Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040244/Gau-65353.inp" -scrdir="/home/scan-user-1/run/10040244/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 65355. 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 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.435639.cx1/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.62828 0.70058 -0.99612 O -1.69742 1.16501 -0.19858 C -2.36141 -0.00014 0.35903 C -0.62819 -0.70028 -0.9963 H -0.36809 1.41683 -1.75211 H -2.21858 -0.00029 1.44726 H -3.40333 -0.00015 0.01199 H -0.36767 -1.41633 -1.75237 O -1.6973 -1.16505 -0.19893 C 1.09415 1.35483 0.10106 H 0.93473 2.42867 0.00823 C 1.09428 -1.35486 0.10103 H 0.935 -2.42873 0.00818 C 2.02344 0.70324 -0.70254 H 2.61806 1.24834 -1.42866 C 2.0235 -0.70316 -0.70254 H 2.61822 -1.2482 -1.42864 C 0.7032 0.77043 1.43447 H 1.422 1.14209 2.19446 H -0.28812 1.16035 1.74141 C 0.70305 -0.77054 1.43438 H 1.42147 -1.14244 2.19461 H -0.28847 -1.16031 1.74092 Add virtual bond connecting atoms C10 and C1 Dist= 4.05D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms H20 and H6 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4124 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4009 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0734 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.1444 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4524 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0982 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4524 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0734 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4124 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.1446 calculate D2E/DX2 analytically ! ! R12 R(6,20) 2.2716 calculate D2E/DX2 analytically ! ! R13 R(6,23) 2.2709 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.3906 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5074 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0896 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.3906 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5074 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.4064 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0853 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.1101 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.1086 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.541 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.1101 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.1086 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.2048 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 111.2086 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 102.6371 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 131.8477 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 107.7647 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 87.8263 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.4021 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 108.7404 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 108.2058 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 106.673 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 115.8997 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 108.7406 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 108.2049 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 131.8493 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 109.2053 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 107.7701 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 111.2138 calculate D2E/DX2 analytically ! ! A18 A(8,4,12) 87.8144 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 102.6299 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 103.8219 calculate D2E/DX2 analytically ! ! A21 A(3,6,23) 103.821 calculate D2E/DX2 analytically ! ! A22 A(20,6,23) 61.4435 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 107.4018 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 98.023 calculate D2E/DX2 analytically ! ! A25 A(1,10,14) 95.6314 calculate D2E/DX2 analytically ! ! A26 A(1,10,18) 97.2375 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 120.6858 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 114.8028 calculate D2E/DX2 analytically ! ! A29 A(14,10,18) 120.186 calculate D2E/DX2 analytically ! ! A30 A(4,12,13) 98.0365 calculate D2E/DX2 analytically ! ! A31 A(4,12,16) 95.6224 calculate D2E/DX2 analytically ! ! A32 A(4,12,21) 97.2277 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 120.685 calculate D2E/DX2 analytically ! ! A34 A(13,12,21) 114.8012 calculate D2E/DX2 analytically ! ! A35 A(16,12,21) 120.1907 calculate D2E/DX2 analytically ! ! A36 A(10,14,15) 121.1571 calculate D2E/DX2 analytically ! ! A37 A(10,14,16) 117.9423 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 120.1464 calculate D2E/DX2 analytically ! ! A39 A(12,16,14) 117.9436 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 121.1564 calculate D2E/DX2 analytically ! ! A41 A(14,16,17) 120.1461 calculate D2E/DX2 analytically ! ! A42 A(10,18,19) 107.9295 calculate D2E/DX2 analytically ! ! A43 A(10,18,20) 109.9052 calculate D2E/DX2 analytically ! ! A44 A(10,18,21) 112.8089 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.7651 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.5659 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 110.5887 calculate D2E/DX2 analytically ! ! A48 A(6,20,18) 122.9807 calculate D2E/DX2 analytically ! ! A49 A(12,21,18) 112.8083 calculate D2E/DX2 analytically ! ! A50 A(12,21,22) 107.9333 calculate D2E/DX2 analytically ! ! A51 A(12,21,23) 109.9028 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.5668 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 110.589 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.7634 calculate D2E/DX2 analytically ! ! A55 A(6,23,21) 123.0113 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 2.0685 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 155.3165 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -112.0866 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 145.732 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 0.0026 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -110.7774 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.0189 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -145.7105 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 103.5096 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -103.4826 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 110.7879 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,12) 0.008 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -64.4148 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) 173.4599 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,18) 52.005 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) -179.6176 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,14) 58.2571 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,18) -63.1978 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 46.8392 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,14) -75.2861 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,18) 163.259 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 113.8397 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -119.4948 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -3.2749 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,20) -26.1485 calculate D2E/DX2 analytically ! ! D26 D(2,3,6,23) -89.6335 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,20) -148.2552 calculate D2E/DX2 analytically ! ! D28 D(7,3,6,23) 148.2598 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,20) 89.6392 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,23) 26.1542 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) 3.2764 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -113.8381 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 119.4969 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) -2.0726 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) -155.3324 calculate D2E/DX2 analytically ! ! D36 D(12,4,9,3) 112.0854 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,13) 179.6052 calculate D2E/DX2 analytically ! ! D38 D(1,4,12,16) -58.2696 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,21) 63.1863 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,13) -46.8534 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,16) 75.2718 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,21) -163.2722 calculate D2E/DX2 analytically ! ! D43 D(9,4,12,13) 64.403 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,16) -173.4719 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,21) -52.0159 calculate D2E/DX2 analytically ! ! D46 D(3,6,20,18) -69.2834 calculate D2E/DX2 analytically ! ! D47 D(23,6,20,18) 29.1227 calculate D2E/DX2 analytically ! ! D48 D(3,6,23,21) 69.2899 calculate D2E/DX2 analytically ! ! D49 D(20,6,23,21) -29.1178 calculate D2E/DX2 analytically ! ! D50 D(1,10,14,15) 103.5975 calculate D2E/DX2 analytically ! ! D51 D(1,10,14,16) -66.4665 calculate D2E/DX2 analytically ! ! D52 D(11,10,14,15) 0.7947 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,16) -169.2692 calculate D2E/DX2 analytically ! ! D54 D(18,10,14,15) -154.6427 calculate D2E/DX2 analytically ! ! D55 D(18,10,14,16) 35.2933 calculate D2E/DX2 analytically ! ! D56 D(1,10,18,19) -171.5851 calculate D2E/DX2 analytically ! ! D57 D(1,10,18,20) -56.6957 calculate D2E/DX2 analytically ! ! D58 D(1,10,18,21) 67.2223 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -69.2473 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 45.642 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 169.5601 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 87.5611 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -157.5496 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) -33.6315 calculate D2E/DX2 analytically ! ! D65 D(4,12,16,14) 66.4574 calculate D2E/DX2 analytically ! ! D66 D(4,12,16,17) -103.6085 calculate D2E/DX2 analytically ! ! D67 D(13,12,16,14) 169.2704 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,17) -0.7955 calculate D2E/DX2 analytically ! ! D69 D(21,12,16,14) -35.2864 calculate D2E/DX2 analytically ! ! D70 D(21,12,16,17) 154.6477 calculate D2E/DX2 analytically ! ! D71 D(4,12,21,18) -67.2338 calculate D2E/DX2 analytically ! ! D72 D(4,12,21,22) 171.5704 calculate D2E/DX2 analytically ! ! D73 D(4,12,21,23) 56.6822 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,18) -169.5816 calculate D2E/DX2 analytically ! ! D75 D(13,12,21,22) 69.2226 calculate D2E/DX2 analytically ! ! D76 D(13,12,21,23) -45.6656 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,18) 33.6045 calculate D2E/DX2 analytically ! ! D78 D(16,12,21,22) -87.5913 calculate D2E/DX2 analytically ! ! D79 D(16,12,21,23) 157.5206 calculate D2E/DX2 analytically ! ! D80 D(10,14,16,12) 0.0011 calculate D2E/DX2 analytically ! ! D81 D(10,14,16,17) 170.1713 calculate D2E/DX2 analytically ! ! D82 D(15,14,16,12) -170.1672 calculate D2E/DX2 analytically ! ! D83 D(15,14,16,17) 0.003 calculate D2E/DX2 analytically ! ! D84 D(10,18,20,6) 98.6485 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,6) -145.0924 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,6) -26.5522 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,12) 0.0173 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) 120.2802 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) -123.5197 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,12) -120.2408 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) 0.0221 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 116.2222 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,12) 123.5577 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -116.1793 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) 0.0208 calculate D2E/DX2 analytically ! ! D96 D(12,21,23,6) -98.6617 calculate D2E/DX2 analytically ! ! D97 D(18,21,23,6) 26.5367 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,6) 145.077 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 -0.628278 0.700575 -0.996118 2 8 0 -1.697415 1.165005 -0.198576 3 6 0 -2.361412 -0.000137 0.359032 4 6 0 -0.628192 -0.700280 -0.996297 5 1 0 -0.368090 1.416825 -1.752111 6 1 0 -2.218578 -0.000291 1.447263 7 1 0 -3.403325 -0.000146 0.011985 8 1 0 -0.367673 -1.416325 -1.752367 9 8 0 -1.697299 -1.165054 -0.198928 10 6 0 1.094154 1.354826 0.101057 11 1 0 0.934725 2.428671 0.008228 12 6 0 1.094285 -1.354859 0.101025 13 1 0 0.935004 -2.428728 0.008178 14 6 0 2.023436 0.703237 -0.702543 15 1 0 2.618064 1.248336 -1.428664 16 6 0 2.023503 -0.703157 -0.702542 17 1 0 2.618224 -1.248196 -1.428635 18 6 0 0.703203 0.770425 1.434465 19 1 0 1.422002 1.142086 2.194457 20 1 0 -0.288121 1.160353 1.741405 21 6 0 0.703048 -0.770538 1.434383 22 1 0 1.421471 -1.142438 2.194605 23 1 0 -0.288468 -1.160306 1.740923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412382 0.000000 3 C 2.308935 1.452369 0.000000 4 C 1.400855 2.293226 2.308932 0.000000 5 H 1.073423 2.060094 3.230795 2.262972 0.000000 6 H 2.998396 2.082861 1.097565 2.998383 3.958348 7 H 3.034496 2.076546 1.098191 3.034499 3.785828 8 H 2.262983 3.293288 3.230881 1.073421 2.833150 9 O 2.293227 2.330059 1.452376 1.412375 3.293216 10 C 2.144437 2.814013 3.720674 2.897261 2.361405 11 H 2.537322 2.927077 4.109342 3.638972 2.412458 12 C 2.897543 3.772673 3.720710 2.144648 3.640726 13 H 3.639368 4.459517 4.109442 2.537732 4.425489 14 C 2.667917 3.783113 4.566023 3.014512 2.707434 15 H 3.320523 4.488142 5.435966 3.810804 3.008342 16 C 3.014729 4.193953 4.566033 2.667918 3.363872 17 H 3.811109 5.095226 5.436008 3.320594 4.015600 18 C 2.772265 2.930099 3.337991 3.137545 3.423415 19 H 3.818160 3.931653 4.357485 4.216458 4.342270 20 H 2.796629 2.397844 2.748859 3.327554 3.503830 21 C 3.137505 3.489284 3.337786 2.772245 4.010690 22 H 4.216501 4.558405 4.357107 3.818177 5.032785 23 H 3.327122 3.339739 2.748220 2.796321 4.341570 6 7 8 9 10 6 H 0.000000 7 H 1.861088 0.000000 8 H 3.958363 3.785985 0.000000 9 O 2.082870 2.076540 2.060149 0.000000 10 C 3.823978 4.698000 3.640247 3.772532 0.000000 11 H 4.232493 4.971704 4.424921 4.459296 1.089577 12 C 3.823908 4.698050 2.361390 2.814061 2.709685 13 H 4.232417 4.971833 2.412767 2.927249 3.788039 14 C 4.807421 5.518608 3.363343 4.193806 1.390650 15 H 5.763951 6.315956 4.014950 5.095003 2.161871 16 C 4.807383 5.518626 2.707114 3.783034 2.396822 17 H 5.763914 6.316017 3.008098 4.488076 3.382081 18 C 3.021750 4.413706 4.010555 3.489479 1.507430 19 H 3.888078 5.417717 5.032477 4.558643 2.129569 20 H 2.271625 3.747285 4.341894 3.340388 2.153891 21 C 3.021481 4.413504 3.423282 2.930019 2.539270 22 H 3.887541 5.417316 4.342193 3.931442 3.275119 23 H 2.270946 3.746669 3.503555 2.397467 3.305555 11 12 13 14 15 11 H 0.000000 12 C 3.788030 0.000000 13 H 4.857399 1.089580 0.000000 14 C 2.160465 2.396832 3.391020 0.000000 15 H 2.508282 3.382081 4.291620 1.085342 0.000000 16 C 3.391014 1.390641 2.160451 1.406394 2.165429 17 H 4.291631 2.161857 2.508250 2.165427 2.496532 18 C 2.199440 2.539260 3.510357 2.512834 3.477441 19 H 2.583087 3.274842 4.215174 2.991140 3.816917 20 H 2.471414 3.305780 4.169126 3.394869 4.301510 21 C 3.510346 1.507429 2.199422 2.912368 3.992515 22 H 4.215446 2.129613 2.582955 3.487455 4.502856 23 H 4.168835 2.153862 2.471474 3.845545 4.929074 16 17 18 19 20 16 C 0.000000 17 H 1.085344 0.000000 18 C 2.912290 3.992428 0.000000 19 H 3.487023 4.502354 1.110131 0.000000 20 H 3.845667 4.929209 1.108593 1.769212 0.000000 21 C 2.512885 3.477489 1.540963 2.180077 2.192035 22 H 2.991466 3.817233 2.180084 2.284524 2.903608 23 H 3.394807 4.301474 2.192042 2.903861 2.320659 21 22 23 21 C 0.000000 22 H 1.110126 0.000000 23 H 1.108598 1.769191 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 -0.628278 0.700575 -0.996118 2 8 0 -1.697415 1.165005 -0.198576 3 6 0 -2.361412 -0.000137 0.359032 4 6 0 -0.628192 -0.700280 -0.996297 5 1 0 -0.368090 1.416825 -1.752111 6 1 0 -2.218578 -0.000291 1.447263 7 1 0 -3.403325 -0.000146 0.011985 8 1 0 -0.367673 -1.416325 -1.752367 9 8 0 -1.697299 -1.165054 -0.198928 10 6 0 1.094154 1.354826 0.101057 11 1 0 0.934725 2.428671 0.008228 12 6 0 1.094285 -1.354859 0.101025 13 1 0 0.935004 -2.428728 0.008178 14 6 0 2.023436 0.703237 -0.702543 15 1 0 2.618064 1.248336 -1.428664 16 6 0 2.023503 -0.703157 -0.702542 17 1 0 2.618224 -1.248196 -1.428635 18 6 0 0.703203 0.770425 1.434465 19 1 0 1.422002 1.142086 2.194457 20 1 0 -0.288121 1.160353 1.741405 21 6 0 0.703048 -0.770538 1.434383 22 1 0 1.421471 -1.142438 2.194605 23 1 0 -0.288468 -1.160306 1.740923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000351 1.0977857 1.0231538 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4881403747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.481829508 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164636415. 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= 1.57D-01 2.29D-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= 3.47D-02 4.49D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.01D-04 2.11D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 1.10D-06 1.28D-04. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.88D-09 4.67D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.80D-12 1.45D-07. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 1.45D-15 4.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 387 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 -- -19.17044 -19.17044 -10.29326 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16679 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99939 -0.83508 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64132 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44293 -0.43500 -0.40648 -0.39957 Alpha occ. eigenvalues -- -0.38838 -0.38587 -0.37218 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20259 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00073 0.01774 0.08054 0.10705 0.11391 Alpha virt. eigenvalues -- 0.12101 0.12597 0.13278 0.14451 0.14639 Alpha virt. eigenvalues -- 0.16448 0.16840 0.17584 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22876 0.23537 0.24295 0.25296 Alpha virt. eigenvalues -- 0.30956 0.31387 0.32789 0.35849 0.43747 Alpha virt. eigenvalues -- 0.47154 0.47593 0.49330 0.51336 0.52270 Alpha virt. eigenvalues -- 0.54235 0.54442 0.55284 0.56182 0.57469 Alpha virt. eigenvalues -- 0.60550 0.61901 0.63679 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68828 0.70863 0.72264 0.74506 0.77134 Alpha virt. eigenvalues -- 0.77858 0.80105 0.80765 0.81616 0.83405 Alpha virt. eigenvalues -- 0.85086 0.85168 0.85699 0.88177 0.88273 Alpha virt. eigenvalues -- 0.88866 0.89392 0.89601 0.91400 0.92471 Alpha virt. eigenvalues -- 0.94194 0.95260 1.00791 1.01485 1.02673 Alpha virt. eigenvalues -- 1.03800 1.09769 1.09869 1.12961 1.18742 Alpha virt. eigenvalues -- 1.18862 1.22327 1.23674 1.28181 1.29233 Alpha virt. eigenvalues -- 1.37841 1.37964 1.42828 1.44444 1.45098 Alpha virt. eigenvalues -- 1.48260 1.50278 1.51872 1.53106 1.62210 Alpha virt. eigenvalues -- 1.64710 1.66559 1.71389 1.73663 1.77201 Alpha virt. eigenvalues -- 1.77559 1.79561 1.85595 1.86279 1.89941 Alpha virt. eigenvalues -- 1.91559 1.93142 1.96923 1.98777 1.99396 Alpha virt. eigenvalues -- 2.00536 2.02756 2.03240 2.05746 2.10421 Alpha virt. eigenvalues -- 2.12862 2.15874 2.16379 2.21801 2.24014 Alpha virt. eigenvalues -- 2.25826 2.27019 2.30436 2.31424 2.32075 Alpha virt. eigenvalues -- 2.38542 2.40983 2.41149 2.44512 2.45768 Alpha virt. eigenvalues -- 2.48404 2.52544 2.54761 2.59566 2.62922 Alpha virt. eigenvalues -- 2.67329 2.69126 2.69857 2.70412 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83403 2.84920 2.85996 2.94539 Alpha virt. eigenvalues -- 3.11853 3.14239 4.01455 4.14538 4.14962 Alpha virt. eigenvalues -- 4.25175 4.27631 4.37384 4.41239 4.46798 Alpha virt. eigenvalues -- 4.51206 4.67793 4.94095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.956437 0.209181 -0.052142 0.452995 0.382460 0.005199 2 O 0.209181 8.238497 0.246466 -0.032252 -0.037953 -0.047733 3 C -0.052142 0.246466 4.680331 -0.052133 0.005571 0.357242 4 C 0.452995 -0.032252 -0.052133 4.956449 -0.039906 0.005198 5 H 0.382460 -0.037953 0.005571 -0.039906 0.551245 -0.000368 6 H 0.005199 -0.047733 0.357242 0.005198 -0.000368 0.641526 7 H 0.003053 -0.037522 0.364822 0.003055 0.000111 -0.062050 8 H -0.039907 0.002415 0.005571 0.382451 -0.001043 -0.000368 9 O -0.032255 -0.040224 0.246463 0.209184 0.002415 -0.047734 10 C 0.159121 -0.021065 0.000316 -0.011930 -0.031333 0.000908 11 H -0.014274 0.001398 -0.000093 0.001871 -0.001372 0.000011 12 C -0.011936 -0.000631 0.000315 0.159094 0.001796 0.000908 13 H 0.001868 -0.000023 -0.000093 -0.014262 -0.000049 0.000011 14 C -0.034476 0.001073 -0.000147 -0.033020 -0.006345 -0.000070 15 H 0.001181 -0.000032 0.000000 -0.000002 0.000553 0.000000 16 C -0.032992 0.000992 -0.000147 -0.034456 0.002520 -0.000070 17 H -0.000002 0.000002 0.000000 0.001180 0.000003 0.000000 18 C -0.009673 -0.007163 -0.000429 -0.018640 0.001368 0.000557 19 H 0.002675 0.000097 -0.000022 0.000377 -0.000098 0.000046 20 H -0.012451 0.016357 -0.000782 0.001398 0.000686 -0.001631 21 C -0.018629 0.001085 -0.000432 -0.009657 0.000292 0.000560 22 H 0.000377 -0.000035 -0.000022 0.002675 0.000006 0.000046 23 H 0.001399 -0.000046 -0.000784 -0.012467 -0.000069 -0.001634 7 8 9 10 11 12 1 C 0.003053 -0.039907 -0.032255 0.159121 -0.014274 -0.011936 2 O -0.037522 0.002415 -0.040224 -0.021065 0.001398 -0.000631 3 C 0.364822 0.005571 0.246463 0.000316 -0.000093 0.000315 4 C 0.003055 0.382451 0.209184 -0.011930 0.001871 0.159094 5 H 0.000111 -0.001043 0.002415 -0.031333 -0.001372 0.001796 6 H -0.062050 -0.000368 -0.047734 0.000908 0.000011 0.000908 7 H 0.610393 0.000111 -0.037522 -0.000132 0.000001 -0.000132 8 H 0.000111 0.551224 -0.037943 0.001796 -0.000049 -0.031326 9 O -0.037522 -0.037943 8.238478 -0.000631 -0.000023 -0.021067 10 C -0.000132 0.001796 -0.000631 5.029813 0.363143 -0.023847 11 H 0.000001 -0.000049 -0.000023 0.363143 0.610274 0.000206 12 C -0.000132 -0.031326 -0.021067 -0.023847 0.000206 5.029789 13 H 0.000001 -0.001369 0.001398 0.000206 -0.000004 0.363144 14 C 0.000013 0.002524 0.000993 0.511356 -0.041430 -0.044515 15 H 0.000000 0.000003 0.000002 -0.053716 -0.007463 0.006254 16 C 0.000013 -0.006346 0.001072 -0.044510 0.007151 0.511396 17 H 0.000000 0.000553 -0.000032 0.006254 -0.000136 -0.053715 18 C 0.000097 0.000292 0.001085 0.375280 -0.049995 -0.035358 19 H -0.000002 0.000006 -0.000035 -0.038346 -0.000809 0.002048 20 H 0.000316 -0.000069 -0.000045 -0.034006 -0.000706 0.001753 21 C 0.000098 0.001366 -0.007175 -0.035352 0.005444 0.375294 22 H -0.000002 -0.000098 0.000097 0.002052 -0.000125 -0.038340 23 H 0.000316 0.000687 0.016371 0.001751 -0.000175 -0.034016 13 14 15 16 17 18 1 C 0.001868 -0.034476 0.001181 -0.032992 -0.000002 -0.009673 2 O -0.000023 0.001073 -0.000032 0.000992 0.000002 -0.007163 3 C -0.000093 -0.000147 0.000000 -0.000147 0.000000 -0.000429 4 C -0.014262 -0.033020 -0.000002 -0.034456 0.001180 -0.018640 5 H -0.000049 -0.006345 0.000553 0.002520 0.000003 0.001368 6 H 0.000011 -0.000070 0.000000 -0.000070 0.000000 0.000557 7 H 0.000001 0.000013 0.000000 0.000013 0.000000 0.000097 8 H -0.001369 0.002524 0.000003 -0.006346 0.000553 0.000292 9 O 0.001398 0.000993 0.000002 0.001072 -0.000032 0.001085 10 C 0.000206 0.511356 -0.053716 -0.044510 0.006254 0.375280 11 H -0.000004 -0.041430 -0.007463 0.007151 -0.000136 -0.049995 12 C 0.363144 -0.044515 0.006254 0.511396 -0.053715 -0.035358 13 H 0.610271 0.007151 -0.000136 -0.041431 -0.007463 0.005444 14 C 0.007151 4.926788 0.368696 0.551145 -0.050676 -0.021574 15 H -0.000136 0.368696 0.622258 -0.050672 -0.007448 0.005456 16 C -0.041431 0.551145 -0.050672 4.926689 0.368693 -0.030719 17 H -0.007463 -0.050676 -0.007448 0.368693 0.622261 -0.000188 18 C 0.005444 -0.021574 0.005456 -0.030719 -0.000188 5.061507 19 H -0.000125 -0.006115 -0.000043 0.002115 0.000006 0.372526 20 H -0.000175 0.003920 -0.000192 0.000943 0.000016 0.352038 21 C -0.049997 -0.030722 -0.000187 -0.021577 0.005456 0.339210 22 H -0.000811 0.002112 0.000006 -0.006109 -0.000043 -0.032920 23 H -0.000703 0.000943 0.000016 0.003919 -0.000192 -0.030486 19 20 21 22 23 1 C 0.002675 -0.012451 -0.018629 0.000377 0.001399 2 O 0.000097 0.016357 0.001085 -0.000035 -0.000046 3 C -0.000022 -0.000782 -0.000432 -0.000022 -0.000784 4 C 0.000377 0.001398 -0.009657 0.002675 -0.012467 5 H -0.000098 0.000686 0.000292 0.000006 -0.000069 6 H 0.000046 -0.001631 0.000560 0.000046 -0.001634 7 H -0.000002 0.000316 0.000098 -0.000002 0.000316 8 H 0.000006 -0.000069 0.001366 -0.000098 0.000687 9 O -0.000035 -0.000045 -0.007175 0.000097 0.016371 10 C -0.038346 -0.034006 -0.035352 0.002052 0.001751 11 H -0.000809 -0.000706 0.005444 -0.000125 -0.000175 12 C 0.002048 0.001753 0.375294 -0.038340 -0.034016 13 H -0.000125 -0.000175 -0.049997 -0.000811 -0.000703 14 C -0.006115 0.003920 -0.030722 0.002112 0.000943 15 H -0.000043 -0.000192 -0.000187 0.000006 0.000016 16 C 0.002115 0.000943 -0.021577 -0.006109 0.003919 17 H 0.000006 0.000016 0.005456 -0.000043 -0.000192 18 C 0.372526 0.352038 0.339210 -0.032920 -0.030486 19 H 0.604308 -0.040771 -0.032919 -0.013180 0.004663 20 H -0.040771 0.608693 -0.030484 0.004662 -0.014025 21 C -0.032919 -0.030484 5.061520 0.372528 0.352023 22 H -0.013180 0.004662 0.372528 0.604309 -0.040777 23 H 0.004663 -0.014025 0.352023 -0.040777 0.608727 Mulliken charges: 1 1 C 0.082791 2 O -0.492885 3 C 0.200129 4 C 0.082801 5 H 0.169510 6 H 0.149444 7 H 0.154963 8 H 0.169518 9 O -0.492872 10 C -0.157129 11 H 0.127157 12 C -0.157114 13 H 0.127148 14 C -0.107625 15 H 0.115468 16 C -0.107617 17 H 0.115471 18 C -0.277716 19 H 0.143597 20 H 0.144554 21 C -0.277744 22 H 0.143592 23 H 0.144559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252301 2 O -0.492885 3 C 0.504536 4 C 0.252319 9 O -0.492872 10 C -0.029972 12 C -0.029966 14 C 0.007843 16 C 0.007854 18 C 0.010435 21 C 0.010407 APT charges: 1 1 C -0.365213 2 O -0.345415 3 C -0.539917 4 C -0.365181 5 H 0.517994 6 H 0.319979 7 H 0.630565 8 H 0.517935 9 O -0.345411 10 C -0.592996 11 H 0.460225 12 C -0.593016 13 H 0.460276 14 C -0.484325 15 H 0.584548 16 C -0.484293 17 H 0.584565 18 C -0.861274 19 H 0.546158 20 H 0.334954 21 C -0.861213 22 H 0.546174 23 H 0.334878 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.152781 2 O -0.345415 3 C 0.410626 4 C 0.152754 9 O -0.345411 10 C -0.132771 12 C -0.132740 14 C 0.100223 16 C 0.100272 18 C 0.019839 21 C 0.019840 Electronic spatial extent (au): = 1390.8706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3105 Y= 0.0000 Z= -0.2095 Tot= 0.3745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8590 YY= -66.1588 ZZ= -61.7284 XY= -0.0001 XZ= -2.6013 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2769 YY= -1.5767 ZZ= 2.8536 XY= -0.0001 XZ= -2.6013 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8818 YYY= 0.0016 ZZZ= -2.9491 XYY= 5.2692 XXY= -0.0033 XXZ= 1.4972 XZZ= -3.9421 YZZ= -0.0004 YYZ= -5.0899 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.6349 YYYY= -454.7260 ZZZZ= -407.1404 XXXY= 0.0041 XXXZ= -19.5294 YYYX= -0.0048 YYYZ= -0.0036 ZZZX= 0.3721 ZZZY= 0.0016 XXYY= -253.5598 XXZZ= -216.4364 YYZZ= -137.9514 XXYZ= -0.0019 YYXZ= -3.5029 ZZXY= -0.0023 N-N= 6.604881403747D+02 E-N=-2.486030147556D+03 KE= 4.958094814594D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.526 -0.001 175.149 -1.198 -0.004 128.422 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 -0.001343521 0.021158952 0.022382340 2 8 -0.007598437 -0.017475107 -0.001551923 3 6 0.021114324 0.000004401 -0.021537195 4 6 -0.001363221 -0.021178753 0.022371833 5 1 -0.003590813 -0.005350848 -0.009563488 6 1 -0.007420959 -0.000000064 -0.001847944 7 1 -0.000661192 -0.000000996 0.008308841 8 1 -0.003601978 0.005352680 -0.009561465 9 8 -0.007600113 0.017473687 -0.001552290 10 6 -0.019776276 -0.001067247 -0.007078911 11 1 0.004462227 0.000257571 0.000203105 12 6 -0.019764712 0.001073273 -0.007067197 13 1 0.004451635 -0.000253175 0.000195573 14 6 0.018714566 -0.018741652 0.000473327 15 1 -0.000349533 0.000816371 -0.002257533 16 6 0.018713692 0.018748494 0.000480245 17 1 -0.000350933 -0.000816227 -0.002257959 18 6 -0.000827061 0.009086067 0.012538374 19 1 -0.004646870 -0.001718922 -0.004532792 20 1 0.008455376 -0.000233406 -0.003073137 21 6 -0.000836667 -0.009085637 0.012531312 22 1 -0.004640500 0.001720683 -0.004533106 23 1 0.008460967 0.000229855 -0.003070011 ------------------------------------------------------------------- Cartesian Forces: Max 0.022382340 RMS 0.010078271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015278464 RMS 0.003644984 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 --- -0.04345 0.00045 0.00046 0.00201 0.00366 Eigenvalues --- 0.00721 0.01352 0.01369 0.01494 0.01584 Eigenvalues --- 0.01856 0.01977 0.02288 0.02361 0.02508 Eigenvalues --- 0.02908 0.03106 0.03313 0.03313 0.03722 Eigenvalues --- 0.04188 0.04294 0.04732 0.05013 0.05283 Eigenvalues --- 0.05300 0.05457 0.05786 0.06208 0.06470 Eigenvalues --- 0.08253 0.08412 0.08842 0.09466 0.11199 Eigenvalues --- 0.11793 0.12186 0.12731 0.15496 0.16239 Eigenvalues --- 0.16910 0.18861 0.23098 0.23902 0.25528 Eigenvalues --- 0.26076 0.27551 0.28271 0.29854 0.30403 Eigenvalues --- 0.31028 0.32084 0.33261 0.33975 0.35183 Eigenvalues --- 0.35202 0.36063 0.36166 0.38822 0.38945 Eigenvalues --- 0.40708 0.40978 0.43343 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.55163 -0.55159 0.18653 -0.18651 -0.13885 D35 R2 D9 D10 D54 1 0.13883 0.13875 0.11827 -0.11826 0.11496 RFO step: Lambda0=4.413435024D-03 Lambda=-1.42492850D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.03193440 RMS(Int)= 0.00050571 Iteration 2 RMS(Cart)= 0.00052844 RMS(Int)= 0.00021456 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66901 -0.00857 0.00000 -0.02612 -0.02632 2.64269 R2 2.64723 0.00402 0.00000 -0.01775 -0.01720 2.63003 R3 2.02848 0.00230 0.00000 0.00379 0.00379 2.03226 R4 4.05240 0.00081 0.00000 0.17489 0.17506 4.22746 R5 2.74458 -0.01325 0.00000 -0.03762 -0.03767 2.70691 R6 2.07410 -0.00231 0.00000 -0.00113 -0.00140 2.07270 R7 2.07528 -0.00200 0.00000 0.00036 0.00036 2.07564 R8 2.74459 -0.01325 0.00000 -0.03762 -0.03767 2.70693 R9 2.02847 0.00229 0.00000 0.00378 0.00378 2.03226 R10 2.66900 -0.00858 0.00000 -0.02614 -0.02634 2.64267 R11 4.05280 0.00082 0.00000 0.17491 0.17507 4.22787 R12 4.29275 0.00203 0.00000 0.05766 0.05772 4.35047 R13 4.29147 0.00203 0.00000 0.05774 0.05780 4.34927 R14 2.05900 -0.00042 0.00000 -0.00086 -0.00086 2.05814 R15 2.62795 0.01528 0.00000 -0.00358 -0.00383 2.62412 R16 2.84863 0.00305 0.00000 0.00855 0.00867 2.85730 R17 2.05901 -0.00042 0.00000 -0.00087 -0.00087 2.05814 R18 2.62793 0.01528 0.00000 -0.00358 -0.00383 2.62410 R19 2.84863 0.00304 0.00000 0.00854 0.00867 2.85729 R20 2.05100 0.00173 0.00000 0.00362 0.00362 2.05462 R21 2.65770 -0.01370 0.00000 -0.00182 -0.00234 2.65536 R22 2.05100 0.00173 0.00000 0.00362 0.00362 2.05462 R23 2.09784 -0.00669 0.00000 -0.01457 -0.01457 2.08328 R24 2.09494 -0.00746 0.00000 -0.01619 -0.01603 2.07890 R25 2.91200 0.00346 0.00000 0.02121 0.02113 2.93313 R26 2.09783 -0.00669 0.00000 -0.01456 -0.01456 2.08328 R27 2.09495 -0.00746 0.00000 -0.01619 -0.01604 2.07891 A1 1.90598 -0.00242 0.00000 -0.00155 -0.00171 1.90428 A2 1.94096 0.00391 0.00000 0.03387 0.03377 1.97473 A3 1.79136 0.00538 0.00000 0.02035 0.02019 1.81155 A4 2.30118 -0.00511 0.00000 -0.03774 -0.03753 2.26365 A5 1.88085 -0.00062 0.00000 -0.00852 -0.00847 1.87238 A6 1.53286 0.00302 0.00000 0.00474 0.00407 1.53693 A7 1.87452 0.00011 0.00000 -0.00455 -0.00456 1.86996 A8 1.89788 -0.00030 0.00000 0.00791 0.00767 1.90555 A9 1.88855 0.00113 0.00000 0.01759 0.01723 1.90578 A10 1.86179 0.00453 0.00000 0.01076 0.01082 1.87261 A11 2.02283 -0.00535 0.00000 -0.05678 -0.05658 1.96626 A12 1.89788 -0.00030 0.00000 0.00791 0.00767 1.90555 A13 1.88853 0.00113 0.00000 0.01759 0.01723 1.90576 A14 2.30120 -0.00511 0.00000 -0.03773 -0.03752 2.26368 A15 1.90599 -0.00242 0.00000 -0.00153 -0.00169 1.90430 A16 1.88094 -0.00063 0.00000 -0.00860 -0.00855 1.87239 A17 1.94105 0.00391 0.00000 0.03385 0.03375 1.97480 A18 1.53265 0.00303 0.00000 0.00480 0.00413 1.53678 A19 1.79123 0.00538 0.00000 0.02037 0.02021 1.81144 A20 1.81203 -0.00010 0.00000 -0.00115 -0.00116 1.81087 A21 1.81202 -0.00010 0.00000 -0.00114 -0.00116 1.81086 A22 1.07239 -0.00006 0.00000 -0.00564 -0.00583 1.06656 A23 1.87452 0.00011 0.00000 -0.00456 -0.00456 1.86996 A24 1.71082 0.00004 0.00000 0.00507 0.00558 