Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10027052/Gau-27709.inp" -scrdir="/home/scan-user-1/run/10027052/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27710. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 22-Feb-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.3715474.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99035 1.35664 0.29097 C 0.9911 -1.35672 0.29111 C -0.6226 -0.69949 -0.95612 C -0.62246 0.69992 -0.95554 H 0.83636 2.43015 0.18928 H 0.83686 -2.43012 0.18893 C 2.08144 -0.77109 -0.57408 H 3.05507 -1.13651 -0.18234 H 2.01897 -1.15683 -1.60843 C 2.08101 0.77144 -0.57423 H 2.01818 1.15696 -1.60864 H 3.05448 1.13747 -0.18268 C 0.60006 0.70386 1.45253 H 0.1381 1.24922 2.2702 C 0.60019 -0.70409 1.45245 H 0.13816 -1.24959 2.27 H -0.29448 -1.41412 -1.68649 H -0.29547 1.41475 -1.68633 O -1.74911 -1.16438 -0.24421 O -1.74926 1.16421 -0.24338 C -2.40426 -0.0003 0.32781 H -3.44963 -0.00027 -0.0053 H -2.23856 -0.00069 1.41308 Add virtual bond connecting atoms C3 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C4 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1415 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5102 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1428 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0892 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5101 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3994 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.4114 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.4115 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5425 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.1057 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.1113 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.086 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4079 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.086 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4531 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4531 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0972 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 98.1295 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 95.2556 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 97.5317 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 115.5008 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 120.1144 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 120.0097 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 98.1071 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 95.2394 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 97.5079 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 115.5102 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 120.1231 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 120.0174 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.8425 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 87.8018 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 101.9151 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 131.7684 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 109.2241 calculate D2E/DX2 analytically ! ! A18 A(17,3,19) 111.5902 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.877 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 87.859 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 101.9268 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 131.7411 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 109.2115 calculate D2E/DX2 analytically ! ! A24 A(18,4,20) 111.571 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 107.6446 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 111.093 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8096 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.34 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.2141 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.4114 calculate D2E/DX2 analytically ! ! A31 A(1,10,7) 112.8084 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 111.0902 calculate D2E/DX2 analytically ! ! A33 A(1,10,12) 107.6472 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.4121 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.2143 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.3407 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 120.8885 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 118.0398 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 120.1498 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.0452 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 120.8897 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 120.1459 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 107.1305 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 107.1315 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.5012 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.0642 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.7118 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.067 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.7138 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.3557 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.2874 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,18) 47.2428 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,20) -64.3577 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 63.9772 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,18) -69.4925 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,20) 178.907 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,3) -57.274 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,18) 169.2563 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,20) 57.6558 calculate D2E/DX2 analytically ! ! D10 D(4,1,10,7) -68.1322 calculate D2E/DX2 analytically ! ! D11 D(4,1,10,11) 56.4583 calculate D2E/DX2 analytically ! ! D12 D(4,1,10,12) 171.3084 calculate D2E/DX2 analytically ! ! D13 D(5,1,10,7) -169.74 calculate D2E/DX2 analytically ! ! D14 D(5,1,10,11) -45.1496 calculate D2E/DX2 analytically ! ! D15 D(5,1,10,12) 69.7006 calculate D2E/DX2 analytically ! ! D16 D(13,1,10,7) 33.7052 calculate D2E/DX2 analytically ! ! D17 D(13,1,10,11) 158.2957 calculate D2E/DX2 analytically ! ! D18 D(13,1,10,12) -86.8542 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -103.915 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) 65.1123 calculate D2E/DX2 analytically ! ! D21 D(5,1,13,14) 0.0652 calculate D2E/DX2 analytically ! ! D22 D(5,1,13,15) 169.0924 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,14) 155.5367 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,15) -35.4361 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 179.2681 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,17) -47.2647 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,19) 64.3427 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,4) -63.9942 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,17) 69.473 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,19) -178.9196 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) 57.257 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,17) -169.2758 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,19) -57.6684 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,8) -171.3421 calculate D2E/DX2 analytically ! ! D35 D(3,2,7,9) -56.4928 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,10) 68.0998 calculate D2E/DX2 analytically ! ! D37 D(6,2,7,8) -69.7658 calculate D2E/DX2 analytically ! ! D38 D(6,2,7,9) 45.0834 calculate D2E/DX2 analytically ! ! D39 D(6,2,7,10) 169.676 calculate D2E/DX2 analytically ! ! D40 D(15,2,7,8) 86.8567 calculate D2E/DX2 analytically ! ! D41 D(15,2,7,9) -158.294 calculate D2E/DX2 analytically ! ! D42 D(15,2,7,10) -33.7014 calculate D2E/DX2 analytically ! ! D43 D(3,2,15,13) -65.1162 calculate D2E/DX2 analytically ! ! D44 D(3,2,15,16) 103.9266 calculate D2E/DX2 analytically ! ! D45 D(6,2,15,13) -169.0571 calculate D2E/DX2 analytically ! ! D46 D(6,2,15,16) -0.0143 calculate D2E/DX2 analytically ! ! D47 D(7,2,15,13) 35.4003 calculate D2E/DX2 analytically ! ! D48 D(7,2,15,16) -155.5569 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0107 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,18) 103.6133 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -110.0093 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,1) -103.4897 calculate D2E/DX2 analytically ! ! D53 D(17,3,4,18) 0.1129 calculate D2E/DX2 analytically ! ! D54 D(17,3,4,20) 146.4903 calculate D2E/DX2 analytically ! ! D55 D(19,3,4,1) 110.0062 calculate D2E/DX2 analytically ! ! D56 D(19,3,4,18) -146.3912 calculate D2E/DX2 analytically ! ! D57 D(19,3,4,20) -0.0138 calculate D2E/DX2 analytically ! ! D58 D(2,3,19,21) 108.4103 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) -5.4947 calculate D2E/DX2 analytically ! ! D60 D(17,3,19,21) -159.2202 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -108.4278 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) 5.5168 calculate D2E/DX2 analytically ! ! D63 D(18,4,20,21) 159.1395 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,1) 0.0042 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) -124.9562 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) 119.6631 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,1) -119.652 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) 115.3876 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 0.0069 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 124.9687 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) 0.0082 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -115.3725 calculate D2E/DX2 analytically ! ! D73 D(1,13,15,2) 0.0264 calculate D2E/DX2 analytically ! ! D74 D(1,13,15,16) -169.1009 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) 169.1378 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0104 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) 8.7053 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) 124.6077 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) -108.2719 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) -8.7136 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -124.6142 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 108.2623 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 0.990352 1.356636 0.290970 2 6 0 0.991095 -1.356724 0.291113 3 6 0 -0.622597 -0.699490 -0.956115 4 6 0 -0.622455 0.699919 -0.955535 5 1 0 0.836355 2.430151 0.189278 6 1 0 0.836861 -2.430118 0.188934 7 6 0 2.081436 -0.771092 -0.574078 8 1 0 3.055073 -1.136507 -0.182335 9 1 0 2.018971 -1.156834 -1.608425 10 6 0 2.081009 0.771441 -0.574230 11 1 0 2.018182 1.156956 -1.608639 12 1 0 3.054480 1.137472 -0.182680 13 6 0 0.600055 0.703857 1.452534 14 1 0 0.138097 1.249222 2.270199 15 6 0 0.600186 -0.704088 1.452446 16 1 0 0.138156 -1.249585 2.270002 17 1 0 -0.294480 -1.414117 -1.686494 18 1 0 -0.295470 1.414753 -1.686329 19 8 0 -1.749111 -1.164384 -0.244211 20 8 0 -1.749257 1.164210 -0.243384 21 6 0 -2.404262 -0.000300 0.327808 22 1 0 -3.449632 -0.000271 -0.005304 23 1 0 -2.238561 -0.000690 1.413084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713360 0.000000 3 C 2.895597 2.142787 0.000000 4 C 2.141541 2.896110 1.399409 0.000000 5 H 1.089262 3.791403 3.638010 2.536223 0.000000 6 H 3.791237 1.089221 2.536972 3.638206 4.860269 7 C 2.542833 1.510087 2.731826 3.101678 3.518650 8 H 3.271521 2.129003 3.783514 4.182644 4.216854 9 H 3.314105 2.169039 2.759086 3.294075 4.182915 10 C 1.510151 2.542797 3.101445 2.731158 2.209848 11 H 2.169060 3.313993 3.293310 2.758331 2.500049 12 H 2.129085 3.271552 4.182526 3.782672 2.594118 13 C 1.388410 2.397458 3.043986 2.700619 2.152149 14 H 2.157597 3.381618 3.845157 3.359395 2.492467 15 C 2.397465 1.388322 2.701182 3.043757 3.387451 16 H 3.381596 2.157542 3.359938 3.844891 4.284548 17 H 3.638438 2.359434 1.073222 2.260756 4.424444 18 H 2.359328 3.639589 2.260586 1.073297 2.414532 19 O 3.761199 2.798624 1.411371 2.291498 4.448958 20 O 2.797860 3.761692 2.291446 1.411527 2.911218 21 C 3.655959 3.656458 2.304703 2.304802 4.053132 22 H 4.652143 4.652729 3.063507 3.063680 4.930973 23 H 3.677955 3.678087 2.951739 2.951780 4.106312 6 7 8 9 10 6 H 0.000000 7 C 2.209869 0.000000 8 H 2.594559 1.111287 0.000000 9 H 2.499827 1.105700 1.762854 0.000000 10 C 3.518566 1.542533 2.177762 2.188984 0.000000 11 H 4.182570 2.188992 2.893002 2.313790 1.105699 12 H 4.217064 2.177757 2.273979 2.892900 1.111277 13 C 3.387412 2.911549 3.476615 3.852916 2.511088 14 H 4.284563 3.993513 4.496151 4.936650 3.477637 15 C 2.152129 2.511054 2.980934 3.403948 2.911604 16 H 2.492527 3.477655 3.812499 4.311411 3.993605 17 H 2.414419 2.701097 3.682264 2.329022 3.414197 18 H 4.425135 3.415363 4.471808 3.460602 2.701530 19 O 2.911520 3.864787 4.804663 4.007440 4.304201 20 O 4.449056 4.304528 5.327158 4.631428 3.864539 21 C 4.053169 4.639936 5.599603 4.965034 4.639710 22 H 4.931116 5.613411 6.605570 5.814916 5.613128 23 H 4.105957 4.817126 5.644289 5.347220 4.817083 11 12 13 14 15 11 H 0.000000 12 H 1.762853 0.000000 13 C 3.403992 2.980964 0.000000 14 H 4.311452 3.812400 1.086004 0.000000 15 C 3.852848 3.476858 1.407945 2.167410 0.000000 16 H 4.936577 4.496514 2.167381 2.498807 1.086019 17 H 3.459029 4.470749 3.890951 4.789146 3.340286 18 H 2.329266 3.682392 3.340629 3.983653 3.891477 19 O 4.630635 5.326989 3.447876 3.963497 2.934231 20 O 4.007190 4.804195 2.933825 3.144429 3.447645 21 C 4.964582 5.599374 3.284321 3.434789 3.284332 22 H 5.814366 6.605255 4.361313 4.428425 4.361355 23 H 5.347038 5.644303 2.925010 2.818764 2.924859 16 17 18 19 20 16 H 0.000000 17 H 3.983479 0.000000 18 H 4.789497 2.828870 0.000000 19 O 3.144885 2.063613 3.293133 0.000000 20 O 3.963060 3.293435 2.063579 2.328594 0.000000 21 C 3.434635 3.241523 3.241316 1.453107 1.453057 22 H 4.428321 3.844521 3.844070 2.074610 2.074602 23 H 2.818303 3.922322 3.922428 2.083356 2.083338 21 22 23 21 C 0.000000 22 H 1.097161 0.000000 23 H 1.097853 1.865078 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 0.990352 1.356636 0.290970 2 6 0 0.991095 -1.356724 0.291113 3 6 0 -0.622597 -0.699490 -0.956115 4 6 0 -0.622455 0.699919 -0.955535 5 1 0 0.836355 2.430151 0.189278 6 1 0 0.836861 -2.430118 0.188934 7 6 0 2.081436 -0.771092 -0.574078 8 1 0 3.055073 -1.136507 -0.182335 9 1 0 2.018971 -1.156834 -1.608425 10 6 0 2.081009 0.771441 -0.574230 11 1 0 2.018182 1.156956 -1.608639 12 1 0 3.054480 1.137472 -0.182680 13 6 0 0.600055 0.703857 1.452534 14 1 0 0.138097 1.249222 2.270199 15 6 0 0.600186 -0.704088 1.452446 16 1 0 0.138156 -1.249585 2.270002 17 1 0 -0.294480 -1.414117 -1.686494 18 1 0 -0.295470 1.414753 -1.686329 19 8 0 -1.749111 -1.164384 -0.244211 20 8 0 -1.749257 1.164210 -0.243384 21 6 0 -2.404262 -0.000300 0.327808 22 1 0 -3.449632 -0.000271 -0.005304 23 1 0 -2.238561 -0.000690 1.413084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534071 1.0813660 0.9942017 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.871493897287 2.563670721884 0.549853405477 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 1.871493897287 2.563670721884 0.549853405477 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 1.871493897287 2.563670721884 0.549853405477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.871493897287 2.563670721884 0.549853405477 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.872898187366 -2.563836577981 0.550123636314 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.872898187366 -2.563836577981 0.550123636314 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.872898187366 -2.563836577981 0.550123636314 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.872898187366 -2.563836577981 0.550123636314 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.176537809614 -1.321844445717 -1.806795708953 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.176537809614 -1.321844445717 -1.806795708953 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.176537809614 -1.321844445717 -1.806795708953 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.176537809614 -1.321844445717 -1.806795708953 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.176269583805 1.322655312190 -1.805699667796 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.176269583805 1.322655312190 -1.805699667796 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.176269583805 1.322655312190 -1.805699667796 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.176269583805 1.322655312190 -1.805699667796 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.580481653551 4.592320058741 0.357683375571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.580481653551 4.592320058741 0.357683375571 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.581438255426 -4.592257283372 0.357033309782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.581438255426 -4.592257283372 0.357033309782 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.933344020571 -1.457152393491 -1.084850406324 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.933344020571 -1.457152393491 -1.084850406324 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.933344020571 -1.457152393491 -1.084850406324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.933344020571 -1.457152393491 -1.084850406324 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.773251333523 -2.147686588118 -0.344563421849 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.773251333523 -2.147686588118 -0.344563421849 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.815302309462 -2.186099136589 -3.039482962696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.815302309462 -2.186099136589 -3.039482962696 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.932536980418 1.457812527412 -1.085137644696 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.932536980418 1.457812527412 -1.085137644696 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.932536980418 1.457812527412 -1.085137644696 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.932536980418 1.457812527412 -1.085137644696 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.813811124904 2.186330292355 -3.039887364088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.813811124904 2.186330292355 -3.039887364088 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.772130538566 2.149510953766 -0.345215377365 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.772130538566 2.149510953766 -0.345215377365 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.133939510585 1.330097154427 2.744891251296 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.133939510585 1.330097154427 2.744891251296 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.133939510585 1.330097154427 2.744891251296 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.133939510585 1.330097154427 2.744891251296 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.260965360755 2.360687608827 4.290054169742 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.260965360755 2.360687608827 4.290054169742 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.134187180713 -1.330533305727 2.744724955396 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 1.134187180713 -1.330533305727 2.744724955396 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 1.134187180713 -1.330533305727 2.744724955396 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.134187180713 -1.330533305727 2.744724955396 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.261077060481 -2.361373280106 4.289681893694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.261077060481 -2.361373280106 4.289681893694 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.556486481190 -2.672293735848 -3.187011992164 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.556486481190 -2.672293735848 -3.187011992164 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.558357543140 2.673495829606 -3.186700187352 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.558357543140 2.673495829606 -3.186700187352 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.305340716172 -2.200366879356 -0.461492116047 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.305340716172 -2.200366879356 -0.461492116047 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.305340716172 -2.200366879356 -0.461492116047 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.305340716172 -2.200366879356 -0.461492116047 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.305616808047 2.200038055313 -0.459929312535 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.305616808047 2.200038055313 -0.459929312535 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.305616808047 2.200038055313 -0.459929312535 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.305616808047 2.200038055313 -0.459929312535 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.543396777770 -0.000566977661 0.619467136760 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.543396777770 -0.000566977661 0.619467136760 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.543396777770 -0.000566977661 0.619467136760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.543396777770 -0.000566977661 0.619467136760 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.518859785307 -0.000512261735 -0.010023314818 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.518859785307 -0.000512261735 -0.010023314818 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -4.230267267793 -0.001303957201 2.670341555354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -4.230267267793 -0.001303957201 2.670341555354 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.5922730528 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485109538 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D-01 1.77D-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= 1.92D-02 3.42D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.91D-04 1.81D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 7.96D-07 8.65D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.36D-09 5.01D-06. 57 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 1.23D-12 1.28D-07. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 9.87D-16 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 391 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 -- -19.16394 -19.16389 -10.28647 -10.24269 -10.24215 Alpha occ. eigenvalues -- -10.18714 -10.18712 -10.18683 -10.18667 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08230 -0.99340 -0.83717 -0.75775 Alpha occ. eigenvalues -- -0.73813 -0.73392 -0.63859 -0.60825 -0.60505 Alpha occ. eigenvalues -- -0.58893 -0.52806 -0.50098 -0.49188 -0.47366 Alpha occ. eigenvalues -- -0.45583 -0.44313 -0.42539 -0.41045 -0.39912 Alpha occ. eigenvalues -- -0.39270 -0.38371 -0.36042 -0.35580 -0.34229 Alpha occ. eigenvalues -- -0.33184 -0.32312 -0.31941 -0.27334 -0.19883 Alpha occ. eigenvalues -- -0.18686 Alpha virt. eigenvalues -- 0.00590 0.01913 0.07806 0.10111 0.10696 Alpha virt. eigenvalues -- 0.11330 0.12970 0.13652 0.14141 0.14559 Alpha virt. eigenvalues -- 0.16579 0.17115 0.17744 0.18602 0.19399 Alpha virt. eigenvalues -- 0.20104 0.20491 0.24265 0.24355 0.24620 Alpha virt. eigenvalues -- 0.30900 0.31328 0.32774 0.36081 0.43474 Alpha virt. eigenvalues -- 0.46753 0.47751 0.49762 0.50621 0.52493 Alpha virt. eigenvalues -- 0.53579 0.53750 0.56731 0.56855 0.57742 Alpha virt. eigenvalues -- 0.58337 0.60444 0.64147 0.65226 0.65946 Alpha virt. eigenvalues -- 0.68824 0.70219 0.72658 0.74488 0.77436 Alpha virt. eigenvalues -- 0.77586 0.80104 0.81630 0.83721 0.83793 Alpha virt. eigenvalues -- 0.84856 0.84880 0.86325 0.86488 0.88045 Alpha virt. eigenvalues -- 0.88424 0.89237 0.89328 0.90780 0.93820 Alpha virt. eigenvalues -- 0.94481 0.95440 0.96259 0.98249 1.02982 Alpha virt. eigenvalues -- 1.06450 1.08621 1.12204 1.14492 1.14724 Alpha virt. eigenvalues -- 1.19654 1.22462 1.23164 1.24554 1.29756 Alpha virt. eigenvalues -- 1.34493 1.37458 1.43119 1.44009 1.46363 Alpha virt. eigenvalues -- 1.47624 1.48040 1.54391 1.58072 1.63304 Alpha virt. eigenvalues -- 1.65286 1.65731 1.71049 1.72667 1.75622 Alpha virt. eigenvalues -- 1.76380 1.78706 1.85423 1.86719 1.89049 Alpha virt. eigenvalues -- 1.90421 1.93699 1.97103 1.98518 1.99428 Alpha virt. eigenvalues -- 2.01695 2.02780 2.02904 2.07051 2.09492 Alpha virt. eigenvalues -- 2.12024 2.15219 2.17233 2.19880 2.24153 Alpha virt. eigenvalues -- 2.24873 2.28814 2.29739 2.31926 2.32808 Alpha virt. eigenvalues -- 2.36718 2.40700 2.41057 2.44791 2.45851 Alpha virt. eigenvalues -- 2.46214 2.51496 2.54835 2.59474 2.63292 Alpha virt. eigenvalues -- 2.65856 2.68550 2.69541 2.70083 2.73519 Alpha virt. eigenvalues -- 2.75553 2.83972 2.85336 2.86955 2.93932 Alpha virt. eigenvalues -- 3.12537 3.13301 4.01601 4.11843 4.15133 Alpha virt. eigenvalues -- 4.24721 4.28714 4.38993 4.42128 4.46471 Alpha virt. eigenvalues -- 4.52188 4.64567 4.89255 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16394 -19.16389 -10.28647 -10.24269 -10.24215 1 1 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00019 2 2S 0.00002 -0.00010 0.00017 -0.00047 -0.00101 3 2PX 0.00000 -0.00007 -0.00002 0.00004 -0.00003 4 2PY 0.00001 0.00000 -0.00004 0.00005 0.00009 5 2PZ 0.00000 0.00002 0.00000 -0.00004 -0.00014 6 3S -0.00034 0.00088 -0.00123 0.00199 0.00438 7 3PX 0.00007 0.00025 0.00029 -0.00110 -0.00155 8 3PY 0.00018 -0.00032 0.00060 -0.00030 -0.00117 9 3PZ -0.00007 -0.00033 -0.00042 -0.00013 0.00011 10 4XX -0.00001 0.00004 0.00004 -0.00004 -0.00007 11 4YY -0.00001 0.00000 0.00004 -0.00019 -0.00026 12 4ZZ 0.00001 0.00002 0.00005 -0.00011 -0.00018 13 4XY -0.00001 -0.00002 -0.00004 0.00010 0.00017 14 4XZ 0.00001 0.00000 0.00003 0.00010 0.00014 15 4YZ 0.00001 0.00002 0.00001 0.00001 0.00004 16 2 C 1S -0.00001 0.00000 0.00005 -0.00007 0.00019 17 2S -0.00010 0.00002 0.00017 -0.00048 0.00101 18 2PX -0.00007 -0.00001 -0.00002 0.00004 0.00003 19 2PY 0.00000 -0.00001 0.00004 -0.00005 0.00009 20 2PZ 0.00002 0.00000 0.00000 -0.00005 0.00014 21 3S 0.00091 -0.00027 -0.00123 0.00202 -0.00437 22 3PX 0.00025 0.00009 0.00029 -0.00111 0.00154 23 3PY 0.00034 -0.00015 -0.00060 0.00031 -0.00116 24 3PZ -0.00032 -0.00010 -0.00042 -0.00013 -0.00011 25 4XX 0.00004 -0.00001 0.00004 -0.00004 0.00007 26 4YY 0.00000 -0.00001 0.00004 -0.00019 0.00026 27 4ZZ 0.00002 0.00001 0.00005 -0.00011 0.00018 28 4XY 0.00002 0.00001 0.00004 -0.00010 0.00017 29 4XZ -0.00001 0.00001 0.00003 0.00010 -0.00014 30 4YZ -0.00002 -0.00001 -0.00001 -0.00001 0.00004 31 3 C 1S 0.00000 -0.00001 -0.00015 0.70463 -0.69989 32 2S 0.00024 0.00008 -0.00042 0.03483 -0.03569 33 2PX -0.00028 0.00003 -0.00001 -0.00032 0.00027 34 2PY -0.00015 -0.00003 -0.00014 -0.00022 -0.00013 35 2PZ 0.00017 -0.00002 0.00000 0.00054 -0.00063 36 3S -0.00210 0.00006 0.00097 -0.00813 0.02098 37 3PX 0.00113 -0.00041 -0.00072 -0.00015 -0.00040 38 3PY 0.00074 0.00006 0.00052 0.00076 0.00507 39 3PZ -0.00074 0.00035 0.00075 -0.00105 0.00366 40 4XX 0.00014 -0.00003 0.00007 -0.00636 0.00603 41 4YY 0.00010 -0.00010 -0.00004 -0.00639 0.00570 42 4ZZ 0.00006 -0.00003 -0.00006 -0.00635 0.00598 43 4XY 0.00009 0.00002 -0.00004 0.00007 0.00005 44 4XZ -0.00008 0.00001 -0.00015 -0.00017 0.00015 45 4YZ -0.00007 -0.00003 -0.00001 0.00011 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00015 0.69953 0.70499 47 2S 0.00006 0.00025 -0.00042 0.03457 0.03594 48 2PX 0.00005 -0.00027 -0.00001 -0.00032 -0.00027 49 2PY 0.00002 0.00015 0.00014 0.00022 -0.00013 50 2PZ -0.00003 0.00017 0.00000 0.00053 0.00063 51 3S 0.00022 -0.00209 0.00097 -0.00799 -0.02104 52 3PX -0.00050 0.00110 -0.00072 -0.00015 0.00040 53 3PY 0.00000 -0.00074 -0.00052 -0.00080 0.00507 54 3PZ 0.00041 -0.00072 0.00075 -0.00102 -0.00367 55 4XX -0.00004 0.00014 0.00007 -0.00631 -0.00608 56 4YY -0.00011 0.00009 -0.00004 -0.00635 -0.00575 57 4ZZ -0.00003 0.00005 -0.00006 -0.00631 -0.00603 58 4XY -0.00002 -0.00009 0.00004 -0.00007 0.00005 59 4XZ 0.00002 -0.00007 -0.00015 -0.00017 -0.00015 60 4YZ 0.00002 0.00007 0.00001 -0.00011 -0.00003 61 5 H 1S 0.00000 0.00002 0.00001 -0.00010 -0.00014 62 2S -0.00003 0.00003 -0.00016 -0.00016 -0.00019 63 6 H 1S 0.00002 0.00000 0.00001 -0.00010 0.00014 64 2S 0.00004 -0.00003 -0.00016 -0.00016 0.00019 65 7 C 1S 0.00003 0.00000 -0.00002 -0.00007 0.00004 66 2S 0.00014 -0.00002 -0.00005 -0.00012 0.00011 67 2PX -0.00001 0.00001 0.00001 0.00014 -0.00013 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ -0.00002 0.00000 0.00002 0.00007 0.00000 70 3S -0.00098 0.00024 0.00014 0.00027 0.00031 71 3PX 0.00049 -0.00015 -0.00022 -0.00036 0.00039 72 3PY -0.00004 0.00015 0.00017 -0.00004 0.00019 73 3PZ -0.00012 0.00001 0.00008 -0.00035 0.00053 74 4XX 0.00000 0.00000 0.00000 -0.00004 0.00002 75 4YY 0.00003 0.00000 -0.00003 -0.00006 0.00005 76 4ZZ 0.00003 0.00000 -0.00001 -0.00003 0.00003 77 4XY -0.00001 -0.00001 -0.00001 0.00003 0.00001 78 4XZ 0.00003 0.00000 -0.00002 0.00002 -0.00001 79 4YZ 0.00001 0.00000 0.00001 -0.00002 0.00006 80 8 H 1S 0.00001 0.00001 0.00001 0.00000 -0.00004 81 2S -0.00009 0.00004 0.00008 0.00039 -0.00042 82 9 H 1S 0.00007 -0.00001 -0.00002 -0.00005 0.00005 83 2S -0.00003 0.00001 0.00006 -0.00037 0.00027 84 10 C 1S -0.00001 0.00003 -0.00002 -0.00007 -0.00004 85 2S -0.00003 0.00014 -0.00005 -0.00012 -0.00011 86 2PX 0.00001 -0.00001 0.00001 0.00014 0.00013 87 2PY -0.00002 -0.00001 0.00004 0.00003 -0.00001 88 2PZ 0.00000 -0.00002 0.00002 0.00007 0.00000 89 3S 0.00031 -0.00096 0.00014 0.00028 -0.00031 90 3PX -0.00018 0.00048 -0.00023 -0.00036 -0.00040 91 3PY -0.00015 0.00003 -0.00017 0.00004 0.00019 92 3PZ 0.00001 -0.00012 0.00008 -0.00035 -0.00053 93 4XX -0.00001 0.00000 0.00000 -0.00004 -0.00002 94 4YY 0.00000 0.00003 -0.00003 -0.00006 -0.00005 95 4ZZ 0.00000 0.00003 -0.00001 -0.00003 -0.00003 96 4XY 0.00001 0.00001 0.00001 -0.00003 0.00001 97 4XZ 0.00000 0.00003 -0.00002 0.00002 0.00001 98 4YZ 0.00000 -0.00001 -0.00001 0.00002 0.00006 99 11 H 1S -0.00002 0.00007 -0.00002 -0.00005 -0.00005 100 2S 0.00001 -0.00003 0.00006 -0.00037 -0.00027 101 12 H 1S 0.00000 0.00001 0.00001 0.00000 0.00004 102 2S 0.00005 -0.00009 0.00008 0.00039 0.00043 103 13 C 1S -0.00002 0.00002 -0.00006 -0.00014 -0.00016 104 2S -0.00006 0.00005 -0.00013 -0.00024 -0.00048 105 2PX 0.00002 -0.00006 0.00009 0.00004 0.00000 106 2PY 0.00001 0.00002 0.00002 0.00005 -0.00004 107 2PZ 0.00000 -0.00003 -0.00001 0.00016 0.00016 108 3S 0.00071 -0.00060 0.00131 -0.00005 0.00143 109 3PX -0.00005 0.00005 -0.00006 -0.00006 -0.00032 110 3PY -0.00020 0.00020 0.00025 -0.00030 -0.00161 111 3PZ -0.00021 0.00022 -0.00036 -0.00015 0.00003 112 4XX -0.00004 0.00007 -0.00011 -0.00013 -0.00018 113 4YY -0.00002 0.00005 -0.00006 -0.00013 -0.00015 114 4ZZ -0.00002 0.00004 -0.00004 -0.00011 -0.00011 115 4XY 0.00002 -0.00001 -0.00002 0.00006 0.00008 116 4XZ 0.00000 0.00002 -0.00002 0.00006 0.00005 117 4YZ 0.00001 -0.00001 -0.00001 -0.00004 0.00003 118 14 H 1S -0.00001 0.00003 -0.00003 0.00008 0.00000 119 2S 0.00002 -0.00003 -0.00023 -0.00002 0.00006 120 15 C 1S 0.00002 -0.00001 -0.00006 -0.00014 0.00016 121 2S 0.00006 -0.00006 -0.00013 -0.00024 0.00048 122 2PX -0.00006 0.00001 0.00009 0.00004 0.00000 123 2PY -0.00002 -0.00001 -0.00002 -0.00005 -0.00004 124 2PZ -0.00003 0.00000 -0.00001 0.00016 -0.00016 125 3S -0.00065 0.00066 0.00131 -0.00004 -0.00143 126 3PX 0.00005 -0.00004 -0.00006 -0.00006 0.00032 127 3PY -0.00022 0.00018 -0.00025 0.00031 -0.00161 128 3PZ 0.00024 -0.00019 -0.00036 -0.00016 -0.00004 129 4XX 0.00007 -0.00003 -0.00011 -0.00014 0.00018 130 4YY 0.00006 -0.00002 -0.00006 -0.00013 0.00015 131 4ZZ 0.00004 -0.00002 -0.00004 -0.00011 0.00011 132 4XY 0.00001 -0.00002 0.00002 -0.00006 0.00008 133 4XZ 0.00002 0.00000 -0.00002 0.00006 -0.00005 134 4YZ 0.00001 -0.00001 0.00001 0.00004 0.00003 135 16 H 1S 0.00003 -0.00001 -0.00003 0.00008 0.00000 136 2S -0.00003 0.00001 -0.00023 -0.00002 -0.00006 137 17 H 1S 0.00010 0.00007 0.00006 -0.00022 0.00011 138 2S 0.00009 0.00012 0.00034 0.00161 -0.00051 139 18 H 1S 0.00006 0.00011 0.00006 -0.00022 -0.00011 140 2S 0.00012 0.00009 0.00034 0.00161 0.00053 141 19 O 1S 0.99201 0.03746 -0.00008 -0.00004 0.00015 142 2S 0.02571 0.00103 -0.00008 0.00002 0.00046 143 2PX 0.00024 0.00000 0.00008 -0.00008 0.00005 144 2PY 0.00086 0.00002 0.00000 0.00003 0.00004 145 2PZ -0.00009 0.00001 -0.00006 0.00007 -0.00001 146 3S 0.01302 0.00034 0.00171 0.00048 -0.00428 147 3PX 0.00038 -0.00009 -0.00059 0.00046 -0.00080 148 3PY 0.00038 0.00012 -0.00011 -0.00059 -0.00050 149 3PZ -0.00015 0.00001 0.00043 -0.00024 0.00001 150 4XX -0.00819 -0.00029 -0.00019 -0.00020 0.00042 151 4YY -0.00826 -0.00035 -0.00051 -0.00005 0.00042 152 4ZZ -0.00818 -0.00029 -0.00007 -0.00009 0.00036 153 4XY 0.00001 -0.00001 0.00017 -0.00009 0.00015 154 4XZ 0.00003 0.00002 0.00017 0.00028 -0.00034 155 4YZ -0.00002 0.00000 -0.00018 0.00005 -0.00012 156 20 O 1S -0.03745 0.99201 -0.00008 -0.00004 -0.00015 157 2S -0.00091 0.02571 -0.00008 0.00002 -0.00046 158 2PX -0.00001 0.00024 0.00008 -0.00008 -0.00005 159 2PY 0.00005 -0.00086 0.00000 -0.00003 0.00004 160 2PZ 0.00002 -0.00009 -0.00006 0.00007 0.00001 161 3S -0.00064 0.01300 0.00171 0.00045 0.00429 162 3PX -0.00012 0.00037 -0.00059 0.00045 0.00080 163 3PY -0.00009 -0.00039 0.00011 0.00060 -0.00050 164 3PZ 0.00002 -0.00015 0.00043 -0.00024 -0.00002 165 4XX 0.00033 -0.00818 -0.00019 -0.00019 -0.00042 166 4YY 0.00028 -0.00826 -0.00051 -0.00004 -0.00042 167 4ZZ 0.00033 -0.00818 -0.00007 -0.00008 -0.00036 168 4XY 0.00001 -0.00001 -0.00017 0.00008 0.00015 169 4XZ 0.00002 0.00004 0.00017 0.00028 0.00034 170 4YZ 0.00000 0.00001 0.00018 -0.00005 -0.00012 171 21 C 1S 0.00002 0.00002 0.99308 0.00003 0.00000 172 2S 0.00019 0.00020 0.04856 -0.00063 0.00000 173 2PX 0.00012 0.00013 0.00075 0.00005 0.00000 174 2PY -0.00029 0.00027 0.00000 0.00000 -0.00012 175 2PZ -0.00012 -0.00013 -0.00055 -0.00008 0.00000 176 3S -0.00186 -0.00200 -0.01419 0.00283 0.00001 177 3PX -0.00039 -0.00042 -0.00099 0.00136 0.00001 178 3PY 0.00079 -0.00073 0.00000 0.00000 -0.00018 179 3PZ 0.00040 0.00043 0.00022 -0.00067 0.00000 180 4XX 0.00009 0.00010 -0.00869 0.00008 0.00000 181 4YY 0.00029 0.00032 -0.00878 -0.00001 0.00000 182 4ZZ 0.00008 0.00009 -0.00871 -0.00005 0.00000 183 4XY -0.00013 0.00012 0.00000 0.00000 0.00000 184 4XZ -0.00007 -0.00008 0.00003 -0.00022 0.00000 185 4YZ 0.00013 -0.00012 0.00000 0.00000 -0.00002 186 22 H 1S 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0.00097 182 4ZZ 0.01387 183 4XY 0.01754 184 4XZ 0.00776 185 4YZ 0.01663 186 22 H 1S 0.53920 187 2S 0.31090 188 23 H 1S 0.53879 189 2S 0.31007 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.034268 -0.023544 -0.012662 0.159142 0.361975 0.000277 2 C -0.023544 5.034176 0.158953 -0.012622 0.000279 0.361978 3 C -0.012662 0.158953 4.931926 0.471538 0.001639 -0.014468 4 C 0.159142 -0.012622 0.471538 4.932131 -0.014490 0.001634 5 H 0.361975 0.000279 0.001639 -0.014490 0.607372 -0.000004 6 H 0.000277 0.361978 -0.014468 0.001634 -0.000004 0.607363 7 C -0.038495 0.365947 -0.025079 -0.012962 0.005493 -0.051183 8 H 0.002075 -0.033042 0.002906 0.000493 -0.000119 -0.000896 9 H 0.002019 -0.039154 -0.006431 0.000640 -0.000179 -0.001368 10 C 0.365851 -0.038513 -0.012984 -0.025189 -0.051170 0.005494 11 H -0.039175 0.002020 0.000642 -0.006428 -0.001360 -0.000179 12 H -0.033005 0.002073 0.000493 0.002911 -0.000902 -0.000119 13 C 0.527948 -0.040496 -0.036125 -0.021771 -0.036892 0.006848 14 H -0.050512 0.005938 0.000523 0.000654 -0.007365 -0.000140 15 C -0.040454 0.528112 -0.021659 -0.036053 0.006847 -0.036894 16 H 0.005937 -0.050521 0.000659 0.000525 -0.000140 -0.007366 17 H 0.002268 -0.034814 0.367989 -0.040677 -0.000062 -0.000541 18 H -0.034872 0.002267 -0.040665 0.367970 -0.000546 -0.000062 19 O -0.000167 -0.032946 0.226606 -0.036305 -0.000020 0.001668 20 O -0.032991 -0.000165 -0.036288 0.226550 0.001665 -0.000020 21 C 0.000367 0.000366 -0.053325 -0.053355 -0.000118 -0.000118 22 H -0.000134 -0.000134 0.004154 0.004161 0.000001 0.000001 23 H 0.001402 0.001400 0.003753 0.003750 -0.000006 -0.000006 7 8 9 10 11 12 1 C -0.038495 0.002075 0.002019 0.365851 -0.039175 -0.033005 2 C 0.365947 -0.033042 -0.039154 -0.038513 0.002020 0.002073 3 C -0.025079 0.002906 -0.006431 -0.012984 0.000642 0.000493 4 C -0.012962 0.000493 0.000640 -0.025189 -0.006428 0.002911 5 H 0.005493 -0.000119 -0.000179 -0.051170 -0.001360 -0.000902 6 H -0.051183 -0.000896 -0.001368 0.005494 -0.000179 -0.000119 7 C 5.085938 0.363302 0.359029 0.334338 -0.030686 -0.035420 8 H 0.363302 0.608929 -0.042688 -0.035443 0.004906 -0.011025 9 H 0.359029 -0.042688 0.627274 -0.030682 -0.012262 0.004903 10 C 0.334338 -0.035443 -0.030682 5.086151 0.359008 0.363280 11 H -0.030686 0.004906 -0.012262 0.359008 0.627304 -0.042681 12 H -0.035420 -0.011025 0.004903 0.363280 -0.042681 0.608898 13 C -0.029298 0.002364 0.000771 -0.024915 0.004048 -0.006283 14 H -0.000131 0.000005 0.000015 0.005176 -0.000175 -0.000024 15 C -0.024931 -0.006286 0.004046 -0.029301 0.000771 0.002362 16 H 0.005177 -0.000024 -0.000175 -0.000132 0.000015 0.000006 17 H -0.002545 -0.000344 0.008629 0.000143 -0.000587 0.000025 18 H 0.000140 0.000025 -0.000585 -0.002552 0.008634 -0.000344 19 O 0.000863 -0.000042 0.000186 0.000257 -0.000005 -0.000001 20 O 0.000256 -0.000001 -0.000005 0.000867 0.000187 -0.000042 21 C -0.000033 0.000001 -0.000011 -0.000034 -0.000011 0.000001 22 H 0.000005 0.000000 0.000000 0.000005 0.000000 0.000000 23 H -0.000039 0.000002 -0.000003 -0.000039 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.527948 -0.050512 -0.040454 0.005937 0.002268 -0.034872 2 C -0.040496 0.005938 0.528112 -0.050521 -0.034814 0.002267 3 C -0.036125 0.000523 -0.021659 0.000659 0.367989 -0.040665 4 C -0.021771 0.000654 -0.036053 0.000525 -0.040677 0.367970 5 H -0.036892 -0.007365 0.006847 -0.000140 -0.000062 -0.000546 6 H 0.006848 -0.000140 -0.036894 -0.007366 -0.000541 -0.000062 7 C -0.029298 -0.000131 -0.024931 0.005177 -0.002545 0.000140 8 H 0.002364 0.000005 -0.006286 -0.000024 -0.000344 0.000025 9 H 0.000771 0.000015 0.004046 -0.000175 0.008629 -0.000585 10 C -0.024915 0.005176 -0.029301 -0.000132 0.000143 -0.002552 11 H 0.004048 -0.000175 0.000771 0.000015 -0.000587 0.008634 12 H -0.006283 -0.000024 0.002362 0.000006 0.000025 -0.000344 13 C 4.882744 0.368953 0.551354 -0.050683 0.001388 0.000173 14 H 0.368953 0.612701 -0.050664 -0.007234 0.000013 -0.000176 15 C 0.551354 -0.050664 4.882396 0.368951 0.000161 0.001386 16 H -0.050683 -0.007234 0.368951 0.612730 -0.000176 0.000013 17 H 0.001388 0.000013 0.000161 -0.000176 0.562610 -0.001617 18 H 0.000173 -0.000176 0.001386 0.000013 -0.001617 0.562705 19 O 0.002962 -0.000045 0.003088 0.000093 -0.034802 0.002057 20 O 0.003099 0.000098 0.002948 -0.000046 0.002058 -0.034805 21 C -0.000098 -0.000234 -0.000105 -0.000235 0.005552 0.005550 22 H 0.000462 -0.000005 0.000461 -0.000005 0.000066 0.000067 23 H -0.000768 0.001124 -0.000755 0.001128 -0.000344 -0.000345 19 20 21 22 23 1 C -0.000167 -0.032991 0.000367 -0.000134 0.001402 2 C -0.032946 -0.000165 0.000366 -0.000134 0.001400 3 C 0.226606 -0.036288 -0.053325 0.004154 0.003753 4 C -0.036305 0.226550 -0.053355 0.004161 0.003750 5 H -0.000020 0.001665 -0.000118 0.000001 -0.000006 6 H 0.001668 -0.000020 -0.000118 0.000001 -0.000006 7 C 0.000863 0.000256 -0.000033 0.000005 -0.000039 8 H -0.000042 -0.000001 0.000001 0.000000 0.000002 9 H 0.000186 -0.000005 -0.000011 0.000000 -0.000003 10 C 0.000257 0.000867 -0.000034 0.000005 -0.000039 11 H -0.000005 0.000187 -0.000011 0.000000 -0.000003 12 H -0.000001 -0.000042 0.000001 0.000000 0.000002 13 C 0.002962 0.003099 -0.000098 0.000462 -0.000768 14 H -0.000045 0.000098 -0.000234 -0.000005 0.001124 15 C 0.003088 0.002948 -0.000105 0.000461 -0.000755 16 H 0.000093 -0.000046 -0.000235 -0.000005 0.001128 17 H -0.034802 0.002058 0.005552 0.000066 -0.000344 18 H 0.002057 -0.034805 0.005550 0.000067 -0.000345 19 O 8.234524 -0.040859 0.250605 -0.037556 -0.044639 20 O -0.040859 8.234653 0.250661 -0.037564 -0.044646 21 C 0.250605 0.250661 4.669251 0.355649 0.361537 22 H -0.037556 -0.037564 0.355649 0.620144 -0.059681 23 H -0.044639 -0.044646 0.361537 -0.059681 0.626033 Mulliken charges: 1 1 C -0.157517 2 C -0.157556 3 C 0.087906 4 C 0.087753 5 H 0.128101 6 H 0.128101 7 C -0.269685 8 H 0.144900 9 H 0.126031 10 C -0.269617 11 H 0.126017 12 H 0.144890 13 C -0.105784 14 H 0.121504 15 C -0.105781 16 H 0.121503 17 H 0.165607 18 H 0.165580 19 O -0.495522 20 O -0.495610 21 C 0.208135 22 H 0.149902 23 H 0.151142 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029416 2 C -0.029456 3 C 0.253513 4 C 0.253334 7 C 0.001246 10 C 0.001291 13 C 0.015720 15 C 0.015723 19 O -0.495522 20 O -0.495610 21 C 0.509179 APT charges: 1 1 C -0.482412 2 C -0.482088 3 C -0.353500 4 C -0.353989 5 H 0.466642 6 H 0.466505 7 C -0.945933 8 H 0.558221 9 H 0.407755 10 C -0.945770 11 H 0.407660 12 H 0.558235 13 C -0.497384 14 H 0.489223 15 C -0.497421 16 H 0.489170 17 H 0.483080 18 H 0.483261 19 O -0.332877 20 O -0.333041 21 C -0.524226 22 H 0.634260 23 H 0.304628 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015770 2 C -0.015583 3 C 0.129580 4 C 0.129272 7 C 0.020043 10 C 0.020125 13 C -0.008161 15 C -0.008251 19 O -0.332877 20 O -0.333041 21 C 0.414662 Electronic spatial extent (au): = 1410.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4374 Y= -0.0004 Z= -0.6651 Tot= 0.