Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90385/Gau-17237.inp" -scrdir="/home/scan-user-1/run/90385/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17238. 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 15-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6696358.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- opt_da_ts_2_631g ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.35669 -1.35672 0.89652 C 0.92181 -1.24714 0.72546 C -0.1374 1.00707 0.05822 C -0.99435 -0.05544 0.3912 H -0.87292 -2.20083 1.3038 H -2.05653 0.04465 0.30968 C 1.22425 -0.92644 -1.42993 H 0.47838 -1.31139 -2.09355 C 1.16097 0.46275 -1.49997 H 0.74761 0.91497 -2.3772 H -0.72909 1.84419 -0.24846 H 1.47877 -2.09984 1.0535 C 0.59837 1.25026 1.3201 H 1.18868 2.1422 1.34959 H -0.14542 1.30131 2.0876 C 1.50611 0.01666 1.48429 H 2.45663 0.18658 1.02326 H 1.63289 -0.14315 2.53466 C 2.80755 0.70693 -1.65021 C 2.6314 -1.48931 -1.81001 O 3.59821 -0.45334 -2.00821 O 2.89831 -2.71907 -1.80489 O 3.2977 1.8364 -1.39018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2945 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5347 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5857 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4051 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4808 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3924 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.5625 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.6714 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5404 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.449 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4308 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 107.1616 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 126.4098 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.4254 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.115 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 113.9603 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 111.6013 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.1802 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 107.578 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 107.2552 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 110.9109 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 108.8011 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 103.0193 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.3907 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 111.5711 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 112.9866 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.7631 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 121.1219 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.1082 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 117.3457 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 100.8637 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 108.0362 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.2206 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 110.3225 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 112.8368 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 104.4409 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 105.0658 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 129.6381 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 118.7155 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 96.0561 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 104.1903 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 115.7531 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 105.8834 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 104.6029 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 108.9026 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.8486 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 111.802 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 111.7234 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 104.3421 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 113.2282 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.5114 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 107.1017 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 109.9638 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 116.283 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 119.7546 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 123.8638 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 112.42 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 122.8241 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 124.3894 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 100.1858 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.131 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.4468 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7732 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 120.2492 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -1.1729 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.8465 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -8.9801 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 171.9547 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.6398 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -7.4254 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -26.3869 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 89.6293 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) -151.809 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 97.4305 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -146.5533 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -27.9916 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) -145.9579 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -29.9416 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 88.62 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -42.5419 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -161.9602 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 78.4868 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 73.4722 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -45.9461 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -165.4991 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -168.017 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 72.5647 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -46.9883 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 61.1686 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -119.7661 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) -178.465 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 0.6003 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -58.3239 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 120.7414 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -23.8021 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 101.868 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -134.583 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -143.8177 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -18.1477 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 105.4014 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 90.4267 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -143.9033 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -20.3543 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) -169.3608 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -48.6149 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 69.6252 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 71.6047 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) -167.6494 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -49.4093 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -52.1411 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 68.6048 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -173.1551 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -30.2967 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -146.8562 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 103.315 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 93.0137 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -23.5458 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -133.3746 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -145.3146 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 98.126 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -11.7029 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -104.2296 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,22) 69.0948 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 126.2941 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) -60.3815 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 6.3921 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) 179.7165 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) 130.2109 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,23) -46.3181 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) 15.7835 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) -160.7455 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -105.8977 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) 77.5733 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -24.9496 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 90.7562 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -149.4748 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -149.7979 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -34.092 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 85.677 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 89.1812 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -155.113 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -35.344 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) -12.3015 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 164.0693 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) 4.1716 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -169.0299 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 -0.356687 -1.356722 0.896517 2 6 0 0.921813 -1.247143 0.725459 3 6 0 -0.137403 1.007075 0.058220 4 6 0 -0.994348 -0.055442 0.391198 5 1 0 -0.872919 -2.200833 1.303802 6 1 0 -2.056533 0.044647 0.309681 7 6 0 1.224253 -0.926441 -1.429925 8 1 0 0.478382 -1.311386 -2.093548 9 6 0 1.160965 0.462750 -1.499969 10 1 0 0.747614 0.914968 -2.377203 11 1 0 -0.729086 1.844188 -0.248459 12 1 0 1.478769 -2.099839 1.053499 13 6 0 0.598374 1.250258 1.320103 14 1 0 1.188681 2.142205 1.349590 15 1 0 -0.145424 1.301310 2.087605 16 6 0 1.506111 0.016662 1.484289 17 1 0 2.456627 0.186582 1.023262 18 1 0 1.632892 -0.143147 2.534664 19 6 0 2.807546 0.706928 -1.650206 20 6 0 2.631403 -1.489312 -1.810013 21 8 0 3.598209 -0.453339 -2.008211 22 8 0 2.898306 -2.719071 -1.804891 23 8 0 3.297700 1.836399 -1.390181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.294539 0.000000 3 C 2.517611 2.578497 0.000000 4 C 1.534695 2.281130 1.405052 0.000000 5 H 1.070000 2.113071 3.518968 2.334587 0.000000 6 H 2.279844 3.272940 2.161611 1.070000 2.726060 7 C 2.845495 2.200000 2.794131 2.999553 3.673618 8 H 3.104816 2.854392 3.222508 3.149650 3.762860 9 C 3.369999 2.816640 2.100000 2.913831 4.369496 10 H 4.134888 3.785708 2.592879 3.411769 5.087646 11 H 3.419865 3.637350 1.070000 2.021910 4.335020 12 H 1.986395 1.070000 3.640811 3.276356 2.367126 13 C 2.808543 2.587514 1.480829 2.259309 3.751667 14 H 3.851744 3.456651 2.171325 3.242496 4.807730 15 H 2.920352 3.080430 2.050620 2.332218 3.661776 16 C 2.387819 1.585695 2.390759 2.729898 3.257245 17 H 3.211323 2.121299 2.886782 3.516719 4.106621 18 H 2.848634 2.235545 3.254186 3.391832 3.468167 19 C 4.555965 3.608070 3.417825 4.382115 5.543199 20 C 4.033803 3.067566 4.169955 4.477431 4.741559 21 O 4.989464 3.907195 4.511955 5.196833 5.832166 22 O 4.443937 3.532105 5.154694 5.202930 4.914741 23 O 5.364658 4.430464 3.819107 5.017375 6.399286 6 7 8 9 10 6 H 0.000000 7 C 3.838333 0.000000 8 H 3.747016 1.070000 0.000000 9 C 3.715096 1.392396 1.991436 0.000000 10 H 3.979955 2.124926 2.260443 1.070000 0.000000 11 H 2.304774 3.589956 3.849673 2.654608 2.752388 12 H 4.201243 2.758448 3.395046 3.631537 4.625296 13 C 3.085932 3.562639 4.269593 2.981523 3.715475 14 H 4.001571 4.140478 4.928185 3.307766 3.948370 15 H 2.896990 4.383139 4.969643 3.909030 4.569604 16 C 3.751389 3.075960 3.952322 3.037089 4.036507 17 H 4.571429 2.962380 3.983951 2.849860 3.874846 18 H 4.312501 4.061835 4.911009 4.107077 5.101937 19 C 5.285739 2.285440 3.113703 1.671353 2.194340 20 C 5.368695 1.562486 2.178887 2.463506 3.106595 21 O 6.131617 2.488757 3.236796 2.652864 3.183444 22 O 6.054749 2.481244 2.814414 3.638038 4.261368 23 O 5.896416 3.454570 4.283904 2.542558 2.885513 11 12 13 14 15 11 H 0.000000 12 H 4.703729 0.000000 13 C 2.138992 3.474093 0.000000 14 H 2.514042 4.262247 1.070000 0.000000 15 H 2.468314 3.908348 1.070000 1.741151 0.000000 16 C 3.367250 2.160070 1.540359 2.153332 2.177585 17 H 3.809686 2.486934 2.161627 2.353431 3.024254 18 H 4.156226 2.458911 2.118246 2.612385 2.334250 19 C 3.970645 4.117476 3.741441 3.698583 4.800474 20 C 4.984332 3.146587 4.629911 5.025181 5.539834 21 O 5.205847 4.071494 4.793634 4.880317 5.819732 22 O 6.033555 3.250989 5.550752 6.041984 6.370186 23 O 4.185523 4.977354 3.869827 3.470997 4.923049 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 H 1.070000 1.752597 0.000000 19 C 3.463417 2.746149 4.428947 0.000000 20 C 3.792975 3.296454 4.656758 2.209080 0.000000 21 O 4.098210 3.301899 4.959476 1.448977 1.430817 22 O 4.499016 4.078768 5.202729 3.430690 1.258400 23 O 3.844972 3.042040 4.700489 1.258400 3.417684 21 22 23 21 O 0.000000 22 O 2.380073 0.000000 23 O 2.390642 4.591711 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.044312 -1.550941 0.004157 2 6 0 -1.013103 -1.164394 0.684614 3 6 0 -1.760845 0.826940 -0.772821 4 6 0 -2.416605 -0.403734 -0.944844 5 1 0 -2.537802 -2.497205 0.081308 6 1 0 -3.161477 -0.532123 -1.702196 7 6 0 0.561386 -0.726820 -0.788312 8 1 0 0.517107 -1.244649 -1.723616 9 6 0 0.310342 0.617676 -1.049219 10 1 0 0.499159 0.994489 -2.032713 11 1 0 -2.145667 1.525416 -1.486224 12 1 0 -0.664956 -1.886138 1.393684 13 6 0 -2.089839 1.187699 0.625202 14 1 0 -1.836320 2.184532 0.920076 15 1 0 -3.147488 1.056456 0.720359 16 6 0 -1.308191 0.174041 1.482075 17 1 0 -0.339048 0.556986 1.725003 18 1 0 -1.873473 0.016302 2.376768 19 6 0 1.574020 1.214177 -0.132308 20 6 0 1.945046 -0.963312 -0.102076 21 8 0 2.598103 0.261347 0.245720 22 8 0 2.359382 -2.106601 0.221632 23 8 0 1.560337 2.414997 0.243741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585456 0.7226549 0.5641936 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.0432717050 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= 215 RedAO= T EigKep= 1.30D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.517008320 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641683. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.93D-01 1.40D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.27D-02 3.62D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.77D-04 1.56D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 1.23D-06 1.22D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.96D-09 6.35D-06. 59 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 5.11D-12 2.01D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 4.58D-15 7.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 398 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) (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) (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 -- -19.23557 -19.15877 -19.15610 -10.34454 -10.34130 Alpha occ. eigenvalues -- -10.23754 -10.22637 -10.22490 -10.22134 -10.22075 Alpha occ. eigenvalues -- -10.21483 -10.20518 -10.19732 -1.10994 -1.03095 Alpha occ. eigenvalues -- -1.00483 -0.88498 -0.81636 -0.78923 -0.74997 Alpha occ. eigenvalues -- -0.65466 -0.63120 -0.61084 -0.60050 -0.57371 Alpha occ. eigenvalues -- -0.54089 -0.51607 -0.50196 -0.47771 -0.46329 Alpha occ. eigenvalues -- -0.45709 -0.45479 -0.43278 -0.42097 -0.41540 Alpha occ. eigenvalues -- -0.40325 -0.39292 -0.38357 -0.37718 -0.36488 Alpha occ. eigenvalues -- -0.35751 -0.32388 -0.31880 -0.29234 -0.26989 Alpha occ. eigenvalues -- -0.26424 -0.23909 Alpha virt. eigenvalues -- -0.08308 -0.05049 -0.01560 0.00539 0.05706 Alpha virt. eigenvalues -- 0.07848 0.09007 0.10592 0.11936 0.12929 Alpha virt. eigenvalues -- 0.13705 0.15149 0.16481 0.16582 0.17754 Alpha virt. eigenvalues -- 0.18498 0.19710 0.20046 0.21395 0.22958 Alpha virt. eigenvalues -- 0.25143 0.26212 0.29426 0.31406 0.32291 Alpha virt. eigenvalues -- 0.34902 0.36672 0.38459 0.45850 0.47596 Alpha virt. eigenvalues -- 0.50227 0.50619 0.52808 0.53885 0.54726 Alpha virt. eigenvalues -- 0.57321 0.57741 0.59365 0.59931 0.61467 Alpha virt. eigenvalues -- 0.61826 0.62947 0.65422 0.66069 0.66540 Alpha virt. eigenvalues -- 0.68111 0.68548 0.72085 0.73980 0.75915 Alpha virt. eigenvalues -- 0.77586 0.79007 0.80279 0.81178 0.82277 Alpha virt. eigenvalues -- 0.83616 0.85614 0.86379 0.86640 0.87691 Alpha virt. eigenvalues -- 0.88899 0.89993 0.90658 0.91466 0.93029 Alpha virt. eigenvalues -- 0.93659 0.94852 0.95424 0.97351 0.99493 Alpha virt. eigenvalues -- 0.99825 1.04879 1.05689 1.07064 1.07840 Alpha virt. eigenvalues -- 1.08702 1.11669 1.13038 1.14706 1.19120 Alpha virt. eigenvalues -- 1.20259 1.24611 1.33656 1.34243 1.36309 Alpha virt. eigenvalues -- 1.39028 1.43483 1.44500 1.46741 1.47977 Alpha virt. eigenvalues -- 1.50188 1.53076 1.56036 1.60979 1.61605 Alpha virt. eigenvalues -- 1.64611 1.69718 1.70236 1.70629 1.73350 Alpha virt. eigenvalues -- 1.74671 1.75772 1.77920 1.80037 1.81781 Alpha virt. eigenvalues -- 1.82709 1.83639 1.85021 1.87401 1.89510 Alpha virt. eigenvalues -- 1.90192 1.91852 1.94739 1.98270 2.00209 Alpha virt. eigenvalues -- 2.02280 2.02730 2.05448 2.07283 2.11071 Alpha virt. eigenvalues -- 2.12517 2.13976 2.19110 2.22030 2.25421 Alpha virt. eigenvalues -- 2.25990 2.28184 2.32013 2.34118 2.34526 Alpha virt. eigenvalues -- 2.36280 2.39374 2.40794 2.43670 2.46776 Alpha virt. eigenvalues -- 2.47532 2.51934 2.53893 2.56023 2.56857 Alpha virt. eigenvalues -- 2.58275 2.59427 2.60963 2.63456 2.67245 Alpha virt. eigenvalues -- 2.69227 2.71880 2.75375 2.77420 2.88198 Alpha virt. eigenvalues -- 2.89288 2.92208 2.92618 3.04207 3.09268 Alpha virt. eigenvalues -- 3.90949 4.02914 4.13285 4.14618 4.20410 Alpha virt. eigenvalues -- 4.25325 4.34783 4.41239 4.43089 4.49168 Alpha virt. eigenvalues -- 4.52594 4.70419 4.77552 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.897646 0.500750 -0.049489 0.514903 0.372844 -0.037737 2 C 0.500750 4.967660 -0.016110 -0.041529 -0.056907 0.004875 3 C -0.049489 -0.016110 5.012283 0.455730 0.004157 -0.047840 4 C 0.514903 -0.041529 0.455730 5.092623 -0.040844 0.364056 5 H 0.372844 -0.056907 0.004157 -0.040844 0.567174 -0.002578 6 H -0.037737 0.004875 -0.047840 0.364056 -0.002578 0.566872 7 C -0.012425 0.187720 -0.029552 -0.033825 0.001785 -0.000074 8 H -0.001421 -0.005325 0.002150 0.000873 0.000110 0.000046 9 C -0.011165 -0.029664 0.187034 -0.010322 -0.000187 0.001414 10 H 0.000334 0.002200 -0.017758 -0.002030 0.000009 -0.000041 11 H 0.006642 0.000139 0.372272 -0.047877 -0.000058 -0.008491 12 H -0.051742 0.371173 0.000178 0.009551 -0.010042 -0.000241 13 C -0.028039 -0.044332 0.377085 -0.057987 -0.000516 0.004834 14 H 0.001483 0.002943 -0.027675 0.007871 0.000019 -0.000308 15 H 0.001631 -0.001745 -0.053651 -0.014853 -0.000325 0.001363 16 C -0.042194 0.367931 -0.040716 -0.054896 0.007160 0.001084 17 H 0.005768 -0.042118 -0.005677 0.002155 -0.000286 -0.000008 18 H -0.006290 -0.020710 0.005201 0.000706 0.000076 0.000025 19 C 0.000191 -0.000455 -0.000410 0.000365 0.000001 -0.000009 20 C 0.000216 -0.006350 0.001659 0.000587 -0.000013 0.000003 21 O -0.000013 -0.000038 0.000015 -0.000012 0.000000 0.000000 22 O 0.000072 -0.001614 -0.000015 0.000008 -0.000003 0.000000 23 O -0.000003 0.000085 -0.000883 0.000017 0.000000 0.000000 7 8 9 10 11 12 1 C -0.012425 -0.001421 -0.011165 0.000334 0.006642 -0.051742 2 C 0.187720 -0.005325 -0.029664 0.002200 0.000139 0.371173 3 C -0.029552 0.002150 0.187034 -0.017758 0.372272 0.000178 4 C -0.033825 0.000873 -0.010322 -0.002030 -0.047877 0.009551 5 H 0.001785 0.000110 -0.000187 0.000009 -0.000058 -0.010042 6 H -0.000074 0.000046 0.001414 -0.000041 -0.008491 -0.000241 7 C 5.397844 0.356725 0.278452 -0.034085 0.001341 -0.015212 8 H 0.356725 0.559318 -0.049814 -0.009237 -0.000095 0.000089 9 C 0.278452 -0.049814 5.337756 0.369395 -0.013776 0.001348 10 H -0.034085 -0.009237 0.369395 0.535967 0.000374 -0.000049 11 H 0.001341 -0.000095 -0.013776 0.000374 0.593316 -0.000012 12 H -0.015212 0.000089 0.001348 -0.000049 -0.000012 0.585998 13 C -0.006524 0.000005 -0.012092 0.000136 -0.048419 0.005416 14 H 0.000536 -0.000003 -0.001412 0.000151 -0.002786 -0.000090 15 H -0.000060 0.000009 0.002676 -0.000047 -0.000722 -0.000033 16 C -0.014807 0.000509 -0.012655 0.000102 0.006899 -0.047315 17 H -0.005044 0.000064 0.007053 -0.000025 -0.000163 0.000511 18 H 0.001151 -0.000006 0.000381 0.000000 -0.000235 -0.002779 19 C -0.063804 0.008319 0.311179 -0.036934 0.000055 -0.000009 20 C 0.336043 -0.032760 -0.045293 0.002692 -0.000034 0.000622 21 O -0.072739 0.001652 -0.058176 0.001689 -0.000001 -0.000009 22 O -0.067423 0.000114 0.005070 -0.000070 0.000000 0.001624 23 O 0.004858 -0.000175 -0.066955 0.000796 0.000037 0.000000 13 14 15 16 17 18 1 C -0.028039 0.001483 0.001631 -0.042194 0.005768 -0.006290 2 C -0.044332 0.002943 -0.001745 0.367931 -0.042118 -0.020710 3 C 0.377085 -0.027675 -0.053651 -0.040716 -0.005677 0.005201 4 C -0.057987 0.007871 -0.014853 -0.054896 0.002155 0.000706 5 H -0.000516 0.000019 -0.000325 0.007160 -0.000286 0.000076 6 H 0.004834 -0.000308 0.001363 0.001084 -0.000008 0.000025 7 C -0.006524 0.000536 -0.000060 -0.014807 -0.005044 0.001151 8 H 0.000005 -0.000003 0.000009 0.000509 0.000064 -0.000006 9 C -0.012092 -0.001412 0.002676 -0.012655 0.007053 0.000381 10 H 0.000136 0.000151 -0.000047 0.000102 -0.000025 0.000000 11 H -0.048419 -0.002786 -0.000722 0.006899 -0.000163 -0.000235 12 H 0.005416 -0.000090 -0.000033 -0.047315 0.000511 -0.002779 13 C 5.036833 0.362829 0.392188 0.354234 -0.028393 -0.039728 14 H 0.362829 0.555592 -0.039308 -0.026852 -0.005375 0.002220 15 H 0.392188 -0.039308 0.590961 -0.034695 0.005009 -0.007767 16 C 0.354234 -0.026852 -0.034695 5.100236 0.358547 0.375658 17 H -0.028393 -0.005375 0.005009 0.358547 0.560672 -0.031221 18 H -0.039728 0.002220 -0.007767 0.375658 -0.031221 0.556507 19 C -0.000652 0.000418 0.000041 -0.001338 0.005273 0.000024 20 C 0.000021 -0.000014 0.000002 0.000105 0.000828 -0.000002 21 O 0.000006 0.000004 0.000000 -0.000018 -0.000074 0.000000 22 O 0.000000 0.000000 0.000000 0.000039 0.000031 -0.000003 23 O 0.000490 0.000768 0.000000 -0.001142 0.001572 0.000004 19 20 21 22 23 1 C 0.000191 0.000216 -0.000013 0.000072 -0.000003 2 C -0.000455 -0.006350 -0.000038 -0.001614 0.000085 3 C -0.000410 0.001659 0.000015 -0.000015 -0.000883 4 C 0.000365 0.000587 -0.000012 0.000008 0.000017 5 H 0.000001 -0.000013 0.000000 -0.000003 0.000000 6 H -0.000009 0.000003 0.000000 0.000000 0.000000 7 C -0.063804 0.336043 -0.072739 -0.067423 0.004858 8 H 0.008319 -0.032760 0.001652 0.000114 -0.000175 9 C 0.311179 -0.045293 -0.058176 0.005070 -0.066955 10 H -0.036934 0.002692 0.001689 -0.000070 0.000796 11 H 0.000055 -0.000034 -0.000001 0.000000 0.000037 12 H -0.000009 0.000622 -0.000009 0.001624 0.000000 13 C -0.000652 0.000021 0.000006 0.000000 0.000490 14 H 0.000418 -0.000014 0.000004 0.000000 0.000768 15 H 0.000041 0.000002 0.000000 0.000000 0.000000 16 C -0.001338 0.000105 -0.000018 0.000039 -0.001142 17 H 0.005273 0.000828 -0.000074 0.000031 0.001572 18 H 0.000024 -0.000002 0.000000 -0.000003 0.000004 19 C 4.584372 -0.043917 0.172397 -0.000910 0.512267 20 C -0.043917 4.466935 0.179431 0.533137 -0.000061 21 O 0.172397 0.179431 8.306949 -0.047073 -0.045225 22 O -0.000910 0.533137 -0.047073 8.036990 -0.000019 23 O 0.512267 -0.000061 -0.045225 -0.000019 8.041421 Mulliken charges: 1 1 C -0.061961 2 C -0.138579 3 C -0.127987 4 C -0.145271 5 H 0.158424 6 H 0.152756 7 C -0.210881 8 H 0.168849 9 C -0.190247 10 H 0.186432 11 H 0.141595 12 H 0.151021 13 C -0.267394 14 H 0.168989 15 H 0.159324 16 C -0.295878 17 H 0.170900 18 H 0.166787 19 C 0.553537 20 C 0.606161 21 O -0.438766 22 O -0.459958 23 O -0.447852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096463 2 C 0.012441 3 C 0.013607 4 C 0.007485 7 C -0.042032 9 C -0.003814 13 C 0.060918 16 C 0.041810 19 C 0.553537 20 C 0.606161 21 O -0.438766 22 O -0.459958 23 O -0.447852 APT charges: 1 1 C -0.359629 2 C -0.820914 3 C -0.808850 4 C -0.583896 5 H 0.701006 6 H 0.705607 7 C -0.593083 8 H 0.493654 9 C -0.595842 10 H 0.558611 11 H 0.588758 12 H 0.485273 13 C -0.865066 14 H 0.455903 15 H 0.574529 16 C -0.713737 17 H 0.217921 18 H 0.625045 19 C -0.242682 20 C -0.298651 21 O -0.060634 22 O 0.341577 23 O 0.195100 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.341377 2 C -0.335641 3 C -0.220092 4 C 0.121712 7 C -0.099430 9 C -0.037231 13 C 0.165366 16 C 0.129229 19 C -0.242682 20 C -0.298651 21 O -0.060634 22 O 0.341577 23 O 0.195100 Electronic spatial extent (au): = 2106.1376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5621 Y= -0.5742 Z= -1.6988 Tot= 5.8440 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.9202 YY= -84.8780 ZZ= -68.6790 XY= 2.5164 XZ= -3.9187 YZ= -1.5743 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7612 YY= -7.7189 ZZ= 8.4801 XY= 2.5164 XZ= -3.9187 YZ= -1.5743 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1688 YYY= -8.9120 ZZZ= -0.5692 XYY= -28.3847 XXY= 6.2694 XXZ= -10.9578 XZZ= 4.0848 YZZ= 1.4320 YYZ= -1.9201 XYZ= 0.8442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1560.4538 YYYY= -846.5205 ZZZZ= -348.8479 XXXY= 29.0516 XXXZ= -0.1831 YYYX= 15.3815 YYYZ= -8.5815 ZZZX= -0.3769 ZZZY= -3.5854 XXYY= -419.6062 XXZZ= -297.2421 YYZZ= -184.9300 XXYZ= 0.0109 YYXZ= -12.6222 ZZXY= -2.5807 N-N= 7.890432717050D+02 E-N=-3.004986790252D+03 KE= 6.066652149737D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 244.809 -7.915 220.981 10.886 -21.166 145.579 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 -0.157622344 0.094397880 -0.033207041 2 6 0.130162322 0.002847746 0.012748391 3 6 -0.005303314 0.013291358 -0.023084500 4 6 0.010442773 -0.104180846 0.024369601 5 1 -0.012043412 -0.008967434 -0.005995784 6 1 -0.012402716 -0.002226454 -0.005986333 7 6 0.024737466 -0.035650934 -0.000836805 8 1 -0.016991667 -0.033671588 0.011619876 9 6 0.063077023 0.017489654 0.014571198 10 1 -0.016152971 0.010369158 -0.003874872 11 1 0.000632391 0.015324353 -0.016351357 12 1 0.016412776 -0.015099502 -0.009952481 13 6 0.038046912 -0.015636435 -0.002980653 14 1 0.009307554 0.015403608 -0.002990437 15 1 -0.004833549 0.004182056 0.016889065 16 6 -0.008847122 0.004719059 -0.032529509 17 1 0.018200239 0.009803428 -0.000246153 18 1 0.004897584 -0.017209464 0.013365250 19 6 0.006886055 0.108536964 0.039205139 20 6 -0.004113272 -0.076951527 0.022448416 21 8 -0.060915291 0.010222405 0.021071246 22 8 -0.007087603 0.087989821 -0.010102212 23 8 -0.016489836 -0.084983309 -0.028150045 ------------------------------------------------------------------- Cartesian Forces: Max 0.157622344 RMS 0.041499825 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.129623787 RMS 0.020604163 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 --- -0.04637 -0.01149 0.00226 0.00417 0.00514 Eigenvalues --- 0.00860 0.01069 0.01408 0.01633 0.01806 Eigenvalues --- 0.02089 0.02503 0.02861 0.03182 0.03259 Eigenvalues --- 0.03296 0.03631 0.03800 0.03858 0.03993 Eigenvalues --- 0.04103 0.04253 0.04452 0.04829 0.05248 Eigenvalues --- 0.05645 0.06116 0.06588 0.06846 0.07728 Eigenvalues --- 0.08228 0.08769 0.09408 0.09497 0.10348 Eigenvalues --- 0.11053 0.12357 0.14493 0.15243 0.17173 Eigenvalues --- 0.18944 0.19896 0.20424 0.20882 0.23618 Eigenvalues --- 0.24346 0.25560 0.32143 0.38438 0.38927 Eigenvalues --- 0.39052 0.39082 0.39127 0.39259 0.39298 Eigenvalues --- 0.39470 0.39608 0.39805 0.41233 0.44011 Eigenvalues --- 0.60070 0.61072 0.70200 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.63743 0.58817 0.14487 0.11568 0.10499 R7 D33 D6 R13 D12 1 -0.10227 0.09554 -0.09431 -0.08858 0.08628 RFO step: Lambda0=3.516798092D-02 Lambda=-1.48377566D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.03432344 RMS(Int)= 0.00194372 Iteration 2 RMS(Cart)= 0.00278891 RMS(Int)= 0.00040798 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00040798 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040798 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44632 0.12962 0.00000 0.04318 0.04339 2.48971 R2 2.90015 -0.07308 0.00000 -0.05052 -0.05075 2.84940 R3 2.02201 0.01060 0.00000 0.00634 0.00634 2.02835 R4 4.15740 -0.04044 0.00000 -0.04058 -0.04085 4.11655 R5 2.02201 0.01753 0.00000 0.00900 0.00900 2.03100 R6 2.99653 -0.00518 0.00000 -0.01531 -0.01570 2.98083 R7 2.65516 0.05451 0.00000 -0.00345 -0.00381 2.65136 R8 3.96842 -0.02974 0.00000 0.22536 0.22535 4.19377 R9 2.02201 0.01633 0.00000 0.00820 0.00820 2.03021 R10 2.79836 0.03136 0.00000 0.01023 0.01091 2.80927 R11 2.02201 0.01256 0.00000 0.00721 0.00721 2.02922 R12 2.02201 0.01675 0.00000 0.00778 0.00778 2.02978 R13 2.63125 0.04494 0.00000 0.00382 0.00407 2.63531 R14 2.95267 -0.04470 0.00000 -0.02629 -0.02628 2.92639 R15 2.02201 0.01380 0.00000 0.00608 0.00608 2.02809 R16 3.15840 -0.04101 0.00000 -0.06727 -0.06732 3.09108 R17 2.02201 0.01789 0.00000 0.00908 0.00908 2.03108 R18 2.02201 0.01567 0.00000 0.00958 0.00958 2.03158 R19 2.91086 0.00514 0.00000 0.00362 0.00394 2.91480 R20 2.02201 0.01783 0.00000 0.01034 0.01034 2.03234 R21 2.02201 0.01627 0.00000 0.00915 0.00915 2.03116 R22 2.73817 -0.02679 0.00000 -0.01081 -0.01080 2.72737 R23 2.37803 -0.08852 0.00000 -0.03726 -0.03726 2.34077 R24 2.70385 -0.01689 0.00000 -0.02365 -0.02366 2.68020 R25 2.37803 -0.08753 0.00000 -0.03436 -0.03436 2.34367 A1 1.87032 0.00076 0.00000 0.02178 0.02180 1.89213 A2 2.20627 0.00667 0.00000 -0.00584 -0.00593 2.20034 A3 2.20654 -0.00744 0.00000 -0.01611 -0.01620 2.19034 A4 1.85206 -0.02150 0.00000 -0.01654 -0.01593 1.83613 A5 1.98898 0.01823 0.00000 0.01155 0.01093 1.99991 A6 1.94781 0.00909 0.00000 0.01529 0.01495 1.96276 A7 1.92301 -0.00379 0.00000 -0.01681 -0.01668 1.90633 A8 1.87759 0.00061 0.00000 -0.00097 -0.00161 1.87598 A9 1.87196 -0.00351 0.00000 0.00621 0.00653 1.87849 A10 1.93576 0.00374 0.00000 -0.02545 -0.02514 1.91062 A11 1.89894 -0.00366 0.00000 0.01886 0.01801 1.91695 A12 1.79803 0.01475 0.00000 0.04020 0.03903 1.83706 A13 1.90923 -0.00401 0.00000 -0.00054 -0.00017 1.90906 A14 1.94728 -0.02139 0.00000 -0.05434 -0.05390 1.89338 A15 1.97199 0.01197 0.00000 0.02378 0.02259 1.99457 A16 2.05535 0.00961 0.00000 0.00372 0.00322 2.05858 A17 2.11398 -0.00649 0.00000 -0.00639 -0.00616 2.10782 A18 2.11374 -0.00314 0.00000 0.00278 0.00302 2.11675 A19 2.04807 -0.00455 0.00000 -0.03876 -0.03945 2.00862 A20 1.76040 -0.00050 0.00000 0.03373 0.03377 1.79417 A21 1.88559 -0.00558 0.00000 -0.01352 -0.01333 1.87226 A22 1.87135 0.00922 0.00000 0.02174 0.02249 1.89384 A23 1.92549 0.00703 0.00000 0.01136 0.01088 1.93637 A24 1.96937 -0.00676 0.00000 -0.01397 -0.01409 1.95528 A25 1.82284 -0.00642 0.00000 -0.05640 -0.05634 1.76650 A26 1.83374 -0.00608 0.00000 -0.03009 -0.02997 1.80378 A27 2.26261 -0.00463 0.00000 0.02783 0.02799 2.29060 A28 2.07198 0.00145 0.00000 0.01879 0.01686 2.08883 A29 1.67650 0.01334 0.00000 0.02864 0.02880 1.70530 A30 1.81846 0.00378 0.00000 0.02046 0.01987 1.83833 A31 2.02027 0.00228 0.00000 0.00131 0.00109 2.02136 A32 1.84801 -0.00202 0.00000 -0.00367 -0.00370 1.84431 A33 1.82567 0.00314 0.00000 0.00938 0.00978 1.83544 A34 1.90071 -0.00051 0.00000 -0.00132 -0.00125 1.89946 A35 1.91722 0.00049 0.00000 0.00174 0.00160 1.91882 A36 1.95131 -0.00358 0.00000 -0.00783 -0.00796 1.94336 A37 1.94994 -0.00043 0.00000 0.00223 0.00145 1.95139 A38 1.82111 0.00198 0.00000 0.00482 0.00508 1.82620 A39 1.97620 -0.00519 0.00000 -0.00954 -0.00936 1.96684 A40 1.92879 0.00287 0.00000 0.00316 0.00325 1.93204 A41 1.86928 0.00285 0.00000 0.00103 0.00135 1.87063 A42 1.91923 -0.00208 0.00000 -0.00156 -0.00167 1.91756 A43 2.02952 -0.03094 0.00000 -0.03005 -0.03010 1.99942 A44 2.09011 0.03995 0.00000 0.04329 0.04332 2.13343 A45 2.16183 -0.00887 0.00000 -0.01311 -0.01308 2.14875 A46 1.96210 -0.02205 0.00000 -0.01795 -0.01795 1.94415 A47 2.14369 0.02790 0.00000 0.02254 0.02253 2.16621 A48 2.17100 -0.00579 0.00000 -0.00335 -0.00341 2.16760 A49 1.74857 0.04528 0.00000 0.03234 0.03235 1.78092 D1 -1.03203 -0.00234 0.00000 -0.01382 -0.01353 -1.04556 D2 3.13194 0.00628 0.00000 0.01173 0.01179 -3.13946 D3 1.00833 -0.00954 0.00000 -0.01673 -0.01719 0.99115 D4 2.09875 -0.00319 0.00000 -0.03132 -0.03096 2.06779 D5 -0.02047 0.00543 0.00000 -0.00577 -0.00564 -0.02611 D6 -2.14408 -0.01038 0.00000 -0.03422 -0.03461 -2.17869 D7 -0.15673 0.00273 0.00000 -0.02075 -0.02048 -0.17721 D8 3.00118 0.00395 0.00000 -0.02830 -0.02806 2.97311 D9 2.99568 0.00346 0.00000 -0.00333 -0.00326 2.99242 D10 -0.12960 0.00468 0.00000 -0.01088 -0.01085 -0.14044 D11 -0.46054 -0.01341 0.00000 0.00198 0.00251 -0.45803 D12 1.56433 -0.00463 0.00000 0.03298 0.03297 1.59730 D13 -2.64957 -0.01467 0.00000 0.02796 0.02767 -2.62190 D14 1.70048 -0.00710 0.00000 -0.00443 -0.00370 1.69678 D15 -2.55784 0.00168 0.00000 0.02656 0.02676 -2.53108 D16 -0.48855 -0.00836 0.00000 0.02154 0.02146 -0.46709 D17 -2.54745 -0.01298 0.00000 -0.00663 -0.00572 -2.55316 D18 -0.52258 -0.00420 0.00000 0.02436 0.02474 -0.49784 D19 1.54671 -0.01424 0.00000 0.01934 0.01944 1.56615 D20 -0.74250 0.02394 0.00000 0.04233 0.04216 -0.70033 D21 -2.82674 0.01955 0.00000 0.03449 0.03442 -2.79231 D22 1.36985 0.02359 0.00000 0.03843 0.03825 1.40811 D23 1.28233 0.00333 0.00000 0.03014 0.03009 1.31242 D24 -0.80191 -0.00106 0.00000 0.02231 0.02235 -0.77956 D25 -2.88850 0.00298 0.00000 0.02624 0.02618 -2.86232 D26 -2.93245 -0.00265 0.00000 0.01319 0.01313 -2.91932 D27 1.26649 -0.00704 0.00000 0.00535 0.00539 1.27188 D28 -0.82010 -0.00300 0.00000 0.00929 0.00921 -0.81089 D29 1.06759 0.00425 0.00000 -0.00017 -0.00027 1.06732 D30 -2.09031 0.00300 0.00000 0.00729 0.00727 -2.08304 D31 -3.11480 -0.00075 0.00000 -0.00446 -0.00472 -3.11952 D32 0.01048 -0.00201 0.00000 0.00299 0.00282 0.01330 D33 -1.01794 0.01915 0.00000 0.05298 0.05334 -0.96460 D34 2.10734 0.01790 0.00000 0.06043 0.06088 2.16822 D35 -0.41542 -0.00294 0.00000 0.01328 0.01203 -0.40339 D36 1.77793 -0.00769 0.00000 -0.00949 -0.00904 1.76889 D37 -2.34892 -0.01293 0.00000 0.01151 0.01116 -2.33776 D38 -2.51009 0.00184 0.00000 0.00619 0.00554 -2.50455 D39 -0.31674 -0.00290 0.00000 -0.01658 -0.01553 -0.33227 D40 1.83960 -0.00814 0.00000 0.00442 0.00466 1.84426 D41 1.57824 0.00470 0.00000 0.01488 0.01429 1.59254 D42 -2.51159 -0.00005 0.00000 -0.00790 -0.00678 -2.51836 D43 -0.35525 -0.00529 0.00000 0.01311 0.01342 -0.34183 D44 -2.95590 -0.00160 0.00000 -0.02157 -0.02219 -2.97809 D45 -0.84849 -0.00232 0.00000 -0.02511 -0.02581 -0.87430 D46 1.21519 -0.00583 0.00000 -0.03129 -0.03198 1.18321 D47 1.24974 -0.00422 0.00000 0.01140 0.01167 1.26141 D48 -2.92603 -0.00494 0.00000 0.00785 0.00805 -2.91798 D49 -0.86235 -0.00845 0.00000 0.00168 0.00188 -0.86047 D50 -0.91003 0.00857 0.00000 0.03615 0.03657 -0.87346 D51 1.19738 0.00785 0.00000 0.03260 0.03295 1.23033 D52 -3.02213 0.00435 0.00000 0.02643 0.02678 -2.99535 D53 -0.52878 -0.01224 0.00000 -0.02495 -0.02455 -0.55333 D54 -2.56312 -0.00057 0.00000 0.04455 0.04497 -2.51815 D55 1.80319 -0.01378 0.00000 -0.00323 -0.00327 1.79992 D56 1.62340 -0.01365 0.00000 -0.04268 -0.04197 1.58142 D57 -0.41095 -0.00198 0.00000 0.02682 0.02755 -0.38340 D58 -2.32783 -0.01519 0.00000 -0.02097 -0.02069 -2.34851 D59 -2.53622 -0.00274 0.00000 -0.02226 -0.02178 -2.55799 D60 1.71262 0.00893 0.00000 0.04724 0.04775 1.76037 D61 -0.20425 -0.00427 0.00000 -0.00055 -0.00049 -0.20474 D62 -1.81915 0.00540 0.00000 -0.03586 -0.03588 -1.85503 D63 1.20593 0.00525 0.00000 -0.02516 -0.02527 1.18066 D64 2.20425 0.01033 0.00000 0.01602 0.01656 2.22080 D65 -1.05386 0.01018 0.00000 0.02671 0.02717 -1.02669 D66 0.11156 -0.00182 0.00000 -0.01029 -0.01025 0.10132 D67 3.13664 -0.00197 0.00000 0.00041 0.00036 3.13701 D68 2.27261 0.00130 0.00000 -0.03571 -0.03560 2.23700 D69 -0.80840 -0.00074 0.00000 -0.03751 -0.03751 -0.84591 D70 0.27547 -0.00028 0.00000 0.00148 0.00136 0.27683 D71 -2.80554 -0.00232 0.00000 -0.00032 -0.00055 -2.80608 D72 -1.84826 -0.00773 0.00000 -0.03474 -0.03432 -1.88258 D73 1.35391 -0.00977 0.00000 -0.03654 -0.03622 1.31769 D74 -0.43545 0.00540 0.00000 0.00965 0.00958 -0.42587 D75 1.58399 0.00937 0.00000 0.01893 0.01881 1.60280 D76 -2.60883 0.01022 0.00000 0.01947 0.01946 -2.58936 D77 -2.61447 0.00043 0.00000 0.00125 0.00119 -2.61328 D78 -0.59502 0.00440 0.00000 0.01054 0.01041 -0.58461 D79 1.49535 0.00524 0.00000 0.01107 0.01107 1.50641 D80 1.55651 0.00311 0.00000 0.00691 0.00691 1.56342 D81 -2.70723 0.00708 0.00000 0.01619 0.01614 -2.69109 D82 -0.61687 0.00793 0.00000 0.01673 0.01680 -0.60007 D83 -0.21470 -0.00471 0.00000 -0.00758 -0.00757 -0.22227 D84 2.86355 -0.00075 0.00000 -0.00357 -0.00349 2.86006 D85 0.07281 0.00354 0.00000 0.00968 0.00972 0.08252 D86 -2.95013 0.00107 0.00000 -0.00323 -0.00294 -2.95307 Item Value Threshold Converged? Maximum Force 0.129624 0.000450 NO RMS Force 0.020604 0.000300 NO Maximum Displacement 0.140738 0.001800 NO RMS Displacement 0.035590 0.001200 NO Predicted change in Energy=-3.232867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370587 -1.346020 0.870185 2 6 0 0.933084 -1.229978 0.719250 3 6 0 -0.191435 1.021404 0.103185 4 6 0 -1.020840 -0.073561 0.388937 5 1 0 -0.889165 -2.207880 1.244837 6 1 0 -2.086958 -0.009473 0.277711 7 6 0 1.234984 -0.911360 -1.414454 8 1 0 0.467260 -1.314661 -2.048229 9 6 0 1.215463 0.478658 -1.525045 10 1 0 0.779480 0.936708 -2.392172 11 1 0 -0.788034 1.859725 -0.205834 12 1 0 1.497708 -2.089292 1.032123 13 6 0 0.591974 1.253325 1.345145 14 1 0 1.174746 2.156097 1.369205 15 1 0 -0.129204 1.284510 2.141827 16 6 0 1.517550 0.026133 1.473395 17 1 0 2.463976 0.212487 0.997808 18 1 0 1.664996 -0.151982 2.523072 19 6 0 2.827570 0.709140 -1.678663 20 6 0 2.619363 -1.503458 -1.776419 21 8 0 3.575153 -0.481127 -2.006368 22 8 0 2.886620 -2.714241 -1.749555 23 8 0 3.361541 1.806142 -1.464656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317500 0.000000 3 C 2.495011 2.590907 0.000000 4 C 1.507840 2.294390 1.403038 0.000000 5 H 1.073355 2.133806 3.495493 2.303306 0.000000 6 H 2.254620 3.287132 2.164757 1.073818 2.683846 7 C 2.826015 2.178383 2.841387 3.007137 3.642088 8 H 3.036463 2.807686 3.243403 3.113608 3.671787 9 C 3.403253 2.834790 2.219250 2.994883 4.395360 10 H 4.144450 3.794610 2.678928 3.463577 5.089267 11 H 3.407180 3.655720 1.074339 2.036061 4.319731 12 H 2.017227 1.074761 3.659585 3.289369 2.399266 13 C 2.812242 2.583581 1.486601 2.296982 3.766135 14 H 3.860298 3.456349 2.181006 3.279161 4.829026 15 H 2.931728 3.078121 2.056492 2.389978 3.684958 16 C 2.410752 1.577386 2.405966 2.762139 3.291706 17 H 3.237280 2.121775 2.916489 3.549153 4.142796 18 H 2.881208 2.225206 3.267878 3.431384 3.519139 19 C 4.576955 3.619288 3.519500 4.438226 5.556076 20 C 3.996136 3.024350 4.220003 4.470398 4.683372 21 O 4.958978 3.869147 4.571105 5.198726 5.786376 22 O 4.398234 3.480566 5.182867 5.178280 4.845549 23 O 5.414461 4.459246 3.962017 5.116088 6.443774 6 7 8 9 10 6 H 0.000000 7 C 3.835638 0.000000 8 H 3.692904 1.074115 0.000000 9 C 3.793967 1.394547 2.012342 0.000000 10 H 4.029888 2.139806 2.298791 1.073219 0.000000 11 H 2.326998 3.637620 3.879035 2.767972 2.844141 12 H 4.212435 2.728055 3.339228 3.634988 4.625832 13 C 3.148134 3.565770 4.257358 3.037571 3.755388 14 H 4.064452 4.142666 4.921946 3.345466 3.973801 15 H 2.997019 4.396589 4.966692 3.987917 4.637221 16 C 3.797815 3.049329 3.911863 3.047405 4.039368 17 H 4.612895 2.931290 3.949354 2.827440 3.854086 18 H 4.374827 4.033073 4.866537 4.121533 5.111653 19 C 5.338200 2.287391 3.131040 1.635729 2.180723 20 C 5.347980 1.548581 2.177400 2.441906 3.117488 21 O 6.123640 2.451908 3.218001 2.592489 3.158305 22 O 6.013489 2.467908 2.810930 3.610786 4.264085 23 O 6.001536 3.451026 4.296141 2.524185 2.878061 11 12 13 14 15 11 H 0.000000 12 H 4.727778 0.000000 13 C 2.162794 3.477273 0.000000 14 H 2.533987 4.270979 1.074803 0.000000 15 H 2.505282 3.906511 1.075068 1.748398 0.000000 16 C 3.390809 2.161050 1.542446 2.159889 2.177639 17 H 3.838973 2.496605 2.169880 2.361709 3.030280 18 H 4.184644 2.450324 2.124564 2.626592 2.329809 19 C 4.070094 4.116809 3.799663 3.756995 4.865152 20 C 5.038660 3.080458 4.631881 5.037282 5.538957 21 O 5.268673 4.016765 4.810439 4.910336 5.835003 22 O 6.066904 3.171336 5.530294 6.031366 6.342559 23 O 4.336643 4.988205 3.983854 3.596568 5.046198 16 17 18 19 20 16 C 0.000000 17 H 1.075469 0.000000 18 H 1.074843 1.760010 0.000000 19 C 3.481109 2.746336 4.443837 0.000000 20 C 3.756984 3.265723 4.606835 2.224522 0.000000 21 O 4.074285 3.277329 4.926750 1.443263 1.418299 22 O 4.446505 4.036381 5.129608 3.424625 1.240219 23 O 3.898831 3.067424 4.755469 1.238684 3.406094 21 22 23 21 O 0.000000 22 O 2.350921 0.000000 23 O 2.360230 4.554183 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.059097 -1.517991 -0.020387 2 6 0 -1.014954 -1.134985 0.685926 3 6 0 -1.828917 0.852868 -0.762765 4 6 0 -2.443526 -0.394470 -0.949632 5 1 0 -2.540750 -2.475768 0.032187 6 1 0 -3.171800 -0.546792 -1.723905 7 6 0 0.541745 -0.713399 -0.778419 8 1 0 0.453390 -1.250470 -1.704416 9 6 0 0.363657 0.645521 -1.036069 10 1 0 0.526786 1.024414 -2.026840 11 1 0 -2.212004 1.558560 -1.476520 12 1 0 -0.654502 -1.867836 1.384577 13 6 0 -2.095267 1.211686 0.655082 14 1 0 -1.832185 2.213607 0.941690 15 1 0 -3.152657 1.077064 0.794993 16 6 0 -1.285092 0.196617 1.487181 17 1 0 -0.306443 0.582863 1.710103 18 1 0 -1.828055 0.028698 2.399476 19 6 0 1.618625 1.203530 -0.147650 20 6 0 1.902841 -1.002216 -0.098635 21 8 0 2.587099 0.198566 0.219930 22 8 0 2.288498 -2.133276 0.233202 23 8 0 1.689169 2.381298 0.229477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616178 0.7170525 0.5614362 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 788.8662855197 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= 215 RedAO= T EigKep= 1.32D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.000560 -0.002177 0.009160 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.549250789 A.U. after 14 cycles NFock= 14 Conv=0.77D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.124009894 0.083045203 -0.030202329 2 6 0.101368345 -0.001397777 0.015447507 3 6 -0.011879589 0.014016166 -0.011989882 4 6 0.013162276 -0.087801148 0.019608678 5 1 -0.009144455 -0.007910233 -0.007100958 6 1 -0.009296673 -0.002059272 -0.006608210 7 6 0.015576402 -0.028600504 -0.001679137 8 1 -0.014445374 -0.028512443 0.013878858 9 6 0.058982699 0.009206046 0.006824957 10 1 -0.015901287 0.009011264 -0.000676137 11 1 0.002623661 0.012815551 -0.014233075 12 1 0.012473042 -0.012245636 -0.009810973 13 6 0.033196930 -0.013682375 -0.005991508 14 1 0.006615133 0.012314125 -0.003183078 15 1 -0.002785627 0.003558168 0.014106930 16 6 -0.008251713 0.004594981 -0.029651602 17 1 0.014497743 0.009028016 0.000955635 18 1 0.004940193 -0.015384328 0.009764427 19 6 0.002420756 0.082862651 0.031958000 20 6 -0.004167268 -0.055103667 0.022333243 21 8 -0.048333302 0.010034428 0.018129940 22 8 -0.004292807 0.064704057 -0.010756726 23 8 -0.013349193 -0.062493271 -0.021124560 ------------------------------------------------------------------- Cartesian Forces: Max 0.124009894 RMS 0.033233889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099068247 RMS 0.016425599 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 --- -0.04731 -0.01161 0.00224 0.00416 0.00514 Eigenvalues --- 0.00863 0.01069 0.01409 0.01632 0.01806 Eigenvalues --- 0.02089 0.02502 0.02863 0.03180 0.03259 Eigenvalues --- 0.03300 0.03628 0.03799 0.03872 0.03994 Eigenvalues --- 0.04103 0.04259 0.04451 0.04831 0.05246 Eigenvalues --- 0.05643 0.06116 0.06587 0.06867 0.07728 Eigenvalues --- 0.08249 0.08761 0.09408 0.09487 0.10342 Eigenvalues --- 0.11057 0.12355 0.14515 0.15259 0.17224 Eigenvalues --- 0.18937 0.19925 0.20473 0.20881 0.23614 Eigenvalues --- 0.24346 0.25565 0.32145 0.38437 0.38928 Eigenvalues --- 0.39052 0.39082 0.39127 0.39259 0.39298 Eigenvalues --- 0.39470 0.39606 0.39804 0.41224 0.43968 Eigenvalues --- 0.60091 0.61306 0.70107 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.64354 -0.57654 -0.15122 -0.11832 -0.10756 R7 D33 D6 D12 R13 1 0.10246 -0.09879 0.09563 -0.08773 0.08685 RFO step: Lambda0=2.700130312D-02 Lambda=-1.14689884D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.320 Iteration 1 RMS(Cart)= 0.03533592 RMS(Int)= 0.00180477 Iteration 2 RMS(Cart)= 0.00259691 RMS(Int)= 0.00042965 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00042965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48971 0.09907 0.00000 0.03889 0.03909 2.52881 R2 2.84940 -0.06241 0.00000 -0.04865 -0.04887 2.80053 R3 2.02835 0.00829 0.00000 0.00573 0.00573 2.03408 R4 4.11655 -0.03755 0.00000 -0.06380 -0.06406 4.05249 R5 2.03100 0.01349 0.00000 0.00757 0.00757 2.03857 R6 2.98083 -0.00519 0.00000 -0.01579 -0.01618 2.96464 R7 2.65136 0.04220 0.00000 -0.00645 -0.00679 2.64457 R8 4.19377 -0.02456 0.00000 0.22288 0.22285 4.41663 R9 2.03021 0.01264 0.00000 0.00694 0.00694 2.03714 R10 2.80927 0.02433 0.00000 0.00882 0.00953 2.81879 R11 2.02922 0.00979 0.00000 0.00635 0.00635 2.03557 R12 2.02978 0.01284 0.00000 0.00619 0.00619 2.03598 R13 2.63531 0.03580 0.00000 0.00344 0.00367 2.63898 R14 2.92639 -0.03608 0.00000 -0.02200 -0.02199 2.90440 R15 2.02809 0.01085 0.00000 0.00513 0.00513 2.03322 R16 3.09108 -0.03605 0.00000 -0.06796 -0.06799 3.02309 R17 2.03108 0.01386 0.00000 0.00780 0.00780 2.03888 R18 2.03158 0.01242 0.00000 0.00899 0.00899 2.04058 R19 2.91480 0.00427 0.00000 0.00383 0.00414 2.91894 R20 2.03234 0.01390 0.00000 0.00917 0.00917 2.04151 R21 2.03116 0.01276 0.00000 0.00815 0.00815 2.03930 R22 2.72737 -0.02155 0.00000 -0.00952 -0.00952 2.71785 R23 2.34077 -0.06476 0.00000 -0.02656 -0.02656 2.31421 R24 2.68020 -0.01301 0.00000 -0.02123 -0.02126 2.65894 R25 2.34367 -0.06432 0.00000 -0.02504 -0.02504 2.31863 A1 1.89213 0.00253 0.00000 0.02362 0.02367 1.91580 A2 2.20034 0.00394 0.00000 -0.00852 -0.00862 2.19172 A3 2.19034 -0.00650 0.00000 -0.01559 -0.01570 2.17464 A4 1.83613 -0.01806 0.00000 -0.01495 -0.01423 1.82190 A5 1.99991 0.01488 0.00000 0.01088 0.01024 2.01014 A6 1.96276 0.00786 0.00000 0.01428 0.01382 1.97658 A7 1.90633 -0.00327 0.00000 -0.01814 -0.01804 1.88829 A8 1.87598 -0.00069 0.00000 -0.00342 -0.00404 1.87194 A9 1.87849 -0.00207 0.00000 0.00874 0.00906 1.88754 A10 1.91062 0.00236 0.00000 -0.02786 -0.02753 1.88310 A11 1.91695 -0.00242 0.00000 0.02004 0.01914 1.93609 A12 1.83706 0.01228 0.00000 0.03934 0.03792 1.87497 A13 1.90906 -0.00330 0.00000 0.00142 0.00178 1.91084 A14 1.89338 -0.01838 0.00000 -0.05761 -0.05704 1.83634 A15 1.99457 0.00970 0.00000 0.02273 0.02140 2.01598 A16 2.05858 0.00709 0.00000 0.00274 0.00230 2.06088 A17 2.10782 -0.00439 0.00000 -0.00448 -0.00427 2.10355 A18 2.11675 -0.00270 0.00000 0.00181 0.00201 2.11876 A19 2.00862 -0.00509 0.00000 -0.04271 -0.04340 1.96522 A20 1.79417 0.00030 0.00000 0.03733 0.03733 1.83150 A21 1.87226 -0.00537 0.00000 -0.01572 -0.01553 1.85673 A22 1.89384 0.00846 0.00000 0.02419 0.02497 1.91881 A23 1.93637 0.00682 0.00000 0.01254 0.01195 1.94832 A24 1.95528 -0.00617 0.00000 -0.01576 -0.01579 1.93950 A25 1.76650 -0.00579 0.00000 -0.05655 -0.05644 1.71006 A26 1.80378 -0.00586 0.00000 -0.03264 -0.03249 1.77128 A27 2.29060 -0.00419 0.00000 0.02740 0.02751 2.31812 A28 2.08883 0.00062 0.00000 0.01587 0.01380 2.10263 A29 1.70530 0.01178 0.00000 0.02947 0.02960 1.73490 A30 1.83833 0.00395 0.00000 0.02197 0.02142 1.85975 A31 2.02136 0.00141 0.00000 -0.00020 -0.00048 2.02088 A32 1.84431 -0.00146 0.00000 -0.00376 -0.00376 1.84055 A33 1.83544 0.00275 0.00000 0.01113 0.01157 1.84701 A34 1.89946 -0.00050 0.00000 -0.00148 -0.00142 1.89804 A35 1.91882 0.00097 0.00000 0.00194 0.00184 1.92066 A36 1.94336 -0.00342 0.00000 -0.00812 -0.00830 1.93506 A37 1.95139 -0.00060 0.00000 0.00195 0.00112 1.95251 A38 1.82620 0.00243 0.00000 0.00625 0.00657 1.83276 A39 1.96684 -0.00490 0.00000 -0.01011 -0.00996 1.95688 A40 1.93204 0.00201 0.00000 0.00223 0.00232 1.93436 A41 1.87063 0.00310 0.00000 0.00252 0.00286 1.87349 A42 1.91756 -0.00213 0.00000 -0.00289 -0.00300 1.91456 A43 1.99942 -0.02512 0.00000 -0.02716 -0.02720 1.97222 A44 2.13343 0.03279 0.00000 0.04004 0.04005 2.17349 A45 2.14875 -0.00752 0.00000 -0.01266 -0.01264 2.13612 A46 1.94415 -0.01815 0.00000 -0.01632 -0.01634 1.92781 A47 2.16621 0.02336 0.00000 0.02102 0.02101 2.18722 A48 2.16760 -0.00515 0.00000 -0.00363 -0.00368 2.16392 A49 1.78092 0.03674 0.00000 0.02913 0.02910 1.81001 D1 -1.04556 -0.00188 0.00000 -0.01432 -0.01409 -1.05965 D2 -3.13946 0.00595 0.00000 0.01217 0.01214 -3.12732 D3 0.99115 -0.00951 0.00000 -0.02006 -0.02051 0.97064 D4 2.06779 -0.00321 0.00000 -0.03305 -0.03269 2.03509 D5 -0.02611 0.00463 0.00000 -0.00657 -0.00646 -0.03257 D6 -2.17869 -0.01084 0.00000 -0.03879 -0.03912 -2.21780 D7 -0.17721 0.00219 0.00000 -0.02037 -0.02007 -0.19727 D8 2.97311 0.00266 0.00000 -0.02962 -0.02938 2.94374 D9 2.99242 0.00330 0.00000 -0.00191 -0.00182 2.99061 D10 -0.14044 0.00376 0.00000 -0.01116 -0.01113 -0.15157 D11 -0.45803 -0.01167 0.00000 -0.00014 0.00046 -0.45757 D12 1.59730 -0.00376 0.00000 0.03193 0.03187 1.62917 D13 -2.62190 -0.01288 0.00000 0.02518 0.02483 -2.59707 D14 1.69678 -0.00648 0.00000 -0.00615 -0.00536 1.69142 D15 -2.53108 0.00142 0.00000 0.02592 0.02606 -2.50502 D16 -0.46709 -0.00769 0.00000 0.01917 0.01901 -0.44808 D17 -2.55316 -0.01103 0.00000 -0.00722 -0.00620 -2.55937 D18 -0.49784 -0.00313 0.00000 0.02485 0.02521 -0.47263 D19 1.56615 -0.01224 0.00000 0.01810 0.01817 1.58432 D20 -0.70033 0.02073 0.00000 0.04313 0.04295 -0.65738 D21 -2.79231 0.01714 0.00000 0.03560 0.03551 -2.75681 D22 1.40811 0.02082 0.00000 0.04058 0.04037 1.44848 D23 1.31242 0.00271 0.00000 0.03072 0.03072 1.34314 D24 -0.77956 -0.00088 0.00000 0.02319 0.02327 -0.75629 D25 -2.86232 0.00280 0.00000 0.02817 0.02814 -2.83419 D26 -2.91932 -0.00256 0.00000 0.01224 0.01217 -2.90716 D27 1.27188 -0.00614 0.00000 0.00471 0.00472 1.27660 D28 -0.81089 -0.00247 0.00000 0.00969 0.00959 -0.80130 D29 1.06732 0.00295 0.00000 -0.00421 -0.00430 1.06302 D30 -2.08304 0.00247 0.00000 0.00505 0.00506 -2.07798 D31 -3.11952 -0.00113 0.00000 -0.00741 -0.00772 -3.12725 D32 0.01330 -0.00161 0.00000 0.00186 0.00164 0.01493 D33 -0.96460 0.01670 0.00000 0.05538 0.05576 -0.90884 D34 2.16822 0.01622 0.00000 0.06465 0.06512 2.23334 D35 -0.40339 -0.00210 0.00000 0.01027 0.00891 -0.39448 D36 1.76889 -0.00624 0.00000 -0.00934 -0.00899 1.75991 D37 -2.33776 -0.01088 0.00000 0.01027 0.00980 -2.32796 D38 -2.50455 0.00144 0.00000 0.00196 0.00129 -2.50327 D39 -0.33227 -0.00270 0.00000 -0.01765 -0.01661 -0.34888 D40 1.84426 -0.00733 0.00000 0.00196 0.00218 1.84644 D41 1.59254 0.00378 0.00000 0.01110 0.01059 1.60313 D42 -2.51836 -0.00036 0.00000 -0.00851 -0.00731 -2.52567 D43 -0.34183 -0.00500 0.00000 0.01110 0.01148 -0.33035 D44 -2.97809 -0.00276 0.00000 -0.02508 -0.02574 -3.00383 D45 -0.87430 -0.00359 0.00000 -0.02981 -0.03054 -0.90484 D46 1.18321 -0.00687 0.00000 -0.03560 -0.03636 1.14684 D47 1.26141 -0.00305 0.00000 0.01441 0.01468 1.27610 D48 -2.91798 -0.00388 0.00000 0.00968 0.00988 -2.90810 D49 -0.86047 -0.00716 0.00000 0.00389 0.00406 -0.85641 D50 -0.87346 0.00831 0.00000 0.04003 0.04041 -0.83306 D51 1.23033 0.00748 0.00000 0.03530 0.03560 1.26593 D52 -2.99535 0.00420 0.00000 0.02951 0.02978 -2.96557 D53 -0.55333 -0.01042 0.00000 -0.02484 -0.02454 -0.57787 D54 -2.51815 0.00060 0.00000 0.04792 0.04819 -2.46997 D55 1.79992 -0.01236 0.00000 -0.00468 -0.00481 1.79511 D56 1.58142 -0.01209 0.00000 -0.04255 -0.04181 1.53961 D57 -0.38340 -0.00107 0.00000 0.03020 0.03092 -0.35248 D58 -2.34851 -0.01403 0.00000 -0.02240 -0.02208 -2.37059 D59 -2.55799 -0.00163 0.00000 -0.02021 -0.01975 -2.57774 D60 1.76037 0.00939 0.00000 0.05254 0.05298 1.81335 D61 -0.20474 -0.00357 0.00000 -0.00006 -0.00002 -0.20476 D62 -1.85503 0.00440 0.00000 -0.03695 -0.03699 -1.89203 D63 1.18066 0.00438 0.00000 -0.02674 -0.02688 1.15378 D64 2.22080 0.01005 0.00000 0.01968 0.02023 2.24104 D65 -1.02669 0.01003 0.00000 0.02988 0.03035 -0.99634 D66 0.10132 -0.00135 0.00000 -0.00929 -0.00926 0.09205 D67 3.13701 -0.00137 0.00000 0.00091 0.00085 3.13786 D68 2.23700 0.00127 0.00000 -0.03657 -0.03648 2.20053 D69 -0.84591 -0.00108 0.00000 -0.04001 -0.04003 -0.88594 D70 0.27683 -0.00018 0.00000 0.00047 0.00038 0.27721 D71 -2.80608 -0.00254 0.00000 -0.00296 -0.00317 -2.80926 D72 -1.88258 -0.00717 0.00000 -0.03685 -0.03647 -1.91905 D73 1.31769 -0.00952 0.00000 -0.04028 -0.04002 1.27766 D74 -0.42587 0.00435 0.00000 0.01079 0.01066 -0.41522 D75 1.60280 0.00828 0.00000 0.02116 0.02101 1.62381 D76 -2.58936 0.00874 0.00000 0.02048 0.02046 -2.56891 D77 -2.61328 0.00032 0.00000 0.00280 0.00267 -2.61061 D78 -0.58461 0.00425 0.00000 0.01317 0.01303 -0.57158 D79 1.50641 0.00471 0.00000 0.01249 0.01247 1.51888 D80 1.56342 0.00254 0.00000 0.00866 0.00862 1.57204 D81 -2.69109 0.00646 0.00000 0.01904 0.01897 -2.67212 D82 -0.60007 0.00692 0.00000 0.01836 0.01842 -0.58165 D83 -0.22227 -0.00391 0.00000 -0.00574 -0.00573 -0.22800 D84 2.86006 -0.00002 0.00000 -0.00029 -0.00026 2.85981 D85 0.08252 0.00287 0.00000 0.00789 0.00792 0.09044 D86 -2.95307 0.00083 0.00000 -0.00410 -0.00383 -2.95690 Item Value Threshold Converged? Maximum Force 0.099068 0.000450 NO RMS Force 0.016426 0.000300 NO Maximum Displacement 0.134402 0.001800 NO RMS Displacement 0.036347 0.001200 NO Predicted change in Energy=-2.662129D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382367 -1.334218 0.839631 2 6 0 0.943783 -1.213504 0.707351 3 6 0 -0.247695 1.034687 0.148790 4 6 0 -1.046657 -0.089478 0.386201 5 1 0 -0.900292 -2.214708 1.178899 6 1 0 -2.114143 -0.059141 0.245248 7 6 0 1.243028 -0.894622 -1.392072 8 1 0 0.453186 -1.315980 -1.991556 9 6 0 1.268609 0.493195 -1.545320 10 1 0 0.808602 0.956255 -2.400659 11 1 0 -0.847660 1.875102 -0.160807 12 1 0 1.514995 -2.080190 1.001136 13 6 0 0.586801 1.254695 1.365429 14 1 0 1.161095 2.167934 1.381852 15 1 0 -0.107509 1.266377 2.192363 16 6 0 1.529720 0.034595 1.455769 17 1 0 2.470330 0.238839 0.965230 18 1 0 1.700906 -0.162833 2.502807 19 6 0 2.845788 0.709696 -1.702919 20 6 0 2.606828 -1.514974 -1.734712 21 8 0 3.553549 -0.507466 -1.996322 22 8 0 2.874432 -2.711382 -1.685277 23 8 0 3.419913 1.778414 -1.535779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338187 0.000000 3 C 2.471257 2.604989 0.000000 4 C 1.481978 2.308337 1.399447 0.000000 5 H 1.076388 2.150669 3.470673 2.272970 0.000000 6 H 2.231179 3.301061 2.165500 1.077179 2.644165 7 C 2.795649 2.144483 2.884223 3.008848 3.598101 8 H 2.951966 2.745048 3.255450 3.067176 3.562499 9 C 3.428288 2.844795 2.337178 3.070951 4.411149 10 H 4.142965 3.792869 2.760726 3.507439 5.078244 11 H 3.393687 3.674568 1.078010 2.048998 4.303966 12 H 2.045126 1.078767 3.679134 3.301990 2.425552 13 C 2.813934 2.579245 1.491642 2.331067 3.779285 14 H 3.865404 3.454895 2.188465 3.310800 4.847479 15 H 2.944236 3.075758 2.061437 2.445928 3.711276 16 C 2.430916 1.568823 2.422309 2.792326 3.322797 17 H 3.260087 2.122769 2.947475 3.579422 4.174523 18 H 2.911756 2.213777 3.282148 3.469078 3.567794 19 C 4.589459 3.622944 3.619956 4.489346 5.557889 20 C 3.949076 2.969895 4.265754 4.458504 4.612878 21 O 4.921137 3.823508 4.629168 5.197405 5.730044 22 O 4.344938 3.419900 5.210040 5.151732 4.764318 23 O 5.457874 4.484910 4.103931 5.208961 6.479094 6 7 8 9 10 6 H 0.000000 7 C 3.827458 0.000000 8 H 3.629617 1.077393 0.000000 9 C 3.867069 1.396487 2.034001 0.000000 10 H 4.071153 2.152143 2.335967 1.075935 0.000000 11 H 2.347372 3.682167 3.902160 2.881864 2.933329 12 H 4.222162 2.684582 3.266139 3.628699 4.614239 13 C 3.205631 3.557246 4.230316 3.084997 3.784399 14 H 4.120548 4.132870 4.900886 3.374115 3.987456 15 H 3.094323 4.397958 4.948549 4.057313 4.693750 16 C 3.840818 3.009291 3.855779 3.047135 4.030075 17 H 4.650221 2.889269 3.902425 2.794940 3.821680 18 H 4.434177 3.989392 4.804775 4.123662 5.108087 19 C 5.383993 2.288952 3.148209 1.599751 2.167432 20 C 5.322336 1.536942 2.178014 2.420628 3.127951 21 O 6.111331 2.419404 3.204055 2.534892 3.136990 22 O 5.970527 2.459282 2.811296 3.587140 4.269777 23 O 6.097084 3.450305 4.310972 2.505990 2.871047 11 12 13 14 15 11 H 0.000000 12 H 4.751483 0.000000 13 C 2.184486 3.480763 0.000000 14 H 2.549636 4.279808 1.078930 0.000000 15 H 2.540823 3.905260 1.079826 1.754733 0.000000 16 C 3.413608 2.163152 1.544636 2.166214 2.177240 17 H 3.867089 2.508357 2.177109 2.368350 3.034295 18 H 4.212269 2.442507 2.131723 2.642047 2.325807 19 C 4.168673 4.106871 3.849000 3.805320 4.919866 20 C 5.089526 2.999405 4.621952 5.036559 5.524985 21 O 5.330702 3.951445 4.817486 4.928860 5.839088 22 O 6.100313 3.076246 5.501802 6.012532 6.304810 23 O 4.484648 4.995346 4.088741 3.710331 5.157899 16 17 18 19 20 16 C 0.000000 17 H 1.080320 0.000000 18 H 1.079153 1.765644 0.000000 19 C 3.487851 2.735268 4.445244 0.000000 20 C 3.706817 3.222448 4.539334 2.237693 0.000000 21 O 4.038149 3.240543 4.877830 1.438226 1.407051 22 O 4.383471 3.986513 5.041063 3.421244 1.226967 23 O 3.945008 3.086590 4.799334 1.224628 3.398100 21 22 23 21 O 0.000000 22 O 2.327057 0.000000 23 O 2.335638 4.525281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.067063 -1.484610 -0.045408 2 6 0 -1.008921 -1.108308 0.682242 3 6 0 -1.899385 0.878878 -0.747490 4 6 0 -2.470680 -0.382465 -0.950189 5 1 0 -2.532567 -2.454759 -0.018436 6 1 0 -3.183429 -0.555465 -1.739096 7 6 0 0.516139 -0.697052 -0.768229 8 1 0 0.378495 -1.250853 -1.682085 9 6 0 0.412528 0.672441 -1.021071 10 1 0 0.545313 1.054813 -2.017964 11 1 0 -2.282989 1.593927 -1.457180 12 1 0 -0.632454 -1.854360 1.364458 13 6 0 -2.093655 1.231738 0.688735 14 1 0 -1.820271 2.237958 0.965992 15 1 0 -3.147550 1.093469 0.879026 16 6 0 -1.251668 0.214462 1.490052 17 1 0 -0.264589 0.605456 1.689781 18 1 0 -1.766390 0.033376 2.421095 19 6 0 1.659508 1.191537 -0.163877 20 6 0 1.856172 -1.036477 -0.096445 21 8 0 2.572219 0.139329 0.194331 22 8 0 2.215458 -2.159720 0.242210 23 8 0 1.810895 2.347337 0.211520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2659880 0.7135256 0.5597100 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.3489083044 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= 215 RedAO= T EigKep= 1.32D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001143 -0.002965 0.008734 Ang= -1.