1.71640 A25 1.66908 0.00667 0.00000 0.03129 0.03106 1.70014 A26 1.69711 -0.00308 0.00000 -0.03418 -0.03424 1.66287 A27 2.10637 -0.00133 0.00000 -0.01222 -0.01264 2.09373 A28 2.00369 0.00024 0.00000 0.01011 0.01006 2.01374 A29 2.09764 -0.00053 0.00000 0.00049 0.00099 2.09863 A30 1.71106 0.00003 0.00000 0.00501 0.00551 1.71657 A31 1.66893 0.00667 0.00000 0.03131 0.03108 1.70000 A32 1.69694 -0.00307 0.00000 -0.03417 -0.03423 1.66272 A33 2.10635 -0.00132 0.00000 -0.01221 -0.01263 2.09372 A34 2.00366 0.00024 0.00000 0.01012 0.01007 2.01372 A35 2.09772 -0.00053 0.00000 0.00048 0.00098 2.09871 A36 2.11459 -0.00009 0.00000 -0.00850 -0.00858 2.10601 A37 2.05848 -0.00020 0.00000 0.00605 0.00582 2.06430 A38 2.09695 -0.00007 0.00000 -0.00237 -0.00252 2.09443 A39 2.05850 -0.00019 0.00000 0.00606 0.00582 2.06433 A40 2.11458 -0.00009 0.00000 -0.00850 -0.00859 2.10599 A41 2.09694 -0.00007 0.00000 -0.00237 -0.00252 2.09442 A42 1.88373 0.00040 0.00000 -0.00489 -0.00493 1.87880 A43 1.91821 -0.00015 0.00000 0.00314 0.00354 1.92175 A44 1.96889 -0.00117 0.00000 -0.00094 -0.00130 1.96759 A45 1.84595 -0.00035 0.00000 -0.00156 -0.00168 1.84427 A46 1.91229 0.00039 0.00000 -0.00338 -0.00309 1.90920 A47 1.93014 0.00093 0.00000 0.00722 0.00703 1.93717 A48 2.14642 -0.00068 0.00000 0.00492 0.00506 2.15147 A49 1.96888 -0.00117 0.00000 -0.00093 -0.00130 1.96758 A50 1.88379 0.00040 0.00000 -0.00490 -0.00494 1.87885 A51 1.91817 -0.00016 0.00000 0.00315 0.00354 1.92171 A52 1.91230 0.00039 0.00000 -0.00338 -0.00310 1.90920 A53 1.93014 0.00093 0.00000 0.00722 0.00704 1.93718 A54 1.84592 -0.00035 0.00000 -0.00156 -0.00168 1.84424 A55 2.14695 -0.00068 0.00000 0.00489 0.00502 2.15197 D1 0.03610 0.00084 0.00000 0.01301 0.01293 0.04903 D2 2.71078 -0.00650 0.00000 -0.00804 -0.00830 2.70248 D3 -1.95628 -0.00009 0.00000 0.01348 0.01345 -1.94283 D4 2.54350 -0.00577 0.00000 0.00349 0.00343 2.54693 D5 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D6 -1.93343 -0.00479 0.00000 -0.01868 -0.01843 -1.95186 D7 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D8 -2.54313 0.00577 0.00000 -0.00354 -0.00349 -2.54661 D9 1.80658 0.00098 0.00000 -0.02220 -0.02189 1.78469 D10 -1.80611 -0.00098 0.00000 0.02215 0.02184 -1.78427 D11 1.93361 0.00479 0.00000 0.01864 0.01839 1.95200 D12 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D13 -1.12425 -0.00284 0.00000 -0.01783 -0.01782 -1.14207 D14 3.02745 -0.00300 0.00000 -0.01342 -0.01348 3.01397 D15 0.90766 -0.00326 0.00000 -0.01386 -0.01377 0.89389 D16 -3.13492 -0.00234 0.00000 -0.02204 -0.02173 3.12654 D17 1.01678 -0.00251 0.00000 -0.01763 -0.01739 0.99939 D18 -1.10301 -0.00276 0.00000 -0.01807 -0.01768 -1.12069 D19 0.81750 0.00211 0.00000 0.01893 0.01906 0.83656 D20 -1.31399 0.00194 0.00000 0.02334 0.02340 -1.29059 D21 2.84941 0.00168 0.00000 0.02290 0.02311 2.87252 D22 1.98688 0.00037 0.00000 -0.00196 -0.00206 1.98482 D23 -2.08558 -0.00575 0.00000 -0.05575 -0.05607 -2.14165 D24 -0.05716 -0.00155 0.00000 -0.02103 -0.02107 -0.07822 D25 -0.45638 -0.00257 0.00000 -0.01376 -0.01391 -0.47028 D26 -1.56440 -0.00248 0.00000 -0.00754 -0.00749 -1.57189 D27 -2.58754 -0.00004 0.00000 -0.00310 -0.00320 -2.59074 D28 2.58762 0.00005 0.00000 0.00312 0.00322 2.59084 D29 1.56450 0.00248 0.00000 0.00756 0.00751 1.57201 D30 0.45648 0.00257 0.00000 0.01378 0.01393 0.47041 D31 0.05718 0.00155 0.00000 0.02101 0.02105 0.07824 D32 -1.98685 -0.00037 0.00000 0.00195 0.00204 -1.98481 D33 2.08562 0.00575 0.00000 0.05574 0.05606 2.14167 D34 -0.03617 -0.00083 0.00000 -0.01298 -0.01289 -0.04906 D35 -2.71106 0.00650 0.00000 0.00807 0.00833 -2.70273 D36 1.95626 0.00007 0.00000 -0.01351 -0.01348 1.94278 D37 3.13470 0.00234 0.00000 0.02206 0.02175 -3.12673 D38 -1.01700 0.00251 0.00000 0.01766 0.01741 -0.99959 D39 1.10281 0.00277 0.00000 0.01810 0.01770 1.12051 D40 -0.81775 -0.00210 0.00000 -0.01890 -0.01902 -0.83677 D41 1.31374 -0.00194 0.00000 -0.02330 -0.02336 1.29038 D42 -2.84964 -0.00168 0.00000 -0.02286 -0.02307 -2.87271 D43 1.12404 0.00284 0.00000 0.01785 0.01784 1.14189 D44 -3.02766 0.00300 0.00000 0.01345 0.01350 -3.01415 D45 -0.90785 0.00326 0.00000 0.01389 0.01380 -0.89405 D46 -1.20922 -0.00071 0.00000 -0.02252 -0.02262 -1.23184 D47 0.50829 -0.00078 0.00000 -0.02419 -0.02433 0.48396 D48 1.20934 0.00071 0.00000 0.02251 0.02261 1.23195 D49 -0.50820 0.00078 0.00000 0.02419 0.02433 -0.48387 D50 1.80812 0.00098 0.00000 -0.02023 -0.02009 1.78803 D51 -1.16006 0.00334 0.00000 0.01140 0.01171 -1.14835 D52 0.01387 -0.00297 0.00000 -0.04311 -0.04298 -0.02911 D53 -2.95431 -0.00060 0.00000 -0.01148 -0.01118 -2.96549 D54 -2.69902 0.00134 0.00000 -0.04115 -0.04114 -2.74016 D55 0.61598 0.00370 0.00000 -0.00952 -0.00934 0.60664 D56 -2.99472 0.00266 0.00000 0.01917 0.01889 -2.97583 D57 -0.98953 0.00238 0.00000 0.01629 0.01603 -0.97349 D58 1.17325 0.00263 0.00000 0.02736 0.02694 1.20019 D59 -1.20859 0.00122 0.00000 0.01010 0.01009 -1.19850 D60 0.79660 0.00095 0.00000 0.00721 0.00724 0.80384 D61 2.95938 0.00120 0.00000 0.01829 0.01814 2.97752 D62 1.52823 -0.00320 0.00000 0.00316 0.00312 1.53135 D63 -2.74976 -0.00347 0.00000 0.00027 0.00026 -2.74950 D64 -0.58698 -0.00322 0.00000 0.01135 0.01116 -0.57582 D65 1.15990 -0.00334 0.00000 -0.01137 -0.01168 1.14822 D66 -1.80831 -0.00097 0.00000 0.02026 0.02012 -1.78819 D67 2.95433 0.00060 0.00000 0.01145 0.01116 2.96548 D68 -0.01388 0.00296 0.00000 0.04308 0.04295 0.02907 D69 -0.61586 -0.00370 0.00000 0.00952 0.00934 -0.60652 D70 2.69911 -0.00134 0.00000 0.04115 0.04113 2.74025 D71 -1.17345 -0.00264 0.00000 -0.02738 -0.02695 -1.20040 D72 2.99447 -0.00266 0.00000 -0.01917 -0.01889 2.97558 D73 0.98929 -0.00239 0.00000 -0.01629 -0.01603 0.97326 D74 -2.95976 -0.00119 0.00000 -0.01824 -0.01809 -2.97785 D75 1.20816 -0.00122 0.00000 -0.01004 -0.01004 1.19813 D76 -0.79701 -0.00094 0.00000 -0.00715 -0.00718 -0.80419 D77 0.58651 0.00322 0.00000 -0.01133 -0.01114 0.57537 D78 -1.52876 0.00320 0.00000 -0.00312 -0.00309 -1.53184 D79 2.74925 0.00347 0.00000 -0.00024 -0.00023 2.74903 D80 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D81 2.97005 -0.00234 0.00000 -0.03195 -0.03221 2.93784 D82 -2.96998 0.00234 0.00000 0.03194 0.03221 -2.93777 D83 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D84 1.72174 -0.00043 0.00000 0.02567 0.02569 1.74743 D85 -2.53234 -0.00023 0.00000 0.02064 0.02074 -2.51160 D86 -0.46342 0.00052 0.00000 0.01951 0.01977 -0.44366 D87 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00029 D88 2.09929 0.00001 0.00000 -0.00919 -0.00924 2.09005 D89 -2.15583 0.00035 0.00000 -0.00889 -0.00904 -2.16487 D90 -2.09860 -0.00001 0.00000 0.00914 0.00919 -2.08941 D91 0.00039 0.00000 0.00000 -0.00003 -0.00003 0.00036 D92 2.02846 0.00035 0.00000 0.00027 0.00016 2.02862 D93 2.15649 -0.00036 0.00000 0.00885 0.00900 2.16549 D94 -2.02771 -0.00035 0.00000 -0.00032 -0.00022 -2.02793 D95 0.00036 0.00000 0.00000 -0.00003 -0.00003 0.00034 D96 -1.72197 0.00043 0.00000 -0.02567 -0.02569 -1.74766 D97 0.46315 -0.00052 0.00000 -0.01950 -0.01976 0.44340 D98 2.53207 0.00023 0.00000 -0.02063 -0.02073 2.51134 Item Value Threshold Converged? Maximum Force 0.015278 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121782 0.001800 NO RMS Displacement 0.031936 0.001200 NO Predicted change in Energy=-4.947711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689442 0.696004 -1.002932 2 8 0 -1.747076 1.153620 -0.210677 3 6 0 -2.384280 -0.000133 0.350304 4 6 0 -0.689394 -0.695749 -1.003119 5 1 0 -0.419020 1.383031 -1.784858 6 1 0 -2.237166 -0.000289 1.437217 7 1 0 -3.445481 -0.000139 0.066949 8 1 0 -0.418700 -1.382574 -1.785124 9 8 0 -1.746992 -1.153681 -0.211025 10 6 0 1.135268 1.360394 0.107710 11 1 0 0.999169 2.436184 0.006052 12 6 0 1.135393 -1.360412 0.107673 13 1 0 0.999416 -2.436216 0.005980 14 6 0 2.072522 0.702628 -0.677894 15 1 0 2.656741 1.246313 -1.416287 16 6 0 2.072583 -0.702529 -0.677897 17 1 0 2.656889 -1.246156 -1.416265 18 6 0 0.710092 0.776020 1.435842 19 1 0 1.412949 1.141889 2.202308 20 1 0 -0.275645 1.170186 1.724280 21 6 0 0.709946 -0.776126 1.435752 22 1 0 1.412457 -1.142225 2.202423 23 1 0 -0.275959 -1.170155 1.723812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398453 0.000000 3 C 2.277790 1.432437 0.000000 4 C 1.391753 2.273065 2.277778 0.000000 5 H 1.075427 2.072296 3.214702 2.237307 0.000000 6 H 2.972306 2.070567 1.096824 2.972290 3.949810 7 H 3.037271 2.071911 1.098380 3.037258 3.808126 8 H 2.237322 3.267376 3.214762 1.075423 2.765605 9 O 2.273073 2.307301 1.432445 1.398438 3.267319 10 C 2.237075 2.907238 3.781151 2.964971 2.449109 11 H 2.626345 3.038718 4.183525 3.698470 2.515502 12 C 2.965183 3.838012 3.781181 2.237294 3.677547 13 H 3.698777 4.525162 4.183594 2.626706 4.450361 14 C 2.781032 3.874405 4.627542 3.112781 2.809999 15 H 3.416232 4.566803 5.485104 3.890878 3.100780 16 C 3.112929 4.272398 4.627546 2.781067 3.432639 17 H 3.891113 5.158224 5.485136 3.416320 4.063213 18 C 2.812955 2.981825 3.369858 3.173830 3.466449 19 H 3.859071 3.975977 4.376423 4.251061 4.394514 20 H 2.798886 2.430934 2.775572 3.330406 3.518509 21 C 3.173741 3.531516 3.369658 2.812953 4.038422 22 H 4.251043 4.590927 4.376064 3.859096 5.062572 23 H 3.329962 3.362493 2.774976 2.798596 4.341657 6 7 8 9 10 6 H 0.000000 7 H 1.826927 0.000000 8 H 3.949811 3.808241 0.000000 9 O 2.070576 2.071906 2.072327 0.000000 10 C 3.871996 4.778700 3.677160 3.837914 0.000000 11 H 4.296336 5.068954 4.449897 4.525004 1.089120 12 C 3.871922 4.778746 2.449158 2.907310 2.720806 13 H 4.296236 5.069053 2.515803 3.038873 3.800402 14 C 4.851927 5.612222 3.432231 4.272299 1.388623 15 H 5.800588 6.402402 4.062687 5.158051 2.156493 16 C 4.851885 5.612235 2.809787 3.874360 2.398205 17 H 5.800545 6.402453 3.100631 4.566763 3.381114 18 C 3.047784 4.443544 4.038356 3.531739 1.512020 19 H 3.900420 5.428474 5.062357 4.591192 2.124192 20 H 2.302169 3.763545 4.342000 3.363127 2.154101 21 C 3.047523 4.443350 3.466361 2.981772 2.551335 22 H 3.899911 5.428092 4.394478 3.975800 3.275326 23 H 2.301533 3.762978 3.518256 2.430597 3.317683 11 12 13 14 15 11 H 0.000000 12 C 3.800398 0.000000 13 H 4.872401 1.089122 0.000000 14 C 2.150601 2.398220 3.386973 0.000000 15 H 2.487245 3.381119 4.281424 1.087257 0.000000 16 C 3.386965 1.388616 2.150592 1.405158 2.164359 17 H 4.281432 2.156476 2.487215 2.164356 2.492470 18 C 2.209980 2.551324 3.527985 2.515847 3.485005 19 H 2.582625 3.275064 4.218733 2.987231 3.827813 20 H 2.486002 3.317887 4.193385 3.391598 4.297422 21 C 3.527978 1.512015 2.209964 2.917332 4.001799 22 H 4.218989 2.124229 2.582515 3.483590 4.510922 23 H 4.193129 2.154071 2.486050 3.845890 4.929530 16 17 18 19 20 16 C 0.000000 17 H 1.087259 0.000000 18 C 2.917256 4.001716 0.000000 19 H 3.483184 4.510456 1.102424 0.000000 20 H 3.845996 4.929654 1.100109 1.755181 0.000000 21 C 2.515890 3.485041 1.552146 2.181881 2.200629 22 H 2.987531 3.828095 2.181886 2.284114 2.902681 23 H 3.391538 4.297378 2.200640 2.902915 2.340341 21 22 23 21 C 0.000000 22 H 1.102423 0.000000 23 H 1.100112 1.755164 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 -0.698293 0.695982 -0.993572 2 8 0 -1.744422 1.153636 -0.186207 3 6 0 -2.373509 -0.000093 0.383912 4 6 0 -0.698263 -0.695770 -0.993717 5 1 0 -0.439132 1.382982 -1.779326 6 1 0 -2.210784 -0.000217 1.468598 7 1 0 -3.438674 -0.000095 0.115843 8 1 0 -0.438849 -1.382623 -1.779511 9 8 0 -1.744370 -1.153666 -0.186486 10 6 0 1.142203 1.360384 0.090702 11 1 0 1.004670 2.436173 -0.009021 12 6 0 1.142297 -1.360422 0.090746 13 1 0 1.004859 -2.436228 -0.008949 14 6 0 2.068058 0.702583 -0.708276 15 1 0 2.641608 1.246239 -1.455007 16 6 0 2.068104 -0.702574 -0.708236 17 1 0 2.641727 -1.246231 -1.454912 18 6 0 0.736159 0.776055 1.424827 19 1 0 1.449967 1.141939 2.181098 20 1 0 -0.245325 1.170242 1.727395 21 6 0 0.735994 -0.776090 1.424786 22 1 0 1.449450 -1.142174 2.181290 23 1 0 -0.245673 -1.170098 1.727003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063827 1.0591511 0.9898490 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.2928172771 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000016 -0.006227 0.000006 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.486810281 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 0.000854115 0.009548819 0.009110800 2 8 -0.004083772 -0.005725823 -0.001398279 3 6 0.007245974 0.000001814 -0.007821890 4 6 0.000848244 -0.009557579 0.009105579 5 1 -0.001640588 -0.002787378 -0.004252354 6 1 -0.003925175 -0.000000282 0.000172727 7 1 -0.000422494 -0.000000255 0.003742703 8 1 -0.001647119 0.002787423 -0.004251898 9 8 -0.004084888 0.005726068 -0.001397779 10 6 -0.008662045 -0.000597938 -0.003685116 11 1 0.002389205 0.000227120 0.000484464 12 6 -0.008656128 0.000601260 -0.003679665 13 1 0.002383377 -0.000225119 0.000479765 14 6 0.008242816 -0.006048850 0.001214957 15 1 -0.000582039 0.000238887 -0.001151112 16 6 0.008243360 0.006051620 0.001218225 17 1 -0.000582758 -0.000238844 -0.001151528 18 6 0.000240998 0.002908467 0.004829567 19 1 -0.001504974 -0.000587413 -0.001403633 20 1 0.003302469 0.000533605 -0.001795153 21 6 0.000237148 -0.002908408 0.004827311 22 1 -0.001501877 0.000588390 -0.001404514 23 1 0.003306151 -0.000535586 -0.001793177 ------------------------------------------------------------------- Cartesian Forces: Max 0.009557579 RMS 0.004100338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005731588 RMS 0.001406335 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 --- -0.04195 0.00045 0.00046 0.00201 0.00366 Eigenvalues --- 0.00721 0.01364 0.01369 0.01494 0.01577 Eigenvalues --- 0.01826 0.01976 0.02287 0.02353 0.02507 Eigenvalues --- 0.02903 0.03106 0.03312 0.03313 0.03722 Eigenvalues --- 0.04166 0.04292 0.04731 0.05023 0.05281 Eigenvalues --- 0.05301 0.05456 0.05631 0.06208 0.06470 Eigenvalues --- 0.08250 0.08373 0.08860 0.09415 0.11193 Eigenvalues --- 0.11788 0.12179 0.12726 0.15494 0.16243 Eigenvalues --- 0.16907 0.18876 0.23095 0.23899 0.25523 Eigenvalues --- 0.26068 0.27549 0.28267 0.29841 0.30402 Eigenvalues --- 0.31011 0.32084 0.33296 0.33988 0.35183 Eigenvalues --- 0.35203 0.36062 0.36167 0.38822 0.38944 Eigenvalues --- 0.40704 0.40979 0.43292 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.55527 -0.55523 0.18293 -0.18291 -0.14313 D35 R2 D9 D10 D54 1 0.14311 0.13491 0.11489 -0.11488 0.11022 RFO step: Lambda0=7.729101931D-04 Lambda=-3.68189201D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02756603 RMS(Int)= 0.00035548 Iteration 2 RMS(Cart)= 0.00035009 RMS(Int)= 0.00016706 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64269 -0.00218 0.00000 -0.01133 -0.01133 2.63136 R2 2.63003 0.00241 0.00000 -0.00839 -0.00796 2.62207 R3 2.03226 0.00090 0.00000 0.00289 0.00289 2.03515 R4 4.22746 0.00083 0.00000 0.12867 0.12880 4.35626 R5 2.70691 -0.00400 0.00000 -0.01485 -0.01497 2.69195 R6 2.07270 -0.00057 0.00000 0.00215 0.00200 2.07470 R7 2.07564 -0.00056 0.00000 0.00029 0.00029 2.07593 R8 2.70693 -0.00400 0.00000 -0.01485 -0.01497 2.69196 R9 2.03226 0.00090 0.00000 0.00289 0.00289 2.03514 R10 2.64267 -0.00218 0.00000 -0.01132 -0.01132 2.63134 R11 4.22787 0.00083 0.00000 0.12857 0.12871 4.35658 R12 4.35047 0.00152 0.00000 0.07196 0.07196 4.42243 R13 4.34927 0.00152 0.00000 0.07229 0.07229 4.42156 R14 2.05814 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R15 2.62412 0.00573 0.00000 -0.00486 -0.00498 2.61913 R16 2.85730 0.00123 0.00000 0.00506 0.00511 2.86241 R17 2.05814 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R18 2.62410 0.00573 0.00000 -0.00485 -0.00498 2.61913 R19 2.85729 0.00123 0.00000 0.00506 0.00511 2.86240 R20 2.05462 0.00059 0.00000 0.00192 0.00192 2.05654 R21 2.65536 -0.00455 0.00000 0.00393 0.00366 2.65902 R22 2.05462 0.00059 0.00000 0.00192 0.00192 2.05654 R23 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07654 R24 2.07890 -0.00228 0.00000 -0.00847 -0.00847 2.07043 R25 2.93313 0.00135 0.00000 0.01217 0.01210 2.94523 R26 2.08328 -0.00213 0.00000 -0.00674 -0.00674 2.07654 R27 2.07891 -0.00228 0.00000 -0.00848 -0.00848 2.07043 A1 1.90428 -0.00096 0.00000 -0.00059 -0.00083 1.90345 A2 1.97473 0.00161 0.00000 0.02146 0.02098 1.99570 A3 1.81155 0.00233 0.00000 0.03127 0.03119 1.84274 A4 2.26365 -0.00235 0.00000 -0.03646 -0.03628 2.22737 A5 1.87238 -0.00033 0.00000 -0.00646 -0.00644 1.86593 A6 1.53693 0.00144 0.00000 0.00815 0.00765 1.54459 A7 1.86996 0.00008 0.00000 -0.00305 -0.00321 1.86675 A8 1.90555 -0.00011 0.00000 0.01094 0.01099 1.91654 A9 1.90578 0.00047 0.00000 0.01015 0.01007 1.91585 A10 1.87261 0.00166 0.00000 0.00323 0.00289 1.87550 A11 1.96626 -0.00220 0.00000 -0.04329 -0.04325 1.92300 A12 1.90555 -0.00010 0.00000 0.01093 0.01098 1.91653 A13 1.90576 0.00047 0.00000 0.01016 0.01008 1.91585 A14 2.26368 -0.00235 0.00000 -0.03646 -0.03628 2.22740 A15 1.90430 -0.00095 0.00000 -0.00059 -0.00083 1.90347 A16 1.87239 -0.00033 0.00000 -0.00650 -0.00649 1.86591 A17 1.97480 0.00160 0.00000 0.02142 0.02094 1.99574 A18 1.53678 0.00145 0.00000 0.00824 0.00775 1.54453 A19 1.81144 0.00233 0.00000 0.03131 0.03123 1.84267 A20 1.81087 -0.00015 0.00000 -0.00292 -0.00290 1.80797 A21 1.81086 -0.00015 0.00000 -0.00291 -0.00290 1.80796 A22 1.06656 -0.00018 0.00000 -0.00748 -0.00757 1.05899 A23 1.86996 0.00008 0.00000 -0.00305 -0.00321 1.86674 A24 1.71640 0.00018 0.00000 0.01642 0.01665 1.73305 A25 1.70014 0.00291 0.00000 0.02270 0.02257 1.72271 A26 1.66287 -0.00129 0.00000 -0.02565 -0.02561 1.63726 A27 2.09373 -0.00068 0.00000 -0.01160 -0.01203 2.08170 A28 2.01374 0.00020 0.00000 0.00486 0.00496 2.01871 A29 2.09863 -0.00031 0.00000 0.00088 0.00111 2.09974 A30 1.71657 0.00018 0.00000 0.01634 0.01657 1.73314 A31 1.70000 0.00291 0.00000 0.02274 0.02261 1.72262 A32 1.66272 -0.00129 0.00000 -0.02561 -0.02557 1.63715 A33 2.09372 -0.00068 0.00000 -0.01159 -0.01202 2.08170 A34 2.01372 0.00020 0.00000 0.00487 0.00498 2.01870 A35 2.09871 -0.00031 0.00000 0.00085 0.00109 2.09979 A36 2.10601 -0.00008 0.00000 -0.00660 -0.00683 2.09918 A37 2.06430 -0.00014 0.00000 0.00355 0.00342 2.06772 A38 2.09443 0.00001 0.00000 -0.00361 -0.00389 2.09053 A39 2.06433 -0.00014 0.00000 0.00354 0.00341 2.06774 A40 2.10599 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A41 2.09442 0.00001 0.00000 -0.00361 -0.00389 2.09053 A42 1.87880 0.00009 0.00000 -0.00022 -0.00026 1.87854 A43 1.92175 0.00000 0.00000 -0.00748 -0.00723 1.91452 A44 1.96759 -0.00039 0.00000 -0.00008 -0.00026 1.96733 A45 1.84427 -0.00013 0.00000 -0.00029 -0.00035 1.84391 A46 1.90920 0.00015 0.00000 -0.00235 -0.00218 1.90702 A47 1.93717 0.00029 0.00000 0.01010 0.00996 1.94713 A48 2.15147 0.00000 0.00000 0.00549 0.00530 2.15677 A49 1.96758 -0.00039 0.00000 -0.00007 -0.00026 1.96732 A50 1.87885 0.00009 0.00000 -0.00024 -0.00028 1.87858 A51 1.92171 0.00000 0.00000 -0.00747 -0.00722 1.91449 A52 1.90920 0.00015 0.00000 -0.00235 -0.00219 1.90702 A53 1.93718 0.00030 0.00000 0.01010 0.00996 1.94714 A54 1.84424 -0.00013 0.00000 -0.00028 -0.00034 1.84390 A55 2.15197 0.00000 0.00000 0.00535 0.00516 2.15713 D1 0.04903 0.00057 0.00000 0.02702 0.02703 0.07606 D2 2.70248 -0.00288 0.00000 -0.00962 -0.01013 2.69235 D3 -1.94283 0.00021 0.00000 0.01932 0.01925 -1.92358 D4 2.54693 -0.00262 0.00000 -0.02014 -0.02000 2.52694 D5 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -1.95186 -0.00209 0.00000 -0.03280 -0.03262 -1.98448 D7 0.00030 0.00000 0.00000 -0.00013 -0.00013 0.00017 D8 -2.54661 0.00262 0.00000 0.01999 0.01985 -2.52677 D9 1.78469 0.00053 0.00000 -0.01280 -0.01276 1.77193 D10 -1.78427 -0.00053 0.00000 0.01263 0.01259 -1.77168 D11 1.95200 0.00209 0.00000 0.03274 0.03256 1.98457 D12 0.00012 0.00000 0.00000 -0.00004 -0.00004 0.00008 D13 -1.14207 -0.00111 0.00000 -0.00313 -0.00302 -1.14510 D14 3.01397 -0.00119 0.00000 -0.00084 -0.00092 3.01304 D15 0.89389 -0.00115 0.00000 -0.00064 -0.00063 0.89326 D16 3.12654 -0.00097 0.00000 -0.01418 -0.01385 3.11269 D17 0.99939 -0.00105 0.00000 -0.01189 -0.01175 0.98764 D18 -1.12069 -0.00101 0.00000 -0.01169 -0.01145 -1.13214 D19 0.83656 0.00107 0.00000 0.02323 0.02347 0.86003 D20 -1.29059 0.00100 0.00000 0.02552 0.02557 -1.26502 D21 2.87252 0.00103 0.00000 0.02572 0.02587 2.89839 D22 1.98482 -0.00028 0.00000 -0.02261 -0.02263 1.96219 D23 -2.14165 -0.00278 0.00000 -0.06268 -0.06275 -2.20439 D24 -0.07822 -0.00103 0.00000 -0.04331 -0.04348 -0.12171 D25 -0.47028 -0.00105 0.00000 -0.01248 -0.01253 -0.48281 D26 -1.57189 -0.00082 0.00000 -0.00382 -0.00379 -1.57568 D27 -2.59074 -0.00012 0.00000 -0.00433 -0.00437 -2.59511 D28 2.59084 0.00012 0.00000 0.00432 0.00436 2.59521 D29 1.57201 0.00082 0.00000 0.00381 0.00378 1.57579 D30 0.47041 0.00106 0.00000 0.01247 0.01251 0.48292 D31 0.07824 0.00103 0.00000 0.04330 0.04347 0.12171 D32 -1.98481 0.00028 0.00000 0.02259 0.02261 -1.96220 D33 2.14167 0.00278 0.00000 0.06267 0.06273 2.20440 D34 -0.04906 -0.00057 0.00000 -0.02698 -0.02700 -0.07606 D35 -2.70273 0.00288 0.00000 0.00973 0.01024 -2.69249 D36 1.94278 -0.00022 0.00000 -0.01932 -0.01925 1.92353 D37 -3.12673 0.00097 0.00000 0.01424 0.01391 -3.11283 D38 -0.99959 0.00105 0.00000 0.01195 0.01181 -0.98778 D39 1.12051 0.00101 0.00000 0.01174 0.01150 1.13202 D40 -0.83677 -0.00107 0.00000 -0.02315 -0.02339 -0.86016 D41 1.29038 -0.00099 0.00000 -0.02544 -0.02549 1.26489 D42 -2.87271 -0.00103 0.00000 -0.02564 -0.02579 -2.89850 D43 1.14189 0.00111 0.00000 0.00320 0.00309 1.14498 D44 -3.01415 0.00119 0.00000 0.00091 0.00099 -3.01316 D45 -0.89405 0.00115 0.00000 0.00070 0.00069 -0.89336 D46 -1.23184 -0.00047 0.00000 -0.02925 -0.02925 -1.26109 D47 0.48396 -0.00060 0.00000 -0.03234 -0.03233 0.45163 D48 1.23195 0.00047 0.00000 0.02923 0.02924 1.26118 D49 -0.48387 0.00060 0.00000 0.03233 0.03231 -0.45156 D50 1.78803 0.00026 0.00000 -0.02868 -0.02867 1.75937 D51 -1.14835 0.00144 0.00000 0.00834 0.00846 -1.13989 D52 -0.02911 -0.00160 0.00000 -0.05918 -0.05900 -0.08811 D53 -2.96549 -0.00042 0.00000 -0.02216 -0.02187 -2.98736 D54 -2.74016 0.00046 0.00000 -0.04479 -0.04477 -2.78493 D55 0.60664 0.00164 0.00000 -0.00777 -0.00765 0.59900 D56 -2.97583 0.00110 0.00000 0.01658 0.01643 -2.95940 D57 -0.97349 0.00100 0.00000 0.01223 0.01215 -0.96134 D58 1.20019 0.00110 0.00000 0.01971 0.01949 1.21968 D59 -1.19850 0.00070 0.00000 0.02305 0.02311 -1.17539 D60 0.80384 0.00059 0.00000 0.01870 0.01882 0.82266 D61 2.97752 0.00069 0.00000 0.02618 0.02616 3.00368 D62 1.53135 -0.00147 0.00000 0.00544 0.00539 1.53673 D63 -2.74950 -0.00157 0.00000 0.00109 0.00111 -2.74839 D64 -0.57582 -0.00147 0.00000 0.00856 0.00844 -0.56737 D65 1.14822 -0.00144 0.00000 -0.00830 -0.00841 1.13981 D66 -1.78819 -0.00025 0.00000 0.02873 0.02872 -1.75948 D67 2.96548 0.00041 0.00000 0.02214 0.02185 2.98734 D68 0.02907 0.00160 0.00000 0.05917 0.05899 0.08805 D69 -0.60652 -0.00164 0.00000 0.00774 0.00762 -0.59891 D70 2.74025 -0.00046 0.00000 0.04476 0.04475 2.78499 D71 -1.20040 -0.00110 0.00000 -0.01967 -0.01945 -1.21985 D72 2.97558 -0.00110 0.00000 -0.01652 -0.01638 2.95920 D73 0.97326 -0.00100 0.00000 -0.01218 -0.01210 0.96116 D74 -2.97785 -0.00069 0.00000 -0.02607 -0.02605 -3.00391 D75 1.19813 -0.00069 0.00000 -0.02292 -0.02298 1.17514 D76 -0.80419 -0.00059 0.00000 -0.01858 -0.01871 -0.82290 D77 0.57537 0.00148 0.00000 -0.00845 -0.00833 0.56704 D78 -1.53184 0.00147 0.00000 -0.00530 -0.00525 -1.53710 D79 2.74903 0.00157 0.00000 -0.00096 -0.00098 2.74805 D80 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D81 2.93784 -0.00119 0.00000 -0.03715 -0.03731 2.90053 D82 -2.93777 0.00119 0.00000 0.03713 0.03729 -2.90048 D83 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D84 1.74743 0.00017 0.00000 0.02809 0.02813 1.77556 D85 -2.51160 0.00021 0.00000 0.02401 0.02412 -2.48748 D86 -0.44366 0.00046 0.00000 0.02636 0.02659 -0.41707 D87 0.00029 0.00000 0.00000 -0.00007 -0.00007 0.00021 D88 2.09005 -0.00003 0.00000 -0.00203 -0.00208 2.08797 D89 -2.16487 0.00007 0.00000 0.00209 0.00200 -2.16287 D90 -2.08941 0.00003 0.00000 0.00186 0.00190 -2.08750 D91 0.00036 0.00000 0.00000 -0.00010 -0.00010 0.00026 D92 2.02862 0.00010 0.00000 0.00402 0.00397 2.03260 D93 2.16549 -0.00007 0.00000 -0.00225 -0.00216 2.16334 D94 -2.02793 -0.00010 0.00000 -0.00420 -0.00416 -2.03209 D95 0.00034 0.00000 0.00000 -0.00009 -0.00009 0.00025 D96 -1.74766 -0.00017 0.00000 -0.02806 -0.02809 -1.77575 D97 0.44340 -0.00046 0.00000 -0.02631 -0.02654 0.41686 D98 2.51134 -0.00021 0.00000 -0.02396 -0.02407 2.48727 Item Value Threshold Converged? Maximum Force 0.005732 0.000450 NO RMS Force 0.001406 0.000300 NO Maximum Displacement 0.118060 0.001800 NO RMS Displacement 0.027524 0.001200 NO Predicted change in Energy=-1.617071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731427 0.693863 -1.002398 2 8 0 -1.798105 1.148461 -0.231376 3 6 0 -2.415269 -0.000111 0.342333 4 6 0 -0.731402 -0.693675 -1.002563 5 1 0 -0.454919 1.351345 -1.809299 6 1 0 -2.263081 -0.000247 1.429617 7 1 0 -3.488945 -0.000112 0.109962 8 1 0 -0.454743 -1.350983 -1.809552 9 8 0 -1.798050 -1.148519 -0.231661 10 6 0 1.170224 1.364289 0.114901 11 1 0 1.061644 2.443281 0.015226 12 6 0 1.170332 -1.364290 0.114828 13 1 0 1.061835 -2.443284 0.015081 14 6 0 2.111744 0.703609 -0.658402 15 1 0 2.677381 1.244137 -1.414854 16 6 0 2.111798 -0.703486 -0.658428 17 1 0 2.677507 -1.243943 -1.414878 18 6 0 0.721111 0.779218 1.437916 19 1 0 1.410309 1.141661 2.213239 20 1 0 -0.262220 1.181919 1.704918 21 6 0 0.721012 -0.779332 1.437819 22 1 0 1.409964 -1.141962 2.213274 23 1 0 -0.262431 -1.181955 1.704524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392457 0.000000 3 C 2.263896 1.424517 0.000000 4 C 1.387538 2.264078 2.263886 0.000000 5 H 1.076954 2.082103 3.209194 2.215711 0.000000 6 H 2.956763 2.072348 1.097883 2.956751 3.948016 7 H 3.053334 2.072358 1.098534 3.053323 3.836054 8 H 2.215727 3.246919 3.209225 1.076952 2.702328 9 O 2.264087 2.296979 1.424524 1.392447 3.246885 10 C 2.305233 2.996242 3.843055 3.016641 2.518690 11 H 2.703909 3.148894 4.262169 3.753852 2.611738 12 C 3.016765 3.904534 3.843081 2.305402 3.703833 13 H 3.754030 4.597894 4.262210 2.704151 4.475279 14 C 2.863922 3.958177 4.689407 3.186586 2.886500 15 H 3.477484 4.630308 5.529100 3.942703 3.158858 16 C 3.186663 4.347346 4.689412 2.863968 3.483514 17 H 3.942849 5.211082 5.529129 3.477565 4.086952 18 C 2.841177 3.044556 3.412409 3.199242 3.500684 19 H 3.889457 4.033622 4.408966 4.277472 4.438903 20 H 2.790683 2.471699 2.808817 3.326926 3.523572 21 C 3.199147 3.584487 3.412262 2.841181 4.057879 22 H 4.277423 4.638324 4.408701 3.889475 5.086793 23 H 3.326571 3.396593 2.808386 2.790461 4.336084 6 7 8 9 10 6 H 0.000000 7 H 1.801175 0.000000 8 H 3.948011 3.836113 0.000000 9 O 2.072348 2.072359 2.082115 0.000000 10 C 3.921482 4.854839 3.703611 3.904479 0.000000 11 H 4.361780 5.165946 4.475007 4.597807 1.089013 12 C 3.921429 4.854880 2.518786 2.996314 2.728579 13 H 4.361697 5.166013 2.611976 3.149006 3.810423 14 C 4.898401 5.696781 3.483296 4.347294 1.385986 15 H 5.835039 6.472774 4.086642 5.210972 2.150840 16 C 4.898371 5.696795 2.886429 3.958168 2.400060 17 H 5.835009 6.472818 3.158831 4.630304 3.378609 18 C 3.084321 4.482788 4.057887 3.584666 1.514721 19 H 3.925788 5.452532 5.086703 4.638537 2.123730 20 H 2.340247 3.788514 4.336376 3.397065 2.147861 21 C 3.084129 4.482647 3.500658 3.044526 2.558714 22 H 3.925416 5.452252 4.438914 4.033498 3.277490 23 H 2.339788 3.788110 3.523392 2.471449 3.326073 11 12 13 14 15 11 H 0.000000 12 C 3.810424 0.000000 13 H 4.886565 1.089013 0.000000 14 C 2.140782 2.400072 3.385088 0.000000 15 H 2.468539 3.378612 4.272211 1.088272 0.000000 16 C 3.385081 1.385981 2.140779 1.407094 2.164556 17 H 4.272216 2.150828 2.468522 2.164555 2.488080 18 C 2.215653 2.558709 3.539078 2.516770 3.490193 19 H 2.578187 3.277302 4.219616 2.988348 3.844351 20 H 2.489721 3.326224 4.213165 3.383750 4.286969 21 C 3.539073 1.514718 2.215644 2.920170 4.007438 22 H 4.219800 2.123754 2.578117 3.484989 4.523619 23 H 4.212985 2.147834 2.489749 3.843889 4.925337 16 17 18 19 20 16 C 0.000000 17 H 1.088273 0.000000 18 C 2.920117 4.007381 0.000000 19 H 3.484698 4.523287 1.098856 0.000000 20 H 3.843971 4.925436 1.095626 1.748532 0.000000 21 C 2.516801 3.490217 1.558551 2.183259 2.210111 22 H 2.988562 3.844549 2.183261 2.283622 2.907756 23 H 3.383702 4.286928 2.210121 2.907927 2.363874 21 22 23 21 C 0.000000 22 H 1.098856 0.000000 23 H 1.095626 1.748522 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 -0.747600 0.693822 -0.982563 2 8 0 -1.792891 1.148483 -0.182822 3 6 0 -2.394232 -0.000045 0.407536 4 6 0 -0.747605 -0.693716 -0.982651 5 1 0 -0.493144 1.351254 -1.796729 6 1 0 -2.212509 -0.000124 1.490275 7 1 0 -3.473835 -0.000038 0.204472 8 1 0 -0.493023 -1.351074 -1.796834 9 8 0 -1.792884 -1.148496 -0.182980 10 6 0 1.183766 1.364274 0.082528 11 1 0 1.072532 2.443263 -0.014216 12 6 0 1.183824 -1.364304 0.082606 13 1 0 1.072634 -2.443302 -0.014090 14 6 0 2.103880 0.703533 -0.716076 15 1 0 2.648730 1.244009 -1.487672 16 6 0 2.103908 -0.703561 -0.716024 17 1 0 2.648810 -1.244072 -1.487560 18 6 0 0.770816 0.779286 1.417310 19 1 0 1.480867 1.141758 2.173567 20 1 0 -0.204876 1.182020 1.710952 21 6 0 0.770688 -0.779265 1.417303 22 1 0 1.480483 -1.141864 2.173740 23 1 0 -0.205139 -1.181854 1.710697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098989 1.0247608 0.9592417 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1117030443 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000014 -0.005244 0.000003 Ang= 0.