0.000242 0.001155 0.002093 0.000173 11 C -0.027138 -0.014276 0.001155 -0.000241 0.002093 0.000173 12 C -0.005098 0.108678 0.001566 -0.025385 0.001062 -0.000104 13 C -0.008677 -0.016330 0.000177 -0.002066 0.000003 0.000003 14 C -0.016331 -0.008677 -0.002066 0.000177 0.000003 0.000003 15 C 0.108679 -0.005098 -0.025386 0.001566 0.001062 -0.000104 16 H 0.000047 0.000247 -0.000105 0.000012 0.000109 0.000002 17 H 0.000247 0.000047 0.000012 -0.000105 0.000109 0.000002 18 H 0.000944 -0.008925 -0.000045 0.000007 -0.000074 0.000000 19 H 0.000464 -0.005289 -0.000511 0.007913 -0.000011 0.000001 20 H -0.005288 0.000464 0.007912 -0.000511 -0.000011 0.000001 21 H -0.008926 0.000944 0.000007 -0.000045 -0.000074 0.000000 22 H 0.002106 0.000388 -0.000275 0.000014 0.000000 0.000000 23 H 0.000388 0.002106 0.000014 -0.000275 0.000000 0.000000 7 8 9 10 11 12 1 C 0.005086 -0.040898 0.232650 -0.014278 -0.027138 -0.005098 2 C 0.005086 0.232653 -0.040897 -0.027138 -0.014276 0.108678 3 H -0.000316 0.002095 -0.034866 -0.000242 0.001155 0.001566 4 H -0.000316 -0.034866 0.002095 0.001155 -0.000241 -0.025385 5 C 0.370048 0.265670 0.265670 0.002093 0.002093 0.001062 6 H -0.067648 -0.050472 -0.050470 0.000173 0.000173 -0.000104 7 H 0.603077 -0.034081 -0.034082 -0.000027 -0.000027 0.000223 8 O -0.034081 8.198867 -0.046015 0.002495 0.001624 -0.020444 9 O -0.034082 -0.046015 8.198866 0.001625 0.002495 -0.000063 10 C -0.000027 0.002495 0.001625 4.863742 0.513837 -0.040452 11 C -0.000027 0.001624 0.002495 0.513837 4.863742 0.567563 12 C 0.000223 -0.020444 -0.000063 -0.040452 0.567563 4.996744 13 C -0.000003 0.000367 0.000172 -0.030117 -0.024796 0.371239 14 C -0.000003 0.000172 0.000367 -0.024796 -0.030117 -0.035092 15 C 0.000223 -0.000063 -0.020444 0.567561 -0.040453 -0.023077 16 H 0.000088 -0.000013 0.000455 0.366954 -0.050070 0.005863 17 H 0.000088 0.000455 -0.000013 -0.050071 0.366954 -0.049076 18 H 0.000003 0.000694 -0.000014 0.007059 -0.038391 0.361728 19 H -0.000001 0.000142 -0.000004 0.000899 0.003489 -0.037709 20 H -0.000001 -0.000004 0.000142 0.003490 0.000899 0.001629 21 H 0.000003 -0.000014 0.000694 -0.038391 0.007059 0.000197 22 H 0.000000 -0.000001 -0.000024 -0.005807 0.001827 0.002205 23 H 0.000000 -0.000024 -0.000001 0.001827 -0.005806 -0.034289 13 14 15 16 17 18 1 C -0.008677 -0.016331 0.108679 0.000047 0.000247 0.000944 2 C -0.016330 -0.008677 -0.005098 0.000247 0.000047 -0.008925 3 H 0.000177 -0.002066 -0.025386 -0.000105 0.000012 -0.000045 4 H -0.002066 0.000177 0.001566 0.000012 -0.000105 0.000007 5 C 0.000003 0.000003 0.001062 0.000109 0.000109 -0.000074 6 H 0.000003 0.000003 -0.000104 0.000002 0.000002 0.000000 7 H -0.000003 -0.000003 0.000223 0.000088 0.000088 0.000003 8 O 0.000367 0.000172 -0.000063 -0.000013 0.000455 0.000694 9 O 0.000172 0.000367 -0.020444 0.000455 -0.000013 -0.000014 10 C -0.030117 -0.024796 0.567561 0.366954 -0.050071 0.007059 11 C -0.024796 -0.030117 -0.040453 -0.050070 0.366954 -0.038391 12 C 0.371239 -0.035092 -0.023077 0.005863 -0.049076 0.361728 13 C 5.075083 0.329147 -0.035090 -0.000116 0.005622 -0.053191 14 C 0.329147 5.075084 0.371238 0.005622 -0.000116 0.005215 15 C -0.035090 0.371238 4.996748 -0.049076 0.005863 0.000197 16 H -0.000116 0.005622 -0.049076 0.612034 -0.007056 -0.000146 17 H 0.005622 -0.000116 0.005863 -0.007056 0.612035 -0.007911 18 H -0.053191 0.005215 0.000197 -0.000146 -0.007911 0.610156 19 H 0.356910 -0.028744 0.001629 0.000016 -0.000185 -0.001211 20 H -0.028744 0.356911 -0.037708 -0.000185 0.000016 -0.000165 21 H 0.005215 -0.053191 0.361728 -0.007911 -0.000146 -0.000003 22 H -0.035154 0.368642 -0.034290 -0.000064 -0.000002 -0.000109 23 H 0.368641 -0.035154 0.002205 -0.000002 -0.000064 -0.000542 19 20 21 22 23 1 C 0.000464 -0.005288 -0.008926 0.002106 0.000388 2 C -0.005289 0.000464 0.000944 0.000388 0.002106 3 H -0.000511 0.007912 0.000007 -0.000275 0.000014 4 H 0.007913 -0.000511 -0.000045 0.000014 -0.000275 5 C -0.000011 -0.000011 -0.000074 0.000000 0.000000 6 H 0.000001 0.000001 0.000000 0.000000 0.000000 7 H -0.000001 -0.000001 0.000003 0.000000 0.000000 8 O 0.000142 -0.000004 -0.000014 -0.000001 -0.000024 9 O -0.000004 0.000142 0.000694 -0.000024 -0.000001 10 C 0.000899 0.003490 -0.038391 -0.005807 0.001827 11 C 0.003489 0.000899 0.007059 0.001827 -0.005806 12 C -0.037709 0.001629 0.000197 0.002205 -0.034289 13 C 0.356910 -0.028744 0.005215 -0.035154 0.368641 14 C -0.028744 0.356911 -0.053191 0.368642 -0.035154 15 C 0.001629 -0.037708 0.361728 -0.034290 0.002205 16 H 0.000016 -0.000185 -0.007911 -0.000064 -0.000002 17 H -0.000185 0.000016 -0.000146 -0.000002 -0.000064 18 H -0.001211 -0.000165 -0.000003 -0.000109 -0.000542 19 H 0.625249 -0.011487 -0.000165 0.004711 -0.043450 20 H -0.011487 0.625246 -0.001212 -0.043449 0.004711 21 H -0.000165 -0.001212 0.610157 -0.000542 -0.000109 22 H 0.004711 -0.043449 -0.000542 0.601472 -0.010679 23 H -0.043450 0.004711 -0.000109 -0.010679 0.601474 Mulliken charges: 1 1 C 0.078410 2 C 0.078413 3 H 0.160071 4 H 0.160069 5 C 0.207926 6 H 0.126015 7 H 0.152578 8 O -0.478338 9 O -0.478338 10 C -0.101593 11 C -0.101596 12 C -0.147907 13 C -0.278294 14 C -0.278295 15 C -0.147909 16 H 0.123298 17 H 0.123298 18 H 0.124724 19 H 0.127344 20 H 0.127345 21 H 0.124724 22 H 0.149028 23 H 0.149026 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238481 2 C 0.238483 5 C 0.486520 8 O -0.478338 9 O -0.478338 10 C 0.021705 11 C 0.021702 12 C -0.023184 13 C -0.001923 14 C -0.001922 15 C -0.023185 APT charges: 1 1 C 0.311540 2 C 0.311555 3 H 0.010282 4 H 0.010280 5 C 0.812942 6 H -0.128396 7 H -0.052746 8 O -0.647138 9 O -0.647133 10 C -0.068058 11 C -0.068047 12 C 0.096358 13 C 0.094289 14 C 0.094284 15 C 0.096371 16 H 0.007986 17 H 0.007985 18 H -0.023347 19 H -0.045914 20 H -0.045913 21 H -0.023347 22 H -0.051916 23 H -0.051917 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321822 2 C 0.321835 5 C 0.631801 8 O -0.647138 9 O -0.647133 10 C -0.060072 11 C -0.060062 12 C 0.073011 13 C -0.003542 14 C -0.003545 15 C 0.073023 Electronic spatial extent (au): = 1485.1587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0000 Z= -1.0840 Tot= 1.0915 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5576 YY= -66.3030 ZZ= -62.1438 XY= 0.0001 XZ= 2.8243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4439 YY= -2.3016 ZZ= 1.8577 XY= 0.0001 XZ= 2.8243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7695 YYY= 0.0000 ZZZ= -0.9036 XYY= -4.0792 XXY= -0.0001 XXZ= 0.4501 XZZ= 11.0204 YZZ= 0.0001 YYZ= -2.8064 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.8888 YYYY= -453.5191 ZZZZ= -374.8211 XXXY= 0.0005 XXXZ= 18.8582 YYYX= 0.0001 YYYZ= -0.0003 ZZZX= 10.3954 ZZZY= -0.0003 XXYY= -281.2200 XXZZ= -255.2258 YYZZ= -134.5006 XXYZ= 0.0001 YYXZ= 1.1864 ZZXY= 0.0001 N-N= 6.491465931446D+02 E-N=-2.463400939659D+03 KE= 4.958692912390D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168150 29.026201 2 O -19.168146 29.026418 3 O -10.286020 15.888299 4 O -10.237379 15.880866 5 O -10.236771 15.892190 6 O -10.185784 15.881676 7 O -10.185614 15.887771 8 O -10.184998 15.891302 9 O -10.184982 15.885113 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102112 2.290470 13 O -1.006407 2.783781 14 O -0.830583 1.393775 15 O -0.761100 1.732924 16 O -0.735993 1.473514 17 O -0.729959 