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.575578665 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0095 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 -0.095638717 0.069353051 -0.024898916 2 6 0.078230733 -0.004368356 0.015458789 3 6 -0.016268435 0.014488698 -0.003316354 4 6 0.013459143 -0.071087219 0.014720349 5 1 -0.006610414 -0.006860381 -0.007827350 6 1 -0.006635945 -0.001672085 -0.006744712 7 6 0.007976455 -0.023275813 -0.001850388 8 1 -0.011707648 -0.023421075 0.014787959 9 6 0.052072155 0.003057667 0.000549446 10 1 -0.015337016 0.008041899 0.002135670 11 1 0.004177369 0.010694111 -0.012142272 12 1 0.008984947 -0.009746467 -0.009287497 13 6 0.028458765 -0.012127197 -0.008175591 14 1 0.004349473 0.009632917 -0.003242736 15 1 -0.001171914 0.003121363 0.011564159 16 6 -0.007533306 0.004652028 -0.026182585 17 1 0.011251325 0.008187144 0.001870806 18 1 0.004744772 -0.013319863 0.006748856 19 6 -0.000677737 0.061173512 0.025972241 20 6 -0.003792156 -0.037313953 0.020939387 21 8 -0.036226003 0.009240823 0.015392866 22 8 -0.002244869 0.045214894 -0.010518839 23 8 -0.009860976 -0.043665697 -0.015953288 ------------------------------------------------------------------- Cartesian Forces: Max 0.095638717 RMS 0.026107012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074595053 RMS 0.012803120 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 --- -0.04801 -0.01100 0.00219 0.00415 0.00514 Eigenvalues --- 0.00871 0.01068 0.01408 0.01631 0.01805 Eigenvalues --- 0.02088 0.02499 0.02864 0.03174 0.03256 Eigenvalues --- 0.03306 0.03621 0.03797 0.03896 0.03992 Eigenvalues --- 0.04103 0.04276 0.04445 0.04834 0.05247 Eigenvalues --- 0.05636 0.06115 0.06586 0.06921 0.07715 Eigenvalues --- 0.08320 0.08740 0.09408 0.09477 0.10327 Eigenvalues --- 0.11063 0.12346 0.14539 0.15295 0.17316 Eigenvalues --- 0.18914 0.19959 0.20576 0.20872 0.23600 Eigenvalues --- 0.24350 0.25564 0.32146 0.38437 0.38929 Eigenvalues --- 0.39052 0.39082 0.39127 0.39259 0.39298 Eigenvalues --- 0.39470 0.39603 0.39803 0.41214 0.43890 Eigenvalues --- 0.60111 0.61610 0.70056 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.64242 -0.57146 -0.16232 -0.12064 -0.11008 D33 R7 D6 D12 D72 1 -0.10219 0.10056 0.09736 -0.08877 0.08498 RFO step: Lambda0=2.001981892D-02 Lambda=-8.57739583D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.03770600 RMS(Int)= 0.00179930 Iteration 2 RMS(Cart)= 0.00261658 RMS(Int)= 0.00045449 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00045448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52881 0.07460 0.00000 0.03620 0.03638 2.56519 R2 2.80053 -0.05016 0.00000 -0.03774 -0.03788 2.76266 R3 2.03408 0.00632 0.00000 0.00510 0.00510 2.03918 R4 4.05249 -0.03401 0.00000 -0.08939 -0.08968 3.96280 R5 2.03857 0.01006 0.00000 0.00627 0.00627 2.04484 R6 2.96464 -0.00443 0.00000 -0.01449 -0.01490 2.94975 R7 2.64457 0.03237 0.00000 -0.00802 -0.00825 2.63632 R8 4.41663 -0.01971 0.00000 0.22217 0.22214 4.63877 R9 2.03714 0.00950 0.00000 0.00574 0.00574 2.04289 R10 2.81879 0.01835 0.00000 0.00741 0.00813 2.82693 R11 2.03557 0.00741 0.00000 0.00551 0.00551 2.04109 R12 2.03598 0.00952 0.00000 0.00477 0.00477 2.04075 R13 2.63898 0.02854 0.00000 0.00436 0.00445 2.64343 R14 2.90440 -0.02774 0.00000 -0.01517 -0.01519 2.88921 R15 2.03322 0.00832 0.00000 0.00412 0.00412 2.03735 R16 3.02309 -0.02965 0.00000 -0.05765 -0.05767 2.96542 R17 2.03888 0.01043 0.00000 0.00669 0.00669 2.04557 R18 2.04058 0.00964 0.00000 0.00865 0.00865 2.04923 R19 2.91894 0.00354 0.00000 0.00307 0.00335 2.92228 R20 2.04151 0.01050 0.00000 0.00801 0.00801 2.04952 R21 2.03930 0.00973 0.00000 0.00723 0.00723 2.04654 R22 2.71785 -0.01650 0.00000 -0.00670 -0.00668 2.71118 R23 2.31421 -0.04492 0.00000 -0.01638 -0.01638 2.29783 R24 2.65894 -0.00929 0.00000 -0.01760 -0.01761 2.64133 R25 2.31863 -0.04499 0.00000 -0.01595 -0.01595 2.30269 A1 1.91580 0.00320 0.00000 0.02327 0.02332 1.93913 A2 2.19172 0.00196 0.00000 -0.01030 -0.01040 2.18132 A3 2.17464 -0.00522 0.00000 -0.01385 -0.01398 2.16067 A4 1.82190 -0.01461 0.00000 -0.01229 -0.01153 1.81037 A5 2.01014 0.01169 0.00000 0.00969 0.00909 2.01924 A6 1.97658 0.00645 0.00000 0.01289 0.01228 1.98886 A7 1.88829 -0.00284 0.00000 -0.02056 -0.02052 1.86777 A8 1.87194 -0.00166 0.00000 -0.00495 -0.00545 1.86650 A9 1.88754 -0.00079 0.00000 0.01119 0.01148 1.89902 A10 1.88310 0.00119 0.00000 -0.03227 -0.03190 1.85120 A11 1.93609 -0.00142 0.00000 0.02217 0.02122 1.95732 A12 1.87497 0.00992 0.00000 0.03782 0.03606 1.91103 A13 1.91084 -0.00252 0.00000 0.00368 0.00401 1.91485 A14 1.83634 -0.01559 0.00000 -0.06061 -0.05991 1.77643 A15 2.01598 0.00761 0.00000 0.02160 0.02011 2.03609 A16 2.06088 0.00507 0.00000 0.00200 0.00165 2.06253 A17 2.10355 -0.00269 0.00000 -0.00282 -0.00267 2.10087 A18 2.11876 -0.00238 0.00000 0.00082 0.00096 2.11972 A19 1.96522 -0.00512 0.00000 -0.04459 -0.04528 1.91994 A20 1.83150 0.00073 0.00000 0.03987 0.03980 1.87130 A21 1.85673 -0.00508 0.00000 -0.01861 -0.01841 1.83833 A22 1.91881 0.00759 0.00000 0.02578 0.02653 1.94534 A23 1.94832 0.00624 0.00000 0.01232 0.01163 1.95994 A24 1.93950 -0.00532 0.00000 -0.01559 -0.01554 1.92395 A25 1.71006 -0.00467 0.00000 -0.05440 -0.05423 1.65583 A26 1.77128 -0.00576 0.00000 -0.03703 -0.03682 1.73446 A27 2.31812 -0.00371 0.00000 0.02778 0.02782 2.34594 A28 2.10263 0.00005 0.00000 0.01405 0.01188 2.11451 A29 1.73490 0.00967 0.00000 0.02746 0.02755 1.76245 A30 1.85975 0.00412 0.00000 0.02416 0.02366 1.88341 A31 2.02088 0.00061 0.00000 -0.00260 -0.00299 2.01789 A32 1.84055 -0.00101 0.00000 -0.00349 -0.00345 1.83711 A33 1.84701 0.00252 0.00000 0.01377 0.01430 1.86131 A34 1.89804 -0.00047 0.00000 -0.00205 -0.00198 1.89606 A35 1.92066 0.00117 0.00000 0.00192 0.00187 1.92253 A36 1.93506 -0.00310 0.00000 -0.00806 -0.00833 1.92673 A37 1.95251 -0.00041 0.00000 0.00276 0.00191 1.95442 A38 1.83276 0.00264 0.00000 0.00765 0.00805 1.84081 A39 1.95688 -0.00450 0.00000 -0.01098 -0.01088 1.94599 A40 1.93436 0.00110 0.00000 -0.00007 0.00002 1.93439 A41 1.87349 0.00309 0.00000 0.00420 0.00455 1.87804 A42 1.91456 -0.00205 0.00000 -0.00385 -0.00396 1.91059 A43 1.97222 -0.01944 0.00000 -0.02330 -0.02335 1.94887 A44 2.17349 0.02578 0.00000 0.03533 0.03535 2.20883 A45 2.13612 -0.00620 0.00000 -0.01175 -0.01173 2.12439 A46 1.92781 -0.01424 0.00000 -0.01296 -0.01301 1.91480 A47 2.18722 0.01872 0.00000 0.01763 0.01765 2.20487 A48 2.16392 -0.00444 0.00000 -0.00381 -0.00382 2.16009 A49 1.81001 0.02865 0.00000 0.02492 0.02489 1.83490 D1 -1.05965 -0.00165 0.00000 -0.01670 -0.01655 -1.07620 D2 -3.12732 0.00530 0.00000 0.01164 0.01152 -3.11579 D3 0.97064 -0.00928 0.00000 -0.02365 -0.02405 0.94659 D4 2.03509 -0.00325 0.00000 -0.03720 -0.03688 1.99821 D5 -0.03257 0.00371 0.00000 -0.00887 -0.00881 -0.04138 D6 -2.21780 -0.01088 0.00000 -0.04416 -0.04438 -2.26218 D7 -0.19727 0.00174 0.00000 -0.02045 -0.02011 -0.21738 D8 2.94374 0.00159 0.00000 -0.03149 -0.03124 2.91250 D9 2.99061 0.00308 0.00000 -0.00029 -0.00016 2.99044 D10 -0.15157 0.00294 0.00000 -0.01133 -0.01130 -0.16286 D11 -0.45757 -0.00987 0.00000 -0.00045 0.00016 -0.45741 D12 1.62917 -0.00299 0.00000 0.03169 0.03156 1.66073 D13 -2.59707 -0.01102 0.00000 0.02432 0.02384 -2.57324 D14 1.69142 -0.00580 0.00000 -0.00665 -0.00583 1.68559 D15 -2.50502 0.00108 0.00000 0.02548 0.02557 -2.47945 D16 -0.44808 -0.00695 0.00000 0.01811 0.01785 -0.43023 D17 -2.55937 -0.00904 0.00000 -0.00664 -0.00554 -2.56491 D18 -0.47263 -0.00216 0.00000 0.02550 0.02586 -0.44676 D19 1.58432 -0.01019 0.00000 0.01813 0.01814 1.60246 D20 -0.65738 0.01738 0.00000 0.04273 0.04256 -0.61482 D21 -2.75681 0.01464 0.00000 0.03656 0.03643 -2.72037 D22 1.44848 0.01789 0.00000 0.04233 0.04210 1.49058 D23 1.34314 0.00209 0.00000 0.03170 0.03175 1.37489 D24 -0.75629 -0.00065 0.00000 0.02553 0.02562 -0.73067 D25 -2.83419 0.00259 0.00000 0.03131 0.03129 -2.80290 D26 -2.90716 -0.00250 0.00000 0.01079 0.01072 -2.89644 D27 1.27660 -0.00524 0.00000 0.00461 0.00459 1.28119 D28 -0.80130 -0.00199 0.00000 0.01039 0.01025 -0.79105 D29 1.06302 0.00174 0.00000 -0.00834 -0.00840 1.05462 D30 -2.07798 0.00188 0.00000 0.00281 0.00286 -2.07513 D31 -3.12725 -0.00144 0.00000 -0.01093 -0.01132 -3.13857 D32 0.01493 -0.00130 0.00000 0.00022 -0.00007 0.01487 D33 -0.90884 0.01437 0.00000 0.05876 0.05916 -0.84968 D34 2.23334 0.01452 0.00000 0.06990 0.07042 2.30376 D35 -0.39448 -0.00172 0.00000 0.00543 0.00394 -0.39054 D36 1.75991 -0.00498 0.00000 -0.00908 -0.00885 1.75105 D37 -2.32796 -0.00903 0.00000 0.00842 0.00783 -2.32013 D38 -2.50327 0.00076 0.00000 -0.00410 -0.00481 -2.50807 D39 -0.34888 -0.00251 0.00000 -0.01861 -0.01760 -0.36648 D40 1.84644 -0.00655 0.00000 -0.00111 -0.00092 1.84552 D41 1.60313 0.00267 0.00000 0.00523 0.00487 1.60799 D42 -2.52567 -0.00059 0.00000 -0.00929 -0.00793 -2.53360 D43 -0.33035 -0.00464 0.00000 0.00821 0.00875 -0.32160 D44 -3.00383 -0.00352 0.00000 -0.02899 -0.02967 -3.03351 D45 -0.90484 -0.00448 0.00000 -0.03565 -0.03642 -0.94126 D46 1.14684 -0.00730 0.00000 -0.04011 -0.04094 1.10590 D47 1.27610 -0.00194 0.00000 0.01951 0.01976 1.29586 D48 -2.90810 -0.00289 0.00000 0.01284 0.01302 -2.89508 D49 -0.85641 -0.00572 0.00000 0.00839 0.00849 -0.84792 D50 -0.83306 0.00786 0.00000 0.04540 0.04572 -0.78734 D51 1.26593 0.00691 0.00000 0.03873 0.03897 1.30491 D52 -2.96557 0.00408 0.00000 0.03428 0.03445 -2.93112 D53 -0.57787 -0.00867 0.00000 -0.02445 -0.02425 -0.60212 D54 -2.46997 0.00140 0.00000 0.05181 0.05199 -2.41798 D55 1.79511 -0.01086 0.00000 -0.00506 -0.00519 1.78992 D56 1.53961 -0.01029 0.00000 -0.04037 -0.03966 1.49995 D57 -0.35248 -0.00022 0.00000 0.03589 0.03658 -0.31590 D58 -2.37059 -0.01247 0.00000 -0.02097 -0.02059 -2.39119 D59 -2.57774 -0.00062 0.00000 -0.01714 -0.01673 -2.59448 D60 1.81335 0.00945 0.00000 0.05912 0.05950 1.87286 D61 -0.20476 -0.00281 0.00000 0.00226 0.00233 -0.20243 D62 -1.89203 0.00363 0.00000 -0.03745 -0.03748 -1.92951 D63 1.15378 0.00362 0.00000 -0.02814 -0.02826 1.12552 D64 2.24104 0.00954 0.00000 0.02258 0.02312 2.26416 D65 -0.99634 0.00954 0.00000 0.03190 0.03234 -0.96400 D66 0.09205 -0.00092 0.00000 -0.00835 -0.00833 0.08373 D67 3.13786 -0.00092 0.00000 0.00096 0.00089 3.13875 D68 2.20053 0.00118 0.00000 -0.03937 -0.03931 2.16122 D69 -0.88594 -0.00132 0.00000 -0.04425 -0.04431 -0.93025 D70 0.27721 -0.00022 0.00000 -0.00320 -0.00326 0.27395 D71 -2.80926 -0.00273 0.00000 -0.00808 -0.00826 -2.81752 D72 -1.91905 -0.00670 0.00000 -0.04247 -0.04211 -1.96116 D73 1.27766 -0.00921 0.00000 -0.04736 -0.04711 1.23055 D74 -0.41522 0.00343 0.00000 0.01142 0.01117 -0.40404 D75 1.62381 0.00717 0.00000 0.02266 0.02246 1.64627 D76 -2.56891 0.00721 0.00000 0.02053 0.02046 -2.54845 D77 -2.61061 0.00031 0.00000 0.00443 0.00421 -2.60640 D78 -0.57158 0.00405 0.00000 0.01567 0.01550 -0.55609 D79 1.51888 0.00410 0.00000 0.01354 0.01350 1.53238 D80 1.57204 0.00213 0.00000 0.01093 0.01082 1.58286 D81 -2.67212 0.00587 0.00000 0.02217 0.02210 -2.65001 D82 -0.58165 0.00591 0.00000 0.02005 0.02011 -0.56154 D83 -0.22800 -0.00299 0.00000 -0.00133 -0.00131 -0.22931 D84 2.85981 0.00063 0.00000 0.00514 0.00514 2.86495 D85 0.09044 0.00209 0.00000 0.00482 0.00484 0.09529 D86 -2.95690 0.00056 0.00000 -0.00577 -0.00552 -2.96242 Item Value Threshold Converged? Maximum Force 0.074595 0.000450 NO RMS Force 0.012803 0.000300 NO Maximum Displacement 0.141204 0.001800 NO RMS Displacement 0.038607 0.001200 NO Predicted change in Energy=-2.112230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391691 -1.324061 0.804984 2 6 0 0.954802 -1.197666 0.688260 3 6 0 -0.307529 1.049250 0.196926 4 6 0 -1.073661 -0.101657 0.383205 5 1 0 -0.904822 -2.224770 1.104733 6 1 0 -2.140160 -0.102494 0.212352 7 6 0 1.248517 -0.877024 -1.363186 8 1 0 0.437713 -1.315902 -1.925510 9 6 0 1.318168 0.506110 -1.560289 10 1 0 0.831820 0.974924 -2.400537 11 1 0 -0.908554 1.893530 -0.110690 12 1 0 1.533187 -2.071461 0.958181 13 6 0 0.581343 1.254555 1.382511 14 1 0 1.145542 2.178333 1.390063 15 1 0 -0.081302 1.246191 2.240862 16 6 0 1.541588 0.043387 1.431228 17 1 0 2.473714 0.269578 0.925018 18 1 0 1.740469 -0.175215 2.473105 19 6 0 2.865770 0.707052 -1.724718 20 6 0 2.595211 -1.525475 -1.684872 21 8 0 3.537148 -0.535296 -1.978040 22 8 0 2.861047 -2.712328 -1.610555 23 8 0 3.476925 1.751736 -1.607751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357440 0.000000 3 C 2.451413 2.623646 0.000000 4 C 1.461935 2.325717 1.395079 0.000000 5 H 1.079087 2.164854 3.449649 2.248715 0.000000 6 H 2.213726 3.317330 2.164552 1.080097 2.612749 7 C 2.755192 2.097025 2.926731 3.007256 3.541739 8 H 2.853695 2.667050 3.264056 3.014765 3.436687 9 C 3.444947 2.844444 2.454729 3.141241 4.416077 10 H 4.130094 3.778351 2.837331 3.541059 5.053799 11 H 3.385041 3.696743 1.081050 2.062029 4.293910 12 H 2.070563 1.082084 3.702240 3.317587 2.447216 13 C 2.815954 2.575819 1.495947 2.361559 3.793619 14 H 3.869389 3.453444 2.193131 3.337212 4.865462 15 H 2.960454 3.075146 2.065827 2.500473 3.743868 16 C 2.449422 1.560939 2.440184 2.821156 3.352023 17 H 3.280951 2.125077 2.978812 3.607666 4.203400 18 H 2.940847 2.201897 3.297666 3.506055 3.615340 19 C 4.597376 3.619698 3.725539 4.540536 5.551463 20 C 3.893781 2.903473 4.312339 4.445764 4.530026 21 O 4.878847 3.770465 4.692845 5.198373 5.664708 22 O 4.282805 3.348511 5.239878 5.125682 4.668219 23 O 5.499819 4.509073 4.251168 5.301585 6.509214 6 7 8 9 10 6 H 0.000000 7 C 3.816457 0.000000 8 H 3.562056 1.079919 0.000000 9 C 3.933533 1.398843 2.056287 0.000000 10 H 4.101302 2.163202 2.372521 1.078117 0.000000 11 H 2.367556 3.727958 3.925107 2.997426 3.019294 12 H 4.233978 2.626112 3.175942 3.610097 4.588394 13 C 3.258440 3.539436 4.191764 3.124605 3.801629 14 H 4.169534 4.114146 4.868647 3.395690 3.989394 15 H 3.189467 4.389263 4.918573 4.117644 4.738139 16 C 3.881006 2.956653 3.786013 3.035326 4.006738 17 H 4.683392 2.837549 3.845069 2.750997 3.775267 18 H 4.491723 3.930863 4.727172 4.112276 5.089287 19 C 5.428346 2.292490 3.166721 1.569232 2.159963 20 C 5.296042 1.528906 2.180968 2.402852 3.142247 21 O 6.100570 2.394297 3.196655 2.486547 3.126990 22 O 5.928431 2.455562 2.814560 3.569502 4.282249 23 O 6.188908 3.454851 4.329917 2.492803 2.868541 11 12 13 14 15 11 H 0.000000 12 H 4.777629 0.000000 13 C 2.204026 3.485462 0.000000 14 H 2.559821 4.289236 1.082471 0.000000 15 H 2.575498 3.906234 1.084405 1.760084 0.000000 16 C 3.435657 2.167124 1.546406 2.171760 2.176240 17 H 3.892255 2.523124 2.181869 2.371425 3.035347 18 H 4.239461 2.435921 2.139442 2.658215 2.322323 19 C 4.272978 4.085812 3.895285 3.850417 4.970084 20 C 5.142374 2.900297 4.603593 5.027421 5.500659 21 O 5.399116 3.872604 4.820130 4.942436 5.836610 22 O 6.137867 2.961812 5.467326 5.988759 6.257852 23 O 4.636132 4.997896 4.192046 3.821546 5.265774 16 17 18 19 20 16 C 0.000000 17 H 1.084560 0.000000 18 H 1.082981 1.769764 0.000000 19 C 3.486245 2.714073 4.434683 0.000000 20 C 3.644383 3.169937 4.454498 2.249214 0.000000 21 O 3.992523 3.194754 4.813565 1.434694 1.397730 22 O 4.311309 3.933309 4.936488 3.421288 1.218529 23 O 3.987402 3.101313 4.835473 1.215959 3.394625 21 22 23 21 O 0.000000 22 O 2.309032 0.000000 23 O 2.317596 4.506349 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.068096 -1.453470 -0.070402 2 6 0 -0.993661 -1.084292 0.672526 3 6 0 -1.975820 0.907115 -0.725036 4 6 0 -2.500594 -0.366314 -0.946924 5 1 0 -2.511232 -2.437370 -0.070948 6 1 0 -3.199183 -0.556158 -1.748512 7 6 0 0.484550 -0.677573 -0.758202 8 1 0 0.294485 -1.244783 -1.657298 9 6 0 0.453939 0.698911 -1.005420 10 1 0 0.549254 1.088053 -2.006330 11 1 0 -2.362584 1.634857 -1.424660 12 1 0 -0.595618 -1.844434 1.331806 13 6 0 -2.087671 1.247009 0.727485 14 1 0 -1.804727 2.257042 0.994920 15 1 0 -3.133740 1.103264 0.974490 16 6 0 -1.209033 0.228051 1.489779 17 1 0 -0.215705 0.627987 1.661888 18 1 0 -1.687894 0.029387 2.440606 19 6 0 1.699697 1.178542 -0.180478 20 6 0 1.806331 -1.066536 -0.095513 21 8 0 2.556392 0.082517 0.170448 22 8 0 2.139359 -2.187220 0.247958 23 8 0 1.930384 2.313891 0.188739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2708998 0.7109082 0.5581607 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 789.9926966220 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= 215 RedAO= T EigKep= 1.31D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.001889 -0.003879 0.008405 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.596408107 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0095 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 -0.071523554 0.056005046 -0.018738779 2 6 0.058647689 -0.005761779 0.013599462 3 6 -0.018167833 0.013929800 0.003360281 4 6 0.012697995 -0.056005690 0.010358482 5 1 -0.004503244 -0.005703576 -0.008208903 6 1 -0.004403386 -0.001253149 -0.006413772 7 6 0.002283187 -0.019350521 -0.001599537 8 1 -0.008798145 -0.018523405 0.014278497 9 6 0.044016199 -0.001462485 -0.004465898 10 1 -0.014214325 0.007343575 0.004438653 11 1 0.005246711 0.008793720 -0.010098820 12 1 0.005895782 -0.007510256 -0.008329388 13 6 0.023673394 -0.010622712 -0.009390363 14 1 0.002502772 0.007310943 -0.003098272 15 1 0.000078942 0.002808340 0.009111840 16 6 -0.006675492 0.004577956 -0.022234124 17 1 0.008405316 0.007202885 0.002489263 18 1 0.004333324 -0.011022796 0.004282635 19 6 -0.002035198 0.045049194 0.021246006 20 6 -0.002954562 -0.024642002 0.018482645 21 8 -0.025752978 0.007970986 0.013152458 22 8 -0.001170562 0.031295430 -0.009720863 23 8 -0.007582036 -0.030429503 -0.012501505 ------------------------------------------------------------------- Cartesian Forces: Max 0.071523554 RMS 0.020258922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054212666 RMS 0.009801091 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04755 -0.00851 0.00215 0.00414 0.00515 Eigenvalues --- 0.00885 0.01067 0.01408 0.01624 0.01803 Eigenvalues --- 0.02094 0.02494 0.02863 0.03164 0.03248 Eigenvalues --- 0.03318 0.03608 0.03791 0.03893 0.03995 Eigenvalues --- 0.04103 0.04288 0.04429 0.04833 0.05242 Eigenvalues --- 0.05622 0.06107 0.06580 0.06950 0.07693 Eigenvalues --- 0.08366 0.08708 0.09395 0.09475 0.10307 Eigenvalues --- 0.11057 0.12328 0.14502 0.15290 0.17340 Eigenvalues --- 0.18877 0.19955 0.20643 0.20840 0.23578 Eigenvalues --- 0.24344 0.25543 0.32141 0.38437 0.38933 Eigenvalues --- 0.39052 0.39081 0.39126 0.39258 0.39300 Eigenvalues --- 0.39470 0.39601 0.39803 0.41210 0.43843 Eigenvalues --- 0.60111 0.61625 0.70046 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.62624 -0.58980 -0.16723 -0.12002 -0.11144 D33 D6 R7 D12 D72 1 -0.10339 0.09881 0.09675 -0.08714 0.08447 RFO step: Lambda0=1.396854800D-02 Lambda=-6.34875893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04221466 RMS(Int)= 0.00208138 Iteration 2 RMS(Cart)= 0.00307901 RMS(Int)= 0.00055047 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00055047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56519 0.05421 0.00000 0.01824 0.01896 2.58415 R2 2.76266 -0.03901 0.00000 -0.04272 -0.04254 2.72012 R3 2.03918 0.00462 0.00000 0.00470 0.00470 2.04387 R4 3.96280 -0.02968 0.00000 0.22290 0.22333 4.18613 R5 2.04484 0.00714 0.00000 0.00420 0.00420 2.04904 R6 2.94975 -0.00340 0.00000 -0.03179 -0.03164 2.91811 R7 2.63632 0.02441 0.00000 0.00179 0.00137 2.63769 R8 4.63877 -0.01533 0.00000 -0.02070 -0.02148 4.61728 R9 2.04289 0.00682 0.00000 0.00491 0.00491 2.04780 R10 2.82693 0.01319 0.00000 0.01309 0.01319 2.84012 R11 2.04109 0.00536 0.00000 0.00472 0.00472 2.04580 R12 2.04075 0.00670 0.00000 0.00342 0.00342 2.04417 R13 2.64343 0.02228 0.00000 -0.00025 -0.00041 2.64302 R14 2.88921 -0.02058 0.00000 -0.04986 -0.04930 2.83991 R15 2.03735 0.00615 0.00000 0.00537 0.00537 2.04272 R16 2.96542 -0.02352 0.00000 -0.07219 -0.07264 2.89277 R17 2.04557 0.00752 0.00000 0.00555 0.00555 2.05113 R18 2.04923 0.00714 0.00000 0.00704 0.00704 2.05626 R19 2.92228 0.00258 0.00000 0.00162 0.00181 2.92409 R20 2.04952 0.00757 0.00000 0.00622 0.00622 2.05574 R21 2.04654 0.00714 0.00000 0.00697 0.00697 2.05350 R22 2.71118 -0.01215 0.00000 -0.03265 -0.03310 2.67808 R23 2.29783 -0.03116 0.00000 -0.01199 -0.01199 2.28584 R24 2.64133 -0.00639 0.00000 0.00559 0.00582 2.64715 R25 2.30269 -0.03133 0.00000 -0.01617 -0.01617 2.28652 A1 1.93913 0.00335 0.00000 0.02894 0.02926 1.96839 A2 2.18132 0.00055 0.00000 -0.01266 -0.01303 2.16829 A3 2.16067 -0.00400 0.00000 -0.01783 -0.01805 2.14262 A4 1.81037 -0.01134 0.00000 -0.05838 -0.05731 1.75306 A5 2.01924 0.00880 0.00000 0.02357 0.02165 2.04089 A6 1.98886 0.00498 0.00000 0.03300 0.03065 2.01951 A7 1.86777 -0.00249 0.00000 -0.00485 -0.00470 1.86307 A8 1.86650 -0.00207 0.00000 -0.03126 -0.03089 1.83561 A9 1.89902 0.00013 0.00000 0.02542 0.02453 1.92355 A10 1.85120 0.00019 0.00000 -0.00312 -0.00326 1.84795 A11 1.95732 -0.00055 0.00000 0.01286 0.01306 1.97038 A12 1.91103 0.00761 0.00000 0.02085 0.02009 1.93111 A13 1.91485 -0.00189 0.00000 -0.01773 -0.01778 1.89707 A14 1.77643 -0.01267 0.00000 -0.02107 -0.02068 1.75575 A15 2.03609 0.00561 0.00000 0.00343 0.00287 2.03895 A16 2.06253 0.00352 0.00000 0.00384 0.00281 2.06533 A17 2.10087 -0.00150 0.00000 -0.00353 -0.00312 2.09775 A18 2.11972 -0.00202 0.00000 -0.00053 -0.00010 2.11963 A19 1.91994 -0.00468 0.00000 -0.00151 -0.00076 1.91918 A20 1.87130 0.00077 0.00000 -0.04476 -0.04535 1.82595 A21 1.83833 -0.00452 0.00000 -0.02758 -0.02803 1.81030 A22 1.94534 0.00656 0.00000 0.03359 0.03308 1.97842 A23 1.95994 0.00538 0.00000 0.03785 0.03728 1.99723 A24 1.92395 -0.00441 0.00000 -0.00509 -0.00657 1.91739 A25 1.65583 -0.00342 0.00000 0.03120 0.03186 1.68769 A26 1.73446 -0.00545 0.00000 -0.03098 -0.03139 1.70307 A27 2.34594 -0.00337 0.00000 -0.05798 -0.05891 2.28703 A28 2.11451 -0.00034 0.00000 -0.00010 -0.00056 2.11395 A29 1.76245 0.00753 0.00000 0.02327 0.02475 1.78720 A30 1.88341 0.00414 0.00000 0.03169 0.02980 1.91321 A31 2.01789 -0.00001 0.00000 -0.00916 -0.00916 2.00873 A32 1.83711 -0.00062 0.00000 0.00008 0.00012 1.83723 A33 1.86131 0.00222 0.00000 0.01586 0.01568 1.87699 A34 1.89606 -0.00047 0.00000 -0.00230 -0.00234 1.89372 A35 1.92253 0.00127 0.00000 0.00576 0.00593 1.92846 A36 1.92673 -0.00265 0.00000 -0.01103 -0.01108 1.91566 A37 1.95442 -0.00020 0.00000 -0.00035 -0.00061 1.95381 A38 1.84081 0.00265 0.00000 0.02134 0.02134 1.86215 A39 1.94599 -0.00391 0.00000 -0.01807 -0.01792 1.92808 A40 1.93439 0.00036 0.00000 0.00189 0.00179 1.93618 A41 1.87804 0.00283 0.00000 0.00744 0.00749 1.88553 A42 1.91059 -0.00188 0.00000 -0.01288 -0.01281 1.89778 A43 1.94887 -0.01431 0.00000 -0.01596 -0.01662 1.93224 A44 2.20883 0.01933 0.00000 0.02107 0.02140 2.23023 A45 2.12439 -0.00489 0.00000 -0.00488 -0.00458 2.11981 A46 1.91480 -0.01066 0.00000 -0.02070 -0.01994 1.89486 A47 2.20487 0.01437 0.00000 0.03370 0.03332 2.23819 A48 2.16009 -0.00369 0.00000 -0.01257 -0.01297 2.14712 A49 1.83490 0.02141 0.00000 0.02283 0.02254 1.85744 D1 -1.07620 -0.00157 0.00000 -0.00231 -0.00287 -1.07907 D2 -3.11579 0.00444 0.00000 0.03014 0.02997 -3.08583 D3 0.94659 -0.00857 0.00000 -0.05943 -0.06062 0.88597 D4 1.99821 -0.00333 0.00000 -0.02794 -0.02828 1.96993 D5 -0.04138 0.00268 0.00000 0.00451 0.00456 -0.03682 D6 -2.26218 -0.01033 0.00000 -0.08506 -0.08602 -2.34821 D7 -0.21738 0.00133 0.00000 0.02197 0.02144 -0.19595 D8 2.91250 0.00073 0.00000 0.00081 0.00060 2.91310 D9 2.99044 0.00286 0.00000 0.04704 0.04623 3.03667 D10 -0.16286 0.00226 0.00000 0.02588 0.02539 -0.13747 D11 -0.45741 -0.00807 0.00000 -0.02465 -0.02426 -0.48167 D12 1.66073 -0.00237 0.00000 -0.01228 -0.01228 1.64845 D13 -2.57324 -0.00929 0.00000 -0.05269 -0.05167 -2.62490 D14 1.68559 -0.00504 0.00000 -0.03026 -0.03024 1.65535 D15 -2.47945 0.00066 0.00000 -0.01789 -0.01826 -2.49771 D16 -0.43023 -0.00626 0.00000 -0.05830 -0.05765 -0.48788 D17 -2.56491 -0.00714 0.00000 -0.01869 -0.01929 -2.58420 D18 -0.44676 -0.00143 0.00000 -0.00632 -0.00731 -0.45407 D19 1.60246 -0.00836 0.00000 -0.04673 -0.04670 1.55576 D20 -0.61482 0.01405 0.00000 0.06632 0.06655 -0.54827 D21 -2.72037 0.01205 0.00000 0.05071 0.05095 -2.66943 D22 1.49058 0.01480 0.00000 0.06294 0.06325 1.55383 D23 1.37489 0.00162 0.00000 -0.00660 -0.00651 1.36838 D24 -0.73067 -0.00038 0.00000 -0.02221 -0.02211 -0.75278 D25 -2.80290 0.00236 0.00000 -0.00998 -0.00981 -2.81271 D26 -2.89644 -0.00230 0.00000 -0.01588 -0.01636 -2.91280 D27 1.28119 -0.00430 0.00000 -0.03149 -0.03196 1.24923 D28 -0.79105 -0.00155 0.00000 -0.01926 -0.01966 -0.81071 D29 1.05462 0.00085 0.00000 0.02193 0.02202 1.07663 D30 -2.07513 0.00144 0.00000 0.04335 0.04314 -2.03198 D31 -3.13857 -0.00165 0.00000 0.00561 0.00559 -3.13298 D32 0.01487 -0.00105 0.00000 0.02703 0.02672 0.04159 D33 -0.84968 0.01199 0.00000 0.03860 0.03875 -0.81093 D34 2.30376 0.01259 0.00000 0.06002 0.05988 2.36364 D35 -0.39054 -0.00150 0.00000 0.01732 0.01773 -0.37282 D36 1.75105 -0.00384 0.00000 0.01862 0.01808 1.76913 D37 -2.32013 -0.00736 0.00000 -0.02403 -0.02285 -2.34298 D38 -2.50807 0.00010 0.00000 0.01360 0.01380 -2.49428 D39 -0.36648 -0.00225 0.00000 0.01491 0.01415 -0.35233 D40 1.84552 -0.00577 0.00000 -0.02774 -0.02678 1.81874 D41 1.60799 0.00174 0.00000 0.03048 0.03022 1.63821 D42 -2.53360 -0.00060 0.00000 0.03178 0.03057 -2.50303 D43 -0.32160 -0.00413 0.00000 -0.01087 -0.01037 -0.33196 D44 -3.03351 -0.00391 0.00000 -0.02132 -0.02166 -3.05517 D45 -0.94126 -0.00494 0.00000 -0.02956 -0.02985 -0.97111 D46 1.10590 -0.00724 0.00000 -0.03479 -0.03519 1.07072 D47 1.29586 -0.00101 0.00000 -0.01567 -0.01544 1.28041 D48 -2.89508 -0.00205 0.00000 -0.02391 -0.02363 -2.91872 D49 -0.84792 -0.00435 0.00000 -0.02913 -0.02897 -0.87689 D50 -0.78734 0.00718 0.00000 0.01905 0.01897 -0.76837 D51 1.30491 0.00615 0.00000 0.01081 0.01078 1.31568 D52 -2.93112 0.00385 0.00000 0.00558 0.00544 -2.92568 D53 -0.60212 -0.00684 0.00000 -0.00772 -0.00760 -0.60972 D54 -2.41798 0.00194 0.00000 0.00915 0.00947 -2.40851 D55 1.78992 -0.00923 0.00000 -0.05036 -0.04972 1.74021 D56 1.49995 -0.00821 0.00000 -0.01830 -0.01883 1.48112 D57 -0.31590 0.00057 0.00000 -0.00143 -0.00177 -0.31766 D58 -2.39119 -0.01060 0.00000 -0.06093 -0.06095 -2.45214 D59 -2.59448 0.00029 0.00000 0.05169 0.05119 -2.54329 D60 1.87286 0.00908 0.00000 0.06855 0.06826 1.94111 D61 -0.20243 -0.00209 0.00000 0.00905 0.00907 -0.19336 D62 -1.92951 0.00317 0.00000 0.06253 0.06234 -1.86717 D63 1.12552 0.00306 0.00000 0.06672 0.06664 1.19216 D64 2.26416 0.00872 0.00000 0.06090 0.06102 2.32518 D65 -0.96400 0.00861 0.00000 0.06509 0.06533 -0.89867 D66 0.08373 -0.00048 0.00000 -0.00702 -0.00708 0.07665 D67 3.13875 -0.00058 0.00000 -0.00283 -0.00277 3.13598 D68 2.16122 0.00104 0.00000 0.02581 0.02529 2.18652 D69 -0.93025 -0.00147 0.00000 0.02094 0.02070 -0.90955 D70 0.27395 -0.00032 0.00000 -0.01587 -0.01546 0.25849 D71 -2.81752 -0.00284 0.00000 -0.02074 -0.02005 -2.83757 D72 -1.96116 -0.00623 0.00000 -0.04467 -0.04585 -2.00701 D73 1.23055 -0.00874 0.00000 -0.04954 -0.05044 1.18011 D74 -0.40404 0.00263 0.00000 -0.00669 -0.00648 -0.41052 D75 1.64627 0.00606 0.00000 0.02106 0.02118 1.66745 D76 -2.54845 0.00572 0.00000 0.01108 0.01124 -2.53720 D77 -2.60640 0.00033 0.00000 -0.00967 -0.00964 -2.61604 D78 -0.55609 0.00376 0.00000 0.01808 0.01802 -0.53807 D79 1.53238 0.00343 0.00000 0.00810 0.00808 1.54046 D80 1.58286 0.00179 0.00000 -0.00346 -0.00345 1.57941 D81 -2.65001 0.00521 0.00000 0.02429 0.02421 -2.62580 D82 -0.56154 0.00488 0.00000 0.01430 0.01427 -0.54727 D83 -0.22931 -0.00198 0.00000 0.01178 0.01163 -0.21768 D84 2.86495 0.00121 0.00000 0.01727 0.01678 2.88173 D85 0.09529 0.00123 0.00000 -0.00424 -0.00403 0.09126 D86 -2.96242 0.00024 0.00000 -0.01108 -0.01087 -2.97329 Item Value Threshold Converged? Maximum Force 0.054213 0.000450 NO RMS Force 0.009801 0.000300 NO Maximum Displacement 0.166452 0.001800 NO RMS Displacement 0.042802 0.001200 NO Predicted change in Energy=-1.784393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412461 -1.308444 0.817299 2 6 0 0.950595 -1.215865 0.758178 3 6 0 -0.301192 1.040323 0.186188 4 6 0 -1.072294 -0.107457 0.376630 5 1 0 -0.950368 -2.209811 1.078055 6 1 0 -2.135264 -0.114179 0.171548 7 6 0 1.238016 -0.905515 -1.416267 8 1 0 0.423128 -1.358478 -1.964832 9 6 0 1.304853 0.483153 -1.568859 10 1 0 0.801261 0.980284 -2.386006 11 1 0 -0.886898 1.892881 -0.136909 12 1 0 1.515115 -2.102480 1.024535 13 6 0 0.624929 1.255651 1.350112 14 1 0 1.199826 2.175704 1.316818 15 1 0 -0.018562 1.282115 2.227176 16 6 0 1.567089 0.030745 1.429329 17 1 0 2.506252 0.228992 0.917386 18 1 0 1.775692 -0.165967 2.477487 19 6 0 2.812264 0.730839 -1.667255 20 6 0 2.584759 -1.514385 -1.688333 21 8 0 3.504491 -0.481525 -1.910949 22 8 0 2.901285 -2.681469 -1.646381 23 8 0 3.402727 1.776182 -1.519668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367475 0.000000 3 C 2.434624 2.642826 0.000000 4 C 1.439423 2.337996 1.395803 0.000000 5 H 1.081572 2.168849 3.432233 2.219629 0.000000 6 H 2.193470 3.328719 2.167235 1.082593 2.572431 7 C 2.806286 2.215207 2.953525 3.031321 3.565368 8 H 2.905334 2.777290 3.302389 3.046930 3.445347 9 C 3.442781 2.902976 2.443361 3.128031 4.398208 10 H 4.119777 3.838134 2.799141 3.510776 5.024403 11 H 3.374031 3.720465 1.083649 2.073510 4.279280 12 H 2.094992 1.084304 3.725455 3.330854 2.468398 13 C 2.816852 2.562194 1.502926 2.384596 3.816412 14 H 3.871470 3.446293 2.195557 3.355490 4.890100 15 H 2.975552 3.055671 2.074603 2.542790 3.792398 16 C 2.467109 1.544198 2.460716 2.844929 3.388373 17 H 3.300396 2.129091 3.012417 3.634778 4.233414 18 H 2.974810 2.176946 3.319434 3.539499 3.683356 19 C 4.553080 3.624665 3.636570 4.468781 5.508316 20 C 3.912024 2.957198 4.285916 4.429171 4.542426 21 O 4.844548 3.766415 4.604045 5.130293 5.636212 22 O 4.351532 3.425652 5.240793 5.148538 4.741333 23 O 5.434335 4.489307 4.143724 5.212471 6.448700 6 7 8 9 10 6 H 0.000000 7 C 3.811349 0.000000 8 H 3.557776 1.081730 0.000000 9 C 3.901311 1.398625 2.079865 0.000000 10 H 4.045011 2.165038 2.406280 1.080960 0.000000 11 H 2.383664 3.739389 3.953328 2.973481 2.956544 12 H 4.243371 2.732586 3.268377 3.668161 4.652399 13 C 3.299108 3.563617 4.226493 3.095068 3.750400 14 H 4.204525 4.118874 4.884970 3.347073 3.911367 15 H 3.264302 4.431635 4.974007 4.098738 4.695174 16 C 3.912855 3.013684 3.841733 3.043448 4.005609 17 H 4.713567 2.888159 3.894438 2.772972 3.792603 18 H 4.540442 3.999669 4.794341 4.125042 5.090872 19 C 5.345399 2.284493 3.187753 1.530790 2.150107 20 C 5.262922 1.502817 2.184812 2.375414 3.144994 21 O 6.023170 2.358260 3.204176 2.426115 3.109665 22 O 5.938238 2.444060 2.827185 3.545340 4.285509 23 O 6.091224 3.447922 4.347674 2.464836 2.855104 11 12 13 14 15 11 H 0.000000 12 H 4.804324 0.000000 13 C 2.214252 3.489338 0.000000 14 H 2.558853 4.299732 1.085409 0.000000 15 H 2.591513 3.905636 1.088128 1.764008 0.000000 16 C 3.455821 2.171914 1.547364 2.179080 2.171814 17 H 3.923459 2.535665 2.186472 2.378232 3.033036 18 H 4.261843 2.434964 2.148541 2.676229 2.319255 19 C 4.168465 4.117770 3.763558 3.686772 4.846037 20 C 5.105759 2.974836 4.554797 4.956383 5.470731 21 O 5.298048 3.898998 4.684461 4.773974 5.713703 22 O 6.128092 3.064390 5.446254 5.938657 6.264179 23 O 4.508494 5.008000 4.027747 3.613591 5.097858 16 17 18 19 20 16 C 0.000000 17 H 1.087849 0.000000 18 H 1.086668 1.767379 0.000000 19 C 3.410194 2.650634 4.365504 0.000000 20 C 3.625313 3.136127 4.452738 2.256819 0.000000 21 O 3.895306 3.082336 4.727229 1.417177 1.400809 22 O 4.312328 3.898683 4.959939 3.413532 1.209973 23 O 3.887505 3.022697 4.732487 1.209616 3.394901 21 22 23 21 O 0.000000 22 O 2.296434 0.000000 23 O 2.293621 4.487555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.076178 -1.454770 -0.060540 2 6 0 -1.020899 -1.104745 0.735609 3 6 0 -1.954709 0.880601 -0.737799 4 6 0 -2.481897 -0.394932 -0.946020 5 1 0 -2.509533 -2.445101 -0.095847 6 1 0 -3.155568 -0.600313 -1.768209 7 6 0 0.528689 -0.716984 -0.799175 8 1 0 0.329868 -1.308939 -1.682464 9 6 0 0.461340 0.661064 -1.028521 10 1 0 0.521718 1.064430 -2.029583 11 1 0 -2.325020 1.610860 -1.447649 12 1 0 -0.625352 -1.871711 1.392131 13 6 0 -2.025432 1.252243 0.716734 14 1 0 -1.711313 2.264942 0.948863 15 1 0 -3.073373 1.144727 0.989281 16 6 0 -1.172854 0.227187 1.502039 17 1 0 -0.167508 0.606562 1.671655 18 1 0 -1.649666 0.059817 2.464060 19 6 0 1.626857 1.191248 -0.189597 20 6 0 1.815256 -1.055923 -0.100373 21 8 0 2.493178 0.135377 0.188575 22 8 0 2.208822 -2.142305 0.258673 23 8 0 1.818590 2.327527 0.178206 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2627111 0.7228012 0.5683955 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 792.3865865242 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= 215 RedAO= T EigKep= 1.23D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.004975 -0.000372 -0.006063 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.613706315 A.U. after 14 cycles NFock= 14 Conv=0.87D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047156850 0.039315158 -0.016215723 2 6 0.038559895 -0.009032754 0.018798906 3 6 -0.017696879 0.012422356 0.006208935 4 6 0.008185211 -0.036343015 0.006936301 5 1 -0.002264180 -0.004873054 -0.008222133 6 1 -0.002510521 -0.000957451 -0.006011032 7 6 -0.002387670 -0.007918070 -0.006621460 8 1 -0.006972636 -0.016221553 0.015001769 9 6 0.026468100 -0.006139366 -0.006113198 10 1 -0.013353313 0.006929170 0.007136994 11 1 0.005837057 0.006630919 -0.008625716 12 1 0.003726544 -0.006094300 -0.008063942 13 6 0.018398497 -0.009549264 -0.008487190 14 1 0.001790978 0.005046805 -0.002982422 15 1 0.000719542 0.003180065 0.006708277 16 6 -0.004351961 0.005230786 -0.020759315 17 1 0.006542817 0.005428644 0.002838019 18 1 0.003480052 -0.008594462 0.002942611 19 6 0.000143676 0.030943369 0.018039578 20 6 0.001580553 -0.012836448 0.015251181 21 8 -0.015173433 0.002589084 0.010633183 22 8 -0.000865695 0.017130732 -0.007853706 23 8 -0.002699783 -0.016287352 -0.010539916 ------------------------------------------------------------------- Cartesian Forces: Max 0.047156850 RMS 0.014257463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036857716 RMS 0.006836824 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05080 -0.00878 0.00171 0.00409 0.00514 Eigenvalues --- 0.00835 0.01070 0.01403 0.01621 0.01799 Eigenvalues --- 0.02146 0.02489 0.02843 0.03157 0.03168 Eigenvalues --- 0.03276 0.03590 0.03787 0.03950 0.03972 Eigenvalues --- 0.04087 0.04304 0.04435 0.04778 0.05289 Eigenvalues --- 0.05635 0.06082 0.06564 0.06858 0.07609 Eigenvalues --- 0.08538 0.08632 0.09359 0.09655 0.10274 Eigenvalues --- 0.11103 0.12433 0.14698 0.15458 0.17631 Eigenvalues --- 0.18862 0.19943 0.20800 0.21073 0.23578 Eigenvalues --- 0.24369 0.25589 0.32123 0.38437 0.38934 Eigenvalues --- 0.39051 0.39081 0.39127 0.39257 0.39300 Eigenvalues --- 0.39469 0.39597 0.39802 0.41195 0.43864 Eigenvalues --- 0.60121 0.61881 0.69958 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D60 1 -0.59986 -0.58597 -0.18447 -0.13089 -0.12279 D6 D33 D72 R7 D20 1 0.11751 -0.10930 0.10130 0.09743 -0.08854 RFO step: Lambda0=5.559645909D-03 Lambda=-4.68434187D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.06159696 RMS(Int)= 0.00192183 Iteration 2 RMS(Cart)= 0.00231989 RMS(Int)= 0.00096737 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00096736 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58415 0.03686 0.00000 0.02120 0.02211 2.60626 R2 2.72012 -0.02326 0.00000 -0.01991 -0.01971 2.70040 R3 2.04387 0.00320 0.00000 0.00478 0.00478 2.04866 R4 4.18613 -0.02299 0.00000 0.16357 0.16405 4.35018 R5 2.04904 0.00494 0.00000 0.00371 0.00371 2.05275 R6 2.91811 -0.00121 0.00000 -0.02678 -0.02642 2.89169 R7 2.63769 0.01651 0.00000 0.00208 0.00149 2.63917 R8 4.61728 -0.01342 0.00000 -0.10844 -0.10940 4.50788 R9 2.04780 0.00464 0.00000 0.00451 0.00451 2.05231 R10 2.84012 0.00921 0.00000 0.01281 0.01286 2.85298 R11 2.04580 0.00361 0.00000 0.00434 0.00434 2.05015 R12 2.04417 0.00444 0.00000 0.00168 0.00168 2.04585 R13 2.64302 0.01435 0.00000 -0.01062 -0.01099 2.63203 R14 2.83991 -0.00953 0.00000 -0.01855 -0.01778 2.82214 R15 2.04272 0.00401 0.00000 0.00309 0.00309 2.04581 R16 2.89277 -0.01006 0.00000 0.01182 0.01119 2.90396 R17 2.05113 0.00532 0.00000 0.00657 0.00657 2.05769 R18 2.05626 0.00506 0.00000 0.00816 0.00816 2.06442 R19 2.92409 0.00247 0.00000 0.00063 0.00096 2.92505 R20 2.05574 0.00530 0.00000 0.00663 0.00663 2.06236 R21 2.05350 0.00506 0.00000 0.00820 0.00820 2.06170 R22 2.67808 -0.00591 0.00000 -0.01487 -0.01546 2.66261 R23 2.28584 -0.01668 0.00000 -0.00887 -0.00887 2.27697 R24 2.64715 -0.00342 0.00000 0.00286 0.00323 2.65038 R25 2.28652 -0.01702 0.00000 -0.00693 -0.00693 2.27959 A1 1.96839 0.00244 0.00000 0.03264 0.03288 2.00127 A2 2.16829 -0.00051 0.00000 -0.02047 -0.02095 2.14734 A3 2.14262 -0.00206 0.00000 -0.01517 -0.01546 2.12716 A4 1.75306 -0.00862 0.00000 -0.07062 -0.06896 1.68410 A5 2.04089 0.00617 0.00000 0.03351 0.03017 2.07105 A6 2.01951 0.00388 0.00000 0.03654 0.03224 2.05175 A7 1.86307 -0.00202 0.00000 -0.01330 -0.01274 1.85034 A8 1.83561 -0.00314 0.00000 -0.04629 -0.04575 1.78986 A9 1.92355 0.00085 0.00000 0.03190 0.02987 1.95342 A10 1.84795 -0.00130 0.00000 -0.02020 -0.02024 1.82771 A11 1.97038 0.00022 0.00000 0.02289 0.02255 1.99293 A12 1.93111 0.00647 0.00000 0.02942 0.02787 1.95898 A13 1.89707 -0.00136 0.00000 -0.02717 -0.02711 1.86996 A14 1.75575 -0.01024 0.00000 -0.02495 -0.02418 1.73157 A15 2.03895 0.00410 0.00000 0.00794 0.00680 2.04575 A16 2.06533 0.00229 0.00000 0.00419 0.00273 2.06806 A17 2.09775 -0.00050 0.00000 -0.00278 -0.00240 2.09536 A18 2.11963 -0.00182 0.00000 -0.00251 -0.00206 2.11757 A19 1.91918 -0.00468 0.00000 -0.04058 -0.03894 1.88024 A20 1.82595 0.00117 0.00000 -0.03398 -0.03475 1.79121 A21 1.81030 -0.00500 0.00000 -0.05034 -0.05008 1.76022 A22 1.97842 0.00546 0.00000 0.05640 0.05469 2.03311 A23 1.99723 0.00509 0.00000 0.04913 0.04604 2.04326 A24 1.91739 -0.00342 0.00000 0.00086 -0.00165 1.91574 A25 1.68769 -0.00142 0.00000 0.05499 0.05591 1.74360 A26 1.70307 -0.00546 0.00000 -0.04500 -0.04636 1.65671 A27 2.28703 -0.00400 0.00000 -0.08833 -0.08950 2.19752 A28 2.11395 0.00025 0.00000 0.02252 0.02229 2.13623 A29 1.78720 0.00541 0.00000 0.01493 0.01699 1.80419 A30 1.91321 0.00415 0.00000 0.03952 0.03518 1.94838 A31 2.00873 -0.00037 0.00000 -0.01283 -0.01276 1.99598 A32 1.83723 -0.00031 0.00000 0.00027 0.00030 1.83753 A33 1.87699 0.00191 0.00000 0.02140 0.02106 1.89805 A34 1.89372 -0.00047 0.00000 -0.00385 -0.00394 1.88977 A35 1.92846 0.00100 0.00000 0.00390 0.00426 1.93271 A36 1.91566 -0.00196 0.00000 -0.00947 -0.00962 1.90603 A37 1.95381 0.00053 0.00000 0.00668 0.00629 1.96010 A38 1.86215 0.00215 0.00000 0.02261 0.02253 1.88468 A39 1.92808 -0.00340 0.00000 -0.02307 -0.02286 1.90522 A40 1.93618 -0.00004 0.00000 0.00224 0.00209 1.93827 A41 1.88553 0.00228 0.00000 0.01118 0.01126 1.89679 A42 1.89778 -0.00169 0.00000 -0.02106 -0.02098 1.87680 A43 1.93224 -0.01022 0.00000 -0.02188 -0.02284 1.90941 A44 2.23023 0.01321 0.00000 0.01826 0.01876 2.24899 A45 2.11981 -0.00291 0.00000 0.00361 0.00406 2.12387 A46 1.89486 -0.00601 0.00000 -0.00712 -0.00603 1.88883 A47 2.23819 0.00918 0.00000 0.02132 0.02078 2.25897 A48 2.14712 -0.00316 0.00000 -0.01381 -0.01436 2.13276 A49 1.85744 0.01405 0.00000 0.02184 0.02155 1.87899 D1 -1.07907 -0.00163 0.00000 -0.00804 -0.00858 -1.08765 D2 -3.08583 0.00367 0.00000 0.03888 0.03901 -3.04682 D3 0.88597 -0.00894 0.00000 -0.09028 -0.09174 0.79423 D4 1.96993 -0.00319 0.00000 -0.04420 -0.04450 1.92544 D5 -0.03682 0.00211 0.00000 0.00273 0.00309 -0.03373 D6 -2.34821 -0.01050 0.00000 -0.12644 -0.12766 -2.47587 D7 -0.19595 0.00108 0.00000 0.03130 0.03066 -0.16529 D8 2.91310 0.00002 0.00000 -0.00668 -0.00709 2.90601 D9 3.03667 0.00253 0.00000 0.06722 0.06649 3.10316 D10 -0.13747 0.00146 0.00000 0.02924 0.02874 -0.10873 D11 -0.48167 -0.00667 0.00000 -0.06929 -0.06836 -0.55004 D12 1.64845 -0.00198 0.00000 -0.04395 -0.04353 1.60492 D13 -2.62490 -0.00732 0.00000 -0.07661 -0.07563 -2.70054 D14 1.65535 -0.00467 0.00000 -0.07060 -0.07019 1.58516 D15 -2.49771 0.00003 0.00000 -0.04526 -0.04536 -2.54307 D16 -0.48788 -0.00531 0.00000 -0.07792 -0.07746 -0.56534 D17 -2.58420 -0.00612 0.00000 -0.06238 -0.06294 -2.64714 D18 -0.45407 -0.00143 0.00000 -0.03704 -0.03811 -0.49218 D19 1.55576 -0.00677 0.00000 -0.06970 -0.07021 1.48554 D20 -0.54827 0.01145 0.00000 0.08464 0.08517 -0.46310 D21 -2.66943 0.00977 0.00000 0.06303 0.06339 -2.60604 D22 1.55383 0.01237 0.00000 0.08746 0.08789 1.64172 D23 1.36838 0.00096 0.00000 -0.01159 -0.01128 1.35710 D24 -0.75278 -0.00072 0.00000 -0.03320 -0.03305 -0.78583 D25 -2.81271 0.00188 0.00000 -0.00878 -0.00855 -2.82126 D26 -2.91280 -0.00266 0.00000 -0.03668 -0.03717 -2.94997 D27 1.24923 -0.00434 0.00000 -0.05829 -0.05895 1.19028 D28 -0.81071 -0.00174 0.00000 -0.03386 -0.03444 -0.84515 D29 1.07663 0.00018 0.00000 0.02450 0.02446 1.10109 D30 -2.03198 0.00123 0.00000 0.06298 0.06272 -1.96926 D31 -3.13298 -0.00218 0.00000 -0.00880 -0.00926 3.14095 D32 0.04159 -0.00113 0.00000 0.02968 0.02900 0.07059 D33 -0.81093 0.00985 0.00000 0.05063 0.05091 -0.76002 D34 2.36364 0.01090 0.00000 0.08911 0.08917 2.45281 D35 -0.37282 -0.00180 0.00000 -0.01646 -0.01624 -0.38906 D36 1.76913 -0.00311 0.00000 0.00954 0.00812 1.77725 D37 -2.34298 -0.00607 0.00000 -0.04856 -0.04620 -2.38918 D38 -2.49428 -0.00059 0.00000 -0.01735 -0.01751 -2.51178 D39 -0.35233 -0.00189 0.00000 0.00865 0.00686 -0.34547 D40 1.81874 -0.00485 0.00000 -0.04945 -0.04746 1.77128 D41 1.63821 0.00071 0.00000 -0.00120 -0.00190 1.63631 D42 -2.50303 -0.00059 0.00000 0.02480 0.02246 -2.48057 D43 -0.33196 -0.00355 0.00000 -0.03330 -0.03186 -0.36382 D44 -3.05517 -0.00449 0.00000 -0.03999 -0.04053 -3.09569 D45 -0.97111 -0.00551 0.00000 -0.05200 -0.05245 -1.02356 D46 1.07072 -0.00701 0.00000 -0.05274 -0.05344 1.01728 D47 1.28041 -0.00038 0.00000 -0.01562 -0.01534 1.26507 D48 -2.91872 -0.00140 0.00000 -0.02764 -0.02727 -2.94599 D49 -0.87689 -0.00291 0.00000 -0.02837 -0.02826 -0.90515 D50 -0.76837 0.00615 0.00000 0.03030 0.03016 -0.73821 D51 1.31568 0.00513 0.00000 0.01829 0.01823 1.33392 D52 -2.92568 0.00362 0.00000 0.01755 0.01725 -2.90843 D53 -0.60972 -0.00492 0.00000 0.00921 0.00943 -0.60029 D54 -2.40851 0.00247 0.00000 0.02161 0.02183 -2.38668 D55 1.74021 -0.00784 0.00000 -0.05825 -0.05757 1.68264 D56 1.48112 -0.00687 0.00000 -0.03135 -0.03225 1.44888 D57 -0.31766 0.00052 0.00000 -0.01895 -0.01984 -0.33751 D58 -2.45214 -0.00979 0.00000 -0.09881 -0.09924 -2.55138 D59 -2.54329 0.00165 0.00000 0.08282 0.08263 -2.46065 D60 1.94111 0.00904 0.00000 0.09522 0.09503 2.03615 D61 -0.19336 -0.00127 0.00000 0.01536 0.01563 -0.17772 D62 -1.86717 0.00244 0.00000 0.06438 0.06388 -1.80329 D63 1.19216 0.00239 0.00000 0.06870 0.06838 1.26054 D64 2.32518 0.00872 0.00000 0.12086 0.12139 2.44657 D65 -0.89867 0.00868 0.00000 0.12518 0.12589 -0.77278 D66 0.07665 -0.00003 0.00000 0.00175 0.00124 0.07789 D67 3.13598 -0.00008 0.00000 0.00607 0.00574 -3.14146 D68 2.18652 0.00079 0.00000 0.01261 0.01207 2.19859 D69 -0.90955 -0.00116 0.00000 0.01291 0.01278 -0.89676 D70 0.25849 -0.00040 0.00000 -0.03220 -0.03172 0.22677 D71 -2.83757 -0.00235 0.00000 -0.03190 -0.03100 -2.86858 D72 -2.00701 -0.00662 0.00000 -0.09219 -0.09401 -2.10101 D73 1.18011 -0.00857 0.00000 -0.09189 -0.09329 1.08682 D74 -0.41052 0.00177 0.00000 -0.00408 -0.00377 -0.41430 D75 1.66745 0.00482 0.00000 0.03045 0.03067 1.69812 D76 -2.53720 0.00415 0.00000 0.01298 0.01323 -2.52398 D77 -2.61604 0.00024 0.00000 -0.00545 -0.00543 -2.62148 D78 -0.53807 0.00328 0.00000 0.02908 0.02900 -0.50906 D79 1.54046 0.00261 0.00000 0.01161 0.01157 1.55203 D80 1.57941 0.00144 0.00000 0.00288 0.00287 1.58228 D81 -2.62580 0.00448 0.00000 0.03740 0.03731 -2.58849 D82 -0.54727 0.00381 0.00000 0.01993 0.01987 -0.52740 D83 -0.21768 -0.00074 0.00000 0.03371 0.03335 -0.18433 D84 2.88173 0.00158 0.00000 0.03393 0.03322 2.91495 D85 0.09126 0.00053 0.00000 -0.01920 -0.01912 0.07214 D86 -2.97329 -0.00014 0.00000 -0.02524 -0.02520 -2.99849 Item Value Threshold Converged? Maximum Force 0.036858 0.000450 NO RMS Force 0.006837 0.000300 NO Maximum Displacement 0.234377 0.001800 NO RMS Displacement 0.062306 0.001200 NO Predicted change in Energy=-2.189033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.434323 -1.296661 0.806292 2 6 0 0.943902 -1.246590 0.816665 3 6 0 -0.288418 1.042273 0.170219 4 6 0 -1.071160 -0.099363 0.355810 5 1 0 -0.994210 -2.204126 1.002028 6 1 0 -2.126228 -0.107062 0.103300 7 6 0 1.210059 -0.934412 -1.448502 8 1 0 0.395512 -1.442186 -1.949241 9 6 0 1.241063 0.453332 -1.563069 10 1 0 0.707378 0.983117 -2.341864 11 1 0 -0.842643 1.910732 -0.173412 12 1 0 1.496241 -2.149269 1.061753 13 6 0 0.693251 1.251604 1.297955 14 1 0 1.290892 2.157642 1.210828 15 1 0 0.082675 1.329420 2.200495 16 6 0 1.602468 0.003438 1.404277 17 1 0 2.548580 0.162077 0.883928 18 1 0 1.831540 -0.173377 2.456208 19 6 0 2.743647 0.774525 -1.586693 20 6 0 2.582254 -1.488485 -1.649397 21 8 0 3.473246 -0.414111 -1.786922 22 8 0 2.956548 -2.635015 -1.626107 23 8 0 3.292970 1.833791 -1.419267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379174 0.000000 3 C 2.428269 2.678693 0.000000 4 C 1.428992 2.364105 1.396589 0.000000 5 H 1.084102 2.169681 3.424785 2.203076 0.000000 6 H 2.184465 3.351584 2.168638 1.084892 2.546931 7 C 2.814128 2.302016 2.961921 3.026022 3.532148 8 H 2.881452 2.826522 3.336525 3.044267 3.349906 9 C 3.388697 2.939587 2.385467 3.055151 4.317204 10 H 4.051143 3.873479 2.702900 3.407698 4.922960 11 H 3.378449 3.760410 1.086034 2.091120 4.282136 12 H 2.125859 1.086267 3.763745 3.360359 2.491771 13 C 2.829631 2.556451 1.509729 2.413689 3.857093 14 H 3.882296 3.444497 2.195709 3.377042 4.928520 15 H 3.017845 3.048365 2.083791 2.603002 3.883549 16 C 2.489249 1.530218 2.485464 2.873697 3.431891 17 H 3.321394 2.136319 3.054944 3.667393 4.261951 18 H 3.019623 2.151229 3.346308 3.583687 3.771398 19 C 4.485051 3.619408 3.514519 4.369182 5.435569 20 C 3.894476 2.970551 4.237510 4.392943 4.509245 21 O 4.772080 3.724146 4.483478 5.034083 5.562424 22 O 4.382439 3.456241 5.222934 5.155576 4.764583 23 O 5.352154 4.472835 3.997413 5.092506 6.367680 6 7 8 9 10 6 H 0.000000 7 C 3.771393 0.000000 8 H 3.514918 1.082617 0.000000 9 C 3.798615 1.392810 2.111178 0.000000 10 H 3.898287 2.174328 2.476592 1.082596 0.000000 11 H 2.407416 3.732866 3.991072 2.897757 2.822272 12 H 4.267496 2.803419 3.282934 3.705177 4.692415 13 C 3.350020 3.548068 4.229590 3.020397 3.649735 14 H 4.246435 4.079138 4.873038 3.256019 3.787032 15 H 3.367634 4.439720 4.999998 4.034081 4.598174 16 C 3.950687 3.028514 3.846121 3.022939 3.974233 17 H 4.747172 2.904162 3.903358 2.789664 3.803927 18 H 4.604835 4.026435 4.804168 4.110476 5.061888 19 C 5.229622 2.300316 3.249459 1.536711 2.181784 20 C 5.210574 1.493410 2.207689 2.361545 3.178598 21 O 5.917882 2.346754 3.248958 2.405246 3.148052 22 O 5.934308 2.444139 2.843618 3.533376 4.319948 23 O 5.954227 3.464437 4.405469 2.477230 2.874042 11 12 13 14 15 11 H 0.000000 12 H 4.845578 0.000000 13 C 2.226734 3.502360 0.000000 14 H 2.555202 4.314380 1.088885 0.000000 15 H 2.613346 3.923797 1.092446 1.767819 0.000000 16 C 3.479288 2.182373 1.547870 2.185200 2.168402 17 H 3.959313 2.545852 2.191058 2.381369 3.029312 18 H 4.290650 2.441532 2.160515 2.697577 2.319983 19 C 4.018682 4.137494 3.571124 3.442329 4.661703 20 C 5.046100 2.994394 4.445594 4.810690 5.386108 21 O 5.160931 3.877405 4.474310 4.512548 5.516827 22 O 6.099836 3.097263 5.364556 5.813103 6.214401 23 O 4.319881 5.024784 3.805362 3.321234 4.864470 16 17 18 19 20 16 C 0.000000 17 H 1.091356 0.000000 18 H 1.091007 1.760324 0.000000 19 C 3.292835 2.552863 4.251529 0.000000 20 C 3.537052 3.023776 4.375965 2.269623 0.000000 21 O 3.722621 2.884517 4.556018 1.408993 1.402518 22 O 4.240070 3.780269 4.898020 3.416407 1.206304 23 O 3.765685 2.941674 4.602587 1.204920 3.405230 21 22 23 21 O 0.000000 22 O 2.285881 0.000000 23 O 2.284892 4.486222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.066367 -1.456488 -0.060211 2 6 0 -1.023033 -1.147656 0.787254 3 6 0 -1.925638 0.877247 -0.716232 4 6 0 -2.462705 -0.394121 -0.929872 5 1 0 -2.475438 -2.456051 -0.154094 6 1 0 -3.114153 -0.596809 -1.773390 7 6 0 0.540571 -0.757108 -0.856490 8 1 0 0.306425 -1.401797 -1.694112 9 6 0 0.418022 0.613152 -1.073953 10 1 0 0.409611 1.044400 -2.066912 11 1 0 -2.273458 1.630687 -1.416817 12 1 0 -0.610030 -1.933582 1.413133 13 6 0 -1.906274 1.251022 0.746369 14 1 0 -1.535530 2.254678 0.948591 15 1 0 -2.948150 1.198851 1.070728 16 6 0 -1.078967 0.195192 1.518825 17 1 0 -0.054292 0.537099 1.674384 18 1 0 -1.529466 0.049042 2.501671 19 6 0 1.535416 1.212165 -0.205568 20 6 0 1.805344 -1.039500 -0.114278 21 8 0 2.406142 0.185509 0.210455 22 8 0 2.257845 -2.095129 0.254584 23 8 0 1.686796 2.353375 0.150180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2473535 0.7487451 0.5867450 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 796.2406226318 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= 215 RedAO= T EigKep= 1.14D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000788 -0.005787 -0.005781 Ang= 0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.634727226 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0094 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 -0.025810797 0.027207247 -0.012331166 2 6 0.018322732 -0.007045421 0.017410829 3 6 -0.013422222 0.007951738 0.006867128 4 6 0.006473797 -0.022738084 0.005212619 5 1 -0.000610140 -0.003166885 -0.007199011 6 1 -0.000803099 -0.000879508 -0.004655857 7 6 0.000117193 -0.005171832 -0.009344950 8 1 -0.003073066 -0.012579053 0.012998055 9 6 0.024096351 -0.000769831 -0.007269457 10 1 -0.010647117 0.004967504 0.007765141 11 1 0.005798388 0.004156850 -0.006367356 12 1 0.000954972 -0.004352073 -0.006671990 13 6 0.011685824 -0.007901597 -0.006178179 14 1 0.000996040 0.002520512 -0.002640725 15 1 0.001515359 0.003175953 0.004121608 16 6 -0.001567123 0.004077147 -0.015963224 17 1 0.004210938 0.003193311 0.002832881 18 1 0.002190631 -0.005311481 0.001635930 19 6 -0.009370084 0.015738241 0.013495021 20 6 0.000630512 -0.006646874 0.012398091 21 8 -0.009478844 0.002263866 0.008931839 22 8 -0.001238214 0.010067617 -0.006511662 23 8 -0.000972029 -0.008757347 -0.008535566 ------------------------------------------------------------------- Cartesian Forces: Max 0.027207247 RMS 0.009676446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019378467 RMS 0.004612373 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 --- -0.04903 -0.00594 0.00208 0.00430 0.00515 Eigenvalues --- 0.00883 0.01099 0.01434 0.01653 0.01804 Eigenvalues --- 0.02179 0.02491 0.02835 0.03130 0.03160 Eigenvalues --- 0.03270 0.03560 0.03775 0.03926 0.03971 Eigenvalues --- 0.04082 0.04264 0.04435 0.04748 0.05281 Eigenvalues --- 0.05606 0.06052 0.06554 0.06808 0.07675 Eigenvalues --- 0.08538 0.08617 0.09305 0.09669 0.10216 Eigenvalues --- 0.11039 0.12522 0.14734 0.15482 0.17601 Eigenvalues --- 0.18799 0.19953 0.20752 0.21022 0.23569 Eigenvalues --- 0.24359 0.25569 0.32082 0.38436 0.38932 Eigenvalues --- 0.39051 0.39080 0.39126 0.39254 0.39298 Eigenvalues --- 0.39467 0.39594 0.39802 0.41169 0.43877 Eigenvalues --- 0.60120 0.61883 0.69849 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.61833 -0.57773 -0.18276 -0.12548 -0.12076 D33 D6 R7 D72 D12 1 -0.11020 0.10541 0.09767 0.09434 -0.08635 RFO step: Lambda0=3.211963960D-03 Lambda=-3.27581079D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.06404093 RMS(Int)= 0.00179836 Iteration 2 RMS(Cart)= 0.00213220 RMS(Int)= 0.00081486 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00081485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60626 0.01938 0.00000 0.00632 0.00681 2.61308 R2 2.70040 -0.01532 0.00000 -0.00328 -0.00323 2.69717 R3 2.04866 0.00167 0.00000 0.00239 0.00239 2.05105 R4 4.35018 -0.01525 0.00000 0.19109 0.19147 4.54165 R5 2.05275 0.00259 0.00000 0.00166 0.00166 2.05441 R6 2.89169 0.00023 0.00000 -0.01141 -0.01099 2.88070 R7 2.63917 0.00890 0.00000 -0.00394 -0.00435 2.63482 R8 4.50788 -0.01096 0.00000 -0.10748 -0.10817 4.39971 R9 2.05231 0.00238 0.00000 0.00188 0.00188 2.05418 R10 2.85298 0.00513 0.00000 0.00670 0.00659 2.85956 R11 2.05015 0.00187 0.00000 0.00232 0.00232 2.05246 R12 2.04585 0.00220 0.00000 -0.00070 -0.00070 2.04515 R13 2.63203 0.00979 0.00000 -0.00648 -0.00670 2.62533 R14 2.82214 -0.00752 0.00000 -0.02437 -0.02369 2.79845 R15 2.04581 0.00209 0.00000 0.00131 0.00131 2.04712 R16 2.90396 -0.01399 0.00000 -0.06772 -0.06822 2.83575 R17 2.05769 0.00285 0.00000 0.00370 0.00370 2.06140 R18 2.06442 0.00278 0.00000 0.00485 0.00485 2.06927 R19 2.92505 0.00095 0.00000 -0.00050 -0.00012 2.92493 R20 2.06236 0.00276 0.00000 0.00300 0.00300 2.06536 R21 2.06170 0.00290 0.00000 0.00533 0.00533 2.06704 R22 2.66261 -0.00402 0.00000 -0.01383 -0.01440 2.64821 R23 2.27697 -0.00933 0.00000 0.00150 0.00150 2.27846 R24 2.65038 -0.00188 0.00000 0.00933 0.00955 2.65993 R25 2.27959 -0.01007 0.00000 -0.00380 -0.00380 2.27578 A1 2.00127 0.00199 0.00000 0.01917 0.01931 2.02058 A2 2.14734 -0.00096 0.00000 -0.01390 -0.01407 2.13327 A3 2.12716 -0.00116 0.00000 -0.00722 -0.00732 2.11985 A4 1.68410 -0.00554 0.00000 -0.05481 -0.05360 1.63050 A5 2.07105 0.00356 0.00000 0.02378 0.02161 2.09267 A6 2.05175 0.00223 0.00000 0.02810 0.02511 2.07686 A7 1.85034 -0.00170 0.00000 -0.00926 -0.00895 1.84139 A8 1.78986 -0.00239 0.00000 -0.04301 -0.04268 1.74718 A9 1.95342 0.00067 0.00000 0.01929 0.01778 1.97120 A10 1.82771 -0.00166 0.00000 -0.01266 -0.01279 1.81492 A11 1.99293 0.00090 0.00000 0.01570 0.01529 2.00822 A12 1.95898 0.00413 0.00000 0.02290 0.02197 1.98095 A13 1.86996 -0.00150 0.00000 -0.03359 -0.03345 1.83651 A14 1.73157 -0.00627 0.00000 -0.00990 -0.00956 1.72201 A15 2.04575 0.00221 0.00000 0.00510 0.00456 2.05031 A16 2.06806 0.00170 0.00000 0.00565 0.00480 2.07286 A17 2.09536 -0.00035 0.00000 -0.00433 -0.00412 2.09124 A18 2.11757 -0.00142 0.00000 -0.00315 -0.00288 2.11468 A19 1.88024 -0.00380 0.00000 -0.02746 -0.02607 1.85416 A20 1.79121 0.00070 0.00000 -0.03658 -0.03762 1.75358 A21 1.76022 -0.00361 0.00000 -0.03786 -0.03760 1.72262 A22 2.03311 0.00404 0.00000 0.04287 0.04172 2.07483 A23 2.04326 0.00345 0.00000 0.04040 0.03841 2.08168 A24 1.91574 -0.00249 0.00000 -0.00751 -0.00938 1.90636 A25 1.74360 -0.00048 0.00000 0.05584 0.05692 1.80053 A26 1.65671 -0.00386 0.00000 -0.04444 -0.04546 1.61125 A27 2.19752 -0.00417 0.00000 -0.09509 -0.09612 2.10140 A28 2.13623 0.00027 0.00000 0.01338 0.01309 2.14933 A29 1.80419 0.00410 0.00000 0.02375 0.02557 1.82976 A30 1.94838 0.00275 0.00000 0.03415 0.02971 1.97809 A31 1.99598 -0.00049 0.00000 -0.00905 -0.00879 1.98718 A32 1.83753 0.00022 0.00000 0.00197 0.00189 1.83943 A33 1.89805 0.00107 0.00000 0.01513 0.01474 1.91279 A34 1.88977 -0.00052 0.00000 -0.00426 -0.00432 1.88545 A35 1.93271 0.00096 0.00000 0.00118 0.00139 1.93410 A36 1.90603 -0.00138 0.00000 -0.00526 -0.00528 1.90076 A37 1.96010 0.00029 0.00000 0.00498 0.00490 1.96500 A38 1.88468 0.00137 0.00000 0.01039 0.01014 1.89481 A39 1.90522 -0.00193 0.00000 -0.01234 -0.01215 1.89307 A40 1.93827 0.00023 0.00000 0.00700 0.00704 1.94531 A41 1.89679 0.00129 0.00000 0.00438 0.00427 1.90106 A42 1.87680 -0.00139 0.00000 -0.01578 -0.01575 1.86105 A43 1.90941 -0.00521 0.00000 -0.00546 -0.00622 1.90318 A44 2.24899 0.00728 0.00000 0.00693 0.00733 2.25632 A45 2.12387 -0.00201 0.00000 -0.00154 -0.00119 2.12267 A46 1.88883 -0.00487 0.00000 -0.01359 -0.01271 1.87612 A47 2.25897 0.00594 0.00000 0.01977 0.01935 2.27832 A48 2.13276 -0.00105 0.00000 -0.00578 -0.00624 2.12652 A49 1.87899 0.00846 0.00000 0.00849 0.00802 1.88701 D1 -1.08765 -0.00178 0.00000 -0.00711 -0.00709 -1.09474 D2 -3.04682 0.00255 0.00000 0.03059 0.03088 -3.01593 D3 0.79423 -0.00716 0.00000 -0.08115 -0.08188 0.71235 D4 1.92544 -0.00305 0.00000 -0.02433 -0.02431 1.90113 D5 -0.03373 0.00127 0.00000 0.01338 0.01366 -0.02007 D6 -2.47587 -0.00843 0.00000 -0.09836 -0.09910 -2.57497 D7 -0.16529 0.00086 0.00000 0.03090 0.03058 -0.13471 D8 2.90601 -0.00038 0.00000 0.00169 0.00139 2.90740 D9 3.10316 0.00210 0.00000 0.04847 0.04823 -3.13179 D10 -0.10873 0.00087 0.00000 0.01926 0.01904 -0.08969 D11 -0.55004 -0.00518 0.00000 -0.05894 -0.05835 -0.60839 D12 1.60492 -0.00198 0.00000 -0.04207 -0.04163 1.56329 D13 -2.70054 -0.00560 0.00000 -0.07364 -0.07272 -2.77325 D14 1.58516 -0.00414 0.00000 -0.05858 -0.05844 1.52672 D15 -2.54307 -0.00093 0.00000 -0.04171 -0.04172 -2.58479 D16 -0.56534 -0.00455 0.00000 -0.07328 -0.07281 -0.63815 D17 -2.64714 -0.00513 0.00000 -0.05968 -0.06016 -2.70730 D18 -0.49218 -0.00192 0.00000 -0.04281 -0.04344 -0.53563 D19 1.48554 -0.00554 0.00000 -0.07438 -0.07453 1.41102 D20 -0.46310 0.00801 0.00000 0.06715 0.06758 -0.39552 D21 -2.60604 0.00658 0.00000 0.04783 0.04815 -2.55788 D22 1.64172 0.00851 0.00000 0.06747 0.06781 1.70953 D23 1.35710 0.00083 0.00000 -0.01319 -0.01296 1.34415 D24 -0.78583 -0.00060 0.00000 -0.03251 -0.03238 -0.81822 D25 -2.82126 0.00133 0.00000 -0.01287 -0.01273 -2.83399 D26 -2.94997 -0.00213 0.00000 -0.03882 -0.03896 -2.98893 D27 1.19028 -0.00356 0.00000 -0.05814 -0.05839 1.13189 D28 -0.84515 -0.00164 0.00000 -0.03850 -0.03873 -0.88388 D29 1.10109 0.00019 0.00000 0.02801 0.02781 1.12890 D30 -1.96926 0.00139 0.00000 0.05765 0.05745 -1.91181 D31 3.14095 -0.00222 0.00000 -0.01264 -0.01305 3.12790 D32 0.07059 -0.00102 0.00000 0.01700 0.01659 0.08718 D33 -0.76002 0.00660 0.00000 0.03673 0.03684 -0.72317 D34 2.45281 0.00781 0.00000 0.06637 0.06649 2.51929 D35 -0.38906 -0.00143 0.00000 -0.01843 -0.01845 -0.40751 D36 1.77725 -0.00230 0.00000 -0.00408 -0.00566 1.77159 D37 -2.38918 -0.00432 0.00000 -0.04944 -0.04709 -2.43627 D38 -2.51178 -0.00086 0.00000 -0.01325 -0.01363 -2.52541 D39 -0.34547 -0.00172 0.00000 0.00110 -0.00084 -0.34632 D40 1.77128 -0.00375 0.00000 -0.04426 -0.04227 1.72901 D41 1.63631 0.00019 0.00000 -0.00131 -0.00218 1.63412 D42 -2.48057 -0.00068 0.00000 0.01304 0.01060 -2.46997 D43 -0.36382 -0.00270 0.00000 -0.03232 -0.03082 -0.39464 D44 -3.09569 -0.00411 0.00000 -0.03896 -0.03922 -3.13491 D45 -1.02356 -0.00487 0.00000 -0.04796 -0.04816 -1.07173 D46 1.01728 -0.00585 0.00000 -0.04579 -0.04616 0.97112 D47 1.26507 -0.00047 0.00000 -0.02717 -0.02693 1.23814 D48 -2.94599 -0.00123 0.00000 -0.03617 -0.03587 -2.98186 D49 -0.90515 -0.00221 0.00000 -0.03400 -0.03387 -0.93901 D50 -0.73821 0.00443 0.00000 0.01733 0.01724 -0.72097 D51 1.33392 0.00367 0.00000 0.00833 0.00830 1.34222 D52 -2.90843 0.00269 0.00000 0.01050 0.01030 -2.89812 D53 -0.60029 -0.00227 0.00000 0.01994 0.02005 -0.58024 D54 -2.38668 0.00271 0.00000 0.03177 0.03191 -2.35477 D55 1.68264 -0.00537 0.00000 -0.04993 -0.04910 1.63354 D56 1.44888 -0.00441 0.00000 -0.01668 -0.01752 1.43136 D57 -0.33751 0.00057 0.00000 -0.00485 -0.00567 -0.34317 D58 -2.55138 -0.00750 0.00000 -0.08654 -0.08667 -2.63805 D59 -2.46065 0.00230 0.00000 0.08091 0.08026 -2.38039 D60 2.03615 0.00728 0.00000 0.09274 0.09212 2.12826 D61 -0.17772 -0.00079 0.00000 0.01104 0.01111 -0.16661 D62 -1.80329 0.00174 0.00000 0.05923 0.05907 -1.74423 D63 1.26054 0.00188 0.00000 0.06453 0.06457 1.32510 D64 2.44657 0.00717 0.00000 0.09894 0.09913 2.54570 D65 -0.77278 0.00730 0.00000 0.10423 0.10463 -0.66815 D66 0.07789 0.00014 0.00000 -0.00032 -0.00060 0.07729 D67 -3.14146 0.00028 0.00000 0.00497 0.00490 -3.13656 D68 2.19859 0.00018 0.00000 0.02051 0.01962 2.21820 D69 -0.89676 -0.00132 0.00000 0.02224 0.02194 -0.87482 D70 0.22677 -0.00044 0.00000 -0.02264 -0.02226 0.20451 D71 -2.86858 -0.00194 0.00000 -0.02091 -0.01994 -2.88852 D72 -2.10101 -0.00588 0.00000 -0.08209 -0.08409 -2.18510 D73 1.08682 -0.00738 0.00000 -0.08035 -0.08177 1.00506 D74 -0.41430 0.00118 0.00000 -0.00145 -0.00106 -0.41536 D75 1.69812 0.00331 0.00000 0.02036 0.02066 1.71878 D76 -2.52398 0.00254 0.00000 0.00788 0.00816 -2.51581 D77 -2.62148 0.00036 0.00000 -0.00162 -0.00148 -2.62296 D78 -0.50906 0.00248 0.00000 0.02019 0.02023 -0.48883 D79 1.55203 0.00172 0.00000 0.00772 0.00774 1.55976 D80 1.58228 0.00128 0.00000 0.00621 0.00628 1.58856 D81 -2.58849 0.00340 0.00000 0.02801 0.02800 -2.56049 D82 -0.52740 0.00264 0.00000 0.01554 0.01551 -0.51189 D83 -0.18433 0.00000 0.00000 0.02466 0.02434 -0.15999 D84 2.91495 0.00167 0.00000 0.02335 0.02251 2.93746 D85 0.07214 -0.00044 0.00000 -0.01688 -0.01642 0.05572 D86 -2.99849 -0.00095 0.00000 -0.02313 -0.02275 -3.02124 Item Value Threshold Converged? Maximum Force 0.019378 0.000450 NO RMS Force 0.004612 0.000300 NO Maximum Displacement 0.299658 0.001800 NO RMS Displacement 0.064675 0.001200 NO Predicted change in Energy=-1.429662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453325 -1.288308 0.804008 2 6 0 0.927460 -1.278080 0.877556 3 6 0 -0.256982 1.041544 0.148441 4 6 0 -1.058714 -0.083797 0.335192 5 1 0 -1.034361 -2.192362 0.956011 6 1 0 -2.104961 -0.083153 0.043616 7 6 0 1.194880 -0.965988 -1.490377 8 1 0 0.389733 -1.515253 -1.960809 9 6 0 1.193361 0.421325 -1.564004 10 1 0 0.627190 0.974629 -2.303476 11 1 0 -0.777082 1.921048 -0.222501 12 1 0 1.464461 -2.193686 1.112469 13 6 0 0.762483 1.245307 1.247983 14 1 0 1.388614 2.128006 1.111062 15 1 0 0.178445 1.382867 2.163967 16 6 0 1.630731 -0.027775 1.393256 17 1 0 2.584054 0.076478 0.869015 18 1 0 1.869367 -0.175656 2.450444 19 6 0 2.641640 0.810551 -1.510821 20 6 0 2.584333 -1.459999 -1.625888 21 8 0 3.429730 -0.335864 -1.679625 22 8 0 3.019789 -2.582798 -1.621504 23 8 0 3.134398 1.892258 -1.308732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382780 0.000000 3 C 2.428277 2.704656 0.000000 4 C 1.427281 2.380200 1.394289 0.000000 5 H 1.085367 2.165828 3.422665 2.198193 0.000000 6 H 2.181398 3.364354 2.165861 1.086117 2.535234 7 C 2.843356 2.403335 2.970490 3.031443 3.529635 8 H 2.899390 2.898571 3.377038 3.068987 3.315774 9 C 3.352895 2.986619 2.328226 2.988969 4.259646 10 H 3.993101 3.909453 2.607324 3.305316 4.838889 11 H 3.385041 3.788140 1.087028 2.099939 4.286633 12 H 2.143072 1.087147 3.789383 3.379674 2.503716 13 C 2.845085 2.555761 1.513216 2.432378 3.889919 14 H 3.893356 3.445084 2.194317 3.388726 4.955848 15 H 3.063298 3.049018 2.090082 2.650676 3.963877 16 C 2.505882 1.524401 2.501293 2.890632 3.461118 17 H 3.330546 2.139907 3.085785 3.685161 4.271784 18 H 3.056738 2.139277 3.361868 3.613362 3.838238 19 C 4.398006 3.606264 3.347913 4.230868 5.349368 20 C 3.893743 3.007582 4.180793 4.360224 4.505275 21 O 4.706772 3.699771 4.339462 4.926374 5.506476 22 O 4.429597 3.510759 5.196709 5.167964 4.819975 23 O 5.239411 4.438634 3.787945 4.918279 6.260330 6 7 8 9 10 6 H 0.000000 7 C 3.744527 0.000000 8 H 3.506013 1.082247 0.000000 9 C 3.703764 1.389266 2.133918 0.000000 10 H 3.753984 2.179311 2.524543 1.083289 0.000000 11 H 2.418863 3.719021 4.023845 2.816282 2.682936 12 H 4.282238 2.890455 3.325710 3.751705 4.733701 13 C 3.381943 3.546182 4.249233 2.961735 3.564328 14 H 4.270097 4.046951 4.869034 3.179129 3.683628 15 H 3.443696 4.461444 5.045544 3.981505 4.508445 16 C 3.972403 3.063584 3.873295 3.022974 3.959512 17 H 4.763783 2.929722 3.918744 2.823567 3.834148 18 H 4.647221 4.075491 4.841796 4.114507 5.046377 19 C 5.073974 2.291206 3.268477 1.500613 2.170998 20 C 5.164535 1.480875 2.220697 2.340515 3.196396 21 O 5.802261 2.329684 3.272859 2.363906 3.156076 22 O 5.940026 2.441631 2.858667 3.516234 4.341072 23 O 5.760380 3.458944 4.423745 2.448762 2.849149 11 12 13 14 15 11 H 0.000000 12 H 4.872134 0.000000 13 C 2.233654 3.512522 0.000000 14 H 2.551757 4.322358 1.090845 0.000000 15 H 2.626386 3.943503 1.095011 1.768714 0.000000 16 C 3.493729 2.190356 1.547804 2.187611 2.166342 17 H 3.986362 2.542913 2.197248 2.386720 3.028285 18 H 4.306332 2.454908 2.165697 2.707752 2.317386 19 C 3.818460 4.158467 3.366191 3.190617 4.460823 20 C 4.969917 3.048116 4.347062 4.668449 5.313490 21 O 4.991406 3.887105 4.264411 4.245556 5.319595 22 O 6.054590 3.169395 5.289969 5.685008 6.174911 23 O 4.059607 5.034466 3.547015 2.993116 4.588766 16 17 18 19 20 16 C 0.000000 17 H 1.092942 0.000000 18 H 1.093829 1.753644 0.000000 19 C 3.187223 2.491144 4.154592 0.000000 20 C 3.475032 2.930068 4.333266 2.274186 0.000000 21 O 3.574061 2.716755 4.417904 1.401373 1.407574 22 O 4.188843 3.669373 4.868117 3.416147 1.204292 23 O 3.639818 2.888341 4.473027 1.205712 3.411859 21 22 23 21 O 0.000000 22 O 2.284763 0.000000 23 O 2.278005 4.487436 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.043788 -1.480730 -0.072833 2 6 0 -1.026786 -1.208126 0.823534 3 6 0 -1.879753 0.860555 -0.695731 4 6 0 -2.423792 -0.402217 -0.926963 5 1 0 -2.433486 -2.483165 -0.218715 6 1 0 -3.050760 -0.594111 -1.792836 7 6 0 0.583191 -0.786171 -0.910233 8 1 0 0.344138 -1.466506 -1.717237 9 6 0 0.394830 0.576627 -1.103525 10 1 0 0.320614 1.031135 -2.084050 11 1 0 -2.199766 1.633882 -1.389407 12 1 0 -0.604046 -2.009928 1.423780 13 6 0 -1.804550 1.225845 0.770806 14 1 0 -1.385803 2.215558 0.958055 15 1 0 -2.840930 1.223936 1.124306 16 6 0 -1.011543 0.139240 1.536395 17 1 0 0.027953 0.438473 1.692694 18 1 0 -1.453029 0.011073 2.528930 19 6 0 1.412855 1.234550 -0.218878 20 6 0 1.819933 -1.000916 -0.124520 21 8 0 2.316021 0.265416 0.238199 22 8 0 2.340918 -2.019167 0.252385 23 8 0 1.487003 2.384715 0.135187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2368042 0.7763011 0.6069095 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 801.1723683973 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= 215 RedAO= T EigKep= 1.07D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.001628 -0.002736 -0.012084 Ang= -1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.648318464 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013174294 0.021091888 -0.009963681 2 6 0.007678662 -0.004402439 0.016447145 3 6 -0.011111657 0.005805968 0.007209089 4 6 0.004560895 -0.016637800 0.005044616 5 1 0.000051410 -0.002102235 -0.006285077 6 1 0.000027518 -0.000895453 -0.003802986 7 6 -0.000177122 -0.001821492 -0.010820724 8 1 -0.001242261 -0.010301200 0.011176209 9 6 0.006751475 -0.001161160 -0.009182094 10 1 -0.009258197 0.003507809 0.007829224 11 1 0.005325336 0.002842698 -0.004518529 12 1 -0.000660910 -0.003442356 -0.005459244 13 6 0.007878005 -0.006245273 -0.004073278 14 1 0.000519000 0.001053690 -0.002594515 15 1 0.001775550 0.002929767 0.002408726 16 6 -0.000795592 0.001655136 -0.012895778 17 1 0.003058961 0.002184692 0.002790726 18 1 0.001334049 -0.003699974 0.000840014 19 6 0.001184008 0.012697665 0.010581649 20 6 0.001753752 -0.002933653 0.010774708 21 8 -0.004057648 -0.000606403 0.007922653 22 8 -0.000890733 0.006018962 -0.005780045 23 8 -0.000530208 -0.005538836 -0.007648808 ------------------------------------------------------------------- Cartesian Forces: Max 0.021091888 RMS 0.007012843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011614944 RMS 0.003116025 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04938 -0.00422 0.00207 0.00414 0.00514 Eigenvalues --- 0.00850 0.01095 0.01430 0.01646 0.01813 Eigenvalues --- 0.02155 0.02477 0.02791 0.03115 0.03146 Eigenvalues --- 0.03264 0.03560 0.03762 0.03899 0.03973 Eigenvalues --- 0.04083 0.04293 0.04441 0.04749 0.05281 Eigenvalues --- 0.05672 0.06013 0.06522 0.06747 0.07621 Eigenvalues --- 0.08510 0.08749 0.09255 0.09869 0.10203 Eigenvalues --- 0.10998 0.12725 0.14777 0.15448 0.17567 Eigenvalues --- 0.18729 0.19939 0.20697 0.21081 0.23550 Eigenvalues --- 0.24350 0.25536 0.32041 0.38436 0.38930 Eigenvalues --- 0.39051 0.39080 0.39126 0.39250 0.39296 Eigenvalues --- 0.39466 0.39592 0.39802 0.41138 0.43846 Eigenvalues --- 0.60120 0.61879 0.69743 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.61563 -0.57708 -0.17450 -0.12779 -0.12202 D33 D6 D72 R7 D20 1 -0.11149 0.10964 0.09869 0.09668 -0.08987 RFO step: Lambda0=8.891659156D-04 Lambda=-2.42465731D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.06128351 RMS(Int)= 0.00158831 Iteration 2 RMS(Cart)= 0.00209100 RMS(Int)= 0.00067272 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00067272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61308 0.00956 0.00000 0.00173 0.00197 2.61505 R2 2.69717 -0.01161 0.00000 -0.03394 -0.03438 2.66279 R3 2.05105 0.00084 0.00000 0.00164 0.00164 2.05269 R4 4.54165 -0.00967 0.00000 0.17198 0.17185 4.71350 R5 2.05441 0.00139 0.00000 0.00019 0.00019 2.05460 R6 2.88070 -0.00042 0.00000 -0.01522 -0.01475 2.86595 R7 2.63482 0.00548 0.00000 0.00077 0.00013 2.63496 R8 4.39971 -0.00752 0.00000 -0.15443 -0.15454 4.24517 R9 2.05418 0.00129 0.00000 0.00072 0.00072 2.05491 R10 2.85956 0.00294 0.00000 0.00555 0.00574 2.86530 R11 2.05246 0.00099 0.00000 0.00148 0.00148 2.05394 R12 2.04515 0.00129 0.00000 -0.00057 -0.00057 2.04458 R13 2.62533 0.00607 0.00000 -0.00553 -0.00549 2.61984 R14 2.79845 -0.00231 0.00000 -0.01191 -0.01133 2.78712 R15 2.04712 0.00129 0.00000 -0.00019 -0.00019 2.04693 R16 2.83575 -0.00042 0.00000 0.05280 0.05238 2.88813 R17 2.06140 0.00148 0.00000 0.00205 0.00205 2.06345 R18 2.06927 0.00144 0.00000 0.00304 0.00304 2.07231 R19 2.92493 0.00047 0.00000 0.00213 0.00279 2.92771 R20 2.06536 0.00154 0.00000 0.00201 0.00201 2.06737 R21 2.06704 0.00160 0.00000 0.00403 0.00403 2.07107 R22 2.64821 -0.00113 0.00000 -0.00685 -0.00736 2.64085 R23 2.27846 -0.00647 0.00000 -0.00807 -0.00807 2.27040 R24 2.65993 -0.00036 0.00000 0.00924 0.00937 2.66930 R25 2.27578 -0.00595 0.00000 -0.00346 -0.00346 2.27232 A1 2.02058 0.00243 0.00000 0.02600 0.02623 2.04681 A2 2.13327 -0.00122 0.00000 -0.01712 -0.01729 2.11598 A3 2.11985 -0.00133 0.00000 -0.01048 -0.01060 2.10924 A4 1.63050 -0.00387 0.00000 -0.05346 -0.05239 1.57811 A5 2.09267 0.00216 0.00000 0.01627 0.01393 2.10660 A6 2.07686 0.00127 0.00000 0.02149 0.01870 2.09556 A7 1.84139 -0.00154 0.00000 -0.00858 -0.00802 1.83337 A8 1.74718 -0.00158 0.00000 -0.04182 -0.04210 1.70508 A9 1.97120 0.00051 0.00000 0.02031 0.01920 1.99041 A10 1.81492 -0.00191 0.00000 -0.01109 -0.01090 1.80402 A11 2.00822 0.00139 0.00000 0.01700 0.01651 2.02473 A12 1.98095 0.00255 0.00000 0.01786 0.01701 1.99796 A13 1.83651 -0.00135 0.00000 -0.03833 -0.03838 1.79812 A14 1.72201 -0.00383 0.00000 0.00129 0.00140 1.72341 A15 2.05031 0.00110 0.00000 -0.00005 -0.00013 2.05018 A16 2.07286 0.00087 0.00000 0.00487 0.00409 2.07695 A17 2.09124 -0.00009 0.00000 -0.00121 -0.00109 2.09015 A18 2.11468 -0.00089 0.00000 -0.00658 -0.00640 2.10828 A19 1.85416 -0.00342 0.00000 -0.03859 -0.03742 1.81675 A20 1.75358 0.00044 0.00000 -0.03181 -0.03261 1.72097 A21 1.72262 -0.00253 0.00000 -0.03516 -0.03458 1.68804 A22 2.07483 0.00288 0.00000 0.03926 0.03800 2.11283 A23 2.08168 0.00233 0.00000 0.02292 0.02010 2.10178 A24 1.90636 -0.00151 0.00000 0.00902 0.00722 1.91358 A25 1.80053 0.00009 0.00000 0.06380 0.06368 1.86421 A26 1.61125 -0.00303 0.00000 -0.03072 -0.03181 1.57943 A27 2.10140 -0.00304 0.00000 -0.08665 -0.08676 2.01463 A28 2.14933 0.00060 0.00000 0.02280 0.02305 2.17238 A29 1.82976 0.00191 0.00000 -0.00294 -0.00173 1.82803 A30 1.97809 0.00220 0.00000 0.02290 0.02026 1.99835 A31 1.98718 -0.00048 0.00000 -0.00965 -0.00947 1.97771 A32 1.83943 0.00025 0.00000 0.00236 0.00243 1.84186 A33 1.91279 0.00058 0.00000 0.01127 0.01079 1.92358 A34 1.88545 -0.00041 0.00000 -0.00359 -0.00367 1.88178 A35 1.93410 0.00091 0.00000 0.00216 0.00246 1.93655 A36 1.90076 -0.00095 0.00000 -0.00274 -0.00278 1.89798 A37 1.96500 0.00020 0.00000 0.00400 0.00370 1.96870 A38 1.89481 0.00095 0.00000 0.00991 0.00987 1.90468 A39 1.89307 -0.00121 0.00000 -0.00825 -0.00812 1.88495 A40 1.94531 0.00031 0.00000 0.00684 0.00676 1.95207 A41 1.90106 0.00080 0.00000 0.00359 0.00374 1.90480 A42 1.86105 -0.00118 0.00000 -0.01779 -0.01779 1.84325 A43 1.90318 -0.00386 0.00000 -0.01080 -0.01147 1.89172 A44 2.25632 0.00466 0.00000 0.00194 0.00228 2.25860 A45 2.12267 -0.00076 0.00000 0.00865 0.00897 2.13164 A46 1.87612 -0.00125 0.00000 0.00367 0.00447 1.88059 A47 2.27832 0.00291 0.00000 0.00731 0.00686 2.28518 A48 2.12652 -0.00163 0.00000 -0.01006 -0.01051 2.11601 A49 1.88701 0.00485 0.00000 0.00885 0.00857 1.89558 D1 -1.09474 -0.00186 0.00000 -0.01018 -0.00972 -1.10446 D2 -3.01593 0.00182 0.00000 0.02943 0.02946 -2.98647 D3 0.71235 -0.00571 0.00000 -0.08574 -0.08641 0.62595 D4 1.90113 -0.00287 0.00000 -0.02307 -0.02264 1.87849 D5 -0.02007 0.00081 0.00000 0.01654 0.01654 -0.00353 D6 -2.57497 -0.00672 0.00000 -0.09863 -0.09933 -2.67429 D7 -0.13471 0.00092 0.00000 0.04269 0.04248 -0.09223 D8 2.90740 -0.00041 0.00000 0.00938 0.00914 2.91654 D9 -3.13179 0.00192 0.00000 0.05611 0.05597 -3.07583 D10 -0.08969 0.00059 0.00000 0.02279 0.02263 -0.06706 D11 -0.60839 -0.00424 0.00000 -0.07897 -0.07818 -0.68657 D12 1.56329 -0.00223 0.00000 -0.06644 -0.06533 1.49796 D13 -2.77325 -0.00436 0.00000 -0.07368 -0.07280 -2.84605 D14 1.52672 -0.00372 0.00000 -0.08330 -0.08314 1.44357 D15 -2.58479 -0.00172 0.00000 -0.07076 -0.07030 -2.65509 D16 -0.63815 -0.00385 0.00000 -0.07801 -0.07776 -0.71591 D17 -2.70730 -0.00434 0.00000 -0.08098 -0.08125 -2.78856 D18 -0.53563 -0.00233 0.00000 -0.06844 -0.06840 -0.60403 D19 1.41102 -0.00446 0.00000 -0.07569 -0.07587 1.33515 D20 -0.39552 0.00590 0.00000 0.06364 0.06386 -0.33166 D21 -2.55788 0.00468 0.00000 0.04494 0.04523 -2.51265 D22 1.70953 0.00621 0.00000 0.06507 0.06535 1.77488 D23 1.34415 0.00076 0.00000 -0.01809 -0.01817 1.32597 D24 -0.81822 -0.00046 0.00000 -0.03679 -0.03680 -0.85502 D25 -2.83399 0.00108 0.00000 -0.01666 -0.01668 -2.85067 D26 -2.98893 -0.00164 0.00000 -0.04260 -0.04304 -3.03197 D27 1.13189 -0.00286 0.00000 -0.06131 -0.06166 1.07023 D28 -0.88388 -0.00133 0.00000 -0.04118 -0.04154 -0.92542 D29 1.12890 0.00019 0.00000 0.02794 0.02793 1.15683 D30 -1.91181 0.00149 0.00000 0.06139 0.06130 -1.85052 D31 3.12790 -0.00197 0.00000 -0.01699 -0.01733 3.11057 D32 0.08718 -0.00067 0.00000 0.01645 0.01604 0.10322 D33 -0.72317 0.00465 0.00000 0.02540 0.02561 -0.69756 D34 2.51929 0.00595 0.00000 0.05885 0.05898 2.57827 D35 -0.40751 -0.00141 0.00000 -0.03911 -0.03969 -0.44720 D36 1.77159 -0.00171 0.00000 -0.01128 -0.01216 1.75943 D37 -2.43627 -0.00226 0.00000 -0.03676 -0.03503 -2.47130 D38 -2.52541 -0.00146 0.00000 -0.03561 -0.03658 -2.56199 D39 -0.34632 -0.00177 0.00000 -0.00779 -0.00905 -0.35536 D40 1.72901 -0.00231 0.00000 -0.03327 -0.03192 1.69709 D41 1.63412 -0.00061 0.00000 -0.02279 -0.02422 1.60990 D42 -2.46997 -0.00091 0.00000 0.00504 0.00331 -2.46665 D43 -0.39464 -0.00146 0.00000 -0.02045 -0.01956 -0.41420 D44 -3.13491 -0.00370 0.00000 -0.04443 -0.04446 3.10381 D45 -1.07173 -0.00430 0.00000 -0.05259 -0.05254 -1.12427 D46 0.97112 -0.00499 0.00000 -0.04899 -0.04911 0.92201 D47 1.23814 -0.00036 0.00000 -0.03813 -0.03818 1.19996 D48 -2.98186 -0.00096 0.00000 -0.04629 -0.04626 -3.02812 D49 -0.93901 -0.00165 0.00000 -0.04269 -0.04283 -0.98184 D50 -0.72097 0.00323 0.00000 0.00665 0.00646 -0.71451 D51 1.34222 0.00262 0.00000 -0.00151 -0.00162 1.34060 D52 -2.89812 0.00193 0.00000 0.00209 0.00181 -2.89631 D53 -0.58024 -0.00048 0.00000 0.04081 0.04142 -0.53881 D54 -2.35477 0.00303 0.00000 0.02510 0.02504 -2.32973 D55 1.63354 -0.00298 0.00000 -0.02756 -0.02717 1.60638 D56 1.43136 -0.00305 0.00000 -0.01071 -0.01112 1.42024 D57 -0.34317 0.00046 0.00000 -0.02641 -0.02751 -0.37068 D58 -2.63805 -0.00555 0.00000 -0.07907 -0.07971 -2.71776 D59 -2.38039 0.00252 0.00000 0.08957 0.09019 -2.29020 D60 2.12826 0.00602 0.00000 0.07386 0.07380 2.20206 D61 -0.16661 0.00002 0.00000 0.02120 0.02160 -0.14501 D62 -1.74423 0.00109 0.00000 0.04784 0.04816 -1.69607 D63 1.32510 0.00154 0.00000 0.06230 0.06273 1.38784 D64 2.54570 0.00602 0.00000 0.10937 0.10933 2.65503 D65 -0.66815 0.00647 0.00000 0.12383 0.12391 -0.54425 D66 0.07729 0.00018 0.00000 0.00144 0.00081 0.07810 D67 -3.13656 0.00063 0.00000 0.01590 0.01539 -3.12117 D68 2.21820 -0.00103 0.00000 -0.00671 -0.00651 2.21169 D69 -0.87482 -0.00189 0.00000 -0.00215 -0.00181 -0.87664 D70 0.20451 -0.00089 0.00000 -0.03738 -0.03737 0.16714 D71 -2.88852 -0.00175 0.00000 -0.03281 -0.03267 -2.92119 D72 -2.18510 -0.00534 0.00000 -0.08562 -0.08643 -2.27153 D73 1.00506 -0.00619 0.00000 -0.08105 -0.08173 0.92333 D74 -0.41536 0.00103 0.00000 0.00728 0.00747 -0.40788 D75 1.71878 0.00263 0.00000 0.02819 0.02829 1.74706 D76 -2.51581 0.00187 0.00000 0.01265 0.01277 -2.50305 D77 -2.62296 0.00056 0.00000 0.00989 0.00996 -2.61300 D78 -0.48883 0.00217 0.00000 0.03080 0.03078 -0.45806 D79 1.55976 0.00141 0.00000 0.01526 0.01525 1.57502 D80 1.58856 0.00112 0.00000 0.01470 0.01471 1.60328 D81 -2.56049 0.00273 0.00000 0.03561 0.03553 -2.52496 D82 -0.51189 0.00196 0.00000 0.02007 0.02001 -0.49189 D83 -0.15999 0.00078 0.00000 0.03801 0.03789 -0.12210 D84 2.93746 0.00175 0.00000 0.03369 0.03344 2.97090 D85 0.05572 -0.00056 0.00000 -0.02230 -0.02239 0.03333 D86 -3.02124 -0.00119 0.00000 -0.03603 -0.03606 -3.05730 Item Value Threshold Converged? Maximum Force 0.011615 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.231497 0.001800 NO RMS Displacement 0.061876 0.001200 NO Predicted change in Energy=-1.204512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471008 -1.273231 0.795926 2 6 0 0.905345 -1.305370 0.935866 3 6 0 -0.224408 1.034264 0.125473 4 6 0 -1.043965 -0.076774 0.320812 5 1 0 -1.069091 -2.173852 0.901198 6 1 0 -2.081251 -0.067041 -0.003672 7 6 0 1.181090 -0.985426 -1.522389 8 1 0 0.397009 -1.591523 -1.956516 9 6 0 1.118440 0.399017 -1.559679 10 1 0 0.520940 0.966929 -2.262365 11 1 0 -0.711336 1.922240 -0.270581 12 1 0 1.419030 -2.237387 1.158532 13 6 0 0.829368 1.233746 1.197285 14 1 0 1.484037 2.086528 1.006274 15 1 0 0.274060 1.437227 2.120757 16 6 0 1.652381 -0.065055 1.387107 17 1 0 2.614160 -0.017068 0.867944 18 1 0 1.896048 -0.184034 2.448994 19 6 0 2.572262 0.857154 -1.448746 20 6 0 2.588522 -1.420128 -1.596148 21 8 0 3.398295 -0.262945 -1.575202 22 8 0 3.073420 -2.520370 -1.611902 23 8 0 3.011895 1.954395 -1.233686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383822 0.000000 3 C 2.415544 2.721575 0.000000 4 C 1.409085 2.384859 1.394359 0.000000 5 H 1.086234 2.157281 3.406942 2.176056 0.000000 6 H 2.164979 3.366890 2.162733 1.086898 2.506374 7 C 2.861265 2.494277 2.961422 3.028845 3.514178 8 H 2.903567 2.950621 3.408166 3.091455 3.264213 9 C 3.297215 3.029536 2.246445 2.904929 4.178620 10 H 3.918599 3.942055 2.502368 3.195473 4.732952 11 H 3.377311 3.806133 1.087409 2.111030 4.275399 12 H 2.152516 1.087248 3.804183 3.381770 2.502200 13 C 2.852542 2.553668 1.516252 2.448478 3.911974 14 H 3.892868 3.441630 2.191314 3.397135 4.967931 15 H 3.107553 3.053576 2.095712 2.696144 4.041197 16 C 2.513556 1.516595 2.514470 2.899552 3.477002 17 H 3.331875 2.141117 3.116734 3.699296 4.268391 18 H 3.085763 2.128013 3.373327 3.631025 3.891927 19 C 4.340344 3.625120 3.214171 4.132875 5.288543 20 C 3.886427 3.042589 4.111034 4.321377 4.492546 21 O 4.649132 3.688755 4.207021 4.833550 5.453592 22 O 4.462730 3.559199 5.150686 5.163274 4.857586 23 O 5.164059 4.446412 3.628721 4.795009 6.185031 6 7 8 9 10 6 H 0.000000 7 C 3.713865 0.000000 8 H 3.504200 1.081944 0.000000 9 C 3.588368 1.386361 2.154110 0.000000 10 H 3.597525 2.189760 2.579646 1.083189 0.000000 11 H 2.430051 3.688200 4.051831 2.707409 2.529492 12 H 4.279379 2.968393 3.341435 3.798638 4.772499 13 C 3.406765 3.527755 4.256235 2.895027 3.483604 14 H 4.285922 3.990340 4.846422 3.092809 3.586790 15 H 3.510486 4.468161 5.080610 3.916180 4.415189 16 C 3.984253 3.087776 3.884054 3.030512 3.957751 17 H 4.775886 2.950440 3.920745 2.881607 3.892127 18 H 4.674202 4.114034 4.861755 4.124813 5.041085 19 C 4.959592 2.309953 3.314449 1.528331 2.209513 20 C 5.116014 1.474881 2.227548 2.339180 3.227504 21 O 5.703815 2.332545 3.304275 2.374063 3.203741 22 O 5.930924 2.438233 2.853890 3.513901 4.370299 23 O 5.615984 3.475305 4.464710 2.471972 2.870214 11 12 13 14 15 11 H 0.000000 12 H 4.887057 0.000000 13 C 2.236610 3.521075 0.000000 14 H 2.544997 4.327084 1.091931 0.000000 15 H 2.631491 3.967320 1.096619 1.768532 0.000000 16 C 3.504915 2.196754 1.549279 2.191502 2.166763 17 H 4.014484 2.538226 2.204196 2.391951 3.026645 18 H 4.316356 2.471659 2.171332 2.721515 2.316694 19 C 3.647533 4.207615 3.190765 2.953425 4.284807 20 C 4.880330 3.102238 4.235674 4.504345 5.228441 21 O 4.833854 3.910142 4.065237 3.981009 5.129478 22 O 5.988348 3.239195 5.198142 5.532133 6.118148 23 O 3.845914 5.082417 3.345502 2.714633 4.360676 16 17 18 19 20 16 C 0.000000 17 H 1.094007 0.000000 18 H 1.095963 1.744500 0.000000 19 C 3.120691 2.476504 4.090686 0.000000 20 C 3.407696 2.835662 4.286096 2.282105 0.000000 21 O 3.444220 2.577651 4.296175 1.397478 1.412530 22 O 4.128193 3.553460 4.830688 3.418399 1.202459 23 O 3.577012 2.908902 4.402286 1.201443 3.420237 21 22 23 21 O 0.000000 22 O 2.280977 0.000000 23 O 2.276518 4.491141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.043537 -1.469205 -0.087761 2 6 0 -1.052449 -1.254711 0.853888 3 6 0 -1.822599 0.864711 -0.669888 4 6 0 -2.396842 -0.382567 -0.912330 5 1 0 -2.425283 -2.466522 -0.286596 6 1 0 -3.008534 -0.551515 -1.794733 7 6 0 0.601003 -0.812125 -0.960397 8 1 0 0.353588 -1.536735 -1.724811 9 6 0 0.348317 0.538262 -1.146410 10 1 0 0.216840 1.009927 -2.112611 11 1 0 -2.106455 1.661331 -1.353467 12 1 0 -0.635384 -2.084245 1.419606 13 6 0 -1.685682 1.218572 0.798123 14 1 0 -1.200073 2.181891 0.966986 15 1 0 -2.711204 1.288189 1.180263 16 6 0 -0.948027 0.085913 1.555233 17 1 0 0.107277 0.324598 1.717138 18 1 0 -1.383190 -0.020342 2.555471 19 6 0 1.337032 1.249613 -0.223255 20 6 0 1.811790 -0.980829 -0.135288 21 8 0 2.239662 0.303159 0.269117 22 8 0 2.378629 -1.973370 0.238158 23 8 0 1.369007 2.401164 0.117882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2263835 0.7998339 0.6246168 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 805.0695459409 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= 215 RedAO= T EigKep= 1.00D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.002757 -0.003858 -0.004118 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.658868329 A.U. after 13 cycles NFock= 13 Conv=0.99D-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 -0.003371737 0.005708880 -0.003408079 2 6 0.002327349 -0.002034704 0.011088370 3 6 -0.006260768 0.004734714 0.005428994 4 6 -0.001404542 -0.003359846 0.001125525 5 1 0.000484002 -0.001566419 -0.004668725 6 1 0.000255150 -0.000723021 -0.002757796 7 6 0.001832711 -0.001561741 -0.009849124 8 1 0.000342325 -0.008044990 0.008837921 9 6 0.016362660 0.005538743 -0.006684558 10 1 -0.006386651 0.001456934 0.005541636 11 1 0.004142856 0.001966971 -0.002482284 12 1 -0.001491083 -0.002682826 -0.004072403 13 6 0.004285075 -0.004740208 -0.001365198 14 1 -0.000011361 0.000031969 -0.002179959 15 1 0.001782793 0.002493136 0.001354905 16 6 0.000385555 0.000963813 -0.008378502 17 1 0.002062538 0.001412865 0.002178652 18 1 0.000462509 -0.002204204 0.000558971 19 6 -0.012105708 -0.000315970 0.005468203 20 6 -0.000524845 -0.000206836 0.008360636 21 8 -0.004480281 0.001387580 0.006537817 22 8 0.000087099 0.002254245 -0.004613807 23 8 0.001224355 -0.000509086 -0.006021195 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362660 RMS 0.004761384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012066285 RMS 0.002221590 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04970 -0.00095 0.00149 0.00422 0.00522 Eigenvalues --- 0.00793 0.01104 0.01428 0.01726 0.01824 Eigenvalues --- 0.02132 0.02467 0.02783 0.03066 0.03117 Eigenvalues --- 0.03253 0.03534 0.03749 0.03873 0.03929 Eigenvalues --- 0.04071 0.04258 0.04427 0.04742 0.05256 Eigenvalues --- 0.05641 0.05987 0.06535 0.06756 0.07686 Eigenvalues --- 0.08448 0.08862 0.09211 0.09990 0.10326 Eigenvalues --- 0.10932 0.13131 0.14858 0.15402 0.17586 Eigenvalues --- 0.18636 0.20117 0.20670 0.21089 0.23533 Eigenvalues --- 0.24308 0.25523 0.31993 0.38436 0.38929 Eigenvalues --- 0.39050 0.39079 0.39125 0.39244 0.39296 Eigenvalues --- 0.39465 0.39588 0.39801 0.41103 0.43815 Eigenvalues --- 0.60118 0.61891 0.69539 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.61014 0.58266 0.17991 0.12918 0.12517 D6 D33 D72 R7 D20 1 -0.11342 0.11161 -0.10389 -0.09557 0.09217 RFO step: Lambda0=1.131555489D-04 Lambda=-1.82497793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.05910983 RMS(Int)= 0.00241986 Iteration 2 RMS(Cart)= 0.00355575 RMS(Int)= 0.00041944 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00041942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61505 0.00397 0.00000 0.01213 0.01261 2.62766 R2 2.66279 -0.00004 0.00000 0.00657 0.00736 2.67014 R3 2.05269 0.00058 0.00000 0.00079 0.00079 2.05347 R4 4.71350 -0.00556 0.00000 -0.21918 -0.21945 4.49405 R5 2.05460 0.00076 0.00000 0.00056 0.00056 2.05517 R6 2.86595 0.00103 0.00000 0.00287 0.00227 2.86822 R7 2.63496 0.00360 0.00000 -0.00782 -0.00756 2.62740 R8 4.24517 -0.00365 0.00000 0.14673 0.14664 4.39181 R9 2.05491 0.00065 0.00000 -0.00037 -0.00037 2.05453 R10 2.86530 0.00208 0.00000 -0.00095 -0.00068 2.86462 R11 2.05394 0.00057 0.00000 0.00079 0.00079 2.05473 R12 2.04458 0.00071 0.00000 -0.00161 -0.00161 2.04296 R13 2.61984 0.00624 0.00000 0.00791 0.00746 2.62731 R14 2.78712 -0.00361 0.00000 0.00891 0.00885 2.79597 R15 2.04693 0.00070 0.00000 -0.00146 -0.00146 2.04547 R16 2.88813 -0.01207 0.00000 -0.05965 -0.05983 2.82829 R17 2.06345 0.00040 0.00000 0.00043 0.00043 2.06388 R18 2.07231 0.00070 0.00000 0.00238 0.00238 2.07469 R19 2.92771 0.00088 0.00000 0.00046 0.00002 2.92773 R20 2.06737 0.00085 0.00000 0.00191 0.00191 2.06928 R21 2.07107 0.00088 0.00000 0.00113 0.00113 2.07220 R22 2.64085 -0.00262 0.00000 0.00471 0.00499 2.64584 R23 2.27040 -0.00109 0.00000 0.00559 0.00559 2.27599 R24 2.66930 -0.00118 0.00000 -0.01415 -0.01380 2.65550 R25 2.27232 -0.00197 0.00000 0.00223 0.00223 2.27455 A1 2.04681 0.00062 0.00000 0.00543 0.00550 2.05231 A2 2.11598 -0.00059 0.00000 -0.00729 -0.00752 2.10845 A3 2.10924 -0.00012 0.00000 -0.00287 -0.00318 2.10607 A4 1.57811 -0.00199 0.00000 0.02461 0.02453 1.60264 A5 2.10660 0.00049 0.00000 -0.00720 -0.00677 2.09983 A6 2.09556 0.00085 0.00000 0.00087 0.00052 2.09608 A7 1.83337 -0.00122 0.00000 -0.02782 -0.02771 1.80566 A8 1.70508 -0.00115 0.00000 0.00274 0.00278 1.70786 A9 1.99041 0.00064 0.00000 0.00613 0.00600 1.99641 A10 1.80402 -0.00144 0.00000 -0.03461 -0.03496 1.76905 A11 2.02473 0.00073 0.00000 0.01877 0.01861 2.04333 A12 1.99796 0.00152 0.00000 0.02073 0.01957 2.01753 A13 1.79812 -0.00095 0.00000 0.00427 0.00455 1.80267 A14 1.72341 -0.00206 0.00000 -0.03871 -0.03800 1.68542 A15 2.05018 0.00071 0.00000 0.00570 0.00442 2.05460 A16 2.07695 0.00010 0.00000 -0.00165 -0.00176 2.07519 A17 2.09015 0.00018 0.00000 -0.00055 -0.00060 2.08955 A18 2.10828 -0.00042 0.00000 -0.00059 -0.00069 2.10759 A19 1.81675 -0.00302 0.00000 -0.04355 -0.04490 1.77185 A20 1.72097 0.00083 0.00000 0.05681 0.05660 1.77757 A21 1.68804 -0.00167 0.00000 -0.02506 -0.02438 1.66366 A22 2.11283 0.00276 0.00000 0.02584 0.02639 2.13921 A23 2.10178 0.00113 0.00000 -0.00636 -0.00719 2.09459 A24 1.91358 -0.00167 0.00000 -0.01110 -0.01097 1.90261 A25 1.86421 -0.00010 0.00000 -0.03344 -0.03352 1.83070 A26 1.57943 -0.00150 0.00000 -0.02117 -0.02054 1.55889 A27 2.01463 -0.00235 0.00000 0.00238 0.00264 2.01727 A28 2.17238 0.00044 0.00000 0.01761 0.01642 2.18880 A29 1.82803 0.00175 0.00000 0.01521 0.01489 1.84292 A30 1.99835 0.00067 0.00000 0.00898 0.00858 2.00692 A31 1.97771 -0.00070 0.00000 -0.00781 -0.00812 1.96958 A32 1.84186 0.00049 0.00000 0.00044 0.00035 1.84221 A33 1.92358 0.00041 0.00000 0.00963 0.01024 1.93382 A34 1.88178 -0.00035 0.00000 -0.00330 -0.00322 1.87856 A35 1.93655 0.00062 0.00000 0.00161 0.00136 1.93791 A36 1.89798 -0.00051 0.00000 -0.00079 -0.00087 1.89711 A37 1.96870 0.00088 0.00000 0.00172 0.00160 1.97029 A38 1.90468 0.00045 0.00000 0.00181 0.00196 1.90664 A39 1.88495 -0.00094 0.00000 0.00004 -0.00004 1.88492 A40 1.95207 -0.00026 0.00000 -0.00148 -0.00156 1.95051 A41 1.90480 0.00040 0.00000 0.00349 0.00364 1.90844 A42 1.84325 -0.00067 0.00000 -0.00605 -0.00607 1.83718 A43 1.89172 -0.00048 0.00000 0.00778 0.00679 1.89851 A44 2.25860 0.00206 0.00000 0.00250 0.00282 2.26142 A45 2.13164 -0.00154 0.00000 -0.00898 -0.00866 2.12299 A46 1.88059 -0.00267 0.00000 -0.00528 -0.00600 1.87459 A47 2.28518 0.00270 0.00000 -0.00079 -0.00042 2.28476 A48 2.11601 0.00000 0.00000 0.00643 0.00677 2.12278 A49 1.89558 0.00320 0.00000 0.00361 0.00303 1.89861 D1 -1.10446 -0.00156 0.00000 -0.02682 -0.02686 -1.13132 D2 -2.98647 0.00103 0.00000 -0.00797 -0.00811 -2.99458 D3 0.62595 -0.00398 0.00000 -0.00909 -0.00907 0.61687 D4 1.87849 -0.00228 0.00000 -0.06043 -0.06030 1.81819 D5 -0.00353 0.00031 0.00000 -0.04158 -0.04155 -0.04508 D6 -2.67429 -0.00469 0.00000 -0.04270 -0.04252 -2.71681 D7 -0.09223 0.00084 0.00000 -0.01376 -0.01349 -0.10572 D8 2.91654 -0.00040 0.00000 -0.03738 -0.03718 2.87936 D9 -3.07583 0.00159 0.00000 0.02014 0.02033 -3.05550 D10 -0.06706 0.00036 0.00000 -0.00348 -0.00337 -0.07042 D11 -0.68657 -0.00301 0.00000 -0.05698 -0.05634 -0.74291 D12 1.49796 -0.00075 0.00000 -0.02100 -0.02147 1.47649 D13 -2.84605 -0.00265 0.00000 -0.02713 -0.02819 -2.87424 D14 1.44357 -0.00335 0.00000 -0.06155 -0.06082 1.38276 D15 -2.65509 -0.00109 0.00000 -0.02557 -0.02594 -2.68103 D16 -0.71591 -0.00300 0.00000 -0.03170 -0.03266 -0.74857 D17 -2.78856 -0.00345 0.00000 -0.06206 -0.06132 -2.84988 D18 -0.60403 -0.00118 0.00000 -0.02608 -0.02645 -0.63048 D19 1.33515 -0.00309 0.00000 -0.03221 -0.03317 1.30197 D20 -0.33166 0.00318 0.00000 0.00423 0.00411 -0.32755 D21 -2.51265 0.00254 0.00000 0.00355 0.00351 -2.50914 D22 1.77488 0.00359 0.00000 0.00972 0.00966 1.78455 D23 1.32597 0.00032 0.00000 0.03482 0.03463 1.36060 D24 -0.85502 -0.00032 0.00000 0.03413 0.03402 -0.82099 D25 -2.85067 0.00073 0.00000 0.04030 0.04018 -2.81049 D26 -3.03197 -0.00147 0.00000 0.00650 0.00639 -3.02558 D27 1.07023 -0.00211 0.00000 0.00581 0.00578 1.07601 D28 -0.92542 -0.00106 0.00000 0.01198 0.01194 -0.91349 D29 1.15683 0.00013 0.00000 -0.01976 -0.01963 1.13720 D30 -1.85052 0.00133 0.00000 0.00411 0.00431 -1.84621 D31 3.11057 -0.00158 0.00000 -0.02765 -0.02793 3.08263 D32 0.10322 -0.00038 0.00000 -0.00377 -0.00399 0.09923 D33 -0.69756 0.00273 0.00000 0.03617 0.03643 -0.66114 D34 2.57827 0.00393 0.00000 0.06004 0.06037 2.63864 D35 -0.44720 -0.00183 0.00000 -0.05283 -0.05288 -0.50008 D36 1.75943 -0.00196 0.00000 -0.04988 -0.04967 1.70975 D37 -2.47130 -0.00261 0.00000 -0.05050 -0.05033 -2.52163 D38 -2.56199 -0.00164 0.00000 -0.06109 -0.06095 -2.62294 D39 -0.35536 -0.00177 0.00000 -0.05813 -0.05774 -0.41311 D40 1.69709 -0.00242 0.00000 -0.05876 -0.05839 1.63870 D41 1.60990 -0.00135 0.00000 -0.05455 -0.05364 1.55626 D42 -2.46665 -0.00148 0.00000 -0.05160 -0.05044 -2.51709 D43 -0.41420 -0.00213 0.00000 -0.05223 -0.05109 -0.46529 D44 3.10381 -0.00253 0.00000 -0.03214 -0.03250 3.07132 D45 -1.12427 -0.00302 0.00000 -0.04011 -0.04053 -1.16480 D46 0.92201 -0.00314 0.00000 -0.03596 -0.03617 0.88584 D47 1.19996 -0.00027 0.00000 0.02153 0.02199 1.22195 D48 -3.02812 -0.00075 0.00000 0.01356 0.01395 -3.01417 D49 -0.98184 -0.00088 0.00000 0.01771 0.01831 -0.96353 D50 -0.71451 0.00186 0.00000 0.03800 0.03802 -0.67648 D51 1.34060 0.00137 0.00000 0.03004 0.02998 1.37058 D52 -2.89631 0.00125 0.00000 0.03419 0.03435 -2.86196 D53 -0.53881 0.00021 0.00000 0.02902 0.02938 -0.50943 D54 -2.32973 0.00203 0.00000 0.07414 0.07469 -2.25504 D55 1.60638 -0.00164 0.00000 0.02284 0.02313 1.62951 D56 1.42024 -0.00180 0.00000 0.02622 0.02672 1.44696 D57 -0.37068 0.00002 0.00000 0.07133 0.07202 -0.29866 D58 -2.71776 -0.00365 0.00000 0.02003 0.02047 -2.69729 D59 -2.29020 0.00206 0.00000 0.03645 0.03662 -2.25358 D60 2.20206 0.00388 0.00000 0.08156 0.08193 2.28399 D61 -0.14501 0.00021 0.00000 0.03026 0.03037 -0.11465 D62 -1.69607 0.00002 0.00000 -0.04243 -0.04227 -1.73834 D63 1.38784 0.00072 0.00000 -0.03473 -0.03464 1.35320 D64 2.65503 0.00441 0.00000 0.02935 0.02958 2.68461 D65 -0.54425 0.00511 0.00000 0.03706 0.03722 -0.50703 D66 0.07810 -0.00005 0.00000 0.00699 0.00721 0.08531 D67 -3.12117 0.00065 0.00000 0.01469 0.01484 -3.10633 D68 2.21169 -0.00110 0.00000 -0.08962 -0.08993 2.12176 D69 -0.87664 -0.00204 0.00000 -0.11765 -0.11793 -0.99456 D70 0.16714 -0.00088 0.00000 -0.05990 -0.05999 0.10715 D71 -2.92119 -0.00183 0.00000 -0.08793 -0.08798 -3.00917 D72 -2.27153 -0.00393 0.00000 -0.10935 -0.10901 -2.38054 D73 0.92333 -0.00487 0.00000 -0.13738 -0.13700 0.78632 D74 -0.40788 0.00049 0.00000 0.02186 0.02163 -0.38625 D75 1.74706 0.00155 0.00000 0.02443 0.02424 1.77130 D76 -2.50305 0.00083 0.00000 0.01830 0.01813 -2.48492 D77 -2.61300 0.00064 0.00000 0.02364 0.02354 -2.58947 D78 -0.45806 0.00170 0.00000 0.02621 0.02614 -0.43191 D79 1.57502 0.00098 0.00000 0.02009 0.02003 1.59505 D80 1.60328 0.00101 0.00000 0.02722 0.02722 1.63049 D81 -2.52496 0.00207 0.00000 0.02979 0.02982 -2.49514 D82 -0.49189 0.00135 0.00000 0.02366 0.02372 -0.46817 D83 -0.12210 0.00074 0.00000 0.06640 0.06666 -0.05543 D84 2.97090 0.00174 0.00000 0.09234 0.09238 3.06328 D85 0.03333 -0.00085 0.00000 -0.04873 -0.04830 -0.01498 D86 -3.05730 -0.00159 0.00000 -0.05531 -0.05485 -3.11215 Item Value Threshold Converged? Maximum Force 0.012066 0.000450 NO RMS Force 0.002222 0.000300 NO Maximum Displacement 0.351211 0.001800 NO RMS Displacement 0.060498 0.001200 NO Predicted change in Energy=-7.761951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487180 -1.267018 0.750435 2 6 0 0.897164 -1.312816 0.872801 3 6 0 -0.251632 1.066355 0.177438 4 6 0 -1.066727 -0.050125 0.326404 5 1 0 -1.080597 -2.175986 0.799884 6 1 0 -2.098608 -0.034912 -0.016002 7 6 0 1.190581 -0.987526 -1.464650 8 1 0 0.428575 -1.638202 -1.870508 9 6 0 1.126236 0.397261 -1.570414 10 1 0 0.496373 0.945027 -2.259504 11 1 0 -0.717341 1.971681 -0.204045 12 1 0 1.400498 -2.258146 1.061920 13 6 0 0.844462 1.219888 1.213260 14 1 0 1.499829 2.070603 1.014297 15 1 0 0.327546 1.413115 2.162364 16 6 0 1.659948 -0.090332 1.349669 17 1 0 2.615346 -0.030981 0.817922 18 1 0 1.924668 -0.245502 2.402423 19 6 0 2.543331 0.872774 -1.494605 20 6 0 2.609288 -1.407027 -1.484528 21 8 0 3.392578 -0.240368 -1.490027 22 8 0 3.108010 -2.501929 -1.449711 23 8 0 2.972897 1.995460 -1.419539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390497 0.000000 3 C 2.414216 2.731980 0.000000 4 C 1.412978 2.397876 1.390359 0.000000 5 H 1.086651 2.159147 3.404026 2.177995 0.000000 6 H 2.168458 3.376043 2.159058 1.087314 2.507232 7 C 2.792777 2.378148 2.999143 3.030188 3.420351 8 H 2.801022 2.801999 3.459970 3.095858 3.114130 9 C 3.280133 2.991010 2.324046 2.933796 4.136426 10 H 3.862674 3.881988 2.552042 3.181278 4.646226 11 H 3.384254 3.814990 1.087212 2.119232 4.282869 12 H 2.154689 1.087547 3.816300 3.391687 2.496246 13 C 2.858702 2.556028 1.515890 2.460099 3.925390 14 H 3.893269 3.439586 2.185511 3.399690 4.973739 15 H 3.136947 3.068899 2.096574 2.730534 4.089115 16 C 2.520681 1.517798 2.523130 2.912635 3.487521 17 H 3.340361 2.144356 3.135910 3.714784 4.273332 18 H 3.096704 2.129476 3.377545 3.646433 3.914909 19 C 4.336233 3.618188 3.262670 4.147328 5.262363 20 C 3.821358 2.915003 4.130933 4.316682 4.407390 21 O 4.596325 3.600027 4.215238 4.818819 5.385128 22 O 4.392157 3.419926 5.164054 5.156972 4.765642 23 O 5.227303 4.528597 3.716337 4.852968 6.225562 6 7 8 9 10 6 H 0.000000 7 C 3.718175 0.000000 8 H 3.520850 1.081090 0.000000 9 C 3.605910 1.390310 2.172533 0.000000 10 H 3.567564 2.201926 2.613233 1.082414 0.000000 11 H 2.443292 3.739813 4.137811 2.782901 2.598467 12 H 4.283506 2.835859 3.150889 3.749078 4.702086 13 C 3.427429 3.487646 4.225076 2.916324 3.500972 14 H 4.294584 3.948793 4.819224 3.101672 3.604388 15 H 3.567672 4.434314 5.058142 3.950126 4.449778 16 C 3.999359 2.990929 3.779117 3.008236 3.930904 17 H 4.787151 2.855709 3.820051 2.846927 3.861761 18 H 4.698923 4.005464 4.736650 4.102935 5.019059 19 C 4.955579 2.300336 3.304315 1.496669 2.186396 20 C 5.118941 1.479562 2.226642 2.337152 3.255327 21 O 5.689296 2.325442 3.299094 2.355704 3.222617 22 O 5.937219 2.443394 2.846483 3.513873 4.399763 23 O 5.640257 3.475183 4.458751 2.446868 2.818178 11 12 13 14 15 11 H 0.000000 12 H 4.896871 0.000000 13 C 2.239013 3.525450 0.000000 14 H 2.531795 4.330150 1.092157 0.000000 15 H 2.646446 3.979995 1.097879 1.767653 0.000000 16 C 3.509620 2.202165 1.549290 2.192659 2.167054 17 H 4.020184 2.548657 2.203859 2.387383 3.021088 18 H 4.323169 2.474356 2.174471 2.733446 2.315046 19 C 3.674932 4.200541 3.215459 2.969559 4.309884 20 C 4.911392 2.944482 4.158527 4.423679 5.143867 21 O 4.841317 3.814740 3.991616 3.898041 5.046622 22 O 6.016493 3.046854 5.105583 5.437429 6.008797 23 O 3.885338 5.169453 3.473238 2.845898 4.490773 16 17 18 19 20 16 C 0.000000 17 H 1.095018 0.000000 18 H 1.096561 1.741752 0.000000 19 C 3.130150 2.483897 4.101234 0.000000 20 C 3.266130 2.682315 4.114151 2.280778 0.000000 21 O 3.329924 2.444292 4.160043 1.400117 1.405228 22 O 3.968528 3.389759 4.618517 3.421915 1.203639 23 O 3.707139 3.039826 4.552812 1.204403 3.422478 21 22 23 21 O 0.000000 22 O 2.279750 0.000000 23 O 2.275968 4.499520 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.063727 -1.407083 -0.185505 2 6 0 -1.027728 -1.293067 0.734923 3 6 0 -1.862050 0.971656 -0.545175 4 6 0 -2.443774 -0.243021 -0.890508 5 1 0 -2.439138 -2.382517 -0.482836 6 1 0 -3.065329 -0.329361 -1.778464 7 6 0 0.538324 -0.773607 -0.977744 8 1 0 0.261271 -1.482206 -1.745783 9 6 0 0.357459 0.597138 -1.123710 10 1 0 0.186354 1.110871 -2.060952 11 1 0 -2.133377 1.838059 -1.143304 12 1 0 -0.607537 -2.181205 1.201193 13 6 0 -1.621463 1.184882 0.936234 14 1 0 -1.100552 2.120493 1.150925 15 1 0 -2.619029 1.247858 1.390365 16 6 0 -0.871184 -0.023080 1.551219 17 1 0 0.194364 0.188323 1.688987 18 1 0 -1.259449 -0.217501 2.558143 19 6 0 1.374689 1.234554 -0.229862 20 6 0 1.737315 -1.015624 -0.145306 21 8 0 2.202213 0.234956 0.295814 22 8 0 2.265514 -2.041750 0.196480 23 8 0 1.516680 2.393130 0.066997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238526 0.8114990 0.6276486 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.0903265153 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= 215 RedAO= T EigKep= 9.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999587 -0.023233 -0.008232 0.014759 Ang= -3.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.665629235 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284758 0.006682222 -0.002695255 2 6 -0.001781404 -0.000741363 0.008735456 3 6 -0.005082668 0.002801853 0.007308963 4 6 0.000939435 -0.004452120 0.000059794 5 1 0.000308904 -0.000751420 -0.003433411 6 1 0.000365465 -0.000553720 -0.001830245 7 6 0.001428326 -0.000648580 -0.008087991 8 1 0.000174006 -0.005458118 0.006860117 9 6 0.006657623 -0.001858423 -0.009315062 10 1 -0.006275199 0.000684927 0.005696609 11 1 0.003601268 0.001451487 -0.002395265 12 1 -0.001396266 -0.001900547 -0.003731237 13 6 0.002429770 -0.004057330 -0.001268485 14 1 0.000063385 0.000135649 -0.001692792 15 1 0.001739021 0.002304388 0.000774851 16 6 0.001245729 0.000403847 -0.005756045 17 1 0.000776648 0.001239035 0.002659952 18 1 -0.000347107 -0.001456188 0.000292700 19 6 -0.002496903 0.007135904 0.005297970 20 6 0.000413796 -0.000283842 0.005561561 21 8 -0.001443903 -0.000320177 0.004390711 22 8 -0.001082270 0.003806603 -0.003394275 23 8 0.000047101 -0.004164088 -0.004038619 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315062 RMS 0.003669053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004119018 RMS 0.001505831 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04983 -0.00178 0.00318 0.00460 0.00687 Eigenvalues --- 0.00836 0.01111 0.01437 0.01772 0.01834 Eigenvalues --- 0.02140 0.02458 0.02792 0.03038 0.03101 Eigenvalues --- 0.03249 0.03523 0.03746 0.03861 0.03916 Eigenvalues --- 0.04064 0.04246 0.04407 0.04746 0.05256 Eigenvalues --- 0.05630 0.05987 0.06531 0.06782 0.07671 Eigenvalues --- 0.08430 0.08858 0.09203 0.09967 0.10402 Eigenvalues --- 0.10863 0.13312 0.14894 0.15373 0.17591 Eigenvalues --- 0.18586 0.20136 0.20694 0.21109 0.23512 Eigenvalues --- 0.24296 0.25522 0.31950 0.38437 0.38927 Eigenvalues --- 0.39051 0.39078 0.39123 0.39241 0.39296 Eigenvalues --- 0.39468 0.39588 0.39801 0.41080 0.43763 Eigenvalues --- 0.60115 0.62004 0.69590 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.62148 0.56434 0.17949 0.13378 0.13180 D6 D33 D72 R7 D20 1 -0.11467 0.11462 -0.11164 -0.09510 0.09137 RFO step: Lambda0=2.812335416D-07 Lambda=-1.12102772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.06357722 RMS(Int)= 0.00147429 Iteration 2 RMS(Cart)= 0.00188534 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00050557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62766 -0.00032 0.00000 -0.00991 -0.00968 2.61798 R2 2.67014 -0.00302 0.00000 0.01828 0.01801 2.68815 R3 2.05347 0.00030 0.00000 0.00021 0.00021 2.05368 R4 4.49405 -0.00248 0.00000 0.18355 0.18335 4.67740 R5 2.05517 0.00035 0.00000 -0.00001 -0.00001 2.05516 R6 2.86822 0.00071 0.00000 -0.00329 -0.00304 2.86519 R7 2.62740 0.00133 0.00000 0.00615 0.00565 2.63305 R8 4.39181 -0.00203 0.00000 -0.17992 -0.18006 4.21175 R9 2.05453 0.00051 0.00000 0.00037 0.00037 2.05490 R10 2.86462 0.00096 0.00000 0.00248 0.00274 2.86735 R11 2.05473 0.00022 0.00000 0.00006 0.00006 2.05479 R12 2.04296 0.00059 0.00000 -0.00117 -0.00117 2.04180 R13 2.62731 0.00193 0.00000 -0.00064 -0.00090 2.62640 R14 2.79597 -0.00201 0.00000 -0.02131 -0.02097 2.77499 R15 2.04547 0.00037 0.00000 0.00082 0.00082 2.04629 R16 2.82829 -0.00203 0.00000 -0.03896 -0.03933 2.78897 R17 2.06388 0.00045 0.00000 0.00026 0.00026 2.06413 R18 2.07469 0.00026 0.00000 -0.00010 -0.00010 2.07460 R19 2.92773 -0.00008 0.00000 0.00187 0.00253 2.93027 R20 2.06928 -0.00055 0.00000 -0.00013 -0.00013 2.06916 R21 2.07220 0.00040 0.00000 0.00153 0.00153 2.07373 R22 2.64584 -0.00076 0.00000 -0.01343 -0.01358 2.63225 R23 2.27599 -0.00412 0.00000 0.00162 0.00162 2.27762 R24 2.65550 -0.00075 0.00000 0.01177 0.01204 2.66754 R25 2.27455 -0.00401 0.00000 -0.00145 -0.00145 2.27310 A1 2.05231 0.00103 0.00000 0.00224 0.00266 2.05497 A2 2.10845 -0.00060 0.00000 -0.00024 -0.00044 2.10801 A3 2.10607 -0.00051 0.00000 -0.00079 -0.00108 2.10499 A4 1.60264 -0.00205 0.00000 -0.04316 -0.04255 1.56008 A5 2.09983 0.00036 0.00000 0.00679 0.00551 2.10534 A6 2.09608 0.00065 0.00000 0.01640 0.01524 2.11132 A7 1.80566 -0.00122 0.00000 -0.00274 -0.00228 1.80338 A8 1.70786 0.00026 0.00000 -0.02200 -0.02255 1.68531 A9 1.99641 0.00038 0.00000 0.00786 0.00758 2.00399 A10 1.76905 -0.00217 0.00000 -0.00565 -0.00613 1.76292 A11 2.04333 0.00091 0.00000 -0.00324 -0.00348 2.03985 A12 2.01753 0.00099 0.00000 0.00605 0.00566 2.02318 A13 1.80267 -0.00127 0.00000 -0.03149 -0.03133 1.77134 A14 1.68542 0.00012 0.00000 0.03816 0.03808 1.72350 A15 2.05460 0.00010 0.00000 -0.00246 -0.00185 2.05276 A16 2.07519 0.00021 0.00000 0.00071 0.00043 2.07562 A17 2.08955 -0.00005 0.00000 -0.00259 -0.00254 2.08701 A18 2.10759 -0.00027 0.00000 -0.00040 -0.00033 2.10727 A19 1.77185 -0.00255 0.00000 -0.03916 -0.03841 1.73344 A20 1.77757 0.00015 0.00000 -0.03081 -0.03214 1.74543 A21 1.66366 -0.00040 0.00000 0.00201 0.00313 1.66679 A22 2.13921 0.00200 0.00000 0.03084 0.03030 2.16952 A23 2.09459 0.00078 0.00000 0.01084 0.00979 2.10438 A24 1.90261 -0.00117 0.00000 -0.00243 -0.00346 1.89915 A25 1.83070 0.00028 0.00000 0.06152 0.06151 1.89220 A26 1.55889 -0.00165 0.00000 -0.01292 -0.01314 1.54576 A27 2.01727 -0.00219 0.00000 -0.08014 -0.08048 1.93680 A28 2.18880 0.00019 0.00000 -0.00034 -0.00030 2.18850 A29 1.84292 0.00113 0.00000 0.00940 0.01059 1.85352 A30 2.00692 0.00111 0.00000 0.00810 0.00664 2.01357 A31 1.96958 -0.00014 0.00000 -0.00638 -0.00624 1.96335 A32 1.84221 0.00033 0.00000 0.00214 0.00194 1.84415 A33 1.93382 -0.00019 0.00000 0.00354 0.00357 1.93739 A34 1.87856 -0.00047 0.00000 -0.00290 -0.00289 1.87567 A35 1.93791 0.00049 0.00000 -0.00058 -0.00065 1.93726 A36 1.89711 -0.00003 0.00000 0.00455 0.00458 1.90169 A37 1.97029 0.00021 0.00000 0.00470 0.00469 1.97499 A38 1.90664 0.00069 0.00000 0.00063 0.00043 1.90707 A39 1.88492 -0.00045 0.00000 -0.00283 -0.00268 1.88224 A40 1.95051 -0.00034 0.00000 0.00557 0.00560 1.95611 A41 1.90844 0.00034 0.00000 -0.00124 -0.00129 1.90715 A42 1.83718 -0.00051 0.00000 -0.00801 -0.00800 1.82918 A43 1.89851 -0.00128 0.00000 0.00127 0.00064 1.89915 A44 2.26142 0.00232 0.00000 -0.00240 -0.00208 2.25933 A45 2.12299 -0.00103 0.00000 0.00115 0.00146 2.12444 A46 1.87459 0.00008 0.00000 -0.00690 -0.00653 1.86806 A47 2.28476 0.00077 0.00000 0.01141 0.01120 2.29595 A48 2.12278 -0.00084 0.00000 -0.00392 -0.00415 2.11863 A49 1.89861 0.00123 0.00000 0.00014 0.00005 1.89866 D1 -1.13132 -0.00164 0.00000 -0.00297 -0.00189 -1.13320 D2 -2.99458 0.00099 0.00000 0.02559 0.02598 -2.96861 D3 0.61687 -0.00247 0.00000 -0.05200 -0.05210 0.56477 D4 1.81819 -0.00218 0.00000 0.00395 0.00473 1.82292 D5 -0.04508 0.00046 0.00000 0.03252 0.03260 -0.01248 D6 -2.71681 -0.00300 0.00000 -0.04507 -0.04548 -2.76229 D7 -0.10572 0.00055 0.00000 0.04034 0.04037 -0.06535 D8 2.87936 -0.00024 0.00000 0.02400 0.02379 2.90315 D9 -3.05550 0.00110 0.00000 0.03337 0.03369 -3.02181 D10 -0.07042 0.00030 0.00000 0.01702 0.01711 -0.05331 D11 -0.74291 -0.00200 0.00000 -0.06131 -0.06109 -0.80400 D12 1.47649 -0.00080 0.00000 -0.05644 -0.05503 1.42147 D13 -2.87424 -0.00209 0.00000 -0.06395 -0.06341 -2.93765 D14 1.38276 -0.00248 0.00000 -0.06772 -0.06789 1.31486 D15 -2.68103 -0.00127 0.00000 -0.06285 -0.06183 -2.74286 D16 -0.74857 -0.00256 0.00000 -0.07037 -0.07022 -0.81879 D17 -2.84988 -0.00232 0.00000 -0.06762 -0.06799 -2.91787 D18 -0.63048 -0.00112 0.00000 -0.06275 -0.06192 -0.69241 D19 1.30197 -0.00241 0.00000 -0.07027 -0.07031 1.23166 D20 -0.32755 0.00200 0.00000 0.02437 0.02463 -0.30292 D21 -2.50914 0.00177 0.00000 0.01325 0.01355 -2.49559 D22 1.78455 0.00225 0.00000 0.02383 0.02413 1.80868 D23 1.36060 -0.00012 0.00000 -0.03610 -0.03624 1.32436 D24 -0.82099 -0.00035 0.00000 -0.04723 -0.04732 -0.86831 D25 -2.81049 0.00013 0.00000 -0.03664 -0.03674 -2.84723 D26 -3.02558 -0.00126 0.00000 -0.04842 -0.04850 -3.07408 D27 1.07601 -0.00149 0.00000 -0.05955 -0.05958 1.01643 D28 -0.91349 -0.00100 0.00000 -0.04896 -0.04900 -0.96249 D29 1.13720 0.00097 0.00000 0.03969 0.03923 1.17643 D30 -1.84621 0.00175 0.00000 0.05641 0.05622 -1.78999 D31 3.08263 -0.00154 0.00000 -0.00293 -0.00324 3.07940 D32 0.09923 -0.00075 0.00000 0.01379 0.01375 0.11297 D33 -0.66114 0.00168 0.00000 -0.00319 -0.00333 -0.66447 D34 2.63864 0.00246 0.00000 0.01353 0.01366 2.65230 D35 -0.50008 -0.00157 0.00000 -0.05551 -0.05648 -0.55656 D36 1.70975 -0.00185 0.00000 -0.04878 -0.04916 1.66059 D37 -2.52163 -0.00199 0.00000 -0.06544 -0.06410 -2.58573 D38 -2.62294 -0.00121 0.00000 -0.03768 -0.03899 -2.66193 D39 -0.41311 -0.00149 0.00000 -0.03096 -0.03168 -0.44478 D40 1.63870 -0.00163 0.00000 -0.04761 -0.04661 1.59208 D41 1.55626 -0.00101 0.00000 -0.03953 -0.04081 1.51545 D42 -2.51709 -0.00129 0.00000 -0.03280 -0.03349 -2.55059 D43 -0.46529 -0.00143 0.00000 -0.04946 -0.04843 -0.51372 D44 3.07132 -0.00214 0.00000 -0.02398 -0.02393 3.04739 D45 -1.16480 -0.00259 0.00000 -0.02955 -0.02951 -1.19431 D46 0.88584 -0.00253 0.00000 -0.02112 -0.02110 0.86474 D47 1.22195 0.00001 0.00000 -0.03937 -0.03916 1.18279 D48 -3.01417 -0.00044 0.00000 -0.04494 -0.04475 -3.05891 D49 -0.96353 -0.00039 0.00000 -0.03651 -0.03634 -0.99986 D50 -0.67648 0.00139 0.00000 -0.02450 -0.02458 -0.70106 D51 1.37058 0.00095 0.00000 -0.03007 -0.03016 1.34042 D52 -2.86196 0.00100 0.00000 -0.02164 -0.02175 -2.88372 D53 -0.50943 0.00096 0.00000 0.05409 0.05497 -0.45446 D54 -2.25504 0.00279 0.00000 0.02358 0.02417 -2.23088 D55 1.62951 -0.00086 0.00000 -0.00259 -0.00163 1.62787 D56 1.44696 -0.00123 0.00000 -0.00501 -0.00550 1.44145 D57 -0.29866 0.00061 0.00000 -0.03552 -0.03631 -0.33496 D58 -2.69729 -0.00305 0.00000 -0.06168 -0.06211 -2.75940 D59 -2.25358 0.00166 0.00000 0.06447 0.06467 -2.18891 D60 2.28399 0.00349 0.00000 0.03395 0.03387 2.31786 D61 -0.11465 -0.00016 0.00000 0.00779 0.00807 -0.10658 D62 -1.73834 0.00054 0.00000 0.03551 0.03626 -1.70209 D63 1.35320 0.00070 0.00000 0.04942 0.05031 1.40351 D64 2.68461 0.00361 0.00000 0.07776 0.07733 2.76194 D65 -0.50703 0.00377 0.00000 0.09167 0.09138 -0.41565 D66 0.08531 0.00033 0.00000 0.00274 0.00235 0.08766 D67 -3.10633 0.00049 0.00000 0.01665 0.01640 -3.08993 D68 2.12176 -0.00029 0.00000 0.02166 0.02085 2.14261 D69 -0.99456 -0.00101 0.00000 0.02078 0.02031 -0.97425 D70 0.10715 -0.00021 0.00000 -0.01734 -0.01744 0.08972 D71 -3.00917 -0.00094 0.00000 -0.01822 -0.01797 -3.02714 D72 -2.38054 -0.00297 0.00000 -0.03609 -0.03659 -2.41713 D73 0.78632 -0.00370 0.00000 -0.03697 -0.03713 0.74919 D74 -0.38625 0.00070 0.00000 0.00700 0.00733 -0.37892 D75 1.77130 0.00151 0.00000 0.01570 0.01589 1.78719 D76 -2.48492 0.00090 0.00000 0.00838 0.00855 -2.47636 D77 -2.58947 0.00066 0.00000 0.01312 0.01329 -2.57618 D78 -0.43191 0.00147 0.00000 0.02182 0.02185 -0.41006 D79 1.59505 0.00086 0.00000 0.01451 0.01452 1.60957 D80 1.63049 0.00097 0.00000 0.01420 0.01438 1.64487 D81 -2.49514 0.00178 0.00000 0.02290 0.02294 -2.47220 D82 -0.46817 0.00117 0.00000 0.01558 0.01560 -0.45257 D83 -0.05543 0.00045 0.00000 0.01992 0.01981 -0.03562 D84 3.06328 0.00117 0.00000 0.02066 0.02024 3.08352 D85 -0.01498 -0.00056 0.00000 -0.01485 -0.01452 -0.02950 D86 -3.11215 -0.00075 0.00000 -0.02775 -0.02738 -3.13953 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.302909 0.001800 NO RMS Displacement 0.063911 0.001200 NO Predicted change in Energy=-4.724911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500795 -1.263639 0.751081 2 6 0 0.869699 -1.341209 0.938157 3 6 0 -0.183306 1.061639 0.139122 4 6 0 -1.038191 -0.027217 0.297209 5 1 0 -1.117347 -2.158156 0.778472 6 1 0 -2.060348 0.010578 -0.071696 7 6 0 1.193509 -1.010879 -1.493407 8 1 0 0.455093 -1.706959 -1.864397 9 6 0 1.073420 0.371780 -1.567370 10 1 0 0.412394 0.909008 -2.235943 11 1 0 -0.617393 1.972658 -0.265927 12 1 0 1.349771 -2.298573 1.127196 13 6 0 0.906673 1.206406 1.184733 14 1 0 1.599444 2.019437 0.956366 15 1 0 0.389721 1.466225 2.117729 16 6 0 1.665898 -0.130732 1.384976 17 1 0 2.637958 -0.131520 0.880976 18 1 0 1.901725 -0.257476 2.449185 19 6 0 2.443825 0.910100 -1.465605 20 6 0 2.619093 -1.363145 -1.494691 21 8 0 3.344139 -0.152692 -1.453068 22 8 0 3.177658 -2.428457 -1.490987 23 8 0 2.812605 2.054119 -1.376831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385377 0.000000 3 C 2.425327 2.742436 0.000000 4 C 1.422510 2.403630 1.393351 0.000000 5 H 1.086760 2.154357 3.412957 2.186042 0.000000 6 H 2.175499 3.381170 2.161588 1.087347 2.513054 7 C 2.823523 2.475171 2.975920 3.025621 3.437693 8 H 2.819748 2.856567 3.476604 3.118328 3.108199 9 C 3.244682 3.041956 2.228762 2.845128 4.086931 10 H 3.804816 3.917590 2.453383 3.065546 4.564460 11 H 3.394336 3.826614 1.087406 2.119833 4.290028 12 H 2.153403 1.087543 3.823303 3.398573 2.495596 13 C 2.875785 2.559787 1.517338 2.468202 3.947402 14 H 3.902786 3.439012 2.182536 3.402999 4.986470 15 H 3.180080 3.082768 2.099271 2.753833 4.147409 16 C 2.525839 1.516192 2.528529 2.916514 3.496391 17 H 3.339212 2.143212 3.151747 3.723673 4.268499 18 H 3.109345 2.126679 3.379913 3.650634 3.939374 19 C 4.278975 3.650252 3.082195 4.013790 5.208841 20 C 3.845399 2.996599 4.049983 4.286180 4.445256 21 O 4.569025 3.640519 4.056172 4.720596 5.376477 22 O 4.462588 3.522715 5.112152 5.170782 4.865242 23 O 5.149189 4.545580 3.501230 4.686470 6.150863 6 7 8 9 10 6 H 0.000000 7 C 3.694892 0.000000 8 H 3.534283 1.080472 0.000000 9 C 3.491134 1.389833 2.188997 0.000000 10 H 3.406699 2.201696 2.642565 1.082848 0.000000 11 H 2.443277 3.699671 4.152699 2.667473 2.464300 12 H 4.289340 2.924062 3.178063 3.803661 4.741092 13 C 3.436835 3.488705 4.241322 2.880708 3.468975 14 H 4.299594 3.917778 4.811680 3.059529 3.582315 15 H 3.593791 4.452239 5.092220 3.904512 4.389245 16 C 4.003345 3.046785 3.809064 3.052850 3.970313 17 H 4.796025 2.915030 3.844994 2.948811 3.968756 18 H 4.703692 4.075932 4.775011 4.149068 5.052645 19 C 4.799969 2.292209 3.311055 1.475857 2.172587 20 C 5.080276 1.468463 2.222113 2.324726 3.252946 21 O 5.580621 2.315884 3.306285 2.333302 3.214845 22 O 5.949789 2.438520 2.841189 3.503566 4.397762 23 O 5.442895 3.468324 4.465567 2.427207 2.794704 11 12 13 14 15 11 H 0.000000 12 H 4.904482 0.000000 13 C 2.239271 3.533345 0.000000 14 H 2.531907 4.328595 1.092293 0.000000 15 H 2.636773 4.009559 1.097829 1.765854 0.000000 16 C 3.516126 2.205884 1.550631 2.193479 2.171595 17 H 4.042309 2.533016 2.208996 2.389730 3.022734 18 H 4.323342 2.493670 2.175297 2.739382 2.316714 19 C 3.455331 4.267922 3.078137 2.794557 4.167602 20 C 4.807524 3.059493 4.088311 4.299910 5.101472 21 O 4.649747 3.903853 3.840101 3.683405 4.909182 22 O 5.939107 3.195767 5.052631 5.316395 5.996997 23 O 3.606332 5.230293 3.303453 2.629975 4.292777 16 17 18 19 20 16 C 0.000000 17 H 1.094951 0.000000 18 H 1.097369 1.737004 0.000000 19 C 3.132781 2.574705 4.121006 0.000000 20 C 3.274127 2.676014 4.158279 2.280178 0.000000 21 O 3.297191 2.438627 4.161624 1.392929 1.411602 22 O 3.979463 3.345655 4.676122 3.418350 1.202870 23 O 3.703523 3.147254 4.561970 1.205263 3.424767 21 22 23 21 O 0.000000 22 O 2.282161 0.000000 23 O 2.271201 4.498864 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.063022 -1.410859 -0.237812 2 6 0 -1.080538 -1.356882 0.737422 3 6 0 -1.765528 0.978844 -0.525958 4 6 0 -2.386487 -0.204843 -0.919304 5 1 0 -2.444195 -2.365323 -0.591014 6 1 0 -2.979609 -0.245338 -1.829738 7 6 0 0.581358 -0.786870 -1.006040 8 1 0 0.314397 -1.523732 -1.749804 9 6 0 0.341035 0.576193 -1.132296 10 1 0 0.143805 1.094750 -2.062221 11 1 0 -1.991852 1.869420 -1.107425 12 1 0 -0.682591 -2.269951 1.174107 13 6 0 -1.547674 1.149526 0.965928 14 1 0 -0.975129 2.048641 1.204438 15 1 0 -2.548804 1.271656 1.399576 16 6 0 -0.883660 -0.110781 1.578438 17 1 0 0.185739 0.035714 1.762397 18 1 0 -1.314973 -0.302146 2.569179 19 6 0 1.289940 1.247534 -0.222883 20 6 0 1.757463 -0.982972 -0.148889 21 8 0 2.139915 0.290161 0.325960 22 8 0 2.342873 -1.978696 0.186856 23 8 0 1.371699 2.412657 0.074544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2145808 0.8284785 0.6419626 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.0837797873 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= 215 RedAO= T EigKep= 9.