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6208 YY= -66.2825 ZZ= -62.7821 XY= 0.0016 XZ= -3.8735 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0590 YY= -1.7207 ZZ= 1.7797 XY= 0.0016 XZ= -3.8735 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.3753 YYY= 0.0022 ZZZ= -3.1480 XYY= 4.3899 XXY= -0.0045 XXZ= 2.2983 XZZ= -9.8024 YZZ= -0.0022 YYZ= -2.9586 XYZ= 0.0063 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.7948 YYYY= -455.1896 ZZZZ= -374.1884 XXXY= 0.0196 XXXZ= -9.5777 YYYX= 0.0010 YYYZ= 0.0032 ZZZX= -10.6014 ZZZY= 0.0049 XXYY= -266.3962 XXZZ= -239.5987 YYZZ= -133.3007 XXYZ= -0.0037 YYXZ= -2.6236 ZZXY= -0.0039 N-N= 6.585922730528D+02 E-N=-2.482253277537D+03 KE= 4.957885856677D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.163941 29.027138 2 O -19.163892 29.027142 3 O -10.286471 15.889739 4 O -10.242688 15.882576 5 O -10.242153 15.893710 6 O -10.187139 15.884694 7 O -10.187117 15.886272 8 O -10.186834 15.885248 9 O -10.186669 15.891356 10 O -10.168961 15.876893 11 O -10.168453 15.886271 12 O -1.082298 2.281222 13 O -0.993398 2.765543 14 O -0.837169 1.387750 15 O -0.757751 1.701594 16 O -0.738132 1.479131 17 O -0.733922 1.508577 18 O -0.638594 1.878877 19 O -0.608253 1.658325 20 O -0.605052 1.474370 21 O -0.588928 1.404273 22 O -0.528056 1.220484 23 O -0.500982 1.094868 24 O -0.491877 1.131254 25 O -0.473661 1.379858 26 O -0.455834 1.073724 27 O -0.443126 1.579104 28 O -0.425389 1.499435 29 O -0.410448 1.462996 30 O -0.399120 1.225078 31 O -0.392700 1.412099 32 O -0.383715 1.619754 33 O -0.360422 1.477327 34 O -0.355799 1.406747 35 O -0.342291 2.177798 36 O -0.331837 1.831755 37 O -0.323124 1.598379 38 O -0.319412 1.390179 39 O -0.273343 1.543307 40 O -0.198827 1.476946 41 O -0.186861 1.722496 42 V 0.005898 1.530576 43 V 0.019128 1.559327 44 V 0.078062 0.905506 45 V 0.101112 1.301644 46 V 0.106959 1.766180 47 V 0.113296 0.959918 48 V 0.129699 1.412319 49 V 0.136525 1.020834 50 V 0.141414 1.650913 51 V 0.145588 1.326970 52 V 0.165786 1.507000 53 V 0.171155 1.265835 54 V 0.177440 2.082210 55 V 0.186019 1.325880 56 V 0.193987 1.257435 57 V 0.201044 1.189978 58 V 0.204913 1.856875 59 V 0.242652 1.294863 60 V 0.243550 1.344134 61 V 0.246200 1.479949 62 V 0.309001 1.659752 63 V 0.313280 1.479208 64 V 0.327740 1.969633 65 V 0.360814 2.361092 66 V 0.434745 1.985511 67 V 0.467528 1.773642 68 V 0.477507 1.914280 69 V 0.497619 1.773060 70 V 0.506210 2.037206 71 V 0.524929 2.185223 72 V 0.535789 2.539187 73 V 0.537497 1.838649 74 V 0.567313 1.920676 75 V 0.568548 2.043348 76 V 0.577422 1.970291 77 V 0.583369 2.334269 78 V 0.604436 2.046059 79 V 0.641474 2.022021 80 V 0.652261 2.614420 81 V 0.659458 2.489538 82 V 0.688244 2.482771 83 V 0.702191 2.264247 84 V 0.726577 2.407044 85 V 0.744876 2.523215 86 V 0.774364 2.630202 87 V 0.775861 2.354585 88 V 0.801041 2.693030 89 V 0.816296 2.476925 90 V 0.837211 2.554085 91 V 0.837925 2.585384 92 V 0.848563 2.554581 93 V 0.848803 2.770655 94 V 0.863254 2.745909 95 V 0.864881 2.527335 96 V 0.880455 2.371819 97 V 0.884237 2.798020 98 V 0.892374 2.699464 99 V 0.893284 2.451866 100 V 0.907804 2.747307 101 V 0.938205 2.572108 102 V 0.944807 2.524773 103 V 0.954404 2.755124 104 V 0.962591 2.530066 105 V 0.982495 2.441684 106 V 1.029823 2.690070 107 V 1.064504 2.450493 108 V 1.086212 2.993623 109 V 1.122042 2.876644 110 V 1.144923 2.503329 111 V 1.147240 2.554346 112 V 1.196542 2.585769 113 V 1.224616 2.451436 114 V 1.231641 2.877914 115 V 1.245539 2.477665 116 V 1.297559 2.511562 117 V 1.344929 2.607500 118 V 1.374576 3.124223 119 V 1.431192 2.578046 120 V 1.440094 2.656989 121 V 1.463626 2.576046 122 V 1.476240 2.704907 123 V 1.480400 2.654458 124 V 1.543905 2.793842 125 V 1.580724 2.916014 126 V 1.633038 2.802397 127 V 1.652860 2.866741 128 V 1.657314 2.802464 129 V 1.710495 2.860723 130 V 1.726673 2.975076 131 V 1.756222 2.871094 132 V 1.763798 3.101037 133 V 1.787056 3.000064 134 V 1.854235 3.079588 135 V 1.867191 3.244059 136 V 1.890486 3.359607 137 V 1.904210 3.244795 138 V 1.936995 3.850461 139 V 1.971032 3.351286 140 V 1.985178 3.389967 141 V 1.994277 3.627009 142 V 2.016953 3.348103 143 V 2.027795 3.710647 144 V 2.029042 3.573696 145 V 2.070511 3.515234 146 V 2.094919 3.415671 147 V 2.120237 3.509992 148 V 2.152189 3.660300 149 V 2.172328 3.668341 150 V 2.198797 3.524858 151 V 2.241529 3.550009 152 V 2.248734 3.643012 153 V 2.288136 3.666643 154 V 2.297387 3.636163 155 V 2.319261 3.622198 156 V 2.328082 3.671630 157 V 2.367181 3.733153 158 V 2.407003 3.698344 159 V 2.410568 3.830573 160 V 2.447907 3.862960 161 V 2.458506 3.838445 162 V 2.462138 3.860966 163 V 2.514964 3.921443 164 V 2.548349 4.010002 165 V 2.594738 4.321146 166 V 2.632921 4.380523 167 V 2.658562 4.255494 168 V 2.685502 4.264640 169 V 2.695414 4.394362 170 V 2.700829 4.328851 171 V 2.735190 4.248810 172 V 2.755529 4.280658 173 V 2.839724 4.447377 174 V 2.853357 4.626930 175 V 2.869552 4.634526 176 V 2.939319 4.756039 177 V 3.125365 4.954717 178 V 3.133007 4.821138 179 V 4.016014 10.859752 180 V 4.118434 10.602702 181 V 4.151334 10.153185 182 V 4.247209 10.260517 183 V 4.287136 10.374704 184 V 4.389926 10.568749 185 V 4.421280 10.507748 186 V 4.464707 10.424580 187 V 4.521884 10.546602 188 V 4.645671 10.712892 189 V 4.892549 11.635794 Total kinetic energy from orbitals= 4.957885856677D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.817 0.001 173.598 16.418 0.021 165.685 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 -0.010992364 -0.001644216 -0.018204476 2 6 -0.011014154 0.001638545 -0.018218606 3 6 -0.004273698 -0.014551948 0.020472846 4 6 -0.004300343 0.014586642 0.020432893 5 1 0.001631549 0.000128582 0.003596401 6 1 0.001644375 -0.000155828 0.003608238 7 6 0.014025535 -0.008917681 -0.000108182 8 1 -0.005668681 0.002518746 -0.003747676 9 1 -0.000762699 -0.000230563 0.004960307 10 6 0.014017937 0.008931186 -0.000103811 11 1 -0.000762537 0.000230227 0.004957574 12 1 -0.005670496 -0.002520834 -0.003741765 13 6 0.005001359 -0.015223849 0.013663393 14 1 -0.001480741 0.000389712 -0.000140178 15 6 0.004983998 0.015241952 0.013679266 16 1 -0.001473495 -0.000391684 -0.000143955 17 1 -0.000390667 0.003916671 -0.011778629 18 1 -0.000371231 -0.003934980 -0.011741089 19 8 -0.003990293 0.018082514 -0.000472707 20 8 -0.003979366 -0.018101214 -0.000488720 21 6 0.022888155 0.000015902 -0.021284665 22 1 -0.000569514 -0.000003485 0.007633537 23 1 -0.008492631 -0.000004396 -0.002829995 ------------------------------------------------------------------- Cartesian Forces: Max 0.022888155 RMS 0.009286738 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015494846 RMS 0.003589292 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 --- -0.04159 0.00021 0.00189 0.00240 0.00411 Eigenvalues --- 0.01344 0.01408 0.01498 0.01582 0.02298 Eigenvalues --- 0.02371 0.02528 0.02905 0.03344 0.03486 Eigenvalues --- 0.03606 0.04079 0.04375 0.04644 0.05189 Eigenvalues --- 0.05195 0.05538 0.07205 0.07279 0.07504 Eigenvalues --- 0.07651 0.07883 0.08527 0.09268 0.09516 Eigenvalues --- 0.09587 0.10108 0.10658 0.10980 0.11817 Eigenvalues --- 0.11896 0.12699 0.14578 0.18653 0.19119 Eigenvalues --- 0.23561 0.25507 0.25892 0.26151 0.28651 Eigenvalues --- 0.29815 0.29993 0.30414 0.31513 0.31908 Eigenvalues --- 0.32171 0.32740 0.33970 0.35264 0.35273 Eigenvalues --- 0.35975 0.36064 0.37415 0.38788 0.39127 Eigenvalues --- 0.41541 0.41722 0.43879 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.55214 0.55153 -0.18639 0.18635 0.14245 D60 R9 D24 D47 D23 1 -0.14230 -0.13198 0.12189 -0.12183 0.12039 RFO step: Lambda0=4.200952249D-03 Lambda=-1.19669012D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03931515 RMS(Int)= 0.00049583 Iteration 2 RMS(Cart)= 0.00048792 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04693 0.00085 0.00000 0.18379 0.18391 4.23084 R2 2.05841 -0.00044 0.00000 -0.00079 -0.00079 2.05762 R3 2.85377 0.00358 0.00000 0.00559 0.00554 2.85931 R4 2.62372 0.01187 0.00000 -0.00459 -0.00473 2.61898 R5 4.04928 0.00086 0.00000 0.18335 0.18347 4.23275 R6 2.05833 -0.00042 0.00000 -0.00074 -0.00074 2.05759 R7 2.85365 0.00359 0.00000 0.00565 0.00560 2.85925 R8 2.62355 0.01188 0.00000 -0.00452 -0.00466 2.61889 R9 2.64450 0.00241 0.00000 -0.02303 -0.02288 2.62162 R10 2.02810 0.00529 0.00000 0.00887 0.00887 2.03697 R11 2.66710 -0.00894 0.00000 -0.03072 -0.03080 2.63630 R12 2.02824 0.00526 0.00000 0.00880 0.00880 2.03704 R13 2.66740 -0.00894 0.00000 -0.03083 -0.03092 2.63648 R14 2.10003 -0.00712 0.00000 -0.01745 -0.01745 2.08258 R15 2.08947 -0.00452 0.00000 -0.01018 -0.01018 2.07929 R16 2.91497 0.00339 0.00000 0.01881 0.01870 2.93366 R17 2.08947 -0.00451 0.00000 -0.01017 -0.01017 2.07929 R18 2.10001 -0.00712 0.00000 -0.01745 -0.01745 2.08256 R19 2.05225 0.00072 0.00000 0.00193 0.00193 2.05418 R20 2.66063 -0.01155 0.00000 0.00281 0.00252 2.66315 R21 2.05228 0.00072 0.00000 0.00192 0.00192 2.05420 R22 2.74597 -0.01549 0.00000 -0.04375 -0.04355 2.70242 R23 2.74588 -0.01549 0.00000 -0.04372 -0.04352 2.70236 R24 2.07333 -0.00177 0.00000 0.00232 0.00232 2.07565 R25 2.07464 -0.00408 0.00000 -0.00194 -0.00194 2.07270 A1 1.71268 0.00001 0.00000 0.00294 0.00313 1.71581 A2 1.66252 0.00100 0.00000 -0.01272 -0.01289 1.64964 A3 1.70225 0.00254 0.00000 0.00326 0.00327 1.70552 A4 2.01587 -0.00078 0.00000 0.00434 0.00433 2.02020 A5 2.09639 -0.00076 0.00000 -0.00748 -0.00763 2.08876 A6 2.09456 0.00006 0.00000 0.00581 0.00596 2.10053 A7 1.71229 0.00002 0.00000 0.00313 0.00332 1.71561 A8 1.66224 0.00100 0.00000 -0.01266 -0.01283 1.64941 A9 1.70183 0.00254 0.00000 0.00334 0.00335 1.70519 A10 2.01603 -0.00078 0.00000 0.00430 0.00429 2.02032 A11 2.09654 -0.00076 0.00000 -0.00752 -0.00766 2.08888 A12 2.09470 0.00005 0.00000 0.00575 0.00590 2.10059 A13 1.88221 -0.00061 0.00000 -0.00877 -0.00855 1.87365 A14 1.53243 0.00227 0.00000 0.00159 0.00077 1.53320 A15 1.77875 0.00557 0.00000 0.01672 0.01663 1.79539 A16 2.29979 -0.00319 0.00000 -0.03823 -0.03831 2.26148 A17 1.90632 -0.00305 0.00000 -0.00138 -0.00146 1.90486 A18 1.94762 0.00302 0.00000 0.03827 0.03839 1.98601 A19 1.88281 -0.00060 0.00000 -0.00888 -0.00866 1.87414 A20 1.53343 0.00226 0.00000 0.00128 0.00044 1.53387 A21 1.77896 0.00557 0.00000 0.01668 0.01660 1.79556 A22 2.29932 -0.00319 0.00000 -0.03809 -0.03818 2.26114 A23 1.90610 -0.00306 0.00000 -0.00135 -0.00143 1.90467 A24 1.94728 0.00302 0.00000 0.03837 0.03850 1.98578 A25 1.87875 0.00169 0.00000 0.00320 0.00325 1.88201 A26 1.93894 -0.00149 0.00000 -0.00835 -0.00828 1.93066 A27 1.96890 -0.00151 0.00000 -0.00031 -0.00051 1.96839 A28 1.83853 -0.00054 0.00000 -0.00057 -0.00060 1.83793 A29 1.90615 0.00023 0.00000 -0.00335 -0.00321 1.90294 A30 1.92704 0.00172 0.00000 0.00922 0.00921 1.93625 A31 1.96888 -0.00150 0.00000 -0.00030 -0.00050 1.96837 A32 1.93889 -0.00149 0.00000 -0.00833 -0.00826 1.93063 A33 1.87880 0.00169 0.00000 0.00317 0.00322 1.88202 A34 1.92705 0.00171 0.00000 0.00921 0.00920 1.93625 A35 1.90615 0.00023 0.00000 -0.00334 -0.00320 1.90295 A36 1.83854 -0.00054 0.00000 -0.00057 -0.00059 1.83795 A37 2.10990 -0.00011 0.00000 -0.00750 -0.00759 2.10232 A38 2.06018 -0.00029 0.00000 0.00498 0.00482 2.06501 A39 2.09701 0.00015 0.00000 -0.00218 -0.00230 2.09471 A40 2.06028 -0.00029 0.00000 0.00497 0.00481 2.06509 A41 2.10992 -0.00012 0.00000 -0.00753 -0.00761 2.10231 A42 2.09694 0.00015 0.00000 -0.00214 -0.00226 2.09468 A43 1.86978 0.00119 0.00000 -0.00282 -0.00282 1.86696 A44 1.86980 0.00120 0.00000 -0.00279 -0.00280 1.86700 A45 1.85880 0.00362 0.00000 0.01213 0.01203 1.87083 A46 1.88608 0.00076 0.00000 0.01882 0.01843 1.90451 A47 1.89738 0.00171 0.00000 0.01534 0.01504 1.91242 A48 1.88612 0.00077 0.00000 0.01881 0.01842 1.90454 A49 1.89741 0.00172 0.00000 0.01536 0.01506 1.91247 A50 2.03079 -0.00764 0.00000 -0.07383 -0.07375 1.95704 D1 -3.12916 0.00079 0.00000 0.01007 0.01006 -3.11910 D2 0.82454 0.00347 0.00000 0.05299 0.05303 0.87757 D3 -1.12325 -0.00034 0.00000 0.01274 0.01260 -1.11066 D4 1.11661 0.00138 0.00000 0.00773 0.00774 1.12435 D5 -1.21287 0.00406 0.00000 0.05064 0.05071 -1.16216 D6 3.12252 0.00025 0.00000 0.01040 0.01028 3.13279 D7 -0.99962 0.00064 0.00000 0.00384 0.00373 -0.99589 D8 2.95408 0.00332 0.00000 0.04675 0.04670 3.00078 D9 1.00628 -0.00050 0.00000 0.00650 0.00626 1.01255 D10 -1.18913 -0.00059 0.00000 -0.01615 -0.01594 -1.20508 D11 0.98538 -0.00062 0.00000 -0.01066 -0.01058 0.97481 D12 2.98990 -0.00109 0.00000 -0.01393 -0.01382 2.97608 D13 -2.96252 -0.00096 0.00000 -0.01385 -0.01373 -2.97625 D14 -0.78801 -0.00099 0.00000 -0.00836 -0.00836 -0.79637 D15 1.21650 -0.00146 0.00000 -0.01164 -0.01160 1.20490 D16 0.58827 0.00301 0.00000 -0.01882 -0.01875 0.56952 D17 2.76278 0.00298 0.00000 -0.01334 -0.01338 2.74940 D18 -1.51589 0.00251 0.00000 -0.01661 -0.01662 -1.53251 D19 -1.81366 0.00073 0.00000 0.03443 0.03427 -1.77939 D20 1.13642 -0.00080 0.00000 0.00650 0.00630 1.14272 D21 0.00114 0.00213 0.00000 0.03788 0.03788 0.03901 D22 2.95122 0.00060 0.00000 0.00995 0.00990 2.96112 D23 2.71463 -0.00202 0.00000 0.04604 0.04605 2.76068 D24 -0.61848 -0.00355 0.00000 0.01811 0.01808 -0.60040 D25 3.12882 -0.00079 0.00000 -0.01010 -0.01008 3.11874 D26 -0.82493 -0.00347 0.00000 -0.05297 -0.05301 -0.87793 D27 1.12299 0.00034 0.00000 -0.01278 -0.01263 1.11036 D28 -1.11691 -0.00138 0.00000 -0.00775 -0.00776 -1.12466 D29 1.21253 -0.00406 0.00000 -0.05062 -0.05068 1.16185 D30 -3.12274 -0.00025 0.00000 -0.01043 -0.01031 -3.13304 D31 0.99932 -0.00064 0.00000 -0.00389 -0.00378 0.99555 D32 -2.95442 -0.00332 0.00000 -0.04675 -0.04670 -3.00112 D33 -1.00650 0.00049 0.00000 -0.00657 -0.00633 -1.01283 D34 -2.99048 0.00109 0.00000 0.01397 0.01386 -2.97662 D35 -0.98599 0.00062 0.00000 0.01070 0.01062 -0.97537 D36 1.18857 0.00059 0.00000 0.01618 0.01598 1.20455 D37 -1.21764 0.00147 0.00000 0.01191 0.01188 -1.20577 D38 0.78685 0.00100 0.00000 0.00863 0.00863 0.79549 D39 2.96141 0.00097 0.00000 0.01412 0.01400 2.97540 D40 1.51594 -0.00251 0.00000 0.01653 0.01654 1.53248 D41 -2.76275 -0.00298 0.00000 0.01326 0.01330 -2.74945 D42 -0.58820 -0.00301 0.00000 0.01874 0.01866 -0.56954 D43 -1.13649 0.00080 0.00000 -0.00648 -0.00627 -1.14277 D44 1.81386 -0.00073 0.00000 -0.03442 -0.03426 1.77960 D45 -2.95060 -0.00061 0.00000 -0.01021 -0.01016 -2.96076 D46 -0.00025 -0.00214 0.00000 -0.03814 -0.03814 -0.03839 D47 0.61785 0.00355 0.00000 -0.01799 -0.01795 0.59990 D48 -2.71498 0.00202 0.00000 -0.04593 -0.04594 -2.76092 D49 0.00019 0.00000 0.00000 0.00001 0.00001 0.00020 D50 1.80839 0.00092 0.00000 -0.02784 -0.02751 1.78088 D51 -1.92002 -0.00472 0.00000 -0.01435 -0.01430 -1.93432 D52 -1.80624 -0.00093 0.00000 0.02729 0.02696 -1.77927 D53 0.00197 -0.00001 0.00000 -0.00056 -0.00056 0.00141 D54 2.55674 -0.00565 0.00000 0.01293 0.01266 2.56939 D55 1.91997 0.00472 0.00000 0.01445 0.01440 1.93437 D56 -2.55501 0.00564 0.00000 -0.01341 -0.01313 -2.56814 D57 -0.00024 0.00000 0.00000 0.00009 0.00009 -0.00015 D58 1.89212 0.00059 0.00000 0.01090 0.01098 1.90309 D59 -0.09590 -0.00019 0.00000 0.01337 0.01327 -0.08263 D60 -2.77892 0.00602 0.00000 0.02812 0.02822 -2.75069 D61 -1.89242 -0.00059 0.00000 -0.01091 -0.01099 -1.90341 D62 0.09629 0.00019 0.00000 -0.01351 -0.01341 0.08287 D63 2.77751 -0.00602 0.00000 -0.02782 -0.02791 2.74960 D64 0.00007 0.00000 0.00000 0.00004 0.00004 0.00012 D65 -2.18090 0.00176 0.00000 0.00413 0.00420 -2.17670 D66 2.08851 0.00132 0.00000 0.00156 0.00160 2.09011 D67 -2.08832 -0.00132 0.00000 -0.00150 -0.00154 -2.08986 D68 2.01389 0.00044 0.00000 0.00258 0.00262 2.01651 D69 0.00012 0.00000 0.00000 0.00001 0.00001 0.00013 D70 2.18111 -0.00176 0.00000 -0.00407 -0.00414 2.17698 D71 0.00014 0.00000 0.00000 0.00002 0.00002 0.00016 D72 -2.01363 -0.00044 0.00000 -0.00255 -0.00258 -2.01621 D73 0.00046 0.00000 0.00000 -0.00008 -0.00008 0.00038 D74 -2.95137 0.00155 0.00000 0.02826 0.02839 -2.92298 D75 2.95201 -0.00155 0.00000 -0.02841 -0.02854 2.92348 D76 0.00018 0.00000 0.00000 -0.00007 -0.00006 0.00012 D77 0.15194 0.00083 0.00000 -0.02002 -0.02002 0.13191 D78 2.17482 0.00393 0.00000 0.01711 0.01739 2.19220 D79 -1.88970 -0.00396 0.00000 -0.05218 -0.05240 -1.94210 D80 -0.15208 -0.00084 0.00000 0.02007 0.02007 -0.13201 D81 -2.17493 -0.00393 0.00000 -0.01707 -0.01734 -2.19227 D82 1.88953 0.00395 0.00000 0.05221 0.05244 1.94197 Item Value Threshold Converged? Maximum Force 0.015495 0.000450 NO RMS Force 0.003589 0.000300 NO Maximum Displacement 0.190817 0.001800 NO RMS Displacement 0.039270 0.001200 NO Predicted change in Energy=-4.012357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.032026 1.362042 0.324884 2 6 0 1.032653 -1.362085 0.324959 3 6 0 -0.672456 -0.693459 -0.964452 4 6 0 -0.672378 0.693844 -0.963924 5 1 0 0.880587 2.437045 0.241139 6 1 0 0.881128 -2.437035 0.240866 7 6 0 2.098804 -0.776030 -0.574591 8 1 0 3.077245 -1.135091 -0.216479 9 1 0 2.001746 -1.169365 -1.597605 10 6 0 2.098403 0.776397 -0.574718 11 1 0 2.000975 1.169512 -1.597783 12 1 0 3.076696 1.136036 -0.216800 13 6 0 0.656549 0.704557 1.485689 14 1 0 0.179575 1.248278 2.297163 15 6 0 0.656661 -0.704722 1.485606 16 1 0 0.179668 -1.248592 2.296979 17 1 0 -0.319442 -1.379898 -1.716841 18 1 0 -0.320238 1.380554 -1.716526 19 8 0 -1.789205 -1.151083 -0.264687 20 8 0 -1.789333 1.150846 -0.263888 21 6 0 -2.441988 -0.000322 0.278173 22 1 0 -3.493658 -0.000290 -0.038755 23 1 0 -2.339537 -0.000724 1.370203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.724127 0.000000 3 C 2.965253 2.239875 0.000000 4 C 2.238863 2.965669 1.387303 0.000000 5 H 1.088843 3.803096 3.696680 2.627285 0.000000 6 H 3.803000 1.088829 2.628017 3.696931 4.874080 7 C 2.553119 1.513053 2.799766 3.160942 3.531758 8 H 3.272868 2.127213 3.848994 4.238319 4.218397 9 H 3.323302 2.161604 2.789037 3.320247 4.200496 10 C 1.513083 2.553106 3.160700 2.799200 2.215050 11 H 2.161615 3.323186 3.319488 2.788343 2.498708 12 H 2.127246 3.272953 4.238180 3.848283 2.593304 13 C 1.385907 2.399950 3.118316 2.786891 2.144904 14 H 2.151628 3.381025 3.890300 3.415832 2.476251 15 C 2.399935 1.385857 2.787376 3.118097 3.386671 16 H 3.380988 2.151587 3.416316 3.890055 4.278047 17 H 3.676049 2.448964 1.077918 2.234245 4.454526 18 H 2.448737 3.676961 2.234100 1.077954 2.527964 19 O 3.823969 2.890517 1.395070 2.267154 4.500924 20 O 2.889865 3.824287 2.267083 1.395166 3.006299 21 C 3.731888 3.732254 2.270639 2.270724 4.120878 22 H 4.740253 4.740703 3.049029 3.049160 5.015273 23 H 3.783816 3.783848 2.951212 2.951269 4.193650 6 7 8 9 10 6 H 0.000000 7 C 2.215094 0.000000 8 H 2.593675 1.102051 0.000000 9 H 2.498548 1.100313 1.750823 0.000000 10 C 3.531725 1.552427 2.177213 2.200370 0.000000 11 H 4.200222 2.200369 2.894400 2.338877 1.100315 12 H 4.218626 2.177219 2.271127 2.894306 1.102045 13 C 3.386683 2.918389 3.484459 3.850694 2.515827 14 H 4.278092 4.003528 4.516120 4.933003 3.486011 15 C 2.144918 2.515805 2.990240 3.395782 2.918436 16 H 2.476296 3.486016 3.837486 4.300468 4.003594 17 H 2.528146 2.741770 3.721357 2.333764 3.435116 18 H 4.455182 3.436077 4.485700 3.450773 2.741998 19 O 3.006649 3.918331 4.866715 4.018497 4.350264 20 O 4.501003 4.350516 5.376926 4.640523 3.918075 21 C 4.120930 4.684839 5.656352 4.963061 4.684641 22 H 5.015443 5.671377 6.670542 5.830628 5.671124 23 H 4.193292 4.907360 5.757245 5.387053 4.907336 11 12 13 14 15 11 H 0.000000 12 H 1.750831 0.000000 13 C 3.395801 2.990277 0.000000 14 H 4.300501 3.837436 1.087026 0.000000 15 C 3.850613 3.484701 1.409279 2.168051 0.000000 16 H 4.932905 4.516448 2.168040 2.496871 1.087034 17 H 3.449348 4.484840 3.943819 4.823749 3.415305 18 H 2.333810 3.721307 3.415445 4.046852 3.944155 19 O 4.639803 5.376821 3.533968 4.024439 3.040564 20 O 4.018216 4.866279 3.040153 3.231884 3.533659 21 C 4.962625 5.656163 3.399394 3.536654 3.399368 22 H 5.830094 6.670269 4.477159 4.528584 4.477170 23 H 5.386877 5.757289 3.080144 2.960606 3.079957 16 17 18 19 20 16 H 0.000000 17 H 4.046863 0.000000 18 H 4.823955 2.760452 0.000000 19 O 3.232353 2.078777 3.267245 0.000000 20 O 4.023966 3.267463 2.078741 2.301929 0.000000 21 C 3.536501 3.223122 3.222960 1.430061 1.430027 22 H 4.528492 3.846419 3.846068 2.068944 2.068942 23 H 2.960149 3.938622 3.938705 2.073416 2.073425 21 22 23 21 C 0.000000 22 H 1.098386 0.000000 23 H 1.096825 1.821307 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 1.042115 1.362029 0.294379 2 6 0 1.042665 -1.362098 0.294584 3 6 0 -0.698819 -0.693488 -0.945269 4 6 0 -0.698686 0.693814 -0.944819 5 1 0 0.888360 2.437033 0.214967 6 1 0 0.888752 -2.437047 0.214944 7 6 0 2.082508 -0.776123 -0.635302 8 1 0 3.070838 -1.135195 -0.305470 9 1 0 1.956045 -1.169510 -1.655077 10 6 0 2.082149 0.776304 -0.635501 11 1 0 1.955337 1.169367 -1.655361 12 1 0 3.070346 1.135932 -0.305899 13 6 0 0.700173 0.704618 1.465543 14 1 0 0.246761 1.248397 2.290375 15 6 0 0.700242 -0.704661 1.465533 16 1 0 0.246776 -1.248473 2.290324 17 1 0 -0.367619 -1.379978 -1.707466 18 1 0 -0.368325 1.380473 -1.707279 19 8 0 -1.794985 -1.151041 -0.213637 20 8 0 -1.795023 1.150888 -0.212960 21 6 0 -2.431845 -0.000231 0.347718 22 1 0 -3.492198 -0.000183 0.061180 23 1 0 -2.298015 -0.000578 1.436348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9377023 1.0403951 0.9659123 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9100846143 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.000029 -0.013872 0.000013 Ang= 1.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489123121 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004594114 -0.000722448 -0.006772173 2 6 -0.004613743 0.000724677 -0.006784400 3 6 -0.000415637 -0.006614233 0.006950062 4 6 -0.000451194 0.006621831 0.006924739 5 1 0.000892918 0.000163323 0.001916670 6 1 0.000902562 -0.000171985 0.001925068 7 6 0.004708685 -0.002877373 0.000215560 8 1 -0.001477253 0.000607838 -0.001108577 9 1 -0.000430632 -0.000038476 0.001383932 10 6 0.004706436 0.002880382 0.000215457 11 1 -0.000430203 0.000039097 0.001383607 12 1 -0.001477806 -0.000609176 -0.001106765 13 6 0.002935805 -0.004695303 0.004920918 14 1 -0.000908452 0.000057150 -0.000292593 15 6 0.002933934 0.004699198 0.004925126 16 1 -0.000905201 -0.000057889 -0.000292992 17 1 -0.000177532 0.002435245 -0.004639733 18 1 -0.000156900 -0.002439381 -0.004621937 19 8 -0.001785905 0.004424933 -0.000191220 20 8 -0.001785288 -0.004430099 -0.000193391 21 6 0.005958456 0.000004753 -0.006575796 22 1 -0.000468249 -0.000001119 0.002489595 23 1 -0.002960686 -0.000000942 -0.000671159 ------------------------------------------------------------------- Cartesian Forces: Max 0.006950062 RMS 0.003202970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877648 RMS 0.001173102 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04019 0.00021 0.00189 0.00249 0.00411 Eigenvalues --- 0.01344 0.01406 0.01498 0.01585 0.02296 Eigenvalues --- 0.02371 0.02528 0.02883 0.03274 0.03486 Eigenvalues --- 0.03606 0.04079 0.04366 0.04643 0.05189 Eigenvalues --- 0.05192 0.05489 0.07204 0.07278 0.07504 Eigenvalues --- 0.07637 0.07910 0.08526 0.09236 0.09514 Eigenvalues --- 0.09552 0.10089 0.10656 0.10977 0.11813 Eigenvalues --- 0.11889 0.12696 0.14575 0.18650 0.19098 Eigenvalues --- 0.23559 0.25520 0.25891 0.26144 0.28656 Eigenvalues --- 0.29814 0.29991 0.30415 0.31513 0.31909 Eigenvalues --- 0.32133 0.32740 0.33970 0.35264 0.35273 Eigenvalues --- 0.35974 0.36066 0.37511 0.38788 0.39125 Eigenvalues --- 0.41538 0.41738 0.43860 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.55924 0.55874 -0.17963 0.17963 0.14582 D60 R9 D24 D47 D23 1 -0.14572 -0.12720 0.11966 -0.11961 0.11604 RFO step: Lambda0=5.872630116D-04 Lambda=-2.36524481D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03503274 RMS(Int)= 0.00048766 Iteration 2 RMS(Cart)= 0.00053692 RMS(Int)= 0.00009793 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23084 0.00086 0.00000 0.11161 0.11164 4.34248 R2 2.05762 -0.00011 0.00000 -0.00007 -0.00007 2.05755 R3 2.85931 0.00121 0.00000 0.00292 0.00291 2.86223 R4 2.61898 0.00388 0.00000 -0.00457 -0.00462 2.61436 R5 4.23275 0.00086 0.00000 0.10935 0.10938 4.34213 R6 2.05759 -0.00010 0.00000 -0.00004 -0.00004 2.05755 R7 2.85925 0.00121 0.00000 0.00300 0.00299 2.86225 R8 2.61889 0.00388 0.00000 -0.00443 -0.00448 2.61441 R9 2.62162 0.00189 0.00000 -0.00998 -0.00991 2.61171 R10 2.03697 0.00163 0.00000 0.00462 0.00462 2.04159 R11 2.63630 -0.00146 0.00000 -0.01124 -0.01125 2.62505 R12 2.03704 0.00162 0.00000 0.00454 0.00454 2.04158 R13 2.63648 -0.00146 0.00000 -0.01149 -0.01151 2.62497 R14 2.08258 -0.00187 0.00000 -0.00628 -0.00628 2.07629 R15 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R16 2.93366 0.00109 0.00000 0.01025 0.01024 2.94390 R17 2.07929 -0.00123 0.00000 -0.00383 -0.00383 2.07546 R18 2.08256 -0.00187 0.00000 -0.00626 -0.00626 2.07630 R19 2.05418 0.00021 0.00000 0.00081 0.00081 2.05500 R20 2.66315 -0.00348 0.00000 0.00357 0.00347 2.66662 R21 2.05420 0.00021 0.00000 0.00080 0.00080 2.05499 R22 2.70242 -0.00359 0.00000 -0.01193 -0.01189 2.69054 R23 2.70236 -0.00359 0.00000 -0.01182 -0.01178 2.69058 R24 2.07565 -0.00027 0.00000 0.00265 0.00265 2.07830 R25 2.07270 -0.00094 0.00000 0.00072 0.00072 2.07342 A1 1.71581 0.00006 0.00000 0.01302 0.01310 1.72891 A2 1.64964 0.00032 0.00000 -0.00929 -0.00937 1.64027 A3 1.70552 0.00113 0.00000 0.00228 0.00231 1.70782 A4 2.02020 -0.00020 0.00000 0.00416 0.00420 2.02440 A5 2.08876 -0.00032 0.00000 -0.00960 -0.00969 2.07907 A6 2.10053 -0.00011 0.00000 0.00313 0.00318 2.10371 A7 1.71561 0.00007 0.00000 0.01323 0.01332 1.72893 A8 1.64941 0.00032 0.00000 -0.00897 -0.00905 1.64036 A9 1.70519 0.00113 0.00000 0.00271 0.00274 1.70793 A10 2.02032 -0.00020 0.00000 0.00404 0.00408 2.02440 A11 2.08888 -0.00032 0.00000 -0.00972 -0.00982 2.07906 A12 2.10059 -0.00011 0.00000 0.00298 0.00304 2.10363 A13 1.87365 -0.00034 0.00000 -0.00490 -0.00483 1.86883 A14 1.53320 0.00095 0.00000 0.01082 0.01047 1.54367 A15 1.79539 0.00235 0.00000 0.01210 0.01209 1.80748 A16 2.26148 -0.00151 0.00000 -0.03814 -0.03810 2.22338 A17 1.90486 -0.00104 0.00000 0.00217 0.00203 1.90689 A18 1.98601 0.00117 0.00000 0.02785 0.02777 2.01377 A19 1.87414 -0.00033 0.00000 -0.00550 -0.00544 1.86871 A20 1.53387 0.00094 0.00000 0.00994 0.00956 1.54344 A21 1.79556 0.00235 0.00000 0.01194 0.01194 1.80750 A22 2.26114 -0.00151 0.00000 -0.03768 -0.03765 2.22349 A23 1.90467 -0.00104 0.00000 0.00239 0.00226 1.90693 A24 1.98578 0.00117 0.00000 0.02809 0.02804 2.01382 A25 1.88201 0.00060 0.00000 0.00299 0.00302 1.88502 A26 1.93066 -0.00058 0.00000 -0.00579 -0.00576 1.92489 A27 1.96839 -0.00044 0.00000 0.00026 0.00017 1.96856 A28 1.83793 -0.00014 0.00000 0.00031 0.00030 1.83823 A29 1.90294 0.00004 0.00000 0.00059 0.00062 1.90356 A30 1.93625 0.00055 0.00000 0.00180 0.00181 1.93806 A31 1.96837 -0.00044 0.00000 0.00028 0.00020 1.96857 A32 1.93063 -0.00058 0.00000 -0.00576 -0.00574 1.92489 A33 1.88202 0.00060 0.00000 0.00299 0.00301 1.88503 A34 1.93625 0.00054 0.00000 0.00181 0.00181 1.93806 A35 1.90295 0.00005 0.00000 0.00056 0.00060 1.90355 A36 1.83795 -0.00013 0.00000 0.00028 0.00027 1.83822 A37 2.10232 -0.00008 0.00000 -0.00573 -0.00590 2.09642 A38 2.06501 -0.00011 0.00000 0.00324 0.00318 2.06818 A39 2.09471 0.00005 0.00000 -0.00335 -0.00354 2.09117 A40 2.06509 -0.00011 0.00000 0.00312 0.00306 2.06815 A41 2.10231 -0.00008 0.00000 -0.00571 -0.00588 2.09644 A42 2.09468 0.00005 0.00000 -0.00331 -0.00350 2.09118 A43 1.86696 0.00056 0.00000 -0.00230 -0.00275 1.86421 A44 1.86700 0.00056 0.00000 -0.00234 -0.00279 1.86421 A45 1.87083 0.00095 0.00000 0.00812 0.00773 1.87856 A46 1.90451 0.00032 0.00000 0.00998 0.00992 1.91443 A47 1.91242 0.00062 0.00000 0.00447 0.00451 1.91692 A48 1.90454 0.00032 0.00000 0.00995 0.00990 1.91444 A49 1.91247 0.00062 0.00000 0.00437 0.00441 1.91688 A50 1.95704 -0.00267 0.00000 -0.03493 -0.03492 1.92212 D1 -3.11910 0.00031 0.00000 0.00895 0.00893 -3.11016 D2 0.87757 0.00164 0.00000 0.04675 0.04676 0.92434 D3 -1.11066 0.00007 0.00000 0.01484 0.01468 -1.09598 D4 1.12435 0.00043 0.00000 0.00447 0.00448 1.12883 D5 -1.16216 0.00176 0.00000 0.04226 0.04231 -1.11985 D6 3.13279 0.00020 0.00000 0.01035 0.01023 -3.14017 D7 -0.99589 0.00028 0.00000 0.00279 0.00275 -0.99314 D8 3.00078 0.00161 0.00000 0.04059 0.04059 3.04136 D9 1.01255 0.00004 0.00000 0.00868 0.00850 1.02105 D10 -1.20508 -0.00033 0.00000 -0.00998 -0.00993 -1.21500 D11 0.97481 -0.00039 0.00000 -0.01184 -0.01181 0.96299 D12 2.97608 -0.00052 0.00000 -0.01287 -0.01284 2.96324 D13 -2.97625 -0.00052 0.00000 -0.02064 -0.02063 -2.99688 D14 -0.79637 -0.00058 0.00000 -0.02250 -0.02252 -0.81889 D15 1.20490 -0.00071 0.00000 -0.02353 -0.02354 1.18136 D16 0.56952 0.00117 0.00000 -0.01237 -0.01235 0.55717 D17 2.74940 0.00111 0.00000 -0.01424 -0.01424 2.73516 D18 -1.53251 0.00098 0.00000 -0.01527 -0.01526 -1.54777 D19 -1.77939 0.00043 0.00000 0.03368 0.03362 -1.74577 D20 1.14272 -0.00029 0.00000 0.00338 0.00329 1.14602 D21 0.03901 0.00111 0.00000 0.04781 0.04776 0.08678 D22 2.96112 0.00039 0.00000 0.01750 0.01743 2.97856 D23 2.76068 -0.00062 0.00000 0.04252 0.04253 2.80321 D24 -0.60040 -0.00134 0.00000 0.01221 0.01220 -0.58819 D25 3.11874 -0.00031 0.00000 -0.00890 -0.00888 3.10985 D26 -0.87793 -0.00163 0.00000 -0.04671 -0.04672 -0.92465 D27 1.11036 -0.00007 0.00000 -0.01485 -0.01469 1.09567 D28 -1.12466 -0.00043 0.00000 -0.00444 -0.00445 -1.12912 D29 1.16185 -0.00176 0.00000 -0.04225 -0.04229 1.11956 D30 -3.13304 -0.00020 0.00000 -0.01039 -0.01026 3.13989 D31 0.99555 -0.00028 0.00000 -0.00277 -0.00274 0.99281 D32 -3.00112 -0.00161 0.00000 -0.04058 -0.04057 -3.04170 D33 -1.01283 -0.00004 0.00000 -0.00872 -0.00854 -1.02137 D34 -2.97662 0.00052 0.00000 0.01313 0.01310 -2.96353 D35 -0.97537 0.00039 0.00000 0.01214 0.01211 -0.96326 D36 1.20455 0.00033 0.00000 0.01022 0.01017 1.21471 D37 -1.20577 0.00072 0.00000 0.02418 0.02419 -1.18158 D38 0.79549 0.00059 0.00000 0.02318 0.02320 0.81869 D39 2.97540 0.00053 0.00000 0.02126 0.02126 2.99666 D40 1.53248 -0.00098 0.00000 0.01485 0.01485 1.54732 D41 -2.74945 -0.00111 0.00000 0.01386 0.01386 -2.73560 D42 -0.56954 -0.00117 0.00000 0.01194 0.01192 -0.55762 D43 -1.14277 0.00029 0.00000 -0.00336 -0.00328 -1.14604 D44 1.77960 -0.00043 0.00000 -0.03393 -0.03387 1.74574 D45 -2.96076 -0.00040 0.00000 -0.01798 -0.01791 -2.97867 D46 -0.03839 -0.00112 0.00000 -0.04855 -0.04850 -0.08689 D47 0.59990 0.00134 0.00000 -0.01159 -0.01158 0.58832 D48 -2.76092 0.00062 0.00000 -0.04216 -0.04217 -2.80309 D49 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00018 D50 1.78088 0.00026 0.00000 -0.00992 -0.00986 1.77102 D51 -1.93432 -0.00207 0.00000 -0.01225 -0.01221 -1.94653 D52 -1.77927 -0.00027 0.00000 0.00829 0.00825 -1.77102 D53 0.00141 -0.00001 0.00000 -0.00162 -0.00160 -0.00019 D54 2.56939 -0.00234 0.00000 -0.00394 -0.00394 2.56545 D55 1.93437 0.00207 0.00000 0.01259 0.01255 1.94692 D56 -2.56814 0.00233 0.00000 0.00268 0.00270 -2.56543 D57 -0.00015 0.00000 0.00000 0.00035 0.00036 0.00020 D58 1.90309 0.00032 0.00000 0.03276 0.03274 1.93583 D59 -0.08263 -0.00001 0.00000 0.03164 0.03153 -0.05110 D60 -2.75069 0.00275 0.00000 0.05750 0.05779 -2.69291 D61 -1.90341 -0.00032 0.00000 -0.03266 -0.03263 -1.93604 D62 0.08287 0.00001 0.00000 -0.03220 -0.03210 0.05078 D63 2.74960 -0.00275 0.00000 -0.05641 -0.05665 2.69295 D64 0.00012 0.00000 0.00000 0.00017 0.00017 0.00029 D65 -2.17670 0.00067 0.00000 0.00618 0.00620 -2.17050 D66 2.09011 0.00050 0.00000 0.00449 0.00449 2.09461 D67 -2.08986 -0.00050 0.00000 -0.00415 -0.00416 -2.09402 D68 2.01651 0.00017 0.00000 0.00185 0.00187 2.01838 D69 0.00013 0.00000 0.00000 0.00016 0.00016 0.00030 D70 2.17698 -0.00067 0.00000 -0.00590 -0.00592 2.17106 D71 0.00016 0.00000 0.00000 0.00011 0.00011 0.00027 D72 -2.01621 -0.00017 0.00000 -0.00158 -0.00160 -2.01781 D73 0.00038 0.00000 0.00000 -0.00037 -0.00037 0.00001 D74 -2.92298 0.00073 0.00000 0.03038 0.03044 -2.89254 D75 2.92348 -0.00073 0.00000 -0.03085 -0.03091 2.89257 D76 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D77 0.13191 0.00015 0.00000 -0.05035 -0.05034 0.08157 D78 2.19220 0.00124 0.00000 -0.02867 -0.02864 2.16357 D79 -1.94210 -0.00147 0.00000 -0.06270 -0.06268 -2.00478 D80 -0.13201 -0.00015 0.00000 0.05056 0.05056 -0.08145 D81 -2.19227 -0.00124 0.00000 0.02887 0.02883 -2.16344 D82 1.94197 0.00147 0.00000 0.06298 0.06296 2.00493 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.217371 0.001800 NO RMS Displacement 0.035008 0.001200 NO Predicted change in Energy=-9.737479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065596 1.365746 0.348378 2 6 0 1.065700 -1.365526 0.348137 3 6 0 -0.701262 -0.690973 -0.956667 4 6 0 -0.701539 0.691086 -0.956461 5 1 0 0.923381 2.443405 0.285704 6 1 0 0.923646 -2.443199 0.285320 7 6 0 2.110606 -0.778690 -0.578100 8 1 0 3.095718 -1.137450 -0.249401 9 1 0 1.982612 -1.173078 -1.595109 10 6 0 2.110387 0.779155 -0.578128 11 1 0 1.982007 1.173477 -1.595115 12 1 0 3.095503 1.138193 -0.249731 13 6 0 0.705865 0.705559 1.509718 14 1 0 0.213151 1.246171 2.314413 15 6 0 0.705904 -0.705557 1.509612 16 1 0 0.213209 -1.246327 2.314210 17 1 0 -0.338835 -1.346828 -1.734927 18 1 0 -0.339263 1.347408 -1.734387 19 8 0 -1.813149 -1.149431 -0.261564 20 8 0 -1.813418 1.148935 -0.261026 21 6 0 -2.486750 -0.000460 0.241675 22 1 0 -3.530022 -0.000511 -0.106351 23 1 0 -2.454565 -0.000688 1.338409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.731272 0.000000 3 C 3.009156 2.297757 0.000000 4 C 2.297942 3.009113 1.382058 0.000000 5 H 1.088807 3.812100 3.742629 2.693318 0.000000 6 H 3.812111 1.088808 2.693168 3.742591 4.886604 7 C 2.559103 1.514635 2.838593 3.195552 3.540840 8 H 3.277915 2.128390 3.888011 4.273481 4.222311 9 H 3.326212 2.157305 2.800574 3.329811 4.211695 10 C 1.514625 2.559101 3.195300 2.838630 2.219215 11 H 2.157300 3.326017 3.329223 2.800357 2.504173 12 H 2.128389 3.278134 4.273293 3.888046 2.590055 13 C 1.383461 2.401697 3.164390 2.839548 2.136734 14 H 2.146219 3.378468 3.910069 3.441423 2.460377 15 C 2.401695 1.383487 2.839517 3.164336 3.385441 16 H 3.378459 2.146251 3.441411 3.909939 4.270047 17 H 3.697383 2.512413 1.080364 2.211482 4.476829 18 H 2.512345 3.697410 2.211536 1.080357 2.622260 19 O 3.871087 2.950627 1.389116 2.259660 4.549348 20 O 2.950780 3.870777 2.259660 1.389075 3.076465 21 C 3.807501 3.807183 2.258495 2.258483 4.195641 22 H 4.815926 4.815650 3.033424 3.033366 5.095020 23 H 3.903695 3.903291 2.969500 2.969525 4.300267 6 7 8 9 10 6 H 0.000000 7 C 2.219225 0.000000 8 H 2.590136 1.098726 0.000000 9 H 2.504122 1.098285 1.746770 0.000000 10 C 3.540828 1.557845 2.179980 2.204947 0.000000 11 H 4.211474 2.204952 2.896841 2.346556 1.098287 12 H 4.222513 2.179974 2.275643 2.896644 1.098729 13 C 3.385448 2.921519 3.493219 3.846987 2.517379 14 H 4.270067 4.008370 4.534753 4.926268 3.490616 15 C 2.136750 2.517355 2.998644 3.389372 2.921575 16 H 2.460410 3.490596 3.859121 4.291727 4.008426 17 H 2.622458 2.767813 3.747904 2.332135 3.443353 18 H 4.476925 3.443712 4.492083 3.429775 2.767785 19 O 3.076193 3.953921 4.908897 4.023269 4.383354 20 O 4.549004 4.383404 5.415469 4.645574 3.953927 21 C 4.195197 4.734274 5.718204 4.972324 4.734295 22 H 5.094634 5.713562 6.724101 5.829275 5.713552 23 H 4.299670 5.011893 5.883792 5.446885 5.011991 11 12 13 14 15 11 H 0.000000 12 H 1.746762 0.000000 13 C 3.389318 2.998867 0.000000 14 H 4.291683 3.859333 1.087457 0.000000 15 C 3.846887 3.493549 1.411116 2.167892 0.000000 16 H 4.926147 4.535124 2.167897 2.492499 1.087455 17 H 3.428964 4.491750 3.978870 4.839988 3.468391 18 H 2.331940 3.747746 3.468210 4.087565 3.978765 19 O 4.645156 5.415554 3.594977 4.059613 3.111224 20 O 4.023139 4.908946 3.111094 3.278616 3.594618 21 C 4.972094 5.718353 3.507020 3.624885 3.506832 22 H 5.828991 6.724195 4.588350 4.628786 4.588191 23 H 5.446778 5.884088 3.242907 3.102249 3.242640 16 17 18 19 20 16 H 0.000000 17 H 4.087831 0.000000 18 H 4.839817 2.694236 0.000000 19 O 3.278739 2.093648 3.252038 0.000000 20 O 4.059106 3.252015 2.093637 2.298366 0.000000 21 C 3.624551 3.214529 3.214540 1.423771 1.423795 22 H 4.628494 3.827336 3.827314 2.071657 2.071685 23 H 3.101745 3.966584 3.966603 2.071458 2.071447 21 22 23 21 C 0.000000 22 H 1.099791 0.000000 23 H 1.097206 1.801094 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 1.079957 1.365671 0.295338 2 6 0 1.079635 -1.365601 0.295764 3 6 0 -0.743320 -0.691072 -0.929607 4 6 0 -0.743377 0.690986 -0.929730 5 1 0 0.935267 2.443338 0.238763 6 1 0 0.934773 -2.443265 0.239571 7 6 0 2.082550 -0.779156 -0.676019 8 1 0 3.081209 -1.137998 -0.391217 9 1 0 1.909546 -1.173767 -1.686258 10 6 0 2.082567 0.778689 -0.676420 11 1 0 1.909298 1.172789 -1.686816 12 1 0 3.081325 1.137645 -0.392098 13 6 0 0.771952 0.705821 1.471643 14 1 0 0.315470 1.246706 2.297252 15 6 0 0.771772 -0.705296 1.471882 16 1 0 0.315141 -1.245793 2.297661 17 1 0 -0.415843 -1.347172 -1.723004 18 1 0 -0.415838 1.347064 -1.723110 19 8 0 -1.823375 -1.149184 -0.185793 20 8 0 -1.823271 1.149182 -0.185810 21 6 0 -2.473835 0.000018 0.346524 22 1 0 -3.531508 0.000053 0.045080 23 1 0 -2.393072 0.000046 1.440753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9282558 1.0116453 0.9431687 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 650.1555042985 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000106 -0.008548 0.000052 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490150108 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533569 -0.000000645 -0.000936511 2 6 -0.000532356 0.000008266 -0.000922324 3 6 0.000656998 -0.001224752 0.000481270 4 6 0.000673024 0.001224045 0.000491484 5 1 0.000219430 0.000046457 0.000259756 6 1 0.000216728 -0.000045363 0.000257906 7 6 0.000494756 -0.000109674 0.000200946 8 1 0.000050208 -0.000021566 -0.000073492 9 1 -0.000089702 0.000019561 0.000022572 10 6 0.000503514 0.000109601 0.000201467 11 1 -0.000090408 -0.000018460 0.000022800 12 1 0.000049629 0.000020983 -0.000075241 13 6 0.000391737 -0.000461218 0.000601277 14 1 0.000031760 -0.000000726 0.000052683 15 6 0.000396420 0.000454276 0.000586423 16 1 0.000031099 0.000000282 0.000053112 17 1 -0.000238940 0.000253151 -0.000520643 18 1 -0.000240345 -0.000254682 -0.000525177 19 8 -0.000615643 0.000157414 0.000094236 20 8 -0.000629212 -0.000159438 0.000093891 21 6 -0.000490849 0.000001749 0.000083173 22 1 -0.000063015 0.000000656 -0.000240718 23 1 -0.000191263 0.000000082 -0.000208890 ------------------------------------------------------------------- Cartesian Forces: Max 0.001224752 RMS 0.000399089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000850260 RMS 0.000235274 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 --- -0.03883 0.00021 0.00189 0.00244 0.00411 Eigenvalues --- 0.01344 0.01429 0.01497 0.01597 0.02295 Eigenvalues --- 0.02370 0.02528 0.02841 0.03202 0.03485 Eigenvalues --- 0.03606 0.04079 0.04360 0.04642 0.05188 Eigenvalues --- 0.05191 0.05463 0.07200 0.07240 0.07503 Eigenvalues --- 0.07567 0.07930 0.08525 0.09196 0.09510 Eigenvalues --- 0.09514 0.10062 0.10656 0.10972 0.11802 Eigenvalues --- 0.11866 0.12688 0.14570 0.18643 0.19020 Eigenvalues --- 0.23548 0.25514 0.25890 0.26125 0.28655 Eigenvalues --- 0.29807 0.29979 0.30415 0.31513 0.31907 Eigenvalues --- 0.32081 0.32739 0.33967 0.35264 0.35273 Eigenvalues --- 0.35974 0.36064 0.37502 0.38788 0.39110 Eigenvalues --- 0.41533 0.41733 0.43844 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D60 1 0.56206 0.56200 0.17478 -0.17454 -0.15449 D63 R9 D47 D24 D42 1 0.15427 -0.12451 -0.11770 0.11760 0.11196 RFO step: Lambda0=7.254313942D-06 Lambda=-1.89151175D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02400946 RMS(Int)= 0.00047722 Iteration 2 RMS(Cart)= 0.00057208 RMS(Int)= 0.00011948 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34248 0.00051 0.00000 0.01948 0.01947 4.36195 R2 2.05755 0.00000 0.00000 0.00014 0.00014 2.05769 R3 2.86223 0.00019 0.00000 0.00070 0.00073 2.86296 R4 2.61436 0.00051 0.00000 -0.00024 -0.00026 2.61410 R5 4.34213 0.00050 0.00000 0.02308 0.02307 4.36521 R6 2.05755 0.00000 0.00000 0.00013 0.00013 2.05768 R7 2.86225 0.00018 0.00000 0.00056 0.00059 2.86284 R8 2.61441 0.00050 0.00000 -0.00048 -0.00050 2.61391 R9 2.61171 0.00085 0.00000 0.00048 0.00048 2.61219 R10 2.04159 0.00014 0.00000 0.00084 0.00084 2.04243 R11 2.62505 0.00071 0.00000 0.00052 0.00052 2.62557 R12 2.04158 0.00014 0.00000 0.00092 0.00092 2.04250 R13 2.62497 0.00072 0.00000 0.00098 0.00099 2.62596 R14 2.07629 0.00003 0.00000 0.00014 0.00014 2.07643 R15 2.07546 -0.00002 0.00000 0.00007 0.00007 2.07553 R16 2.94390 0.00000 0.00000 0.00065 0.00072 2.94462 R17 2.07546 -0.00002 0.00000 0.00005 0.00005 2.07551 R18 2.07630 0.00003 0.00000 0.00011 0.00011 2.07641 R19 2.05500 0.00002 0.00000 0.00000 0.00000 2.05500 R20 2.66662 -0.00030 0.00000 0.00075 0.00071 2.66733 R21 2.05499 0.00002 0.00000 0.00002 0.00002 2.05501 R22 2.69054 0.00008 0.00000 0.00010 0.00008 2.69062 R23 2.69058 0.00007 0.00000 -0.00016 -0.00018 2.69041 R24 2.07830 0.00014 0.00000 0.00206 0.00206 2.08036 R25 2.07342 -0.00021 0.00000 -0.00029 -0.00029 2.07312 A1 1.72891 -0.00001 0.00000 0.00561 0.00562 1.73453 A2 1.64027 -0.00002 0.00000 -0.00062 -0.00066 1.63960 A3 1.70782 0.00034 0.00000 0.00021 0.00024 1.70806 A4 2.02440 0.00000 0.00000 -0.00028 -0.00025 2.02415 A5 2.07907 -0.00001 0.00000 -0.00180 -0.00184 2.07723 A6 2.10371 -0.00013 0.00000 -0.00001 -0.00001 2.10370 A7 1.72893 -0.00002 0.00000 0.00565 0.00566 1.73459 A8 1.64036 -0.00002 0.00000 -0.00140 -0.00145 1.63891 A9 1.70793 0.00034 0.00000 -0.00064 -0.00061 1.70732 A10 2.02440 0.00000 0.00000 -0.00019 -0.00015 2.02425 A11 2.07906 -0.00001 0.00000 -0.00169 -0.00172 2.07733 A12 2.10363 -0.00012 0.00000 0.00046 0.00045 2.10408 A13 1.86883 -0.00012 0.00000 -0.00162 -0.00162 1.86721 A14 1.54367 -0.00001 0.00000 0.00299 0.00295 1.54662 A15 1.80748 0.00078 0.00000 0.00148 0.00160 1.80908 A16 2.22338 -0.00006 0.00000 -0.00564 -0.00558 2.21780 A17 1.90689 -0.00029 0.00000 0.00044 0.00023 1.90712 A18 2.01377 0.00004 0.00000 0.00375 0.00386 2.01763 A19 1.86871 -0.00012 0.00000 -0.00069 -0.00068 1.86803 A20 1.54344 -0.00001 0.00000 0.00428 0.00425 1.54769 A21 1.80750 0.00078 0.00000 0.00155 0.00167 1.80917 A22 2.22349 -0.00006 0.00000 -0.00633 -0.00627 2.21722 A23 1.90693 -0.00029 0.00000 0.00013 -0.00008 1.90685 A24 2.01382 0.00004 0.00000 0.00341 0.00351 2.01733 A25 1.88502 0.00006 0.00000 0.00088 0.00088 1.88590 A26 1.92489 -0.00007 0.00000 -0.00136 -0.00136 1.92353 A27 1.96856 0.00001 0.00000 0.00043 0.00042 1.96898 A28 1.83823 0.00000 0.00000 -0.00009 -0.00009 1.83814 A29 1.90356 -0.00002 0.00000 0.00122 0.00122 1.90478 A30 1.93806 0.00002 0.00000 -0.00102 -0.00101 1.93705 A31 1.96857 0.00000 0.00000 0.00041 0.00040 1.96897 A32 1.92489 -0.00007 0.00000 -0.00134 -0.00134 1.92356 A33 1.88503 0.00007 0.00000 0.00075 0.00075 1.88578 A34 1.93806 0.00002 0.00000 -0.00107 -0.00106 1.93700 A35 1.90355 -0.00002 0.00000 0.00129 0.00129 1.90483 A36 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A37 2.09642 0.00003 0.00000 0.00041 0.00040 2.09682 A38 2.06818 -0.00001 0.00000 0.00053 0.00055 2.06873 A39 2.09117 -0.00003 0.00000 -0.00043 -0.00044 2.09072 A40 2.06815 0.00000 0.00000 0.00076 0.00078 2.06893 A41 2.09644 0.00003 0.00000 0.00030 0.00029 2.09673 A42 2.09118 -0.00003 0.00000 -0.00049 -0.00051 2.09067 A43 1.86421 0.00037 0.00000 0.00222 0.00139 1.86560 A44 1.86421 0.00037 0.00000 0.00224 0.00143 1.86564 A45 1.87856 -0.00015 0.00000 0.00154 0.00089 1.87945 A46 1.91443 -0.00002 0.00000 0.00094 0.00109 1.91552 A47 1.91692 0.00009 0.00000 -0.00193 -0.00176 1.91516 A48 1.91444 -0.00002 0.00000 0.00094 0.00109 1.91553 A49 1.91688 0.00009 0.00000 -0.00168 -0.00152 1.91536 A50 1.92212 0.00001 0.00000 0.00023 0.00022 1.92233 D1 -3.11016 0.00003 0.00000 0.00112 0.00117 -3.10899 D2 0.92434 0.00012 0.00000 0.00643 0.00643 0.93076 D3 -1.09598 0.00001 0.00000 0.00168 0.00156 -1.09442 D4 1.12883 0.00003 0.00000 0.00064 0.00066 1.12950 D5 -1.11985 0.00012 0.00000 0.00595 0.00592 -1.11393 D6 -3.14017 0.00001 0.00000 0.00121 0.00105 -3.13911 D7 -0.99314 0.00011 0.00000 0.00074 0.00077 -0.99236 D8 3.04136 0.00020 0.00000 0.00605 0.00603 3.04739 D9 1.02105 0.00009 0.00000 0.00131 0.00116 1.02221 D10 -1.21500 -0.00014 0.00000 -0.00116 -0.00118 -1.21618 D11 0.96299 -0.00016 0.00000 -0.00330 -0.00330 0.95969 D12 2.96324 -0.00016 0.00000 -0.00355 -0.00355 2.95969 D13 -2.99688 -0.00011 0.00000 -0.00711 -0.00712 -3.00400 D14 -0.81889 -0.00014 0.00000 -0.00925 -0.00925 -0.82814 D15 1.18136 -0.00013 0.00000 -0.00950 -0.00950 1.17186 D16 0.55717 0.00022 0.00000 -0.00130 -0.00131 0.55586 D17 2.73516 0.00020 0.00000 -0.00344 -0.00344 2.73172 D18 -1.54777 0.00020 0.00000 -0.00369 -0.00369 -1.55146 D19 -1.74577 -0.00005 0.00000 -0.00081 -0.00083 -1.74660 D20 1.14602 -0.00008 0.00000 0.00140 0.00136 1.14737 D21 0.08678 0.00014 0.00000 0.00542 0.00541 0.09219 D22 2.97856 0.00011 0.00000 0.00762 0.00760 2.98616 D23 2.80321 -0.00020 0.00000 -0.00020 -0.00019 2.80302 D24 -0.58819 -0.00023 0.00000 0.00201 0.00200 -0.58619 D25 3.10985 -0.00003 0.00000 -0.00014 -0.00019 3.10966 D26 -0.92465 -0.00012 0.00000 -0.00539 -0.00539 -0.93004 D27 1.09567 -0.00001 0.00000 -0.00063 -0.00050 1.09517 D28 -1.12912 -0.00003 0.00000 0.00028 0.00025 -1.12887 D29 1.11956 -0.00012 0.00000 -0.00498 -0.00495 1.11461 D30 3.13989 -0.00001 0.00000 -0.00022 -0.00006 3.13982 D31 0.99281 -0.00011 0.00000 0.00035 0.00031 0.99312 D32 -3.04170 -0.00020 0.00000 -0.00491 -0.00489 -3.04659 D33 -1.02137 -0.00009 0.00000 -0.00015 0.00000 -1.02137 D34 -2.96353 0.00016 0.00000 0.00457 0.00458 -2.95895 D35 -0.96326 0.00016 0.00000 0.00423 0.00424 -0.95902 D36 1.21471 0.00014 0.00000 0.00217 0.00218 1.21690 D37 -1.18158 0.00013 0.00000 0.01018 0.01018 -1.17140 D38 0.81869 0.00014 0.00000 0.00984 0.00984 0.82853 D39 2.99666 0.00011 0.00000 0.00778 0.00779 3.00445 D40 1.54732 -0.00020 0.00000 0.00610 0.00610 1.55342 D41 -2.73560 -0.00020 0.00000 0.00577 0.00577 -2.72983 D42 -0.55762 -0.00022 0.00000 0.00370 0.00371 -0.55391 D43 -1.14604 0.00008 0.00000 -0.00117 -0.00113 -1.14717 D44 1.74574 0.00005 0.00000 0.00132 0.00134 1.74708 D45 -2.97867 -0.00011 0.00000 -0.00695 -0.00693 -2.98560 D46 -0.08689 -0.00014 0.00000 -0.00447 -0.00446 -0.09135 D47 0.58832 0.00023 0.00000 -0.00312 -0.00312 0.58521 D48 -2.80309 0.00020 0.00000 -0.00063 -0.00065 -2.80373 D49 0.00018 0.00000 0.00000 -0.00063 -0.00063 -0.00044 D50 1.77102 -0.00013 0.00000 0.00158 0.00157 1.77258 D51 -1.94653 -0.00071 0.00000 -0.00214 -0.00218 -1.94872 D52 -1.77102 0.00014 0.00000 -0.00063 -0.00062 -1.77164 D53 -0.00019 0.00000 0.00000 0.00157 0.00157 0.00138 D54 2.56545 -0.00058 0.00000 -0.00214 -0.00218 2.56327 D55 1.94692 0.00071 0.00000 0.00048 0.00053 1.94744 D56 -2.56543 0.00058 0.00000 0.00269 0.00272 -2.56272 D57 0.00020 0.00000 0.00000 -0.00103 -0.00103 -0.00083 D58 1.93583 0.00019 0.00000 0.04193 0.04191 1.97774 D59 -0.05110 0.00006 0.00000 0.04288 0.04288 -0.00822 D60 -2.69291 0.00058 0.00000 0.04714 0.04718 -2.64572 D61 -1.93604 -0.00018 0.00000 -0.04127 -0.04126 -1.97730 D62 0.05078 -0.00006 0.00000 -0.04125 -0.04125 0.00953 D63 2.69295 -0.00058 0.00000 -0.04789 -0.04795 2.64500 D64 0.00029 0.00000 0.00000 -0.00142 -0.00143 -0.00114 D65 -2.17050 0.00007 0.00000 0.00087 0.00086 -2.16964 D66 2.09461 0.00007 0.00000 0.00067 0.00067 2.09527 D67 -2.09402 -0.00007 0.00000 -0.00365 -0.00364 -2.09767 D68 2.01838 0.00000 0.00000 -0.00136 -0.00136 2.01702 D69 0.00030 0.00000 0.00000 -0.00155 -0.00155 -0.00126 D70 2.17106 -0.00007 0.00000 -0.00369 -0.00368 2.16738 D71 0.00027 0.00000 0.00000 -0.00139 -0.00139 -0.00112 D72 -2.01781 0.00000 0.00000 -0.00159 -0.00159 -2.01940 D73 