1.511907 18 O -0.641462 1.871427 19 O -0.607851 1.696654 20 O -0.606735 1.505236 21 O -0.585295 1.405903 22 O -0.528810 1.344191 23 O -0.500668 1.235647 24 O -0.494693 0.988536 25 O -0.470844 1.372460 26 O -0.453095 1.129726 27 O -0.451443 1.558043 28 O -0.439882 1.455837 29 O -0.408474 1.373780 30 O -0.397518 1.222880 31 O -0.388483 1.335214 32 O -0.379532 1.738051 33 O -0.362682 1.577285 34 O -0.351210 2.030410 35 O -0.345827 1.372137 36 O -0.328503 2.080138 37 O -0.322522 1.474638 38 O -0.317248 1.376127 39 O -0.274650 1.485688 40 O -0.196482 1.364451 41 O -0.190516 1.731277 42 V -0.004620 1.485931 43 V 0.015432 1.609504 44 V 0.081001 0.915247 45 V 0.109308 1.687704 46 V 0.112676 1.183773 47 V 0.119651 0.934083 48 V 0.130578 1.027780 49 V 0.133834 1.168549 50 V 0.145664 1.769723 51 V 0.154505 1.476272 52 V 0.169648 1.340504 53 V 0.171651 1.165966 54 V 0.175192 1.480712 55 V 0.180018 1.673971 56 V 0.197235 1.280008 57 V 0.202998 1.210212 58 V 0.212508 2.247421 59 V 0.242898 1.377317 60 V 0.243185 1.426403 61 V 0.247893 1.298381 62 V 0.305769 1.659869 63 V 0.317430 1.461577 64 V 0.328671 1.784401 65 V 0.375845 2.420533 66 V 0.435524 1.974851 67 V 0.470780 1.836063 68 V 0.482677 1.849511 69 V 0.487319 1.723772 70 V 0.505735 1.943582 71 V 0.530409 2.089217 72 V 0.534097 2.108658 73 V 0.546822 2.682772 74 V 0.570173 2.010592 75 V 0.573647 2.105169 76 V 0.582499 1.892899 77 V 0.582920 2.333179 78 V 0.605968 2.037501 79 V 0.626449 1.941505 80 V 0.646685 2.544745 81 V 0.651716 2.585740 82 V 0.680283 2.396473 83 V 0.691772 2.207459 84 V 0.725479 2.419977 85 V 0.738151 2.502926 86 V 0.747104 2.102221 87 V 0.763057 2.595410 88 V 0.804861 2.689978 89 V 0.813027 2.493338 90 V 0.824738 2.636229 91 V 0.835675 2.550310 92 V 0.847815 2.543831 93 V 0.849114 2.717504 94 V 0.859115 2.467548 95 V 0.866604 2.758926 96 V 0.882299 2.477139 97 V 0.888054 2.763389 98 V 0.891083 2.716576 99 V 0.897250 2.421018 100 V 0.904018 2.640408 101 V 0.919499 2.645897 102 V 0.950552 2.581715 103 V 0.962275 2.723174 104 V 0.973369 2.502652 105 V 0.985605 2.701816 106 V 1.011355 2.626861 107 V 1.053433 2.444090 108 V 1.076115 2.863425 109 V 1.120433 2.670293 110 V 1.129671 2.448781 111 V 1.140316 2.491341 112 V 1.148106 2.912366 113 V 1.199614 2.731632 114 V 1.202988 2.410011 115 V 1.251518 2.443013 116 V 1.289964 2.614521 117 V 1.314326 3.088330 118 V 1.329326 2.513755 119 V 1.399919 2.550924 120 V 1.415040 2.593794 121 V 1.441400 2.613822 122 V 1.462977 2.614743 123 V 1.486728 2.665677 124 V 1.533137 2.751272 125 V 1.563862 2.815550 126 V 1.584154 2.784686 127 V 1.628999 2.826461 128 V 1.644023 2.794669 129 V 1.679854 2.875091 130 V 1.732425 2.883878 131 V 1.746846 2.873351 132 V 1.759802 3.108723 133 V 1.792158 3.008152 134 V 1.857994 3.081151 135 V 1.870895 3.167633 136 V 1.893814 3.375214 137 V 1.898637 3.266034 138 V 1.944171 3.272839 139 V 1.961287 3.454042 140 V 1.963134 3.439922 141 V 1.988869 3.731250 142 V 2.013161 3.677573 143 V 2.015461 3.676365 144 V 2.023240 3.500479 145 V 2.059256 3.569059 146 V 2.077817 3.498410 147 V 2.098810 3.469736 148 V 2.113563 3.535457 149 V 2.181233 3.674437 150 V 2.183726 3.631560 151 V 2.237844 3.551369 152 V 2.261895 3.625859 153 V 2.278222 3.580926 154 V 2.279626 3.533978 155 V 2.316282 3.724492 156 V 2.318615 3.591505 157 V 2.372397 3.754117 158 V 2.414591 3.847199 159 V 2.448605 3.809400 160 V 2.459892 3.794916 161 V 2.464065 3.874415 162 V 2.482328 3.840161 163 V 2.510891 4.035284 164 V 2.550411 3.953410 165 V 2.590776 4.382854 166 V 2.633656 4.414809 167 V 2.648746 4.252936 168 V 2.674130 4.230537 169 V 2.691908 4.389546 170 V 2.701512 4.314830 171 V 2.754758 4.306829 172 V 2.767592 4.287610 173 V 2.803457 4.638538 174 V 2.888683 4.501868 175 V 2.896747 4.660077 176 V 2.943394 4.756897 177 V 3.132755 4.935405 178 V 3.137585 4.878545 179 V 4.011882 10.923882 180 V 4.124317 10.774110 181 V 4.127732 10.127355 182 V 4.223121 10.317907 183 V 4.288359 10.231830 184 V 4.360763 10.435627 185 V 4.379909 10.329737 186 V 4.448625 10.394581 187 V 4.509003 10.502711 188 V 4.603257 10.567477 189 V 4.870958 11.529678 Total kinetic energy from orbitals= 4.958692912390D+02 Exact polarizability: 113.355 0.000 96.187 -1.770 0.000 95.221 Approx polarizability: 162.474 -0.001 176.000 -16.890 0.000 166.126 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 --- -520.9241 -6.3995 -4.6890 -4.6099 0.0008 0.0010 Low frequencies --- 0.0011 65.8822 111.1073 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1843385 6.7625509 5.4552103 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 -- -520.9241 65.8717 111.1067 Red. masses -- 7.0574 3.4204 2.2871 Frc consts -- 1.1283 0.0087 0.0166 IR Inten -- 0.5114 0.3410 1.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.10 -0.23 -0.03 -0.08 -0.07 0.00 0.00 -0.06 2 6 0.28 0.10 -0.23 0.03 -0.08 0.07 0.00 0.00 -0.06 3 1 -0.21 0.16 0.19 -0.08 -0.19 -0.14 0.00 0.00 -0.06 4 1 -0.21 -0.16 0.19 0.08 -0.19 0.14 0.00 0.00 -0.06 5 6 0.02 0.00 0.02 0.00 0.11 0.00 -0.13 0.00 0.24 6 1 0.01 0.00 -0.01 0.00 0.03 0.00 0.13 0.00 0.62 7 1 0.03 0.00 0.01 0.00 0.26 0.00 -0.55 0.00 0.35 8 8 0.01 0.00 0.02 0.01 0.06 0.17 0.00 -0.01 -0.08 9 8 0.01 0.00 0.02 -0.01 0.06 -0.17 0.00 0.01 -0.08 10 6 -0.01 0.06 -0.03 0.08 -0.09 0.01 0.07 0.00 -0.02 11 6 -0.01 -0.06 -0.03 -0.08 -0.09 -0.01 0.07 0.00 -0.02 12 6 -0.28 -0.09 0.21 -0.12 -0.04 -0.03 0.03 0.00 -0.01 13 6 0.00 0.00 0.01 0.02 0.07 -0.11 -0.02 0.00 0.04 14 6 0.00 0.00 0.01 -0.02 0.07 0.11 -0.02 0.00 0.04 15 6 -0.28 0.09 0.21 0.12 -0.04 0.03 0.03 0.00 -0.01 16 1 0.20 0.00 -0.10 0.16 -0.15 0.02 0.11 0.00 -0.04 17 1 0.20 0.00 -0.10 -0.16 -0.15 -0.02 0.11 0.00 -0.04 18 1 -0.13 -0.06 0.10 -0.21 -0.05 -0.05 0.03 0.00 -0.02 19 1 0.11 -0.01 0.03 0.20 0.21 -0.13 -0.06 0.00 0.03 20 1 0.11 0.01 0.03 -0.20 0.21 0.13 -0.06 0.00 0.03 21 1 -0.13 0.06 0.10 0.21 -0.05 0.05 0.03 0.00 -0.02 22 1 -0.06 -0.02 -0.15 0.01 0.01 0.33 -0.01 0.00 0.08 23 1 -0.06 0.02 -0.15 -0.01 0.01 -0.33 -0.01 0.00 0.08 4 5 6 A A A Frequencies -- 131.8480 162.6228 167.6266 Red. masses -- 4.4020 2.6032 4.6584 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0366 1.0837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 0.07 0.04 0.04 -0.03 0.03 0.00 -0.05 2 6 0.07 0.05 -0.07 -0.04 0.04 0.03 0.03 0.00 -0.05 3 1 0.00 0.04 0.03 -0.01 0.04 -0.01 0.13 0.02 -0.07 4 1 0.00 0.04 -0.03 0.01 0.04 0.01 0.13 -0.02 -0.07 5 6 0.00 0.08 0.00 0.00 0.01 0.00 -0.06 0.00 -0.01 6 1 0.00 0.17 0.00 0.00 -0.11 0.00 -0.23 0.00 -0.26 7 1 0.00 0.00 0.00 0.00 0.09 0.00 0.20 0.00 -0.08 8 8 0.06 0.05 -0.10 -0.09 0.05 0.12 -0.14 0.02 0.20 9 8 -0.06 0.05 0.10 0.09 0.05 -0.12 -0.14 -0.02 0.20 10 6 0.08 -0.04 -0.04 -0.04 -0.09 0.03 0.22 0.00 -0.13 11 6 -0.08 -0.04 0.04 0.03 -0.09 -0.03 0.22 0.00 -0.13 12 6 -0.24 -0.10 0.12 0.03 -0.02 -0.06 0.03 0.00 -0.08 13 6 -0.14 -0.02 0.08 -0.11 0.01 0.09 -0.08 0.00 0.03 14 6 0.14 -0.02 -0.08 0.11 0.01 -0.09 -0.08 0.00 0.03 15 6 0.24 -0.10 -0.12 -0.03 -0.02 0.06 0.03 0.00 -0.08 16 1 0.13 -0.04 -0.07 -0.09 -0.10 0.07 0.37 0.00 -0.21 17 1 -0.13 -0.04 0.07 0.09 -0.10 -0.07 0.37 0.00 -0.21 18 1 -0.32 -0.11 0.16 0.05 -0.02 -0.13 0.03 0.00 -0.10 19 1 -0.22 -0.16 0.11 -0.40 -0.13 0.09 -0.18 0.00 0.01 20 1 0.22 -0.16 -0.11 0.40 -0.13 -0.09 -0.18 0.00 0.01 21 1 0.32 -0.11 -0.16 -0.05 -0.02 0.13 0.03 0.00 -0.10 