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007935 0.003078 -0.007293 Ang= -1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.669245344 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002503902 0.012503129 -0.003622402 2 6 -0.001145673 0.000345268 0.006276485 3 6 -0.005939791 0.000617751 0.006303532 4 6 0.002785332 -0.009029289 0.003898632 5 1 0.000260844 -0.000393649 -0.003032550 6 1 0.000451464 -0.000626576 -0.001622936 7 6 0.000590399 -0.001657761 -0.006681233 8 1 0.000266477 -0.003778359 0.005136519 9 6 -0.006801595 -0.002218000 -0.009268450 10 1 -0.004826976 -0.000539160 0.004013174 11 1 0.003370044 0.001496050 -0.001072924 12 1 -0.001425692 -0.001597823 -0.002737888 13 6 0.001458933 -0.003448128 -0.000490464 14 1 -0.000349165 -0.000058832 -0.001351321 15 1 0.001652290 0.001610156 0.000533880 16 6 0.000964314 -0.000750875 -0.004395936 17 1 0.000680604 0.001535926 0.001585402 18 1 -0.000675462 -0.001275643 0.000300487 19 6 0.008222564 0.008268245 0.003188242 20 6 0.001287357 0.001177218 0.004819271 21 8 0.001770879 -0.001533065 0.004039978 22 8 -0.000449296 0.002002053 -0.002448853 23 8 0.000356050 -0.002648636 -0.003370647 ------------------------------------------------------------------- Cartesian Forces: Max 0.012503129 RMS 0.003757553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009947774 RMS 0.001567926 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04981 0.00167 0.00266 0.00435 0.00679 Eigenvalues --- 0.00765 0.01104 0.01434 0.01766 0.01827 Eigenvalues --- 0.02132 0.02451 0.02761 0.03023 0.03176 Eigenvalues --- 0.03255 0.03533 0.03735 0.03852 0.03900 Eigenvalues --- 0.04097 0.04252 0.04435 0.04744 0.05233 Eigenvalues --- 0.05710 0.05948 0.06519 0.06750 0.07657 Eigenvalues --- 0.08402 0.08892 0.09180 0.09961 0.10515 Eigenvalues --- 0.10834 0.13571 0.15207 0.15385 0.17631 Eigenvalues --- 0.18533 0.20266 0.20675 0.21228 0.23484 Eigenvalues --- 0.24301 0.25537 0.31925 0.38436 0.38925 Eigenvalues --- 0.39050 0.39078 0.39122 0.39235 0.39295 Eigenvalues --- 0.39467 0.39587 0.39801 0.41054 0.43691 Eigenvalues --- 0.60114 0.62009 0.69429 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.60712 -0.58151 -0.17954 -0.13369 -0.13349 D6 D72 D33 D20 R7 1 0.11830 0.11625 -0.11333 -0.09452 0.09361 RFO step: Lambda0=3.910447538D-05 Lambda=-1.06793795D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08824829 RMS(Int)= 0.00346466 Iteration 2 RMS(Cart)= 0.00428140 RMS(Int)= 0.00107762 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00107760 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61798 0.00050 0.00000 0.00909 0.01048 2.62846 R2 2.68815 -0.00898 0.00000 -0.08681 -0.08580 2.60236 R3 2.05368 0.00010 0.00000 0.00149 0.00149 2.05517 R4 4.67740 -0.00180 0.00000 -0.08465 -0.08443 4.59297 R5 2.05516 0.00030 0.00000 -0.00094 -0.00094 2.05422 R6 2.86519 -0.00086 0.00000 -0.01334 -0.01391 2.85128 R7 2.63305 0.00064 0.00000 0.00278 0.00240 2.63545 R8 4.21175 0.00131 0.00000 -0.02910 -0.02992 4.18183 R9 2.05490 0.00031 0.00000 -0.00019 -0.00019 2.05471 R10 2.86735 0.00031 0.00000 0.00040 0.00078 2.86813 R11 2.05479 0.00011 0.00000 0.00075 0.00075 2.05554 R12 2.04180 0.00049 0.00000 -0.00096 -0.00096 2.04084 R13 2.62640 0.00121 0.00000 0.00888 0.00799 2.63439 R14 2.77499 0.00160 0.00000 0.00666 0.00706 2.78206 R15 2.04629 0.00020 0.00000 -0.00301 -0.00301 2.04327 R16 2.78897 0.00995 0.00000 0.11635 0.11571 2.90467 R17 2.06413 0.00001 0.00000 -0.00017 -0.00017 2.06396 R18 2.07460 0.00006 0.00000 0.00131 0.00131 2.07590 R19 2.93027 -0.00101 0.00000 0.00406 0.00366 2.93392 R20 2.06916 -0.00013 0.00000 -0.00063 -0.00063 2.06853 R21 2.07373 0.00029 0.00000 0.00163 0.00163 2.07536 R22 2.63225 0.00113 0.00000 0.01283 0.01291 2.64517 R23 2.27762 -0.00265 0.00000 -0.01489 -0.01489 2.26273 R24 2.66754 0.00059 0.00000 -0.00752 -0.00687 2.66067 R25 2.27310 -0.00199 0.00000 -0.00239 -0.00239 2.27071 A1 2.05497 0.00197 0.00000 0.03244 0.03246 2.08742 A2 2.10801 -0.00078 0.00000 -0.02231 -0.02249 2.08552 A3 2.10499 -0.00126 0.00000 -0.01427 -0.01439 2.09059 A4 1.56008 -0.00132 0.00000 -0.02050 -0.02079 1.53929 A5 2.10534 0.00054 0.00000 -0.01382 -0.01530 2.09004 A6 2.11132 -0.00008 0.00000 0.00767 0.00724 2.11856 A7 1.80338 -0.00152 0.00000 -0.04636 -0.04534 1.75804 A8 1.68531 0.00088 0.00000 0.00282 0.00180 1.68711 A9 2.00399 0.00028 0.00000 0.02980 0.02945 2.03344 A10 1.76292 -0.00133 0.00000 -0.05269 -0.05495 1.70797 A11 2.03985 0.00129 0.00000 0.02686 0.02613 2.06598 A12 2.02318 0.00030 0.00000 0.02134 0.02166 2.04485 A13 1.77134 -0.00095 0.00000 -0.03195 -0.02997 1.74137 A14 1.72350 0.00031 0.00000 0.02882 0.02919 1.75269 A15 2.05276 -0.00042 0.00000 -0.01482 -0.01574 2.03701 A16 2.07562 0.00025 0.00000 -0.00450 -0.00634 2.06928 A17 2.08701 -0.00015 0.00000 0.00557 0.00597 2.09298 A18 2.10727 -0.00021 0.00000 -0.00670 -0.00600 2.10127 A19 1.73344 -0.00216 0.00000 -0.11152 -0.11098 1.62246 A20 1.74543 0.00003 0.00000 0.03883 0.03497 1.78039 A21 1.66679 0.00003 0.00000 0.01159 0.01382 1.68061 A22 2.16952 0.00097 0.00000 0.04175 0.04240 2.21192 A23 2.10438 0.00069 0.00000 -0.02051 -0.02299 2.08139 A24 1.89915 -0.00055 0.00000 0.01386 0.01293 1.91208 A25 1.89220 -0.00064 0.00000 0.01591 0.01108 1.90328 A26 1.54576 -0.00066 0.00000 -0.00053 0.00213 1.54789 A27 1.93680 -0.00002 0.00000 -0.04611 -0.04537 1.89143 A28 2.18850 0.00019 0.00000 0.00979 0.00952 2.19803 A29 1.85352 -0.00050 0.00000 -0.02400 -0.02322 1.83030 A30 2.01357 0.00135 0.00000 0.03638 0.03612 2.04969 A31 1.96335 -0.00014 0.00000 -0.01571 -0.01555 1.94780 A32 1.84415 0.00024 0.00000 0.00464 0.00481 1.84897 A33 1.93739 -0.00014 0.00000 0.01041 0.00963 1.94702 A34 1.87567 -0.00037 0.00000 -0.01251 -0.01266 1.86301 A35 1.93726 0.00045 0.00000 0.00648 0.00622 1.94348 A36 1.90169 -0.00008 0.00000 0.00642 0.00713 1.90882 A37 1.97499 -0.00056 0.00000 -0.00830 -0.00882 1.96617 A38 1.90707 0.00091 0.00000 0.01913 0.01944 1.92651 A39 1.88224 -0.00017 0.00000 -0.00275 -0.00274 1.87951 A40 1.95611 -0.00012 0.00000 -0.00389 -0.00451 1.95160 A41 1.90715 0.00025 0.00000 -0.00023 0.00071 1.90786 A42 1.82918 -0.00029 0.00000 -0.00373 -0.00383 1.82535 A43 1.89915 -0.00148 0.00000 -0.00847 -0.01029 1.88886 A44 2.25933 0.00194 0.00000 0.00563 0.00656 2.26589 A45 2.12444 -0.00046 0.00000 0.00281 0.00370 2.12815 A46 1.86806 0.00236 0.00000 0.02002 0.01961 1.88767 A47 2.29595 -0.00058 0.00000 -0.01314 -0.01314 2.28281 A48 2.11863 -0.00177 0.00000 -0.00593 -0.00593 2.11270 A49 1.89866 0.00023 0.00000 0.00380 0.00291 1.90156 D1 -1.13320 -0.00171 0.00000 -0.04144 -0.04004 -1.17324 D2 -2.96861 0.00080 0.00000 0.02746 0.02677 -2.94184 D3 0.56477 -0.00148 0.00000 -0.05002 -0.05017 0.51461 D4 1.82292 -0.00226 0.00000 -0.06779 -0.06664 1.75628 D5 -0.01248 0.00025 0.00000 0.00111 0.00017 -0.01231 D6 -2.76229 -0.00203 0.00000 -0.07637 -0.07677 -2.83906 D7 -0.06535 0.00048 0.00000 0.03404 0.03393 -0.03142 D8 2.90315 -0.00027 0.00000 -0.00299 -0.00379 2.89936 D9 -3.02181 0.00098 0.00000 0.06125 0.06149 -2.96032 D10 -0.05331 0.00023 0.00000 0.02422 0.02377 -0.02954 D11 -0.80400 -0.00186 0.00000 -0.14437 -0.14440 -0.94840 D12 1.42147 -0.00157 0.00000 -0.12519 -0.12612 1.29534 D13 -2.93765 -0.00212 0.00000 -0.10182 -0.10285 -3.04050 D14 1.31486 -0.00187 0.00000 -0.17037 -0.16964 1.14522 D15 -2.74286 -0.00157 0.00000 -0.15119 -0.15136 -2.89422 D16 -0.81879 -0.00212 0.00000 -0.12782 -0.12809 -0.94688 D17 -2.91787 -0.00167 0.00000 -0.14963 -0.14923 -3.06710 D18 -0.69241 -0.00137 0.00000 -0.13045 -0.13095 -0.82336 D19 1.23166 -0.00192 0.00000 -0.10709 -0.10768 1.12398 D20 -0.30292 0.00166 0.00000 0.01673 0.01610 -0.28681 D21 -2.49559 0.00152 0.00000 0.01309 0.01348 -2.48211 D22 1.80868 0.00150 0.00000 0.00929 0.00961 1.81829 D23 1.32436 0.00063 0.00000 -0.00452 -0.00624 1.31812 D24 -0.86831 0.00049 0.00000 -0.00816 -0.00886 -0.87717 D25 -2.84723 0.00047 0.00000 -0.01196 -0.01273 -2.85996 D26 -3.07408 -0.00056 0.00000 -0.04757 -0.04917 -3.12325 D27 1.01643 -0.00070 0.00000 -0.05121 -0.05179 0.96464 D28 -0.96249 -0.00072 0.00000 -0.05501 -0.05567 -1.01815 D29 1.17643 0.00067 0.00000 0.03097 0.02962 1.20605 D30 -1.78999 0.00142 0.00000 0.06719 0.06630 -1.72370 D31 3.07940 -0.00077 0.00000 -0.02840 -0.02988 3.04952 D32 0.11297 -0.00002 0.00000 0.00781 0.00680 0.11977 D33 -0.66447 0.00095 0.00000 0.01972 0.02002 -0.64445 D34 2.65230 0.00170 0.00000 0.05593 0.05670 2.70899 D35 -0.55656 -0.00099 0.00000 -0.15722 -0.15574 -0.71230 D36 1.66059 -0.00119 0.00000 -0.14340 -0.14204 1.51856 D37 -2.58573 -0.00001 0.00000 -0.11179 -0.10967 -2.69539 D38 -2.66193 -0.00158 0.00000 -0.15659 -0.15697 -2.81890 D39 -0.44478 -0.00178 0.00000 -0.14276 -0.14327 -0.58805 D40 1.59208 -0.00060 0.00000 -0.11116 -0.11090 1.48119 D41 1.51545 -0.00096 0.00000 -0.14070 -0.14033 1.37512 D42 -2.55059 -0.00115 0.00000 -0.12688 -0.12663 -2.67721 D43 -0.51372 0.00003 0.00000 -0.09527 -0.09425 -0.60798 D44 3.04739 -0.00124 0.00000 -0.05365 -0.05438 2.99301 D45 -1.19431 -0.00160 0.00000 -0.07414 -0.07471 -1.26902 D46 0.86474 -0.00163 0.00000 -0.05836 -0.05816 0.80657 D47 1.18279 0.00004 0.00000 -0.01542 -0.01392 1.16887 D48 -3.05891 -0.00033 0.00000 -0.03590 -0.03425 -3.09316 D49 -0.99986 -0.00035 0.00000 -0.02012 -0.01770 -1.01757 D50 -0.70106 0.00111 0.00000 0.00978 0.00932 -0.69174 D51 1.34042 0.00074 0.00000 -0.01071 -0.01101 1.32941 D52 -2.88372 0.00072 0.00000 0.00507 0.00554 -2.87818 D53 -0.45446 0.00121 0.00000 0.13272 0.13509 -0.31937 D54 -2.23088 0.00250 0.00000 0.11599 0.11851 -2.11237 D55 1.62787 0.00059 0.00000 0.07373 0.07543 1.70330 D56 1.44145 -0.00112 0.00000 0.03760 0.03653 1.47798 D57 -0.33496 0.00016 0.00000 0.02087 0.01995 -0.31501 D58 -2.75940 -0.00175 0.00000 -0.02139 -0.02313 -2.78254 D59 -2.18891 0.00130 0.00000 0.10238 0.10304 -2.08587 D60 2.31786 0.00259 0.00000 0.08565 0.08646 2.40432 D61 -0.10658 0.00068 0.00000 0.04338 0.04338 -0.06320 D62 -1.70209 -0.00001 0.00000 -0.04377 -0.04201 -1.74409 D63 1.40351 0.00041 0.00000 -0.01251 -0.01061 1.39290 D64 2.76194 0.00236 0.00000 0.08646 0.08476 2.84670 D65 -0.41565 0.00279 0.00000 0.11773 0.11616 -0.29950 D66 0.08766 -0.00007 0.00000 0.00451 0.00341 0.09107 D67 -3.08993 0.00036 0.00000 0.03578 0.03481 -3.05512 D68 2.14261 -0.00191 0.00000 -0.09439 -0.09636 2.04625 D69 -0.97425 -0.00193 0.00000 -0.09337 -0.09510 -1.06935 D70 0.08972 -0.00085 0.00000 -0.07499 -0.07432 0.01539 D71 -3.02714 -0.00087 0.00000 -0.07397 -0.07306 -3.10021 D72 -2.41713 -0.00209 0.00000 -0.10310 -0.10327 -2.52040 D73 0.74919 -0.00211 0.00000 -0.10208 -0.10201 0.64719 D74 -0.37892 0.00061 0.00000 0.04604 0.04593 -0.33300 D75 1.78719 0.00130 0.00000 0.06209 0.06148 1.84867 D76 -2.47636 0.00103 0.00000 0.05510 0.05461 -2.42176 D77 -2.57618 0.00055 0.00000 0.05390 0.05435 -2.52183 D78 -0.41006 0.00124 0.00000 0.06995 0.06990 -0.34017 D79 1.60957 0.00097 0.00000 0.06297 0.06302 1.67259 D80 1.64487 0.00078 0.00000 0.06140 0.06173 1.70660 D81 -2.47220 0.00147 0.00000 0.07745 0.07728 -2.39492 D82 -0.45257 0.00120 0.00000 0.07046 0.07041 -0.38216 D83 -0.03562 0.00077 0.00000 0.07689 0.07624 0.04062 D84 3.08352 0.00083 0.00000 0.07602 0.07517 -3.12450 D85 -0.02950 -0.00036 0.00000 -0.04950 -0.04987 -0.07937 D86 -3.13953 -0.00075 0.00000 -0.07665 -0.07736 3.06629 Item Value Threshold Converged? Maximum Force 0.009948 0.000450 NO RMS Force 0.001568 0.000300 NO Maximum Displacement 0.413206 0.001800 NO RMS Displacement 0.088320 0.001200 NO Predicted change in Energy=-8.688041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530848 -1.219408 0.692051 2 6 0 0.831579 -1.358951 0.934922 3 6 0 -0.147085 1.073996 0.171644 4 6 0 -1.028488 -0.000468 0.288359 5 1 0 -1.156942 -2.106379 0.628394 6 1 0 -2.035175 0.066862 -0.118138 7 6 0 1.211447 -1.024542 -1.442298 8 1 0 0.535913 -1.820343 -1.719207 9 6 0 0.988787 0.344527 -1.581843 10 1 0 0.248739 0.805138 -2.221591 11 1 0 -0.525028 2.011023 -0.230063 12 1 0 1.256615 -2.350256 1.070282 13 6 0 0.966155 1.171634 1.198644 14 1 0 1.685510 1.951378 0.938961 15 1 0 0.485496 1.483900 2.135769 16 6 0 1.667926 -0.196890 1.411061 17 1 0 2.657823 -0.223229 0.944588 18 1 0 1.862882 -0.342744 2.481964 19 6 0 2.389237 0.977229 -1.549236 20 6 0 2.659630 -1.287748 -1.412870 21 8 0 3.330634 -0.049959 -1.415119 22 8 0 3.269019 -2.323002 -1.385501 23 8 0 2.711418 2.129527 -1.595490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390923 0.000000 3 C 2.382813 2.731228 0.000000 4 C 1.377109 2.392357 1.394621 0.000000 5 H 1.087549 2.146351 3.367969 2.137051 0.000000 6 H 2.138667 3.370483 2.159439 1.087746 2.459996 7 C 2.762066 2.430494 2.975614 3.010185 3.326770 8 H 2.704305 2.710111 3.524061 3.128837 2.908402 9 C 3.150520 3.043133 2.212927 2.772377 3.936526 10 H 3.632609 3.871247 2.440601 2.929191 4.309905 11 H 3.359466 3.815010 1.087304 2.137365 4.253148 12 H 2.148698 1.087044 3.808337 3.369660 2.465765 13 C 2.866137 2.547846 1.517750 2.486171 3.946910 14 H 3.876479 3.418697 2.171861 3.405697 4.964008 15 H 3.228801 3.105416 2.103798 2.812191 4.226096 16 C 2.529254 1.508831 2.538812 2.927404 3.498370 17 H 3.350190 2.150610 3.185553 3.750887 4.265989 18 H 3.114848 2.118868 3.374122 3.645419 3.957963 19 C 4.286662 3.749009 3.066549 4.001686 5.179391 20 C 3.822893 2.976402 3.995769 4.260691 4.404899 21 O 4.551793 3.671706 3.984423 4.680410 5.342579 22 O 4.469131 3.500696 5.063010 5.163772 4.867425 23 O 5.192350 4.701729 3.522492 4.698155 6.152460 6 7 8 9 10 6 H 0.000000 7 C 3.672209 0.000000 8 H 3.568678 1.079965 0.000000 9 C 3.371035 1.394059 2.215994 0.000000 10 H 3.191524 2.209487 2.688496 1.081254 0.000000 11 H 2.464312 3.701286 4.245294 2.626053 2.453377 12 H 4.253315 2.841235 2.929415 3.790430 4.669984 13 C 3.458673 3.443535 4.201297 2.900987 3.513831 14 H 4.302599 3.840733 4.755346 3.069503 3.656127 15 H 3.666316 4.429655 5.077540 3.920728 4.416260 16 C 4.015093 3.005834 3.703463 3.116383 4.026700 17 H 4.820557 2.903676 3.761527 3.080728 4.109247 18 H 4.703526 4.035969 4.646933 4.213184 5.103579 19 C 4.738378 2.325019 3.360076 1.537086 2.250201 20 C 5.054948 1.472202 2.210809 2.341920 3.293417 21 O 5.521568 2.332704 3.322228 2.380686 3.298434 22 O 5.954170 2.433686 2.798910 3.514786 4.427911 23 O 5.382128 3.495931 4.511054 2.480700 2.865449 11 12 13 14 15 11 H 0.000000 12 H 4.887321 0.000000 13 C 2.229216 3.536178 0.000000 14 H 2.501331 4.324957 1.092203 0.000000 15 H 2.626057 4.053473 1.098520 1.758100 0.000000 16 C 3.518127 2.218624 1.552566 2.199600 2.179081 17 H 4.062294 2.550182 2.207244 2.382087 3.008688 18 H 4.312474 2.527946 2.178158 2.770436 2.313801 19 C 3.361828 4.383704 3.100613 2.763209 4.178541 20 C 4.735290 3.043587 3.966916 4.119703 5.000173 21 O 4.529695 3.971164 3.730256 3.500497 4.801702 22 O 5.874828 3.175120 4.918686 5.116732 5.885563 23 O 3.514686 5.412139 3.430843 2.740012 4.392476 16 17 18 19 20 16 C 0.000000 17 H 1.094618 0.000000 18 H 1.098232 1.734860 0.000000 19 C 3.265303 2.780719 4.274337 0.000000 20 C 3.185599 2.586661 4.086266 2.285131 0.000000 21 O 3.282299 2.459861 4.174599 1.399761 1.407967 22 O 3.860650 3.195610 4.566829 3.419408 1.201606 23 O 3.942137 3.462706 4.843322 1.197386 3.422543 21 22 23 21 O 0.000000 22 O 2.274071 0.000000 23 O 2.272911 4.492220 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.142713 -1.219519 -0.396217 2 6 0 -1.190422 -1.383281 0.604277 3 6 0 -1.686958 1.119165 -0.370824 4 6 0 -2.384600 0.036666 -0.906041 5 1 0 -2.541890 -2.094588 -0.903834 6 1 0 -2.949934 0.148143 -1.828625 7 6 0 0.510932 -0.777924 -1.022448 8 1 0 0.193386 -1.538085 -1.720763 9 6 0 0.320010 0.597676 -1.143596 10 1 0 0.079287 1.127097 -2.055119 11 1 0 -1.814576 2.095303 -0.832450 12 1 0 -0.862090 -2.382726 0.878088 13 6 0 -1.419288 1.100676 1.123023 14 1 0 -0.744717 1.906460 1.420637 15 1 0 -2.385503 1.302552 1.605124 16 6 0 -0.889488 -0.281785 1.590541 17 1 0 0.181626 -0.252543 1.814252 18 1 0 -1.364001 -0.549007 2.544241 19 6 0 1.373906 1.225238 -0.217258 20 6 0 1.668063 -1.039906 -0.150787 21 8 0 2.117751 0.191310 0.363275 22 8 0 2.211259 -2.070272 0.144408 23 8 0 1.577461 2.375881 0.044121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2047359 0.8322241 0.6459406 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.2613997962 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= 215 RedAO= T EigKep= 8.83D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999094 -0.030933 -0.003190 0.029041 Ang= -4.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.673566259 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007613097 -0.020890102 0.009936833 2 6 -0.002924575 -0.000611641 -0.003462158 3 6 -0.000657156 0.002666573 0.001309383 4 6 -0.008026461 0.020530349 -0.005258508 5 1 0.000483132 -0.000826384 -0.000476728 6 1 0.000195093 0.000097247 -0.000684317 7 6 0.002830460 -0.002470273 -0.000821769 8 1 0.000358833 -0.000329836 0.000388955 9 6 0.020319846 0.005718714 -0.002432660 10 1 -0.000652053 0.000068800 0.000753362 11 1 0.001233305 0.000698874 -0.000116494 12 1 -0.000116722 -0.000370112 -0.000512070 13 6 -0.000713160 -0.001976111 -0.001037041 14 1 0.000341874 0.000021449 -0.000960600 15 1 0.001116996 0.000485602 0.000326345 16 6 0.001371445 0.000748293 0.001168669 17 1 0.000040698 0.000324000 0.000795860 18 1 -0.000723279 -0.000250180 0.000268929 19 6 -0.016609157 -0.011748694 0.001376067 20 6 -0.001877566 0.002062639 -0.000389842 21 8 -0.005204286 0.003424516 0.001374128 22 8 0.000658526 -0.000943092 0.000170362 23 8 0.000941110 0.003569367 -0.001716705 ------------------------------------------------------------------- Cartesian Forces: Max 0.020890102 RMS 0.005522414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020829095 RMS 0.002512219 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04957 -0.00254 0.00324 0.00410 0.00660 Eigenvalues --- 0.00801 0.01106 0.01434 0.01757 0.01811 Eigenvalues --- 0.02150 0.02433 0.02740 0.02991 0.03171 Eigenvalues --- 0.03264 0.03523 0.03730 0.03823 0.03873 Eigenvalues --- 0.04092 0.04227 0.04404 0.04719 0.05217 Eigenvalues --- 0.05686 0.05903 0.06521 0.06725 0.07665 Eigenvalues --- 0.08363 0.08893 0.09145 0.09921 0.10630 Eigenvalues --- 0.10747 0.13838 0.15181 0.15802 0.17841 Eigenvalues --- 0.18408 0.20404 0.20827 0.21700 0.23453 Eigenvalues --- 0.24256 0.25680 0.31843 0.38435 0.38920 Eigenvalues --- 0.39048 0.39077 0.39119 0.39225 0.39292 Eigenvalues --- 0.39464 0.39584 0.39802 0.40988 0.43545 Eigenvalues --- 0.60106 0.62015 0.69114 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.60565 0.57697 0.17496 0.14032 0.13854 D72 D6 D33 D73 D20 1 -0.12775 -0.12397 0.11541 -0.10031 0.09542 RFO step: Lambda0=2.700603388D-04 Lambda=-1.17847893D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.709 Iteration 1 RMS(Cart)= 0.09965060 RMS(Int)= 0.00358257 Iteration 2 RMS(Cart)= 0.00490736 RMS(Int)= 0.00103522 Iteration 3 RMS(Cart)= 0.00001033 RMS(Int)= 0.00103520 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 -0.00268 0.00000 -0.00728 -0.00586 2.62260 R2 2.60236 0.02083 0.00000 0.11127 0.11271 2.71507 R3 2.05517 0.00042 0.00000 -0.00027 -0.00027 2.05490 R4 4.59297 0.00073 0.00000 -0.17811 -0.17810 4.41487 R5 2.05422 0.00023 0.00000 0.00160 0.00160 2.05581 R6 2.85128 0.00255 0.00000 0.01760 0.01679 2.86807 R7 2.63545 -0.00025 0.00000 -0.00487 -0.00492 2.63053 R8 4.18183 0.00146 0.00000 0.03763 0.03669 4.21851 R9 2.05471 0.00021 0.00000 -0.00012 -0.00012 2.05459 R10 2.86813 0.00015 0.00000 -0.00470 -0.00408 2.86405 R11 2.05554 0.00008 0.00000 -0.00068 -0.00068 2.05486 R12 2.04084 -0.00008 0.00000 -0.00199 -0.00199 2.03885 R13 2.63439 0.00293 0.00000 0.00602 0.00478 2.63917 R14 2.78206 -0.00394 0.00000 -0.00462 -0.00433 2.77773 R15 2.04327 0.00003 0.00000 -0.00080 -0.00080 2.04247 R16 2.90467 -0.01853 0.00000 -0.12714 -0.12756 2.77711 R17 2.06396 0.00047 0.00000 0.00169 0.00169 2.06565 R18 2.07590 -0.00007 0.00000 -0.00037 -0.00037 2.07553 R19 2.93392 0.00147 0.00000 0.00060 0.00048 2.93441 R20 2.06853 -0.00030 0.00000 -0.00289 -0.00289 2.06564 R21 2.07536 0.00017 0.00000 -0.00075 -0.00075 2.07461 R22 2.64517 -0.00433 0.00000 -0.01261 -0.01265 2.63251 R23 2.26273 0.00376 0.00000 0.00990 0.00990 2.27263 R24 2.66067 -0.00138 0.00000 -0.00110 -0.00072 2.65995 R25 2.27071 0.00114 0.00000 -0.00153 -0.00153 2.26917 A1 2.08742 -0.00299 0.00000 -0.02751 -0.02705 2.06038 A2 2.08552 0.00068 0.00000 0.01393 0.01344 2.09896 A3 2.09059 0.00215 0.00000 0.00782 0.00732 2.09791 A4 1.53929 0.00235 0.00000 0.06622 0.06545 1.60475 A5 2.09004 -0.00078 0.00000 0.00276 0.00335 2.09339 A6 2.11856 0.00037 0.00000 0.00720 0.00656 2.12512 A7 1.75804 0.00032 0.00000 -0.03344 -0.03291 1.72513 A8 1.68711 -0.00243 0.00000 -0.00823 -0.00917 1.67794 A9 2.03344 0.00032 0.00000 -0.01742 -0.01767 2.01577 A10 1.70797 0.00108 0.00000 -0.02462 -0.02571 1.68226 A11 2.06598 -0.00063 0.00000 0.01299 0.01346 2.07944 A12 2.04485 0.00009 0.00000 0.01819 0.01783 2.06268 A13 1.74137 0.00038 0.00000 -0.00116 0.00025 1.74162 A14 1.75269 -0.00206 0.00000 -0.01659 -0.01697 1.73572 A15 2.03701 0.00085 0.00000 -0.00808 -0.00901 2.02800 A16 2.06928 -0.00083 0.00000 -0.00605 -0.00707 2.06221 A17 2.09298 0.00058 0.00000 -0.00663 -0.00646 2.08652 A18 2.10127 0.00008 0.00000 0.00666 0.00695 2.10822 A19 1.62246 -0.00029 0.00000 -0.04145 -0.04130 1.58115 A20 1.78039 0.00107 0.00000 0.03654 0.03295 1.81334 A21 1.68061 -0.00096 0.00000 0.01406 0.01819 1.69880 A22 2.21192 0.00094 0.00000 0.01450 0.01516 2.22707 A23 2.08139 0.00097 0.00000 0.01521 0.01508 2.09647 A24 1.91208 -0.00184 0.00000 -0.03139 -0.03174 1.88034 A25 1.90328 0.00082 0.00000 0.01310 0.01024 1.91352 A26 1.54789 0.00036 0.00000 0.00899 0.01137 1.55926 A27 1.89143 -0.00283 0.00000 -0.08606 -0.08556 1.80586 A28 2.19803 -0.00010 0.00000 -0.00447 -0.00563 2.19240 A29 1.83030 0.00205 0.00000 0.03930 0.04051 1.87081 A30 2.04969 -0.00121 0.00000 -0.00003 -0.00146 2.04822 A31 1.94780 -0.00066 0.00000 -0.01118 -0.01107 1.93673 A32 1.84897 0.00026 0.00000 0.00375 0.00359 1.85256 A33 1.94702 0.00116 0.00000 0.01265 0.01260 1.95962 A34 1.86301 0.00012 0.00000 -0.00660 -0.00661 1.85640 A35 1.94348 -0.00048 0.00000 -0.00237 -0.00294 1.94054 A36 1.90882 -0.00041 0.00000 0.00348 0.00406 1.91288 A37 1.96617 0.00200 0.00000 0.00707 0.00628 1.97245 A38 1.92651 -0.00039 0.00000 -0.00131 -0.00107 1.92544 A39 1.87951 -0.00077 0.00000 -0.00357 -0.00329 1.87622 A40 1.95160 -0.00143 0.00000 -0.00511 -0.00530 1.94630 A41 1.90786 0.00016 0.00000 -0.00161 -0.00093 1.90693 A42 1.82535 0.00033 0.00000 0.00431 0.00418 1.82953 A43 1.88886 0.00179 0.00000 0.00277 0.00145 1.89031 A44 2.26589 -0.00108 0.00000 0.00228 0.00295 2.26884 A45 2.12815 -0.00070 0.00000 -0.00496 -0.00433 2.12381 A46 1.88767 -0.00316 0.00000 -0.01186 -0.01213 1.87554 A47 2.28281 0.00168 0.00000 0.00806 0.00819 2.29100 A48 2.11270 0.00148 0.00000 0.00375 0.00384 2.11654 A49 1.90156 0.00110 0.00000 0.00030 -0.00014 1.90143 D1 -1.17324 0.00143 0.00000 -0.00478 -0.00389 -1.17713 D2 -2.94184 -0.00024 0.00000 -0.00457 -0.00446 -2.94629 D3 0.51461 0.00003 0.00000 0.02629 0.02647 0.54108 D4 1.75628 0.00081 0.00000 -0.03450 -0.03398 1.72230 D5 -0.01231 -0.00085 0.00000 -0.03429 -0.03455 -0.04686 D6 -2.83906 -0.00059 0.00000 -0.00343 -0.00362 -2.84268 D7 -0.03142 0.00007 0.00000 0.00018 0.00002 -0.03140 D8 2.89936 -0.00082 0.00000 -0.03087 -0.03122 2.86814 D9 -2.96032 0.00087 0.00000 0.02926 0.02933 -2.93099 D10 -0.02954 -0.00003 0.00000 -0.00180 -0.00191 -0.03145 D11 -0.94840 0.00008 0.00000 -0.10694 -0.10652 -1.05492 D12 1.29534 0.00122 0.00000 -0.09610 -0.09641 1.19894 D13 -3.04050 -0.00073 0.00000 -0.11758 -0.11725 3.12543 D14 1.14522 -0.00021 0.00000 -0.09329 -0.09333 1.05189 D15 -2.89422 0.00093 0.00000 -0.08244 -0.08322 -2.97744 D16 -0.94688 -0.00103 0.00000 -0.10393 -0.10407 -1.05095 D17 -3.06710 -0.00049 0.00000 -0.12171 -0.12118 3.09490 D18 -0.82336 0.00066 0.00000 -0.11087 -0.11107 -0.93443 D19 1.12398 -0.00130 0.00000 -0.13235 -0.13192 0.99206 D20 -0.28681 -0.00176 0.00000 -0.06882 -0.06905 -0.35587 D21 -2.48211 -0.00108 0.00000 -0.06639 -0.06596 -2.54807 D22 1.81829 -0.00084 0.00000 -0.06887 -0.06856 1.74973 D23 1.31812 -0.00043 0.00000 0.00522 0.00375 1.32187 D24 -0.87717 0.00025 0.00000 0.00765 0.00685 -0.87033 D25 -2.85996 0.00049 0.00000 0.00517 0.00425 -2.85572 D26 -3.12325 -0.00132 0.00000 -0.04220 -0.04280 3.11713 D27 0.96464 -0.00064 0.00000 -0.03977 -0.03971 0.92493 D28 -1.01815 -0.00040 0.00000 -0.04225 -0.04231 -1.06046 D29 1.20605 -0.00159 0.00000 -0.01938 -0.02080 1.18525 D30 -1.72370 -0.00076 0.00000 0.01349 0.01254 -1.71115 D31 3.04952 -0.00069 0.00000 -0.03167 -0.03226 3.01726 D32 0.11977 0.00015 0.00000 0.00120 0.00108 0.12086 D33 -0.64445 0.00015 0.00000 0.00870 0.00891 -0.63554 D34 2.70899 0.00098 0.00000 0.04158 0.04225 2.75124 D35 -0.71230 -0.00121 0.00000 -0.13105 -0.12965 -0.84195 D36 1.51856 -0.00096 0.00000 -0.12899 -0.12831 1.39025 D37 -2.69539 -0.00256 0.00000 -0.13905 -0.13774 -2.83313 D38 -2.81890 -0.00095 0.00000 -0.13741 -0.13669 -2.95559 D39 -0.58805 -0.00070 0.00000 -0.13535 -0.13535 -0.72340 D40 1.48119 -0.00230 0.00000 -0.14541 -0.14477 1.33641 D41 1.37512 -0.00134 0.00000 -0.12345 -0.12221 1.25291 D42 -2.67721 -0.00110 0.00000 -0.12139 -0.12087 -2.79808 D43 -0.60798 -0.00270 0.00000 -0.13145 -0.13029 -0.73827 D44 2.99301 -0.00017 0.00000 -0.04069 -0.04130 2.95171 D45 -1.26902 -0.00022 0.00000 -0.05206 -0.05267 -1.32170 D46 0.80657 0.00008 0.00000 -0.03869 -0.03851 0.76806 D47 1.16887 -0.00028 0.00000 -0.00819 -0.00681 1.16206 D48 -3.09316 -0.00032 0.00000 -0.01957 -0.01818 -3.11134 D49 -1.01757 -0.00003 0.00000 -0.00620 -0.00402 -1.02159 D50 -0.69174 0.00018 0.00000 0.00555 0.00551 -0.68623 D51 1.32941 0.00013 0.00000 -0.00583 -0.00586 1.32356 D52 -2.87818 0.00043 0.00000 0.00754 0.00831 -2.86987 D53 -0.31937 0.00040 0.00000 0.12030 0.12298 -0.19639 D54 -2.11237 -0.00070 0.00000 0.09981 0.10227 -2.01010 D55 1.70330 -0.00144 0.00000 0.04714 0.04929 1.75258 D56 1.47798 0.00125 0.00000 0.10154 0.10188 1.57986 D57 -0.31501 0.00014 0.00000 0.08105 0.08117 -0.23384 D58 -2.78254 -0.00059 0.00000 0.02838 0.02819 -2.75435 D59 -2.08587 0.00155 0.00000 0.09909 0.09974 -1.98613 D60 2.40432 0.00044 0.00000 0.07860 0.07903 2.48335 D61 -0.06320 -0.00029 0.00000 0.02593 0.02605 -0.03715 D62 -1.74409 -0.00006 0.00000 -0.03913 -0.03629 -1.78038 D63 1.39290 -0.00052 0.00000 -0.05034 -0.04795 1.34495 D64 2.84670 0.00066 0.00000 -0.00189 -0.00154 2.84516 D65 -0.29950 0.00020 0.00000 -0.01310 -0.01319 -0.31269 D66 0.09107 0.00033 0.00000 -0.00061 -0.00078 0.09029 D67 -3.05512 -0.00013 0.00000 -0.01182 -0.01244 -3.06756 D68 2.04625 0.00048 0.00000 -0.05002 -0.05395 1.99230 D69 -1.06935 0.00014 0.00000 -0.05384 -0.05700 -1.12635 D70 0.01539 -0.00018 0.00000 -0.04516 -0.04482 -0.02942 D71 -3.10021 -0.00052 0.00000 -0.04898 -0.04787 3.13511 D72 -2.52040 -0.00121 0.00000 -0.08861 -0.08892 -2.60931 D73 0.64719 -0.00155 0.00000 -0.09242 -0.09197 0.55522 D74 -0.33300 0.00013 0.00000 0.06392 0.06398 -0.26902 D75 1.84867 0.00004 0.00000 0.06365 0.06325 1.91191 D76 -2.42176 -0.00029 0.00000 0.06498 0.06473 -2.35703 D77 -2.52183 0.00049 0.00000 0.07083 0.07126 -2.45057 D78 -0.34017 0.00040 0.00000 0.07056 0.07052 -0.26964 D79 1.67259 0.00006 0.00000 0.07189 0.07201 1.74460 D80 1.70660 0.00089 0.00000 0.07820 0.07863 1.78523 D81 -2.39492 0.00080 0.00000 0.07793 0.07789 -2.31703 D82 -0.38216 0.00046 0.00000 0.07926 0.07938 -0.30278 D83 0.04062 0.00059 0.00000 0.04769 0.04661 0.08723 D84 -3.12450 0.00089 0.00000 0.05127 0.04948 -3.07502 D85 -0.07937 -0.00066 0.00000 -0.03157 -0.03002 -0.10939 D86 3.06629 -0.00026 0.00000 -0.02169 -0.01979 3.04650 Item Value Threshold Converged? Maximum Force 0.020829 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.445406 0.001800 NO RMS Displacement 0.099500 0.001200 NO Predicted change in Energy=-8.558116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.576885 -1.221223 0.669756 2 6 0 0.784303 -1.396681 0.875729 3 6 0 -0.103507 1.109643 0.187662 4 6 0 -1.039977 0.084853 0.290317 5 1 0 -1.231986 -2.083630 0.572034 6 1 0 -2.039241 0.200501 -0.122599 7 6 0 1.251126 -1.060522 -1.388588 8 1 0 0.639675 -1.909455 -1.652209 9 6 0 0.965941 0.291304 -1.592773 10 1 0 0.181916 0.680372 -2.226903 11 1 0 -0.414036 2.072802 -0.209823 12 1 0 1.192366 -2.399361 0.983547 13 6 0 1.043568 1.132917 1.177963 14 1 0 1.803537 1.859591 0.879210 15 1 0 0.622365 1.497153 2.124661 16 6 0 1.665496 -0.273793 1.391568 17 1 0 2.663695 -0.341847 0.951324 18 1 0 1.820013 -0.442147 2.465357 19 6 0 2.246862 1.011608 -1.583595 20 6 0 2.711660 -1.201936 -1.302076 21 8 0 3.264118 0.092216 -1.337556 22 8 0 3.408514 -2.174531 -1.200276 23 8 0 2.475719 2.183459 -1.727446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387820 0.000000 3 C 2.426816 2.746508 0.000000 4 C 1.436754 2.421910 1.392016 0.000000 5 H 1.087406 2.151639 3.408547 2.195119 0.000000 6 H 2.188060 3.394120 2.160987 1.087383 2.520204 7 C 2.757577 2.336249 3.004865 3.062639 3.325151 8 H 2.710204 2.583472 3.612810 3.251446 2.912165 9 C 3.128432 2.995962 2.232341 2.759050 3.893274 10 H 3.547179 3.781977 2.468981 2.860780 4.180057 11 H 3.413323 3.827761 1.087243 2.143334 4.307698 12 H 2.148656 1.087890 3.824373 3.411046 2.479215 13 C 2.902778 2.560749 1.515591 2.495499 3.986411 14 H 3.898935 3.412061 2.162747 3.403242 4.985754 15 H 3.308249 3.155999 2.104523 2.850051 4.321027 16 C 2.539076 1.517718 2.548069 2.942952 3.513196 17 H 3.369561 2.156502 3.216739 3.786316 4.284156 18 H 3.094553 2.123851 3.360933 3.631538 3.948903 19 C 4.246961 3.739949 2.944690 3.895348 5.131239 20 C 3.834452 2.914698 3.935465 4.273912 4.454438 21 O 4.528546 3.642105 3.834364 4.601658 5.347503 22 O 4.504356 3.435307 5.004644 5.207279 4.968257 23 O 5.163025 4.738651 3.387200 4.564606 6.102682 6 7 8 9 10 6 H 0.000000 7 C 3.744251 0.000000 8 H 3.737406 1.078914 0.000000 9 C 3.346756 1.396587 2.225606 0.000000 10 H 3.097081 2.208324 2.692029 1.080829 0.000000 11 H 2.480808 3.738980 4.364533 2.643978 2.522426 12 H 4.292565 2.724512 2.737276 3.732073 4.562100 13 C 3.473409 3.382520 4.174809 2.896776 3.541236 14 H 4.303852 3.738332 4.687042 3.044961 3.697046 15 H 3.716938 4.390895 5.086258 3.923191 4.449409 16 C 4.030227 2.918889 3.604480 3.116890 4.025516 17 H 4.854385 2.826135 3.651361 3.123408 4.159963 18 H 4.690879 3.944479 4.527752 4.211390 5.095166 19 C 4.600335 2.307215 3.334722 1.469585 2.188050 20 C 5.092058 1.469913 2.217273 2.315557 3.286030 21 O 5.441825 2.320247 3.315629 2.320860 3.261417 22 O 6.039884 2.435323 2.817974 3.492930 4.428924 23 O 5.185799 3.483944 4.486497 2.424420 2.787518 11 12 13 14 15 11 H 0.000000 12 H 4.899479 0.000000 13 C 2.221247 3.540753 0.000000 14 H 2.479733 4.303846 1.093096 0.000000 15 H 2.618265 4.099983 1.098325 1.754331 0.000000 16 C 3.520712 2.215485 1.552822 2.198384 2.182154 17 H 4.080590 2.529666 2.202522 2.364614 2.987585 18 H 4.297967 2.533848 2.177402 2.795377 2.304630 19 C 3.177068 4.397373 3.014769 2.642162 4.077488 20 C 4.656919 2.994354 3.792712 3.867252 4.836606 21 O 4.327045 3.985929 3.513081 3.189195 4.575987 22 O 5.799372 3.119446 4.710435 4.813975 5.683229 23 O 3.265901 5.477108 3.405303 2.711341 4.329511 16 17 18 19 20 16 C 0.000000 17 H 1.093090 0.000000 18 H 1.097834 1.736131 0.000000 19 C 3.292695 2.903689 4.323149 0.000000 20 C 3.035066 2.412440 3.945359 2.279269 0.000000 21 O 3.183971 2.405804 4.102819 1.393065 1.407585 22 O 3.656306 2.922819 4.354464 3.412895 1.200795 23 O 4.052505 3.686233 4.990326 1.202623 3.420161 21 22 23 21 O 0.000000 22 O 2.275486 0.000000 23 O 2.268675 4.487771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.200564 -1.110521 -0.519193 2 6 0 -1.211506 -1.444741 0.395195 3 6 0 -1.606900 1.215351 -0.162372 4 6 0 -2.394770 0.279475 -0.826530 5 1 0 -2.648185 -1.877286 -1.147013 6 1 0 -2.967557 0.558943 -1.707561 7 6 0 0.479512 -0.751844 -1.060283 8 1 0 0.163791 -1.479639 -1.791507 9 6 0 0.325802 0.635099 -1.117003 10 1 0 0.048377 1.202263 -1.994244 11 1 0 -1.656254 2.258676 -0.464257 12 1 0 -0.912611 -2.483735 0.516270 13 6 0 -1.255816 0.954637 1.288760 14 1 0 -0.487341 1.650007 1.636277 15 1 0 -2.161706 1.180153 1.867398 16 6 0 -0.832806 -0.518771 1.536526 17 1 0 0.236051 -0.598306 1.751156 18 1 0 -1.329583 -0.890738 2.442116 19 6 0 1.337096 1.220943 -0.226075 20 6 0 1.617880 -1.040416 -0.176265 21 8 0 2.046753 0.182584 0.372947 22 8 0 2.153582 -2.075465 0.112882 23 8 0 1.570597 2.373430 0.026022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2033527 0.8609561 0.6607695 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4600510564 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= 215 RedAO= T EigKep= 8.20D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999157 -0.038736 -0.008631 0.010470 Ang= -4.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676106283 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005239559 0.022426197 -0.002590259 2 6 0.000905434 0.001122733 -0.000253054 3 6 -0.002449240 -0.001800289 0.002574835 4 6 0.007876467 -0.020089722 0.006240451 5 1 -0.000301298 0.000794152 -0.000453199 6 1 0.000092888 -0.000350869 0.000045701 7 6 -0.000190187 -0.000321313 0.000509493 8 1 0.000531270 0.000429865 -0.002474949 9 6 -0.009254262 -0.003297745 -0.007549967 10 1 -0.001677054 -0.000434227 0.001232289 11 1 0.000283638 0.000064653 -0.000818888 12 1 -0.000899470 -0.000360956 -0.000071054 13 6 0.000129860 -0.001093483 0.000055993 14 1 -0.000041865 0.000046487 -0.000232611 15 1 0.000741284 0.000078947 0.000133050 16 6 -0.001503303 -0.001001610 0.002371839 17 1 -0.000257654 0.000261508 0.002061799 18 1 -0.001009576 -0.000327776 0.000237597 19 6 0.006341502 0.002975908 0.000387430 20 6 0.000675821 0.003022242 -0.001202167 21 8 0.003892372 -0.001587193 0.000409761 22 8 0.000791601 -0.001536345 0.000385878 23 8 0.000561331 0.000978836 -0.000999970 ------------------------------------------------------------------- Cartesian Forces: Max 0.022426197 RMS 0.004385892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021121071 RMS 0.002190532 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04958 -0.00443 0.00322 0.00410 0.00669 Eigenvalues --- 0.00857 0.01107 0.01435 0.01770 0.01839 Eigenvalues --- 0.02161 0.02423 0.02731 0.03024 0.03142 Eigenvalues --- 0.03263 0.03552 0.03746 0.03800 0.03877 Eigenvalues --- 0.04092 0.04228 0.04379 0.04734 0.05203 Eigenvalues --- 0.05674 0.05897 0.06513 0.06727 0.07656 Eigenvalues --- 0.08374 0.08879 0.09139 0.09868 0.10563 Eigenvalues --- 0.10767 0.13852 0.15158 0.16217 0.18276 Eigenvalues --- 0.18372 0.20479 0.20911 0.22786 0.23694 Eigenvalues --- 0.24252 0.26565 0.31760 0.38435 0.38917 Eigenvalues --- 0.39048 0.39075 0.39115 0.39221 0.39297 Eigenvalues --- 0.39462 0.39585 0.39807 0.40948 0.43485 Eigenvalues --- 0.60101 0.62011 0.69177 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60306 0.57763 0.18234 0.13910 0.13728 D72 D6 D33 D73 D20 1 -0.12789 -0.12423 0.11522 -0.10019 0.09843 RFO step: Lambda0=9.600987409D-06 Lambda=-8.79913250D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11997193 RMS(Int)= 0.00524673 Iteration 2 RMS(Cart)= 0.00700756 RMS(Int)= 0.00144830 Iteration 3 RMS(Cart)= 0.00001895 RMS(Int)= 0.00144823 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00144823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62260 -0.00012 0.00000 0.00947 0.01002 2.63262 R2 2.71507 -0.02112 0.00000 -0.15233 -0.15079 2.56428 R3 2.05490 -0.00041 0.00000 0.00070 0.00070 2.05560 R4 4.41487 0.00478 0.00000 -0.00695 -0.00717 4.40770 R5 2.05581 -0.00001 0.00000 -0.00035 -0.00035 2.05546 R6 2.86807 -0.00220 0.00000 -0.00574 -0.00518 2.86290 R7 2.63053 -0.00083 0.00000 0.00279 0.00374 2.63427 R8 4.21851 0.00339 0.00000 0.09197 0.09164 4.31016 R9 2.05459 0.00027 0.00000 0.00023 0.00023 2.05482 R10 2.86405 0.00045 0.00000 -0.00609 -0.00701 2.85704 R11 2.05486 -0.00014 0.00000 0.00118 0.00118 2.05604 R12 2.03885 -0.00004 0.00000 0.00172 0.00172 2.04058 R13 2.63917 -0.00160 0.00000 0.00701 0.00563 2.64479 R14 2.77773 0.00282 0.00000 0.03005 0.02993 2.80766 R15 2.04247 0.00034 0.00000 -0.00153 -0.00153 2.04095 R16 2.77711 0.00924 0.00000 0.03286 0.03275 2.80986 R17 2.06565 0.00006 0.00000 0.00082 0.00082 2.06648 R18 2.07553 -0.00014 0.00000 0.00008 0.00008 2.07561 R19 2.93441 -0.00235 0.00000 0.00912 0.00850 2.94291 R20 2.06564 -0.00108 0.00000 -0.00372 -0.00372 2.06192 R21 2.07461 0.00014 0.00000 -0.00017 -0.00017 2.07444 R22 2.63251 0.00283 0.00000 0.02584 0.02619 2.65870 R23 2.27263 0.00118 0.00000 -0.00023 -0.00023 2.27239 R24 2.65995 0.00057 0.00000 -0.01081 -0.01055 2.64940 R25 2.26917 0.00173 0.00000 0.00579 0.00579 2.27496 A1 2.06038 0.00322 0.00000 0.02670 0.02537 2.08574 A2 2.09896 -0.00072 0.00000 -0.01134 -0.01067 2.08830 A3 2.09791 -0.00249 0.00000 -0.01575 -0.01532 2.08259 A4 1.60475 -0.00164 0.00000 0.02349 0.02281 1.62756 A5 2.09339 0.00097 0.00000 -0.00650 -0.00577 2.08762 A6 2.12512 -0.00124 0.00000 -0.02059 -0.02196 2.10316 A7 1.72513 -0.00076 0.00000 -0.03115 -0.02949 1.69564 A8 1.67794 0.00389 0.00000 0.04856 0.04788 1.72582 A9 2.01577 -0.00022 0.00000 0.01279 0.01247 2.02824 A10 1.68226 -0.00078 0.00000 -0.04727 -0.04939 1.63287 A11 2.07944 0.00134 0.00000 0.01444 0.01335 2.09279 A12 2.06268 -0.00172 0.00000 0.01249 0.01292 2.07560 A13 1.74162 -0.00179 0.00000 -0.03545 -0.03331 1.70831 A14 1.73572 0.00353 0.00000 0.05076 0.05013 1.78585 A15 2.02800 -0.00009 0.00000 -0.01027 -0.00984 2.01816 A16 2.06221 0.00147 0.00000 0.00478 0.00390 2.06610 A17 2.08652 -0.00097 0.00000 0.00542 0.00548 2.09200 A18 2.10822 -0.00044 0.00000 -0.01263 -0.01215 2.09607 A19 1.58115 0.00038 0.00000 -0.00034 0.00291 1.58407 A20 1.81334 -0.00105 0.00000 0.01485 0.00910 1.82244 A21 1.69880 0.00173 0.00000 0.06623 0.06782 1.76662 A22 2.22707 -0.00129 0.00000 -0.02722 -0.02794 2.19913 A23 2.09647 0.00008 0.00000 0.00266 0.00045 2.09691 A24 1.88034 0.00082 0.00000 -0.00658 -0.00661 1.87373 A25 1.91352 -0.00171 0.00000 -0.01364 -0.02005 1.89347 A26 1.55926 0.00010 0.00000 0.00822 0.00995 1.56921 A27 1.80586 0.00214 0.00000 -0.03149 -0.02779 1.77807 A28 2.19240 0.00012 0.00000 -0.00592 -0.00548 2.18692 A29 1.87081 -0.00124 0.00000 -0.00012 -0.00025 1.87056 A30 2.04822 0.00104 0.00000 0.02843 0.02808 2.07630 A31 1.93673 0.00070 0.00000 0.00005 0.00085 1.93758 A32 1.85256 -0.00005 0.00000 0.00113 0.00238 1.85493 A33 1.95962 -0.00067 0.00000 0.00156 -0.00180 1.95782 A34 1.85640 -0.00018 0.00000 -0.01566 -0.01616 1.84024 A35 1.94054 0.00037 0.00000 0.01378 0.01464 1.95518 A36 1.91288 -0.00017 0.00000 -0.00259 -0.00149 1.91139 A37 1.97245 -0.00215 0.00000 -0.01409 -0.01554 1.95692 A38 1.92544 0.00096 0.00000 0.01715 0.01798 1.94342 A39 1.87622 0.00052 0.00000 -0.01156 -0.01164 1.86458 A40 1.94630 0.00057 0.00000 0.00817 0.00785 1.95416 A41 1.90693 0.00074 0.00000 -0.00495 -0.00401 1.90292 A42 1.82953 -0.00051 0.00000 0.00568 0.00554 1.83507 A43 1.89031 -0.00028 0.00000 -0.00184 -0.00260 1.88771 A44 2.26884 0.00044 0.00000 0.00428 0.00460 2.27344 A45 2.12381 -0.00016 0.00000 -0.00208 -0.00178 2.12203 A46 1.87554 0.00191 0.00000 0.01508 0.01440 1.88993 A47 2.29100 -0.00123 0.00000 -0.01663 -0.01628 2.27472 A48 2.11654 -0.00068 0.00000 0.00146 0.00177 2.11831 A49 1.90143 -0.00120 0.00000 -0.00483 -0.00483 1.89660 D1 -1.17713 -0.00131 0.00000 -0.02192 -0.01930 -1.19643 D2 -2.94629 0.00040 0.00000 0.00135 0.00239 -2.94390 D3 0.54108 0.00210 0.00000 0.04774 0.04791 0.58898 D4 1.72230 -0.00163 0.00000 -0.02583 -0.02423 1.69807 D5 -0.04686 0.00008 0.00000 -0.00256 -0.00253 -0.04939 D6 -2.84268 0.00178 0.00000 0.04383 0.04298 -2.79970 D7 -0.03140 0.00006 0.00000 0.01313 0.01323 -0.01817 D8 2.86814 0.00025 0.00000 0.00035 -0.00085 2.86729 D9 -2.93099 0.00012 0.00000 0.01640 0.01750 -2.91349 D10 -0.03145 0.00031 0.00000 0.00362 0.00342 -0.02803 D11 -1.05492 -0.00088 0.00000 -0.13686 -0.13730 -1.19222 D12 1.19894 -0.00234 0.00000 -0.16242 -0.16382 1.03512 D13 3.12543 -0.00117 0.00000 -0.14532 -0.14585 2.97958 D14 1.05189 -0.00032 0.00000 -0.14288 -0.14285 0.90904 D15 -2.97744 -0.00177 0.00000 -0.16844 -0.16937 3.13638 D16 -1.05095 -0.00060 0.00000 -0.15134 -0.15140 -1.20235 D17 3.09490 0.00020 0.00000 -0.12477 -0.12562 2.96928 D18 -0.93443 -0.00126 0.00000 -0.15033 -0.15213 -1.08656 D19 0.99206 -0.00009 0.00000 -0.13323 -0.13417 0.85790 D20 -0.35587 -0.00088 0.00000 -0.10847 -0.10865 -0.46452 D21 -2.54807 -0.00076 0.00000 -0.12210 -0.12130 -2.66937 D22 1.74973 -0.00093 0.00000 -0.13124 -0.13055 1.61917 D23 1.32187 -0.00058 0.00000 -0.05334 -0.05621 1.26567 D24 -0.87033 -0.00046 0.00000 -0.06697 -0.06886 -0.93919 D25 -2.85572 -0.00063 0.00000 -0.07611 -0.07811 -2.93383 D26 3.11713 0.00051 0.00000 -0.06077 -0.06151 3.05562 D27 0.92493 0.00063 0.00000 -0.07440 -0.07417 0.85076 D28 -1.06046 0.00046 0.00000 -0.08354 -0.08341 -1.14387 D29 1.18525 0.00212 0.00000 0.03174 0.02902 1.21427 D30 -1.71115 0.00200 0.00000 0.04204 0.04058 -1.67057 D31 3.01726 -0.00011 0.00000 -0.03479 -0.03675 2.98050 D32 0.12086 -0.00022 0.00000 -0.02449 -0.02519 0.09567 D33 -0.63554 -0.00110 0.00000 -0.00291 -0.00336 -0.63890 D34 2.75124 -0.00122 0.00000 0.00739 0.00821 2.75945 D35 -0.84195 0.00087 0.00000 -0.16388 -0.16266 -1.00461 D36 1.39025 0.00059 0.00000 -0.17030 -0.16952 1.22073 D37 -2.83313 0.00193 0.00000 -0.14231 -0.14127 -2.97440 D38 -2.95559 0.00010 0.00000 -0.15788 -0.15841 -3.11400 D39 -0.72340 -0.00018 0.00000 -0.16430 -0.16527 -0.88867 D40 1.33641 0.00116 0.00000 -0.13631 -0.13702 1.19940 D41 1.25291 -0.00032 0.00000 -0.15161 -0.15203 1.10087 D42 -2.79808 -0.00060 0.00000 -0.15803 -0.15889 -2.95698 D43 -0.73827 0.00074 0.00000 -0.13003 -0.13064 -0.86891 D44 2.95171 0.00044 0.00000 -0.05936 -0.06057 2.89113 D45 -1.32170 0.00054 0.00000 -0.07720 -0.07791 -1.39960 D46 0.76806 -0.00008 0.00000 -0.07876 -0.07923 0.68883 D47 1.16206 -0.00022 0.00000 -0.03737 -0.03619 1.12587 D48 -3.11134 -0.00012 0.00000 -0.05521 -0.05353 3.11831 D49 -1.02159 -0.00074 0.00000 -0.05677 -0.05485 -1.07644 D50 -0.68623 -0.00010 0.00000 -0.02149 -0.02218 -0.70840 D51 1.32356 0.00001 0.00000 -0.03933 -0.03951 1.28404 D52 -2.86987 -0.00062 0.00000 -0.04089 -0.04084 -2.91071 D53 -0.19639 0.00070 0.00000 0.17609 0.17386 -0.02253 D54 -2.01010 0.00192 0.00000 0.17952 0.17985 -1.83024 D55 1.75258 0.00176 0.00000 0.13292 0.13247 1.88506 D56 1.57986 -0.00020 0.00000 0.17684 0.17357 1.75343 D57 -0.23384 0.00102 0.00000 0.18028 0.17956 -0.05428 D58 -2.75435 0.00085 0.00000 0.13368 0.13218 -2.62216 D59 -1.98613 -0.00106 0.00000 0.09976 0.09769 -1.88844 D60 2.48335 0.00015 0.00000 0.10319 0.10368 2.58703 D61 -0.03715 -0.00001 0.00000 0.05659 0.05630 0.01915 D62 -1.78038 0.00034 0.00000 -0.08228 -0.07826 -1.85864 D63 1.34495 0.00047 0.00000 -0.08877 -0.08499 1.25996 D64 2.84516 -0.00114 0.00000 -0.12167 -0.12263 2.72253 D65 -0.31269 -0.00102 0.00000 -0.12816 -0.12936 -0.44205 D66 0.09029 0.00006 0.00000 -0.04303 -0.04400 0.04630 D67 -3.06756 0.00019 0.00000 -0.04953 -0.05072 -3.11828 D68 1.99230 -0.00130 0.00000 -0.07926 -0.08361 1.90870 D69 -1.12635 -0.00155 0.00000 -0.09790 -0.10130 -1.22765 D70 -0.02942 0.00015 0.00000 -0.04937 -0.04874 -0.07816 D71 3.13511 -0.00009 0.00000 -0.06801 -0.06643 3.06868 D72 -2.60931 0.00029 0.00000 -0.07843 -0.07959 -2.68890 D73 0.55522 0.00005 0.00000 -0.09707 -0.09728 0.45794 D74 -0.26902 0.00100 0.00000 0.12800 0.12763 -0.14139 D75 1.91191 0.00106 0.00000 0.14644 0.14573 2.05764 D76 -2.35703 0.00121 0.00000 0.15507 0.15458 -2.20245 D77 -2.45057 0.00030 0.00000 0.11611 0.11646 -2.33411 D78 -0.26964 0.00036 0.00000 0.13455 0.13455 -0.13509 D79 1.74460 0.00051 0.00000 0.14318 0.14341 1.88801 D80 1.78523 0.00041 0.00000 0.12869 0.12851 1.91374 D81 -2.31703 0.00047 0.00000 0.14713 0.14661 -2.17042 D82 -0.30278 0.00062 0.00000 0.15576 0.15546 -0.14732 D83 0.08723 -0.00026 0.00000 0.02205 0.02071 0.10794 D84 -3.07502 -0.00003 0.00000 0.03893 0.03667 -3.03835 D85 -0.10939 0.00015 0.00000 0.01194 0.01321 -0.09618 D86 3.04650 0.00005 0.00000 0.01787 0.01943 3.06594 Item Value Threshold Converged? Maximum Force 0.021121 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.603873 0.001800 NO RMS Displacement 0.120398 0.001200 NO Predicted change in Energy=-8.892667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614063 -1.148935 0.637937 2 6 0 0.735765 -1.408877 0.864192 3 6 0 -0.037843 1.107717 0.240193 4 6 0 -1.007264 0.108705 0.313789 5 1 0 -1.304717 -1.976853 0.493685 6 1 0 -1.995369 0.275026 -0.110175 7 6 0 1.311216 -1.075856 -1.371497 8 1 0 0.776634 -1.969523 -1.657163 9 6 0 0.917176 0.239876 -1.640500 10 1 0 0.046929 0.526198 -2.212460 11 1 0 -0.295729 2.084936 -0.160925 12 1 0 1.079458 -2.438018 0.940660 13 6 0 1.109946 1.086704 1.224026 14 1 0 1.913146 1.756187 0.903906 15 1 0 0.723666 1.518704 2.157070 16 6 0 1.626284 -0.357497 1.494063 17 1 0 2.666226 -0.482905 1.188550 18 1 0 1.620901 -0.543072 2.575996 19 6 0 2.155925 1.053858 -1.758176 20 6 0 2.794845 -1.086939 -1.292881 21 8 0 3.253758 0.227879 -1.454941 22 8 0 3.558246 -1.998237 -1.103064 23 8 0 2.300107 2.212217 -2.047002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393125 0.000000 3 C 2.362776 2.705752 0.000000 4 C 1.356959 2.375742 1.393993 0.000000 5 H 1.087778 2.150218 3.344219 2.114331 0.000000 6 H 2.120223 3.353210 2.155931 1.088008 2.431586 7 C 2.783858 2.332456 3.030758 3.101407 3.336736 8 H 2.806223 2.583259 3.705771 3.374311 2.993029 9 C 3.076485 3.004127 2.280836 2.745891 3.795450 10 H 3.371609 3.699297 2.522073 2.769036 3.926250 11 H 3.346258 3.784386 1.087363 2.153399 4.236119 12 H 2.149741 1.087705 3.783021 3.351592 2.469159 13 C 2.883364 2.549003 1.511882 2.503515 3.968548 14 H 3.859696 3.377193 2.160413 3.404588 4.945554 15 H 3.348668 3.200377 2.103146 2.895150 4.370367 16 C 2.525565 1.514979 2.547227 2.923349 3.494830 17 H 3.392206 2.165482 3.277415 3.822268 4.299198 18 H 3.019637 2.112667 3.306435 3.528405 3.866651 19 C 4.273931 3.867652 2.967995 3.897707 5.121731 20 C 3.918233 2.999403 3.897557 4.297323 4.559624 21 O 4.608231 3.794422 3.805552 4.615075 5.425650 22 O 4.600061 3.490536 4.937929 5.224037 5.118445 23 O 5.196020 4.902503 3.452128 4.575675 6.082611 6 7 8 9 10 6 H 0.000000 7 C 3.788050 0.000000 8 H 3.887823 1.079826 0.000000 9 C 3.290295 1.399565 2.213927 0.000000 10 H 2.941712 2.207310 2.658843 1.080022 0.000000 11 H 2.483370 3.746780 4.452789 2.657917 2.599206 12 H 4.233134 2.693560 2.657043 3.722880 4.449141 13 C 3.475902 3.384363 4.213415 2.993290 3.640550 14 H 4.301010 3.682423 4.661721 3.124924 3.835018 15 H 3.752371 4.419020 5.169033 4.011780 4.531647 16 C 4.011239 2.970984 3.640160 3.268819 4.124754 17 H 4.898123 2.956600 3.725410 3.403691 4.409747 18 H 4.578451 3.995306 4.546118 4.345927 5.152673 19 C 4.533843 2.323518 3.324677 1.486915 2.220960 20 C 5.118583 1.485751 2.232673 2.325278 3.316455 21 O 5.418852 2.340973 3.317471 2.343970 3.308562 22 O 6.082450 2.443765 2.836409 3.503318 4.464625 23 O 5.094617 3.499376 4.467650 2.442923 2.819015 11 12 13 14 15 11 H 0.000000 12 H 4.854044 0.000000 13 C 2.211443 3.536225 0.000000 14 H 2.474079 4.276417 1.093533 0.000000 15 H 2.594780 4.154743 1.098366 1.744042 0.000000 16 C 3.521165 2.221225 1.557319 2.213196 2.185047 17 H 4.145849 2.530168 2.210641 2.379429 2.952627 18 H 4.250957 2.560919 2.178318 2.857951 2.287237 19 C 3.102409 4.542653 3.160487 2.763853 4.194830 20 C 4.570970 3.123567 3.728059 3.699545 4.793884 21 O 4.209750 4.192075 3.537000 3.114020 4.595021 22 O 5.693246 3.242624 4.574536 4.563987 5.570655 23 O 3.211207 5.660459 3.658262 3.010906 4.543165 16 17 18 19 20 16 C 0.000000 17 H 1.091120 0.000000 18 H 1.097746 1.738197 0.000000 19 C 3.584620 3.362327 4.649890 0.000000 20 C 3.108807 2.557128 4.079479 2.282045 0.000000 21 O 3.418766 2.799724 4.416904 1.406922 1.402003 22 O 3.628991 2.888500 4.405258 3.422127 1.203859 23 O 4.426806 4.226881 5.424486 1.202500 3.420218 21 22 23 21 O 0.000000 22 O 2.274230 0.000000 23 O 2.279821 4.494647 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.296439 -0.753918 -0.734765 2 6 0 -1.405376 -1.387146 0.128846 3 6 0 -1.477379 1.316654 0.055540 4 6 0 -2.329804 0.601724 -0.784379 5 1 0 -2.786395 -1.327900 -1.518185 6 1 0 -2.821000 1.101442 -1.616706 7 6 0 0.464340 -0.709109 -1.089670 8 1 0 0.180810 -1.351804 -1.909779 9 6 0 0.398802 0.688883 -1.079386 10 1 0 0.098560 1.305764 -1.913508 11 1 0 -1.372532 2.392057 -0.066421 12 1 0 -1.242396 -2.459037 0.041732 13 6 0 -1.206332 0.786533 1.445250 14 1 0 -0.345739 1.288861 1.895649 15 1 0 -2.069153 1.077487 2.059493 16 6 0 -1.053499 -0.763158 1.463756 17 1 0 -0.061365 -1.071460 1.797166 18 1 0 -1.747748 -1.182470 2.203515 19 6 0 1.477903 1.172412 -0.177912 20 6 0 1.565467 -1.107951 -0.175394 21 8 0 2.094464 0.051841 0.408264 22 8 0 1.989221 -2.199516 0.104235 23 8 0 1.833923 2.292364 0.076965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1950699 0.8316773 0.6477222 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.9901913954 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= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997806 -0.050796 0.011386 0.040902 Ang= -7.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676120709 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009531170 -0.039042996 0.011238308 2 6 0.004477244 -0.003140593 -0.002379291 3 6 -0.000604241 0.005451122 -0.003083829 4 6 -0.010226489 0.037169042 -0.009353595 5 1 0.000804427 -0.001497207 0.000388427 6 1 -0.000203463 0.001028493 0.000369536 7 6 0.002333296 0.003856496 0.003053967 8 1 0.001139656 -0.000720985 0.000215202 9 6 0.002803790 0.000814430 -0.001120481 10 1 0.000444349 0.001226907 -0.000308871 11 1 -0.000960858 -0.000218955 -0.000309194 12 1 -0.000415793 0.000280922 0.001067957 13 6 0.000900639 -0.001248245 -0.001736590 14 1 0.000811004 -0.000688213 -0.001420597 15 1 -0.000045046 -0.000279170 0.000076596 16 6 -0.003329965 0.000301453 0.000816326 17 1 0.001415965 -0.000915189 -0.001202357 18 1 -0.000066503 -0.000287098 0.000271639 19 6 0.000022982 -0.000924467 0.000571707 20 6 -0.001565545 -0.001936089 0.001490345 21 8 -0.005457603 0.000785032 0.000871659 22 8 -0.001946834 0.002136416 -0.000780807 23 8 0.000137816 -0.002151105 0.001263942 ------------------------------------------------------------------- Cartesian Forces: Max 0.039042996 RMS 0.007143432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038897444 RMS 0.003538105 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04950 -0.00403 0.00318 0.00434 0.00674 Eigenvalues --- 0.00856 0.01107 0.01435 0.01772 0.01844 Eigenvalues --- 0.02192 0.02418 0.02749 0.03036 0.03131 Eigenvalues --- 0.03274 0.03559 0.03733 0.03795 0.03890 Eigenvalues --- 0.04089 0.04204 0.04375 0.04724 0.05172 Eigenvalues --- 0.05673 0.05893 0.06507 0.06728 0.07651 Eigenvalues --- 0.08399 0.08904 0.09134 0.09923 0.10555 Eigenvalues --- 0.10716 0.13828 0.15440 0.16350 0.18101 Eigenvalues --- 0.18543 0.20447 0.20959 0.23067 0.23932 Eigenvalues --- 0.24213 0.27859 0.31603 0.38434 0.38906 Eigenvalues --- 0.39049 0.39073 0.39111 0.39213 0.39296 Eigenvalues --- 0.39456 0.39586 0.39810 0.40858 0.43419 Eigenvalues --- 0.60098 0.62020 0.68959 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.60796 0.57518 0.17855 0.14395 0.14095 D72 D6 D33 D73 D54 1 -0.13569 -0.12068 0.11592 -0.10932 0.09064 RFO step: Lambda0=3.696952385D-04 Lambda=-1.11029806D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.11046074 RMS(Int)= 0.00418265 Iteration 2 RMS(Cart)= 0.00571875 RMS(Int)= 0.00109491 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00109489 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 -0.00137 0.00000 -0.00393 -0.00302 2.62961 R2 2.56428 0.03890 0.00000 0.17519 0.17683 2.74111 R3 2.05560 0.00058 0.00000 -0.00050 -0.00050 2.05510 R4 4.40770 -0.00171 0.00000 -0.12335 -0.12320 4.28451 R5 2.05546 -0.00032 0.00000 0.00010 0.00010 2.05556 R6 2.86290 -0.00074 0.00000 -0.00973 -0.01136 2.85153 R7 2.63427 -0.00104 0.00000 -0.00815 -0.00753 2.62673 R8 4.31016 -0.00227 0.00000 -0.08140 -0.08150 4.22866 R9 2.05482 0.00014 0.00000 0.00012 0.00012 2.05493 R10 2.85704 0.00136 0.00000 0.00729 0.00768 2.86473 R11 2.05604 0.00020 0.00000 -0.00125 -0.00125 2.05478 R12 2.04058 -0.00002 0.00000 0.00098 0.00098 2.04156 R13 2.64479 0.00317 0.00000 0.00571 0.00504 2.64984 R14 2.80766 -0.00493 0.00000 -0.02504 -0.02527 2.78239 R15 2.04095 0.00013 0.00000 -0.00182 -0.00182 2.03912 R16 2.80986 -0.00370 0.00000 0.03771 0.03771 2.84757 R17 2.06648 0.00059 0.00000 0.00243 0.00243 2.06891 R18 2.07561 -0.00003 0.00000 -0.00173 -0.00173 2.07388 R19 2.94291 0.00383 0.00000 0.00717 0.00561 2.94851 R20 2.06192 0.00180 0.00000 0.00363 0.00363 2.06555 R21 2.07444 0.00032 0.00000 -0.00028 -0.00028 2.07416 R22 2.65870 -0.00444 0.00000 -0.02219 -0.02180 2.63690 R23 2.27239 -0.00236 0.00000 -0.00957 -0.00957 2.26283 R24 2.64940 -0.00207 0.00000 -0.00917 -0.00887 2.64053 R25 2.27496 -0.00298 0.00000 -0.00714 -0.00714 2.26782 A1 2.08574 -0.00410 0.00000 -0.02722 -0.02880 2.05694 A2 2.08830 0.00046 0.00000 0.01779 0.01847 2.10676 A3 2.08259 0.00345 0.00000 0.00591 0.00662 2.08922 A4 1.62756 0.00269 0.00000 0.06845 0.06708 1.69465 A5 2.08762 -0.00153 0.00000 -0.00129 -0.00210 2.08552 A6 2.10316 0.00058 0.00000 -0.01431 -0.01446 2.08871 A7 1.69564 0.00277 0.00000 0.01322 0.01390 1.70954 A8 1.72582 -0.00576 0.00000 -0.03629 -0.03634 1.68948 A9 2.02824 0.00103 0.00000 -0.00210 -0.00213 2.02612 A10 1.63287 0.00311 0.00000 0.02868 0.02753 1.66040 A11 2.09279 -0.00111 0.00000 0.01023 0.01133 2.10412 A12 2.07560 -0.00060 0.00000 -0.00036 -0.00049 2.07511 A13 1.70831 0.00155 0.00000 -0.00789 -0.00718 1.70114 A14 1.78585 -0.00588 0.00000 -0.03695 -0.03684 1.74901 A15 2.01816 0.00217 0.00000 -0.00252 -0.00362 2.01454 A16 2.06610 -0.00254 0.00000 -0.01183 -0.01368 2.05242 A17 2.09200 0.00207 0.00000 -0.00206 -0.00116 2.09084 A18 2.09607 0.00033 0.00000 0.01005 0.01088 2.10695 A19 1.58407 -0.00036 0.00000 -0.01717 -0.01792 1.56615 A20 1.82244 0.00342 0.00000 0.05321 0.04981 1.87225 A21 1.76662 -0.00336 0.00000 -0.02202 -0.01991 1.74671 A22 2.19913 0.00112 0.00000 0.01852 0.01847 2.21760 A23 2.09691 -0.00034 0.00000 -0.03213 -0.03249 2.06442 A24 1.87373 -0.00073 0.00000 0.00556 0.00617 1.87990 A25 1.89347 0.00143 0.00000 -0.02009 -0.02435 1.86912 A26 1.56921 0.00036 0.00000 0.05909 0.06172 1.63093 A27 1.77807 -0.00302 0.00000 -0.07763 -0.07837 1.69971 A28 2.18692 0.00119 0.00000 0.00997 0.00885 2.19577 A29 1.87056 -0.00049 0.00000 -0.01350 -0.01396 1.85660 A30 2.07630 -0.00015 0.00000 0.02131 0.02242 2.09872 A31 1.93758 -0.00156 0.00000 -0.01598 -0.01462 1.92296 A32 1.85493 -0.00061 0.00000 0.00042 0.00020 1.85513 A33 1.95782 0.00350 0.00000 0.02632 0.02450 1.98232 A34 1.84024 0.00103 0.00000 0.00211 0.00180 1.84204 A35 1.95518 -0.00162 0.00000 -0.01000 -0.01045 1.94473 A36 1.91139 -0.00085 0.00000 -0.00377 -0.00229 1.90910 A37 1.95692 0.00347 0.00000 0.01083 0.00686 1.96377 A38 1.94342 -0.00176 0.00000 -0.00738 -0.00667 1.93675 A39 1.86458 -0.00109 0.00000 -0.00709 -0.00531 1.85927 A40 1.95416 -0.00168 0.00000 0.00319 0.00435 1.95851 A41 1.90292 0.00027 0.00000 -0.00178 -0.00052 1.90240 A42 1.83507 0.00067 0.00000 0.00110 0.00044 1.83551 A43 1.88771 -0.00028 0.00000 -0.00890 -0.00922 1.87848 A44 2.27344 0.00067 0.00000 0.00653 0.00662 2.28006 A45 2.12203 -0.00040 0.00000 0.00229 0.00237 2.12440 A46 1.88993 -0.00024 0.00000 0.00495 0.00432 1.89426 A47 2.27472 -0.00001 0.00000 -0.00095 -0.00066 2.27406 A48 2.11831 0.00025 0.00000 -0.00422 -0.00395 2.11436 A49 1.89660 0.00168 0.00000 0.00947 0.00955 1.90615 D1 -1.19643 0.00398 0.00000 0.05553 0.05647 -1.13996 D2 -2.94390 -0.00057 0.00000 0.00018 0.00053 -2.94336 D3 0.58898 -0.00103 0.00000 0.05232 0.05165 0.64063 D4 1.69807 0.00362 0.00000 0.04032 0.04099 1.73907 D5 -0.04939 -0.00093 0.00000 -0.01503 -0.01495 -0.06434 D6 -2.79970 -0.00138 0.00000 0.03711 0.03617 -2.76353 D7 -0.01817 0.00031 0.00000 0.02062 0.02035 0.00218 D8 2.86729 -0.00028 0.00000 0.00547 0.00547 2.87276 D9 -2.91349 0.00109 0.00000 0.03406 0.03391 -2.87957 D10 -0.02803 0.00049 0.00000 0.01892 0.01904 -0.00900 D11 -1.19222 0.00039 0.00000 -0.14756 -0.14848 -1.34070 D12 1.03512 0.00219 0.00000 -0.12235 -0.12390 0.91122 D13 2.97958 0.00128 0.00000 -0.10744 -0.10903 2.87055 D14 0.90904 -0.00030 0.00000 -0.13479 -0.13409 0.77495 D15 3.13638 0.00149 0.00000 -0.10958 -0.10952 3.02686 D16 -1.20235 0.00059 0.00000 -0.09467 -0.09464 -1.29699 D17 2.96928 0.00014 0.00000 -0.14193 -0.14124 2.82804 D18 -1.08656 0.00194 0.00000 -0.11672 -0.11667 -1.20323 D19 0.85790 0.00104 0.00000 -0.10181 -0.10180 0.75610 D20 -0.46452 -0.00162 0.00000 -0.14060 -0.14034 -0.60485 D21 -2.66937 -0.00070 0.00000 -0.14750 -0.14622 -2.81559 D22 1.61917 0.00001 0.00000 -0.14105 -0.14043 1.47875 D23 1.26567 -0.00185 0.00000 -0.08548 -0.08699 1.17867 D24 -0.93919 -0.00094 0.00000 -0.09238 -0.09288 -1.03206 D25 -2.93383 -0.00022 0.00000 -0.08593 -0.08708 -3.02091 D26 3.05562 -0.00150 0.00000 -0.09045 -0.09103 2.96459 D27 0.85076 -0.00059 0.00000 -0.09736 -0.09692 0.75385 D28 -1.14387 0.00013 0.00000 -0.09091 -0.09112 -1.23500 D29 1.21427 -0.00344 0.00000 -0.02779 -0.02802 1.18624 D30 -1.67057 -0.00311 0.00000 -0.01077 -0.01114 -1.68171 D31 2.98050 0.00003 0.00000 -0.01801 -0.01743 2.96308 D32 0.09567 0.00037 0.00000 -0.00099 -0.00054 0.09512 D33 -0.63890 0.00169 0.00000 -0.00171 -0.00132 -0.64021 D34 2.75945 0.00203 0.00000 0.01532 0.01557 2.77502 D35 -1.00461 -0.00152 0.00000 -0.12572 -0.12240 -1.12701 D36 1.22073 0.00029 0.00000 -0.09519 -0.09314 1.12758 D37 -2.97440 -0.00013 0.00000 -0.06817 -0.06744 -3.04184 D38 -3.11400 -0.00125 0.00000 -0.14064 -0.13839 3.03079 D39 -0.88867 0.00056 0.00000 -0.11010 -0.10913 -0.99780 D40 1.19940 0.00014 0.00000 -0.08309 -0.08343 1.11596 D41 1.10087 -0.00243 0.00000 -0.12521 -0.12290 0.97797 D42 -2.95698 -0.00062 0.00000 -0.09467 -0.09365 -3.05062 D43 -0.86891 -0.00104 0.00000 -0.06766 -0.06794 -0.93686 D44 2.89113 -0.00057 0.00000 -0.07533 -0.07544 2.81570 D45 -1.39960 -0.00046 0.00000 -0.08047 -0.08034 -1.47995 D46 0.68883 0.00010 0.00000 -0.06985 -0.06880 0.62003 D47 1.12587 -0.00051 0.00000 -0.08693 -0.08566 1.04021 D48 3.11831 -0.00040 0.00000 -0.09208 -0.09057 3.02774 D49 -1.07644 0.00017 0.00000 -0.08146 -0.07903 -1.15547 D50 -0.70840 0.00018 0.00000 -0.05631 -0.05616 -0.76457 D51 1.28404 0.00029 0.00000 -0.06146 -0.06107 1.22297 D52 -2.91071 0.00085 0.00000 -0.05084 -0.04953 -2.96024 D53 -0.02253 -0.00008 0.00000 0.13620 0.13832 0.11579 D54 -1.83024 -0.00233 0.00000 0.06878 0.07120 -1.75905 D55 1.88506 -0.00313 0.00000 0.03219 0.03416 1.91922 D56 1.75343 0.00263 0.00000 0.16381 0.16391 1.91734 D57 -0.05428 0.00038 0.00000 0.09639 0.09678 0.04250 D58 -2.62216 -0.00042 0.00000 0.05981 0.05974 -2.56242 D59 -1.88844 0.00253 0.00000 0.13706 0.13745 -1.75099 D60 2.58703 0.00027 0.00000 0.06964 0.07032 2.65735 D61 0.01915 -0.00052 0.00000 0.03305 0.03329 0.05244 D62 -1.85864 -0.00139 0.00000 -0.07053 -0.06851 -1.92715 D63 1.25996 -0.00160 0.00000 -0.08221 -0.08046 1.17951 D64 2.72253 0.00119 0.00000 -0.02774 -0.02769 2.69484 D65 -0.44205 0.00098 0.00000 -0.03942 -0.03964 -0.48169 D66 0.04630 0.00078 0.00000 -0.01930 -0.02005 0.02624 D67 -3.11828 0.00057 0.00000 -0.03097 -0.03200 3.13290 D68 1.90870 0.00017 0.00000 -0.09691 -0.09771 1.81098 D69 -1.22765 0.00087 0.00000 -0.07815 -0.07895 -1.30660 D70 -0.07816 0.00006 0.00000 -0.03624 -0.03602 -0.11419 D71 3.06868 0.00076 0.00000 -0.01747 -0.01726 3.05141 D72 -2.68890 -0.00120 0.00000 -0.06670 -0.06624 -2.75514 D73 0.45794 -0.00051 0.00000 -0.04793 -0.04748 0.41046 D74 -0.14139 0.00005 0.00000 0.12948 0.13063 -0.01076 D75 2.05764 -0.00090 0.00000 0.13073 0.13063 2.18827 D76 -2.20245 -0.00088 0.00000 0.13283 0.13338 -2.06907 D77 -2.33411 0.00066 0.00000 0.13799 0.13929 -2.19482 D78 -0.13509 -0.00029 0.00000 0.13924 0.13929 0.00421 D79 1.88801 -0.00027 0.00000 0.14134 0.14204 2.03005 D80 1.91374 0.00089 0.00000 0.14375 0.14470 2.05844 D81 -2.17042 -0.00005 0.00000 0.14500 0.14470 -2.02572 D82 -0.14732 -0.00004 0.00000 0.14710 0.14744 0.00012 D83 0.10794 0.00056 0.00000 0.02471 0.02447 0.13242 D84 -3.03835 -0.00006 0.00000 0.00792 0.00776 -3.03059 D85 -0.09618 -0.00089 0.00000 -0.00525 -0.00489 -0.10107 D86 3.06594 -0.00069 0.00000 0.00514 0.00572 3.07166 Item Value Threshold Converged? Maximum Force 0.038897 0.000450 NO RMS Force 0.003538 0.000300 NO Maximum Displacement 0.468746 0.001800 NO RMS Displacement 0.110484 0.001200 NO Predicted change in Energy=-9.485645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.645989 -1.184470 0.652551 2 6 0 0.707039 -1.466972 0.813368 3 6 0 0.000884 1.114722 0.206041 4 6 0 -1.020107 0.180059 0.332946 5 1 0 -1.368985 -1.986218 0.521548 6 1 0 -2.017783 0.392715 -0.043532 7 6 0 1.336020 -1.051337 -1.324882 8 1 0 0.921216 -2.002215 -1.626405 9 6 0 0.857450 0.223572 -1.659296 10 1 0 -0.025616 0.433408 -2.242844 11 1 0 -0.203328 2.105962 -0.191743 12 1 0 1.035029 -2.502657 0.868041 13 6 0 1.201617 1.017409 1.126295 14 1 0 2.043097 1.580634 0.709982 15 1 0 0.924984 1.541780 2.049825 16 6 0 1.610160 -0.449569 1.466240 17 1 0 2.658937 -0.650992 1.233361 18 1 0 1.521894 -0.603196 2.549445 19 6 0 2.066232 1.117233 -1.763542 20 6 0 2.794435 -0.950522 -1.149507 21 8 0 3.174239 0.380027 -1.344077 22 8 0 3.600542 -1.789365 -0.855015 23 8 0 2.163277 2.261285 -2.103517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391529 0.000000 3 C 2.429835 2.744566 0.000000 4 C 1.450535 2.434450 1.390008 0.000000 5 H 1.087513 2.159780 3.404690 2.202281 0.000000 6 H 2.203149 3.408426 2.158379 1.087344 2.529738 7 C 2.802914 2.267263 2.969533 3.133060 3.405929 8 H 2.884178 2.506960 3.730974 3.517117 3.139901 9 C 3.096377 2.999105 2.237708 2.737908 3.820506 10 H 3.374271 3.672691 2.542033 2.772705 3.911661 11 H 3.425745 3.821632 1.087424 2.156741 4.314334 12 H 2.147062 1.087755 3.820096 3.421531 2.483154 13 C 2.913134 2.552386 1.515948 2.503321 3.999435 14 H 3.857497 3.329210 2.154452 3.389245 4.939660 15 H 3.442785 3.260201 2.106152 2.930075 4.477130 16 C 2.508461 1.508966 2.573884 2.932421 3.482677 17 H 3.397715 2.156878 3.352369 3.877725 4.302750 18 H 2.938674 2.103346 3.279673 3.462388 3.792400 19 C 4.300173 3.894353 2.853932 3.846952 5.162728 20 C 3.890843 2.911498 3.729165 4.245775 4.604254 21 O 4.585664 3.762053 3.607329 4.521606 5.451655 22 O 4.546612 3.355562 4.745219 5.161422 5.160414 23 O 5.230785 4.952650 3.365205 4.516833 6.116299 6 7 8 9 10 6 H 0.000000 7 C 3.869773 0.000000 8 H 4.108393 1.080346 0.000000 9 C 3.302464 1.402233 2.226943 0.000000 10 H 2.967720 2.213860 2.684911 1.079057 0.000000 11 H 2.499886 3.690818 4.494438 2.611964 2.652552 12 H 4.305091 2.646854 2.546695 3.721733 4.407159 13 C 3.481850 3.210302 4.095621 2.916872 3.632940 14 H 4.297637 3.401162 4.422005 2.976719 3.783502 15 H 3.789772 4.275728 5.106328 3.936980 4.534218 16 C 4.018809 2.868386 3.528429 3.284611 4.148821 17 H 4.958981 2.907747 3.608842 3.518193 4.524019 18 H 4.499410 3.904586 4.444750 4.340338 5.141534 19 C 4.490272 2.329878 3.325782 1.506867 2.252371 20 C 5.117119 1.472377 2.200554 2.321700 3.326159 21 O 5.352445 2.329854 3.291033 2.343363 3.324109 22 O 6.081575 2.427657 2.796272 3.496189 4.473904 23 O 5.021589 3.502013 4.466294 2.460648 2.855135 11 12 13 14 15 11 H 0.000000 12 H 4.888358 0.000000 13 C 2.212700 3.533456 0.000000 14 H 2.476995 4.208854 1.094818 0.000000 15 H 2.572162 4.214997 1.097451 1.745527 0.000000 16 C 3.545192 2.214450 1.560286 2.209317 2.185294 17 H 4.221881 2.489819 2.217838 2.373466 2.912294 18 H 4.222563 2.583043 2.180434 2.902480 2.281851 19 C 2.932411 4.592626 3.018059 2.516664 4.003055 20 C 4.387025 3.094371 3.404275 3.229390 4.465662 21 O 3.964175 4.216580 3.224938 2.634407 4.234074 22 O 5.484791 3.171681 4.190275 4.028864 5.166549 23 O 3.046280 5.726975 3.592172 2.897155 4.393325 16 17 18 19 20 16 C 0.000000 17 H 1.093040 0.000000 18 H 1.097600 1.739893 0.000000 19 C 3.618613 3.529780 4.675258 0.000000 20 C 2.914720 2.405439 3.927116 2.276605 0.000000 21 O 3.321514 2.823424 4.342405 1.395386 1.397307 22 O 3.338398 2.558091 4.161505 3.409962 1.200080 23 O 4.516396 4.456657 5.501516 1.197437 3.409428 21 22 23 21 O 0.000000 22 O 2.264327 0.000000 23 O 2.266700 4.475741 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.418015 -0.458232 -0.720398 2 6 0 -1.532127 -1.284231 -0.035356 3 6 0 -1.234688 1.429225 0.249831 4 6 0 -2.262344 0.975964 -0.569070 5 1 0 -3.034354 -0.851392 -1.525528 6 1 0 -2.755455 1.649482 -1.265871 7 6 0 0.344992 -0.663034 -1.144870 8 1 0 0.043221 -1.270875 -1.985471 9 6 0 0.413774 0.736644 -1.095621 10 1 0 0.135837 1.410775 -1.891022 11 1 0 -0.967561 2.483142 0.269667 12 1 0 -1.500476 -2.346138 -0.268944 13 6 0 -0.901390 0.649575 1.506475 14 1 0 0.101039 0.912667 1.859386 15 1 0 -1.589743 1.007655 2.282586 16 6 0 -1.061638 -0.893959 1.344248 17 1 0 -0.150920 -1.434639 1.614422 18 1 0 -1.825981 -1.249682 2.047075 19 6 0 1.563855 1.073592 -0.182150 20 6 0 1.371294 -1.194295 -0.232532 21 8 0 2.020833 -0.119184 0.379598 22 8 0 1.656122 -2.327910 0.039464 23 8 0 2.053309 2.129782 0.098482 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2027130 0.8721981 0.6665599 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.8211272992 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= 215 RedAO= T EigKep= 7.99D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997687 -0.040901 -0.017892 0.051269 Ang= -7.