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488531477 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566346 0.001416549 0.001089729 2 8 -0.001337828 -0.000033257 -0.000342495 3 6 -0.000134358 -0.000000055 -0.000628781 4 6 0.000565520 -0.001419957 0.001089303 5 1 -0.000299861 -0.000350053 -0.000555748 6 1 -0.000230664 0.000000462 0.000339307 7 1 -0.000052881 -0.000000036 0.000225442 8 1 -0.000301674 0.000349898 -0.000555559 9 8 -0.001338318 0.000034459 -0.000342927 10 6 -0.001026899 0.000018906 -0.000508980 11 1 0.000303669 0.000082893 0.000327736 12 6 -0.001025134 -0.000016304 -0.000508196 13 1 0.000301708 -0.000082420 0.000325742 14 6 0.001313488 -0.000260418 -0.000003840 15 1 -0.000000142 -0.000007487 -0.000054864 16 6 0.001314029 0.000260523 -0.000002338 17 1 -0.000000557 0.000007585 -0.000055290 18 6 0.000466738 -0.000043510 0.000444280 19 1 -0.000004298 -0.000014043 0.000041850 20 1 0.000228125 0.000225613 -0.000405657 21 6 0.000466737 0.000042966 0.000443953 22 1 -0.000003367 0.000014271 0.000041138 23 1 0.000229621 -0.000226583 -0.000403804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419957 RMS 0.000545527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001002224 RMS 0.000246275 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 --- -0.04096 0.00045 0.00047 0.00201 0.00366 Eigenvalues --- 0.00721 0.01369 0.01420 0.01493 0.01527 Eigenvalues --- 0.01783 0.01976 0.02286 0.02347 0.02506 Eigenvalues --- 0.02896 0.03105 0.03307 0.03311 0.03721 Eigenvalues --- 0.04124 0.04289 0.04728 0.05032 0.05278 Eigenvalues --- 0.05292 0.05452 0.05471 0.06210 0.06468 Eigenvalues --- 0.08241 0.08325 0.08863 0.09341 0.11174 Eigenvalues --- 0.11770 0.12151 0.12714 0.15486 0.16233 Eigenvalues --- 0.16898 0.18866 0.23049 0.23892 0.25509 Eigenvalues --- 0.26036 0.27547 0.28247 0.29817 0.30402 Eigenvalues --- 0.30992 0.32072 0.33297 0.33981 0.35183 Eigenvalues --- 0.35203 0.36062 0.36165 0.38822 0.38943 Eigenvalues --- 0.40696 0.40962 0.43207 Eigenvectors required to have negative eigenvalues: R4 R11 D4 D8 D2 1 -0.55738 -0.55735 -0.18049 0.18049 -0.14552 D35 R2 D10 D9 D55 1 0.14551 0.13285 -0.11245 0.11243 0.10539 RFO step: Lambda0=3.850940851D-06 Lambda=-2.17532943D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905326 RMS(Int)= 0.00010197 Iteration 2 RMS(Cart)= 0.00009359 RMS(Int)= 0.00005896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63136 0.00053 0.00000 0.00101 0.00109 2.63245 R2 2.62207 0.00092 0.00000 0.00188 0.00197 2.62403 R3 2.03515 0.00013 0.00000 0.00055 0.00055 2.03569 R4 4.35626 0.00061 0.00000 0.02451 0.02454 4.38080 R5 2.69195 -0.00012 0.00000 0.00091 0.00089 2.69283 R6 2.07470 0.00026 0.00000 0.00192 0.00198 2.07668 R7 2.07593 0.00000 0.00000 -0.00102 -0.00102 2.07491 R8 2.69196 -0.00012 0.00000 0.00089 0.00086 2.69282 R9 2.03514 0.00013 0.00000 0.00056 0.00056 2.03571 R10 2.63134 0.00053 0.00000 0.00108 0.00116 2.63250 R11 4.35658 0.00061 0.00000 0.02379 0.02381 4.38039 R12 4.42243 0.00050 0.00000 -0.01323 -0.01323 4.40919 R13 4.42156 0.00050 0.00000 -0.01242 -0.01243 4.40913 R14 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R15 2.61913 0.00100 0.00000 0.00029 0.00029 2.61943 R16 2.86241 0.00008 0.00000 0.00066 0.00061 2.86302 R17 2.05794 0.00002 0.00000 0.00010 0.00010 2.05804 R18 2.61913 0.00100 0.00000 0.00032 0.00033 2.61945 R19 2.86240 0.00008 0.00000 0.00069 0.00064 2.86304 R20 2.05654 0.00003 0.00000 0.00010 0.00010 2.05664 R21 2.65902 -0.00010 0.00000 0.00200 0.00201 2.66103 R22 2.05654 0.00003 0.00000 0.00010 0.00010 2.05664 R23 2.07654 0.00002 0.00000 0.00013 0.00013 2.07667 R24 2.07043 0.00015 0.00000 -0.00018 -0.00025 2.07018 R25 2.94523 -0.00005 0.00000 0.00037 0.00030 2.94553 R26 2.07654 0.00002 0.00000 0.00013 0.00013 2.07667 R27 2.07043 0.00015 0.00000 -0.00019 -0.00026 2.07018 A1 1.90345 -0.00017 0.00000 -0.00080 -0.00093 1.90252 A2 1.99570 0.00010 0.00000 -0.00097 -0.00102 1.99469 A3 1.84274 0.00053 0.00000 0.01950 0.01956 1.86230 A4 2.22737 -0.00023 0.00000 -0.00751 -0.00750 2.21987 A5 1.86593 -0.00011 0.00000 -0.00156 -0.00157 1.86436 A6 1.54459 0.00017 0.00000 -0.00035 -0.00039 1.54419 A7 1.86675 -0.00004 0.00000 -0.00141 -0.00170 1.86505 A8 1.91654 -0.00023 0.00000 0.00271 0.00286 1.91940 A9 1.91585 -0.00005 0.00000 -0.00025 -0.00021 1.91564 A10 1.87550 0.00038 0.00000 -0.00191 -0.00221 1.87329 A11 1.92300 0.00017 0.00000 -0.00300 -0.00309 1.91991 A12 1.91653 -0.00023 0.00000 0.00274 0.00288 1.91941 A13 1.91585 -0.00005 0.00000 -0.00023 -0.00019 1.91566 A14 2.22740 -0.00023 0.00000 -0.00762 -0.00761 2.21979 A15 1.90347 -0.00017 0.00000 -0.00087 -0.00100 1.90247 A16 1.86591 -0.00011 0.00000 -0.00143 -0.00143 1.86447 A17 1.99574 0.00010 0.00000 -0.00105 -0.00110 1.99464 A18 1.54453 0.00017 0.00000 -0.00013 -0.00017 1.54436 A19 1.84267 0.00053 0.00000 0.01957 0.01963 1.86230 A20 1.80797 0.00014 0.00000 0.01800 0.01793 1.82590 A21 1.80796 0.00014 0.00000 0.01803 0.01795 1.82592 A22 1.05899 -0.00017 0.00000 0.00626 0.00625 1.06524 A23 1.86674 -0.00004 0.00000 -0.00139 -0.00168 1.86506 A24 1.73305 0.00002 0.00000 0.00626 0.00625 1.73930 A25 1.72271 0.00057 0.00000 0.00413 0.00416 1.72687 A26 1.63726 -0.00024 0.00000 -0.00358 -0.00361 1.63364 A27 2.08170 -0.00005 0.00000 -0.00069 -0.00072 2.08097 A28 2.01871 0.00000 0.00000 -0.00181 -0.00179 2.01691 A29 2.09974 -0.00011 0.00000 -0.00048 -0.00049 2.09925 A30 1.73314 0.00001 0.00000 0.00620 0.00619 1.73933 A31 1.72262 0.00057 0.00000 0.00430 0.00433 1.72695 A32 1.63715 -0.00024 0.00000 -0.00338 -0.00342 1.63373 A33 2.08170 -0.00005 0.00000 -0.00071 -0.00074 2.08096 A34 2.01870 0.00000 0.00000 -0.00182 -0.00181 2.01689 A35 2.09979 -0.00011 0.00000 -0.00058 -0.00059 2.09921 A36 2.09918 0.00007 0.00000 0.00005 0.00006 2.09924 A37 2.06772 -0.00011 0.00000 0.00028 0.00027 2.06799 A38 2.09053 0.00001 0.00000 -0.00062 -0.00062 2.08991 A39 2.06774 -0.00011 0.00000 0.00023 0.00022 2.06796 A40 2.09917 0.00007 0.00000 0.00008 0.00009 2.09925 A41 2.09053 0.00001 0.00000 -0.00062 -0.00061 2.08992 A42 1.87854 -0.00003 0.00000 0.00155 0.00157 1.88011 A43 1.91452 0.00000 0.00000 -0.00488 -0.00491 1.90961 A44 1.96733 0.00007 0.00000 0.00048 0.00050 1.96782 A45 1.84391 0.00003 0.00000 0.00013 0.00016 1.84407 A46 1.90702 -0.00001 0.00000 -0.00009 -0.00011 1.90690 A47 1.94713 -0.00006 0.00000 0.00278 0.00278 1.94991 A48 2.15677 0.00020 0.00000 -0.00324 -0.00327 2.15350 A49 1.96732 0.00007 0.00000 0.00049 0.00051 1.96783 A50 1.87858 -0.00003 0.00000 0.00149 0.00152 1.88009 A51 1.91449 0.00000 0.00000 -0.00485 -0.00489 1.90960 A52 1.90702 -0.00001 0.00000 -0.00009 -0.00011 1.90691 A53 1.94714 -0.00006 0.00000 0.00277 0.00277 1.94991 A54 1.84390 0.00003 0.00000 0.00017 0.00019 1.84408 A55 2.15713 0.00020 0.00000 -0.00359 -0.00362 2.15351 D1 0.07606 0.00013 0.00000 0.02724 0.02725 0.10331 D2 2.69235 -0.00041 0.00000 0.01085 0.01081 2.70316 D3 -1.92358 0.00007 0.00000 0.01953 0.01947 -1.90411 D4 2.52694 -0.00050 0.00000 -0.01662 -0.01663 2.51031 D5 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D6 -1.98448 -0.00048 0.00000 -0.02157 -0.02159 -2.00607 D7 0.00017 0.00000 0.00000 -0.00043 -0.00043 -0.00026 D8 -2.52677 0.00050 0.00000 0.01625 0.01626 -2.51051 D9 1.77193 0.00002 0.00000 -0.00537 -0.00538 1.76655 D10 -1.77168 -0.00002 0.00000 0.00488 0.00489 -1.76679 D11 1.98457 0.00048 0.00000 0.02155 0.02158 2.00614 D12 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D13 -1.14510 0.00002 0.00000 0.00822 0.00821 -1.13688 D14 3.01304 -0.00010 0.00000 0.00600 0.00597 3.01901 D15 0.89326 -0.00004 0.00000 0.00658 0.00656 0.89982 D16 3.11269 0.00001 0.00000 0.00059 0.00062 3.11331 D17 0.98764 -0.00011 0.00000 -0.00162 -0.00163 0.98602 D18 -1.13214 -0.00004 0.00000 -0.00105 -0.00104 -1.13317 D19 0.86003 0.00022 0.00000 0.00907 0.00909 0.86911 D20 -1.26502 0.00010 0.00000 0.00685 0.00684 -1.25817 D21 2.89839 0.00017 0.00000 0.00742 0.00743 2.90582 D22 1.96219 -0.00042 0.00000 -0.03995 -0.03989 1.92230 D23 -2.20439 -0.00038 0.00000 -0.04210 -0.04203 -2.24643 D24 -0.12171 -0.00025 0.00000 -0.04365 -0.04367 -0.16538 D25 -0.48281 -0.00017 0.00000 0.00537 0.00558 -0.47723 D26 -1.57568 -0.00003 0.00000 -0.00643 -0.00646 -1.58213 D27 -2.59511 -0.00007 0.00000 0.00586 0.00598 -2.58913 D28 2.59521 0.00007 0.00000 -0.00594 -0.00606 2.58915 D29 1.57579 0.00003 0.00000 0.00631 0.00634 1.58212 D30 0.48292 0.00017 0.00000 -0.00549 -0.00570 0.47722 D31 0.12171 0.00025 0.00000 0.04368 0.04370 0.16541 D32 -1.96220 0.00042 0.00000 0.04000 0.03994 -1.92226 D33 2.20440 0.00038 0.00000 0.04212 0.04205 2.24645 D34 -0.07606 -0.00013 0.00000 -0.02732 -0.02733 -0.10340 D35 -2.69249 0.00041 0.00000 -0.01051 -0.01047 -2.70296 D36 1.92353 -0.00007 0.00000 -0.01945 -0.01940 1.90413 D37 -3.11283 -0.00001 0.00000 -0.00052 -0.00054 -3.11337 D38 -0.98778 0.00011 0.00000 0.00171 0.00172 -0.98606 D39 1.13202 0.00004 0.00000 0.00111 0.00110 1.13311 D40 -0.86016 -0.00022 0.00000 -0.00900 -0.00902 -0.86918 D41 1.26489 -0.00010 0.00000 -0.00676 -0.00676 1.25813 D42 -2.89850 -0.00017 0.00000 -0.00737 -0.00738 -2.90588 D43 1.14498 -0.00002 0.00000 -0.00816 -0.00815 1.13683 D44 -3.01316 0.00010 0.00000 -0.00593 -0.00589 -3.01905 D45 -0.89336 0.00004 0.00000 -0.00653 -0.00651 -0.89988 D46 -1.26109 -0.00019 0.00000 -0.01990 -0.01995 -1.28105 D47 0.45163 -0.00013 0.00000 -0.00758 -0.00754 0.44410 D48 1.26118 0.00019 0.00000 0.01973 0.01978 1.28096 D49 -0.45156 0.00013 0.00000 0.00745 0.00740 -0.44416 D50 1.75937 0.00011 0.00000 -0.00028 -0.00027 1.75910 D51 -1.13989 0.00021 0.00000 0.00115 0.00116 -1.13873 D52 -0.08811 -0.00025 0.00000 -0.01009 -0.01009 -0.09820 D53 -2.98736 -0.00016 0.00000 -0.00866 -0.00866 -2.99603 D54 -2.78493 0.00015 0.00000 -0.00209 -0.00210 -2.78703 D55 0.59900 0.00025 0.00000 -0.00066 -0.00068 0.59832 D56 -2.95940 0.00023 0.00000 0.00451 0.00453 -2.95487 D57 -0.96134 0.00025 0.00000 0.00301 0.00304 -0.95830 D58 1.21968 0.00022 0.00000 0.00328 0.00330 1.22298 D59 -1.17539 0.00013 0.00000 0.00942 0.00941 -1.16598 D60 0.82266 0.00014 0.00000 0.00791 0.00792 0.83059 D61 3.00368 0.00011 0.00000 0.00819 0.00818 3.01187 D62 1.53673 -0.00027 0.00000 0.00195 0.00195 1.53869 D63 -2.74839 -0.00026 0.00000 0.00044 0.00046 -2.74793 D64 -0.56737 -0.00029 0.00000 0.00072 0.00072 -0.56665 D65 1.13981 -0.00021 0.00000 -0.00107 -0.00108 1.13873 D66 -1.75948 -0.00011 0.00000 0.00045 0.00043 -1.75904 D67 2.98734 0.00015 0.00000 0.00877 0.00877 2.99611 D68 0.08805 0.00025 0.00000 0.01029 0.01028 0.09834 D69 -0.59891 -0.00025 0.00000 0.00043 0.00045 -0.59846 D70 2.78499 -0.00015 0.00000 0.00194 0.00196 2.78695 D71 -1.21985 -0.00022 0.00000 -0.00308 -0.00310 -1.22295 D72 2.95920 -0.00023 0.00000 -0.00428 -0.00430 2.95490 D73 0.96116 -0.00025 0.00000 -0.00280 -0.00283 0.95833 D74 -3.00391 -0.00011 0.00000 -0.00802 -0.00801 -3.01192 D75 1.17514 -0.00013 0.00000 -0.00922 -0.00921 1.16593 D76 -0.82290 -0.00014 0.00000 -0.00773 -0.00774 -0.83064 D77 0.56704 0.00029 0.00000 -0.00022 -0.00022 0.56681 D78 -1.53710 0.00027 0.00000 -0.00142 -0.00142 -1.53852 D79 2.74805 0.00026 0.00000 0.00007 0.00005 2.74809 D80 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D81 2.90053 -0.00009 0.00000 -0.00135 -0.00135 2.89918 D82 -2.90048 0.00009 0.00000 0.00138 0.00138 -2.89909 D83 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D84 1.77556 0.00015 0.00000 0.00638 0.00632 1.78188 D85 -2.48748 0.00013 0.00000 0.00590 0.00586 -2.48163 D86 -0.41707 0.00011 0.00000 0.00736 0.00731 -0.40976 D87 0.00021 0.00000 0.00000 -0.00029 -0.00029 -0.00008 D88 2.08797 0.00000 0.00000 0.00184 0.00187 2.08984 D89 -2.16287 0.00000 0.00000 0.00362 0.00366 -2.15922 D90 -2.08750 0.00000 0.00000 -0.00249 -0.00252 -2.09002 D91 0.00026 0.00000 0.00000 -0.00036 -0.00036 -0.00010 D92 2.03260 0.00000 0.00000 0.00142 0.00143 2.03403 D93 2.16334 0.00000 0.00000 -0.00424 -0.00427 2.15906 D94 -2.03209 0.00000 0.00000 -0.00210 -0.00211 -2.03420 D95 0.00025 0.00000 0.00000 -0.00033 -0.00032 -0.00008 D96 -1.77575 -0.00015 0.00000 -0.00606 -0.00600 -1.78175 D97 0.41686 -0.00011 0.00000 -0.00702 -0.00697 0.40988 D98 2.48727 -0.00013 0.00000 -0.00555 -0.00551 2.48177 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.045359 0.001800 NO RMS Displacement 0.009039 0.001200 NO Predicted change in Energy=-1.091122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740028 0.694328 -1.001893 2 8 0 -1.821672 1.147892 -0.250316 3 6 0 -2.425014 -0.000096 0.340180 4 6 0 -0.739934 -0.694251 -1.001954 5 1 0 -0.459950 1.345520 -1.813038 6 1 0 -2.249734 -0.000143 1.425042 7 1 0 -3.503472 -0.000111 0.133965 8 1 0 -0.459959 -1.345271 -1.813282 9 8 0 -1.821597 -1.147969 -0.250445 10 6 0 1.176501 1.365227 0.116565 11 1 0 1.074507 2.445374 0.021978 12 6 0 1.176421 -1.365170 0.116343 13 1 0 1.074474 -2.445315 0.021676 14 6 0 2.119055 0.704141 -0.655409 15 1 0 2.685011 1.244125 -1.412091 16 6 0 2.119055 -0.704016 -0.655501 17 1 0 2.685019 -1.243906 -1.412242 18 6 0 0.725082 0.779300 1.438785 19 1 0 1.411222 1.141698 2.216937 20 1 0 -0.258591 1.184712 1.699805 21 6 0 0.725097 -0.779409 1.438682 22 1 0 1.411318 -1.141898 2.216718 23 1 0 -0.258545 -1.184876 1.699721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393033 0.000000 3 C 2.263308 1.424986 0.000000 4 C 1.388579 2.264643 2.263332 0.000000 5 H 1.077243 2.082172 3.210687 2.212898 0.000000 6 H 2.941345 2.075583 1.098930 2.941358 3.936914 7 H 3.067416 2.072205 1.097996 3.067456 3.855460 8 H 2.212861 3.242373 3.210660 1.077249 2.690791 9 O 2.264624 2.295861 1.424978 1.393061 3.242417 10 C 2.318218 3.028346 3.858112 3.027418 2.530164 11 H 2.721582 3.185193 4.281148 3.768008 2.632778 12 C 3.027335 3.929184 3.857962 2.318003 3.707838 13 H 3.767952 4.623070 4.281000 2.721418 4.482306 14 C 2.880017 3.986269 4.704861 3.201470 2.898748 15 H 3.493054 4.655015 5.543545 3.956736 3.172037 16 C 3.201517 4.372993 4.704833 2.879921 3.491670 17 H 3.956777 5.232689 5.543509 3.492959 4.093482 18 C 2.847925 3.078129 3.426003 3.205438 3.507030 19 H 3.897291 4.066815 4.420704 4.284792 4.447868 20 H 2.787728 2.499510 2.818818 3.325912 3.522282 21 C 3.205448 3.612927 3.425966 2.847854 4.061200 22 H 4.284795 4.667078 4.420696 3.897194 5.091937 23 H 3.325951 3.418745 2.818802 2.787741 4.333930 6 7 8 9 10 6 H 0.000000 7 H 1.799650 0.000000 8 H 3.936928 3.855411 0.000000 9 O 2.075587 2.072210 2.082173 0.000000 10 C 3.913494 4.875100 3.707980 3.929306 0.000000 11 H 4.358867 5.191419 4.482383 4.623175 1.089067 12 C 3.913378 4.874946 2.530136 3.028171 2.730398 13 H 4.358745 5.191264 2.632803 3.185024 3.813089 14 C 4.889847 5.721179 3.491715 4.372990 1.386141 15 H 5.826596 6.498902 4.093502 5.232690 2.151059 16 C 4.889827 5.721150 2.898790 3.986214 2.401305 17 H 5.826570 6.498862 3.172065 4.654951 3.379417 18 C 3.075264 4.493407 4.061288 3.612954 1.515043 19 H 3.915801 5.458637 5.092052 4.667083 2.125234 20 H 2.333243 3.792744 4.333952 3.418751 2.144463 21 C 3.075234 4.493372 3.507111 3.078090 2.559536 22 H 3.915821 5.458635 4.447914 4.066776 3.278941 23 H 2.333211 3.792732 3.522426 2.499528 3.326976 11 12 13 14 15 11 H 0.000000 12 C 3.813075 0.000000 13 H 4.890689 1.089068 0.000000 14 C 2.140520 2.401293 3.386542 0.000000 15 H 2.468456 3.379404 4.273346 1.088327 0.000000 16 C 3.386549 1.386155 2.140524 1.408157 2.165176 17 H 4.273350 2.151080 2.468474 2.165179 2.488031 18 C 2.214779 2.559553 3.539550 2.516835 3.490684 19 H 2.575033 3.279027 4.218914 2.990461 3.847450 20 H 2.486267 3.326937 4.215480 3.381003 4.283949 21 C 3.539543 1.515054 2.214771 2.920488 4.007849 22 H 4.218867 2.125230 2.574990 3.486812 4.525886 23 H 4.215515 2.144463 2.486259 3.842916 4.924220 16 17 18 19 20 16 C 0.000000 17 H 1.088326 0.000000 18 C 2.920517 4.007876 0.000000 19 H 3.486917 4.525992 1.098927 0.000000 20 H 3.842911 4.924212 1.095493 1.748586 0.000000 21 C 2.516824 3.490676 1.558709 2.183369 2.212148 22 H 2.990363 3.847346 2.183368 2.283595 2.910139 23 H 3.381018 4.283967 2.212148 2.910083 2.369588 21 22 23 21 C 0.000000 22 H 1.098925 0.000000 23 H 1.095490 1.748593 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 -0.758249 0.694224 -0.974968 2 8 0 -1.814471 1.147932 -0.188148 3 6 0 -2.398025 0.000048 0.422106 4 6 0 -0.758204 -0.694355 -0.974842 5 1 0 -0.505086 1.345296 -1.795008 6 1 0 -2.187019 0.000141 1.500588 7 1 0 -3.482704 0.000046 0.251613 8 1 0 -0.505194 -1.345495 -1.794883 9 8 0 -1.814478 -1.147929 -0.187965 10 6 0 1.194189 1.365203 0.079505 11 1 0 1.089164 2.445341 -0.011812 12 6 0 1.194010 -1.365195 0.079660 13 1 0 1.088955 -2.445349 -0.011441 14 6 0 2.110716 0.703975 -0.723080 15 1 0 2.651396 1.243834 -1.498112 16 6 0 2.110666 -0.704182 -0.722979 17 1 0 2.651316 -1.244196 -1.497921 18 6 0 0.786655 0.779472 1.415990 19 1 0 1.498128 1.141950 2.171011 20 1 0 -0.187849 1.184957 1.709292 21 6 0 0.786615 -0.779237 1.416100 22 1 0 1.498139 -1.141645 2.171103 23 1 0 -0.187886 -1.184630 1.709532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9090661 1.0141126 0.9499002 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 650.6531971789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000044 -0.002158 0.000008 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.488646235 A.U. after 11 cycles NFock= 11 Conv=0.87D-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 -0.000285412 -0.000215935 0.000046251 2 8 -0.000163774 -0.000169307 0.000278394 3 6 -0.000111802 -0.000000393 -0.000646337 4 6 -0.000298249 0.000215744 0.000044307 5 1 0.000046370 0.000001123 0.000036164 6 1 0.000217825 -0.000000022 -0.000174693 7 1 0.000076335 -0.000000570 -0.000026791 8 1 0.000049823 -0.000001564 0.000039423 9 8 -0.000162042 0.000169544 0.000277549 10 6 0.000348207 -0.000050515 -0.000031260 11 1 -0.000028589 -0.000004201 0.000010875 12 6 0.000356331 0.000053191 -0.000028338 13 1 -0.000031488 0.000004784 0.000008835 14 6 -0.000038653 0.000048753 -0.000000360 15 1 0.000014375 0.000005916 0.000023101 16 6 -0.000044657 -0.000049170 0.000000660 17 1 0.000013739 -0.000006039 0.000022455 18 6 0.000008926 -0.000018388 0.000034067 19 1 0.000025811 -0.000001285 -0.000050715 20 1 -0.000013392 -0.000094973 0.000077004 21 6 0.000009032 0.000017279 0.000030907 22 1 0.000025630 0.000000830 -0.000050459 23 1 -0.000014346 0.000095198 0.000078960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646337 RMS 0.000140505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349948 RMS 0.000066050 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 --- -0.04177 0.00045 0.00122 0.00201 0.00366 Eigenvalues --- 0.00700 0.01369 0.01393 0.01493 0.01505 Eigenvalues --- 0.01822 0.01976 0.02286 0.02357 0.02505 Eigenvalues --- 0.02896 0.03105 0.03301 0.03310 0.03721 Eigenvalues --- 0.04101 0.04287 0.04726 0.05026 0.05276 Eigenvalues --- 0.05282 0.05451 0.05484 0.06201 0.06467 Eigenvalues --- 0.08235 0.08308 0.08860 0.09311 0.11169 Eigenvalues --- 0.11768 0.12146 0.12711 0.15478 0.16225 Eigenvalues --- 0.16889 0.18851 0.22995 0.23889 0.25501 Eigenvalues --- 0.26019 0.27543 0.28216 0.29812 0.30402 Eigenvalues --- 0.30990 0.32068 0.33290 0.33976 0.35183 Eigenvalues --- 0.35203 0.36061 0.36165 0.38822 0.38943 Eigenvalues --- 0.40694 0.40955 0.43207 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56214 -0.56194 0.17439 -0.17432 -0.14739 D35 R2 D9 D10 D55 1 0.14732 0.13312 0.11400 -0.11392 0.10531 RFO step: Lambda0=2.367873274D-06 Lambda=-8.89116253D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00215871 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00000 0.00000 -0.00009 -0.00009 2.63236 R2 2.62403 -0.00014 0.00000 0.00071 0.00071 2.62474 R3 2.03569 -0.00001 0.00000 0.00006 0.00006 2.03576 R4 4.38080 0.00024 0.00000 -0.00299 -0.00299 4.37781 R5 2.69283 -0.00035 0.00000 -0.00120 -0.00120 2.69163 R6 2.07668 0.00003 0.00000 -0.00036 -0.00036 2.07632 R7 2.07491 -0.00007 0.00000 -0.00011 -0.00011 2.07481 R8 2.69282 -0.00035 0.00000 -0.00116 -0.00116 2.69166 R9 2.03571 -0.00001 0.00000 0.00003 0.00003 2.03573 R10 2.63250 0.00000 0.00000 -0.00024 -0.00024 2.63226 R11 4.38039 0.00024 0.00000 -0.00166 -0.00166 4.37873 R12 4.40919 0.00003 0.00000 0.01507 0.01508 4.42427 R13 4.40913 0.00003 0.00000 0.01522 0.01523 4.42435 R14 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R15 2.61943 -0.00006 0.00000 0.00045 0.00045 2.61988 R16 2.86302 -0.00003 0.00000 0.00034 0.00034 2.86335 R17 2.05804 0.00000 0.00000 0.00002 0.00002 2.05806 R18 2.61945 -0.00006 0.00000 0.00037 0.00037 2.61982 R19 2.86304 -0.00003 0.00000 0.00028 0.00028 2.86332 R20 2.05664 -0.00001 0.00000 -0.00003 -0.00003 2.05661 R21 2.66103 0.00000 0.00000 -0.00056 -0.00056 2.66047 R22 2.05664 -0.00001 0.00000 -0.00002 -0.00002 2.05662 R23 2.07667 -0.00002 0.00000 -0.00008 -0.00008 2.07659 R24 2.07018 0.00002 0.00000 0.00006 0.00005 2.07023 R25 2.94553 -0.00015 0.00000 -0.00044 -0.00045 2.94509 R26 2.07667 -0.00002 0.00000 -0.00007 -0.00007 2.07659 R27 2.07018 0.00002 0.00000 0.00007 0.00007 2.07024 A1 1.90252 -0.00002 0.00000 -0.00029 -0.00029 1.90223 A2 1.99469 -0.00001 0.00000 -0.00003 -0.00004 1.99465 A3 1.86230 0.00011 0.00000 0.00246 0.00246 1.86476 A4 2.21987 0.00002 0.00000 -0.00120 -0.00120 2.21867 A5 1.86436 -0.00002 0.00000 0.00009 0.00009 1.86445 A6 1.54419 -0.00007 0.00000 0.00017 0.00017 1.54436 A7 1.86505 -0.00007 0.00000 0.00012 0.00012 1.86517 A8 1.91940 -0.00015 0.00000 -0.00138 -0.00138 1.91802 A9 1.91564 -0.00001 0.00000 0.00050 0.00050 1.91615 A10 1.87329 0.00020 0.00000 0.00090 0.00090 1.87419 A11 1.91991 0.00012 0.00000 0.00093 0.00093 1.92085 A12 1.91941 -0.00015 0.00000 -0.00142 -0.00142 1.91799 A13 1.91566 -0.00001 0.00000 0.00046 0.00046 1.91612 A14 2.21979 0.00003 0.00000 -0.00097 -0.00097 2.21882 A15 1.90247 -0.00002 0.00000 -0.00014 -0.00014 1.90233 A16 1.86447 -0.00002 0.00000 -0.00022 -0.00022 1.86426 A17 1.99464 -0.00001 0.00000 0.00011 0.00011 1.99475 A18 1.54436 -0.00007 0.00000 -0.00030 -0.00030 1.54406 A19 1.86230 0.00011 0.00000 0.00240 0.00240 1.86470 A20 1.82590 0.00013 0.00000 -0.00022 -0.00022 1.82568 A21 1.82592 0.00013 0.00000 -0.00027 -0.00028 1.82564 A22 1.06524 -0.00005 0.00000 -0.00509 -0.00508 1.06016 A23 1.86506 -0.00007 0.00000 0.00009 0.00009 1.86515 A24 1.73930 -0.00002 0.00000 0.00057 0.00057 1.73987 A25 1.72687 0.00007 0.00000 0.00056 0.00057 1.72743 A26 1.63364 -0.00007 0.00000 0.00090 0.00090 1.63455 A27 2.08097 -0.00001 0.00000 -0.00016 -0.00016 2.08081 A28 2.01691 -0.00001 0.00000 -0.00043 -0.00043 2.01649 A29 2.09925 0.00002 0.00000 -0.00031 -0.00031 2.09894 A30 1.73933 -0.00002 0.00000 0.00053 0.00053 1.73987 A31 1.72695 0.00007 0.00000 0.00030 0.00030 1.72725 A32 1.63373 -0.00007 0.00000 0.00062 0.00062 1.63435 A33 2.08096 -0.00001 0.00000 -0.00011 -0.00011 2.08085 A34 2.01689 -0.00001 0.00000 -0.00036 -0.00036 2.01653 A35 2.09921 0.00002 0.00000 -0.00018 -0.00018 2.09903 A36 2.09924 0.00001 0.00000 0.00009 0.00009 2.09933 A37 2.06799 -0.00002 0.00000 -0.00027 -0.00027 2.06773 A38 2.08991 0.00002 0.00000 0.00030 0.00030 2.09022 A39 2.06796 -0.00002 0.00000 -0.00017 -0.00017 2.06779 A40 2.09925 0.00001 0.00000 0.00005 0.00005 2.09930 A41 2.08992 0.00002 0.00000 0.00029 0.00029 2.09021 A42 1.88011 0.00000 0.00000 -0.00021 -0.00021 1.87990 A43 1.90961 -0.00001 0.00000 0.00056 0.00056 1.91016 A44 1.96782 0.00000 0.00000 -0.00017 -0.00017 1.96765 A45 1.84407 0.00003 0.00000 0.00044 0.00044 1.84451 A46 1.90690 -0.00001 0.00000 0.00038 0.00038 1.90729 A47 1.94991 -0.00001 0.00000 -0.00093 -0.00094 1.94897 A48 2.15350 0.00002 0.00000 0.00176 0.00175 2.15525 A49 1.96783 0.00000 0.00000 -0.00019 -0.00019 1.96764 A50 1.88009 0.00000 0.00000 -0.00016 -0.00016 1.87993 A51 1.90960 -0.00001 0.00000 0.00057 0.00057 1.91017 A52 1.90691 -0.00001 0.00000 0.00038 0.00038 1.90728 A53 1.94991 -0.00001 0.00000 -0.00093 -0.00093 1.94898 A54 1.84408 0.00003 0.00000 0.00040 0.00040 1.84449 A55 2.15351 0.00002 0.00000 0.00176 0.00175 2.15526 D1 0.10331 -0.00007 0.00000 -0.00202 -0.00202 0.10129 D2 2.70316 -0.00006 0.00000 -0.00464 -0.00464 2.69851 D3 -1.90411 -0.00009 0.00000 -0.00327 -0.00327 -1.90738 D4 2.51031 -0.00001 0.00000 -0.00178 -0.00178 2.50853 D5 0.00005 0.00000 0.00000 -0.00018 -0.00018 -0.00013 D6 -2.00607 -0.00011 0.00000 -0.00281 -0.00281 -2.00888 D7 -0.00026 0.00000 0.00000 0.00075 0.00075 0.00049 D8 -2.51051 0.00001 0.00000 0.00234 0.00234 -2.50817 D9 1.76655 -0.00010 0.00000 -0.00028 -0.00028 1.76627 D10 -1.76679 0.00010 0.00000 0.00099 0.00099 -1.76579 D11 2.00614 0.00011 0.00000 0.00259 0.00259 2.00873 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 -1.13688 0.00003 0.00000 0.00119 0.00119 -1.13570 D14 3.01901 0.00002 0.00000 0.00102 0.00102 3.02003 D15 0.89982 0.00000 0.00000 0.00104 0.00104 0.90086 D16 3.11331 0.00001 0.00000 0.00028 0.00028 3.11358 D17 0.98602 0.00000 0.00000 0.00011 0.00011 0.98613 D18 -1.13317 -0.00002 0.00000 0.00013 0.00013 -1.13304 D19 0.86911 0.00001 0.00000 0.00148 0.00148 0.87059 D20 -1.25817 0.00000 0.00000 0.00131 0.00131 -1.25687 D21 2.90582 -0.00002 0.00000 0.00133 0.00133 2.90715 D22 1.92230 -0.00007 0.00000 0.00136 0.00136 1.92366 D23 -2.24643 -0.00002 0.00000 0.00196 0.00196 -2.24447 D24 -0.16538 0.00008 0.00000 0.00332 0.00332 -0.16205 D25 -0.47723 -0.00004 0.00000 -0.00240 -0.00240 -0.47963 D26 -1.58213 -0.00002 0.00000 0.00300 0.00300 -1.57914 D27 -2.58913 -0.00001 0.00000 -0.00274 -0.00273 -2.59187 D28 2.58915 0.00001 0.00000 0.00267 0.00266 2.59181 D29 1.58212 0.00002 0.00000 -0.00300 -0.00299 1.57913 D30 0.47722 0.00004 0.00000 0.00241 0.00240 0.47962 D31 0.16541 -0.00008 0.00000 -0.00344 -0.00344 0.16197 D32 -1.92226 0.00007 0.00000 -0.00150 -0.00150 -1.92376 D33 2.24645 0.00002 0.00000 -0.00205 -0.00205 2.24440 D34 -0.10340 0.00007 0.00000 0.00232 0.00232 -0.10108 D35 -2.70296 0.00006 0.00000 0.00410 0.00410 -2.69886 D36 1.90413 0.00009 0.00000 0.00325 0.00325 1.90738 D37 -3.11337 -0.00001 0.00000 -0.00015 -0.00015 -3.11352 D38 -0.98606 0.00000 0.00000 -0.00002 -0.00002 -0.98608 D39 1.13311 0.00003 0.00000 -0.00001 -0.00001 1.13310 D40 -0.86918 -0.00001 0.00000 -0.00134 -0.00134 -0.87052 D41 1.25813 0.00000 0.00000 -0.00121 -0.00121 1.25692 D42 -2.90588 0.00002 0.00000 -0.00120 -0.00120 -2.90708 D43 1.13683 -0.00003 0.00000 -0.00106 -0.00106 1.13577 D44 -3.01905 -0.00002 0.00000 -0.00093 -0.00093 -3.01998 D45 -0.89988 0.00000 0.00000 -0.00092 -0.00092 -0.90079 D46 -1.28105 -0.00002 0.00000 0.00622 0.00622 -1.27483 D47 0.44410 0.00005 0.00000 0.00511 0.00511 0.44921 D48 1.28096 0.00002 0.00000 -0.00593 -0.00593 1.27503 D49 -0.44416 -0.00005 0.00000 -0.00491 -0.00491 -0.44907 D50 1.75910 0.00003 0.00000 0.00074 0.00074 1.75983 D51 -1.13873 0.00002 0.00000 0.00010 0.00010 -1.13863 D52 -0.09820 0.00001 0.00000 -0.00025 -0.00025 -0.09845 D53 -2.99603 0.00000 0.00000 -0.00089 -0.00089 -2.99691 D54 -2.78703 0.00000 0.00000 0.00208 0.00208 -2.78496 D55 0.59832 -0.00001 0.00000 0.00144 0.00144 0.59976 D56 -2.95487 0.00003 0.00000 -0.00005 -0.00005 -2.95491 D57 -0.95830 0.00007 0.00000 0.00064 0.00064 -0.95765 D58 1.22298 0.00005 0.00000 -0.00028 -0.00028 1.22270 D59 -1.16598 -0.00002 0.00000 0.00098 0.00098 -1.16501 D60 0.83059 0.00001 0.00000 0.00166 0.00167 0.83225 D61 3.01187 -0.00001 0.00000 0.00074 0.00074 3.01261 D62 1.53869 -0.00002 0.00000 -0.00120 -0.00120 1.53748 D63 -2.74793 0.00002 0.00000 -0.00052 -0.00051 -2.74844 D64 -0.56665 0.00000 0.00000 -0.00143 -0.00144 -0.56809 D65 1.13873 -0.00002 0.00000 -0.00014 -0.00014 1.13858 D66 -1.75904 -0.00003 0.00000 -0.00096 -0.00096 -1.76001 D67 2.99611 0.00000 0.00000 0.00065 0.00065 2.99676 D68 0.09834 -0.00001 0.00000 -0.00017 -0.00017 0.09817 D69 -0.59846 0.00001 0.00000 -0.00103 -0.00103 -0.59949 D70 2.78695 0.00000 0.00000 -0.00185 -0.00185 2.78510 D71 -1.22295 -0.00005 0.00000 0.00022 0.00022 -1.22274 D72 2.95490 -0.00004 0.00000 -0.00002 -0.00002 2.95488 D73 0.95833 -0.00007 0.00000 -0.00070 -0.00071 0.95762 D74 -3.01192 0.00001 0.00000 -0.00064 -0.00064 -3.01255 D75 1.16593 0.00002 0.00000 -0.00088 -0.00088 1.16506 D76 -0.83064 -0.00001 0.00000 -0.00155 -0.00156 -0.83220 D77 0.56681 0.00000 0.00000 0.00092 0.00092 0.56773 D78 -1.53852 0.00002 0.00000 0.00068 0.00068 -1.53784 D79 2.74809 -0.00002 0.00000 0.00000 0.00000 2.74809 D80 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D81 2.89918 0.00001 0.00000 0.00059 0.00059 2.89977 D82 -2.89909 -0.00001 0.00000 -0.00080 -0.00080 -2.89989 D83 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D84 1.78188 -0.00006 0.00000 -0.00577 -0.00577 1.77611 D85 -2.48163 -0.00005 0.00000 -0.00551 -0.00551 -2.48714 D86 -0.40976 -0.00005 0.00000 -0.00528 -0.00529 -0.41504 D87 -0.00008 0.00000 0.00000 0.00027 0.00027 0.00019 D88 2.08984 -0.00001 0.00000 0.00020 0.00020 2.09004 D89 -2.15922 0.00002 0.00000 0.00038 0.00038 -2.15884 D90 -2.09002 0.00001 0.00000 0.00038 0.00038 -2.08964 D91 -0.00010 0.00000 0.00000 0.00031 0.00031 0.00021 D92 2.03403 0.00003 0.00000 0.00049 0.00049 2.03452 D93 2.15906 -0.00002 0.00000 0.00015 0.00015 2.15922 D94 -2.03420 -0.00003 0.00000 0.00008 0.00008 -2.03412 D95 -0.00008 0.00000 0.00000 0.00026 0.00026 0.00019 D96 -1.78175 0.00006 0.00000 0.00534 0.00534 -1.77641 D97 0.40988 0.00005 0.00000 0.00485 0.00485 0.41473 D98 2.48177 0.00005 0.00000 0.00505 0.00505 2.48681 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.013454 0.001800 NO RMS Displacement 0.002158 0.001200 NO Predicted change in Energy=-3.261457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740044 0.694572 -0.999425 2 8 0 -1.823016 1.147849 -0.249674 3 6 0 -2.428777 0.000012 0.337094 4 6 0 -0.740158 -0.694381 -0.999582 5 1 0 -0.460224 1.344767 -1.811502 6 1 0 -2.256585 -0.000087 1.422256 7 1 0 -3.506398 0.000020 0.126845 8 1 0 -0.460085 -1.344562 -1.811567 9 8 0 -1.823027 -1.147765 -0.249845 10 6 0 1.176355 1.364850 0.116349 11 1 0 1.074722 2.445104 0.022458 12 6 0 1.176663 -1.364928 0.116317 13 1 0 1.075070 -2.445167 0.022232 14 6 0 2.118825 0.704009 -0.656365 15 1 0 2.684688 1.244286 -1.412887 16 6 0 2.118907 -0.703852 -0.656419 17 1 0 2.684836 -1.243996 -1.412991 18 6 0 0.727425 0.779114 1.439705 19 1 0 1.415032 1.141921 2.216306 20 1 0 -0.256168 1.183573 1.702617 21 6 0 0.727462 -0.779358 1.439632 22 1 0 1.414928 -1.142199 2.216348 23 1 0 -0.256162 -1.183898 1.702322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392987 0.000000 3 C 2.262855 1.424350 0.000000 4 C 1.388953 2.264675 2.262811 0.000000 5 H 1.077275 2.082134 3.209366 2.212623 0.000000 6 H 2.940575 2.073907 1.098739 2.940560 3.936081 7 H 3.066529 2.071969 1.097940 3.066450 3.852883 8 H 2.212695 3.241790 3.209419 1.077264 2.689329 9 O 2.264713 2.295613 1.424367 1.392934 3.241715 10 C 2.316638 3.029403 3.861151 3.026344 2.528913 11 H 2.720659 3.186505 4.283921 3.767589 2.632529 12 C 3.026580 3.930149 3.861476 2.317125 3.706526 13 H 3.767809 4.624132 4.284271 2.721105 4.481440 14 C 2.879394 3.987543 4.707786 3.201106 2.897655 15 H 3.493126 4.656367 5.546005 3.957123 3.171666 16 C 3.201069 4.374127 4.707857 2.879601 3.490411 17 H 3.957131 5.234019 5.546114 3.493361 4.092909 18 C 2.847800 3.081349 3.432835 3.205481 3.507252 19 H 3.896845 4.070141 4.428348 4.284716 4.447580 20 H 2.788241 2.503543 2.825898 3.326084 3.523727 21 C 3.205471 3.615635 3.432907 2.847964 4.061081 22 H 4.284720 4.670103 4.428353 3.897069 5.091637 23 H 3.325993 3.420872 2.825906 2.788219 4.333907 6 7 8 9 10 6 H 0.000000 7 H 1.800034 0.000000 8 H 3.936069 3.852969 0.000000 9 O 2.073900 2.071966 2.082142 0.000000 10 C 3.918357 4.877607 3.706172 3.929837 0.000000 11 H 4.363026 5.193842 4.481166 4.623830 1.089079 12 C 3.918604 4.877936 2.529050 3.029749 2.729778 13 H 4.363303 5.194202 2.632651 3.186887 3.812525 14 C 4.894959 5.722950 3.490259 4.374073 1.386379 15 H 5.831181 6.499886 4.092758 5.233934 2.151318 16 C 4.895008 5.723023 2.897597 3.987631 2.401063 17 H 5.831258 6.500004 3.171672 4.656500 3.379419 18 C 3.084116 4.500649 4.060905 3.615556 1.515221 19 H 3.926253 5.467199 5.091407 4.670074 2.125202 20 H 2.341222 3.801033 4.333883 3.420861 2.145047 21 C 3.084169 4.500712 3.507138 3.081404 2.559338 22 H 3.926195 5.467188 4.447553 4.070196 3.279056 23 H 2.341268 3.801029 3.523467 2.503463 3.326189 11 12 13 14 15 11 H 0.000000 12 C 3.812551 0.000000 13 H 4.890271 1.089077 0.000000 14 C 2.140646 2.401084 3.386329 0.000000 15 H 2.468637 3.379437 4.273464 1.088313 0.000000 16 C 3.386314 1.386350 2.140640 1.407861 2.165085 17 H 4.273458 2.151277 2.468607 2.165081 2.488281 18 C 2.214662 2.559314 3.539220 2.516971 3.490637 19 H 2.574309 3.278882 4.218618 2.989871 3.846238 20 H 2.487099 3.326291 4.214694 3.381622 4.284704 21 C 3.539227 1.515201 2.214672 2.920526 4.007833 22 H 4.218725 2.125208 2.574369 3.486608 4.525367 23 H 4.214600 2.145035 2.487103 3.842937 4.924348 16 17 18 19 20 16 C 0.000000 17 H 1.088316 0.000000 18 C 2.920471 4.007781 0.000000 19 H 3.486384 4.525130 1.098882 0.000000 20 H 3.842969 4.924389 1.095520 1.748863 0.000000 21 C 2.516992 3.490652 1.558473 2.183413 2.211287 22 H 2.990071 3.846444 2.183410 2.284120 2.909588 23 H 3.381576 4.284654 2.211296 2.909726 2.367471 21 22 23 21 C 0.000000 22 H 1.098886 0.000000 23 H 1.095526 1.748858 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 -0.758442 0.694655 -0.972203 2 8 0 -1.815753 1.147790 -0.186598 3 6 0 -2.401506 -0.000147 0.419955 4 6 0 -0.758504 -0.694298 -0.972531 5 1 0 -0.505962 1.344964 -1.793102 6 1 0 -2.193120 -0.000373 1.498752 7 1 0 -3.485556 -0.000161 0.245861 8 1 0 -0.505715 -1.344365 -1.793510 9 8 0 -1.815676 -1.147823 -0.187058 10 6 0 1.194171 1.364881 0.078943 11 1 0 1.089412 2.445142 -0.011361 12 6 0 1.194590 -1.364897 0.078558 13 1 0 1.089952 -2.445129 -0.012213 14 6 0 2.110300 0.704178 -0.724939 15 1 0 2.650526 1.244574 -1.499894 16 6 0 2.110438 -0.703683 -0.725173 17 1 0 2.650771 -1.243707 -1.500315 18 6 0 0.789772 0.778960 1.416498 19 1 0 1.502950 1.141702 2.169716 20 1 0 -0.184496 1.183343 1.712207 21 6 0 0.789870 -0.779512 1.416228 22 1 0 1.502941 -1.142418 2.169474 23 1 0 -0.184403 -1.184129 1.711615 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098577 1.0131809 0.9490362 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 650.5825323930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000134 -0.000291 -0.000032 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488649964 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 -0.000076735 -0.000145012 -0.000035598 2 8 0.000012073 0.000067071 -0.000018546 3 6 -0.000088911 0.000000717 -0.000013152 4 6 -0.000054206 0.000142467 -0.000027648 5 1 0.000022517 0.000017907 0.000034480 6 1 0.000014614 -0.000000145 0.000022461 7 1 0.000004284 0.000000907 -0.000012404 8 1 0.000017437 -0.000017815 0.000029967 9 8 0.000006763 -0.000066094 -0.000020392 10 6 0.000116394 -0.000010030 0.000027281 11 1 -0.000033139 -0.000006656 -0.000013910 12 6 0.000101973 0.000007352 0.000023585 13 1 -0.000028903 0.000005813 -0.000011599 14 6 -0.000037212 0.000056650 -0.000000308 15 1 0.000005616 0.000005526 0.000008160 16 6 -0.000025924 -0.000054640 -0.000003310 17 1 0.000006179 -0.000005101 0.000008662 18 6 -0.000006508 0.000004157 -0.000041814 19 1 0.000015058 -0.000000970 -0.000009361 20 1 0.000009230 -0.000017816 0.000050998 21 6 -0.000005946 -0.000003585 -0.000037023 22 1 0.000014258 0.000001109 -0.000009500 23 1 0.000011089 0.000018188 0.000048972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145012 RMS 0.000041785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058312 RMS 0.000013781 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04041 0.00045 0.00098 0.00201 0.00366 Eigenvalues --- 0.00514 0.01369 0.01424 0.01481 0.01493 Eigenvalues --- 0.01810 0.01976 0.02286 0.02351 0.02505 Eigenvalues --- 0.02900 0.03105 0.03306 0.03311 0.03721 Eigenvalues --- 0.04096 0.04287 0.04726 0.04999 0.05276 Eigenvalues --- 0.05288 0.05451 0.05476 0.06156 0.06467 Eigenvalues --- 0.08235 0.08303 0.08870 0.09315 0.11169 Eigenvalues --- 0.11769 0.12147 0.12711 0.15479 0.16198 Eigenvalues --- 0.16890 0.18870 0.23031 0.23890 0.25503 Eigenvalues --- 0.26015 0.27538 0.28218 0.29804 0.30402 Eigenvalues --- 0.30990 0.32066 