22 1 0.20 0.18 -0.12 0.09 0.18 -0.39 -0.05 0.00 0.14 23 1 -0.20 0.18 0.12 -0.09 0.18 0.39 -0.05 0.00 0.14 7 8 9 A A A Frequencies -- 232.5596 264.5663 391.1437 Red. masses -- 4.1727 4.1079 3.2719 Frc consts -- 0.1330 0.1694 0.2949 IR Inten -- 0.0751 0.7800 3.5614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.18 -0.03 0.08 0.01 0.07 -0.11 0.00 0.17 2 6 0.08 -0.18 0.03 0.08 -0.01 0.07 -0.11 0.00 0.17 3 1 -0.15 -0.25 -0.05 0.13 -0.03 0.02 -0.16 -0.03 0.17 4 1 0.15 -0.25 0.05 0.13 0.03 0.02 -0.16 0.03 0.17 5 6 0.00 0.10 0.00 0.15 0.00 0.03 0.03 0.00 0.01 6 1 0.00 0.27 0.00 0.18 0.00 0.08 0.08 0.00 0.07 7 1 0.00 0.13 0.00 0.10 0.00 0.05 -0.02 0.00 0.03 8 8 0.20 -0.05 -0.04 0.16 0.00 0.00 0.05 -0.01 -0.04 9 8 -0.20 -0.05 0.04 0.16 0.00 0.00 0.05 0.01 -0.04 10 6 -0.05 -0.01 0.03 -0.05 -0.01 -0.08 0.16 -0.01 -0.05 11 6 0.05 -0.01 -0.03 -0.05 0.01 -0.08 0.16 0.01 -0.05 12 6 0.07 0.06 -0.07 -0.05 0.01 -0.09 -0.14 -0.01 0.04 13 6 -0.05 0.12 0.06 -0.24 0.00 0.07 -0.01 0.01 -0.10 14 6 0.05 0.12 -0.06 -0.24 0.00 0.07 -0.01 -0.01 -0.10 15 6 -0.07 0.06 0.07 -0.05 -0.01 -0.09 -0.14 0.01 0.04 16 1 -0.08 -0.02 0.06 -0.01 -0.01 -0.10 0.33 0.02 -0.16 17 1 0.08 -0.02 -0.06 -0.01 0.01 -0.10 0.33 -0.02 -0.16 18 1 0.01 0.05 -0.13 -0.06 0.01 -0.11 -0.25 -0.03 0.08 19 1 -0.28 0.05 0.04 -0.43 0.00 0.03 0.19 0.01 -0.06 20 1 0.28 0.05 -0.04 -0.43 0.00 0.03 0.19 -0.01 -0.06 21 1 -0.01 0.05 0.13 -0.06 -0.01 -0.11 -0.25 0.03 0.08 22 1 0.02 0.21 -0.29 -0.18 0.01 0.29 -0.05 0.02 -0.30 23 1 -0.02 0.21 0.29 -0.18 -0.01 0.29 -0.05 -0.02 -0.30 10 11 12 A A A Frequencies -- 527.5266 549.2868 582.5749 Red. masses -- 3.2828 5.4810 3.8358 Frc consts -- 0.5382 0.9743 0.7670 IR Inten -- 3.0239 0.0082 1.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 -0.20 -0.01 0.22 2 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 0.20 -0.01 -0.22 3 1 0.05 0.05 -0.03 0.01 -0.04 -0.03 -0.36 0.05 0.34 4 1 -0.05 0.05 0.03 -0.01 -0.04 0.03 0.36 0.05 -0.34 5 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 6 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 7 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 8 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 -0.04 -0.01 0.09 9 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 0.04 -0.01 -0.09 10 6 0.23 -0.03 -0.08 0.07 0.18 0.20 0.12 0.03 -0.02 11 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 -0.12 0.03 0.02 12 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 0.07 0.03 -0.04 13 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 0.03 -0.01 0.00 14 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 -0.03 -0.01 0.00 15 6 -0.09 0.02 0.05 0.08 0.06 0.16 -0.07 0.03 0.04 16 1 0.52 -0.08 -0.21 0.04 0.02 0.31 0.28 0.00 -0.09 17 1 -0.52 -0.08 0.21 -0.04 0.02 -0.31 -0.28 0.00 0.09 18 1 -0.04 0.00 0.02 0.09 0.07 0.09 0.04 0.03 0.02 19 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 -0.10 -0.03 -0.01 20 1 0.13 -0.05 0.01 0.25 -0.16 0.18 0.10 -0.03 0.01 21 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 -0.04 0.03 -0.02 22 1 -0.07 -0.03 -0.20 0.17 -0.13 0.06 -0.06 -0.02 -0.16 23 1 0.07 -0.03 0.20 -0.17 -0.13 -0.06 0.06 -0.02 0.16 13 14 15 A A A Frequencies -- 597.3789 700.9929 744.6212 Red. masses -- 5.4915 1.1696 6.5796 Frc consts -- 1.1546 0.3386 2.1494 IR Inten -- 2.4054 19.8454 1.5312 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 -0.08 -0.01 0.02 -0.02 -0.11 -0.03 -0.07 2 6 0.06 -0.02 -0.08 -0.01 -0.02 -0.02 -0.11 0.03 -0.07 3 1 0.20 0.01 -0.15 0.25 -0.06 -0.20 0.01 0.27 0.12 4 1 0.20 -0.01 -0.15 0.25 0.06 -0.20 0.01 -0.27 0.12 5 6 0.01 0.00 0.00 0.02 0.00 0.00 0.20 0.00 0.07 6 1 0.00 0.00 -0.01 0.03 0.00 0.02 0.38 0.00 0.27 7 1 0.02 0.00 0.00 0.01 0.00 0.01 0.08 0.00 0.12 8 8 0.00 0.01 0.01 0.00 0.03 0.00 -0.01 0.39 0.01 9 8 0.00 -0.01 0.01 0.00 -0.03 0.00 -0.01 -0.39 0.01 10 6 0.08 -0.03 0.22 0.05 -0.01 -0.01 -0.03 0.00 0.01 11 6 0.08 0.03 0.22 0.05 0.01 -0.01 -0.03 0.00 0.01 12 6 -0.02 0.32 0.01 -0.01 -0.04 0.01 0.00 -0.01 0.00 13 6 -0.13 0.05 -0.14 0.00 0.01 0.00 0.00 -0.01 0.01 14 6 -0.13 -0.05 -0.14 0.00 -0.01 0.00 0.00 0.01 0.01 15 6 -0.02 -0.32 0.01 -0.01 0.04 0.01 0.00 0.01 0.00 16 1 0.04 0.22 0.08 -0.37 0.04 0.18 0.20 -0.05 -0.09 17 1 0.04 -0.22 0.08 -0.37 -0.04 0.18 0.20 0.05 -0.09 18 1 -0.08 0.31 -0.01 -0.40 -0.10 0.21 0.17 0.02 -0.07 19 1 0.08 -0.04 -0.05 0.00 0.02 0.00 0.06 0.02 0.01 20 1 0.08 0.04 -0.05 0.00 -0.02 0.00 0.06 -0.02 0.01 21 1 -0.08 -0.31 -0.01 -0.40 0.10 0.21 0.17 -0.02 -0.07 22 1 -0.09 0.10 -0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 23 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 16 17 18 A A A Frequencies -- 781.1982 817.5841 818.3774 Red. masses -- 1.1467 1.6031 1.5534 Frc consts -- 0.4123 0.6314 0.6130 IR Inten -- 15.4366 0.9489 26.6167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.02 -0.04 0.01 -0.12 0.07 -0.03 2 6 -0.01 -0.02 0.00 -0.02 -0.04 -0.01 0.12 0.07 0.03 3 1 0.38 -0.18 -0.33 -0.01 -0.02 0.04 0.40 -0.20 -0.48 4 1 0.38 0.18 -0.33 0.01 -0.02 -0.04 -0.40 -0.20 0.48 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 7 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 8 8 0.00 -0.01 0.00 -0.03 0.04 -0.02 -0.01 -0.03 -0.01 9 8 0.00 0.01 0.00 0.03 0.04 0.02 0.01 -0.03 0.01 10 6 -0.04 0.00 0.02 -0.07 0.04 0.08 0.01 0.00 0.03 11 6 -0.04 0.00 0.02 0.07 0.04 -0.08 -0.01 0.00 -0.03 12 6 -0.01 -0.04 0.01 0.03 -0.06 -0.02 0.01 0.00 -0.01 13 6 -0.02 -0.02 0.03 0.06 0.02 0.00 0.04 0.00 0.01 14 6 -0.02 0.02 0.03 -0.06 0.02 0.00 -0.04 0.00 -0.01 15 6 -0.01 0.04 0.01 -0.03 -0.06 0.02 -0.01 0.00 0.01 16 1 0.27 -0.08 -0.09 0.28 -0.01 -0.07 0.13 -0.05 0.00 17 1 0.27 0.08 -0.09 -0.28 -0.01 0.07 -0.13 -0.05 0.00 18 1 0.12 -0.02 -0.03 -0.49 -0.14 0.29 0.02 0.00 -0.02 19 1 0.19 0.10 0.02 -0.10 0.02 -0.04 -0.06 -0.02 0.00 20 1 0.19 -0.10 0.02 0.10 0.02 0.04 0.06 -0.02 0.00 21 1 0.12 0.02 -0.03 0.49 -0.14 -0.29 -0.02 0.00 0.02 22 1 -0.05 0.10 -0.20 -0.10 0.01 -0.15 -0.07 -0.02 -0.11 23 1 -0.05 -0.10 -0.20 0.10 0.01 0.15 0.07 -0.02 0.11 19 20 21 A A A Frequencies -- 837.5986 849.3892 866.8332 Red. masses -- 1.9908 1.6201 3.8477 Frc consts -- 0.8229 0.6887 1.7034 IR Inten -- 0.6363 1.7941 11.9650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 3 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 4 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 6 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 10 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 11 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 12 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 13 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 14 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 15 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 16 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 17 1 -0.09 -0.02 -0.05 0.26 -0.01 -0.19 -0.14 -0.01 0.05 18 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 19 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 20 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 21 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 22 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 23 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 22 23 24 A A A Frequencies -- 925.8639 961.4575 961.7331 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6568 0.1786 0.7978 