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676215554 A.U. after 14 cycles NFock= 14 Conv=0.67D-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 -0.007622305 0.031592010 -0.007668203 2 6 -0.001187942 -0.000688463 -0.002017607 3 6 0.001938469 -0.001723528 -0.000234321 4 6 0.007569843 -0.032582491 0.007272473 5 1 -0.000159667 0.000911302 -0.000401999 6 1 -0.000166767 -0.000961443 0.000533863 7 6 -0.004053346 -0.000489180 -0.000828625 8 1 -0.001477014 0.000837856 -0.000671943 9 6 0.012875782 0.004230046 0.001212297 10 1 0.000534395 0.001532231 -0.001389495 11 1 -0.001789407 -0.000117903 0.000390680 12 1 -0.000379696 -0.000049100 0.001010234 13 6 0.002702897 0.001103619 -0.000498059 14 1 -0.000345699 -0.000449264 0.001452379 15 1 0.000165789 -0.000255972 0.000106221 16 6 -0.001162052 0.003219351 0.004327280 17 1 -0.000699251 0.000561880 0.000185782 18 1 -0.000206430 0.000306909 0.000502639 19 6 -0.010811651 -0.011758956 0.000689775 20 6 -0.000272362 0.001392464 -0.002019621 21 8 0.001234112 0.002105943 -0.000533934 22 8 0.003700829 -0.004176690 -0.000095674 23 8 -0.000388527 0.005459381 -0.001324144 ------------------------------------------------------------------- Cartesian Forces: Max 0.032582491 RMS 0.006472359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031829998 RMS 0.003101459 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05082 -0.00489 0.00313 0.00439 0.00672 Eigenvalues --- 0.00859 0.01108 0.01433 0.01775 0.01856 Eigenvalues --- 0.02206 0.02410 0.02773 0.03054 0.03132 Eigenvalues --- 0.03273 0.03564 0.03712 0.03799 0.03880 Eigenvalues --- 0.04086 0.04180 0.04379 0.04717 0.05165 Eigenvalues --- 0.05684 0.05871 0.06497 0.06738 0.07646 Eigenvalues --- 0.08396 0.08938 0.09102 0.09980 0.10515 Eigenvalues --- 0.10637 0.13766 0.15926 0.16663 0.17875 Eigenvalues --- 0.18798 0.20421 0.21073 0.23167 0.23940 Eigenvalues --- 0.24312 0.29513 0.31417 0.38430 0.38891 Eigenvalues --- 0.39054 0.39070 0.39107 0.39208 0.39296 Eigenvalues --- 0.39447 0.39584 0.39816 0.40750 0.43437 Eigenvalues --- 0.60095 0.62089 0.69015 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60159 0.57554 0.18203 0.13713 0.12971 D72 D6 D33 D20 D73 1 -0.12477 -0.12391 0.11446 0.10836 -0.10029 RFO step: Lambda0=5.175049983D-04 Lambda=-8.18316895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.999 Iteration 1 RMS(Cart)= 0.09331380 RMS(Int)= 0.00371504 Iteration 2 RMS(Cart)= 0.00455972 RMS(Int)= 0.00081805 Iteration 3 RMS(Cart)= 0.00000976 RMS(Int)= 0.00081801 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62961 0.00041 0.00000 -0.00150 -0.00180 2.62781 R2 2.74111 -0.03183 0.00000 -0.12065 -0.12028 2.62083 R3 2.05510 -0.00052 0.00000 0.00080 0.00080 2.05590 R4 4.28451 0.00273 0.00000 0.12602 0.12541 4.40991 R5 2.05556 -0.00002 0.00000 -0.00048 -0.00048 2.05508 R6 2.85153 0.00261 0.00000 0.02414 0.02464 2.87617 R7 2.62673 0.00290 0.00000 0.00499 0.00563 2.63236 R8 4.22866 0.00120 0.00000 0.13837 0.13861 4.36726 R9 2.05493 0.00009 0.00000 0.00091 0.00091 2.05585 R10 2.86473 0.00053 0.00000 -0.01228 -0.01279 2.85193 R11 2.05478 -0.00022 0.00000 0.00136 0.00136 2.05614 R12 2.04156 0.00002 0.00000 0.00048 0.00048 2.04203 R13 2.64984 -0.00320 0.00000 -0.01824 -0.01806 2.63178 R14 2.78239 0.00242 0.00000 0.02794 0.02778 2.81017 R15 2.03912 0.00061 0.00000 0.00212 0.00212 2.04125 R16 2.84757 -0.01116 0.00000 -0.12477 -0.12437 2.72320 R17 2.06891 -0.00104 0.00000 -0.00311 -0.00311 2.06579 R18 2.07388 -0.00008 0.00000 0.00127 0.00127 2.07515 R19 2.94851 -0.00408 0.00000 0.00870 0.00882 2.95733 R20 2.06555 -0.00082 0.00000 0.00059 0.00059 2.06614 R21 2.07416 0.00047 0.00000 0.00173 0.00173 2.07590 R22 2.63690 0.00142 0.00000 0.00884 0.00866 2.64556 R23 2.26283 0.00555 0.00000 0.02256 0.02256 2.28538 R24 2.64053 0.00190 0.00000 0.00782 0.00737 2.64790 R25 2.26782 0.00539 0.00000 0.01165 0.01165 2.27948 A1 2.05694 0.00334 0.00000 0.01568 0.01442 2.07137 A2 2.10676 -0.00082 0.00000 -0.00888 -0.00825 2.09852 A3 2.08922 -0.00235 0.00000 -0.00518 -0.00454 2.08468 A4 1.69465 -0.00243 0.00000 -0.01284 -0.01241 1.68223 A5 2.08552 0.00108 0.00000 0.00156 0.00194 2.08746 A6 2.08871 -0.00136 0.00000 -0.03163 -0.03268 2.05603 A7 1.70954 -0.00092 0.00000 -0.00151 -0.00139 1.70815 A8 1.68948 0.00476 0.00000 0.04510 0.04455 1.73403 A9 2.02612 -0.00028 0.00000 0.01720 0.01730 2.04342 A10 1.66040 -0.00238 0.00000 -0.03282 -0.03244 1.62796 A11 2.10412 0.00051 0.00000 -0.01427 -0.01495 2.08917 A12 2.07511 -0.00047 0.00000 0.01828 0.01772 2.09283 A13 1.70114 -0.00119 0.00000 -0.00900 -0.00889 1.69225 A14 1.74901 0.00489 0.00000 0.01553 0.01425 1.76326 A15 2.01454 -0.00055 0.00000 0.00791 0.00889 2.02343 A16 2.05242 0.00278 0.00000 0.02013 0.01981 2.07223 A17 2.09084 -0.00237 0.00000 -0.01028 -0.01009 2.08075 A18 2.10695 -0.00028 0.00000 -0.01289 -0.01281 2.09414 A19 1.56615 0.00068 0.00000 -0.00519 -0.00387 1.56227 A20 1.87225 -0.00225 0.00000 -0.01236 -0.01349 1.85876 A21 1.74671 0.00320 0.00000 0.06417 0.06371 1.81042 A22 2.21760 -0.00091 0.00000 0.00149 0.00096 2.21856 A23 2.06442 0.00032 0.00000 0.00280 0.00180 2.06622 A24 1.87990 -0.00008 0.00000 -0.02421 -0.02343 1.85647 A25 1.86912 -0.00118 0.00000 -0.01870 -0.02010 1.84902 A26 1.63093 -0.00041 0.00000 -0.02382 -0.02403 1.60690 A27 1.69971 0.00180 0.00000 -0.02503 -0.02290 1.67681 A28 2.19577 -0.00069 0.00000 0.01135 0.01126 2.20704 A29 1.85660 0.00253 0.00000 0.03719 0.03636 1.89296 A30 2.09872 -0.00193 0.00000 -0.01325 -0.01485 2.08386 A31 1.92296 0.00187 0.00000 0.01471 0.01542 1.93838 A32 1.85513 0.00081 0.00000 0.00459 0.00631 1.86144 A33 1.98232 -0.00314 0.00000 -0.01742 -0.02120 1.96113 A34 1.84204 -0.00065 0.00000 -0.01123 -0.01187 1.83017 A35 1.94473 0.00136 0.00000 0.00583 0.00715 1.95188 A36 1.90910 -0.00014 0.00000 0.00373 0.00474 1.91384 A37 1.96377 -0.00188 0.00000 -0.00031 -0.00335 1.96043 A38 1.93675 0.00084 0.00000 0.00119 0.00285 1.93960 A39 1.85927 0.00076 0.00000 -0.01202 -0.01185 1.84742 A40 1.95851 0.00051 0.00000 0.00789 0.00816 1.96667 A41 1.90240 0.00009 0.00000 -0.00634 -0.00493 1.89746 A42 1.83551 -0.00020 0.00000 0.00885 0.00842 1.84393 A43 1.87848 0.00174 0.00000 0.01394 0.01430 1.89278 A44 2.28006 -0.00176 0.00000 -0.00713 -0.00730 2.27275 A45 2.12440 0.00003 0.00000 -0.00688 -0.00708 2.11733 A46 1.89426 -0.00284 0.00000 -0.01504 -0.01550 1.87875 A47 2.27406 0.00124 0.00000 0.00398 0.00414 2.27820 A48 2.11436 0.00161 0.00000 0.01164 0.01177 2.12613 A49 1.90615 -0.00128 0.00000 -0.01619 -0.01653 1.88962 D1 -1.13996 -0.00256 0.00000 -0.03272 -0.03252 -1.17248 D2 -2.94336 -0.00028 0.00000 -0.02350 -0.02381 -2.96718 D3 0.64063 0.00122 0.00000 0.00470 0.00403 0.64467 D4 1.73907 -0.00223 0.00000 -0.02649 -0.02606 1.71300 D5 -0.06434 0.00006 0.00000 -0.01727 -0.01735 -0.08169 D6 -2.76353 0.00156 0.00000 0.01093 0.01049 -2.75303 D7 0.00218 0.00008 0.00000 0.03533 0.03561 0.03779 D8 2.87276 0.00060 0.00000 0.02115 0.02143 2.89419 D9 -2.87957 -0.00047 0.00000 0.02979 0.02981 -2.84977 D10 -0.00900 0.00004 0.00000 0.01560 0.01563 0.00663 D11 -1.34070 0.00007 0.00000 -0.07258 -0.07324 -1.41393 D12 0.91122 -0.00118 0.00000 -0.07608 -0.07689 0.83433 D13 2.87055 -0.00068 0.00000 -0.08030 -0.08112 2.78943 D14 0.77495 0.00040 0.00000 -0.07438 -0.07444 0.70051 D15 3.02686 -0.00086 0.00000 -0.07788 -0.07809 2.94877 D16 -1.29699 -0.00035 0.00000 -0.08210 -0.08232 -1.37931 D17 2.82804 0.00096 0.00000 -0.04704 -0.04635 2.78169 D18 -1.20323 -0.00029 0.00000 -0.05054 -0.05001 -1.25324 D19 0.75610 0.00021 0.00000 -0.05476 -0.05424 0.70186 D20 -0.60485 -0.00003 0.00000 -0.09826 -0.09865 -0.70350 D21 -2.81559 0.00009 0.00000 -0.10952 -0.10924 -2.92483 D22 1.47875 -0.00051 0.00000 -0.11393 -0.11402 1.36473 D23 1.17867 -0.00033 0.00000 -0.09368 -0.09545 1.08323 D24 -1.03206 -0.00021 0.00000 -0.10494 -0.10604 -1.13810 D25 -3.02091 -0.00081 0.00000 -0.10935 -0.11082 -3.13173 D26 2.96459 0.00107 0.00000 -0.06768 -0.06814 2.89645 D27 0.75385 0.00119 0.00000 -0.07894 -0.07873 0.67512 D28 -1.23500 0.00059 0.00000 -0.08335 -0.08352 -1.31851 D29 1.18624 0.00244 0.00000 0.00656 0.00566 1.19191 D30 -1.68171 0.00225 0.00000 0.02039 0.01946 -1.66225 D31 2.96308 -0.00034 0.00000 -0.02755 -0.02716 2.93591 D32 0.09512 -0.00052 0.00000 -0.01372 -0.01337 0.08176 D33 -0.64021 -0.00174 0.00000 0.00360 0.00456 -0.63566 D34 2.77502 -0.00193 0.00000 0.01743 0.01835 2.79337 D35 -1.12701 0.00224 0.00000 -0.06239 -0.06271 -1.18972 D36 1.12758 0.00092 0.00000 -0.06671 -0.06668 1.06091 D37 -3.04184 -0.00085 0.00000 -0.08841 -0.08859 -3.13044 D38 3.03079 0.00245 0.00000 -0.03919 -0.03977 2.99103 D39 -0.99780 0.00112 0.00000 -0.04350 -0.04373 -1.04153 D40 1.11596 -0.00065 0.00000 -0.06520 -0.06565 1.05031 D41 0.97797 0.00216 0.00000 -0.04876 -0.05004 0.92794 D42 -3.05062 0.00084 0.00000 -0.05308 -0.05400 -3.10463 D43 -0.93686 -0.00093 0.00000 -0.07477 -0.07592 -1.01278 D44 2.81570 -0.00010 0.00000 -0.11115 -0.11199 2.70371 D45 -1.47995 0.00048 0.00000 -0.11475 -0.11497 -1.59492 D46 0.62003 -0.00100 0.00000 -0.11736 -0.11743 0.50260 D47 1.04021 -0.00008 0.00000 -0.08719 -0.08753 0.95268 D48 3.02774 0.00049 0.00000 -0.09080 -0.09051 2.93723 D49 -1.15547 -0.00099 0.00000 -0.09341 -0.09297 -1.24844 D50 -0.76457 -0.00116 0.00000 -0.08749 -0.08771 -0.85227 D51 1.22297 -0.00058 0.00000 -0.09109 -0.09069 1.13228 D52 -2.96024 -0.00207 0.00000 -0.09370 -0.09315 -3.05339 D53 0.11579 -0.00057 0.00000 0.07881 0.07696 0.19276 D54 -1.75905 0.00136 0.00000 0.12068 0.12039 -1.63866 D55 1.91922 0.00196 0.00000 0.05833 0.05730 1.97652 D56 1.91734 -0.00201 0.00000 0.06206 0.06084 1.97818 D57 0.04250 -0.00008 0.00000 0.10393 0.10427 0.14677 D58 -2.56242 0.00052 0.00000 0.04159 0.04118 -2.52124 D59 -1.75099 -0.00319 0.00000 0.02172 0.02073 -1.73026 D60 2.65735 -0.00126 0.00000 0.06359 0.06416 2.72152 D61 0.05244 -0.00066 0.00000 0.00124 0.00107 0.05350 D62 -1.92715 0.00175 0.00000 0.01438 0.01632 -1.91083 D63 1.17951 0.00206 0.00000 0.03380 0.03536 1.21487 D64 2.69484 -0.00089 0.00000 -0.01594 -0.01564 2.67920 D65 -0.48169 -0.00058 0.00000 0.00347 0.00340 -0.47829 D66 0.02624 0.00058 0.00000 0.01975 0.01970 0.04594 D67 3.13290 0.00090 0.00000 0.03917 0.03874 -3.11155 D68 1.81098 0.00056 0.00000 -0.04141 -0.04290 1.76808 D69 -1.30660 0.00016 0.00000 -0.03781 -0.03909 -1.34569 D70 -0.11419 0.00054 0.00000 -0.02152 -0.02134 -0.13553 D71 3.05141 0.00015 0.00000 -0.01792 -0.01753 3.03388 D72 -2.75514 0.00075 0.00000 -0.08757 -0.08737 -2.84252 D73 0.41046 0.00036 0.00000 -0.08396 -0.08356 0.32690 D74 -0.01076 0.00075 0.00000 0.15022 0.14901 0.13825 D75 2.18827 0.00079 0.00000 0.15795 0.15679 2.34506 D76 -2.06907 0.00090 0.00000 0.16947 0.16883 -1.90025 D77 -2.19482 -0.00040 0.00000 0.13942 0.13929 -2.05554 D78 0.00421 -0.00036 0.00000 0.14715 0.14707 0.15127 D79 2.03005 -0.00025 0.00000 0.15867 0.15910 2.18915 D80 2.05844 -0.00032 0.00000 0.14747 0.14671 2.20515 D81 -2.02572 -0.00028 0.00000 0.15520 0.15449 -1.87123 D82 0.00012 -0.00017 0.00000 0.16672 0.16653 0.16665 D83 0.13242 -0.00030 0.00000 0.03216 0.03182 0.16423 D84 -3.03059 0.00001 0.00000 0.02890 0.02837 -3.00223 D85 -0.10107 0.00017 0.00000 -0.02970 -0.02880 -0.12986 D86 3.07166 -0.00012 0.00000 -0.04689 -0.04571 3.02595 Item Value Threshold Converged? Maximum Force 0.031830 0.000450 NO RMS Force 0.003101 0.000300 NO Maximum Displacement 0.484984 0.001800 NO RMS Displacement 0.093197 0.001200 NO Predicted change in Energy=-6.389094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.660320 -1.142788 0.626235 2 6 0 0.672849 -1.480048 0.832685 3 6 0 0.054514 1.109300 0.254446 4 6 0 -0.978003 0.179650 0.354790 5 1 0 -1.399480 -1.919248 0.440879 6 1 0 -1.965494 0.419632 -0.033989 7 6 0 1.387819 -1.058999 -1.348449 8 1 0 1.013256 -2.027240 -1.648288 9 6 0 0.873487 0.186630 -1.699764 10 1 0 -0.052886 0.374228 -2.222671 11 1 0 -0.149823 2.100968 -0.143529 12 1 0 0.960231 -2.527636 0.883972 13 6 0 1.260144 0.995075 1.155018 14 1 0 2.135450 1.467456 0.701456 15 1 0 1.044971 1.598417 2.046955 16 6 0 1.550056 -0.483705 1.577200 17 1 0 2.607528 -0.747466 1.490004 18 1 0 1.301941 -0.601739 2.640801 19 6 0 1.971784 1.106698 -1.854224 20 6 0 2.857756 -0.881521 -1.209960 21 8 0 3.144165 0.473093 -1.425295 22 8 0 3.722552 -1.680520 -0.947732 23 8 0 1.982748 2.251057 -2.245258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390578 0.000000 3 C 2.391886 2.724229 0.000000 4 C 1.386884 2.389203 1.392986 0.000000 5 H 1.087935 2.154287 3.364663 2.142528 0.000000 6 H 2.140217 3.364634 2.153897 1.088062 2.452800 7 C 2.846273 2.333626 3.008071 3.167394 3.422098 8 H 2.959150 2.563303 3.791763 3.584382 3.193365 9 C 3.087101 3.038317 2.311055 2.765729 3.766093 10 H 3.284293 3.646948 2.586112 2.745361 3.764020 11 H 3.372699 3.801770 1.087907 2.150736 4.250330 12 H 2.147189 1.087501 3.800517 3.371377 2.476834 13 C 2.922029 2.564186 1.509179 2.512884 4.009598 14 H 3.825620 3.293054 2.158330 3.387066 4.902387 15 H 3.527133 3.330146 2.105547 2.994786 4.574798 16 C 2.494893 1.522004 2.554210 2.885378 3.471566 17 H 3.403118 2.170652 3.389995 3.873537 4.304631 18 H 2.863858 2.106293 3.190364 3.321831 3.724670 19 C 4.259206 3.949426 2.849986 3.800053 5.078313 20 C 3.977026 3.050321 3.737114 4.276398 4.682543 21 O 4.614537 3.875647 3.573826 4.499675 5.463571 22 O 4.687867 3.537056 4.762649 5.220346 5.312292 23 O 5.171988 5.011059 3.357113 4.451631 6.003851 6 7 8 9 10 6 H 0.000000 7 C 3.893438 0.000000 8 H 4.179246 1.080597 0.000000 9 C 3.299835 1.392678 2.218875 0.000000 10 H 2.906968 2.212246 2.689539 1.080181 0.000000 11 H 2.477005 3.715045 4.545234 2.670903 2.704415 12 H 4.253106 2.706184 2.581773 3.748394 4.370178 13 C 3.485630 3.240813 4.129633 2.992135 3.676722 14 H 4.296110 3.338268 4.358155 2.999820 3.812411 15 H 3.844836 4.325294 5.176989 4.007550 4.575329 16 C 3.971277 2.986086 3.615858 3.412564 4.212421 17 H 4.959557 3.105086 3.745450 3.748874 4.703185 18 H 4.344403 4.016289 4.528982 4.432337 5.142123 19 C 4.391750 2.299362 3.283710 1.441054 2.184388 20 C 5.132217 1.487076 2.215171 2.306118 3.327811 21 O 5.295961 2.331944 3.292744 2.305075 3.296470 22 O 6.131837 2.449049 2.819800 3.488405 4.483457 23 O 4.881848 3.480614 4.427201 2.406217 2.768899 11 12 13 14 15 11 H 0.000000 12 H 4.869492 0.000000 13 C 2.212968 3.545830 0.000000 14 H 2.517500 4.168359 1.093172 0.000000 15 H 2.545252 4.287659 1.098122 1.736855 0.000000 16 C 3.539919 2.237434 1.564953 2.217351 2.193402 17 H 4.287772 2.499973 2.228028 2.398030 2.873143 18 H 4.143035 2.629124 2.181539 2.955904 2.293332 19 C 2.901080 4.661474 3.094258 2.586200 4.039798 20 C 4.367842 3.270298 3.415714 3.113347 4.477028 21 O 3.891433 4.371116 3.237285 2.555255 4.210640 22 O 5.471899 3.420988 4.200455 3.892103 5.185462 23 O 2.997940 5.802889 3.696150 3.052944 4.441673 16 17 18 19 20 16 C 0.000000 17 H 1.093353 0.000000 18 H 1.098517 1.746462 0.000000 19 C 3.805510 3.876333 4.855172 0.000000 20 C 3.104288 2.714846 4.162596 2.270031 0.000000 21 O 3.531519 3.205731 4.591535 1.399969 1.401206 22 O 3.539405 2.838384 4.461020 3.414015 1.206248 23 O 4.719886 4.830493 5.698729 1.209373 3.413286 21 22 23 21 O 0.000000 22 O 2.280493 0.000000 23 O 2.276485 4.490856 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.397187 -0.316083 -0.842451 2 6 0 -1.619845 -1.254165 -0.172043 3 6 0 -1.215883 1.389254 0.348122 4 6 0 -2.207933 1.028658 -0.560842 5 1 0 -2.958881 -0.602941 -1.728912 6 1 0 -2.630628 1.775897 -1.229305 7 6 0 0.412945 -0.650759 -1.146454 8 1 0 0.157790 -1.235358 -2.018711 9 6 0 0.496707 0.736692 -1.059774 10 1 0 0.197160 1.446322 -1.817064 11 1 0 -0.921496 2.432627 0.438967 12 1 0 -1.636101 -2.293173 -0.492759 13 6 0 -0.946638 0.520259 1.552271 14 1 0 0.078283 0.650531 1.909471 15 1 0 -1.578765 0.903271 2.364422 16 6 0 -1.283962 -0.984847 1.287801 17 1 0 -0.501869 -1.661016 1.643537 18 1 0 -2.185644 -1.249267 1.856828 19 6 0 1.570641 1.073628 -0.159898 20 6 0 1.429649 -1.191559 -0.205581 21 8 0 2.029760 -0.103774 0.442470 22 8 0 1.742872 -2.330148 0.040471 23 8 0 2.046017 2.149752 0.120386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960137 0.8447012 0.6543871 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.2408838670 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= 215 RedAO= T EigKep= 8.07D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999659 -0.019940 0.016346 0.004161 Ang= -2.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676499999 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004888318 -0.015662028 0.000376373 2 6 0.001916494 0.001406906 0.003893942 3 6 -0.005621668 0.003399671 0.001304379 4 6 -0.002492461 0.014475493 -0.005169857 5 1 0.000090800 -0.000340305 0.000228052 6 1 0.000071633 0.001072004 0.000442220 7 6 0.004108603 -0.003048891 0.000412756 8 1 -0.002055786 0.000371919 0.001514953 9 6 -0.016806620 -0.011426301 0.000398129 10 1 0.000256727 -0.000311942 -0.000382018 11 1 -0.000480223 -0.000278772 0.000112553 12 1 0.000495865 0.000591233 0.000941169 13 6 0.003199512 -0.003726937 -0.000948555 14 1 0.000445412 -0.000444418 -0.000689580 15 1 -0.000327134 -0.001214912 0.000348431 16 6 -0.002953997 -0.000892571 -0.001248408 17 1 0.000307657 0.001470485 -0.002216842 18 1 0.000567244 -0.000171632 -0.000076528 19 6 0.014462329 0.023226003 -0.002710428 20 6 0.001947709 -0.003479764 0.003581753 21 8 0.002520901 -0.002622425 -0.001264095 22 8 -0.005338079 0.005173982 -0.001652678 23 8 0.000796765 -0.007566797 0.002804277 ------------------------------------------------------------------- Cartesian Forces: Max 0.023226003 RMS 0.005379506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020079534 RMS 0.002474744 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05235 -0.00269 0.00327 0.00417 0.00678 Eigenvalues --- 0.00858 0.01107 0.01433 0.01769 0.01848 Eigenvalues --- 0.02223 0.02412 0.02748 0.03060 0.03124 Eigenvalues --- 0.03279 0.03541 0.03674 0.03792 0.03875 Eigenvalues --- 0.04081 0.04163 0.04359 0.04696 0.05138 Eigenvalues --- 0.05672 0.05848 0.06498 0.06730 0.07643 Eigenvalues --- 0.08394 0.08957 0.09106 0.10097 0.10508 Eigenvalues --- 0.10665 0.13715 0.16073 0.17199 0.17763 Eigenvalues --- 0.19150 0.20333 0.21422 0.23150 0.23834 Eigenvalues --- 0.24642 0.29765 0.31067 0.38426 0.38862 Eigenvalues --- 0.39055 0.39067 0.39104 0.39198 0.39291 Eigenvalues --- 0.39432 0.39580 0.39816 0.40629 0.43390 Eigenvalues --- 0.60089 0.62297 0.68756 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60644 0.57462 0.18251 0.14016 0.13671 D72 D6 D33 D73 D20 1 -0.13196 -0.11953 0.11698 -0.10918 0.09122 RFO step: Lambda0=3.340808428D-04 Lambda=-4.77201102D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.928 Iteration 1 RMS(Cart)= 0.05945904 RMS(Int)= 0.00221958 Iteration 2 RMS(Cart)= 0.00283799 RMS(Int)= 0.00065727 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00065727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62781 -0.00045 0.00000 0.01353 0.01399 2.64180 R2 2.62083 0.01554 0.00000 0.03987 0.04065 2.66149 R3 2.05590 0.00014 0.00000 -0.00021 -0.00021 2.05569 R4 4.40991 -0.00190 0.00000 -0.20767 -0.20767 4.20225 R5 2.05508 -0.00039 0.00000 -0.00085 -0.00085 2.05423 R6 2.87617 -0.00375 0.00000 -0.03029 -0.03105 2.84512 R7 2.63236 -0.00227 0.00000 -0.00680 -0.00649 2.62587 R8 4.36726 -0.00017 0.00000 0.05295 0.05312 4.42038 R9 2.05585 -0.00020 0.00000 -0.00079 -0.00079 2.05506 R10 2.85193 0.00208 0.00000 0.00525 0.00531 2.85725 R11 2.05614 0.00001 0.00000 -0.00054 -0.00054 2.05560 R12 2.04203 -0.00004 0.00000 0.00036 0.00036 2.04239 R13 2.63178 0.00288 0.00000 0.00880 0.00923 2.64101 R14 2.81017 -0.00060 0.00000 -0.00008 0.00029 2.81046 R15 2.04125 -0.00009 0.00000 -0.00163 -0.00163 2.03962 R16 2.72320 0.02008 0.00000 0.12630 0.12619 2.84939 R17 2.06579 0.00045 0.00000 0.00052 0.00052 2.06631 R18 2.07515 -0.00032 0.00000 0.00032 0.00032 2.07547 R19 2.95733 -0.00164 0.00000 -0.01758 -0.01856 2.93877 R20 2.06614 0.00012 0.00000 0.00059 0.00059 2.06673 R21 2.07590 -0.00018 0.00000 -0.00099 -0.00099 2.07490 R22 2.64556 0.00105 0.00000 0.01297 0.01245 2.65801 R23 2.28538 -0.00806 0.00000 -0.02563 -0.02563 2.25976 R24 2.64790 0.00049 0.00000 -0.01124 -0.01143 2.63646 R25 2.27948 -0.00761 0.00000 -0.01409 -0.01409 2.26539 A1 2.07137 -0.00086 0.00000 -0.00436 -0.00523 2.06614 A2 2.09852 0.00016 0.00000 0.00510 0.00548 2.10400 A3 2.08468 0.00081 0.00000 0.00013 0.00057 2.08524 A4 1.68223 0.00031 0.00000 0.02464 0.02460 1.70684 A5 2.08746 -0.00056 0.00000 -0.00584 -0.00588 2.08158 A6 2.05603 0.00121 0.00000 -0.01683 -0.01813 2.03790 A7 1.70815 0.00072 0.00000 0.00065 0.00078 1.70893 A8 1.73403 -0.00230 0.00000 0.02450 0.02453 1.75856 A9 2.04342 -0.00008 0.00000 -0.00028 -0.00026 2.04316 A10 1.62796 0.00127 0.00000 -0.00595 -0.00578 1.62218 A11 2.08917 -0.00026 0.00000 0.01287 0.01334 2.10252 A12 2.09283 -0.00023 0.00000 0.01169 0.01016 2.10299 A13 1.69225 0.00105 0.00000 0.02625 0.02597 1.71822 A14 1.76326 -0.00359 0.00000 -0.05389 -0.05379 1.70947 A15 2.02343 0.00099 0.00000 -0.01016 -0.00986 2.01357 A16 2.07223 -0.00208 0.00000 -0.01361 -0.01460 2.05763 A17 2.08075 0.00219 0.00000 0.01411 0.01460 2.09534 A18 2.09414 0.00000 0.00000 0.00014 0.00066 2.09479 A19 1.56227 -0.00068 0.00000 -0.03994 -0.03925 1.52303 A20 1.85876 0.00146 0.00000 0.05388 0.05272 1.91148 A21 1.81042 -0.00165 0.00000 0.03385 0.03342 1.84384 A22 2.21856 -0.00001 0.00000 -0.02050 -0.02021 2.19835 A23 2.06622 0.00047 0.00000 -0.00849 -0.00861 2.05761 A24 1.85647 -0.00003 0.00000 0.00471 0.00344 1.85991 A25 1.84902 -0.00011 0.00000 -0.05341 -0.05363 1.79540 A26 1.60690 0.00002 0.00000 0.02965 0.03047 1.63737 A27 1.67681 -0.00005 0.00000 -0.00448 -0.00578 1.67103 A28 2.20704 0.00090 0.00000 0.01391 0.01359 2.22063 A29 1.89296 -0.00209 0.00000 -0.01293 -0.01274 1.88023 A30 2.08386 0.00130 0.00000 0.01149 0.01118 2.09504 A31 1.93838 -0.00082 0.00000 -0.00990 -0.00875 1.92963 A32 1.86144 -0.00039 0.00000 0.00387 0.00461 1.86605 A33 1.96113 0.00238 0.00000 0.01001 0.00703 1.96816 A34 1.83017 0.00088 0.00000 0.00426 0.00381 1.83398 A35 1.95188 -0.00083 0.00000 -0.00535 -0.00453 1.94734 A36 1.91384 -0.00134 0.00000 -0.00281 -0.00191 1.91193 A37 1.96043 0.00130 0.00000 -0.00965 -0.01349 1.94693 A38 1.93960 -0.00031 0.00000 0.01329 0.01438 1.95398 A39 1.84742 0.00002 0.00000 0.00020 0.00137 1.84878 A40 1.96667 -0.00126 0.00000 -0.01120 -0.00966 1.95701 A41 1.89746 -0.00039 0.00000 0.00149 0.00223 1.89969 A42 1.84393 0.00067 0.00000 0.00745 0.00682 1.85075 A43 1.89278 -0.00347 0.00000 -0.02385 -0.02411 1.86866 A44 2.27275 0.00277 0.00000 0.01744 0.01748 2.29023 A45 2.11733 0.00072 0.00000 0.00690 0.00694 2.12426 A46 1.87875 0.00458 0.00000 0.02558 0.02610 1.90485 A47 2.27820 -0.00209 0.00000 -0.01747 -0.01786 2.26033 A48 2.12613 -0.00249 0.00000 -0.00777 -0.00816 2.11797 A49 1.88962 0.00115 0.00000 0.01298 0.01277 1.90239 D1 -1.17248 0.00053 0.00000 -0.01596 -0.01563 -1.18811 D2 -2.96718 -0.00037 0.00000 -0.03029 -0.03001 -2.99718 D3 0.64467 -0.00165 0.00000 0.02231 0.02186 0.66653 D4 1.71300 0.00114 0.00000 -0.01216 -0.01196 1.70105 D5 -0.08169 0.00024 0.00000 -0.02648 -0.02633 -0.10802 D6 -2.75303 -0.00104 0.00000 0.02612 0.02554 -2.72750 D7 0.03779 0.00035 0.00000 0.02823 0.02796 0.06574 D8 2.89419 0.00078 0.00000 0.03068 0.03054 2.92473 D9 -2.84977 -0.00016 0.00000 0.02371 0.02357 -2.82619 D10 0.00663 0.00027 0.00000 0.02616 0.02616 0.03279 D11 -1.41393 0.00117 0.00000 -0.03257 -0.03262 -1.44655 D12 0.83433 0.00124 0.00000 -0.05711 -0.05813 0.77620 D13 2.78943 0.00107 0.00000 -0.01707 -0.01625 2.77318 D14 0.70051 0.00082 0.00000 -0.03281 -0.03269 0.66782 D15 2.94877 0.00089 0.00000 -0.05736 -0.05820 2.89057 D16 -1.37931 0.00072 0.00000 -0.01731 -0.01633 -1.39564 D17 2.78169 0.00035 0.00000 -0.02679 -0.02638 2.75531 D18 -1.25324 0.00042 0.00000 -0.05133 -0.05189 -1.30513 D19 0.70186 0.00025 0.00000 -0.01129 -0.01002 0.69185 D20 -0.70350 0.00085 0.00000 -0.11966 -0.11894 -0.82244 D21 -2.92483 0.00176 0.00000 -0.10767 -0.10675 -3.03158 D22 1.36473 0.00110 0.00000 -0.12300 -0.12272 1.24201 D23 1.08323 0.00023 0.00000 -0.08161 -0.08174 1.00149 D24 -1.13810 0.00114 0.00000 -0.06962 -0.06955 -1.20766 D25 -3.13173 0.00048 0.00000 -0.08495 -0.08552 3.06594 D26 2.89645 -0.00026 0.00000 -0.06703 -0.06685 2.82959 D27 0.67512 0.00064 0.00000 -0.05505 -0.05467 0.62045 D28 -1.31851 -0.00001 0.00000 -0.07038 -0.07063 -1.38914 D29 1.19191 -0.00095 0.00000 -0.03966 -0.03963 1.15227 D30 -1.66225 -0.00175 0.00000 -0.04443 -0.04455 -1.70680 D31 2.93591 0.00097 0.00000 -0.01063 -0.01057 2.92534 D32 0.08176 0.00017 0.00000 -0.01540 -0.01549 0.06627 D33 -0.63566 0.00254 0.00000 0.02471 0.02504 -0.61062 D34 2.79337 0.00174 0.00000 0.01994 0.02012 2.81350 D35 -1.18972 -0.00081 0.00000 -0.05175 -0.05052 -1.24024 D36 1.06091 0.00014 0.00000 -0.03983 -0.03943 1.02148 D37 -3.13044 0.00146 0.00000 -0.02442 -0.02424 3.12851 D38 2.99103 -0.00091 0.00000 -0.06742 -0.06678 2.92425 D39 -1.04153 0.00004 0.00000 -0.05550 -0.05568 -1.09722 D40 1.05031 0.00135 0.00000 -0.04009 -0.04049 1.00982 D41 0.92794 -0.00138 0.00000 -0.05121 -0.05030 0.87764 D42 -3.10463 -0.00043 0.00000 -0.03929 -0.03921 3.13935 D43 -1.01278 0.00088 0.00000 -0.02388 -0.02401 -1.03680 D44 2.70371 -0.00079 0.00000 -0.11887 -0.11908 2.58463 D45 -1.59492 -0.00037 0.00000 -0.11661 -0.11641 -1.71134 D46 0.50260 -0.00088 0.00000 -0.11169 -0.11157 0.39102 D47 0.95268 0.00000 0.00000 -0.08189 -0.08170 0.87098 D48 2.93723 0.00041 0.00000 -0.07964 -0.07903 2.85820 D49 -1.24844 -0.00010 0.00000 -0.07472 -0.07419 -1.32263 D50 -0.85227 0.00044 0.00000 -0.07957 -0.07996 -0.93223 D51 1.13228 0.00085 0.00000 -0.07732 -0.07729 1.05499 D52 -3.05339 0.00034 0.00000 -0.07240 -0.07245 -3.12584 D53 0.19276 -0.00054 0.00000 0.05885 0.05978 0.25254 D54 -1.63866 -0.00092 0.00000 0.05724 0.05808 -1.58057 D55 1.97652 -0.00140 0.00000 0.02760 0.02861 2.00513 D56 1.97818 -0.00023 0.00000 0.04099 0.04097 2.01915 D57 0.14677 -0.00061 0.00000 0.03938 0.03927 0.18603 D58 -2.52124 -0.00108 0.00000 0.00974 0.00979 -2.51145 D59 -1.73026 0.00071 0.00000 -0.00395 -0.00382 -1.73407 D60 2.72152 0.00033 0.00000 -0.00556 -0.00552 2.71600 D61 0.05350 -0.00015 0.00000 -0.03520 -0.03499 0.01852 D62 -1.91083 -0.00140 0.00000 -0.06301 -0.06251 -1.97334 D63 1.21487 -0.00088 0.00000 -0.03819 -0.03785 1.17701 D64 2.67920 0.00020 0.00000 -0.03271 -0.03240 2.64680 D65 -0.47829 0.00071 0.00000 -0.00790 -0.00774 -0.48603 D66 0.04594 -0.00048 0.00000 0.01271 0.01303 0.05897 D67 -3.11155 0.00004 0.00000 0.03753 0.03769 -3.07386 D68 1.76808 0.00018 0.00000 -0.01509 -0.01556 1.75253 D69 -1.34569 -0.00039 0.00000 -0.03588 -0.03610 -1.38179 D70 -0.13553 0.00079 0.00000 0.04721 0.04682 -0.08871 D71 3.03388 0.00022 0.00000 0.02642 0.02627 3.06016 D72 -2.84252 0.00039 0.00000 0.01860 0.01845 -2.82406 D73 0.32690 -0.00018 0.00000 -0.00219 -0.00210 0.32480 D74 0.13825 0.00032 0.00000 0.15539 0.15553 0.29378 D75 2.34506 -0.00006 0.00000 0.15633 0.15621 2.50127 D76 -1.90025 -0.00022 0.00000 0.15987 0.16033 -1.73992 D77 -2.05554 0.00020 0.00000 0.16500 0.16531 -1.89023 D78 0.15127 -0.00018 0.00000 0.16594 0.16599 0.31727 D79 2.18915 -0.00034 0.00000 0.16948 0.17011 2.35926 D80 2.20515 0.00044 0.00000 0.16468 0.16448 2.36964 D81 -1.87123 0.00007 0.00000 0.16562 0.16517 -1.70606 D82 0.16665 -0.00010 0.00000 0.16916 0.16928 0.33594 D83 0.16423 -0.00114 0.00000 -0.03824 -0.03816 0.12607 D84 -3.00223 -0.00058 0.00000 -0.01940 -0.01972 -3.02195 D85 -0.12986 0.00031 0.00000 0.01181 0.01263 -0.11723 D86 3.02595 -0.00015 0.00000 -0.01024 -0.00951 3.01644 Item Value Threshold Converged? Maximum Force 0.020080 0.000450 NO RMS Force 0.002475 0.000300 NO Maximum Displacement 0.261878 0.001800 NO RMS Displacement 0.059641 0.001200 NO Predicted change in Energy=-3.169961D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657916 -1.157274 0.601675 2 6 0 0.688862 -1.483596 0.786198 3 6 0 0.039733 1.113357 0.280644 4 6 0 -0.995689 0.192171 0.381468 5 1 0 -1.391542 -1.933345 0.394619 6 1 0 -1.993298 0.454732 0.036360 7 6 0 1.392348 -1.038172 -1.275767 8 1 0 1.046287 -2.024317 -1.551200 9 6 0 0.843777 0.173520 -1.704781 10 1 0 -0.085451 0.318550 -2.234341 11 1 0 -0.151173 2.119653 -0.084814 12 1 0 0.982145 -2.529736 0.821700 13 6 0 1.293257 0.952531 1.110658 14 1 0 2.162569 1.340042 0.572371 15 1 0 1.183551 1.607517 1.985418 16 6 0 1.518921 -0.512053 1.582353 17 1 0 2.577869 -0.785422 1.585155 18 1 0 1.178522 -0.606245 2.621989 19 6 0 1.976790 1.151647 -1.886713 20 6 0 2.859387 -0.822479 -1.161168 21 8 0 3.148828 0.512860 -1.443227 22 8 0 3.726093 -1.604194 -0.887586 23 8 0 1.991374 2.271548 -2.305729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397980 0.000000 3 C 2.396986 2.724173 0.000000 4 C 1.408397 2.410335 1.389549 0.000000 5 H 1.087826 2.164183 3.368075 2.162103 0.000000 6 H 2.168269 3.393134 2.150971 1.087778 2.488649 7 C 2.782545 2.223734 2.980110 3.156405 3.367724 8 H 2.879400 2.425605 3.770119 3.580180 3.120497 9 C 3.057097 2.995832 2.339165 2.781442 3.720620 10 H 3.247885 3.601519 2.640556 2.772537 3.699775 11 H 3.386194 3.801016 1.087491 2.155415 4.265579 12 H 2.149852 1.087053 3.801711 3.393289 2.484445 13 C 2.918462 2.530866 1.511989 2.519749 4.006137 14 H 3.767305 3.192251 2.154745 3.365805 4.835117 15 H 3.598585 3.352287 2.111580 3.053677 4.658266 16 C 2.473188 1.505575 2.554290 2.874250 3.449866 17 H 3.402324 2.166593 3.427717 3.895493 4.300154 18 H 2.785284 2.092759 3.120219 3.222513 3.650698 19 C 4.297078 3.968340 2.907076 3.860165 5.105616 20 C 3.948560 2.990065 3.711701 4.274441 4.660997 21 O 4.632740 3.873965 3.605385 4.539755 5.475085 22 O 4.651577 3.469995 4.726424 5.208901 5.286073 23 O 5.218100 5.035639 3.440877 4.524089 6.034660 6 7 8 9 10 6 H 0.000000 7 C 3.925944 0.000000 8 H 4.231443 1.080788 0.000000 9 C 3.340606 1.397562 2.212483 0.000000 10 H 2.968924 2.223386 2.690081 1.079320 0.000000 11 H 2.485974 3.711156 4.555950 2.720598 2.805130 12 H 4.286848 2.606223 2.426977 3.702681 4.311830 13 C 3.493331 3.109299 4.001013 2.955604 3.673117 14 H 4.282792 3.108818 4.132136 2.878438 3.738271 15 H 3.901295 4.204592 5.071166 3.973584 4.591096 16 C 3.957328 2.908895 3.511336 3.425067 4.222684 17 H 4.983203 3.107123 3.703691 3.840615 4.785454 18 H 4.227480 3.927439 4.409526 4.409198 5.102628 19 C 4.466039 2.347368 3.326432 1.507830 2.251163 20 C 5.158865 1.487232 2.209948 2.313052 3.335523 21 O 5.351076 2.349248 3.296908 2.344530 3.335293 22 O 6.148519 2.432577 2.792534 3.483650 4.476445 23 O 4.966268 3.517656 4.462842 2.465733 2.851754 11 12 13 14 15 11 H 0.000000 12 H 4.870626 0.000000 13 C 2.208553 3.508058 0.000000 14 H 2.528456 4.053486 1.093445 0.000000 15 H 2.515876 4.302519 1.098293 1.739748 0.000000 16 C 3.534761 2.222109 1.555129 2.205584 2.183463 17 H 4.321566 2.484317 2.212658 2.390775 2.798302 18 H 4.065143 2.641860 2.174182 2.992877 2.303473 19 C 2.951627 4.677329 3.080763 2.473277 3.978750 20 C 4.344899 3.220331 3.280948 2.857832 4.314431 21 O 3.913704 4.368272 3.187286 2.391563 4.100756 22 O 5.435501 3.362668 4.055677 3.639313 5.003375 23 O 3.089667 5.818220 3.728120 3.029929 4.416725 16 17 18 19 20 16 C 0.000000 17 H 1.093668 0.000000 18 H 1.097992 1.750800 0.000000 19 C 3.874528 4.020871 4.904673 0.000000 20 C 3.069222 2.760963 4.145400 2.280914 0.000000 21 O 3.586249 3.344044 4.654083 1.406557 1.395157 22 O 3.487833 2.846621 4.450071 3.413646 1.198793 23 O 4.805084 4.982773 5.764098 1.195811 3.411227 21 22 23 21 O 0.000000 22 O 2.263601 0.000000 23 O 2.275213 4.476802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.409910 -0.205809 -0.838907 2 6 0 -1.635334 -1.188739 -0.215826 3 6 0 -1.179545 1.420486 0.420819 4 6 0 -2.201252 1.139495 -0.478073 5 1 0 -2.979443 -0.437124 -1.736397 6 1 0 -2.633675 1.937653 -1.077420 7 6 0 0.324035 -0.643736 -1.115180 8 1 0 0.030527 -1.223847 -1.978561 9 6 0 0.486320 0.743802 -1.075405 10 1 0 0.197223 1.457067 -1.832114 11 1 0 -0.848158 2.444506 0.576392 12 1 0 -1.685856 -2.212980 -0.576468 13 6 0 -0.857400 0.458018 1.541527 14 1 0 0.209709 0.487571 1.778231 15 1 0 -1.360341 0.835917 2.441799 16 6 0 -1.337839 -0.991377 1.246809 17 1 0 -0.639391 -1.742216 1.626966 18 1 0 -2.285730 -1.164723 1.773156 19 6 0 1.644437 1.044524 -0.157863 20 6 0 1.354586 -1.217316 -0.209185 21 8 0 2.052247 -0.177673 0.406343 22 8 0 1.621272 -2.364767 0.012939 23 8 0 2.184800 2.075201 0.117232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2101890 0.8445840 0.6525571 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1800987044 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= 215 RedAO= T EigKep= 8.47D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.012283 -0.006614 0.019537 Ang= -2.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.675702869 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409236 0.002144476 -0.001473754 2 6 -0.005666133 -0.002419753 -0.001019649 3 6 0.001235230 0.002799557 -0.000795250 4 6 0.001116878 -0.005963566 -0.001452675 5 1 -0.000044365 0.000019931 0.000443529 6 1 -0.000025640 -0.000493975 0.000378202 7 6 -0.000546436 0.000067806 -0.003081373 8 1 0.000248681 0.000567131 -0.001518089 9 6 0.012771309 0.012931308 0.002450187 10 1 0.000120395 0.000509064 -0.000618123 11 1 -0.001672649 -0.000219837 -0.000090897 12 1 -0.000096389 -0.000110140 0.000927349 13 6 0.002069146 0.000803512 0.000923444 14 1 -0.000131738 0.000398936 0.001766002 15 1 0.000030584 -0.000890488 0.000355129 16 6 0.001189654 0.004332796 0.003283679 17 1 0.000106288 0.000916980 -0.002322298 18 1 0.001067439 0.000174244 0.000733934 19 6 -0.010289225 -0.019897023 0.003049542 20 6 -0.003252635 -0.000747666 -0.001236826 21 8 -0.002572957 0.002355684 -0.001732171 22 8 0.004491120 -0.003835130 0.002467260 23 8 -0.000557795 0.006556152 -0.001437152 ------------------------------------------------------------------- Cartesian Forces: Max 0.019897023 RMS 0.004033898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016195630 RMS 0.001787740 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05256 -0.00151 0.00322 0.00410 0.00668 Eigenvalues --- 0.00923 0.01108 0.01439 0.01766 0.01842 Eigenvalues --- 0.02224 0.02428 0.02744 0.03071 0.03109 Eigenvalues --- 0.03284 0.03521 0.03643 0.03794 0.03870 Eigenvalues --- 0.04078 0.04153 0.04342 0.04678 0.05128 Eigenvalues --- 0.05668 0.05842 0.06495 0.06734 0.07623 Eigenvalues --- 0.08355 0.08917 0.09054 0.10115 0.10497 Eigenvalues --- 0.10654 0.13647 0.16105 0.16679 0.18158 Eigenvalues --- 0.19479 0.20362 0.21883 0.23126 0.23825 Eigenvalues --- 0.25137 0.29693 0.30609 0.38423 0.38841 Eigenvalues --- 0.39052 0.39067 0.39103 0.39199 0.39291 Eigenvalues --- 0.39417 0.39577 0.39816 0.40555 0.43314 Eigenvalues --- 0.60094 0.62556 0.68665 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.59912 0.58045 0.18415 0.13972 0.13548 D72 D6 D33 D73 D20 1 -0.13151 -0.11978 0.11545 -0.10934 0.09655 RFO step: Lambda0=6.029013609D-06 Lambda=-3.74760927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08604827 RMS(Int)= 0.00366326 Iteration 2 RMS(Cart)= 0.00443450 RMS(Int)= 0.00097919 Iteration 3 RMS(Cart)= 0.00001061 RMS(Int)= 0.00097915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64180 -0.00222 0.00000 -0.00875 -0.00820 2.63359 R2 2.66149 -0.00375 0.00000 -0.00424 -0.00279 2.65869 R3 2.05569 -0.00007 0.00000 -0.00016 -0.00016 2.05553 R4 4.20225 0.00171 0.00000 0.12656 0.12651 4.32876 R5 2.05423 0.00011 0.00000 0.00058 0.00058 2.05482 R6 2.84512 0.00579 0.00000 0.01027 0.00971 2.85484 R7 2.62587 0.00237 0.00000 0.00202 0.00285 2.62872 R8 4.42038 0.00019 0.00000 -0.10546 -0.10555 4.31483 R9 2.05506 0.00012 0.00000 0.00011 0.00011 2.05517 R10 2.85725 0.00220 0.00000 0.00305 0.00267 2.85992 R11 2.05560 -0.00021 0.00000 -0.00007 -0.00007 2.05553 R12 2.04239 -0.00021 0.00000 -0.00061 -0.00061 2.04178 R13 2.64101 0.00065 0.00000 0.00189 0.00209 2.64310 R14 2.81046 -0.00147 0.00000 -0.01065 -0.01053 2.79993 R15 2.03962 0.00027 0.00000 0.00100 0.00100 2.04062 R16 2.84939 -0.01620 0.00000 -0.02844 -0.02830 2.82108 R17 2.06631 -0.00083 0.00000 0.00028 0.00028 2.06660 R18 2.07547 -0.00025 0.00000 -0.00051 -0.00051 2.07497 R19 2.93877 -0.00130 0.00000 0.00877 0.00756 2.94633 R20 2.06673 -0.00013 0.00000 -0.00049 -0.00049 2.06624 R21 2.07490 0.00035 0.00000 0.00018 0.00018 2.07508 R22 2.65801 -0.00127 0.00000 -0.01152 -0.01186 2.64614 R23 2.25976 0.00663 0.00000 0.00765 0.00765 2.26740 R24 2.63646 0.00054 0.00000 0.00811 0.00775 2.64421 R25 2.26539 0.00631 0.00000 0.00414 0.00414 2.26953 A1 2.06614 0.00007 0.00000 0.00638 0.00482 2.07096 A2 2.10400 -0.00014 0.00000 -0.00510 -0.00439 2.09961 A3 2.08524 0.00013 0.00000 -0.00077 0.00004 2.08528 A4 1.70684 -0.00018 0.00000 -0.02886 -0.02903 1.67781 A5 2.08158 -0.00033 0.00000 0.00273 0.00308 2.08467 A6 2.03790 0.00005 0.00000 0.03091 0.02887 2.06677 A7 1.70893 -0.00013 0.00000 0.00368 0.00421 1.71314 A8 1.75856 0.00025 0.00000 -0.03091 -0.03074 1.72782 A9 2.04316 0.00030 0.00000 -0.00506 -0.00509 2.03807 A10 1.62218 -0.00167 0.00000 0.02160 0.02161 1.64379 A11 2.10252 -0.00009 0.00000 -0.00717 -0.00666 2.09585 A12 2.10299 0.00006 0.00000 -0.01455 -0.01631 2.08668 A13 1.71822 0.00027 0.00000 -0.01212 -0.01143 1.70679 A14 1.70947 0.00136 0.00000 0.03423 0.03362 1.74310 A15 2.01357 0.00007 0.00000 0.00486 0.00505 2.01862 A16 2.05763 0.00131 0.00000 0.00582 0.00456 2.06219 A17 2.09534 -0.00116 0.00000 -0.00536 -0.00478 2.09056 A18 2.09479 0.00006 0.00000 0.00154 0.00217 2.09697 A19 1.52303 0.00089 0.00000 0.02317 0.02481 1.54784 A20 1.91148 -0.00133 0.00000 -0.03415 -0.03698 1.87450 A21 1.84384 0.00011 0.00000 -0.04377 -0.04334 1.80049 A22 2.19835 0.00018 0.00000 0.01143 0.01092 2.20927 A23 2.05761 -0.00071 0.00000 0.01306 0.01245 2.07006 A24 1.85991 0.00065 0.00000 0.00668 0.00651 1.86642 A25 1.79540 0.00089 0.00000 0.05697 0.05465 1.85005 A26 1.63737 -0.00039 0.00000 -0.02106 -0.01980 1.61757 A27 1.67103 0.00021 0.00000 0.02335 0.02398 1.69501 A28 2.22063 -0.00078 0.00000 -0.01017 -0.01084 2.20979 A29 1.88023 0.00095 0.00000 -0.00510 -0.00530 1.87493 A30 2.09504 -0.00046 0.00000 -0.00919 -0.00991 2.08514 A31 1.92963 0.00038 0.00000 -0.00034 0.00114 1.93077 A32 1.86605 0.00135 0.00000 -0.00954 -0.00807 1.85798 A33 1.96816 -0.00132 0.00000 0.01076 0.00609 1.97425 A34 1.83398 -0.00044 0.00000 0.00541 0.00468 1.83866 A35 1.94734 0.00062 0.00000 -0.00202 -0.00091 1.94644 A36 1.91193 -0.00053 0.00000 -0.00515 -0.00350 1.90843 A37 1.94693 0.00053 0.00000 0.01907 0.01394 1.96087 A38 1.95398 0.00019 0.00000 -0.01472 -0.01287 1.94112 A39 1.84878 0.00000 0.00000 0.00426 0.00552 1.85430 A40 1.95701 -0.00075 0.00000 -0.00083 0.00055 1.95755 A41 1.89969 -0.00036 0.00000 -0.00171 -0.00014 1.89956 A42 1.85075 0.00041 0.00000 -0.00688 -0.00768 1.84307 A43 1.86866 0.00252 0.00000 0.00933 0.00956 1.87822 A44 2.29023 -0.00181 0.00000 -0.00972 -0.00983 2.28040 A45 2.12426 -0.00071 0.00000 0.00036 0.00023 2.12449 A46 1.90485 -0.00425 0.00000 -0.01074 -0.01053 1.89433 A47 2.26033 0.00220 0.00000 0.01057 0.01042 2.27076 A48 2.11797 0.00206 0.00000 0.00027 0.00012 2.11809 A49 1.90239 0.00012 0.00000 -0.00181 -0.00188 1.90051 D1 -1.18811 -0.00055 0.00000 0.01445 0.01509 -1.17302 D2 -2.99718 -0.00019 0.00000 0.02696 0.02696 -2.97022 D3 0.66653 -0.00034 0.00000 -0.02867 -0.02952 0.63701 D4 1.70105 -0.00029 0.00000 0.01664 0.01722 1.71827 D5 -0.10802 0.00007 0.00000 0.02915 0.02909 -0.07893 D6 -2.72750 -0.00008 0.00000 -0.02648 -0.02739 -2.75489 D7 0.06574 -0.00074 0.00000 -0.02892 -0.02909 0.03665 D8 2.92473 0.00007 0.00000 -0.02085 -0.02100 2.90373 D9 -2.82619 -0.00096 0.00000 -0.03042 -0.03054 -2.85674 D10 0.03279 -0.00014 0.00000 -0.02235 -0.02245 0.01034 D11 -1.44655 0.00070 0.00000 0.08887 0.08819 -1.35836 D12 0.77620 0.00097 0.00000 0.10353 0.10183 0.87802 D13 2.77318 0.00116 0.00000 0.07268 0.07283 2.84601 D14 0.66782 0.00028 0.00000 0.08553 0.08542 0.75324 D15 2.89057 0.00055 0.00000 0.10019 0.09906 2.98962 D16 -1.39564 0.00074 0.00000 0.06934 0.07006 -1.32558 D17 2.75531 0.00063 0.00000 0.07301 0.07328 2.82859 D18 -1.30513 0.00090 0.00000 0.08768 0.08692 -1.21821 D19 0.69185 0.00109 0.00000 0.05682 0.05792 0.74977 D20 -0.82244 0.00045 0.00000 0.14337 0.14356 -0.67888 D21 -3.03158 0.00088 0.00000 0.14096 0.14203 -2.88956 D22 1.24201 0.00029 0.00000 0.15411 0.15444 1.39645 D23 1.00149 0.00040 0.00000 0.10218 0.10060 1.10208 D24 -1.20766 0.00083 0.00000 0.09977 0.09906 -1.10859 D25 3.06594 0.00024 0.00000 0.11292 0.11147 -3.10578 D26 2.82959 0.00049 0.00000 0.08694 0.08644 2.91603 D27 0.62045 0.00092 0.00000 0.08452 0.08490 0.70535 D28 -1.38914 0.00033 0.00000 0.09768 0.09731 -1.29183 D29 1.15227 0.00082 0.00000 0.02828 0.02753 1.17980 D30 -1.70680 0.00021 0.00000 0.02138 0.02057 -1.68623 D31 2.92534 0.00010 0.00000 0.02601 0.02606 2.95140 D32 0.06627 -0.00050 0.00000 0.01911 0.01910 0.08537 D33 -0.61062 0.00024 0.00000 -0.02260 -0.02181 -0.63243 D34 2.81350 -0.00037 0.00000 -0.02950 -0.02877 2.78472 D35 -1.24024 0.00121 0.00000 0.08860 0.09019 -1.15006 D36 1.02148 0.00050 0.00000 0.08608 0.08665 1.10813 D37 3.12851 -0.00001 0.00000 0.07667 0.07652 -3.07816 D38 2.92425 0.00161 0.00000 0.09332 0.09440 3.01865 D39 -1.09722 0.00089 0.00000 0.09080 0.09087 -1.00635 D40 1.00982 0.00039 0.00000 0.08139 0.08073 1.09055 D41 0.87764 0.00114 0.00000 0.08293 0.08385 0.96149 D42 3.13935 0.00043 0.00000 0.08041 0.08032 -3.06351 D43 -1.03680 -0.00007 0.00000 0.07100 0.07018 -0.96661 D44 2.58463 -0.00050 0.00000 0.13798 0.13715 2.72178 D45 -1.71134 -0.00008 0.00000 0.13898 0.13884 -1.57249 D46 0.39102 -0.00062 0.00000 0.13271 0.13277 0.52379 D47 0.87098 0.00063 0.00000 0.09467 0.09517 0.96615 D48 2.85820 0.00104 0.00000 0.09568 0.09686 2.95506 D49 -1.32263 0.00050 0.00000 0.08940 0.09078 -1.23185 D50 -0.93223 -0.00040 0.00000 0.08939 0.08906 -0.84317 D51 1.05499 0.00001 0.00000 0.09040 0.09075 1.14574 D52 -3.12584 -0.00053 0.00000 0.08412 0.08467 -3.04116 D53 0.25254 -0.00020 0.00000 -0.10568 -0.10583 0.14671 D54 -1.58057 -0.00010 0.00000 -0.12149 -0.12069 -1.70126 D55 2.00513 0.00064 0.00000 -0.06082 -0.06059 1.94454 D56 2.01915 0.00000 0.00000 -0.09664 -0.09760 1.92155 D57 0.18603 0.00010 0.00000 -0.11245 -0.11245 0.07358 D58 -2.51145 0.00083 0.00000 -0.05178 -0.05236 -2.56381 D59 -1.73407 -0.00003 0.00000 -0.04170 -0.04211 -1.77619 D60 2.71600 0.00007 0.00000 -0.05751 -0.05697 2.65903 D61 0.01852 0.00081 0.00000 0.00316 0.00313 0.02164 D62 -1.97334 0.00040 0.00000 0.06024 0.06183 -1.91151 D63 1.17701 0.00027 0.00000 0.04630 0.04762 1.22463 D64 2.64680 -0.00048 0.00000 0.05302 0.05325 2.70005 D65 -0.48603 -0.00060 0.00000 0.03908 0.03904 -0.44699 D66 0.05897 -0.00077 0.00000 0.00374 0.00340 0.06237 D67 -3.07386 -0.00090 0.00000 -0.01020 -0.01081 -3.08467 D68 1.75253 0.00047 0.00000 0.05838 0.05668 1.80920 D69 -1.38179 0.00109 0.00000 0.06300 0.06159 -1.32020 D70 -0.08871 -0.00073 0.00000 -0.00985 -0.00953 -0.09824 D71 3.06016 -0.00012 0.00000 -0.00522 -0.00462 3.05554 D72 -2.82406 0.00007 0.00000 0.04605 0.04587 -2.77819 D73 0.32480 0.00068 0.00000 0.05067 0.05079 0.37559 D74 0.29378 -0.00088 0.00000 -0.18417 -0.18440 0.10938 D75 2.50127 -0.00080 0.00000 -0.18931 -0.19008 2.31119 D76 -1.73992 -0.00097 0.00000 -0.19935 -0.19928 -1.93920 D77 -1.89023 -0.00086 0.00000 -0.19050 -0.18998 -2.08021 D78 0.31727 -0.00078 0.00000 -0.19564 -0.19566 0.12160 D79 2.35926 -0.00095 0.00000 -0.20568 -0.20487 2.15439 D80 2.36964 -0.00037 0.00000 -0.19278 -0.19305 2.17659 D81 -1.70606 -0.00029 0.00000 -0.19793 -0.19873 -1.90479 D82 0.33594 -0.00046 0.00000 -0.20797 -0.20793 0.12800 D83 0.12607 0.00043 0.00000 0.01262 0.01213 0.13820 D84 -3.02195 -0.00012 0.00000 0.00847 0.00769 -3.01426 D85 -0.11723 0.00058 0.00000 -0.00951 -0.00891 -0.12615 D86 3.01644 0.00070 0.00000 0.00315 0.00389 3.02033 Item Value Threshold Converged? Maximum Force 0.016196 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.354814 0.001800 NO RMS Displacement 0.085896 0.001200 NO Predicted change in Energy=-3.352206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646984 -1.165119 0.630627 2 6 0 0.698519 -1.470071 0.827738 3 6 0 0.014917 1.108472 0.238092 4 6 0 -1.002793 0.166719 0.349507 5 1 0 -1.370759 -1.959460 0.462250 6 1 0 -1.999226 0.392430 -0.023795 7 6 0 1.361729 -1.053364 -1.324870 8 1 0 0.949432 -2.010283 -1.610742 9 6 0 0.867456 0.206392 -1.678395 10 1 0 -0.034315 0.411105 -2.236050 11 1 0 -0.201135 2.101307 -0.149672 12 1 0 1.007743 -2.510926 0.885670 13 6 0 1.228970 1.005450 1.135783 14 1 0 2.088855 1.503788 0.679484 15 1 0 0.999613 1.588877 2.037263 16 6 0 1.567148 -0.461345 1.542033 17 1 0 2.628333 -0.690894 1.412673 18 1 0 1.366281 -0.587565 2.614188 19 6 0 2.037111 1.124561 -1.810614 20 6 0 2.832684 -0.921909 -1.205214 21 8 0 3.177294 0.419219 -1.406565 22 8 0 3.667457 -1.753679 -0.973538 23 8 0 2.096916 2.267590 -2.170570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393638 0.000000 3 C 2.400294 2.732010 0.000000 4 C 1.406919 2.408786 1.391059 0.000000 5 H 1.087740 2.157544 3.373804 2.160728 0.000000 6 H 2.163975 3.387012 2.153618 1.087740 2.482458 7 C 2.805598 2.290679 2.988359 3.143741 3.388406 8 H 2.878642 2.510174 3.744081 3.520384 3.111779 9 C 3.083205 3.019896 2.283308 2.758948 3.779270 10 H 3.328315 3.669150 2.571017 2.771783 3.832295 11 H 3.387800 3.810439 1.087548 2.152781 4.269929 12 H 2.148107 1.087361 3.808557 3.391093 2.478038 13 C 2.913032 2.550387 1.513403 2.510471 4.000366 14 H 3.822337 3.286160 2.156924 3.384512 4.900021 15 H 3.503484 3.303146 2.106521 2.980047 4.548629 16 C 2.495664 1.510716 2.563984 2.901927 3.470098 17 H 3.400616 2.161816 3.383387 3.879549 4.301779 18 H 2.884670 2.101458 3.216918 3.363069 3.742234 19 C 4.290298 3.935078 2.878667 3.850273 5.127443 20 C 3.941770 2.998005 3.761036 4.279388 4.639600 21 O 4.613608 3.834821 3.630509 4.540999 5.462176 22 O 4.640490 3.484196 4.795937 5.220117 5.242848 23 O 5.211447 4.991540 3.388204 4.513606 6.068316 6 7 8 9 10 6 H 0.000000 7 C 3.883186 0.000000 8 H 4.121410 1.080466 0.000000 9 C 3.315144 1.398667 2.219222 0.000000 10 H 2.958935 2.218976 2.687357 1.079851 0.000000 11 H 2.483795 3.711547 4.512616 2.658869 2.690276 12 H 4.277671 2.671382 2.546786 3.738707 4.401055 13 C 3.484489 3.211098 4.088544 2.947675 3.649438 14 H 4.294429 3.329440 4.346506 2.955443 3.768573 15 H 3.830467 4.291445 5.124882 3.966717 4.551633 16 C 3.987452 2.934590 3.566620 3.362529 4.195208 17 H 4.965011 3.038061 3.701424 3.668858 4.649439 18 H 4.387024 3.966505 4.477491 4.393798 5.146243 19 C 4.474456 2.331404 3.324190 1.492853 2.231776 20 C 5.144958 1.481657 2.212612 2.314970 3.325543 21 O 5.358090 2.339113 3.302656 2.335495 3.317008 22 O 6.133441 2.435213 2.803486 3.489801 4.470274 23 O 4.990315 3.504916 4.464339 2.449968 2.827184 11 12 13 14 15 11 H 0.000000 12 H 4.879140 0.000000 13 C 2.213255 3.532195 0.000000 14 H 2.507704 4.162841 1.093596 0.000000 15 H 2.546971 4.258476 1.098024 1.742772 0.000000 16 C 3.543427 2.223630 1.559132 2.208601 2.184207 17 H 4.271205 2.493304 2.216409 2.375969 2.870574 18 H 4.162421 2.610678 2.177666 2.939209 2.281269 19 C 2.953389 4.641800 3.057537 2.519340 4.012250 20 C 4.411129 3.197997 3.430289 3.160597 4.491977 21 O 3.977811 4.306628 3.256251 2.590866 4.239144 22 O 5.523194 3.332290 4.243613 3.979391 5.230200 23 O 3.064754 5.775908 3.643940 2.950638 4.401202 16 17 18 19 20 16 C 0.000000 17 H 1.093407 0.000000 18 H 1.098087 1.745591 0.000000 19 C 3.738477 3.746332 4.791686 0.000000 20 C 3.059586 2.635994 4.104870 2.277605 0.000000 21 O 3.473067 3.079255 4.523255 1.400279 1.399257 22 O 3.522715 2.811280 4.418937 3.412183 1.200984 23 O 4.638013 4.677035 5.619576 1.199858 3.412648 21 22 23 21 O 0.000000 22 O 2.269198 0.000000 23 O 2.273190 4.479965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.398346 -0.422099 -0.788869 2 6 0 -1.568628 -1.285576 -0.075987 3 6 0 -1.258970 1.406876 0.268526 4 6 0 -2.255427 0.964081 -0.595216 5 1 0 -2.970236 -0.787662 -1.638859 6 1 0 -2.724601 1.657767 -1.289374 7 6 0 0.376268 -0.673556 -1.120028 8 1 0 0.084849 -1.281118 -1.964628 9 6 0 0.449260 0.722721 -1.083279 10 1 0 0.165242 1.403437 -1.871972 11 1 0 -1.001659 2.462796 0.308323 12 1 0 -1.553573 -2.342912 -0.329304 13 6 0 -0.940721 0.607468 1.513537 14 1 0 0.081376 0.805984 1.847996 15 1 0 -1.588132 0.999704 2.308942 16 6 0 -1.200130 -0.920429 1.342864 17 1 0 -0.361791 -1.523703 1.701733 18 1 0 -2.057772 -1.206233 1.966210 19 6 0 1.568815 1.087867 -0.165742 20 6 0 1.424837 -1.184816 -0.206559 21 8 0 2.043280 -0.094524 0.415304 22 8 0 1.758780 -2.313196 0.033448 23 8 0 2.041008 2.157308 0.104428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2007474 0.8482611 0.6546476 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.8794187063 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= 215 RedAO= T EigKep= 8.08D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999244 0.028416 0.000076 -0.026534 Ang= 4.