0.33293 0.33986 0.35183 Eigenvalues --- 0.35203 0.36061 0.36166 0.38822 0.38943 Eigenvalues --- 0.40694 0.40961 0.43202 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 -0.56644 -0.56289 -0.17265 0.17120 0.14431 D2 R2 D10 D9 D69 1 -0.14293 0.13272 -0.11777 0.11590 -0.10538 RFO step: Lambda0=2.718656269D-07 Lambda=-1.22312267D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146169 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00001 0.00000 -0.00030 -0.00029 2.63207 R2 2.62474 -0.00006 0.00000 0.00003 0.00003 2.62477 R3 2.03576 -0.00001 0.00000 -0.00009 -0.00009 2.03567 R4 4.37781 0.00005 0.00000 0.00126 0.00126 4.37907 R5 2.69163 0.00003 0.00000 0.00044 0.00044 2.69207 R6 2.07632 0.00006 0.00000 0.00005 0.00005 2.07637 R7 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 R8 2.69166 0.00003 0.00000 0.00023 0.00023 2.69189 R9 2.03573 -0.00001 0.00000 0.00006 0.00006 2.03579 R10 2.63226 0.00002 0.00000 0.00036 0.00036 2.63262 R11 4.37873 0.00005 0.00000 -0.00482 -0.00482 4.37391 R12 4.42427 0.00001 0.00000 0.01107 0.01107 4.43534 R13 4.42435 0.00002 0.00000 0.01119 0.01119 4.43555 R14 2.05806 0.00000 0.00000 -0.00003 -0.00003 2.05803 R15 2.61988 -0.00004 0.00000 0.00004 0.00004 2.61991 R16 2.86335 -0.00001 0.00000 -0.00021 -0.00021 2.86315 R17 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.61982 -0.00003 0.00000 0.00040 0.00040 2.62022 R19 2.86332 -0.00001 0.00000 0.00005 0.00005 2.86336 R20 2.05661 0.00000 0.00000 0.00001 0.00001 2.05662 R21 2.66047 0.00003 0.00000 -0.00006 -0.00006 2.66041 R22 2.05662 0.00000 0.00000 -0.00002 -0.00002 2.05659 R23 2.07659 0.00000 0.00000 0.00004 0.00004 2.07663 R24 2.07023 0.00001 0.00000 0.00004 0.00004 2.07027 R25 2.94509 -0.00002 0.00000 -0.00010 -0.00011 2.94498 R26 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07659 R27 2.07024 0.00001 0.00000 -0.00003 -0.00003 2.07022 A1 1.90223 0.00002 0.00000 0.00044 0.00044 1.90266 A2 1.99465 -0.00002 0.00000 0.00014 0.00014 1.99479 A3 1.86476 0.00000 0.00000 0.00048 0.00048 1.86524 A4 2.21867 0.00001 0.00000 0.00045 0.00045 2.21911 A5 1.86445 0.00000 0.00000 -0.00061 -0.00061 1.86385 A6 1.54436 -0.00002 0.00000 -0.00144 -0.00144 1.54292 A7 1.86517 -0.00002 0.00000 0.00001 0.00001 1.86518 A8 1.91802 -0.00001 0.00000 -0.00015 -0.00015 1.91787 A9 1.91615 0.00000 0.00000 -0.00012 -0.00012 1.91602 A10 1.87419 0.00000 0.00000 0.00004 0.00004 1.87423 A11 1.92085 0.00002 0.00000 0.00014 0.00014 1.92099 A12 1.91799 -0.00001 0.00000 0.00005 0.00005 1.91804 A13 1.91612 0.00000 0.00000 0.00004 0.00004 1.91616 A14 2.21882 0.00001 0.00000 -0.00057 -0.00057 2.21825 A15 1.90233 0.00002 0.00000 -0.00022 -0.00022 1.90211 A16 1.86426 0.00000 0.00000 0.00074 0.00074 1.86499 A17 1.99475 -0.00002 0.00000 -0.00050 -0.00051 1.99424 A18 1.54406 -0.00002 0.00000 0.00057 0.00057 1.54463 A19 1.86470 0.00000 0.00000 0.00081 0.00081 1.86551 A20 1.82568 0.00001 0.00000 -0.00109 -0.00109 1.82458 A21 1.82564 0.00001 0.00000 -0.00077 -0.00077 1.82487 A22 1.06016 -0.00001 0.00000 -0.00321 -0.00321 1.05695 A23 1.86515 -0.00002 0.00000 0.00013 0.00013 1.86528 A24 1.73987 -0.00001 0.00000 -0.00050 -0.00050 1.73937 A25 1.72743 0.00000 0.00000 -0.00060 -0.00060 1.72684 A26 1.63455 0.00000 0.00000 0.00027 0.00027 1.63481 A27 2.08081 0.00000 0.00000 0.00028 0.00028 2.08110 A28 2.01649 0.00000 0.00000 0.00016 0.00016 2.01664 A29 2.09894 0.00000 0.00000 -0.00007 -0.00007 2.09887 A30 1.73987 -0.00001 0.00000 -0.00047 -0.00047 1.73940 A31 1.72725 0.00000 0.00000 0.00062 0.00062 1.72787 A32 1.63435 0.00000 0.00000 0.00161 0.00161 1.63596 A33 2.08085 0.00000 0.00000 0.00005 0.00005 2.08091 A34 2.01653 0.00000 0.00000 -0.00013 -0.00013 2.01640 A35 2.09903 0.00000 0.00000 -0.00070 -0.00070 2.09833 A36 2.09933 0.00000 0.00000 -0.00004 -0.00004 2.09929 A37 2.06773 0.00000 0.00000 0.00009 0.00009 2.06782 A38 2.09022 0.00001 0.00000 0.00008 0.00008 2.09030 A39 2.06779 -0.00001 0.00000 -0.00035 -0.00035 2.06744 A40 2.09930 0.00000 0.00000 0.00015 0.00015 2.09946 A41 2.09021 0.00001 0.00000 0.00015 0.00015 2.09035 A42 1.87990 -0.00001 0.00000 -0.00015 -0.00015 1.87976 A43 1.91016 0.00001 0.00000 0.00069 0.00069 1.91085 A44 1.96765 0.00000 0.00000 -0.00009 -0.00009 1.96756 A45 1.84451 0.00000 0.00000 -0.00012 -0.00012 1.84439 A46 1.90729 0.00000 0.00000 -0.00012 -0.00012 1.90717 A47 1.94897 -0.00001 0.00000 -0.00021 -0.00022 1.94876 A48 2.15525 0.00001 0.00000 0.00061 0.00060 2.15585 A49 1.96764 0.00000 0.00000 -0.00002 -0.00002 1.96763 A50 1.87993 -0.00001 0.00000 -0.00038 -0.00038 1.87955 A51 1.91017 0.00001 0.00000 0.00072 0.00072 1.91089 A52 1.90728 0.00000 0.00000 -0.00008 -0.00008 1.90720 A53 1.94898 -0.00001 0.00000 -0.00026 -0.00027 1.94871 A54 1.84449 0.00000 0.00000 0.00001 0.00001 1.84450 A55 2.15526 0.00001 0.00000 0.00026 0.00026 2.15551 D1 0.10129 0.00000 0.00000 -0.00196 -0.00196 0.09933 D2 2.69851 0.00002 0.00000 -0.00034 -0.00034 2.69817 D3 -1.90738 -0.00001 0.00000 -0.00172 -0.00172 -1.90910 D4 2.50853 0.00001 0.00000 -0.00150 -0.00150 2.50703 D5 -0.00013 0.00000 0.00000 0.00084 0.00083 0.00070 D6 -2.00888 -0.00001 0.00000 -0.00039 -0.00039 -2.00927 D7 0.00049 0.00000 0.00000 -0.00326 -0.00326 -0.00277 D8 -2.50817 -0.00001 0.00000 -0.00093 -0.00093 -2.50910 D9 1.76627 -0.00002 0.00000 -0.00215 -0.00215 1.76412 D10 -1.76579 0.00002 0.00000 -0.00104 -0.00104 -1.76683 D11 2.00873 0.00001 0.00000 0.00130 0.00129 2.01003 D12 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D13 -1.13570 0.00002 0.00000 0.00039 0.00039 -1.13531 D14 3.02003 0.00002 0.00000 0.00041 0.00041 3.02045 D15 0.90086 0.00002 0.00000 0.00053 0.00053 0.90139 D16 3.11358 0.00000 0.00000 -0.00005 -0.00005 3.11353 D17 0.98613 0.00000 0.00000 -0.00003 -0.00003 0.98610 D18 -1.13304 0.00000 0.00000 0.00009 0.00009 -1.13296 D19 0.87059 -0.00001 0.00000 0.00012 0.00012 0.87071 D20 -1.25687 0.00000 0.00000 0.00015 0.00015 -1.25672 D21 2.90715 -0.00001 0.00000 0.00026 0.00026 2.90741 D22 1.92366 -0.00002 0.00000 0.00233 0.00233 1.92599 D23 -2.24447 0.00001 0.00000 0.00233 0.00233 -2.24213 D24 -0.16205 0.00000 0.00000 0.00234 0.00233 -0.15972 D25 -0.47963 0.00000 0.00000 -0.00185 -0.00184 -0.48147 D26 -1.57914 0.00002 0.00000 0.00181 0.00181 -1.57733 D27 -2.59187 0.00000 0.00000 -0.00169 -0.00169 -2.59355 D28 2.59181 0.00001 0.00000 0.00197 0.00197 2.59378 D29 1.57913 -0.00001 0.00000 -0.00186 -0.00186 1.57727 D30 0.47962 0.00000 0.00000 0.00180 0.00179 0.48142 D31 0.16197 0.00000 0.00000 -0.00182 -0.00182 0.16015 D32 -1.92376 0.00002 0.00000 -0.00169 -0.00169 -1.92545 D33 2.24440 -0.00001 0.00000 -0.00193 -0.00193 2.24247 D34 -0.10108 0.00000 0.00000 0.00062 0.00062 -0.10046 D35 -2.69886 -0.00002 0.00000 0.00267 0.00267 -2.69619 D36 1.90738 0.00001 0.00000 0.00180 0.00180 1.90918 D37 -3.11352 0.00000 0.00000 -0.00036 -0.00036 -3.11388 D38 -0.98608 0.00000 0.00000 -0.00025 -0.00025 -0.98634 D39 1.13310 0.00000 0.00000 -0.00051 -0.00051 1.13260 D40 -0.87052 0.00000 0.00000 -0.00061 -0.00061 -0.87113 D41 1.25692 0.00000 0.00000 -0.00050 -0.00050 1.25642 D42 -2.90708 0.00000 0.00000 -0.00076 -0.00076 -2.90784 D43 1.13577 -0.00002 0.00000 -0.00087 -0.00087 1.13490 D44 -3.01998 -0.00002 0.00000 -0.00076 -0.00076 -3.02074 D45 -0.90079 -0.00002 0.00000 -0.00102 -0.00102 -0.90181 D46 -1.27483 0.00001 0.00000 0.00432 0.00432 -1.27051 D47 0.44921 0.00001 0.00000 0.00343 0.00343 0.45264 D48 1.27503 -0.00001 0.00000 -0.00585 -0.00585 1.26918 D49 -0.44907 -0.00001 0.00000 -0.00442 -0.00442 -0.45349 D50 1.75983 0.00000 0.00000 0.00082 0.00082 1.76065 D51 -1.13863 0.00000 0.00000 0.00019 0.00019 -1.13844 D52 -0.09845 0.00001 0.00000 0.00169 0.00169 -0.09676 D53 -2.99691 0.00001 0.00000 0.00107 0.00107 -2.99585 D54 -2.78496 0.00001 0.00000 0.00074 0.00074 -2.78421 D55 0.59976 0.00000 0.00000 0.00012 0.00012 0.59989 D56 -2.95491 0.00000 0.00000 -0.00058 -0.00058 -2.95549 D57 -0.95765 0.00000 0.00000 -0.00045 -0.00044 -0.95810 D58 1.22270 0.00000 0.00000 -0.00027 -0.00027 1.22243 D59 -1.16501 -0.00001 0.00000 -0.00097 -0.00097 -1.16598 D60 0.83225 -0.00001 0.00000 -0.00084 -0.00084 0.83142 D61 3.01261 -0.00001 0.00000 -0.00066 -0.00066 3.01195 D62 1.53748 -0.00001 0.00000 -0.00002 -0.00002 1.53746 D63 -2.74844 0.00000 0.00000 0.00011 0.00011 -2.74833 D64 -0.56809 0.00000 0.00000 0.00028 0.00028 -0.56781 D65 1.13858 0.00000 0.00000 0.00013 0.00013 1.13871 D66 -1.76001 0.00000 0.00000 0.00033 0.00033 -1.75968 D67 2.99676 -0.00001 0.00000 -0.00003 -0.00003 2.99673 D68 0.09817 -0.00001 0.00000 0.00018 0.00018 0.09834 D69 -0.59949 0.00000 0.00000 -0.00198 -0.00198 -0.60147 D70 2.78510 -0.00001 0.00000 -0.00178 -0.00178 2.78332 D71 -1.22274 0.00000 0.00000 0.00073 0.00073 -1.22200 D72 2.95488 0.00000 0.00000 0.00110 0.00110 2.95598 D73 0.95762 0.00000 0.00000 0.00092 0.00092 0.95854 D74 -3.01255 0.00001 0.00000 0.00047 0.00047 -3.01208 D75 1.16506 0.00001 0.00000 0.00084 0.00084 1.16590 D76 -0.83220 0.00001 0.00000 0.00066 0.00066 -0.83154 D77 0.56773 0.00000 0.00000 0.00231 0.00231 0.57004 D78 -1.53784 0.00001 0.00000 0.00268 0.00268 -1.53517 D79 2.74809 0.00000 0.00000 0.00250 0.00249 2.75058 D80 -0.00012 0.00000 0.00000 0.00081 0.00081 0.00068 D81 2.89977 0.00000 0.00000 0.00061 0.00061 2.90037 D82 -2.89989 0.00000 0.00000 0.00020 0.00020 -2.89969 D83 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D84 1.77611 -0.00001 0.00000 -0.00261 -0.00261 1.77350 D85 -2.48714 -0.00001 0.00000 -0.00251 -0.00251 -2.48965 D86 -0.41504 -0.00001 0.00000 -0.00285 -0.00285 -0.41789 D87 0.00019 0.00000 0.00000 -0.00139 -0.00139 -0.00121 D88 2.09004 -0.00001 0.00000 -0.00194 -0.00194 2.08810 D89 -2.15884 -0.00001 0.00000 -0.00213 -0.00213 -2.16097 D90 -2.08964 0.00001 0.00000 -0.00107 -0.00107 -2.09071 D91 0.00021 0.00000 0.00000 -0.00161 -0.00161 -0.00140 D92 2.03452 0.00000 0.00000 -0.00180 -0.00180 2.03271 D93 2.15922 0.00001 0.00000 -0.00072 -0.00071 2.15850 D94 -2.03412 0.00000 0.00000 -0.00126 -0.00126 -2.03538 D95 0.00019 0.00000 0.00000 -0.00145 -0.00145 -0.00127 D96 -1.77641 0.00001 0.00000 0.00475 0.00476 -1.77165 D97 0.41473 0.00001 0.00000 0.00508 0.00508 0.41981 D98 2.48681 0.00001 0.00000 0.00484 0.00484 2.49165 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009067 0.001800 NO RMS Displacement 0.001461 0.001200 NO Predicted change in Energy=-4.756431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740279 0.694297 -0.998835 2 8 0 -1.823424 1.147666 -0.249682 3 6 0 -2.430687 -0.000421 0.335603 4 6 0 -0.739506 -0.694671 -0.998507 5 1 0 -0.459370 1.344742 -1.810272 6 1 0 -2.261382 -0.000264 1.421246 7 1 0 -3.507727 -0.000504 0.122328 8 1 0 -0.459920 -1.344484 -1.810995 9 8 0 -1.823105 -1.148262 -0.249602 10 6 0 1.176856 1.365040 0.116777 11 1 0 1.074645 2.445195 0.022542 12 6 0 1.175388 -1.364501 0.115839 13 1 0 1.073148 -2.444683 0.021821 14 6 0 2.118628 0.703928 -0.656590 15 1 0 2.684621 1.244237 -1.413000 16 6 0 2.118298 -0.703899 -0.656871 17 1 0 2.684014 -1.244218 -1.413458 18 6 0 0.728738 0.779364 1.440310 19 1 0 1.417099 1.142005 2.216352 20 1 0 -0.254628 1.183574 1.704532 21 6 0 0.728800 -0.779053 1.440118 22 1 0 1.418254 -1.141854 2.215084 23 1 0 -0.254191 -1.183349 1.705483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392831 0.000000 3 C 2.262927 1.424581 0.000000 4 C 1.388968 2.264912 2.263168 0.000000 5 H 1.077228 2.082048 3.209414 2.212836 0.000000 6 H 2.941592 2.074019 1.098765 2.941686 3.936877 7 H 3.065702 2.072092 1.097953 3.066136 3.851898 8 H 2.212426 3.241551 3.209098 1.077293 2.689226 9 O 2.264704 2.295928 1.424487 1.393123 3.241995 10 C 2.317303 3.030384 3.863513 3.026336 2.528075 11 H 2.720810 3.186925 4.285603 3.767286 2.631236 12 C 3.025049 3.929054 3.861708 2.314574 3.704367 13 H 3.766092 4.622642 4.283659 2.718331 4.479388 14 C 2.879335 3.987763 4.709228 3.200299 2.896152 15 H 3.493409 4.656726 5.547356 3.956742 3.170584 16 C 3.200524 4.373931 4.708838 2.878167 3.488787 17 H 3.956707 5.233783 5.546748 3.492087 4.091581 18 C 2.848627 3.083059 3.436628 3.205674 3.506784 19 H 3.897711 4.072143 4.432585 4.284815 4.447015 20 H 2.789882 2.506265 2.830379 3.327061 3.524449 21 C 3.205845 3.616838 3.436361 2.847795 4.060454 22 H 4.284856 4.671772 4.432794 3.896545 5.090395 23 H 3.327938 3.423273 2.830729 2.790322 4.335190 6 7 8 9 10 6 H 0.000000 7 H 1.800156 0.000000 8 H 3.936950 3.851383 0.000000 9 O 2.074059 2.072108 2.081999 0.000000 10 C 3.922649 4.879555 3.706327 3.930736 0.000000 11 H 4.366431 5.195146 4.480894 4.624278 1.089065 12 C 3.921304 4.877714 2.527314 3.028410 2.729542 13 H 4.364936 5.193123 2.630579 3.184754 3.812317 14 C 4.898753 5.723532 3.489635 4.374186 1.386398 15 H 5.834782 6.500137 4.092434 5.234227 2.151317 16 C 4.898497 5.723118 2.896474 3.987228 2.401115 17 H 5.834373 6.499471 3.170554 4.655952 3.379552 18 C 3.090147 4.504765 4.061357 3.617105 1.515111 19 H 3.932963 5.472127 5.091694 4.671742 2.125012 20 H 2.347080 3.806319 4.334991 3.422897 2.145470 21 C 3.089993 4.504539 3.507492 3.082805 2.559124 22 H 3.933590 5.472439 4.447235 4.071993 3.278060 23 H 2.347190 3.806705 3.526174 2.507007 3.326584 11 12 13 14 15 11 H 0.000000 12 C 3.812170 0.000000 13 H 4.889878 1.089075 0.000000 14 C 2.140825 2.400989 3.386300 0.000000 15 H 2.468825 3.379445 4.273604 1.088318 0.000000 16 C 3.386385 1.386562 2.140862 1.407827 2.165107 17 H 4.273632 2.151550 2.469014 2.165129 2.488456 18 C 2.214657 2.559273 3.539097 2.516838 3.490409 19 H 2.574565 3.279200 4.218839 2.989624 3.845680 20 H 2.487518 3.325896 4.214114 3.381909 4.285075 21 C 3.539054 1.515226 2.214603 2.920110 4.007396 22 H 4.218083 2.124944 2.574270 3.484817 4.523285 23 H 4.214786 2.145572 2.487470 3.843367 4.924908 16 17 18 19 20 16 C 0.000000 17 H 1.088303 0.000000 18 C 2.920464 4.007739 0.000000 19 H 3.486323 4.524893 1.098904 0.000000 20 H 3.843118 4.924597 1.095541 1.748817 0.000000 21 C 2.516688 3.490292 1.558417 2.183290 2.211097 22 H 2.988309 3.844339 2.183297 2.283860 2.909779 23 H 3.382202 4.285387 2.211043 2.908860 2.366924 21 22 23 21 C 0.000000 22 H 1.098883 0.000000 23 H 1.095511 1.748852 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 -0.758687 0.693536 -0.972228 2 8 0 -1.815781 1.148039 -0.187398 3 6 0 -2.403260 0.000761 0.419276 4 6 0 -0.758303 -0.695431 -0.970459 5 1 0 -0.505158 1.343042 -1.793376 6 1 0 -2.197383 0.001998 1.498581 7 1 0 -3.486889 0.000803 0.242500 8 1 0 -0.506507 -1.346183 -1.791240 9 8 0 -1.816120 -1.147888 -0.184905 10 6 0 1.195227 1.364825 0.077288 11 1 0 1.090203 2.444914 -0.014582 12 6 0 1.192942 -1.364715 0.079281 13 1 0 1.087274 -2.444961 -0.010089 14 6 0 2.110150 0.702601 -0.726749 15 1 0 2.650427 1.241936 -1.502413 16 6 0 2.109406 -0.705226 -0.725531 17 1 0 2.649089 -1.246518 -1.500223 18 6 0 0.791900 0.780679 1.415818 19 1 0 1.506183 1.143908 2.167785 20 1 0 -0.181866 1.185483 1.712676 21 6 0 0.791506 -0.777737 1.417270 22 1 0 1.506637 -1.139951 2.168890 23 1 0 -0.182077 -1.181438 1.716111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099346 1.0128811 0.9487587 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 650.5413880997 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000603 -0.000187 0.000143 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488650293 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 0.000065111 0.000043011 0.000037595 2 8 -0.000032693 -0.000056529 0.000018327 3 6 0.000044828 -0.000004190 -0.000037713 4 6 -0.000057686 -0.000032377 -0.000002991 5 1 -0.000019638 0.000002060 -0.000013391 6 1 0.000018863 0.000000164 -0.000004318 7 1 0.000001051 -0.000004691 0.000000346 8 1 0.000010141 -0.000003167 0.000012551 9 8 -0.000006144 0.000052457 0.000026087 10 6 -0.000051392 -0.000003790 -0.000018030 11 1 0.000014648 0.000002857 0.000001697 12 6 0.000026284 0.000019509 0.000004372 13 1 -0.000008728 0.000002179 -0.000011953 14 6 0.000033806 -0.000018748 -0.000011314 15 1 -0.000001108 -0.000002049 -0.000003186 16 6 -0.000028612 0.000008942 0.000001779 17 1 -0.000004708 -0.000000042 -0.000006271 18 6 0.000010620 0.000003987 0.000023435 19 1 -0.000001618 -0.000001522 -0.000001422 20 1 -0.000005667 0.000005449 -0.000011178 21 6 0.000009909 -0.000007043 -0.000002687 22 1 0.000000566 0.000000407 0.000000609 23 1 -0.000017832 -0.000006877 -0.000002345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065111 RMS 0.000021924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050125 RMS 0.000007734 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04014 0.00051 0.00115 0.00203 0.00371 Eigenvalues --- 0.00521 0.01369 0.01429 0.01474 0.01493 Eigenvalues --- 0.01799 0.01977 0.02287 0.02348 0.02507 Eigenvalues --- 0.02899 0.03106 0.03308 0.03313 0.03722 Eigenvalues --- 0.04102 0.04287 0.04726 0.04990 0.05276 Eigenvalues --- 0.05289 0.05451 0.05472 0.06143 0.06467 Eigenvalues --- 0.08235 0.08306 0.08872 0.09318 0.11169 Eigenvalues --- 0.11769 0.12147 0.12712 0.15481 0.16201 Eigenvalues --- 0.16891 0.18877 0.23033 0.23891 0.25505 Eigenvalues --- 0.26014 0.27535 0.28220 0.29804 0.30402 Eigenvalues --- 0.30990 0.32067 0.33294 0.33989 0.35183 Eigenvalues --- 0.35203 0.36061 0.36166 0.38823 0.38943 Eigenvalues --- 0.40696 0.40963 0.43201 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 -0.56770 -0.56184 -0.17254 0.17049 0.14838 D2 R2 D10 D9 D69 1 -0.14638 0.13264 -0.11775 0.11538 -0.10610 RFO step: Lambda0=1.369066800D-08 Lambda=-4.47228345D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091016 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63207 -0.00001 0.00000 0.00067 0.00067 2.63274 R2 2.62477 0.00001 0.00000 0.00000 0.00000 2.62477 R3 2.03567 0.00001 0.00000 0.00016 0.00016 2.03582 R4 4.37907 -0.00002 0.00000 -0.00626 -0.00626 4.37280 R5 2.69207 -0.00004 0.00000 -0.00036 -0.00036 2.69171 R6 2.07637 -0.00001 0.00000 -0.00002 -0.00002 2.07634 R7 2.07483 0.00000 0.00000 0.00002 0.00002 2.07486 R8 2.69189 -0.00005 0.00000 0.00008 0.00008 2.69197 R9 2.03579 0.00000 0.00000 -0.00016 -0.00016 2.03563 R10 2.63262 -0.00002 0.00000 -0.00074 -0.00074 2.63188 R11 4.37391 -0.00001 0.00000 0.00658 0.00658 4.38049 R12 4.43534 0.00000 0.00000 0.00130 0.00130 4.43664 R13 4.43555 -0.00001 0.00000 0.00107 0.00107 4.43662 R14 2.05803 0.00000 0.00000 0.00003 0.00003 2.05806 R15 2.61991 0.00002 0.00000 0.00037 0.00037 2.62028 R16 2.86315 0.00001 0.00000 0.00028 0.00028 2.86342 R17 2.05805 0.00000 0.00000 -0.00002 -0.00002 2.05803 R18 2.62022 -0.00001 0.00000 -0.00043 -0.00043 2.61980 R19 2.86336 -0.00001 0.00000 -0.00027 -0.00027 2.86309 R20 2.05662 0.00000 0.00000 -0.00004 -0.00004 2.05659 R21 2.66041 -0.00001 0.00000 0.00000 0.00000 2.66041 R22 2.05659 0.00000 0.00000 0.00004 0.00004 2.05663 R23 2.07663 0.00000 0.00000 -0.00006 -0.00006 2.07657 R24 2.07027 0.00000 0.00000 -0.00005 -0.00005 2.07022 R25 2.94498 0.00000 0.00000 0.00003 0.00003 2.94501 R26 2.07659 0.00000 0.00000 0.00005 0.00005 2.07664 R27 2.07022 0.00001 0.00000 0.00010 0.00010 2.07032 A1 1.90266 -0.00002 0.00000 -0.00073 -0.00073 1.90193 A2 1.99479 0.00001 0.00000 -0.00067 -0.00068 1.99411 A3 1.86524 0.00002 0.00000 0.00038 0.00038 1.86562 A4 2.21911 0.00000 0.00000 -0.00101 -0.00102 2.21810 A5 1.86385 0.00000 0.00000 0.00143 0.00143 1.86528 A6 1.54292 0.00000 0.00000 0.00206 0.00206 1.54498 A7 1.86518 0.00001 0.00000 0.00017 0.00017 1.86535 A8 1.91787 0.00000 0.00000 0.00019 0.00019 1.91806 A9 1.91602 0.00000 0.00000 0.00018 0.00018 1.91620 A10 1.87423 0.00001 0.00000 0.00005 0.00005 1.87428 A11 1.92099 0.00000 0.00000 0.00000 0.00000 1.92099 A12 1.91804 0.00000 0.00000 -0.00025 -0.00025 1.91779 A13 1.91616 -0.00001 0.00000 -0.00017 -0.00017 1.91599 A14 2.21825 0.00000 0.00000 0.00117 0.00117 2.21942 A15 1.90211 0.00000 0.00000 0.00069 0.00069 1.90280 A16 1.86499 -0.00001 0.00000 -0.00146 -0.00146 1.86354 A17 1.99424 0.00000 0.00000 0.00071 0.00070 1.99495 A18 1.54463 -0.00001 0.00000 -0.00226 -0.00226 1.54236 A19 1.86551 0.00001 0.00000 -0.00034 -0.00034 1.86517 A20 1.82458 0.00000 0.00000 0.00006 0.00006 1.82464 A21 1.82487 0.00000 0.00000 -0.00054 -0.00054 1.82433 A22 1.05695 0.00001 0.00000 -0.00030 -0.00030 1.05664 A23 1.86528 0.00000 0.00000 -0.00009 -0.00009 1.86519 A24 1.73937 0.00000 0.00000 0.00002 0.00002 1.73940 A25 1.72684 0.00000 0.00000 0.00125 0.00125 1.72809 A26 1.63481 0.00000 0.00000 0.00139 0.00139 1.63620 A27 2.08110 0.00000 0.00000 -0.00027 -0.00027 2.08082 A28 2.01664 0.00000 0.00000 -0.00029 -0.00029 2.01635 A29 2.09887 0.00000 0.00000 -0.00061 -0.00061 2.09826 A30 1.73940 -0.00001 0.00000 -0.00013 -0.00013 1.73927 A31 1.72787 0.00000 0.00000 -0.00133 -0.00133 1.72654 A32 1.63596 0.00000 0.00000 -0.00140 -0.00140 1.63456 A33 2.08091 0.00000 0.00000 0.00023 0.00023 2.08113 A34 2.01640 0.00000 0.00000 0.00033 0.00033 2.01673 A35 2.09833 0.00001 0.00000 0.00072 0.00071 2.09904 A36 2.09929 0.00001 0.00000 0.00020 0.00020 2.09949 A37 2.06782 -0.00001 0.00000 -0.00047 -0.00047 2.06735 A38 2.09030 0.00000 0.00000 0.00007 0.00007 2.09037 A39 2.06744 0.00001 0.00000 0.00047 0.00047 2.06791 A40 2.09946 0.00000 0.00000 -0.00021 -0.00021 2.09925 A41 2.09035 0.00000 0.00000 -0.00007 -0.00007 2.09028 A42 1.87976 0.00000 0.00000 -0.00023 -0.00023 1.87953 A43 1.91085 -0.00001 0.00000 0.00004 0.00004 1.91090 A44 1.96756 0.00000 0.00000 0.00006 0.00006 1.96762 A45 1.84439 0.00000 0.00000 0.00014 0.00014 1.84452 A46 1.90717 0.00000 0.00000 0.00004 0.00004 1.90721 A47 1.94876 0.00000 0.00000 -0.00005 -0.00005 1.94870 A48 2.15585 -0.00001 0.00000 -0.00025 -0.00025 2.15560 A49 1.96763 0.00000 0.00000 -0.00009 -0.00009 1.96754 A50 1.87955 0.00000 0.00000 0.00024 0.00024 1.87979 A51 1.91089 -0.00001 0.00000 0.00001 0.00001 1.91090 A52 1.90720 0.00000 0.00000 -0.00005 -0.00005 1.90715 A53 1.94871 0.00000 0.00000 0.00004 0.00004 1.94875 A54 1.84450 0.00000 0.00000 -0.00016 -0.00016 1.84435 A55 2.15551 -0.00001 0.00000 0.00045 0.00045 2.15597 D1 0.09933 0.00000 0.00000 0.00116 0.00115 0.10049 D2 2.69817 -0.00001 0.00000 -0.00267 -0.00267 2.69550 D3 -1.90910 0.00000 0.00000 -0.00035 -0.00035 -1.90944 D4 2.50703 0.00000 0.00000 0.00273 0.00274 2.50977 D5 0.00070 -0.00001 0.00000 -0.00179 -0.00179 -0.00108 D6 -2.00927 -0.00001 0.00000 -0.00096 -0.00096 -2.01023 D7 -0.00277 0.00002 0.00000 0.00704 0.00704 0.00427 D8 -2.50910 0.00001 0.00000 0.00252 0.00251 -2.50658 D9 1.76412 0.00000 0.00000 0.00334 0.00334 1.76746 D10 -1.76683 0.00001 0.00000 0.00356 0.00356 -1.76327 D11 2.01003 0.00000 0.00000 -0.00096 -0.00096 2.00907 D12 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D13 -1.13531 -0.00001 0.00000 0.00043 0.00043 -1.13488 D14 3.02045 -0.00001 0.00000 0.00034 0.00034 3.02078 D15 0.90139 -0.00001 0.00000 0.00044 0.00044 0.90183 D16 3.11353 0.00000 0.00000 0.00039 0.00039 3.11392 D17 0.98610 0.00000 0.00000 0.00030 0.00030 0.98640 D18 -1.13296 0.00000 0.00000 0.00040 0.00040 -1.13255 D19 0.87071 0.00000 0.00000 0.00042 0.00042 0.87113 D20 -1.25672 0.00000 0.00000 0.00033 0.00033 -1.25639 D21 2.90741 0.00000 0.00000 0.00044 0.00044 2.90785 D22 1.92599 0.00000 0.00000 -0.00027 -0.00027 1.92572 D23 -2.24213 0.00000 0.00000 -0.00004 -0.00004 -2.24217 D24 -0.15972 0.00000 0.00000 -0.00012 -0.00012 -0.15983 D25 -0.48147 0.00000 0.00000 -0.00013 -0.00013 -0.48161 D26 -1.57733 -0.00001 0.00000 0.00026 0.00026 -1.57707 D27 -2.59355 0.00000 0.00000 -0.00048 -0.00048 -2.59403 D28 2.59378 -0.00001 0.00000 -0.00008 -0.00008 2.59369 D29 1.57727 0.00001 0.00000 -0.00010 -0.00010 1.57717 D30 0.48142 0.00000 0.00000 0.00029 0.00029 0.48171 D31 0.16015 0.00000 0.00000 -0.00098 -0.00098 0.15917 D32 -1.92545 0.00000 0.00000 -0.00110 -0.00110 -1.92655 D33 2.24247 0.00000 0.00000 -0.00083 -0.00083 2.24164 D34 -0.10046 0.00001 0.00000 0.00170 0.00170 -0.09876 D35 -2.69619 0.00000 0.00000 -0.00237 -0.00237 -2.69856 D36 1.90918 0.00000 0.00000 0.00016 0.00016 1.90933 D37 -3.11388 0.00000 0.00000 0.00045 0.00045 -3.11343 D38 -0.98634 0.00000 0.00000 0.00025 0.00025 -0.98608 D39 1.13260 0.00001 0.00000 0.00044 0.00044 1.13304 D40 -0.87113 0.00000 0.00000 0.00056 0.00056 -0.87056 D41 1.25642 0.00000 0.00000 0.00037 0.00037 1.25679 D42 -2.90784 0.00001 0.00000 0.00056 0.00056 -2.90728 D43 1.13490 0.00001 0.00000 0.00054 0.00054 1.13544 D44 -3.02074 0.00000 0.00000 0.00034 0.00034 -3.02040 D45 -0.90181 0.00001 0.00000 0.00053 0.00053 -0.90128 D46 -1.27051 0.00000 0.00000 0.00188 0.00188 -1.26864 D47 0.45264 0.00000 0.00000 0.00116 0.00116 0.45380 D48 1.26918 0.00000 0.00000 0.00116 0.00116 1.27034 D49 -0.45349 0.00000 0.00000 0.00085 0.00086 -0.45264 D50 1.76065 0.00000 0.00000 -0.00124 -0.00124 1.75941 D51 -1.13844 0.00000 0.00000 -0.00034 -0.00034 -1.13877 D52 -0.09676 -0.00001 0.00000 -0.00197 -0.00197 -0.09873 D53 -2.99585 0.00000 0.00000 -0.00106 -0.00106 -2.99691 D54 -2.78421 0.00000 0.00000 0.00102 0.00102 -2.78320 D55 0.59989 0.00000 0.00000 0.00192 0.00192 0.60181 D56 -2.95549 0.00000 0.00000 -0.00050 -0.00050 -2.95599 D57 -0.95810 0.00000 0.00000 -0.00044 -0.00044 -0.95854 D58 1.22243 0.00000 0.00000 -0.00044 -0.00044 1.22199 D59 -1.16598 0.00000 0.00000 0.00017 0.00017 -1.16580 D60 0.83142 0.00001 0.00000 0.00023 0.00023 0.83165 D61 3.01195 0.00001 0.00000 0.00024 0.00024 3.01218 D62 1.53746 0.00000 0.00000 -0.00270 -0.00270 1.53476 D63 -2.74833 0.00000 0.00000 -0.00264 -0.00264 -2.75097 D64 -0.56781 0.00000 0.00000 -0.00263 -0.00263 -0.57044 D65 1.13871 0.00001 0.00000 -0.00025 -0.00025 1.13846 D66 -1.75968 0.00000 0.00000 -0.00111 -0.00111 -1.76079 D67 2.99673 0.00000 0.00000 -0.00116 -0.00116 2.99557 D68 0.09834 0.00000 0.00000 -0.00202 -0.00202 0.09632 D69 -0.60147 0.00000 0.00000 0.00205 0.00205 -0.59942 D70 2.78332 0.00000 0.00000 0.00119 0.00119 2.78452 D71 -1.22200 0.00000 0.00000 -0.00048 -0.00048 -1.22248 D72 2.95598 0.00000 0.00000 -0.00053 -0.00053 2.95545 D73 0.95854 0.00000 0.00000 -0.00048 -0.00048 0.95806 D74 -3.01208 0.00000 0.00000 0.00031 0.00031 -3.01177 D75 1.16590 0.00000 0.00000 0.00026 0.00026 1.16616 D76 -0.83154 0.00000 0.00000 0.00031 0.00031 -0.83123 D77 0.57004 0.00000 0.00000 -0.00276 -0.00276 0.56728 D78 -1.53517 0.00000 0.00000 -0.00281 -0.00281 -1.53797 D79 2.75058 0.00000 0.00000 -0.00275 -0.00275 2.74783 D80 0.00068 -0.00001 0.00000 -0.00175 -0.00175 -0.00107 D81 2.90037 0.00000 0.00000 -0.00092 -0.00092 2.89945 D82 -2.89969 0.00000 0.00000 -0.00087 -0.00087 -2.90056 D83 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D84 1.77350 0.00000 0.00000 -0.00238 -0.00238 1.77112 D85 -2.48965 0.00000 0.00000 -0.00255 -0.00255 -2.49220 D86 -0.41789 0.00000 0.00000 -0.00245 -0.00245 -0.42034 D87 -0.00121 0.00000 0.00000 0.00288 0.00288 0.00167 D88 2.08810 0.00000 0.00000 0.00309 0.00309 2.09119 D89 -2.16097 0.00001 0.00000 0.00290 0.00290 -2.15807 D90 -2.09071 0.00000 0.00000 0.00310 0.00310 -2.08760 D91 -0.00140 0.00000 0.00000 0.00331 0.00331 0.00191 D92 2.03271 0.00000 0.00000 0.00312 0.00312 2.03583 D93 2.15850 -0.00001 0.00000 0.00294 0.00294 2.16144 D94 -2.03538 0.00000 0.00000 0.00315 0.00315 -2.03223 D95 -0.00127 0.00000 0.00000 0.00296 0.00296 0.00169 D96 -1.77165 0.00000 0.00000 -0.00202 -0.00202 -1.77367 D97 0.41981 0.00000 0.00000 -0.00209 -0.00209 0.41772 D98 2.49165 0.00000 0.00000 -0.00222 -0.00222 2.48944 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003685 0.001800 NO RMS Displacement 0.000910 0.001200 YES Predicted change in Energy=-2.167711D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739369 0.694903 -0.998224 2 8 0 -1.823075 1.148336 -0.249262 3 6 0 -2.430862 0.000470 0.335450 4 6 0 -0.740495 -0.694062 -0.998949 5 1 0 -0.460140 1.344759 -1.810821 6 1 0 -2.261955 0.000061 1.421142 7 1 0 -3.507837 0.000578 0.121783 8 1 0 -0.459163 -1.344593 -1.810144 9 8 0 -1.823451 -1.147517 -0.249755 10 6 0 1.175093 1.364388 0.115854 11 1 0 1.072837 2.444590 0.022031 12 6 0 1.177338 -1.365138 0.116829 13 1 0 1.075097 -2.445263 0.022317 14 6 0 2.118217 0.704053 -0.656877 15 1 0 2.683777 1.244505 -1.413480 16 6 0 2.118710 -0.703774 -0.656699 17 1 0 2.684661 -1.243948 -1.413242 18 6 0 0.728878 0.778798 1.440235 19 1 0 1.418526 1.141590 2.215021 20 1 0 -0.254075 1.183003 1.705893 21 6 0 0.728915 -0.779637 1.440304 22 1 0 1.417132 -1.142282 2.216478 23 1 0 -0.254491 -1.183936 1.704339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.393185 0.000000 3 C 2.263199 1.424391 0.000000 4 C 1.388966 2.264607 2.262816 0.000000 5 H 1.077310 2.081980 3.208947 2.212358 0.000000 6 H 2.941837 2.073982 1.098753 2.941681 3.937047 7 H 3.066092 2.072064 1.097966 3.065411 3.851005 8 H 2.212979 3.242115 3.209418 1.077207 2.689353 9 O 2.264940 2.295854 1.424531 1.392733 3.241448 10 C 2.313989 3.028036 3.861529 3.024811 2.527143 11 H 2.717795 3.184365 4.283440 3.765861 2.630398 12 C 3.026694 3.931164 3.864167 2.318057 3.706847 13 H 3.767551 4.624621 4.286189 2.721409 4.481252 14 C 2.877916 3.987145 4.708913 3.200622 2.896553 15 H 3.491766 4.655789 5.546703 3.956706 3.170512 16 C 3.200242 4.374241 4.709451 2.879633 3.489836 17 H 3.956686 5.234268 5.547529 3.493667 4.092585 18 C 2.847607 3.082762 3.436612 3.205931 3.507627 19 H 3.896278 4.071942 4.433140 4.284927 4.447255 20 H 2.790340 2.507108 2.831060 3.328085 3.526459 21 C 3.205704 3.617232 3.437071 2.848937 4.061616 22 H 4.284863 4.671804 4.432969 3.898106 5.092020 23 H 3.327009 3.422938 2.830771 2.789972 4.335083 6 7 8 9 10 6 H 0.000000 7 H 1.800155 0.000000 8 H 3.936923 3.851784 0.000000 9 O 2.073914 2.072033 2.082050 0.000000 10 C 3.921538 4.877484 3.703895 3.928690 0.000000 11 H 4.365096 5.192853 4.479039 4.622292 1.089080 12 C 3.923485 4.880171 2.528197 3.030920 2.729527 13 H 4.367178 5.195702 2.631224 3.187436 3.812111 14 C 4.898946 5.723083 3.488533 4.373878 1.386592 15 H 5.834722 6.499267 4.091313 5.233653 2.151595 16 C 4.899289 5.723651 2.895947 3.987875 2.400946 17 H 5.835263 6.500168 3.170377 4.656831 3.379401 18 C 3.090611 4.504853 4.060196 3.616786 1.515258 19 H 3.934371 5.472898 5.090067 4.671782 2.124947 20 H 2.347768 3.807165 4.335126 3.423277 2.145611 21 C 3.090890 4.505253 3.506581 3.083214 2.559313 22 H 3.933598 5.472587 4.446920 4.072311 3.279420 23 H 2.347757 3.806812 3.524101 2.506281 3.325801 11 12 13 14 15 11 H 0.000000 12 C 3.812339 0.000000 13 H 4.889854 1.089063 0.000000 14 C 2.140842 2.401130 3.386384 0.000000 15 H 2.469013 3.379562 4.273611 1.088299 0.000000 16 C 3.386254 1.386337 2.140789 1.407827 2.165134 17 H 4.273558 2.151239 2.468741 2.165100 2.488453 18 C 2.214604 2.559097 3.539058 2.516690 3.490301 19 H 2.574202 3.277845 4.217987 2.988111 3.844148 20 H 2.487506 3.326724 4.214908 3.382285 4.285470 21 C 3.539126 1.515084 2.214687 2.920558 4.007832 22 H 4.218979 2.125016 2.574702 3.486638 4.525233 23 H 4.214043 2.145496 2.487559 3.843122 4.924585 16 17 18 19 20 16 C 0.000000 17 H 1.088323 0.000000 18 C 2.920066 4.007358 0.000000 19 H 3.484595 4.523073 1.098875 0.000000 20 H 3.843421 4.924964 1.095516 1.748863 0.000000 21 C 2.516884 3.490451 1.558434 2.183315 2.211055 22 H 2.989925 3.846016 2.183299 2.283873 2.908708 23 H 3.381884 4.285035 2.211129 2.909958 2.366940 21 22 23 21 C 0.000000 22 H 1.098909 0.000000 23 H 1.095564 1.748813 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 -0.758251 0.695880 -0.969973 2 8 0 -1.816216 1.147807 -0.184201 3 6 0 -2.403450 -0.001129 0.419118 4 6 0 -0.758853 -0.693083 -0.972585 5 1 0 -0.506890 1.346974 -1.790638 6 1 0 -2.197961 -0.002953 1.498483 7 1 0 -3.487028 -0.001204 0.241955 8 1 0 -0.504828 -1.342376 -1.793722 9 8 0 -1.815701 -1.148044 -0.187864 10 6 0 1.192490 1.364681 0.079722 11 1 0 1.086696 2.444965 -0.009096 12 6 0 1.195845 -1.364842 0.076837 13 1 0 1.090896 -2.444882 -0.015664 14 6 0 2.109232 0.705824 -0.725343 15 1 0 2.648695 1.247563 -1.499871 16 6 0 2.110286 -0.702001 -0.727134 17 1 0 2.650569 -1.240887 -1.503112 18 6 0 0.791502 0.777078 1.417608 19 1 0 1.506787 1.139111 2.169156 20 1 0 -0.182076 1.180484 1.716881 21 6 0 0.792157 -0.781355 1.415515 22 1 0 1.506346 -1.144761 2.167494 23 1 0 -0.181608 -1.186451 1.712060 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9099626 1.0128331 0.9487191 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 650.5384134342 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001248 -0.000012 -0.000297 Ang= -0.15 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) = -500.488650168 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000095116 0.000007549 -0.000026276 2 8 0.000014719 -0.000009405 0.000012811 3 6 0.000010618 0.000007511 -0.000002927 4 6 0.000103624 -0.000024969 0.000037578 5 1 0.000020389 0.000000601 0.000019769 6 1 0.000015638 0.000000008 0.000007896 7 1 0.000000003 0.000007685 0.000004466 8 1 -0.000026962 0.000000344 -0.000021967 9 8 -0.000027375 0.000016504 -0.000000792 10 6 0.000053060 -0.000014249 0.000015360 11 1 -0.000016247 -0.000003749 -0.000012659 12 6 -0.000072183 -0.000012724 -0.000018364 13 1 0.000021925 -0.000004638 0.000008942 14 6 -0.000047914 0.000001548 0.000008382 15 1 -0.000005645 0.000000942 -0.000006748 16 6 0.000053514 0.000014950 -0.000015492 17 1 0.000000279 0.000002226 -0.000001573 18 6 0.000003294 0.000003028 -0.000013995 19 1 0.000002875 0.000000139 0.000000619 20 1 -0.000015262 0.000003764 -0.000003155 21 6 0.000004738 0.000002737 0.000030227 22 1 -0.000001998 0.000001813 -0.000001508 23 1 0.000004029 -0.000001615 -0.000020593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103624 RMS 0.000025333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035489 RMS 0.000006919 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03951 0.00064 0.00116 0.00208 0.00468 Eigenvalues --- 0.00523 0.01369 0.01419 0.01470 0.01493 Eigenvalues --- 0.01789 0.01986 0.02298 0.02346 0.02524 Eigenvalues --- 0.02897 0.03113 0.03309 0.03331 0.03727 Eigenvalues --- 0.04105 0.04287 0.04727 0.04985 0.05276 Eigenvalues --- 0.05289 0.05452 0.05467 0.06135 0.06467 Eigenvalues --- 0.08236 0.08309 0.08873 0.09324 0.11173 Eigenvalues --- 0.11769 0.12153 0.12716 0.15490 0.16204 Eigenvalues --- 0.16893 0.18885 0.23043 0.23898 0.25517 Eigenvalues --- 0.26013 0.27536 0.28221 0.29804 0.30402 Eigenvalues --- 0.30989 0.32068 0.33295 0.33993 0.35183 Eigenvalues --- 0.35203 0.36062 0.36166 0.38828 0.38943 Eigenvalues --- 0.40725 0.40964 0.43202 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56477 -0.56349 0.17217 -0.17177 -0.14942 D35 R2 D9 D10 D55 1 0.14895 0.13213 0.11652 -0.11614 0.10611 RFO step: Lambda0=2.615525525D-09 Lambda=-5.38638569D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092747 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 -0.00001 0.00000 -0.00043 -0.00043 2.63231 R2 2.62477 0.00001 0.00000 0.00003 0.00003 2.62480 R3 2.03582 -0.00001 0.00000 -0.00010 -0.00010 2.03572 R4 4.37280 0.00000 0.00000 0.00441 0.00441 4.37721 R5 2.69171 -0.00002 0.00000 0.00009 0.00009 2.69180 R6 2.07634 0.00000 0.00000 0.00005 0.00005 2.07639 R7 2.07486 0.00000 0.00000 -0.00006 -0.00006 2.07479 R8 2.69197 0.00000 0.00000 -0.00021 -0.00021 2.69176 R9 2.03563 0.00001 0.00000 0.00009 0.00009 2.03572 R10 2.63188 0.00001 0.00000 0.00043 0.00043 2.63232 R11 4.38049 -0.00001 0.00000 -0.00413 -0.00413 4.37636 R12 4.43664 -0.00001 0.00000 -0.00618 -0.00618 4.43046 R13 4.43662 0.00000 0.00000 -0.00534 -0.00533 4.43128 R14 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R15 2.62028 -0.00003 0.00000 -0.00025 -0.00025 2.62003 R16 2.86342 -0.00001 0.00000 -0.00015 -0.00015 2.86327 R17 2.05803 0.00000 0.00000 0.00001 0.00001 2.05804 R18 2.61980 0.00004 0.00000 0.00022 0.00022 2.62002 R19 2.86309 0.00001 0.00000 0.00019 0.00019 2.86328 R20 2.05659 0.00000 0.00000 0.00002 0.00002 2.05661 R21 2.66041 0.00000 0.00000 0.00000 0.00000 2.66041 R22 2.05663 0.00000 0.00000 -0.00002 -0.00002 2.05661 R23 2.07657 0.00000 0.00000 0.00002 0.00002 2.07660 R24 2.07022 0.00000 0.00000 0.00004 0.00004 2.07026 R25 2.94501 0.00000 0.00000 0.00001 0.00001 2.94502 R26 2.07664 0.00000 0.00000 -0.00004 -0.00004 2.07660 R27 2.07032 0.00000 0.00000 -0.00004 -0.00004 2.07027 A1 1.90193 0.00001 0.00000 0.00037 0.00037 1.90230 A2 1.99411 0.00000 0.00000 0.00039 0.00039 1.99449 A3 1.86562 0.00000 0.00000 -0.00009 -0.00009 1.86553 A4 2.21810 0.00000 0.00000 0.00071 0.00071 2.21881 A5 1.86528 -0.00001 0.00000 -0.00093 -0.00093 1.86435 A6 1.54498 -0.00001 0.00000 -0.00129 -0.00129 1.54369 A7 1.86535 0.00000 0.00000 -0.00018 -0.00018 1.86517 A8 1.91806 0.00000 0.00000 -0.00013 -0.00013 1.91792 A9 1.91620 0.00000 0.00000 -0.00011 -0.00011 1.91610 A10 1.87428 0.00000 0.00000 -0.00007 -0.00007 1.87420 A11 1.92099 0.00000 0.00000 0.00007 0.00006 1.92105 A12 1.91779 0.00000 0.00000 0.00013 0.00013 1.91793 A13 1.91599 0.00000 0.00000 0.00011 0.00011 1.91610 A14 2.21942 0.00000 0.00000 -0.00068 -0.00068 2.21873 A15 1.90280 -0.00002 0.00000 -0.00047 -0.00047 1.90233 A16 1.86354 0.00001 0.00000 0.00091 0.00091 1.86445 A17 1.99495 0.00001 0.00000 -0.00047 -0.00047 1.99447 A18 1.54236 0.00001 0.00000 0.00142 0.00142 1.54378 A19 1.86517 0.00001 0.00000 0.00026 0.00026 1.86543 A20 1.82464 0.00000 0.00000 0.00100 0.00100 1.82564 A21 1.82433 0.00000 0.00000 0.00164 0.00164 1.82597 A22 1.05664 0.00000 0.00000 0.00157 0.00157 1.05821 A23 1.86519 0.00000 0.00000 -0.00003 -0.00003 1.86516 A24 1.73940 -0.00001 0.00000 0.00011 0.00011 1.73951 A25 1.72809 0.00000 0.00000 -0.00081 -0.00081 1.72728 A26 1.63620 0.00000 0.00000 -0.00114 -0.00114 1.63506 A27 2.08082 0.00000 0.00000 0.00012 0.00012 2.08094 A28 2.01635 0.00000 0.00000 0.00018 0.00018 2.01653 A29 2.09826 0.00001 0.00000 0.00052 0.00052 2.09877 A30 1.73927 0.00001 0.00000 0.00001 0.00001 1.73928 A31 1.72654 0.00000 0.00000 0.00086 0.00086 1.72741 A32 1.63456 0.00000 0.00000 0.00089 0.00089 1.63545 A33 2.08113 0.00000 0.00000 -0.00015 -0.00015 2.08098 A34 2.01673 0.00000 0.00000 -0.00021 -0.00021 2.01652 A35 2.09904 0.00000 0.00000 -0.00043 -0.00043 2.09861 A36 2.09949 -0.00001 0.00000 -0.00014 -0.00014 2.09936 A37 2.06735 0.00002 0.00000 0.00031 0.00031 2.06766 A38 2.09037 -0.00001 0.00000 -0.00004 -0.00004 2.09032 A39 2.06791 -0.00002 0.00000 -0.00029 -0.00029 2.06762 A40 2.09925 0.00001 0.00000 0.00013 0.00013 2.09938 A41 2.09028 0.00001 0.00000 0.00004 0.00004 2.09032 A42 1.87953 0.00000 0.00000 0.00027 0.00027 1.87980 A43 1.91090 0.00000 0.00000 -0.00021 -0.00021 1.91069 A44 1.96762 0.00000 0.00000 -0.00006 -0.00006 1.96756 A45 1.84452 0.00000 0.00000 -0.00007 -0.00007 1.84445 A46 1.90721 0.00000 0.00000 -0.00002 -0.00002 1.90719 A47 1.94870 0.00000 0.00000 0.00010 0.00010 1.94880 A48 2.15560 0.00000 0.00000 -0.00012 -0.00012 2.15549 A49 1.96754 0.00000 0.00000 0.00007 0.00007 1.96761 A50 1.87979 0.00000 0.00000 -0.00015 -0.00015 1.87964 A51 1.91090 0.00000 0.00000 -0.00007 -0.00007 1.91083 A52 1.90715 0.00000 0.00000 0.00002 0.00002 1.90717 A53 1.94875 0.00000 0.00000 0.00001 0.00000 1.94876 A54 1.84435 0.00000 0.00000 0.00013 0.00013 1.84447 A55 2.15597 0.00000 0.00000 -0.00093 -0.00093 2.15504 D1 0.10049 -0.00001 0.00000 0.00039 0.00039 0.10088 D2 2.69550 0.00001 0.00000 0.00273 0.00273 2.69824 D3 -1.90944 0.00000 0.00000 0.00134 0.00134 -1.90811 D4 2.50977 -0.00001 0.00000 -0.00181 -0.00181 2.50796 D5 -0.00108 0.00001 0.00000 0.00108 0.00108 0.00000 D6 -2.01023 0.00001 0.00000 0.00053 0.00053 -2.00969 D7 0.00427 -0.00002 0.00000 -0.00438 -0.00438 -0.00011 D8 -2.50658 0.00000 0.00000 -0.00149 -0.00149 -2.50807 D9 1.76746 -0.00001 0.00000 -0.00204 -0.00204 1.76542 D10 -1.76327 -0.00001 0.00000 -0.00221 -0.00221 -1.76547 D11 2.00907 0.00001 0.00000 0.00068 0.00068 2.00975 D12 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00006 D13 -1.13488 0.00000 0.00000 -0.00041 -0.00041 -1.13529 D14 3.02078 0.00000 0.00000 -0.00033 -0.00033 3.02045 D15 0.90183 0.00000 0.00000 -0.00047 -0.00047 0.90137 D16 3.11392 0.00000 0.00000 -0.00034 -0.00034 3.11358 D17 0.98640 0.00000 0.00000 -0.00026 -0.00026 0.98613 D18 -1.13255 -0.00001 0.00000 -0.00039 -0.00039 -1.13295 D19 0.87113 0.00000 0.00000 -0.00043 -0.00044 0.87070 D20 -1.25639 0.00000 0.00000 -0.00035 -0.00035 -1.25674 D21 2.90785 -0.00001 0.00000 -0.00049 -0.00049 2.90736 D22 1.92572 0.00000 0.00000 -0.00165 -0.00165 1.92407 D23 -2.24217 0.00000 0.00000 -0.00172 -0.00172 -2.24389 D24 -0.15983 0.00000 0.00000 -0.00169 -0.00169 -0.16152 D25 -0.48161 0.00000 0.00000 0.00104 0.00104 -0.48056 D26 -1.57707 0.00000 0.00000 -0.00102 -0.00102 -1.57809 D27 -2.59403 0.00001 0.00000 0.00122 0.00122 -2.59281 D28 2.59369 0.00001 0.00000 -0.00084 -0.00084 2.59285 D29 1.57717 0.00001 0.00000 0.00095 0.00095 1.57812 D30 0.48171 0.00000 0.00000 -0.00111 -0.00111 0.48060 D31 0.15917 0.00001 0.00000 0.00235 0.00235 0.16152 D32 -1.92655 0.00000 0.00000 0.00248 0.00248 -1.92407 D33 2.24164 0.00000 0.00000 0.00224 0.00224 2.24388 D34 -0.09876 -0.00001 0.00000 -0.00212 -0.00212 -0.10088 D35 -2.69856 0.00001 0.00000 0.00044 0.00044 -2.69812 D36 1.90933 -0.00001 0.00000 -0.00115 -0.00115 1.90818 D37 -3.11343 0.00000 0.00000 -0.00032 -0.00032 -3.11376 D38 -0.98608 0.00000 0.00000 -0.00022 -0.00022 -0.98630 D39 1.13304 -0.00001 0.00000 -0.00031 -0.00031 1.13273 D40 -0.87056 0.00000 0.00000 -0.00035 -0.00035 -0.87091 D41 1.25679 0.00000 0.00000 -0.00024 -0.00024 1.25655 D42 -2.90728 0.00000 0.00000 -0.00033 -0.00033 -2.90761 D43 1.13544 0.00001 0.00000 -0.00036 -0.00036 1.13508 D44 -3.02040 0.00001 0.00000 -0.00025 -0.00025 -3.02065 D45 -0.90128 0.00001 0.00000 -0.00034 -0.00034 -0.90162 D46 -1.26864 0.00000 0.00000 -0.00332 -0.00332 -1.27196 D47 0.45380 0.00000 0.00000 -0.00167 -0.00167 0.45214 D48 1.27034 0.00000 0.00000 0.00065 0.00065 1.27099 D49 -0.45264 0.00000 0.00000 0.00008 0.00008 -0.45255 D50 1.75941 0.00000 0.00000 0.00091 0.00091 1.76031 D51 -1.13877 -0.00001 0.00000 0.00031 0.00031 -1.13847 D52 -0.09873 0.00001 0.00000 0.00124 0.00124 -0.09748 D53 -2.99691 0.00000 0.00000 0.00064 0.00064 -2.99627 D54 -2.78320 0.00000 0.00000 -0.00081 -0.00082 -2.78401 D55 0.60181 -0.00001 0.00000 -0.00141 -0.00141 0.60039 D56 -2.95599 0.00000 0.00000 0.00068 0.00068 -2.95531 D57 -0.95854 0.00000 0.00000 0.00064 0.00064 -0.95790 D58 1.22199 0.00000 0.00000 0.00056 0.00056 1.22256 D59 -1.16580 -0.00001 0.00000 0.00026 0.00026 -1.16554 D60 0.83165 -0.00001 0.00000 0.00022 0.00022 0.83187 D61 3.01218 -0.00001 0.00000 0.00014 0.00014 3.01233 D62 1.53476 0.00000 0.00000 0.00223 0.00223 1.53699 D63 -2.75097 0.00000 0.00000 0.00218 0.00218 -2.74879 D64 -0.57044 0.00000 0.00000 0.00211 0.00211 -0.56833 D65 1.13846 -0.00001 0.00000 0.00028 0.00028 1.13874 D66 -1.76079 0.00000 0.00000 0.00080 0.00080 -1.75998 D67 2.99557 0.00000 0.00000 0.00079 0.00079 2.99636 D68 0.09632 0.00001 0.00000 0.00131 0.00131 0.09763 D69 -0.59942 0.00000 0.00000 -0.00120 -0.00120 -0.60062 D70 2.78452 0.00000 0.00000 -0.00068 -0.00068 2.78384 D71 -1.22248 0.00000 0.00000 0.00043 0.00043 -1.22206 D72 2.95545 0.00000 0.00000 0.00046 0.00046 2.95591 D73 0.95806 0.00000 0.00000 0.00043 0.00043 0.95849 D74 -3.01177 -0.00001 0.00000 0.00000 0.00000 -3.01177 D75 1.16616 -0.00001 0.00000 0.00004 0.00004 1.16620 D76 -0.83123 -0.00001 0.00000 0.00001 0.00001 -0.83122 D77 0.56728 0.00000 0.00000 0.00190 0.00190 0.56918 D78 -1.53797 0.00000 0.00000 0.00194 0.00194 -1.53603 D79 2.74783 0.00000 0.00000 0.00191 0.00191 2.74973 D80 -0.00107 0.00001 0.00000 0.00105 0.00105 -0.00002 D81 2.89945 0.00001 0.00000 0.00054 0.00054 2.90000 D82 -2.90056 0.00001 0.00000 0.00047 0.00047 -2.90009 D83 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00007 D84 1.77112 0.00000 0.00000 0.00263 0.00263 1.77374 D85 -2.49220 0.00000 0.00000 0.00280 0.00280 -2.48940 D86 -0.42034 0.00000 0.00000 0.00279 0.00279 -0.41755 D87 0.00167 0.00000 0.00000 -0.00221 -0.00221 -0.00054 D88 2.09119 0.00000 0.00000 -0.00235 -0.00235 2.08884 D89 -2.15807 0.00000 0.00000 -0.00218 -0.00218 -2.16025 D90 -2.08760 0.00000 0.00000 -0.00250 -0.00250 -2.09011 D91 0.00191 0.00000 0.00000 -0.00263 -0.00263 -0.00072 D92 2.03583 0.00000 0.00000 -0.00247 -0.00247 2.03337 D93 2.16144 0.00000 0.00000 -0.00247 -0.00247 2.15898 D94 -2.03223 0.00000 0.00000 -0.00260 -0.00260 -2.03483 D95 0.00169 0.00000 0.00000 -0.00243 -0.00243 -0.00074 D96 -1.77367 0.00000 0.00000 0.00076 0.00076 -1.77291 D97 0.41772 -0.00001 0.00000 0.00080 0.00080 0.41852 D98 2.48944 -0.00001 0.00000 0.00090 0.00090 2.49034 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005363 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-2.680067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739968 0.694557 -0.998921 2 8 0 -1.823527 1.147806 -0.250061 3 6 0 -2.430024 -0.000151 0.335928 4 6 0 -0.739894 -0.694425 -0.999013 5 1 0 -0.459617 1.344864 -1.810703 6 1 0 -2.259117 -0.000219 1.421332 7 1 0 -3.507344 -0.000196 0.124178 8 1 0 -0.459549 -1.344527 -1.810960 9 8 0 -1.823398 -1.147933 -0.250220 10 6 0 1.176267 1.364825 0.116485 11 1 0 1.074245 2.445019 0.022408 12 6 0 1.175922 -1.364722 0.116162 13 1 0 1.073619 -2.444874 0.021926 14 6 0 2.118579 0.703921 -0.656513 15 1 0 2.684615 1.244261 -1.412857 16 6 0 2.118401 -0.703905 -0.656697 17 1 0 2.684244 -1.244188 -1.413226 18 6 0 0.728246 0.779196 1.440145 19 1 0 1.416537 1.141992 2.216153 20 1 0 -0.255178 1.183377 1.704184 21 6 0 0.728462 -0.779242 1.440088 22 1 0 1.417421 -1.141882 2.215580 23 1 0 -0.254676 -1.183673 1.704826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392956 0.000000 3 C 2.262904 1.424439 0.000000 4 C 1.388982 2.264731 2.262880 0.000000 5 H 1.077259 2.081992 3.209299 2.212713 0.000000 6 H 2.940775 2.073947 1.098777 2.940754 3.936179 7 H 3.066334 2.072004 1.097933 3.066316 3.852479 8 H 2.212669 3.241692 3.209244 1.077257 2.689391 9 O 2.264762 2.295739 1.424419 1.392962 3.241766 10 C 2.316322 3.029888 3.862208 3.025974 2.527958 11 H 2.720037 3.186548 4.284514 3.767030 2.631230 12 C 3.025670 3.929836 3.861761 2.315873 3.705355 13 H 3.766597 4.623287 4.283782 2.719415 4.480118 14 C 2.878997 3.987787 4.708551 3.200554 2.896560 15 H 3.493034 4.656688 5.546742 3.956897 3.170898 16 C 3.200482 4.374127 4.708370 2.878736 3.489321 17 H 3.956717 5.233984 5.546432 3.492640 4.092071 18 C 2.848133 3.082891 3.435309 3.205696 3.506995 19 H 3.897104 4.071887 4.431227 4.284847 4.447099 20 H 2.789399 2.506005 2.828926 3.326915 3.524530 21 C 3.205797 3.617011 3.435431 2.848241 4.060911 22 H 4.284840 4.671809 4.431645 3.897157 5.090986 23 H 3.327688 3.423254 2.829619 2.790259 4.335256 6 7 8 9 10 6 H 0.000000 7 H 1.800189 0.000000 8 H 3.936156 3.852407 0.000000 9 O 2.073930 2.071992 2.081981 0.000000 10 C 3.920184 4.878479 3.705607 3.930194 0.000000 11 H 4.364342 5.194266 4.480449 4.623848 1.089072 12 C 3.919800 4.878010 2.527642 3.029382 2.729547 13 H 4.363692 5.193471 2.630749 3.185723 3.812254 14 C 4.896681 5.723310 3.489360 4.374200 1.386460 15 H 5.832825 6.500116 4.092197 5.234167 2.151403 16 C 4.896534 5.723110 2.896299 3.987501 2.401056 17 H 5.832581 6.499762 3.170441 4.656253 3.379491 18 C 3.087423 4.503271 4.060879 3.616912 1.515177 19 H 3.930245 5.470426 5.091180 4.671610 2.125087 20 H 2.344500 3.804451 4.334547 3.422575 2.145402 21 C 3.087533 4.503397 3.507168 3.083028 2.559195 22 H 3.930796 5.470898 4.447146 4.072237 3.278404 23 H 2.344934 3.805117 3.525422 2.506865 3.326450 11 12 13 14 15 11 H 0.000000 12 C 3.812251 0.000000 13 H 4.889893 1.089070 0.000000 14 C 2.140792 2.401024 3.386315 0.000000 15 H 2.468826 3.379474 4.273596 1.088310 0.000000 16 C 3.386321 1.386455 2.140811 1.407826 2.165116 17 H 4.273569 2.151417 2.468891 2.165114 2.488448 18 C 2.214646 2.559244 3.539103 2.516877 3.490456 19 H 2.574405 3.278944 4.218747 2.989479 3.845543 20 H 2.487464 3.326059 4.214249 3.381936 4.285095 21 C 3.539102 1.515185 2.214643 2.920263 4.007542 22 H 4.218250 2.124978 2.574510 3.485331 4.523827 23 H 4.214732 2.145517 2.487398 3.843342 4.924860 16 17 18 19 20 16 C 0.000000 17 H 1.088311 0.000000 18 C 2.920422 4.007710 0.000000 19 H 3.486147 4.524747 1.098888 0.000000 20 H 3.843107 4.924583 1.095537 1.748844 0.000000 21 C 2.516766 3.490366 1.558439 2.183316 2.211146 22 H 2.988841 3.844937 2.183301 2.283874 2.909629 23 H 3.382080 4.285226 2.211119 2.909145 2.367049 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095541 1.748864 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 -0.758516 0.694303 -0.971694 2 8 0 -1.816113 1.147863 -0.186774 3 6 0 -2.402522 0.000133 0.419746 4 6 0 -0.758527 -0.694679 -0.971349 5 1 0 -0.505729 1.344336 -1.792695 6 1 0 -2.195019 0.000393 1.498752 7 1 0 -3.486384 0.000097 0.244537 8 1 0 -0.505829 -1.345055 -1.792103 9 8 0 -1.816125 -1.147876 -0.186211 10 6 0 1.194371 1.364788 0.078083 11 1 0 1.089290 2.444960 -0.012833 12 6 0 1.193854 -1.364759 0.078636 13 1 0 1.088360 -2.444933 -0.011746 14 6 0 2.109974 0.703576 -0.726120 15 1 0 2.650149 1.243638 -1.501338 16 6 0 2.109706 -0.704250 -0.725852 17 1 0 2.649619 -1.244810 -1.500906 18 6 0 0.791318 0.779607 1.416317 19 1 0 1.505471 1.142598 2.168499 20 1 0 -0.182593 1.183939 1.713323 21 6 0 0.791440 -0.778832 1.416746 22 1 0 1.506200 -1.141276 2.168619 23 1 0 -0.182210 -1.183110 1.714697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098932 1.0129439 0.9488428 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 650.5544814240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000867 0.000026 0.000200 Ang= 0.10 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) = -500.488650414 A.U. after 8 cycles NFock= 8 Conv=0.68D-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 -0.000007492 0.000001254 -0.000003319 2 8 -0.000001240 0.000006985 0.000006989 3 6 -0.000005887 0.000002971 0.000004190 4 6 0.000013811 -0.000005165 0.000001900 5 1 -0.000000297 -0.000000999 0.000002643 6 1 0.000000439 0.000000955 0.000000630 7 1 0.000000390 0.000001180 0.000003982 8 1 -0.000002224 -0.000001509 -0.000000469 9 8 -0.000002888 -0.000004034 -0.000000827 10 6 0.000005427 -0.000005599 -0.000004050 11 1 -0.000002917 -0.000000780 -0.000003614 12 6 -0.000008147 -0.000000756 0.000000578 13 1 0.000002349 -0.000000400 -0.000002923 14 6 -0.000007069 0.000002672 0.000005828 15 1 -0.000003153 -0.000000168 -0.000004364 16 6 0.000005809 0.000000970 -0.000006639 17 1 -0.000002697 0.000000277 -0.000003493 18 6 0.000001468 0.000001789 -0.000004760 19 1 0.000005540 0.000000841 -0.000002569 20 1 0.000002026 0.000001238 0.000006941 21 6 0.000002830 -0.000000152 0.000005259 22 1 0.000000233 -0.000000405 0.000000503 23 1 0.000003692 -0.000001164 -0.000002415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013811 RMS 0.000003967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007256 RMS 0.000001502 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03899 0.00084 0.00092 0.00209 0.00478 Eigenvalues --- 0.00515 0.01369 0.01416 0.01472 0.01493 Eigenvalues --- 0.01782 0.01987 0.02298 0.02344 0.02524 Eigenvalues --- 0.02895 0.03112 0.03306 0.03329 0.03727 Eigenvalues --- 0.04105 0.04287 0.04727 0.04979 0.05276 Eigenvalues --- 0.05289 0.05452 0.05463 0.06130 0.06467 Eigenvalues --- 0.08236 0.08311 0.08875 0.09331 0.11174 Eigenvalues --- 0.11770 0.12154 0.12716 0.15490 0.16208 Eigenvalues --- 0.16892 0.18898 0.23070 0.23898 0.25517 Eigenvalues --- 0.26013 0.27541 0.28220 0.29804 0.30402 Eigenvalues --- 0.30989 0.32068 0.33298 0.33999 0.35183 Eigenvalues --- 0.35203 0.36062 0.36166 0.38828 0.38943 Eigenvalues --- 0.40726 0.40968 0.43202 Eigenvectors required to have negative eigenvalues: R4 R11 D8 D4 D2 1 -0.56440 -0.56364 0.17251 -0.17146 -0.14937 D35 R2 D9 D10 D55 1 0.14831 0.13167 0.11742 -0.11549 0.10689 RFO step: Lambda0=1.193070642D-10 Lambda=-2.08658269D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022207 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00000 0.00000 0.00002 0.00002 2.63233 R2 2.62480 0.00000 0.00000 0.00000 0.00000 2.62480 R3 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R4 4.37721 0.00000 0.00000 -0.00045 -0.00045 4.37676 R5 2.69180 0.00000 0.00000 -0.00001 -0.00001 2.69179 R6 2.07639 0.00000 0.00000 -0.00001 -0.00001 2.07638 R7 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 R8 2.69176 0.00001 0.00000 0.00005 0.00005 2.69181 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.63232 0.00000 0.00000 -0.00001 -0.00001 2.63231 R11 4.37636 0.00000 0.00000 0.00047 0.00047 4.37683 R12 4.43046 0.00000 0.00000 0.00137 0.00137 4.43183 R13 4.43128 0.00000 0.00000 0.00015 0.00015 4.43143 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.62003 -0.00001 0.00000 -0.00001 -0.00001 2.62002 R16 2.86327 0.00000 0.00000 0.00001 0.00001 2.86328 R17 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R19 2.86328 0.00000 0.00000 -0.00001 -0.00001 2.86327 R20 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R21 2.66041 0.00000 0.00000 0.00000 0.00000 2.66041 R22 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R23 2.07660 0.00000 0.00000 0.00001 0.00001 2.07660 R24 2.07026 0.00000 0.00000 0.00001 0.00001 2.07027 R25 2.94502 0.00000 0.00000 0.00001 0.00001 2.94503 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A1 1.90230 0.00000 0.00000 0.00003 0.00003 1.90232 A2 1.99449 0.00000 0.00000 -0.00001 -0.00001 1.99449 A3 1.86553 0.00000 0.00000 -0.00004 -0.00004 1.86549 A4 2.21881 0.00000 0.00000 -0.00004 -0.00004 2.21877 A5 1.86435 0.00000 0.00000 0.00005 0.00005 1.86440 A6 1.54369 0.00000 0.00000 0.00002 0.00002 1.54371 A7 1.86517 0.00000 0.00000 0.00000 0.00000 1.86517 A8 1.91792 0.00000 0.00000 -0.00001 -0.00001 1.91792 A9 1.91610 0.00000 0.00000 0.00001 0.00001 1.91611 A10 1.87420 0.00000 0.00000 0.00001 0.00001 1.87421 A11 1.92105 0.00000 0.00000 0.00000 0.00000 1.92106 A12 1.91793 0.00000 0.00000 -0.00001 -0.00001 1.91792 A13 1.91610 0.00000 0.00000 -0.00001 -0.00001 1.91609 A14 2.21873 0.00000 0.00000 0.00006 0.00006 2.21879 A15 1.90233 0.00000 0.00000 -0.00001 -0.00001 1.90232 A16 1.86445 0.00000 0.00000 -0.00005 -0.00005 1.86439 A17 1.99447 0.00000 0.00000 0.00001 0.00001 1.99449 A18 1.54378 0.00000 0.00000 -0.00010 -0.00010 1.54368 A19 1.86543 0.00000 0.00000 0.00007 0.00007 1.86550 A20 1.82564 0.00000 0.00000 0.00007 0.00007 1.82571 A21 1.82597 0.00000 0.00000 -0.00029 -0.00029 1.82568 A22 1.05821 0.00000 0.00000 -0.00020 -0.00020 1.05802 A23 1.86516 0.00000 0.00000 0.00002 0.00002 1.86517 A24 1.73951 0.00000 0.00000 -0.00014 -0.00014 1.73937 A25 1.72728 0.00000 0.00000 0.00006 0.00006 1.72734 A26 1.63506 0.00000 0.00000 0.00026 0.00026 1.63531 A27 2.08094 0.00000 0.00000 0.00002 0.00002 2.08097 A28 2.01653 0.00000 0.00000 0.00000 0.00000 2.01653 A29 2.09877 0.00000 0.00000 -0.00010 -0.00010 2.09867 A30 1.73928 0.00000 0.00000 0.00008 0.00008 1.73936 A31 1.72741 0.00000 0.00000 -0.00010 -0.00010 1.72731 A32 1.63545 0.00000 0.00000 -0.00019 -0.00019 1.63526 A33 2.08098 0.00000 0.00000 -0.00004 -0.00004 2.08095 A34 2.01652 0.00000 0.00000 0.00003 0.00003 2.01655 A35 2.09861 0.00000 0.00000 0.00010 0.00010 2.09871 A36 2.09936 0.00000 0.00000 0.00001 0.00001 2.09937 A37 2.06766 0.00000 0.00000 -0.00002 -0.00002 2.06764 A38 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A39 2.06762 0.00000 0.00000 0.00002 0.00002 2.06764 A40 2.09938 0.00000 0.00000 -0.00002 -0.00002 2.09936 A41 2.09032 0.00000 0.00000 0.00000 0.00000 2.09032 A42 1.87980 0.00000 0.00000 -0.00011 -0.00011 1.87969 A43 1.91069 0.00000 0.00000 0.00010 0.00010 1.91079 A44 1.96756 0.00000 0.00000 0.00003 0.00003 1.96759 A45 1.84445 0.00000 0.00000 0.00001 0.00001 1.84447 A46 1.90719 0.00000 0.00000 -0.00002 -0.00002 1.90718 A47 1.94880 0.00000 0.00000 -0.00003 -0.00003 1.94878 A48 2.15549 0.00000 0.00000 -0.00026 -0.00026 2.15522 A49 1.96761 0.00000 0.00000 -0.00004 -0.00004 1.96757 A50 1.87964 0.00000 0.00000 0.00010 0.00010 1.87974 A51 1.91083 0.00000 0.00000 -0.00007 -0.00007 1.91076 A52 1.90717 0.00000 0.00000 0.00002 0.00002 1.90719 A53 1.94876 0.00000 0.00000 0.00002 0.00002 1.94878 A54 1.84447 0.00000 0.00000 -0.00002 -0.00002 1.84445 A55 2.15504 0.00000 0.00000 0.00035 0.00035 2.15539 D1 0.10088 0.00000 0.00000 -0.00014 -0.00014 0.10073 D2 2.69824 0.00000 0.00000 -0.00019 -0.00019 2.69804 D3 -1.90811 0.00000 0.00000 -0.00019 -0.00019 -1.90830 D4 2.50796 0.00000 0.00000 0.00013 0.00013 2.50809 D5 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 D6 -2.00969 0.00000 0.00000 -0.00002 -0.00002 -2.00972 D7 -0.00011 0.00000 0.00000 0.00017 0.00017 0.00006 D8 -2.50807 0.00000 0.00000 0.00006 0.00006 -2.50801 D9 1.76542 0.00000 0.00000 0.00002 0.00002 1.76543 D10 -1.76547 0.00000 0.00000 0.00012 0.00012 -1.76536 D11 2.00975 0.00000 0.00000 0.00001 0.00001 2.00977 D12 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D13 -1.13529 0.00000 0.00000 0.00011 0.00011 -1.13518 D14 3.02045 0.00000 0.00000 0.00011 0.00011 3.02056 D15 0.90137 0.00000 0.00000 0.00015 0.00015 0.90151 D16 3.11358 0.00000 0.00000 0.00008 0.00008 3.11365 D17 0.98613 0.00000 0.00000 0.00008 0.00008 0.98621 D18 -1.13295 0.00000 0.00000 0.00011 0.00011 -1.13284 D19 0.87070 0.00000 0.00000 0.00011 0.00011 0.87080 D20 -1.25674 0.00000 0.00000 0.00011 0.00011 -1.25664 D21 2.90736 0.00000 0.00000 0.00014 0.00014 2.90750 D22 1.92407 0.00000 0.00000 0.00020 0.00020 1.92427 D23 -2.24389 0.00000 0.00000 0.00021 0.00021 -2.24368 D24 -0.16152 0.00000 0.00000 0.00021 0.00021 -0.16131 D25 -0.48056 0.00000 0.00000 -0.00012 -0.00012 -0.48068 D26 -1.57809 0.00000 0.00000 0.00012 0.00012 -1.57796 D27 -2.59281 0.00000 0.00000 -0.00013 -0.00013 -2.59294 D28 2.59285 0.00000 0.00000 0.00011 0.00011 2.59296 D29 1.57812 0.00000 0.00000 -0.00011 -0.00011 1.57801 D30 0.48060 0.00000 0.00000 0.00013 0.00013 0.48072 D31 0.16152 0.00000 0.00000 -0.00019 -0.00019 0.16133 D32 -1.92407 0.00000 0.00000 -0.00018 -0.00018 -1.92426 D33 2.24388 0.00000 0.00000 -0.00018 -0.00018 2.24371 D34 -0.10088 0.00000 0.00000 0.00011 0.00011 -0.10078 D35 -2.69812 0.00000 0.00000 0.00000 0.00000 -2.69812 D36 1.90818 0.00000 0.00000 0.00007 0.00007 1.90825 D37 -3.11376 0.00000 0.00000 0.00010 0.00010 -3.11366 D38 -0.98630 0.00000 0.00000 0.00005 0.00005 -0.98625 D39 1.13273 0.00000 0.00000 0.00010 0.00010 1.13283 D40 -0.87091 0.00000 0.00000 0.00011 0.00011 -0.87080 D41 1.25655 0.00000 0.00000 0.00007 0.00007 1.25662 D42 -2.90761 0.00000 0.00000 0.00011 0.00011 -2.90750 D43 1.13508 0.00000 0.00000 0.00010 0.00010 1.13518 D44 -3.02065 0.00000 0.00000 0.00006 0.00006 -3.02059 D45 -0.90162 0.00000 0.00000 0.00010 0.00010 -0.90152 D46 -1.27196 0.00000 0.00000 0.00080 0.00080 -1.27116 D47 0.45214 0.00000 0.00000 0.00039 0.00039 0.45253 D48 1.27099 0.00000 0.00000 0.00029 0.00029 1.27128 D49 -0.45255 0.00000 0.00000 0.00008 0.00008 -0.45247 D50 1.76031 0.00000 0.00000 -0.00024 -0.00024 1.76007 D51 -1.13847 0.00000 0.00000 -0.00015 -0.00015 -1.13862 D52 -0.09748 0.00000 0.00000 -0.00012 -0.00012 -0.09760 D53 -2.99627 0.00000 0.00000 -0.00002 -0.00002 -2.99629 D54 -2.78401 0.00000 0.00000 0.00007 0.00007 -2.78394 D55 0.60039 0.00000 0.00000 0.00016 0.00016 0.60055 D56 -2.95531 0.00000 0.00000 -0.00040 -0.00040 -2.95570 D57 -0.95790 0.00000 0.00000 -0.00039 -0.00039 -0.95829 D58 1.22256 0.00000 0.00000 -0.00032 -0.00032 1.22223 D59 -1.16554 0.00000 0.00000 -0.00043 -0.00043 -1.16596 D60 0.83187 0.00000 0.00000 -0.00042 -0.00042 0.83145 D61 3.01233 0.00000 0.00000 -0.00035 -0.00035 3.01197 D62 1.53699 0.00000 0.00000 -0.00060 -0.00060 1.53639 D63 -2.74879 0.00000 0.00000 -0.00059 -0.00059 -2.74938 D64 -0.56833 0.00000 0.00000 -0.00052 -0.00052 -0.56885 D65 1.13874 0.00000 0.00000 -0.00012 -0.00012 1.13862 D66 -1.75998 0.00000 0.00000 -0.00009 -0.00009 -1.76008 D67 2.99636 0.00000 0.00000 -0.00009 -0.00009 2.99626 D68 0.09763 0.00000 0.00000 -0.00007 -0.00007 0.09756 D69 -0.60062 0.00000 0.00000 0.00014 0.00014 -0.60049 D70 2.78384 0.00000 0.00000 0.00016 0.00016 2.78400 D71 -1.22206 0.00000 0.00000 -0.00029 -0.00029 -1.22235 D72 2.95591 0.00000 0.00000 -0.00036 -0.00036 2.95555 D73 0.95849 0.00000 0.00000 -0.00034 -0.00034 0.95815 D74 -3.01177 0.00000 0.00000 -0.00030 -0.00030 -3.01206 D75 1.16620 0.00000 0.00000 -0.00036 -0.00036 1.16584 D76 -0.83122 0.00000 0.00000 -0.00034 -0.00034 -0.83156 D77 0.56918 0.00000 0.00000 -0.00050 -0.00050 0.56868 D78 -1.53603 0.00000 0.00000 -0.00056 -0.00056 -1.53660 D79 2.74973 0.00000 0.00000 -0.00055 -0.00055 2.74918 D80 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D81 2.90000 0.00000 0.00000 -0.00002 -0.00002 2.89998 D82 -2.90009 0.00000 0.00000 0.00010 0.00010 -2.89999 D83 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D84 1.77374 0.00000 0.00000 -0.00063 -0.00063 1.77311 D85 -2.48940 0.00000 0.00000 -0.00070 -0.00070 -2.49010 D86 -0.41755 0.00000 0.00000 -0.00073 -0.00073 -0.41828 D87 -0.00054 0.00000 0.00000 0.00065 0.00065 0.00010 D88 2.08884 0.00000 0.00000 0.00075 0.00075 2.08960 D89 -2.16025 0.00000 0.00000 0.00075 0.00075 -2.15950 D90 -2.09011 0.00000 0.00000 0.00077 0.00077 -2.08933 D91 -0.00072 0.00000 0.00000 0.00088 0.00088 0.00016 D92 2.03337 0.00000 0.00000 0.00088 0.00088 2.03425 D93 2.15898 0.00000 0.00000 0.00078 0.00078 2.15976 D94 -2.03483 0.00000 0.00000 0.00089 0.00089 -2.03393 D95 -0.00074 0.00000 0.00000 0.00089 0.00089 0.00015 D96 -1.77291 0.00000 0.00000 -0.00032 -0.00032 -1.77323 D97 0.41852 0.00000 0.00000 -0.00040 -0.00040 0.41812 D98 2.49034 0.00000 0.00000 -0.00038 -0.00038 2.48996 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001262 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.037321D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3163 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4244 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0988 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4244 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,9) 1.393 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3159 -DE/DX = 0.0 ! ! R12 R(6,20) 2.3445 -DE/DX = 0.0 ! ! R13 R(6,23) 2.3449 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,14) 1.3865 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5152 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,16) 1.3865 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5152 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R21 R(14,16) 1.4078 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.9936 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.2761 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.8872 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1285 -DE/DX = 0.0 ! ! A5 A(4,1,10) 106.8193 -DE/DX = 0.0 ! ! A6 A(5,1,10) 88.4468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8663 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.889 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.7842 -DE/DX = 0.0 ! ! A10 A(2,3,9) 107.384 -DE/DX = 0.0 ! ! A11 A(6,3,7) 110.0682 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.889 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7846 -DE/DX = 0.0 ! ! A14 A(1,4,8) 127.124 -DE/DX = 0.0 ! ! A15 A(1,4,9) 108.9955 -DE/DX = 0.0 ! ! A16 A(1,4,12) 106.8249 -DE/DX = 0.0 ! ! A17 A(8,4,9) 114.2748 -DE/DX = 0.0 ! ! A18 A(8,4,12) 88.4522 -DE/DX = 0.0 ! ! A19 A(9,4,12) 106.8813 -DE/DX = 0.0 ! ! A20 A(3,6,20) 104.6015 -DE/DX = 0.0 ! ! A21 A(3,6,23) 104.6204 -DE/DX = 0.0 ! ! A22 A(20,6,23) 60.6312 -DE/DX = 0.0 ! ! A23 A(3,9,4) 106.8655 -DE/DX = 0.0 ! ! A24 A(1,10,11) 99.6666 -DE/DX = 0.0 ! ! A25 A(1,10,14) 98.9659 -DE/DX = 0.0 ! ! A26 A(1,10,18) 93.6819 -DE/DX = 0.0 ! ! A27 A(11,10,14) 119.2293 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5388 -DE/DX = 0.0 ! ! A29 A(14,10,18) 120.2508 -DE/DX = 0.0 ! ! A30 A(4,12,13) 99.6535 -DE/DX = 0.0 ! ! A31 A(4,12,16) 98.9731 -DE/DX = 0.0 ! ! A32 A(4,12,21) 93.7044 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.2316 -DE/DX = 0.0 ! ! A34 A(13,12,21) 115.538 -DE/DX = 0.0 ! ! A35 A(16,12,21) 120.2418 -DE/DX = 0.0 ! ! A36 A(10,14,15) 120.2842 -DE/DX = 0.0 ! ! A37 A(10,14,16) 118.4682 -DE/DX = 0.0 ! ! A38 A(15,14,16) 119.7667 -DE/DX = 0.0 ! ! A39 A(12,16,14) 118.466 -DE/DX = 0.0 ! ! A40 A(12,16,17) 120.2859 -DE/DX = 0.0 ! ! A41 A(14,16,17) 119.7665 -DE/DX = 0.0 ! ! A42 A(10,18,19) 107.7044 -DE/DX = 0.0 ! ! A43 A(10,18,20) 109.4743 -DE/DX = 0.0 ! ! A44 A(10,18,21) 112.7329 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6793 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2741 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6581 -DE/DX = 0.0 ! ! A48 A(6,20,18) 123.5003 -DE/DX = 0.0 ! ! A49 A(12,21,18) 112.7357 -DE/DX = 0.0 ! ! A50 A(12,21,22) 107.6954 -DE/DX = 0.0 ! ! A51 A(12,21,23) 109.4825 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.2728 -DE/DX = 0.0 ! ! A53 A(18,21,23) 111.6556 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6805 -DE/DX = 0.0 ! ! A55 A(6,23,21) 123.4747 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 5.7798 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 154.5976 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -109.3265 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 143.6956 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -115.147 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0065 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -143.702 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 101.1509 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -101.1542 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 115.1503 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.0032 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -65.0476 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 173.059 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 51.6445 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 178.3947 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 56.5013 -DE/DX = 0.0 ! ! D18 