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 2 6 -0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 3 1 -0.05 0.03 0.06 -0.09 0.16 0.12 0.03 0.00 0.01 4 1 0.05 0.03 -0.06 -0.09 -0.16 0.12 -0.03 -0.01 -0.01 5 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 6 1 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 0.02 0.00 7 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 10 6 0.02 -0.04 0.05 -0.05 -0.02 0.01 -0.12 -0.04 -0.03 11 6 -0.02 -0.04 -0.05 -0.06 0.02 0.01 0.12 -0.04 0.03 12 6 -0.08 0.13 -0.03 0.08 0.00 -0.01 -0.02 0.10 0.00 13 6 0.10 -0.04 0.11 -0.02 -0.04 -0.01 -0.07 -0.04 -0.01 14 6 -0.10 -0.04 -0.11 -0.02 0.04 -0.01 0.07 -0.04 0.01 15 6 0.08 0.13 0.03 0.08 0.00 -0.01 0.02 0.10 0.00 16 1 -0.10 -0.23 0.24 0.31 -0.09 -0.14 0.53 -0.12 -0.32 17 1 0.10 -0.23 -0.24 0.31 0.09 -0.14 -0.53 -0.12 0.32 18 1 -0.26 0.11 -0.08 -0.40 -0.08 0.35 0.04 0.11 -0.11 19 1 0.21 -0.25 0.21 0.01 0.03 -0.03 0.09 -0.06 0.03 20 1 -0.21 -0.25 -0.21 0.01 -0.03 -0.03 -0.09 -0.06 -0.03 21 1 0.26 0.11 0.08 -0.40 0.08 0.35 -0.05 0.11 0.11 22 1 -0.16 -0.21 -0.12 0.02 0.15 -0.01 0.08 -0.07 0.11 23 1 0.16 -0.21 0.12 0.02 -0.15 -0.01 -0.08 -0.07 -0.11 25 26 27 A A A Frequencies -- 972.1224 1008.1364 1016.8904 Red. masses -- 3.5434 1.7772 5.8221 Frc consts -- 1.9729 1.0642 3.5471 IR Inten -- 62.0246 6.3567 2.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 2 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 3 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 4 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 5 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 6 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 7 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 8 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 9 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 10 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 11 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 12 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 13 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 14 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 15 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 16 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 17 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 18 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 19 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 20 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 21 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 22 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 23 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 28 29 30 A A A Frequencies -- 1024.9481 1051.8554 1072.3433 Red. masses -- 2.8538 2.0157 1.8903 Frc consts -- 1.7663 1.3140 1.2807 IR Inten -- 4.6112 5.3945 82.5908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 -0.06 0.10 -0.05 2 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 -0.06 -0.10 -0.05 3 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 0.27 0.52 0.16 4 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 0.27 -0.52 0.16 5 6 0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 -0.01 6 1 0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 -0.11 7 1 0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 -0.05 8 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.09 0.00 0.03 9 8 0.01 0.02 0.01 0.01 0.00 0.01 0.09 0.00 0.03 10 6 0.01 0.12 0.13 0.04 0.02 0.05 0.01 -0.03 -0.01 11 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 0.01 0.03 -0.01 12 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 -0.04 -0.01 0.01 13 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 0.01 0.01 0.01 14 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 0.01 -0.01 0.01 15 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 -0.04 0.01 0.01 16 1 0.17 0.11 0.07 0.06 0.02 0.04 -0.03 -0.10 0.05 17 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 -0.03 0.10 0.05 18 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 0.13 0.02 -0.06 19 1 -0.18 0.30 -0.14 0.40 0.13 0.19 0.02 -0.05 0.04 20 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 0.02 0.05 0.04 21 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 0.13 -0.02 -0.06 22 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 -0.05 -0.14 -0.04 23 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 -0.05 0.14 -0.04 31 32 33 A A A Frequencies -- 1080.2130 1111.3735 1163.9639 Red. masses -- 3.0195 1.7462 1.5058 Frc consts -- 2.0759 1.2707 1.2019 IR Inten -- 1.4119 4.7895 9.4424 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.01 2 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.01 3 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.07 -0.13 -0.07 4 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.07 0.13 -0.07 5 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 6 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 7 1 0.00 0.00 0.00 0.03 0.00 0.00 0.71 0.00 0.01 8 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 9 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 10 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 13 6 0.00 0.00 0.02 0.03 -0.11 0.04 0.00 0.00 0.00 14 6 0.00 0.00 -0.02 0.03 0.11 0.04 0.00 0.00 0.00 15 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.00 16 1 0.02 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.03 -0.02 17 1 -0.02 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.03 -0.02 18 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.05 19 1 0.03 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 20 1 -0.03 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 21 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.05 22 1 0.01 -0.03 0.05 0.08 0.24 0.07 0.01 0.02 0.01 23 1 -0.01 -0.03 -0.05 0.08 -0.24 0.07 0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1187.6596 1191.3274 1198.8571 Red. masses -- 1.1789 1.1627 1.9782 Frc consts -- 0.9797 0.9723 1.6752 IR Inten -- 65.2371 0.0072 235.7303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 2 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 3 1 -0.03 -0.06 -0.07 0.03 0.00 -0.01 0.37 0.35 0.20 4 1 -0.03 0.06 -0.07 -0.03 0.00 0.01 0.37 -0.35 0.20 5 6 -0.04 0.00 -0.04 0.00 0.00 0.00 0.11 0.00 0.06 6 1 0.03 0.00 0.05 0.00 0.01 0.00 0.02 0.00 -0.05 7 1 -0.12 0.00 -0.02 0.00 -0.01 0.00 0.17 0.00 0.04 8 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 9 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 10 6 -0.01 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 11 6 -0.01 -0.02 -0.01 0.00 0.03 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.02 -0.02 -0.04 -0.06 -0.01 0.00 0.00 13 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.02 0.02 -0.04 0.06 -0.01 0.00 0.00 16 1 -0.06 0.37 -0.22 -0.06 0.36 -0.21 -0.03 0.21 -0.13 17 1 -0.06 -0.37 -0.22 0.06 0.36 0.21 -0.03 -0.21 -0.13 18 1 0.22 0.02 0.34 -0.24 -0.05 -0.49 0.13 0.01 0.19 19 1 -0.14 0.28 -0.14 0.02 -0.07 0.03 -0.05 0.12 -0.05 20 1 -0.14 -0.28 -0.14 -0.02 -0.07 -0.03 -0.05 -0.12 -0.05 21 1 0.22 -0.02 0.34 0.24 -0.05 0.49 0.13 -0.01 0.19 22 1 0.03 0.01 0.04 -0.04 -0.09 -0.02 -0.04 -0.10 -0.02 23 1 0.03 -0.01 0.04 0.04 -0.09 0.02 -0.04 0.10 -0.02 37 38 39 A A A Frequencies -- 1212.5723 1233.9259 1290.5953 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3207 4.8116 