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678471958 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351356 0.001344248 -0.000865313 2 6 -0.002414148 -0.000231819 -0.000831797 3 6 -0.000089541 0.001270788 -0.000092500 4 6 0.000879052 -0.003851863 -0.000636050 5 1 0.000012532 -0.000018504 0.000122366 6 1 -0.000071484 -0.000218110 0.000294759 7 6 -0.000513617 0.000900980 -0.001069914 8 1 -0.000344799 0.000576209 -0.000463656 9 6 0.005952852 0.004596756 0.001472810 10 1 0.000234515 0.000244326 -0.000465544 11 1 -0.000876796 -0.000126330 0.000110938 12 1 0.000133070 0.000146273 0.000663809 13 6 0.002063146 0.000272142 -0.000619679 14 1 -0.000008252 0.000140171 0.000672221 15 1 0.000247308 -0.000434432 -0.000015237 16 6 -0.000490450 0.001464345 0.001618081 17 1 0.000126310 0.000606452 -0.001370786 18 1 0.000467831 -0.000189824 0.000267023 19 6 -0.004780366 -0.007821495 0.000334804 20 6 -0.001607561 -0.000503519 0.000350418 21 8 -0.000597506 0.001159413 -0.000682424 22 8 0.001595595 -0.001469764 0.001012323 23 8 -0.000269048 0.002143557 0.000193347 ------------------------------------------------------------------- Cartesian Forces: Max 0.007821495 RMS 0.001715298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006964522 RMS 0.000770706 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00046 0.00172 0.00361 0.00630 Eigenvalues --- 0.00968 0.01111 0.01450 0.01750 0.01879 Eigenvalues --- 0.02224 0.02466 0.02894 0.03065 0.03134 Eigenvalues --- 0.03294 0.03578 0.03683 0.03823 0.03879 Eigenvalues --- 0.04086 0.04182 0.04374 0.04712 0.05165 Eigenvalues --- 0.05725 0.05854 0.06502 0.06758 0.07617 Eigenvalues --- 0.08397 0.08961 0.09088 0.10100 0.10545 Eigenvalues --- 0.10701 0.13778 0.16232 0.17417 0.18352 Eigenvalues --- 0.19686 0.20495 0.22225 0.23174 0.24002 Eigenvalues --- 0.25969 0.29824 0.31235 0.38432 0.38896 Eigenvalues --- 0.39068 0.39072 0.39107 0.39228 0.39304 Eigenvalues --- 0.39436 0.39585 0.39817 0.40759 0.43610 Eigenvalues --- 0.60100 0.62769 0.68836 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D60 1 0.59175 0.59064 0.18626 0.13671 0.13643 D72 D6 D73 D33 D20 1 -0.13638 -0.11934 -0.11703 0.11058 0.09468 RFO step: Lambda0=2.438063797D-05 Lambda=-1.96667861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10226285 RMS(Int)= 0.00368619 Iteration 2 RMS(Cart)= 0.00447404 RMS(Int)= 0.00128859 Iteration 3 RMS(Cart)= 0.00000852 RMS(Int)= 0.00128857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63359 -0.00138 0.00000 0.00276 0.00236 2.63596 R2 2.65869 -0.00235 0.00000 -0.01300 -0.01441 2.64428 R3 2.05553 -0.00002 0.00000 0.00011 0.00011 2.05564 R4 4.32876 -0.00036 0.00000 -0.14376 -0.14334 4.18541 R5 2.05482 -0.00007 0.00000 0.00034 0.00034 2.05516 R6 2.85484 0.00152 0.00000 0.00479 0.00561 2.86044 R7 2.62872 0.00133 0.00000 -0.00776 -0.00872 2.62001 R8 4.31483 -0.00039 0.00000 0.17916 0.17840 4.49322 R9 2.05517 0.00002 0.00000 0.00010 0.00010 2.05526 R10 2.85992 0.00114 0.00000 -0.00627 -0.00548 2.85443 R11 2.05553 -0.00008 0.00000 0.00031 0.00031 2.05584 R12 2.04178 -0.00025 0.00000 -0.00244 -0.00244 2.03935 R13 2.64310 -0.00089 0.00000 0.00010 -0.00057 2.64253 R14 2.79993 -0.00078 0.00000 0.00249 0.00247 2.80239 R15 2.04062 0.00009 0.00000 -0.00053 -0.00053 2.04009 R16 2.82108 -0.00696 0.00000 -0.06767 -0.06770 2.75338 R17 2.06660 -0.00022 0.00000 -0.00044 -0.00044 2.06616 R18 2.07497 -0.00030 0.00000 0.00135 0.00135 2.07632 R19 2.94633 -0.00089 0.00000 -0.00555 -0.00353 2.94280 R20 2.06624 0.00016 0.00000 0.00013 0.00013 2.06637 R21 2.07508 0.00020 0.00000 -0.00050 -0.00050 2.07458 R22 2.64614 -0.00031 0.00000 0.01742 0.01752 2.66367 R23 2.26740 0.00197 0.00000 0.00756 0.00756 2.27496 R24 2.64421 0.00033 0.00000 -0.01476 -0.01471 2.62950 R25 2.26953 0.00232 0.00000 0.00610 0.00610 2.27563 A1 2.07096 0.00002 0.00000 -0.00438 -0.00389 2.06706 A2 2.09961 -0.00006 0.00000 -0.00209 -0.00228 2.09733 A3 2.08528 0.00006 0.00000 0.00520 0.00465 2.08994 A4 1.67781 0.00016 0.00000 0.01216 0.01254 1.69035 A5 2.08467 -0.00022 0.00000 0.00389 0.00279 2.08746 A6 2.06677 0.00043 0.00000 -0.00066 -0.00059 2.06618 A7 1.71314 0.00010 0.00000 -0.01588 -0.01421 1.69893 A8 1.72782 -0.00042 0.00000 0.02411 0.02154 1.74937 A9 2.03807 -0.00013 0.00000 -0.01238 -0.01137 2.02670 A10 1.64379 -0.00037 0.00000 0.02568 0.02526 1.66905 A11 2.09585 0.00002 0.00000 0.00477 0.00336 2.09921 A12 2.08668 0.00016 0.00000 0.00874 0.00925 2.09593 A13 1.70679 0.00024 0.00000 0.02103 0.02265 1.72944 A14 1.74310 -0.00015 0.00000 -0.07004 -0.07226 1.67084 A15 2.01862 -0.00005 0.00000 -0.00393 -0.00307 2.01554 A16 2.06219 0.00046 0.00000 0.00905 0.00886 2.07105 A17 2.09056 -0.00046 0.00000 -0.00321 -0.00348 2.08708 A18 2.09697 0.00009 0.00000 -0.00263 -0.00254 2.09442 A19 1.54784 0.00032 0.00000 0.01705 0.01832 1.56615 A20 1.87450 -0.00010 0.00000 0.04887 0.04392 1.91842 A21 1.80049 -0.00067 0.00000 -0.09956 -0.09672 1.70377 A22 2.20927 -0.00024 0.00000 -0.00191 -0.00098 2.20829 A23 2.07006 -0.00004 0.00000 0.00540 0.00448 2.07454 A24 1.86642 0.00047 0.00000 0.00911 0.00914 1.87556 A25 1.85005 0.00007 0.00000 -0.03370 -0.03882 1.81122 A26 1.61757 0.00025 0.00000 -0.01902 -0.01765 1.59992 A27 1.69501 -0.00028 0.00000 0.04553 0.04743 1.74244 A28 2.20979 -0.00048 0.00000 -0.00739 -0.00638 2.20341 A29 1.87493 0.00056 0.00000 -0.00560 -0.00592 1.86901 A30 2.08514 -0.00012 0.00000 0.02094 0.02050 2.10564 A31 1.93077 0.00030 0.00000 0.00029 0.00068 1.93145 A32 1.85798 0.00067 0.00000 -0.00019 -0.00016 1.85782 A33 1.97425 -0.00082 0.00000 -0.00591 -0.00656 1.96769 A34 1.83866 -0.00025 0.00000 0.00319 0.00308 1.84175 A35 1.94644 0.00055 0.00000 0.00021 -0.00017 1.94627 A36 1.90843 -0.00041 0.00000 0.00314 0.00390 1.91234 A37 1.96087 0.00029 0.00000 0.00671 0.00586 1.96673 A38 1.94112 0.00003 0.00000 -0.00046 -0.00030 1.94082 A39 1.85430 -0.00007 0.00000 -0.00163 -0.00129 1.85301 A40 1.95755 -0.00050 0.00000 -0.00952 -0.00952 1.94803 A41 1.89956 -0.00001 0.00000 0.00712 0.00763 1.90719 A42 1.84307 0.00027 0.00000 -0.00206 -0.00218 1.84088 A43 1.87822 0.00106 0.00000 0.02254 0.02198 1.90020 A44 2.28040 -0.00081 0.00000 -0.00445 -0.00447 2.27593 A45 2.12449 -0.00025 0.00000 -0.01853 -0.01869 2.10581 A46 1.89433 -0.00177 0.00000 -0.01059 -0.01099 1.88334 A47 2.27076 0.00094 0.00000 0.00169 0.00186 2.27262 A48 2.11809 0.00084 0.00000 0.00885 0.00900 2.12709 A49 1.90051 -0.00031 0.00000 -0.00884 -0.00886 1.89165 D1 -1.17302 0.00002 0.00000 -0.03406 -0.03105 -1.20407 D2 -2.97022 -0.00014 0.00000 -0.02371 -0.02264 -2.99286 D3 0.63701 -0.00027 0.00000 0.00090 0.00130 0.63831 D4 1.71827 0.00014 0.00000 -0.03900 -0.03709 1.68118 D5 -0.07893 -0.00002 0.00000 -0.02865 -0.02868 -0.10761 D6 -2.75489 -0.00015 0.00000 -0.00404 -0.00474 -2.75963 D7 0.03665 -0.00023 0.00000 -0.02208 -0.02199 0.01466 D8 2.90373 0.00017 0.00000 -0.00961 -0.01072 2.89300 D9 -2.85674 -0.00032 0.00000 -0.01613 -0.01497 -2.87171 D10 0.01034 0.00007 0.00000 -0.00366 -0.00370 0.00664 D11 -1.35836 0.00055 0.00000 0.11898 0.11971 -1.23865 D12 0.87802 0.00039 0.00000 0.13402 0.13745 1.01547 D13 2.84601 0.00058 0.00000 0.11941 0.11978 2.96579 D14 0.75324 0.00038 0.00000 0.12246 0.12239 0.87564 D15 2.98962 0.00023 0.00000 0.13749 0.14013 3.12975 D16 -1.32558 0.00041 0.00000 0.12288 0.12246 -1.20312 D17 2.82859 0.00016 0.00000 0.11147 0.11205 2.94064 D18 -1.21821 0.00000 0.00000 0.12651 0.12979 -1.08842 D19 0.74977 0.00019 0.00000 0.11190 0.11212 0.86189 D20 -0.67888 0.00018 0.00000 0.01294 0.01276 -0.66612 D21 -2.88956 0.00059 0.00000 0.02076 0.02112 -2.86843 D22 1.39645 0.00029 0.00000 0.02434 0.02457 1.42102 D23 1.10208 0.00024 0.00000 0.04114 0.04010 1.14218 D24 -1.10859 0.00065 0.00000 0.04896 0.04847 -1.06013 D25 -3.10578 0.00035 0.00000 0.05254 0.05191 -3.05386 D26 2.91603 0.00008 0.00000 0.03269 0.03224 2.94827 D27 0.70535 0.00049 0.00000 0.04051 0.04060 0.74596 D28 -1.29183 0.00019 0.00000 0.04409 0.04405 -1.24778 D29 1.17980 0.00008 0.00000 -0.04338 -0.04661 1.13319 D30 -1.68623 -0.00023 0.00000 -0.05582 -0.05779 -1.74402 D31 2.95140 0.00015 0.00000 -0.00226 -0.00365 2.94776 D32 0.08537 -0.00016 0.00000 -0.01470 -0.01483 0.07054 D33 -0.63243 0.00045 0.00000 0.02120 0.02085 -0.61158 D34 2.78472 0.00014 0.00000 0.00876 0.00967 2.79440 D35 -1.15006 0.00081 0.00000 0.15584 0.15339 -0.99667 D36 1.10813 0.00041 0.00000 0.13009 0.12987 1.23799 D37 -3.07816 0.00030 0.00000 0.15386 0.15363 -2.92452 D38 3.01865 0.00082 0.00000 0.14219 0.13985 -3.12468 D39 -1.00635 0.00043 0.00000 0.11644 0.11633 -0.89002 D40 1.09055 0.00031 0.00000 0.14021 0.14010 1.23065 D41 0.96149 0.00085 0.00000 0.15792 0.15503 1.11652 D42 -3.06351 0.00045 0.00000 0.13217 0.13151 -2.93201 D43 -0.96661 0.00034 0.00000 0.15594 0.15527 -0.81134 D44 2.72178 -0.00042 0.00000 -0.01132 -0.01192 2.70986 D45 -1.57249 -0.00021 0.00000 -0.00753 -0.00804 -1.58054 D46 0.52379 -0.00075 0.00000 -0.00726 -0.00718 0.51661 D47 0.96615 0.00006 0.00000 -0.00151 -0.00004 0.96611 D48 2.95506 0.00028 0.00000 0.00228 0.00384 2.95889 D49 -1.23185 -0.00027 0.00000 0.00255 0.00470 -1.22715 D50 -0.84317 -0.00012 0.00000 0.01309 0.01285 -0.83032 D51 1.14574 0.00009 0.00000 0.01688 0.01673 1.16247 D52 -3.04116 -0.00046 0.00000 0.01716 0.01759 -3.02358 D53 0.14671 -0.00011 0.00000 -0.15450 -0.15417 -0.00746 D54 -1.70126 -0.00026 0.00000 -0.09636 -0.09564 -1.79690 D55 1.94454 -0.00019 0.00000 -0.11908 -0.11886 1.82567 D56 1.92155 0.00012 0.00000 -0.09248 -0.09289 1.82866 D57 0.07358 -0.00003 0.00000 -0.03434 -0.03437 0.03922 D58 -2.56381 0.00004 0.00000 -0.05707 -0.05759 -2.62140 D59 -1.77619 0.00049 0.00000 -0.06690 -0.06697 -1.84315 D60 2.65903 0.00034 0.00000 -0.00876 -0.00844 2.65059 D61 0.02164 0.00040 0.00000 -0.03149 -0.03166 -0.01002 D62 -1.91151 -0.00017 0.00000 -0.01141 -0.00828 -1.91979 D63 1.22463 -0.00017 0.00000 -0.02317 -0.02053 1.20410 D64 2.70005 -0.00015 0.00000 0.02391 0.02412 2.72417 D65 -0.44699 -0.00015 0.00000 0.01215 0.01187 -0.43512 D66 0.06237 -0.00039 0.00000 0.00363 0.00275 0.06512 D67 -3.08467 -0.00039 0.00000 -0.00813 -0.00950 -3.09417 D68 1.80920 -0.00024 0.00000 0.02891 0.02475 1.83396 D69 -1.32020 0.00037 0.00000 0.07068 0.06713 -1.25308 D70 -0.09824 -0.00035 0.00000 0.04939 0.05030 -0.04794 D71 3.05554 0.00027 0.00000 0.09116 0.09267 -3.13497 D72 -2.77819 -0.00014 0.00000 0.03751 0.03723 -2.74096 D73 0.37559 0.00047 0.00000 0.07929 0.07961 0.45519 D74 0.10938 -0.00010 0.00000 -0.00900 -0.00874 0.10064 D75 2.31119 -0.00023 0.00000 -0.01191 -0.01212 2.29907 D76 -1.93920 -0.00019 0.00000 -0.01555 -0.01564 -1.95484 D77 -2.08021 -0.00030 0.00000 -0.00490 -0.00438 -2.08459 D78 0.12160 -0.00042 0.00000 -0.00781 -0.00776 0.11384 D79 2.15439 -0.00038 0.00000 -0.01145 -0.01127 2.14312 D80 2.17659 -0.00006 0.00000 -0.01085 -0.01045 2.16613 D81 -1.90479 -0.00018 0.00000 -0.01375 -0.01384 -1.91862 D82 0.12800 -0.00015 0.00000 -0.01740 -0.01735 0.11065 D83 0.13820 0.00014 0.00000 -0.04663 -0.04832 0.08988 D84 -3.01426 -0.00042 0.00000 -0.08380 -0.08575 -3.10001 D85 -0.12615 0.00034 0.00000 0.03070 0.03132 -0.09483 D86 3.02033 0.00033 0.00000 0.04125 0.04236 3.06268 Item Value Threshold Converged? Maximum Force 0.006965 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.350311 0.001800 NO RMS Displacement 0.102292 0.001200 NO Predicted change in Energy=-1.497607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609029 -1.193708 0.631975 2 6 0 0.758818 -1.431576 0.766616 3 6 0 -0.083453 1.116226 0.272367 4 6 0 -1.036650 0.116038 0.387582 5 1 0 -1.295559 -2.023256 0.477591 6 1 0 -2.055606 0.294255 0.050679 7 6 0 1.303886 -1.041108 -1.344282 8 1 0 0.815993 -1.958824 -1.634760 9 6 0 0.920744 0.254937 -1.703304 10 1 0 0.059980 0.524895 -2.296330 11 1 0 -0.363899 2.101508 -0.092930 12 1 0 1.123728 -2.454813 0.817376 13 6 0 1.170769 1.067431 1.112699 14 1 0 1.979637 1.623671 0.631270 15 1 0 0.946769 1.615963 2.037991 16 6 0 1.605976 -0.386711 1.460744 17 1 0 2.669880 -0.546471 1.265115 18 1 0 1.477664 -0.555367 2.537915 19 6 0 2.131579 1.064529 -1.740297 20 6 0 2.776527 -1.037512 -1.169657 21 8 0 3.224714 0.268383 -1.342747 22 8 0 3.530484 -1.939000 -0.906995 23 8 0 2.282293 2.231804 -1.993334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394888 0.000000 3 C 2.396111 2.728552 0.000000 4 C 1.399294 2.400517 1.386447 0.000000 5 H 1.087800 2.157333 3.371597 2.156784 0.000000 6 H 2.155116 3.378170 2.148061 1.087904 2.476042 7 C 2.754655 2.214826 3.031890 3.133122 3.322793 8 H 2.784632 2.459241 3.728548 3.439071 2.987446 9 C 3.145204 2.995171 2.377711 2.867489 3.854669 10 H 3.460657 3.701053 2.639783 2.927994 4.003149 11 H 3.382902 3.805521 1.087599 2.150715 4.266985 12 H 2.151094 1.087544 3.808759 3.385445 2.480856 13 C 2.917452 2.556269 1.510501 2.510706 4.004808 14 H 3.826071 3.292909 2.154682 3.380877 4.904142 15 H 3.505944 3.307448 2.104405 2.984556 4.550472 16 C 2.498869 1.513682 2.554453 2.896188 3.473295 17 H 3.401621 2.164272 3.366148 3.866180 4.304160 18 H 2.897305 2.102852 3.219320 3.375870 3.753718 19 C 4.270626 3.794684 2.993302 3.932580 5.118469 20 C 3.838263 2.824109 3.859729 4.277382 4.501889 21 O 4.553550 3.663320 3.777751 4.601790 5.384989 22 O 4.478778 3.277283 4.877074 5.172797 5.021441 23 O 5.194816 4.833078 3.460443 4.600066 6.083751 6 7 8 9 10 6 H 0.000000 7 C 3.874957 0.000000 8 H 4.020341 1.079176 0.000000 9 C 3.454947 1.398366 2.217298 0.000000 10 H 3.168177 2.214964 2.679196 1.079571 0.000000 11 H 2.479649 3.771396 4.500631 2.766485 2.742326 12 H 4.272395 2.589167 2.520650 3.706451 4.439076 13 C 3.483559 3.240434 4.102757 2.941519 3.626249 14 H 4.288078 3.385335 4.395820 2.906015 3.669228 15 H 3.835437 4.315939 5.126920 3.981251 4.556662 16 C 3.982359 2.896147 3.560584 3.300372 4.163741 17 H 4.950948 2.986563 3.720338 3.537406 4.543490 18 H 4.403658 3.916325 4.451822 4.353699 5.152352 19 C 4.618813 2.296870 3.298874 1.457027 2.211765 20 C 5.158714 1.482963 2.215588 2.323604 3.330186 21 O 5.461142 2.324725 3.293578 2.332050 3.315217 22 O 6.091713 2.440321 2.810427 3.501173 4.477213 23 O 5.171986 3.477139 4.454208 2.417836 2.818513 11 12 13 14 15 11 H 0.000000 12 H 4.878704 0.000000 13 C 2.208634 3.534916 0.000000 14 H 2.498991 4.171481 1.093364 0.000000 15 H 2.548417 4.253520 1.098739 1.745205 0.000000 16 C 3.533489 2.218903 1.557263 2.206646 2.185972 17 H 4.249693 2.496563 2.207995 2.363834 2.870987 18 H 4.167936 2.587165 2.181490 2.938619 2.290513 19 C 3.164894 4.465784 3.010440 2.441323 3.997914 20 C 4.568924 2.947675 3.495482 3.310630 4.547301 21 O 4.219068 4.061535 3.299452 2.698846 4.293529 22 O 5.670505 3.005327 4.322736 4.178997 5.290207 23 O 3.260497 5.586299 3.498384 2.711083 4.291207 16 17 18 19 20 16 C 0.000000 17 H 1.093474 0.000000 18 H 1.097819 1.743983 0.000000 19 C 3.553733 3.452186 4.621122 0.000000 20 C 2.951735 2.486083 3.957979 2.271599 0.000000 21 O 3.302881 2.787969 4.334777 1.409552 1.391471 22 O 3.423378 2.719897 4.242159 3.416506 1.204211 23 O 4.386875 4.299595 5.380331 1.203857 3.407511 21 22 23 21 O 0.000000 22 O 2.270664 0.000000 23 O 2.272981 4.487061 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.329629 -0.691831 -0.690504 2 6 0 -1.356173 -1.347679 0.063127 3 6 0 -1.454972 1.377956 0.141543 4 6 0 -2.382041 0.705565 -0.639910 5 1 0 -2.865231 -1.223995 -1.473600 6 1 0 -2.963995 1.248368 -1.381685 7 6 0 0.391752 -0.671041 -1.116862 8 1 0 0.086025 -1.313169 -1.928540 9 6 0 0.442344 0.726295 -1.134795 10 1 0 0.149797 1.365143 -1.954406 11 1 0 -1.352103 2.457840 0.063182 12 1 0 -1.206110 -2.416945 -0.066889 13 6 0 -0.978190 0.772296 1.440569 14 1 0 0.009867 1.157760 1.706283 15 1 0 -1.657116 1.139365 2.222585 16 6 0 -0.997622 -0.784732 1.421717 17 1 0 -0.056172 -1.203757 1.787469 18 1 0 -1.768080 -1.145944 2.115351 19 6 0 1.505505 1.127909 -0.223026 20 6 0 1.449077 -1.142752 -0.190185 21 8 0 2.044535 -0.024120 0.384520 22 8 0 1.790878 -2.261834 0.094331 23 8 0 1.899939 2.223882 0.081174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2030714 0.8657517 0.6642584 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3336536783 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= 215 RedAO= T EigKep= 7.65D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998971 0.033503 -0.006410 -0.029897 Ang= 5.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678083662 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002786887 -0.003718180 0.000317243 2 6 -0.000860697 -0.000567486 0.000566100 3 6 0.002050229 0.003786020 0.000548760 4 6 -0.002500140 0.002583289 -0.004378763 5 1 -0.000168845 0.000073278 0.000367827 6 1 -0.000035908 0.000008081 0.000243433 7 6 -0.002085951 -0.003793974 0.000883725 8 1 0.000059340 -0.000184710 -0.002341828 9 6 -0.005118651 -0.010292744 0.001690794 10 1 -0.000456959 0.001338009 0.000914883 11 1 -0.000992925 -0.000580672 -0.000728713 12 1 -0.000145744 0.000086867 0.000367352 13 6 0.001036346 -0.000167395 0.000991257 14 1 -0.000555144 0.001020620 0.001206924 15 1 0.000714262 -0.000562037 0.000100685 16 6 0.000081063 0.000932556 0.002853990 17 1 -0.000444370 -0.000024175 0.000005185 18 1 0.000113532 0.000228262 0.000161058 19 6 0.007173514 0.011263802 0.001645262 20 6 0.003246884 -0.002376978 -0.002918925 21 8 -0.002628740 0.000333722 -0.000095372 22 8 -0.001962892 0.001669464 -0.000510209 23 8 0.000694910 -0.001055618 -0.001890669 ------------------------------------------------------------------- Cartesian Forces: Max 0.011263802 RMS 0.002634873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009450719 RMS 0.001273470 Search for a saddle point. Step number 18 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05501 -0.00047 0.00199 0.00376 0.00703 Eigenvalues --- 0.00967 0.01113 0.01469 0.01753 0.01878 Eigenvalues --- 0.02252 0.02459 0.02995 0.03070 0.03195 Eigenvalues --- 0.03321 0.03591 0.03680 0.03867 0.03903 Eigenvalues --- 0.04109 0.04217 0.04409 0.04722 0.05221 Eigenvalues --- 0.05847 0.05972 0.06555 0.06850 0.07617 Eigenvalues --- 0.08410 0.08990 0.09090 0.10092 0.10592 Eigenvalues --- 0.10722 0.13829 0.16317 0.17431 0.18408 Eigenvalues --- 0.19835 0.20569 0.22245 0.23248 0.24120 Eigenvalues --- 0.26213 0.29916 0.31299 0.38434 0.38905 Eigenvalues --- 0.39068 0.39076 0.39112 0.39236 0.39307 Eigenvalues --- 0.39438 0.39588 0.39818 0.40811 0.43953 Eigenvalues --- 0.60119 0.62782 0.69035 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 -0.60175 -0.57982 -0.18561 -0.13770 -0.13531 D72 D6 D33 D73 D20 1 0.13173 0.11855 -0.11222 0.10998 -0.09497 RFO step: Lambda0=1.064027014D-04 Lambda=-3.56536449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12345740 RMS(Int)= 0.00582381 Iteration 2 RMS(Cart)= 0.00811741 RMS(Int)= 0.00165948 Iteration 3 RMS(Cart)= 0.00002301 RMS(Int)= 0.00165937 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63596 -0.00142 0.00000 -0.00114 -0.00140 2.63456 R2 2.64428 0.00321 0.00000 0.02529 0.02672 2.67100 R3 2.05564 0.00000 0.00000 -0.00042 -0.00042 2.05522 R4 4.18541 0.00278 0.00000 -0.04822 -0.04964 4.13577 R5 2.05516 -0.00012 0.00000 0.00041 0.00041 2.05557 R6 2.86044 0.00280 0.00000 0.01716 0.01706 2.87750 R7 2.62001 0.00078 0.00000 0.01725 0.01885 2.63885 R8 4.49322 -0.00005 0.00000 -0.07392 -0.07213 4.42109 R9 2.05526 -0.00002 0.00000 -0.00039 -0.00039 2.05487 R10 2.85443 0.00234 0.00000 -0.00374 -0.00500 2.84943 R11 2.05584 -0.00004 0.00000 -0.00029 -0.00029 2.05555 R12 2.03935 0.00076 0.00000 0.00329 0.00329 2.04263 R13 2.64253 0.00146 0.00000 -0.00772 -0.00776 2.63477 R14 2.80239 0.00081 0.00000 0.00910 0.00842 2.81082 R15 2.04009 0.00020 0.00000 0.00069 0.00069 2.04078 R16 2.75338 0.00945 0.00000 0.07038 0.07107 2.82445 R17 2.06616 -0.00042 0.00000 0.00000 0.00000 2.06616 R18 2.07632 -0.00034 0.00000 -0.00105 -0.00105 2.07527 R19 2.94280 0.00115 0.00000 0.01035 0.00854 2.95134 R20 2.06637 -0.00043 0.00000 0.00091 0.00091 2.06728 R21 2.07458 0.00011 0.00000 -0.00085 -0.00085 2.07373 R22 2.66367 -0.00144 0.00000 -0.03012 -0.02967 2.63400 R23 2.27496 -0.00054 0.00000 -0.00979 -0.00979 2.26517 R24 2.62950 0.00141 0.00000 0.01597 0.01550 2.64500 R25 2.27563 -0.00259 0.00000 -0.01173 -0.01173 2.26390 A1 2.06706 0.00026 0.00000 -0.01020 -0.01350 2.05357 A2 2.09733 -0.00007 0.00000 0.00540 0.00701 2.10434 A3 2.08994 -0.00014 0.00000 0.00343 0.00478 2.09472 A4 1.69035 -0.00196 0.00000 -0.05283 -0.05564 1.63471 A5 2.08746 -0.00003 0.00000 0.00942 0.01011 2.09757 A6 2.06618 -0.00021 0.00000 0.00215 0.00362 2.06980 A7 1.69893 -0.00002 0.00000 -0.00048 0.00283 1.70175 A8 1.74937 0.00242 0.00000 0.07043 0.06938 1.81874 A9 2.02670 0.00006 0.00000 -0.01877 -0.02048 2.00622 A10 1.66905 -0.00267 0.00000 -0.03410 -0.03508 1.63396 A11 2.09921 -0.00078 0.00000 -0.04083 -0.04018 2.05904 A12 2.09593 0.00012 0.00000 -0.01374 -0.01345 2.08248 A13 1.72944 0.00015 0.00000 0.01832 0.01797 1.74740 A14 1.67084 0.00245 0.00000 0.04197 0.04054 1.71138 A15 2.01554 0.00074 0.00000 0.04488 0.04378 2.05932 A16 2.07105 -0.00020 0.00000 0.00513 0.00373 2.07478 A17 2.08708 0.00011 0.00000 -0.00490 -0.00466 2.08242 A18 2.09442 0.00025 0.00000 0.00676 0.00730 2.10172 A19 1.56615 0.00093 0.00000 0.09987 0.10284 1.66899 A20 1.91842 -0.00154 0.00000 -0.05537 -0.06157 1.85685 A21 1.70377 0.00198 0.00000 -0.01445 -0.01507 1.68870 A22 2.20829 0.00044 0.00000 -0.03373 -0.03343 2.17486 A23 2.07454 0.00000 0.00000 0.03759 0.03581 2.11035 A24 1.87556 -0.00107 0.00000 -0.02065 -0.01936 1.85620 A25 1.81122 0.00166 0.00000 0.06655 0.05918 1.87040 A26 1.59992 -0.00136 0.00000 -0.07911 -0.07709 1.52282 A27 1.74244 -0.00025 0.00000 0.06012 0.06089 1.80332 A28 2.20341 0.00038 0.00000 0.03300 0.03367 2.23708 A29 1.86901 0.00075 0.00000 0.02386 0.02196 1.89097 A30 2.10564 -0.00114 0.00000 -0.07613 -0.07509 2.03055 A31 1.93145 0.00011 0.00000 0.00658 0.00739 1.93884 A32 1.85782 0.00066 0.00000 0.00215 0.00381 1.86163 A33 1.96769 -0.00050 0.00000 -0.00998 -0.01386 1.95383 A34 1.84175 -0.00052 0.00000 -0.00834 -0.00895 1.83280 A35 1.94627 0.00040 0.00000 0.01190 0.01282 1.95909 A36 1.91234 -0.00015 0.00000 -0.00285 -0.00143 1.91090 A37 1.96673 0.00045 0.00000 0.01852 0.01606 1.98279 A38 1.94082 -0.00021 0.00000 -0.01445 -0.01305 1.92778 A39 1.85301 0.00004 0.00000 -0.01032 -0.01034 1.84268 A40 1.94803 -0.00036 0.00000 0.00093 0.00037 1.94840 A41 1.90719 0.00002 0.00000 0.00718 0.00933 1.91652 A42 1.84088 0.00006 0.00000 -0.00345 -0.00395 1.83693 A43 1.90020 -0.00309 0.00000 -0.03612 -0.03588 1.86432 A44 2.27593 0.00211 0.00000 0.01340 0.01206 2.28799 A45 2.10581 0.00105 0.00000 0.02619 0.02488 2.13069 A46 1.88334 0.00108 0.00000 0.00485 0.00341 1.88676 A47 2.27262 -0.00104 0.00000 -0.00242 -0.00215 2.27048 A48 2.12709 -0.00004 0.00000 -0.00312 -0.00289 2.12420 A49 1.89165 0.00230 0.00000 0.02267 0.02292 1.91457 D1 -1.20407 -0.00124 0.00000 -0.03409 -0.03114 -1.23521 D2 -2.99286 -0.00002 0.00000 -0.00372 -0.00288 -2.99574 D3 0.63831 0.00037 0.00000 0.01748 0.01768 0.65599 D4 1.68118 -0.00102 0.00000 -0.03963 -0.03780 1.64338 D5 -0.10761 0.00020 0.00000 -0.00927 -0.00954 -0.11715 D6 -2.75963 0.00059 0.00000 0.01193 0.01102 -2.74861 D7 0.01466 -0.00061 0.00000 -0.05202 -0.05205 -0.03740 D8 2.89300 0.00010 0.00000 -0.02153 -0.02261 2.87040 D9 -2.87171 -0.00084 0.00000 -0.04680 -0.04579 -2.91749 D10 0.00664 -0.00013 0.00000 -0.01632 -0.01634 -0.00970 D11 -1.23865 0.00055 0.00000 0.19913 0.19757 -1.04108 D12 1.01547 0.00102 0.00000 0.19223 0.18796 1.20343 D13 2.96579 0.00027 0.00000 0.14708 0.14513 3.11092 D14 0.87564 0.00007 0.00000 0.19696 0.19691 1.07254 D15 3.12975 0.00055 0.00000 0.19006 0.18730 -2.96614 D16 -1.20312 -0.00020 0.00000 0.14491 0.14447 -1.05865 D17 2.94064 0.00072 0.00000 0.19437 0.19448 3.13513 D18 -1.08842 0.00119 0.00000 0.18747 0.18487 -0.90355 D19 0.86189 0.00044 0.00000 0.14233 0.14205 1.00394 D20 -0.66612 -0.00028 0.00000 0.07336 0.07285 -0.59327 D21 -2.86843 0.00002 0.00000 0.06913 0.07031 -2.79813 D22 1.42102 0.00003 0.00000 0.08606 0.08677 1.50778 D23 1.14218 -0.00120 0.00000 0.05394 0.05000 1.19218 D24 -1.06013 -0.00090 0.00000 0.04972 0.04745 -1.01268 D25 -3.05386 -0.00089 0.00000 0.06664 0.06391 -2.98995 D26 2.94827 0.00012 0.00000 0.08626 0.08430 3.03257 D27 0.74596 0.00042 0.00000 0.08204 0.08175 0.82771 D28 -1.24778 0.00043 0.00000 0.09896 0.09821 -1.14957 D29 1.13319 0.00155 0.00000 0.00797 0.00574 1.13894 D30 -1.74402 0.00085 0.00000 -0.02084 -0.02218 -1.76620 D31 2.94776 -0.00014 0.00000 -0.00177 -0.00294 2.94482 D32 0.07054 -0.00083 0.00000 -0.03058 -0.03086 0.03968 D33 -0.61158 0.00026 0.00000 -0.01784 -0.01811 -0.62969 D34 2.79440 -0.00044 0.00000 -0.04665 -0.04604 2.74836 D35 -0.99667 -0.00086 0.00000 0.14197 0.14457 -0.85210 D36 1.23799 -0.00053 0.00000 0.16557 0.16587 1.40386 D37 -2.92452 -0.00203 0.00000 0.07851 0.07735 -2.84718 D38 -3.12468 0.00059 0.00000 0.18882 0.19116 -2.93352 D39 -0.89002 0.00092 0.00000 0.21242 0.21246 -0.67756 D40 1.23065 -0.00059 0.00000 0.12536 0.12394 1.35459 D41 1.11652 -0.00077 0.00000 0.12930 0.13094 1.24746 D42 -2.93201 -0.00044 0.00000 0.15290 0.15224 -2.77976 D43 -0.81134 -0.00195 0.00000 0.06584 0.06372 -0.74762 D44 2.70986 0.00008 0.00000 0.12275 0.12171 2.83157 D45 -1.58054 -0.00012 0.00000 0.11735 0.11691 -1.46362 D46 0.51661 -0.00016 0.00000 0.10942 0.10957 0.62618 D47 0.96611 0.00169 0.00000 0.14014 0.14148 1.10759 D48 2.95889 0.00150 0.00000 0.13474 0.13668 3.09558 D49 -1.22715 0.00146 0.00000 0.12680 0.12934 -1.09781 D50 -0.83032 0.00011 0.00000 0.08846 0.08731 -0.74301 D51 1.16247 -0.00008 0.00000 0.08306 0.08251 1.24498 D52 -3.02358 -0.00012 0.00000 0.07512 0.07517 -2.94840 D53 -0.00746 0.00007 0.00000 -0.17646 -0.17844 -0.18589 D54 -1.79690 0.00035 0.00000 -0.14030 -0.13978 -1.93668 D55 1.82567 0.00068 0.00000 -0.07680 -0.07623 1.74944 D56 1.82866 0.00027 0.00000 -0.10688 -0.11049 1.71817 D57 0.03922 0.00055 0.00000 -0.07073 -0.07183 -0.03261 D58 -2.62140 0.00088 0.00000 -0.00722 -0.00828 -2.62968 D59 -1.84315 -0.00105 0.00000 -0.12690 -0.12929 -1.97245 D60 2.65059 -0.00077 0.00000 -0.09075 -0.09063 2.55995 D61 -0.01002 -0.00044 0.00000 -0.02724 -0.02709 -0.03711 D62 -1.91979 0.00164 0.00000 0.12297 0.12669 -1.79310 D63 1.20410 0.00108 0.00000 0.07687 0.08036 1.28447 D64 2.72417 -0.00054 0.00000 0.00931 0.00803 2.73220 D65 -0.43512 -0.00110 0.00000 -0.03679 -0.03830 -0.47342 D66 0.06512 0.00046 0.00000 0.05113 0.04980 0.11493 D67 -3.09417 -0.00010 0.00000 0.00504 0.00348 -3.09069 D68 1.83396 0.00221 0.00000 0.09599 0.09360 1.92755 D69 -1.25308 0.00056 0.00000 0.01974 0.01787 -1.23521 D70 -0.04794 0.00030 0.00000 -0.00556 -0.00471 -0.05265 D71 -3.13497 -0.00136 0.00000 -0.08182 -0.08044 3.06778 D72 -2.74096 0.00014 0.00000 0.01966 0.01843 -2.72253 D73 0.45519 -0.00151 0.00000 -0.05660 -0.05730 0.39789 D74 0.10064 0.00002 0.00000 -0.13072 -0.13162 -0.03098 D75 2.29907 -0.00020 0.00000 -0.13469 -0.13611 2.16296 D76 -1.95484 -0.00032 0.00000 -0.13397 -0.13498 -2.08983 D77 -2.08459 -0.00005 0.00000 -0.14115 -0.14074 -2.22532 D78 0.11384 -0.00027 0.00000 -0.14512 -0.14523 -0.03138 D79 2.14312 -0.00040 0.00000 -0.14440 -0.14410 1.99902 D80 2.16613 0.00044 0.00000 -0.13621 -0.13645 2.02969 D81 -1.91862 0.00022 0.00000 -0.14019 -0.14094 -2.05956 D82 0.11065 0.00009 0.00000 -0.13946 -0.13981 -0.02916 D83 0.08988 0.00002 0.00000 0.03844 0.03724 0.12712 D84 -3.10001 0.00154 0.00000 0.10572 0.10436 -2.99565 D85 -0.09483 -0.00056 0.00000 -0.05743 -0.05714 -0.15197 D86 3.06268 -0.00004 0.00000 -0.01598 -0.01549 3.04719 Item Value Threshold Converged? Maximum Force 0.009451 0.000450 NO RMS Force 0.001273 0.000300 NO Maximum Displacement 0.417801 0.001800 NO RMS Displacement 0.123503 0.001200 NO Predicted change in Energy=-3.231390D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540823 -1.220739 0.629141 2 6 0 0.836995 -1.381169 0.768875 3 6 0 -0.115058 1.132347 0.260624 4 6 0 -1.024779 0.076152 0.343391 5 1 0 -1.187421 -2.084753 0.494175 6 1 0 -2.043051 0.196586 -0.019676 7 6 0 1.229635 -1.080821 -1.363121 8 1 0 0.625131 -1.911085 -1.700190 9 6 0 0.952994 0.259586 -1.629087 10 1 0 0.142816 0.670844 -2.212818 11 1 0 -0.468270 2.079554 -0.139953 12 1 0 1.265795 -2.377273 0.853329 13 6 0 1.076054 1.154998 1.184939 14 1 0 1.847519 1.836210 0.815831 15 1 0 0.733344 1.598320 2.129410 16 6 0 1.633138 -0.278953 1.454381 17 1 0 2.693159 -0.355172 1.194981 18 1 0 1.581854 -0.502248 2.527567 19 6 0 2.246285 1.007686 -1.670042 20 6 0 2.710628 -1.195497 -1.286143 21 8 0 3.250924 0.093773 -1.356544 22 8 0 3.402336 -2.160091 -1.123921 23 8 0 2.486041 2.153038 -1.929866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394147 0.000000 3 C 2.419523 2.735413 0.000000 4 C 1.413433 2.402295 1.396421 0.000000 5 H 1.087577 2.160729 3.399153 2.172256 0.000000 6 H 2.164824 3.377246 2.161337 1.087750 2.490111 7 C 2.668934 2.188557 3.056609 3.055021 3.209297 8 H 2.694775 2.534162 3.695287 3.293560 2.851446 9 C 3.085846 2.907878 2.339541 2.799268 3.819102 10 H 3.481692 3.685530 2.529307 2.872479 4.085419 11 H 3.389499 3.808713 1.087393 2.134700 4.273260 12 H 2.156781 1.087762 3.817785 3.395006 2.496564 13 C 2.927000 2.581164 1.507853 2.507113 4.012040 14 H 3.883808 3.372669 2.157634 3.401632 4.968730 15 H 3.438226 3.277065 2.104585 2.932210 4.464119 16 C 2.508802 1.522709 2.544212 2.902572 3.484030 17 H 3.395294 2.163234 3.312373 3.838529 4.305981 18 H 2.937007 2.102455 3.269624 3.449596 3.782577 19 C 4.245008 3.693378 3.052695 3.952407 5.102680 20 C 3.773710 2.787126 3.974398 4.269161 4.376653 21 O 4.477526 3.538349 3.876042 4.601275 5.279208 22 O 4.416347 3.281825 5.012900 5.172343 4.867215 23 O 5.205074 4.742697 3.550460 4.669797 6.109760 6 7 8 9 10 6 H 0.000000 7 C 3.761262 0.000000 8 H 3.792836 1.080916 0.000000 9 C 3.401538 1.394260 2.196443 0.000000 10 H 3.132540 2.229684 2.676149 1.079937 0.000000 11 H 2.457636 3.790382 4.422111 2.747689 2.579662 12 H 4.281980 2.568024 2.673620 3.635005 4.466918 13 C 3.478286 3.393389 4.234167 2.955613 3.556697 14 H 4.303833 3.693059 4.676196 3.043606 3.665624 15 H 3.780449 4.429659 5.195524 3.995842 4.479271 16 C 3.989154 2.957047 3.692053 3.203185 4.070813 17 H 4.920520 3.035186 3.883248 3.373642 4.378361 18 H 4.485171 3.949210 4.557858 4.272427 5.090994 19 C 4.666904 2.342998 3.338903 1.494634 2.198329 20 C 5.112661 1.487419 2.243390 2.307413 3.306904 21 O 5.461132 2.337803 3.321496 2.319969 3.275142 22 O 6.035357 2.437759 2.847272 3.479843 4.452455 23 O 5.290483 3.515338 4.475805 2.454762 2.787053 11 12 13 14 15 11 H 0.000000 12 H 4.884353 0.000000 13 C 2.234968 3.552873 0.000000 14 H 2.517065 4.253616 1.093366 0.000000 15 H 2.612560 4.209184 1.098184 1.738812 0.000000 16 C 3.538414 2.213402 1.561780 2.219825 2.188481 17 H 4.207680 2.498596 2.212632 2.379289 2.920645 18 H 4.240799 2.533512 2.192019 2.910156 2.300193 19 C 3.295281 4.334364 3.089022 2.650477 4.132030 20 C 4.705858 2.839274 3.781918 3.788732 4.835397 21 O 4.388146 3.863980 3.509330 3.118468 4.555628 22 O 5.824464 2.919160 4.661785 4.706433 5.642104 23 O 3.455017 5.455171 3.561763 2.836713 4.456162 16 17 18 19 20 16 C 0.000000 17 H 1.093956 0.000000 18 H 1.097369 1.741383 0.000000 19 C 3.434153 3.203972 4.510132 0.000000 20 C 3.084073 2.619623 4.037215 2.284077 0.000000 21 O 3.264575 2.650081 4.269350 1.393851 1.399676 22 O 3.649162 3.022908 4.404085 3.416067 1.198006 23 O 4.253839 4.012316 5.266575 1.198675 3.417236 21 22 23 21 O 0.000000 22 O 2.270890 0.000000 23 O 2.270312 4.482435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.173117 -1.029739 -0.605486 2 6 0 -1.160865 -1.396170 0.280359 3 6 0 -1.633211 1.272261 -0.092269 4 6 0 -2.396793 0.350579 -0.811599 5 1 0 -2.597258 -1.758230 -1.292675 6 1 0 -2.987365 0.672566 -1.666438 7 6 0 0.441392 -0.751351 -1.063800 8 1 0 0.172962 -1.414232 -1.874301 9 6 0 0.370142 0.639875 -1.121887 10 1 0 0.076108 1.258899 -1.956523 11 1 0 -1.680019 2.316822 -0.390805 12 1 0 -0.861794 -2.438315 0.368192 13 6 0 -1.246915 0.959756 1.331366 14 1 0 -0.416094 1.589550 1.660825 15 1 0 -2.096311 1.257248 1.960678 16 6 0 -0.953918 -0.560537 1.536358 17 1 0 0.046911 -0.726822 1.945541 18 1 0 -1.643403 -0.974787 2.282834 19 6 0 1.416232 1.202758 -0.214809 20 6 0 1.573304 -1.075120 -0.154753 21 8 0 2.033474 0.120209 0.409626 22 8 0 2.033952 -2.136471 0.155980 23 8 0 1.753668 2.334191 -0.007881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953669 0.8536730 0.6580980 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.5202569295 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= 215 RedAO= T EigKep= 8.28D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997620 0.051860 0.010415 -0.044240 Ang= 7.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676558869 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006282885 0.011033845 0.000665221 2 6 0.000565177 -0.000370680 0.001453277 3 6 -0.005220200 -0.006430365 -0.003707998 4 6 0.004399304 -0.008604198 0.003304692 5 1 -0.000099677 0.000311417 -0.000253459 6 1 0.000346717 0.000388937 -0.000423055 7 6 0.005103551 0.003648849 0.002501463 8 1 0.003071579 -0.001788999 0.000644387 9 6 0.001120991 0.020305997 -0.004577798 10 1 -0.002094928 -0.003541849 -0.000354528 11 1 0.002415895 0.001336376 0.000919840 12 1 -0.001258346 -0.000476248 0.000049903 13 6 0.000790468 -0.001325823 0.001262461 14 1 0.000937465 -0.001070403 -0.001575842 15 1 -0.000105247 -0.000665053 0.000752259 16 6 0.001231877 -0.001158714 -0.003270713 17 1 -0.000106380 0.000749806 -0.000575672 18 1 -0.000408715 0.001018463 0.000004108 19 6 -0.012247686 -0.014892298 -0.000363352 20 6 -0.004796639 0.003550948 0.002810625 21 8 0.007793300 -0.002869617 0.000551623 22 8 0.004133832 -0.004188547 -0.000892083 23 8 0.000710548 0.005038158 0.001074641 ------------------------------------------------------------------- Cartesian Forces: Max 0.020305997 RMS 0.004575321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009483236 RMS 0.001844467 Search for a saddle point. Step number 19 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05556 -0.00162 0.00306 0.00386 0.00725 Eigenvalues --- 0.01052 0.01114 0.01474 0.01757 0.01877 Eigenvalues --- 0.02264 0.02477 0.03022 0.03085 0.03222 Eigenvalues --- 0.03419 0.03664 0.03732 0.03890 0.03921 Eigenvalues --- 0.04132 0.04279 0.04477 0.04753 0.05305 Eigenvalues --- 0.05936 0.06188 0.06607 0.07009 0.07644 Eigenvalues --- 0.08458 0.09065 0.09146 0.10143 0.10709 Eigenvalues --- 0.10859 0.13966 0.16383 0.17885 0.18429 Eigenvalues --- 0.20038 0.20639 0.22211 0.23383 0.24282 Eigenvalues --- 0.26202 0.30083 0.31687 0.38439 0.38924 Eigenvalues --- 0.39069 0.39082 0.39116 0.39247 0.39315 Eigenvalues --- 0.39453 0.39595 0.39819 0.40965 0.44191 Eigenvalues --- 0.60113 0.62875 0.69289 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 -0.60228 -0.58050 -0.18686 -0.14160 -0.13906 D72 D6 D33 D73 D54 1 0.12831 0.11833 -0.11256 0.10386 -0.09983 RFO step: Lambda0=2.165672705D-04 Lambda=-5.28870686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.06469602 RMS(Int)= 0.00231755 Iteration 2 RMS(Cart)= 0.00306654 RMS(Int)= 0.00058552 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00058551 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00375 0.00000 -0.00401 -0.00427 2.63029 R2 2.67100 -0.00858 0.00000 -0.02160 -0.02114 2.64986 R3 2.05522 -0.00016 0.00000 -0.00006 -0.00006 2.05516 R4 4.13577 0.00009 0.00000 0.20768 0.20674 4.34251 R5 2.05557 -0.00005 0.00000 0.00017 0.00017 2.05574 R6 2.87750 -0.00282 0.00000 -0.01613 -0.01604 2.86146 R7 2.63885 -0.00108 0.00000 -0.01322 -0.01254 2.62631 R8 4.42109 -0.00238 0.00000 -0.10796 -0.10719 4.31390 R9 2.05487 0.00004 0.00000 -0.00019 -0.00019 2.05469 R10 2.84943 0.00044 0.00000 0.01170 0.01160 2.86103 R11 2.05555 -0.00014 0.00000 -0.00011 -0.00011 2.05544 R12 2.04263 -0.00054 0.00000 -0.00078 -0.00078 2.04186 R13 2.63477 0.00303 0.00000 0.01896 0.01851 2.65328 R14 2.81082 0.00031 0.00000 -0.01313 -0.01320 2.79761 R15 2.04078 0.00042 0.00000 0.00077 0.00077 2.04156 R16 2.82445 -0.00948 0.00000 -0.01906 -0.01899 2.80546 R17 2.06616 0.00053 0.00000 0.00108 0.00108 2.06724 R18 2.07527 0.00041 0.00000 0.00000 0.00000 2.07527 R19 2.95134 -0.00382 0.00000 -0.00428 -0.00437 2.94697 R20 2.06728 -0.00002 0.00000 -0.00114 -0.00114 2.06614 R21 2.07373 -0.00019 0.00000 0.00038 0.00038 2.07411 R22 2.63400 0.00616 0.00000 0.02424 0.02423 2.65823 R23 2.26517 0.00472 0.00000 0.00844 0.00844 2.27361 R24 2.64500 -0.00119 0.00000 -0.00795 -0.00799 2.63701 R25 2.26390 0.00564 0.00000 0.01025 0.01025 2.27415 A1 2.05357 0.00054 0.00000 0.00962 0.00889 2.06245 A2 2.10434 0.00009 0.00000 -0.00576 -0.00554 2.09879 A3 2.09472 -0.00071 0.00000 -0.00519 -0.00468 2.09004 A4 1.63471 0.00230 0.00000 0.00288 0.00314 1.63786 A5 2.09757 0.00032 0.00000 0.00020 -0.00015 2.09742 A6 2.06980 -0.00030 0.00000 0.03326 0.03189 2.10169 A7 1.70175 0.00014 0.00000 0.02231 0.02232 1.72407 A8 1.81874 -0.00269 0.00000 -0.09079 -0.09041 1.72833 A9 2.00622 0.00007 0.00000 -0.00183 -0.00244 2.00379 A10 1.63396 0.00344 0.00000 0.06682 0.06781 1.70177 A11 2.05904 0.00146 0.00000 0.02930 0.02965 2.08869 A12 2.08248 -0.00071 0.00000 -0.00424 -0.00519 2.07730 A13 1.74740 -0.00085 0.00000 -0.03080 -0.03229 1.71511 A14 1.71138 -0.00231 0.00000 -0.01245 -0.01339 1.69798 A15 2.05932 -0.00084 0.00000 -0.03441 -0.03433 2.02499 A16 2.07478 0.00073 0.00000 -0.00673 -0.00654 2.06824 A17 2.08242 0.00027 0.00000 0.00882 0.00874 2.09116 A18 2.10172 -0.00096 0.00000 -0.00340 -0.00341 2.09831 A19 1.66899 -0.00031 0.00000 -0.00958 -0.00886 1.66013 A20 1.85685 0.00016 0.00000 -0.02612 -0.02725 1.82959 A21 1.68870 -0.00004 0.00000 -0.01737 -0.01673 1.67197 A22 2.17486 -0.00052 0.00000 0.02338 0.02297 2.19783 A23 2.11035 -0.00169 0.00000 -0.02117 -0.02202 2.08833 A24 1.85620 0.00229 0.00000 0.02534 0.02527 1.88147 A25 1.87040 -0.00165 0.00000 0.00735 0.00666 1.87706 A26 1.52282 0.00097 0.00000 0.02682 0.02709 1.54991 A27 1.80332 0.00162 0.00000 -0.00149 -0.00120 1.80212 A28 2.23708 -0.00059 0.00000 -0.03193 -0.03180 2.20528 A29 1.89097 -0.00268 0.00000 -0.03614 -0.03613 1.85484 A30 2.03055 0.00309 0.00000 0.05320 0.05252 2.08307 A31 1.93884 -0.00044 0.00000 -0.00597 -0.00537 1.93347 A32 1.86163 0.00034 0.00000 0.00050 0.00110 1.86273 A33 1.95383 0.00071 0.00000 0.00435 0.00242 1.95625 A34 1.83280 0.00083 0.00000 0.01126 0.01097 1.84377 A35 1.95909 -0.00023 0.00000 0.00369 0.00415 1.96323 A36 1.91090 -0.00120 0.00000 -0.01393 -0.01322 1.89768 A37 1.98279 -0.00057 0.00000 -0.01230 -0.01375 1.96904 A38 1.92778 0.00037 0.00000 0.00278 0.00337 1.93114 A39 1.84268 0.00078 0.00000 0.01748 0.01778 1.86045 A40 1.94840 0.00052 0.00000 0.00713 0.00716 1.95556 A41 1.91652 -0.00134 0.00000 -0.00949 -0.00856 1.90796 A42 1.83693 0.00028 0.00000 -0.00476 -0.00503 1.83190 A43 1.86432 0.00453 0.00000 0.03056 0.03049 1.89481 A44 2.28799 -0.00228 0.00000 -0.01371 -0.01389 2.27410 A45 2.13069 -0.00223 0.00000 -0.01628 -0.01645 2.11423 A46 1.88676 -0.00085 0.00000 -0.00226 -0.00260 1.88416 A47 2.27048 0.00158 0.00000 0.00586 0.00578 2.27625 A48 2.12420 -0.00067 0.00000 -0.00168 -0.00179 2.12241 A49 1.91457 -0.00323 0.00000 -0.02045 -0.02041 1.89416 D1 -1.23521 0.00174 0.00000 0.05840 0.05833 -1.17688 D2 -2.99574 0.00013 0.00000 0.03051 0.03030 -2.96544 D3 0.65599 -0.00010 0.00000 -0.03746 -0.03845 0.61754 D4 1.64338 0.00127 0.00000 0.05204 0.05207 1.69545 D5 -0.11715 -0.00034 0.00000 0.02415 0.02404 -0.09311 D6 -2.74861 -0.00056 0.00000 -0.04381 -0.04470 -2.79331 D7 -0.03740 0.00000 0.00000 -0.00832 -0.00900 -0.04640 D8 2.87040 0.00003 0.00000 -0.01502 -0.01513 2.85527 D9 -2.91749 0.00033 0.00000 -0.00190 -0.00263 -2.92012 D10 -0.00970 0.00036 0.00000 -0.00860 -0.00876 -0.01846 D11 -1.04108 -0.00210 0.00000 -0.00533 -0.00543 -1.04650 D12 1.20343 -0.00276 0.00000 0.00667 0.00642 1.20985 D13 3.11092 -0.00030 0.00000 0.02161 0.02168 3.13260 D14 1.07254 -0.00131 0.00000 -0.00113 -0.00128 1.07126 D15 -2.96614 -0.00196 0.00000 0.01087 0.01056 -2.95558 D16 -1.05865 0.00050 0.00000 0.02581 0.02582 -1.03283 D17 3.13513 -0.00195 0.00000 -0.02099 -0.02134 3.11378 D18 -0.90355 -0.00260 0.00000 -0.00899 -0.00950 -0.91305 D19 1.00394 -0.00015 0.00000 0.00595 0.00576 1.00970 D20 -0.59327 0.00110 0.00000 0.10761 0.10792 -0.48535 D21 -2.79813 0.00054 0.00000 0.10541 0.10635 -2.69178 D22 1.50778 -0.00037 0.00000 0.10047 0.10114 1.60892 D23 1.19218 0.00210 0.00000 0.06799 0.06607 1.25825 D24 -1.01268 0.00155 0.00000 0.06578 0.06450 -0.94818 D25 -2.98995 0.00064 0.00000 0.06084 0.05929 -2.93066 D26 3.03257 0.00081 0.00000 0.04321 0.04270 3.07526 D27 0.82771 0.00025 0.00000 0.04101 0.04113 0.86883 D28 -1.14957 -0.00066 0.00000 0.03607 0.03592 -1.11365 D29 1.13894 -0.00012 0.00000 0.02827 0.02809 1.16702 D30 -1.76620 -0.00033 0.00000 0.03338 0.03257 -1.73363 D31 2.94482 0.00111 0.00000 0.03604 0.03743 2.98225 D32 0.03968 0.00091 0.00000 0.04115 0.04192 0.08160 D33 -0.62969 0.00067 0.00000 0.00434 0.00473 -0.62496 D34 2.74836 0.00047 0.00000 0.00945 0.00922 2.75757 D35 -0.85210 0.00040 0.00000 0.04285 0.04267 -0.80943 D36 1.40386 -0.00019 0.00000 0.01993 0.02018 1.42404 D37 -2.84718 0.00334 0.00000 0.08107 0.08100 -2.76617 D38 -2.93352 -0.00178 0.00000 0.00194 0.00209 -2.93143 D39 -0.67756 -0.00237 0.00000 -0.02098 -0.02040 -0.69796 D40 1.35459 0.00115 0.00000 0.04015 0.04042 1.39501 D41 1.24746 0.00001 0.00000 0.05000 0.04925 1.29671 D42 -2.77976 -0.00058 0.00000 0.02708 0.02676 -2.75300 D43 -0.74762 0.00294 0.00000 0.08821 0.08759 -0.66003 D44 2.83157 -0.00014 0.00000 0.06796 0.06799 2.89956 D45 -1.46362 0.00081 0.00000 0.07857 0.07888 -1.38474 D46 0.62618 -0.00004 0.00000 0.06437 0.06482 0.69100 D47 1.10759 -0.00263 0.00000 -0.00188 -0.00218 1.10541 D48 3.09558 -0.00169 0.00000 0.00873 0.00871 3.10429 D49 -1.09781 -0.00253 0.00000 -0.00548 -0.00535 -1.10315 D50 -0.74301 -0.00001 0.00000 0.05192 0.05193 -0.69108 D51 1.24498 0.00093 0.00000 0.06252 0.06282 1.30780 D52 -2.94840 0.00009 0.00000 0.04832 0.04876 -2.89964 D53 -0.18589 0.00074 0.00000 -0.03192 -0.03203 -0.21792 D54 -1.93668 0.00111 0.00000 -0.05986 -0.05906 -1.99574 D55 1.74944 0.00060 0.00000 -0.04667 -0.04667 1.70277 D56 1.71817 0.00017 0.00000 -0.05357 -0.05453 1.66364 D57 -0.03261 0.00054 0.00000 -0.08151 -0.08156 -0.11418 D58 -2.62968 0.00004 0.00000 -0.06832 -0.06917 -2.69885 D59 -1.97245 -0.00010 0.00000 -0.01246 -0.01226 -1.98471 D60 2.55995 0.00026 0.00000 -0.04040 -0.03929 2.52067 D61 -0.03711 -0.00024 0.00000 -0.02721 -0.02690 -0.06401 D62 -1.79310 -0.00056 0.00000 0.05897 0.06049 -1.73261 D63 1.28447 0.00040 0.00000 0.09399 0.09532 1.37979 D64 2.73220 0.00023 0.00000 0.08629 0.08590 2.81809 D65 -0.47342 0.00119 0.00000 0.12131 0.12073 -0.35269 D66 0.11493 0.00011 0.00000 0.03077 0.03085 0.14577 D67 -3.09069 0.00107 0.00000 0.06579 0.06568 -3.02501 D68 1.92755 -0.00181 0.00000 0.00834 0.00764 1.93519 D69 -1.23521 -0.00078 0.00000 0.03983 0.03918 -1.19602 D70 -0.05265 0.00038 0.00000 0.01527 0.01485 -0.03780 D71 3.06778 0.00140 0.00000 0.04676 0.04639 3.11417 D72 -2.72253 0.00097 0.00000 0.05262 0.05339 -2.66914 D73 0.39789 0.00199 0.00000 0.08412 0.08493 0.48283 D74 -0.03098 -0.00035 0.00000 -0.11048 -0.11049 -0.14147 D75 2.16296 0.00013 0.00000 -0.11072 -0.11112 2.05184 D76 -2.08983 -0.00005 0.00000 -0.11821 -0.11837 -2.20820 D77 -2.22532 -0.00014 0.00000 -0.10887 -0.10851 -2.33383 D78 -0.03138 0.00034 0.00000 -0.10910 -0.10914 -0.14052 D79 1.99902 0.00016 0.00000 -0.11659 -0.11639 1.88263 D80 2.02969 -0.00027 0.00000 -0.11618 -0.11613 1.91355 D81 -2.05956 0.00021 0.00000 -0.11641 -0.11676 -2.17632 D82 -0.02916 0.00003 0.00000 -0.12390 -0.12402 -0.15317 D83 0.12712 -0.00038 0.00000 0.00365 0.00351 0.13063 D84 -2.99565 -0.00128 0.00000 -0.02433 -0.02456 -3.02021 D85 -0.15197 0.00075 0.00000 -0.01768 -0.01730 -0.16927 D86 3.04719 -0.00022 0.00000 -0.04950 -0.04878 2.99841 Item Value Threshold Converged? Maximum Force 0.009483 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.379601 0.001800 NO RMS Displacement 0.064636 0.001200 NO Predicted change in Energy=-3.299854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565458 -1.216213 0.690601 2 6 0 0.809326 -1.380801 0.832851 3 6 0 -0.137375 1.095634 0.211243 4 6 0 -1.047600 0.053586 0.342123 5 1 0 -1.214520 -2.083943 0.598307 6 1 0 -2.062075 0.162132 -0.034873 7 6 0 1.235339 -1.055921 -1.401781 8 1 0 0.632717 -1.887868 -1.736743 9 6 0 0.961355 0.302768 -1.625989 10 1 0 0.170579 0.703150 -2.243657 11 1 0 -0.464256 2.047314 -0.200654 12 1 0 1.232574 -2.377255 0.939466 13 6 0 1.056491 1.149103 1.140756 14 1 0 1.801822 1.861233 0.774627 15 1 0 0.697089 1.560302 2.093521 16 6 0 1.660271 -0.264882 1.401606 17 1 0 2.689979 -0.344015 1.042638 18 1 0 1.723203 -0.438880 2.483470 19 6 0 2.268013 1.005321 -1.570664 20 6 0 2.704037 -1.210309 -1.297994 21 8 0 3.269592 0.065046 -1.268248 22 8 0 3.380509 -2.202254 -1.216335 23 8 0 2.533633 2.168047 -1.728989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391889 0.000000 3 C 2.399516 2.723117 0.000000 4 C 1.402243 2.397176 1.389785 0.000000 5 H 1.087546 2.155313 3.379315 2.159287 0.000000 6 H 2.160095 3.373208 2.153246 1.087690 2.482765 7 C 2.765253 2.297959 3.019169 3.079613 3.325506 8 H 2.789040 2.625094 3.645404 3.303693 2.983822 9 C 3.163076 2.983859 2.282820 2.823376 3.921520 10 H 3.582677 3.770378 2.505077 2.931236 4.214635 11 H 3.384551 3.800279 1.087293 2.147056 4.274169 12 H 2.154731 1.087853 3.803685 3.385999 2.488109 13 C 2.903116 2.560530 1.513991 2.503033 3.988024 14 H 3.883522 3.391050 2.159635 3.402036 4.969288 15 H 3.357268 3.201871 2.110738 2.895087 4.378406 16 C 2.522782 1.514221 2.549411 2.925148 3.495525 17 H 3.388588 2.157729 3.279898 3.823389 4.297662 18 H 3.009417 2.108774 3.313532 3.536274 3.858793 19 C 4.251716 3.687578 2.994869 3.944343 5.135759 20 C 3.826767 2.856483 3.958382 4.285113 4.440077 21 O 4.492919 3.543726 3.854663 4.607772 5.311256 22 O 4.492142 3.388943 5.028872 5.208239 4.941783 23 O 5.187678 4.704316 3.471146 4.646039 6.127347 6 7 8 9 10 6 H 0.000000 7 C 3.771609 0.000000 8 H 3.789560 1.080503 0.000000 9 C 3.419438 1.404056 2.217917 0.000000 10 H 3.186874 2.221892 2.680281 1.080345 0.000000 11 H 2.476776 3.736496 4.364468 2.665969 2.526589 12 H 4.272298 2.688376 2.785932 3.719898 4.555107 13 C 3.475870 3.370255 4.205090 2.894860 3.526750 14 H 4.297898 3.683401 4.661495 2.982977 3.621069 15 H 3.754721 4.399031 5.154119 3.935224 4.452306 16 C 4.012689 2.943687 3.679563 3.158646 4.055146 17 H 4.898901 2.932230 3.786920 3.244695 4.271261 18 H 4.586021 3.964079 4.593355 4.244774 5.104958 19 C 4.671112 2.311635 3.327508 1.484587 2.223389 20 C 5.118095 1.480433 2.223050 2.331078 3.312706 21 O 5.473327 2.326495 3.314584 2.347861 3.310964 22 O 6.050446 2.439308 2.814254 3.506460 4.449766 23 O 5.292849 3.490932 4.479284 2.441707 2.827513 11 12 13 14 15 11 H 0.000000 12 H 4.874004 0.000000 13 C 2.217845 3.536485 0.000000 14 H 2.474047 4.279718 1.093936 0.000000 15 H 2.617086 4.137987 1.098187 1.746561 0.000000 16 C 3.525210 2.204227 1.559470 2.221149 2.176640 17 H 4.148907 2.503745 2.215246 2.392440 2.949981 18 H 4.262705 2.526254 2.183821 2.866504 2.280723 19 C 3.229238 4.337592 2.973257 2.539746 4.025178 20 C 4.674864 2.921163 3.772100 3.813675 4.817312 21 O 4.360134 3.871469 3.446200 3.090950 4.489437 22 O 5.820023 3.048234 4.710471 4.792506 5.684428 23 O 3.367154 5.428921 3.384617 2.626362 4.284137 16 17 18 19 20 16 C 0.000000 17 H 1.093352 0.000000 18 H 1.097572 1.737715 0.000000 19 C 3.288944 2.971213 4.338033 0.000000 20 C 3.044852 2.495841 3.982035 2.274529 0.000000 21 O 3.134786 2.417328 4.089088 1.406674 1.395445 22 O 3.683239 3.005469 4.420940 3.413464 1.203428 23 O 4.059869 3.743905 5.019729 1.203144 3.409998 21 22 23 21 O 0.000000 22 O 2.270605 0.000000 23 O 2.275200 4.481021 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.201620 -1.118537 -0.475276 2 6 0 -1.161891 -1.414690 0.401429 3 6 0 -1.651355 1.198987 -0.185503 4 6 0 -2.432615 0.226371 -0.798002 5 1 0 -2.646567 -1.903361 -1.082589 6 1 0 -3.041110 0.477967 -1.663740 7 6 0 0.473987 -0.754014 -1.070992 8 1 0 0.206815 -1.466612 -1.838005 9 6 0 0.336863 0.640596 -1.158362 10 1 0 0.040534 1.201397 -2.032912 11 1 0 -1.708756 2.229531 -0.527396 12 1 0 -0.847042 -2.445638 0.547851 13 6 0 -1.224010 0.999243 1.253123 14 1 0 -0.428902 1.700534 1.522736 15 1 0 -2.084129 1.271931 1.879103 16 6 0 -0.838408 -0.482370 1.549909 17 1 0 0.209796 -0.582545 1.844274 18 1 0 -1.411122 -0.840287 2.415101 19 6 0 1.343116 1.216484 -0.231104 20 6 0 1.612071 -1.041228 -0.168797 21 8 0 2.012070 0.161310 0.415301 22 8 0 2.147049 -2.083910 0.104791 23 8 0 1.612587 2.364104 0.009536 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2059661 0.8581629 0.6605945 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.0785529178 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= 215 RedAO= T EigKep= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999727 0.015403 -0.008340 -0.015481 Ang= 2.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677407715 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000340220 0.000037645 -0.001523090 2 6 0.001872569 -0.002410930 0.001192809 3 6 0.002529447 0.003222825 -0.000274631 4 6 -0.000714058 0.000508136 -0.000818720 5 1 0.000244254 -0.000183259 0.000271182 6 1 -0.000124305 -0.000213997 0.000257044 7 6 0.000861107 0.004317747 -0.000533589 8 1 0.000481901 -0.000538070 0.000754838 9 6 0.003531531 -0.005636243 0.001085953 10 1 0.000161514 -0.000050944 0.000053071 11 1 -0.000734454 0.000058558 0.000380938 12 1 -0.001638086 -0.000804903 -0.000939558 13 6 -0.000392017 -0.001261101 0.002802052 14 1 0.000267838 -0.001632523 0.000065322 15 1 -0.000404670 0.000537990 -0.000172591 16 6 -0.000024773 0.001295447 0.000166453 17 1 -0.000640447 0.000770049 0.000746473 18 1 -0.000719412 0.000180205 0.000211289 19 6 0.000362593 0.002436714 -0.001939082 20 6 -0.001292769 -0.003098924 0.001205459 21 8 -0.002338179 0.003171868 -0.003529712 22 8 -0.001088323 0.001399115 0.000181441 23 8 -0.000541480 -0.002105406 0.000356650 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636243 RMS 0.001606764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003384183 RMS 0.000944917 Search for a saddle point. Step number 20 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05595 -0.00188 0.00271 0.00482 0.00725 Eigenvalues --- 0.01035 0.01114 0.01477 0.01757 0.01947 Eigenvalues --- 0.02349 0.02474 0.03019 0.03075 0.03261 Eigenvalues --- 0.03426 0.03693 0.03831 0.03907 0.03941 Eigenvalues --- 0.04134 0.04345 0.04521 0.04790 0.05417 Eigenvalues --- 0.05935 0.06292 0.06632 0.07234 0.07716 Eigenvalues --- 0.08466 0.09139 0.09326 0.10321 0.10685 Eigenvalues --- 0.11091 0.13973 0.16378 0.18107 0.18440 Eigenvalues --- 0.20160 0.20657 0.22262 0.23422 0.24284 Eigenvalues --- 0.26234 0.30117 0.31855 0.38442 0.38935 Eigenvalues --- 0.39072 0.39086 0.39118 0.39250 0.39321 Eigenvalues --- 0.39461 0.39598 0.39819 0.41034 0.44268 Eigenvalues --- 0.60118 0.63007 0.69339 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D60 1 0.59311 0.59270 0.18493 0.13738 0.13524 D72 D6 D33 D73 D20 1 -0.12580 -0.12243 0.11064 -0.09895 0.09721 RFO step: Lambda0=1.615052826D-05 Lambda=-3.29408622D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09161464 RMS(Int)= 0.00410952 Iteration 2 RMS(Cart)= 0.00511281 RMS(Int)= 0.00109414 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00109408 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00109408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63029 -0.00074 0.00000 0.00066 0.00192 2.63221 R2 2.64986 -0.00010 0.00000 0.02100 0.02091 2.67076 R3 2.05516 -0.00002 0.00000 0.00045 0.00045 2.05562 R4 4.34251 0.00090 0.00000 0.10335 0.10480 4.44732 R5 2.05574 0.00001 0.00000 -0.00115 -0.00115 2.05460 R6 2.86146 0.00117 0.00000 -0.01278 -0.01294 2.84853 R7 2.62631 0.00047 0.00000 0.01268 0.01139 2.63770 R8 4.31390 0.00204 0.00000 -0.08671 -0.08815 4.22576 R9 2.05469 0.00012 0.00000 0.00010 0.00010 2.05479 R10 2.86103 0.00076 0.00000 0.00703 0.00704 2.86807 R11 2.05544 0.00000 0.00000 0.00005 0.00005 2.05548 R12 2.04186 -0.00009 0.00000 -0.00150 -0.00150 2.04036 R13 2.65328 -0.00192 0.00000 -0.02630 -0.02505 2.62823 R14 2.79761 -0.00209 0.00000 -0.02668 -0.02585 2.77176 R15 2.04156 -0.00016 0.00000 0.00046 0.00046 2.04202 R16 2.80546 -0.00161 0.00000 -0.01139 -0.01163 2.79384 R17 2.06724 -0.00091 0.00000 -0.00101 -0.00101 2.06623 R18 2.07527 0.00019 0.00000 -0.00131 -0.00131 2.07396 R19 2.94697 -0.00071 0.00000 -0.00428 -0.00442 2.94255 R20 2.06614 -0.00090 0.00000 -0.00120 -0.00120 2.06494 R21 2.07411 0.00014 0.00000 0.00090 0.00090 2.07501 R22 2.65823 -0.00338 0.00000 -0.02517 -0.02623 2.63199 R23 2.27361 -0.00219 0.00000 -0.00381 -0.00381 2.26980 R24 2.63701 0.00136 0.00000 0.02877 0.02829 2.66530 R25 2.27415 -0.00176 0.00000 -0.00653 -0.00653 2.26762 A1 2.06245 0.00025 0.00000 0.01467 0.01524 2.07769 A2 2.09879 -0.00040 0.00000 -0.00989 -0.01027 2.08852 A3 2.09004 0.00020 0.00000 -0.00603 -0.00613 2.08390 A4 1.63786 -0.00178 0.00000 -0.06319 -0.06192 1.57593 A5 2.09742 -0.00046 0.00000 -0.01642 -0.01729 2.08013 A6 2.10169 -0.00072 0.00000 0.00622 0.00352 2.10521 A7 1.72407 0.00003 0.00000 0.02373 0.02345 1.74752 A8 1.72833 0.00196 0.00000 -0.02618 -0.02745 1.70088 A9 2.00379 0.00111 0.00000 0.03828 0.03917 2.04295 A10 1.70177 -0.00187 0.00000 -0.05174 -0.05114 1.65063 A11 2.08869 -0.00042 0.00000 -0.01387 -0.01422 2.07446 A12 2.07730 -0.00085 0.00000 -0.03566 -0.03499 2.04230 A13 1.71511 -0.00004 0.00000 -0.00703 -0.00868 1.70643 A14 1.69798 0.00258 0.00000 0.11479 0.11329 1.81127 A15 2.02499 0.00101 0.00000 0.02558 0.02385 2.04884 A16 2.06824 0.00026 0.00000 -0.00467 -0.00678 2.06146 A17 2.09116 -0.00042 0.00000 -0.00557 -0.00462 2.08654 A18 2.09831 0.00013 0.00000 0.01133 0.01244 2.11075 A19 1.66013 -0.00179 0.00000 -0.13153 -0.13000 1.53012 A20 1.82959 0.00103 0.00000 0.02739 0.02549 1.85509 A21 1.67197 0.00125 0.00000 0.09516 0.09494 1.76691 A22 2.19783 0.00075 0.00000 0.03933 0.03871 2.23654 A23 2.08833 -0.00035 0.00000 -0.03498 -0.03257 2.05576 A24 1.88147 -0.00054 0.00000 0.00878 0.00654 1.88801 A25 1.87706 -0.00046 0.00000 0.00195 -0.00004 1.87703 A26 1.54991 -0.00016 0.00000 0.00925 0.01087 1.56079 A27 1.80212 0.00081 0.00000 0.03523 0.03450 1.83662 A28 2.20528 0.00030 0.00000 -0.01669 -0.01718 2.18810 A29 1.85484 0.00132 0.00000 0.00865 0.00954 1.86437 A30 2.08307 -0.00179 0.00000 -0.01764 -0.01872 2.06435 A31 1.93347 0.00072 0.00000 0.01858 0.02002 1.95348 A32 1.86273 -0.00047 0.00000 -0.01934 -0.01836 1.84437 A33 1.95625 -0.00004 0.00000 0.00617 0.00241 1.95866 A34 1.84377 0.00018 0.00000 0.00689 0.00645 1.85023 A35 1.96323 -0.00112 0.00000 -0.02554 -0.02457 1.93867 A36 1.89768 0.00079 0.00000 0.01347 0.01476 1.91244 A37 1.96904 0.00039 0.00000 0.00451 0.00100 1.97004 A38 1.93114 0.00061 0.00000 -0.00153 -0.00053 1.93061 A39 1.86045 -0.00035 0.00000 0.01796 0.01898 1.87944 A40 1.95556 -0.00104 0.00000 -0.01937 -0.01864 1.93692 A41 1.90796 0.00023 0.00000 0.00322 0.00437 1.91233 A42 1.83190 0.00018 0.00000 -0.00324 -0.00379 1.82811 A43 1.89481 -0.00061 0.00000 -0.00334 -0.00379 1.89101 A44 2.27410 0.00024 0.00000 -0.00415 -0.00408 2.27002 A45 2.11423 0.00037 0.00000 0.00725 0.00731 2.12154 A46 1.88416 -0.00049 0.00000 -0.01026 -0.00932 1.87484 A47 2.27625 0.00014 0.00000 0.01339 0.01245 2.28870 A48 2.12241 0.00038 0.00000 -0.00196 -0.00291 2.11951 A49 1.89416 0.00046 0.00000 0.00470 0.00389 1.89805 D1 -1.17688 -0.00079 0.00000 0.02933 0.02955 -1.14733 D2 -2.96544 0.00036 0.00000 0.04330 0.04163 -2.92382 D3 0.61754 0.00027 0.00000 -0.03924 -0.03969 0.57785 D4 1.69545 -0.00051 0.00000 0.02328 0.02386 1.71931 D5 -0.09311 0.00063 0.00000 0.03725 0.03593 -0.05718 D6 -2.79331 0.00054 0.00000 -0.04529 -0.04538 -2.83869 D7 -0.04640 0.00036 0.00000 -0.01813 -0.01822 -0.06461 D8 2.85527 0.00028 0.00000 -0.01148 -0.01167 2.84360 D9 -2.92012 0.00018 0.00000 -0.01147 -0.01187 -2.93199 D10 -0.01846 0.00010 0.00000 -0.00483 -0.00532 -0.02378 D11 -1.04650 -0.00019 0.00000 -0.04968 -0.05044 -1.09695 D12 1.20985 0.00022 0.00000 -0.05246 -0.05171 1.15813 D13 3.13260 0.00026 0.00000 -0.00719 -0.00372 3.12888 D14 1.07126 -0.00105 0.00000 -0.07644 -0.07816 0.99310 D15 -2.95558 -0.00064 0.00000 -0.07923 -0.07943 -3.03500 D16 -1.03283 -0.00060 0.00000 -0.03396 -0.03144 -1.06426 D17 3.11378 0.00061 0.00000 -0.03704 -0.03859 3.07519 D18 -0.91305 0.00102 0.00000 -0.03982 -0.03986 -0.95292 D19 1.00970 0.00106 0.00000 0.00544 0.00813 1.01783 D20 -0.48535 -0.00048 0.00000 0.13163 0.13098 -0.35437 D21 -2.69178 0.00011 0.00000 0.15522 0.15541 -2.53637 D22 1.60892 -0.00021 0.00000 0.15006 0.14976 1.75869 D23 1.25825 -0.00158 0.00000 0.04179 0.04172 1.29997 D24 -0.94818 -0.00098 0.00000 0.06538 0.06615 -0.88203 D25 -2.93066 -0.00130 0.00000 0.06022 0.06050 -2.87016 D26 3.07526 -0.00022 0.00000 0.06596 0.06464 3.13990 D27 0.86883 0.00038 0.00000 0.08955 0.08907 0.95790 D28 -1.11365 0.00006 0.00000 0.08439 0.08342 -1.03023 D29 1.16702 0.00082 0.00000 0.08538 0.08460 1.25162 D30 -1.73363 0.00098 0.00000 0.08111 0.08042 -1.65321 D31 2.98225 -0.00051 0.00000 0.04111 0.04048 3.02273 D32 0.08160 -0.00035 0.00000 0.03685 0.03630 0.11790 D33 -0.62496 -0.00086 0.00000 -0.00902 -0.00834 -0.63330 D34 2.75757 -0.00070 0.00000 -0.01328 -0.01251 2.74506 D35 -0.80943 -0.00083 0.00000 -0.08937 -0.08796 -0.89739 D36 1.42404 -0.00067 0.00000 -0.10326 -0.10219 1.32185 D37 -2.76617 -0.00247 0.00000 -0.11516 -0.11422 -2.88039 D38 -2.93143 0.00009 0.00000 -0.06021 -0.05988 -2.99131 D39 -0.69796 0.00025 0.00000 -0.07411 -0.07411 -0.77207 D40 1.39501 -0.00155 0.00000 -0.08601 -0.08614 1.30887 D41 1.29671 -0.00154 0.00000 -0.11169 -0.11260 1.18412 D42 -2.75300 -0.00138 0.00000 -0.12558 -0.12682 -2.87983 D43 -0.66003 -0.00318 0.00000 -0.13748 -0.13885 -0.79888 D44 2.89956 -0.00051 0.00000 0.09160 0.09032 2.98989 D45 -1.38474 -0.00020 0.00000 0.09839 0.09762 -1.28712 D46 0.69100 0.00044 0.00000 0.10613 0.10538 0.79638 D47 1.10541 0.00036 0.00000 0.09278 0.09474 1.20015 D48 3.10429 0.00068 0.00000 0.09956 0.10203 -3.07686 D49 -1.10315 0.00132 0.00000 0.10730 0.10980 -0.99336 D50 -0.69108 -0.00120 0.00000 0.03369 0.03261 -0.65846 D51 1.30780 -0.00089 0.00000 0.04048 0.03991 1.34771 D52 -2.89964 -0.00024 0.00000 0.04822 0.04767 -2.85196 D53 -0.21792 0.00052 0.00000 0.06385 0.06528 -0.15264 D54 -1.99574 0.00098 0.00000 0.05792 0.05913 -1.93661 D55 1.70277 0.00182 0.00000 0.10840 0.10888 1.81166 D56 1.66364 -0.00061 0.00000 -0.06866 -0.06895 1.59469 D57 -0.11418 -0.00016 0.00000 -0.07459 -0.07510 -0.18928 D58 -2.69885 0.00069 0.00000 -0.02411 -0.02535 -2.72420 D59 -1.98471 -0.00106 0.00000 -0.05435 -0.05350 -2.03821 D60 2.52067 -0.00061 0.00000 -0.06028 -0.05966 2.46101 D61 -0.06401 0.00024 0.00000 -0.00981 -0.00991 -0.07391 D62 -1.73261 -0.00223 0.00000 -0.09177 -0.09240 -1.82501 D63 1.37979 -0.00118 0.00000 -0.04471 -0.04503 1.33476 D64 2.81809 -0.00082 0.00000 0.01213 0.01143 2.82952 D65 -0.35269 0.00023 0.00000 0.05919 0.05880 -0.29389 D66 0.14577 -0.00078 0.00000 -0.02549 -0.02507 0.12071 D67 -3.02501 0.00027 0.00000 0.02157 0.02230 -3.00271 D68 1.93519 0.00048 0.00000 0.05883 0.05794 1.99313 D69 -1.19602 0.00014 0.00000 0.08597 0.08528 -1.11074 D70 -0.03780 0.00016 0.00000 0.03867 0.03909 0.00129 D71 3.11417 -0.00018 0.00000 0.06582 0.06643 -3.10259 D72 -2.66914 0.00023 0.00000 0.08536 0.08499 -2.58415 D73 0.48283 -0.00011 0.00000 0.11251 0.11233 0.59516 D74 -0.14147 -0.00001 0.00000 -0.15580 -0.15554 -0.29701 D75 2.05184 0.00028 0.00000 -0.16992 -0.17028 1.88156 D76 -2.20820 0.00003 0.00000 -0.18326 -0.18307 -2.39127 D77 -2.33383 -0.00005 0.00000 -0.16537 -0.16474 -2.49858 D78 -0.14052 0.00024 0.00000 -0.17949 -0.17948 -0.32000 D79 1.88263 -0.00001 0.00000 -0.19284 -0.19227 1.69036 D80 1.91355 -0.00011 0.00000 -0.16739 -0.16736 1.74619 D81 -2.17632 0.00018 0.00000 -0.18151 -0.18210 -2.35842 D82 -0.15317 -0.00007 0.00000 -0.19486 -0.19489 -0.34806 D83 0.13063 -0.00063 0.00000 -0.05568 -0.05560 0.07503 D84 -3.02021 -0.00033 0.00000 -0.07994 -0.08023 -3.10044 D85 -0.16927 0.00074 0.00000 0.04991 0.04970 -0.11957 D86 2.99841 -0.00020 0.00000 0.00752 0.00756 3.00597 Item Value Threshold Converged? Maximum Force 0.003384 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.474884 0.001800 NO RMS Displacement 0.090436 0.001200 NO Predicted change in Energy=-2.834212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.566239 -1.188788 0.681658 2 6 0 0.790504 -1.392916 0.921989 3 6 0 -0.062289 1.115837 0.192174 4 6 0 -1.004908 0.089110 0.266946 5 1 0 -1.226512 -2.044910 0.561774 6 1 0 -1.987370 0.197821 -0.187010 7 6 0 1.259328 -1.043214 -1.357592 8 1 0 0.659921 -1.915921 -1.569421 9 6 0 0.958327 0.289460 -1.617776 10 1 0 0.136472 0.637690 -2.226842 11 1 0 -0.360362 2.072134 -0.230877 12 1 0 1.161138 -2.408227 1.039799 13 6 0 1.028160 1.128797 1.247741 14 1 0 1.802365 1.868349 1.025925 15 1 0 0.542287 1.467078 2.171851 16 6 0 1.648680 -0.281824 1.470796 17 1 0 2.658370 -0.335017 1.056392 18 1 0 1.778299 -0.460701 2.546395 19 6 0 2.246259 1.010661 -1.700662 20 6 0 2.718114 -1.194769 -1.375892 21 8 0 3.275301 0.095803 -1.490955 22 8 0 3.410685 -2.173553 -1.328388 23 8 0 2.468716 2.178395 -1.872741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392903 0.000000 3 C 2.409326 2.748404 0.000000 4 C 1.413308 2.418468 1.395811 0.000000 5 H 1.087786 2.150164 3.388560 2.165658 0.000000 6 H 2.167228 3.387758 2.166211 1.087715 2.483832 7 C 2.740880 2.353418 2.968155 3.007997 3.296477 8 H 2.664497 2.549060 3.579994 3.188111 2.849081 9 C 3.130002 3.051059 2.236173 2.728847 3.869528 10 H 3.505595 3.803453 2.473817 2.796903 4.102493 11 H 3.392450 3.828860 1.087348 2.143747 4.281187 12 H 2.144558 1.087246 3.825476 3.394960 2.461988 13 C 2.869452 2.553749 1.517717 2.485210 3.953038 14 H 3.882639 3.416214 2.176774 3.409182 4.970224 15 H 3.240854 3.131028 2.099525 2.814476 4.249125 16 C 2.520156 1.507376 2.552595 2.937410 3.493068 17 H 3.356703 2.150846 3.202160 3.771301 4.273253 18 H 3.082891 2.117419 3.378697 3.639289 3.934124 19 C 4.292221 3.843787 2.987186 3.910348 5.149298 20 C 3.875632 3.005861 3.940605 4.267102 4.476312 21 O 4.596504 3.769987 3.874648 4.627143 5.390981 22 O 4.563548 3.541036 5.019337 5.211737 5.009278 23 O 5.203251 4.835409 3.434951 4.583605 6.117016 6 7 8 9 10 6 H 0.000000 7 C 3.667625 0.000000 8 H 3.658840 1.079712 0.000000 9 C 3.276067 1.390798 2.226003 0.000000 10 H 2.977432 2.200418 2.688332 1.080588 0.000000 11 H 2.482364 3.687585 4.328656 2.615407 2.507659 12 H 4.267276 2.760504 2.702150 3.792275 4.582412 13 C 3.466791 3.399828 4.164409 2.986728 3.620638 14 H 4.315549 3.801742 4.728815 3.192874 3.856191 15 H 3.684346 4.390067 5.045358 3.990131 4.494561 16 C 4.024827 2.954841 3.590381 3.215933 4.099366 17 H 4.838684 2.878573 3.658955 3.229751 4.252735 18 H 4.699512 3.981177 4.506482 4.309921 5.165835 19 C 4.568967 2.304372 3.331452 1.478435 2.206167 20 C 5.049191 1.466752 2.189446 2.314799 3.278246 21 O 5.422765 2.319331 3.300516 2.328509 3.269162 22 O 6.005427 2.430402 2.773297 3.487727 4.408036 23 O 5.159560 3.479478 4.486331 2.431945 2.817538 11 12 13 14 15 11 H 0.000000 12 H 4.899308 0.000000 13 C 2.237004 3.545625 0.000000 14 H 2.509675 4.324403 1.093404 0.000000 15 H 2.637038 4.084423 1.097491 1.749846 0.000000 16 C 3.531722 2.223745 1.557129 2.201084 2.185004 17 H 4.069911 2.557377 2.199306 2.363999 2.994929 18 H 4.324623 2.538420 2.185341 2.781525 2.320419 19 C 3.175133 4.514023 3.192303 2.892567 4.255373 20 C 4.632573 3.119651 3.890804 3.998751 4.940257 21 O 4.325705 4.140600 3.690145 3.412644 4.771364 22 O 5.783700 3.274728 4.818545 4.946357 5.808062 23 O 3.272719 5.588359 3.593642 2.990387 4.536059 16 17 18 19 20 16 C 0.000000 17 H 1.092718 0.000000 18 H 1.098049 1.735059 0.000000 19 C 3.476458 3.095485 4.519003 0.000000 20 C 3.175026 2.580456 4.099567 2.278605 0.000000 21 O 3.400069 2.656160 4.341763 1.392792 1.410416 22 O 3.810345 3.103767 4.540098 3.410820 1.199971 23 O 4.231356 3.864328 5.193291 1.201126 3.418669 21 22 23 21 O 0.000000 22 O 2.279196 0.000000 23 O 2.265729 4.485876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.222477 -1.011437 -0.621909 2 6 0 -1.319598 -1.430470 0.352463 3 6 0 -1.554276 1.258205 -0.166843 4 6 0 -2.318203 0.366438 -0.921467 5 1 0 -2.646926 -1.738414 -1.310840 6 1 0 -2.794703 0.682398 -1.846800 7 6 0 0.478582 -0.738131 -0.998755 8 1 0 0.159609 -1.472560 -1.723081 9 6 0 0.391254 0.647270 -1.084527 10 1 0 0.133932 1.203889 -1.974264 11 1 0 -1.531327 2.305782 -0.457328 12 1 0 -1.092731 -2.489791 0.444522 13 6 0 -1.375629 0.937955 1.305907 14 1 0 -0.645477 1.598290 1.781688 15 1 0 -2.340507 1.163758 1.777617 16 6 0 -1.016073 -0.558294 1.543833 17 1 0 0.029128 -0.666564 1.843612 18 1 0 -1.592349 -0.944146 2.395147 19 6 0 1.432204 1.197727 -0.190553 20 6 0 1.623171 -1.072397 -0.144623 21 8 0 2.110108 0.134026 0.400087 22 8 0 2.143523 -2.125284 0.101533 23 8 0 1.697323 2.338278 0.076953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1982884 0.8285546 0.6438659 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7249633673 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= 215 RedAO= T EigKep= 8.60D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 -0.016792 0.019324 0.013442 Ang= -3.