0.00001 0.00000 0.00000 0.00026 0.00026 0.00027 D74 -2.89254 0.00002 0.00000 -0.00233 -0.00232 -2.89485 D75 2.89257 -0.00002 0.00000 0.00258 0.00257 2.89513 D76 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D77 0.08157 -0.00009 0.00000 -0.06762 -0.06761 0.01396 D78 2.16357 -0.00022 0.00000 -0.06506 -0.06515 2.09841 D79 -2.00478 -0.00016 0.00000 -0.06541 -0.06531 -2.07009 D80 -0.08145 0.00009 0.00000 0.06701 0.06700 -0.01445 D81 -2.16344 0.00022 0.00000 0.06445 0.06454 -2.09890 D82 2.00493 0.00016 0.00000 0.06464 0.06454 2.06947 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.179241 0.001800 NO RMS Displacement 0.023967 0.001200 NO Predicted change in Energy=-9.471844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.078540 1.366402 0.354153 2 6 0 1.080045 -1.366667 0.354353 3 6 0 -0.708596 -0.691243 -0.941993 4 6 0 -0.708166 0.691071 -0.941844 5 1 0 0.941135 2.445101 0.297614 6 1 0 0.943127 -2.445412 0.297608 7 6 0 2.114694 -0.778785 -0.583176 8 1 0 3.103729 -1.138946 -0.267804 9 1 0 1.973134 -1.171789 -1.598960 10 6 0 2.114470 0.779441 -0.582643 11 1 0 1.973936 1.173044 -1.598328 12 1 0 3.102972 1.139723 -0.265793 13 6 0 0.728715 0.705506 1.517946 14 1 0 0.244088 1.245521 2.327937 15 6 0 0.729360 -0.705984 1.517891 16 1 0 0.245205 -1.246459 2.327866 17 1 0 -0.351873 -1.342782 -1.727100 18 1 0 -0.351955 1.342078 -1.727676 19 8 0 -1.815349 -1.149494 -0.238069 20 8 0 -1.815483 1.149584 -0.238567 21 6 0 -2.517812 0.000174 0.222432 22 1 0 -3.540018 0.000036 -0.186263 23 1 0 -2.549415 0.000298 1.319027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733070 0.000000 3 C 3.017905 2.309967 0.000000 4 C 2.308245 3.018628 1.382314 0.000000 5 H 1.088884 3.814720 3.754316 2.707964 0.000000 6 H 3.814637 1.088878 2.709595 3.755068 4.890513 7 C 2.560084 1.514947 2.847346 3.202758 3.542100 8 H 3.281005 2.129373 3.897280 4.281803 4.223968 9 H 3.325261 2.156622 2.802536 3.330378 4.212351 10 C 1.515012 2.560034 3.203396 2.846771 2.219457 11 H 2.156688 3.325979 3.332014 2.803024 2.505874 12 H 2.129329 3.280062 4.282257 3.896550 2.587465 13 C 1.383321 2.402350 3.173022 2.848754 2.135538 14 H 2.146333 3.378962 3.918049 3.450459 2.459081 15 C 2.402289 1.383222 2.849380 3.173096 3.385743 16 H 3.378910 2.146198 3.451084 3.918411 4.270112 17 H 3.703697 2.526540 1.080809 2.209102 4.485465 18 H 2.526047 3.704425 2.208819 1.080846 2.643963 19 O 3.880084 2.963349 1.389391 2.260273 4.561389 20 O 2.962042 3.881644 2.260232 1.389598 3.092701 21 C 3.849373 3.851005 2.259913 2.260021 4.236465 22 H 4.846656 4.848209 3.010970 3.011282 5.127691 23 H 3.994906 3.996520 2.996507 2.996482 4.382270 6 7 8 9 10 6 H 0.000000 7 C 2.219458 0.000000 8 H 2.587420 1.098802 0.000000 9 H 2.505993 1.098321 1.746797 0.000000 10 C 3.542112 1.558226 2.181276 2.204580 0.000000 11 H 4.213118 2.204536 2.896899 2.344833 1.098312 12 H 4.223214 2.181306 2.278670 2.897750 1.098787 13 C 3.385776 2.922118 3.497371 3.845507 2.517590 14 H 4.270114 4.008935 4.538843 4.924785 3.490993 15 C 2.135509 2.517724 3.002298 3.388024 2.921858 16 H 2.458970 3.491114 3.862670 4.290837 4.008676 17 H 2.644287 2.776798 3.756631 2.334805 3.449124 18 H 4.485988 3.448521 4.497606 3.426679 2.776853 19 O 3.094437 3.962545 4.919179 4.025560 4.391241 20 O 4.563047 4.391316 5.425576 4.646833 3.962313 21 C 4.238471 4.766120 5.756705 4.985937 4.765862 22 H 5.129613 5.721876 6.741165 5.810657 5.721697 23 H 4.384363 5.096985 5.981132 5.508347 5.096590 11 12 13 14 15 11 H 0.000000 12 H 1.746849 0.000000 13 C 3.388264 3.001228 0.000000 14 H 4.291059 3.861586 1.087458 0.000000 15 C 3.845846 3.496025 1.411490 2.167956 0.000000 16 H 4.925191 4.537374 2.167930 2.491980 1.087465 17 H 3.428607 4.498244 3.986662 4.847454 3.479158 18 H 2.335610 3.756935 3.479530 4.100315 3.987167 19 O 4.647921 5.425049 3.605118 4.069615 3.123402 20 O 4.026065 4.918540 3.123377 3.292109 3.606175 21 C 4.986642 5.755879 3.565920 3.689463 3.566651 22 H 5.811503 6.740513 4.650171 4.710827 4.650827 23 H 5.508811 5.979918 3.359021 3.220581 3.359873 16 17 18 19 20 16 H 0.000000 17 H 4.099821 0.000000 18 H 4.848148 2.684860 0.000000 19 O 3.292311 2.096745 3.250905 0.000000 20 O 4.071122 3.251119 2.096763 2.299077 0.000000 21 C 3.690693 3.208660 3.208514 1.423816 1.423702 22 H 4.711954 3.787032 3.786922 2.073303 2.073214 23 H 3.222120 3.988978 3.988935 2.070125 2.070172 21 22 23 21 C 0.000000 22 H 1.100880 0.000000 23 H 1.097050 1.801996 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 1.091069 1.366391 0.294327 2 6 0 1.092937 -1.366678 0.293105 3 6 0 -0.753293 -0.690893 -0.919618 4 6 0 -0.753036 0.691421 -0.918804 5 1 0 0.951079 2.445096 0.244675 6 1 0 0.953704 -2.445415 0.242157 7 6 0 2.083480 -0.778180 -0.690541 8 1 0 3.085969 -1.138345 -0.420981 9 1 0 1.895592 -1.170709 -1.698969 10 6 0 2.083078 0.780045 -0.689227 11 1 0 1.896118 1.174122 -1.697214 12 1 0 3.085009 1.140323 -0.417810 13 6 0 0.795005 0.704873 1.472595 14 1 0 0.347918 1.244418 2.304201 15 6 0 0.795830 -0.706616 1.471812 16 1 0 0.349354 -1.247561 2.302846 17 1 0 -0.432821 -1.341995 -1.720562 18 1 0 -0.433279 1.342865 -1.719805 19 8 0 -1.826582 -1.149657 -0.165964 20 8 0 -1.827038 1.149420 -0.165318 21 6 0 -2.507364 -0.000321 0.326798 22 1 0 -3.547217 -0.000415 -0.034646 23 1 0 -2.488704 -0.000738 1.423689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9294723 1.0021177 0.9342571 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8473229503 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000351 -0.002200 -0.000128 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -500.490277692 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068556 0.000016960 0.000109477 2 6 0.000037858 -0.000029649 0.000071695 3 6 -0.000054047 0.000200890 -0.000065367 4 6 -0.000130282 -0.000199640 -0.000111662 5 1 -0.000008316 -0.000014243 -0.000038420 6 1 0.000003324 0.000011279 -0.000030772 7 6 -0.000056224 0.000082111 -0.000034855 8 1 -0.000043245 0.000015123 0.000015631 9 1 0.000024376 0.000015468 0.000010239 10 6 -0.000082822 -0.000078318 -0.000037479 11 1 0.000025044 -0.000015342 0.000009187 12 1 -0.000040521 -0.000015334 0.000017309 13 6 0.000113538 0.000072755 -0.000114676 14 1 -0.000008197 0.000015678 -0.000027513 15 6 0.000114723 -0.000061490 -0.000083579 16 1 -0.000003737 -0.000016212 -0.000026391 17 1 0.000042896 -0.000070890 0.000098235 18 1 0.000054914 0.000074078 0.000112010 19 8 0.000028869 0.000162440 0.000187559 20 8 0.000079745 -0.000153487 0.000189833 21 6 -0.000011932 -0.000011391 0.000307672 22 1 0.000008041 -0.000001172 -0.000181303 23 1 -0.000162559 0.000000384 -0.000376829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376829 RMS 0.000100401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371595 RMS 0.000069775 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 --- -0.03892 0.00021 0.00083 0.00190 0.00411 Eigenvalues --- 0.01344 0.01441 0.01497 0.01598 0.02300 Eigenvalues --- 0.02370 0.02528 0.02832 0.03214 0.03484 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05472 0.07198 0.07205 0.07503 Eigenvalues --- 0.07548 0.07932 0.08524 0.09189 0.09504 Eigenvalues --- 0.09513 0.10051 0.10655 0.10970 0.11803 Eigenvalues --- 0.11869 0.12683 0.14568 0.18639 0.18997 Eigenvalues --- 0.23517 0.25513 0.25889 0.26094 0.28655 Eigenvalues --- 0.29781 0.29950 0.30414 0.31512 0.31905 Eigenvalues --- 0.32069 0.32720 0.33949 0.35264 0.35272 Eigenvalues --- 0.35974 0.36064 0.37480 0.38788 0.39107 Eigenvalues --- 0.41531 0.41718 0.43835 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D60 1 0.56185 0.56172 0.17456 -0.17432 -0.15284 D63 R9 D47 D24 D42 1 0.15274 -0.12461 -0.11765 0.11760 0.11191 RFO step: Lambda0=2.237621907D-07 Lambda=-1.58940346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04010158 RMS(Int)= 0.00180623 Iteration 2 RMS(Cart)= 0.00217973 RMS(Int)= 0.00051227 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00051227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36195 0.00002 0.00000 0.01176 0.01171 4.37366 R2 2.05769 -0.00001 0.00000 0.00004 0.00004 2.05773 R3 2.86296 -0.00006 0.00000 -0.00072 -0.00061 2.86235 R4 2.61410 -0.00016 0.00000 -0.00086 -0.00093 2.61316 R5 4.36521 0.00002 0.00000 -0.01783 -0.01786 4.34735 R6 2.05768 -0.00001 0.00000 0.00013 0.00013 2.05781 R7 2.86284 -0.00005 0.00000 0.00044 0.00056 2.86339 R8 2.61391 -0.00014 0.00000 0.00084 0.00077 2.61468 R9 2.61219 -0.00010 0.00000 0.00001 -0.00002 2.61217 R10 2.04243 -0.00001 0.00000 0.00088 0.00088 2.04332 R11 2.62557 0.00007 0.00000 0.00189 0.00199 2.62756 R12 2.04250 -0.00002 0.00000 0.00024 0.00024 2.04274 R13 2.62596 0.00004 0.00000 -0.00180 -0.00182 2.62414 R14 2.07643 -0.00004 0.00000 -0.00030 -0.00030 2.07613 R15 2.07553 -0.00002 0.00000 0.00000 0.00000 2.07552 R16 2.94462 -0.00011 0.00000 -0.00089 -0.00059 2.94403 R17 2.07551 -0.00002 0.00000 0.00017 0.00017 2.07568 R18 2.07641 -0.00004 0.00000 -0.00005 -0.00005 2.07636 R19 2.05500 -0.00001 0.00000 -0.00028 -0.00028 2.05471 R20 2.66733 0.00005 0.00000 -0.00020 -0.00036 2.66697 R21 2.05501 -0.00001 0.00000 -0.00041 -0.00041 2.05460 R22 2.69062 -0.00012 0.00000 -0.00379 -0.00384 2.68678 R23 2.69041 -0.00011 0.00000 -0.00170 -0.00182 2.68858 R24 2.08036 0.00006 0.00000 0.00406 0.00406 2.08442 R25 2.07312 -0.00037 0.00000 -0.00255 -0.00255 2.07058 A1 1.73453 0.00000 0.00000 0.00183 0.00186 1.73640 A2 1.63960 -0.00007 0.00000 -0.00100 -0.00117 1.63844 A3 1.70806 0.00006 0.00000 -0.00645 -0.00632 1.70174 A4 2.02415 0.00000 0.00000 -0.00048 -0.00033 2.02383 A5 2.07723 0.00002 0.00000 0.00038 0.00027 2.07750 A6 2.10370 -0.00002 0.00000 0.00254 0.00249 2.10618 A7 1.73459 0.00000 0.00000 0.00157 0.00160 1.73619 A8 1.63891 -0.00007 0.00000 0.00539 0.00523 1.64414 A9 1.70732 0.00006 0.00000 0.00045 0.00058 1.70790 A10 2.02425 0.00000 0.00000 -0.00137 -0.00123 2.02302 A11 2.07733 0.00002 0.00000 -0.00056 -0.00067 2.07667 A12 2.10408 -0.00002 0.00000 -0.00114 -0.00119 2.10289 A13 1.86721 0.00000 0.00000 0.00385 0.00386 1.87107 A14 1.54662 -0.00014 0.00000 0.00408 0.00397 1.55059 A15 1.80908 0.00018 0.00000 -0.00653 -0.00596 1.80312 A16 2.21780 0.00008 0.00000 -0.00185 -0.00162 2.21619 A17 1.90712 -0.00006 0.00000 -0.00197 -0.00285 1.90427 A18 2.01763 -0.00004 0.00000 0.00268 0.00316 2.02079 A19 1.86803 0.00000 0.00000 -0.00366 -0.00362 1.86440 A20 1.54769 -0.00014 0.00000 -0.00602 -0.00612 1.54157 A21 1.80917 0.00017 0.00000 -0.00734 -0.00680 1.80237 A22 2.21722 0.00009 0.00000 0.00356 0.00376 2.22098 A23 1.90685 -0.00005 0.00000 0.00050 -0.00047 1.90638 A24 2.01733 -0.00004 0.00000 0.00558 0.00603 2.02336 A25 1.88590 -0.00002 0.00000 -0.00057 -0.00055 1.88535 A26 1.92353 0.00002 0.00000 -0.00009 -0.00007 1.92346 A27 1.96898 0.00001 0.00000 0.00000 -0.00005 1.96893 A28 1.83814 0.00000 0.00000 0.00042 0.00041 1.83855 A29 1.90478 0.00000 0.00000 0.00057 0.00056 1.90534 A30 1.93705 -0.00001 0.00000 -0.00031 -0.00026 1.93679 A31 1.96897 0.00002 0.00000 0.00002 -0.00005 1.96893 A32 1.92356 0.00002 0.00000 -0.00034 -0.00032 1.92323 A33 1.88578 -0.00003 0.00000 0.00065 0.00067 1.88646 A34 1.93700 -0.00001 0.00000 0.00018 0.00023 1.93723 A35 1.90483 0.00000 0.00000 0.00006 0.00005 1.90489 A36 1.83825 0.00001 0.00000 -0.00059 -0.00060 1.83764 A37 2.09682 -0.00003 0.00000 -0.00002 -0.00006 2.09676 A38 2.06873 0.00001 0.00000 0.00078 0.00086 2.06960 A39 2.09072 0.00002 0.00000 0.00023 0.00017 2.09090 A40 2.06893 0.00000 0.00000 -0.00111 -0.00103 2.06791 A41 2.09673 -0.00003 0.00000 0.00082 0.00078 2.09750 A42 2.09067 0.00002 0.00000 0.00072 0.00066 2.09133 A43 1.86560 0.00010 0.00000 0.00185 -0.00155 1.86405 A44 1.86564 0.00011 0.00000 0.00148 -0.00218 1.86346 A45 1.87945 -0.00010 0.00000 0.00052 -0.00226 1.87720 A46 1.91552 -0.00001 0.00000 0.00214 0.00279 1.91831 A47 1.91516 0.00006 0.00000 -0.00101 -0.00028 1.91487 A48 1.91553 -0.00001 0.00000 0.00207 0.00272 1.91825 A49 1.91536 0.00006 0.00000 -0.00304 -0.00231 1.91306 A50 1.92233 0.00000 0.00000 -0.00065 -0.00069 1.92165 D1 -3.10899 0.00000 0.00000 -0.00438 -0.00413 -3.11313 D2 0.93076 -0.00004 0.00000 -0.00514 -0.00513 0.92563 D3 -1.09442 0.00002 0.00000 -0.00866 -0.00920 -1.10362 D4 1.12950 0.00001 0.00000 -0.00397 -0.00384 1.12565 D5 -1.11393 -0.00003 0.00000 -0.00473 -0.00484 -1.11878 D6 -3.13911 0.00003 0.00000 -0.00825 -0.00891 3.13516 D7 -0.99236 0.00003 0.00000 -0.00529 -0.00512 -0.99748 D8 3.04739 -0.00001 0.00000 -0.00605 -0.00612 3.04128 D9 1.02221 0.00005 0.00000 -0.00957 -0.01018 1.01203 D10 -1.21618 -0.00003 0.00000 -0.00252 -0.00257 -1.21875 D11 0.95969 -0.00002 0.00000 -0.00253 -0.00256 0.95713 D12 2.95969 -0.00002 0.00000 -0.00305 -0.00307 2.95662 D13 -3.00400 0.00001 0.00000 -0.00398 -0.00402 -3.00802 D14 -0.82814 0.00002 0.00000 -0.00399 -0.00400 -0.83214 D15 1.17186 0.00002 0.00000 -0.00451 -0.00451 1.16735 D16 0.55586 0.00000 0.00000 -0.01023 -0.01027 0.54559 D17 2.73172 0.00001 0.00000 -0.01024 -0.01025 2.72147 D18 -1.55146 0.00001 0.00000 -0.01077 -0.01076 -1.56223 D19 -1.74660 -0.00003 0.00000 -0.00347 -0.00357 -1.75017 D20 1.14737 -0.00004 0.00000 0.00108 0.00092 1.14830 D21 0.09219 0.00001 0.00000 -0.00515 -0.00516 0.08703 D22 2.98616 0.00000 0.00000 -0.00060 -0.00067 2.98549 D23 2.80302 0.00002 0.00000 0.00111 0.00116 2.80418 D24 -0.58619 0.00000 0.00000 0.00566 0.00565 -0.58054 D25 3.10966 0.00000 0.00000 -0.00231 -0.00255 3.10711 D26 -0.93004 0.00004 0.00000 -0.00195 -0.00195 -0.93199 D27 1.09517 -0.00001 0.00000 0.00127 0.00177 1.09694 D28 -1.12887 -0.00001 0.00000 -0.00227 -0.00238 -1.13125 D29 1.11461 0.00003 0.00000 -0.00191 -0.00178 1.11283 D30 3.13982 -0.00002 0.00000 0.00131 0.00194 -3.14142 D31 0.99312 -0.00003 0.00000 -0.00226 -0.00243 0.99069 D32 -3.04659 0.00001 0.00000 -0.00191 -0.00183 -3.04842 D33 -1.02137 -0.00005 0.00000 0.00132 0.00189 -1.01948 D34 -2.95895 0.00001 0.00000 -0.00448 -0.00446 -2.96341 D35 -0.95902 0.00002 0.00000 -0.00435 -0.00431 -0.96333 D36 1.21690 0.00002 0.00000 -0.00482 -0.00475 1.21214 D37 -1.17140 -0.00002 0.00000 -0.00018 -0.00019 -1.17159 D38 0.82853 -0.00001 0.00000 -0.00005 -0.00004 0.82849 D39 3.00445 -0.00001 0.00000 -0.00052 -0.00048 3.00397 D40 1.55342 -0.00001 0.00000 -0.00813 -0.00813 1.54529 D41 -2.72983 -0.00001 0.00000 -0.00799 -0.00799 -2.73782 D42 -0.55391 0.00000 0.00000 -0.00846 -0.00843 -0.56234 D43 -1.14717 0.00005 0.00000 -0.00277 -0.00263 -1.14980 D44 1.74708 0.00003 0.00000 -0.00076 -0.00067 1.74641 D45 -2.98560 0.00000 0.00000 -0.00474 -0.00468 -2.99028 D46 -0.09135 -0.00001 0.00000 -0.00273 -0.00272 -0.09407 D47 0.58521 0.00000 0.00000 0.00364 0.00364 0.58885 D48 -2.80373 -0.00002 0.00000 0.00565 0.00560 -2.79813 D49 -0.00044 0.00000 0.00000 0.00441 0.00441 0.00396 D50 1.77258 -0.00015 0.00000 -0.00502 -0.00505 1.76753 D51 -1.94872 -0.00017 0.00000 0.01450 0.01428 -1.93444 D52 -1.77164 0.00014 0.00000 -0.00339 -0.00336 -1.77500 D53 0.00138 -0.00001 0.00000 -0.01282 -0.01282 -0.01143 D54 2.56327 -0.00003 0.00000 0.00669 0.00651 2.56978 D55 1.94744 0.00018 0.00000 -0.00215 -0.00191 1.94553 D56 -2.56272 0.00003 0.00000 -0.01159 -0.01137 -2.57409 D57 -0.00083 0.00001 0.00000 0.00793 0.00795 0.00713 D58 1.97774 0.00012 0.00000 0.08135 0.08120 2.05894 D59 -0.00822 0.00006 0.00000 0.08098 0.08089 0.07267 D60 -2.64572 0.00005 0.00000 0.08351 0.08363 -2.56209 D61 -1.97730 -0.00013 0.00000 -0.08598 -0.08578 -2.06308 D62 0.00953 -0.00007 0.00000 -0.09352 -0.09340 -0.08387 D63 2.64500 -0.00004 0.00000 -0.07699 -0.07704 2.56796 D64 -0.00114 0.00000 0.00000 0.01096 0.01095 0.00982 D65 -2.16964 -0.00003 0.00000 0.01126 0.01124 -2.15840 D66 2.09527 -0.00002 0.00000 0.01184 0.01181 2.10708 D67 -2.09767 0.00003 0.00000 0.01128 0.01130 -2.08636 D68 2.01702 0.00000 0.00000 0.01158 0.01159 2.02861 D69 -0.00126 0.00000 0.00000 0.01216 0.01216 0.01090 D70 2.16738 0.00003 0.00000 0.01060 0.01062 2.17799 D71 -0.00112 0.00000 0.00000 0.01090 0.01090 0.00978 D72 -2.01940 0.00000 0.00000 0.01148 0.01147 -2.00792 D73 0.00027 0.00000 0.00000 -0.00251 -0.00252 -0.00224 D74 -2.89485 0.00002 0.00000 -0.00453 -0.00449 -2.89934 D75 2.89513 -0.00003 0.00000 0.00198 0.00193 2.89706 D76 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D77 0.01396 -0.00010 0.00000 -0.13725 -0.13715 -0.12320 D78 2.09841 -0.00019 0.00000 -0.13324 -0.13363 1.96479 D79 -2.07009 -0.00016 0.00000 -0.13332 -0.13288 -2.20298 D80 -0.01445 0.00011 0.00000 0.14196 0.14186 0.12742 D81 -2.09890 0.00019 0.00000 0.13790 0.13829 -1.96060 D82 2.06947 0.00016 0.00000 0.13932 0.13889 2.20836 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.304370 0.001800 NO RMS Displacement 0.039985 0.001200 NO Predicted change in Energy=-9.205033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.099119 1.368099 0.358658 2 6 0 1.089583 -1.364521 0.355159 3 6 0 -0.709894 -0.690502 -0.909735 4 6 0 -0.714990 0.691791 -0.909515 5 1 0 0.963763 2.447196 0.304403 6 1 0 0.952666 -2.443473 0.301085 7 6 0 2.116884 -0.779149 -0.592443 8 1 0 3.107965 -1.139117 -0.283901 9 1 0 1.966725 -1.174517 -1.606072 10 6 0 2.116785 0.778758 -0.595974 11 1 0 1.956677 1.169992 -1.609772 12 1 0 3.111381 1.139790 -0.299809 13 6 0 0.760480 0.707085 1.525104 14 1 0 0.290375 1.248424 2.342534 15 6 0 0.756648 -0.704207 1.524589 16 1 0 0.283779 -1.243963 2.341394 17 1 0 -0.366982 -1.339515 -1.703681 18 1 0 -0.369196 1.347547 -1.696226 19 8 0 -1.802379 -1.149776 -0.182497 20 8 0 -1.803414 1.144976 -0.175847 21 6 0 -2.554780 -0.004418 0.196343 22 1 0 -3.526231 -0.003460 -0.326110 23 1 0 -2.710481 -0.006622 1.280923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732638 0.000000 3 C 3.019799 2.300517 0.000000 4 C 2.314443 3.014018 1.382303 0.000000 5 H 1.088906 3.814131 3.757713 2.715374 0.000000 6 H 3.814819 1.088948 2.702425 3.751868 4.890683 7 C 2.559515 1.515242 2.845911 3.206823 3.541656 8 H 3.276352 2.129101 3.894737 4.284694 4.219638 9 H 3.328333 2.156828 2.807748 3.340643 4.215763 10 C 1.514692 2.559969 3.201138 2.850407 2.218969 11 H 2.156240 3.322132 3.325972 2.803005 2.506230 12 H 2.129532 3.284543 4.280669 3.900456 2.585855 13 C 1.382827 2.401797 3.169178 2.846860 2.135280 14 H 2.145729 3.378738 3.916277 3.449119 2.458554 15 C 2.402318 1.383627 2.841983 3.168500 3.385719 16 H 3.379184 2.146854 3.444350 3.913195 4.270406 17 H 3.705924 2.522108 1.081276 2.208623 4.488036 18 H 2.525653 3.700206 2.210947 1.080973 2.643582 19 O 3.879592 2.949344 1.390443 2.258837 4.563642 20 O 2.959760 3.866390 2.259061 1.388637 3.095754 21 C 3.906549 3.893132 2.257813 2.256647 4.289783 22 H 4.872776 4.860283 2.957093 2.954118 5.153961 23 H 4.153731 4.140219 3.044507 3.044304 4.524919 6 7 8 9 10 6 H 0.000000 7 C 2.218957 0.000000 8 H 2.586285 1.098643 0.000000 9 H 2.505157 1.098320 1.746945 0.000000 10 C 3.541562 1.557911 2.181301 2.204110 0.000000 11 H 4.209103 2.204490 2.900928 2.344534 1.098401 12 H 4.226216 2.181052 2.278965 2.893540 1.098763 13 C 3.385436 2.921084 3.491654 3.847040 2.518665 14 H 4.270392 4.007653 4.531813 4.926691 3.491589 15 C 2.135516 2.517476 2.998079 3.389176 2.923345 16 H 2.459490 3.490519 3.857356 4.291808 4.009918 17 H 2.641833 2.778210 3.759148 2.341569 3.447201 18 H 4.484239 3.452792 4.502089 3.438817 2.777441 19 O 3.081846 3.958036 4.911403 4.029061 4.387489 20 O 4.549770 4.386861 5.417601 4.651832 3.959619 21 C 4.273422 4.800712 5.795244 5.006180 4.802567 22 H 5.138828 5.702401 6.730829 5.760404 5.703361 23 H 4.507435 5.235433 6.130704 5.619162 5.238517 11 12 13 14 15 11 H 0.000000 12 H 1.746498 0.000000 13 C 3.387125 3.007371 0.000000 14 H 4.289923 3.866764 1.087308 0.000000 15 C 3.844074 3.503359 1.411298 2.167767 0.000000 16 H 4.923157 4.544619 2.167986 2.492396 1.087250 17 H 3.421380 4.496312 3.985574 4.847825 3.476764 18 H 2.334242 3.756003 3.473230 4.093463 3.981315 19 O 4.642084 5.422261 3.596120 4.062851 3.108262 20 O 4.024307 4.916361 3.107819 3.276721 3.586764 21 C 4.999453 5.801789 3.641811 3.777652 3.635862 22 H 5.752135 6.735400 4.723109 4.822380 4.717964 23 H 5.614526 6.140607 3.551981 3.421592 3.544994 16 17 18 19 20 16 H 0.000000 17 H 4.098201 0.000000 18 H 4.841970 2.687074 0.000000 19 O 3.275813 2.100087 3.253001 0.000000 20 O 4.049680 3.251201 2.099897 2.294762 0.000000 21 C 3.767643 3.190460 3.191614 1.421785 1.422737 22 H 4.813585 3.696431 3.697203 2.075170 2.075953 23 H 3.408989 4.021996 4.022289 2.067135 2.066671 21 22 23 21 C 0.000000 22 H 1.103030 0.000000 23 H 1.095702 1.802225 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 1.107491 1.367449 0.285010 2 6 0 1.092160 -1.365127 0.295318 3 6 0 -0.754984 -0.693143 -0.900037 4 6 0 -0.757202 0.689143 -0.906404 5 1 0 0.972314 2.446576 0.230900 6 1 0 0.950958 -2.444015 0.252052 7 6 0 2.082019 -0.786665 -0.695400 8 1 0 3.083881 -1.147386 -0.424899 9 1 0 1.890691 -1.186579 -1.700272 10 6 0 2.085008 0.771203 -0.706576 11 1 0 1.885361 1.157903 -1.715085 12 1 0 3.091382 1.131404 -0.452125 13 6 0 0.814325 0.712841 1.467275 14 1 0 0.378354 1.259182 2.300150 15 6 0 0.807551 -0.698425 1.473846 16 1 0 0.366554 -1.233160 2.311517 17 1 0 -0.445390 -1.346756 -1.703840 18 1 0 -0.441736 1.340309 -1.709503 19 8 0 -1.818511 -1.146425 -0.127524 20 8 0 -1.814524 1.148329 -0.132111 21 6 0 -2.552811 0.002451 0.275415 22 1 0 -3.544343 0.003089 -0.207843 23 1 0 -2.665089 0.005833 1.365344 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9401543 0.9974490 0.9283332 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5636637288 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002572 -0.000531 0.000988 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490424277 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114561 0.000107353 -0.000004569 2 6 0.000152789 -0.000000651 0.000285253 3 6 -0.000239811 -0.000062246 -0.000771806 4 6 0.000494193 0.000043041 -0.000420615 5 1 0.000017408 -0.000000439 0.000021529 6 1 -0.000088351 0.000024667 -0.000045389 7 6 -0.000320032 0.000057979 -0.000077950 8 1 0.000005873 -0.000021217 0.000038221 9 1 -0.000005273 0.000020938 0.000000799 10 6 -0.000096367 -0.000093199 -0.000060989 11 1 -0.000010387 -0.000023557 0.000010679 12 1 -0.000018531 0.000024957 0.000029952 13 6 0.000129937 0.000144371 -0.000006896 14 1 -0.000117482 -0.000001226 -0.000057792 15 6 0.000083051 -0.000226935 -0.000266986 16 1 -0.000154305 0.000007723 -0.000067438 17 1 0.000248977 0.000000697 0.000137777 18 1 0.000146821 -0.000031847 0.000028526 19 8 0.000076226 -0.000529205 0.000807048 20 8 -0.000461902 0.000421045 0.000784677 21 6 -0.000047654 0.000134623 0.000173361 22 1 0.000227941 0.000023434 -0.000316466 23 1 0.000091439 -0.000020308 -0.000220926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807048 RMS 0.000237160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601193 RMS 0.000112862 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03892 -0.00019 0.00031 0.00194 0.00411 Eigenvalues --- 0.01344 0.01440 0.01497 0.01599 0.02300 Eigenvalues --- 0.02369 0.02528 0.02832 0.03216 0.03483 Eigenvalues --- 0.03606 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05472 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07929 0.08524 0.09189 0.09482 Eigenvalues --- 0.09508 0.10037 0.10655 0.10965 0.11804 Eigenvalues --- 0.11872 0.12666 0.14567 0.18627 0.18988 Eigenvalues --- 0.23387 0.25511 0.25888 0.25955 0.28654 Eigenvalues --- 0.29603 0.29901 0.30413 0.31511 0.31905 Eigenvalues --- 0.32025 0.32719 0.33946 0.35263 0.35272 Eigenvalues --- 0.35974 0.36064 0.37394 0.38788 0.39094 Eigenvalues --- 0.41528 0.41657 0.43833 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D60 1 0.56184 0.56153 -0.17487 0.17478 -0.15275 D63 R9 D24 D47 D16 1 0.15213 -0.12436 0.11773 -0.11761 -0.11204 RFO step: Lambda0=3.014130424D-09 Lambda=-5.36671022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06128478 RMS(Int)= 0.02595880 Iteration 2 RMS(Cart)= 0.03486115 RMS(Int)= 0.00354017 Iteration 3 RMS(Cart)= 0.00169975 RMS(Int)= 0.00319559 Iteration 4 RMS(Cart)= 0.00000127 RMS(Int)= 0.00319559 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00319559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.37366 -0.00028 0.00000 -0.10587 -0.10608 4.26758 R2 2.05773 0.00000 0.00000 0.00047 0.00047 2.05821 R3 2.86235 -0.00005 0.00000 0.00284 0.00359 2.86594 R4 2.61316 -0.00006 0.00000 0.00434 0.00399 2.61715 R5 4.34735 -0.00028 0.00000 0.06851 0.06805 4.41540 R6 2.05781 -0.00001 0.00000 -0.00023 -0.00023 2.05759 R7 2.86339 -0.00014 0.00000 -0.00426 -0.00359 2.85980 R8 2.61468 -0.00025 0.00000 -0.00653 -0.00684 2.60784 R9 2.61217 0.00022 0.00000 0.00165 0.00131 2.61349 R10 2.04332 -0.00002 0.00000 -0.00079 -0.00079 2.04252 R11 2.62756 0.00029 0.00000 -0.00525 -0.00578 2.62178 R12 2.04274 0.00001 0.00000 0.00311 0.00311 2.04586 R13 2.62414 0.00060 0.00000 0.01837 0.01944 2.64358 R14 2.07613 0.00002 0.00000 0.00097 0.00097 2.07711 R15 2.07552 -0.00001 0.00000 0.00045 0.00045 2.07597 R16 2.94403 0.00001 0.00000 -0.00045 0.00137 2.94540 R17 2.07568 -0.00002 0.00000 -0.00013 -0.00013 2.07555 R18 2.07636 0.00000 0.00000 -0.00076 -0.00076 2.07560 R19 2.05471 0.00001 0.00000 -0.00118 -0.00118 2.05354 R20 2.66697 0.00020 0.00000 -0.00040 -0.00109 2.66588 R21 2.05460 0.00001 0.00000 -0.00036 -0.00036 2.05425 R22 2.68678 0.00016 0.00000 0.00232 0.00102 2.68780 R23 2.68858 -0.00002 0.00000 -0.01136 -0.01137 2.67721 R24 2.08442 -0.00005 0.00000 0.00852 0.00852 2.09295 R25 2.07058 -0.00023 0.00000 -0.00660 -0.00660 2.06398 A1 1.73640 0.00003 0.00000 0.00217 0.00238 1.73878 A2 1.63844 -0.00005 0.00000 0.02123 0.02033 1.65877 A3 1.70174 -0.00005 0.00000 0.00923 0.00997 1.71171 A4 2.02383 0.00004 0.00000 -0.00370 -0.00297 2.02086 A5 2.07750 0.00001 0.00000 -0.00387 -0.00452 2.07298 A6 2.10618 -0.00003 0.00000 -0.00586 -0.00654 2.09964 A7 1.73619 -0.00003 0.00000 -0.00081 -0.00052 1.73568 A8 1.64414 -0.00005 0.00000 -0.01027 -0.01122 1.63292 A9 1.70790 -0.00003 0.00000 -0.02990 -0.02914 1.67875 A10 2.02302 0.00003 0.00000 0.00332 0.00405 2.02707 A11 2.07667 0.00001 0.00000 0.00254 0.00162 2.07829 A12 2.10289 0.00001 0.00000 0.01190 0.01110 2.11399 A13 1.87107 -0.00001 0.00000 -0.02166 -0.02131 1.84976 A14 1.55059 -0.00004 0.00000 -0.03150 -0.03135 1.51925 A15 1.80312 -0.00024 0.00000 -0.03334 -0.02998 1.77314 A16 2.21619 0.00001 0.00000 0.02014 0.02010 2.23629 A17 1.90427 0.00009 0.00000 0.00335 -0.00371 1.90056 A18 2.02079 0.00005 0.00000 0.02569 0.02744 2.04823 A19 1.86440 0.00002 0.00000 0.02355 0.02344 1.88784 A20 1.54157 0.00000 0.00000 0.02716 0.02690 1.56847 A21 1.80237 -0.00014 0.00000 -0.02194 -0.01781 1.78455 A22 2.22098 -0.00003 0.00000 -0.01237 -0.01184 2.20914 A23 1.90638 0.00002 0.00000 -0.01293 -0.01815 1.88823 A24 2.02336 0.00007 0.00000 0.00808 0.01068 2.03404 A25 1.88535 -0.00005 0.00000 0.00273 0.00289 1.88824 A26 1.92346 0.00000 0.00000 -0.00065 -0.00051 1.92295 A27 1.96893 0.00006 0.00000 0.00030 -0.00018 1.96875 A28 1.83855 0.00002 0.00000 -0.00249 -0.00256 1.83599 A29 1.90534 -0.00002 0.00000 -0.00113 -0.00110 1.90424 A30 1.93679 -0.00002 0.00000 0.00109 0.00135 1.93813 A31 1.96893 0.00001 0.00000 -0.00039 -0.00077 1.96816 A32 1.92323 0.00000 0.00000 -0.00137 -0.00124 1.92199 A33 1.88646 -0.00003 0.00000 -0.00152 -0.00142 1.88504 A34 1.93723 0.00000 0.00000 -0.00147 -0.00124 1.93598 A35 1.90489 0.00001 0.00000 0.00248 0.00247 1.90736 A36 1.83764 0.00001 0.00000 0.00252 0.00247 1.84011 A37 2.09676 -0.00002 0.00000 0.00187 0.00162 2.09837 A38 2.06960 -0.00002 0.00000 -0.00551 -0.00505 2.06455 A39 2.09090 0.00003 0.00000 0.00101 0.00067 2.09157 A40 2.06791 0.00005 0.00000 0.00536 0.00590 2.07381 A41 2.09750 -0.00004 0.00000 -0.00207 -0.00233 2.09518 A42 2.09133 -0.00001 0.00000 -0.00196 -0.00231 2.08902 A43 1.86405 -0.00026 0.00000 -0.01952 -0.04246 1.82159 A44 1.86346 -0.00029 0.00000 -0.01510 -0.03480 1.82866 A45 1.87720 0.00042 0.00000 -0.00688 -0.02458 1.85261 A46 1.91831 -0.00017 0.00000 0.00487 0.00870 1.92701 A47 1.91487 -0.00015 0.00000 -0.01195 -0.00701 1.90786 A48 1.91825 -0.00019 0.00000 0.00511 0.00883 1.92708 A49 1.91306 -0.00014 0.00000 0.00119 0.00610 1.91915 A50 1.92165 0.00023 0.00000 0.00728 0.00701 1.92866 D1 -3.11313 0.00000 0.00000 0.01193 0.01347 -3.09965 D2 0.92563 0.00003 0.00000 0.01042 0.01023 0.93586 D3 -1.10362 -0.00003 0.00000 -0.00282 -0.00566 -1.10928 D4 1.12565 -0.00003 0.00000 0.01065 0.01145 1.13710 D5 -1.11878 -0.00001 0.00000 0.00914 0.00821 -1.11057 D6 3.13516 -0.00007 0.00000 -0.00410 -0.00769 3.12748 D7 -0.99748 0.00001 0.00000 0.01097 0.01215 -0.98533 D8 3.04128 0.00004 0.00000 0.00946 0.00891 3.05019 D9 1.01203 -0.00002 0.00000 -0.00378 -0.00698 1.00505 D10 -1.21875 0.00001 0.00000 0.01319 0.01293 -1.20582 D11 0.95713 0.00002 0.00000 0.00992 0.00979 0.96692 D12 2.95662 0.00002 0.00000 0.01136 0.01128 2.96790 D13 -3.00802 0.00000 0.00000 0.00049 0.00033 -3.00769 D14 -0.83214 0.00001 0.00000 -0.00278 -0.00281 -0.83495 D15 1.16735 0.00000 0.00000 -0.00134 -0.00132 1.16603 D16 0.54559 -0.00007 0.00000 0.03608 0.03591 0.58150 D17 2.72147 -0.00007 0.00000 0.03281 0.03277 2.75424 D18 -1.56223 -0.00007 0.00000 0.03425 0.03426 -1.52796 D19 -1.75017 0.00004 0.00000 0.02022 0.01967 -1.73050 D20 1.14830 -0.00001 0.00000 0.00822 0.00740 1.15569 D21 0.08703 0.00005 0.00000 0.02730 0.02724 0.11427 D22 2.98549 -0.00001 0.00000 0.01530 0.01497 3.00046 D23 2.80418 0.00013 0.00000 -0.00934 -0.00904 2.79514 D24 -0.58054 0.00007 0.00000 -0.02134 -0.02132 -0.60186 D25 3.10711 -0.00001 0.00000 0.01407 0.01258 3.11969 D26 -0.93199 -0.00001 0.00000 0.01886 0.01873 -0.91326 D27 1.09694 0.00000 0.00000 0.03424 0.03758 1.13453 D28 -1.13125 0.00001 0.00000 0.01503 0.01416 -1.11709 D29 1.11283 0.00000 0.00000 0.01982 0.02031 1.13314 D30 -3.14142 0.00002 0.00000 0.03520 0.03917 -3.10226 D31 0.99069 0.00000 0.00000 0.01997 0.01885 1.00954 D32 -3.04842 0.00000 0.00000 0.02476 0.02500 -3.02342 D33 -1.01948 0.00001 0.00000 0.04014 0.04386 -0.97563 D34 -2.96341 0.00001 0.00000 0.00673 0.00672 -2.95669 D35 -0.96333 0.00000 0.00000 0.00493 0.00500 -0.95833 D36 1.21214 0.00003 0.00000 0.00609 0.00625 1.21839 D37 -1.17159 -0.00005 0.00000 0.00114 0.00108 -1.17050 D38 0.82849 -0.00006 0.00000 -0.00066 -0.00064 0.82785 D39 3.00397 -0.00003 0.00000 0.00050 0.00061 3.00457 D40 1.54529 0.00007 0.00000 0.04591 0.04600 1.59130 D41 -2.73782 0.00007 0.00000 0.04412 0.04429 -2.69353 D42 -0.56234 0.00009 0.00000 0.04527 0.04553 -0.51681 D43 -1.14980 -0.00003 0.00000 -0.00322 -0.00218 -1.15198 D44 1.74641 -0.00007 0.00000 0.00260 0.00333 1.74974 D45 -2.99028 0.00002 0.00000 0.01532 0.01568 -2.97460 D46 -0.09407 -0.00001 0.00000 0.02114 0.02119 -0.07288 D47 0.58885 -0.00011 0.00000 -0.03109 -0.03120 0.55765 D48 -2.79813 -0.00015 0.00000 -0.02527 -0.02569 -2.82382 D49 0.00396 0.00001 0.00000 -0.01799 -0.01799 -0.01403 D50 1.76753 0.00002 0.00000 0.03230 0.03202 1.79955 D51 -1.93444 0.00015 0.00000 0.00171 -0.00028 -1.93472 D52 -1.77500 0.00006 0.00000 0.03270 0.03283 -1.74217 D53 -0.01143 0.00007 0.00000 0.08299 0.08284 0.07141 D54 2.56978 0.00020 0.00000 0.05240 0.05054 2.62032 D55 1.94553 -0.00023 0.00000 -0.06565 -0.06410 1.88142 D56 -2.57409 -0.00022 0.00000 -0.01536 -0.01409 -2.58818 D57 0.00713 -0.00008 0.00000 -0.04595 -0.04639 -0.03927 D58 2.05894 0.00005 0.00000 0.21014 0.20694 2.26588 D59 0.07267 0.00013 0.00000 0.24947 0.24629 0.31897 D60 -2.56209 -0.00010 0.00000 0.16440 0.16251 -2.39958 D61 -2.06308 0.00003 0.00000 -0.18801 -0.18572 -2.24880 D62 -0.08387 0.00000 0.00000 -0.17713 -0.17484 -0.25871 D63 2.56796 0.00008 0.00000 -0.21023 -0.21033 2.35763 D64 0.00982 -0.00002 0.00000 -0.04519 -0.04514 -0.03533 D65 -2.15840 -0.00003 0.00000 -0.04196 -0.04198 -2.20038 D66 2.10708 -0.00004 0.00000 -0.04565 -0.04573 2.06135 D67 -2.08636 0.00002 0.00000 -0.04805 -0.04791 -2.13428 D68 2.02861 0.00001 0.00000 -0.04482 -0.04475 1.98385 D69 0.01090 -0.00001 0.00000 -0.04851 -0.04850 -0.03760 D70 2.17799 0.00002 0.00000 -0.04498 -0.04492 2.13308 D71 0.00978 0.00001 0.00000 -0.04174 -0.04176 -0.03198 D72 -2.00792 -0.00001 0.00000 -0.04544 -0.04550 -2.05343 D73 -0.00224 0.00003 0.00000 0.02003 0.02002 0.01778 D74 -2.89934 0.00006 0.00000 0.01425 0.01453 -2.88481 D75 2.89706 -0.00003 0.00000 0.00820 0.00793 2.90499 D76 -0.00004 0.00001 0.00000 0.00242 0.00245 0.00241 D77 -0.12320 -0.00017 0.00000 -0.35590 -0.35413 -0.47732 D78 1.96479 -0.00025 0.00000 -0.35106 -0.35329 1.61150 D79 -2.20298 -0.00017 0.00000 -0.34657 -0.34354 -2.54652 D80 0.12742 0.00012 0.00000 0.32870 0.32716 0.45458 D81 -1.96060 0.00018 0.00000 0.32402 0.32640 -1.63420 D82 2.20836 0.00011 0.00000 0.31099 0.30794 2.51630 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.624900 0.001800 NO RMS Displacement 0.092414 0.001200 NO Predicted change in Energy=-5.295205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097208 1.356920 0.353947 2 6 0 1.144714 -1.375071 0.370327 3 6 0 -0.737734 -0.689237 -0.831912 4 6 0 -0.710602 0.693481 -0.825720 5 1 0 0.958648 2.436245 0.307892 6 1 0 1.006370 -2.453847 0.318872 7 6 0 2.115039 -0.778966 -0.626334 8 1 0 3.124444 -1.136371 -0.378315 9 1 0 1.911044 -1.168276 -1.633135 10 6 0 2.109119 0.779634 -0.617043 11 1 0 1.934246 1.177234 -1.625839 12 1 0 3.103857 1.144422 -0.327524 13 6 0 0.809706 0.697812 1.537573 14 1 0 0.353430 1.233908 2.365402 15 6 0 0.824794 -0.712829 1.538019 16 1 0 0.377247 -1.255847 2.366593 17 1 0 -0.412728 -1.359614 -1.614993 18 1 0 -0.409990 1.336470 -1.643194 19 8 0 -1.767229 -1.122073 -0.008729 20 8 0 -1.767464 1.147384 -0.029480 21 6 0 -2.605841 0.017498 0.136580 22 1 0 -3.402629 0.011290 -0.632665 23 1 0 -3.041164 0.020253 1.138285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732453 0.000000 3 C 2.993332 2.336527 0.000000 4 C 2.258306 3.025166 1.382998 0.000000 5 H 1.089156 3.816365 3.734367 2.666214 0.000000 6 H 3.812011 1.088828 2.734968 3.763476 4.890337 7 C 2.561043 1.513341 2.861579 3.192508 3.542259 8 H 3.295815 2.129969 3.914345 4.272716 4.233809 9 H 3.314731 2.154967 2.808463 3.315281 4.203239 10 C 1.516590 2.558852 3.210658 2.828745 2.218885 11 H 2.156959 3.335011 3.354626 2.805251 2.505237 12 H 2.129835 3.266967 4.286553 3.873196 2.583502 13 C 1.384938 2.402403 3.151656 2.810073 2.134583 14 H 2.148090 3.378347 3.887408 3.406975 2.458708 15 C 2.400020 1.380007 2.838772 3.149985 3.383458 16 H 3.375743 2.142032 3.434337 3.895402 4.267062 17 H 3.679156 2.523363 1.080856 2.219658 4.470649 18 H 2.502126 3.718040 2.206599 1.082620 2.624769 19 O 3.805515 2.947390 1.387385 2.253923 4.493582 20 O 2.897804 3.873423 2.253312 1.398922 3.034249 21 C 3.943840 4.007562 2.219747 2.230449 4.311063 22 H 4.799235 4.858634 2.762626 2.783822 5.077971 23 H 4.419048 4.478645 3.113011 3.121228 4.746057 6 7 8 9 10 6 H 0.000000 7 C 2.219862 0.000000 8 H 2.589990 1.099158 0.000000 9 H 2.506284 1.098556 1.745833 0.000000 10 C 3.542230 1.558639 2.181502 2.205908 0.000000 11 H 4.222275 2.204182 2.885422 2.345637 1.098334 12 H 4.214833 2.183224 2.281451 2.911356 1.098360 13 C 3.384800 2.926989 3.520351 3.840394 2.517448 14 H 4.267804 4.013155 4.563411 4.917820 3.490528 15 C 2.133175 2.520621 3.023262 3.382838 2.919114 16 H 2.454417 3.493558 3.885342 4.284627 4.005577 17 H 2.636478 2.775645 3.753770 2.331707 3.454273 18 H 4.496918 3.447441 4.495229 3.414828 2.776502 19 O 3.094155 3.946032 4.905635 4.021259 4.360345 20 O 4.558987 4.375031 5.409989 4.633078 3.938067 21 C 4.380507 4.848000 5.867938 4.994017 4.835251 22 H 5.140194 5.573976 6.632081 5.534206 5.565067 23 H 4.814056 5.508090 6.453880 5.798080 5.493929 11 12 13 14 15 11 H 0.000000 12 H 1.747767 0.000000 13 C 3.391403 2.990180 0.000000 14 H 4.293273 3.850287 1.086686 0.000000 15 C 3.848795 3.481919 1.410722 2.167148 0.000000 16 H 4.927844 4.522606 2.165890 2.489870 1.087061 17 H 3.456010 4.504902 3.958033 4.812161 3.448373 18 H 2.349702 3.756992 3.465952 4.081932 3.980506 19 O 4.647879 5.382017 3.513350 3.960345 3.046062 20 O 4.031366 4.880431 3.049520 3.200177 3.554890 21 C 5.006346 5.838322 3.753874 3.899306 3.777124 22 H 5.552302 6.611464 4.788007 4.958949 4.807007 23 H 5.808071 6.416668 3.930358 3.808154 3.955101 16 17 18 19 20 16 H 0.000000 17 H 4.060524 0.000000 18 H 4.839240 2.696233 0.000000 19 O 3.202941 2.114517 3.249308 0.000000 20 O 4.014532 3.261012 2.117206 2.269551 0.000000 21 C 3.936138 3.126370 3.119142 1.422324 1.416719 22 H 4.988853 3.432762 3.425370 2.085267 2.080458 23 H 3.850026 4.048857 4.048719 2.059965 2.063107 21 22 23 21 C 0.000000 22 H 1.107541 0.000000 23 H 1.092211 1.807485 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 1.071341 1.360067 0.304363 2 6 0 1.147610 -1.370922 0.257678 3 6 0 -0.769181 -0.678874 -0.885273 4 6 0 -0.756288 0.703571 -0.848341 5 1 0 0.920540 2.438576 0.285987 6 1 0 1.019333 -2.449719 0.184948 7 6 0 2.088364 -0.742051 -0.747163 8 1 0 3.106898 -1.093892 -0.530494 9 1 0 1.865184 -1.110876 -1.757601 10 6 0 2.066459 0.815791 -0.702388 11 1 0 1.864166 1.233994 -1.697637 12 1 0 3.063784 1.184827 -0.427524 13 6 0 0.818171 0.671469 1.479008 14 1 0 0.375625 1.183843 2.329015 15 6 0 0.847928 -0.738578 1.447111 16 1 0 0.425343 -1.304904 2.273186 17 1 0 -0.455431 -1.327925 -1.690595 18 1 0 -0.481373 1.367983 -1.657690 19 8 0 -1.774797 -1.141281 -0.048761 20 8 0 -1.799104 1.127932 -0.018018 21 6 0 -2.621623 -0.014479 0.141525 22 1 0 -3.435890 -0.012122 -0.609216 23 1 0 -3.033655 -0.038952 1.152740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9674908 0.9965819 0.9245374 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5100677698 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.013483 -0.000686 -0.005441 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490047581 A.U. after 12 cycles NFock= 12 Conv=0.95D-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 0.000656797 -0.000096622 0.000583669 2 6 -0.000852099 -0.000567015 -0.001178238 3 6 0.005207875 -0.001455692 0.000223530 4 6 -0.000854818 0.001631407 -0.001426389 5 1 -0.000231886 -0.000085537 -0.000248521 6 1 0.000448896 -0.000071172 0.000120205 7 6 0.000555079 0.000496239 -0.000011715 8 1 -0.000166785 -0.000006710 0.000018294 9 1 -0.000094224 0.000116684 0.000109514 10 6 -0.000866530 -0.000295039 -0.000053127 11 1 0.000034096 -0.000101450 0.000044140 12 1 -0.000011854 -0.000034529 0.000135228 13 6 -0.000000687 0.000310948 -0.000557396 14 1 -0.000234676 -0.000026367 -0.000056489 15 6 0.000323536 0.000197611 0.001291485 16 1 -0.000023114 -0.000000629 -0.000014297 17 1 -0.000279025 0.000111450 -0.000382016 18 1 0.000329732 0.000148571 0.000247987 19 8 -0.006321396 -0.001268623 -0.001183127 20 8 -0.001651177 0.001968689 -0.000889099 21 6 0.001425386 -0.001065237 0.002601512 22 1 0.001976381 -0.000340476 0.000121975 23 1 0.000630495 0.000433501 0.000502875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006321396 RMS 0.001249048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370319 RMS 0.000540043 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03889 0.00030 0.00159 0.00273 0.00423 Eigenvalues --- 0.01344 0.01441 0.01498 0.01599 0.02299 Eigenvalues --- 0.02371 0.02527 0.02832 0.03216 0.03492 Eigenvalues --- 0.03607 0.04079 0.04362 0.04638 0.05186 Eigenvalues --- 0.05187 0.05469 0.07197 0.07202 0.07503 Eigenvalues --- 0.07547 0.07929 0.08523 0.09184 0.09379 Eigenvalues --- 0.09511 0.09993 0.10655 0.10957 0.11801 Eigenvalues --- 0.11869 0.12560 0.14557 0.18552 0.18957 Eigenvalues --- 0.22751 0.25289 0.25519 0.25884 0.28504 Eigenvalues --- 0.28653 0.29881 0.30408 0.31507 0.31805 Eigenvalues --- 0.31907 0.32727 0.33948 0.35259 0.35268 Eigenvalues --- 0.35973 0.36063 0.36965 0.38785 0.39041 Eigenvalues --- 0.41447 0.41519 0.43828 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D63 1 0.56410 0.55949 0.17567 -0.17409 0.15693 D60 R9 D24 D47 D52 1 -0.15361 -0.12363 0.11781 -0.11770 0.11244 RFO step: Lambda0=9.248890008D-06 Lambda=-1.36221282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04883351 RMS(Int)= 0.00280635 Iteration 2 RMS(Cart)= 0.00341632 RMS(Int)= 0.00092004 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00092003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26758 -0.00031 0.00000 0.07595 0.07591 4.34349 R2 2.05821 -0.00004 0.00000 -0.00051 -0.00051 2.05770 R3 2.86594 -0.00037 0.00000 -0.00400 -0.00376 2.86218 R4 2.61715 -0.00019 0.00000 -0.00397 -0.00411 2.61305 R5 4.41540 -0.00024 0.00000 -0.05409 -0.05424 4.36116 R6 2.05759 0.00001 0.00000 0.00018 0.00018 2.05776 R7 2.85980 0.00010 0.00000 0.00213 0.00231 2.86211 R8 2.60784 0.00109 0.00000 0.00533 0.00524 2.61308 R9 2.61349 0.00189 0.00000 0.00123 0.00116 2.61465 R10 2.04252 0.00012 0.00000 0.00078 0.00078 2.04330 R11 2.62178 0.00337 0.00000 0.01276 0.01249 2.63426 R12 2.04586 -0.00001 0.00000 -0.00217 -0.00217 2.04368 R13 2.64358 0.00075 0.00000 -0.01068 -0.01025 2.63333 R14 2.07711 -0.00015 0.00000 -0.00087 -0.00087 2.07624 R15 2.07597 -0.00012 0.00000 -0.00032 -0.00032 2.07565 R16 2.94540 -0.00018 0.00000 -0.00274 -0.00219 2.94321 R17 2.07555 -0.00008 0.00000 -0.00025 -0.00025 2.07530 R18 2.07560 0.00001 0.00000 0.00075 0.00075 2.07635 R19 2.05354 0.00004 0.00000 0.00076 0.00076 2.05429 R20 2.66588 0.00041 0.00000 0.00213 0.00190 2.66778 R21 2.05425 0.00000 0.00000 0.00005 0.00005 2.05430 R22 2.68780 -0.00114 0.00000 -0.00371 -0.00418 2.68362 R23 2.67721 0.00038 0.00000 0.00885 0.00893 2.68614 R24 2.09295 -0.00150 0.00000 -0.00656 -0.00656 2.08639 R25 2.06398 0.00021 0.00000 0.00300 0.00300 2.06698 A1 1.73878 -0.00025 0.00000 -0.00424 -0.00418 1.73460 A2 1.65877 -0.00011 0.00000 -0.01118 -0.01143 1.64734 A3 1.71171 0.00020 0.00000 -0.01065 -0.01040 1.70131 A4 2.02086 0.00010 0.00000 0.00280 0.00295 2.02381 A5 2.07298 0.00008 0.00000 0.00450 0.00424 2.07722 A6 2.09964 -0.00011 0.00000 0.00436 0.00409 2.10373 A7 1.73568 0.00016 0.00000 0.00190 0.00198 1.73766 A8 1.63292 -0.00010 0.00000 0.00605 0.00577 1.63870 A9 1.67875 0.00009 0.00000 0.01780 0.01802 1.69677 A10 2.02707 0.00014 0.00000 -0.00408 -0.00388 2.02319 A11 2.07829 0.00012 0.00000 -0.00024 -0.00058 2.07770 A12 2.11399 -0.00032 0.00000 -0.00564 -0.00589 2.10811 A13 1.84976 0.00003 0.00000 0.01685 0.01700 1.86676 A14 1.51925 0.00035 0.00000 0.02274 0.02287 1.54212 A15 1.77314 0.00057 0.00000 0.01704 0.01781 1.79095 A16 2.23629 -0.00024 0.00000 -0.01325 -0.01356 2.22273 A17 1.90056 -0.00044 0.00000 0.00277 0.00052 1.90107 A18 2.04823 0.00027 0.00000 -0.01715 -0.01681 2.03142 A19 1.88784 -0.00024 0.00000 -0.01818 -0.01825 1.86959 A20 1.56847 0.00015 0.00000 -0.02017 -0.02020 1.54827 A21 1.78455 -0.00026 0.00000 -0.00144 -0.00009 1.78446 A22 2.20914 -0.00010 0.00000 0.01079 0.01069 2.21983 A23 1.88823 0.00031 0.00000 0.01568 0.01406 1.90229 A24 2.03404 -0.00004 0.00000 -0.00328 -0.00292 2.03112 A25 1.88824 -0.00005 0.00000 -0.00124 -0.00121 1.88702 A26 1.92295 -0.00003 0.00000 -0.00109 -0.00105 1.92190 A27 1.96875 0.00005 0.00000 0.00062 0.00051 1.96925 A28 1.83599 0.00005 0.00000 0.00171 0.00169 1.83768 A29 1.90424 0.00001 0.00000 0.00140 0.00140 1.90564 A30 1.93813 -0.00002 0.00000 -0.00128 -0.00122 1.93691 A31 1.96816 0.00040 0.00000 0.00146 0.00142 1.96958 A32 1.92199 -0.00004 0.00000 0.00192 0.00193 1.92392 A33 1.88504 -0.00019 0.00000 -0.00081 -0.00079 1.88424 A34 1.93598 -0.00014 0.00000 0.00038 0.00043 1.93641 A35 1.90736 -0.00015 0.00000 -0.00199 -0.00202 1.90534 A36 1.84011 0.00010 0.00000 -0.00124 -0.00124 1.83887 A37 2.09837 -0.00010 0.00000 -0.00125 -0.00132 2.09705 A38 2.06455 0.00024 0.00000 0.00393 0.00406 2.06861 A39 2.09157 -0.00012 0.00000 -0.00140 -0.00149 2.09008 A40 2.07381 -0.00023 0.00000 -0.00450 -0.00433 2.06948 A41 2.09518 0.00008 0.00000 0.00108 0.00098 2.09615 A42 2.08902 0.00013 0.00000 0.00142 0.00129 2.09031 A43 1.82159 -0.00068 0.00000 0.03460 0.02768 1.84927 A44 1.82866 -0.00052 0.00000 0.02497 0.01957 1.84824 A45 1.85261 0.00214 0.00000 0.02583 0.02083 1.87344 A46 1.92701 -0.00157 0.00000 -0.01390 -0.01268 1.91433 A47 1.90786 0.00005 0.00000 0.00615 0.00743 1.91529 A48 1.92708 -0.00124 0.00000 -0.01228 -0.01111 1.91596 A49 1.91915 -0.00042 0.00000 -0.00785 -0.00664 1.91252 A50 1.92866 0.00106 0.00000 0.00286 0.00274 1.93140 D1 -3.09965 -0.00012 0.00000 -0.00768 -0.00722 -3.10687 D2 0.93586 -0.00001 0.00000 -0.00619 -0.00632 0.92954 D3 -1.10928 0.00002 0.00000 0.00224 0.00147 -1.10780 D4 1.13710 -0.00015 0.00000 -0.00714 -0.00687 1.13023 D5 -1.11057 -0.00004 0.00000 -0.00565 -0.00597 -1.11654 D6 3.12748 -0.00001 0.00000 0.00278 0.00183 3.12930 D7 -0.98533 -0.00005 0.00000 -0.00712 -0.00677 -0.99209 D8 3.05019 0.00006 0.00000 -0.00563 -0.00587 3.04432 D9 1.00505 0.00009 0.00000 0.00280 0.00193 1.00698 D10 -1.20582 -0.00023 0.00000 0.00099 0.00089 -1.20493 D11 0.96692 -0.00015 0.00000 0.00402 0.00397 0.97089 D12 2.96790 -0.00016 0.00000 0.00311 0.00307 2.97097 D13 -3.00769 0.00008 0.00000 0.01098 0.01094 -2.99675 D14 -0.83495 0.00016 0.00000 0.01402 0.01402 -0.82093 D15 1.16603 0.00016 0.00000 0.01311 0.01312 1.17915 D16 0.58150 -0.00009 0.00000 -0.01752 -0.01756 0.56394 D17 2.75424 -0.00001 0.00000 -0.01448 -0.01448 2.73976 D18 -1.52796 -0.00001 0.00000 -0.01539 -0.01539 -1.54335 D19 -1.73050 0.00013 0.00000 -0.00643 -0.00657 -1.73707 D20 1.15569 0.00019 0.00000 -0.00104 -0.00126 1.15444 D21 0.11427 -0.00002 0.00000 -0.01657 -0.01660 0.09766 D22 3.00046 0.00004 0.00000 -0.01119 -0.01129 2.98917 D23 2.79514 0.00016 0.00000 0.01234 0.01243 2.80757 D24 -0.60186 0.00022 0.00000 0.01772 0.01775 -0.58411 D25 3.11969 0.00006 0.00000 -0.00408 -0.00456 3.11513 D26 -0.91326 -0.00007 0.00000 -0.00782 -0.00782 -0.92108 D27 1.13453 0.00030 0.00000 -0.01988 -0.01886 1.11566 D28 -1.11709 0.00020 0.00000 -0.00664 -0.00695 -1.12404 D29 1.13314 0.00007 0.00000 -0.01039 -0.01021 1.12293 D30 -3.10226 0.00044 0.00000 -0.02245 -0.02125 -3.12351 D31 1.00954 -0.00012 0.00000 -0.00886 -0.00922 1.00032 D32 -3.02342 -0.00026 0.00000 -0.01261 -0.01248 -3.03590 D33 -0.97563 0.00012 0.00000 -0.02467 -0.02352 -0.99915 D34 -2.95669 -0.00001 0.00000 0.00594 0.00594 -2.95074 D35 -0.95833 0.00000 0.00000 0.00671 0.00673 -0.95160 D36 1.21839 -0.00002 0.00000 0.00465 0.00470 1.22308 D37 -1.17050 0.00014 0.00000 0.01050 0.01047 -1.16003 D38 0.82785 0.00015 0.00000 0.01127 0.01125 0.83911 D39 3.00457 0.00013 0.00000 0.00921 0.00922 3.01380 D40 1.59130 -0.00001 0.00000 -0.01790 -0.01787 1.57343 D41 -2.69353 0.00001 0.00000 -0.01713 -0.01708 -2.71062 D42 -0.51681 -0.00001 0.00000 -0.01919 -0.01911 -0.53593 D43 -1.15198 0.00015 0.00000 0.00175 0.00205 -1.14993 D44 1.74974 0.00007 0.00000 -0.00746 -0.00724 1.74250 D45 -2.97460 -0.00012 0.00000 -0.01113 -0.01104 -2.98564 D46 -0.07288 -0.00020 0.00000 -0.02034 -0.02033 -0.09321 D47 0.55765 0.00002 0.00000 0.01894 0.01891 0.57656 D48 -2.82382 -0.00005 0.00000 0.00973 0.00962 -2.81420 D49 -0.01403 -0.00003 0.00000 0.00899 0.00899 -0.00504 D50 1.79955 -0.00008 0.00000 -0.02800 -0.02825 1.77130 D51 -1.93472 0.00023 0.00000 0.01182 0.01126 -1.92346 D52 -1.74217 -0.00043 0.00000 -0.03009 -0.02994 -1.77211 D53 0.07141 -0.00048 0.00000 -0.06707 -0.06718 0.00423 D54 2.62032 -0.00017 0.00000 -0.02725 -0.02767 2.59265 D55 1.88142 0.00044 0.00000 0.03721 0.03751 1.91894 D56 -2.58818 0.00039 0.00000 0.00023 0.00027 -2.58791 D57 -0.03927 0.00070 0.00000 0.04005 0.03978 0.00052 D58 2.26588 -0.00143 0.00000 -0.11108 -0.11186 2.15402 D59 0.31897 -0.00156 0.00000 -0.13851 -0.13927 0.17970 D60 -2.39958 -0.00066 0.00000 -0.07990 -0.08047 -2.48004 D61 -2.24880 0.00087 0.00000 0.09315 0.09356 -2.15524 D62 -0.25871 0.00060 0.00000 0.07814 0.07842 -0.18028 D63 2.35763 0.00084 0.00000 0.11800 0.11758 2.47520 D64 -0.03533 0.00008 0.00000 0.01759 0.01759 -0.01774 D65 -2.20038 -0.00006 0.00000 0.01368 0.01366 -2.18672 D66 2.06135 -0.00001 0.00000 0.01614 0.01612 2.07747 D67 -2.13428 0.00011 0.00000 0.01780 0.01783 -2.11645 D68 1.98385 -0.00003 0.00000 0.01389 0.01390 1.99775 D69 -0.03760 0.00002 0.00000 0.01635 0.01636 -0.02124 D70 2.13308 0.00006 0.00000 0.01563 0.01565 2.14872 D71 -0.03198 -0.00008 0.00000 0.01172 0.01172 -0.02026 D72 -2.05343 -0.00004 0.00000 0.01419 0.01417 -2.03926 D73 0.01778 -0.00016 0.00000 -0.01892 -0.01892 -0.00115 D74 -2.88481 -0.00008 0.00000 -0.00971 -0.00962 -2.89443 D75 2.90499 -0.00010 0.00000 -0.01354 -0.01361 2.89139 D76 0.00241 -0.00002 0.00000 -0.00432 -0.00431 -0.00190 D77 -0.47732 0.00136 0.00000 0.18720 0.18759 -0.28973 D78 1.61150 0.00029 0.00000 0.18024 0.17954 1.79104 D79 -2.54652 0.00064 0.00000 0.17889 0.17962 -2.36690 D80 0.45458 -0.00081 0.00000 -0.16441 -0.16466 0.28992 D81 -1.63420 0.00048 0.00000 -0.15639 -0.15560 -1.78980 D82 2.51630 0.00025 0.00000 -0.14660 -0.14743 2.36887 Item Value Threshold Converged? Maximum Force 0.003370 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.315874 0.001800 NO RMS Displacement 0.048571 0.001200 NO Predicted change in Energy=-8.613672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103204 1.365574 0.357178 2 6 0 1.113852 -1.367753 0.360508 3 6 0 -0.717911 -0.694510 -0.871339 4 6 0 -0.715604 0.689096 -0.874608 5 1 0 0.962955 2.444048 0.303314 6 1 0 0.979915 -2.447158 0.308581 7 6 0 2.114034 -0.777221 -0.611506 8 1 0 3.113423 -1.142083 -0.337212 9 1 0 1.931774 -1.164593 -1.623028 10 6 0 2.117667 0.780231 -0.603160 11 1 0 1.957723 1.178663 -1.613959 12 1 0 3.112801 1.137078 -0.303767 13 6 0 0.782607 0.705218 1.529008 14 1 0 0.312408 1.243557 2.348069 15 6 0 0.788876 -0.706493 1.530640 16 1 0 0.325087 -1.247299 2.351731 17 1 0 -0.388361 -1.352963 -1.663159 18 1 0 -0.386446 1.340325 -1.672814 19 8 0 -1.786901 -1.142979 -0.097162 20 8 0 -1.781861 1.146221 -0.102620 21 6 0 -2.580160 0.003202 0.174371 22 1 0 -3.470587 0.002334 -0.478403 23 1 0 -2.874010 0.007920 1.227948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.733350 0.000000 3 C 3.011587 2.307826 0.000000 4 C 2.298474 3.017126 1.383611 0.000000 5 H 1.088888 3.815215 3.749089 2.699059 0.000000 6 H 3.815034 1.088922 2.710462 3.756436 4.891239 7 C 2.559628 1.514563 2.845042 3.197837 3.540967 8 H 3.288085 2.129794 3.894192 4.278254 4.230262 9 H 3.318055 2.155153 2.794073 3.317364 4.203771 10 C 1.514599 2.559323 3.207379 2.847704 2.218860 11 H 2.156507 3.330897 3.349519 2.816557 2.503337 12 H 2.127801 3.272802 4.283830 3.896567 2.588156 13 C 1.382764 2.402566 3.157919 2.832360 2.135037 14 H 2.145668 3.378113 3.896440 3.427810 2.458742 15 C 2.401931 1.382782 2.835499 3.161701 3.385638 16 H 3.377989 2.145141 3.432433 3.904091 4.269535 17 H 3.700942 2.520336 1.081269 2.213347 4.484458 18 H 2.518047 3.703914 2.211964 1.081470 2.635179 19 O 3.853825 2.945226 1.393992 2.260220 4.537494 20 O 2.929698 3.862604 2.260799 1.393497 3.063194 21 C 3.931494 3.944603 2.246838 2.246637 4.304419 22 H 4.845222 4.857777 2.866569 2.866801 5.121459 23 H 4.291817 4.306736 3.090174 3.089249 4.638100 6 7 8 9 10 6 H 0.000000 7 C 2.218440 0.000000 8 H 2.583046 1.098699 0.000000 9 H 2.506416 1.098386 1.746460 0.000000 10 C 3.541439 1.557478 2.181180 2.203866 0.000000 11 H 4.218869 2.203368 2.889911 2.343417 1.098202 12 H 4.215557 2.181004 2.279406 2.903956 1.098757 13 C 3.386126 2.924401 3.511125 3.840847 2.516774 14 H 4.269245 4.011045 4.554964 4.918449 3.490470 15 C 2.135378 2.519888 3.013657 3.385512 2.920468 16 H 2.458235 3.493147 3.875087 4.288005 4.006943 17 H 2.637651 2.774786 3.750346 2.328116 3.457498 18 H 4.487527 3.444238 4.493914 3.413391 2.780008 19 O 3.085577 3.951661 4.906200 4.019612 4.381828 20 O 4.550700 4.374539 5.408805 4.630615 3.948520 21 C 4.323935 4.823082 5.830118 4.995192 4.824718 22 H 5.140655 5.640338 6.684221 5.644236 5.643516 23 H 4.661050 5.374070 6.294568 5.709502 5.372733 11 12 13 14 15 11 H 0.000000 12 H 1.747151 0.000000 13 C 3.388700 2.995892 0.000000 14 H 4.290564 3.858208 1.087086 0.000000 15 C 3.848184 3.487754 1.411726 2.167465 0.000000 16 H 4.927219 4.528606 2.167607 2.490891 1.087088 17 H 3.451907 4.506261 3.974570 4.829383 3.464703 18 H 2.350473 3.763020 3.467233 4.082310 3.979066 19 O 4.659711 5.408181 3.558459 4.010212 3.078131 20 O 4.033570 4.898802 3.071349 3.225106 3.564937 21 C 5.017192 5.824439 3.692705 3.824969 3.700478 22 H 5.669196 6.682749 4.755355 4.882686 4.762533 23 H 5.726493 6.281962 3.734663 3.596488 3.744162 16 17 18 19 20 16 H 0.000000 17 H 4.079156 0.000000 18 H 4.837255 2.693306 0.000000 19 O 3.235499 2.110061 3.257415 0.000000 20 O 4.023929 3.259302 2.109591 2.289212 0.000000 21 C 3.839936 3.165389 3.164234 1.420112 1.421442 22 H 4.896773 3.569397 3.567740 2.071687 2.074002 23 H 3.615617 4.048328 4.046937 2.064532 2.063717 21 22 23 21 C 0.000000 22 H 1.104072 0.000000 23 H 1.093798 1.807642 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 1.097779 1.366046 0.288208 2 6 0 1.111344 -1.367269 0.286059 3 6 0 -0.756955 -0.693734 -0.889470 4 6 0 -0.756175 0.689877 -0.890195 5 1 0 0.954877 2.444465 0.240576 6 1 0 0.977036 -2.446721 0.236102 7 6 0 2.081551 -0.773845 -0.714166 8 1 0 3.089035 -1.138128 -0.470417 9 1 0 1.869675 -1.159537 -1.720547 10 6 0 2.083823 0.783591 -0.702991 11 1 0 1.893463 1.183725 -1.707830 12 1 0 3.087055 1.140965 -0.432665 13 6 0 0.812873 0.703168 1.467808 14 1 0 0.366698 1.239473 2.301511 15 6 0 0.820646 -0.708536 1.466588 16 1 0 0.382051 -1.251370 2.300091 17 1 0 -0.450432 -1.350357 -1.691987 18 1 0 -0.451585 1.342945 -1.696609 19 8 0 -1.801973 -1.144801 -0.084679 20 8 0 -1.799461 1.144408 -0.085962 21 6 0 -2.587985 0.000009 0.212499 22 1 0 -3.497439 -0.000615 -0.413495 23 1 0 -2.850361 0.002452 1.274359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9519127 0.9974684 0.9261785 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8536491391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.010352 0.001168 0.004068 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490575057 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000112510 0.000004843 0.000121392 2 6 -0.000135409 0.000139908 0.000151923 3 6 -0.001212506 0.000378676 0.000392677 4 6 -0.000298104 -0.000346361 0.000138193 5 1 -0.000026427 0.000008655 0.000013759 6 1 -0.000029016 0.000003134 0.000056940 7 6 -0.000033662 -0.000070252 0.000012338 8 1 0.000005819 -0.000009785 0.000028882 9 1 0.000041423 -0.000008154 -0.000015502 10 6 0.000057552 0.000039796 0.000002159 11 1 -0.000046603 0.000020868 -0.000011983 12 1 0.000002938 0.000008590 -0.000068170 13 6 -0.000127650 -0.000062382 0.000014310 14 1 0.000001940 -0.000007643 -0.000001621 15 6 0.000057962 -0.000022978 -0.000281869 16 1 0.000005706 0.000002778 0.000014900 17 1 -0.000017267 0.000024512 0.000004643 18 1 0.000100351 -0.000007485 0.000069708 19 8 0.001373284 -0.000158596 0.000124199 20 8 0.000255525 -0.000466365 0.000075922 21 6 0.000221244 0.000528011 -0.000951557 22 1 -0.000454416 0.000136561 0.000211550 23 1 0.000144807 -0.000136331 -0.000102791 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373284 RMS 0.000294859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040262 RMS 0.000139878 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00031 0.00181 0.00336 0.00465 Eigenvalues --- 0.01344 0.01442 0.01498 0.01600 0.02301 Eigenvalues --- 0.02381 0.02528 0.02833 0.03216 0.03503 Eigenvalues --- 0.03609 0.04079 0.04362 0.04642 0.05187 Eigenvalues --- 0.05190 0.05473 0.07199 0.07205 0.07503 Eigenvalues --- 0.07548 0.07939 0.08524 0.09192 0.09453 Eigenvalues --- 0.09536 0.10080 0.10657 0.10967 0.11802 Eigenvalues --- 0.11867 0.12637 0.14565 0.18601 0.18979 Eigenvalues --- 0.23134 0.25514 0.25770 0.25888 0.28655 Eigenvalues --- 0.29199 0.29886 0.30411 0.31509 0.31908 Eigenvalues --- 0.31965 0.32737 0.33957 0.35262 0.35270 Eigenvalues --- 0.35973 0.36065 0.37261 0.38787 0.39078 Eigenvalues --- 0.41525 0.41589 0.43834 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.56471 0.55885 -0.17495 0.17418 0.15742 D60 R9 D24 D47 D16 1 -0.15559 -0.12393 0.11827 -0.11704 -0.11269 RFO step: Lambda0=6.641664094D-07 Lambda=-2.51815343D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00908111 RMS(Int)= 0.00005792 Iteration 2 RMS(Cart)= 0.00006901 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34349 0.00001 0.00000 0.01546 0.01546 4.35894 R2 2.05770 0.00001 0.00000 0.00004 0.00004 2.05774 R3 2.86218 0.00000 0.00000 -0.00043 -0.00043 2.86175 R4 2.61305 -0.00001 0.00000 -0.00062 -0.00061 2.61243 R5 4.36116 -0.00004 0.00000 -0.02230 -0.02231 4.33885 R6 2.05776 0.00000 0.00000 0.00004 0.00004 2.05780 R7 2.86211 -0.00001 0.00000 0.00070 0.00070 2.86281 R8 2.61308 -0.00025 0.00000 0.00062 0.00063 2.61370 R9 2.61465 -0.00036 0.00000 -0.00047 -0.00048 2.61416 R10 2.04330 -0.00002 0.00000 0.00050 0.00050 2.04380 R11 2.63426 -0.00104 0.00000 -0.00121 -0.00121 2.63305 R12 2.04368 -0.00002 0.00000 -0.00042 -0.00042 2.04326 R13 2.63333 -0.00053 0.00000 -0.00313 -0.00313 2.63019 R14 2.07624 0.00002 0.00000 -0.00004 -0.00004 2.07620 R15 2.07565 0.00001 0.00000 -0.00020 -0.00020 2.07545 R16 2.94321 0.00001 0.00000 0.00034 0.00034 2.94354 R17 2.07530 0.00002 0.00000 0.00035 0.00035 2.07565 R18 2.07635 -0.00001 0.00000 0.00004 0.00004 2.07639 R19 2.05429 -0.00001 0.00000 0.00004 0.00004 2.05433 R20 2.66778 -0.00009 0.00000 -0.00059 -0.00057 2.66720 R21 2.05430 0.00001 0.00000 -0.00004 -0.00004 2.05426 R22 2.68362 0.00019 0.00000 0.00089 0.00089 2.68452 R23 2.68614 -0.00047 0.00000 -0.00169 -0.00168 2.68445 R24 2.08639 0.00024 0.00000 0.00093 0.00093 2.08732 R25 2.06698 -0.00014 0.00000 -0.00046 -0.00046 2.06652 A1 1.73460 0.00003 0.00000 0.00086 0.00086 1.73545 A2 1.64734 0.00002 0.00000 -0.00613 -0.00613 1.64121 A3 1.70131 -0.00009 0.00000 -0.00480 -0.00478 1.69653 A4 2.02381 -0.00002 0.00000 0.00026 0.00027 2.02408 A5 2.07722 -0.00001 0.00000 0.00015 0.00014 2.07736 A6 2.10373 0.00005 0.00000 0.00386 0.00380 2.10753 A7 1.73766 0.00000 0.00000 -0.00106 -0.00106 1.73660 A8 1.63870 0.00005 0.00000 0.00768 0.00768 1.64637 A9 1.69677 -0.00004 0.00000 0.00446 0.00448 1.70126 A10 2.02319 -0.00002 0.00000 0.00013 0.00013 2.02332 A11 2.07770 -0.00002 0.00000 -0.00102 -0.00103 2.07668 A12 2.10811 0.00004 0.00000 -0.00367 -0.00374 2.10437 A13 1.86676 -0.00002 0.00000 0.00422 0.00420 1.87096 A14 1.54212 0.00004 0.00000 0.00719 0.00721 1.54933 A15 1.79095 -0.00028 0.00000 -0.00431 -0.00430 1.78665 A16 2.22273 -0.00004 0.00000 -0.00421 -0.00424 2.21848 A17 1.90107 0.00024 0.00000 0.00002 0.00002 1.90109 A18 2.03142 -0.00009 0.00000 -0.00014 -0.00014 2.03128 A19 1.86959 0.00006 0.00000 -0.00384 -0.00386 1.86573 A20 1.54827 -0.00002 0.00000 -0.00699 -0.00698 1.54129 A21 1.78446 -0.00015 0.00000 0.00071 0.00073 1.78519 A22 2.21983 0.00003 0.00000 0.00347 0.00343 2.22326 A23 1.90229 0.00000 0.00000 0.00006 0.00005 1.90234 A24 2.03112 0.00002 0.00000 0.00234 0.00233 2.03345 A25 1.88702 0.00000 0.00000 -0.00179 -0.00176 1.88526 A26 1.92190 0.00000 0.00000 0.00105 0.00108 1.92298 A27 1.96925 -0.00001 0.00000 0.00006 -0.00003 1.96922 A28 1.83768 -0.00001 0.00000 0.00101 0.00100 1.83868 A29 1.90564 0.00001 0.00000 0.00008 0.00011 1.90575 A30 1.93691 0.00000 0.00000 -0.00041 -0.00038 1.93653 A31 1.96958 -0.00007 0.00000 -0.00041 -0.00050 1.96908 A32 1.92392 0.00001 0.00000 -0.00132 -0.00129 1.92263 A33 1.88424 0.00003 0.00000 0.00239 0.00242 1.88666 A34 1.93641 0.00003 0.00000 0.00046 0.00048 1.93690 A35 1.90534 0.00003 0.00000 -0.00004 -0.00001 1.90533 A36 1.83887 -0.00002 0.00000 -0.00105 -0.00106 1.83781 A37 2.09705 0.00003 0.00000 -0.00063 -0.00062 2.09643 A38 2.06861 -0.00004 0.00000 0.00103 0.00102 2.06963 A39 2.09008 0.00001 0.00000 0.00002 0.00003 2.09011 A40 2.06948 0.00005 0.00000 -0.00125 -0.00127 2.06821 A41 2.09615 -0.00002 0.00000 0.00091 0.00092 2.09707 A42 2.09031 -0.00003 0.00000 0.00014 0.00014 2.09045 A43 1.84927 -0.00021 0.00000 -0.00183 -0.00184 1.84743 A44 1.84824 -0.00010 0.00000 -0.00092 -0.00095 1.84729 A45 1.87344 -0.00002 0.00000 -0.00065 -0.00067 1.87277 A46 1.91433 0.00039 0.00000 0.00394 0.00395 1.91828 A47 1.91529 -0.00029 0.00000 -0.00283 -0.00283 1.91246 A48 1.91596 0.00018 0.00000 0.00231 0.00231 1.91827 A49 1.91252 -0.00009 0.00000 -0.00098 -0.00097 1.91154 A50 1.93140 -0.00016 0.00000 -0.00176 -0.00175 1.92965 D1 -3.10687 0.00004 0.00000 -0.00546 -0.00545 -3.11232 D2 0.92954 0.00000 0.00000 -0.00569 -0.00570 0.92384 D3 -1.10780 0.00000 0.00000 -0.00654 -0.00654 -1.11434 D4 1.13023 0.00005 0.00000 -0.00450 -0.00450 1.12574 D5 -1.11654 0.00002 0.00000 -0.00473 -0.00475 -1.12129 D6 3.12930 0.00002 0.00000 -0.00557 -0.00559 3.12372 D7 -0.99209 0.00001 0.00000 -0.00639 -0.00638 -0.99848 D8 3.04432 -0.00002 0.00000 -0.00662 -0.00663 3.03768 D9 1.00698 -0.00002 0.00000 -0.00747 -0.00747 0.99950 D10 -1.20493 0.00004 0.00000 -0.01213 -0.01212 -1.21705 D11 0.97089 0.00004 0.00000 -0.01284 -0.01284 0.95805 D12 2.97097 0.00003 0.00000 -0.01345 -0.01344 2.95753 D13 -2.99675 0.00001 0.00000 -0.00998 -0.00997 -3.00673 D14 -0.82093 0.00000 0.00000 -0.01069 -0.01070 -0.83163 D15 1.17915 0.00000 0.00000 -0.01131 -0.01130 1.16785 D16 0.56394 -0.00003 0.00000 -0.02080 -0.02081 0.54313 D17 2.73976 -0.00004 0.00000 -0.02151 -0.02153 2.71823 D18 -1.54335 -0.00004 0.00000 -0.02213 -0.02213 -1.56548 D19 -1.73707 0.00000 0.00000 -0.00441 -0.00442 -1.74149 D20 1.15444 0.00000 0.00000 -0.00248 -0.00248 1.15196 D21 0.09766 -0.00003 0.00000 -0.00629 -0.00628 0.09138 D22 2.98917 -0.00003 0.00000 -0.00435 -0.00434 2.98483 D23 2.80757 0.00001 0.00000 0.00492 0.00494 2.81251 D24 -0.58411 0.00001 0.00000 0.00686 0.00688 -0.57723 D25 3.11513 0.00001 0.00000 -0.00619 -0.00620 3.10893 D26 -0.92108 -0.00002 0.00000 -0.00716 -0.00714 -0.92822 D27 1.11566 -0.00012 0.00000 -0.00595 -0.00595 1.10971 D28 -1.12404 0.00000 0.00000 -0.00451 -0.00451 -1.12855 D29 1.12293 -0.00003 0.00000 -0.00547 -0.00545 1.11749 D30 -3.12351 -0.00013 0.00000 -0.00427 -0.00425 -3.12776 D31 1.00032 0.00005 0.00000 -0.00608 -0.00609 0.99423 D32 -3.03590 0.00002 0.00000 -0.00705 -0.00703 -3.04292 D33 -0.99915 -0.00009 0.00000 -0.00584 -0.00584 -1.00499 D34 -2.95074 -0.00001 0.00000 -0.01413 -0.01415 -2.96489 D35 -0.95160 -0.00001 0.00000 -0.01336 -0.01337 -0.96497 D36 1.22308 -0.00001 0.00000 -0.01305 -0.01306 1.21002 D37 -1.16003 0.00001 0.00000 -0.01136 -0.01137 -1.17140 D38 0.83911 0.00000 0.00000 -0.01059 -0.01058 0.82852 D39 3.01380 0.00000 0.00000 -0.01027 -0.01028 3.00352 D40 1.57343 0.00000 0.00000 -0.02347 -0.02347 1.54996 D41 -2.71062 0.00000 0.00000 -0.02270 -0.02269 -2.73331 D42 -0.53593 -0.00001 0.00000 -0.02239 -0.02239 -0.55831 D43 -1.14993 -0.00003 0.00000 -0.00238 -0.00238 -1.15231 D44 1.74250 -0.00003 0.00000 -0.00331 -0.00330 1.73920 D45 -2.98564 0.00000 0.00000 -0.00357 -0.00358 -2.98922 D46 -0.09321 0.00000 0.00000 -0.00449 -0.00449 -0.09770 D47 0.57656 0.00001 0.00000 0.00868 0.00865 0.58521 D48 -2.81420 0.00001 0.00000 0.00776 0.00774 -2.80646 D49 -0.00504 -0.00001 0.00000 0.00750 0.00750 0.00246 D50 1.77130 0.00002 0.00000 -0.00347 -0.00349 1.76781 D51 -1.92346 0.00012 0.00000 0.00849 0.00849 -1.91497 D52 -1.77211 -0.00004 0.00000 -0.00373 -0.00370 -1.77581 D53 0.00423 0.00000 0.00000 -0.01469 -0.01469 -0.01046 D54 2.59265 0.00010 0.00000 -0.00273 -0.00271 2.58994 D55 1.91894 -0.00024 0.00000 0.00457 0.00458 1.92351 D56 -2.58791 -0.00021 0.00000 -0.00640 -0.00641 -2.59433 D57 0.00052 -0.00011 0.00000 0.00556 0.00556 0.00608 D58 2.15402 0.00015 0.00000 0.00408 0.00406 2.15808 D59 0.17970 0.00022 0.00000 0.00133 0.00133 0.18103 D60 -2.48004 0.00003 0.00000 0.01006 0.01008 -2.46997 D61 -2.15524 -0.00010 0.00000 -0.00637 -0.00635 -2.16159 D62 -0.18028 -0.00010 0.00000 -0.01033 -0.01034 -0.19062 D63 2.47520 -0.00001 0.00000 0.00068 0.00067 2.47587 D64 -0.01774 0.00001 0.00000 0.02656 0.02656 0.00882 D65 -2.18672 0.00004 0.00000 0.02825 0.02826 -2.15846 D66 2.07747 0.00003 0.00000 0.02929 0.02928 2.10675 D67 -2.11645 0.00001 0.00000 0.02873 0.02873 -2.08772 D68 1.99775 0.00003 0.00000 0.03042 0.03043 2.02819 D69 -0.02124 0.00002 0.00000 0.03145 0.03145 0.01021 D70 2.14872 0.00001 0.00000 0.02768 0.02767 2.17639 D71 -0.02026 0.00003 0.00000 0.02937 0.02937 0.00911 D72 -2.03926 0.00003 0.00000 0.03040 0.03039 -2.00887 D73 -0.00115 -0.00002 0.00000 -0.00126 -0.00126 -0.00241 D74 -2.89443 -0.00002 0.00000 -0.00046 -0.00046 -2.89489 D75 2.89139 -0.00001 0.00000 0.00057 0.00058 2.89196 D76 -0.00190 -0.00002 0.00000 0.00137 0.00137 -0.00052 D77 -0.28973 -0.00027 0.00000 -0.00770 -0.00769 -0.29743 D78 1.79104 0.00015 0.00000 -0.00311 -0.00310 1.78793 D79 -2.36690 0.00001 0.00000 -0.00457 -0.00457 -2.37147 D80 0.28992 0.00021 0.00000 0.01115 0.01115 0.30107 D81 -1.78980 -0.00035 0.00000 0.00551 0.00551 -1.78429 D82 2.36887 -0.00020 0.00000 0.00684 0.00684 2.37571 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.046227 0.001800 NO RMS Displacement 0.009083 0.001200 NO Predicted change in Energy=-1.245833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.111386 1.367362 0.359977 2 6 0 1.104242 -1.365377 0.356686 3 6 0 -0.714868 -0.691264 -0.871370 4 6 0 -0.718532 0.692087 -0.871304 5 1 0 0.973702 2.446248 0.307282 6 1 0 0.966749 -2.444324 0.304120 7 6 0 2.116042 -0.778876 -0.606276 8 1 0 3.111983 -1.138858 -0.313692 9 1 0 1.949715 -1.173727 -1.617538 10 6 0 2.115079 0.778777 -0.609299 11 1 0 1.939062 1.169904 -1.620479 12 1 0 3.113738 1.140700 -0.328229 13 6 0 0.786788 0.706114 1.529818 14 1 0 0.321299 1.246121 2.350493 15 6 0 0.784345 -0.705306 1.529279 16 1 0 0.317525 -1.244626 2.349600 17 1 0 -0.387780 -1.342897 -1.670183 18 1 0 -0.387870 1.349481 -1.663510 19 8 0 -1.781571 -1.146023 -0.098862 20 8 0 -1.781308 1.142282 -0.093456 21 6 0 -2.579406 -0.002392 0.172488 22 1 0 -3.469303 -0.000737 -0.481836 23 1 0 -2.876532 -0.004253 1.224901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732751 0.000000 3 C 3.014857 2.296021 0.000000 4 C 2.306653 3.010586 1.383356 0.000000 5 H 1.088911 3.814179 3.752929 2.707361 0.000000 6 H 3.814838 1.088942 2.698672 3.749516 4.890578 7 C 2.559163 1.514932 2.844645 3.204494 3.541320 8 H 3.276791 2.128788 3.893088 4.282072 4.220289 9 H 3.327235 2.156180 2.808832 3.340310 4.214469 10 C 1.514374 2.559749 3.199735 2.847018 2.218855 11 H 2.155515 3.321710 3.326929 2.802210 2.505441 12 H 2.129418 3.284449 4.278939 3.896470 2.586133 13 C 1.382440 2.401684 3.158059 2.834002 2.134853 14 H 2.145016 3.377601 3.899680 3.430478 2.457773 15 C 2.402120 1.383113 2.830363 3.158187 3.385473 16 H 3.378061 2.145975 3.427345 3.898524 4.268979 17 H 3.703316 2.516910 1.081533 2.211055 4.485713 18 H 2.518449 3.698384 2.213381 1.081247 2.634540 19 O 3.859642 2.929771 1.393352 2.259506 4.545426 20 O 2.936655 3.849336 2.259278 1.391839 3.074248 21 C 3.941234 3.932038 2.245147 2.243804 4.317243 22 H 4.854179 4.845893 2.866265 2.863290 5.133297 23 H 4.304987 4.295698 3.088548 3.088030 4.655243 6 7 8 9 10 6 H 0.000000 7 C 2.218876 0.000000 8 H 2.586109 1.098677 0.000000 9 H 2.504677 1.098281 1.747025 0.000000 10 C 3.541380 1.557656 2.181404 2.203670 0.000000 11 H 4.208577 2.204013 2.900659 2.343657 1.098385 12 H 4.226325 2.181164 2.279604 2.893758 1.098776 13 C 3.385259 2.921473 3.494135 3.846042 2.519018 14 H 4.268914 4.008017 4.535848 4.924700 3.492338 15 C 2.135057 2.517822 3.000401 3.388209 2.923503 16 H 2.458608 3.491245 3.861774 4.290367 4.010042 17 H 2.635482 2.778335 3.758995 2.344200 3.448374 18 H 4.483248 3.452133 4.501423 3.439912 2.775215 19 O 3.066145 3.947614 4.898272 4.028603 4.375989 20 O 4.535816 4.375291 5.403369 4.648360 3.947159 21 C 4.307618 4.822513 5.824074 5.008907 4.822821 22 H 5.125173 5.640661 6.681086 5.659635 5.639965 23 H 4.644631 5.373923 6.286248 5.721869 5.375277 11 12 13 14 15 11 H 0.000000 12 H 1.746605 0.000000 13 C 3.386327 3.009303 0.000000 14 H 4.288542 3.870967 1.087105 0.000000 15 C 3.843275 3.504875 1.411422 2.167227 0.000000 16 H 4.921470 4.547456 2.167403 2.490749 1.087066 17 H 3.425031 4.497746 3.977192 4.834423 3.466548 18 H 2.334247 3.753375 3.462815 4.077478 3.973681 19 O 4.639176 5.407935 3.560825 4.017929 3.070668 20 O 4.021656 4.900674 3.069264 3.225621 3.553791 21 C 5.000556 5.828316 3.698052 3.836219 3.694563 22 H 5.649541 6.683031 4.760325 4.893404 4.757575 23 H 5.715311 6.293367 3.743997 3.613380 3.739806 16 17 18 19 20 16 H 0.000000 17 H 4.082373 0.000000 18 H 4.830323 2.692386 0.000000 19 O 3.226591 2.109612 3.258538 0.000000 20 O 4.008859 3.256394 2.109424 2.288312 0.000000 21 C 3.830819 3.161584 3.162480 1.420586 1.420551 22 H 4.889208 3.565016 3.565764 2.075280 2.075249 23 H 3.606311 4.045660 4.045856 2.062748 2.062068 21 22 23 21 C 0.000000 22 H 1.104563 0.000000 23 H 1.093554 1.806748 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 1.108644 1.367041 0.284056 2 6 0 1.097789 -1.365683 0.289564 3 6 0 -0.755391 -0.692811 -0.887161 4 6 0 -0.757219 0.690538 -0.891336 5 1 0 0.970915 2.445951 0.231998 6 1 0 0.957395 -2.444592 0.244412 7 6 0 2.081916 -0.783606 -0.704266 8 1 0 3.085471 -1.144087 -0.439651 9 1 0 1.885711 -1.181357 -1.709014 10 6 0 2.082928 0.774030 -0.712155 11 1 0 1.878081 1.162266 -1.719011 12 1 0 3.089822 1.135409 -0.461398 13 6 0 0.817348 0.709885 1.464918 14 1 0 0.376651 1.253095 2.297087 15 6 0 0.813021 -0.701525 1.468887 16 1 0 0.369554 -1.237634 2.304133 17 1 0 -0.452548 -1.347381 -1.693100 18 1 0 -0.448878 1.345001 -1.694890 19 8 0 -1.799765 -1.143660 -0.082520 20 8 0 -1.796315 1.144648 -0.084317 21 6 0 -2.587851 0.001936 0.208331 22 1 0 -3.496408 0.002820 -0.419828 23 1 0 -2.854231 0.003762 1.268943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532026 0.9986376 0.9271065 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0955439483 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002183 0.000174 0.001086 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490583439 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 -0.000156366 0.000082007 -0.000115907 2 6 0.000152522 0.000061237 0.000138826 3 6 -0.000209437 -0.000055949 -0.000368258 4 6 0.000435280 -0.000040173 0.000096867 5 1 0.000070611 0.000012565 0.000046165 6 1 -0.000048699 0.000009397 -0.000028336 7 6 -0.000139500 -0.000035624 -0.000004237 8 1 0.000007230 -0.000000678 -0.000008313 9 1 -0.000007681 -0.000001431 -0.000008367 10 6 0.000108235 -0.000025633 -0.000009527 11 1 0.000001053 -0.000010164 0.000015694 12 1 -0.000021588 0.000012346 0.000005788 13 6 0.000070864 -0.000014085 0.000113558 14 1 0.000011872 0.000003321 0.000000904 15 6 -0.000064433 -0.000058171 -0.000107560 16 1 -0.000044599 0.000007428 -0.000021734 17 1 0.000069214 -0.000022547 0.000052530 18 1 -0.000053328 -0.000041112 -0.000078304 19 8 0.000117988 0.000143780 0.000100226 20 8 -0.000288321 0.000117657 0.000049130 21 6 -0.000056323 -0.000121514 0.000134787 22 1 0.000065432 -0.000001368 -0.000032232 23 1 -0.000020026 -0.000021286 0.000028300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435280 RMS 0.000105274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000313375 RMS 0.000040938 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03894 0.00023 0.00239 0.00352 0.00473 Eigenvalues --- 0.01344 0.01442 0.01500 0.01601 0.02301 Eigenvalues --- 0.02382 0.02528 0.02834 0.03216 0.03520 Eigenvalues --- 0.03611 0.04080 0.04362 0.04649 0.05187 Eigenvalues --- 0.05190 0.05473 0.07202 0.07204 0.07503 Eigenvalues --- 0.07547 0.07942 0.08524 0.09193 0.09451 Eigenvalues --- 0.09546 0.10098 0.10657 0.10969 0.11803 Eigenvalues --- 0.11868 0.12637 0.14565 0.18600 0.18978 Eigenvalues --- 0.23132 0.25515 0.25766 0.25890 0.28655 Eigenvalues --- 0.29186 0.29886 0.30411 0.31509 0.31909 Eigenvalues --- 0.31964 0.32740 0.33960 0.35262 0.35270 Eigenvalues --- 0.35973 0.36065 0.37270 0.38787 0.39080 Eigenvalues --- 0.41527 0.41589 0.43834 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.56533 0.55808 -0.17560 0.17377 0.15697 D60 R9 D24 D47 D50 1 -0.15532 -0.12388 0.11879 -0.11653 -0.11312 RFO step: Lambda0=1.448688391D-12 Lambda=-7.27540185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00300095 RMS(Int)= 0.00001046 Iteration 2 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35894 0.00001 0.00000 -0.01430 -0.01430 4.34464 R2 2.05774 0.00000 0.00000 0.00009 0.00009 2.05783 R3 2.86175 0.00005 0.00000 0.00062 0.00062 2.86237 R4 2.61243 0.00007 0.00000 0.00106 0.00106 2.61349 R5 4.33885 -0.00005 0.00000 0.01432 0.01432 4.35317 R6 2.05780 0.00000 0.00000 -0.00010 -0.00010 2.05770 R7 2.86281 -0.00006 0.00000 -0.00072 -0.00072 2.86209 R8 2.61370 -0.00007 0.00000 -0.00107 -0.00107 2.61263 R9 2.61416 -0.00002 0.00000 0.00005 0.00006 2.61422 R10 2.04380 0.00000 0.00000 -0.00038 -0.00038 2.04342 R11 2.63305 -0.00003 0.00000 -0.00134 -0.00134 2.63172 R12 2.04326 0.00002 0.00000 0.00038 0.00038 2.04364 R13 2.63019 0.00031 0.00000 0.00259 0.00259 2.63278 R14 2.07620 0.00001 0.00000 0.00019 0.00019 2.07639 R15 2.07545 0.00001 0.00000 -0.00007 -0.00007 2.07539 R16 2.94354 0.00003 0.00000 -0.00003 -0.00002 2.94352 R17 2.07565 -0.00002 0.00000 0.00001 0.00001 2.07566 R18 2.07639 -0.00001 0.00000 -0.00020 -0.00020 2.07619 R19 2.05433 0.00000 0.00000 -0.00009 -0.00009 2.05424 R20 2.66720 0.00002 0.00000 0.00009 0.00009 2.66729 R21 2.05426 0.00000 0.00000 0.00008 0.00008 2.05434 R22 2.68452 -0.00005 0.00000 0.00017 0.00017 2.68468 R23 2.68445 0.00007 0.00000 -0.00011 -0.00012 2.68433 R24 2.08732 -0.00003 0.00000 -0.00021 -0.00021 2.08711 R25 2.06652 0.00003 0.00000 0.00014 0.00014 2.06666 A1 1.73545 0.00005 0.00000 0.00174 0.00174 1.73719 A2 1.64121 -0.00001 0.00000 0.00126 0.00125 1.64247 A3 1.69653 -0.00002 0.00000 0.00255 0.00255 1.69908 A4 2.02408 0.00002 0.00000 -0.00103 -0.00103 2.02304 A5 2.07736 0.00000 0.00000 -0.00077 -0.00078 2.07658 A6 2.10753 -0.00002 0.00000 -0.00046 -0.00047 2.10707 A7 1.73660 -0.00003 0.00000 -0.00147 -0.00147 1.73513 A8 1.64637 -0.00001 0.00000 -0.00134 -0.00135 1.64503 A9 1.70126 0.00000 0.00000 -0.00285 -0.00285 1.69841 A10 2.02332 0.00000 0.00000 0.00100 0.00100 2.02432 A11 2.07668 -0.00001 0.00000 0.00080 0.00079 2.07747 A12 2.10437 0.00003 0.00000 0.00059 0.00058 2.10495 A13 1.87096 0.00000 0.00000 -0.00378 -0.00379 1.86717 A14 1.54933 -0.00001 0.00000 -0.00412 -0.00411 1.54522 A15 1.78665 -0.00008 0.00000 -0.00299 -0.00299 1.78366 A16 2.21848 0.00003 0.00000 0.00342 0.00339 2.22187 A17 1.90109 0.00000 0.00000 0.00125 0.00124 1.90233 A18 2.03128 0.00002 0.00000 0.00130 0.00127 2.03255 A19 1.86573 0.00001 0.00000 0.00380 0.00380 1.86952 A20 1.54129 0.00005 0.00000 0.00496 0.00498 1.54627 A21 1.78519 0.00002 0.00000 0.00229 0.00229 1.78748 A22 2.22326 -0.00005 0.00000 -0.00316 -0.00320 2.22006 A23 1.90234 -0.00003 0.00000 -0.00132 -0.00132 1.90101 A24 2.03345 0.00004 0.00000 -0.00146 -0.00149 2.03195 A25 1.88526 -0.00001 0.00000 -0.00029 -0.00029 1.88497 A26 1.92298 0.00000 0.00000 0.00051 0.00051 1.92349 A27 1.96922 0.00002 0.00000 0.00022 0.00022 1.96944 A28 1.83868 0.00000 0.00000 -0.00019 -0.00019 1.83849 A29 1.90575 -0.00001 0.00000 -0.00041 -0.00041 1.90535 A30 1.93653 0.00000 0.00000 0.00009 0.00010 1.93663 A31 1.96908 -0.00002 0.00000 -0.00016 -0.00016 1.96891 A32 1.92263 0.00000 0.00000 -0.00055 -0.00055 1.92208 A33 1.88666 0.00000 0.00000 0.00023 0.00023 1.88689 A34 1.93690 0.00000 0.00000 -0.00016 -0.00016 1.93674 A35 1.90533 0.00002 0.00000 0.00050 0.00050 1.90583 A36 1.83781 0.00000 0.00000 0.00019 0.00019 1.83800 A37 2.09643 0.00000 0.00000 -0.00004 -0.00004 2.09639 A38 2.06963 -0.00002 0.00000 -0.00077 -0.00077 2.06886 A39 2.09011 0.00002 0.00000 0.00017 0.00017 2.09028 A40 2.06821 0.00003 0.00000 0.00079 0.00079 2.06900 A41 2.09707 -0.00001 0.00000 -0.00013 -0.00013 2.09694 A42 2.09045 -0.00002 0.00000 -0.00024 -0.00024 2.09020 A43 1.84743 0.00011 0.00000 0.00023 0.00023 1.84766 A44 1.84729 -0.00004 0.00000 0.00077 0.00077 1.84806 A45 1.87277 -0.00003 0.00000 0.00013 0.00012 1.87289 A46 1.91828 -0.00005 0.00000 -0.00068 -0.00068 1.91760 A47 1.91246 0.00003 0.00000 -0.00030 -0.00030 1.91216 A48 1.91827 -0.00001 0.00000 -0.00056 -0.00056 1.91771 A49 1.91154 0.00003 0.00000 0.00101 0.00101 1.91255 A50 1.92965 0.00003 0.00000 0.00040 0.00040 1.93005 D1 -3.11232 -0.00001 0.00000 -0.00258 -0.00258 -3.11490 D2 0.92384 0.00002 0.00000 -0.00181 -0.00181 0.92203 D3 -1.11434 -0.00003 0.00000 -0.00162 -0.00162 -1.11596 D4 1.12574 -0.00003 0.00000 -0.00209 -0.00209 1.12365 D5 -1.12129 0.00000 0.00000 -0.00131 -0.00132 -1.12261 D6 3.12372 -0.00006 0.00000 -0.00112 -0.00112 3.12259 D7 -0.99848 -0.00001 0.00000 -0.00227 -0.00227 -1.00075 D8 3.03768 0.00002 0.00000 -0.00150 -0.00150 3.03618 D9 0.99950 -0.00003 0.00000 -0.00131 -0.00131 0.99820 D10 -1.21705 0.00003 0.00000 -0.00462 -0.00462 -1.22167 D11 0.95805 0.00002 0.00000 -0.00537 -0.00537 0.95268 D12 2.95753 0.00002 0.00000 -0.00530 -0.00531 2.95222 D13 -3.00673 -0.00002 0.00000 -0.00704 -0.00704 -3.01376 D14 -0.83163 -0.00003 0.00000 -0.00779 -0.00779 -0.83941 D15 1.16785 -0.00003 0.00000 -0.00772 -0.00772 1.16013 D16 0.54313 0.00000 0.00000 -0.00093 -0.00093 0.54220 D17 2.71823 -0.00001 0.00000 -0.00168 -0.00168 2.71655 D18 -1.56548 -0.00001 0.00000 -0.00161 -0.00161 -1.56709 D19 -1.74149 -0.00002 0.00000 0.00192 0.00192 -1.73957 D20 1.15196 -0.00004 0.00000 -0.00096 -0.00096 1.15100 D21 0.09138 0.00003 0.00000 0.00530 0.00530 0.09668 D22 2.98483 0.00001 0.00000 0.00242 0.00242 2.98725 D23 2.81251 0.00001 0.00000 -0.00105 -0.00105 2.81146 D24 -0.57723 -0.00002 0.00000 -0.00393 -0.00393 -0.58116 D25 3.10893 -0.00003 0.00000 -0.00248 -0.00248 3.10645 D26 -0.92822 0.00001 0.00000 -0.00123 -0.00122 -0.92944 D27 1.10971 0.00001 0.00000 -0.00112 -0.00112 1.10860 D28 -1.12855 -0.00003 0.00000 -0.00201 -0.00200 -1.13055 D29 1.11749 0.00000 0.00000 -0.00075 -0.00075 1.11674 D30 -3.12776 0.00001 0.00000 -0.00064 -0.00065 -3.12841 D31 0.99423 -0.00001 0.00000 -0.00216 -0.00215 0.99207 D32 -3.04292 0.00002 0.00000 -0.00090 -0.00090 -3.04382 D33 -1.00499 0.00003 0.00000 -0.00079 -0.00080 -1.00578 D34 -2.96489 0.00001 0.00000 -0.00519 -0.00519 -2.97008 D35 -0.96497 0.00001 0.00000 -0.00530 -0.00530 -0.97027 D36 1.21002 0.00002 0.00000 -0.00462 -0.00462 1.20540 D37 -1.17140 -0.00002 0.00000 -0.00736 -0.00736 -1.17876 D38 0.82852 -0.00003 0.00000 -0.00747 -0.00747 0.82105 D39 3.00352 -0.00002 0.00000 -0.00679 -0.00679 2.99672 D40 1.54996 0.00002 0.00000 -0.00112 -0.00112 1.54884 D41 -2.73331 0.00001 0.00000 -0.00123 -0.00123 -2.73454 D42 -0.55831 0.00002 0.00000 -0.00055 -0.00055 -0.55886 D43 -1.15231 -0.00003 0.00000 -0.00112 -0.00112 -1.15343 D44 1.73920 -0.00003 0.00000 0.00072 0.00072 1.73993 D45 -2.98922 0.00000 0.00000 0.00213 0.00213 -2.98709 D46 -0.09770 0.00001 0.00000 0.00397 0.00397 -0.09373 D47 0.58521 -0.00004 0.00000 -0.00434 -0.00435 0.58087 D48 -2.80646 -0.00003 0.00000 -0.00250 -0.00250 -2.80896 D49 0.00246 0.00002 0.00000 0.00260 0.00260 0.00506 D50 1.76781 0.00007 0.00000 0.01098 0.01096 1.77877 D51 -1.91497 0.00001 0.00000 -0.00124 -0.00124 -1.91622 D52 -1.77581 0.00002 0.00000 0.00968 0.00969 -1.76612 D53 -0.01046 0.00007 0.00000 0.01806 0.01806 0.00759 D54 2.58994 0.00001 0.00000 0.00583 0.00585 2.59579 D55 1.92351 -0.00007 0.00000 -0.00208 -0.00208 1.92143 D56 -2.59433 -0.00002 0.00000 0.00630 0.00628 -2.58804 D57 0.00608 -0.00009 0.00000 -0.00593 -0.00592 0.00015 D58 2.15808 0.00003 0.00000 -0.00228 -0.00228 2.15580 D59 0.18103 0.00006 0.00000 0.00290 0.00290 0.18393 D60 -2.46997 -0.00003 0.00000 -0.00821 -0.00820 -2.47817 D61 -2.16159 0.00008 0.00000 0.00157 0.00158 -2.16001 D62 -0.19062 0.00009 0.00000 0.00641 0.00640 -0.18422 D63 2.47587 0.00001 0.00000 -0.00492 -0.00493 2.47095 D64 0.00882 -0.00002 0.00000 0.00274 0.00274 0.01156 D65 -2.15846 -0.00001 0.00000 0.00371 0.00371 -2.15475 D66 2.10675 -0.00002 0.00000 0.00327 0.00327 2.11002 D67 -2.08772 -0.00001 0.00000 0.00324 0.00324 -2.08448 D68 2.02819 0.00000 0.00000 0.00421 0.00421 2.03240 D69 0.01021 -0.00001 0.00000 0.00377 0.00377 0.01398 D70 2.17639 -0.00001 0.00000 0.00365 0.00365 2.18005 D71 0.00911 0.00000 0.00000 0.00462 0.00462 0.01373 D72 -2.00887 -0.00001 0.00000 0.00418 0.00418 -2.00468 D73 -0.00241 0.00004 0.00000 0.00663 0.00663 0.00422 D74 -2.89489 0.00003 0.00000 0.00477 0.00477 -2.89012 D75 2.89196 0.00002 0.00000 0.00373 0.00373 2.89569 D76 -0.00052 0.00001 0.00000 0.00188 0.00188 0.00135 D77 -0.29743 -0.00001 0.00000 0.00109 0.00110 -0.29633 D78 1.78793 -0.00007 0.00000 0.00011 0.00011 1.78805 D79 -2.37147 -0.00005 0.00000 -0.00002 -0.00002 -2.37149 D80 0.30107 -0.00006 0.00000 -0.00458 -0.00458 0.29649 D81 -1.78429 0.00002 0.00000 -0.00352 -0.00352 -1.78781 D82 2.37571 -0.00003 0.00000 -0.00431 -0.00432 2.37139 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011218 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-3.645929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.108621 1.365812 0.358023 2 6 0 1.106547 -1.367002 0.358284 3 6 0 -0.716550 -0.688189 -0.875449 4 6 0 -0.716176 0.695182 -0.869235 5 1 0 0.973725 2.445163 0.306678 6 1 0 0.966591 -2.445509 0.304306 7 6 0 2.118202 -0.780151 -0.604021 8 1 0 3.114629 -1.136411 -0.308181 9 1 0 1.955651 -1.178071 -1.614655 10 6 0 2.113203 0.777469 -0.610990 11 1 0 1.934228 1.165410 -1.622884 12 1 0 3.111065 1.143169 -0.332397 13 6 0 0.786385 0.705252 1.529567 14 1 0 0.321215 1.245601 2.350137 15 6 0 0.782830 -0.706210 1.528752 16 1 0 0.313790 -1.245108 2.348140 17 1 0 -0.385231 -1.340037 -1.672065 18 1 0 -0.390057 1.352516 -1.663645 19 8 0 -1.781311 -1.144681 -0.102558 20 8 0 -1.781487 1.143728 -0.091453 21 6 0 -2.578521 -0.001738 0.173940 22 1 0 -3.469484 0.001318 -0.478740 23 1 0 -2.873381 -0.007096 1.227054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732815 0.000000 3 C 3.011913 2.303598 0.000000 4 C 2.299084 3.013590 1.383386 0.000000 5 H 1.088959 3.814827 3.751313 2.702030 0.000000 6 H 3.814344 1.088888 2.704248 3.751379 4.890677 7 C 2.559285 1.514553 2.849202 3.206344 3.541447 8 H 3.275518 2.128319 3.898798 4.283057 4.217723 9 H 3.328702 2.156192 2.815505 3.347146 4.217051 10 C 1.514701 2.559611 3.197748 2.842331 2.218496 11 H 2.155408 3.320120 3.319806 2.795307 2.506700 12 H 2.129797 3.285741 4.277781 3.890586 2.582988 13 C 1.383000 2.401801 3.159841 2.830555 2.134910 14 H 2.145454 3.377857 3.901398 3.426879 2.457731 15 C 2.402087 1.382547 2.833487 3.156146 3.385418 16 H 3.377754 2.145425 3.429765 3.895775 4.268628 17 H 3.697901 2.519612 1.081330 2.212730 4.482178 18 H 2.516616 3.704565 2.211861 1.081447 2.633619 19 O 3.855699 2.932835 1.392645 2.259956 4.543641 20 O 2.933270 3.853150 2.259350 1.393208 3.073017 21 C 3.936888 3.934165 2.244853 2.245493 4.315483 22 H 4.849851 4.849017 2.865561 2.866119 5.131410 23 H 4.300747 4.294640 3.088094 3.088876 4.654126 6 7 8 9 10 6 H 0.000000 7 C 2.219163 0.000000 8 H 2.589004 1.098776 0.000000 9 H 2.503408 1.098247 1.746952 0.000000 10 C 3.541196 1.557643 2.181166 2.203702 0.000000 11 H 4.205844 2.203891 2.901754 2.343593 1.098390 12 H 4.228802 2.181447 2.279711 2.892632 1.098671 13 C 3.385414 2.921019 3.491383 3.847106 2.519453 14 H 4.269218 4.007478 4.532526 4.925966 3.492655 15 C 2.134993 2.517421 2.999447 3.388093 2.923986 16 H 2.458529 3.491037 3.861678 4.289982 4.010631 17 H 2.637335 2.778735 3.761737 2.347181 3.442657 18 H 4.487574 3.458675 4.507201 3.450886 2.775801 19 O 3.067353 3.948487 4.900262 4.031431 4.372688 20 O 4.537750 4.378540 5.405363 4.655867 3.946223 21 C 4.307763 4.823935 5.825107 5.014134 4.820326 22 H 5.126293 5.643458 6.683865 5.666864 5.637933 23 H 4.641412 5.372741 6.283992 5.724163 5.372147 11 12 13 14 15 11 H 0.000000 12 H 1.746653 0.000000 13 C 3.386331 3.010452 0.000000 14 H 4.288722 3.871659 1.087058 0.000000 15 C 3.842069 3.507814 1.411467 2.167332 0.000000 16 H 4.919904 4.551252 2.167329 2.490721 1.087109 17 H 3.414612 4.492784 3.975719 4.833498 3.465737 18 H 2.332160 3.751520 3.464040 4.077718 3.975603 19 O 4.631753 5.405777 3.560779 4.018679 3.070545 20 O 4.018991 4.898482 3.068214 3.223832 3.552894 21 C 4.995569 5.825682 3.695964 3.834078 3.691947 22 H 5.644845 6.680484 4.758282 4.890827 4.755291 23 H 5.710518 6.290357 3.740701 3.610542 3.734657 16 17 18 19 20 16 H 0.000000 17 H 4.081629 0.000000 18 H 4.830888 2.692570 0.000000 19 O 3.225749 2.109633 3.257080 0.000000 20 O 4.006038 3.258367 2.109848 2.288435 0.000000 21 C 3.826039 3.163747 3.162293 1.420674 1.420488 22 H 4.884464 3.568735 3.565474 2.074790 2.074711 23 H 3.598273 4.046296 4.046181 2.062665 2.062786 21 22 23 21 C 0.000000 22 H 1.104453 0.000000 23 H 1.093627 1.806970 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 1.103710 1.366532 0.284784 2 6 0 1.102212 -1.366279 0.289315 3 6 0 -0.755942 -0.689672 -0.892223 4 6 0 -0.755675 0.693708 -0.888155 5 1 0 0.967161 2.445780 0.235698 6 1 0 0.960978 -2.444890 0.241069 7 6 0 2.085493 -0.780751 -0.702747 8 1 0 3.090133 -1.136391 -0.435298 9 1 0 1.893866 -1.180259 -1.707643 10 6 0 2.079971 0.776856 -0.711969 11 1 0 1.871727 1.163202 -1.718861 12 1 0 3.085396 1.143148 -0.462914 13 6 0 0.815626 0.707732 1.466173 14 1 0 0.374269 1.249273 2.299018 15 6 0 0.812342 -0.703730 1.467636 16 1 0 0.367306 -1.241437 2.301075 17 1 0 -0.447663 -1.342696 -1.697083 18 1 0 -0.452803 1.349866 -1.692676 19 8 0 -1.797811 -1.145141 -0.088162 20 8 0 -1.798142 1.143282 -0.080581 21 6 0 -2.586929 -0.001902 0.209515 22 1 0 -3.496395 -0.000001 -0.417131 23 1 0 -2.851210 -0.005680 1.270722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529852 0.9988445 0.9273070 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1009008726 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001016 0.000138 -0.000632 Ang= -0.14 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) = -500.490584249 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 0.000036613 -0.000017541 0.000119758 2 6 -0.000029772 -0.000014993 -0.000088328 3 6 0.000115355 0.000028870 0.000105095 4 6 -0.000341279 -0.000031779 -0.000040160 5 1 -0.000038166 -0.000008776 -0.000015480 6 1 0.000036090 -0.000010851 0.000025283 7 6 0.000053040 -0.000012491 0.000009873 8 1 -0.000001747 -0.000008041 -0.000039774 9 1 -0.000034524 0.000002134 -0.000005068 10 6 -0.000049265 -0.000004833 -0.000008738 11 1 0.000031051 0.000003738 -0.000001515 12 1 0.000003712 -0.000006016 0.000032619 13 6 0.000006191 0.000031354 -0.000125390 14 1 0.000006454 0.000006540 0.000009858 15 6 -0.000032893 0.000029842 0.000094050 16 1 0.000000431 0.000007697 -0.000005926 17 1 -0.000051642 0.000022891 -0.000035093 18 1 0.000051557 0.000011069 0.000035420 19 8 0.000032215 0.000003961 0.000028187 20 8 0.000225277 -0.000025998 0.000008826 21 6 0.000023376 -0.000012176 -0.000114455 22 1 -0.000047435 -0.000015385 0.000021171 23 1 0.000005361 0.000020784 -0.000010212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341279 RMS 0.000064888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190323 RMS 0.000024327 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03895 0.00022 0.00338 0.00364 0.00538 Eigenvalues --- 0.01347 0.01443 0.01498 0.01602 0.02301 Eigenvalues --- 0.02388 0.02530 0.02835 0.03216 0.03536 Eigenvalues --- 0.03621 0.04080 0.04362 0.04652 0.05187 Eigenvalues --- 0.05190 0.05474 0.07199 0.07202 0.07504 Eigenvalues --- 0.07545 0.07947 0.08525 0.09194 0.09460 Eigenvalues --- 0.09555 0.10129 0.10658 0.10973 0.11803 Eigenvalues --- 0.11868 0.12642 0.14569 0.18601 0.18979 Eigenvalues --- 0.23147 0.25516 0.25806 0.25891 0.28656 Eigenvalues --- 0.29219 0.29886 0.30411 0.31509 0.31909 Eigenvalues --- 0.31972 0.32747 0.33968 0.35262 0.35270 Eigenvalues --- 0.35975 0.36066 0.37328 0.38787 0.39092 Eigenvalues --- 0.41572 0.41593 0.43834 Eigenvectors required to have negative eigenvalues: R1 R5 D54 D56 D60 1 0.56307 0.56010 0.17525 -0.17408 -0.15672 D63 R9 D24 D47 D16 1 0.15629 -0.12386 0.11825 -0.11710 -0.11358 RFO step: Lambda0=1.149366492D-08 Lambda=-5.81327367D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01042316 RMS(Int)= 0.00006297 Iteration 2 RMS(Cart)= 0.00008009 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34464 0.00001 0.00000 0.00009 0.00009 4.34473 R2 2.05783 0.00000 0.00000 -0.00009 -0.00009 2.05774 R3 2.86237 0.00000 0.00000 0.00000 0.00000 2.86237 R4 2.61349 -0.00010 0.00000 -0.00017 -0.00017 2.61332 R5 4.35317 -0.00001 0.00000 0.00127 0.00127 4.35444 R6 2.05770 0.00000 0.00000 0.00008 0.00008 2.05778 R7 2.86209 0.00000 0.00000 0.00002 0.00002 2.86211 R8 2.61263 0.00007 0.00000 0.00017 0.00017 2.61281 R9 2.61422 -0.00004 0.00000 0.00004 0.00002 2.61424 R10 2.04342 0.00000 0.00000 0.00006 0.00006 2.04347 R11 2.63172 -0.00004 0.00000 -0.00056 -0.00057 2.63115 R12 2.04364 0.00000 0.00000 -0.00008 -0.00008 2.04355 R13 2.63278 -0.00019 0.00000 0.00032 0.00031 2.63309 R14 2.07639 -0.00001 0.00000 -0.00008 -0.00008 2.07630 R15 2.07539 0.00001 0.00000 0.00025 0.00025 2.07563 R16 2.94352 0.00000 0.00000 -0.00005 -0.00005 2.94347 R17 2.07566 0.00000 0.00000 -0.00024 -0.00024 2.07542 R18 2.07619 0.00001 0.00000 0.00008 0.00008 2.07627 R19 2.05424 0.00001 0.00000 0.00003 0.00003 2.05428 R20 2.66729 0.00000 0.00000 0.00003 0.00003 2.66732 R21 2.05434 -0.00001 0.00000 -0.00002 -0.00002 2.05432 R22 2.68468 -0.00002 0.00000 0.00074 0.00076 2.68544 R23 2.68433 0.00000 0.00000 -0.00074 -0.00073 2.68361 R24 2.08711 0.00003 0.00000 -0.00005 -0.00005 2.08706 R25 2.06666 -0.00001 0.00000 -0.00002 -0.00002 2.06664 A1 1.73719 -0.00001 0.00000 -0.00259 -0.00259 1.73461 A2 1.64247 0.00000 0.00000 0.00317 0.00315 1.64561 A3 1.69908 0.00000 0.00000 0.00157 0.00159 1.70067 A4 2.02304 0.00000 0.00000 