3.6961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 2 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 3 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.03 0.06 0.04 4 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.03 0.06 -0.04 5 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 7 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 13 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.00 0.03 14 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.00 -0.03 15 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 17 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 18 1 0.00 0.00 0.00 0.00 0.02 -0.13 0.02 0.01 0.01 19 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 20 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 21 1 0.00 0.00 0.00 0.00 -0.02 -0.13 -0.02 0.01 -0.01 22 1 0.00 0.00 0.00 0.25 0.43 0.28 -0.16 -0.48 -0.15 23 1 0.00 0.00 0.00 0.25 -0.43 0.28 0.16 -0.48 0.15 40 41 42 A A A Frequencies -- 1305.0122 1324.0191 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5261 9.8581 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 2 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 3 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 4 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 11 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 12 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 13 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 14 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 15 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 16 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 17 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 18 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 19 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 20 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 21 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 22 1 0.02 0.06 0.03 0.13 0.27 0.14 -0.13 -0.29 -0.13 23 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 43 44 45 A A A Frequencies -- 1405.1410 1459.6425 1461.2589 Red. masses -- 1.5824 1.3464 2.8437 Frc consts -- 1.8408 1.6901 3.5775 IR Inten -- 2.7882 5.4396 58.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 0.07 0.23 0.01 2 6 0.00 0.00 0.00 0.05 -0.03 0.04 0.07 -0.23 0.01 3 1 0.00 0.00 0.00 0.10 0.15 0.05 -0.41 -0.16 -0.17 4 1 0.00 0.00 0.00 -0.10 0.15 -0.05 -0.41 0.16 -0.17 5 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 0.03 6 1 0.00 0.03 0.00 0.00 0.69 0.00 -0.05 0.00 -0.07 7 1 0.00 0.04 0.00 0.00 0.65 0.00 -0.01 0.00 0.03 8 8 0.00 0.00 0.00 -0.04 0.02 -0.02 -0.02 0.03 -0.01 9 8 0.00 0.00 0.00 0.04 0.02 0.02 -0.02 -0.03 -0.01 10 6 0.00 0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 0.05 11 6 0.00 0.06 0.02 0.00 0.00 0.00 0.01 0.09 0.05 12 6 0.06 -0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 -0.05 13 6 -0.06 0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 14 6 0.06 0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 15 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 -0.05 16 1 0.06 -0.40 0.25 0.00 0.01 -0.01 0.01 0.12 -0.08 17 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 0.01 -0.12 -0.08 18 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 0.18 -0.04 0.10 19 1 0.11 -0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 0.10 20 1 -0.11 -0.23 -0.08 0.01 0.00 0.00 0.02 0.20 0.10 21 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 0.18 0.04 0.10 22 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 0.12 0.24 0.05 23 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 0.12 -0.24 0.05 46 47 48 A A A Frequencies -- 1483.5658 1518.1604 1539.0064 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3951 1.4916 1.6964 IR Inten -- 9.7015 0.8049 9.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 2 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 3 1 -0.04 -0.02 -0.04 -0.02 -0.01 0.00 -0.07 -0.03 -0.05 4 1 -0.04 0.02 -0.04 0.02 -0.01 0.00 -0.07 0.03 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.03 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.02 -0.12 -0.04 -0.01 0.01 -0.02 0.00 0.04 -0.02 11 6 -0.02 0.12 -0.04 0.01 0.01 0.02 0.00 -0.04 -0.02 12 6 0.06 0.00 0.13 0.00 -0.01 -0.01 0.01 0.01 0.02 13 6 -0.01 -0.03 -0.01 0.03 0.04 0.03 -0.04 -0.04 -0.04 14 6 -0.01 0.03 -0.01 -0.03 0.04 -0.03 -0.04 0.04 -0.04 15 6 0.06 0.00 0.13 0.00 -0.01 0.01 0.01 -0.01 0.02 16 1 -0.07 0.25 -0.26 0.00 -0.06 0.02 0.00 -0.03 0.02 17 1 -0.07 -0.25 -0.26 0.00 -0.06 -0.02 0.00 0.03 0.02 18 1 -0.22 -0.01 -0.48 0.01 -0.01 0.02 -0.02 0.01 -0.01 19 1 -0.11 0.10 -0.09 -0.45 -0.21 0.01 0.44 0.23 -0.02 20 1 -0.11 -0.10 -0.09 0.45 -0.21 -0.01 0.44 -0.23 -0.02 21 1 -0.22 0.01 -0.48 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 22 1 -0.06 -0.07 -0.08 0.01 -0.24 0.43 0.00 -0.25 0.42 23 1 -0.06 0.07 -0.08 -0.01 -0.24 -0.43 0.00 0.25 0.42 49 50 51 A A A Frequencies -- 1568.9759 1573.4710 1613.1476 Red. masses -- 2.6956 1.2343 3.8025 Frc consts -- 3.9096 1.8004 5.8300 IR Inten -- 18.6372 1.2023 1.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.01 0.01 0.05 0.01 0.01 0.00 0.00 2 6 0.00 -0.13 0.01 0.01 -0.05 0.01 -0.01 0.00 0.00 3 1 -0.08 -0.05 -0.13 -0.04 -0.02 -0.04 -0.02 0.01 0.02 4 1 -0.08 0.05 -0.13 -0.04 0.02 -0.04 0.02 0.01 -0.02 5 6 0.06 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 6 1 -0.23 0.00 -0.35 0.38 0.00 0.57 0.00 0.00 0.00 7 1 -0.38 0.00 0.12 0.66 0.00 -0.19 0.00 0.00 0.00 8 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.19 -0.09 0.00 0.05 -0.02 0.07 -0.12 0.22 11 6 -0.02 -0.19 -0.09 0.00 -0.05 -0.02 -0.07 -0.12 -0.21 12 6 0.03 0.08 0.09 0.01 0.02 0.02 0.08 0.09 0.21 13 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 14 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 15 6 0.03 -0.08 0.09 0.01 -0.02 0.02 -0.08 0.09 -0.21 16 1 0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 17 1 0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 18 1 -0.03 0.08 0.00 -0.01 0.02 0.00 -0.15 0.10 -0.24 19 1 -0.31 -0.01 -0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 20 1 -0.31 0.01 -0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 21 1 -0.03 -0.08 0.00 -0.01 -0.02 0.00 0.15 0.10 0.24 22 1 -0.06 0.04 -0.26 -0.01 0.00 -0.06 0.03 -0.05 0.13 23 1 -0.06 -0.04 -0.26 -0.01 0.00 -0.06 -0.03 -0.05 -0.13 52 53 54 A A A Frequencies -- 2966.7224 3016.5011 3032.3285 Red. masses -- 1.0723 1.0614 1.0604 Frc consts -- 5.5608 5.6902 5.7450 IR Inten -- 203.6994 36.2162 76.5047 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 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.79 0.00 -0.58 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.04 0.03 0.02 0.03 0.03 0.02 14 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.03 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 19 1 0.00 0.00 0.01 0.09 -0.13 -0.36 0.10 -0.15 -0.42 20 1 0.00 0.00 0.01 -0.09 -0.13 0.36 0.10 0.15 -0.42 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 22 1 0.01 0.00 0.00 0.53 -0.18 -0.15 -0.49 0.16 0.14 23 1 0.01 0.00 0.00 -0.53 -0.18 0.15 -0.49 -0.16 0.14 55 56 57 A A A Frequencies -- 3033.4177 3058.2838 3111.4700 Red. masses -- 1.1032 1.1034 1.0958 Frc consts -- 5.9810 6.0807 6.2504 IR Inten -- 3.7194 54.7743 40.9707 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 -0.04 