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.675592302 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001017279 0.005220221 -0.001357680 2 6 -0.006844054 0.002114340 -0.002153163 3 6 -0.005715117 -0.001897412 0.001232587 4 6 0.004205490 -0.004182682 0.005333710 5 1 -0.000099582 0.000055585 0.000154072 6 1 0.000263229 0.000176374 0.000084199 7 6 0.000463680 -0.012015654 -0.001968030 8 1 -0.000931621 0.002042603 -0.002972118 9 6 -0.006541831 -0.000031398 -0.001551497 10 1 -0.000741676 0.000900193 0.001130350 11 1 0.001308772 0.000614092 0.000723714 12 1 0.001010003 0.000188315 -0.000110825 13 6 0.001000444 -0.002015535 -0.002661414 14 1 0.000178002 -0.000371253 -0.002128981 15 1 0.000447992 -0.000195747 0.000717221 16 6 0.002605716 0.002900305 0.000546346 17 1 0.001301543 -0.000430608 -0.000092461 18 1 -0.001062977 0.000578098 0.000374843 19 6 0.004407503 0.001620370 0.004442718 20 6 0.001881643 0.006293414 -0.001339603 21 8 0.002225297 -0.002154684 0.002024044 22 8 0.001805076 -0.002135917 0.001895917 23 8 -0.000150254 0.002726981 -0.002323948 ------------------------------------------------------------------- Cartesian Forces: Max 0.012015654 RMS 0.002855926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005917560 RMS 0.001476566 Search for a saddle point. Step number 21 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 12 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05579 -0.00067 0.00165 0.00405 0.00733 Eigenvalues --- 0.01113 0.01151 0.01489 0.01763 0.02139 Eigenvalues --- 0.02440 0.02626 0.02962 0.03113 0.03313 Eigenvalues --- 0.03540 0.03736 0.03815 0.03909 0.03954 Eigenvalues --- 0.04148 0.04442 0.04579 0.04834 0.05902 Eigenvalues --- 0.05984 0.06316 0.06637 0.07527 0.07757 Eigenvalues --- 0.08419 0.09168 0.09464 0.10305 0.10695 Eigenvalues --- 0.11180 0.13998 0.16427 0.18335 0.18521 Eigenvalues --- 0.20220 0.20657 0.22339 0.23379 0.24188 Eigenvalues --- 0.26300 0.30038 0.32029 0.38443 0.38943 Eigenvalues --- 0.39073 0.39092 0.39121 0.39251 0.39319 Eigenvalues --- 0.39476 0.39605 0.39820 0.41091 0.44305 Eigenvalues --- 0.60129 0.63067 0.69196 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D60 1 0.59543 0.59067 0.18664 0.13515 0.13462 D72 D6 D33 D20 D73 1 -0.12513 -0.12377 0.10896 0.09908 -0.09864 RFO step: Lambda0=6.430649260D-07 Lambda=-5.10527477D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.13193737 RMS(Int)= 0.00891659 Iteration 2 RMS(Cart)= 0.01492054 RMS(Int)= 0.00251282 Iteration 3 RMS(Cart)= 0.00014874 RMS(Int)= 0.00251151 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00251151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 -0.00055 0.00000 -0.01169 -0.01353 2.61868 R2 2.67076 -0.00474 0.00000 -0.03178 -0.03477 2.63599 R3 2.05562 0.00000 0.00000 0.00028 0.00028 2.05590 R4 4.44732 0.00051 0.00000 0.11729 0.11581 4.56313 R5 2.05460 0.00015 0.00000 0.00075 0.00075 2.05534 R6 2.84853 0.00203 0.00000 0.01559 0.01637 2.86489 R7 2.63770 -0.00158 0.00000 -0.00570 -0.00675 2.63095 R8 4.22576 0.00012 0.00000 -0.05895 -0.05770 4.16806 R9 2.05479 -0.00010 0.00000 -0.00092 -0.00092 2.05387 R10 2.86807 -0.00241 0.00000 0.00147 0.00351 2.87158 R11 2.05548 -0.00025 0.00000 0.00015 0.00015 2.05563 R12 2.04036 -0.00055 0.00000 -0.00019 -0.00019 2.04017 R13 2.62823 0.00209 0.00000 0.01009 0.00948 2.63770 R14 2.77176 0.00372 0.00000 0.02332 0.02343 2.79518 R15 2.04202 0.00021 0.00000 -0.00104 -0.00104 2.04098 R16 2.79384 0.00592 0.00000 0.04570 0.04540 2.83923 R17 2.06623 0.00031 0.00000 0.00073 0.00073 2.06696 R18 2.07396 0.00035 0.00000 0.00081 0.00081 2.07476 R19 2.94255 -0.00368 0.00000 -0.00773 -0.00445 2.93809 R20 2.06494 0.00126 0.00000 0.00106 0.00106 2.06600 R21 2.07501 0.00015 0.00000 0.00086 0.00086 2.07587 R22 2.63199 0.00300 0.00000 -0.00241 -0.00226 2.62974 R23 2.26980 0.00295 0.00000 0.00031 0.00031 2.27011 R24 2.66530 0.00043 0.00000 -0.00019 0.00021 2.66551 R25 2.26762 0.00286 0.00000 0.00309 0.00309 2.27070 A1 2.07769 -0.00006 0.00000 0.00834 0.00747 2.08516 A2 2.08852 0.00011 0.00000 -0.00480 -0.00426 2.08427 A3 2.08390 0.00009 0.00000 -0.00171 -0.00202 2.08189 A4 1.57593 0.00332 0.00000 0.08937 0.08882 1.66475 A5 2.08013 0.00092 0.00000 0.00388 0.00128 2.08141 A6 2.10521 -0.00002 0.00000 0.00661 0.00901 2.11422 A7 1.74752 -0.00092 0.00000 -0.00560 -0.00234 1.74518 A8 1.70088 -0.00220 0.00000 -0.07611 -0.08185 1.61903 A9 2.04295 -0.00095 0.00000 -0.01300 -0.01233 2.03062 A10 1.65063 0.00254 0.00000 0.01454 0.01434 1.66497 A11 2.07446 0.00116 0.00000 0.03238 0.03061 2.10507 A12 2.04230 0.00006 0.00000 -0.00495 -0.00372 2.03858 A13 1.70643 0.00060 0.00000 -0.02162 -0.01867 1.68776 A14 1.81127 -0.00346 0.00000 -0.00430 -0.00870 1.80257 A15 2.04884 -0.00100 0.00000 -0.02021 -0.01925 2.02958 A16 2.06146 0.00084 0.00000 0.00101 0.00118 2.06264 A17 2.08654 -0.00029 0.00000 -0.00091 -0.00180 2.08474 A18 2.11075 -0.00061 0.00000 -0.00600 -0.00622 2.10453 A19 1.53012 0.00292 0.00000 0.05777 0.06019 1.59031 A20 1.85509 -0.00275 0.00000 -0.05175 -0.06071 1.79438 A21 1.76691 -0.00094 0.00000 0.03057 0.03323 1.80014 A22 2.23654 -0.00178 0.00000 -0.03937 -0.03509 2.20145 A23 2.05576 0.00223 0.00000 0.04271 0.03944 2.09520 A24 1.88801 -0.00012 0.00000 -0.01867 -0.01971 1.86830 A25 1.87703 0.00133 0.00000 0.06677 0.05742 1.93444 A26 1.56079 0.00019 0.00000 0.03961 0.04125 1.60204 A27 1.83662 -0.00203 0.00000 -0.15024 -0.14475 1.69188 A28 2.18810 -0.00047 0.00000 0.00085 0.00165 2.18975 A29 1.86437 -0.00047 0.00000 0.01197 0.01189 1.87627 A30 2.06435 0.00120 0.00000 0.00441 0.00373 2.06808 A31 1.95348 -0.00100 0.00000 -0.00127 -0.00110 1.95238 A32 1.84437 -0.00011 0.00000 -0.01025 -0.00936 1.83501 A33 1.95866 0.00136 0.00000 0.01874 0.01661 1.97527 A34 1.85023 0.00069 0.00000 -0.00089 -0.00116 1.84907 A35 1.93867 0.00022 0.00000 0.01268 0.01262 1.95129 A36 1.91244 -0.00124 0.00000 -0.02233 -0.02107 1.89137 A37 1.97004 -0.00134 0.00000 -0.02197 -0.02376 1.94628 A38 1.93061 -0.00032 0.00000 -0.00933 -0.00831 1.92230 A39 1.87944 0.00118 0.00000 0.01624 0.01645 1.89589 A40 1.93692 0.00145 0.00000 0.02099 0.02003 1.95695 A41 1.91233 -0.00088 0.00000 -0.00516 -0.00316 1.90917 A42 1.82811 -0.00002 0.00000 0.00089 0.00059 1.82870 A43 1.89101 -0.00061 0.00000 -0.01151 -0.01267 1.87834 A44 2.27002 -0.00055 0.00000 -0.00302 -0.00238 2.26765 A45 2.12154 0.00117 0.00000 0.01419 0.01462 2.13617 A46 1.87484 0.00086 0.00000 0.01880 0.01825 1.89309 A47 2.28870 -0.00027 0.00000 -0.00818 -0.00794 2.28077 A48 2.11951 -0.00057 0.00000 -0.01046 -0.01019 2.10931 A49 1.89805 0.00037 0.00000 0.00434 0.00443 1.90248 D1 -1.14733 -0.00012 0.00000 0.03288 0.03991 -1.10742 D2 -2.92382 -0.00107 0.00000 -0.01222 -0.00970 -2.93352 D3 0.57785 -0.00069 0.00000 -0.00162 -0.00073 0.57712 D4 1.71931 0.00043 0.00000 0.04004 0.04450 1.76381 D5 -0.05718 -0.00052 0.00000 -0.00506 -0.00511 -0.06229 D6 -2.83869 -0.00015 0.00000 0.00554 0.00386 -2.83484 D7 -0.06461 0.00045 0.00000 0.02117 0.02135 -0.04326 D8 2.84360 0.00011 0.00000 -0.00740 -0.00965 2.83395 D9 -2.93199 -0.00010 0.00000 0.01452 0.01713 -2.91486 D10 -0.02378 -0.00044 0.00000 -0.01404 -0.01387 -0.03766 D11 -1.09695 -0.00030 0.00000 -0.18815 -0.18692 -1.28387 D12 1.15813 -0.00168 0.00000 -0.21956 -0.21605 0.94208 D13 3.12888 -0.00311 0.00000 -0.24531 -0.24581 2.88306 D14 0.99310 0.00123 0.00000 -0.16614 -0.16512 0.82798 D15 -3.03500 -0.00015 0.00000 -0.19756 -0.19425 3.05393 D16 -1.06426 -0.00158 0.00000 -0.22330 -0.22402 -1.28828 D17 3.07519 -0.00061 0.00000 -0.20232 -0.19881 2.87638 D18 -0.95292 -0.00199 0.00000 -0.23373 -0.22794 -1.18086 D19 1.01783 -0.00342 0.00000 -0.25948 -0.25770 0.76012 D20 -0.35437 0.00005 0.00000 -0.02037 -0.02066 -0.37503 D21 -2.53637 -0.00060 0.00000 -0.02427 -0.02299 -2.55936 D22 1.75869 -0.00107 0.00000 -0.02948 -0.02843 1.73026 D23 1.29997 0.00262 0.00000 0.03989 0.03513 1.33511 D24 -0.88203 0.00197 0.00000 0.03600 0.03281 -0.84923 D25 -2.87016 0.00150 0.00000 0.03078 0.02736 -2.84279 D26 3.13990 0.00005 0.00000 -0.01325 -0.01450 3.12540 D27 0.95790 -0.00060 0.00000 -0.01714 -0.01683 0.94107 D28 -1.03023 -0.00107 0.00000 -0.02236 -0.02227 -1.05250 D29 1.25162 -0.00209 0.00000 -0.00301 -0.00898 1.24264 D30 -1.65321 -0.00179 0.00000 0.02523 0.02176 -1.63145 D31 3.02273 0.00029 0.00000 -0.01337 -0.01600 3.00672 D32 0.11790 0.00059 0.00000 0.01487 0.01473 0.13263 D33 -0.63330 0.00044 0.00000 -0.00500 -0.00607 -0.63937 D34 2.74506 0.00074 0.00000 0.02325 0.02466 2.76972 D35 -0.89739 0.00136 0.00000 -0.17101 -0.17732 -1.07471 D36 1.32185 0.00123 0.00000 -0.13953 -0.14038 1.18147 D37 -2.88039 0.00226 0.00000 -0.14395 -0.14462 -3.02502 D38 -2.99131 -0.00044 0.00000 -0.20342 -0.20821 3.08367 D39 -0.77207 -0.00057 0.00000 -0.17194 -0.17127 -0.94333 D40 1.30887 0.00046 0.00000 -0.17635 -0.17551 1.13336 D41 1.18412 0.00147 0.00000 -0.17248 -0.17863 1.00549 D42 -2.87983 0.00133 0.00000 -0.14100 -0.14169 -3.02151 D43 -0.79888 0.00236 0.00000 -0.14541 -0.14593 -0.94482 D44 2.98989 -0.00028 0.00000 0.01356 0.01269 3.00257 D45 -1.28712 -0.00003 0.00000 0.00598 0.00545 -1.28167 D46 0.79638 -0.00085 0.00000 -0.01718 -0.01695 0.77944 D47 1.20015 -0.00131 0.00000 0.00068 0.00214 1.20229 D48 -3.07686 -0.00105 0.00000 -0.00689 -0.00509 -3.08196 D49 -0.99336 -0.00187 0.00000 -0.03005 -0.02749 -1.02085 D50 -0.65846 0.00051 0.00000 0.03750 0.03695 -0.62151 D51 1.34771 0.00076 0.00000 0.02993 0.02972 1.37743 D52 -2.85196 -0.00006 0.00000 0.00676 0.00732 -2.84464 D53 -0.15264 0.00037 0.00000 0.21367 0.21307 0.06043 D54 -1.93661 -0.00071 0.00000 0.10808 0.10881 -1.82780 D55 1.81166 -0.00156 0.00000 0.07791 0.07795 1.88961 D56 1.59469 0.00120 0.00000 0.23016 0.22850 1.82319 D57 -0.18928 0.00012 0.00000 0.12457 0.12425 -0.06503 D58 -2.72420 -0.00073 0.00000 0.09440 0.09338 -2.63081 D59 -2.03821 0.00269 0.00000 0.20961 0.20889 -1.82932 D60 2.46101 0.00161 0.00000 0.10403 0.10463 2.56564 D61 -0.07391 0.00076 0.00000 0.07386 0.07377 -0.00014 D62 -1.82501 0.00303 0.00000 -0.00543 0.00253 -1.82248 D63 1.33476 0.00163 0.00000 -0.01628 -0.00944 1.32532 D64 2.82952 -0.00035 0.00000 -0.09836 -0.09846 2.73106 D65 -0.29389 -0.00175 0.00000 -0.10920 -0.11043 -0.40432 D66 0.12071 -0.00045 0.00000 -0.05594 -0.05748 0.06322 D67 -3.00271 -0.00185 0.00000 -0.06678 -0.06946 -3.07216 D68 1.99313 -0.00027 0.00000 -0.05284 -0.05895 1.93418 D69 -1.11074 -0.00059 0.00000 -0.04270 -0.04778 -1.15852 D70 0.00129 -0.00064 0.00000 -0.06547 -0.06483 -0.06354 D71 -3.10259 -0.00097 0.00000 -0.05533 -0.05365 3.12695 D72 -2.58415 -0.00079 0.00000 -0.09139 -0.09203 -2.67619 D73 0.59516 -0.00112 0.00000 -0.08126 -0.08086 0.51429 D74 -0.29701 0.00072 0.00000 0.02842 0.02838 -0.26863 D75 1.88156 0.00040 0.00000 0.01573 0.01472 1.89628 D76 -2.39127 0.00070 0.00000 0.02578 0.02515 -2.36612 D77 -2.49858 0.00083 0.00000 0.00559 0.00624 -2.49234 D78 -0.32000 0.00051 0.00000 -0.00710 -0.00742 -0.32742 D79 1.69036 0.00081 0.00000 0.00295 0.00300 1.69336 D80 1.74619 0.00061 0.00000 0.01281 0.01320 1.75939 D81 -2.35842 0.00030 0.00000 0.00012 -0.00047 -2.35888 D82 -0.34806 0.00059 0.00000 0.01017 0.00996 -0.33810 D83 0.07503 0.00036 0.00000 0.03092 0.02862 0.10365 D84 -3.10044 0.00062 0.00000 0.02143 0.01810 -3.08234 D85 -0.11957 0.00003 0.00000 0.01222 0.01454 -0.10503 D86 3.00597 0.00127 0.00000 0.02178 0.02510 3.03108 Item Value Threshold Converged? Maximum Force 0.005918 0.000450 NO RMS Force 0.001477 0.000300 NO Maximum Displacement 0.545760 0.001800 NO RMS Displacement 0.142385 0.001200 NO Predicted change in Energy=-4.576728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665265 -1.118716 0.714980 2 6 0 0.667505 -1.432441 0.928490 3 6 0 0.007526 1.108402 0.162119 4 6 0 -1.009322 0.167201 0.298075 5 1 0 -1.395219 -1.920396 0.625117 6 1 0 -1.988214 0.342461 -0.142777 7 6 0 1.348668 -1.099575 -1.364110 8 1 0 0.866197 -2.017974 -1.662992 9 6 0 0.898164 0.193209 -1.636224 10 1 0 0.033224 0.442751 -2.232960 11 1 0 -0.194328 2.081638 -0.277580 12 1 0 0.953905 -2.473267 1.061225 13 6 0 1.135574 1.050067 1.178592 14 1 0 1.954243 1.726944 0.917830 15 1 0 0.704092 1.442866 2.108621 16 6 0 1.643896 -0.394677 1.446246 17 1 0 2.636630 -0.567113 1.021973 18 1 0 1.771805 -0.541821 2.527312 19 6 0 2.104787 1.084966 -1.715035 20 6 0 2.823408 -1.034134 -1.270620 21 8 0 3.220330 0.312619 -1.405864 22 8 0 3.637724 -1.903984 -1.115368 23 8 0 2.179912 2.262269 -1.941766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385744 0.000000 3 C 2.391309 2.734736 0.000000 4 C 1.394907 2.401672 1.392237 0.000000 5 H 1.087933 2.141252 3.369819 2.148007 0.000000 6 H 2.149646 3.369085 2.159307 1.087794 2.462078 7 C 2.894635 2.414704 3.000534 3.150825 3.487075 8 H 2.967961 2.664227 3.720561 3.484013 3.218535 9 C 3.113458 3.045275 2.205641 2.716743 3.852349 10 H 3.408287 3.730070 2.485992 2.751176 3.974106 11 H 3.383669 3.813936 1.086861 2.158857 4.274725 12 H 2.139254 1.087641 3.812136 3.377681 2.452394 13 C 2.856848 2.538600 1.519577 2.480997 3.941434 14 H 3.873080 3.411382 2.177935 3.405821 4.960611 15 H 3.221658 3.108287 2.094264 2.800213 4.233134 16 C 2.528083 1.516036 2.566308 2.945093 3.498326 17 H 3.361699 2.152902 3.234020 3.788960 4.271378 18 H 3.091386 2.137503 3.380836 3.634127 3.943204 19 C 4.293527 3.923180 2.814740 3.820024 5.172867 20 C 4.015047 3.105261 3.817381 4.312056 4.709149 21 O 4.652370 3.874450 3.662507 4.562293 5.514937 22 O 4.741576 3.636195 4.887206 5.280404 5.325418 23 O 5.156005 4.916973 3.236820 4.424637 6.071666 6 7 8 9 10 6 H 0.000000 7 C 3.834829 0.000000 8 H 4.003795 1.079613 0.000000 9 C 3.253282 1.395812 2.211576 0.000000 10 H 2.909491 2.205462 2.659675 1.080040 0.000000 11 H 2.502186 3.698851 4.455434 2.570139 2.561492 12 H 4.246647 2.815158 2.763393 3.793341 4.494716 13 C 3.464791 3.336421 4.190470 2.951908 3.636303 14 H 4.310992 3.682823 4.676419 3.160829 3.907294 15 H 3.678070 4.351937 5.121402 3.952616 4.505511 16 C 4.032442 2.912412 3.592669 3.225423 4.102695 17 H 4.855219 2.763287 3.528238 3.265940 4.288606 18 H 4.695644 3.953897 4.534071 4.317239 5.162580 19 C 4.447018 2.338179 3.341414 1.502458 2.229812 20 C 5.130181 1.479148 2.225437 2.312273 3.300366 21 O 5.359591 2.345027 3.322607 2.336618 3.295249 22 O 6.135441 2.439000 2.827410 3.489227 4.443940 23 O 4.929027 3.510932 4.485982 2.453007 2.829082 11 12 13 14 15 11 H 0.000000 12 H 4.884465 0.000000 13 C 2.225582 3.529967 0.000000 14 H 2.484184 4.320071 1.093790 0.000000 15 H 2.628525 4.061472 1.097918 1.749731 0.000000 16 C 3.533098 2.223706 1.554772 2.208352 2.167611 17 H 4.088892 2.542937 2.212006 2.395662 2.992578 18 H 4.314583 2.559074 2.181271 2.787653 2.292225 19 C 2.888869 4.657592 3.051830 2.714181 4.087834 20 C 4.449819 3.317174 3.631985 3.628818 4.695349 21 O 4.007785 4.357106 3.401389 3.000475 4.467720 22 O 5.592110 3.502075 4.499936 4.489059 5.495609 23 O 2.905023 5.739891 3.506666 2.918011 4.388064 16 17 18 19 20 16 C 0.000000 17 H 1.093281 0.000000 18 H 1.098506 1.736262 0.000000 19 C 3.520719 3.240899 4.555745 0.000000 20 C 3.030101 2.347121 3.971464 2.281338 0.000000 21 O 3.334658 2.647456 4.277635 1.391597 1.410526 22 O 3.579836 2.712497 4.313497 3.412230 1.201604 23 O 4.338813 4.122831 5.291703 1.201288 3.425025 21 22 23 21 O 0.000000 22 O 2.274188 0.000000 23 O 2.273938 4.490636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.390395 -0.717809 -0.667940 2 6 0 -1.491589 -1.417784 0.121026 3 6 0 -1.372962 1.314022 0.076941 4 6 0 -2.320502 0.674457 -0.717697 5 1 0 -2.964325 -1.249171 -1.424153 6 1 0 -2.810561 1.205794 -1.530605 7 6 0 0.470241 -0.734649 -1.109968 8 1 0 0.211447 -1.390398 -1.927637 9 6 0 0.368107 0.657419 -1.107289 10 1 0 0.068204 1.265339 -1.948109 11 1 0 -1.197952 2.382150 -0.021759 12 1 0 -1.416669 -2.497302 0.011523 13 6 0 -1.109720 0.712768 1.447455 14 1 0 -0.259687 1.188811 1.944651 15 1 0 -1.992563 0.969465 2.047555 16 6 0 -0.969451 -0.835415 1.419712 17 1 0 0.061029 -1.158612 1.589765 18 1 0 -1.539923 -1.268237 2.252743 19 6 0 1.426947 1.186394 -0.181857 20 6 0 1.579724 -1.089762 -0.198475 21 8 0 2.065353 0.093408 0.396383 22 8 0 2.068375 -2.156103 0.062278 23 8 0 1.703598 2.319483 0.105661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2028436 0.8447969 0.6524537 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.4518078170 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= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998379 -0.050213 -0.015141 0.022088 Ang= -6.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.676409161 A.U. after 15 cycles NFock= 15 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001001826 -0.010455180 -0.000105040 2 6 0.004546755 -0.000189314 0.003460802 3 6 0.001018565 -0.000070933 0.001746702 4 6 -0.001530990 0.007488533 -0.003938120 5 1 -0.000069775 -0.000076916 0.000250092 6 1 -0.000387583 0.000696998 0.000772871 7 6 0.001638907 0.004547213 -0.002258005 8 1 0.000077985 -0.000934075 0.001691851 9 6 0.005319380 0.005912154 -0.002992255 10 1 -0.000361089 0.000686274 -0.000243057 11 1 -0.001109181 -0.000054788 0.000390783 12 1 0.000380745 0.000078262 -0.000374424 13 6 0.000164447 0.000561811 0.001449509 14 1 0.000010791 -0.000900495 -0.001679055 15 1 0.000831412 0.001124670 0.000129827 16 6 -0.000704926 -0.000386496 -0.001588112 17 1 0.000036262 0.000630673 0.002649121 18 1 -0.002017542 -0.000043360 -0.000161908 19 6 -0.005766403 -0.006285595 0.003251595 20 6 -0.002816044 -0.001670322 -0.002248965 21 8 -0.001150789 -0.000537048 0.000545805 22 8 0.000030362 0.000246856 0.000901206 23 8 0.000856884 -0.000368921 -0.001651222 ------------------------------------------------------------------- Cartesian Forces: Max 0.010455180 RMS 0.002574426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008223509 RMS 0.001203443 Search for a saddle point. Step number 22 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 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05536 0.00035 0.00273 0.00474 0.00757 Eigenvalues --- 0.01114 0.01145 0.01488 0.01764 0.02135 Eigenvalues --- 0.02452 0.02651 0.02973 0.03122 0.03278 Eigenvalues --- 0.03547 0.03732 0.03791 0.03908 0.03954 Eigenvalues --- 0.04142 0.04439 0.04556 0.04832 0.05855 Eigenvalues --- 0.06027 0.06299 0.06631 0.07608 0.07868 Eigenvalues --- 0.08408 0.09166 0.09502 0.10292 0.10590 Eigenvalues --- 0.11068 0.13890 0.16364 0.18247 0.18517 Eigenvalues --- 0.20189 0.20627 0.22407 0.23371 0.24149 Eigenvalues --- 0.26398 0.30168 0.31963 0.38442 0.38942 Eigenvalues --- 0.39072 0.39090 0.39116 0.39244 0.39316 Eigenvalues --- 0.39475 0.39603 0.39820 0.41026 0.44019 Eigenvalues --- 0.60125 0.63070 0.69083 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D34 D60 1 0.59815 0.59007 0.18245 0.13599 0.13581 D72 D6 D33 D73 D20 1 -0.13169 -0.12413 0.10841 -0.10481 0.09857 RFO step: Lambda0=1.169429383D-04 Lambda=-3.82783775D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04847126 RMS(Int)= 0.00162449 Iteration 2 RMS(Cart)= 0.00195244 RMS(Int)= 0.00045704 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00045703 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61868 0.00061 0.00000 0.00918 0.00881 2.62748 R2 2.63599 0.00822 0.00000 0.02299 0.02259 2.65858 R3 2.05590 0.00008 0.00000 -0.00028 -0.00028 2.05562 R4 4.56313 0.00102 0.00000 -0.08296 -0.08318 4.47995 R5 2.05534 -0.00002 0.00000 -0.00038 -0.00038 2.05497 R6 2.86489 -0.00049 0.00000 -0.00992 -0.01010 2.85479 R7 2.63095 -0.00041 0.00000 0.00299 0.00299 2.63393 R8 4.16806 0.00121 0.00000 0.00613 0.00650 4.17456 R9 2.05387 0.00000 0.00000 0.00080 0.00080 2.05467 R10 2.87158 0.00078 0.00000 -0.00166 -0.00137 2.87021 R11 2.05563 0.00015 0.00000 -0.00020 -0.00020 2.05543 R12 2.04017 0.00029 0.00000 0.00055 0.00055 2.04072 R13 2.63770 0.00155 0.00000 0.00926 0.00954 2.64724 R14 2.79518 -0.00384 0.00000 -0.01747 -0.01754 2.77764 R15 2.04098 0.00058 0.00000 0.00167 0.00167 2.04265 R16 2.83923 -0.00720 0.00000 -0.04257 -0.04249 2.79674 R17 2.06696 -0.00015 0.00000 -0.00030 -0.00030 2.06666 R18 2.07476 0.00019 0.00000 -0.00022 -0.00022 2.07455 R19 2.93809 0.00089 0.00000 0.00297 0.00311 2.94120 R20 2.06600 -0.00110 0.00000 -0.00075 -0.00075 2.06525 R21 2.07587 -0.00039 0.00000 -0.00086 -0.00086 2.07501 R22 2.62974 -0.00119 0.00000 0.00455 0.00459 2.63433 R23 2.27011 0.00000 0.00000 0.00229 0.00229 2.27239 R24 2.66551 -0.00243 0.00000 -0.01322 -0.01326 2.65224 R25 2.27070 -0.00004 0.00000 0.00253 0.00253 2.27323 A1 2.08516 -0.00096 0.00000 -0.00592 -0.00673 2.07843 A2 2.08427 0.00053 0.00000 0.00787 0.00813 2.09240 A3 2.08189 0.00058 0.00000 0.00378 0.00406 2.08595 A4 1.66475 -0.00188 0.00000 -0.02771 -0.02722 1.63753 A5 2.08141 -0.00064 0.00000 -0.00330 -0.00366 2.07774 A6 2.11422 0.00008 0.00000 -0.01287 -0.01311 2.10111 A7 1.74518 0.00042 0.00000 -0.00557 -0.00561 1.73958 A8 1.61903 0.00143 0.00000 0.06157 0.06057 1.67960 A9 2.03062 0.00061 0.00000 0.00633 0.00658 2.03720 A10 1.66497 -0.00110 0.00000 -0.00492 -0.00444 1.66053 A11 2.10507 -0.00042 0.00000 -0.00668 -0.00683 2.09825 A12 2.03858 0.00019 0.00000 0.01462 0.01422 2.05280 A13 1.68776 0.00002 0.00000 0.00159 0.00169 1.68945 A14 1.80257 0.00126 0.00000 0.00009 -0.00054 1.80204 A15 2.02958 0.00015 0.00000 -0.00651 -0.00595 2.02363 A16 2.06264 -0.00063 0.00000 -0.00291 -0.00331 2.05933 A17 2.08474 0.00078 0.00000 0.00806 0.00822 2.09296 A18 2.10453 -0.00006 0.00000 -0.00091 -0.00078 2.10375 A19 1.59031 -0.00096 0.00000 -0.01556 -0.01607 1.57424 A20 1.79438 0.00127 0.00000 0.04025 0.03993 1.83431 A21 1.80014 -0.00079 0.00000 -0.03930 -0.03930 1.76084 A22 2.20145 0.00115 0.00000 0.01210 0.01262 2.21408 A23 2.09520 -0.00124 0.00000 -0.01265 -0.01340 2.08179 A24 1.86830 0.00034 0.00000 0.00703 0.00716 1.87546 A25 1.93444 -0.00073 0.00000 -0.03637 -0.03647 1.89797 A26 1.60204 0.00008 0.00000 0.01048 0.01046 1.61250 A27 1.69188 0.00072 0.00000 0.01669 0.01652 1.70839 A28 2.18975 0.00078 0.00000 0.00541 0.00578 2.19553 A29 1.87627 -0.00093 0.00000 -0.00907 -0.00934 1.86693 A30 2.06808 0.00016 0.00000 0.01046 0.01026 2.07834 A31 1.95238 -0.00019 0.00000 -0.01183 -0.01101 1.94137 A32 1.83501 -0.00034 0.00000 0.00379 0.00430 1.83932 A33 1.97527 0.00042 0.00000 0.00414 0.00192 1.97719 A34 1.84907 0.00015 0.00000 -0.00070 -0.00102 1.84805 A35 1.95129 -0.00038 0.00000 -0.00074 -0.00018 1.95111 A36 1.89137 0.00035 0.00000 0.00605 0.00672 1.89809 A37 1.94628 0.00103 0.00000 0.01546 0.01289 1.95917 A38 1.92230 0.00043 0.00000 0.00870 0.00947 1.93178 A39 1.89589 -0.00078 0.00000 -0.02064 -0.01978 1.87611 A40 1.95695 -0.00099 0.00000 -0.00624 -0.00576 1.95119 A41 1.90917 0.00016 0.00000 -0.00301 -0.00205 1.90712 A42 1.82870 0.00008 0.00000 0.00408 0.00371 1.83241 A43 1.87834 0.00138 0.00000 0.00991 0.00984 1.88818 A44 2.26765 0.00012 0.00000 0.00286 0.00261 2.27025 A45 2.13617 -0.00148 0.00000 -0.01121 -0.01147 2.12469 A46 1.89309 -0.00053 0.00000 -0.00598 -0.00621 1.88688 A47 2.28077 0.00046 0.00000 0.00157 0.00148 2.28225 A48 2.10931 0.00008 0.00000 0.00458 0.00448 2.11379 A49 1.90248 -0.00027 0.00000 -0.00482 -0.00473 1.89775 D1 -1.10742 -0.00102 0.00000 -0.03210 -0.03167 -1.13909 D2 -2.93352 -0.00022 0.00000 -0.00804 -0.00813 -2.94165 D3 0.57712 -0.00048 0.00000 0.02128 0.02069 0.59781 D4 1.76381 -0.00031 0.00000 -0.00774 -0.00727 1.75654 D5 -0.06229 0.00050 0.00000 0.01632 0.01627 -0.04601 D6 -2.83484 0.00023 0.00000 0.04565 0.04510 -2.78974 D7 -0.04326 0.00058 0.00000 0.03330 0.03317 -0.01009 D8 2.83395 0.00094 0.00000 0.05074 0.05078 2.88473 D9 -2.91486 -0.00012 0.00000 0.00833 0.00821 -2.90665 D10 -0.03766 0.00023 0.00000 0.02577 0.02583 -0.01183 D11 -1.28387 0.00065 0.00000 0.01419 0.01424 -1.26963 D12 0.94208 0.00181 0.00000 0.03016 0.03063 0.97271 D13 2.88306 0.00234 0.00000 0.03824 0.03762 2.92068 D14 0.82798 -0.00041 0.00000 0.00230 0.00256 0.83054 D15 3.05393 0.00075 0.00000 0.01827 0.01896 3.07289 D16 -1.28828 0.00128 0.00000 0.02635 0.02595 -1.26233 D17 2.87638 0.00059 0.00000 0.02173 0.02275 2.89913 D18 -1.18086 0.00175 0.00000 0.03770 0.03914 -1.14171 D19 0.76012 0.00228 0.00000 0.04578 0.04613 0.80625 D20 -0.37503 -0.00052 0.00000 -0.10093 -0.10091 -0.47594 D21 -2.55936 -0.00029 0.00000 -0.11050 -0.11012 -2.66948 D22 1.73026 -0.00018 0.00000 -0.10858 -0.10854 1.62172 D23 1.33511 -0.00184 0.00000 -0.09726 -0.09796 1.23714 D24 -0.84923 -0.00161 0.00000 -0.10683 -0.10717 -0.95640 D25 -2.84279 -0.00150 0.00000 -0.10491 -0.10559 -2.94838 D26 3.12540 -0.00053 0.00000 -0.07062 -0.07079 3.05461 D27 0.94107 -0.00030 0.00000 -0.08019 -0.08000 0.86108 D28 -1.05250 -0.00019 0.00000 -0.07828 -0.07842 -1.13091 D29 1.24264 0.00083 0.00000 -0.01025 -0.01046 1.23219 D30 -1.63145 0.00035 0.00000 -0.02930 -0.02960 -1.66105 D31 3.00672 0.00008 0.00000 -0.01285 -0.01262 2.99410 D32 0.13263 -0.00041 0.00000 -0.03190 -0.03176 0.10087 D33 -0.63937 -0.00005 0.00000 -0.01143 -0.01104 -0.65041 D34 2.76972 -0.00054 0.00000 -0.03047 -0.03018 2.73954 D35 -1.07471 -0.00096 0.00000 0.00948 0.00894 -1.06577 D36 1.18147 -0.00030 0.00000 0.00820 0.00812 1.18959 D37 -3.02502 -0.00006 0.00000 0.02216 0.02221 -3.00281 D38 3.08367 -0.00031 0.00000 0.01699 0.01648 3.10015 D39 -0.94333 0.00034 0.00000 0.01572 0.01566 -0.92767 D40 1.13336 0.00059 0.00000 0.02967 0.02975 1.16311 D41 1.00549 -0.00081 0.00000 0.02335 0.02238 1.02786 D42 -3.02151 -0.00015 0.00000 0.02207 0.02156 -2.99996 D43 -0.94482 0.00009 0.00000 0.03602 0.03565 -0.90917 D44 3.00257 -0.00037 0.00000 -0.07859 -0.07864 2.92394 D45 -1.28167 -0.00047 0.00000 -0.08296 -0.08271 -1.36438 D46 0.77944 -0.00004 0.00000 -0.07101 -0.07075 0.70869 D47 1.20229 0.00013 0.00000 -0.07812 -0.07823 1.12406 D48 -3.08196 0.00003 0.00000 -0.08249 -0.08231 3.11892 D49 -1.02085 0.00046 0.00000 -0.07054 -0.07035 -1.09120 D50 -0.62151 -0.00067 0.00000 -0.07762 -0.07770 -0.69921 D51 1.37743 -0.00077 0.00000 -0.08199 -0.08178 1.29565 D52 -2.84464 -0.00033 0.00000 -0.07005 -0.06982 -2.91447 D53 0.06043 -0.00045 0.00000 -0.01766 -0.01764 0.04279 D54 -1.82780 -0.00041 0.00000 -0.00375 -0.00384 -1.83164 D55 1.88961 -0.00038 0.00000 -0.01827 -0.01819 1.87142 D56 1.82319 -0.00027 0.00000 -0.00153 -0.00141 1.82179 D57 -0.06503 -0.00022 0.00000 0.01237 0.01239 -0.05264 D58 -2.63081 -0.00019 0.00000 -0.00215 -0.00196 -2.63277 D59 -1.82932 -0.00021 0.00000 0.00716 0.00715 -1.82217 D60 2.56564 -0.00017 0.00000 0.02107 0.02095 2.58659 D61 -0.00014 -0.00013 0.00000 0.00654 0.00660 0.00645 D62 -1.82248 -0.00101 0.00000 -0.02176 -0.02118 -1.84366 D63 1.32532 -0.00151 0.00000 -0.05282 -0.05230 1.27302 D64 2.73106 0.00104 0.00000 0.02558 0.02556 2.75662 D65 -0.40432 0.00054 0.00000 -0.00548 -0.00556 -0.40988 D66 0.06322 0.00019 0.00000 0.00934 0.00929 0.07251 D67 -3.07216 -0.00031 0.00000 -0.02172 -0.02183 -3.09400 D68 1.93418 -0.00074 0.00000 -0.05562 -0.05589 1.87829 D69 -1.15852 -0.00126 0.00000 -0.09209 -0.09234 -1.25086 D70 -0.06354 0.00002 0.00000 -0.02037 -0.02034 -0.08387 D71 3.12695 -0.00050 0.00000 -0.05683 -0.05678 3.07016 D72 -2.67619 -0.00022 0.00000 -0.03238 -0.03242 -2.70861 D73 0.51429 -0.00074 0.00000 -0.06885 -0.06887 0.44543 D74 -0.26863 0.00038 0.00000 0.11766 0.11785 -0.15078 D75 1.89628 0.00098 0.00000 0.13611 0.13584 2.03213 D76 -2.36612 0.00060 0.00000 0.13559 0.13577 -2.23035 D77 -2.49234 0.00062 0.00000 0.13105 0.13144 -2.36090 D78 -0.32742 0.00122 0.00000 0.14950 0.14944 -0.17799 D79 1.69336 0.00083 0.00000 0.14898 0.14936 1.84272 D80 1.75939 0.00043 0.00000 0.12862 0.12866 1.88805 D81 -2.35888 0.00103 0.00000 0.14707 0.14666 -2.21223 D82 -0.33810 0.00065 0.00000 0.14655 0.14658 -0.19152 D83 0.10365 0.00016 0.00000 0.02667 0.02676 0.13041 D84 -3.08234 0.00068 0.00000 0.06020 0.05996 -3.02238 D85 -0.10503 -0.00010 0.00000 -0.02173 -0.02145 -0.12648 D86 3.03108 0.00034 0.00000 0.00571 0.00607 3.03715 Item Value Threshold Converged? Maximum Force 0.008224 0.000450 NO RMS Force 0.001203 0.000300 NO Maximum Displacement 0.267274 0.001800 NO RMS Displacement 0.048306 0.001200 NO Predicted change in Energy=-2.591343D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629840 -1.153941 0.678301 2 6 0 0.713204 -1.441191 0.894963 3 6 0 0.010494 1.104317 0.175436 4 6 0 -0.998118 0.150695 0.302056 5 1 0 -1.347432 -1.964692 0.573321 6 1 0 -1.990746 0.339358 -0.100636 7 6 0 1.320642 -1.072124 -1.366668 8 1 0 0.838329 -1.995614 -1.650806 9 6 0 0.883547 0.227302 -1.654498 10 1 0 0.016972 0.486248 -2.246436 11 1 0 -0.210976 2.082779 -0.243795 12 1 0 1.020934 -2.478906 0.999751 13 6 0 1.158323 1.051265 1.168705 14 1 0 1.987356 1.689557 0.850399 15 1 0 0.767610 1.503191 2.089725 16 6 0 1.632496 -0.397206 1.484187 17 1 0 2.663590 -0.565547 1.163408 18 1 0 1.645759 -0.545294 2.572122 19 6 0 2.089770 1.081195 -1.733312 20 6 0 2.785844 -1.030397 -1.257386 21 8 0 3.195033 0.305977 -1.385837 22 8 0 3.584594 -1.909425 -1.066665 23 8 0 2.197860 2.243747 -2.021053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390404 0.000000 3 C 2.400547 2.736993 0.000000 4 C 1.406863 2.411278 1.393817 0.000000 5 H 1.087786 2.150286 3.379511 2.161126 0.000000 6 H 2.165352 3.387170 2.160171 1.087688 2.485301 7 C 2.827184 2.370688 2.971779 3.107503 3.417434 8 H 2.879006 2.608444 3.691889 3.434072 3.118533 9 C 3.104855 3.051661 2.209080 2.715628 3.839959 10 H 3.415066 3.750753 2.499503 2.763660 3.977403 11 H 3.391469 3.816968 1.087286 2.156501 4.282667 12 H 2.141009 1.087442 3.813131 3.387942 2.460776 13 C 2.881137 2.546646 1.518851 2.492457 3.966017 14 H 3.868437 3.380389 2.169346 3.403209 4.954908 15 H 3.317429 3.178019 2.096862 2.853560 4.335793 16 C 2.517988 1.510691 2.568714 2.935602 3.488074 17 H 3.380565 2.154721 3.286861 3.829234 4.288836 18 H 3.022475 2.117818 3.337576 3.553545 3.868990 19 C 4.267082 3.894251 2.822630 3.813608 5.139294 20 C 3.927982 3.016155 3.783193 4.259719 4.616099 21 O 4.584941 3.796593 3.635410 4.522788 5.443182 22 O 4.623540 3.508861 4.837318 5.207566 5.197836 23 O 5.179448 4.928095 3.302640 4.471239 6.083653 6 7 8 9 10 6 H 0.000000 7 C 3.815810 0.000000 8 H 3.982310 1.079904 0.000000 9 C 3.269343 1.400859 2.223379 0.000000 10 H 2.942272 2.214062 2.681239 1.080923 0.000000 11 H 2.495514 3.682406 4.440047 2.575046 2.571273 12 H 4.268921 2.769259 2.700438 3.793082 4.509746 13 C 3.469103 3.311080 4.163594 2.953794 3.644875 14 H 4.307296 3.603717 4.599649 3.103401 3.862739 15 H 3.709545 4.345659 5.122325 3.957341 4.516628 16 C 4.022695 2.946208 3.607463 3.286682 4.160283 17 H 4.907088 2.908852 3.646433 3.426042 4.442736 18 H 4.598958 3.987144 4.537454 4.363736 5.189945 19 C 4.457193 2.315766 3.322599 1.479973 2.216698 20 C 5.101972 1.469865 2.208900 2.314787 3.308336 21 O 5.342767 2.326559 3.304782 2.328377 3.297454 22 O 6.088896 2.432397 2.809025 3.493824 4.456348 23 O 4.985892 3.491809 4.467392 2.434714 2.809959 11 12 13 14 15 11 H 0.000000 12 H 4.885998 0.000000 13 C 2.221296 3.536881 0.000000 14 H 2.486875 4.281630 1.093632 0.000000 15 H 2.595933 4.136341 1.097803 1.748840 0.000000 16 C 3.540428 2.223097 1.556418 2.209568 2.173986 17 H 4.154152 2.527062 2.209058 2.375029 2.955077 18 H 4.275935 2.569360 2.180865 2.841756 2.280383 19 C 2.918093 4.613714 3.047982 2.656343 4.067161 20 C 4.438487 3.210568 3.587208 3.532491 4.657842 21 O 4.007766 4.263016 3.351019 2.893705 4.405138 22 O 5.569665 3.341667 4.432760 4.379381 5.435453 23 O 2.997841 5.728338 3.560507 2.932009 4.415035 16 17 18 19 20 16 C 0.000000 17 H 1.092883 0.000000 18 H 1.098048 1.738064 0.000000 19 C 3.570303 3.381126 4.623783 0.000000 20 C 3.040947 2.468051 4.024953 2.273729 0.000000 21 O 3.342607 2.746022 4.334784 1.394026 1.403507 22 O 3.550259 2.761790 4.342892 3.409211 1.202941 23 O 4.425039 4.271982 5.401928 1.202500 3.413053 21 22 23 21 O 0.000000 22 O 2.271923 0.000000 23 O 2.269979 4.481375 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.363964 -0.643043 -0.713828 2 6 0 -1.492145 -1.372147 0.087148 3 6 0 -1.324703 1.359657 0.105782 4 6 0 -2.279730 0.761296 -0.714349 5 1 0 -2.934492 -1.145991 -1.491529 6 1 0 -2.774308 1.334139 -1.495572 7 6 0 0.433201 -0.698584 -1.120958 8 1 0 0.145271 -1.336935 -1.943026 9 6 0 0.408306 0.701830 -1.095876 10 1 0 0.136916 1.344207 -1.921765 11 1 0 -1.133288 2.427541 0.033846 12 1 0 -1.425709 -2.448997 -0.048903 13 6 0 -1.067032 0.728296 1.462947 14 1 0 -0.162427 1.135054 1.923674 15 1 0 -1.900599 1.054076 2.098718 16 6 0 -1.045997 -0.827486 1.423742 17 1 0 -0.065775 -1.227025 1.695634 18 1 0 -1.733335 -1.218505 2.185569 19 6 0 1.475780 1.136207 -0.167362 20 6 0 1.500119 -1.136994 -0.209922 21 8 0 2.032379 -0.000083 0.417745 22 8 0 1.907866 -2.238538 0.049709 23 8 0 1.857846 2.242152 0.109974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961220 0.8560241 0.6602856 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1118495617 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= 215 RedAO= T EigKep= 7.84D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.007582 0.002833 0.021479 Ang= -2.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678497172 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001319767 0.002007062 -0.000745295 2 6 -0.001335642 0.000029351 -0.001048434 3 6 0.000017142 -0.000268135 0.000528190 4 6 0.000649522 -0.002855377 0.001811107 5 1 0.000085741 0.000040339 -0.000329800 6 1 0.000083900 -0.000372259 -0.000133699 7 6 -0.002403236 0.000063174 -0.001373600 8 1 -0.000756211 0.000280804 0.000255864 9 6 -0.001003634 -0.002542901 0.001975608 10 1 0.000543250 0.000344206 -0.000078782 11 1 -0.001006537 0.000038897 0.000681115 12 1 0.000934628 0.000223256 -0.000039033 13 6 -0.000406476 0.000745143 -0.000334062 14 1 0.000256081 -0.000679051 -0.000842231 15 1 0.000668989 0.000843955 -0.000186713 16 6 0.000724879 0.000594204 -0.000649768 17 1 0.000446159 -0.000415246 0.000318439 18 1 -0.000854163 -0.000060801 0.000049968 19 6 0.002554375 0.002176139 -0.002217317 20 6 0.001827938 -0.001186341 0.001829289 21 8 0.000667924 0.000764139 0.000111712 22 8 -0.000171355 0.000085195 -0.000202465 23 8 -0.000203506 0.000144246 0.000619907 ------------------------------------------------------------------- Cartesian Forces: Max 0.002855377 RMS 0.001048742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207430 RMS 0.000526281 Search for a saddle point. Step number 23 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 13 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05719 0.00026 0.00177 0.00406 0.00769 Eigenvalues --- 0.01106 0.01129 0.01497 0.01781 0.02115 Eigenvalues --- 0.02452 0.02649 0.02928 0.03104 0.03288 Eigenvalues --- 0.03542 0.03689 0.03785 0.03870 0.03961 Eigenvalues --- 0.04152 0.04427 0.04540 0.04831 0.05853 Eigenvalues --- 0.06029 0.06300 0.06626 0.07608 0.07940 Eigenvalues --- 0.08460 0.09172 0.09545 0.10374 0.10658 Eigenvalues --- 0.11064 0.13860 0.16325 0.18133 0.18489 Eigenvalues --- 0.20179 0.20625 0.22414 0.23434 0.24325 Eigenvalues --- 0.26460 0.31467 0.32255 0.38442 0.38941 Eigenvalues --- 0.39073 0.39090 0.39118 0.39247 0.39318 Eigenvalues --- 0.39469 0.39604 0.39824 0.40975 0.44368 Eigenvalues --- 0.60122 0.63102 0.69034 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60736 0.57394 0.18707 0.14022 0.13207 D6 D72 D33 D20 D3 1 -0.12568 -0.12219 0.11090 0.10411 -0.09622 RFO step: Lambda0=6.232925944D-07 Lambda=-1.64832807D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04764687 RMS(Int)= 0.00152572 Iteration 2 RMS(Cart)= 0.00186034 RMS(Int)= 0.00043724 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00043723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62748 0.00022 0.00000 -0.00058 -0.00051 2.62697 R2 2.65858 -0.00264 0.00000 0.00056 0.00037 2.65896 R3 2.05562 -0.00005 0.00000 -0.00023 -0.00023 2.05538 R4 4.47995 -0.00102 0.00000 -0.11850 -0.11810 4.36185 R5 2.05497 0.00005 0.00000 0.00021 0.00021 2.05517 R6 2.85479 0.00027 0.00000 0.01115 0.01111 2.86591 R7 2.63393 0.00089 0.00000 0.00324 0.00299 2.63692 R8 4.17456 0.00037 0.00000 0.08642 0.08617 4.26073 R9 2.05467 -0.00002 0.00000 0.00080 0.00080 2.05547 R10 2.87021 -0.00072 0.00000 -0.00881 -0.00883 2.86139 R11 2.05543 -0.00009 0.00000 -0.00003 -0.00003 2.05541 R12 2.04072 0.00003 0.00000 0.00074 0.00074 2.04146 R13 2.64724 -0.00130 0.00000 -0.00833 -0.00813 2.63911 R14 2.77764 0.00214 0.00000 0.02080 0.02077 2.79841 R15 2.04265 -0.00031 0.00000 -0.00151 -0.00151 2.04114 R16 2.79674 0.00321 0.00000 0.01100 0.01100 2.80775 R17 2.06666 0.00004 0.00000 -0.00011 -0.00011 2.06655 R18 2.07455 -0.00005 0.00000 0.00001 0.00001 2.07456 R19 2.94120 -0.00013 0.00000 0.01086 0.01080 2.95201 R20 2.06525 0.00039 0.00000 0.00140 0.00140 2.06665 R21 2.07501 0.00005 0.00000 -0.00010 -0.00010 2.07491 R22 2.63433 0.00069 0.00000 0.00605 0.00610 2.64042 R23 2.27239 -0.00003 0.00000 -0.00021 -0.00021 2.27218 R24 2.65224 0.00142 0.00000 0.00485 0.00488 2.65712 R25 2.27323 -0.00021 0.00000 -0.00370 -0.00370 2.26953 A1 2.07843 -0.00009 0.00000 -0.01210 -0.01224 2.06619 A2 2.09240 0.00005 0.00000 0.00580 0.00585 2.09825 A3 2.08595 0.00003 0.00000 0.00426 0.00438 2.09033 A4 1.63753 0.00073 0.00000 0.02242 0.02308 1.66060 A5 2.07774 0.00015 0.00000 0.01819 0.01789 2.09563 A6 2.10111 0.00024 0.00000 -0.01383 -0.01474 2.08637 A7 1.73958 -0.00015 0.00000 -0.01532 -0.01502 1.72455 A8 1.67960 -0.00075 0.00000 0.02715 0.02653 1.70613 A9 2.03720 -0.00032 0.00000 -0.01783 -0.01735 2.01985 A10 1.66053 0.00046 0.00000 0.00943 0.00979 1.67033 A11 2.09825 -0.00013 0.00000 -0.02150 -0.02196 2.07628 A12 2.05280 0.00038 0.00000 0.02265 0.02224 2.07504 A13 1.68945 0.00034 0.00000 0.03209 0.03285 1.72230 A14 1.80204 -0.00091 0.00000 -0.06499 -0.06533 1.73670 A15 2.02363 -0.00020 0.00000 0.00903 0.00977 2.03341 A16 2.05933 0.00029 0.00000 0.01286 0.01237 2.07171 A17 2.09296 -0.00049 0.00000 -0.00961 -0.00936 2.08360 A18 2.10375 0.00014 0.00000 -0.00738 -0.00723 2.09652 A19 1.57424 -0.00005 0.00000 0.01119 0.01134 1.58557 A20 1.83431 -0.00001 0.00000 0.01865 0.01817 1.85248 A21 1.76084 -0.00038 0.00000 -0.02288 -0.02258 1.73826 A22 2.21408 -0.00025 0.00000 -0.00396 -0.00392 2.21016 A23 2.08179 0.00033 0.00000 0.00075 0.00075 2.08255 A24 1.87546 0.00014 0.00000 -0.00175 -0.00182 1.87364 A25 1.89797 -0.00001 0.00000 -0.01106 -0.01204 1.88593 A26 1.61250 0.00008 0.00000 -0.02203 -0.02163 1.59087 A27 1.70839 0.00009 0.00000 0.02724 0.02764 1.73603 A28 2.19553 -0.00033 0.00000 0.00640 0.00636 2.20189 A29 1.86693 0.00041 0.00000 0.00714 0.00716 1.87409 A30 2.07834 -0.00018 0.00000 -0.00837 -0.00832 2.07001 A31 1.94137 0.00014 0.00000 -0.00471 -0.00410 1.93728 A32 1.83932 0.00011 0.00000 0.01647 0.01700 1.85632 A33 1.97719 -0.00043 0.00000 -0.01062 -0.01281 1.96438 A34 1.84805 -0.00008 0.00000 -0.00479 -0.00504 1.84301 A35 1.95111 0.00015 0.00000 -0.00908 -0.00905 1.94206 A36 1.89809 0.00013 0.00000 0.01550 0.01660 1.91470 A37 1.95917 -0.00006 0.00000 0.01666 0.01467 1.97385 A38 1.93178 -0.00026 0.00000 -0.00500 -0.00445 1.92732 A39 1.87611 -0.00005 0.00000 -0.01905 -0.01840 1.85772 A40 1.95119 0.00044 0.00000 -0.00004 0.00020 1.95140 A41 1.90712 -0.00017 0.00000 -0.00110 -0.00007 1.90705 A42 1.83241 0.00009 0.00000 0.00697 0.00659 1.83901 A43 1.88818 -0.00053 0.00000 -0.00506 -0.00514 1.88303 A44 2.27025 0.00011 0.00000 0.00573 0.00564 2.27589 A45 2.12469 0.00041 0.00000 -0.00093 -0.00103 2.12366 A46 1.88688 -0.00005 0.00000 -0.00308 -0.00316 1.88373 A47 2.28225 -0.00004 0.00000 -0.00205 -0.00204 2.28021 A48 2.11379 0.00010 0.00000 0.00540 0.00540 2.11919 A49 1.89775 0.00002 0.00000 0.00439 0.00448 1.90223 D1 -1.13909 0.00006 0.00000 -0.03085 -0.03055 -1.16964 D2 -2.94165 -0.00022 0.00000 -0.02984 -0.03069 -2.97234 D3 0.59781 -0.00034 0.00000 0.01223 0.01158 0.60939 D4 1.75654 0.00004 0.00000 -0.03961 -0.03899 1.71755 D5 -0.04601 -0.00024 0.00000 -0.03860 -0.03913 -0.08514 D6 -2.78974 -0.00036 0.00000 0.00347 0.00314 -2.78660 D7 -0.01009 0.00013 0.00000 0.01999 0.02009 0.01000 D8 2.88473 -0.00010 0.00000 0.00059 0.00090 2.88563 D9 -2.90665 0.00015 0.00000 0.02848 0.02827 -2.87838 D10 -0.01183 -0.00009 0.00000 0.00909 0.00908 -0.00275 D11 -1.26963 0.00024 0.00000 0.03030 0.03041 -1.23922 D12 0.97271 -0.00004 0.00000 0.03408 0.03464 1.00735 D13 2.92068 -0.00004 0.00000 0.02966 0.02980 2.95048 D14 0.83054 0.00054 0.00000 0.05162 0.05147 0.88201 D15 3.07289 0.00026 0.00000 0.05540 0.05570 3.12858 D16 -1.26233 0.00026 0.00000 0.05097 0.05086 -1.21147 D17 2.89913 -0.00001 0.00000 0.03667 0.03670 2.93582 D18 -1.14171 -0.00030 0.00000 0.04045 0.04093 -1.10079 D19 0.80625 -0.00029 0.00000 0.03603 0.03609 0.84235 D20 -0.47594 0.00010 0.00000 -0.08963 -0.09006 -0.56599 D21 -2.66948 -0.00024 0.00000 -0.09833 -0.09805 -2.76753 D22 1.62172 -0.00018 0.00000 -0.09346 -0.09355 1.52817 D23 1.23714 0.00054 0.00000 -0.04946 -0.05013 1.18701 D24 -0.95640 0.00021 0.00000 -0.05816 -0.05813 -1.01452 D25 -2.94838 0.00027 0.00000 -0.05329 -0.05363 -3.00201 D26 3.05461 -0.00012 0.00000 -0.05643 -0.05733 2.99728 D27 0.86108 -0.00046 0.00000 -0.06513 -0.06533 0.79575 D28 -1.13091 -0.00040 0.00000 -0.06026 -0.06082 -1.19174 D29 1.23219 -0.00070 0.00000 -0.05676 -0.05684 1.17535 D30 -1.66105 -0.00037 0.00000 -0.03693 -0.03722 -1.69826 D31 2.99410 -0.00005 0.00000 -0.01768 -0.01730 2.97680 D32 0.10087 0.00028 0.00000 0.00215 0.00233 0.10319 D33 -0.65041 -0.00001 0.00000 0.00714 0.00779 -0.64262 D34 2.73954 0.00032 0.00000 0.02696 0.02741 2.76695 D35 -1.06577 0.00066 0.00000 0.05193 0.05176 -1.01401 D36 1.18959 0.00033 0.00000 0.04495 0.04522 1.23481 D37 -3.00281 0.00017 0.00000 0.03586 0.03594 -2.96687 D38 3.10015 0.00065 0.00000 0.06637 0.06591 -3.11712 D39 -0.92767 0.00032 0.00000 0.05940 0.05938 -0.86829 D40 1.16311 0.00016 0.00000 0.05031 0.05010 1.21321 D41 1.02786 0.00099 0.00000 0.06331 0.06298 1.09084 D42 -2.99996 0.00066 0.00000 0.05633 0.05644 -2.94352 D43 -0.90917 0.00051 0.00000 0.04724 0.04716 -0.86201 D44 2.92394 -0.00049 0.00000 -0.11492 -0.11535 2.80859 D45 -1.36438 -0.00045 0.00000 -0.11373 -0.11388 -1.47827 D46 0.70869 -0.00046 0.00000 -0.09009 -0.08982 0.61887 D47 1.12406 -0.00064 0.00000 -0.09587 -0.09526 1.02880 D48 3.11892 -0.00060 0.00000 -0.09467 -0.09379 3.02513 D49 -1.09120 -0.00061 0.00000 -0.07104 -0.06972 -1.16092 D50 -0.69921 -0.00044 0.00000 -0.10018 -0.10012 -0.79933 D51 1.29565 -0.00041 0.00000 -0.09899 -0.09865 1.19700 D52 -2.91447 -0.00041 0.00000 -0.07536 -0.07458 -2.98905 D53 0.04279 -0.00012 0.00000 -0.03598 -0.03598 0.00681 D54 -1.83164 -0.00003 0.00000 -0.00013 0.00008 -1.83155 D55 1.87142 0.00016 0.00000 -0.00657 -0.00658 1.86484 D56 1.82179 -0.00031 0.00000 -0.00753 -0.00764 1.81414 D57 -0.05264 -0.00022 0.00000 0.02831 0.02842 -0.02422 D58 -2.63277 -0.00002 0.00000 0.02187 0.02175 -2.61102 D59 -1.82217 0.00026 0.00000 -0.01747 -0.01750 -1.83968 D60 2.58659 0.00035 0.00000 0.01837 0.01856 2.60515 D61 0.00645 0.00054 0.00000 0.01193 0.01190 0.01835 D62 -1.84366 -0.00031 0.00000 -0.02776 -0.02740 -1.87105 D63 1.27302 0.00002 0.00000 -0.01483 -0.01455 1.25847 D64 2.75662 -0.00011 0.00000 -0.02769 -0.02766 2.72896 D65 -0.40988 0.00022 0.00000 -0.01477 -0.01482 -0.42470 D66 0.07251 -0.00044 0.00000 -0.01712 -0.01714 0.05537 D67 -3.09400 -0.00010 0.00000 -0.00419 -0.00430 -3.09830 D68 1.87829 -0.00034 0.00000 -0.00214 -0.00262 1.87567 D69 -1.25086 0.00028 0.00000 0.02292 0.02252 -1.22834 D70 -0.08387 -0.00048 0.00000 -0.00270 -0.00261 -0.08648 D71 3.07016 0.00014 0.00000 0.02237 0.02254 3.09270 D72 -2.70861 -0.00023 0.00000 -0.01379 -0.01376 -2.72236 D73 0.44543 0.00039 0.00000 0.01128 0.01139 0.45681 D74 -0.15078 0.00024 0.00000 0.11838 0.11856 -0.03222 D75 2.03213 0.00019 0.00000 0.12462 0.12428 2.15641 D76 -2.23035 0.00045 0.00000 0.13245 0.13243 -2.09792 D77 -2.36090 0.00028 0.00000 0.14106 0.14156 -2.21933 D78 -0.17799 0.00023 0.00000 0.14729 0.14728 -0.03070 D79 1.84272 0.00049 0.00000 0.15513 0.15544 1.99816 D80 1.88805 0.00021 0.00000 0.14262 0.14284 2.03088 D81 -2.21223 0.00016 0.00000 0.14886 0.14855 -2.06367 D82 -0.19152 0.00041 0.00000 0.15669 0.15671 -0.03481 D83 0.13041 0.00017 0.00000 -0.00796 -0.00816 0.12225 D84 -3.02238 -0.00039 0.00000 -0.03045 -0.03059 -3.05297 D85 -0.12648 0.00012 0.00000 0.01519 0.01531 -0.11117 D86 3.03715 -0.00018 0.00000 0.00387 0.00400 3.04115 Item Value Threshold Converged? Maximum Force 0.003207 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.241766 0.001800 NO RMS Displacement 0.047851 0.001200 NO Predicted change in Energy=-1.161255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624664 -1.182543 0.664785 2 6 0 0.729020 -1.442409 0.845002 3 6 0 -0.032371 1.109966 0.210593 4 6 0 -1.016943 0.130313 0.344873 5 1 0 -1.327034 -2.002798 0.534908 6 1 0 -2.021053 0.310251 -0.032516 7 6 0 1.307212 -1.065411 -1.357567 8 1 0 0.814133 -1.977827 -1.659905 9 6 0 0.899096 0.238134 -1.648403 10 1 0 0.039057 0.520132 -2.237878 11 1 0 -0.309342 2.084197 -0.185982 12 1 0 1.079651 -2.467850 0.936075 13 6 0 1.167846 1.072186 1.132977 14 1 0 1.996093 1.656470 0.722462 15 1 0 0.867629 1.591365 2.052490 16 6 0 1.616211 -0.385004 1.473316 17 1 0 2.663256 -0.559778 1.210316 18 1 0 1.559660 -0.537157 2.559248 19 6 0 2.121650 1.078877 -1.726529 20 6 0 2.782099 -1.047444 -1.225991 21 8 0 3.213303 0.283175 -1.369505 22 8 0 3.560206 -1.939168 -1.021687 23 8 0 2.250526 2.243618 -1.995799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390133 0.000000 3 C 2.410954 2.738030 0.000000 4 C 1.407059 2.402493 1.395397 0.000000 5 H 1.087663 2.153497 3.386832 2.163893 0.000000 6 H 2.159760 3.377093 2.157198 1.087675 2.480692 7 C 2.799245 2.308190 2.997644 3.119256 3.376300 8 H 2.847244 2.562904 3.708072 3.437475 3.066337 9 C 3.113038 3.011680 2.254681 2.766944 3.839827 10 H 3.430026 3.719108 2.519528 2.817393 3.989953 11 H 3.390401 3.818124 1.087709 2.144801 4.273044 12 H 2.151814 1.087550 3.816239 3.390528 2.483816 13 C 2.918236 2.568791 1.514180 2.506300 4.004702 14 H 3.864155 3.350156 2.162254 3.398547 4.946574 15 H 3.441981 3.268184 2.105785 2.932958 4.476339 16 C 2.512233 1.516573 2.558755 2.910745 3.487199 17 H 3.390555 2.157258 3.324739 3.843056 4.296614 18 H 2.962564 2.109048 3.280816 3.462348 3.818253 19 C 4.286566 3.861227 2.897105 3.878305 5.148227 20 C 3.898631 2.942812 3.826151 4.276383 4.571481 21 O 4.584393 3.748779 3.703335 4.566995 5.428363 22 O 4.574911 3.427377 4.870559 5.205818 5.129537 23 O 5.204229 4.896113 3.371194 4.541053 6.102086 6 7 8 9 10 6 H 0.000000 7 C 3.837389 0.000000 8 H 3.990236 1.080296 0.000000 9 C 3.338197 1.396558 2.217619 0.000000 10 H 3.025182 2.212942 2.678543 1.080125 0.000000 11 H 2.469897 3.729059 4.464827 2.647063 2.603451 12 H 4.274387 2.698038 2.655134 3.746262 4.481613 13 C 3.479655 3.285050 4.150649 2.916152 3.597443 14 H 4.303459 3.494240 4.503423 2.972555 3.726241 15 H 3.785893 4.345133 5.150134 3.940664 4.499037 16 C 3.997574 2.927854 3.605203 3.263079 4.132753 17 H 4.923853 2.947633 3.697065 3.452709 4.465722 18 H 4.500761 3.960331 4.520243 4.329174 5.142229 19 C 4.541195 2.323233 3.325279 1.485797 2.216048 20 C 5.132055 1.480853 2.219636 2.318803 3.317453 21 O 5.402477 2.334954 3.309453 2.331388 3.299403 22 O 6.098262 2.439723 2.819527 3.494986 4.463829 23 O 5.083185 3.499550 4.471761 2.443156 2.814179 11 12 13 14 15 11 H 0.000000 12 H 4.889728 0.000000 13 C 2.223939 3.546604 0.000000 14 H 2.514608 4.230309 1.093574 0.000000 15 H 2.576607 4.215278 1.097808 1.745464 0.000000 16 C 3.543723 2.216929 1.562134 2.208100 2.191313 17 H 4.216229 2.494745 2.214844 2.365346 2.925910 18 H 4.230952 2.567620 2.185807 2.894176 2.294846 19 C 3.048553 4.555710 3.014392 2.519313 4.014498 20 C 4.521703 3.096839 3.558564 3.424241 4.623521 21 O 4.129580 4.175681 3.326988 2.782780 4.350126 22 O 5.644402 3.203980 4.408426 4.291517 5.400482 23 O 3.139072 5.671398 3.511935 2.792565 4.327410 16 17 18 19 20 16 C 0.000000 17 H 1.093626 0.000000 18 H 1.097997 1.743001 0.000000 19 C 3.554916 3.406403 4.614681 0.000000 20 C 3.014031 2.487476 4.010335 2.282099 0.000000 21 O 3.328483 2.769223 4.340804 1.397252 1.406087 22 O 3.524144 2.772919 4.334849 3.416847 1.200984 23 O 4.398496 4.278848 5.381306 1.202387 3.421441 21 22 23 21 O 0.000000 22 O 2.275990 0.000000 23 O 2.272117 4.489972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.356762 -0.695124 -0.685954 2 6 0 -1.433673 -1.369263 0.105193 3 6 0 -1.385132 1.368320 0.095605 4 6 0 -2.336234 0.711786 -0.686381 5 1 0 -2.908788 -1.227355 -1.457321 6 1 0 -2.872552 1.253067 -1.462535 7 6 0 0.409315 -0.705110 -1.115478 8 1 0 0.117840 -1.346296 -1.934600 9 6 0 0.398658 0.691374 -1.105821 10 1 0 0.115572 1.332238 -1.927908 11 1 0 -1.261081 2.442979 -0.017662 12 1 0 -1.317553 -2.446348 0.009433 13 6 0 -1.015795 0.783700 1.442658 14 1 0 -0.056921 1.177450 1.791119 15 1 0 -1.763666 1.153924 2.155964 16 6 0 -1.019380 -0.778426 1.439084 17 1 0 -0.055644 -1.187619 1.754982 18 1 0 -1.745768 -1.140743 2.178465 19 6 0 1.487700 1.137186 -0.198720 20 6 0 1.484915 -1.144910 -0.197552 21 8 0 2.043545 0.001188 0.395298 22 8 0 1.879501 -2.246106 0.074536 23 8 0 1.870315 2.243857 0.074449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1972866 0.8583835 0.6593780 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1231305713 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= 215 RedAO= T EigKep= 7.85D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.009594 -0.005646 -0.001522 Ang= 1.