0.00094 0.00097 2.02401 A5 2.07658 -0.00001 0.00000 0.00066 0.00066 2.07724 A6 2.10707 0.00001 0.00000 -0.00254 -0.00256 2.10450 A7 1.73513 0.00002 0.00000 0.00231 0.00231 1.73744 A8 1.64503 0.00001 0.00000 -0.00343 -0.00345 1.64158 A9 1.69841 -0.00002 0.00000 -0.00110 -0.00109 1.69732 A10 2.02432 -0.00001 0.00000 -0.00102 -0.00099 2.02333 A11 2.07747 0.00000 0.00000 -0.00047 -0.00047 2.07700 A12 2.10495 0.00000 0.00000 0.00244 0.00241 2.10736 A13 1.86717 0.00002 0.00000 -0.00023 -0.00027 1.86690 A14 1.54522 0.00002 0.00000 -0.00214 -0.00212 1.54310 A15 1.78366 -0.00002 0.00000 0.00428 0.00430 1.78796 A16 2.22187 -0.00001 0.00000 -0.00038 -0.00039 2.22148 A17 1.90233 0.00000 0.00000 -0.00030 -0.00029 1.90204 A18 2.03255 0.00000 0.00000 -0.00005 -0.00005 2.03250 A19 1.86952 -0.00001 0.00000 0.00021 0.00017 1.86969 A20 1.54627 0.00000 0.00000 0.00118 0.00119 1.54746 A21 1.78748 -0.00005 0.00000 -0.00280 -0.00278 1.78470 A22 2.22006 0.00000 0.00000 0.00044 0.00043 2.22050 A23 1.90101 0.00004 0.00000 0.00044 0.00044 1.90146 A24 2.03195 -0.00001 0.00000 -0.00033 -0.00033 2.03163 A25 1.88497 0.00002 0.00000 0.00147 0.00150 1.88647 A26 1.92349 0.00000 0.00000 -0.00106 -0.00103 1.92247 A27 1.96944 -0.00003 0.00000 -0.00018 -0.00027 1.96917 A28 1.83849 -0.00001 0.00000 -0.00059 -0.00061 1.83788 A29 1.90535 0.00001 0.00000 0.00017 0.00020 1.90555 A30 1.93663 0.00001 0.00000 0.00021 0.00024 1.93687 A31 1.96891 0.00002 0.00000 0.00040 0.00030 1.96921 A32 1.92208 0.00000 0.00000 0.00109 0.00112 1.92321 A33 1.88689 -0.00001 0.00000 -0.00161 -0.00158 1.88531 A34 1.93674 -0.00001 0.00000 -0.00021 -0.00019 1.93655 A35 1.90583 0.00000 0.00000 -0.00033 -0.00030 1.90553 A36 1.83800 0.00000 0.00000 0.00062 0.00061 1.83861 A37 2.09639 -0.00001 0.00000 0.00070 0.00071 2.09710 A38 2.06886 0.00003 0.00000 -0.00032 -0.00035 2.06851 A39 2.09028 -0.00001 0.00000 0.00010 0.00011 2.09039 A40 2.06900 -0.00003 0.00000 0.00038 0.00036 2.06936 A41 2.09694 0.00002 0.00000 -0.00063 -0.00062 2.09632 A42 2.09020 0.00001 0.00000 -0.00009 -0.00008 2.09012 A43 1.84766 -0.00004 0.00000 -0.00005 -0.00007 1.84759 A44 1.84806 -0.00001 0.00000 0.00007 0.00005 1.84811 A45 1.87289 0.00000 0.00000 0.00019 0.00019 1.87309 A46 1.91760 0.00002 0.00000 0.00005 0.00005 1.91765 A47 1.91216 -0.00001 0.00000 -0.00053 -0.00054 1.91162 A48 1.91771 0.00004 0.00000 -0.00025 -0.00025 1.91746 A49 1.91255 -0.00003 0.00000 0.00055 0.00055 1.91310 A50 1.93005 -0.00002 0.00000 -0.00001 -0.00001 1.93004 D1 -3.11490 0.00000 0.00000 0.01075 0.01074 -3.10416 D2 0.92203 0.00000 0.00000 0.00979 0.00979 0.93182 D3 -1.11596 0.00001 0.00000 0.01009 0.01008 -1.10588 D4 1.12365 0.00000 0.00000 0.00950 0.00947 1.13312 D5 -1.12261 0.00000 0.00000 0.00854 0.00853 -1.11408 D6 3.12259 0.00001 0.00000 0.00884 0.00881 3.13141 D7 -1.00075 -0.00001 0.00000 0.01121 0.01121 -0.98954 D8 3.03618 -0.00001 0.00000 0.01026 0.01026 3.04644 D9 0.99820 0.00000 0.00000 0.01055 0.01055 1.00874 D10 -1.22167 0.00000 0.00000 0.01512 0.01513 -1.20654 D11 0.95268 0.00001 0.00000 0.01596 0.01597 0.96865 D12 2.95222 0.00000 0.00000 0.01639 0.01641 2.96863 D13 -3.01376 0.00001 0.00000 0.01624 0.01625 -2.99751 D14 -0.83941 0.00002 0.00000 0.01709 0.01708 -0.82233 D15 1.16013 0.00002 0.00000 0.01751 0.01752 1.17765 D16 0.54220 0.00000 0.00000 0.01846 0.01846 0.56066 D17 2.71655 0.00000 0.00000 0.01930 0.01929 2.73584 D18 -1.56709 0.00000 0.00000 0.01973 0.01973 -1.54736 D19 -1.73957 0.00000 0.00000 0.00061 0.00060 -1.73898 D20 1.15100 0.00001 0.00000 0.00273 0.00271 1.15371 D21 0.09668 -0.00001 0.00000 -0.00130 -0.00130 0.09538 D22 2.98725 -0.00001 0.00000 0.00082 0.00082 2.98807 D23 2.81146 0.00000 0.00000 -0.00354 -0.00353 2.80793 D24 -0.58116 0.00001 0.00000 -0.00143 -0.00141 -0.58257 D25 3.10645 0.00000 0.00000 0.01076 0.01077 3.11722 D26 -0.92944 -0.00001 0.00000 0.00952 0.00952 -0.91993 D27 1.10860 0.00000 0.00000 0.00932 0.00933 1.11792 D28 -1.13055 -0.00001 0.00000 0.00933 0.00936 -1.12119 D29 1.11674 -0.00001 0.00000 0.00809 0.00811 1.12485 D30 -3.12841 0.00000 0.00000 0.00789 0.00792 -3.12049 D31 0.99207 0.00000 0.00000 0.01097 0.01098 1.00305 D32 -3.04382 -0.00001 0.00000 0.00973 0.00972 -3.03410 D33 -1.00578 0.00000 0.00000 0.00953 0.00953 -0.99625 D34 -2.97008 0.00000 0.00000 0.01648 0.01646 -2.95362 D35 -0.97027 0.00000 0.00000 0.01603 0.01603 -0.95424 D36 1.20540 -0.00001 0.00000 0.01537 0.01536 1.22075 D37 -1.17876 0.00002 0.00000 0.01712 0.01711 -1.16164 D38 0.82105 0.00002 0.00000 0.01667 0.01668 0.83773 D39 2.99672 0.00002 0.00000 0.01601 0.01600 3.01273 D40 1.54884 0.00001 0.00000 0.01942 0.01942 1.56826 D41 -2.73454 0.00001 0.00000 0.01897 0.01898 -2.71555 D42 -0.55886 0.00001 0.00000 0.01831 0.01831 -0.54055 D43 -1.15343 0.00000 0.00000 0.00294 0.00295 -1.15048 D44 1.73993 0.00000 0.00000 0.00139 0.00140 1.74133 D45 -2.98709 -0.00001 0.00000 0.00102 0.00102 -2.98607 D46 -0.09373 -0.00001 0.00000 -0.00053 -0.00053 -0.09426 D47 0.58087 0.00000 0.00000 -0.00125 -0.00126 0.57960 D48 -2.80896 0.00000 0.00000 -0.00280 -0.00281 -2.81178 D49 0.00506 -0.00001 0.00000 -0.01282 -0.01282 -0.00776 D50 1.77877 -0.00002 0.00000 -0.01086 -0.01088 1.76790 D51 -1.91622 0.00004 0.00000 -0.00990 -0.00991 -1.92612 D52 -1.76612 -0.00004 0.00000 -0.00959 -0.00957 -1.77569 D53 0.00759 -0.00005 0.00000 -0.00763 -0.00763 -0.00004 D54 2.59579 0.00001 0.00000 -0.00666 -0.00666 2.58913 D55 1.92143 -0.00002 0.00000 -0.00815 -0.00814 1.91329 D56 -2.58804 -0.00003 0.00000 -0.00619 -0.00619 -2.59424 D57 0.00015 0.00003 0.00000 -0.00522 -0.00522 -0.00507 D58 2.15580 0.00001 0.00000 0.00509 0.00507 2.16087 D59 0.18393 0.00000 0.00000 0.00347 0.00347 0.18740 D60 -2.47817 0.00002 0.00000 0.00484 0.00484 -2.47333 D61 -2.16001 -0.00002 0.00000 0.00558 0.00560 -2.15441 D62 -0.18422 -0.00004 0.00000 0.00467 0.00467 -0.17955 D63 2.47095 0.00001 0.00000 0.00576 0.00576 2.47671 D64 0.01156 0.00000 0.00000 -0.02482 -0.02482 -0.01326 D65 -2.15475 -0.00001 0.00000 -0.02639 -0.02638 -2.18113 D66 2.11002 -0.00001 0.00000 -0.02683 -0.02684 2.08319 D67 -2.08448 -0.00001 0.00000 -0.02668 -0.02667 -2.11115 D68 2.03240 -0.00002 0.00000 -0.02825 -0.02824 2.00416 D69 0.01398 -0.00001 0.00000 -0.02869 -0.02869 -0.01471 D70 2.18005 -0.00001 0.00000 -0.02618 -0.02619 2.15385 D71 0.01373 -0.00002 0.00000 -0.02775 -0.02775 -0.01402 D72 -2.00468 -0.00002 0.00000 -0.02819 -0.02821 -2.03289 D73 0.00422 0.00000 0.00000 -0.00688 -0.00688 -0.00266 D74 -2.89012 0.00000 0.00000 -0.00525 -0.00525 -2.89537 D75 2.89569 0.00000 0.00000 -0.00468 -0.00468 2.89101 D76 0.00135 0.00000 0.00000 -0.00306 -0.00306 -0.00170 D77 -0.29633 -0.00002 0.00000 -0.00063 -0.00064 -0.29697 D78 1.78805 0.00004 0.00000 -0.00079 -0.00079 1.78726 D79 -2.37149 0.00002 0.00000 -0.00111 -0.00111 -2.37260 D80 0.29649 0.00005 0.00000 -0.00255 -0.00254 0.29395 D81 -1.78781 0.00000 0.00000 -0.00258 -0.00258 -1.79039 D82 2.37139 0.00002 0.00000 -0.00277 -0.00276 2.36863 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.047536 0.001800 NO RMS Displacement 0.010423 0.001200 NO Predicted change in Energy=-2.945388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103635 1.365567 0.358318 2 6 0 1.111898 -1.367270 0.358445 3 6 0 -0.718344 -0.694958 -0.869510 4 6 0 -0.714841 0.688422 -0.874815 5 1 0 0.962681 2.444002 0.305073 6 1 0 0.977847 -2.446658 0.306228 7 6 0 2.114299 -0.776757 -0.611293 8 1 0 3.113026 -1.140762 -0.333336 9 1 0 1.935598 -1.164748 -1.623203 10 6 0 2.116929 0.780841 -0.603788 11 1 0 1.953733 1.178790 -1.614328 12 1 0 3.112642 1.138683 -0.307689 13 6 0 0.782232 0.704060 1.529450 14 1 0 0.312723 1.241896 2.349223 15 6 0 0.788218 -0.707412 1.529559 16 1 0 0.324604 -1.248841 2.350351 17 1 0 -0.390978 -1.353848 -1.661995 18 1 0 -0.383871 1.338725 -1.672936 19 8 0 -1.782600 -1.142105 -0.091024 20 8 0 -1.781732 1.146467 -0.104476 21 6 0 -2.579144 0.004678 0.173280 22 1 0 -3.470126 0.001459 -0.479325 23 1 0 -2.873947 0.010187 1.226401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732850 0.000000 3 C 3.012131 2.304270 0.000000 4 C 2.299130 3.013930 1.383394 0.000000 5 H 1.088910 3.814566 3.749475 2.699682 0.000000 6 H 3.814655 1.088932 2.707005 3.753502 4.890684 7 C 2.559519 1.514565 2.845564 3.196908 3.541079 8 H 3.285989 2.129408 3.894306 4.276876 4.228721 9 H 3.319802 2.155557 2.798600 3.319510 4.205698 10 C 1.514701 2.559368 3.207392 2.846211 2.219105 11 H 2.156128 3.329105 3.347489 2.812228 2.503408 12 H 2.128650 3.275136 4.284196 3.895380 2.588757 13 C 1.382910 2.402153 3.156578 2.832307 2.135195 14 H 2.145819 3.377814 3.895477 3.428796 2.458873 15 C 2.401777 1.382638 2.832916 3.160467 3.385442 16 H 3.377900 2.145121 3.429582 3.903220 4.269355 17 H 3.702803 2.518133 1.081359 2.212556 4.486137 18 H 2.517814 3.699492 2.212065 1.081403 2.635785 19 O 3.849763 2.937829 1.392344 2.259484 4.533611 20 O 2.930448 3.860864 2.259849 1.393372 3.063191 21 C 3.930537 3.942121 2.244878 2.245359 4.302581 22 H 4.845794 4.854917 2.865230 2.867041 5.121629 23 H 4.290895 4.305542 3.088154 3.088179 4.635949 6 7 8 9 10 6 H 0.000000 7 C 2.218544 0.000000 8 H 2.583291 1.098733 0.000000 9 H 2.506648 1.098378 1.746616 0.000000 10 C 3.541523 1.557618 2.181263 2.203951 0.000000 11 H 4.217198 2.203639 2.892269 2.343624 1.098266 12 H 4.217690 2.181232 2.279589 2.902034 1.098713 13 C 3.385492 2.924038 3.507981 3.842124 2.517542 14 H 4.268682 4.010647 4.551360 4.919942 3.491133 15 C 2.134824 2.519235 3.010465 3.386081 2.920880 16 H 2.457626 3.492449 3.871582 4.288531 4.007365 17 H 2.634733 2.777305 3.753503 2.334570 3.459233 18 H 4.483356 3.441395 4.491177 3.413178 2.776385 19 O 3.078918 3.948415 4.901619 4.021577 4.378010 20 O 4.549121 4.374325 5.407629 4.633227 3.947475 21 C 4.321910 4.822303 5.828335 4.997780 4.822797 22 H 5.137590 5.639932 6.683103 5.647154 5.642527 23 H 4.660377 5.373918 6.292956 5.712481 5.371438 11 12 13 14 15 11 H 0.000000 12 H 1.746993 0.000000 13 C 3.388380 2.999130 0.000000 14 H 4.290296 3.861267 1.087076 0.000000 15 C 3.847104 3.490915 1.411485 2.167428 0.000000 16 H 4.926066 4.531953 2.167285 2.490765 1.087098 17 H 3.451694 4.508016 3.974510 4.829384 3.463293 18 H 2.343802 3.758925 3.466680 4.083183 3.976989 19 O 4.654803 5.404843 3.551426 4.003579 3.069910 20 O 4.029193 4.898597 3.072353 3.227459 3.565331 21 C 5.012091 5.823549 3.691501 3.824700 3.699417 22 H 5.665032 6.682482 4.755142 4.883576 4.761471 23 H 5.722051 6.282211 3.733757 3.596206 3.744102 16 17 18 19 20 16 H 0.000000 17 H 4.077009 0.000000 18 H 4.835728 2.692604 0.000000 19 O 3.226765 2.109360 3.257822 0.000000 20 O 4.024963 3.257551 2.109750 2.288612 0.000000 21 C 3.839622 3.162578 3.163450 1.421074 1.420105 22 H 4.895946 3.566051 3.569027 2.075153 2.074181 23 H 3.616510 4.045808 4.046189 2.062625 2.062838 21 22 23 21 C 0.000000 22 H 1.104424 0.000000 23 H 1.093619 1.806933 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 1.097457 1.365242 0.294287 2 6 0 1.109281 -1.367543 0.279589 3 6 0 -0.757016 -0.691407 -0.890642 4 6 0 -0.755471 0.691985 -0.888665 5 1 0 0.953600 2.443738 0.250947 6 1 0 0.975164 -2.446832 0.225561 7 6 0 2.082079 -0.770441 -0.715920 8 1 0 3.088992 -1.134456 -0.469272 9 1 0 1.874323 -1.153328 -1.724219 10 6 0 2.082899 0.787097 -0.700184 11 1 0 1.889657 1.190153 -1.703374 12 1 0 3.086390 1.144819 -0.431462 13 6 0 0.811356 0.697075 1.470781 14 1 0 0.365358 1.229876 2.306809 15 6 0 0.819181 -0.714368 1.463183 16 1 0 0.380512 -1.260811 2.294298 17 1 0 -0.452143 -1.345613 -1.695878 18 1 0 -0.448867 1.346987 -1.692654 19 8 0 -1.797431 -1.144222 -0.083723 20 8 0 -1.799939 1.144388 -0.084984 21 6 0 -2.587385 -0.000018 0.209907 22 1 0 -3.497094 -0.001080 -0.416337 23 1 0 -2.851224 -0.000516 1.271223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528029 0.9984625 0.9269928 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0496232332 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002779 -0.000155 -0.000580 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490584231 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016008 -0.000036501 0.000064348 2 6 0.000017446 -0.000029777 0.000010686 3 6 0.000096485 0.000068161 -0.000102159 4 6 -0.000288089 -0.000062280 0.000041120 5 1 0.000015991 0.000000378 0.000023532 6 1 -0.000011109 -0.000003631 0.000004798 7 6 0.000019969 -0.000012975 -0.000005663 8 1 -0.000007414 0.000004225 -0.000001078 9 1 0.000003640 -0.000010596 -0.000003427 10 6 -0.000033922 0.000017644 -0.000000791 11 1 -0.000011107 -0.000010697 -0.000000772 12 1 0.000004942 0.000015686 -0.000008434 13 6 0.000026134 0.000040843 -0.000094507 14 1 -0.000006695 -0.000002389 -0.000000476 15 6 -0.000051383 0.000009697 0.000039693 16 1 -0.000009411 0.000001622 -0.000008701 17 1 0.000050976 0.000010017 0.000009887 18 1 -0.000030954 -0.000013582 -0.000015559 19 8 -0.000077659 0.000177808 0.000073807 20 8 0.000394684 0.000102972 0.000046584 21 6 -0.000023202 -0.000254366 -0.000091839 22 1 -0.000063692 -0.000044746 0.000019546 23 1 0.000000378 0.000032489 -0.000000596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394684 RMS 0.000079548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192760 RMS 0.000033970 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00064 0.00206 0.00421 0.00528 Eigenvalues --- 0.01344 0.01444 0.01494 0.01602 0.02301 Eigenvalues --- 0.02437 0.02552 0.02839 0.03214 0.03539 Eigenvalues --- 0.03627 0.04080 0.04362 0.04660 0.05187 Eigenvalues --- 0.05192 0.05474 0.07190 0.07215 0.07507 Eigenvalues --- 0.07543 0.07947 0.08526 0.09189 0.09511 Eigenvalues --- 0.09675 0.10141 0.10658 0.11008 0.11803 Eigenvalues --- 0.11868 0.12688 0.14572 0.18605 0.18978 Eigenvalues --- 0.23205 0.25516 0.25819 0.25891 0.28656 Eigenvalues --- 0.29298 0.29887 0.30412 0.31510 0.31910 Eigenvalues --- 0.31979 0.32750 0.33970 0.35262 0.35270 Eigenvalues --- 0.35975 0.36066 0.37365 0.38788 0.39100 Eigenvalues --- 0.41573 0.41595 0.43835 Eigenvectors required to have negative eigenvalues: R1 R5 D56 D54 D63 1 0.56327 0.56054 -0.17581 0.17274 0.15883 D60 R9 D24 D47 D50 1 -0.15569 -0.12359 0.11824 -0.11666 -0.11273 RFO step: Lambda0=3.452123578D-08 Lambda=-4.61758083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00556592 RMS(Int)= 0.00001791 Iteration 2 RMS(Cart)= 0.00002295 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34473 0.00000 0.00000 0.00393 0.00393 4.34866 R2 2.05774 0.00000 0.00000 0.00002 0.00002 2.05777 R3 2.86237 -0.00001 0.00000 -0.00015 -0.00015 2.86222 R4 2.61332 -0.00008 0.00000 -0.00027 -0.00027 2.61305 R5 4.35444 -0.00002 0.00000 -0.00591 -0.00591 4.34853 R6 2.05778 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.86211 0.00000 0.00000 0.00015 0.00015 2.86226 R8 2.61281 0.00002 0.00000 0.00024 0.00024 2.61305 R9 2.61424 -0.00009 0.00000 -0.00003 -0.00003 2.61420 R10 2.04347 0.00000 0.00000 0.00008 0.00008 2.04355 R11 2.63115 0.00002 0.00000 0.00108 0.00108 2.63223 R12 2.04355 -0.00001 0.00000 -0.00002 -0.00002 2.04354 R13 2.63309 -0.00019 0.00000 -0.00105 -0.00106 2.63204 R14 2.07630 -0.00001 0.00000 -0.00002 -0.00002 2.07629 R15 2.07563 0.00001 0.00000 -0.00011 -0.00011 2.07553 R16 2.94347 0.00002 0.00000 0.00008 0.00008 2.94355 R17 2.07542 0.00000 0.00000 0.00011 0.00011 2.07553 R18 2.07627 0.00001 0.00000 0.00002 0.00002 2.07629 R19 2.05428 0.00000 0.00000 0.00001 0.00001 2.05429 R20 2.66732 0.00000 0.00000 -0.00007 -0.00007 2.66725 R21 2.05432 0.00000 0.00000 -0.00004 -0.00004 2.05428 R22 2.68544 -0.00016 0.00000 -0.00130 -0.00130 2.68414 R23 2.68361 0.00017 0.00000 0.00110 0.00111 2.68472 R24 2.08706 0.00004 0.00000 0.00019 0.00019 2.08725 R25 2.06664 0.00000 0.00000 -0.00007 -0.00007 2.06657 A1 1.73461 0.00001 0.00000 0.00143 0.00143 1.73604 A2 1.64561 0.00001 0.00000 -0.00200 -0.00200 1.64361 A3 1.70067 -0.00002 0.00000 -0.00194 -0.00194 1.69873 A4 2.02401 0.00000 0.00000 -0.00024 -0.00023 2.02378 A5 2.07724 -0.00001 0.00000 -0.00030 -0.00030 2.07694 A6 2.10450 0.00001 0.00000 0.00162 0.00161 2.10611 A7 1.73744 0.00001 0.00000 -0.00116 -0.00116 1.73629 A8 1.64158 0.00000 0.00000 0.00253 0.00253 1.64411 A9 1.69732 -0.00003 0.00000 0.00119 0.00120 1.69852 A10 2.02333 0.00000 0.00000 0.00030 0.00030 2.02363 A11 2.07700 0.00000 0.00000 0.00003 0.00003 2.07703 A12 2.10736 0.00001 0.00000 -0.00140 -0.00141 2.10595 A13 1.86690 0.00003 0.00000 0.00154 0.00153 1.86843 A14 1.54310 0.00000 0.00000 0.00262 0.00262 1.54572 A15 1.78796 -0.00005 0.00000 -0.00256 -0.00255 1.78541 A16 2.22148 0.00001 0.00000 -0.00042 -0.00043 2.22106 A17 1.90204 -0.00003 0.00000 -0.00063 -0.00064 1.90141 A18 2.03250 0.00003 0.00000 -0.00001 0.00000 2.03250 A19 1.86969 -0.00001 0.00000 -0.00137 -0.00138 1.86831 A20 1.54746 0.00003 0.00000 -0.00163 -0.00163 1.54583 A21 1.78470 -0.00009 0.00000 0.00023 0.00023 1.78493 A22 2.22050 -0.00002 0.00000 0.00037 0.00037 2.22087 A23 1.90146 0.00006 0.00000 0.00030 0.00029 1.90175 A24 2.03163 -0.00001 0.00000 0.00094 0.00094 2.03257 A25 1.88647 0.00001 0.00000 -0.00066 -0.00065 1.88581 A26 1.92247 0.00000 0.00000 0.00033 0.00034 1.92281 A27 1.96917 -0.00002 0.00000 0.00011 0.00008 1.96925 A28 1.83788 0.00000 0.00000 0.00039 0.00039 1.83827 A29 1.90555 0.00001 0.00000 0.00000 0.00000 1.90556 A30 1.93687 0.00001 0.00000 -0.00017 -0.00016 1.93670 A31 1.96921 0.00000 0.00000 -0.00008 -0.00011 1.96911 A32 1.92321 0.00000 0.00000 -0.00049 -0.00048 1.92272 A33 1.88531 -0.00001 0.00000 0.00078 0.00078 1.88609 A34 1.93655 0.00000 0.00000 0.00010 0.00011 1.93666 A35 1.90553 0.00000 0.00000 0.00008 0.00009 1.90561 A36 1.83861 0.00000 0.00000 -0.00037 -0.00038 1.83823 A37 2.09710 -0.00001 0.00000 -0.00047 -0.00046 2.09664 A38 2.06851 0.00002 0.00000 0.00052 0.00051 2.06903 A39 2.09039 -0.00001 0.00000 -0.00017 -0.00016 2.09022 A40 2.06936 -0.00002 0.00000 -0.00051 -0.00052 2.06885 A41 2.09632 0.00001 0.00000 0.00041 0.00041 2.09674 A42 2.09012 0.00001 0.00000 0.00014 0.00014 2.09027 A43 1.84759 0.00003 0.00000 -0.00009 -0.00010 1.84749 A44 1.84811 -0.00002 0.00000 -0.00085 -0.00086 1.84725 A45 1.87309 -0.00005 0.00000 -0.00046 -0.00047 1.87262 A46 1.91765 0.00001 0.00000 0.00028 0.00028 1.91794 A47 1.91162 0.00001 0.00000 0.00075 0.00075 1.91237 A48 1.91746 0.00008 0.00000 0.00049 0.00049 1.91796 A49 1.91310 -0.00003 0.00000 -0.00102 -0.00102 1.91208 A50 1.93004 -0.00003 0.00000 -0.00005 -0.00005 1.92998 D1 -3.10416 -0.00001 0.00000 -0.00568 -0.00568 -3.10984 D2 0.93182 0.00000 0.00000 -0.00516 -0.00516 0.92665 D3 -1.10588 0.00001 0.00000 -0.00577 -0.00577 -1.11165 D4 1.13312 -0.00001 0.00000 -0.00523 -0.00523 1.12789 D5 -1.11408 0.00000 0.00000 -0.00471 -0.00472 -1.11880 D6 3.13141 0.00001 0.00000 -0.00532 -0.00533 3.12608 D7 -0.98954 -0.00003 0.00000 -0.00616 -0.00616 -0.99570 D8 3.04644 -0.00001 0.00000 -0.00564 -0.00564 3.04080 D9 1.00874 0.00000 0.00000 -0.00625 -0.00625 1.00249 D10 -1.20654 0.00000 0.00000 -0.00730 -0.00730 -1.21383 D11 0.96865 0.00000 0.00000 -0.00760 -0.00760 0.96105 D12 2.96863 0.00000 0.00000 -0.00788 -0.00787 2.96076 D13 -2.99751 -0.00001 0.00000 -0.00784 -0.00784 -3.00535 D14 -0.82233 -0.00001 0.00000 -0.00814 -0.00814 -0.83047 D15 1.17765 -0.00001 0.00000 -0.00842 -0.00841 1.16924 D16 0.56066 -0.00001 0.00000 -0.01051 -0.01051 0.55015 D17 2.73584 -0.00001 0.00000 -0.01081 -0.01081 2.72503 D18 -1.54736 -0.00001 0.00000 -0.01108 -0.01108 -1.55844 D19 -1.73898 0.00001 0.00000 -0.00089 -0.00090 -1.73987 D20 1.15371 0.00000 0.00000 -0.00142 -0.00143 1.15228 D21 0.09538 0.00001 0.00000 -0.00047 -0.00047 0.09491 D22 2.98807 0.00000 0.00000 -0.00101 -0.00100 2.98706 D23 2.80793 0.00001 0.00000 0.00231 0.00231 2.81024 D24 -0.58257 0.00000 0.00000 0.00178 0.00178 -0.58079 D25 3.11722 -0.00002 0.00000 -0.00577 -0.00578 3.11145 D26 -0.91993 -0.00001 0.00000 -0.00494 -0.00494 -0.92486 D27 1.11792 0.00002 0.00000 -0.00454 -0.00454 1.11338 D28 -1.12119 -0.00002 0.00000 -0.00509 -0.00509 -1.12628 D29 1.12485 -0.00001 0.00000 -0.00426 -0.00425 1.12059 D30 -3.12049 0.00002 0.00000 -0.00386 -0.00385 -3.12435 D31 1.00305 -0.00002 0.00000 -0.00584 -0.00584 0.99720 D32 -3.03410 0.00000 0.00000 -0.00501 -0.00501 -3.03911 D33 -0.99625 0.00003 0.00000 -0.00461 -0.00461 -1.00086 D34 -2.95362 -0.00002 0.00000 -0.00803 -0.00803 -2.96165 D35 -0.95424 -0.00002 0.00000 -0.00775 -0.00776 -0.96200 D36 1.22075 -0.00002 0.00000 -0.00764 -0.00765 1.21311 D37 -1.16164 0.00000 0.00000 -0.00798 -0.00798 -1.16963 D38 0.83773 0.00000 0.00000 -0.00771 -0.00771 0.83002 D39 3.01273 -0.00001 0.00000 -0.00759 -0.00760 3.00513 D40 1.56826 0.00001 0.00000 -0.01074 -0.01074 1.55752 D41 -2.71555 0.00001 0.00000 -0.01047 -0.01046 -2.72602 D42 -0.54055 0.00001 0.00000 -0.01035 -0.01035 -0.55091 D43 -1.15048 0.00000 0.00000 -0.00178 -0.00178 -1.15226 D44 1.74133 0.00000 0.00000 -0.00159 -0.00159 1.73974 D45 -2.98607 0.00000 0.00000 -0.00115 -0.00115 -2.98722 D46 -0.09426 0.00000 0.00000 -0.00096 -0.00096 -0.09522 D47 0.57960 -0.00002 0.00000 0.00164 0.00164 0.58124 D48 -2.81178 -0.00001 0.00000 0.00184 0.00183 -2.80994 D49 -0.00776 0.00002 0.00000 0.00698 0.00698 -0.00078 D50 1.76790 0.00004 0.00000 0.00381 0.00381 1.77171 D51 -1.92612 0.00010 0.00000 0.00724 0.00724 -1.91889 D52 -1.77569 -0.00001 0.00000 0.00238 0.00238 -1.77331 D53 -0.00004 0.00001 0.00000 -0.00078 -0.00078 -0.00082 D54 2.58913 0.00007 0.00000 0.00264 0.00264 2.59177 D55 1.91329 -0.00004 0.00000 0.00449 0.00449 1.91778 D56 -2.59424 -0.00002 0.00000 0.00132 0.00132 -2.59292 D57 -0.00507 0.00004 0.00000 0.00474 0.00475 -0.00033 D58 2.16087 0.00001 0.00000 -0.00031 -0.00031 2.16056 D59 0.18740 0.00001 0.00000 -0.00060 -0.00060 0.18680 D60 -2.47333 -0.00001 0.00000 0.00137 0.00138 -2.47195 D61 -2.15441 -0.00002 0.00000 -0.00537 -0.00536 -2.15977 D62 -0.17955 -0.00005 0.00000 -0.00669 -0.00669 -0.18624 D63 2.47671 0.00000 0.00000 -0.00386 -0.00386 2.47285 D64 -0.01326 0.00001 0.00000 0.01366 0.01366 0.00041 D65 -2.18113 0.00001 0.00000 0.01429 0.01430 -2.16684 D66 2.08319 0.00001 0.00000 0.01464 0.01464 2.09783 D67 -2.11115 0.00001 0.00000 0.01443 0.01443 -2.09672 D68 2.00416 0.00000 0.00000 0.01506 0.01506 2.01922 D69 -0.01471 0.00000 0.00000 0.01541 0.01541 0.00070 D70 2.15385 0.00000 0.00000 0.01406 0.01405 2.16790 D71 -0.01402 0.00000 0.00000 0.01469 0.01469 0.00066 D72 -2.03289 0.00000 0.00000 0.01504 0.01503 -2.01786 D73 -0.00266 0.00001 0.00000 0.00248 0.00248 -0.00018 D74 -2.89537 0.00001 0.00000 0.00224 0.00224 -2.89313 D75 2.89101 0.00001 0.00000 0.00190 0.00190 2.89291 D76 -0.00170 0.00001 0.00000 0.00167 0.00167 -0.00004 D77 -0.29697 -0.00002 0.00000 -0.00353 -0.00353 -0.30049 D78 1.78726 0.00005 0.00000 -0.00305 -0.00305 1.78421 D79 -2.37260 0.00004 0.00000 -0.00245 -0.00245 -2.37505 D80 0.29395 0.00005 0.00000 0.00631 0.00632 0.30027 D81 -1.79039 0.00002 0.00000 0.00597 0.00597 -1.78442 D82 2.36863 0.00002 0.00000 0.00638 0.00638 2.37501 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.025199 0.001800 NO RMS Displacement 0.005565 0.001200 NO Predicted change in Energy=-2.301769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107506 1.366246 0.358615 2 6 0 1.108073 -1.366551 0.357734 3 6 0 -0.716587 -0.691821 -0.871334 4 6 0 -0.716450 0.691555 -0.871648 5 1 0 0.969621 2.445142 0.306410 6 1 0 0.970998 -2.445517 0.304764 7 6 0 2.115920 -0.778387 -0.607904 8 1 0 3.113214 -1.139076 -0.320675 9 1 0 1.945304 -1.171259 -1.619265 10 6 0 2.115399 0.779272 -0.607659 11 1 0 1.943848 1.172304 -1.618800 12 1 0 3.112635 1.140598 -0.321024 13 6 0 0.784932 0.705070 1.529440 14 1 0 0.317972 1.244337 2.349737 15 6 0 0.785318 -0.706378 1.529074 16 1 0 0.318696 -1.246365 2.349084 17 1 0 -0.388644 -1.346705 -1.666950 18 1 0 -0.387679 1.345847 -1.667402 19 8 0 -1.780937 -1.143711 -0.094697 20 8 0 -1.780761 1.144426 -0.095710 21 6 0 -2.578954 0.000350 0.173248 22 1 0 -3.468178 0.000065 -0.481927 23 1 0 -2.876762 0.000975 1.225496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732797 0.000000 3 C 3.012595 2.301141 0.000000 4 C 2.301211 3.012650 1.383376 0.000000 5 H 1.088924 3.814553 3.751122 2.702911 0.000000 6 H 3.814587 1.088927 2.703072 3.751352 4.890660 7 C 2.559396 1.514645 2.846047 3.201969 3.541343 8 H 3.280387 2.128985 3.894950 4.280316 4.223132 9 H 3.324583 2.155834 2.806229 3.333758 4.211715 10 C 1.514620 2.559540 3.202153 2.845480 2.218885 11 H 2.155749 3.324303 3.333404 2.804735 2.505129 12 H 2.129171 3.280972 4.280600 3.894447 2.586120 13 C 1.382765 2.401860 3.157464 2.831882 2.134892 14 H 2.145412 3.377732 3.897989 3.428253 2.458001 15 C 2.401989 1.382765 2.831587 3.158004 3.385403 16 H 3.377858 2.145469 3.427889 3.898740 4.268893 17 H 3.701551 2.517915 1.081399 2.212344 4.485214 18 H 2.518083 3.700750 2.212237 1.081394 2.635650 19 O 3.853372 2.932700 1.392914 2.259422 4.539419 20 O 2.932184 3.854345 2.259615 1.392814 3.068903 21 C 3.935737 3.936575 2.244697 2.244659 4.311280 22 H 4.848695 4.849200 2.863843 2.863922 5.127762 23 H 4.299982 4.301401 3.089178 3.088991 4.649015 6 7 8 9 10 6 H 0.000000 7 C 2.218813 0.000000 8 H 2.585934 1.098724 0.000000 9 H 2.504973 1.098322 1.746822 0.000000 10 C 3.541389 1.557659 2.181296 2.203827 0.000000 11 H 4.211313 2.203795 2.897416 2.343564 1.098322 12 H 4.223558 2.181340 2.279674 2.897029 1.098724 13 C 3.385359 2.922399 3.499243 3.844662 2.518500 14 H 4.268885 4.008948 4.541490 4.923037 3.491879 15 C 2.134951 2.518404 3.004646 3.387288 2.922653 16 H 2.458192 3.491818 3.866323 4.289439 4.009199 17 H 2.635084 2.778022 3.757470 2.341018 3.451392 18 H 4.484404 3.450060 4.499419 3.432339 2.776593 19 O 3.070409 3.947446 4.899368 4.026157 4.375206 20 O 4.540951 4.375348 5.405181 4.644047 3.946580 21 C 4.312971 4.822704 5.826065 5.005465 4.822187 22 H 5.128941 5.639504 6.681195 5.654319 5.639087 23 H 4.651701 5.375466 6.290483 5.720063 5.374745 11 12 13 14 15 11 H 0.000000 12 H 1.746795 0.000000 13 C 3.387154 3.005346 0.000000 14 H 4.289283 3.867023 1.087082 0.000000 15 C 3.844574 3.500084 1.411448 2.167300 0.000000 16 H 4.922924 4.542374 2.167323 2.490702 1.087078 17 H 3.433401 4.500794 3.975421 4.831830 3.464502 18 H 2.338482 3.755937 3.464883 4.079909 3.975551 19 O 4.643365 5.405214 3.555207 4.010418 3.068152 20 O 4.024089 4.898582 3.068701 3.224108 3.556706 21 C 5.004064 5.825689 3.694810 3.831030 3.695410 22 H 5.653021 6.680853 4.757266 4.888913 4.757669 23 H 5.718419 6.289940 3.741141 3.607797 3.742103 16 17 18 19 20 16 H 0.000000 17 H 4.079084 0.000000 18 H 4.832255 2.692552 0.000000 19 O 3.223517 2.109897 3.257678 0.000000 20 O 4.012557 3.257686 2.109849 2.288137 0.000000 21 C 3.832093 3.162016 3.162284 1.420388 1.420690 22 H 4.889644 3.563930 3.564541 2.074838 2.075115 23 H 3.609606 4.046383 4.046366 2.062534 2.062592 21 22 23 21 C 0.000000 22 H 1.104524 0.000000 23 H 1.093579 1.806949 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 1.102489 1.366163 0.288453 2 6 0 1.103445 -1.366632 0.285432 3 6 0 -0.755857 -0.691271 -0.890208 4 6 0 -0.755940 0.692104 -0.889452 5 1 0 0.962998 2.445075 0.241067 6 1 0 0.965070 -2.445581 0.235583 7 6 0 2.083059 -0.777547 -0.708290 8 1 0 3.088245 -1.138284 -0.450097 9 1 0 1.883531 -1.169669 -1.714640 10 6 0 2.082309 0.780111 -0.706820 11 1 0 1.881733 1.173893 -1.712313 12 1 0 3.087309 1.141389 -0.448658 13 6 0 0.813769 0.704027 1.467544 14 1 0 0.370475 1.242579 2.301330 15 6 0 0.814358 -0.707420 1.466070 16 1 0 0.371558 -1.248121 2.298721 17 1 0 -0.450797 -1.345484 -1.695422 18 1 0 -0.450255 1.347067 -1.693810 19 8 0 -1.797398 -1.143946 -0.083680 20 8 0 -1.797599 1.144190 -0.082920 21 6 0 -2.587567 -0.000232 0.207958 22 1 0 -3.495237 -0.000166 -0.421412 23 1 0 -2.855036 -0.000471 1.268324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533193 0.9989136 0.9273266 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1248874930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001961 0.000159 0.000551 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586453 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 -0.000001875 -0.000000304 0.000002623 2 6 0.000009496 -0.000002609 0.000013950 3 6 -0.000048695 0.000010639 0.000004623 4 6 -0.000004184 0.000003422 -0.000011927 5 1 0.000008174 0.000001253 -0.000000443 6 1 -0.000001141 -0.000000354 0.000005398 7 6 -0.000004249 -0.000006961 -0.000000936 8 1 -0.000000355 -0.000004507 -0.000008155 9 1 -0.000006814 0.000001617 -0.000000082 10 6 -0.000001297 -0.000001413 -0.000001084 11 1 0.000003332 0.000000945 -0.000001630 12 1 -0.000002870 0.000001094 0.000002456 13 6 0.000002410 0.000008227 0.000002599 14 1 0.000000310 -0.000000399 0.000000245 15 6 -0.000009608 0.000002588 -0.000008750 16 1 -0.000003438 0.000001495 -0.000002688 17 1 0.000004218 0.000010087 -0.000002792 18 1 -0.000007892 0.000003176 -0.000002197 19 8 0.000072990 -0.000067597 0.000005244 20 8 -0.000030444 -0.000057886 0.000015260 21 6 0.000016838 0.000091113 -0.000015958 22 1 0.000001855 0.000017117 0.000001676 23 1 0.000003240 -0.000010744 0.000002567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091113 RMS 0.000019966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062806 RMS 0.000009243 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03892 0.00063 0.00306 0.00327 0.00531 Eigenvalues --- 0.01343 0.01444 0.01493 0.01603 0.02301 Eigenvalues --- 0.02439 0.02552 0.02835 0.03214 0.03527 Eigenvalues --- 0.03626 0.04079 0.04362 0.04658 0.05184 Eigenvalues --- 0.05192 0.05473 0.07165 0.07209 0.07507 Eigenvalues --- 0.07533 0.07951 0.08526 0.09187 0.09510 Eigenvalues --- 0.09674 0.10160 0.10659 0.11008 0.11803 Eigenvalues --- 0.11868 0.12686 0.14572 0.18604 0.18973 Eigenvalues --- 0.23189 0.25517 0.25825 0.25891 0.28656 Eigenvalues --- 0.29278 0.29886 0.30412 0.31510 0.31910 Eigenvalues --- 0.31981 0.32753 0.33972 0.35262 0.35270 Eigenvalues --- 0.35975 0.36066 0.37351 0.38788 0.39098 Eigenvalues --- 0.41572 0.41598 0.43835 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56209 0.56141 -0.17534 0.17365 0.15711 D60 R9 D24 D47 D16 1 -0.15567 -0.12352 0.11792 -0.11712 -0.11292 RFO step: Lambda0=2.412634700D-09 Lambda=-2.35886456D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076856 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34866 0.00001 0.00000 -0.00035 -0.00035 4.34830 R2 2.05777 0.00000 0.00000 0.00001 0.00001 2.05778 R3 2.86222 0.00000 0.00000 0.00002 0.00002 2.86224 R4 2.61305 0.00000 0.00000 0.00002 0.00002 2.61307 R5 4.34853 -0.00001 0.00000 0.00004 0.00004 4.34857 R6 2.05777 0.00000 0.00000 -0.00001 -0.00001 2.05777 R7 2.86226 0.00000 0.00000 -0.00003 -0.00003 2.86224 R8 2.61305 0.00000 0.00000 0.00001 0.00001 2.61305 R9 2.61420 0.00000 0.00000 0.00004 0.00004 2.61425 R10 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R11 2.63223 -0.00004 0.00000 -0.00013 -0.00013 2.63209 R12 2.04354 0.00000 0.00000 0.00002 0.00002 2.04355 R13 2.63204 -0.00001 0.00000 0.00005 0.00005 2.63209 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07552 R16 2.94355 0.00001 0.00000 0.00000 0.00000 2.94355 R17 2.07553 0.00000 0.00000 0.00001 0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05428 R20 2.66725 0.00000 0.00000 -0.00002 -0.00002 2.66723 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68414 0.00005 0.00000 0.00046 0.00046 2.68460 R23 2.68472 -0.00006 0.00000 -0.00051 -0.00051 2.68420 R24 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R25 2.06657 0.00000 0.00000 -0.00002 -0.00002 2.06654 A1 1.73604 0.00000 0.00000 0.00023 0.00023 1.73627 A2 1.64361 0.00000 0.00000 0.00020 0.00020 1.64381 A3 1.69873 -0.00001 0.00000 -0.00022 -0.00022 1.69851 A4 2.02378 0.00000 0.00000 -0.00015 -0.00015 2.02363 A5 2.07694 0.00000 0.00000 0.00003 0.00003 2.07697 A6 2.10611 0.00000 0.00000 0.00003 0.00003 2.10615 A7 1.73629 0.00000 0.00000 -0.00010 -0.00010 1.73618 A8 1.64411 0.00000 0.00000 -0.00011 -0.00011 1.64400 A9 1.69852 -0.00001 0.00000 0.00006 0.00006 1.69858 A10 2.02363 0.00000 0.00000 0.00010 0.00010 2.02373 A11 2.07703 0.00000 0.00000 -0.00006 -0.00006 2.07697 A12 2.10595 0.00000 0.00000 0.00002 0.00002 2.10597 A13 1.86843 0.00000 0.00000 -0.00009 -0.00009 1.86834 A14 1.54572 0.00001 0.00000 0.00032 0.00032 1.54605 A15 1.78541 -0.00002 0.00000 -0.00055 -0.00055 1.78486 A16 2.22106 -0.00001 0.00000 -0.00024 -0.00024 2.22082 A17 1.90141 0.00001 0.00000 0.00026 0.00026 1.90166 A18 2.03250 0.00000 0.00000 0.00010 0.00010 2.03260 A19 1.86831 0.00000 0.00000 0.00010 0.00010 1.86841 A20 1.54583 0.00001 0.00000 0.00004 0.00004 1.54587 A21 1.78493 -0.00001 0.00000 0.00017 0.00017 1.78510 A22 2.22087 0.00000 0.00000 0.00011 0.00011 2.22097 A23 1.90175 0.00000 0.00000 -0.00027 -0.00027 1.90148 A24 2.03257 0.00000 0.00000 0.00002 0.00002 2.03259 A25 1.88581 0.00000 0.00000 0.00011 0.00011 1.88592 A26 1.92281 0.00000 0.00000 -0.00003 -0.00003 1.92278 A27 1.96925 0.00000 0.00000 -0.00008 -0.00008 1.96917 A28 1.83827 0.00000 0.00000 0.00000 0.00000 1.83827 A29 1.90556 0.00000 0.00000 0.00006 0.00006 1.90561 A30 1.93670 0.00000 0.00000 -0.00005 -0.00005 1.93666 A31 1.96911 0.00000 0.00000 0.00007 0.00007 1.96918 A32 1.92272 0.00000 0.00000 -0.00002 -0.00002 1.92271 A33 1.88609 0.00000 0.00000 -0.00009 -0.00009 1.88601 A34 1.93666 0.00000 0.00000 0.00003 0.00003 1.93668 A35 1.90561 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.83823 0.00000 0.00000 -0.00001 -0.00001 1.83822 A37 2.09664 0.00000 0.00000 0.00004 0.00004 2.09667 A38 2.06903 0.00000 0.00000 -0.00010 -0.00010 2.06893 A39 2.09022 0.00000 0.00000 0.00002 0.00002 2.09024 A40 2.06885 0.00000 0.00000 0.00009 0.00009 2.06894 A41 2.09674 0.00000 0.00000 -0.00004 -0.00004 2.09670 A42 2.09027 0.00000 0.00000 -0.00003 -0.00003 2.09024 A43 1.84749 -0.00003 0.00000 -0.00034 -0.00034 1.84715 A44 1.84725 0.00000 0.00000 0.00008 0.00008 1.84733 A45 1.87262 0.00001 0.00000 0.00002 0.00002 1.87264 A46 1.91794 0.00001 0.00000 0.00002 0.00002 1.91796 A47 1.91237 -0.00002 0.00000 -0.00027 -0.00027 1.91210 A48 1.91796 -0.00002 0.00000 -0.00003 -0.00003 1.91793 A49 1.91208 0.00000 0.00000 0.00021 0.00021 1.91229 A50 1.92998 0.00000 0.00000 0.00006 0.00006 1.93004 D1 -3.10984 0.00000 0.00000 -0.00128 -0.00128 -3.11113 D2 0.92665 0.00000 0.00000 -0.00143 -0.00143 0.92522 D3 -1.11165 -0.00001 0.00000 -0.00148 -0.00148 -1.11313 D4 1.12789 0.00000 0.00000 -0.00122 -0.00122 1.12667 D5 -1.11880 0.00000 0.00000 -0.00136 -0.00136 -1.12016 D6 3.12608 -0.00001 0.00000 -0.00141 -0.00141 3.12467 D7 -0.99570 0.00000 0.00000 -0.00125 -0.00125 -0.99695 D8 3.04080 -0.00001 0.00000 -0.00140 -0.00140 3.03940 D9 1.00249 -0.00001 0.00000 -0.00144 -0.00144 1.00105 D10 -1.21383 0.00000 0.00000 -0.00019 -0.00019 -1.21402 D11 0.96105 0.00000 0.00000 -0.00011 -0.00011 0.96093 D12 2.96076 0.00000 0.00000 -0.00018 -0.00018 2.96058 D13 -3.00535 0.00000 0.00000 -0.00053 -0.00053 -3.00588 D14 -0.83047 0.00000 0.00000 -0.00045 -0.00045 -0.83092 D15 1.16924 0.00000 0.00000 -0.00052 -0.00052 1.16872 D16 0.55015 0.00000 0.00000 -0.00031 -0.00031 0.54984 D17 2.72503 0.00000 0.00000 -0.00024 -0.00024 2.72479 D18 -1.55844 0.00000 0.00000 -0.00031 -0.00031 -1.55875 D19 -1.73987 0.00000 0.00000 0.00014 0.00014 -1.73973 D20 1.15228 0.00000 0.00000 -0.00004 -0.00004 1.15224 D21 0.09491 0.00000 0.00000 0.00029 0.00029 0.09520 D22 2.98706 0.00000 0.00000 0.00011 0.00011 2.98717 D23 2.81024 0.00000 0.00000 0.00003 0.00003 2.81027 D24 -0.58079 0.00000 0.00000 -0.00015 -0.00015 -0.58094 D25 3.11145 0.00000 0.00000 -0.00125 -0.00125 3.11020 D26 -0.92486 -0.00001 0.00000 -0.00140 -0.00140 -0.92626 D27 1.11338 -0.00001 0.00000 -0.00126 -0.00126 1.11212 D28 -1.12628 0.00000 0.00000 -0.00118 -0.00118 -1.12747 D29 1.12059 -0.00001 0.00000 -0.00133 -0.00133 1.11926 D30 -3.12435 -0.00001 0.00000 -0.00120 -0.00120 -3.12554 D31 0.99720 0.00000 0.00000 -0.00118 -0.00118 0.99603 D32 -3.03911 -0.00001 0.00000 -0.00133 -0.00133 -3.04043 D33 -1.00086 -0.00001 0.00000 -0.00119 -0.00119 -1.00205 D34 -2.96165 0.00000 0.00000 -0.00014 -0.00014 -2.96180 D35 -0.96200 0.00000 0.00000 -0.00010 -0.00010 -0.96210 D36 1.21311 0.00000 0.00000 -0.00024 -0.00024 1.21287 D37 -1.16963 0.00000 0.00000 -0.00030 -0.00030 -1.16992 D38 0.83002 0.00000 0.00000 -0.00025 -0.00025 0.82977 D39 3.00513 0.00000 0.00000 -0.00039 -0.00039 3.00474 D40 1.55752 0.00001 0.00000 -0.00015 -0.00015 1.55737 D41 -2.72602 0.00001 0.00000 -0.00010 -0.00010 -2.72612 D42 -0.55091 0.00000 0.00000 -0.00025 -0.00025 -0.55115 D43 -1.15226 0.00000 0.00000 -0.00014 -0.00013 -1.15239 D44 1.73974 0.00000 0.00000 -0.00003 -0.00003 1.73972 D45 -2.98722 0.00000 0.00000 -0.00003 -0.00003 -2.98726 D46 -0.09522 0.00000 0.00000 0.00008 0.00008 -0.09515 D47 0.58124 -0.00001 0.00000 -0.00022 -0.00022 0.58102 D48 -2.80994 0.00000 0.00000 -0.00011 -0.00011 -2.81006 D49 -0.00078 0.00000 0.00000 0.00130 0.00130 0.00052 D50 1.77171 0.00001 0.00000 0.00148 0.00148 1.77318 D51 -1.91889 0.00001 0.00000 0.00118 0.00118 -1.91770 D52 -1.77331 -0.00001 0.00000 0.00105 0.00105 -1.77226 D53 -0.00082 0.00000 0.00000 0.00122 0.00122 0.00041 D54 2.59177 0.00001 0.00000 0.00093 0.00093 2.59270 D55 1.91778 -0.00002 0.00000 0.00074 0.00074 1.91852 D56 -2.59292 -0.00001 0.00000 0.00092 0.00092 -2.59200 D57 -0.00033 0.00000 0.00000 0.00063 0.00063 0.00030 D58 2.16056 0.00000 0.00000 -0.00036 -0.00036 2.16020 D59 0.18680 0.00000 0.00000 -0.00010 -0.00010 0.18670 D60 -2.47195 -0.00001 0.00000 -0.00024 -0.00024 -2.47219 D61 -2.15977 0.00000 0.00000 -0.00106 -0.00106 -2.16083 D62 -0.18624 0.00000 0.00000 -0.00098 -0.00098 -0.18722 D63 2.47285 0.00000 0.00000 -0.00119 -0.00119 2.47165 D64 0.00041 0.00000 0.00000 0.00049 0.00049 0.00090 D65 -2.16684 0.00000 0.00000 0.00044 0.00044 -2.16640 D66 2.09783 0.00000 0.00000 0.00043 0.00043 2.09826 D67 -2.09672 0.00000 0.00000 0.00036 0.00036 -2.09636 D68 2.01922 0.00000 0.00000 0.00031 0.00031 2.01953 D69 0.00070 0.00000 0.00000 0.00031 0.00031 0.00101 D70 2.16790 0.00000 0.00000 0.00036 0.00036 2.16826 D71 0.00066 0.00000 0.00000 0.00030 0.00030 0.00097 D72 -2.01786 0.00000 0.00000 0.00030 0.00030 -2.01756 D73 -0.00018 0.00000 0.00000 0.00045 0.00045 0.00026 D74 -2.89313 0.00000 0.00000 0.00034 0.00034 -2.89279 D75 2.89291 0.00000 0.00000 0.00027 0.00027 2.89318 D76 -0.00004 0.00000 0.00000 0.00016 0.00016 0.00013 D77 -0.30049 0.00000 0.00000 -0.00050 -0.00050 -0.30100 D78 1.78421 -0.00001 0.00000 -0.00052 -0.00052 1.78369 D79 -2.37505 -0.00001 0.00000 -0.00061 -0.00061 -2.37566 D80 0.30027 0.00000 0.00000 0.00094 0.00094 0.30121 D81 -1.78442 -0.00001 0.00000 0.00092 0.00092 -1.78350 D82 2.37501 0.00000 0.00000 0.00073 0.00073 2.37574 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.167452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107859 1.366400 0.358338 2 6 0 1.107719 -1.366389 0.357956 3 6 0 -0.716428 -0.691339 -0.871736 4 6 0 -0.716605 0.692061 -0.871014 5 1 0 0.970576 2.445370 0.305968 6 1 0 0.970169 -2.445302 0.305205 7 6 0 2.115869 -0.778743 -0.607658 8 1 0 3.113085 -1.139461 -0.320189 9 1 0 1.945341 -1.171906 -1.618917 10 6 0 2.115454 0.778915 -0.607954 11 1 0 1.943740 1.171635 -1.619193 12 1 0 3.112765 1.140277 -0.321630 13 6 0 0.785185 0.705576 1.529346 14 1 0 0.318468 1.245131 2.349585 15 6 0 0.784953 -0.705863 1.529100 16 1 0 0.317954 -1.245553 2.349094 17 1 0 -0.388003 -1.345350 -1.667872 18 1 0 -0.388707 1.347118 -1.666510 19 8 0 -1.780559 -1.144365 -0.095588 20 8 0 -1.780684 1.143762 -0.094025 21 6 0 -2.578837 -0.000396 0.173261 22 1 0 -3.467753 0.000059 -0.482333 23 1 0 -2.877079 -0.001220 1.225375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732789 0.000000 3 C 3.012539 2.301162 0.000000 4 C 2.301023 3.012596 1.383399 0.000000 5 H 1.088929 3.814580 3.751254 2.702953 0.000000 6 H 3.814558 1.088924 2.702995 3.751232 4.890672 7 C 2.559467 1.514630 2.845923 3.202425 3.541372 8 H 3.280346 2.129055 3.894892 4.280702 4.222966 9 H 3.324742 2.155797 2.806107 3.334619 4.211892 10 C 1.514631 2.559461 3.201684 2.845576 2.218800 11 H 2.155750 3.324096 3.332544 2.804852 2.505134 12 H 2.129116 3.281070 4.280204 3.894456 2.585754 13 C 1.382775 2.401920 3.157753 2.831481 2.134926 14 H 2.145439 3.377801 3.898440 3.427758 2.458087 15 C 2.401921 1.382768 2.831672 3.157438 3.385378 16 H 3.377774 2.145450 3.427950 3.897916 4.268863 17 H 3.700908 2.518254 1.081401 2.212240 4.484567 18 H 2.517954 3.701469 2.212323 1.081402 2.635237 19 O 3.853953 2.932089 1.392844 2.259589 4.540505 20 O 2.932214 3.853312 2.259440 1.392843 3.069789 21 C 3.936257 3.935828 2.244547 2.244530 4.312507 22 H 4.848695 4.848526 2.863469 2.863347 5.128325 23 H 4.301380 4.300548 3.089102 3.089196 4.651404 6 7 8 9 10 6 H 0.000000 7 C 2.218866 0.000000 8 H 2.586200 1.098725 0.000000 9 H 2.504944 1.098317 1.746818 0.000000 10 C 3.541343 1.557658 2.181340 2.203789 0.000000 11 H 4.211102 2.203816 2.897576 2.343541 1.098326 12 H 4.223744 2.181342 2.279739 2.896899 1.098723 13 C 3.385376 2.922450 3.499152 3.844797 2.518541 14 H 4.268899 4.008991 4.541351 4.923189 3.491927 15 C 2.134917 2.518409 3.004676 3.387286 2.922635 16 H 2.458101 3.491817 3.866405 4.289396 4.009190 17 H 2.635821 2.777493 3.757161 2.340293 3.450105 18 H 4.485159 3.451572 4.500911 3.434461 2.777448 19 O 3.069133 3.946903 4.898799 4.025372 4.374979 20 O 4.539598 4.375268 5.404927 4.644445 3.946787 21 C 4.311660 4.822439 5.825714 5.005249 4.822239 22 H 5.127880 5.639066 6.680736 5.653928 5.638670 23 H 4.649899 5.375321 6.290185 5.719810 5.375415 11 12 13 14 15 11 H 0.000000 12 H 1.746789 0.000000 13 C 3.387147 3.005446 0.000000 14 H 4.289302 3.867102 1.087077 0.000000 15 C 3.844416 3.500306 1.411439 2.167299 0.000000 16 H 4.922730 4.542677 2.167301 2.490685 1.087080 17 H 3.431415 4.499565 3.975534 4.832149 3.464881 18 H 2.339517 3.756566 3.464548 4.079156 3.975441 19 O 4.642804 5.405118 3.556084 4.011793 3.068183 20 O 4.024704 4.898740 3.067739 3.223033 3.555016 21 C 5.004023 5.825837 3.695133 3.831723 3.694735 22 H 5.652370 6.680504 4.757319 4.889318 4.757068 23 H 5.719043 6.290824 3.742210 3.609538 3.741557 16 17 18 19 20 16 H 0.000000 17 H 4.079748 0.000000 18 H 4.831810 2.692469 0.000000 19 O 3.223425 2.109902 3.257689 0.000000 20 O 4.010229 3.257643 2.109896 2.288128 0.000000 21 C 3.830935 3.162029 3.161839 1.420631 1.420419 22 H 4.888773 3.563775 3.563337 2.075066 2.074860 23 H 3.608233 4.046364 4.046357 2.062542 2.062494 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093568 1.806976 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 1.103116 1.366466 0.286427 2 6 0 1.102680 -1.366322 0.287461 3 6 0 -0.755848 -0.691687 -0.889860 4 6 0 -0.755860 0.691713 -0.889848 5 1 0 0.964502 2.445426 0.237450 6 1 0 0.963564 -2.445246 0.239227 7 6 0 2.082838 -0.779293 -0.706919 8 1 0 3.087837 -1.139982 -0.447927 9 1 0 1.883391 -1.172954 -1.712679 10 6 0 2.082577 0.778365 -0.708008 11 1 0 1.882027 1.170586 -1.714120 12 1 0 3.087713 1.139755 -0.450536 13 6 0 0.814025 0.706282 1.466533 14 1 0 0.371035 1.246314 2.299517 15 6 0 0.813640 -0.705157 1.467023 16 1 0 0.370248 -1.244370 2.300327 17 1 0 -0.450415 -1.346147 -1.694732 18 1 0 -0.450799 1.346323 -1.694742 19 8 0 -1.797374 -1.144188 -0.083335 20 8 0 -1.797215 1.143940 -0.082951 21 6 0 -2.587509 0.000014 0.207663 22 1 0 -3.494827 0.000238 -0.422217 23 1 0 -2.855513 -0.000235 1.267883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533820 0.9990061 0.9273940 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1389361949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000607 0.000026 0.000101 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) = -500.490586521 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001454 0.000001138 0.000003975 2 6 0.000000283 0.000001161 0.000002471 3 6 0.000009511 -0.000003072 -0.000021438 4 6 -0.000006081 -0.000015255 -0.000000022 5 1 -0.000000616 -0.000000233 0.000003229 6 1 0.000001642 -0.000000574 -0.000000007 7 6 -0.000004699 -0.000000889 -0.000002277 8 1 -0.000000442 -0.000000921 -0.000002517 9 1 -0.000001896 0.000000247 -0.000000435 10 6 0.000002153 0.000001798 -0.000000994 11 1 -0.000000498 -0.000000175 -0.000001257 12 1 -0.000000637 -0.000000018 -0.000000697 13 6 0.000000515 0.000001816 -0.000003655 14 1 0.000000583 0.000000517 -0.000000559 15 6 -0.000003450 -0.000001785 -0.000002764 16 1 0.000001224 0.000000646 -0.000000321 17 1 -0.000002548 -0.000003111 0.000000294 18 1 0.000003374 -0.000005718 -0.000001567 19 8 -0.000013968 0.000049865 0.000006516 20 8 0.000021419 0.000046819 0.000011122 21 6 -0.000004581 -0.000066334 0.000004934 22 1 -0.000000550 -0.000013431 0.000001940 23 1 -0.000002190 0.000007510 0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066334 RMS 0.000012759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043442 