0.00 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.11 -0.21 -0.54 0.10 -0.19 -0.49 0.00 0.00 0.00 20 1 -0.11 -0.21 0.54 0.10 0.19 -0.49 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.36 0.13 0.08 0.42 -0.15 -0.10 0.00 0.00 0.00 23 1 0.36 0.13 -0.09 0.42 0.15 -0.10 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3532 3163.3309 3182.8044 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 18.0045 2.4065 29.6867 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 11 6 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 12 6 -0.01 0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 13 6 0.00 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 6 0.01 0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 16 1 0.13 0.16 0.24 0.08 0.11 0.16 0.26 0.31 0.49 17 1 -0.13 0.16 -0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 18 1 0.08 -0.62 -0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 19 1 0.00 -0.01 -0.02 0.00 0.01 0.03 0.00 0.00 0.01 20 1 0.00 -0.01 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 21 1 -0.08 -0.62 0.03 -0.09 -0.67 0.03 0.04 0.31 -0.02 22 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6365 3240.2355 3259.6177 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2844 0.3586 8.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 2 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 3 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 4 1 0.00 0.00 0.00 -0.21 -0.43 -0.52 0.20 0.44 0.51 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 923.888151806.436181945.94332 X 0.99964 0.00000 0.02684 Y 0.00000 1.00000 0.00000 Z -0.02684 0.00000 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): 1.95342 0.99906 0.92744 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.2 (Joules/Mol) 121.38771 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.77 159.86 189.70 233.98 241.18 (Kelvin) 334.60 380.65 562.77 758.99 790.30 838.19 859.49 1008.57 1071.34 1123.97 1176.32 1177.46 1205.12 1222.08 1247.18 1332.11 1383.32 1383.72 1398.67 1450.48 1463.08 1474.67 1513.38 1542.86 1554.18 1599.02 1674.68 1708.78 1714.05 1724.89 1744.62 1775.34 1856.88 1877.62 1904.97 1971.54 2021.68 2100.10 2102.42 2134.52 2184.29 2214.28 2257.40 2263.87 2320.96 4268.45 4340.07 4362.84 4364.41 4400.18 4476.71 4547.04 4551.32 4579.34 4602.12 4661.97 4689.86 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= 0.158437 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= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.633 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 25.102 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.249 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 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 0.133092D-72 -72.875849 -167.802843 Total V=0 0.126432D+17 16.101856 37.075893 Vib (Bot) 0.279859D-86 -86.553060 -199.295787 Vib (Bot) 1 0.313268D+01 0.495916 1.141889 Vib (Bot) 2 0.184294D+01 0.265512 0.611364 Vib (Bot) 3 0.154549D+01 0.189067 0.435344 Vib (Bot) 4 0.124215D+01 0.094173 0.216841 Vib (Bot) 5 0.120316D+01 0.080322 0.184948 Vib (Bot) 6 0.845963D+00 -0.072649 -0.167280 Vib (Bot) 7 0.732491D+00 -0.135198 -0.311304 Vib (Bot) 8 0.458614D+00 -0.338552 -0.779546 Vib (Bot) 9 0.303866D+00 -0.517319 -1.191170 Vib (Bot) 10 0.285898D+00 -0.543789 -1.252121 Vib (Bot) 11 0.260892D+00 -0.583540 -1.343650 Vib (Bot) 12 0.250632D+00 -0.600964 -1.383770 Vib (V=0) 0.265855D+03 2.424644 5.582949 Vib (V=0) 1 0.367233D+01 0.564942 1.300827 Vib (V=0) 2 0.240957D+01 0.381939 0.879447 Vib (V=0) 3 0.212436D+01 0.327228 0.753471 Vib (V=0) 4 0.183900D+01 0.264582 0.609223 Vib (V=0) 5 0.180291D+01 0.255975 0.589404 Vib (V=0) 6 0.148268D+01 0.171046 0.393849 Vib (V=0) 7 0.138687D+01 0.142037 0.327051 Vib (V=0) 8 0.117847D+01 0.071320 0.164220 Vib (V=0) 9 0.108509D+01 0.035467 0.081666 Vib (V=0) 10 0.107597D+01 0.031799 0.073219 Vib (V=0) 11 0.106397D+01 0.026930 0.062009 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 0.645108D+06 5.809633 13.377173 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001207 -0.000001441 0.000001070 2 6 -0.000000539 -0.000000386 -0.000001014 3 1 -0.000001404 0.000000460 -0.000000131 4 1 -0.000000576 0.000000015 0.000000348 5 6 -0.000000188 0.000000105 0.000002466 6 1 -0.000000047 -0.000001172 0.000001677 7 1 0.000000809 0.000000587 0.000001897 8 8 -0.000000514 0.000000525 0.000003397 9 8 0.000001679 0.000001488 -0.000000602 10 6 0.000000573 0.000000871 0.000000695 11 6 0.000000478 0.000000265 -0.000001086 12 6 0.000000824 0.000000537 0.000001629 13 6 -0.000000679 -0.000000807 -0.000001475 14 6 -0.000000498 -0.000000143 -0.000001758 15 6 0.000001179 -0.000001254 -0.000001091 16 1 0.000001009 0.000000312 -0.000000221 17 1 0.000000850 0.000000091 -0.000000117 18 1 0.000000152 0.000000053 -0.000000693 19 1 -0.000000866 -0.000000177 -0.000001045 20 1 -0.000001016 0.000000150 -0.000001006 21 1 0.000000371 -0.000000078 0.000000214 22 1 -0.000000168 0.000000040 -0.000001858 23 1 -0.000000222 -0.000000042 -0.000001296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003397 RMS 0.000001010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002301 RMS 0.000000400 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 0.05213 0.05370 0.05407 0.07163 Eigenvalues --- 0.07386 0.08133 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10636 0.11631 0.11816 Eigenvalues --- 0.11895 0.13270 0.14273 0.18201 0.19476 Eigenvalues --- 0.24539 0.25586 0.26776 0.27963 0.28373 Eigenvalues --- 0.31354 0.31973 0.32373 0.32976 0.33211 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37097 0.37099 0.40584 Eigenvalues --- 0.42544 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D4 D11 1 -0.56945 -0.56944 -0.17308 0.17307 0.15254 D23 D45 D51 D59 D75 1 -0.15253 0.12040 -0.12040 0.11463 -0.11463 Angle between quadratic step and forces= 70.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61424 0.00000 0.00000 0.00000 0.00000 2.61425 R2 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R3 2.63213 0.00000 0.00000 -0.00001 -0.00001 2.63212 R4 4.34833 0.00000 0.00000 -0.00001 -0.00001 4.34832 R5 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R6 2.63212 0.00000 0.00000 0.00001 0.00001 2.63212 R7 4.34835 0.00000 0.00000 -0.00002 -0.00002 4.34832 R8 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R9 2.06655 0.00000 0.00000 0.00000 0.00000 2.06655 R10 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R11 2.68440 0.00000 0.00000 0.00000 0.00000 2.68440 R12 2.66723 0.00000 0.00000 0.00000 0.00000 2.66722 R13 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R14 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R15 2.61306 0.00000 0.00000 0.00000 0.00000 2.61306 R16 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R17 2.86223 0.00000 0.00000 0.00000 0.00000 2.86224 R18 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R19 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R20 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R21 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R22 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R23 2.07553 0.00000 0.00000 0.00000 0.00000 2.07553 R24 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R25 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 A1 2.22090 0.00000 