D(4,1,10,18) -64.9131 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 49.8873 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -72.0061 -DE/DX = 0.0 ! ! D21 D(5,1,10,18) 166.5795 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 110.2412 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -128.5654 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -9.2544 -DE/DX = 0.0 ! ! D25 D(2,3,6,20) -27.5343 -DE/DX = 0.0 ! ! D26 D(2,3,6,23) -90.4178 -DE/DX = 0.0 ! ! D27 D(7,3,6,20) -148.5571 -DE/DX = 0.0 ! ! D28 D(7,3,6,23) 148.5594 -DE/DX = 0.0 ! ! D29 D(9,3,6,20) 90.4196 -DE/DX = 0.0 ! ! D30 D(9,3,6,23) 27.5361 -DE/DX = 0.0 ! ! D31 D(2,3,9,4) 9.2544 -DE/DX = 0.0 ! ! D32 D(6,3,9,4) -110.2412 -DE/DX = 0.0 ! ! D33 D(7,3,9,4) 128.5651 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) -5.7801 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) -154.5906 -DE/DX = 0.0 ! ! D36 D(12,4,9,3) 109.3306 -DE/DX = 0.0 ! ! D37 D(1,4,12,13) -178.405 -DE/DX = 0.0 ! ! D38 D(1,4,12,16) -56.5108 -DE/DX = 0.0 ! ! D39 D(1,4,12,21) 64.9007 -DE/DX = 0.0 ! ! D40 D(8,4,12,13) -49.8993 -DE/DX = 0.0 ! ! D41 D(8,4,12,16) 71.9949 -DE/DX = 0.0 ! ! D42 D(8,4,12,21) -166.5936 -DE/DX = 0.0 ! ! D43 D(9,4,12,13) 65.0353 -DE/DX = 0.0 ! ! D44 D(9,4,12,16) -173.0705 -DE/DX = 0.0 ! ! D45 D(9,4,12,21) -51.659 -DE/DX = 0.0 ! ! D46 D(3,6,20,18) -72.8779 -DE/DX = 0.0 ! ! D47 D(23,6,20,18) 25.9056 -DE/DX = 0.0 ! ! D48 D(3,6,23,21) 72.8223 -DE/DX = 0.0 ! ! D49 D(20,6,23,21) -25.9293 -DE/DX = 0.0 ! ! D50 D(1,10,14,15) 100.8585 -DE/DX = 0.0 ! ! D51 D(1,10,14,16) -65.2294 -DE/DX = 0.0 ! ! D52 D(11,10,14,15) -5.5854 -DE/DX = 0.0 ! ! D53 D(11,10,14,16) -171.6733 -DE/DX = 0.0 ! ! D54 D(18,10,14,15) -159.5121 -DE/DX = 0.0 ! ! D55 D(18,10,14,16) 34.4 -DE/DX = 0.0 ! ! D56 D(1,10,18,19) -169.3267 -DE/DX = 0.0 ! ! D57 D(1,10,18,20) -54.8839 -DE/DX = 0.0 ! ! D58 D(1,10,18,21) 70.0473 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -66.7804 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 47.6624 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 172.5936 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 88.0631 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -157.494 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) -32.5629 -DE/DX = 0.0 ! ! D65 D(4,12,16,14) 65.2449 -DE/DX = 0.0 ! ! D66 D(4,12,16,17) -100.8397 -DE/DX = 0.0 ! ! D67 D(13,12,16,14) 171.6786 -DE/DX = 0.0 ! ! D68 D(13,12,16,17) 5.594 -DE/DX = 0.0 ! ! D69 D(21,12,16,14) -34.4132 -DE/DX = 0.0 ! ! D70 D(21,12,16,17) 159.5021 -DE/DX = 0.0 ! ! D71 D(4,12,21,18) -70.0187 -DE/DX = 0.0 ! ! D72 D(4,12,21,22) 169.3612 -DE/DX = 0.0 ! ! D73 D(4,12,21,23) 54.9175 -DE/DX = 0.0 ! ! D74 D(13,12,21,18) -172.5616 -DE/DX = 0.0 ! ! D75 D(13,12,21,22) 66.8183 -DE/DX = 0.0 ! ! D76 D(13,12,21,23) -47.6254 -DE/DX = 0.0 ! ! D77 D(16,12,21,18) 32.6119 -DE/DX = 0.0 ! ! D78 D(16,12,21,22) -88.0082 -DE/DX = 0.0 ! ! D79 D(16,12,21,23) 157.5481 -DE/DX = 0.0 ! ! D80 D(10,14,16,12) -0.0013 -DE/DX = 0.0 ! ! D81 D(10,14,16,17) 166.1575 -DE/DX = 0.0 ! ! D82 D(15,14,16,12) -166.1631 -DE/DX = 0.0 ! ! D83 D(15,14,16,17) -0.0043 -DE/DX = 0.0 ! ! D84 D(10,18,20,6) 101.628 -DE/DX = 0.0 ! ! D85 D(19,18,20,6) -142.6323 -DE/DX = 0.0 ! ! D86 D(21,18,20,6) -23.9239 -DE/DX = 0.0 ! ! D87 D(10,18,21,12) -0.031 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) 119.6818 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) -123.7734 -DE/DX = 0.0 ! ! D90 D(19,18,21,12) -119.7542 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0414 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 116.5034 -DE/DX = 0.0 ! ! D93 D(20,18,21,12) 123.7003 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -116.5869 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0421 -DE/DX = 0.0 ! ! D96 D(12,21,23,6) -101.5803 -DE/DX = 0.0 ! ! D97 D(18,21,23,6) 23.9796 -DE/DX = 0.0 ! ! D98 D(22,21,23,6) 142.6859 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739968 0.694557 -0.998921 2 8 0 -1.823527 1.147806 -0.250061 3 6 0 -2.430024 -0.000151 0.335928 4 6 0 -0.739894 -0.694425 -0.999013 5 1 0 -0.459617 1.344864 -1.810703 6 1 0 -2.259117 -0.000219 1.421332 7 1 0 -3.507344 -0.000196 0.124178 8 1 0 -0.459549 -1.344527 -1.810960 9 8 0 -1.823398 -1.147933 -0.250220 10 6 0 1.176267 1.364825 0.116485 11 1 0 1.074245 2.445019 0.022408 12 6 0 1.175922 -1.364722 0.116162 13 1 0 1.073619 -2.444874 0.021926 14 6 0 2.118579 0.703921 -0.656513 15 1 0 2.684615 1.244261 -1.412857 16 6 0 2.118401 -0.703905 -0.656697 17 1 0 2.684244 -1.244188 -1.413226 18 6 0 0.728246 0.779196 1.440145 19 1 0 1.416537 1.141992 2.216153 20 1 0 -0.255178 1.183377 1.704184 21 6 0 0.728462 -0.779242 1.440088 22 1 0 1.417421 -1.141882 2.215580 23 1 0 -0.254676 -1.183673 1.704826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392956 0.000000 3 C 2.262904 1.424439 0.000000 4 C 1.388982 2.264731 2.262880 0.000000 5 H 1.077259 2.081992 3.209299 2.212713 0.000000 6 H 2.940775 2.073947 1.098777 2.940754 3.936179 7 H 3.066334 2.072004 1.097933 3.066316 3.852479 8 H 2.212669 3.241692 3.209244 1.077257 2.689391 9 O 2.264762 2.295739 1.424419 1.392962 3.241766 10 C 2.316322 3.029888 3.862208 3.025974 2.527958 11 H 2.720037 3.186548 4.284514 3.767030 2.631230 12 C 3.025670 3.929836 3.861761 2.315873 3.705355 13 H 3.766597 4.623287 4.283782 2.719415 4.480118 14 C 2.878997 3.987787 4.708551 3.200554 2.896560 15 H 3.493034 4.656688 5.546742 3.956897 3.170898 16 C 3.200482 4.374127 4.708370 2.878736 3.489321 17 H 3.956717 5.233984 5.546432 3.492640 4.092071 18 C 2.848133 3.082891 3.435309 3.205696 3.506995 19 H 3.897104 4.071887 4.431227 4.284847 4.447099 20 H 2.789399 2.506005 2.828926 3.326915 3.524530 21 C 3.205797 3.617011 3.435431 2.848241 4.060911 22 H 4.284840 4.671809 4.431645 3.897157 5.090986 23 H 3.327688 3.423254 2.829619 2.790259 4.335256 6 7 8 9 10 6 H 0.000000 7 H 1.800189 0.000000 8 H 3.936156 3.852407 0.000000 9 O 2.073930 2.071992 2.081981 0.000000 10 C 3.920184 4.878479 3.705607 3.930194 0.000000 11 H 4.364342 5.194266 4.480449 4.623848 1.089072 12 C 3.919800 4.878010 2.527642 3.029382 2.729547 13 H 4.363692 5.193471 2.630749 3.185723 3.812254 14 C 4.896681 5.723310 3.489360 4.374200 1.386460 15 H 5.832825 6.500116 4.092197 5.234167 2.151403 16 C 4.896534 5.723110 2.896299 3.987501 2.401056 17 H 5.832581 6.499762 3.170441 4.656253 3.379491 18 C 3.087423 4.503271 4.060879 3.616912 1.515177 19 H 3.930245 5.470426 5.091180 4.671610 2.125087 20 H 2.344500 3.804451 4.334547 3.422575 2.145402 21 C 3.087533 4.503397 3.507168 3.083028 2.559195 22 H 3.930796 5.470898 4.447146 4.072237 3.278404 23 H 2.344934 3.805117 3.525422 2.506865 3.326450 11 12 13 14 15 11 H 0.000000 12 C 3.812251 0.000000 13 H 4.889893 1.089070 0.000000 14 C 2.140792 2.401024 3.386315 0.000000 15 H 2.468826 3.379474 4.273596 1.088310 0.000000 16 C 3.386321 1.386455 2.140811 1.407826 2.165116 17 H 4.273569 2.151417 2.468891 2.165114 2.488448 18 C 2.214646 2.559244 3.539103 2.516877 3.490456 19 H 2.574405 3.278944 4.218747 2.989479 3.845543 20 H 2.487464 3.326059 4.214249 3.381936 4.285095 21 C 3.539102 1.515185 2.214643 2.920263 4.007542 22 H 4.218250 2.124978 2.574510 3.485331 4.523827 23 H 4.214732 2.145517 2.487398 3.843342 4.924860 16 17 18 19 20 16 C 0.000000 17 H 1.088311 0.000000 18 C 2.920422 4.007710 0.000000 19 H 3.486147 4.524747 1.098888 0.000000 20 H 3.843107 4.924583 1.095537 1.748844 0.000000 21 C 2.516766 3.490366 1.558439 2.183316 2.211146 22 H 2.988841 3.844937 2.183301 2.283874 2.909629 23 H 3.382080 4.285226 2.211119 2.909145 2.367049 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095541 1.748864 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 -0.758516 0.694303 -0.971694 2 8 0 -1.816113 1.147863 -0.186774 3 6 0 -2.402522 0.000133 0.419746 4 6 0 -0.758527 -0.694679 -0.971349 5 1 0 -0.505729 1.344336 -1.792695 6 1 0 -2.195019 0.000393 1.498752 7 1 0 -3.486384 0.000097 0.244537 8 1 0 -0.505829 -1.345055 -1.792103 9 8 0 -1.816125 -1.147876 -0.186211 10 6 0 1.194371 1.364788 0.078083 11 1 0 1.089290 2.444960 -0.012833 12 6 0 1.193854 -1.364759 0.078636 13 1 0 1.088360 -2.444933 -0.011746 14 6 0 2.109974 0.703576 -0.726120 15 1 0 2.650149 1.243638 -1.501338 16 6 0 2.109706 -0.704250 -0.725852 17 1 0 2.649619 -1.244810 -1.500906 18 6 0 0.791318 0.779607 1.416317 19 1 0 1.505471 1.142598 2.168499 20 1 0 -0.182593 1.183939 1.713323 21 6 0 0.791440 -0.778832 1.416746 22 1 0 1.506200 -1.141276 2.168619 23 1 0 -0.182210 -1.183110 1.714697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098932 1.0129439 0.9488428 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17684 -10.29228 -10.23857 -10.23798 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18041 -10.18023 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.10718 -1.01318 -0.82908 -0.76592 Alpha occ. eigenvalues -- -0.73369 -0.72871 -0.64377 -0.61451 -0.60402 Alpha occ. eigenvalues -- -0.58469 -0.53240 -0.51161 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44667 -0.44355 -0.44095 -0.40559 -0.39795 Alpha occ. eigenvalues -- -0.38966 -0.38411 -0.37339 -0.35527 -0.34889 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31709 -0.28629 -0.19804 Alpha occ. eigenvalues -- -0.18561 Alpha virt. eigenvalues -- -0.00704 0.01024 0.08385 0.11234 0.11915 Alpha virt. eigenvalues -- 0.12237 0.12314 0.13515 0.14421 0.14523 Alpha virt. eigenvalues -- 0.16396 0.17141 0.17764 0.19271 0.19779 Alpha virt. eigenvalues -- 0.20297 0.22915 0.23611 0.24283 0.24900 Alpha virt. eigenvalues -- 0.30433 0.31369 0.32664 0.37018 0.43215 Alpha virt. eigenvalues -- 0.47396 0.47803 0.49143 0.50842 0.52320 Alpha virt. eigenvalues -- 0.54658 0.54787 0.54868 0.56893 0.57930 Alpha virt. eigenvalues -- 0.60744 0.61333 0.61827 0.63628 0.66304 Alpha virt. eigenvalues -- 0.67859 0.71278 0.72286 0.74096 0.75183 Alpha virt. eigenvalues -- 0.77541 0.79567 0.79880 0.81092 0.82846 Alpha virt. eigenvalues -- 0.84249 0.85443 0.86448 0.88057 0.88439 Alpha virt. eigenvalues -- 0.88522 0.88712 0.89804 0.91405 0.93714 Alpha virt. eigenvalues -- 0.94034 0.95129 1.00788 1.01441 1.02279 Alpha virt. eigenvalues -- 1.02747 1.09221 1.09936 1.11411 1.14923 Alpha virt. eigenvalues -- 1.15209 1.18971 1.20397 1.25119 1.26420 Alpha virt. eigenvalues -- 1.36726 1.37066 1.39830 1.42645 1.43214 Alpha virt. eigenvalues -- 1.43859 1.47570 1.49209 1.52646 1.58527 Alpha virt. eigenvalues -- 1.64007 1.66117 1.72049 1.72336 1.75850 Alpha virt. eigenvalues -- 1.77080 1.79421 1.86002 1.87793 1.88550 Alpha virt. eigenvalues -- 1.90833 1.93568 1.95810 1.97655 1.97839 Alpha virt. eigenvalues -- 1.98082 2.00041 2.01939 2.04188 2.08899 Alpha virt. eigenvalues -- 2.12014 2.14099 2.15973 2.23046 2.25494 Alpha virt. eigenvalues -- 2.26182 2.28038 2.29178 2.30986 2.31867 Alpha virt. eigenvalues -- 2.37097 2.40148 2.43424 2.44805 2.45154 Alpha virt. eigenvalues -- 2.48409 2.52193 2.54524 2.59899 2.62746 Alpha virt. eigenvalues -- 2.64518 2.67559 2.69298 2.69450 2.73612 Alpha virt. eigenvalues -- 2.76558 2.80415 2.86704 2.88010 2.94461 Alpha virt. eigenvalues -- 3.10574 3.13130 4.00600 4.10593 4.12766 Alpha virt. eigenvalues -- 4.25199 4.26807 4.36217 4.37016 4.44868 Alpha virt. eigenvalues -- 4.48926 4.64969 4.87440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923629 0.230695 -0.058157 0.490443 0.381077 0.004894 2 O 0.230695 8.190553 0.255634 -0.039221 -0.036718 -0.051088 3 C -0.058157 0.255634 4.669263 -0.058160 0.005651 0.360512 4 C 0.490443 -0.039221 -0.058160 4.923624 -0.042174 0.004894 5 H 0.381077 -0.036718 0.005651 -0.042174 0.540555 -0.000394 6 H 0.004894 -0.051088 0.360512 0.004894 -0.000394 0.666040 7 H 0.003989 -0.035388 0.366348 0.003988 0.000078 -0.072711 8 H -0.042176 0.002501 0.005650 0.381083 -0.000193 -0.000394 9 O -0.039217 -0.042510 0.255643 0.230686 0.002501 -0.051091 10 C 0.109364 -0.010762 0.000257 -0.006322 -0.018562 0.000720 11 H -0.008876 0.000521 -0.000037 0.001097 -0.000378 0.000009 12 C -0.006322 -0.000389 0.000257 0.109403 0.001039 0.000721 13 H 0.001099 -0.000011 -0.000038 -0.008887 -0.000033 0.000009 14 C -0.016847 0.000580 -0.000127 -0.022806 -0.004214 -0.000062 15 H 0.000630 -0.000014 0.000000 -0.000074 0.000297 0.000000 16 C -0.022824 0.000473 -0.000127 -0.016888 0.002101 -0.000062 17 H -0.000074 0.000001 0.000000 0.000630 0.000020 0.000000 18 C -0.004092 -0.004518 -0.000472 -0.014411 0.000456 0.000522 19 H 0.002063 0.000029 -0.000014 0.000342 -0.000059 0.000091 20 H -0.010532 0.013109 -0.000299 0.000549 0.000523 -0.001823 21 C -0.014420 0.000320 -0.000470 -0.004115 0.000286 0.000517 22 H 0.000342 -0.000028 -0.000014 0.002064 0.000003 0.000091 23 H 0.000550 0.000126 -0.000297 -0.010503 -0.000050 -0.001815 7 8 9 10 11 12 1 C 0.003989 -0.042176 -0.039217 0.109364 -0.008876 -0.006322 2 O -0.035388 0.002501 -0.042510 -0.010762 0.000521 -0.000389 3 C 0.366348 0.005650 0.255643 0.000257 -0.000037 0.000257 4 C 0.003988 0.381083 0.230686 -0.006322 0.001097 0.109403 5 H 0.000078 -0.000193 0.002501 -0.018562 -0.000378 0.001039 6 H -0.072711 -0.000394 -0.051091 0.000720 0.000009 0.000721 7 H 0.617830 0.000078 -0.035391 -0.000074 0.000000 -0.000074 8 H 0.000078 0.540577 -0.036720 0.001039 -0.000033 -0.018582 9 O -0.035391 -0.036720 8.190582 -0.000388 -0.000011 -0.010774 10 C -0.000074 0.001039 -0.000388 4.999134 0.361920 -0.022699 11 H 0.000000 -0.000033 -0.000011 0.361920 0.613591 0.000136 12 C -0.000074 -0.018582 -0.010774 -0.022699 0.000136 4.999224 13 H 0.000000 -0.000382 0.000523 0.000136 -0.000004 0.361924 14 C 0.000006 0.002099 0.000473 0.553664 -0.042408 -0.043906 15 H 0.000000 0.000020 0.000001 -0.052140 -0.007996 0.006078 16 C 0.000006 -0.004217 0.000581 -0.043905 0.007376 0.553591 17 H 0.000000 0.000298 -0.000014 0.006077 -0.000145 -0.052144 18 C 0.000066 0.000286 0.000318 0.374429 -0.051198 -0.032968 19 H -0.000002 0.000003 -0.000028 -0.039394 -0.000658 0.002386 20 H 0.000261 -0.000050 0.000127 -0.033858 -0.000662 0.001387 21 C 0.000066 0.000458 -0.004499 -0.032982 0.005210 0.374419 22 H -0.000002 -0.000059 0.000029 0.002381 -0.000112 -0.039411 23 H 0.000260 0.000521 0.013079 0.001393 -0.000156 -0.033837 13 14 15 16 17 18 1 C 0.001099 -0.016847 0.000630 -0.022824 -0.000074 -0.004092 2 O -0.000011 0.000580 -0.000014 0.000473 0.000001 -0.004518 3 C -0.000038 -0.000127 0.000000 -0.000127 0.000000 -0.000472 4 C -0.008887 -0.022806 -0.000074 -0.016888 0.000630 -0.014411 5 H -0.000033 -0.004214 0.000297 0.002101 0.000020 0.000456 6 H 0.000009 -0.000062 0.000000 -0.000062 0.000000 0.000522 7 H 0.000000 0.000006 0.000000 0.000006 0.000000 0.000066 8 H -0.000382 0.002099 0.000020 -0.004217 0.000298 0.000286 9 O 0.000523 0.000473 0.000001 0.000581 -0.000014 0.000318 10 C 0.000136 0.553664 -0.052140 -0.043905 0.006077 0.374429 11 H -0.000004 -0.042408 -0.007996 0.007376 -0.000145 -0.051198 12 C 0.361924 -0.043906 0.006078 0.553591 -0.052144 -0.032968 13 H 0.613585 0.007377 -0.000145 -0.042411 -0.007996 0.005210 14 C 0.007377 4.906055 0.367117 0.509742 -0.051756 -0.023547 15 H -0.000145 0.367117 0.624268 -0.051760 -0.007412 0.005702 16 C -0.042411 0.509742 -0.051760 4.906202 0.367121 -0.031249 17 H -0.007996 -0.051756 -0.007412 0.367121 0.624267 -0.000155 18 C 0.005210 -0.023547 0.005702 -0.031249 -0.000155 5.060796 19 H -0.000112 -0.005850 -0.000050 0.001683 -0.000001 0.375790 20 H -0.000156 0.003490 -0.000199 0.001076 0.000017 0.352717 21 C -0.051195 -0.031242 -0.000155 -0.023544 0.005702 0.333714 22 H -0.000654 0.001688 -0.000001 -0.005862 -0.000050 -0.034050 23 H -0.000667 0.001074 0.000017 0.003494 -0.000199 -0.027701 19 20 21 22 23 1 C 0.002063 -0.010532 -0.014420 0.000342 0.000550 2 O 0.000029 0.013109 0.000320 -0.000028 0.000126 3 C -0.000014 -0.000299 -0.000470 -0.000014 -0.000297 4 C 0.000342 0.000549 -0.004115 0.002064 -0.010503 5 H -0.000059 0.000523 0.000286 0.000003 -0.000050 6 H 0.000091 -0.001823 0.000517 0.000091 -0.001815 7 H -0.000002 0.000261 0.000066 -0.000002 0.000260 8 H 0.000003 -0.000050 0.000458 -0.000059 0.000521 9 O -0.000028 0.000127 -0.004499 0.000029 0.013079 10 C -0.039394 -0.033858 -0.032982 0.002381 0.001393 11 H -0.000658 -0.000662 0.005210 -0.000112 -0.000156 12 C 0.002386 0.001387 0.374419 -0.039411 -0.033837 13 H -0.000112 -0.000156 -0.051195 -0.000654 -0.000667 14 C -0.005850 0.003490 -0.031242 0.001688 0.001074 15 H -0.000050 -0.000199 -0.000155 -0.000001 0.000017 16 C 0.001683 0.001076 -0.023544 -0.005862 0.003494 17 H -0.000001 0.000017 0.005702 -0.000050 -0.000199 18 C 0.375790 0.352717 0.333714 -0.034050 -0.027701 19 H 0.602035 -0.042553 -0.034053 -0.012431 0.004402 20 H -0.042553 0.606024 -0.027695 0.004405 -0.012428 21 C -0.034053 -0.027695 5.060756 0.375794 0.352738 22 H -0.012431 0.004405 0.375794 0.602027 -0.042544 23 H 0.004402 -0.012428 0.352738 -0.042544 0.606002 Mulliken charges: 1 1 C 0.074761 2 O -0.473895 3 C 0.198998 4 C 0.074758 5 H 0.168189 6 H 0.140419 7 H 0.150663 8 H 0.168191 9 O -0.473901 10 C -0.149430 11 H 0.122814 12 C -0.149458 13 H 0.122829 14 C -0.110601 15 H 0.115816 16 C -0.110596 17 H 0.115812 18 C -0.285647 19 H 0.146380 20 H 0.146571 21 C -0.285610 22 H 0.146395 23 H 0.146542 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242950 2 O -0.473895 3 C 0.490081 4 C 0.242949 9 O -0.473901 10 C -0.026616 12 C -0.026629 14 C 0.005215 16 C 0.005216 18 C 0.007304 21 C 0.007327 Electronic spatial extent (au): = 1462.6768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2873 Y= -0.0001 Z= -0.2486 Tot= 0.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0739 YY= -66.2541 ZZ= -61.0988 XY= 0.0000 XZ= -2.6010 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5983 YY= -1.7785 ZZ= 3.3768 XY= 0.0000 XZ= -2.6010 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2934 YYY= -0.0031 ZZZ= -4.6023 XYY= 4.5858 XXY= 0.0029 XXZ= 2.3325 XZZ= -4.2845 YZZ= 0.0008 YYZ= -4.6326 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0333 YYYY= -454.0400 ZZZZ= -400.8127 XXXY= -0.0026 XXXZ= -25.3199 YYYX= 0.0043 YYYZ= 0.0024 ZZZX= 1.4646 ZZZY= -0.0046 XXYY= -270.2627 XXZZ= -230.4330 YYZZ= -137.0242 XXYZ= 0.0047 YYXZ= -2.4766 ZZXY= 0.0018 N-N= 6.505544814240D+02 E-N=-2.466077169988D+03 KE= 4.958572117142D+02 1\1\GINC-CX1-102-19-1\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\07-Nov-2 017\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity \\Title Card Required\\0,1\C,-0.7399682006,0.6945571412,-0.9989214334\ O,-1.8235273093,1.1478059967,-0.2500605563\C,-2.4300241892,-0.00015105 88,0.3359284924\C,-0.739893855,-0.6944248872,-0.9990130008\H,-0.459616 8574,1.3448643344,-1.8107033331\H,-2.2591170768,-0.0002192548,1.421332 3357\H,-3.5073444409,-0.0001955658,0.1241784872\H,-0.4595491408,-1.344 5265523,-1.8109599656\O,-1.8233984014,-1.1479331254,-0.250219788\C,1.1 762673274,1.364825185,0.1164847893\H,1.0742451284,2.4450193928,0.02240 8403\C,1.1759223294,-1.3647219333,0.1161623999\H,1.0736194766,-2.44487 35012,0.0219263783\C,2.1185794883,0.703921334,-0.6565134041\H,2.684615 0586,1.2442607728,-1.4128574574\C,2.1184009897,-0.703904855,-0.6566972 326\H,2.6842443757,-1.244187654,-1.4132261427\C,0.7282461982,0.7791963 412,1.4401448427\H,1.4165373316,1.1419919897,2.2161534946\H,-0.2551775 706,1.1833766543,1.7041842965\C,0.7284621587,-0.7792423489,1.440087524 4\H,1.4174212453,-1.1418817935,2.2155797661\H,-0.2546760657,-1.1836726 118,1.7048261037\\Version=ES64L-G09RevD.01\State=1-A\HF=-500.4886504\R MSD=6.784e-09\RMSF=3.967e-06\Dipole=-0.1096563,-0.0000184,-0.1015658\Q uadrupole=-1.0533776,-1.3222842,2.3756618,0.0006543,-2.0543624,-0.0002 916\PG=C01 [X(C9H12O2)]\\@ BULLDOZER: SOMEONE WHO SLEEPS THROUGH SPEECHES. Job cpu time: 0 days 0 hours 24 minutes 31.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 18:07:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7399682006,0.6945571412,-0.9989214334 O,0,-1.8235273093,1.1478059967,-0.2500605563 C,0,-2.4300241892,-0.0001510588,0.3359284924 C,0,-0.739893855,-0.6944248872,-0.9990130008 H,0,-0.4596168574,1.3448643344,-1.8107033331 H,0,-2.2591170768,-0.0002192548,1.4213323357 H,0,-3.5073444409,-0.0001955658,0.1241784872 H,0,-0.4595491408,-1.3445265523,-1.8109599656 O,0,-1.8233984014,-1.1479331254,-0.250219788 C,0,1.1762673274,1.364825185,0.1164847893 H,0,1.0742451284,2.4450193928,0.022408403 C,0,1.1759223294,-1.3647219333,0.1161623999 H,0,1.0736194766,-2.4448735012,0.0219263783 C,0,2.1185794883,0.703921334,-0.6565134041 H,0,2.6846150586,1.2442607728,-1.4128574574 C,0,2.1184009897,-0.703904855,-0.6566972326 H,0,2.6842443757,-1.244187654,-1.4132261427 C,0,0.7282461982,0.7791963412,1.4401448427 H,0,1.4165373316,1.1419919897,2.2161534946 H,0,-0.2551775706,1.1833766543,1.7041842965 C,0,0.7284621587,-0.7792423489,1.4400875244 H,0,1.4174212453,-1.1418817935,2.2155797661 H,0,-0.2546760657,-1.1836726118,1.7048261037 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.389 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0773 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.3163 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4244 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0988 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.4244 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0773 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.393 calculate D2E/DX2 analytically ! ! R11 R(4,12) 2.3159 calculate D2E/DX2 analytically ! ! R12 R(6,20) 2.3445 calculate D2E/DX2 analytically ! ! R13 R(6,23) 2.3449 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0891 calculate D2E/DX2 analytically ! ! R15 R(10,14) 1.3865 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.5152 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.3865 calculate D2E/DX2 analytically ! ! R19 R(12,21) 1.5152 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0883 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.4078 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0883 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.0989 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0955 calculate D2E/DX2 analytically ! ! R25 R(18,21) 1.5584 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0989 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0955 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 108.9936 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.2761 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 106.8872 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 127.1285 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 106.8193 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 88.4468 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.8663 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 109.889 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 109.7842 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 107.384 calculate D2E/DX2 analytically ! ! A11 A(6,3,7) 110.0682 calculate D2E/DX2 analytically ! ! A12 A(6,3,9) 109.889 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.7846 calculate D2E/DX2 analytically ! ! A14 A(1,4,8) 127.124 calculate D2E/DX2 analytically ! ! A15 A(1,4,9) 108.9955 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 106.8249 calculate D2E/DX2 analytically ! ! A17 A(8,4,9) 114.2748 calculate D2E/DX2 analytically ! ! A18 A(8,4,12) 88.4522 calculate D2E/DX2 analytically ! ! A19 A(9,4,12) 106.8813 calculate D2E/DX2 analytically ! ! A20 A(3,6,20) 104.6015 calculate D2E/DX2 analytically ! ! A21 A(3,6,23) 104.6204 calculate D2E/DX2 analytically ! ! A22 A(20,6,23) 60.6312 calculate D2E/DX2 analytically ! ! A23 A(3,9,4) 106.8655 calculate D2E/DX2 analytically ! ! A24 A(1,10,11) 99.6666 calculate D2E/DX2 analytically ! ! A25 A(1,10,14) 98.9659 calculate D2E/DX2 analytically ! ! A26 A(1,10,18) 93.6819 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 119.2293 calculate D2E/DX2 analytically ! ! A28 A(11,10,18) 115.5388 calculate D2E/DX2 analytically ! ! A29 A(14,10,18) 120.2508 calculate D2E/DX2 analytically ! ! A30 A(4,12,13) 99.6535 calculate D2E/DX2 analytically ! ! A31 A(4,12,16) 98.9731 calculate D2E/DX2 analytically ! ! A32 A(4,12,21) 93.7044 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 119.2316 calculate D2E/DX2 analytically ! ! A34 A(13,12,21) 115.538 calculate D2E/DX2 analytically ! ! A35 A(16,12,21) 120.2418 calculate D2E/DX2 analytically ! ! A36 A(10,14,15) 120.2842 calculate D2E/DX2 analytically ! ! A37 A(10,14,16) 118.4682 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 119.7667 calculate D2E/DX2 analytically ! ! A39 A(12,16,14) 118.466 calculate D2E/DX2 analytically ! ! A40 A(12,16,17) 120.2859 calculate D2E/DX2 analytically ! ! A41 A(14,16,17) 119.7665 calculate D2E/DX2 analytically ! ! A42 A(10,18,19) 107.7044 calculate D2E/DX2 analytically ! ! A43 A(10,18,20) 109.4743 calculate D2E/DX2 analytically ! ! A44 A(10,18,21) 112.7329 calculate D2E/DX2 analytically ! ! A45 A(19,18,20) 105.6793 calculate D2E/DX2 analytically ! ! A46 A(19,18,21) 109.2741 calculate D2E/DX2 analytically ! ! A47 A(20,18,21) 111.6581 calculate D2E/DX2 analytically ! ! A48 A(6,20,18) 123.5003 calculate D2E/DX2 analytically ! ! A49 A(12,21,18) 112.7357 calculate D2E/DX2 analytically ! ! A50 A(12,21,22) 107.6954 calculate D2E/DX2 analytically ! ! A51 A(12,21,23) 109.4825 calculate D2E/DX2 analytically ! ! A52 A(18,21,22) 109.2728 calculate D2E/DX2 analytically ! ! A53 A(18,21,23) 111.6556 calculate D2E/DX2 analytically ! ! A54 A(22,21,23) 105.6805 calculate D2E/DX2 analytically ! ! A55 A(6,23,21) 123.4747 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 5.7798 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 154.5976 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) -109.3265 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,8) 143.6956 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,9) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -115.147 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.0065 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -143.702 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,12) 101.1509 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,8) -101.1542 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,9) 115.1503 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,12) 0.0032 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) -65.0476 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,14) 173.059 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,18) 51.6445 calculate D2E/DX2 analytically ! ! D16 D(4,1,10,11) 178.3947 calculate D2E/DX2 analytically ! ! D17 D(4,1,10,14) 56.5013 calculate D2E/DX2 analytically ! ! D18 D(4,1,10,18) -64.9131 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 49.8873 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,14) -72.0061 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,18) 166.5795 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,6) 110.2412 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,7) -128.5654 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,9) -9.2544 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,20) -27.5343 calculate D2E/DX2 analytically ! ! D26 D(2,3,6,23) -90.4178 calculate D2E/DX2 analytically ! ! D27 D(7,3,6,20) -148.5571 calculate D2E/DX2 analytically ! ! D28 D(7,3,6,23) 148.5594 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,20) 90.4196 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,23) 27.5361 calculate D2E/DX2 analytically ! ! D31 D(2,3,9,4) 9.2544 calculate D2E/DX2 analytically ! ! D32 D(6,3,9,4) -110.2412 calculate D2E/DX2 analytically ! ! D33 D(7,3,9,4) 128.5651 calculate D2E/DX2 analytically ! ! D34 D(1,4,9,3) -5.7801 calculate D2E/DX2 analytically ! ! D35 D(8,4,9,3) -154.5906 calculate D2E/DX2 analytically ! ! D36 D(12,4,9,3) 109.3306 calculate D2E/DX2 analytically ! ! D37 D(1,4,12,13) -178.405 calculate D2E/DX2 analytically ! ! D38 D(1,4,12,16) -56.5108 calculate D2E/DX2 analytically ! ! D39 D(1,4,12,21) 64.9007 calculate D2E/DX2 analytically ! ! D40 D(8,4,12,13) -49.8993 calculate D2E/DX2 analytically ! ! D41 D(8,4,12,16) 71.9949 calculate D2E/DX2 analytically ! ! D42 D(8,4,12,21) -166.5936 calculate D2E/DX2 analytically ! ! D43 D(9,4,12,13) 65.0353 calculate D2E/DX2 analytically ! ! D44 D(9,4,12,16) -173.0705 calculate D2E/DX2 analytically ! ! D45 D(9,4,12,21) -51.659 calculate D2E/DX2 analytically ! ! D46 D(3,6,20,18) -72.8779 calculate D2E/DX2 analytically ! ! D47 D(23,6,20,18) 25.9056 calculate D2E/DX2 analytically ! ! D48 D(3,6,23,21) 72.8223 calculate D2E/DX2 analytically ! ! D49 D(20,6,23,21) -25.9293 calculate D2E/DX2 analytically ! ! D50 D(1,10,14,15) 100.8585 calculate D2E/DX2 analytically ! ! D51 D(1,10,14,16) -65.2294 calculate D2E/DX2 analytically ! ! D52 D(11,10,14,15) -5.5854 calculate D2E/DX2 analytically ! ! D53 D(11,10,14,16) -171.6733 calculate D2E/DX2 analytically ! ! D54 D(18,10,14,15) -159.5121 calculate D2E/DX2 analytically ! ! D55 D(18,10,14,16) 34.4 calculate D2E/DX2 analytically ! ! D56 D(1,10,18,19) -169.3267 calculate D2E/DX2 analytically ! ! D57 D(1,10,18,20) -54.8839 calculate D2E/DX2 analytically ! ! D58 D(1,10,18,21) 70.0473 calculate D2E/DX2 analytically ! ! D59 D(11,10,18,19) -66.7804 calculate D2E/DX2 analytically ! ! D60 D(11,10,18,20) 47.6624 calculate D2E/DX2 analytically ! ! D61 D(11,10,18,21) 172.5936 calculate D2E/DX2 analytically ! ! D62 D(14,10,18,19) 88.0631 calculate D2E/DX2 analytically ! ! D63 D(14,10,18,20) -157.494 calculate D2E/DX2 analytically ! ! D64 D(14,10,18,21) -32.5629 calculate D2E/DX2 analytically ! ! D65 D(4,12,16,14) 65.2449 calculate D2E/DX2 analytically ! ! D66 D(4,12,16,17) -100.8397 calculate D2E/DX2 analytically ! ! D67 D(13,12,16,14) 171.6786 calculate D2E/DX2 analytically ! ! D68 D(13,12,16,17) 5.594 calculate D2E/DX2 analytically ! ! D69 D(21,12,16,14) -34.4132 calculate D2E/DX2 analytically ! ! D70 D(21,12,16,17) 159.5021 calculate D2E/DX2 analytically ! ! D71 D(4,12,21,18) -70.0187 calculate D2E/DX2 analytically ! ! D72 D(4,12,21,22) 169.3612 calculate D2E/DX2 analytically ! ! D73 D(4,12,21,23) 54.9175 calculate D2E/DX2 analytically ! ! D74 D(13,12,21,18) -172.5616 calculate D2E/DX2 analytically ! ! D75 D(13,12,21,22) 66.8183 calculate D2E/DX2 analytically ! ! D76 D(13,12,21,23) -47.6254 calculate D2E/DX2 analytically ! ! D77 D(16,12,21,18) 32.6119 calculate D2E/DX2 analytically ! ! D78 D(16,12,21,22) -88.0082 calculate D2E/DX2 analytically ! ! D79 D(16,12,21,23) 157.5481 calculate D2E/DX2 analytically ! ! D80 D(10,14,16,12) -0.0013 calculate D2E/DX2 analytically ! ! D81 D(10,14,16,17) 166.1575 calculate D2E/DX2 analytically ! ! D82 D(15,14,16,12) -166.1631 calculate D2E/DX2 analytically ! ! D83 D(15,14,16,17) -0.0043 calculate D2E/DX2 analytically ! ! D84 D(10,18,20,6) 101.628 calculate D2E/DX2 analytically ! ! D85 D(19,18,20,6) -142.6323 calculate D2E/DX2 analytically ! ! D86 D(21,18,20,6) -23.9239 calculate D2E/DX2 analytically ! ! D87 D(10,18,21,12) -0.031 calculate D2E/DX2 analytically ! ! D88 D(10,18,21,22) 119.6818 calculate D2E/DX2 analytically ! ! D89 D(10,18,21,23) -123.7734 calculate D2E/DX2 analytically ! ! D90 D(19,18,21,12) -119.7542 calculate D2E/DX2 analytically ! ! D91 D(19,18,21,22) -0.0414 calculate D2E/DX2 analytically ! ! D92 D(19,18,21,23) 116.5034 calculate D2E/DX2 analytically ! ! D93 D(20,18,21,12) 123.7003 calculate D2E/DX2 analytically ! ! D94 D(20,18,21,22) -116.5869 calculate D2E/DX2 analytically ! ! D95 D(20,18,21,23) -0.0421 calculate D2E/DX2 analytically ! ! D96 D(12,21,23,6) -101.5803 calculate D2E/DX2 analytically ! ! D97 D(18,21,23,6) 23.9796 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,6) 142.6859 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 -0.739968 0.694557 -0.998921 2 8 0 -1.823527 1.147806 -0.250061 3 6 0 -2.430024 -0.000151 0.335928 4 6 0 -0.739894 -0.694425 -0.999013 5 1 0 -0.459617 1.344864 -1.810703 6 1 0 -2.259117 -0.000219 1.421332 7 1 0 -3.507344 -0.000196 0.124178 8 1 0 -0.459549 -1.344527 -1.810960 9 8 0 -1.823398 -1.147933 -0.250220 10 6 0 1.176267 1.364825 0.116485 11 1 0 1.074245 2.445019 0.022408 12 6 0 1.175922 -1.364722 0.116162 13 1 0 1.073619 -2.444874 0.021926 14 6 0 2.118579 0.703921 -0.656513 15 1 0 2.684615 1.244261 -1.412857 16 6 0 2.118401 -0.703905 -0.656697 17 1 0 2.684244 -1.244188 -1.413226 18 6 0 0.728246 0.779196 1.440145 19 1 0 1.416537 1.141992 2.216153 20 1 0 -0.255178 1.183377 1.704184 21 6 0 0.728462 -0.779242 1.440088 22 1 0 1.417421 -1.141882 2.215580 23 1 0 -0.254676 -1.183673 1.704826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.392956 0.000000 3 C 2.262904 1.424439 0.000000 4 C 1.388982 2.264731 2.262880 0.000000 5 H 1.077259 2.081992 3.209299 2.212713 0.000000 6 H 2.940775 2.073947 1.098777 2.940754 3.936179 7 H 3.066334 2.072004 1.097933 3.066316 3.852479 8 H 2.212669 3.241692 3.209244 1.077257 2.689391 9 O 2.264762 2.295739 1.424419 1.392962 3.241766 10 C 2.316322 3.029888 3.862208 3.025974 2.527958 11 H 2.720037 3.186548 4.284514 3.767030 2.631230 12 C 3.025670 3.929836 3.861761 2.315873 3.705355 13 H 3.766597 4.623287 4.283782 2.719415 4.480118 14 C 2.878997 3.987787 4.708551 3.200554 2.896560 15 H 3.493034 4.656688 5.546742 3.956897 3.170898 16 C 3.200482 4.374127 4.708370 2.878736 3.489321 17 H 3.956717 5.233984 5.546432 3.492640 4.092071 18 C 2.848133 3.082891 3.435309 3.205696 3.506995 19 H 3.897104 4.071887 4.431227 4.284847 4.447099 20 H 2.789399 2.506005 2.828926 3.326915 3.524530 21 C 3.205797 3.617011 3.435431 2.848241 4.060911 22 H 4.284840 4.671809 4.431645 3.897157 5.090986 23 H 3.327688 3.423254 2.829619 2.790259 4.335256 6 7 8 9 10 6 H 0.000000 7 H 1.800189 0.000000 8 H 3.936156 3.852407 0.000000 9 O 2.073930 2.071992 2.081981 0.000000 10 C 3.920184 4.878479 3.705607 3.930194 0.000000 11 H 4.364342 5.194266 4.480449 4.623848 1.089072 12 C 3.919800 4.878010 2.527642 3.029382 2.729547 13 H 4.363692 5.193471 2.630749 3.185723 3.812254 14 C 4.896681 5.723310 3.489360 4.374200 1.386460 15 H 5.832825 6.500116 4.092197 5.234167 2.151403 16 C 4.896534 5.723110 2.896299 3.987501 2.401056 17 H 5.832581 6.499762 3.170441 4.656253 3.379491 18 C 3.087423 4.503271 4.060879 3.616912 1.515177 19 H 3.930245 5.470426 5.091180 4.671610 2.125087 20 H 2.344500 3.804451 4.334547 3.422575 2.145402 21 C 3.087533 4.503397 3.507168 3.083028 2.559195 22 H 3.930796 5.470898 4.447146 4.072237 3.278404 23 H 2.344934 3.805117 3.525422 2.506865 3.326450 11 12 13 14 15 11 H 0.000000 12 C 3.812251 0.000000 13 H 4.889893 1.089070 0.000000 14 C 2.140792 2.401024 3.386315 0.000000 15 H 2.468826 3.379474 4.273596 1.088310 0.000000 16 C 3.386321 1.386455 2.140811 1.407826 2.165116 17 H 4.273569 2.151417 2.468891 2.165114 2.488448 18 C 2.214646 2.559244 3.539103 2.516877 3.490456 19 H 2.574405 3.278944 4.218747 2.989479 3.845543 20 H 2.487464 3.326059 4.214249 3.381936 4.285095 21 C 3.539102 1.515185 2.214643 2.920263 4.007542 22 H 4.218250 2.124978 2.574510 3.485331 4.523827 23 H 4.214732 2.145517 2.487398 3.843342 4.924860 16 17 18 19 20 16 C 0.000000 17 H 1.088311 0.000000 18 C 2.920422 4.007710 0.000000 19 H 3.486147 4.524747 1.098888 0.000000 20 H 3.843107 4.924583 1.095537 1.748844 0.000000 21 C 2.516766 3.490366 1.558439 2.183316 2.211146 22 H 2.988841 3.844937 2.183301 2.283874 2.909629 23 H 3.382080 4.285226 2.211119 2.909145 2.367049 21 22 23 21 C 0.000000 22 H 1.098890 0.000000 23 H 1.095541 1.748864 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 -0.758516 0.694303 -0.971694 2 8 0 -1.816113 1.147863 -0.186774 3 6 0 -2.402522 0.000133 0.419746 4 6 0 -0.758527 -0.694679 -0.971349 5 1 0 -0.505729 1.344336 -1.792695 6 1 0 -2.195019 0.000393 1.498752 7 1 0 -3.486384 0.000097 0.244537 8 1 0 -0.505829 -1.345055 -1.792103 9 8 0 -1.816125 -1.147876 -0.186211 10 6 0 1.194371 1.364788 0.078083 11 1 0 1.089290 2.444960 -0.012833 12 6 0 1.193854 -1.364759 0.078636 13 1 0 1.088360 -2.444933 -0.011746 14 6 0 2.109974 0.703576 -0.726120 15 1 0 2.650149 1.243638 -1.501338 16 6 0 2.109706 -0.704250 -0.725852 17 1 0 2.649619 -1.244810 -1.500906 18 6 0 0.791318 0.779607 1.416317 19 1 0 1.505471 1.142598 2.168499 20 1 0 -0.182593 1.183939 1.713323 21 6 0 0.791440 -0.778832 1.416746 22 1 0 1.506200 -1.141276 2.168619 23 1 0 -0.182210 -1.183110 1.714697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9098932 1.0129439 0.9488428 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 650.5544814240 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.488650414 A.U. after 1 cycles NFock= 1 Conv=0.42D-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=164636415. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.54D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.82D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.30D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.14D-10 3.77D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.09D-13 1.07D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.71D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.85D-15 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 101.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17684 -10.29228 -10.23857 -10.23798 Alpha occ. eigenvalues -- -10.18644 -10.18642 -10.18041 -10.18023 -10.16938 Alpha occ. eigenvalues -- -10.16887 -1.10718 -1.01318 -0.82908 -0.76592 Alpha occ. eigenvalues -- -0.73369 -0.72871 -0.64377 -0.61451 -0.60402 Alpha occ. eigenvalues -- -0.58469 -0.53240 -0.51161 -0.49418 -0.47020 Alpha occ. eigenvalues -- -0.44667 -0.44355 -0.44095 -0.40559 -0.39795 Alpha occ. eigenvalues -- -0.38966 -0.38411 -0.37339 -0.35527 -0.34889 Alpha occ. eigenvalues -- -0.32857 -0.31942 -0.31709 -0.28629 -0.19804 Alpha occ. eigenvalues -- -0.18561 Alpha virt. eigenvalues -- -0.00704 0.01024 0.08385 0.11234 0.11915 Alpha virt. eigenvalues -- 0.12237 0.12314 0.13515 0.14421 0.14523 Alpha virt. eigenvalues -- 0.16396 0.17141 0.17764 0.19271 0.19779 Alpha virt. eigenvalues -- 0.20297 0.22915 0.23611 0.24283 0.24900 Alpha virt. eigenvalues -- 0.30433 0.31369 0.32664 0.37018 0.43215 Alpha virt. eigenvalues -- 0.47396 0.47803 0.49143 0.50842 0.52320 Alpha virt. eigenvalues -- 0.54658 0.54787 0.54868 0.56893 0.57930 Alpha virt. eigenvalues -- 0.60744 0.61333 0.61827 0.63628 0.66304 Alpha virt. eigenvalues -- 0.67859 0.71278 0.72286 0.74096 0.75183 Alpha virt. eigenvalues -- 0.77541 0.79567 0.79880 0.81092 0.82846 Alpha virt. eigenvalues -- 0.84249 0.85443 0.86448 0.88057 0.88439 Alpha virt. eigenvalues -- 0.88522 0.88712 0.89804 0.91405 0.93714 Alpha virt. eigenvalues -- 0.94034 0.95129 1.00788 1.01441 1.02279 Alpha virt. eigenvalues -- 1.02747 1.09221 1.09936 1.11411 1.14923 Alpha virt. eigenvalues -- 1.15209 1.18971 1.20397 1.25119 1.26420 Alpha virt. eigenvalues -- 1.36726 1.37066 1.39830 1.42645 1.43214 Alpha virt. eigenvalues -- 1.43859 1.47570 1.49209 1.52646 1.58527 Alpha virt. eigenvalues -- 1.64007 1.66117 1.72049 1.72336 1.75850 Alpha virt. eigenvalues -- 1.77080 1.79421 1.86002 1.87793 1.88550 Alpha virt. eigenvalues -- 1.90833 1.93568 1.95810 1.97655 1.97839 Alpha virt. eigenvalues -- 1.98082 2.00041 2.01939 2.04188 2.08899 Alpha virt. eigenvalues -- 2.12014 2.14099 2.15973 2.23046 2.25494 Alpha virt. eigenvalues -- 2.26182 2.28038 2.29178 2.30986 2.31867 Alpha virt. eigenvalues -- 2.37097 2.40148 2.43424 2.44805 2.45154 Alpha virt. eigenvalues -- 2.48409 2.52193 2.54524 2.59899 2.62746 Alpha virt. eigenvalues -- 2.64518 2.67559 2.69298 2.69450 2.73612 Alpha virt. eigenvalues -- 2.76558 2.80415 2.86704 2.88010 2.94461 Alpha virt. eigenvalues -- 3.10574 3.13130 4.00600 4.10593 4.12766 Alpha virt. eigenvalues -- 4.25199 4.26807 4.36217 4.37016 4.44868 Alpha virt. eigenvalues -- 4.48926 4.64969 4.87440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.923628 0.230695 -0.058157 0.490443 0.381077 0.004894 2 O 0.230695 8.190552 0.255634 -0.039221 -0.036718 -0.051088 3 C -0.058157 0.255634 4.669263 -0.058160 0.005651 0.360512 4 C 0.490443 -0.039221 -0.058160 4.923624 -0.042174 0.004894 5 H 0.381077 -0.036718 0.005651 -0.042174 0.540555 -0.000394 6 H 0.004894 -0.051088 0.360512 0.004894 -0.000394 0.666040 7 H 0.003989 -0.035388 0.366348 0.003988 0.000078 -0.072711 8 H -0.042176 0.002501 0.005650 0.381083 -0.000193 -0.000394 9 O -0.039217 -0.042510 0.255643 0.230686 0.002501 -0.051091 10 C 0.109364 -0.010762 0.000257 -0.006322 -0.018562 0.000720 11 H -0.008876 0.000521 -0.000037 0.001097 -0.000378 0.000009 12 C -0.006322 -0.000389 0.000257 0.109403 0.001039 0.000721 13 H 0.001099 -0.000011 -0.000038 -0.008887 -0.000033 0.000009 14 C -0.016847 0.000580 -0.000127 -0.022806 -0.004214 -0.000062 15 H 0.000630 -0.000014 0.000000 -0.000074 0.000297 0.000000 16 C -0.022824 0.000473 -0.000127 -0.016888 0.002101 -0.000062 17 H -0.000074 0.000001 0.000000 0.000630 0.000020 0.000000 18 C -0.004092 -0.004518 -0.000472 -0.014411 0.000456 0.000522 19 H 0.002063 0.000029 -0.000014 0.000342 -0.000059 0.000091 20 H -0.010532 0.013109 -0.000299 0.000549 0.000523 -0.001823 21 C -0.014420 0.000320 -0.000470 -0.004115 0.000286 0.000517 22 H 0.000342 -0.000028 -0.000014 0.002064 0.000003 0.000091 23 H 0.000550 0.000126 -0.000297 -0.010503 -0.000050 -0.001815 7 8 9 10 11 12 1 C 0.003989 -0.042176 -0.039217 0.109364 -0.008876 -0.006322 2 O -0.035388 0.002501 -0.042510 -0.010762 0.000521 -0.000389 3 C 0.366348 0.005650 0.255643 0.000257 -0.000037 0.000257 4 C 0.003988 0.381083 0.230686 -0.006322 0.001097 0.109403 5 H 0.000078 -0.000193 0.002501 -0.018562 -0.000378 0.001039 6 H -0.072711 -0.000394 -0.051091 0.000720 0.000009 0.000721 7 H 0.617831 0.000078 -0.035391 -0.000074 0.000000 -0.000074 8 H 0.000078 0.540577 -0.036720 0.001039 -0.000033 -0.018582 9 O -0.035391 -0.036720 8.190582 -0.000388 -0.000011 -0.010774 10 C -0.000074 0.001039 -0.000388 4.999135 0.361920 -0.022699 11 H 0.000000 -0.000033 -0.000011 0.361920 0.613591 0.000136 12 C -0.000074 -0.018582 -0.010774 -0.022699 0.000136 4.999223 13 H 0.000000 -0.000382 0.000523 0.000136 -0.000004 0.361924 14 C 0.000006 0.002099 0.000473 0.553664 -0.042408 -0.043906 15 H 0.000000 0.000020 0.000001 -0.052140 -0.007996 0.006078 16 C 0.000006 -0.004217 0.000581 -0.043905 0.007376 0.553591 17 H 0.000000 0.000298 -0.000014 0.006077 -0.000145 -0.052144 18 C 0.000066 0.000286 0.000318 0.374429 -0.051198 -0.032968 19 H -0.000002 0.000003 -0.000028 -0.039394 -0.000658 0.002386 20 H 0.000261 -0.000050 0.000127 -0.033858 -0.000662 0.001387 21 C 0.000066 0.000458 -0.004499 -0.032982 0.005210 0.374419 22 H -0.000002 -0.000059 0.000029 0.002381 -0.000112 -0.039411 23 H 0.000260 0.000521 0.013079 0.001393 -0.000156 -0.033837 13 14 15 16 17 18 1 C 0.001099 -0.016847 0.000630 -0.022824 -0.000074 -0.004092 2 O -0.000011 0.000580 -0.000014 0.000473 0.000001 -0.004518 3 C -0.000038 -0.000127 0.000000 -0.000127 0.000000 -0.000472 4 C -0.008887 -0.022806 -0.000074 -0.016888 0.000630 -0.014411 5 H -0.000033 -0.004214 0.000297 0.002101 0.000020 0.000456 6 H 0.000009 -0.000062 0.000000 -0.000062 0.000000 0.000522 7 H 0.000000 0.000006 0.000000 0.000006 0.000000 0.000066 8 H -0.000382 0.002099 0.000020 -0.004217 0.000298 0.000286 9 O 0.000523 0.000473 0.000001 0.000581 -0.000014 0.000318 10 C 0.000136 0.553664 -0.052140 -0.043905 0.006077 0.374429 11 H -0.000004 -0.042408 -0.007996 0.007376 -0.000145 -0.051198 12 C 0.361924 -0.043906 0.006078 0.553591 -0.052144 -0.032968 13 H 0.613585 0.007377 -0.000145 -0.042411 -0.007996 0.005210 14 C 0.007377 4.906055 0.367117 0.509742 -0.051756 -0.023547 15 H -0.000145 0.367117 0.624268 -0.051760 -0.007412 0.005702 16 C -0.042411 0.509742 -0.051760 4.906203 0.367121 -0.031249 17 H -0.007996 -0.051756 -0.007412 0.367121 0.624267 -0.000155 18 C 0.005210 -0.023547 0.005702 -0.031249 -0.000155 5.060796 19 H -0.000112 -0.005850 -0.000050 0.001683 -0.000001 0.375790 20 H -0.000156 0.003490 -0.000199 0.001076 0.000017 0.352717 21 C -0.051195 -0.031242 -0.000155 -0.023544 0.005702 0.333714 22 H -0.000654 0.001688 -0.000001 -0.005862 -0.000050 -0.034050 23 H -0.000667 0.001074 0.000017 0.003494 -0.000199 -0.027701 19 20 21 22 23 1 C 0.002063 -0.010532 -0.014420 0.000342 0.000550 2 O 0.000029 0.013109 0.000320 -0.000028 0.000126 3 C -0.000014 -0.000299 -0.000470 -0.000014 -0.000297 4 C 0.000342 0.000549 -0.004115 0.002064 -0.010503 5 H -0.000059 0.000523 0.000286 0.000003 -0.000050 6 H 0.000091 -0.001823 0.000517 0.000091 -0.001815 7 H -0.000002 0.000261 0.000066 -0.000002 0.000260 8 H 0.000003 -0.000050 0.000458 -0.000059 0.000521 9 O -0.000028 0.000127 -0.004499 0.000029 0.013079 10 C -0.039394 -0.033858 -0.032982 0.002381 0.001393 11 H -0.000658 -0.000662 0.005210 -0.000112 -0.000156 12 C 0.002386 0.001387 0.374419 -0.039411 -0.033837 13 H -0.000112 -0.000156 -0.051195 -0.000654 -0.000667 14 C -0.005850 0.003490 -0.031242 0.001688 0.001074 15 H -0.000050 -0.000199 -0.000155 -0.000001 0.000017 16 C 0.001683 0.001076 -0.023544 -0.005862 0.003494 17 H -0.000001 0.000017 0.005702 -0.000050 -0.000199 18 C 0.375790 0.352717 0.333714 -0.034050 -0.027701 19 H 0.602035 -0.042553 -0.034053 -0.012431 0.004402 20 H -0.042553 0.606024 -0.027695 0.004405 -0.012428 21 C -0.034053 -0.027695 5.060755 0.375794 0.352738 22 H -0.012431 0.004405 0.375794 0.602027 -0.042544 23 H 0.004402 -0.012428 0.352738 -0.042544 0.606002 Mulliken charges: 1 1 C 0.074761 2 O -0.473894 3 C 0.198999 4 C 0.074758 5 H 0.168189 6 H 0.140419 7 H 0.150663 8 H 0.168191 9 O -0.473901 10 C -0.149431 11 H 0.122814 12 C -0.149457 13 H 0.122829 14 C -0.110601 15 H 0.115816 16 C -0.110597 17 H 0.115812 18 C -0.285647 19 H 0.146380 20 H 0.146571 21 C -0.285609 22 H 0.146395 23 H 0.146541 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242950 2 O -0.473894 3 C 0.490080 4 C 0.242949 9 O -0.473901 10 C -0.026617 12 C -0.026628 14 C 0.005215 16 C 0.005215 18 C 0.007304 21 C 0.007327 APT charges: 1 1 C 0.345168 2 O -0.678415 3 C 0.787892 4 C 0.345132 5 H 0.008445 6 H -0.070635 7 H -0.077883 8 H 0.008436 9 O -0.678293 10 C 0.123610 11 H -0.027017 12 C 0.123712 13 H -0.026999 14 C -0.099088 15 H 0.001878 16 C -0.099281 17 H 0.001881 18 C 0.068905 19 H -0.041893 20 H -0.021282 21 C 0.068930 22 H -0.041896 23 H -0.021307 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353613 2 O -0.678415 3 C 0.639374 4 C 0.353568 9 O -0.678293 10 C 0.096593 12 C 0.096713 14 C -0.097210 16 C -0.097400 18 C 0.005730 21 C 0.005727 Electronic spatial extent (au): = 1462.6768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2873 Y= -0.0001 Z= -0.2486 Tot= 0.3799 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0739 YY= -66.2542 ZZ= -61.0988 XY= 0.0000 XZ= -2.6010 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5983 YY= -1.7785 ZZ= 3.3768 XY= 0.0000 XZ= -2.6010 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.2934 YYY= -0.0031 ZZZ= -4.6023 XYY= 4.5858 XXY= 0.0029 XXZ= 2.3325 XZZ= -4.2845 YZZ= 0.0008 YYZ= -4.6326 XYZ= -0.0021 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.0335 YYYY= -454.0401 ZZZZ= -400.8128 XXXY= -0.0026 XXXZ= -25.3199 YYYX= 0.0043 YYYZ= 0.0024 ZZZX= 1.4646 ZZZY= -0.0046 XXYY= -270.2628 XXZZ= -230.4331 YYZZ= -137.0242 XXYZ= 0.0047 YYXZ= -2.4766 ZZXY= 0.0018 N-N= 6.505544814240D+02 E-N=-2.466077158537D+03 KE= 4.958572083718D+02 Exact polarizability: 121.138 -0.001 96.585 -6.415 0.001 86.085 Approx polarizability: 203.906 -0.009 180.152 -8.234 -0.005 127.238 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 --- -529.1462 -15.5502 -12.8861 -0.0008 -0.0004 -0.0004 Low frequencies --- 7.1160 95.4027 125.4497 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.2868279 5.1372802 8.9027642 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 -- -529.1461 95.3184 125.4491 Red. masses -- 6.9132 4.2533 2.5020 Frc consts -- 1.1405 0.0228 0.0232 IR Inten -- 0.3973 0.0145 10.2885 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.10 0.20 0.05 -0.06 -0.05 0.00 0.00 -0.02 2 8 0.03 -0.02 -0.03 0.03 0.08 -0.15 -0.10 -0.01 -0.13 3 6 0.04 0.00 -0.01 0.00 0.18 0.00 0.18 0.00 0.14 4 6 0.28 -0.10 0.20 -0.05 -0.06 0.05 0.00 0.00 -0.02 5 1 -0.23 -0.15 -0.19 0.07 -0.17 -0.14 0.04 0.00 -0.01 6 1 0.04 0.00 -0.01 0.00 0.29 0.00 0.66 0.00 0.05 7 1 0.04 0.00 -0.01 0.00 0.19 0.00 0.11 0.00 0.63 8 1 -0.23 0.15 -0.19 -0.07 -0.17 0.14 0.04 0.00 -0.01 9 8 0.03 0.02 -0.03 -0.03 0.08 0.15 -0.10 0.01 -0.14 10 6 -0.33 -0.08 -0.14 -0.20 -0.06 0.01 -0.01 0.00 0.03 11 1 -0.16 -0.06 -0.05 -0.32 -0.07 0.06 -0.02 0.00 0.03 12 6 -0.33 0.08 -0.14 0.20 -0.06 -0.01 -0.01 0.00 0.03 13 1 -0.16 0.06 -0.05 0.32 -0.07 -0.06 -0.01 0.00 0.03 14 6 -0.01 -0.06 -0.03 -0.08 0.09 0.01 -0.02 0.00 0.02 15 1 0.16 0.00 0.14 -0.15 0.17 0.02 -0.04 0.00 0.00 16 6 -0.01 0.06 -0.03 0.08 0.09 -0.01 -0.02 0.00 0.02 17 1 0.16 0.00 0.14 0.15 0.17 -0.02 -0.04 0.00 0.01 18 6 0.00 0.00 0.02 -0.07 -0.14 0.02 0.03 0.00 0.04 19 1 0.11 0.02 -0.11 -0.04 -0.10 -0.03 0.07 -0.01 0.01 20 1 0.03 -0.01 0.15 -0.07 -0.23 0.11 0.05 0.01 0.09 21 6 0.00 0.00 0.02 0.07 -0.14 -0.02 0.03 0.00 0.04 22 1 0.11 -0.02 -0.11 0.04 -0.10 0.03 0.06 0.01 0.02 23 1 0.03 0.01 0.15 0.07 -0.23 -0.11 0.05 -0.01 0.09 4 5 6 A A A Frequencies -- 132.2046 173.0483 206.3855 Red. masses -- 4.5916 3.9165 1.8533 Frc consts -- 0.0473 0.0691 0.0465 IR Inten -- 0.0303 0.3240 0.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 0.09 -0.02 0.00 -0.09 0.01 0.01 0.00 2 8 0.08 0.02 0.19 0.11 0.00 0.09 0.04 0.02 0.05 3 6 0.00 -0.03 0.00 0.19 0.00 0.16 0.00 0.01 0.00 4 6 -0.06 0.07 -0.09 -0.02 0.00 -0.09 -0.01 0.01 0.00 5 1 -0.09 0.10 0.07 -0.09 0.01 -0.10 0.00 0.02 0.01 6 1 -0.01 -0.23 0.00 0.32 0.00 0.13 0.00 -0.04 0.00 7 1 0.00 0.05 -0.01 0.17 0.00 0.29 0.00 0.05 0.00 8 1 0.09 0.10 -0.07 -0.09 -0.01 -0.10 0.00 0.02 -0.01 9 8 -0.08 0.02 -0.19 0.11 0.00 0.09 -0.04 0.02 -0.05 10 6 -0.20 -0.07 -0.17 -0.04 0.00 -0.05 0.00 -0.02 -0.01 11 1 -0.27 -0.08 -0.22 -0.04 0.00 -0.07 0.02 -0.01 -0.02 12 6 0.20 -0.07 0.17 -0.04 0.00 -0.05 0.00 -0.02 0.01 13 1 0.27 -0.08 0.22 -0.04 0.00 -0.07 -0.02 -0.01 0.02 14 6 -0.08 -0.03 -0.08 0.05 0.00 0.06 0.02 -0.03 0.03 15 1 -0.15 -0.06 -0.15 0.15 0.00 0.13 0.06 -0.02 0.06 16 6 0.08 -0.03 0.08 0.05 0.00 0.06 -0.02 -0.03 -0.03 17 1 0.15 -0.06 0.15 0.15 0.00 0.13 -0.06 -0.02 -0.06 18 6 0.03 0.02 -0.05 -0.21 0.00 -0.10 -0.17 0.01 -0.05 19 1 0.20 0.05 -0.23 -0.30 -0.01 -0.02 -0.43 0.21 0.10 20 1 0.10 0.06 0.12 -0.23 0.02 -0.22 -0.31 -0.16 -0.31 21 6 -0.03 0.02 0.05 -0.21 0.00 -0.10 0.17 0.01 0.05 22 1 -0.20 0.05 0.23 -0.30 0.01 -0.02 0.43 0.21 -0.10 23 1 -0.10 0.06 -0.12 -0.24 -0.02 -0.22 0.31 -0.16 0.31 7 8 9 A A A Frequencies -- 243.4132 278.1378 368.3745 Red. masses -- 6.9032 4.5678 3.0249 Frc consts -- 0.2410 0.2082 0.2418 IR Inten -- 0.3651 0.2467 0.6426 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.12 0.00 0.16 2 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 3 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 4 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.12 0.00 0.16 5 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 6 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.06 0.00 0.00 7 1 0.00 0.34 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 8 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 9 8 -0.30 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 10 6 0.05 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 11 1 0.00 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 12 6 -0.05 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 13 1 0.01 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 14 6 0.02 0.12 0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.13 15 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.15 0.02 -0.18 16 6 -0.02 0.12 -0.03 -0.25 0.00 -0.08 -0.04 0.00 -0.13 17 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.15 -0.02 -0.18 18 6 0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 19 1 0.06 0.00 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 20 1 0.06 0.11 0.06 0.01 0.00 0.14 -0.19 0.01 -0.28 21 6 -0.04 0.07 -0.05 0.00 0.00 0.11 -0.12 0.00 -0.04 22 1 -0.06 0.00 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 23 1 -0.06 0.11 -0.06 0.01 0.00 0.14 -0.19 -0.01 -0.28 10 11 12 A A A Frequencies -- 506.5305 539.6400 593.1278 Red. masses -- 4.7269 4.0435 3.8720 Frc consts -- 0.7146 0.6938 0.8026 IR Inten -- 6.6503 0.8125 0.0334 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 0.17 -0.01 0.00 -0.04 0.19 0.00 0.18 2 8 -0.07 -0.03 -0.06 0.01 -0.01 0.02 -0.05 -0.03 -0.06 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 -0.20 0.00 -0.17 0.01 0.00 0.04 -0.19 0.00 -0.18 5 1 0.13 -0.03 0.12 -0.10 -0.05 -0.11 0.24 0.04 0.23 6 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 7 1 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.13 -0.03 -0.12 0.10 -0.05 0.11 -0.23 0.04 -0.22 9 8 0.07 -0.03 0.06 -0.01 -0.01 -0.02 0.05 -0.03 0.06 10 6 -0.11 -0.04 -0.02 0.02 0.03 -0.14 0.10 0.04 -0.01 11 1 0.03 -0.03 -0.05 -0.01 0.05 0.10 -0.05 0.02 0.02 12 6 0.11 -0.04 0.02 -0.02 0.03 0.14 -0.10 0.03 0.01 13 1 -0.03 -0.03 0.05 0.01 0.05 -0.10 0.05 0.02 -0.02 14 6 0.14 -0.04 0.20 0.21 0.14 0.00 -0.04 0.06 -0.16 15 1 0.31 0.03 0.37 0.45 0.05 0.10 -0.18 -0.04 -0.33 16 6 -0.14 -0.04 -0.20 -0.21 0.14 0.00 0.03 0.06 0.17 17 1 -0.31 0.03 -0.37 -0.45 0.05 -0.10 0.18 -0.04 0.34 18 6 -0.02 0.11 0.05 0.03 -0.15 -0.16 0.01 -0.06 -0.05 19 1 0.10 0.10 -0.06 0.09 -0.09 -0.25 -0.17 -0.03 0.11 20 1 0.02 0.10 0.17 0.07 -0.09 -0.12 -0.05 -0.08 -0.25 21 6 0.02 0.11 -0.05 -0.03 -0.15 0.16 -0.01 -0.07 0.04 22 1 -0.10 0.10 0.06 -0.09 -0.09 0.25 0.17 -0.03 -0.12 23 1 -0.02 0.10 -0.17 -0.07 -0.09 0.12 0.06 -0.08 0.25 13 14 15 A A A Frequencies -- 594.5634 707.1388 745.7132 Red. masses -- 5.4198 1.2345 5.5492 Frc consts -- 1.1288 0.3637 1.8181 IR Inten -- 0.9346 31.3906 1.9566 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 2 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 3 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.12 0.00 -0.13 4 6 0.06 0.02 0.08 0.01 -0.02 -0.03 -0.09 -0.02 0.09 5 1 0.20 0.00 0.14 -0.27 -0.06 -0.19 0.14 -0.22 -0.03 6 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 7 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 8 1 0.21 0.00 0.15 -0.27 0.06 -0.19 0.14 0.22 -0.03 9 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 10 6 -0.02 0.31 -0.02 0.02 0.05 0.01 -0.01 -0.01 -0.01 11 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 12 6 -0.01 -0.31 -0.02 0.02 -0.05 0.01 -0.01 0.01 -0.01 13 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 14 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 15 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.28 0.07 0.22 16 6 -0.14 -0.03 0.16 -0.04 0.02 -0.04 -0.03 0.01 -0.04 17 1 -0.03 0.21 0.07 0.31 -0.03 0.24 0.28 -0.07 0.22 18 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 19 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.06 -0.04 -0.05 20 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.05 0.08 21 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 22 1 0.14 0.12 -0.20 -0.01 -0.01 0.02 0.06 0.04 -0.05 23 1 0.09 0.04 0.04 0.00 0.02 0.02 0.03 -0.05 0.08 16 17 18 A A A Frequencies -- 781.9901 812.0422 834.4646 Red. masses -- 1.2038 1.8107 1.4706 Frc consts -- 0.4337 0.7035 0.6034 IR Inten -- 8.8610 0.0000 19.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.08 -0.07 0.02 0.08 0.05 -0.04 2 8 0.01 -0.04 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 3 6 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.03 0.00 4 6 -0.01 0.02 0.00 0.08 -0.07 -0.02 -0.08 0.05 0.05 5 1 0.36 0.21 0.32 0.18 0.05 0.21 -0.36 -0.21 -0.42 6 1 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 8 1 0.36 -0.21 0.32 -0.18 0.05 -0.22 0.36 -0.21 0.42 9 8 0.01 0.04 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 10 6 -0.02 -0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 11 1 0.06 -0.03 0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.11 12 6 -0.02 0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 13 1 0.06 0.03 0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 14 6 -0.03 0.00 -0.03 0.10 0.04 0.03 0.06 0.01 0.00 15 1 0.22 0.09 0.21 -0.14 0.00 -0.17 -0.14 -0.04 -0.18 16 6 -0.03 0.00 -0.03 -0.10 0.04 -0.03 -0.06 0.01 0.00 17 1 0.22 -0.09 0.21 0.14 0.00 0.17 0.14 -0.04 0.18 18 6 -0.03 -0.03 -0.02 0.03 0.02 0.03 0.02 0.01 0.06 19 1 0.15 -0.12 -0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 20 1 0.07 0.09 0.16 0.00 0.04 -0.11 -0.03 -0.01 -0.05 21 6 -0.03 0.03 -0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 22 1 0.15 0.12 -0.15 0.06 0.03 -0.11 0.07 -0.01 -0.15 23 1 0.07 -0.09 0.16 0.00 0.04 0.11 0.03 -0.02 0.06 19 20 21 A A A Frequencies -- 838.0796 854.8470 875.6581 Red. masses -- 2.1240 1.4924 3.3212 Frc consts -- 0.8790 0.6426 1.5004 IR Inten -- 0.0228 0.1684 20.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.17 -0.08 2 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 4 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.17 0.08 5 1 -0.05 -0.05 -0.05 -0.19 -0.12 -0.16 0.34 0.38 0.19 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 8 1 -0.06 0.05 -0.05 -0.19 0.12 -0.16 -0.34 0.38 -0.19 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 10 6 0.03 0.08 -0.04 0.02 -0.05 0.05 0.00 -0.04 0.01 11 1 0.02 0.06 -0.22 0.14 -0.03 0.20 -0.21 -0.07 -0.09 12 6 0.03 -0.08 -0.04 0.02 0.05 0.05 0.00 -0.04 -0.01 13 1 0.01 -0.06 -0.23 0.14 0.03 0.20 0.21 -0.07 0.09 14 6 0.05 0.01 -0.05 0.01 -0.01 0.04 0.04 0.02 0.03 15 1 0.00 -0.02 -0.10 -0.27 0.01 -0.14 -0.14 0.01 -0.10 16 6 0.05 -0.01 -0.05 0.01 0.01 0.04 -0.04 0.02 -0.03 17 1 0.00 0.02 -0.11 -0.27 -0.01 -0.15 0.13 0.01 0.10 18 6 -0.11 0.13 0.10 -0.04 -0.07 -0.09 0.02 0.01 -0.01 19 1 0.22 -0.17 -0.07 0.21 -0.30 -0.21 0.00 0.03 0.00 20 1 0.09 0.41 0.35 0.13 0.16 0.16 0.01 0.04 -0.05 21 6 -0.11 -0.13 0.10 -0.04 0.07 -0.09 -0.02 0.01 0.01 22 1 0.21 0.17 -0.07 0.21 0.30 -0.21 0.00 0.03 0.00 23 1 0.09 -0.41 0.35 0.13 -0.16 0.16 -0.01 0.04 0.05 22 23 24 A A A Frequencies -- 924.5281 948.5661 962.3433 Red. masses -- 2.2155 3.1812 1.2947 Frc consts -- 1.1158 1.6864 0.7064 IR Inten -- 0.5443 49.1518 1.5716 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 2 8 -0.01 0.03 0.01 -0.02 -0.16 0.03 -0.01 0.02 0.01 3 6 0.00 -0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 4 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 5 1 -0.01 -0.10 -0.11 -0.40 0.20 0.07 0.12 0.20 0.15 6 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 7 1 0.00 -0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 8 1 0.01 -0.10 0.11 0.40 0.20 -0.07 0.12 -0.20 0.15 9 8 0.01 0.03 -0.01 0.02 -0.16 -0.03 -0.01 -0.02 0.01 10 6 0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 11 1 0.06 -0.11 0.26 0.05 -0.02 0.08 0.50 0.07 0.16 12 6 -0.01 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 13 1 -0.06 -0.11 -0.26 -0.05 -0.02 -0.08 0.50 -0.07 0.16 14 6 -0.04 0.04 0.04 0.02 0.01 0.03 0.03 -0.03 0.04 15 1 -0.21 0.24 0.07 -0.21 0.04 -0.10 -0.25 -0.10 -0.20 16 6 0.04 0.04 -0.04 -0.02 0.01 -0.03 0.03 0.03 0.04 17 1 0.21 0.24 -0.07 0.21 0.04 0.11 -0.24 0.09 -0.19 18 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 19 1 0.05 0.20 -0.20 0.00 0.05 -0.05 -0.02 0.15 -0.02 20 1 0.09 0.24 -0.28 0.02 0.05 -0.06 -0.03 -0.01 -0.01 21 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 22 1 -0.05 0.20 0.20 0.00 0.05 0.05 -0.02 -0.15 -0.02 23 1 -0.09 0.24 0.28 -0.02 0.05 0.06 -0.03 0.01 -0.01 25 26 27 A A A Frequencies -- 962.7061 1007.1646 1012.1533 Red. masses -- 1.7878 5.4107 1.7502 Frc consts -- 0.9762 3.2337 1.0564 IR Inten -- 12.0437 19.6920 7.6483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 2 8 0.00 -0.02 0.00 0.05 -0.17 -0.02 0.01 0.01 0.00 3 6 0.00 0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 4 6 0.01 0.01 0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 5 1 -0.07 0.04 -0.01 -0.15 -0.24 0.08 0.08 0.01 0.05 6 1 0.00 0.03 0.00 0.26 0.00 -0.26 0.00 0.00 0.00 7 1 0.00 0.06 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 8 1 0.07 0.04 0.01 -0.15 0.24 0.08 -0.08 0.01 -0.05 9 8 0.00 -0.02 0.00 0.05 0.17 -0.02 -0.01 0.01 0.00 10 6 0.01 -0.10 0.01 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 11 1 -0.12 -0.11 0.01 0.24 0.00 0.02 0.48 0.00 0.33 12 6 -0.01 -0.10 -0.02 -0.02 0.03 -0.04 0.05 -0.09 0.04 13 1 0.13 -0.11 -0.01 0.23 0.00 0.02 -0.49 0.00 -0.33 14 6 -0.03 0.04 -0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 15 1 0.51 0.13 0.32 -0.09 -0.01 -0.03 -0.15 -0.03 -0.27 16 6 0.03 0.04 0.12 0.00 0.01 0.03 -0.08 0.06 0.05 17 1 -0.52 0.13 -0.33 -0.09 0.01 -0.03 0.15 -0.03 0.27 18 6 0.02 0.04 0.07 0.01 0.02 0.00 -0.02 0.03 0.08 19 1 -0.06 0.08 0.12 -0.04 0.12 0.00 -0.02 0.05 0.07 20 1 -0.02 0.06 -0.09 -0.02 -0.03 -0.01 -0.04 0.01 0.05 21 6 -0.02 0.04 -0.07 0.01 -0.02 0.00 0.02 0.03 -0.08 22 1 0.06 0.07 -0.12 -0.04 -0.12 0.00 0.02 0.05 -0.07 23 1 0.02 0.06 0.09 -0.02 0.03 -0.01 0.04 0.01 -0.05 28 29 30 A A A Frequencies -- 1021.4840 1053.5846 1071.4147 Red. masses -- 2.7697 1.9923 2.0284 Frc consts -- 1.7027 1.3030 1.3719 IR Inten -- 5.7050 5.9755 96.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.03 -0.01 0.03 0.04 0.11 -0.03 2 8 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.07 0.00 0.06 3 6 -0.04 0.00 0.03 0.00 -0.02 0.00 0.12 0.00 -0.13 4 6 0.01 0.02 0.00 0.03 -0.01 -0.03 0.04 -0.11 -0.03 5 1 -0.01 -0.12 -0.09 -0.06 0.00 0.03 -0.29 0.50 0.17 6 1 -0.01 0.00 0.02 0.00 0.05 0.00 0.09 0.00 -0.11 7 1 -0.04 0.00 0.04 0.00 0.02 0.00 0.12 0.00 -0.11 8 1 -0.01 0.12 -0.09 0.06 0.00 -0.03 -0.29 -0.50 0.17 9 8 0.01 0.00 -0.01 -0.02 0.01 0.01 -0.07 0.00 0.06 10 6 0.05 -0.13 0.03 -0.07 0.04 -0.05 0.03 0.00 0.04 11 1 0.14 -0.17 -0.33 0.13 0.07 0.06 -0.14 -0.03 -0.08 12 6 0.05 0.13 0.03 0.07 0.04 0.05 0.03 0.00 0.04 13 1 0.14 0.17 -0.33 -0.13 0.07 -0.06 -0.14 0.03 -0.08 14 6 -0.11 -0.11 0.07 -0.03 -0.02 0.06 -0.01 -0.03 0.00 15 1 0.03 -0.07 0.21 0.00 -0.01 0.08 0.05 -0.08 0.01 16 6 -0.11 0.11 0.07 0.03 -0.02 -0.06 -0.01 0.03 0.00 17 1 0.03 0.07 0.21 0.00 -0.01 -0.08 0.05 0.08 0.01 18 6 0.03 0.15 -0.06 0.17 -0.02 0.01 0.01 0.01 -0.02 19 1 0.04 0.17 -0.06 -0.26 0.05 0.37 0.00 -0.12 0.05 20 1 0.05 0.32 -0.23 -0.02 -0.12 -0.44 0.03 0.10 -0.06 21 6 0.03 -0.15 -0.06 -0.17 -0.02 -0.01 0.01 -0.01 -0.02 22 1 0.03 -0.17 -0.06 0.26 0.05 -0.37 0.00 0.12 0.05 23 1 0.05 -0.32 -0.23 0.02 -0.12 0.44 0.03 -0.10 -0.06 31 32 33 A A A Frequencies -- 1095.1876 1111.0213 1157.2303 Red. masses -- 3.1580 1.7253 1.4853 Frc consts -- 2.2317 1.2547 1.1719 IR Inten -- 0.6254 0.6186 6.7159 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.21 0.01 0.01 0.00 0.01 -0.01 -0.01 2 8 -0.10 -0.04 0.10 -0.01 0.00 0.00 0.02 -0.01 0.05 3 6 0.00 0.12 0.00 0.01 0.00 -0.01 -0.12 0.00 -0.14 4 6 -0.13 0.00 0.21 0.01 -0.01 0.00 0.01 0.01 -0.01 5 1 0.58 0.11 0.04 -0.03 0.03 0.00 0.02 -0.01 -0.01 6 1 0.00 -0.19 0.00 0.01 0.00 -0.01 0.61 0.00 -0.29 7 1 0.00 -0.16 0.00 0.01 0.00 -0.01 -0.27 0.00 0.65 8 1 -0.58 0.11 -0.04 -0.03 -0.03 0.00 0.02 0.01 -0.01 9 8 0.10 -0.04 -0.10 -0.01 0.00 0.00 0.02 0.01 0.05 10 6 -0.02 0.01 -0.02 -0.04 0.01 0.06 0.00 0.00 0.00 11 1 0.04 0.03 0.02 -0.10 0.03 0.31 0.02 0.00 -0.02 12 6 0.02 0.01 0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 13 1 -0.04 0.03 -0.02 -0.10 -0.03 0.31 0.02 0.00 -0.02 14 6 -0.02 -0.01 0.01 0.04 0.10 -0.03 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 -0.13 0.47 0.10 -0.01 0.02 0.00 16 6 0.02 -0.01 -0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 17 1 -0.01 -0.01 -0.02 -0.13 -0.47 0.10 -0.01 -0.02 0.01 18 6 0.04 0.00 0.01 0.02 0.11 -0.05 0.00 0.00 0.00 19 1 -0.05 0.01 0.08 0.02 0.24 -0.11 0.01 0.02 -0.02 20 1 -0.01 -0.04 -0.09 0.01 0.16 -0.12 -0.01 -0.03 0.01 21 6 -0.04 0.00 -0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 22 1 0.05 0.01 -0.08 0.02 -0.24 -0.11 0.01 -0.02 -0.02 23 1 0.01 -0.04 0.09 0.01 -0.16 -0.12 -0.01 0.03 0.01 34 35 36 A A A Frequencies -- 1184.2516 1185.1554 1206.1495 Red. masses -- 1.1404 1.1725 1.8413 Frc consts -- 0.9423 0.9703 1.5783 IR Inten -- 47.6005 0.0035 207.4217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 0.00 0.00 0.00 -0.06 0.05 0.05 2 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 0.02 -0.08 3 6 -0.04 0.00 0.02 0.00 0.00 0.00 -0.09 0.00 0.06 4 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.05 0.05 5 1 0.00 0.03 0.05 0.00 0.00 -0.01 -0.31 0.31 0.18 6 1 0.04 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.03 7 1 -0.04 0.00 0.05 0.00 0.02 0.00 -0.09 0.00 0.09 8 1 0.00 -0.03 0.05 0.00 0.00 0.00 -0.31 -0.31 0.18 9 8 0.03 0.00 -0.02 0.00 0.00 0.00 0.10 -0.02 -0.08 10 6 -0.02 0.00 0.01 0.04 -0.04 -0.05 -0.01 0.01 0.00 11 1 -0.18 0.02 0.36 0.30 -0.05 -0.46 0.10 0.00 -0.18 12 6 -0.02 0.00 0.01 -0.04 -0.04 0.05 -0.01 -0.01 0.00 13 1 -0.19 -0.02 0.37 -0.29 -0.05 0.45 0.10 0.00 -0.18 14 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 15 1 0.17 -0.37 -0.15 -0.16 0.36 0.15 -0.10 0.23 0.09 16 6 0.01 0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 17 1 0.17 0.38 -0.15 0.16 0.36 -0.15 -0.10 -0.23 0.09 18 6 0.01 0.02 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 19 1 -0.02 -0.03 0.05 -0.01 -0.10 0.05 -0.07 -0.27 0.20 20 1 0.06 0.29 -0.19 -0.01 -0.06 0.04 0.02 0.01 -0.02 21 6 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.02 0.00 -0.01 22 1 -0.02 0.03 0.05 0.01 -0.10 -0.05 -0.07 0.27 0.20 23 1 0.06 -0.29 -0.19 0.01 -0.06 -0.04 0.02 -0.01 -0.02 37 38 39 A A A Frequencies -- 1208.9634 1235.7166 1299.8468 Red. masses -- 1.0530 1.1806 1.0928 Frc consts -- 0.9068 1.0622 1.0879 IR Inten -- 0.0188 22.2972 3.