RMS 0.000005865 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03893 0.00017 0.00251 0.00363 0.00540 Eigenvalues --- 0.01343 0.01442 0.01492 0.01603 0.02300 Eigenvalues --- 0.02440 0.02553 0.02825 0.03213 0.03514 Eigenvalues --- 0.03624 0.04078 0.04362 0.04662 0.05179 Eigenvalues --- 0.05193 0.05471 0.07101 0.07207 0.07506 Eigenvalues --- 0.07518 0.07953 0.08525 0.09181 0.09518 Eigenvalues --- 0.09732 0.10178 0.10659 0.11044 0.11803 Eigenvalues --- 0.11868 0.12689 0.14572 0.18609 0.18961 Eigenvalues --- 0.23250 0.25516 0.25831 0.25891 0.28656 Eigenvalues --- 0.29284 0.29886 0.30411 0.31510 0.31910 Eigenvalues --- 0.31978 0.32754 0.33973 0.35262 0.35270 Eigenvalues --- 0.35975 0.36066 0.37357 0.38788 0.39099 Eigenvalues --- 0.41572 0.41598 0.43835 Eigenvectors required to have negative eigenvalues: R5 R1 D54 D56 D60 1 0.56358 0.55969 0.17518 -0.17390 -0.15656 D63 R9 D47 D24 D16 1 0.15532 -0.12345 -0.11788 0.11729 -0.11270 RFO step: Lambda0=1.885240054D-10 Lambda=-4.52960620D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017879 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34830 0.00000 0.00000 0.00018 0.00018 4.34848 R2 2.05778 0.00000 0.00000 0.00000 0.00000 2.05778 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61307 0.00000 0.00000 -0.00002 -0.00002 2.61305 R5 4.34857 0.00000 0.00000 -0.00035 -0.00035 4.34822 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86223 R8 2.61305 0.00000 0.00000 0.00000 0.00000 2.61306 R9 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61424 R10 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R11 2.63209 0.00000 0.00000 0.00007 0.00007 2.63217 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63209 0.00001 0.00000 0.00004 0.00004 2.63213 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07552 0.00000 0.00000 -0.00001 -0.00001 2.07551 R16 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R17 2.07553 0.00000 0.00000 0.00000 0.00000 2.07554 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07628 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66723 0.00000 0.00000 0.00000 0.00000 2.66723 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68460 -0.00004 0.00000 -0.00030 -0.00030 2.68430 R23 2.68420 0.00004 0.00000 0.00028 0.00028 2.68448 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08726 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06654 A1 1.73627 0.00000 0.00000 0.00007 0.00007 1.73635 A2 1.64381 0.00000 0.00000 -0.00005 -0.00005 1.64376 A3 1.69851 0.00000 0.00000 -0.00012 -0.00012 1.69839 A4 2.02363 0.00000 0.00000 0.00001 0.00001 2.02364 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 2.10615 0.00000 0.00000 0.00005 0.00005 2.10619 A7 1.73618 0.00000 0.00000 -0.00002 -0.00002 1.73616 A8 1.64400 0.00000 0.00000 0.00010 0.00010 1.64410 A9 1.69858 0.00000 0.00000 0.00001 0.00001 1.69859 A10 2.02373 0.00000 0.00000 0.00000 0.00000 2.02373 A11 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07696 A12 2.10597 0.00000 0.00000 -0.00002 -0.00002 2.10595 A13 1.86834 0.00000 0.00000 0.00007 0.00007 1.86841 A14 1.54605 0.00000 0.00000 0.00014 0.00014 1.54619 A15 1.78486 -0.00001 0.00000 -0.00020 -0.00020 1.78467 A16 2.22082 0.00000 0.00000 0.00008 0.00008 2.22090 A17 1.90166 0.00000 0.00000 -0.00012 -0.00012 1.90155 A18 2.03260 0.00000 0.00000 0.00003 0.00003 2.03263 A19 1.86841 0.00000 0.00000 -0.00006 -0.00006 1.86835 A20 1.54587 0.00000 0.00000 0.00000 0.00000 1.54587 A21 1.78510 -0.00001 0.00000 -0.00010 -0.00010 1.78500 A22 2.22097 -0.00001 0.00000 -0.00006 -0.00006 2.22091 A23 1.90148 0.00000 0.00000 0.00006 0.00006 1.90154 A24 2.03259 0.00000 0.00000 0.00008 0.00008 2.03267 A25 1.88592 0.00000 0.00000 -0.00002 -0.00002 1.88590 A26 1.92278 0.00000 0.00000 0.00001 0.00001 1.92279 A27 1.96917 0.00000 0.00000 0.00000 0.00000 1.96918 A28 1.83827 0.00000 0.00000 0.00001 0.00001 1.83828 A29 1.90561 0.00000 0.00000 0.00000 0.00000 1.90561 A30 1.93666 0.00000 0.00000 0.00000 0.00000 1.93666 A31 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96917 A32 1.92271 0.00000 0.00000 -0.00002 -0.00002 1.92269 A33 1.88601 0.00000 0.00000 0.00003 0.00003 1.88604 A34 1.93668 0.00000 0.00000 -0.00001 -0.00001 1.93668 A35 1.90562 0.00000 0.00000 0.00001 0.00001 1.90563 A36 1.83822 0.00000 0.00000 0.00000 0.00000 1.83821 A37 2.09667 0.00000 0.00000 -0.00002 -0.00002 2.09665 A38 2.06893 0.00000 0.00000 0.00002 0.00002 2.06895 A39 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06894 0.00000 0.00000 -0.00002 -0.00002 2.06892 A41 2.09670 0.00000 0.00000 0.00001 0.00001 2.09671 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84715 0.00002 0.00000 0.00006 0.00006 1.84721 A44 1.84733 -0.00001 0.00000 -0.00018 -0.00018 1.84715 A45 1.87264 -0.00001 0.00000 -0.00006 -0.00006 1.87258 A46 1.91796 -0.00001 0.00000 -0.00004 -0.00004 1.91792 A47 1.91210 0.00001 0.00000 0.00018 0.00018 1.91228 A48 1.91793 0.00001 0.00000 0.00004 0.00004 1.91797 A49 1.91229 -0.00001 0.00000 -0.00014 -0.00014 1.91215 A50 1.93004 0.00000 0.00000 0.00002 0.00002 1.93006 D1 -3.11113 0.00000 0.00000 -0.00008 -0.00008 -3.11121 D2 0.92522 0.00000 0.00000 -0.00001 -0.00001 0.92522 D3 -1.11313 0.00000 0.00000 -0.00008 -0.00008 -1.11321 D4 1.12667 0.00000 0.00000 -0.00010 -0.00010 1.12657 D5 -1.12016 0.00000 0.00000 -0.00002 -0.00002 -1.12018 D6 3.12467 0.00000 0.00000 -0.00010 -0.00010 3.12458 D7 -0.99695 0.00000 0.00000 -0.00012 -0.00012 -0.99707 D8 3.03940 0.00000 0.00000 -0.00004 -0.00004 3.03935 D9 1.00105 0.00000 0.00000 -0.00012 -0.00012 1.00093 D10 -1.21402 0.00000 0.00000 -0.00011 -0.00011 -1.21413 D11 0.96093 0.00000 0.00000 -0.00014 -0.00014 0.96079 D12 2.96058 0.00000 0.00000 -0.00014 -0.00014 2.96043 D13 -3.00588 0.00000 0.00000 -0.00017 -0.00017 -3.00605 D14 -0.83092 0.00000 0.00000 -0.00020 -0.00020 -0.83113 D15 1.16872 0.00000 0.00000 -0.00020 -0.00020 1.16852 D16 0.54984 0.00000 0.00000 -0.00027 -0.00027 0.54957 D17 2.72479 0.00000 0.00000 -0.00030 -0.00030 2.72449 D18 -1.55875 0.00000 0.00000 -0.00030 -0.00030 -1.55905 D19 -1.73973 0.00000 0.00000 -0.00003 -0.00003 -1.73976 D20 1.15224 0.00000 0.00000 -0.00002 -0.00002 1.15222 D21 0.09520 0.00000 0.00000 -0.00002 -0.00002 0.09518 D22 2.98717 0.00000 0.00000 -0.00001 -0.00001 2.98716 D23 2.81027 0.00000 0.00000 0.00009 0.00009 2.81036 D24 -0.58094 0.00000 0.00000 0.00010 0.00010 -0.58084 D25 3.11020 0.00000 0.00000 -0.00010 -0.00010 3.11010 D26 -0.92626 0.00000 0.00000 0.00005 0.00005 -0.92621 D27 1.11212 0.00000 0.00000 0.00009 0.00009 1.11222 D28 -1.12747 0.00000 0.00000 -0.00008 -0.00008 -1.12755 D29 1.11926 0.00000 0.00000 0.00007 0.00007 1.11933 D30 -3.12554 0.00000 0.00000 0.00011 0.00011 -3.12543 D31 0.99603 0.00000 0.00000 -0.00008 -0.00008 0.99594 D32 -3.04043 0.00000 0.00000 0.00007 0.00007 -3.04036 D33 -1.00205 0.00000 0.00000 0.00011 0.00011 -1.00194 D34 -2.96180 0.00000 0.00000 -0.00016 -0.00016 -2.96196 D35 -0.96210 0.00000 0.00000 -0.00016 -0.00016 -0.96226 D36 1.21287 0.00000 0.00000 -0.00015 -0.00015 1.21272 D37 -1.16992 0.00000 0.00000 -0.00013 -0.00013 -1.17006 D38 0.82977 0.00000 0.00000 -0.00013 -0.00013 0.82964 D39 3.00474 0.00000 0.00000 -0.00012 -0.00012 3.00462 D40 1.55737 0.00000 0.00000 -0.00023 -0.00023 1.55714 D41 -2.72612 0.00000 0.00000 -0.00023 -0.00023 -2.72635 D42 -0.55115 0.00000 0.00000 -0.00022 -0.00022 -0.55137 D43 -1.15239 0.00000 0.00000 -0.00007 -0.00007 -1.15247 D44 1.73972 0.00000 0.00000 -0.00009 -0.00009 1.73963 D45 -2.98726 0.00000 0.00000 -0.00005 -0.00005 -2.98731 D46 -0.09515 0.00000 0.00000 -0.00007 -0.00007 -0.09521 D47 0.58102 0.00000 0.00000 0.00005 0.00005 0.58106 D48 -2.81006 0.00000 0.00000 0.00003 0.00003 -2.81003 D49 0.00052 0.00000 0.00000 0.00013 0.00013 0.00064 D50 1.77318 0.00000 0.00000 0.00006 0.00006 1.77324 D51 -1.91770 0.00001 0.00000 0.00024 0.00024 -1.91746 D52 -1.77226 0.00000 0.00000 -0.00016 -0.00016 -1.77242 D53 0.00041 0.00000 0.00000 -0.00023 -0.00023 0.00018 D54 2.59270 0.00000 0.00000 -0.00004 -0.00004 2.59266 D55 1.91852 -0.00001 0.00000 -0.00012 -0.00012 1.91840 D56 -2.59200 0.00000 0.00000 -0.00019 -0.00019 -2.59219 D57 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00030 D58 2.16020 0.00000 0.00000 0.00036 0.00036 2.16056 D59 0.18670 0.00001 0.00000 0.00042 0.00042 0.18713 D60 -2.47219 0.00000 0.00000 0.00043 0.00043 -2.47176 D61 -2.16083 0.00000 0.00000 -0.00027 -0.00027 -2.16110 D62 -0.18722 0.00000 0.00000 -0.00036 -0.00036 -0.18757 D63 2.47165 0.00000 0.00000 -0.00025 -0.00025 2.47141 D64 0.00090 0.00000 0.00000 0.00030 0.00030 0.00120 D65 -2.16640 0.00000 0.00000 0.00034 0.00034 -2.16606 D66 2.09826 0.00000 0.00000 0.00034 0.00034 2.09860 D67 -2.09636 0.00000 0.00000 0.00033 0.00033 -2.09603 D68 2.01953 0.00000 0.00000 0.00037 0.00037 2.01990 D69 0.00101 0.00000 0.00000 0.00037 0.00037 0.00138 D70 2.16826 0.00000 0.00000 0.00032 0.00032 2.16858 D71 0.00097 0.00000 0.00000 0.00036 0.00036 0.00132 D72 -2.01756 0.00000 0.00000 0.00036 0.00036 -2.01720 D73 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 D74 -2.89279 0.00000 0.00000 0.00002 0.00002 -2.89277 D75 2.89318 0.00000 0.00000 0.00001 0.00001 2.89319 D76 0.00013 0.00000 0.00000 0.00003 0.00003 0.00015 D77 -0.30100 0.00000 0.00000 -0.00065 -0.00065 -0.30165 D78 1.78369 0.00000 0.00000 -0.00066 -0.00066 1.78303 D79 -2.37566 0.00000 0.00000 -0.00054 -0.00054 -2.37621 D80 0.30121 0.00000 0.00000 0.00062 0.00062 0.30182 D81 -1.78350 0.00001 0.00000 0.00068 0.00068 -1.78283 D82 2.37574 0.00000 0.00000 0.00072 0.00072 2.37646 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.255541D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.301 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3012 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0814 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(4,18) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,20) 1.3928 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(4,1,5) 99.4812 -DE/DX = 0.0 ! ! A2 A(4,1,10) 94.1834 -DE/DX = 0.0 ! ! A3 A(4,1,13) 97.3174 -DE/DX = 0.0 ! ! A4 A(5,1,10) 115.9453 -DE/DX = 0.0 ! ! A5 A(5,1,13) 119.0017 -DE/DX = 0.0 ! ! A6 A(10,1,13) 120.6732 -DE/DX = 0.0 ! ! A7 A(3,2,6) 99.476 -DE/DX = 0.0 ! ! A8 A(3,2,7) 94.1942 -DE/DX = 0.0 ! ! A9 A(3,2,15) 97.3213 -DE/DX = 0.0 ! ! A10 A(6,2,7) 115.9513 -DE/DX = 0.0 ! ! A11 A(6,2,15) 119.0017 -DE/DX = 0.0 ! ! A12 A(7,2,15) 120.6632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0481 -DE/DX = 0.0 ! ! A14 A(2,3,17) 88.5819 -DE/DX = 0.0 ! ! A15 A(2,3,19) 102.2652 -DE/DX = 0.0 ! ! A16 A(4,3,17) 127.2436 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.9573 -DE/DX = 0.0 ! ! A18 A(17,3,19) 116.4596 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0519 -DE/DX = 0.0 ! ! A20 A(1,4,18) 88.5717 -DE/DX = 0.0 ! ! A21 A(1,4,20) 102.2785 -DE/DX = 0.0 ! ! A22 A(3,4,18) 127.2523 -DE/DX = 0.0 ! ! A23 A(3,4,20) 108.9468 -DE/DX = 0.0 ! ! A24 A(18,4,20) 116.4591 -DE/DX = 0.0 ! ! A25 A(2,7,8) 108.0554 -DE/DX = 0.0 ! ! A26 A(2,7,9) 110.1673 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3251 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.1836 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.9622 -DE/DX = 0.0 ! ! A31 A(1,10,7) 112.8257 -DE/DX = 0.0 ! ! A32 A(1,10,11) 110.1631 -DE/DX = 0.0 ! ! A33 A(1,10,12) 108.0602 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.9638 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.1839 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3222 -DE/DX = 0.0 ! ! A37 A(1,13,14) 120.1304 -DE/DX = 0.0 ! ! A38 A(1,13,15) 118.541 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.7619 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.5414 -DE/DX = 0.0 ! ! A41 A(2,15,16) 120.1318 -DE/DX = 0.0 ! ! A42 A(13,15,16) 119.7619 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8339 -DE/DX = 0.0 ! ! A44 A(4,20,21) 105.8444 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2942 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5551 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8892 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5662 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -178.2545 -DE/DX = 0.0 ! ! D2 D(5,1,4,18) 53.0113 -DE/DX = 0.0 ! ! D3 D(5,1,4,20) -63.7775 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 64.5536 -DE/DX = 0.0 ! ! D5 D(10,1,4,18) -64.1806 -DE/DX = 0.0 ! ! D6 D(10,1,4,20) 179.0306 -DE/DX = 0.0 ! ! D7 D(13,1,4,3) -57.1211 -DE/DX = 0.0 ! ! D8 D(13,1,4,18) 174.1447 -DE/DX = 0.0 ! ! D9 D(13,1,4,20) 57.3558 -DE/DX = 0.0 ! ! D10 D(4,1,10,7) -69.5582 -DE/DX = 0.0 ! ! D11 D(4,1,10,11) 55.0574 -DE/DX = 0.0 ! ! D12 D(4,1,10,12) 169.6285 -DE/DX = 0.0 ! ! D13 D(5,1,10,7) -172.2241 -DE/DX = 0.0 ! ! D14 D(5,1,10,11) -47.6084 -DE/DX = 0.0 ! ! D15 D(5,1,10,12) 66.9627 -DE/DX = 0.0 ! ! D16 D(13,1,10,7) 31.5034 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) 156.119 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) -89.3099 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -99.6792 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) 66.0187 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) 5.4545 -DE/DX = 0.0 ! ! D22 D(5,1,13,15) 171.1524 -DE/DX = 0.0 ! ! D23 D(10,1,13,14) 161.0166 -DE/DX = 0.0 ! ! D24 D(10,1,13,15) -33.2855 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 178.2013 -DE/DX = 0.0 ! ! D26 D(6,2,3,17) -53.0707 -DE/DX = 0.0 ! ! D27 D(6,2,3,19) 63.72 -DE/DX = 0.0 ! ! D28 D(7,2,3,4) -64.599 -DE/DX = 0.0 ! ! D29 D(7,2,3,17) 64.1289 -DE/DX = 0.0 ! ! D30 D(7,2,3,19) -179.0804 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) 57.0682 -DE/DX = 0.0 ! ! D32 D(15,2,3,17) -174.2038 -DE/DX = 0.0 ! ! D33 D(15,2,3,19) -57.4132 -DE/DX = 0.0 ! ! D34 D(3,2,7,8) -169.6984 -DE/DX = 0.0 ! ! D35 D(3,2,7,9) -55.1243 -DE/DX = 0.0 ! ! D36 D(3,2,7,10) 69.4922 -DE/DX = 0.0 ! ! D37 D(6,2,7,8) -67.0317 -DE/DX = 0.0 ! ! D38 D(6,2,7,9) 47.5424 -DE/DX = 0.0 ! ! D39 D(6,2,7,10) 172.1589 -DE/DX = 0.0 ! ! D40 D(15,2,7,8) 89.2307 -DE/DX = 0.0 ! ! D41 D(15,2,7,9) -156.1951 -DE/DX = 0.0 ! ! D42 D(15,2,7,10) -31.5787 -DE/DX = 0.0 ! ! D43 D(3,2,15,13) -66.0273 -DE/DX = 0.0 ! ! D44 D(3,2,15,16) 99.6784 -DE/DX = 0.0 ! ! D45 D(6,2,15,13) -171.1572 -DE/DX = 0.0 ! ! D46 D(6,2,15,16) -5.4516 -DE/DX = 0.0 ! ! D47 D(7,2,15,13) 33.2899 -DE/DX = 0.0 ! ! D48 D(7,2,15,16) -161.0045 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0297 -DE/DX = 0.0 ! ! D50 D(2,3,4,18) 101.5959 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -109.8764 -DE/DX = 0.0 ! ! D52 D(17,3,4,1) -101.543 -DE/DX = 0.0 ! ! D53 D(17,3,4,18) 0.0232 -DE/DX = 0.0 ! ! D54 D(17,3,4,20) 148.5509 -DE/DX = 0.0 ! ! D55 D(19,3,4,1) 109.9234 -DE/DX = 0.0 ! ! D56 D(19,3,4,18) -148.5104 -DE/DX = 0.0 ! ! D57 D(19,3,4,20) 0.0173 -DE/DX = 0.0 ! ! D58 D(2,3,19,21) 123.7702 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) 10.6972 -DE/DX = 0.0 ! ! D60 D(17,3,19,21) -141.6463 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -123.8062 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) -10.7267 -DE/DX = 0.0 ! ! D63 D(18,4,20,21) 141.6154 -DE/DX = 0.0 ! ! D64 D(2,7,10,1) 0.0513 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) -124.1255 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) 120.2216 -DE/DX = 0.0 ! ! D67 D(8,7,10,1) -120.1124 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) 115.7108 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 0.0579 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 124.2322 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) 0.0554 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -115.5975 -DE/DX = 0.0 ! ! D73 D(1,13,15,2) 0.0152 -DE/DX = 0.0 ! ! D74 D(1,13,15,16) -165.7447 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) 165.7671 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0073 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.2459 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) 102.1979 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) -136.1154 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) 17.2578 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -102.1872 -DE/DX = 0.0 ! ! D82 D(4,20,21,23) 136.1201 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107859 1.366400 0.358338 2 6 0 1.107719 -1.366389 0.357956 3 6 0 -0.716428 -0.691339 -0.871736 4 6 0 -0.716605 0.692061 -0.871014 5 1 0 0.970576 2.445370 0.305968 6 1 0 0.970169 -2.445302 0.305205 7 6 0 2.115869 -0.778743 -0.607658 8 1 0 3.113085 -1.139461 -0.320189 9 1 0 1.945341 -1.171906 -1.618917 10 6 0 2.115454 0.778915 -0.607954 11 1 0 1.943740 1.171635 -1.619193 12 1 0 3.112765 1.140277 -0.321630 13 6 0 0.785185 0.705576 1.529346 14 1 0 0.318468 1.245131 2.349585 15 6 0 0.784953 -0.705863 1.529100 16 1 0 0.317954 -1.245553 2.349094 17 1 0 -0.388003 -1.345350 -1.667872 18 1 0 -0.388707 1.347118 -1.666510 19 8 0 -1.780559 -1.144365 -0.095588 20 8 0 -1.780684 1.143762 -0.094025 21 6 0 -2.578837 -0.000396 0.173261 22 1 0 -3.467753 0.000059 -0.482333 23 1 0 -2.877079 -0.001220 1.225375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732789 0.000000 3 C 3.012539 2.301162 0.000000 4 C 2.301023 3.012596 1.383399 0.000000 5 H 1.088929 3.814580 3.751254 2.702953 0.000000 6 H 3.814558 1.088924 2.702995 3.751232 4.890672 7 C 2.559467 1.514630 2.845923 3.202425 3.541372 8 H 3.280346 2.129055 3.894892 4.280702 4.222966 9 H 3.324742 2.155797 2.806107 3.334619 4.211892 10 C 1.514631 2.559461 3.201684 2.845576 2.218800 11 H 2.155750 3.324096 3.332544 2.804852 2.505134 12 H 2.129116 3.281070 4.280204 3.894456 2.585754 13 C 1.382775 2.401920 3.157753 2.831481 2.134926 14 H 2.145439 3.377801 3.898440 3.427758 2.458087 15 C 2.401921 1.382768 2.831672 3.157438 3.385378 16 H 3.377774 2.145450 3.427950 3.897916 4.268863 17 H 3.700908 2.518254 1.081401 2.212240 4.484567 18 H 2.517954 3.701469 2.212323 1.081402 2.635237 19 O 3.853953 2.932089 1.392844 2.259589 4.540505 20 O 2.932214 3.853312 2.259440 1.392843 3.069789 21 C 3.936257 3.935828 2.244547 2.244530 4.312507 22 H 4.848695 4.848526 2.863469 2.863347 5.128325 23 H 4.301380 4.300548 3.089102 3.089196 4.651404 6 7 8 9 10 6 H 0.000000 7 C 2.218866 0.000000 8 H 2.586200 1.098725 0.000000 9 H 2.504944 1.098317 1.746818 0.000000 10 C 3.541343 1.557658 2.181340 2.203789 0.000000 11 H 4.211102 2.203816 2.897576 2.343541 1.098326 12 H 4.223744 2.181342 2.279739 2.896899 1.098723 13 C 3.385376 2.922450 3.499152 3.844797 2.518541 14 H 4.268899 4.008991 4.541351 4.923189 3.491927 15 C 2.134917 2.518409 3.004676 3.387286 2.922635 16 H 2.458101 3.491817 3.866405 4.289396 4.009190 17 H 2.635821 2.777493 3.757161 2.340293 3.450105 18 H 4.485159 3.451572 4.500911 3.434461 2.777448 19 O 3.069133 3.946903 4.898799 4.025372 4.374979 20 O 4.539598 4.375268 5.404927 4.644445 3.946787 21 C 4.311660 4.822439 5.825714 5.005249 4.822239 22 H 5.127880 5.639066 6.680736 5.653928 5.638670 23 H 4.649899 5.375321 6.290185 5.719810 5.375415 11 12 13 14 15 11 H 0.000000 12 H 1.746789 0.000000 13 C 3.387147 3.005446 0.000000 14 H 4.289302 3.867102 1.087077 0.000000 15 C 3.844416 3.500306 1.411439 2.167299 0.000000 16 H 4.922730 4.542677 2.167301 2.490685 1.087080 17 H 3.431415 4.499565 3.975534 4.832149 3.464881 18 H 2.339517 3.756566 3.464548 4.079156 3.975441 19 O 4.642804 5.405118 3.556084 4.011793 3.068183 20 O 4.024704 4.898740 3.067739 3.223033 3.555016 21 C 5.004023 5.825837 3.695133 3.831723 3.694735 22 H 5.652370 6.680504 4.757319 4.889318 4.757068 23 H 5.719043 6.290824 3.742210 3.609538 3.741557 16 17 18 19 20 16 H 0.000000 17 H 4.079748 0.000000 18 H 4.831810 2.692469 0.000000 19 O 3.223425 2.109902 3.257689 0.000000 20 O 4.010229 3.257643 2.109896 2.288128 0.000000 21 C 3.830935 3.162029 3.161839 1.420631 1.420419 22 H 4.888773 3.563775 3.563337 2.075066 2.074860 23 H 3.608233 4.046364 4.046357 2.062542 2.062494 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093568 1.806976 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 1.103116 1.366466 0.286427 2 6 0 1.102680 -1.366322 0.287461 3 6 0 -0.755848 -0.691687 -0.889860 4 6 0 -0.755860 0.691713 -0.889848 5 1 0 0.964502 2.445426 0.237450 6 1 0 0.963564 -2.445246 0.239227 7 6 0 2.082838 -0.779293 -0.706919 8 1 0 3.087837 -1.139982 -0.447927 9 1 0 1.883391 -1.172954 -1.712679 10 6 0 2.082577 0.778365 -0.708008 11 1 0 1.882027 1.170586 -1.714120 12 1 0 3.087713 1.139755 -0.450536 13 6 0 0.814025 0.706282 1.466533 14 1 0 0.371035 1.246314 2.299517 15 6 0 0.813640 -0.705157 1.467023 16 1 0 0.370248 -1.244370 2.300327 17 1 0 -0.450415 -1.346147 -1.694732 18 1 0 -0.450799 1.346323 -1.694742 19 8 0 -1.797374 -1.144188 -0.083335 20 8 0 -1.797215 1.143940 -0.082951 21 6 0 -2.587509 0.000014 0.207663 22 1 0 -3.494827 0.000238 -0.422217 23 1 0 -2.855513 -0.000235 1.267883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533820 0.9990061 0.9273940 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24289 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01136 Alpha virt. eigenvalues -- 1.05341 1.07608 1.12043 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31434 1.32929 1.39993 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56380 1.58419 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67989 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05923 2.07780 Alpha virt. eigenvalues -- 2.09877 2.11356 2.18128 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27818 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51087 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80341 2.88867 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01191 4.12429 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00013 -0.00002 0.00008 -0.00040 -0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00104 0.00003 -0.00054 0.00142 0.00417 7 3PX 0.00011 0.00010 0.00018 -0.00077 -0.00116 8 3PY -0.00042 0.00001 0.00038 -0.00027 -0.00133 9 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 15 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00046 0.00093 -0.00054 0.00143 -0.00418 22 3PX 0.00004 0.00014 0.00018 -0.00077 0.00116 23 3PY -0.00021 0.00037 -0.00038 0.00028 -0.00133 24 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 30 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70224 -0.70216 32 2S -0.00001 0.00029 -0.00037 0.03461 -0.03561 33 2PX 0.00011 -0.00023 -0.00006 -0.00042 0.00032 34 2PY 0.00001 -0.00015 -0.00013 -0.00028 -0.00007 35 2PZ -0.00008 0.00021 0.00003 0.00052 -0.00061 36 3S 0.00072 -0.00197 0.00100 -0.00728 0.01890 37 3PX -0.00072 0.00087 -0.00084 -0.00005 0.00002 38 3PY -0.00015 0.00066 0.00051 0.00055 0.00447 39 3PZ 0.00064 -0.00082 0.00071 -0.00060 0.00249 40 4XX -0.00005 0.00009 0.00012 -0.00638 0.00611 41 4YY -0.00013 0.00006 -0.00003 -0.00643 0.00590 42 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 43 4XY 0.00001 0.00008 -0.00004 0.00009 0.00004 44 4XZ 0.00003 -0.00006 -0.00017 -0.00020 0.00020 45 4YZ -0.00001 -0.00007 -0.00001 0.00008 -0.00001 46 4 C 1S 0.00001 0.00000 -0.00012 0.70182 0.70259 47 2S 0.00026 0.00013 -0.00037 0.03459 0.03563 48 2PX -0.00026 -0.00001 -0.00006 -0.00042 -0.00032 49 2PY 0.00014 0.00006 0.00013 0.00028 -0.00007 50 2PZ 0.00022 0.00003 0.00003 0.00052 0.00061 51 3S -0.00207 -0.00028 0.00100 -0.00726 -0.01891 52 3PX 0.00111 -0.00023 -0.00084 -0.00005 -0.00002 53 3PY -0.00065 -0.00018 -0.00051 -0.00056 0.00447 54 3PZ -0.00102 0.00019 0.00071 -0.00060 -0.00249 55 4XX 0.00010 0.00000 0.00012 -0.00638 -0.00611 56 4YY 0.00012 -0.00008 -0.00003 -0.00643 -0.00590 57 4ZZ 0.00005 -0.00004 -0.00006 -0.00634 -0.00607 58 4XY -0.00006 -0.00004 0.00004 -0.00009 0.00004 59 4XZ -0.00007 0.00000 -0.00017 -0.00020 -0.00020 60 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 61 5 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 62 2S 0.00007 0.00000 -0.00012 -0.00011 -0.00006 63 6 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 64 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 65 7 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 66 2S -0.00006 0.00012 -0.00005 -0.00009 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2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 89 3S -0.00096 0.00002 0.00003 0.00021 -0.00052 90 3PX 0.00047 -0.00005 -0.00022 -0.00031 -0.00031 91 3PY 0.00010 -0.00014 -0.00017 0.00003 0.00019 92 3PZ -0.00017 -0.00003 0.00006 -0.00028 -0.00052 93 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 95 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 96 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 97 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 102 2S -0.00009 0.00003 0.00011 0.00031 0.00036 103 13 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 104 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 105 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 106 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 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0.00000 -0.00038 182 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.00021 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04236 0.02815 0.00000 0.01371 0.00400 187 2S 0.02201 0.01758 0.00000 0.00988 0.00634 188 23 H 1S 0.03952 0.00463 0.00000 0.04427 -0.00138 189 2S 0.02207 0.00351 0.00000 0.03579 -0.00404 181 182 183 184 185 181 4YY 0.00355 182 4ZZ -0.00054 0.00259 183 4XY 0.00000 0.00000 0.00351 184 4XZ 0.00000 0.00000 0.00000 0.00234 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00183 186 22 H 1S -0.00149 -0.00044 0.00000 0.00466 0.00000 187 2S -0.00354 -0.00224 0.00000 0.00131 0.00000 188 23 H 1S -0.00137 0.00799 0.00000 0.00138 0.00000 189 2S -0.00220 0.00715 0.00000 0.00041 0.00000 186 187 188 189 186 22 H 1S 0.22403 187 2S 0.12518 0.21154 188 23 H 1S -0.00071 -0.01252 0.22384 189 2S -0.01130 -0.04313 0.11188 0.15549 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70375 3 2PX 0.60220 4 2PY 0.72572 5 2PZ 0.69724 6 3S 0.58678 7 3PX 0.33980 8 3PY 0.24541 9 3PZ 0.24611 10 4XX -0.01607 11 4YY 0.01165 12 4ZZ -0.00553 13 4XY 0.00345 14 4XZ 0.00783 15 4YZ 0.00693 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60229 19 2PY 0.72575 20 2PZ 0.69713 21 3S 0.58679 22 3PX 0.33966 23 3PY 0.24544 24 3PZ 0.24621 25 4XX -0.01606 26 4YY 0.01166 27 4ZZ -0.00555 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99220 32 2S 0.70368 33 2PX 0.60645 34 2PY 0.75457 35 2PZ 0.64392 36 3S 0.48905 37 3PX 0.27367 38 3PY 0.17606 39 3PZ 0.24785 40 4XX -0.00673 41 4YY 0.00492 42 4ZZ -0.00148 43 4XY 0.01212 44 4XZ 0.01183 45 4YZ 0.01347 46 4 C 1S 1.99220 47 2S 0.70368 48 2PX 0.60644 49 2PY 0.75458 50 2PZ 0.64392 51 3S 0.48906 52 3PX 0.27373 53 3PY 0.17608 54 3PZ 0.24779 55 4XX -0.00674 56 4YY 0.00492 57 4ZZ -0.00147 58 4XY 0.01211 59 4XZ 0.01183 60 4YZ 0.01347 61 5 H 1S 0.53316 62 2S 0.34212 63 6 H 1S 0.53316 64 2S 0.34211 65 7 C 1S 1.99218 66 2S 0.68146 67 2PX 0.70886 68 2PY 0.68425 69 2PZ 0.71025 70 3S 0.58577 71 3PX 0.31162 72 3PY 0.27243 73 3PZ 0.30474 74 4XX 0.00442 75 4YY -0.00230 76 4ZZ 0.00461 77 4XY 0.00713 78 4XZ 0.00536 79 4YZ 0.00752 80 8 H 1S 0.52925 81 2S 0.32171 82 9 H 1S 0.53342 83 2S 0.33923 84 10 C 1S 1.99218 85 2S 0.68146 86 2PX 0.70888 87 2PY 0.68424 88 2PZ 0.71023 89 3S 0.58576 90 3PX 0.31163 91 3PY 0.27241 92 3PZ 0.30475 93 4XX 0.00442 94 4YY -0.00230 95 4ZZ 0.00463 96 4XY 0.00714 97 4XZ 0.00535 98 4YZ 0.00751 99 11 H 1S 0.53342 100 2S 0.33925 101 12 H 1S 0.52925 102 2S 0.32173 103 13 C 1S 1.99196 104 2S 0.70788 105 2PX 0.60694 106 2PY 0.74877 107 2PZ 0.72132 108 3S 0.49774 109 3PX 0.40285 110 3PY 0.20003 111 3PZ 0.21527 112 4XX -0.01975 113 4YY 0.00166 114 4ZZ 0.00313 115 4XY 0.00646 116 4XZ 0.00532 117 4YZ 0.01200 118 14 H 1S 0.53326 119 2S 0.34345 120 15 C 1S 1.99196 121 2S 0.70787 122 2PX 0.60697 123 2PY 0.74878 124 2PZ 0.72128 125 3S 0.49777 126 3PX 0.40283 127 3PY 0.20000 128 3PZ 0.21535 129 4XX -0.01975 130 4YY 0.00165 131 4ZZ 0.00313 132 4XY 0.00646 133 4XZ 0.00532 134 4YZ 0.01200 135 16 H 1S 0.53326 136 2S 0.34345 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31106 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96618 145 2PZ 1.04407 146 3S 1.01134 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60070 150 4XX 0.00298 151 4YY -0.00141 152 4ZZ -0.00757 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90465 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01126 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60063 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67634 174 2PY 0.53363 175 2PZ 0.77480 176 3S 0.44897 177 3PX 0.18882 178 3PY 0.10121 179 3PZ 0.28843 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01632 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996727 -0.023077 -0.005104 0.108680 0.361724 0.000197 2 C -0.023077 4.996761 0.108655 -0.005087 0.000197 0.361732 3 C -0.005104 0.108655 4.925738 0.511406 0.000944 -0.008925 4 C 0.108680 -0.005087 0.511406 4.925818 -0.008926 0.000944 5 H 0.361724 0.000197 0.000944 -0.008926 0.610168 -0.000003 6 H 0.000197 0.361732 -0.008925 0.000944 -0.000003 0.610145 7 C -0.035098 0.371224 -0.016328 -0.008676 0.005215 -0.053188 8 H 0.002201 -0.034298 0.002106 0.000388 -0.000109 -0.000538 9 H 0.001633 -0.037692 -0.005282 0.000463 -0.000165 -0.001217 10 C 0.371248 -0.035085 -0.008677 -0.016329 -0.053196 0.005215 11 H -0.037724 0.001625 0.000464 -0.005295 -0.001206 -0.000165 12 H -0.034280 0.002210 0.000388 0.002107 -0.000546 -0.000109 13 C 0.567583 -0.040460 -0.027131 -0.014285 -0.038389 0.007059 14 H -0.049075 0.005864 0.000247 0.000047 -0.007911 -0.000146 15 C -0.040445 0.567553 -0.014260 -0.027139 0.007059 -0.038392 16 H 0.005862 -0.049079 0.000048 0.000247 -0.000146 -0.007911 17 H 0.001566 -0.025378 0.363413 -0.045548 -0.000045 0.000007 18 H -0.025394 0.001566 -0.045547 0.363412 0.000008 -0.000045 19 O -0.000061 -0.020437 0.232674 -0.040894 -0.000014 0.000695 20 O -0.020433 -0.000065 -0.040898 0.232655 0.000693 -0.000014 21 C 0.001061 0.001061 -0.062505 -0.062525 -0.000074 -0.000074 22 H -0.000104 -0.000104 0.005057 0.005051 0.000000 0.000000 23 H 0.000223 0.000223 0.005080 0.005089 0.000003 0.000003 7 8 9 10 11 12 1 C -0.035098 0.002201 0.001633 0.371248 -0.037724 -0.034280 2 C 0.371224 -0.034298 -0.037692 -0.035085 0.001625 0.002210 3 C -0.016328 0.002106 -0.005282 -0.008677 0.000464 0.000388 4 C -0.008676 0.000388 0.000463 -0.016329 -0.005295 0.002107 5 H 0.005215 -0.000109 -0.000165 -0.053196 -0.001206 -0.000546 6 H -0.053188 -0.000538 -0.001217 0.005215 -0.000165 -0.000109 7 C 5.075072 0.368647 0.356923 0.329144 -0.028741 -0.035151 8 H 0.368647 0.601469 -0.043444 -0.035159 0.004715 -0.010679 9 H 0.356923 -0.043444 0.625208 -0.028747 -0.011487 0.004708 10 C 0.329144 -0.035159 -0.028747 5.075116 0.356895 0.368638 11 H -0.028741 0.004715 -0.011487 0.356895 0.625285 -0.043455 12 H -0.035151 -0.010679 0.004708 0.368638 -0.043455 0.601473 13 C -0.030109 0.001831 0.000898 -0.024795 0.003487 -0.005799 14 H -0.000116 -0.000002 0.000016 0.005622 -0.000185 -0.000064 15 C -0.024799 -0.005814 0.003492 -0.030128 0.000900 0.001824 16 H 0.005622 -0.000064 -0.000185 -0.000116 0.000016 -0.000002 17 H -0.002057 -0.000275 0.007904 0.000176 -0.000512 0.000014 18 H 0.000178 0.000014 -0.000509 -0.002075 0.007922 -0.000275 19 O 0.000367 -0.000024 0.000142 0.000171 -0.000004 -0.000001 20 O 0.000172 -0.000001 -0.000004 0.000366 0.000142 -0.000024 21 C 0.000003 0.000000 -0.000011 0.000003 -0.000011 0.000000 22 H 0.000003 0.000000 0.000001 0.000003 0.000001 0.000000 23 H -0.000003 0.000000 -0.000001 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.567583 -0.049075 -0.040445 0.005862 0.001566 -0.025394 2 C -0.040460 0.005864 0.567553 -0.049079 -0.025378 0.001566 3 C -0.027131 0.000247 -0.014260 0.000048 0.363413 -0.045547 4 C -0.014285 0.000047 -0.027139 0.000247 -0.045548 0.363412 5 H -0.038389 -0.007911 0.007059 -0.000146 -0.000045 0.000008 6 H 0.007059 -0.000146 -0.038392 -0.007911 0.000007 -0.000045 7 C -0.030109 -0.000116 -0.024799 0.005622 -0.002057 0.000178 8 H 0.001831 -0.000002 -0.005814 -0.000064 -0.000275 0.000014 9 H 0.000898 0.000016 0.003492 -0.000185 0.007904 -0.000509 10 C -0.024795 0.005622 -0.030128 -0.000116 0.000176 -0.002075 11 H 0.003487 -0.000185 0.000900 0.000016 -0.000512 0.007922 12 H -0.005799 -0.000064 0.001824 -0.000002 0.000014 -0.000275 13 C 4.863712 0.366953 0.513827 -0.050071 0.001155 -0.000243 14 H 0.366953 0.612038 -0.050071 -0.007056 0.000012 -0.000105 15 C 0.513827 -0.050071 4.863793 0.366955 -0.000241 0.001156 16 H -0.050071 -0.007056 0.366955 0.612040 -0.000105 0.000012 17 H 0.001155 0.000012 -0.000241 -0.000105 0.566951 -0.000242 18 H -0.000243 -0.000105 0.001156 0.000012 -0.000242 0.566936 19 O 0.002489 -0.000013 0.001623 0.000454 -0.034872 0.002093 20 O 0.001630 0.000454 0.002497 -0.000013 0.002097 -0.034864 21 C 0.002091 0.000109 0.002093 0.000109 0.005513 0.005511 22 H 0.000173 0.000002 0.000173 0.000002 0.000720 0.000721 23 H -0.000027 0.000087 -0.000027 0.000088 -0.000316 -0.000316 19 20 21 22 23 1 C -0.000061 -0.020433 0.001061 -0.000104 0.000223 2 C -0.020437 -0.000065 0.001061 -0.000104 0.000223 3 C 0.232674 -0.040898 -0.062505 0.005057 0.005080 4 C -0.040894 0.232655 -0.062525 0.005051 0.005089 5 H -0.000014 0.000693 -0.000074 0.000000 0.000003 6 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 7 C 0.000367 0.000172 0.000003 0.000003 -0.000003 8 H -0.000024 -0.000001 0.000000 0.000000 0.000000 9 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 10 C 0.000171 0.000366 0.000003 0.000003 -0.000003 11 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000024 0.000000 0.000000 0.000000 13 C 0.002489 0.001630 0.002091 0.000173 -0.000027 14 H -0.000013 0.000454 0.000109 0.000002 0.000087 15 C 0.001623 0.002497 0.002093 0.000173 -0.000027 16 H 0.000454 -0.000013 0.000109 0.000002 0.000088 17 H -0.034872 0.002097 0.005513 0.000720 -0.000316 18 H 0.002093 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198904 -0.046006 0.265625 -0.050458 -0.034084 20 O -0.046006 8.198773 0.265717 -0.050474 -0.034092 21 C 0.265625 0.265717 4.653390 0.344929 0.370047 22 H -0.050458 -0.050474 0.344929 0.685935 -0.067655 23 H -0.034084 -0.034092 0.370047 -0.067655 0.603103 Mulliken charges: 1 1 C -0.147909 2 C -0.147908 3 C 0.078437 4 C 0.078397 5 H 0.124718 6 H 0.124730 7 C -0.278306 8 H 0.149037 9 H 0.127356 10 C -0.278290 11 H 0.127334 12 H 0.149021 13 C -0.101579 14 H 0.123296 15 C -0.101630 16 H 0.123295 17 H 0.160063 18 H 0.160084 19 O -0.478371 20 O -0.478310 21 C 0.207935 22 H 0.126025 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023191 2 C -0.023178 3 C 0.238500 4 C 0.238481 7 C -0.001912 10 C -0.001935 13 C 0.021716 15 C 0.021665 19 O -0.478371 20 O -0.478310 21 C 0.486535 Electronic spatial extent (au): = 1485.2132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0005 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1438 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3014 ZZ= 1.8579 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7709 YYY= 0.0033 ZZZ= -0.9026 XYY= 4.0793 XXY= 0.0030 XXZ= 0.4493 XZZ= -11.0202 YZZ= 0.0003 YYZ= -2.8067 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9400 YYYY= -453.5218 ZZZZ= -374.8313 XXXY= -0.0080 XXXZ= -18.8621 YYYX= -0.0001 YYYZ= -0.0012 ZZZX= -10.3922 ZZZY= 0.0085 XXYY= -281.2318 XXZZ= -255.2385 YYZZ= -134.5033 XXYZ= -0.0110 YYXZ= -1.1866 ZZXY= -0.0017 N-N= 6.491389361949D+02 E-N=-2.463385456853D+03 KE= 4.958692827777D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026256 2 O -19.168149 29.026362 3 O -10.286024 15.888299 4 O -10.237378 15.880865 5 O -10.236771 15.892189 6 O -10.185785 15.881678 7 O -10.185615 15.887769 8 O -10.185001 15.890706 9 O -10.184982 15.885709 10 O -10.169178 15.876564 11 O -10.168688 15.886139 12 O -1.102118 2.290486 13 O -1.006416 2.783783 14 O -0.830583 1.393770 15 O -0.761104 1.732927 16 O -0.735993 1.473517 17 O -0.729959 1.511904 18 O -0.641464 1.871444 19 O -0.607859 1.697492 20 O -0.606735 1.504427 21 O -0.585295 1.405903 22 O -0.528815 1.344181 23 O -0.500668 1.235628 24 O -0.494694 0.988531 25 O -0.470846 1.372445 26 O -0.453100 1.129867 27 O -0.451442 1.557959 28 O -0.439875 1.455846 29 O -0.408475 1.373780 30 O -0.397519 1.222868 31 O -0.388486 1.335392 32 O -0.379539 1.737793 33 O -0.362678 1.577146 34 O -0.351212 2.030855 35 O -0.345829 1.372176 36 O -0.328518 2.080342 37 O -0.322524 1.474172 38 O -0.317250 1.376138 39 O -0.274659 1.485578 40 O -0.196483 1.364392 41 O -0.190504 1.731362 42 V -0.004622 1.485932 43 V 0.015435 1.609552 44 V 0.080999 0.915243 45 V 0.109304 1.687685 46 V 0.112673 1.183751 47 V 0.119650 0.934084 48 V 0.130575 1.027732 49 V 0.133834 1.168572 50 V 0.145657 1.769783 51 V 0.154508 1.476240 52 V 0.169647 1.340435 53 V 0.171654 1.165886 54 V 0.175190 1.480820 55 V 0.180023 1.674221 56 V 0.197238 1.279947 57 V 0.202996 1.210212 58 V 0.212499 2.247261 59 V 0.242895 1.377416 60 V 0.243187 1.426311 61 V 0.247895 1.298383 62 V 0.305769 1.659864 63 V 0.317430 1.461576 64 V 0.328683 1.784276 65 V 0.375843 2.420560 66 V 0.435523 1.974824 67 V 0.470780 1.836035 68 V 0.482679 1.849592 69 V 0.487323 1.723904 70 V 0.505729 1.943422 71 V 0.530408 2.089883 72 V 0.534092 2.108115 73 V 0.546822 2.682804 74 V 0.570175 2.010599 75 V 0.573647 2.105262 76 V 0.582490 1.892844 77 V 0.582916 2.333122 78 V 0.605972 2.037457 79 V 0.626448 1.941509 80 V 0.646688 2.544731 81 V 0.651719 2.585736 82 V 0.680277 2.396436 83 V 0.691788 2.207526 84 V 0.725479 2.419977 85 V 0.738151 2.502915 86 V 0.747107 2.102301 87 V 0.763051 2.595312 88 V 0.804861 2.689992 89 V 0.813022 2.493242 90 V 0.824735 2.636164 91 V 0.835676 2.550296 92 V 0.847804 2.543846 93 V 0.849117 2.717425 94 V 0.859102 2.467687 95 V 0.866604 2.758889 96 V 0.882287 2.477123 97 V 0.888051 2.763372 98 V 0.891084 2.716585 99 V 0.897246 2.420985 100 V 0.904021 2.640416 101 V 0.919498 2.645848 102 V 0.950547 2.581744 103 V 0.962274 2.723111 104 V 0.973366 2.502680 105 V 0.985620 2.701894 106 V 1.011356 2.626840 107 V 1.053408 2.444181 108 V 1.076081 2.863508 109 V 1.120432 2.670087 110 V 1.129655 2.448904 111 V 1.140311 2.491414 112 V 1.148082 2.912603 113 V 1.199599 2.731363 114 V 1.202983 2.410274 115 V 1.251515 2.443017 116 V 1.289923 2.613354 117 V 1.314338 3.089071 118 V 1.329289 2.513622 119 V 1.399930 2.550954 120 V 1.415040 2.593786 121 V 1.441395 2.613754 122 V 1.462966 2.614731 123 V 1.486724 2.665605 124 V 1.533135 2.751246 125 V 1.563804 2.815532 126 V 1.584191 2.784730 127 V 1.628995 2.826502 128 V 1.644003 2.794635 129 V 1.679892 2.875176 130 V 1.732424 2.883822 131 V 1.746865 2.873394 132 V 1.759804 3.108694 133 V 1.792136 3.008193 134 V 1.857992 3.081159 135 V 1.870907 3.167585 136 V 1.893793 3.375254 137 V 1.898638 3.266120 138 V 1.944158 3.272870 139 V 1.961288 3.454063 140 V 1.963139 3.439742 141 V 1.988874 3.731442 142 V 2.013157 3.677670 143 V 2.015456 3.676148 144 V 2.023235 3.500446 145 V 2.059228 3.569050 146 V 2.077804 3.498435 147 V 2.098769 3.469672 148 V 2.113560 3.535415 149 V 2.181275 3.674358 150 V 2.183756 3.631649 151 V 2.237827 3.551385 152 V 2.261884 3.625889 153 V 2.278178 3.580764 154 V 2.279592 3.533952 155 V 2.316260 3.724392 156 V 2.318612 3.591521 157 V 2.372381 3.754092 158 V 2.414585 3.847195 159 V 2.448608 3.809396 160 V 2.459881 3.794927 161 V 2.464076 3.874436 162 V 2.482331 3.840208 163 V 2.510868 4.035274 164 V 2.550447 3.953381 165 V 2.590772 4.382940 166 V 2.633655 4.414785 167 V 2.648721 4.252924 168 V 2.674130 4.230524 169 V 2.691908 4.389553 170 V 2.701504 4.314857 171 V 2.754742 4.306778 172 V 2.767623 4.287688 173 V 2.803415 4.638476 174 V 2.888667 4.501897 175 V 2.896736 4.660031 176 V 2.943391 4.756895 177 V 3.132740 4.935497 178 V 3.137583 4.878516 179 V 4.011914 10.923900 180 V 4.124290 10.774205 181 V 4.127721 10.127452 182 V 4.223124 10.317986 183 V 4.288348 10.231779 184 V 4.360750 10.435564 185 V 4.379873 10.329393 186 V 4.448619 10.394587 187 V 4.509004 10.502747 188 V 4.603240 10.567443 189 V 4.870919 11.529512 Total kinetic energy from orbitals= 4.958692827777D+02 1\1\GINC-CX1-1-10-2\FTS\RB3LYP\6-31G(d)\C9H12O2\SCAN-USER-1\22-Feb-201 7\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity i ntegral=grid=ultrafine pop=full gfprint\\Title Card Required\\0,1\C,1. 1078593822,1.3664001166,0.3583381987\C,1.1077186655,-1.3663886725,0.35 79562938\C,-0.7164275645,-0.691338508,-0.8717359326\C,-0.7166045729,0. 6920607753,-0.8710139274\H,0.9705755244,2.4453702666,0.3059675213\H,0. 9701687145,-2.4453015791,0.3052051224\C,2.1158686863,-0.7787434287,-0. 6076583435\H,3.1130853997,-1.1394612972,-0.3201894125\H,1.9453405028,- 1.1719059525,-1.6189169324\C,2.1154542075,0.7789148777,-0.6079539706\H ,1.9437397884,1.171634813,-1.6191931311\H,3.1127646722,1.140276926,-0. 3216301523\C,0.7851847463,0.7055759099,1.5293463427\H,0.3184680193,1.2 451314169,2.3495853505\C,0.7849532471,-0.7058632374,1.5290998441\H,0.3 179543413,-1.2455530846,2.3490936143\H,-0.3880026842,-1.3453504776,-1. 