0.00000 -0.00001 -0.00001 2.22089 A2 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A3 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A4 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A5 1.54602 0.00000 0.00000 0.00003 0.00003 1.54605 A6 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A7 2.22089 0.00000 0.00000 0.00000 0.00000 2.22089 A8 1.90156 0.00000 0.00000 0.00000 0.00000 1.90156 A9 1.86838 0.00000 0.00000 0.00000 0.00000 1.86838 A10 2.03263 0.00000 0.00000 0.00001 0.00001 2.03264 A11 1.54604 0.00000 0.00000 0.00001 0.00001 1.54605 A12 1.78485 0.00000 0.00000 -0.00001 -0.00001 1.78483 A13 1.93004 0.00000 0.00000 0.00000 0.00000 1.93005 A14 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A15 1.91796 0.00000 0.00000 -0.00001 -0.00001 1.91795 A16 1.91221 0.00000 0.00000 -0.00001 -0.00001 1.91220 A17 1.91220 0.00000 0.00000 0.00001 0.00001 1.91220 A18 1.87261 0.00000 0.00000 0.00000 0.00000 1.87260 A19 1.84722 0.00000 0.00000 0.00000 0.00000 1.84721 A20 1.84721 0.00000 0.00000 0.00000 0.00000 1.84721 A21 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A22 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A23 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A24 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A25 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A26 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A27 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A28 1.64392 0.00000 0.00000 0.00001 0.00001 1.64394 A29 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A30 2.10607 0.00000 0.00000 0.00000 0.00000 2.10607 A31 2.07695 0.00000 0.00000 0.00000 0.00000 2.07695 A32 2.02369 0.00000 0.00000 0.00000 0.00000 2.02368 A33 1.96917 0.00000 0.00000 0.00001 0.00001 1.96917 A34 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A35 1.88598 0.00000 0.00000 -0.00001 -0.00001 1.88597 A36 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A37 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A38 1.83824 0.00000 0.00000 0.00000 0.00000 1.83825 A39 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A40 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A41 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A42 1.92274 0.00000 0.00000 0.00000 0.00000 1.92274 A43 1.88596 0.00000 0.00000 0.00001 0.00001 1.88597 A44 1.83825 0.00000 0.00000 0.00000 0.00000 1.83825 A45 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A46 1.64395 0.00000 0.00000 -0.00001 -0.00001 1.64394 A47 1.73625 0.00000 0.00000 0.00001 0.00001 1.73626 A48 2.10606 0.00000 0.00000 0.00001 0.00001 2.10607 A49 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A50 2.02368 0.00000 0.00000 0.00000 0.00000 2.02368 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.59239 0.00000 0.00000 0.00000 0.00000 2.59239 D3 -1.77283 0.00000 0.00000 -0.00001 -0.00001 -1.77285 D4 -2.59241 0.00000 0.00000 0.00001 0.00001 -2.59239 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 1.91794 0.00000 0.00000 0.00000 0.00000 1.91794 D7 1.77282 0.00000 0.00000 0.00003 0.00003 1.77285 D8 -1.91797 0.00000 0.00000 0.00003 0.00003 -1.91794 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 0.18716 0.00000 0.00000 0.00000 0.00000 0.18717 D11 -2.47176 0.00000 0.00000 0.00002 0.00002 -2.47174 D12 2.16066 0.00000 0.00000 0.00000 0.00000 2.16065 D13 0.99653 0.00000 0.00000 -0.00002 -0.00002 0.99651 D14 -1.12704 0.00000 0.00000 -0.00002 -0.00002 -1.12706 D15 3.11068 0.00000 0.00000 -0.00002 -0.00002 3.11066 D16 -3.03985 0.00000 0.00000 -0.00002 -0.00002 -3.03987 D17 1.11977 0.00000 0.00000 -0.00002 -0.00002 1.11975 D18 -0.92570 0.00000 0.00000 -0.00002 -0.00002 -0.92572 D19 -1.00144 0.00000 0.00000 -0.00001 -0.00001 -1.00145 D20 -3.12500 0.00000 0.00000 -0.00001 -0.00001 -3.12502 D21 1.11271 0.00000 0.00000 -0.00002 -0.00002 1.11270 D22 -0.18714 0.00000 0.00000 -0.00003 -0.00003 -0.18717 D23 2.47177 0.00000 0.00000 -0.00003 -0.00003 2.47174 D24 -2.16063 0.00000 0.00000 -0.00003 -0.00003 -2.16065 D25 -0.99649 0.00000 0.00000 -0.00002 -0.00002 -0.99651 D26 1.12708 0.00000 0.00000 -0.00002 -0.00002 1.12706 D27 -3.11063 0.00000 0.00000 -0.00002 -0.00002 -3.11066 D28 3.03989 0.00000 0.00000 -0.00003 -0.00003 3.03987 D29 -1.11972 0.00000 0.00000 -0.00003 -0.00003 -1.11975 D30 0.92575 0.00000 0.00000 -0.00003 -0.00003 0.92572 D31 1.00148 0.00000 0.00000 -0.00003 -0.00003 1.00145 D32 3.12505 0.00000 0.00000 -0.00003 -0.00003 3.12502 D33 -1.11267 0.00000 0.00000 -0.00003 -0.00003 -1.11270 D34 -1.78329 0.00000 0.00000 0.00004 0.00004 -1.78325 D35 2.37600 0.00000 0.00000 0.00003 0.00003 2.37604 D36 0.30141 0.00000 0.00000 0.00003 0.00003 0.30144 D37 1.78327 0.00000 0.00000 -0.00002 -0.00002 1.78325 D38 -2.37602 0.00000 0.00000 -0.00002 -0.00002 -2.37604 D39 -0.30141 0.00000 0.00000 -0.00002 -0.00002 -0.30144 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 2.89300 0.00000 0.00000 -0.00001 -0.00001 2.89298 D42 -2.89298 0.00000 0.00000 0.00000 0.00000 -2.89298 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 -1.15235 0.00000 0.00000 0.00000 0.00000 -1.15234 D45 0.58097 0.00000 0.00000 -0.00001 -0.00001 0.58096 D46 -2.98724 0.00000 0.00000 0.00000 0.00000 -2.98724 D47 1.73970 0.00000 0.00000 0.00000 0.00000 1.73970 D48 -2.81017 0.00000 0.00000 -0.00002 -0.00002 -2.81018 D49 -0.09519 0.00000 0.00000 -0.00001 -0.00001 -0.09520 D50 1.15233 0.00000 0.00000 0.00002 0.00002 1.15234 D51 -0.58097 0.00000 0.00000 0.00001 0.00001 -0.58096 D52 2.98724 0.00000 0.00000 0.00000 0.00000 2.98724 D53 -1.73972 0.00000 0.00000 0.00002 0.00002 -1.73970 D54 2.81017 0.00000 0.00000 0.00001 0.00001 2.81018 D55 0.09519 0.00000 0.00000 0.00001 0.00001 0.09520 D56 -1.21345 0.00000 0.00000 0.00002 0.00002 -1.21342 D57 0.96150 0.00000 0.00000 0.00003 0.00003 0.96153 D58 2.96117 0.00000 0.00000 0.00002 0.00002 2.96120 D59 0.55046 0.00000 0.00000 0.00002 0.00002 0.55048 D60 2.72541 0.00000 0.00000 0.00002 0.00002 2.72542 D61 -1.55811 0.00000 0.00000 0.00002 0.00002 -1.55809 D62 -3.00536 0.00000 0.00000 0.00002 0.00002 -3.00534 D63 -0.83041 0.00000 0.00000 0.00002 0.00002 -0.83039 D64 1.16926 0.00000 0.00000 0.00002 0.00002 1.16928 D65 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D66 2.16735 0.00000 0.00000 -0.00004 -0.00004 2.16732 D67 -2.09728 0.00000 0.00000 -0.00004 -0.00004 -2.09732 D68 -2.16728 0.00000 0.00000 -0.00003 -0.00003 -2.16732 D69 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D70 2.01859 0.00000 0.00000 -0.00004 -0.00004 2.01855 D71 2.09735 0.00000 0.00000 -0.00003 -0.00003 2.09732 D72 -2.01851 0.00000 0.00000 -0.00004 -0.00004 -2.01855 D73 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D74 1.21340 0.00000 0.00000 0.00002 0.00002 1.21342 D75 -0.55051 0.00000 0.00000 0.00003 0.00003 -0.55048 D76 3.00531 0.00000 0.00000 0.00003 0.00003 3.00534 D77 -0.96155 0.00000 0.00000 0.00002 0.00002 -0.96153 D78 -2.72546 0.00000 0.00000 0.00004 0.00004 -2.72543 D79 0.83036 0.00000 0.00000 0.00003 0.00003 0.83039 D80 -2.96122 0.00000 0.00000 0.00002 0.00002 -2.96120 D81 1.55805 0.00000 0.00000 0.00004 0.00004 1.55809 D82 -1.16931 0.00000 0.00000 0.00003 0.00003 -1.16928 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.912681D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3834 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3929 -DE/DX = 0.0 ! ! R4 R(1,15) 2.301 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0814 -DE/DX = 0.0 ! ! R6 R(2,8) 1.3929 -DE/DX = 0.0 ! ! R7 R(2,12) 2.301 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1045 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0936 -DE/DX = 0.0 ! ! R10 R(5,8) 1.4205 -DE/DX = 0.0 ! ! R11 R(5,9) 1.4205 -DE/DX = 0.0 ! ! R12 R(10,11) 1.4114 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3828 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0871 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3828 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0871 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5146 -DE/DX = 0.0 ! ! R18 R(12,18) 1.0889 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5577 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0983 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0987 -DE/DX = 0.0 ! ! R22 R(14,15) 1.5146 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0983 -DE/DX = 0.0 ! ! R24 R(14,22) 1.0987 -DE/DX = 0.0 ! ! R25 R(15,21) 1.0889 -DE/DX = 0.0 ! ! A1 A(2,1,3) 127.2481 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.9511 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.0504 -DE/DX = 0.0 ! ! A4 A(3,1,9) 116.4616 -DE/DX = 0.0 ! ! A5 A(3,1,15) 88.5805 -DE/DX = 0.0 ! ! A6 A(9,1,15) 102.2642 -DE/DX = 0.0 ! ! A7 A(1,2,4) 127.2475 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9514 -DE/DX = 0.0 ! ! A9 A(1,2,12) 107.0502 -DE/DX = 0.0 ! ! A10 A(4,2,8) 116.4614 -DE/DX = 0.0 ! ! A11 A(4,2,12) 88.5818 -DE/DX = 0.0 ! ! A12 A(8,2,12) 102.2641 -DE/DX = 0.0 ! ! A13 A(6,5,7) 110.5833 -DE/DX = 0.0 ! ! A14 A(6,5,8) 109.8899 -DE/DX = 0.0 ! ! A15 A(6,5,9) 109.891 -DE/DX = 0.0 ! ! A16 A(7,5,8) 109.5614 -DE/DX = 0.0 ! ! A17 A(7,5,9) 109.5608 -DE/DX = 0.0 ! ! A18 A(8,5,9) 107.2924 -DE/DX = 0.0 ! ! A19 A(2,8,5) 105.8377 -DE/DX = 0.0 ! ! A20 A(1,9,5) 105.8375 -DE/DX = 0.0 ! ! A21 A(11,10,15) 118.5409 -DE/DX = 0.0 ! ! A22 A(11,10,16) 119.7622 -DE/DX = 0.0 ! ! A23 A(15,10,16) 120.1311 -DE/DX = 0.0 ! ! A24 A(10,11,12) 118.5414 -DE/DX = 0.0 ! ! A25 A(10,11,17) 119.762 -DE/DX = 0.0 ! ! A26 A(12,11,17) 120.1309 -DE/DX = 0.0 ! ! A27 A(2,12,11) 97.3171 -DE/DX = 0.0 ! ! A28 A(2,12,13) 94.1898 -DE/DX = 0.0 ! ! A29 A(2,12,18) 99.4806 -DE/DX = 0.0 ! ! A30 A(11,12,13) 120.669 -DE/DX = 0.0 ! ! A31 A(11,12,18) 119.0003 -DE/DX = 0.0 ! ! A32 A(13,12,18) 115.9487 -DE/DX = 0.0 ! ! A33 A(12,13,14) 112.8251 -DE/DX = 0.0 ! ! A34 A(12,13,19) 110.1648 -DE/DX = 0.0 ! ! A35 A(12,13,23) 108.0584 -DE/DX = 0.0 ! ! A36 A(14,13,19) 110.9629 -DE/DX = 0.0 ! ! A37 A(14,13,23) 109.1842 -DE/DX = 0.0 ! ! A38 A(19,13,23) 105.3236 -DE/DX = 0.0 ! ! A39 A(13,14,15) 112.8256 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9628 -DE/DX = 0.0 ! ! A41 A(13,14,22) 109.1841 -DE/DX = 0.0 ! ! A42 A(15,14,20) 110.1649 -DE/DX = 0.0 ! ! A43 A(15,14,22) 108.0577 -DE/DX = 0.0 ! ! A44 A(20,14,22) 105.3238 -DE/DX = 0.0 ! ! A45 A(1,15,10) 97.3168 -DE/DX = 0.0 ! ! A46 A(1,15,14) 94.1911 -DE/DX = 0.0 ! ! A47 A(1,15,21) 99.4797 -DE/DX = 0.0 ! ! A48 A(10,15,14) 120.6686 -DE/DX = 0.0 ! ! A49 A(10,15,21) 119.0009 -DE/DX = 0.0 ! ! A50 A(14,15,21) 115.9484 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 148.5333 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -101.5759 -DE/DX = 0.0 ! ! D4 D(9,1,2,4) -148.534 -DE/DX = 0.0 ! ! D5 D(9,1,2,8) -0.0009 -DE/DX = 0.0 ! ! D6 D(9,1,2,12) 109.8899 -DE/DX = 0.0 ! ! D7 D(15,1,2,4) 101.5751 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) -109.8918 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -0.001 -DE/DX = 0.0 ! ! D10 D(2,1,9,5) 10.7236 -DE/DX = 0.0 ! ! D11 D(3,1,9,5) -141.6217 -DE/DX = 0.0 ! ! D12 D(15,1,9,5) 123.7964 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 57.0968 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) -64.5746 -DE/DX = 0.0 ! ! D15 D(2,1,15,21) 178.2288 -DE/DX = 0.0 ! ! D16 D(3,1,15,10) -174.1705 -DE/DX = 0.0 ! ! D17 D(3,1,15,14) 64.1582 -DE/DX = 0.0 ! ! D18 D(3,1,15,21) -53.0385 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) -57.3781 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -179.0495 -DE/DX = 0.0 ! ! D21 D(9,1,15,21) 63.7539 -DE/DX = 0.0 ! ! D22 D(1,2,8,5) -10.7222 -DE/DX = 0.0 ! ! D23 D(4,2,8,5) 141.622 -DE/DX = 0.0 ! ! D24 D(12,2,8,5) -123.7948 -DE/DX = 0.0 ! ! D25 D(1,2,12,11) -57.0944 -DE/DX = 0.0 ! ! D26 D(1,2,12,13) 64.5771 -DE/DX = 0.0 ! ! D27 D(1,2,12,18) -178.2261 -DE/DX = 0.0 ! ! D28 D(4,2,12,11) 174.173 -DE/DX = 0.0 ! ! D29 D(4,2,12,13) -64.1554 -DE/DX = 0.0 ! ! D30 D(4,2,12,18) 53.0414 -DE/DX = 0.0 ! ! D31 D(8,2,12,11) 57.3806 -DE/DX = 0.0 ! ! D32 D(8,2,12,13) 179.0522 -DE/DX = 0.0 ! ! D33 D(8,2,12,18) -63.751 -DE/DX = 0.0 ! ! D34 D(6,5,8,2) -102.175 -DE/DX = 0.0 ! ! D35 D(7,5,8,2) 136.1348 -DE/DX = 0.0 ! ! D36 D(9,5,8,2) 17.2693 -DE/DX = 0.0 ! ! D37 D(6,5,9,1) 102.1738 -DE/DX = 0.0 ! ! D38 D(7,5,9,1) -136.1357 -DE/DX = 0.0 ! ! D39 D(8,5,9,1) -17.2698 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0005 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) 165.7566 -DE/DX = 0.0 ! ! D42 D(16,10,11,12) -165.7557 -DE/DX = 0.0 ! ! D43 D(16,10,11,17) 0.0003 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) -66.0248 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) 33.2872 -DE/DX = 0.0 ! ! D46 D(11,10,15,21) -171.1561 -DE/DX = 0.0 ! ! D47 D(16,10,15,1) 99.6774 -DE/DX = 0.0 ! ! D48 D(16,10,15,14) -161.0107 -DE/DX = 0.0 ! ! D49 D(16,10,15,21) -5.4539 -DE/DX = 0.0 ! ! D50 D(10,11,12,2) 66.0236 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) -33.287 -DE/DX = 0.0 ! ! D52 D(10,11,12,18) 171.156 -DE/DX = 0.0 ! ! D53 D(17,11,12,2) -99.6784 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) 161.0109 -DE/DX = 0.0 ! ! D55 D(17,11,12,18) 5.454 -DE/DX = 0.0 ! ! D56 D(2,12,13,14) -69.5253 -DE/DX = 0.0 ! ! D57 D(2,12,13,19) 55.09 -DE/DX = 0.0 ! ! D58 D(2,12,13,23) 169.6628 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) 31.539 -DE/DX = 0.0 ! ! D60 D(11,12,13,19) 156.1544 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -89.2729 -DE/DX = 0.0 ! ! D62 D(18,12,13,14) -172.1944 -DE/DX = 0.0 ! ! D63 D(18,12,13,19) -47.5791 -DE/DX = 0.0 ! ! D64 D(18,12,13,23) 66.9936 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) 0.0018 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 124.1803 -DE/DX = 0.0 ! ! D67 D(12,13,14,22) -120.1653 -DE/DX = 0.0 ! ! D68 D(19,13,14,15) -124.1761 -DE/DX = 0.0 ! ! D69 D(19,13,14,20) 0.0023 -DE/DX = 0.0 ! ! D70 D(19,13,14,22) 115.6568 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.1695 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -115.652 -DE/DX = 0.0 ! ! D73 D(23,13,14,22) 0.0024 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) 69.5229 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) -31.5418 -DE/DX = 0.0 ! ! D76 D(13,14,15,21) 172.1916 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) -55.0928 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -156.1576 -DE/DX = 0.0 ! ! D79 D(20,14,15,21) 47.5759 -DE/DX = 0.0 ! ! D80 D(22,14,15,1) -169.6654 -DE/DX = 0.0 ! ! D81 D(22,14,15,10) 89.2698 -DE/DX = 0.0 ! ! 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RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 33 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Mon Jan 23 15:53:53 2017.