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 2 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 5 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.04 -0.06 -0.03 6 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 7 1 0.00 -0.71 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 8 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.04 -0.06 0.03 9 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 11 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 12 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 13 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 15 1 0.00 0.01 0.00 0.06 -0.14 -0.05 -0.02 0.02 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 17 1 0.00 0.01 0.00 0.06 0.14 -0.05 0.02 0.02 0.00 18 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.05 -0.01 0.02 19 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.03 0.51 -0.20 20 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 21 6 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.05 -0.01 -0.02 22 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.03 0.51 0.20 23 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 40 41 42 A A A Frequencies -- 1306.8021 1316.5446 1370.1791 Red. masses -- 1.2654 1.9422 1.3182 Frc consts -- 1.2732 1.9834 1.4581 IR Inten -- 0.0016 5.9227 0.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 2 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.06 0.05 -0.02 -0.03 -0.01 0.00 0.00 0.00 5 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 6 1 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.02 0.00 7 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 0.03 0.00 8 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 9 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.05 -0.02 0.10 -0.02 0.01 0.03 11 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.16 0.01 -0.27 12 6 0.00 0.00 0.00 -0.05 0.02 0.10 0.02 0.01 -0.03 13 1 0.00 0.00 0.00 0.02 0.02 0.03 -0.16 0.01 0.27 14 6 0.00 0.00 0.00 0.05 -0.05 -0.05 -0.02 0.03 0.02 15 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 0.10 -0.24 -0.08 16 6 0.00 0.00 0.00 0.05 0.05 -0.05 0.02 0.03 -0.02 17 1 0.01 0.01 0.00 0.09 0.14 -0.09 -0.10 -0.24 0.09 18 6 0.01 0.00 0.01 0.01 0.12 -0.08 -0.02 -0.08 0.07 19 1 0.01 0.07 -0.04 -0.08 -0.23 0.18 0.09 0.25 -0.19 20 1 -0.01 -0.05 0.01 -0.09 -0.42 0.34 0.06 0.36 -0.27 21 6 -0.01 0.00 -0.01 0.01 -0.12 -0.08 0.02 -0.08 -0.07 22 1 -0.01 0.07 0.04 -0.08 0.24 0.19 -0.09 0.25 0.19 23 1 0.01 -0.05 -0.01 -0.09 0.41 0.33 -0.06 0.36 0.27 43 44 45 A A A Frequencies -- 1402.7773 1453.9070 1464.3756 Red. masses -- 1.5795 2.5728 1.3328 Frc consts -- 1.8313 3.2042 1.6840 IR Inten -- 2.7232 80.4038 4.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.21 0.01 0.04 -0.03 -0.03 2 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 3 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 4 6 0.00 0.00 0.00 -0.07 -0.21 0.01 -0.04 -0.03 0.03 5 1 0.01 0.00 0.01 0.38 -0.15 -0.17 -0.10 0.13 0.05 6 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 7 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 8 1 -0.01 0.00 -0.01 0.38 0.15 -0.17 0.10 0.13 -0.05 9 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 10 6 0.04 0.04 -0.09 -0.02 0.05 0.08 0.00 0.00 0.00 11 1 -0.21 0.05 0.30 0.04 0.03 -0.28 0.01 0.00 0.00 12 6 -0.04 0.04 0.09 -0.02 -0.05 0.08 0.00 0.00 0.00 13 1 0.21 0.05 -0.30 0.04 -0.03 -0.28 -0.01 0.00 0.00 14 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 15 1 -0.20 0.39 0.16 -0.04 0.07 0.00 0.00 -0.01 -0.01 16 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 17 1 0.20 0.39 -0.16 -0.04 -0.07 0.00 0.00 -0.01 0.01 18 6 -0.03 -0.04 0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 19 1 0.08 0.15 -0.11 0.02 0.24 -0.17 0.02 -0.02 -0.01 20 1 0.00 0.22 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 21 6 0.03 -0.04 -0.09 -0.01 0.07 0.00 0.00 0.01 0.00 22 1 -0.08 0.15 0.11 0.02 -0.24 -0.17 -0.02 -0.02 0.01 23 1 0.00 0.22 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 46 47 48 A A A Frequencies -- 1482.5630 1523.3471 1539.1827 Red. masses -- 1.9165 1.1026 1.2601 Frc consts -- 2.4819 1.5076 1.7589 IR Inten -- 17.3931 1.4126 5.9843 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 2 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 6 0.02 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 5 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 6 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 7 1 0.01 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.09 8 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 9 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 11 1 0.31 0.00 -0.41 -0.01 -0.01 0.02 0.00 0.02 -0.03 12 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 13 1 0.31 0.00 -0.41 0.01 -0.01 -0.02 0.00 -0.02 -0.03 14 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.05 -0.01 15 1 0.20 -0.23 -0.18 0.02 -0.07 -0.01 -0.03 0.04 0.02 16 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.05 -0.01 17 1 0.20 0.23 -0.18 -0.02 -0.07 0.01 -0.03 -0.04 0.02 18 6 0.01 -0.03 -0.01 -0.01 0.04 0.03 0.01 -0.04 -0.05 19 1 0.06 0.04 -0.10 0.36 -0.25 -0.20 -0.35 0.26 0.19 20 1 0.01 0.08 -0.17 -0.23 -0.27 -0.36 0.23 0.26 0.35 21 6 0.01 0.03 -0.01 0.01 0.04 -0.03 0.01 0.04 -0.05 22 1 0.06 -0.04 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.19 23 1 0.01 -0.08 -0.17 0.23 -0.27 0.36 0.23 -0.26 0.35 49 50 51 A A A Frequencies -- 1559.3511 1581.5846 1601.8097 Red. masses -- 3.2145 1.0964 3.6347 Frc consts -- 4.6052 1.6159 5.4946 IR Inten -- 8.3880 7.1255 1.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 4 6 0.00 -0.14 0.01 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.10 -0.06 -0.15 0.00 0.00 -0.01 0.02 0.00 0.01 6 1 0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 7 1 -0.01 0.00 -0.04 0.09 0.00 -0.68 0.00 0.00 0.00 8 1 0.10 0.06 -0.15 0.00 0.00 -0.01 -0.02 0.00 -0.01 9 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.06 -0.09 -0.06 0.00 0.00 0.00 -0.14 0.08 0.17 11 1 0.06 -0.10 -0.02 0.00 0.00 0.00 0.14 0.10 -0.25 12 6 0.06 0.09 -0.06 0.00 0.00 0.00 0.14 0.08 -0.17 13 1 0.06 0.10 -0.02 0.00 0.00 0.00 -0.14 0.10 0.25 14 6 -0.08 0.23 0.06 0.00 0.00 0.00 0.15 -0.12 -0.16 15 1 0.16 -0.22 -0.10 0.00 0.00 0.00 -0.09 0.44 0.04 16 6 -0.08 -0.23 0.06 0.00 0.00 0.00 -0.15 -0.12 0.16 17 1 0.16 0.22 -0.10 0.00 0.00 0.00 0.09 0.44 -0.04 18 6 0.01 0.02 -0.03 0.00 0.01 0.00 0.02 0.00 -0.03 19 1 -0.26 0.07 0.21 0.05 -0.03 -0.03 0.11 -0.07 -0.10 20 1 0.13 0.06 0.36 -0.03 -0.05 -0.03 -0.05 -0.02 -0.23 21 6 0.01 -0.02 -0.03 0.00 -0.01 0.00 -0.02 0.00 0.03 22 1 -0.26 -0.07 0.21 0.05 0.03 -0.03 -0.11 -0.07 0.09 23 1 0.13 -0.06 0.35 -0.03 0.05 -0.03 0.05 -0.02 0.23 52 53 54 A A A Frequencies -- 3018.2011 3021.5818 3036.9719 Red. masses -- 1.0736 1.0557 1.0693 Frc consts -- 5.7622 5.6786 5.8110 IR Inten -- 20.6016 104.4500 72.7532 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.00 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.19 0.00 0.83 0.01 0.00 0.06 7 1 0.00 0.00 0.00 -0.51 0.00 -0.11 -0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.01 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 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 19 1 0.46 0.22 0.47 -0.02 -0.01 -0.02 0.45 0.21 0.45 20 1 -0.12 0.04 0.02 0.04 -0.02 -0.01 -0.19 0.07 0.04 21 6 0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 22 1 -0.46 0.22 -0.47 -0.02 0.01 -0.02 0.45 -0.21 0.45 23 1 0.12 0.04 -0.02 0.04 0.02 -0.01 -0.19 -0.07 0.04 55 56 57 A A A Frequencies -- 3062.3983 3069.7551 3087.5606 Red. masses -- 1.1148 1.0900 1.0938 Frc consts -- 6.1597 6.0516 6.1433 IR Inten -- 88.0806 7.6107 35.8633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.08 0.00 -0.06 0.00 0.00 0.00 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.00 0.49 0.00 0.00 0.00 0.02 0.00 0.09 7 1 0.84 0.00 0.15 0.00 0.00 0.00 0.05 0.00 0.01 8 1 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 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.06 0.02 0.01 0.06 -0.02 0.00 19 1 0.00 0.00 0.00 0.07 0.04 0.09 -0.12 -0.07 -0.14 20 1 0.06 -0.02 -0.02 0.62 -0.25 -0.18 -0.60 0.24 0.18 21 6 -0.01 0.00 0.00 0.06 0.02 -0.01 0.06 0.02 0.00 22 1 0.00 0.00 0.00 -0.07 0.04 -0.09 -0.12 0.07 -0.14 23 1 0.06 0.02 -0.02 -0.62 -0.25 0.18 -0.60 -0.24 0.18 58 59 60 A A A Frequencies -- 3154.0458 3159.8517 3172.4693 Red. masses -- 1.0839 1.0872 1.0922 Frc consts -- 6.3528 6.3960 6.4767 IR Inten -- 4.7958 5.8593 49.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 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 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 11 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 12 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 13 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 14 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 15 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 16 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 17 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 20 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 23 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 61 62 63 A A A Frequencies -- 3186.3699 3291.5197 3308.3261 Red. masses -- 1.0972 1.0899 1.1013 Frc consts -- 6.5634 6.9570 7.1017 IR Inten -- 30.7531 0.0799 1.5673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 5 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 -0.30 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.32 0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.32 -0.32 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.943531781.679331902.04449 X 0.99987 0.00000 -0.01606 Y 0.00000 1.00000 0.00007 Z 0.01606 -0.00007 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09166 0.04861 0.04554 Rotational constants (GHZ): 1.90989 1.01294 0.94884 1 imaginary frequencies ignored. Zero-point vibrational energy 509161.0 (Joules/Mol) 121.69239 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.14 180.49 190.21 248.98 296.94 (Kelvin) 350.22 400.18 530.01 728.78 776.42 853.38 855.44 1017.41 1072.91 1125.11 1168.35 1200.61 1205.81 1229.93 1259.88 1330.19 1364.77 1384.60 1385.12 1449.08 1456.26 1469.69 1515.87 1541.52 1575.73 1598.51 1664.99 1703.87 1705.17 1735.38 1739.43 1777.92 1870.19 1880.19 1894.21 1971.38 2018.28 2091.85 2106.91 2133.07 2191.75 2214.54 2243.56 2275.54 2304.64 4342.51 4347.38 4369.52 4406.10 4416.69 4442.31 4537.96 4546.32 4564.47 4584.47 4735.76 4759.94 Zero-point correction= 0.193929 (Hartree/Particle) Thermal correction to Energy= 0.203253 Thermal correction to Enthalpy= 0.204197 Thermal correction to Gibbs Free Energy= 0.159480 Sum of electronic and zero-point Energies= -500.294721 Sum of electronic and thermal Energies= -500.285398 Sum of electronic and thermal Enthalpies= -500.284453 Sum of electronic and thermal Free Energies= -500.329171 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.543 36.612 94.115 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.766 30.651 23.597 Vibration 1 0.603 1.953 3.548 Vibration 2 0.610 1.928 3.015 Vibration 3 0.612 1.921 2.914 Vibration 4 0.627 1.876 2.402 Vibration 5 0.641 1.831 2.075 Vibration 6 0.659 1.774 1.778 Vibration 7 0.679 1.714 1.545 Vibration 8 0.741 1.537 1.087 Vibration 9 0.862 1.236 0.642 Vibration 10 0.895 1.162 0.566 Vibration 11 0.951 1.046 0.462 Vibration 12 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.441084D-73 -73.355479 -168.907232 Total V=0 0.700745D+16 15.845560 36.485750 Vib (Bot) 0.934044D-87 -87.029633 -200.393135 Vib (Bot) 1 0.215498D+01 0.333443 0.767781 Vib (Bot) 2 0.162691D+01 0.211363 0.486681 Vib (Bot) 3 0.154119D+01 0.187855 0.432552 Vib (Bot) 4 0.116340D+01 0.065728 0.151344 Vib (Bot) 5 0.963739D+00 -0.016041 -0.036935 Vib (Bot) 6 0.804287D+00 -0.094589 -0.217799 Vib (Bot) 7 0.691924D+00 -0.159942 -0.368279 Vib (Bot) 8 0.494770D+00 -0.305596 -0.703662 Vib (Bot) 9 0.322583D+00 -0.491359 -1.131395 Vib (Bot) 10 0.293694D+00 -0.532105 -1.225218 Vib (Bot) 11 0.253527D+00 -0.595975 -1.372283 Vib (Bot) 12 0.252545D+00 -0.597661 -1.376165 Vib (V=0) 0.148391D+03 2.171406 4.999848 Vib (V=0) 1 0.271222D+01 0.433326 0.997769 Vib (V=0) 2 0.220201D+01 0.342819 0.789369 Vib (V=0) 3 0.212026D+01 0.326390 0.751541 Vib (V=0) 4 0.176629D+01 0.247062 0.568882 Vib (V=0) 5 0.158572D+01 0.200227 0.461040 Vib (V=0) 6 0.144704D+01 0.160479 0.369517 Vib (V=0) 7 0.135367D+01 0.131514 0.302822 Vib (V=0) 8 0.120342D+01 0.080417 0.185166 Vib (V=0) 9 0.109503D+01 0.039426 0.090781 Vib (V=0) 10 0.107988D+01 0.033374 0.076846 Vib (V=0) 11 0.106060D+01 0.025553 0.058838 Vib (V=0) 12 0.106016D+01 0.025371 0.058420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640582D+06 5.806574 13.370132 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007609 0.000001188 -0.000003312 2 8 -0.000001162 0.000006901 0.000006959 3 6 -0.000005877 0.000003019 0.000004143 4 6 0.000013802 -0.000005064 0.000001909 5 1 -0.000000290 -0.000001021 0.000002680 6 1 0.000000426 0.000000946 0.000000631 7 1 0.000000410 0.000001173 0.000003999 8 1 -0.000002227 -0.000001505 -0.000000459 9 8 -0.000002865 -0.000004005 -0.000000828 10 6 0.000005361 -0.000005604 -0.000004048 11 1 -0.000002909 -0.000000756 -0.000003614 12 6 -0.000008204 -0.000000721 0.000000645 13 1 0.000002358 -0.000000405 -0.000002936 14 6 -0.000007005 0.000002710 0.000005793 15 1 -0.000003150 -0.000000162 -0.000004367 16 6 0.000005814 0.000000925 -0.000006613 17 1 -0.000002676 0.000000264 -0.000003518 18 6 0.000001420 0.000001725 -0.000004734 19 1 0.000005565 0.000000858 -0.000002553 20 1 0.000002049 0.000001244 0.000006932 21 6 0.000002806 -0.000000143 0.000005188 22 1 0.000000251 -0.000000408 0.000000517 23 1 0.000003712 -0.000001158 -0.000002414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013802 RMS 0.000003960 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007210 RMS 0.000001495 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 --- -0.03186 0.00091 0.00107 0.00175 0.00431 Eigenvalues --- 0.00499 0.01270 0.01367 0.01439 0.01598 Eigenvalues --- 0.01689 0.01853 0.02060 0.02140 0.02224 Eigenvalues --- 0.02561 0.02665 0.03096 0.03271 0.03674 Eigenvalues --- 0.03986 0.04126 0.04595 0.04647 0.04929 Eigenvalues --- 0.05187 0.05246 0.05744 0.05913 0.06424 Eigenvalues --- 0.06804 0.07154 0.08891 0.09265 0.11257 Eigenvalues --- 0.11853 0.12445 0.12624 0.15483 0.16313 Eigenvalues --- 0.18321 0.18750 0.23357 0.24260 0.26913 Eigenvalues --- 0.27591 0.29652 0.30146 0.30783 0.32316 Eigenvalues --- 0.32465 0.32903 0.34634 0.35317 0.35346 Eigenvalues --- 0.35487 0.35577 0.36575 0.38208 0.38384 Eigenvalues --- 0.41368 0.41772 0.43960 Eigenvectors required to have negative eigenvalues: R11 R4 D4 D8 D35 1 -0.56504 -0.56489 -0.16965 0.16964 0.14498 D2 D10 D9 R2 D69 1 -0.14494 -0.11865 0.11858 0.11405 -0.11103 Angle between quadratic step and forces= 74.16 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019051 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63231 0.00000 0.00000 0.00001 0.00001 2.63232 R2 2.62480 0.00000 0.00000 0.00000 0.00000 2.62479 R3 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R4 4.37721 0.00000 0.00000 -0.00037 -0.00037 4.37684 R5 2.69180 0.00000 0.00000 0.00000 0.00000 2.69180 R6 2.07639 0.00000 0.00000 -0.00001 -0.00001 2.07638 R7 2.07479 0.00000 0.00000 0.00000 0.00000 2.07480 R8 2.69176 0.00001 0.00000 0.00003 0.00003 2.69179 R9 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R10 2.63232 0.00000 0.00000 0.00000 0.00000 2.63232 R11 4.37636 0.00000 0.00000 0.00041 0.00041 4.37677 R12 4.43046 0.00000 0.00000 0.00124 0.00124 4.43170 R13 4.43128 0.00000 0.00000 0.00041 0.00041 4.43169 R14 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R15 2.62003 -0.00001 0.00000 -0.00001 -0.00001 2.62002 R16 2.86327 0.00000 0.00000 0.00001 0.00001 2.86327 R17 2.05804 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.62002 0.00000 0.00000 0.00000 0.00000 2.62002 R19 2.86328 0.00000 0.00000 -0.00001 -0.00001 2.86328 R20 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R21 2.66041 0.00000 0.00000 0.00000 0.00000 2.66041 R22 2.05661 0.00000 0.00000 0.00000 0.00000 2.05661 R23 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R24 2.07026 0.00000 0.00000 0.00001 0.00001 2.07027 R25 2.94502 0.00000 0.00000 0.00001 0.00001 2.94503 R26 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R27 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 A1 1.90230 0.00000 0.00000 0.00003 0.00003 1.90232 A2 1.99449 0.00000 0.00000 0.00000 0.00000 1.99449 A3 1.86553 0.00000 0.00000 -0.00003 -0.00003 1.86550 A4 2.21881 0.00000 0.00000 -0.00003 -0.00003 2.21879 A5 1.86435 0.00000 0.00000 0.00004 0.00004 1.86439 A6 1.54369 0.00000 0.00000 -0.00001 -0.00001 1.54368 A7 1.86517 0.00000 0.00000 0.00000 0.00000 1.86517 A8 1.91792 0.00000 0.00000 -0.00001 -0.00001 1.91792 A9 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A10 1.87420 0.00000 0.00000 0.00001 0.00001 1.87422 A11 1.92105 0.00000 0.00000 0.00000 0.00000 1.92105 A12 1.91793 0.00000 0.00000 -0.00001 -0.00001 1.91792 A13 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A14 2.21873 0.00000 0.00000 0.00005 0.00005 2.21878 A15 1.90233 0.00000 0.00000 -0.00001 -0.00001 1.90232 A16 1.86445 0.00000 0.00000 -0.00005 -0.00005 1.86440 A17 1.99447 0.00000 0.00000 0.00001 0.00001 1.99449 A18 1.54378 0.00000 0.00000 -0.00009 -0.00009 1.54369 A19 1.86543 0.00000 0.00000 0.00006 0.00006 1.86549 A20 1.82564 0.00000 0.00000 0.00004 0.00004 1.82568 A21 1.82597 0.00000 0.00000 -0.00027 -0.00027 1.82571 A22 1.05821 0.00000 0.00000 -0.00021 -0.00021 1.05800 A23 1.86516 0.00000 0.00000 0.00001 0.00001 1.86517 A24 1.73951 0.00000 0.00000 -0.00015 -0.00015 1.73936 A25 1.72728 0.00000 0.00000 0.00003 0.00003 1.72731 A26 1.63506 0.00000 0.00000 0.00022 0.00022 1.63528 A27 2.08094 0.00000 0.00000 0.00001 0.00001 2.08095 A28 2.01653 0.00000 0.00000 0.00001 0.00001 2.01654 A29 2.09877 0.00000 0.00000 -0.00007 -0.00007 2.09870 A30 1.73928 0.00000 0.00000 0.00007 0.00007 1.73935 A31 1.72741 0.00000 0.00000 -0.00009 -0.00009 1.72732 A32 1.63545 0.00000 0.00000 -0.00014 -0.00014 1.63531 A33 2.08098 0.00000 0.00000 -0.00003 -0.00003 2.08096 A34 2.01652 0.00000 0.00000 0.00003 0.00003 2.01654 A35 2.09861 0.00000 0.00000 0.00008 0.00008 2.09869 A36 2.09936 0.00000 0.00000 0.00001 0.00001 2.09936 A37 2.06766 0.00000 0.00000 -0.00002 -0.00002 2.06764 A38 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A39 2.06762 0.00000 0.00000 0.00001 0.00001 2.06764 A40 2.09938 0.00000 0.00000 -0.00002 -0.00002 2.09937 A41 2.09032 0.00000 0.00000 -0.00001 -0.00001 2.09031 A42 1.87980 0.00000 0.00000 -0.00008 -0.00008 1.87972 A43 1.91069 0.00000 0.00000 0.00008 0.00008 1.91077 A44 1.96756 0.00000 0.00000 0.00002 0.00002 1.96758 A45 1.84445 0.00000 0.00000 0.00001 0.00001 1.84446 A46 1.90719 0.00000 0.00000 -0.00001 -0.00001 1.90718 A47 1.94880 0.00000 0.00000 -0.00002 -0.00002 1.94878 A48 2.15549 0.00000 0.00000 -0.00017 -0.00018 2.15531 A49 1.96761 0.00000 0.00000 -0.00003 -0.00003 1.96758 A50 1.87964 0.00000 0.00000 0.00007 0.00007 1.87971 A51 1.91083 0.00000 0.00000 -0.00006 -0.00006 1.91077 A52 1.90717 0.00000 0.00000 0.00001 0.00001 1.90718 A53 1.94876 0.00000 0.00000 0.00002 0.00002 1.94878 A54 1.84447 0.00000 0.00000 -0.00002 -0.00002 1.84446 A55 2.15504 0.00000 0.00000 0.00026 0.00026 2.15530 D1 0.10088 0.00000 0.00000 -0.00013 -0.00013 0.10074 D2 2.69824 0.00000 0.00000 -0.00015 -0.00015 2.69809 D3 -1.90811 0.00000 0.00000 -0.00018 -0.00018 -1.90828 D4 2.50796 0.00000 0.00000 0.00009 0.00009 2.50805 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -2.00969 0.00000 0.00000 -0.00004 -0.00004 -2.00974 D7 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00002 D8 -2.50807 0.00000 0.00000 0.00001 0.00001 -2.50806 D9 1.76542 0.00000 0.00000 -0.00004 -0.00004 1.76538 D10 -1.76547 0.00000 0.00000 0.00009 0.00009 -1.76539 D11 2.00975 0.00000 0.00000 0.00000 0.00000 2.00975 D12 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D13 -1.13529 0.00000 0.00000 0.00010 0.00010 -1.13520 D14 3.02045 0.00000 0.00000 0.00012 0.00012 3.02057 D15 0.90137 0.00000 0.00000 0.00014 0.00014 0.90151 D16 3.11358 0.00000 0.00000 0.00007 0.00007 3.11364 D17 0.98613 0.00000 0.00000 0.00009 0.00009 0.98622 D18 -1.13295 0.00000 0.00000 0.00010 0.00010 -1.13284 D19 0.87070 0.00000 0.00000 0.00009 0.00009 0.87079 D20 -1.25674 0.00000 0.00000 0.00011 0.00011 -1.25663 D21 2.90736 0.00000 0.00000 0.00013 0.00013 2.90749 D22 1.92407 0.00000 0.00000 0.00020 0.00020 1.92428 D23 -2.24389 0.00000 0.00000 0.00020 0.00020 -2.24369 D24 -0.16152 0.00000 0.00000 0.00021 0.00021 -0.16131 D25 -0.48056 0.00000 0.00000 -0.00014 -0.00014 -0.48071 D26 -1.57809 0.00000 0.00000 0.00012 0.00012 -1.57797 D27 -2.59281 0.00000 0.00000 -0.00014 -0.00014 -2.59295 D28 2.59285 0.00000 0.00000 0.00012 0.00012 2.59297 D29 1.57812 0.00000 0.00000 -0.00014 -0.00014 1.57798 D30 0.48060 0.00000 0.00000 0.00012 0.00012 0.48072 D31 0.16152 0.00000 0.00000 -0.00021 -0.00021 0.16131 D32 -1.92407 0.00000 0.00000 -0.00020 -0.00020 -1.92427 D33 2.24388 0.00000 0.00000 -0.00019 -0.00019 2.24369 D34 -0.10088 0.00000 0.00000 0.00013 0.00013 -0.10075 D35 -2.69812 0.00000 0.00000 0.00004 0.00004 -2.69808 D36 1.90818 0.00000 0.00000 0.00010 0.00010 1.90828 D37 -3.11376 0.00000 0.00000 0.00009 0.00009 -3.11366 D38 -0.98630 0.00000 0.00000 0.00005 0.00005 -0.98625 D39 1.13273 0.00000 0.00000 0.00009 0.00009 1.13282 D40 -0.87091 0.00000 0.00000 0.00010 0.00010 -0.87081 D41 1.25655 0.00000 0.00000 0.00006 0.00006 1.25661 D42 -2.90761 0.00000 0.00000 0.00009 0.00009 -2.90751 D43 1.13508 0.00000 0.00000 0.00009 0.00009 1.13517 D44 -3.02065 0.00000 0.00000 0.00006 0.00006 -3.02059 D45 -0.90162 0.00000 0.00000 0.00009 0.00009 -0.90153 D46 -1.27196 0.00000 0.00000 0.00073 0.00073 -1.27123 D47 0.45214 0.00000 0.00000 0.00036 0.00036 0.45250 D48 1.27099 0.00000 0.00000 0.00018 0.00018 1.27117 D49 -0.45255 0.00000 0.00000 0.00003 0.00003 -0.45252 D50 1.76031 0.00000 0.00000 -0.00024 -0.00024 1.76007 D51 -1.13847 0.00000 0.00000 -0.00015 -0.00015 -1.13862 D52 -0.09748 0.00000 0.00000 -0.00008 -0.00008 -0.09757 D53 -2.99627 0.00000 0.00000 0.00001 0.00001 -2.99626 D54 -2.78401 0.00000 0.00000 0.00003 0.00003 -2.78399 D55 0.60039 0.00000 0.00000 0.00012 0.00012 0.60051 D56 -2.95531 0.00000 0.00000 -0.00031 -0.00031 -2.95562 D57 -0.95790 0.00000 0.00000 -0.00030 -0.00030 -0.95821 D58 1.22256 0.00000 0.00000 -0.00025 -0.00025 1.22230 D59 -1.16554 0.00000 0.00000 -0.00036 -0.00036 -1.16590 D60 0.83187 0.00000 0.00000 -0.00035 -0.00035 0.83151 D61 3.01233 0.00000 0.00000 -0.00030 -0.00030 3.01202 D62 1.53699 0.00000 0.00000 -0.00047 -0.00047 1.53653 D63 -2.74879 0.00000 0.00000 -0.00046 -0.00046 -2.74925 D64 -0.56833 0.00000 0.00000 -0.00041 -0.00041 -0.56874 D65 1.13874 0.00000 0.00000 -0.00010 -0.00010 1.13864 D66 -1.75998 0.00000 0.00000 -0.00006 -0.00006 -1.76005 D67 2.99636 0.00000 0.00000 -0.00009 -0.00009 2.99627 D68 0.09763 0.00000 0.00000 -0.00005 -0.00005 0.09759 D69 -0.60062 0.00000 0.00000 0.00010 0.00010 -0.60052 D70 2.78384 0.00000 0.00000 0.00014 0.00014 2.78398 D71 -1.22206 0.00000 0.00000 -0.00022 -0.00022 -1.22228 D72 2.95591 0.00000 0.00000 -0.00027 -0.00027 2.95565 D73 0.95849 0.00000 0.00000 -0.00025 -0.00025 0.95824 D74 -3.01177 0.00000 0.00000 -0.00023 -0.00023 -3.01200 D75 1.16620 0.00000 0.00000 -0.00027 -0.00027 1.16593 D76 -0.83122 0.00000 0.00000 -0.00026 -0.00026 -0.83148 D77 0.56918 0.00000 0.00000 -0.00040 -0.00040 0.56879 D78 -1.53603 0.00000 0.00000 -0.00044 -0.00044 -1.53647 D79 2.74973 0.00000 0.00000 -0.00043 -0.00043 2.74930 D80 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D81 2.90000 0.00000 0.00000 -0.00002 -0.00002 2.89998 D82 -2.90009 0.00000 0.00000 0.00011 0.00011 -2.89998 D83 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D84 1.77374 0.00000 0.00000 -0.00056 -0.00056 1.77318 D85 -2.48940 0.00000 0.00000 -0.00061 -0.00061 -2.49002 D86 -0.41755 0.00000 0.00000 -0.00063 -0.00063 -0.41818 D87 -0.00054 0.00000 0.00000 0.00051 0.00051 -0.00003 D88 2.08884 0.00000 0.00000 0.00059 0.00059 2.08943 D89 -2.16025 0.00000 0.00000 0.00059 0.00059 -2.15967 D90 -2.09011 0.00000 0.00000 0.00061 0.00061 -2.08950 D91 -0.00072 0.00000 0.00000 0.00068 0.00068 -0.00004 D92 2.03337 0.00000 0.00000 0.00069 0.00069 2.03405 D93 2.15898 0.00000 0.00000 0.00062 0.00062 2.15960 D94 -2.03483 0.00000 0.00000 0.00070 0.00070 -2.03413 D95 -0.00074 0.00000 0.00000 0.00070 0.00070 -0.00004 D96 -1.77291 0.00000 0.00000 -0.00022 -0.00022 -1.77313 D97 0.41852 0.00000 0.00000 -0.00028 -0.00028 0.41825 D98 2.49034 0.00000 0.00000 -0.00026 -0.00026 2.49008 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001045 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.042071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.389 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0773 -DE/DX = 0.0 ! ! R4 R(1,10) 2.3163 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4244 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0988 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,9) 1.4244 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0773 -DE/DX = 0.0 ! ! R10 R(4,9) 1.393 -DE/DX = 0.0 ! ! R11 R(4,12) 2.3159 -DE/DX = 0.0 ! ! R12 R(6,20) 2.3445 -DE/DX = 0.0 ! ! R13 R(6,23) 2.3449 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0891 -DE/DX = 0.0 ! ! R15 R(10,14) 1.3865 -DE/DX = 0.0 ! ! R16 R(10,18) 1.5152 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0891 -DE/DX = 0.0 ! ! R18 R(12,16) 1.3865 -DE/DX = 0.0 ! ! R19 R(12,21) 1.5152 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R21 R(14,16) 1.4078 -DE/DX = 0.0 ! ! R22 R(16,17) 1.0883 -DE/DX = 0.0 ! ! R23 R(18,19) 1.0989 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0955 -DE/DX = 0.0 ! ! R25 R(18,21) 1.5584 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0989 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0955 -DE/DX = 0.0 ! ! A1 A(2,1,4) 108.9936 -DE/DX = 0.0 ! ! A2 A(2,1,5) 114.2761 -DE/DX = 0.0 ! ! A3 A(2,1,10) 106.8872 -DE/DX = 0.0 ! ! A4 A(4,1,5) 127.1285 -DE/DX = 0.0 ! ! A5 A(4,1,10) 106.8193 -DE/DX = 0.0 ! ! A6 A(5,1,10) 88.4468 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.8663 -DE/DX = 0.0 ! ! A8 A(2,3,6) 109.889 -DE/DX = 0.0 ! ! A9 A(2,3,7) 109.7842 -DE/DX = 0.0 ! ! A10 A(2,3,9) 107.384 -DE/DX = 0.0 ! ! A11 A(6,3,7) 110.0682 -DE/DX = 0.0 ! ! A12 A(6,3,9) 109.889 -DE/DX = 0.0 ! ! A13 A(7,3,9) 109.7846 -DE/DX = 0.0 ! ! A14 A(1,4,8) 127.124 -DE/DX = 0.0 ! ! A15 A(1,4,9) 108.9955 -DE/DX = 0.0 ! ! A16 A(1,4,12) 106.8249 -DE/DX = 0.0 ! ! A17 A(8,4,9) 114.2748 -DE/DX = 0.0 ! ! A18 A(8,4,12) 88.4522 -DE/DX = 0.0 ! ! A19 A(9,4,12) 106.8813 -DE/DX = 0.0 ! ! A20 A(3,6,20) 104.6015 -DE/DX = 0.0 ! ! A21 A(3,6,23) 104.6204 -DE/DX = 0.0 ! ! A22 A(20,6,23) 60.6312 -DE/DX = 0.0 ! ! A23 A(3,9,4) 106.8655 -DE/DX = 0.0 ! ! A24 A(1,10,11) 99.6666 -DE/DX = 0.0 ! ! A25 A(1,10,14) 98.9659 -DE/DX = 0.0 ! ! A26 A(1,10,18) 93.6819 -DE/DX = 0.0 ! ! A27 A(11,10,14) 119.2293 -DE/DX = 0.0 ! ! A28 A(11,10,18) 115.5388 -DE/DX = 0.0 ! ! A29 A(14,10,18) 120.2508 -DE/DX = 0.0 ! ! A30 A(4,12,13) 99.6535 -DE/DX = 0.0 ! ! A31 A(4,12,16) 98.9731 -DE/DX = 0.0 ! ! A32 A(4,12,21) 93.7044 -DE/DX = 0.0 ! ! A33 A(13,12,16) 119.2316 -DE/DX = 0.0 ! ! A34 A(13,12,21) 115.538 -DE/DX = 0.0 ! ! A35 A(16,12,21) 120.2418 -DE/DX = 0.0 ! ! A36 A(10,14,15) 120.2842 -DE/DX = 0.0 ! ! A37 A(10,14,16) 118.4682 -DE/DX = 0.0 ! ! A38 A(15,14,16) 119.7667 -DE/DX = 0.0 ! ! A39 A(12,16,14) 118.466 -DE/DX = 0.0 ! ! A40 A(12,16,17) 120.2859 -DE/DX = 0.0 ! ! A41 A(14,16,17) 119.7665 -DE/DX = 0.0 ! ! A42 A(10,18,19) 107.7044 -DE/DX = 0.0 ! ! A43 A(10,18,20) 109.4743 -DE/DX = 0.0 ! ! A44 A(10,18,21) 112.7329 -DE/DX = 0.0 ! ! A45 A(19,18,20) 105.6793 -DE/DX = 0.0 ! ! A46 A(19,18,21) 109.2741 -DE/DX = 0.0 ! ! A47 A(20,18,21) 111.6581 -DE/DX = 0.0 ! ! A48 A(6,20,18) 123.5003 -DE/DX = 0.0 ! ! A49 A(12,21,18) 112.7357 -DE/DX = 0.0 ! ! A50 A(12,21,22) 107.6954 -DE/DX = 0.0 ! ! A51 A(12,21,23) 109.4825 -DE/DX = 0.0 ! ! A52 A(18,21,22) 109.2728 -DE/DX = 0.0 ! ! A53 A(18,21,23) 111.6556 -DE/DX = 0.0 ! ! A54 A(22,21,23) 105.6805 -DE/DX = 0.0 ! ! A55 A(6,23,21) 123.4747 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 5.7798 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 154.5976 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) -109.3265 -DE/DX = 0.0 ! ! D4 D(2,1,4,8) 143.6956 -DE/DX = 0.0 ! ! D5 D(2,1,4,9) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -115.147 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.0065 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -143.702 -DE/DX = 0.0 ! ! D9 D(5,1,4,12) 101.1509 -DE/DX = 0.0 ! ! D10 D(10,1,4,8) -101.1542 -DE/DX = 0.0 ! ! D11 D(10,1,4,9) 115.1503 -DE/DX = 0.0 ! ! D12 D(10,1,4,12) 0.0032 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -65.0476 -DE/DX = 0.0 ! ! D14 D(2,1,10,14) 173.059 -DE/DX = 0.0 ! ! D15 D(2,1,10,18) 51.6445 -DE/DX = 0.0 ! ! D16 D(4,1,10,11) 178.3947 -DE/DX = 0.0 ! ! D17 D(4,1,10,14) 56.5013 -DE/DX = 0.0 ! ! D18 D(4,1,10,18) -64.9131 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 49.8873 -DE/DX = 0.0 ! ! D20 D(5,1,10,14) -72.0061 -DE/DX = 0.0 ! ! D21 D(5,1,10,18) 166.5795 -DE/DX = 0.0 ! ! D22 D(1,2,3,6) 110.2412 -DE/DX = 0.0 ! ! D23 D(1,2,3,7) -128.5654 -DE/DX = 0.0 ! ! D24 D(1,2,3,9) -9.2544 -DE/DX = 0.0 ! ! D25 D(2,3,6,20) -27.5343 -DE/DX = 0.0 ! ! D26 D(2,3,6,23) -90.4178 -DE/DX = 0.0 ! ! D27 D(7,3,6,20) -148.5571 -DE/DX = 0.0 ! ! D28 D(7,3,6,23) 148.5594 -DE/DX = 0.0 ! ! D29 D(9,3,6,20) 90.4196 -DE/DX = 0.0 ! ! D30 D(9,3,6,23) 27.5361 -DE/DX = 0.0 ! ! D31 D(2,3,9,4) 9.2544 -DE/DX = 0.0 ! ! D32 D(6,3,9,4) -110.2412 -DE/DX = 0.0 ! ! D33 D(7,3,9,4) 128.5651 -DE/DX = 0.0 ! ! D34 D(1,4,9,3) -5.7801 -DE/DX = 0.0 ! ! D35 D(8,4,9,3) -154.5906 -DE/DX = 0.0 ! ! D36 D(12,4,9,3) 109.3306 -DE/DX = 0.0 ! ! D37 D(1,4,12,13) -178.405 -DE/DX = 0.0 ! ! D38 D(1,4,12,16) -56.5108 -DE/DX = 0.0 ! ! D39 D(1,4,12,21) 64.9007 -DE/DX = 0.0 ! ! D40 D(8,4,12,13) -49.8993 -DE/DX = 0.0 ! ! D41 D(8,4,12,16) 71.9949 -DE/DX = 0.0 ! ! D42 D(8,4,12,21) -166.5936 -DE/DX = 0.0 ! ! D43 D(9,4,12,13) 65.0353 -DE/DX = 0.0 ! ! D44 D(9,4,12,16) -173.0705 -DE/DX = 0.0 ! ! D45 D(9,4,12,21) -51.659 -DE/DX = 0.0 ! ! D46 D(3,6,20,18) -72.8779 -DE/DX = 0.0 ! ! D47 D(23,6,20,18) 25.9056 -DE/DX = 0.0 ! ! D48 D(3,6,23,21) 72.8223 -DE/DX = 0.0 ! ! D49 D(20,6,23,21) -25.9293 -DE/DX = 0.0 ! ! D50 D(1,10,14,15) 100.8585 -DE/DX = 0.0 ! ! D51 D(1,10,14,16) -65.2294 -DE/DX = 0.0 ! ! D52 D(11,10,14,15) -5.5854 -DE/DX = 0.0 ! ! D53 D(11,10,14,16) -171.6733 -DE/DX = 0.0 ! ! D54 D(18,10,14,15) -159.5121 -DE/DX = 0.0 ! ! D55 D(18,10,14,16) 34.4 -DE/DX = 0.0 ! ! D56 D(1,10,18,19) -169.3267 -DE/DX = 0.0 ! ! D57 D(1,10,18,20) -54.8839 -DE/DX = 0.0 ! ! D58 D(1,10,18,21) 70.0473 -DE/DX = 0.0 ! ! D59 D(11,10,18,19) -66.7804 -DE/DX = 0.0 ! ! D60 D(11,10,18,20) 47.6624 -DE/DX = 0.0 ! ! D61 D(11,10,18,21) 172.5936 -DE/DX = 0.0 ! ! D62 D(14,10,18,19) 88.0631 -DE/DX = 0.0 ! ! D63 D(14,10,18,20) -157.494 -DE/DX = 0.0 ! ! D64 D(14,10,18,21) -32.5629 -DE/DX = 0.0 ! ! D65 D(4,12,16,14) 65.2449 -DE/DX = 0.0 ! ! D66 D(4,12,16,17) -100.8397 -DE/DX = 0.0 ! ! D67 D(13,12,16,14) 171.6786 -DE/DX = 0.0 ! ! D68 D(13,12,16,17) 5.594 -DE/DX = 0.0 ! ! D69 D(21,12,16,14) -34.4132 -DE/DX = 0.0 ! ! D70 D(21,12,16,17) 159.5021 -DE/DX = 0.0 ! ! D71 D(4,12,21,18) -70.0187 -DE/DX = 0.0 ! ! D72 D(4,12,21,22) 169.3612 -DE/DX = 0.0 ! ! D73 D(4,12,21,23) 54.9175 -DE/DX = 0.0 ! ! D74 D(13,12,21,18) -172.5616 -DE/DX = 0.0 ! ! D75 D(13,12,21,22) 66.8183 -DE/DX = 0.0 ! ! D76 D(13,12,21,23) -47.6254 -DE/DX = 0.0 ! ! D77 D(16,12,21,18) 32.6119 -DE/DX = 0.0 ! ! D78 D(16,12,21,22) -88.0082 -DE/DX = 0.0 ! ! D79 D(16,12,21,23) 157.5481 -DE/DX = 0.0 ! ! D80 D(10,14,16,12) -0.0013 -DE/DX = 0.0 ! ! D81 D(10,14,16,17) 166.1575 -DE/DX = 0.0 ! ! D82 D(15,14,16,12) -166.1631 -DE/DX = 0.0 ! ! D83 D(15,14,16,17) -0.0043 -DE/DX = 0.0 ! ! D84 D(10,18,20,6) 101.628 -DE/DX = 0.0 ! ! D85 D(19,18,20,6) -142.6323 -DE/DX = 0.0 ! ! D86 D(21,18,20,6) -23.9239 -DE/DX = 0.0 ! ! D87 D(10,18,21,12) -0.031 -DE/DX = 0.0 ! ! D88 D(10,18,21,22) 119.6818 -DE/DX = 0.0 ! ! D89 D(10,18,21,23) -123.7734 -DE/DX = 0.0 ! ! D90 D(19,18,21,12) -119.7542 -DE/DX = 0.0 ! ! D91 D(19,18,21,22) -0.0414 -DE/DX = 0.0 ! ! D92 D(19,18,21,23) 116.5034 -DE/DX = 0.0 ! ! D93 D(20,18,21,12) 123.7003 -DE/DX = 0.0 ! ! D94 D(20,18,21,22) -116.5869 -DE/DX = 0.0 ! ! D95 D(20,18,21,23) -0.0421 -DE/DX = 0.0 ! ! D96 D(12,21,23,6) -101.5803 -DE/DX = 0.0 ! ! D97 D(18,21,23,6) 23.9796 -DE/DX = 0.0 ! ! 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craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 13 minutes 39.6 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 18:10:39 2017.