6678719104\H,-0.3887066578,1.3471183083,-1.6665096856\O,-1.7805592951, -1.1443650327,-0.0955881204\O,-1.7806835716,1.1437622726,-0.0940247289 \C,-2.5788370153,-0.0003961771,0.1732611169\H,-3.4677527088,0.00005909 46,-0.4823329256\H,-2.8770788274,-0.0012203303,1.2253747686\\Version=E S64L-G09RevD.01\State=1-A\HF=-500.4905865\RMSD=3.363e-09\RMSF=1.276e-0 5\Dipole=0.0624347,0.0004338,-0.4247985\Quadrupole=0.4507921,-1.711048 1,1.2602561,0.0000108,-2.1268113,-0.0027549\PG=C01 [X(C9H12O2)]\\@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 1 hours 28 minutes 38.8 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 22 22:45:21 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1078593822,1.3664001166,0.3583381987 C,0,1.1077186655,-1.3663886725,0.3579562938 C,0,-0.7164275645,-0.691338508,-0.8717359326 C,0,-0.7166045729,0.6920607753,-0.8710139274 H,0,0.9705755244,2.4453702666,0.3059675213 H,0,0.9701687145,-2.4453015791,0.3052051224 C,0,2.1158686863,-0.7787434287,-0.6076583435 H,0,3.1130853997,-1.1394612972,-0.3201894125 H,0,1.9453405028,-1.1719059525,-1.6189169324 C,0,2.1154542075,0.7789148777,-0.6079539706 H,0,1.9437397884,1.171634813,-1.6191931311 H,0,3.1127646722,1.140276926,-0.3216301523 C,0,0.7851847463,0.7055759099,1.5293463427 H,0,0.3184680193,1.2451314169,2.3495853505 C,0,0.7849532471,-0.7058632374,1.5290998441 H,0,0.3179543413,-1.2455530846,2.3490936143 H,0,-0.3880026842,-1.3453504776,-1.6678719104 H,0,-0.3887066578,1.3471183083,-1.6665096856 O,0,-1.7805592951,-1.1443650327,-0.0955881204 O,0,-1.7806835716,1.1437622726,-0.0940247289 C,0,-2.5788370153,-0.0003961771,0.1732611169 H,0,-3.4677527088,0.0000590946,-0.4823329256 H,0,-2.8770788274,-0.0012203303,1.2253747686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.301 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0889 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5146 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.3012 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(2,15) 1.3828 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3834 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(3,19) 1.3928 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(4,20) 1.3928 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0983 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.5577 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.0871 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4114 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.0871 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4206 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4204 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1045 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 99.4812 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 94.1834 calculate D2E/DX2 analytically ! ! A3 A(4,1,13) 97.3174 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 115.9453 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 119.0017 calculate D2E/DX2 analytically ! ! A6 A(10,1,13) 120.6732 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 99.476 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 94.1942 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 97.3213 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 115.9513 calculate D2E/DX2 analytically ! ! A11 A(6,2,15) 119.0017 calculate D2E/DX2 analytically ! ! A12 A(7,2,15) 120.6632 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.0481 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 88.5819 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 102.2652 calculate D2E/DX2 analytically ! ! A16 A(4,3,17) 127.2436 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.9573 calculate D2E/DX2 analytically ! ! A18 A(17,3,19) 116.4596 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 107.0519 calculate D2E/DX2 analytically ! ! A20 A(1,4,18) 88.5717 calculate D2E/DX2 analytically ! ! A21 A(1,4,20) 102.2785 calculate D2E/DX2 analytically ! ! A22 A(3,4,18) 127.2523 calculate D2E/DX2 analytically ! ! A23 A(3,4,20) 108.9468 calculate D2E/DX2 analytically ! ! A24 A(18,4,20) 116.4591 calculate D2E/DX2 analytically ! ! A25 A(2,7,8) 108.0554 calculate D2E/DX2 analytically ! ! A26 A(2,7,9) 110.1673 calculate D2E/DX2 analytically ! ! A27 A(2,7,10) 112.8253 calculate D2E/DX2 analytically ! ! A28 A(8,7,9) 105.3251 calculate D2E/DX2 analytically ! ! A29 A(8,7,10) 109.1836 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 110.9622 calculate D2E/DX2 analytically ! ! A31 A(1,10,7) 112.8257 calculate D2E/DX2 analytically ! ! A32 A(1,10,11) 110.1631 calculate D2E/DX2 analytically ! ! A33 A(1,10,12) 108.0602 calculate D2E/DX2 analytically ! ! A34 A(7,10,11) 110.9638 calculate D2E/DX2 analytically ! ! A35 A(7,10,12) 109.1839 calculate D2E/DX2 analytically ! ! A36 A(11,10,12) 105.3222 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 120.1304 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 118.541 calculate D2E/DX2 analytically ! ! A39 A(14,13,15) 119.7619 calculate D2E/DX2 analytically ! ! A40 A(2,15,13) 118.5414 calculate D2E/DX2 analytically ! ! A41 A(2,15,16) 120.1318 calculate D2E/DX2 analytically ! ! A42 A(13,15,16) 119.7619 calculate D2E/DX2 analytically ! ! A43 A(3,19,21) 105.8339 calculate D2E/DX2 analytically ! ! A44 A(4,20,21) 105.8444 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 107.2942 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.891 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.5551 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.8892 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.5662 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.5832 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -178.2545 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,18) 53.0113 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,20) -63.7775 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 64.5536 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,18) -64.1806 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,20) 179.0306 calculate D2E/DX2 analytically ! ! D7 D(13,1,4,3) -57.1211 calculate D2E/DX2 analytically ! ! D8 D(13,1,4,18) 174.1447 calculate D2E/DX2 analytically ! ! D9 D(13,1,4,20) 57.3558 calculate D2E/DX2 analytically ! ! D10 D(4,1,10,7) -69.5582 calculate D2E/DX2 analytically ! ! D11 D(4,1,10,11) 55.0574 calculate D2E/DX2 analytically ! ! D12 D(4,1,10,12) 169.6285 calculate D2E/DX2 analytically ! ! D13 D(5,1,10,7) -172.2241 calculate D2E/DX2 analytically ! ! D14 D(5,1,10,11) -47.6084 calculate D2E/DX2 analytically ! ! D15 D(5,1,10,12) 66.9627 calculate D2E/DX2 analytically ! ! D16 D(13,1,10,7) 31.5034 calculate D2E/DX2 analytically ! ! D17 D(13,1,10,11) 156.119 calculate D2E/DX2 analytically ! ! D18 D(13,1,10,12) -89.3099 calculate D2E/DX2 analytically ! ! D19 D(4,1,13,14) -99.6792 calculate D2E/DX2 analytically ! ! D20 D(4,1,13,15) 66.0187 calculate D2E/DX2 analytically ! ! D21 D(5,1,13,14) 5.4545 calculate D2E/DX2 analytically ! ! D22 D(5,1,13,15) 171.1524 calculate D2E/DX2 analytically ! ! D23 D(10,1,13,14) 161.0166 calculate D2E/DX2 analytically ! ! D24 D(10,1,13,15) -33.2855 calculate D2E/DX2 analytically ! ! D25 D(6,2,3,4) 178.2013 calculate D2E/DX2 analytically ! ! D26 D(6,2,3,17) -53.0707 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,19) 63.72 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,4) -64.599 calculate D2E/DX2 analytically ! ! D29 D(7,2,3,17) 64.1289 calculate D2E/DX2 analytically ! ! D30 D(7,2,3,19) -179.0804 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,4) 57.0682 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,17) -174.2038 calculate D2E/DX2 analytically ! ! D33 D(15,2,3,19) -57.4132 calculate D2E/DX2 analytically ! ! D34 D(3,2,7,8) -169.6984 calculate D2E/DX2 analytically ! ! D35 D(3,2,7,9) -55.1243 calculate D2E/DX2 analytically ! ! D36 D(3,2,7,10) 69.4922 calculate D2E/DX2 analytically ! ! D37 D(6,2,7,8) -67.0317 calculate D2E/DX2 analytically ! ! D38 D(6,2,7,9) 47.5424 calculate D2E/DX2 analytically ! ! D39 D(6,2,7,10) 172.1589 calculate D2E/DX2 analytically ! ! D40 D(15,2,7,8) 89.2307 calculate D2E/DX2 analytically ! ! D41 D(15,2,7,9) -156.1951 calculate D2E/DX2 analytically ! ! D42 D(15,2,7,10) -31.5787 calculate D2E/DX2 analytically ! ! D43 D(3,2,15,13) -66.0273 calculate D2E/DX2 analytically ! ! D44 D(3,2,15,16) 99.6784 calculate D2E/DX2 analytically ! ! D45 D(6,2,15,13) -171.1572 calculate D2E/DX2 analytically ! ! D46 D(6,2,15,16) -5.4516 calculate D2E/DX2 analytically ! ! D47 D(7,2,15,13) 33.2899 calculate D2E/DX2 analytically ! ! D48 D(7,2,15,16) -161.0045 calculate D2E/DX2 analytically ! ! D49 D(2,3,4,1) 0.0297 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,18) 101.5959 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,20) -109.8764 calculate D2E/DX2 analytically ! ! D52 D(17,3,4,1) -101.543 calculate D2E/DX2 analytically ! ! D53 D(17,3,4,18) 0.0232 calculate D2E/DX2 analytically ! ! D54 D(17,3,4,20) 148.5509 calculate D2E/DX2 analytically ! ! D55 D(19,3,4,1) 109.9234 calculate D2E/DX2 analytically ! ! D56 D(19,3,4,18) -148.5104 calculate D2E/DX2 analytically ! ! D57 D(19,3,4,20) 0.0173 calculate D2E/DX2 analytically ! ! D58 D(2,3,19,21) 123.7702 calculate D2E/DX2 analytically ! ! D59 D(4,3,19,21) 10.6972 calculate D2E/DX2 analytically ! ! D60 D(17,3,19,21) -141.6463 calculate D2E/DX2 analytically ! ! D61 D(1,4,20,21) -123.8062 calculate D2E/DX2 analytically ! ! D62 D(3,4,20,21) -10.7267 calculate D2E/DX2 analytically ! ! D63 D(18,4,20,21) 141.6154 calculate D2E/DX2 analytically ! ! D64 D(2,7,10,1) 0.0513 calculate D2E/DX2 analytically ! ! D65 D(2,7,10,11) -124.1255 calculate D2E/DX2 analytically ! ! D66 D(2,7,10,12) 120.2216 calculate D2E/DX2 analytically ! ! D67 D(8,7,10,1) -120.1124 calculate D2E/DX2 analytically ! ! D68 D(8,7,10,11) 115.7108 calculate D2E/DX2 analytically ! ! D69 D(8,7,10,12) 0.0579 calculate D2E/DX2 analytically ! ! D70 D(9,7,10,1) 124.2322 calculate D2E/DX2 analytically ! ! D71 D(9,7,10,11) 0.0554 calculate D2E/DX2 analytically ! ! D72 D(9,7,10,12) -115.5975 calculate D2E/DX2 analytically ! ! D73 D(1,13,15,2) 0.0152 calculate D2E/DX2 analytically ! ! D74 D(1,13,15,16) -165.7447 calculate D2E/DX2 analytically ! ! D75 D(14,13,15,2) 165.7671 calculate D2E/DX2 analytically ! ! D76 D(14,13,15,16) 0.0073 calculate D2E/DX2 analytically ! ! D77 D(3,19,21,20) -17.2459 calculate D2E/DX2 analytically ! ! D78 D(3,19,21,22) 102.1979 calculate D2E/DX2 analytically ! ! D79 D(3,19,21,23) -136.1154 calculate D2E/DX2 analytically ! ! D80 D(4,20,21,19) 17.2578 calculate D2E/DX2 analytically ! ! D81 D(4,20,21,22) -102.1872 calculate D2E/DX2 analytically ! ! D82 D(4,20,21,23) 136.1201 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107859 1.366400 0.358338 2 6 0 1.107719 -1.366389 0.357956 3 6 0 -0.716428 -0.691339 -0.871736 4 6 0 -0.716605 0.692061 -0.871014 5 1 0 0.970576 2.445370 0.305968 6 1 0 0.970169 -2.445302 0.305205 7 6 0 2.115869 -0.778743 -0.607658 8 1 0 3.113085 -1.139461 -0.320189 9 1 0 1.945341 -1.171906 -1.618917 10 6 0 2.115454 0.778915 -0.607954 11 1 0 1.943740 1.171635 -1.619193 12 1 0 3.112765 1.140277 -0.321630 13 6 0 0.785185 0.705576 1.529346 14 1 0 0.318468 1.245131 2.349585 15 6 0 0.784953 -0.705863 1.529100 16 1 0 0.317954 -1.245553 2.349094 17 1 0 -0.388003 -1.345350 -1.667872 18 1 0 -0.388707 1.347118 -1.666510 19 8 0 -1.780559 -1.144365 -0.095588 20 8 0 -1.780684 1.143762 -0.094025 21 6 0 -2.578837 -0.000396 0.173261 22 1 0 -3.467753 0.000059 -0.482333 23 1 0 -2.877079 -0.001220 1.225375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.732789 0.000000 3 C 3.012539 2.301162 0.000000 4 C 2.301023 3.012596 1.383399 0.000000 5 H 1.088929 3.814580 3.751254 2.702953 0.000000 6 H 3.814558 1.088924 2.702995 3.751232 4.890672 7 C 2.559467 1.514630 2.845923 3.202425 3.541372 8 H 3.280346 2.129055 3.894892 4.280702 4.222966 9 H 3.324742 2.155797 2.806107 3.334619 4.211892 10 C 1.514631 2.559461 3.201684 2.845576 2.218800 11 H 2.155750 3.324096 3.332544 2.804852 2.505134 12 H 2.129116 3.281070 4.280204 3.894456 2.585754 13 C 1.382775 2.401920 3.157753 2.831481 2.134926 14 H 2.145439 3.377801 3.898440 3.427758 2.458087 15 C 2.401921 1.382768 2.831672 3.157438 3.385378 16 H 3.377774 2.145450 3.427950 3.897916 4.268863 17 H 3.700908 2.518254 1.081401 2.212240 4.484567 18 H 2.517954 3.701469 2.212323 1.081402 2.635237 19 O 3.853953 2.932089 1.392844 2.259589 4.540505 20 O 2.932214 3.853312 2.259440 1.392843 3.069789 21 C 3.936257 3.935828 2.244547 2.244530 4.312507 22 H 4.848695 4.848526 2.863469 2.863347 5.128325 23 H 4.301380 4.300548 3.089102 3.089196 4.651404 6 7 8 9 10 6 H 0.000000 7 C 2.218866 0.000000 8 H 2.586200 1.098725 0.000000 9 H 2.504944 1.098317 1.746818 0.000000 10 C 3.541343 1.557658 2.181340 2.203789 0.000000 11 H 4.211102 2.203816 2.897576 2.343541 1.098326 12 H 4.223744 2.181342 2.279739 2.896899 1.098723 13 C 3.385376 2.922450 3.499152 3.844797 2.518541 14 H 4.268899 4.008991 4.541351 4.923189 3.491927 15 C 2.134917 2.518409 3.004676 3.387286 2.922635 16 H 2.458101 3.491817 3.866405 4.289396 4.009190 17 H 2.635821 2.777493 3.757161 2.340293 3.450105 18 H 4.485159 3.451572 4.500911 3.434461 2.777448 19 O 3.069133 3.946903 4.898799 4.025372 4.374979 20 O 4.539598 4.375268 5.404927 4.644445 3.946787 21 C 4.311660 4.822439 5.825714 5.005249 4.822239 22 H 5.127880 5.639066 6.680736 5.653928 5.638670 23 H 4.649899 5.375321 6.290185 5.719810 5.375415 11 12 13 14 15 11 H 0.000000 12 H 1.746789 0.000000 13 C 3.387147 3.005446 0.000000 14 H 4.289302 3.867102 1.087077 0.000000 15 C 3.844416 3.500306 1.411439 2.167299 0.000000 16 H 4.922730 4.542677 2.167301 2.490685 1.087080 17 H 3.431415 4.499565 3.975534 4.832149 3.464881 18 H 2.339517 3.756566 3.464548 4.079156 3.975441 19 O 4.642804 5.405118 3.556084 4.011793 3.068183 20 O 4.024704 4.898740 3.067739 3.223033 3.555016 21 C 5.004023 5.825837 3.695133 3.831723 3.694735 22 H 5.652370 6.680504 4.757319 4.889318 4.757068 23 H 5.719043 6.290824 3.742210 3.609538 3.741557 16 17 18 19 20 16 H 0.000000 17 H 4.079748 0.000000 18 H 4.831810 2.692469 0.000000 19 O 3.223425 2.109902 3.257689 0.000000 20 O 4.010229 3.257643 2.109896 2.288128 0.000000 21 C 3.830935 3.162029 3.161839 1.420631 1.420419 22 H 4.888773 3.563775 3.563337 2.075066 2.074860 23 H 3.608233 4.046364 4.046357 2.062542 2.062494 21 22 23 21 C 0.000000 22 H 1.104525 0.000000 23 H 1.093568 1.806976 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 1.103116 1.366466 0.286427 2 6 0 1.102680 -1.366322 0.287461 3 6 0 -0.755848 -0.691687 -0.889860 4 6 0 -0.755860 0.691713 -0.889848 5 1 0 0.964502 2.445426 0.237450 6 1 0 0.963564 -2.445246 0.239227 7 6 0 2.082838 -0.779293 -0.706919 8 1 0 3.087837 -1.139982 -0.447927 9 1 0 1.883391 -1.172954 -1.712679 10 6 0 2.082577 0.778365 -0.708008 11 1 0 1.882027 1.170586 -1.714120 12 1 0 3.087713 1.139755 -0.450536 13 6 0 0.814025 0.706282 1.466533 14 1 0 0.371035 1.246314 2.299517 15 6 0 0.813640 -0.705157 1.467023 16 1 0 0.370248 -1.244370 2.300327 17 1 0 -0.450415 -1.346147 -1.694732 18 1 0 -0.450799 1.346323 -1.694742 19 8 0 -1.797374 -1.144188 -0.083335 20 8 0 -1.797215 1.143940 -0.082951 21 6 0 -2.587509 0.000014 0.207663 22 1 0 -3.494827 0.000238 -0.422217 23 1 0 -2.855513 -0.000235 1.267883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533820 0.9990061 0.9273940 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.084587887083 2.582246931766 0.541268731416 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 2.084587887083 2.582246931766 0.541268731416 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 2.084587887083 2.582246931766 0.541268731416 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.084587887083 2.582246931766 0.541268731416 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.083763325220 -2.581975080163 0.543223426368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.083763325220 -2.581975080163 0.543223426368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.083763325220 -2.581975080163 0.543223426368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.083763325220 -2.581975080163 0.543223426368 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.428346001959 -1.307098632378 -1.681590979896 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.428346001959 -1.307098632378 -1.681590979896 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.428346001959 -1.307098632378 -1.681590979896 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.428346001959 -1.307098632378 -1.681590979896 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.428368910088 1.307147522875 -1.681568418354 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.428368910088 1.307147522875 -1.681568418354 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.428368910088 1.307147522875 -1.681568418354 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.428368910088 1.307147522875 -1.681568418354 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 1.822644857040 4.621184773366 0.448715591978 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 1.822644857040 4.621184773366 0.448715591978 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 1.820872180518 -4.620844985274 0.452073051624 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 1.820872180518 -4.620844985274 0.452073051624 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 3.935992576754 -1.472650330304 -1.335883604025 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 3.935992576754 -1.472650330304 -1.335883604025 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 3.935992576754 -1.472650330304 -1.335883604025 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 3.935992576754 -1.472650330304 -1.335883604025 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 5.835165935302 -2.154253397850 -0.846459062093 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 5.835165935302 -2.154253397850 -0.846459062093 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 3.559093409600 -2.216562750463 -3.236493738865 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 3.559093409600 -2.216562750463 -3.236493738865 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 3.935500363548 1.470896674716 -1.337940613746 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 3.935500363548 1.470896674716 -1.337940613746 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 3.935500363548 1.470896674716 -1.337940613746 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 3.935500363548 1.470896674716 -1.337940613746 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 3.556516248758 2.212086954065 -3.239217271739 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 3.556516248758 2.212086954065 -3.239217271739 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 5.834931051235 2.153825574092 -0.851389293839 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 5.834931051235 2.153825574092 -0.851389293839 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 1.538284556713 1.334679245898 2.771346094155 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 1.538284556713 1.334679245898 2.771346094155 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 1.538284556713 1.334679245898 2.771346094155 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 1.538284556713 1.334679245898 2.771346094155 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 0.701154790098 2.355192138362 4.345457117126 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 0.701154790098 2.355192138362 4.345457117126 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 43 S 6 bf 120 - 120 1.537556014259 -1.332554012321 2.772271219151 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 44 SP 3 bf 121 - 124 1.537556014259 -1.332554012321 2.772271219151 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 45 SP 1 bf 125 - 128 1.537556014259 -1.332554012321 2.772271219151 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 46 D 1 bf 129 - 134 1.537556014259 -1.332554012321 2.772271219151 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 0.699667452444 -2.351519160784 4.346988113539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 0.699667452444 -2.351519160784 4.346988113539 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -0.851161588396 -2.543848388373 -3.202580147385 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -0.851161588396 -2.543848388373 -3.202580147385 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -0.851887516292 2.544181011692 -3.202598002501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -0.851887516292 2.544181011692 -3.202598002501 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 -3.396544367543 -2.162202187563 -0.157480822166 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 -3.396544367543 -2.162202187563 -0.157480822166 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 -3.396544367543 -2.162202187563 -0.157480822166 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 -3.396544367543 -2.162202187563 -0.157480822166 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 -3.396244010167 2.161732721102 -0.156755213862 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 -3.396244010167 2.161732721102 -0.156755213862 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 -3.396244010167 2.161732721102 -0.156755213862 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 -3.396244010167 2.161732721102 -0.156755213862 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 -4.889684295503 0.000025686142 0.392426633853 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 -4.889684295503 0.000025686142 0.392426633853 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 -4.889684295503 0.000025686142 0.392426633853 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 -4.889684295503 0.000025686142 0.392426633853 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 -6.604266264208 0.000449620727 -0.797874951145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 -6.604266264208 0.000449620727 -0.797874951145 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -5.396136630575 -0.000443695260 2.395951947995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 -5.396136630575 -0.000443695260 2.395951947995 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1389361949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586521 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 52 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.88D-13 1.03D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.38D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18561 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10212 -1.00642 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60786 -0.60674 Alpha occ. eigenvalues -- -0.58530 -0.52882 -0.50067 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45310 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37954 -0.36268 -0.35121 -0.34583 Alpha occ. eigenvalues -- -0.32852 -0.32252 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19050 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11965 0.13058 0.13383 0.14566 0.15451 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19724 Alpha virt. eigenvalues -- 0.20300 0.21250 0.24289 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32868 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50573 0.53041 Alpha virt. eigenvalues -- 0.53409 0.54682 0.57018 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69179 0.72548 0.73815 0.74711 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81302 0.82473 0.83568 Alpha virt. eigenvalues -- 0.84780 0.84912 0.85910 0.86660 0.88229 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95055 0.96227 0.97337 0.98562 1.01136 Alpha virt. eigenvalues -- 1.05341 1.07608 1.12043 1.12965 1.14031 Alpha virt. eigenvalues -- 1.14808 1.19960 1.20298 1.25151 1.28992 Alpha virt. eigenvalues -- 1.31434 1.32929 1.39993 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46297 1.48672 1.53314 1.56380 1.58419 Alpha virt. eigenvalues -- 1.62900 1.64400 1.67989 1.73242 1.74687 Alpha virt. eigenvalues -- 1.75980 1.79214 1.85799 1.87091 1.89379 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01316 2.01546 2.02324 2.05923 2.07780 Alpha virt. eigenvalues -- 2.09877 2.11356 2.18128 2.18376 2.23783 Alpha virt. eigenvalues -- 2.26188 2.27818 2.27959 2.31626 2.31861 Alpha virt. eigenvalues -- 2.37238 2.41458 2.44861 2.45988 2.46408 Alpha virt. eigenvalues -- 2.48233 2.51087 2.55045 2.59077 2.63366 Alpha virt. eigenvalues -- 2.64872 2.67413 2.69191 2.70150 2.75474 Alpha virt. eigenvalues -- 2.76762 2.80341 2.88867 2.89674 2.94339 Alpha virt. eigenvalues -- 3.13274 3.13758 4.01191 4.12429 4.12772 Alpha virt. eigenvalues -- 4.22312 4.28835 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87092 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00000 0.00003 -0.00009 -0.00025 2 2S -0.00013 -0.00002 0.00008 -0.00040 -0.00093 3 2PX -0.00004 -0.00002 -0.00004 0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 5 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 6 3S 0.00104 0.00002 -0.00054 0.00142 0.00418 7 3PX 0.00011 0.00010 0.00018 -0.00077 -0.00116 8 3PY -0.00042 0.00002 0.00038 -0.00027 -0.00133 9 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 10 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 11 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 12 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 13 4XY -0.00001 -0.00001 -0.00002 0.00008 0.00014 14 4XZ -0.00001 0.00000 0.00002 0.00008 0.00009 15 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 16 2 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 17 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 18 2PX 0.00000 -0.00005 -0.00004 0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 20 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 21 3S -0.00046 0.00093 -0.00054 0.00143 -0.00418 22 3PX 0.00004 0.00014 0.00018 -0.00077 0.00116 23 3PY -0.00021 0.00037 -0.00038 0.00028 -0.00133 24 3PZ -0.00002 -0.00032 -0.00029 -0.00005 -0.00027 25 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 28 4XY 0.00000 0.00001 0.00002 -0.00008 0.00014 29 4XZ 0.00001 -0.00001 0.00002 0.00008 -0.00009 30 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 31 3 C 1S -0.00001 0.00000 -0.00012 0.70229 -0.70211 32 2S -0.00001 0.00029 -0.00037 0.03461 -0.03561 33 2PX 0.00011 -0.00023 -0.00006 -0.00042 0.00032 34 2PY 0.00001 -0.00015 -0.00013 -0.00028 -0.00007 35 2PZ -0.00008 0.00021 0.00003 0.00052 -0.00061 36 3S 0.00071 -0.00197 0.00100 -0.00728 0.01890 37 3PX -0.00072 0.00087 -0.00084 -0.00005 0.00002 38 3PY -0.00015 0.00066 0.00051 0.00055 0.00447 39 3PZ 0.00064 -0.00082 0.00071 -0.00060 0.00249 40 4XX -0.00005 0.00009 0.00012 -0.00638 0.00611 41 4YY -0.00013 0.00006 -0.00003 -0.00643 0.00589 42 4ZZ -0.00006 0.00003 -0.00006 -0.00635 0.00607 43 4XY 0.00001 0.00008 -0.00004 0.00009 0.00004 44 4XZ 0.00003 -0.00006 -0.00017 -0.00020 0.00020 45 4YZ -0.00001 -0.00007 -0.00001 0.00008 -0.00001 46 4 C 1S 0.00001 -0.00001 -0.00012 0.70177 0.70263 47 2S 0.00026 0.00013 -0.00037 0.03459 0.03563 48 2PX -0.00026 -0.00001 -0.00006 -0.00042 -0.00032 49 2PY 0.00014 0.00006 0.00013 0.00028 -0.00007 50 2PZ 0.00022 0.00003 0.00003 0.00052 0.00061 51 3S -0.00207 -0.00028 0.00100 -0.00726 -0.01891 52 3PX 0.00111 -0.00024 -0.00084 -0.00005 -0.00002 53 3PY -0.00065 -0.00018 -0.00051 -0.00056 0.00447 54 3PZ -0.00102 0.00019 0.00071 -0.00060 -0.00249 55 4XX 0.00010 0.00000 0.00012 -0.00638 -0.00611 56 4YY 0.00012 -0.00009 -0.00003 -0.00642 -0.00590 57 4ZZ 0.00005 -0.00004 -0.00006 -0.00634 -0.00607 58 4XY -0.00006 -0.00004 0.00004 -0.00009 0.00004 59 4XZ -0.00007 0.00000 -0.00017 -0.00020 -0.00020 60 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 61 5 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 62 2S 0.00007 0.00000 -0.00012 -0.00011 -0.00006 63 6 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 64 2S -0.00003 0.00006 -0.00012 -0.00010 0.00006 65 7 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 66 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 67 2PX 0.00002 0.00000 0.00004 0.00013 -0.00014 68 2PY 0.00001 0.00002 -0.00004 -0.00003 -0.00001 69 2PZ 0.00001 -0.00002 0.00000 0.00005 0.00002 70 3S 0.00046 -0.00084 0.00003 0.00020 0.00051 71 3PX -0.00026 0.00039 -0.00022 -0.00030 0.00031 72 3PY 0.00017 -0.00002 0.00017 -0.00004 0.00019 73 3PZ 0.00005 -0.00017 0.00006 -0.00029 0.00052 74 4XX -0.00001 0.00001 -0.00002 -0.00005 0.00006 75 4YY 0.00000 0.00003 -0.00003 -0.00005 0.00005 76 4ZZ -0.00001 0.00002 -0.00002 -0.00003 0.00003 77 4XY -0.00001 -0.00001 0.00000 0.00003 0.00001 78 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 79 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 80 8 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00004 81 2S 0.00007 -0.00007 0.00011 0.00031 -0.00036 82 9 H 1S -0.00003 0.00006 -0.00002 -0.00003 0.00004 83 2S 0.00002 -0.00002 0.00007 -0.00036 0.00027 84 10 C 1S 0.00003 0.00000 -0.00002 -0.00007 -0.00005 85 2S 0.00013 0.00000 -0.00005 -0.00009 -0.00007 86 2PX -0.00001 0.00001 0.00004 0.00013 0.00014 87 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00001 88 2PZ -0.00002 0.00000 0.00000 0.00005 -0.00002 89 3S -0.00096 0.00002 0.00003 0.00021 -0.00052 90 3PX 0.00047 -0.00005 -0.00022 -0.00031 -0.00031 91 3PY 0.00010 -0.00014 -0.00017 0.00003 0.00019 92 3PZ -0.00017 -0.00003 0.00006 -0.00028 -0.00052 93 4XX 0.00001 -0.00001 -0.00002 -0.00005 -0.00006 94 4YY 0.00002 0.00001 -0.00003 -0.00005 -0.00004 95 4ZZ 0.00002 0.00000 -0.00002 -0.00003 -0.00003 96 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 97 4XZ 0.00003 0.00001 -0.00002 0.00002 0.00001 98 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 99 11 H 1S 0.00007 0.00000 -0.00002 -0.00003 -0.00004 100 2S -0.00003 0.00000 0.00007 -0.00036 -0.00027 101 12 H 1S 0.00001 0.00001 0.00002 0.00000 0.00004 102 2S -0.00009 0.00003 0.00011 0.00031 0.00036 103 13 C 1S 0.00003 0.00000 -0.00001 -0.00016 -0.00014 104 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00032 105 2PX -0.00007 -0.00001 0.00004 0.00009 0.00005 106 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 107 2PZ -0.00003 -0.00001 -0.00004 0.00014 0.00014 108 3S -0.00087 0.00042 0.00056 0.00021 0.00042 109 3PX 0.00010 -0.00003 -0.00004 -0.00015 -0.00041 110 3PY 0.00026 -0.00012 0.00012 -0.00018 -0.00110 111 3PZ 0.00032 -0.00009 -0.00013 -0.00010 0.00054 112 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 113 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 114 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 115 4XY -0.00001 0.00001 -0.00001 0.00004 0.00008 116 4XZ 0.00002 0.00000 -0.00002 0.00003 0.00002 117 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00001 118 14 H 1S 0.00004 -0.00001 -0.00003 0.00005 -0.00002 119 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 120 15 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 121 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 122 2PX 0.00002 -0.00007 0.00004 0.00009 -0.00005 123 2PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00003 124 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 125 3S 0.00077 -0.00058 0.00056 0.00021 -0.00042 126 3PX -0.00007 0.00007 -0.00004 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0.01272 0.00094 -0.00008 -0.00324 147 3PX -0.00013 0.00028 -0.00058 0.00043 -0.00052 148 3PY -0.00001 0.00039 -0.00045 -0.00072 -0.00023 149 3PZ 0.00013 -0.00017 0.00039 0.00015 0.00001 150 4XX 0.00196 -0.00798 -0.00014 -0.00015 0.00034 151 4YY 0.00194 -0.00806 -0.00049 -0.00001 0.00036 152 4ZZ 0.00200 -0.00795 0.00005 -0.00005 0.00033 153 4XY -0.00001 0.00003 0.00025 -0.00004 0.00016 154 4XZ 0.00000 0.00003 0.00017 0.00030 -0.00037 155 4YZ 0.00000 0.00001 -0.00004 0.00014 -0.00014 156 20 O 1S 0.96415 0.23639 -0.00006 -0.00003 -0.00013 157 2S 0.02499 0.00621 0.00005 0.00011 -0.00031 158 2PX 0.00012 0.00002 0.00010 -0.00010 -0.00007 159 2PY -0.00086 -0.00019 0.00000 -0.00004 0.00003 160 2PZ -0.00030 -0.00007 -0.00005 0.00003 0.00003 161 3S 0.01284 0.00288 0.00094 -0.00008 0.00324 162 3PX 0.00031 0.00001 -0.00058 0.00043 0.00052 163 3PY -0.00035 -0.00018 0.00045 0.00072 -0.00023 164 3PZ -0.00022 0.00003 0.00039 0.00015 -0.00001 165 4XX -0.00798 -0.00195 -0.00014 -0.00015 -0.00034 166 4YY 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0.00646 133 4XZ 0.00532 134 4YZ 0.01200 135 16 H 1S 0.53326 136 2S 0.34345 137 17 H 1S 0.52886 138 2S 0.31107 139 18 H 1S 0.52886 140 2S 0.31106 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90459 144 2PY 0.96618 145 2PZ 1.04407 146 3S 1.01134 147 3PX 0.48633 148 3PY 0.56109 149 3PZ 0.60070 150 4XX 0.00298 151 4YY -0.00141 152 4ZZ -0.00757 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90465 159 2PY 0.96627 160 2PZ 1.04402 161 3S 1.01126 162 3PX 0.48633 163 3PY 0.56109 164 3PZ 0.60063 165 4XX 0.00299 166 4YY -0.00142 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67634 174 2PY 0.53363 175 2PZ 0.77480 176 3S 0.44897 177 3PX 0.18882 178 3PY 0.10121 179 3PZ 0.28843 180 4XX 0.00762 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01632 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33333 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996727 -0.023077 -0.005104 0.108680 0.361724 0.000197 2 C -0.023077 4.996760 0.108655 -0.005087 0.000197 0.361732 3 C -0.005104 0.108655 4.925738 0.511406 0.000944 -0.008925 4 C 0.108680 -0.005087 0.511406 4.925818 -0.008926 0.000944 5 H 0.361724 0.000197 0.000944 -0.008926 0.610168 -0.000003 6 H 0.000197 0.361732 -0.008925 0.000944 -0.000003 0.610145 7 C -0.035098 0.371224 -0.016328 -0.008676 0.005215 -0.053188 8 H 0.002201 -0.034298 0.002106 0.000388 -0.000109 -0.000538 9 H 0.001633 -0.037692 -0.005282 0.000463 -0.000165 -0.001217 10 C 0.371248 -0.035085 -0.008677 -0.016329 -0.053196 0.005215 11 H -0.037724 0.001625 0.000464 -0.005295 -0.001206 -0.000165 12 H -0.034280 0.002210 0.000388 0.002107 -0.000546 -0.000109 13 C 0.567583 -0.040460 -0.027131 -0.014285 -0.038389 0.007059 14 H -0.049075 0.005864 0.000247 0.000047 -0.007911 -0.000146 15 C -0.040445 0.567553 -0.014260 -0.027139 0.007059 -0.038392 16 H 0.005862 -0.049079 0.000048 0.000247 -0.000146 -0.007911 17 H 0.001566 -0.025378 0.363413 -0.045548 -0.000045 0.000007 18 H -0.025394 0.001566 -0.045547 0.363412 0.000008 -0.000045 19 O -0.000061 -0.020437 0.232674 -0.040894 -0.000014 0.000695 20 O -0.020433 -0.000065 -0.040898 0.232655 0.000693 -0.000014 21 C 0.001061 0.001061 -0.062505 -0.062525 -0.000074 -0.000074 22 H -0.000104 -0.000104 0.005057 0.005051 0.000000 0.000000 23 H 0.000223 0.000223 0.005080 0.005089 0.000003 0.000003 7 8 9 10 11 12 1 C -0.035098 0.002201 0.001633 0.371248 -0.037724 -0.034280 2 C 0.371224 -0.034298 -0.037692 -0.035085 0.001625 0.002210 3 C -0.016328 0.002106 -0.005282 -0.008677 0.000464 0.000388 4 C -0.008676 0.000388 0.000463 -0.016329 -0.005295 0.002107 5 H 0.005215 -0.000109 -0.000165 -0.053196 -0.001206 -0.000546 6 H -0.053188 -0.000538 -0.001217 0.005215 -0.000165 -0.000109 7 C 5.075072 0.368647 0.356923 0.329144 -0.028741 -0.035151 8 H 0.368647 0.601469 -0.043444 -0.035159 0.004715 -0.010679 9 H 0.356923 -0.043444 0.625208 -0.028747 -0.011487 0.004708 10 C 0.329144 -0.035159 -0.028747 5.075116 0.356895 0.368638 11 H -0.028741 0.004715 -0.011487 0.356895 0.625285 -0.043455 12 H -0.035151 -0.010679 0.004708 0.368638 -0.043455 0.601473 13 C -0.030109 0.001831 0.000898 -0.024795 0.003487 -0.005799 14 H -0.000116 -0.000002 0.000016 0.005622 -0.000185 -0.000064 15 C -0.024799 -0.005814 0.003492 -0.030128 0.000900 0.001824 16 H 0.005622 -0.000064 -0.000185 -0.000116 0.000016 -0.000002 17 H -0.002057 -0.000275 0.007904 0.000176 -0.000512 0.000014 18 H 0.000178 0.000014 -0.000509 -0.002075 0.007922 -0.000275 19 O 0.000367 -0.000024 0.000142 0.000171 -0.000004 -0.000001 20 O 0.000172 -0.000001 -0.000004 0.000366 0.000142 -0.000024 21 C 0.000003 0.000000 -0.000011 0.000003 -0.000011 0.000000 22 H 0.000003 0.000000 0.000001 0.000003 0.000001 0.000000 23 H -0.000003 0.000000 -0.000001 -0.000003 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.567583 -0.049075 -0.040445 0.005862 0.001566 -0.025394 2 C -0.040460 0.005864 0.567553 -0.049079 -0.025378 0.001566 3 C -0.027131 0.000247 -0.014260 0.000048 0.363413 -0.045547 4 C -0.014285 0.000047 -0.027139 0.000247 -0.045548 0.363412 5 H -0.038389 -0.007911 0.007059 -0.000146 -0.000045 0.000008 6 H 0.007059 -0.000146 -0.038392 -0.007911 0.000007 -0.000045 7 C -0.030109 -0.000116 -0.024799 0.005622 -0.002057 0.000178 8 H 0.001831 -0.000002 -0.005814 -0.000064 -0.000275 0.000014 9 H 0.000898 0.000016 0.003492 -0.000185 0.007904 -0.000509 10 C -0.024795 0.005622 -0.030128 -0.000116 0.000176 -0.002075 11 H 0.003487 -0.000185 0.000900 0.000016 -0.000512 0.007922 12 H -0.005799 -0.000064 0.001824 -0.000002 0.000014 -0.000275 13 C 4.863712 0.366953 0.513827 -0.050071 0.001155 -0.000243 14 H 0.366953 0.612038 -0.050071 -0.007056 0.000012 -0.000105 15 C 0.513827 -0.050071 4.863793 0.366955 -0.000241 0.001156 16 H -0.050071 -0.007056 0.366955 0.612040 -0.000105 0.000012 17 H 0.001155 0.000012 -0.000241 -0.000105 0.566951 -0.000242 18 H -0.000243 -0.000105 0.001156 0.000012 -0.000242 0.566936 19 O 0.002489 -0.000013 0.001623 0.000454 -0.034872 0.002093 20 O 0.001630 0.000454 0.002497 -0.000013 0.002097 -0.034864 21 C 0.002091 0.000109 0.002093 0.000109 0.005513 0.005511 22 H 0.000173 0.000002 0.000173 0.000002 0.000720 0.000721 23 H -0.000027 0.000087 -0.000027 0.000088 -0.000316 -0.000316 19 20 21 22 23 1 C -0.000061 -0.020433 0.001061 -0.000104 0.000223 2 C -0.020437 -0.000065 0.001061 -0.000104 0.000223 3 C 0.232674 -0.040898 -0.062505 0.005057 0.005080 4 C -0.040894 0.232655 -0.062525 0.005051 0.005089 5 H -0.000014 0.000693 -0.000074 0.000000 0.000003 6 H 0.000695 -0.000014 -0.000074 0.000000 0.000003 7 C 0.000367 0.000172 0.000003 0.000003 -0.000003 8 H -0.000024 -0.000001 0.000000 0.000000 0.000000 9 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 10 C 0.000171 0.000366 0.000003 0.000003 -0.000003 11 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 12 H -0.000001 -0.000024 0.000000 0.000000 0.000000 13 C 0.002489 0.001630 0.002091 0.000173 -0.000027 14 H -0.000013 0.000454 0.000109 0.000002 0.000087 15 C 0.001623 0.002497 0.002093 0.000173 -0.000027 16 H 0.000454 -0.000013 0.000109 0.000002 0.000088 17 H -0.034872 0.002097 0.005513 0.000720 -0.000316 18 H 0.002093 -0.034864 0.005511 0.000721 -0.000316 19 O 8.198904 -0.046006 0.265625 -0.050458 -0.034084 20 O -0.046006 8.198773 0.265717 -0.050474 -0.034092 21 C 0.265625 0.265717 4.653390 0.344929 0.370047 22 H -0.050458 -0.050474 0.344929 0.685935 -0.067655 23 H -0.034084 -0.034092 0.370047 -0.067655 0.603103 Mulliken charges: 1 1 C -0.147909 2 C -0.147908 3 C 0.078437 4 C 0.078397 5 H 0.124718 6 H 0.124730 7 C -0.278305 8 H 0.149037 9 H 0.127356 10 C -0.278290 11 H 0.127334 12 H 0.149021 13 C -0.101580 14 H 0.123296 15 C -0.101630 16 H 0.123295 17 H 0.160063 18 H 0.160084 19 O -0.478371 20 O -0.478310 21 C 0.207935 22 H 0.126025 23 H 0.152576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023191 2 C -0.023178 3 C 0.238500 4 C 0.238481 7 C -0.001912 10 C -0.001935 13 C 0.021716 15 C 0.021664 19 O -0.478371 20 O -0.478310 21 C 0.486536 APT charges: 1 1 C 0.096405 2 C 0.096373 3 C 0.311644 4 C 0.311531 5 H -0.023362 6 H -0.023333 7 C 0.094282 8 H -0.051923 9 H -0.045902 10 C 0.094275 11 H -0.045923 12 H -0.051906 13 C -0.068053 14 H 0.007988 15 C -0.068089 16 H 0.007979 17 H 0.010292 18 H 0.010288 19 O -0.647137 20 O -0.647215 21 C 0.812943 22 H -0.128390 23 H -0.052766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073043 2 C 0.073040 3 C 0.321936 4 C 0.321819 7 C -0.003543 10 C -0.003555 13 C -0.060065 15 C -0.060110 19 O -0.647137 20 O -0.647215 21 C 0.631787 Electronic spatial extent (au): = 1485.2132 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1277 Y= 0.0005 Z= -1.0838 Tot= 1.0913 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5582 YY= -66.3032 ZZ= -62.1438 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4435 YY= -2.3014 ZZ= 1.8579 XY= -0.0018 XZ= -2.8248 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.7709 YYY= 0.0033 ZZZ= -0.9026 XYY= 4.0793 XXY= 0.0030 XXZ= 0.4493 XZZ= -11.0202 YZZ= 0.0003 YYZ= -2.8067 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9400 YYYY= -453.5218 ZZZZ= -374.8313 XXXY= -0.0080 XXXZ= -18.8622 YYYX= -0.0001 YYYZ= -0.0012 ZZZX= -10.3922 ZZZY= 0.0085 XXYY= -281.2318 XXZZ= -255.2385 YYZZ= -134.5033 XXYZ= -0.0110 YYXZ= -1.1866 ZZXY= -0.0017 N-N= 6.491389361949D+02 E-N=-2.463385457676D+03 KE= 4.958692833847D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168159 29.026256 2 O -19.168149 29.026362 3 O -10.286024 15.888299 4 O -10.237378 15.880865 5 O -10.236771 15.892189 6 O -10.185785 15.881678 7 O -10.185615 15.887769 8 O -10.185001 15.890690 9 O -10.184982 15.885725 10 O -10.169178 15.876564 11 O -10.168689 15.886139 12 O -1.102118 2.290486 13 O -1.006416 2.783783 14 O -0.830583 1.393770 15 O -0.761104 1.732927 16 O -0.735993 1.473516 17 O -0.729959 1.511904 18 O -0.641464 1.871444 19 O -0.607859 1.697487 20 O -0.606735 1.504432 21 O -0.585296 1.405903 22 O -0.528815 1.344181 23 O -0.500668 1.235628 24 O -0.494694 0.988531 25 O -0.470846 1.372445 26 O -0.453100 1.129867 27 O -0.451442 1.557959 28 O -0.439875 1.455846 29 O -0.408475 1.373780 30 O -0.397519 1.222868 31 O -0.388486 1.335391 32 O -0.379539 1.737793 33 O -0.362678 1.577148 34 O -0.351212 2.030854 35 O -0.345829 1.372176 36 O -0.328518 2.080341 37 O -0.322524 1.474172 38 O -0.317250 1.376138 39 O -0.274659 1.485578 40 O -0.196483 1.364392 41 O -0.190504 1.731362 42 V -0.004622 1.485932 43 V 0.015435 1.609552 44 V 0.080999 0.915243 45 V 0.109304 1.687685 46 V 0.112673 1.183751 47 V 0.119650 0.934084 48 V 0.130575 1.027732 49 V 0.133834 1.168572 50 V 0.145657 1.769783 51 V 0.154508 1.476240 52 V 0.169647 1.340435 53 V 0.171654 1.165887 54 V 0.175190 1.480819 55 V 0.180023 1.674221 56 V 0.197238 1.279947 57 V 0.202996 1.210212 58 V 0.212499 2.247261 59 V 0.242895 1.377417 60 V 0.243187 1.426311 61 V 0.247895 1.298383 62 V 0.305769 1.659863 63 V 0.317430 1.461576 64 V 0.328683 1.784276 65 V 0.375844 2.420560 66 V 0.435523 1.974824 67 V 0.470780 1.836035 68 V 0.482679 1.849592 69 V 0.487323 1.723904 70 V 0.505729 1.943422 71 V 0.530408 2.089880 72 V 0.534092 2.108118 73 V 0.546822 2.682804 74 V 0.570175 2.010599 75 V 0.573647 2.105262 76 V 0.582490 1.892844 77 V 0.582916 2.333122 78 V 0.605972 2.037457 79 V 0.626448 1.941509 80 V 0.646688 2.544731 81 V 0.651719 2.585736 82 V 0.680277 2.396436 83 V 0.691788 2.207526 84 V 0.725479 2.419977 85 V 0.738151 2.502915 86 V 0.747107 2.102301 87 V 0.763051 2.595312 88 V 0.804861 2.689992 89 V 0.813022 2.493242 90 V 0.824735 2.636165 91 V 0.835676 2.550296 92 V 0.847804 2.543846 93 V 0.849117 2.717425 94 V 0.859102 2.467687 95 V 0.866604 2.758890 96 V 0.882287 2.477123 97 V 0.888051 2.763372 98 V 0.891084 2.716585 99 V 0.897246 2.420985 100 V 0.904021 2.640416 101 V 0.919498 2.645848 102 V 0.950547 2.581744 103 V 0.962274 2.723111 104 V 0.973366 2.502680 105 V 0.985620 2.701894 106 V 1.011356 2.626840 107 V 1.053408 2.444181 108 V 1.076081 2.863508 109 V 1.120432 2.670087 110 V 1.129655 2.448905 111 V 1.140311 2.491414 112 V 1.148082 2.912603 113 V 1.199599 2.731363 114 V 1.202983 2.410274 115 V 1.251515 2.443017 116 V 1.289923 2.613354 117 V 1.314338 3.089071 118 V 1.329289 2.513622 119 V 1.399930 2.550954 120 V 1.415040 2.593786 121 V 1.441395 2.613754 122 V 1.462966 2.614731 123 V 1.486724 2.665605 124 V 1.533135 2.751246 125 V 1.563804 2.815532 126 V 1.584191 2.784730 127 V 1.628995 2.826502 128 V 1.644003 2.794635 129 V 1.679892 2.875176 130 V 1.732424 2.883822 131 V 1.746865 2.873394 132 V 1.759804 3.108694 133 V 1.792136 3.008193 134 V 1.857992 3.081159 135 V 1.870907 3.167585 136 V 1.893793 3.375254 137 V 1.898638 3.266120 138 V 1.944158 3.272870 139 V 1.961288 3.454063 140 V 1.963139 3.439742 141 V 1.988874 3.731442 142 V 2.013157 3.677670 143 V 2.015456 3.676148 144 V 2.023235 3.500446 145 V 2.059228 3.569050 146 V 2.077804 3.498435 147 V 2.098769 3.469672 148 V 2.113560 3.535416 149 V 2.181275 3.674358 150 V 2.183756 3.631649 151 V 2.237827 3.551385 152 V 2.261884 3.625889 153 V 2.278178 3.580764 154 V 2.279592 3.533952 155 V 2.316260 3.724393 156 V 2.318612 3.591521 157 V 2.372381 3.754091 158 V 2.414585 3.847195 159 V 2.448608 3.809397 160 V 2.459881 3.794927 161 V 2.464076 3.874436 162 V 2.482331 3.840208 163 V 2.510868 4.035274 164 V 2.550447 3.953381 165 V 2.590772 4.382940 166 V 2.633655 4.414785 167 V 2.648721 4.252924 168 V 2.674130 4.230524 169 V 2.691908 4.389553 170 V 2.701504 4.314857 171 V 2.754742 4.306778 172 V 2.767623 4.287688 173 V 2.803415 4.638476 174 V 2.888667 4.501897 175 V 2.896736 4.660031 176 V 2.943391 4.756895 177 V 3.132740 4.935496 178 V 3.137583 4.878517 179 V 4.011914 10.923900 180 V 4.124290 10.774205 181 V 4.127721 10.127452 182 V 4.223124 10.317986 183 V 4.288348 10.231779 184 V 4.360750 10.435564 185 V 4.379873 10.329393 186 V 4.448619 10.394587 187 V 4.509004 10.502747 188 V 4.603240 10.567443 189 V 4.870919 11.529512 Total kinetic energy from orbitals= 4.958692833847D+02 Exact polarizability: 113.358 0.003 96.188 1.771 -0.002 95.222 Approx polarizability: 162.481 0.013 176.004 16.894 -0.003 166.124 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.8826 -6.3391 -4.8374 -4.5291 0.0004 0.0007 Low frequencies --- 0.0009 65.8627 110.9501 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1866218 6.7633304 5.4681613 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.8826 65.8522 110.9494 Red. masses -- 7.0574 3.4201 2.2864 Frc consts -- 1.1282 0.0087 0.0166 IR Inten -- 0.5118 0.3408 1.2907 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.21 -0.12 -0.04 0.03 -0.03 0.00 -0.01 2 6 0.28 -0.09 0.21 0.12 -0.04 -0.03 -0.03 0.00 -0.01 3 6 -0.28 0.10 -0.23 -0.03 -0.08 0.07 0.00 0.00 -0.06 4 6 -0.28 -0.10 -0.23 0.03 -0.08 -0.07 0.00 0.00 -0.06 5 1 0.13 0.06 0.10 -0.21 -0.05 0.05 -0.03 0.00 -0.02 6 1 0.13 -0.06 0.10 0.21 -0.05 -0.05 -0.03 0.00 -0.02 7 6 0.00 0.00 0.01 -0.02 0.07 -0.11 0.02 0.00 0.04 8 1 0.06 0.02 -0.15 0.01 0.00 -0.33 0.01 0.00 0.08 9 1 -0.11 -0.01 0.03 -0.20 0.21 -0.13 0.06 0.00 0.03 10 6 0.00 0.00 0.01 0.02 0.07 0.11 0.02 0.00 0.04 11 1 -0.11 0.01 0.03 0.20 0.21 0.13 0.06 0.00 0.03 12 1 0.06 -0.02 -0.15 -0.01 0.01 0.33 0.01 0.00 0.08 13 6 0.01 0.06 -0.03 -0.08 -0.09 0.01 -0.07 0.00 -0.02 14 1 -0.20 0.00 -0.10 -0.16 -0.15 0.02 -0.11 0.00 -0.03 15 6 0.01 -0.06 -0.03 0.08 -0.09 -0.01 -0.07 0.00 -0.02 16 1 -0.20 0.00 -0.10 0.16 -0.15 -0.02 -0.11 0.00 -0.04 17 1 0.21 -0.16 0.19 -0.08 -0.19 0.14 0.00 0.00 -0.06 18 1 0.21 0.16 0.19 0.08 -0.19 -0.14 0.00 0.00 -0.06 19 8 -0.01 0.00 0.02 -0.01 0.06 0.17 0.00 -0.01 -0.08 20 8 -0.01 0.00 0.02 0.01 0.06 -0.17 0.00 0.01 -0.08 21 6 -0.02 0.00 0.02 0.00 0.11 0.00 0.13 0.00 0.24 22 1 -0.01 0.00 -0.01 0.00 0.03 0.00 -0.13 0.00 0.62 23 1 -0.03 0.00 0.01 0.00 0.26 0.00 0.55 0.00 0.35 4 5 6 A A A Frequencies -- 131.8477 162.6194 167.5193 Red. masses -- 4.4025 2.6034 4.6622 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0284 0.0365 1.0808 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 0.12 -0.03 0.02 -0.06 0.03 0.00 0.08 2 6 -0.24 0.10 -0.12 0.03 0.02 0.06 0.03 0.00 0.08 3 6 0.07 -0.05 0.07 -0.04 -0.04 -0.03 0.03 0.00 0.05 4 6 -0.07 -0.05 -0.07 0.04 -0.04 0.03 0.03 0.00 0.05 5 1 0.32 0.11 0.16 -0.05 0.02 -0.13 0.03 0.00 0.10 6 1 -0.32 0.11 -0.16 0.05 0.02 0.13 0.03 0.00 0.10 7 6 -0.14 0.02 -0.08 -0.11 -0.01 -0.09 -0.08 0.00 -0.03 8 1 -0.20 -0.18 -0.12 -0.09 -0.18 -0.39 -0.05 0.00 -0.14 9 1 -0.22 0.16 -0.11 -0.40 0.13 -0.09 -0.18 0.00 -0.01 10 6 0.14 0.02 0.08 0.11 -0.01 0.09 -0.08 0.00 -0.03 11 1 0.22 0.16 0.11 0.40 0.13 0.09 -0.18 0.00 -0.01 12 1 0.20 -0.18 0.12 0.10 -0.18 0.39 -0.05 0.00 -0.14 13 6 0.08 0.04 0.04 -0.04 0.09 -0.03 0.22 0.00 0.13 14 1 0.13 0.04 0.07 -0.09 0.10 -0.07 0.37 0.00 0.21 15 6 -0.08 0.04 -0.04 0.03 0.09 0.03 0.22 0.00 0.13 16 1 -0.13 0.04 -0.07 0.09 0.10 0.07 0.37 0.00 0.21 17 1 0.00 -0.04 0.03 0.00 -0.04 -0.01 0.13 0.02 0.07 18 1 0.00 -0.04 -0.03 -0.01 -0.04 0.01 0.13 -0.02 0.07 19 8 0.06 -0.05 0.10 -0.09 -0.05 -0.12 -0.14 -0.02 -0.20 20 8 -0.06 -0.05 -0.10 0.09 -0.05 0.12 -0.14 0.02 -0.20 21 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 0.01 22 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.23 0.00 0.26 23 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.20 0.00 0.08 7 8 9 A A A Frequencies -- 232.5568 264.5582 391.1266 Red. masses -- 4.1723 4.1076 3.2718 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0751 0.7801 3.5631 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.06 0.07 0.05 -0.01 -0.09 0.14 0.01 0.04 2 6 -0.07 0.06 -0.07 0.05 0.01 -0.09 0.14 -0.01 0.04 3 6 -0.08 -0.18 0.03 -0.08 -0.01 0.07 0.11 0.00 0.17 4 6 0.08 -0.18 -0.03 -0.08 0.01 0.07 0.11 0.00 0.17 5 1 0.01 0.05 0.13 0.06 -0.01 -0.11 0.25 0.03 0.08 6 1 -0.01 0.05 -0.13 0.06 0.01 -0.11 0.25 -0.03 0.08 7 6 0.05 0.12 0.06 0.24 0.00 0.07 0.01 0.01 -0.10 8 1 0.02 0.21 0.29 0.18 -0.01 0.28 0.05 -0.02 -0.30 9 1 0.28 0.05 0.04 0.43 0.00 0.03 -0.19 0.01 -0.06 10 6 -0.05 0.12 -0.06 0.24 0.00 0.07 0.01 -0.01 -0.10 11 1 -0.28 0.05 -0.04 0.43 0.00 0.03 -0.19 -0.01 -0.06 12 1 -0.02 0.21 -0.29 0.18 0.01 0.29 0.05 0.02 -0.30 13 6 0.05 -0.01 0.03 0.05 -0.01 -0.08 -0.16 -0.01 -0.05 14 1 0.08 -0.02 0.06 0.01 -0.01 -0.10 -0.33 0.02 -0.16 15 6 -0.04 -0.01 -0.03 0.05 0.01 -0.08 -0.16 0.01 -0.05 16 1 -0.08 -0.02 -0.06 0.01 0.01 -0.10 -0.33 -0.02 -0.16 17 1 -0.15 -0.25 0.05 -0.13 0.03 0.02 0.16 0.03 0.17 18 1 0.15 -0.25 -0.05 -0.13 -0.03 0.02 0.16 -0.03 0.17 19 8 -0.20 -0.05 -0.04 -0.16 0.00 0.00 -0.05 -0.01 -0.04 20 8 0.20 -0.05 0.04 -0.16 0.00 0.00 -0.05 0.01 -0.04 21 6 0.00 0.10 0.00 -0.15 0.00 0.03 -0.03 0.00 0.01 22 1 0.00 0.27 0.00 -0.18 0.00 0.08 -0.08 0.00 0.07 23 1 0.00 0.13 0.00 -0.10 0.00 0.05 0.02 0.00 0.03 10 11 12 A A A Frequencies -- 527.5181 549.2846 582.5731 Red. masses -- 3.2827 5.4812 3.8362 Frc consts -- 0.5382 0.9744 0.7671 IR Inten -- 3.0246 0.0084 1.1345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.05 0.08 -0.06 -0.16 -0.07 -0.03 -0.04 2 6 0.09 -0.02 0.05 -0.07 -0.06 0.16 0.07 -0.03 0.04 3 6 -0.12 -0.01 -0.10 -0.01 0.02 -0.02 0.20 0.01 0.22 4 6 0.12 -0.01 0.10 0.01 0.02 0.02 -0.20 0.01 -0.22 5 1 0.04 0.00 0.02 -0.09 -0.07 0.09 -0.04 -0.03 0.02 6 1 -0.04 0.00 -0.02 0.09 -0.07 -0.09 0.04 -0.03 -0.02 7 6 0.01 0.02 -0.01 -0.16 0.21 0.14 0.03 0.01 0.00 8 1 0.07 0.03 -0.20 -0.17 0.13 0.06 0.06 0.02 -0.16 9 1 -0.13 0.05 0.01 -0.25 0.16 0.18 -0.10 0.03 0.01 10 6 -0.01 0.02 0.01 0.16 0.21 -0.14 -0.03 0.01 0.00 11 1 0.13 0.05 -0.01 0.25 0.16 -0.18 0.10 0.03 -0.01 12 1 -0.07 0.03 0.20 0.17 0.13 -0.06 -0.06 0.02 0.16 13 6 0.23 0.03 0.08 0.07 -0.18 -0.20 0.12 -0.03 0.02 14 1 0.52 0.08 0.21 0.04 -0.02 -0.31 0.28 -0.01 0.09 15 6 -0.23 0.03 -0.08 -0.07 -0.18 0.20 -0.12 -0.03 -0.03 16 1 -0.52 0.08 -0.21 -0.04 -0.02 0.31 -0.28 0.00 -0.09 17 1 -0.05 -0.05 -0.03 -0.01 0.04 -0.03 0.36 -0.05 0.34 18 1 0.05 -0.05 0.03 0.01 0.04 0.03 -0.36 -0.05 -0.34 19 8 0.03 -0.01 0.05 0.02 0.01 0.01 -0.04 0.01 -0.09 20 8 -0.03 -0.01 -0.05 -0.02 0.01 -0.01 0.04 0.01 0.09 21 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 22 1 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 23 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 13 14 15 A A A Frequencies -- 597.3761 700.9874 744.6211 Red. masses -- 5.4914 1.1696 6.5809 Frc consts -- 1.1546 0.3386 2.1499 IR Inten -- 2.4060 19.8447 1.5296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.32 -0.01 0.01 0.04 0.01 0.00 0.01 0.00 2 6 -0.02 -0.32 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.00 3 6 0.06 0.02 0.08 0.01 -0.02 -0.02 0.11 0.03 -0.07 4 6 0.06 -0.02 0.08 0.01 0.02 -0.02 0.11 -0.03 -0.07 5 1 -0.08 0.31 0.01 0.40 0.10 0.21 -0.17 -0.02 -0.07 6 1 -0.08 -0.31 0.01 0.40 -0.10 0.21 -0.17 0.02 -0.07 7 6 -0.13 -0.05 0.14 0.00 0.01 0.00 0.00 -0.01 0.01 8 1 -0.09 0.10 0.21 0.00 0.00 0.00 0.01 -0.03 -0.06 9 1 0.09 0.04 0.05 0.00 0.02 0.00 -0.06 0.02 0.01 10 6 -0.13 0.05 0.14 0.00 -0.01 0.00 0.00 0.01 0.01 11 1 0.08 -0.04 0.05 0.00 -0.02 0.00 -0.06 -0.02 0.01 12 1 -0.09 -0.10 0.21 0.00 0.00 0.00 0.01 0.02 -0.06 13 6 0.07 0.03 -0.22 -0.05 -0.01 -0.01 0.03 0.00 0.01 14 1 0.04 -0.22 -0.08 0.37 0.04 0.18 -0.20 -0.05 -0.09 15 6 0.08 -0.03 -0.22 -0.05 0.01 -0.01 0.03 0.00 0.01 16 1 0.04 0.22 -0.08 0.37 -0.04 0.18 -0.20 0.05 -0.09 17 1 0.20 0.01 0.15 -0.25 0.06 -0.20 -0.01 -0.27 0.12 18 1 0.20 -0.01 0.15 -0.25 -0.06 -0.20 -0.01 0.27 0.12 19 8 0.00 -0.01 -0.01 0.00 0.03 0.00 0.01 0.39 0.01 20 8 0.00 0.01 -0.01 0.00 -0.03 0.00 0.01 -0.39 0.01 21 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.07 22 1 0.00 0.00 0.01 -0.03 0.00 0.02 -0.38 0.00 0.27 23 1 0.02 0.00 0.00 -0.01 0.00 0.01 -0.08 0.00 0.12 16 17 18 A A A Frequencies -- 781.1967 817.5773 818.3660 Red. masses -- 1.1467 1.6014 1.5548 Frc consts -- 0.4123 0.6307 0.6135 IR Inten -- 15.4402 1.0379 26.5419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 0.03 -0.06 0.02 0.01 0.00 0.01 2 6 -0.01 0.04 -0.01 -0.03 -0.06 -0.02 -0.01 0.00 -0.01 3 6 -0.01 0.02 0.00 0.02 -0.04 -0.01 -0.12 0.07 0.03 4 6 -0.01 -0.02 0.00 -0.02 -0.04 0.01 0.12 0.07 -0.03 5 1 0.12 -0.02 0.03 -0.49 -0.14 -0.29 0.03 0.00 0.02 6 1 0.12 0.02 0.03 0.49 -0.14 0.29 -0.03 0.00 -0.02 7 6 -0.02 0.02 -0.03 -0.06 0.02 0.00 -0.04 0.00 0.01 8 1 -0.05 0.10 0.20 -0.10 0.01 0.15 -0.07 -0.02 0.11 9 1 0.19 -0.10 -0.02 0.10 0.02 -0.04 0.06 -0.02 0.00 10 6 -0.02 -0.02 -0.03 0.06 0.02 0.00 0.04 0.00 -0.01 11 1 0.19 0.10 -0.02 -0.10 0.02 0.04 -0.06 -0.02 0.00 12 1 -0.05 -0.10 0.20 0.10 0.01 -0.15 0.07 -0.02 -0.11 13 6 -0.04 0.00 -0.02 0.07 0.04 0.08 -0.01 0.00 0.03 14 1 0.27 0.08 0.09 -0.28 -0.01 -0.07 -0.13 -0.05 0.00 15 6 -0.04 0.00 -0.02 -0.07 0.04 -0.08 0.01 0.00 -0.03 16 1 0.27 -0.08 0.09 0.28 -0.01 0.07 0.13 -0.05 0.00 17 1 0.38 -0.18 0.33 0.00 -0.02 -0.04 0.40 -0.20 0.48 18 1 0.38 0.18 0.33 0.00 -0.02 0.04 -0.40 -0.20 -0.48 19 8 0.00 0.01 0.00 0.03 0.03 -0.02 0.01 -0.03 -0.01 20 8 0.00 -0.01 0.00 -0.03 0.03 0.02 -0.01 -0.03 0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 23 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 837.5979 849.3911 866.8523 Red. masses -- 1.9908 1.6201 3.8484 Frc consts -- 0.8229 0.6887 1.7038 IR Inten -- 0.6366 1.7943 11.9661 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.05 -0.06 0.06 0.01 -0.01 -0.03 0.00 2 6 0.01 0.07 -0.05 -0.06 -0.06 0.01 0.01 -0.03 0.00 3 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.20 0.09 4 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.20 -0.09 5 1 0.17 -0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 -0.11 6 1 0.17 0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 0.11 7 6 -0.02 0.12 0.13 0.11 -0.08 -0.02 -0.01 0.00 -0.01 8 1 -0.04 -0.18 -0.22 0.09 -0.31 -0.29 -0.02 0.01 0.04 9 1 -0.34 0.41 0.08 -0.18 0.16 -0.06 0.02 0.00 -0.01 10 6 -0.02 -0.12 0.13 0.11 0.08 -0.02 0.01 0.00 0.01 11 1 -0.34 -0.41 0.08 -0.18 -0.16 -0.06 -0.02 0.00 0.01 12 1 -0.04 0.18 -0.22 0.09 0.31 -0.29 0.02 0.01 -0.04 13 6 0.02 -0.01 -0.06 -0.04 0.01 0.01 0.04 0.01 0.03 14 1 0.09 0.02 -0.05 0.26 -0.01 0.18 -0.14 -0.01 -0.05 15 6 0.02 0.01 -0.06 -0.04 -0.01 0.01 -0.04 0.01 -0.03 16 1 0.09 -0.02 -0.04 0.26 0.01 0.19 0.14 -0.01 0.05 17 1 0.10 -0.06 0.09 0.17 -0.10 0.15 -0.31 0.38 -0.16 18 1 0.10 0.06 0.09 0.17 0.10 0.15 0.31 0.38 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 0.11 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 -0.11 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 22 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.03 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 23 24 A A A Frequencies -- 925.8620 961.4487 961.7300 Red. masses -- 2.1421 1.2948 1.7614 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6572 0.1795 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.03 -0.08 0.00 -0.01 -0.01 0.10 0.00 2 6 0.08 0.13 -0.03 -0.08 0.00 -0.01 0.02 0.10 0.00 3 6 0.02 -0.01 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.02 4 6 -0.02 -0.01 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 5 1 -0.26 0.11 0.08 0.40 0.08 0.35 0.04 0.11 0.11 6 1 0.26 0.11 -0.08 0.40 -0.08 0.35 -0.05 0.11 -0.11 7 6 -0.10 -0.04 0.11 0.02 -0.04 -0.01 0.07 -0.04 -0.01 8 1 -0.16 -0.21 0.12 -0.02 -0.15 -0.01 0.08 -0.07 -0.11 9 1 -0.21 -0.25 0.21 -0.01 0.03 -0.03 -0.09 -0.06 0.03 10 6 0.10 -0.04 -0.11 0.02 0.03 -0.01 -0.07 -0.04 0.01 11 1 0.21 -0.25 -0.21 -0.01 -0.03 -0.03 0.09 -0.06 -0.03 12 1 0.16 -0.21 -0.12 -0.02 0.15 -0.01 -0.08 -0.07 0.11 13 6 -0.02 -0.04 0.05 0.06 -0.02 0.01 0.12 -0.04 -0.03 14 1 0.10 -0.23 0.24 -0.32 -0.09 -0.14 -0.53 -0.12 -0.32 15 6 0.02 -0.04 -0.05 0.05 0.02 0.01 -0.12 -0.04 0.03 16 1 -0.10 -0.23 -0.24 -0.31 0.09 -0.13 0.54 -0.12 0.32 17 1 -0.05 0.03 -0.06 0.09 -0.16 0.12 0.03 0.00 -0.01 18 1 0.05 0.03 0.06 0.09 0.16 0.12 -0.03 -0.01 0.01 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 21 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 0.02 0.00 23 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 972.1275 1008.1306 1016.9068 Red. masses -- 3.5439 1.7772 5.8210 Frc consts -- 1.9732 1.0642 3.5466 IR Inten -- 62.0224 6.3584 2.3056 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.06 0.08 0.02 0.03 -0.02 0.02 2 6 0.00 0.04 -0.01 -0.06 0.08 -0.02 0.03 0.02 0.02 3 6 -0.05 0.00 0.08 -0.02 0.02 -0.02 0.21 -0.04 -0.18 4 6 0.05 0.00 -0.08 0.02 0.02 0.02 0.21 0.04 -0.18 5 1 -0.07 0.03 0.00 -0.51 -0.01 -0.25 -0.12 -0.05 0.04 6 1 0.07 0.03 0.00 0.51 -0.01 0.25 -0.12 0.05 0.04 7 6 0.03 -0.02 -0.01 0.06 -0.03 -0.06 -0.02 -0.03 0.01 8 1 0.02 -0.03 -0.02 0.05 -0.05 -0.05 0.01 0.04 -0.02 9 1 -0.02 -0.03 0.00 0.04 0.00 -0.07 -0.05 -0.09 0.05 10 6 -0.03 -0.02 0.01 -0.06 -0.03 0.06 -0.02 0.03 0.01 11 1 0.02 -0.03 0.00 -0.04 0.00 0.07 -0.05 0.09 0.05 12 1 -0.02 -0.03 0.02 -0.05 -0.05 0.05 0.01 -0.04 -0.02 13 6 0.02 -0.02 -0.02 0.00 -0.06 -0.10 -0.01 -0.04 -0.03 14 1 0.01 -0.02 -0.02 0.33 0.04 0.01 0.08 -0.05 0.02 15 6 -0.02 -0.02 0.02 0.00 -0.06 0.10 -0.01 0.04 -0.03 16 1 -0.01 -0.02 0.02 -0.33 0.04 -0.01 0.08 0.05 0.02 17 1 -0.38 -0.25 0.15 0.12 -0.01 0.07 0.22 -0.12 -0.13 18 1 0.38 -0.25 -0.15 -0.12 -0.01 -0.07 0.23 0.12 -0.14 19 8 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.18 0.07 20 8 0.06 0.17 0.02 -0.01 -0.02 0.00 0.00 0.18 0.07 21 6 0.00 -0.35 0.00 0.00 0.03 0.00 -0.39 0.00 0.14 22 1 0.00 -0.24 0.00 0.00 0.01 0.00 -0.42 0.00 0.20 23 1 0.00 -0.50 0.00 0.00 0.05 0.00 -0.32 0.00 0.16 28 29 30 A A A Frequencies -- 1024.9467 1051.8536 1072.3490 Red. masses -- 2.8539 2.0157 1.8902 Frc consts -- 1.7664 1.3140 1.2807 IR Inten -- 4.6105 5.3931 82.5552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.14 -0.04 0.08 -0.04 0.04 -0.04 -0.01 -0.01 2 6 -0.04 -0.13 -0.04 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 3 6 0.02 -0.02 -0.03 -0.03 0.01 0.01 -0.06 0.10 0.05 4 6 0.02 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.10 0.05 5 1 0.19 0.16 -0.33 -0.12 -0.07 -0.08 0.13 0.02 0.06 6 1 0.19 -0.16 -0.33 0.12 -0.07 0.08 0.13 -0.02 0.06 7 6 0.03 0.15 -0.05 0.10 0.01 0.14 0.01 -0.01 -0.01 8 1 0.04 0.18 -0.05 0.21 -0.05 -0.40 -0.05 -0.14 0.04 9 1 0.18 0.30 -0.14 -0.40 0.13 0.19 0.02 0.05 -0.04 10 6 0.03 -0.15 -0.05 -0.10 0.01 -0.14 0.01 0.01 -0.01 11 1 0.18 -0.30 -0.14 0.40 0.13 -0.19 0.02 -0.05 -0.04 12 1 0.04 -0.18 -0.05 -0.21 -0.05 0.40 -0.05 0.14 0.04 13 6 -0.01 0.12 0.13 -0.04 0.02 0.05 0.01 0.03 0.01 14 1 -0.17 0.11 0.07 -0.06 0.02 0.04 -0.03 0.10 -0.05 15 6 -0.01 -0.12 0.13 0.04 0.02 -0.05 0.01 -0.03 0.01 16 1 -0.17 -0.11 0.07 0.06 0.02 -0.04 -0.03 -0.10 -0.05 17 1 0.05 -0.10 0.04 -0.01 -0.01 0.03 0.27 0.52 -0.16 18 1 0.05 0.10 0.04 0.01 -0.01 -0.03 0.28 -0.52 -0.16 19 8 -0.01 -0.02 0.01 0.01 0.00 -0.01 0.09 0.00 -0.03 20 8 -0.01 0.02 0.01 -0.01 0.00 0.01 0.09 0.00 -0.03 21 6 -0.03 0.00 0.02 0.00 0.01 0.00 -0.13 0.00 0.01 22 1 -0.03 0.00 0.01 0.00 -0.04 0.00 -0.20 0.00 0.11 23 1 -0.04 0.00 0.01 0.00 0.00 0.00 0.05 0.00 0.05 31 32 33 A A A Frequencies -- 1080.2564 1111.3732 1163.9557 Red. masses -- 3.0195 1.7462 1.5057 Frc consts -- 2.0760 1.2708 1.2019 IR Inten -- 1.4115 4.7880 9.4259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 2 6 -0.01 -0.01 0.00 0.04 0.00 -0.06 0.01 0.00 0.00 3 6 0.13 0.00 -0.18 0.02 -0.01 -0.01 -0.02 -0.03 0.01 4 6 -0.13 0.00 0.18 0.02 0.01 -0.01 -0.02 0.03 0.01 5 1 0.02 -0.01 -0.02 0.19 0.02 -0.24 0.01 0.00 -0.05 6 1 -0.01 -0.01 0.02 0.19 -0.02 -0.24 0.01 0.00 -0.05 7 6 0.00 0.00 0.02 -0.03 -0.11 0.04 0.00 0.00 0.00 8 1 0.01 -0.03 -0.05 -0.08 -0.24 0.07 0.01 0.02 -0.01 9 1 -0.03 0.03 0.01 -0.11 -0.18 0.08 -0.02 -0.04 0.02 10 6 0.00 0.00 -0.02 -0.03 0.11 0.04 0.00 0.00 0.00 11 1 0.03 0.03 -0.01 -0.11 0.18 0.08 -0.02 0.04 0.02 12 1 -0.01 -0.02 0.05 -0.08 0.24 0.07 0.01 -0.02 -0.01 13 6 -0.01 0.00 0.01 0.00 0.10 0.04 0.00 0.00 0.00 14 1 -0.02 -0.02 0.03 0.04 0.46 -0.16 0.00 -0.03 0.02 15 6 0.01 0.00 -0.01 -0.01 -0.10 0.04 0.00 0.00 0.00 16 1 0.02 -0.02 -0.03 0.04 -0.46 -0.16 0.00 0.03 0.02 17 1 0.60 -0.07 0.07 -0.05 -0.08 0.02 -0.07 -0.13 0.07 18 1 -0.60 -0.08 -0.08 -0.05 0.08 0.02 -0.07 0.13 0.07 19 8 -0.12 0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 0.04 20 8 0.12 0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 0.04 21 6 0.00 -0.14 0.00 0.01 0.00 0.00 -0.04 0.00 -0.18 22 1 0.00 0.28 0.00 0.03 0.00 -0.02 -0.46 0.00 0.42 23 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 -0.01 34 35 36 A A A Frequencies -- 1187.6628 1191.3216 1198.8937 Red. masses -- 1.1780 1.1627 1.9809 Frc consts -- 0.9790 0.9723 1.6776 IR Inten -- 64.9108 0.0073 236.1650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 0.04 -0.06 0.01 0.00 0.00 2 6 0.00 0.00 0.02 -0.02 0.04 0.06 0.01 0.00 0.00 3 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.06 -0.04 0.06 4 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.04 0.06 5 1 -0.22 -0.02 0.34 0.24 0.05 -0.49 -0.13 -0.01 0.19 6 1 -0.22 0.02 0.34 -0.24 0.05 0.49 -0.13 0.01 0.19 7 6 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 8 1 -0.03 -0.01 0.04 0.04 0.09 -0.02 0.04 0.10 -0.02 9 1 0.14 0.28 -0.14 0.02 0.07 -0.03 0.05 0.12 -0.05 10 6 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.14 -0.28 -0.14 -0.02 0.07 0.03 0.05 -0.12 -0.05 12 1 -0.03 0.01 0.04 -0.04 0.09 0.02 0.04 -0.10 -0.02 13 6 0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 14 1 0.06 0.37 -0.22 -0.06 -0.36 0.21 0.03 0.21 -0.12 15 6 0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 16 1 0.06 -0.37 -0.22 0.06 -0.36 -0.21 0.03 -0.21 -0.12 17 1 0.03 0.06 -0.07 -0.03 0.00 -0.01 -0.37 -0.36 0.20 18 1 0.03 -0.06 -0.07 0.03 0.00 0.01 -0.37 0.35 0.20 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 -0.03 -0.08 20 8 -0.04 0.00 0.03 0.00 0.00 0.00 0.11 0.03 -0.08 21 6 0.04 0.00 -0.04 0.00 0.00 0.00 -0.11 0.00 0.06 22 1 -0.03 0.00 0.05 0.00 -0.01 0.00 -0.02 0.00 -0.05 23 1 0.12 0.00 -0.02 0.00 0.01 0.00 -0.17 0.00 0.04 37 38 39 A A A Frequencies -- 1212.5554 1233.9280 1290.5958 Red. masses -- 1.0769 1.1030 1.0922 Frc consts -- 0.9329 0.9895 1.0718 IR Inten -- 0.3207 4.8042 3.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.02 0.00 0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 -0.03 -0.02 0.00 -0.01 3 6 0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 0.01 -0.01 4 6 -0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.00 0.02 0.13 -0.03 -0.01 0.01 6 1 0.00 0.00 0.00 0.00 -0.02 0.13 0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.03 -0.04 0.00 -0.03 8 1 0.00 0.00 0.00 0.25 0.43 -0.28 0.16 0.48 -0.15 9 1 0.00 0.00 0.00 -0.15 -0.22 0.15 -0.09 -0.42 0.14 10 6 0.00 0.00 0.00 0.02 0.00 0.03 0.04 -0.01 0.03 11 1 0.00 0.00 0.00 -0.15 0.22 0.15 0.09 -0.42 -0.14 12 1 0.00 0.00 0.00 0.25 -0.43 -0.28 -0.16 0.48 0.15 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 14 1 0.00 0.01 0.00 0.02 0.17 -0.09 -0.01 0.02 -0.01 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 16 1 0.00 0.01 0.00 0.02 -0.17 -0.09 0.01 0.02 0.01 17 1 -0.03 -0.08 0.02 0.11 0.06 -0.01 -0.03 -0.06 0.04 18 1 0.03 -0.08 -0.02 0.11 -0.06 -0.01 0.03 -0.06 -0.04 19 8 -0.01 0.01 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 20 8 0.01 0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1305.0225 1324.0179 1370.2916 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5265 9.8629 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.02 0.08 -0.01 -0.01 0.03 2 6 0.00 0.00 0.00 -0.06 -0.02 0.08 0.01 -0.01 -0.03 3 6 -0.06 -0.06 0.05 0.02 0.03 0.00 0.00 0.00 0.00 4 6 0.06 -0.06 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 -0.06 0.02 0.03 0.16 -0.01 -0.28 6 1 0.00 0.00 -0.01 -0.06 -0.02 0.03 -0.16 -0.01 0.28 7 6 0.00 0.00 -0.01 0.06 0.13 -0.05 0.05 0.08 -0.05 8 1 0.02 0.06 -0.03 -0.13 -0.27 0.14 -0.13 -0.29 0.13 9 1 -0.01 -0.07 0.02 -0.23 -0.42 0.23 -0.18 -0.35 0.17 10 6 0.00 0.00 0.01 0.06 -0.13 -0.05 -0.05 0.08 0.05 11 1 0.00 -0.07 -0.02 -0.23 0.42 0.23 0.18 -0.35 -0.17 12 1 -0.02 0.07 0.03 -0.13 0.27 0.13 0.13 -0.29 -0.13 13 6 0.00 0.00 0.00 0.02 0.05 -0.06 -0.01 -0.03 0.02 14 1 0.00 -0.01 0.01 0.04 0.14 -0.12 0.03 0.23 -0.13 15 6 0.00 0.00 0.00 0.02 -0.05 -0.06 0.01 -0.03 -0.02 16 1 0.00 -0.01 -0.01 0.04 -0.14 -0.12 -0.03 0.23 0.13 17 1 0.36 0.46 -0.22 -0.14 -0.07 0.02 0.01 0.00 0.00 18 1 -0.36 0.46 0.22 -0.14 0.07 0.02 -0.01 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.40 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 43 44 45 A A A Frequencies -- 1405.1379 1459.6596 1461.2658 Red. masses -- 1.5824 1.3464 2.8434 Frc consts -- 1.8408 1.6902 3.5772 IR Inten -- 2.7880 5.4447 58.7877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.08 0.00 0.00 0.00 -0.06 -0.06 0.05 2 6 0.06 0.04 -0.08 0.00 0.00 0.00 -0.06 0.06 0.05 3 6 0.00 0.00 0.00 -0.04 -0.03 0.04 0.07 0.23 -0.01 4 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.07 -0.23 -0.01 5 1 0.15 0.05 -0.32 0.01 0.00 -0.01 0.18 -0.04 -0.10 6 1 -0.15 0.05 0.32 -0.01 0.00 0.01 0.18 0.04 -0.10 7 6 -0.06 -0.05 0.06 0.00 0.00 0.00 0.01 -0.07 0.00 8 1 0.06 0.18 -0.09 0.01 0.01 -0.01 0.12 0.24 -0.05 9 1 0.11 0.23 -0.08 0.01 0.00 0.00 0.02 0.20 -0.10 10 6 0.06 -0.05 -0.06 0.00 0.00 0.00 0.01 0.07 0.00 11 1 -0.11 0.23 0.08 -0.01 0.00 0.00 0.02 -0.20 -0.10 12 1 -0.06 0.18 0.09 -0.01 0.01 0.01 0.12 -0.24 -0.05 13 6 0.00 -0.06 0.02 0.00 0.00 0.00 0.01 0.09 -0.05 14 1 0.06 0.40 -0.25 0.00 0.01 -0.01 0.01 -0.12 0.08 15 6 0.00 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.09 -0.05 16 1 -0.06 0.40 0.25 0.00 0.01 0.01 0.01 0.12 0.08 17 1 0.00 0.00 0.00 0.10 0.15 -0.05 -0.41 -0.16 0.18 18 1 0.00 0.00 0.00 -0.11 0.15 0.05 -0.41 0.16 0.17 19 8 0.00 0.00 0.00 0.04 0.02 -0.02 -0.02 -0.03 0.01 20 8 0.00 0.00 0.00 -0.04 0.02 0.02 -0.02 0.03 0.01 21 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.02 0.00 -0.03 22 1 0.00 -0.03 0.00 0.00 0.69 0.00 -0.05 -0.01 0.07 23 1 0.00 -0.04 0.00 0.00 0.65 0.00 -0.01 -0.01 -0.03 46 47 48 A A A Frequencies -- 1483.5606 1518.1604 1539.0070 Red. masses -- 1.8469 1.0984 1.2156 Frc consts -- 2.3950 1.4916 1.6964 IR Inten -- 9.7031 0.8049 9.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.13 0.00 0.01 -0.01 0.01 0.01 -0.02 2 6 0.06 0.00 -0.13 0.00 0.01 0.01 0.01 -0.01 -0.02 3 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 5 1 -0.22 -0.01 0.48 -0.01 0.01 0.02 -0.02 0.01 0.01 6 1 -0.22 0.01 0.48 0.01 0.01 -0.02 -0.02 -0.01 0.01 7 6 -0.01 0.03 0.01 0.03 -0.04 -0.03 -0.04 0.04 0.04 8 1 -0.06 -0.07 0.08 -0.01 0.24 0.43 0.00 -0.25 -0.42 9 1 -0.11 -0.10 0.09 -0.45 0.21 -0.01 0.44 -0.23 0.02 10 6 -0.01 -0.03 0.01 -0.03 -0.04 0.03 -0.04 -0.04 0.04 11 1 -0.11 0.10 0.09 0.45 0.21 0.01 0.44 0.23 0.02 12 1 -0.06 0.07 0.08 0.01 0.24 -0.43 0.00 0.25 -0.42 13 6 -0.02 0.12 0.04 -0.01 -0.01 0.02 0.00 -0.04 0.02 14 1 -0.07 -0.25 0.26 0.00 0.06 -0.02 0.00 0.03 -0.02 15 6 -0.02 -0.12 0.04 0.01 -0.01 -0.02 0.00 0.04 0.02 16 1 -0.07 0.25 0.26 0.00 0.06 0.02 0.00 -0.03 -0.02 17 1 -0.04 -0.02 0.04 0.02 0.01 0.00 -0.07 -0.03 0.05 18 1 -0.04 0.02 0.04 -0.02 0.01 0.00 -0.07 0.03 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 49 50 51 A A A Frequencies -- 1568.9723 1573.4793 1613.1420 Red. masses -- 2.7014 1.2330 3.8024 Frc consts -- 3.9180 1.7986 5.8299 IR Inten -- 18.6285 1.2208 1.7835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 0.09 -0.01 -0.02 0.02 0.08 0.09 -0.21 2 6 -0.03 0.08 0.09 -0.01 0.02 0.02 -0.08 0.09 0.21 3 6 0.00 -0.13 0.01 -0.01 -0.05 0.01 0.01 0.00 0.00 4 6 0.00 0.13 0.01 -0.01 0.05 0.01 -0.01 0.00 0.00 5 1 0.03 -0.08 0.00 0.01 -0.02 0.00 -0.15 0.10 0.24 6 1 0.03 0.08 0.00 0.01 0.02 0.00 0.15 0.10 -0.24 7 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.03 8 1 0.06 -0.04 -0.26 0.01 0.00 -0.06 0.03 -0.05 -0.13 9 1 0.31 -0.01 -0.06 0.07 0.00 -0.02 0.21 0.00 -0.07 10 6 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 0.03 11 1 0.31 0.01 -0.06 0.07 0.00 -0.02 -0.21 0.00 0.07 12 1 0.06 0.04 -0.26 0.01 0.00 -0.06 -0.03 -0.05 0.13 13 6 0.02 0.19 -0.09 0.00 0.05 -0.02 -0.07 -0.12 0.22 14 1 -0.01 -0.17 0.13 0.00 -0.04 0.03 0.00 0.44 -0.09 15 6 0.02 -0.19 -0.09 0.00 -0.05 -0.02 0.07 -0.12 -0.21 16 1 -0.01 0.17 0.13 0.00 0.04 0.03 0.00 0.44 0.09 17 1 0.08 0.05 -0.13 0.04 0.02 -0.04 -0.02 0.01 -0.02 18 1 0.08 -0.05 -0.13 0.04 -0.02 -0.04 0.02 0.01 0.02 19 8 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 -0.06 0.00 0.03 0.08 0.00 -0.03 0.00 0.00 0.00 22 1 0.23 0.00 -0.35 -0.38 0.00 0.57 0.00 0.00 0.00 23 1 0.38 0.00 0.12 -0.66 0.00 -0.19 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7478 3016.4987 3032.3236 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5609 5.6902 5.7455 IR Inten -- 203.7025 36.2181 76.3388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.03 0.02 8 1 0.01 0.00 0.00 0.53 -0.18 0.15 0.51 -0.17 0.15 9 1 0.00 0.00 -0.01 -0.09 -0.13 -0.36 -0.10 -0.15 -0.39 10 6 0.00 0.00 0.00 0.04 0.03 -0.02 -0.03 -0.03 0.03 11 1 0.00 0.00 -0.01 0.09 -0.13 0.36 -0.11 0.16 -0.44 12 1 0.01 0.00 0.00 -0.53 -0.18 -0.15 0.47 0.16 0.14 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.79 0.00 0.58 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 0.02 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4154 3058.2803 3111.4648 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9805 6.0807 6.2504 IR Inten -- 3.8783 54.7743 40.9808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.04 -0.01 -0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 8 1 0.33 -0.12 0.08 0.42 -0.15 0.10 0.00 0.00 0.00 9 1 0.11 0.21 0.56 0.10 0.19 0.49 0.00 0.00 0.00 10 6 0.04 -0.01 0.05 -0.04 0.00 -0.05 0.00 0.00 0.00 11 1 -0.10 0.20 -0.52 0.10 -0.19 0.49 0.00 0.00 0.00 12 1 -0.38 -0.14 -0.09 0.42 0.15 0.10 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.07 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 -0.96 58 59 60 A A A Frequencies -- 3160.3546 3163.3340 3182.7974 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9905 2.4090 29.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 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 -0.09 0.63 -0.03 -0.09 0.66 -0.03 -0.04 0.31 -0.02 6 1 0.08 0.62 0.03 -0.09 -0.67 -0.03 0.04 0.31 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 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 -0.02 0.00 0.01 -0.03 0.00 0.00 -0.01 12 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 6 -0.01 0.01 0.02 -0.01 0.01 0.01 0.02 -0.02 -0.04 14 1 0.13 -0.16 -0.24 0.08 -0.10 -0.16 -0.26 0.31 0.49 15 6 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.04 16 1 -0.13 -0.16 0.24 0.09 0.11 -0.16 0.26 0.31 -0.49 17 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6282 3240.2508 3259.6319 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6113 6.7381 6.9028 IR Inten -- 25.2849 0.3583 8.2266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 5 1 -0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 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 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.27 -0.34 0.51 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.21 0.43 0.51 -0.20 0.44 0.51 18 1 0.00 0.00 0.00 0.21 0.43 -0.52 -0.20 -0.44 0.51 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.905921806.536661946.03507 X 0.99964 -0.00002 -0.02684 Y 0.00001 1.00000 -0.00005 Z 0.02684 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04794 0.04451 Rotational constants (GHZ): 1.95338 0.99901 0.92739 1 imaginary frequencies ignored. Zero-point vibrational energy 507884.8 (Joules/Mol) 121.38739 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.75 159.63 189.70 233.97 241.02 (Kelvin) 334.60 380.64 562.74 758.98 790.30 838.19 859.49 1008.56 1071.34 1123.97 1176.31 1177.44 1205.12 1222.08 1247.21 1332.11 1383.31 1383.71 1398.67 1450.47 1463.10 1474.67 1513.38 1542.87 1554.25 1599.02 1674.67 1708.78 1714.04 1724.94 1744.59 1775.34 1856.88 1877.63 1904.96 1971.54 2021.68 2100.12 2102.43 2134.51 2184.29 2214.29 2257.40 2263.88 2320.95 4268.48 4340.06 4362.83 4364.40 4400.18 4476.70 4547.04 4551.33 4579.33 4602.11 4661.99 4689.88 Zero-point correction= 0.193443 (Hartree/Particle) Thermal correction to Energy= 0.202932 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158435 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.106 Vibration 1 0.597 1.971 4.274 Vibration 2 0.607 1.940 3.252 Vibration 3 0.612 1.922 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.463 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.632 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.133412D-72 -72.874804 -167.800437 Total V=0 0.126667D+17 16.102662 37.077751 Vib (Bot) 0.280516D-86 -86.552042 -199.293442 Vib (Bot) 1 0.313362D+01 0.496046 1.142188 Vib (Bot) 2 0.184562D+01 0.266142 0.612815 Vib (Bot) 3 0.154550D+01 0.189068 0.435346 Vib (Bot) 4 0.124217D+01 0.094182 0.216863 Vib (Bot) 5 0.120397D+01 0.080615 0.185623 Vib (Bot) 6 0.845974D+00 -0.072643 -0.167266 Vib (Bot) 7 0.732516D+00 -0.135183 -0.311270 Vib (Bot) 8 0.458640D+00 -0.338528 -0.779490 Vib (Bot) 9 0.303873D+00 -0.517308 -1.191146 Vib (Bot) 10 0.285900D+00 -0.543786 -1.252114 Vib (Bot) 11 0.260893D+00 -0.583538 -1.343645 Vib (Bot) 12 0.250634D+00 -0.600960 -1.383763 Vib (V=0) 0.266332D+03 2.425424 5.584745 Vib (V=0) 1 0.367326D+01 0.565051 1.301078 Vib (V=0) 2 0.241215D+01 0.382404 0.880518 Vib (V=0) 3 0.212437D+01 0.327229 0.753473 Vib (V=0) 4 0.183903D+01 0.264588 0.609237 Vib (V=0) 5 0.180366D+01 0.256156 0.589820 Vib (V=0) 6 0.148269D+01 0.171049 0.393856 Vib (V=0) 7 0.138689D+01 0.142043 0.327066 Vib (V=0) 8 0.117849D+01 0.071326 0.164235 Vib (V=0) 9 0.108510D+01 0.035469 0.081670 Vib (V=0) 10 0.107597D+01 0.031799 0.073220 Vib (V=0) 11 0.106397D+01 0.026930 0.062010 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645147D+06 5.809659 13.377234 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001461 0.000001166 0.000003873 2 6 0.000000317 0.000001146 0.000002401 3 6 0.000009536 -0.000003047 -0.000021437 4 6 -0.000006069 -0.000015272 -0.000000033 5 1 -0.000000620 -0.000000222 0.000003239 6 1 0.000001638 -0.000000548 0.000000005 7 6 -0.000004730 -0.000000910 -0.000002260 8 1 -0.000000448 -0.000000914 -0.000002517 9 1 -0.000001892 0.000000258 -0.000000418 10 6 0.000002161 0.000001769 -0.000001014 11 1 -0.000000498 -0.000000170 -0.000001245 12 1 -0.000000634 -0.000000010 -0.000000690 13 6 0.000000509 0.000001871 -0.000003589 14 1 0.000000573 0.000000528 -0.000000537 15 6 -0.000003447 -0.000001886 -0.000002779 16 1 0.000001212 0.000000648 -0.000000298 17 1 -0.000002558 -0.000003101 0.000000310 18 1 0.000003367 -0.000005727 -0.000001548 19 8 -0.000013984 0.000049890 0.000006514 20 8 0.000021428 0.000046795 0.000011108 21 6 -0.000004603 -0.000066350 0.000004936 22 1 -0.000000536 -0.000013429 0.000001949 23 1 -0.000002184 0.000007513 0.000004028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066350 RMS 0.000012760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043439 RMS 0.000005865 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03048 0.00063 0.00207 0.00348 0.00460 Eigenvalues --- 0.01312 0.01323 0.01420 0.01621 0.01926 Eigenvalues --- 0.02134 0.02343 0.02537 0.02912 0.02988 Eigenvalues --- 0.03513 0.04053 0.04216 0.04450 0.04632 Eigenvalues --- 0.04969 0.05212 0.05369 0.05406 0.07162 Eigenvalues --- 0.07386 0.08132 0.08404 0.08443 0.09061 Eigenvalues --- 0.09927 0.10479 0.10637 0.11631 0.11815 Eigenvalues --- 0.11895 0.13270 0.14273 0.18200 0.19475 Eigenvalues --- 0.24539 0.25586 0.26777 0.27963 0.28374 Eigenvalues --- 0.31354 0.31973 0.32373 0.32978 0.33212 Eigenvalues --- 0.33249 0.33663 0.34739 0.35392 0.35397 Eigenvalues --- 0.35803 0.35975 0.37098 0.37100 0.40587 Eigenvalues --- 0.42543 0.43450 0.44315 Eigenvectors required to have negative eigenvalues: R5 R1 D56 D54 D63 1 0.56946 0.56945 -0.17312 0.17300 0.15256 D60 D24 D47 D16 D42 1 -0.15248 0.12039 -0.12039 -0.11464 0.11461 Angle between quadratic step and forces= 81.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042691 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34830 0.00000 0.00000 0.00001 0.00001 4.34832 R2 2.05778 0.00000 0.00000 0.00000 0.00000 2.05777 R3 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R4 2.61307 0.00000 0.00000 -0.00001 -0.00001 2.61306 R5 4.34857 0.00000 0.00000 -0.00024 -0.00024 4.34833 R6 2.05777 0.00000 0.00000 0.00001 0.00001 2.05777 R7 2.86224 0.00000 0.00000 0.00000 0.00000 2.86224 R8 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R9 2.61425 -0.00001 0.00000 0.00000 0.00000 2.61425 R10 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R11 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 R12 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R13 2.63209 0.00001 0.00000 0.00003 0.00003 2.63212 R14 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R15 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R16 2.94355 0.00000 0.00000 0.00001 0.00001 2.94355 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R20 2.66723 0.00000 0.00000 -0.00001 -0.00001 2.66722 R21 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R22 2.68460 -0.00004 0.00000 -0.00021 -0.00021 2.68440 R23 2.68420 0.00004 0.00000 0.00019 0.00019 2.68440 R24 2.08725 0.00000 0.00000 0.00001 0.00001 2.08725 R25 2.06654 0.00000 0.00000 0.00000 0.00000 2.06655 A1 1.73627 0.00000 0.00000 -0.00001 -0.00001 1.73626 A2 1.64381 0.00000 0.00000 0.00013 0.00013 1.64394 A3 1.69851 0.00000 0.00000 -0.00002 -0.00002 1.69849 A4 2.02363 0.00000 0.00000 0.00006 0.00006 2.02368 A5 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A6 2.10615 0.00000 0.00000 -0.00008 -0.00008 2.10607 A7 1.73618 0.00000 0.00000 0.00008 0.00008 1.73626 A8 1.64400 0.00000 0.00000 -0.00007 -0.00007 1.64393 A9 1.69858 0.00000 0.00000 -0.00009 -0.00009 1.69849 A10 2.02373 0.00000 0.00000 -0.00005 -0.00005 2.02368 A11 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A12 2.10597 0.00000 0.00000 0.00010 0.00010 2.10607 A13 1.86834 0.00000 0.00000 0.00004 0.00004 1.86838 A14 1.54605 0.00000 0.00000 0.00000 0.00000 1.54605 A15 1.78486 -0.00001 0.00000 -0.00003 -0.00003 1.78483 A16 2.22082 0.00000 0.00000 0.00007 0.00007 2.22089 A17 1.90166 0.00000 0.00000 -0.00011 -0.00011 1.90156 A18 2.03260 0.00000 0.00000 0.00004 0.00004 2.03264 A19 1.86841 0.00000 0.00000 -0.00002 -0.00002 1.86838 A20 1.54587 0.00000 0.00000 0.00018 0.00018 1.54605 A21 1.78510 -0.00001 0.00000 -0.00026 -0.00026 1.78483 A22 2.22097 -0.00001 0.00000 -0.00008 -0.00008 2.22089 A23 1.90148 0.00000 0.00000 0.00007 0.00007 1.90156 A24 2.03259 0.00000 0.00000 0.00005 0.00005 2.03264 A25 1.88592 0.00000 0.00000 0.00005 0.00005 1.88597 A26 1.92278 0.00000 0.00000 -0.00004 -0.00004 1.92274 A27 1.96917 0.00000 0.00000 0.00000 0.00000 1.96917 A28 1.83827 0.00000 0.00000 -0.00002 -0.00002 1.83825 A29 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A30 1.93666 0.00000 0.00000 0.00001 0.00001 1.93667 A31 1.96918 0.00000 0.00000 -0.00001 -0.00001 1.96918 A32 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A33 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A34 1.93668 0.00000 0.00000 -0.00002 -0.00002 1.93667 A35 1.90562 0.00000 0.00000 0.00000 0.00000 1.90562 A36 1.83822 0.00000 0.00000 0.00003 0.00003 1.83825 A37 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A38 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A39 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A40 2.06894 0.00000 0.00000 0.00000 0.00000 2.06893 A41 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A42 2.09024 0.00000 0.00000 0.00000 0.00000 2.09024 A43 1.84715 0.00002 0.00000 0.00006 0.00006 1.84721 A44 1.84733 -0.00001 0.00000 -0.00012 -0.00012 1.84721 A45 1.87264 -0.00001 0.00000 -0.00003 -0.00003 1.87260 A46 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91795 A47 1.91210 0.00001 0.00000 0.00010 0.00010 1.91220 A48 1.91793 0.00001 0.00000 0.00002 0.00002 1.91795 A49 1.91229 -0.00001 0.00000 -0.00009 -0.00009 1.91220 A50 1.93004 0.00000 0.00000 0.00001 0.00001 1.93005 D1 -3.11113 0.00000 0.00000 0.00047 0.00047 -3.11065 D2 0.92522 0.00000 0.00000 0.00050 0.00050 0.92572 D3 -1.11313 0.00000 0.00000 0.00043 0.00043 -1.11270 D4 1.12667 0.00000 0.00000 0.00039 0.00039 1.12706 D5 -1.12016 0.00000 0.00000 0.00041 0.00041 -1.11975 D6 3.12467 0.00000 0.00000 0.00035 0.00035 3.12502 D7 -0.99695 0.00000 0.00000 0.00044 0.00044 -0.99651 D8 3.03940 0.00000 0.00000 0.00047 0.00047 3.03987 D9 1.00105 0.00000 0.00000 0.00040 0.00040 1.00145 D10 -1.21402 0.00000 0.00000 0.00060 0.00060 -1.21342 D11 0.96093 0.00000 0.00000 0.00060 0.00060 0.96153 D12 2.96058 0.00000 0.00000 0.00063 0.00063 2.96120 D13 -3.00588 0.00000 0.00000 0.00054 0.00054 -3.00534 D14 -0.83092 0.00000 0.00000 0.00054 0.00054 -0.83039 D15 1.16872 0.00000 0.00000 0.00056 0.00056 1.16928 D16 0.54984 0.00000 0.00000 0.00064 0.00064 0.55048 D17 2.72479 0.00000 0.00000 0.00064 0.00064 2.72543 D18 -1.55875 0.00000 0.00000 0.00067 0.00067 -1.55808 D19 -1.73973 0.00000 0.00000 0.00004 0.00004 -1.73969 D20 1.15224 0.00000 0.00000 0.00010 0.00010 1.15235 D21 0.09520 0.00000 0.00000 0.00000 0.00000 0.09520 D22 2.98717 0.00000 0.00000 0.00007 0.00007 2.98724 D23 2.81027 0.00000 0.00000 -0.00009 -0.00009 2.81018 D24 -0.58094 0.00000 0.00000 -0.00002 -0.00002 -0.58096 D25 3.11020 0.00000 0.00000 0.00046 0.00046 3.11066 D26 -0.92626 0.00000 0.00000 0.00054 0.00054 -0.92572 D27 1.11212 0.00000 0.00000 0.00058 0.00058 1.11270 D28 -1.12747 0.00000 0.00000 0.00041 0.00041 -1.12706 D29 1.11926 0.00000 0.00000 0.00049 0.00049 1.11975 D30 -3.12554 0.00000 0.00000 0.00053 0.00053 -3.12501 D31 0.99603 0.00000 0.00000 0.00049 0.00049 0.99651 D32 -3.04043 0.00000 0.00000 0.00057 0.00057 -3.03986 D33 -1.00205 0.00000 0.00000 0.00060 0.00060 -1.00144 D34 -2.96180 0.00000 0.00000 0.00060 0.00060 -2.96120 D35 -0.96210 0.00000 0.00000 0.00058 0.00058 -0.96152 D36 1.21287 0.00000 0.00000 0.00056 0.00056 1.21343 D37 -1.16992 0.00000 0.00000 0.00065 0.00065 -1.16928 D38 0.82977 0.00000 0.00000 0.00062 0.00062 0.83039 D39 3.00474 0.00000 0.00000 0.00060 0.00060 3.00534 D40 1.55737 0.00000 0.00000 0.00072 0.00072 1.55809 D41 -2.72612 0.00000 0.00000 0.00070 0.00070 -2.72542 D42 -0.55115 0.00000 0.00000 0.00068 0.00068 -0.55047 D43 -1.15239 0.00000 0.00000 0.00005 0.00005 -1.15234 D44 1.73972 0.00000 0.00000 -0.00002 -0.00002 1.73970 D45 -2.98726 0.00000 0.00000 0.00002 0.00002 -2.98724 D46 -0.09515 0.00000 0.00000 -0.00005 -0.00005 -0.09520 D47 0.58102 0.00000 0.00000 -0.00006 -0.00006 0.58096 D48 -2.81006 0.00000 0.00000 -0.00013 -0.00013 -2.81018 D49 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D50 1.77318 0.00000 0.00000 -0.00033 -0.00033 1.77285 D51 -1.91770 0.00001 0.00000 -0.00024 -0.00024 -1.91794 D52 -1.77226 0.00000 0.00000 -0.00059 -0.00059 -1.77285 D53 0.00041 0.00000 0.00000 -0.00040 -0.00040 0.00000 D54 2.59270 0.00000 0.00000 -0.00031 -0.00031 2.59239 D55 1.91852 -0.00001 0.00000 -0.00059 -0.00059 1.91794 D56 -2.59200 0.00000 0.00000 -0.00040 -0.00040 -2.59240 D57 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D58 2.16020 0.00000 0.00000 0.00046 0.00046 2.16066 D59 0.18670 0.00001 0.00000 0.00047 0.00047 0.18717 D60 -2.47219 0.00000 0.00000 0.00045 0.00045 -2.47174 D61 -2.16083 0.00000 0.00000 0.00017 0.00017 -2.16065 D62 -0.18722 0.00000 0.00000 0.00005 0.00005 -0.18717 D63 2.47165 0.00000 0.00000 0.00009 0.00009 2.47174 D64 0.00090 0.00000 0.00000 -0.00090 -0.00090 -0.00001 D65 -2.16640 0.00000 0.00000 -0.00093 -0.00093 -2.16732 D66 2.09826 0.00000 0.00000 -0.00095 -0.00095 2.09731 D67 -2.09636 0.00000 0.00000 -0.00097 -0.00097 -2.09733 D68 2.01953 0.00000 0.00000 -0.00099 -0.00099 2.01854 D69 0.00101 0.00000 0.00000 -0.00102 -0.00102 -0.00001 D70 2.16826 0.00000 0.00000 -0.00095 -0.00095 2.16731 D71 0.00097 0.00000 0.00000 -0.00097 -0.00097 -0.00001 D72 -2.01756 0.00000 0.00000 -0.00100 -0.00100 -2.01856 D73 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D74 -2.89279 0.00000 0.00000 -0.00020 -0.00019 -2.89298 D75 2.89318 0.00000 0.00000 -0.00020 -0.00020 2.89298 D76 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D77 -0.30100 0.00000 0.00000 -0.00044 -0.00044 -0.30144 D78 1.78369 0.00000 0.00000 -0.00045 -0.00045 1.78324 D79 -2.37566 0.00000 0.00000 -0.00038 -0.00038 -2.37604 D80 0.30121 0.00000 0.00000 0.00023 0.00023 0.30144 D81 -1.78350 0.00001 0.00000 0.00026 0.00026 -1.78325 D82 2.37574 0.00000 0.00000 0.00029 0.00029 2.37604 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.661749D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.301 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0889 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5146 -DE/DX = 0.0 ! ! R4 R(1,13) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3012 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0889 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5146 -DE/DX = 0.0 ! ! R8 R(2,15) 1.3828 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3834 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0814 -DE/DX = 0.0 ! ! R11 R(3,19) 1.3928 -DE/DX = 0.0 ! ! R12 R(4,18) 1.0814 -DE/DX = 0.0 ! ! R13 R(4,20) 1.3928 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0987 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0983 -DE/DX = 0.0 ! ! R16 R(7,10) 1.5577 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0983 -DE/DX = 0.0 ! ! R18 R(10,12) 1.0987 -DE/DX = 0.0 ! ! R19 R(13,14) 1.0871 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4114 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0871 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4206 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4204 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1045 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0936 -DE/DX = 0.0 ! ! A1 A(4,1,5) 99.4812 -DE/DX = 0.0 ! ! A2 A(4,1,10) 94.1834 -DE/DX = 0.0 ! ! A3 A(4,1,13) 97.3174 -DE/DX = 0.0 ! ! A4 A(5,1,10) 115.9453 -DE/DX = 0.0 ! ! A5 A(5,1,13) 119.0017 -DE/DX = 0.0 ! ! A6 A(10,1,13) 120.6732 -DE/DX = 0.0 ! ! A7 A(3,2,6) 99.476 -DE/DX = 0.0 ! ! A8 A(3,2,7) 94.1942 -DE/DX = 0.0 ! ! A9 A(3,2,15) 97.3213 -DE/DX = 0.0 ! ! A10 A(6,2,7) 115.9513 -DE/DX = 0.0 ! ! A11 A(6,2,15) 119.0017 -DE/DX = 0.0 ! ! A12 A(7,2,15) 120.6632 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.0481 -DE/DX = 0.0 ! ! A14 A(2,3,17) 88.5819 -DE/DX = 0.0 ! ! A15 A(2,3,19) 102.2652 -DE/DX = 0.0 ! ! A16 A(4,3,17) 127.2436 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.9573 -DE/DX = 0.0 ! ! A18 A(17,3,19) 116.4596 -DE/DX = 0.0 ! ! A19 A(1,4,3) 107.0519 -DE/DX = 0.0 ! ! A20 A(1,4,18) 88.5717 -DE/DX = 0.0 ! ! A21 A(1,4,20) 102.2785 -DE/DX = 0.0 ! ! A22 A(3,4,18) 127.2523 -DE/DX = 0.0 ! ! A23 A(3,4,20) 108.9468 -DE/DX = 0.0 ! ! A24 A(18,4,20) 116.4591 -DE/DX = 0.0 ! ! A25 A(2,7,8) 108.0554 -DE/DX = 0.0 ! ! A26 A(2,7,9) 110.1673 -DE/DX = 0.0 ! ! A27 A(2,7,10) 112.8253 -DE/DX = 0.0 ! ! A28 A(8,7,9) 105.3251 -DE/DX = 0.0 ! ! A29 A(8,7,10) 109.1836 -DE/DX = 0.0 ! ! A30 A(9,7,10) 110.9622 -DE/DX = 0.0 ! ! A31 A(1,10,7) 112.8257 -DE/DX = 0.0 ! ! A32 A(1,10,11) 110.1631 -DE/DX = 0.0 ! ! A33 A(1,10,12) 108.0602 -DE/DX = 0.0 ! ! A34 A(7,10,11) 110.9638 -DE/DX = 0.0 ! ! A35 A(7,10,12) 109.1839 -DE/DX = 0.0 ! ! A36 A(11,10,12) 105.3222 -DE/DX = 0.0 ! ! A37 A(1,13,14) 120.1304 -DE/DX = 0.0 ! ! A38 A(1,13,15) 118.541 -DE/DX = 0.0 ! ! A39 A(14,13,15) 119.7619 -DE/DX = 0.0 ! ! A40 A(2,15,13) 118.5414 -DE/DX = 0.0 ! ! A41 A(2,15,16) 120.1318 -DE/DX = 0.0 ! ! A42 A(13,15,16) 119.7619 -DE/DX = 0.0 ! ! A43 A(3,19,21) 105.8339 -DE/DX = 0.0 ! ! A44 A(4,20,21) 105.8444 -DE/DX = 0.0 ! ! A45 A(19,21,20) 107.2942 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.891 -DE/DX = 0.0 ! ! A47 A(19,21,23) 109.5551 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.8892 -DE/DX = 0.0 ! ! A49 A(20,21,23) 109.5662 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.5832 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -178.2545 -DE/DX = 0.0 ! ! D2 D(5,1,4,18) 53.0113 -DE/DX = 0.0 ! ! D3 D(5,1,4,20) -63.7775 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 64.5536 -DE/DX = 0.0 ! ! D5 D(10,1,4,18) -64.1806 -DE/DX = 0.0 ! ! D6 D(10,1,4,20) 179.0306 -DE/DX = 0.0 ! ! D7 D(13,1,4,3) -57.1211 -DE/DX = 0.0 ! ! D8 D(13,1,4,18) 174.1447 -DE/DX = 0.0 ! ! D9 D(13,1,4,20) 57.3558 -DE/DX = 0.0 ! ! D10 D(4,1,10,7) -69.5582 -DE/DX = 0.0 ! ! D11 D(4,1,10,11) 55.0574 -DE/DX = 0.0 ! ! D12 D(4,1,10,12) 169.6285 -DE/DX = 0.0 ! ! D13 D(5,1,10,7) -172.2241 -DE/DX = 0.0 ! ! D14 D(5,1,10,11) -47.6084 -DE/DX = 0.0 ! ! D15 D(5,1,10,12) 66.9627 -DE/DX = 0.0 ! ! D16 D(13,1,10,7) 31.5034 -DE/DX = 0.0 ! ! D17 D(13,1,10,11) 156.119 -DE/DX = 0.0 ! ! D18 D(13,1,10,12) -89.3099 -DE/DX = 0.0 ! ! D19 D(4,1,13,14) -99.6792 -DE/DX = 0.0 ! ! D20 D(4,1,13,15) 66.0187 -DE/DX = 0.0 ! ! D21 D(5,1,13,14) 5.4545 -DE/DX = 0.0 ! ! D22 D(5,1,13,15) 171.1524 -DE/DX = 0.0 ! ! D23 D(10,1,13,14) 161.0166 -DE/DX = 0.0 ! ! D24 D(10,1,13,15) -33.2855 -DE/DX = 0.0 ! ! D25 D(6,2,3,4) 178.2013 -DE/DX = 0.0 ! ! D26 D(6,2,3,17) -53.0707 -DE/DX = 0.0 ! ! D27 D(6,2,3,19) 63.72 -DE/DX = 0.0 ! ! D28 D(7,2,3,4) -64.599 -DE/DX = 0.0 ! ! D29 D(7,2,3,17) 64.1289 -DE/DX = 0.0 ! ! D30 D(7,2,3,19) -179.0804 -DE/DX = 0.0 ! ! D31 D(15,2,3,4) 57.0682 -DE/DX = 0.0 ! ! D32 D(15,2,3,17) -174.2038 -DE/DX = 0.0 ! ! D33 D(15,2,3,19) -57.4132 -DE/DX = 0.0 ! ! D34 D(3,2,7,8) -169.6984 -DE/DX = 0.0 ! ! D35 D(3,2,7,9) -55.1243 -DE/DX = 0.0 ! ! D36 D(3,2,7,10) 69.4922 -DE/DX = 0.0 ! ! D37 D(6,2,7,8) -67.0317 -DE/DX = 0.0 ! ! D38 D(6,2,7,9) 47.5424 -DE/DX = 0.0 ! ! D39 D(6,2,7,10) 172.1589 -DE/DX = 0.0 ! ! D40 D(15,2,7,8) 89.2307 -DE/DX = 0.0 ! ! D41 D(15,2,7,9) -156.1951 -DE/DX = 0.0 ! ! D42 D(15,2,7,10) -31.5787 -DE/DX = 0.0 ! ! D43 D(3,2,15,13) -66.0273 -DE/DX = 0.0 ! ! D44 D(3,2,15,16) 99.6784 -DE/DX = 0.0 ! ! D45 D(6,2,15,13) -171.1572 -DE/DX = 0.0 ! ! D46 D(6,2,15,16) -5.4516 -DE/DX = 0.0 ! ! D47 D(7,2,15,13) 33.2899 -DE/DX = 0.0 ! ! D48 D(7,2,15,16) -161.0045 -DE/DX = 0.0 ! ! D49 D(2,3,4,1) 0.0297 -DE/DX = 0.0 ! ! D50 D(2,3,4,18) 101.5959 -DE/DX = 0.0 ! ! D51 D(2,3,4,20) -109.8764 -DE/DX = 0.0 ! ! D52 D(17,3,4,1) -101.543 -DE/DX = 0.0 ! ! D53 D(17,3,4,18) 0.0232 -DE/DX = 0.0 ! ! D54 D(17,3,4,20) 148.5509 -DE/DX = 0.0 ! ! D55 D(19,3,4,1) 109.9234 -DE/DX = 0.0 ! ! D56 D(19,3,4,18) -148.5104 -DE/DX = 0.0 ! ! D57 D(19,3,4,20) 0.0173 -DE/DX = 0.0 ! ! D58 D(2,3,19,21) 123.7702 -DE/DX = 0.0 ! ! D59 D(4,3,19,21) 10.6972 -DE/DX = 0.0 ! ! D60 D(17,3,19,21) -141.6463 -DE/DX = 0.0 ! ! D61 D(1,4,20,21) -123.8062 -DE/DX = 0.0 ! ! D62 D(3,4,20,21) -10.7267 -DE/DX = 0.0 ! ! D63 D(18,4,20,21) 141.6154 -DE/DX = 0.0 ! ! D64 D(2,7,10,1) 0.0513 -DE/DX = 0.0 ! ! D65 D(2,7,10,11) -124.1255 -DE/DX = 0.0 ! ! D66 D(2,7,10,12) 120.2216 -DE/DX = 0.0 ! ! D67 D(8,7,10,1) -120.1124 -DE/DX = 0.0 ! ! D68 D(8,7,10,11) 115.7108 -DE/DX = 0.0 ! ! D69 D(8,7,10,12) 0.0579 -DE/DX = 0.0 ! ! D70 D(9,7,10,1) 124.2322 -DE/DX = 0.0 ! ! D71 D(9,7,10,11) 0.0554 -DE/DX = 0.0 ! ! D72 D(9,7,10,12) -115.5975 -DE/DX = 0.0 ! ! D73 D(1,13,15,2) 0.0152 -DE/DX = 0.0 ! ! D74 D(1,13,15,16) -165.7447 -DE/DX = 0.0 ! ! D75 D(14,13,15,2) 165.7671 -DE/DX = 0.0 ! ! D76 D(14,13,15,16) 0.0073 -DE/DX = 0.0 ! ! D77 D(3,19,21,20) -17.2459 -DE/DX = 0.0 ! ! D78 D(3,19,21,22) 102.1979 -DE/DX = 0.0 ! ! D79 D(3,19,21,23) -136.1154 -DE/DX = 0.0 ! ! D80 D(4,20,21,19) 17.2578 -DE/DX = 0.0 ! ! D81 D(4,20,21,22) -102.1872 -DE/DX = 0.0 ! ! 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-- RICHARD AMOUR Job cpu time: 0 days 0 hours 38 minutes 25.2 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Wed Feb 22 22:55:35 2017.