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679110298 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000464809 0.003348055 -0.001168339 2 6 0.002220731 0.001791110 0.000177990 3 6 -0.002034315 -0.001919805 0.000124833 4 6 0.001659960 -0.002913982 -0.000728495 5 1 -0.000238649 0.000227539 0.000305419 6 1 -0.000118656 0.000265187 0.000279315 7 6 0.001926266 -0.001345123 0.001707467 8 1 -0.000026148 0.000210836 0.000089902 9 6 -0.000310598 0.003768237 -0.001971861 10 1 -0.000202251 -0.000369033 -0.000386066 11 1 0.000980184 0.000172336 0.000051789 12 1 -0.000518928 -0.000148055 -0.000430344 13 6 0.001026804 -0.001740281 -0.000135006 14 1 -0.000371336 0.000356023 0.000187507 15 1 0.000451211 -0.000703283 0.000427900 16 6 -0.001046192 0.000430481 0.000834222 17 1 -0.000150467 0.000528481 0.000541180 18 1 -0.000050264 0.000304349 0.000107582 19 6 -0.001297792 -0.001377491 0.002100124 20 6 -0.002208189 0.002231094 -0.002294371 21 8 0.000263695 -0.001530177 0.000309186 22 8 0.000690944 -0.000462524 0.000485238 23 8 -0.000181203 -0.001123974 -0.000615172 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768237 RMS 0.001237047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503575 RMS 0.000602771 Search for a saddle point. Step number 24 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 13 14 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05776 0.00119 0.00202 0.00467 0.00762 Eigenvalues --- 0.01112 0.01152 0.01496 0.01833 0.02116 Eigenvalues --- 0.02471 0.02661 0.02927 0.03114 0.03342 Eigenvalues --- 0.03547 0.03701 0.03751 0.03879 0.03967 Eigenvalues --- 0.04166 0.04422 0.04541 0.04836 0.05855 Eigenvalues --- 0.06069 0.06310 0.06630 0.07630 0.07995 Eigenvalues --- 0.08466 0.09162 0.09526 0.10373 0.10605 Eigenvalues --- 0.11115 0.13826 0.16330 0.17911 0.18556 Eigenvalues --- 0.20208 0.20622 0.22461 0.23458 0.24339 Eigenvalues --- 0.26476 0.31292 0.32256 0.38443 0.38935 Eigenvalues --- 0.39072 0.39089 0.39117 0.39241 0.39320 Eigenvalues --- 0.39459 0.39607 0.39826 0.40923 0.44358 Eigenvalues --- 0.60134 0.63085 0.69069 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60771 0.57131 0.18389 0.14174 0.13424 D6 D72 D33 D20 D73 1 -0.12478 -0.12124 0.11228 0.10957 -0.09551 RFO step: Lambda0=1.997096539D-05 Lambda=-5.56362495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02155476 RMS(Int)= 0.00023167 Iteration 2 RMS(Cart)= 0.00028407 RMS(Int)= 0.00009610 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62697 0.00030 0.00000 0.00640 0.00640 2.63337 R2 2.65896 -0.00350 0.00000 -0.00546 -0.00547 2.65348 R3 2.05538 -0.00005 0.00000 0.00001 0.00001 2.05539 R4 4.36185 -0.00019 0.00000 -0.04787 -0.04784 4.31401 R5 2.05517 -0.00006 0.00000 0.00001 0.00001 2.05518 R6 2.86591 -0.00050 0.00000 -0.00487 -0.00485 2.86105 R7 2.63692 -0.00145 0.00000 -0.00937 -0.00938 2.62754 R8 4.26073 -0.00013 0.00000 0.06190 0.06183 4.32256 R9 2.05547 -0.00011 0.00000 -0.00049 -0.00049 2.05498 R10 2.86139 0.00086 0.00000 0.00097 0.00102 2.86240 R11 2.05541 0.00006 0.00000 0.00007 0.00007 2.05548 R12 2.04146 -0.00019 0.00000 -0.00054 -0.00054 2.04092 R13 2.63911 0.00096 0.00000 0.00754 0.00748 2.64659 R14 2.79841 -0.00172 0.00000 -0.00537 -0.00539 2.79302 R15 2.04114 0.00028 0.00000 -0.00004 -0.00004 2.04110 R16 2.80775 -0.00221 0.00000 -0.01471 -0.01469 2.79306 R17 2.06655 -0.00016 0.00000 -0.00029 -0.00029 2.06626 R18 2.07456 -0.00010 0.00000 0.00024 0.00024 2.07479 R19 2.95201 -0.00214 0.00000 -0.01129 -0.01121 2.94080 R20 2.06665 -0.00036 0.00000 -0.00005 -0.00005 2.06660 R21 2.07491 0.00007 0.00000 0.00003 0.00003 2.07495 R22 2.64042 0.00001 0.00000 0.00656 0.00656 2.64699 R23 2.27218 -0.00097 0.00000 -0.00138 -0.00138 2.27080 R24 2.65712 -0.00185 0.00000 -0.01646 -0.01648 2.64064 R25 2.26953 0.00087 0.00000 0.00399 0.00399 2.27352 A1 2.06619 0.00060 0.00000 0.00269 0.00267 2.06886 A2 2.09825 0.00003 0.00000 -0.00004 -0.00004 2.09821 A3 2.09033 -0.00055 0.00000 -0.00199 -0.00200 2.08832 A4 1.66060 -0.00117 0.00000 -0.01105 -0.01111 1.64949 A5 2.09563 -0.00009 0.00000 -0.01231 -0.01244 2.08319 A6 2.08637 -0.00006 0.00000 -0.00059 -0.00067 2.08570 A7 1.72455 -0.00032 0.00000 -0.01216 -0.01244 1.71211 A8 1.70613 0.00171 0.00000 0.03412 0.03411 1.74024 A9 2.01985 0.00008 0.00000 0.00849 0.00861 2.02847 A10 1.67033 -0.00052 0.00000 -0.01055 -0.01045 1.65988 A11 2.07628 0.00046 0.00000 0.01422 0.01418 2.09046 A12 2.07504 -0.00017 0.00000 0.00873 0.00864 2.08368 A13 1.72230 -0.00041 0.00000 0.00045 0.00046 1.72276 A14 1.73670 0.00112 0.00000 -0.00756 -0.00769 1.72902 A15 2.03341 -0.00038 0.00000 -0.01444 -0.01447 2.01894 A16 2.07171 -0.00010 0.00000 -0.00677 -0.00682 2.06488 A17 2.08360 0.00034 0.00000 0.00665 0.00661 2.09021 A18 2.09652 -0.00011 0.00000 0.00307 0.00308 2.09960 A19 1.58557 0.00015 0.00000 0.00504 0.00510 1.59068 A20 1.85248 -0.00018 0.00000 0.01503 0.01493 1.86741 A21 1.73826 0.00031 0.00000 -0.01139 -0.01130 1.72697 A22 2.21016 -0.00007 0.00000 -0.00651 -0.00647 2.20369 A23 2.08255 -0.00013 0.00000 0.00127 0.00126 2.08380 A24 1.87364 0.00006 0.00000 0.00011 0.00002 1.87366 A25 1.88593 -0.00074 0.00000 -0.02176 -0.02191 1.86402 A26 1.59087 0.00014 0.00000 -0.00276 -0.00275 1.58812 A27 1.73603 0.00077 0.00000 0.01294 0.01293 1.74896 A28 2.20189 0.00033 0.00000 0.00320 0.00319 2.20508 A29 1.87409 -0.00079 0.00000 -0.00581 -0.00584 1.86825 A30 2.07001 0.00044 0.00000 0.01053 0.01048 2.08050 A31 1.93728 -0.00017 0.00000 -0.00773 -0.00780 1.92947 A32 1.85632 0.00024 0.00000 0.00591 0.00604 1.86237 A33 1.96438 0.00041 0.00000 0.00849 0.00833 1.97271 A34 1.84301 0.00003 0.00000 -0.00486 -0.00485 1.83816 A35 1.94206 0.00015 0.00000 0.00991 0.01008 1.95214 A36 1.91470 -0.00070 0.00000 -0.01310 -0.01318 1.90152 A37 1.97385 -0.00076 0.00000 -0.00935 -0.00953 1.96432 A38 1.92732 0.00054 0.00000 0.00756 0.00767 1.93499 A39 1.85772 0.00050 0.00000 0.00068 0.00065 1.85836 A40 1.95140 -0.00006 0.00000 0.00166 0.00178 1.95318 A41 1.90705 0.00002 0.00000 -0.00077 -0.00080 1.90625 A42 1.83901 -0.00018 0.00000 0.00077 0.00074 1.83974 A43 1.88303 0.00073 0.00000 0.00521 0.00517 1.88821 A44 2.27589 -0.00055 0.00000 -0.00036 -0.00038 2.27551 A45 2.12366 -0.00016 0.00000 -0.00440 -0.00443 2.11923 A46 1.88373 0.00048 0.00000 0.00299 0.00291 1.88663 A47 2.28021 0.00000 0.00000 -0.00417 -0.00414 2.27606 A48 2.11919 -0.00048 0.00000 0.00109 0.00111 2.12030 A49 1.90223 -0.00046 0.00000 -0.00402 -0.00406 1.89817 D1 -1.16964 -0.00087 0.00000 -0.01912 -0.01897 -1.18861 D2 -2.97234 0.00025 0.00000 0.00484 0.00497 -2.96736 D3 0.60939 0.00042 0.00000 0.01402 0.01411 0.62350 D4 1.71755 -0.00063 0.00000 -0.01652 -0.01647 1.70108 D5 -0.08514 0.00049 0.00000 0.00744 0.00747 -0.07767 D6 -2.78660 0.00066 0.00000 0.01663 0.01661 -2.76999 D7 0.01000 -0.00001 0.00000 -0.00749 -0.00751 0.00249 D8 2.88563 0.00048 0.00000 0.00524 0.00511 2.89074 D9 -2.87838 -0.00034 0.00000 -0.01037 -0.01028 -2.88867 D10 -0.00275 0.00015 0.00000 0.00236 0.00234 -0.00041 D11 -1.23922 0.00015 0.00000 0.02945 0.02936 -1.20986 D12 1.00735 0.00009 0.00000 0.02818 0.02831 1.03566 D13 2.95048 0.00022 0.00000 0.02843 0.02836 2.97884 D14 0.88201 -0.00028 0.00000 0.01168 0.01174 0.89375 D15 3.12858 -0.00034 0.00000 0.01041 0.01069 3.13927 D16 -1.21147 -0.00021 0.00000 0.01067 0.01074 -1.20073 D17 2.93582 0.00015 0.00000 0.02606 0.02611 2.96194 D18 -1.10079 0.00009 0.00000 0.02479 0.02506 -1.07573 D19 0.84235 0.00021 0.00000 0.02504 0.02511 0.86745 D20 -0.56599 -0.00005 0.00000 -0.02404 -0.02397 -0.58996 D21 -2.76753 0.00019 0.00000 -0.02507 -0.02508 -2.79261 D22 1.52817 -0.00014 0.00000 -0.03002 -0.03007 1.49810 D23 1.18701 -0.00040 0.00000 -0.01665 -0.01660 1.17041 D24 -1.01452 -0.00017 0.00000 -0.01768 -0.01771 -1.03224 D25 -3.00201 -0.00049 0.00000 -0.02263 -0.02270 -3.02471 D26 2.99728 0.00015 0.00000 -0.01025 -0.01004 2.98724 D27 0.79575 0.00039 0.00000 -0.01129 -0.01115 0.78459 D28 -1.19174 0.00006 0.00000 -0.01624 -0.01614 -1.20788 D29 1.17535 0.00112 0.00000 0.00410 0.00386 1.17921 D30 -1.69826 0.00055 0.00000 -0.00927 -0.00937 -1.70763 D31 2.97680 0.00045 0.00000 0.00169 0.00137 2.97817 D32 0.10319 -0.00013 0.00000 -0.01168 -0.01186 0.09133 D33 -0.64262 0.00016 0.00000 0.01709 0.01706 -0.62557 D34 2.76695 -0.00042 0.00000 0.00372 0.00383 2.77078 D35 -1.01401 -0.00036 0.00000 0.01325 0.01299 -1.00102 D36 1.23481 -0.00015 0.00000 0.00927 0.00925 1.24407 D37 -2.96687 0.00042 0.00000 0.02097 0.02094 -2.94593 D38 -3.11712 -0.00063 0.00000 0.00097 0.00072 -3.11640 D39 -0.86829 -0.00042 0.00000 -0.00301 -0.00301 -0.87131 D40 1.21321 0.00015 0.00000 0.00868 0.00867 1.22188 D41 1.09084 -0.00042 0.00000 0.01800 0.01776 1.10860 D42 -2.94352 -0.00021 0.00000 0.01402 0.01402 -2.92949 D43 -0.86201 0.00036 0.00000 0.02571 0.02571 -0.83630 D44 2.80859 0.00032 0.00000 -0.01168 -0.01176 2.79682 D45 -1.47827 0.00041 0.00000 -0.01796 -0.01802 -1.49629 D46 0.61887 -0.00006 0.00000 -0.02528 -0.02542 0.59345 D47 1.02880 0.00031 0.00000 0.00277 0.00276 1.03156 D48 3.02513 0.00039 0.00000 -0.00352 -0.00350 3.02163 D49 -1.16092 -0.00008 0.00000 -0.01084 -0.01090 -1.17182 D50 -0.79933 0.00027 0.00000 0.01088 0.01072 -0.78861 D51 1.19700 0.00035 0.00000 0.00459 0.00446 1.20146 D52 -2.98905 -0.00012 0.00000 -0.00273 -0.00294 -2.99199 D53 0.00681 -0.00035 0.00000 -0.02733 -0.02733 -0.02052 D54 -1.83155 -0.00009 0.00000 -0.00690 -0.00686 -1.83841 D55 1.86484 -0.00013 0.00000 -0.02438 -0.02432 1.84052 D56 1.81414 -0.00033 0.00000 -0.01117 -0.01121 1.80293 D57 -0.02422 -0.00007 0.00000 0.00927 0.00926 -0.01496 D58 -2.61102 -0.00011 0.00000 -0.00821 -0.00820 -2.61922 D59 -1.83968 -0.00064 0.00000 -0.02075 -0.02077 -1.86044 D60 2.60515 -0.00039 0.00000 -0.00032 -0.00030 2.60485 D61 0.01835 -0.00043 0.00000 -0.01779 -0.01776 0.00059 D62 -1.87105 0.00040 0.00000 0.01175 0.01189 -1.85916 D63 1.25847 0.00002 0.00000 0.00264 0.00275 1.26122 D64 2.72896 0.00007 0.00000 0.01222 0.01224 2.74120 D65 -0.42470 -0.00031 0.00000 0.00311 0.00310 -0.42160 D66 0.05537 0.00035 0.00000 0.02364 0.02367 0.07903 D67 -3.09830 -0.00004 0.00000 0.01453 0.01453 -3.08377 D68 1.87567 -0.00033 0.00000 -0.01373 -0.01393 1.86174 D69 -1.22834 -0.00088 0.00000 -0.02774 -0.02792 -1.25626 D70 -0.08648 0.00040 0.00000 0.00657 0.00660 -0.07988 D71 3.09270 -0.00014 0.00000 -0.00744 -0.00739 3.08531 D72 -2.72236 0.00037 0.00000 -0.00716 -0.00717 -2.72953 D73 0.45681 -0.00017 0.00000 -0.02117 -0.02116 0.43566 D74 -0.03222 0.00025 0.00000 0.03142 0.03135 -0.00088 D75 2.15641 0.00033 0.00000 0.03551 0.03553 2.19194 D76 -2.09792 0.00008 0.00000 0.03695 0.03699 -2.06093 D77 -2.21933 0.00004 0.00000 0.02737 0.02723 -2.19211 D78 -0.03070 0.00011 0.00000 0.03146 0.03141 0.00071 D79 1.99816 -0.00013 0.00000 0.03290 0.03287 2.03103 D80 2.03088 0.00034 0.00000 0.03547 0.03534 2.06622 D81 -2.06367 0.00042 0.00000 0.03956 0.03953 -2.02415 D82 -0.03481 0.00017 0.00000 0.04100 0.04098 0.00617 D83 0.12225 -0.00017 0.00000 0.00867 0.00859 0.13084 D84 -3.05297 0.00030 0.00000 0.02128 0.02116 -3.03182 D85 -0.11117 -0.00004 0.00000 -0.01915 -0.01910 -0.13027 D86 3.04115 0.00030 0.00000 -0.01100 -0.01089 3.03026 Item Value Threshold Converged? Maximum Force 0.003504 0.000450 NO RMS Force 0.000603 0.000300 NO Maximum Displacement 0.073276 0.001800 NO RMS Displacement 0.021503 0.001200 NO Predicted change in Energy=-2.800900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604801 -1.185038 0.651199 2 6 0 0.755821 -1.426102 0.831461 3 6 0 -0.050365 1.110909 0.229320 4 6 0 -1.019677 0.120537 0.342937 5 1 0 -1.294511 -2.015020 0.515365 6 1 0 -2.026896 0.293171 -0.029663 7 6 0 1.294069 -1.062039 -1.356977 8 1 0 0.785593 -1.967059 -1.654992 9 6 0 0.902133 0.247332 -1.662555 10 1 0 0.043600 0.537863 -2.250043 11 1 0 -0.322144 2.090886 -0.155812 12 1 0 1.110117 -2.451489 0.907810 13 6 0 1.158021 1.076427 1.142000 14 1 0 1.971962 1.675027 0.723978 15 1 0 0.868056 1.588248 2.069047 16 6 0 1.619924 -0.369251 1.486140 17 1 0 2.675711 -0.527602 1.249092 18 1 0 1.537357 -0.526808 2.569651 19 6 0 2.132838 1.062871 -1.731909 20 6 0 2.767016 -1.064146 -1.234857 21 8 0 3.215231 0.252957 -1.365170 22 8 0 3.531849 -1.971432 -1.036626 23 8 0 2.284341 2.221053 -2.014114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393520 0.000000 3 C 2.399323 2.729273 0.000000 4 C 1.404163 2.404816 1.390436 0.000000 5 H 1.087668 2.156525 3.376559 2.160062 0.000000 6 H 2.161256 3.382446 2.154633 1.087714 2.482173 7 C 2.766514 2.282874 3.007580 3.105094 3.333854 8 H 2.804152 2.544793 3.704503 3.407165 3.006590 9 C 3.110625 3.006976 2.287402 2.780545 3.832338 10 H 3.435988 3.722914 2.546459 2.833419 3.994400 11 H 3.385682 3.808664 1.087449 2.148855 4.272522 12 H 2.147252 1.087555 3.807591 3.386802 2.475229 13 C 2.909063 2.553595 1.514718 2.508903 3.995576 14 H 3.850321 3.332800 2.157017 3.392865 4.932526 15 H 3.445390 3.260447 2.110911 2.949096 4.480419 16 C 2.512376 1.514005 2.561315 2.917927 3.484952 17 H 3.398743 2.160485 3.340082 3.859676 4.302724 18 H 2.950011 2.107328 3.268046 3.451918 3.801886 19 C 4.269305 3.829103 2.935149 3.889901 5.125463 20 C 3.865354 2.906129 3.848676 4.269888 4.523653 21 O 4.552604 3.700422 3.733978 4.568326 5.386826 22 O 4.536412 3.390202 4.892412 5.195760 5.069944 23 O 5.201200 4.871900 3.422903 4.569944 6.095142 6 7 8 9 10 6 H 0.000000 7 C 3.824547 0.000000 8 H 3.957326 1.080010 0.000000 9 C 3.353752 1.400515 2.217468 0.000000 10 H 3.045803 2.218316 2.679416 1.080106 0.000000 11 H 2.480701 3.741106 4.465595 2.677279 2.632766 12 H 4.272337 2.663394 2.628296 3.732783 4.477245 13 C 3.482812 3.291873 4.150261 2.935712 3.610809 14 H 4.297483 3.504489 4.509075 2.979662 3.722435 15 H 3.802966 4.352372 5.149317 3.965359 4.520794 16 C 4.004467 2.944393 3.621575 3.287808 4.155324 17 H 4.942003 2.997691 3.752104 3.496254 4.506348 18 H 4.486947 3.970399 4.526265 4.349066 5.156965 19 C 4.559985 2.315027 3.316845 1.478022 2.215629 20 C 5.126050 1.478002 2.217611 2.319631 3.318739 21 O 5.409721 2.328120 3.303877 2.332143 3.305059 22 O 6.086217 2.436654 2.815016 3.497157 4.465067 23 O 5.122649 3.491584 4.462678 2.435091 2.812421 11 12 13 14 15 11 H 0.000000 12 H 4.880148 0.000000 13 C 2.214572 3.536005 0.000000 14 H 2.491965 4.219563 1.093419 0.000000 15 H 2.572783 4.210290 1.097933 1.742225 0.000000 16 C 3.538348 2.220379 1.556204 2.209954 2.176439 17 H 4.221063 2.503777 2.210828 2.371199 2.901166 18 H 4.211676 2.578497 2.180011 2.905765 2.274210 19 C 3.093191 4.512738 3.034766 2.536138 4.040168 20 C 4.545489 3.043198 3.580553 3.460089 4.642954 21 O 4.165759 4.112416 3.346059 2.816476 4.368761 22 O 5.668467 3.142622 4.435190 4.339313 5.423312 23 O 3.203746 5.634633 3.541161 2.809425 4.367895 16 17 18 19 20 16 C 0.000000 17 H 1.093597 0.000000 18 H 1.098015 1.743482 0.000000 19 C 3.559480 3.422088 4.624402 0.000000 20 C 3.033566 2.542876 4.034237 2.274521 0.000000 21 O 3.325976 2.781136 4.348115 1.400726 1.397368 22 O 3.547787 2.835864 4.366940 3.412864 1.203093 23 O 4.404873 4.284482 5.396260 1.201656 3.410682 21 22 23 21 O 0.000000 22 O 2.270703 0.000000 23 O 2.271803 4.482041 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.320843 -0.726692 -0.697495 2 6 0 -1.390295 -1.368563 0.117354 3 6 0 -1.428873 1.360195 0.080992 4 6 0 -2.341693 0.677208 -0.714997 5 1 0 -2.847169 -1.282348 -1.470314 6 1 0 -2.883151 1.199379 -1.500670 7 6 0 0.414857 -0.697001 -1.108185 8 1 0 0.123918 -1.337474 -1.927680 9 6 0 0.410595 0.703507 -1.109523 10 1 0 0.128331 1.341932 -1.933762 11 1 0 -1.318489 2.436725 -0.025989 12 1 0 -1.249189 -2.442695 0.021937 13 6 0 -1.052347 0.793088 1.434132 14 1 0 -0.106435 1.219369 1.779240 15 1 0 -1.807986 1.148858 2.146798 16 6 0 -1.029034 -0.762773 1.457025 17 1 0 -0.071402 -1.151307 1.814709 18 1 0 -1.777153 -1.124975 2.174496 19 6 0 1.485145 1.140837 -0.193754 20 6 0 1.489707 -1.133679 -0.192489 21 8 0 2.033989 0.002946 0.411232 22 8 0 1.886306 -2.237754 0.074269 23 8 0 1.877881 2.244279 0.074858 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1969745 0.8566127 0.6605269 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2287982440 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= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.002687 0.003262 -0.003610 Ang= 0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679253686 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000244264 0.001378056 0.000256301 2 6 -0.001141492 -0.001324479 -0.000945014 3 6 0.001184814 0.001638676 0.000253888 4 6 -0.000024951 -0.002096024 0.000182467 5 1 0.000146601 -0.000100333 0.000045608 6 1 0.000018697 -0.000056663 0.000102642 7 6 -0.001534605 0.000804573 0.000565846 8 1 0.000291618 -0.000119255 -0.000263703 9 6 0.000071202 -0.001779668 0.000597410 10 1 -0.000018824 -0.000059190 -0.000031699 11 1 -0.000307761 -0.000170197 -0.000450528 12 1 0.000178330 0.000089316 0.000234404 13 6 0.000526697 0.001051852 0.000293643 14 1 0.000337629 -0.000159706 0.000000337 15 1 -0.000508459 0.000343041 -0.000325002 16 6 -0.000448006 -0.000690505 -0.000392131 17 1 -0.000019384 0.000128543 -0.000232631 18 1 0.000007388 -0.000121304 -0.000103422 19 6 0.000051764 0.000714995 0.000649597 20 6 0.001397011 -0.001847028 0.000223339 21 8 0.000126050 0.000785279 -0.000405756 22 8 -0.000795767 0.000664547 0.000001546 23 8 0.000217184 0.000925474 -0.000257142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002096024 RMS 0.000704641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333722 RMS 0.000329611 Search for a saddle point. Step number 25 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 18 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05675 -0.00136 0.00104 0.00418 0.00732 Eigenvalues --- 0.01110 0.01152 0.01491 0.01908 0.02132 Eigenvalues --- 0.02485 0.02682 0.02935 0.03110 0.03370 Eigenvalues --- 0.03554 0.03688 0.03796 0.03955 0.03979 Eigenvalues --- 0.04145 0.04431 0.04568 0.04834 0.05879 Eigenvalues --- 0.06188 0.06306 0.06631 0.07641 0.08089 Eigenvalues --- 0.08564 0.09157 0.09532 0.10420 0.10642 Eigenvalues --- 0.11152 0.13827 0.16338 0.17947 0.18697 Eigenvalues --- 0.20235 0.20624 0.22456 0.23485 0.24464 Eigenvalues --- 0.26512 0.31265 0.32237 0.38443 0.38936 Eigenvalues --- 0.39073 0.39090 0.39119 0.39244 0.39324 Eigenvalues --- 0.39463 0.39612 0.39826 0.40977 0.44384 Eigenvalues --- 0.60199 0.63086 0.69092 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60213 0.58195 0.18229 0.14361 0.14031 D6 D72 D20 D33 D3 1 -0.13106 -0.11821 0.11065 0.10823 -0.09941 RFO step: Lambda0=1.254283824D-05 Lambda=-1.38619094D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.04572950 RMS(Int)= 0.00175251 Iteration 2 RMS(Cart)= 0.00197377 RMS(Int)= 0.00069948 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00069948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63337 -0.00078 0.00000 0.00014 0.00016 2.63354 R2 2.65348 -0.00085 0.00000 -0.00194 -0.00172 2.65176 R3 2.05539 -0.00002 0.00000 0.00029 0.00029 2.05568 R4 4.31401 -0.00042 0.00000 -0.16429 -0.16427 4.14974 R5 2.05518 -0.00001 0.00000 -0.00040 -0.00040 2.05478 R6 2.86105 0.00001 0.00000 0.00944 0.00923 2.87029 R7 2.62754 0.00133 0.00000 0.00138 0.00157 2.62911 R8 4.32256 -0.00055 0.00000 0.19825 0.19829 4.52086 R9 2.05498 0.00008 0.00000 -0.00011 -0.00011 2.05487 R10 2.86240 -0.00019 0.00000 -0.01117 -0.01120 2.85120 R11 2.05548 -0.00006 0.00000 0.00013 0.00013 2.05562 R12 2.04092 0.00004 0.00000 0.00149 0.00149 2.04241 R13 2.64659 -0.00066 0.00000 -0.01033 -0.00999 2.63660 R14 2.79302 0.00071 0.00000 0.02762 0.02764 2.82066 R15 2.04110 0.00002 0.00000 -0.00142 -0.00142 2.03969 R16 2.79306 0.00090 0.00000 0.00163 0.00174 2.79480 R17 2.06626 0.00017 0.00000 0.00031 0.00031 2.06657 R18 2.07479 0.00002 0.00000 0.00096 0.00096 2.07576 R19 2.94080 0.00082 0.00000 0.01421 0.01385 2.95465 R20 2.06660 0.00001 0.00000 0.00001 0.00001 2.06661 R21 2.07495 -0.00009 0.00000 -0.00083 -0.00083 2.07412 R22 2.64699 0.00019 0.00000 0.00742 0.00727 2.65426 R23 2.27080 0.00098 0.00000 0.00397 0.00397 2.27478 R24 2.64064 0.00118 0.00000 0.00511 0.00491 2.64555 R25 2.27352 -0.00101 0.00000 -0.00778 -0.00778 2.26574 A1 2.06886 0.00014 0.00000 -0.00551 -0.00564 2.06322 A2 2.09821 -0.00027 0.00000 0.00083 0.00084 2.09905 A3 2.08832 0.00010 0.00000 0.00202 0.00223 2.09055 A4 1.64949 0.00041 0.00000 0.04020 0.04151 1.69100 A5 2.08319 0.00026 0.00000 0.01709 0.01614 2.09933 A6 2.08570 -0.00029 0.00000 -0.04178 -0.04389 2.04180 A7 1.71211 0.00018 0.00000 -0.01083 -0.01082 1.70129 A8 1.74024 -0.00052 0.00000 0.04319 0.04345 1.78369 A9 2.02847 0.00001 0.00000 -0.00704 -0.00717 2.02129 A10 1.65988 -0.00015 0.00000 -0.02534 -0.02480 1.63508 A11 2.09046 0.00002 0.00000 -0.00680 -0.00752 2.08294 A12 2.08368 -0.00015 0.00000 0.01786 0.01549 2.09917 A13 1.72276 -0.00002 0.00000 0.00380 0.00443 1.72718 A14 1.72902 -0.00003 0.00000 -0.05574 -0.05574 1.67327 A15 2.01894 0.00022 0.00000 0.02325 0.02286 2.04180 A16 2.06488 0.00033 0.00000 0.01769 0.01771 2.08259 A17 2.09021 -0.00030 0.00000 -0.01060 -0.01040 2.07981 A18 2.09960 -0.00005 0.00000 -0.00604 -0.00609 2.09351 A19 1.59068 -0.00001 0.00000 0.01594 0.01624 1.60692 A20 1.86741 0.00005 0.00000 0.03931 0.03861 1.90602 A21 1.72697 0.00003 0.00000 0.00873 0.00924 1.73620 A22 2.20369 0.00002 0.00000 -0.00496 -0.00634 2.19735 A23 2.08380 -0.00003 0.00000 -0.01656 -0.01730 2.06651 A24 1.87366 -0.00002 0.00000 -0.01262 -0.01292 1.86074 A25 1.86402 0.00031 0.00000 -0.03250 -0.03303 1.83099 A26 1.58812 0.00015 0.00000 -0.02289 -0.02244 1.56569 A27 1.74896 -0.00071 0.00000 -0.01751 -0.01706 1.73191 A28 2.20508 -0.00039 0.00000 0.00711 0.00544 2.21052 A29 1.86825 0.00060 0.00000 0.01871 0.01838 1.88662 A30 2.08050 -0.00013 0.00000 0.01356 0.01248 2.09297 A31 1.92947 0.00047 0.00000 0.00709 0.00798 1.93745 A32 1.86237 -0.00019 0.00000 0.00173 0.00226 1.86463 A33 1.97271 -0.00081 0.00000 -0.01646 -0.01869 1.95402 A34 1.83816 -0.00008 0.00000 -0.00358 -0.00394 1.83423 A35 1.95214 0.00006 0.00000 -0.00461 -0.00481 1.94733 A36 1.90152 0.00060 0.00000 0.01745 0.01901 1.92053 A37 1.96432 0.00072 0.00000 0.02159 0.01861 1.98292 A38 1.93499 -0.00011 0.00000 0.00891 0.00980 1.94480 A39 1.85836 -0.00039 0.00000 -0.02294 -0.02182 1.83655 A40 1.95318 -0.00040 0.00000 -0.01403 -0.01374 1.93944 A41 1.90625 -0.00002 0.00000 -0.00386 -0.00242 1.90383 A42 1.83974 0.00017 0.00000 0.00864 0.00819 1.84793 A43 1.88821 -0.00047 0.00000 -0.00811 -0.00801 1.88020 A44 2.27551 0.00034 0.00000 0.01057 0.01045 2.28596 A45 2.11923 0.00013 0.00000 -0.00209 -0.00221 2.11702 A46 1.88663 -0.00027 0.00000 -0.00139 -0.00137 1.88526 A47 2.27606 -0.00008 0.00000 -0.00756 -0.00757 2.26850 A48 2.12030 0.00035 0.00000 0.00894 0.00893 2.12923 A49 1.89817 0.00016 0.00000 0.00288 0.00272 1.90089 D1 -1.18861 0.00043 0.00000 -0.02301 -0.02281 -1.21142 D2 -2.96736 -0.00007 0.00000 -0.03758 -0.03905 -3.00641 D3 0.62350 0.00001 0.00000 0.04251 0.04092 0.66442 D4 1.70108 0.00031 0.00000 -0.03460 -0.03366 1.66742 D5 -0.07767 -0.00019 0.00000 -0.04917 -0.04989 -0.12757 D6 -2.76999 -0.00011 0.00000 0.03092 0.03007 -2.73991 D7 0.00249 -0.00015 0.00000 -0.01144 -0.01143 -0.00894 D8 2.89074 -0.00023 0.00000 -0.00770 -0.00692 2.88382 D9 -2.88867 0.00003 0.00000 0.00025 -0.00044 -2.88911 D10 -0.00041 -0.00006 0.00000 0.00399 0.00408 0.00366 D11 -1.20986 -0.00033 0.00000 -0.02395 -0.02380 -1.23365 D12 1.03566 -0.00031 0.00000 -0.01220 -0.01193 1.02374 D13 2.97884 -0.00030 0.00000 -0.01115 -0.01058 2.96826 D14 0.89375 0.00005 0.00000 0.00018 -0.00020 0.89355 D15 3.13927 0.00007 0.00000 0.01193 0.01167 -3.13224 D16 -1.20073 0.00008 0.00000 0.01298 0.01302 -1.18772 D17 2.96194 -0.00003 0.00000 0.00088 0.00040 2.96234 D18 -1.07573 0.00000 0.00000 0.01263 0.01227 -1.06346 D19 0.86745 0.00000 0.00000 0.01368 0.01362 0.88107 D20 -0.58996 -0.00010 0.00000 -0.11915 -0.11922 -0.70918 D21 -2.79261 -0.00004 0.00000 -0.12429 -0.12347 -2.91607 D22 1.49810 0.00003 0.00000 -0.12626 -0.12582 1.37228 D23 1.17041 -0.00001 0.00000 -0.05710 -0.05843 1.11198 D24 -1.03224 0.00005 0.00000 -0.06224 -0.06268 -1.09491 D25 -3.02471 0.00012 0.00000 -0.06421 -0.06503 -3.08974 D26 2.98724 -0.00009 0.00000 -0.04793 -0.04926 2.93798 D27 0.78459 -0.00003 0.00000 -0.05307 -0.05350 0.73109 D28 -1.20788 0.00004 0.00000 -0.05504 -0.05586 -1.26374 D29 1.17921 -0.00029 0.00000 -0.04383 -0.04333 1.13588 D30 -1.70763 -0.00017 0.00000 -0.04693 -0.04728 -1.75491 D31 2.97817 -0.00040 0.00000 -0.05630 -0.05457 2.92360 D32 0.09133 -0.00029 0.00000 -0.05940 -0.05852 0.03282 D33 -0.62557 -0.00013 0.00000 0.03254 0.03373 -0.59183 D34 2.77078 -0.00001 0.00000 0.02944 0.02979 2.80057 D35 -1.00102 0.00041 0.00000 0.00803 0.00808 -0.99294 D36 1.24407 0.00014 0.00000 -0.00204 -0.00203 1.24203 D37 -2.94593 -0.00006 0.00000 0.00469 0.00436 -2.94157 D38 -3.11640 0.00043 0.00000 0.02020 0.02064 -3.09576 D39 -0.87131 0.00015 0.00000 0.01012 0.01052 -0.86079 D40 1.22188 -0.00004 0.00000 0.01686 0.01692 1.23880 D41 1.10860 0.00022 0.00000 0.00928 0.00962 1.11823 D42 -2.92949 -0.00006 0.00000 -0.00079 -0.00049 -2.92998 D43 -0.83630 -0.00025 0.00000 0.00594 0.00590 -0.83040 D44 2.79682 -0.00035 0.00000 -0.12686 -0.12711 2.66971 D45 -1.49629 -0.00031 0.00000 -0.12662 -0.12654 -1.62283 D46 0.59345 -0.00017 0.00000 -0.11360 -0.11265 0.48080 D47 1.03156 -0.00011 0.00000 -0.06810 -0.06785 0.96370 D48 3.02163 -0.00007 0.00000 -0.06786 -0.06728 2.95435 D49 -1.17182 0.00007 0.00000 -0.05484 -0.05339 -1.22521 D50 -0.78861 -0.00013 0.00000 -0.04921 -0.04858 -0.83719 D51 1.20146 -0.00009 0.00000 -0.04898 -0.04800 1.15346 D52 -2.99199 0.00004 0.00000 -0.03595 -0.03412 -3.02610 D53 -0.02052 0.00034 0.00000 0.01124 0.01141 -0.00911 D54 -1.83841 0.00008 0.00000 0.06546 0.06581 -1.77260 D55 1.84052 -0.00008 0.00000 -0.01413 -0.01412 1.82640 D56 1.80293 0.00038 0.00000 0.06296 0.06279 1.86572 D57 -0.01496 0.00011 0.00000 0.11718 0.11719 0.10222 D58 -2.61922 -0.00005 0.00000 0.03759 0.03726 -2.58196 D59 -1.86044 0.00030 0.00000 -0.00952 -0.00940 -1.86984 D60 2.60485 0.00003 0.00000 0.04470 0.04501 2.64985 D61 0.00059 -0.00013 0.00000 -0.03489 -0.03492 -0.03433 D62 -1.85916 -0.00001 0.00000 -0.01104 -0.01060 -1.86976 D63 1.26122 -0.00008 0.00000 -0.01102 -0.01064 1.25059 D64 2.74120 -0.00001 0.00000 -0.03109 -0.03085 2.71035 D65 -0.42160 -0.00009 0.00000 -0.03107 -0.03088 -0.45249 D66 0.07903 0.00005 0.00000 0.03149 0.03118 0.11022 D67 -3.08377 -0.00003 0.00000 0.03151 0.03115 -3.05262 D68 1.86174 0.00039 0.00000 -0.00942 -0.00985 1.85188 D69 -1.25626 0.00017 0.00000 -0.02842 -0.02882 -1.28508 D70 -0.07988 0.00014 0.00000 0.02721 0.02751 -0.05237 D71 3.08531 -0.00007 0.00000 0.00820 0.00855 3.09386 D72 -2.72953 0.00011 0.00000 -0.04312 -0.04331 -2.77285 D73 0.43566 -0.00010 0.00000 -0.06212 -0.06228 0.37338 D74 -0.00088 -0.00003 0.00000 0.14508 0.14551 0.14463 D75 2.19194 0.00008 0.00000 0.16293 0.16240 2.35434 D76 -2.06093 0.00004 0.00000 0.16289 0.16293 -1.89800 D77 -2.19211 -0.00006 0.00000 0.15238 0.15327 -2.03883 D78 0.00071 0.00004 0.00000 0.17023 0.17017 0.17088 D79 2.03103 0.00000 0.00000 0.17019 0.17069 2.20172 D80 2.06622 -0.00037 0.00000 0.14871 0.14921 2.21543 D81 -2.02415 -0.00027 0.00000 0.16657 0.16610 -1.85804 D82 0.00617 -0.00031 0.00000 0.16652 0.16663 0.17280 D83 0.13084 -0.00013 0.00000 -0.00751 -0.00752 0.12332 D84 -3.03182 0.00007 0.00000 0.00968 0.00946 -3.02236 D85 -0.13027 0.00002 0.00000 -0.01470 -0.01451 -0.14478 D86 3.03026 0.00009 0.00000 -0.01449 -0.01425 3.01601 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.258827 0.001800 NO RMS Displacement 0.045868 0.001200 NO Predicted change in Energy=-5.516995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599096 -1.192138 0.636990 2 6 0 0.768105 -1.429937 0.764866 3 6 0 -0.076666 1.136737 0.290020 4 6 0 -1.023498 0.122153 0.388720 5 1 0 -1.287701 -2.020251 0.484010 6 1 0 -2.042054 0.294888 0.048157 7 6 0 1.295968 -1.067850 -1.335714 8 1 0 0.810612 -1.979037 -1.655548 9 6 0 0.916790 0.227972 -1.687467 10 1 0 0.041519 0.512572 -2.251305 11 1 0 -0.374108 2.107045 -0.100429 12 1 0 1.143657 -2.448180 0.831638 13 6 0 1.177343 1.090982 1.127767 14 1 0 1.995000 1.628301 0.639249 15 1 0 0.968662 1.659552 2.044150 16 6 0 1.586620 -0.374407 1.488000 17 1 0 2.659058 -0.531200 1.342182 18 1 0 1.400391 -0.546761 2.555841 19 6 0 2.135781 1.063384 -1.746000 20 6 0 2.783875 -1.059809 -1.217353 21 8 0 3.222323 0.262251 -1.358142 22 8 0 3.545491 -1.963691 -1.016148 23 8 0 2.287172 2.218716 -2.048200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393607 0.000000 3 C 2.411843 2.743526 0.000000 4 C 1.403252 2.400065 1.391264 0.000000 5 H 1.087819 2.157241 3.386859 2.160736 0.000000 6 H 2.154089 3.374268 2.151734 1.087785 2.473638 7 C 2.738299 2.195948 3.063876 3.125653 3.300577 8 H 2.803964 2.482282 3.778961 3.458033 2.997052 9 C 3.117327 2.963901 2.392334 2.843672 3.824866 10 H 3.414479 3.660404 2.619519 2.873399 3.957772 11 H 3.388070 3.816232 1.087391 2.144940 4.267410 12 H 2.157015 1.087343 3.825463 3.391069 2.493084 13 C 2.934150 2.579575 1.508792 2.515656 4.021273 14 H 3.831999 3.297555 2.157636 3.382688 4.910413 15 H 3.545433 3.349885 2.107846 3.012099 4.589788 16 C 2.484000 1.518892 2.546612 2.875362 3.461000 17 H 3.398485 2.171802 3.372424 3.859686 4.304723 18 H 2.845427 2.094607 3.185877 3.319503 3.699932 19 C 4.271484 3.793631 3.007604 3.927339 5.118787 20 C 3.860128 2.851230 3.908922 4.297975 4.516061 21 O 4.549621 3.659761 3.790052 4.593273 5.379931 22 O 4.528328 3.342271 4.943556 5.215368 5.060970 23 O 5.212938 4.851142 3.496524 4.614617 6.095953 6 7 8 9 10 6 H 0.000000 7 C 3.861935 0.000000 8 H 4.026295 1.080799 0.000000 9 C 3.430980 1.395227 2.209792 0.000000 10 H 3.110656 2.215780 2.674798 1.079356 0.000000 11 H 2.467393 3.794080 4.529682 2.777773 2.709494 12 H 4.276332 2.574087 2.552862 3.682275 4.414215 13 C 3.487670 3.277708 4.160090 2.956048 3.611479 14 H 4.292456 3.414434 4.436413 2.921827 3.662819 15 H 3.861437 4.355379 5.191538 3.997134 4.541595 16 C 3.960855 2.922106 3.613713 3.300777 4.142037 17 H 4.945439 3.052398 3.807804 3.576397 4.566631 18 H 4.341345 3.927676 4.487210 4.340478 5.106601 19 C 4.611279 2.327182 3.319726 1.478945 2.223660 20 C 5.169749 1.492628 2.220532 2.316331 3.325951 21 O 5.449074 2.341050 3.305779 2.329187 3.313294 22 O 6.120014 2.442336 2.808670 3.487710 4.464897 23 O 5.180542 3.505943 4.467162 2.443591 2.827567 11 12 13 14 15 11 H 0.000000 12 H 4.891056 0.000000 13 C 2.224377 3.551689 0.000000 14 H 2.527646 4.168872 1.093583 0.000000 15 H 2.569533 4.286521 1.098443 1.740141 0.000000 16 C 3.539091 2.219811 1.563534 2.213141 2.197308 17 H 4.271014 2.496379 2.207470 2.366122 2.854749 18 H 4.152987 2.579571 2.184341 2.959354 2.305652 19 C 3.177527 4.467618 3.029506 2.455273 4.010340 20 C 4.609700 2.969217 3.564608 3.360838 4.618151 21 O 4.233134 4.057392 3.323926 2.713298 4.313587 22 O 5.724743 3.068851 4.419900 4.248149 5.397532 23 O 3.299802 5.601876 3.548278 2.767009 4.335720 16 17 18 19 20 16 C 0.000000 17 H 1.093604 0.000000 18 H 1.097575 1.748557 0.000000 19 C 3.581561 3.514738 4.651796 0.000000 20 C 3.036796 2.616529 4.051448 2.281982 0.000000 21 O 3.343858 2.870293 4.392403 1.404571 1.399965 22 O 3.554399 2.898192 4.400937 3.418061 1.198977 23 O 4.440695 4.381213 5.443477 1.203760 3.418442 21 22 23 21 O 0.000000 22 O 2.275129 0.000000 23 O 2.275620 4.487876 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.306420 -0.748727 -0.703986 2 6 0 -1.334313 -1.368284 0.079147 3 6 0 -1.493789 1.370405 0.112036 4 6 0 -2.378527 0.652561 -0.686434 5 1 0 -2.818571 -1.306339 -1.485088 6 1 0 -2.951794 1.163547 -1.456846 7 6 0 0.404120 -0.712269 -1.091188 8 1 0 0.147243 -1.366154 -1.912514 9 6 0 0.429745 0.682103 -1.132760 10 1 0 0.115481 1.308135 -1.953938 11 1 0 -1.406809 2.445899 -0.022751 12 1 0 -1.164393 -2.439107 -0.003197 13 6 0 -1.032532 0.806454 1.433268 14 1 0 -0.047330 1.196637 1.703562 15 1 0 -1.714864 1.195843 2.200976 16 6 0 -1.053631 -0.756919 1.440940 17 1 0 -0.136868 -1.161261 1.879144 18 1 0 -1.872134 -1.101558 2.085881 19 6 0 1.488184 1.149758 -0.211736 20 6 0 1.496608 -1.131722 -0.164653 21 8 0 2.034340 0.020752 0.420624 22 8 0 1.895156 -2.228731 0.109709 23 8 0 1.887174 2.258503 0.034288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968012 0.8525682 0.6565087 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1477495439 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= 215 RedAO= T EigKep= 7.98D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004120 -0.000042 -0.002723 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678508064 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322762 -0.001368970 -0.001387025 2 6 0.001049744 0.002907330 0.001768108 3 6 -0.001705710 -0.002704074 -0.002222834 4 6 0.000088374 0.001374538 -0.001212043 5 1 -0.000419992 0.000390649 -0.000065699 6 1 0.000009932 0.000475520 0.000022992 7 6 0.004789330 -0.000807372 0.000631703 8 1 0.000065472 0.000133483 -0.000502173 9 6 -0.000270230 0.004762781 -0.000177019 10 1 -0.000208357 0.000429982 -0.000084105 11 1 0.000487408 0.000344167 0.000475614 12 1 -0.000805847 -0.000221773 0.000303268 13 6 0.000560868 -0.002902849 -0.000007446 14 1 -0.000550262 0.000531915 0.000381438 15 1 0.000483488 -0.001580241 0.000982304 16 6 0.001297622 0.001984540 0.001339558 17 1 -0.000132132 -0.000284859 -0.000643626 18 1 0.000988153 0.000700748 0.000349154 19 6 -0.002480538 -0.001710047 -0.002090797 20 6 -0.004896175 0.004452165 -0.000269224 21 8 0.000060208 -0.002248967 0.000109081 22 8 0.002564253 -0.002076645 0.000725287 23 8 -0.000652849 -0.002582023 0.001573482 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896175 RMS 0.001661106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004321049 RMS 0.000856934 Search for a saddle point. Step number 26 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 18 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05694 0.00072 0.00176 0.00412 0.00682 Eigenvalues --- 0.01110 0.01151 0.01489 0.01902 0.02132 Eigenvalues --- 0.02465 0.02645 0.02917 0.03109 0.03343 Eigenvalues --- 0.03475 0.03659 0.03790 0.03958 0.03987 Eigenvalues --- 0.04120 0.04400 0.04551 0.04830 0.05900 Eigenvalues --- 0.06186 0.06318 0.06622 0.07617 0.08040 Eigenvalues --- 0.08543 0.09129 0.09567 0.10496 0.10675 Eigenvalues --- 0.11453 0.13767 0.16369 0.17494 0.18687 Eigenvalues --- 0.20299 0.20598 0.22451 0.23478 0.24591 Eigenvalues --- 0.26865 0.31063 0.32143 0.38442 0.38927 Eigenvalues --- 0.39071 0.39088 0.39118 0.39241 0.39322 Eigenvalues --- 0.39449 0.39610 0.39826 0.40894 0.44337 Eigenvalues --- 0.60320 0.63090 0.69133 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60520 0.57851 0.18171 0.14509 0.14235 D6 D72 D20 D33 D3 1 -0.13014 -0.11267 0.10948 0.10799 -0.09959 RFO step: Lambda0=2.866796758D-08 Lambda=-1.26425047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03003794 RMS(Int)= 0.00062339 Iteration 2 RMS(Cart)= 0.00075500 RMS(Int)= 0.00027360 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00027360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 0.00130 0.00000 -0.00067 -0.00072 2.63281 R2 2.65176 0.00013 0.00000 0.00159 0.00151 2.65327 R3 2.05568 -0.00002 0.00000 -0.00021 -0.00021 2.05547 R4 4.14974 0.00042 0.00000 0.12703 0.12701 4.27675 R5 2.05478 -0.00005 0.00000 0.00032 0.00032 2.05510 R6 2.87029 0.00054 0.00000 -0.00499 -0.00506 2.86523 R7 2.62911 -0.00199 0.00000 -0.00225 -0.00227 2.62683 R8 4.52086 -0.00108 0.00000 -0.13302 -0.13296 4.38790 R9 2.05487 0.00000 0.00000 0.00018 0.00018 2.05505 R10 2.85120 0.00187 0.00000 0.00820 0.00828 2.85949 R11 2.05562 0.00006 0.00000 -0.00006 -0.00006 2.05556 R12 2.04241 0.00001 0.00000 -0.00063 -0.00063 2.04179 R13 2.63660 0.00141 0.00000 0.00542 0.00551 2.64211 R14 2.82066 -0.00269 0.00000 -0.02027 -0.02028 2.80038 R15 2.03969 0.00032 0.00000 0.00114 0.00114 2.04083 R16 2.79480 -0.00432 0.00000 -0.00153 -0.00150 2.79330 R17 2.06657 -0.00032 0.00000 -0.00047 -0.00047 2.06610 R18 2.07576 -0.00009 0.00000 -0.00060 -0.00060 2.07515 R19 2.95465 -0.00289 0.00000 -0.01038 -0.01036 2.94429 R20 2.06661 -0.00001 0.00000 -0.00003 -0.00003 2.06658 R21 2.07412 0.00006 0.00000 0.00054 0.00054 2.07466 R22 2.65426 0.00014 0.00000 -0.00343 -0.00344 2.65082 R23 2.27478 -0.00296 0.00000 -0.00356 -0.00356 2.27121 R24 2.64555 -0.00273 0.00000 -0.00488 -0.00492 2.64063 R25 2.26574 0.00332 0.00000 0.00639 0.00639 2.27212 A1 2.06322 -0.00019 0.00000 0.00412 0.00419 2.06741 A2 2.09905 0.00074 0.00000 0.00038 0.00034 2.09939 A3 2.09055 -0.00045 0.00000 -0.00329 -0.00326 2.08729 A4 1.69100 -0.00107 0.00000 -0.02671 -0.02602 1.66498 A5 2.09933 -0.00062 0.00000 -0.01104 -0.01149 2.08784 A6 2.04180 0.00126 0.00000 0.03067 0.02983 2.07163 A7 1.70129 0.00006 0.00000 0.01064 0.01069 1.71199 A8 1.78369 0.00063 0.00000 -0.03157 -0.03158 1.75211 A9 2.02129 -0.00045 0.00000 0.00431 0.00431 2.02560 A10 1.63508 0.00014 0.00000 0.01323 0.01340 1.64848 A11 2.08294 -0.00008 0.00000 0.00505 0.00472 2.08766 A12 2.09917 0.00025 0.00000 -0.00758 -0.00846 2.09071 A13 1.72718 -0.00011 0.00000 -0.00666 -0.00635 1.72083 A14 1.67327 0.00009 0.00000 0.03998 0.03991 1.71319 A15 2.04180 -0.00021 0.00000 -0.01446 -0.01455 2.02725 A16 2.08259 -0.00061 0.00000 -0.01256 -0.01246 2.07013 A17 2.07981 0.00096 0.00000 0.00837 0.00839 2.08820 A18 2.09351 -0.00025 0.00000 0.00319 0.00313 2.09664 A19 1.60692 0.00041 0.00000 -0.01202 -0.01193 1.59499 A20 1.90602 -0.00021 0.00000 -0.02630 -0.02665 1.87937 A21 1.73620 -0.00040 0.00000 0.00002 0.00033 1.73653 A22 2.19735 -0.00031 0.00000 0.00483 0.00436 2.20171 A23 2.06651 -0.00010 0.00000 0.00988 0.00965 2.07615 A24 1.86074 0.00049 0.00000 0.00894 0.00874 1.86948 A25 1.83099 -0.00055 0.00000 0.02251 0.02217 1.85315 A26 1.56569 -0.00010 0.00000 0.01831 0.01833 1.58402 A27 1.73191 0.00088 0.00000 -0.00353 -0.00330 1.72861 A28 2.21052 0.00100 0.00000 0.00220 0.00157 2.21208 A29 1.88662 -0.00120 0.00000 -0.01161 -0.01166 1.87496 A30 2.09297 0.00016 0.00000 -0.00854 -0.00873 2.08424 A31 1.93745 -0.00111 0.00000 -0.00768 -0.00743 1.93001 A32 1.86463 0.00078 0.00000 -0.00177 -0.00160 1.86303 A33 1.95402 0.00155 0.00000 0.01603 0.01538 1.96939 A34 1.83423 0.00033 0.00000 0.00383 0.00372 1.83794 A35 1.94733 0.00020 0.00000 0.00435 0.00420 1.95153 A36 1.92053 -0.00186 0.00000 -0.01626 -0.01568 1.90484 A37 1.98292 -0.00157 0.00000 -0.01387 -0.01480 1.96813 A38 1.94480 0.00007 0.00000 -0.00668 -0.00640 1.93840 A39 1.83655 0.00123 0.00000 0.01521 0.01558 1.85213 A40 1.93944 0.00104 0.00000 0.01178 0.01177 1.95121 A41 1.90383 -0.00037 0.00000 -0.00040 0.00016 1.90399 A42 1.84793 -0.00032 0.00000 -0.00524 -0.00538 1.84255 A43 1.88020 0.00100 0.00000 0.00477 0.00472 1.88491 A44 2.28596 -0.00068 0.00000 -0.00597 -0.00601 2.27995 A45 2.11702 -0.00033 0.00000 0.00113 0.00108 2.11810 A46 1.88526 0.00004 0.00000 0.00229 0.00223 1.88749 A47 2.26850 0.00068 0.00000 0.00458 0.00460 2.27310 A48 2.12923 -0.00072 0.00000 -0.00681 -0.00679 2.12244 A49 1.90089 -0.00030 0.00000 -0.00169 -0.00176 1.89913 D1 -1.21142 -0.00077 0.00000 0.01670 0.01689 -1.19453 D2 -3.00641 -0.00001 0.00000 0.02365 0.02304 -2.98337 D3 0.66442 -0.00029 0.00000 -0.02635 -0.02701 0.63742 D4 1.66742 -0.00042 0.00000 0.02138 0.02185 1.68927 D5 -0.12757 0.00034 0.00000 0.02834 0.02800 -0.09957 D6 -2.73991 0.00005 0.00000 -0.02166 -0.02205 -2.76196 D7 -0.00894 0.00029 0.00000 0.01262 0.01260 0.00366 D8 2.88382 0.00073 0.00000 0.00858 0.00884 2.89267 D9 -2.88911 -0.00024 0.00000 0.00740 0.00713 -2.88198 D10 0.00366 0.00020 0.00000 0.00336 0.00337 0.00703 D11 -1.23365 0.00064 0.00000 -0.00678 -0.00663 -1.24029 D12 1.02374 0.00042 0.00000 -0.01593 -0.01551 1.00823 D13 2.96826 0.00072 0.00000 -0.01434 -0.01404 2.95422 D14 0.89355 -0.00023 0.00000 -0.02193 -0.02211 0.87144 D15 -3.13224 -0.00046 0.00000 -0.03108 -0.03099 3.11995 D16 -1.18772 -0.00016 0.00000 -0.02950 -0.02952 -1.21724 D17 2.96234 -0.00052 0.00000 -0.02243 -0.02269 2.93965 D18 -1.06346 -0.00074 0.00000 -0.03158 -0.03157 -1.09503 D19 0.88107 -0.00044 0.00000 -0.02999 -0.03010 0.85097 D20 -0.70918 0.00078 0.00000 0.06935 0.06927 -0.63991 D21 -2.91607 0.00059 0.00000 0.07015 0.07045 -2.84562 D22 1.37228 0.00026 0.00000 0.07107 0.07125 1.44354 D23 1.11198 0.00034 0.00000 0.03042 0.02982 1.14180 D24 -1.09491 0.00014 0.00000 0.03122 0.03100 -1.06391 D25 -3.08974 -0.00019 0.00000 0.03214 0.03180 -3.05794 D26 2.93798 0.00060 0.00000 0.02675 0.02616 2.96414 D27 0.73109 0.00040 0.00000 0.02755 0.02734 0.75843 D28 -1.26374 0.00007 0.00000 0.02847 0.02814 -1.23560 D29 1.13588 0.00098 0.00000 0.03246 0.03262 1.16850 D30 -1.75491 0.00037 0.00000 0.03581 0.03565 -1.71926 D31 2.92360 0.00092 0.00000 0.03348 0.03412 2.95772 D32 0.03282 0.00030 0.00000 0.03683 0.03715 0.06997 D33 -0.59183 0.00075 0.00000 -0.02101 -0.02058 -0.61241 D34 2.80057 0.00014 0.00000 -0.01766 -0.01755 2.78302 D35 -0.99294 -0.00107 0.00000 -0.02908 -0.02938 -1.02232 D36 1.24203 -0.00016 0.00000 -0.01609 -0.01614 1.22590 D37 -2.94157 0.00007 0.00000 -0.02171 -0.02189 -2.96346 D38 -3.09576 -0.00099 0.00000 -0.03607 -0.03609 -3.13185 D39 -0.86079 -0.00009 0.00000 -0.02308 -0.02285 -0.88363 D40 1.23880 0.00014 0.00000 -0.02869 -0.02860 1.21020 D41 1.11823 -0.00078 0.00000 -0.02920 -0.02925 1.08898 D42 -2.92998 0.00013 0.00000 -0.01622 -0.01601 -2.94600 D43 -0.83040 0.00036 0.00000 -0.02183 -0.02176 -0.85216 D44 2.66971 0.00044 0.00000 0.07409 0.07402 2.74373 D45 -1.62283 0.00072 0.00000 0.07377 0.07381 -1.54902 D46 0.48080 -0.00015 0.00000 0.06210 0.06251 0.54331 D47 0.96370 0.00018 0.00000 0.03586 0.03596 0.99967 D48 2.95435 0.00045 0.00000 0.03555 0.03576 2.99011 D49 -1.22521 -0.00042 0.00000 0.02387 0.02446 -1.20075 D50 -0.83719 0.00031 0.00000 0.02486 0.02512 -0.81207 D51 1.15346 0.00058 0.00000 0.02455 0.02491 1.17837 D52 -3.02610 -0.00029 0.00000 0.01287 0.01361 -3.01249 D53 -0.00911 -0.00033 0.00000 0.01775 0.01785 0.00874 D54 -1.77260 -0.00016 0.00000 -0.02546 -0.02539 -1.79799 D55 1.82640 -0.00002 0.00000 0.01883 0.01883 1.84523 D56 1.86572 -0.00015 0.00000 -0.01867 -0.01870 1.84701 D57 0.10222 0.00002 0.00000 -0.06188 -0.06195 0.04028 D58 -2.58196 0.00017 0.00000 -0.01759 -0.01772 -2.59968 D59 -1.86984 -0.00001 0.00000 0.02460 0.02470 -1.84514 D60 2.64985 0.00016 0.00000 -0.01861 -0.01854 2.63131 D61 -0.03433 0.00031 0.00000 0.02568 0.02568 -0.00865 D62 -1.86976 -0.00006 0.00000 -0.00198 -0.00178 -1.87154 D63 1.25059 0.00008 0.00000 0.00072 0.00092 1.25151 D64 2.71035 -0.00028 0.00000 0.00960 0.00963 2.71998 D65 -0.45249 -0.00013 0.00000 0.01230 0.01233 -0.44016 D66 0.11022 -0.00030 0.00000 -0.02782 -0.02798 0.08223 D67 -3.05262 -0.00016 0.00000 -0.02513 -0.02528 -3.07790 D68 1.85188 -0.00075 0.00000 0.00462 0.00444 1.85633 D69 -1.28508 -0.00002 0.00000 0.02321 0.02305 -1.26203 D70 -0.05237 -0.00016 0.00000 -0.01518 -0.01504 -0.06740 D71 3.09386 0.00057 0.00000 0.00341 0.00357 3.09742 D72 -2.77285 -0.00032 0.00000 0.02219 0.02208 -2.75076 D73 0.37338 0.00041 0.00000 0.04077 0.04069 0.41407 D74 0.14463 -0.00030 0.00000 -0.08198 -0.08174 0.06289 D75 2.35434 -0.00062 0.00000 -0.09243 -0.09261 2.26173 D76 -1.89800 -0.00063 0.00000 -0.09225 -0.09224 -1.99025 D77 -2.03883 -0.00018 0.00000 -0.08747 -0.08710 -2.12593 D78 0.17088 -0.00050 0.00000 -0.09792 -0.09797 0.07291 D79 2.20172 -0.00051 0.00000 -0.09774 -0.09760 2.10411 D80 2.21543 0.00044 0.00000 -0.08471 -0.08445 2.13098 D81 -1.85804 0.00013 0.00000 -0.09516 -0.09533 -1.95337 D82 0.17280 0.00011 0.00000 -0.09498 -0.09496 0.07784 D83 0.12332 -0.00001 0.00000 -0.00310 -0.00309 0.12024 D84 -3.02236 -0.00066 0.00000 -0.01954 -0.01964 -3.04200 D85 -0.14478 0.00029 0.00000 0.01903 0.01909 -0.12568 D86 3.01601 0.00014 0.00000 0.01644 0.01652 3.03253 Item Value Threshold Converged? Maximum Force 0.004321 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.137454 0.001800 NO RMS Displacement 0.029968 0.001200 NO Predicted change in Energy=-7.530605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609392 -1.183276 0.645407 2 6 0 0.750882 -1.433207 0.813534 3 6 0 -0.048362 1.118937 0.248157 4 6 0 -1.017873 0.128782 0.357304 5 1 0 -1.304283 -2.006903 0.497508 6 1 0 -2.027304 0.310747 -0.004840 7 6 0 1.303815 -1.065728 -1.350056 8 1 0 0.818634 -1.981086 -1.656860 9 6 0 0.899103 0.231951 -1.677235 10 1 0 0.028457 0.511651 -2.251743 11 1 0 -0.320848 2.097319 -0.140620 12 1 0 1.103589 -2.459125 0.889503 13 6 0 1.178258 1.070795 1.132910 14 1 0 1.999454 1.634792 0.682444 15 1 0 0.925429 1.612630 2.053979 16 6 0 1.605134 -0.382924 1.496226 17 1 0 2.667796 -0.554341 1.303093 18 1 0 1.473129 -0.536868 2.575196 19 6 0 2.114347 1.070652 -1.745754 20 6 0 2.780232 -1.043491 -1.224692 21 8 0 3.209578 0.278159 -1.371408 22 8 0 3.555515 -1.938351 -1.015358 23 8 0 2.249956 2.230182 -2.031413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.402654 2.733474 0.000000 4 C 1.404051 2.403425 1.390061 0.000000 5 H 1.087708 2.157012 3.377927 2.159361 0.000000 6 H 2.159953 3.380743 2.152530 1.087754 2.479236 7 C 2.766957 2.263160 3.025793 3.119642 3.331888 8 H 2.824216 2.531325 3.740443 3.446906 3.024689 9 C 3.110160 2.999775 2.321975 2.797283 3.820587 10 H 3.416593 3.701391 2.573751 2.836992 3.959506 11 H 3.385765 3.810989 1.087488 2.146837 4.268372 12 H 2.149808 1.087511 3.813246 3.388377 2.481131 13 C 2.917908 2.560211 1.513176 2.512358 4.004869 14 H 3.840437 3.314927 2.155983 3.387926 4.920450 15 H 3.486666 3.293372 2.110212 2.976060 4.527167 16 C 2.503714 1.516216 2.558772 2.905022 3.478427 17 H 3.401187 2.164864 3.360099 3.865919 4.305382 18 H 2.911842 2.104405 3.236006 3.401063 3.767202 19 C 4.268091 3.831228 2.941993 3.888544 5.117676 20 C 3.873805 2.902500 3.853093 4.278147 4.536232 21 O 4.559372 3.707821 3.734177 4.569694 5.393450 22 O 4.546948 3.386146 4.891974 5.203184 5.090295 23 O 5.195472 4.874563 3.422509 4.560762 6.081196 6 7 8 9 10 6 H 0.000000 7 C 3.847160 0.000000 8 H 4.010116 1.080467 0.000000 9 C 3.371494 1.398144 2.214593 0.000000 10 H 3.052063 2.219843 2.681791 1.079962 0.000000 11 H 2.474322 3.755946 4.497865 2.707225 2.663306 12 H 4.274871 2.645235 2.606470 3.724493 4.455204 13 C 3.485365 3.278050 4.150436 2.945929 3.618088 14 H 4.294209 3.450765 4.465563 2.957502 3.708871 15 H 3.827827 4.347899 5.166868 3.978558 4.533868 16 C 3.991113 2.942505 3.621416 3.308686 4.163346 17 H 4.950053 3.026740 3.770454 3.553714 4.554043 18 H 4.430357 3.964336 4.519339 4.359330 5.146436 19 C 4.556480 2.318978 3.316607 1.478152 2.217982 20 C 5.141439 1.481897 2.216691 2.317368 3.323487 21 O 5.412347 2.332042 3.301860 2.331086 3.308934 22 O 6.103069 2.437960 2.811382 3.493539 4.468926 23 O 5.107463 3.496062 4.463602 2.437862 2.817259 11 12 13 14 15 11 H 0.000000 12 H 4.883786 0.000000 13 C 2.218772 3.539090 0.000000 14 H 2.505028 4.195904 1.093332 0.000000 15 H 2.569902 4.238742 1.098124 1.742163 0.000000 16 C 3.541226 2.220422 1.558051 2.211088 2.180670 17 H 4.248247 2.499201 2.211052 2.371538 2.880180 18 H 4.187237 2.583253 2.179844 2.928419 2.278592 19 C 3.092035 4.519462 3.027040 2.495516 4.018114 20 C 4.544954 3.047125 3.548917 3.379347 4.609226 21 O 4.157896 4.127909 3.320564 2.742839 4.327982 22 O 5.663744 3.148276 4.395608 4.251025 5.380302 23 O 3.194023 5.642296 3.536333 2.789670 4.338914 16 17 18 19 20 16 C 0.000000 17 H 1.093588 0.000000 18 H 1.097861 1.745217 0.000000 19 C 3.589236 3.498911 4.654663 0.000000 20 C 3.036544 2.577131 4.050226 2.276952 0.000000 21 O 3.351805 2.852988 4.388076 1.402752 1.397363 22 O 3.539971 2.842313 4.380932 3.415340 1.202355 23 O 4.437156 4.364297 5.429629 1.201873 3.413053 21 22 23 21 O 0.000000 22 O 2.271422 0.000000 23 O 2.273077 4.484810 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.327541 -0.695670 -0.713304 2 6 0 -1.396441 -1.362896 0.079753 3 6 0 -1.424794 1.370172 0.117416 4 6 0 -2.341826 0.708126 -0.690680 5 1 0 -2.855448 -1.225563 -1.503010 6 1 0 -2.885898 1.253094 -1.458927 7 6 0 0.410905 -0.698730 -1.109483 8 1 0 0.136089 -1.339621 -1.934798 9 6 0 0.422416 0.699332 -1.119256 10 1 0 0.127429 1.342156 -1.935391 11 1 0 -1.302571 2.446488 0.021328 12 1 0 -1.266743 -2.436878 -0.031703 13 6 0 -1.022940 0.769336 1.446781 14 1 0 -0.050365 1.154749 1.764473 15 1 0 -1.739343 1.141008 2.191431 16 6 0 -1.054483 -0.788383 1.440603 17 1 0 -0.123600 -1.214894 1.824634 18 1 0 -1.841076 -1.134311 2.123908 19 6 0 1.491154 1.139700 -0.197947 20 6 0 1.484915 -1.137220 -0.187393 21 8 0 2.036249 -0.000781 0.410236 22 8 0 1.873448 -2.242556 0.082666 23 8 0 1.884471 2.242233 0.074488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958952 0.8561912 0.6599262 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8918346516 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= 215 RedAO= T EigKep= 7.77D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.008667 -0.000072 0.005685 Ang= -1.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679219469 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573794 0.000226620 -0.000489656 2 6 -0.000607538 -0.000136632 0.000733183 3 6 -0.000054474 0.000334705 -0.000032214 4 6 0.000062744 -0.000720199 -0.000284078 5 1 0.000028879 -0.000055184 0.000171982 6 1 0.000034830 -0.000026584 0.000011405 7 6 -0.000231064 0.000347527 -0.000205031 8 1 -0.000022024 0.000032166 0.000163148 9 6 0.000614574 0.000485849 0.000356276 10 1 -0.000067426 -0.000201912 0.000037666 11 1 0.000128517 0.000018178 -0.000055075 12 1 -0.000089298 0.000005856 -0.000047788 13 6 0.000453144 0.000223964 0.000118043 14 1 0.000177942 0.000153112 0.000386004 15 1 -0.000171148 0.000001636 -0.000154602 16 6 -0.000558690 -0.000290780 -0.000310310 17 1 -0.000056737 0.000116010 -0.000578988 18 1 0.000290275 -0.000082531 -0.000001875 19 6 -0.000396992 -0.000826099 0.000271990 20 6 0.000340680 -0.000569362 0.000113373 21 8 -0.000191085 0.000360986 -0.000128654 22 8 -0.000262084 0.000250447 0.000118033 23 8 0.000003183 0.000352228 -0.000192833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826099 RMS 0.000311198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677889 RMS 0.000153159 Search for a saddle point. Step number 27 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 18 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05702 0.00109 0.00216 0.00405 0.00646 Eigenvalues --- 0.01114 0.01148 0.01496 0.01935 0.02162 Eigenvalues --- 0.02467 0.02663 0.02947 0.03123 0.03359 Eigenvalues --- 0.03477 0.03687 0.03808 0.03950 0.04001 Eigenvalues --- 0.04120 0.04398 0.04576 0.04828 0.05902 Eigenvalues --- 0.06149 0.06305 0.06640 0.07627 0.08070 Eigenvalues --- 0.08721 0.09142 0.09590 0.10513 0.10655 Eigenvalues --- 0.11494 0.13807 0.16398 0.17872 0.18831 Eigenvalues --- 0.20316 0.20609 0.22472 0.23492 0.24614 Eigenvalues --- 0.26970 0.31219 0.32173 0.38442 0.38934 Eigenvalues --- 0.39073 0.39089 0.39119 0.39245 0.39326 Eigenvalues --- 0.39461 0.39614 0.39826 0.40977 0.44352 Eigenvalues --- 0.60357 0.63089 0.69115 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.61673 0.56379 0.18037 0.14422 0.14232 D6 D20 D72 D33 D3 1 -0.13165 0.10997 -0.10709 0.10535 -0.10182 RFO step: Lambda0=7.347856244D-07 Lambda=-2.95497053D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940622 RMS(Int)= 0.00074691 Iteration 2 RMS(Cart)= 0.00084411 RMS(Int)= 0.00020954 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00020954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63281 -0.00068 0.00000 -0.00372 -0.00358 2.62923 R2 2.65327 -0.00022 0.00000 -0.00173 -0.00147 2.65180 R3 2.05547 0.00000 0.00000 0.00007 0.00007 2.05554 R4 4.27675 -0.00027 0.00000 0.06116 0.06110 4.33786 R5 2.05510 -0.00004 0.00000 -0.00028 -0.00028 2.05481 R6 2.86523 -0.00036 0.00000 -0.00861 -0.00863 2.85660 R7 2.62683 0.00039 0.00000 0.00543 0.00554 2.63238 R8 4.38790 -0.00031 0.00000 -0.07855 -0.07859 4.30931 R9 2.05505 0.00000 0.00000 -0.00010 -0.00010 2.05495 R10 2.85949 0.00025 0.00000 0.00290 0.00284 2.86233 R11 2.05556 -0.00004 0.00000 -0.00014 -0.00014 2.05542 R12 2.04179 -0.00006 0.00000 -0.00119 -0.00119 2.04060 R13 2.64211 -0.00024 0.00000 -0.00043 -0.00043 2.64168 R14 2.80038 0.00003 0.00000 -0.00370 -0.00366 2.79672 R15 2.04083 -0.00002 0.00000 0.00006 0.00006 2.04089 R16 2.79330 -0.00063 0.00000 0.00251 0.00257 2.79588 R17 2.06610 0.00006 0.00000 0.00084 0.00084 2.06694 R18 2.07515 -0.00009 0.00000 -0.00054 -0.00054 2.07462 R19 2.94429 0.00011 0.00000 0.00257 0.00247 2.94676 R20 2.06658 0.00003 0.00000 0.00001 0.00001 2.06659 R21 2.07466 -0.00003 0.00000 0.00028 0.00028 2.07493 R22 2.65082 -0.00019 0.00000 -0.00964 -0.00978 2.64104 R23 2.27121 0.00038 0.00000 0.00267 0.00267 2.27388 R24 2.64063 0.00020 0.00000 0.01137 0.01123 2.65186 R25 2.27212 -0.00033 0.00000 -0.00247 -0.00247 2.26966 A1 2.06741 0.00004 0.00000 0.00292 0.00274 2.07015 A2 2.09939 -0.00010 0.00000 -0.00377 -0.00373 2.09566 A3 2.08729 0.00008 0.00000 0.00323 0.00332 2.09062 A4 1.66498 -0.00002 0.00000 -0.01427 -0.01399 1.65099 A5 2.08784 -0.00006 0.00000 0.00163 0.00156 2.08940 A6 2.07163 0.00010 0.00000 0.01359 0.01268 2.08431 A7 1.71199 0.00004 0.00000 0.00500 0.00492 1.71690 A8 1.75211 -0.00023 0.00000 -0.03142 -0.03128 1.72083 A9 2.02560 0.00005 0.00000 0.00366 0.00366 2.02926 A10 1.64848 -0.00019 0.00000 0.00796 0.00824 1.65671 A11 2.08766 0.00010 0.00000 0.00011 0.00013 2.08779 A12 2.09071 -0.00001 0.00000 -0.01220 -0.01285 2.07786 A13 1.72083 0.00002 0.00000 -0.00287 -0.00299 1.71784 A14 1.71319 0.00003 0.00000 0.02459 0.02463 1.73782 A15 2.02725 -0.00003 0.00000 -0.00029 -0.00020 2.02705 A16 2.07013 0.00010 0.00000 0.00084 0.00065 2.07078 A17 2.08820 -0.00006 0.00000 -0.00254 -0.00245 2.08574 A18 2.09664 -0.00002 0.00000 0.00147 0.00157 2.09821 A19 1.59499 -0.00014 0.00000 -0.01392 -0.01370 1.58129 A20 1.87937 0.00011 0.00000 -0.01408 -0.01422 1.86515 A21 1.73653 -0.00007 0.00000 -0.00631 -0.00634 1.73020 A22 2.20171 0.00004 0.00000 0.00913 0.00883 2.21054 A23 2.07615 0.00003 0.00000 0.00660 0.00627 2.08242 A24 1.86948 0.00000 0.00000 0.00353 0.00349 1.87297 A25 1.85315 -0.00002 0.00000 0.01755 0.01739 1.87054 A26 1.58402 0.00011 0.00000 0.00538 0.00559 1.58961 A27 1.72861 -0.00010 0.00000 0.01371 0.01372 1.74233 A28 2.21208 -0.00019 0.00000 -0.01320 -0.01335 2.19873 A29 1.87496 0.00016 0.00000 -0.00268 -0.00289 1.87208 A30 2.08424 0.00003 0.00000 -0.00197 -0.00234 2.08190 A31 1.93001 0.00025 0.00000 0.00900 0.00933 1.93935 A32 1.86303 0.00010 0.00000 -0.00832 -0.00792 1.85511 A33 1.96939 -0.00046 0.00000 -0.00288 -0.00404 1.96535 A34 1.83794 -0.00015 0.00000 0.00164 0.00149 1.83943 A35 1.95153 0.00011 0.00000 -0.00797 -0.00745 1.94407 A36 1.90484 0.00017 0.00000 0.00891 0.00908 1.91392 A37 1.96813 0.00043 0.00000 0.00867 0.00751 1.97564 A38 1.93840 -0.00011 0.00000 -0.00592 -0.00548 1.93292 A39 1.85213 -0.00019 0.00000 0.00586 0.00608 1.85821 A40 1.95121 -0.00024 0.00000 -0.00885 -0.00843 1.94278 A41 1.90399 -0.00004 0.00000 0.00413 0.00430 1.90829 A42 1.84255 0.00014 0.00000 -0.00365 -0.00380 1.83876 A43 1.88491 0.00008 0.00000 0.00220 0.00230 1.88721 A44 2.27995 -0.00010 0.00000 -0.00614 -0.00620 2.27374 A45 2.11810 0.00002 0.00000 0.00410 0.00404 2.12214 A46 1.88749 -0.00021 0.00000 -0.00374 -0.00368 1.88382 A47 2.27310 0.00006 0.00000 0.00580 0.00576 2.27886 A48 2.12244 0.00015 0.00000 -0.00216 -0.00220 2.12024 A49 1.89913 -0.00002 0.00000 -0.00009 -0.00020 1.89893 D1 -1.19453 0.00008 0.00000 0.01683 0.01682 -1.17771 D2 -2.98337 0.00005 0.00000 0.01923 0.01916 -2.96421 D3 0.63742 -0.00017 0.00000 -0.02493 -0.02510 0.61231 D4 1.68927 0.00015 0.00000 0.02764 0.02765 1.71693 D5 -0.09957 0.00012 0.00000 0.03004 0.02999 -0.06957 D6 -2.76196 -0.00010 0.00000 -0.01412 -0.01427 -2.77623 D7 0.00366 -0.00006 0.00000 -0.00479 -0.00484 -0.00119 D8 2.89267 0.00001 0.00000 -0.00561 -0.00562 2.88705 D9 -2.88198 -0.00010 0.00000 -0.01447 -0.01458 -2.89655 D10 0.00703 -0.00003 0.00000 -0.01528 -0.01535 -0.00832 D11 -1.24029 0.00004 0.00000 0.01208 0.01205 -1.22824 D12 1.00823 0.00005 0.00000 0.01201 0.01207 1.02030 D13 2.95422 0.00005 0.00000 0.00900 0.00911 2.96333 D14 0.87144 -0.00001 0.00000 0.01156 0.01149 0.88293 D15 3.11995 -0.00001 0.00000 0.01149 0.01151 3.13146 D16 -1.21724 -0.00001 0.00000 0.00848 0.00855 -1.20869 D17 2.93965 -0.00001 0.00000 0.00863 0.00866 2.94831 D18 -1.09503 0.00000 0.00000 0.00856 0.00868 -1.08635 D19 0.85097 0.00000 0.00000 0.00554 0.00571 0.85668 D20 -0.63991 0.00017 0.00000 0.07672 0.07690 -0.56301 D21 -2.84562 0.00025 0.00000 0.08651 0.08671 -2.75891 D22 1.44354 0.00024 0.00000 0.09047 0.09053 1.53407 D23 1.14180 0.00005 0.00000 0.04520 0.04521 1.18701 D24 -1.06391 0.00012 0.00000 0.05499 0.05502 -1.00889 D25 -3.05794 0.00012 0.00000 0.05895 0.05884 -2.99910 D26 2.96414 -0.00001 0.00000 0.03479 0.03480 2.99894 D27 0.75843 0.00006 0.00000 0.04458 0.04461 0.80304 D28 -1.23560 0.00006 0.00000 0.04854 0.04843 -1.18717 D29 1.16850 0.00006 0.00000 0.01566 0.01562 1.18412 D30 -1.71926 -0.00001 0.00000 0.01708 0.01700 -1.70225 D31 2.95772 -0.00002 0.00000 0.01710 0.01710 2.97482 D32 0.06997 -0.00008 0.00000 0.01852 0.01848 0.08844 D33 -0.61241 0.00013 0.00000 -0.01543 -0.01532 -0.62773 D34 2.78302 0.00007 0.00000 -0.01401 -0.01394 2.76908 D35 -1.02232 0.00014 0.00000 0.01419 0.01423 -1.00809 D36 1.22590 -0.00003 0.00000 0.00650 0.00659 1.23249 D37 -2.96346 0.00001 0.00000 0.00700 0.00690 -2.95656 D38 -3.13185 0.00007 0.00000 0.01282 0.01281 -3.11904 D39 -0.88363 -0.00009 0.00000 0.00514 0.00517 -0.87846 D40 1.21020 -0.00006 0.00000 0.00563 0.00548 1.21568 D41 1.08898 0.00009 0.00000 0.00772 0.00753 1.09651 D42 -2.94600 -0.00007 0.00000 0.00004 -0.00010 -2.94610 D43 -0.85216 -0.00003 0.00000 0.00053 0.00020 -0.85196 D44 2.74373 -0.00015 0.00000 0.06169 0.06146 2.80519 D45 -1.54902 -0.00015 0.00000 0.06355 0.06348 -1.48553 D46 0.54331 -0.00014 0.00000 0.06737 0.06711 0.61042 D47 0.99967 0.00005 0.00000 0.04041 0.04030 1.03997 D48 2.99011 0.00006 0.00000 0.04227 0.04232 3.03243 D49 -1.20075 0.00006 0.00000 0.04609 0.04595 -1.15480 D50 -0.81207 0.00002 0.00000 0.03048 0.03037 -0.78170 D51 1.17837 0.00003 0.00000 0.03234 0.03239 1.21076 D52 -3.01249 0.00004 0.00000 0.03616 0.03602 -2.97647 D53 0.00874 0.00009 0.00000 -0.01501 -0.01508 -0.00633 D54 -1.79799 0.00005 0.00000 -0.03060 -0.03047 -1.82846 D55 1.84523 0.00003 0.00000 0.00636 0.00628 1.85151 D56 1.84701 0.00001 0.00000 -0.04080 -0.04095 1.80606 D57 0.04028 -0.00003 0.00000 -0.05639 -0.05635 -0.01607 D58 -2.59968 -0.00005 0.00000 -0.01943 -0.01960 -2.61928 D59 -1.84514 0.00013 0.00000 -0.00356 -0.00355 -1.84869 D60 2.63131 0.00009 0.00000 -0.01915 -0.01894 2.61237 D61 -0.00865 0.00007 0.00000 0.01782 0.01781 0.00916 D62 -1.87154 -0.00016 0.00000 0.00557 0.00571 -1.86583 D63 1.25151 -0.00018 0.00000 -0.00100 -0.00090 1.25061 D64 2.71998 0.00004 0.00000 0.02390 0.02395 2.74393 D65 -0.44016 0.00002 0.00000 0.01733 0.01734 -0.42282 D66 0.08223 -0.00007 0.00000 -0.01121 -0.01125 0.07098 D67 -3.07790 -0.00009 0.00000 -0.01778 -0.01786 -3.09576 D68 1.85633 -0.00008 0.00000 0.00434 0.00422 1.86055 D69 -1.26203 -0.00008 0.00000 -0.00416 -0.00426 -1.26630 D70 -0.06740 -0.00007 0.00000 -0.01935 -0.01932 -0.08672 D71 3.09742 -0.00007 0.00000 -0.02785 -0.02780 3.06962 D72 -2.75076 0.00000 0.00000 0.01821 0.01825 -2.73251 D73 0.41407 0.00000 0.00000 0.00970 0.00976 0.42382 D74 0.06289 -0.00015 0.00000 -0.09316 -0.09321 -0.03032 D75 2.26173 -0.00015 0.00000 -0.10136 -0.10142 2.16031 D76 -1.99025 -0.00015 0.00000 -0.10845 -0.10834 -2.09859 D77 -2.12593 -0.00020 0.00000 -0.09658 -0.09659 -2.22252 D78 0.07291 -0.00020 0.00000 -0.10478 -0.10480 -0.03190 D79 2.10411 -0.00020 0.00000 -0.11187 -0.11172 1.99239 D80 2.13098 -0.00019 0.00000 -0.09943 -0.09962 2.03136 D81 -1.95337 -0.00019 0.00000 -0.10763 -0.10783 -2.06120 D82 0.07784 -0.00019 0.00000 -0.11472 -0.11475 -0.03691 D83 0.12024 0.00002 0.00000 0.01228 0.01224 0.13247 D84 -3.04200 0.00002 0.00000 0.01968 0.01968 -3.02233 D85 -0.12568 0.00004 0.00000 -0.00101 -0.00096 -0.12665 D86 3.03253 0.00006 0.00000 0.00478 0.00482 3.03735 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.171268 0.001800 NO RMS Displacement 0.029375 0.001200 NO Predicted change in Energy=-1.732993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612766 -1.181276 0.655038 2 6 0 0.742788 -1.435326 0.838688 3 6 0 -0.040610 1.114727 0.225092 4 6 0 -1.014809 0.125676 0.339744 5 1 0 -1.309533 -2.006666 0.526850 6 1 0 -2.019591 0.300546 -0.038256 7 6 0 1.298889 -1.062365 -1.356977 8 1 0 0.797862 -1.972827 -1.650368 9 6 0 0.901989 0.243393 -1.659704 10 1 0 0.039458 0.524622 -2.245652 11 1 0 -0.310367 2.091781 -0.168743 12 1 0 1.092814 -2.461710 0.918502 13 6 0 1.159653 1.075449 1.148173 14 1 0 1.984353 1.672044 0.747809 15 1 0 0.854242 1.583517 2.072209 16 6 0 1.616636 -0.379034 1.475650 17 1 0 2.666635 -0.534533 1.212462 18 1 0 1.561545 -0.541972 2.560103 19 6 0 2.127638 1.068770 -1.733863 20 6 0 2.773209 -1.055851 -1.228055 21 8 0 3.213008 0.269812 -1.363915 22 8 0 3.542987 -1.953730 -1.018823 23 8 0 2.269215 2.226247 -2.030678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391329 0.000000 3 C 2.404963 2.737331 0.000000 4 C 1.403273 2.403085 1.392993 0.000000 5 H 1.087743 2.153066 3.382945 2.160730 0.000000 6 H 2.157686 3.378316 2.156064 1.087681 2.479265 7 C 2.777908 2.295495 3.006149 3.105399 3.353264 8 H 2.816260 2.547026 3.708555 3.413215 3.030270 9 C 3.111623 3.014201 2.280389 2.772321 3.838570 10 H 3.427753 3.721454 2.541498 2.820445 3.989231 11 H 3.388652 3.816351 1.087432 2.149503 4.275448 12 H 2.148936 1.087361 3.815281 3.386975 2.476232 13 C 2.911608 2.563893 1.514679 2.506773 3.997794 14 H 3.859413 3.347460 2.164326 3.398932 4.942814 15 H 3.435777 3.263037 2.105318 2.935998 4.467602 16 C 2.507435 1.511650 2.557671 2.910244 3.480212 17 H 3.388727 2.156924 3.320261 3.840644 4.295015 18 H 2.960677 2.105163 3.280827 3.466028 3.810844 19 C 4.275438 3.847899 2.922485 3.881268 5.136465 20 C 3.876416 2.921992 3.839352 4.266507 4.544505 21 O 4.562716 3.723029 3.718180 4.560446 5.404695 22 O 4.546293 3.400031 4.879029 5.190678 5.093021 23 O 5.208656 4.895953 3.414567 4.562468 6.104584 6 7 8 9 10 6 H 0.000000 7 C 3.822154 0.000000 8 H 3.962975 1.079837 0.000000 9 C 3.341855 1.397919 2.218685 0.000000 10 H 3.026961 2.212337 2.677086 1.079993 0.000000 11 H 2.479314 3.735002 4.465917 2.666328 2.625246 12 H 4.269954 2.679261 2.631557 3.741810 4.476562 13 C 3.480759 3.296272 4.153878 2.939877 3.616116 14 H 4.304703 3.518093 4.521515 3.001444 3.749667 15 H 3.789326 4.354047 5.148625 3.965524 4.519851 16 C 3.996985 2.931157 3.603131 3.275451 4.141518 17 H 4.921622 2.958268 3.709015 3.459549 4.470170 18 H 4.503981 3.960216 4.512053 4.342647 5.152635 19 C 4.545851 2.317456 3.320631 1.479514 2.217773 20 C 5.121168 1.479960 2.218375 2.318581 3.317648 21 O 5.398001 2.332079 3.308234 2.330021 3.303605 22 O 6.081574 2.438207 2.816900 3.494702 4.463412 23 O 5.106068 3.494334 4.465617 2.436932 2.813105 11 12 13 14 15 11 H 0.000000 12 H 4.887259 0.000000 13 C 2.219945 3.545237 0.000000 14 H 2.506389 4.232245 1.093776 0.000000 15 H 2.576143 4.213291 1.097840 1.743280 0.000000 16 C 3.538686 2.218636 1.559357 2.207236 2.188318 17 H 4.203307 2.505461 2.206166 2.355927 2.917203 18 H 4.229339 2.569038 2.184288 2.892239 2.292602 19 C 3.072461 4.535437 3.040258 2.557961 4.046318 20 C 4.531905 3.067225 3.576654 3.459442 4.641168 21 O 4.142726 4.143171 3.343038 2.816954 4.369960 22 O 5.651294 3.164589 4.421773 4.323952 5.412573 23 O 3.184199 5.662024 3.558167 2.847503 4.387360 16 17 18 19 20 16 C 0.000000 17 H 1.093593 0.000000 18 H 1.098008 1.742818 0.000000 19 C 3.557841 3.397341 4.620941 0.000000 20 C 3.017575 2.497849 4.010279 2.277415 0.000000 21 O 3.321526 2.753763 4.334079 1.397578 1.403304 22 O 3.523193 2.785811 4.327572 3.413210 1.201051 23 O 4.416750 4.277593 5.407319 1.203285 3.416194 21 22 23 21 O 0.000000 22 O 2.274227 0.000000 23 O 2.272214 4.485371 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.337487 -0.694216 -0.700179 2 6 0 -1.419291 -1.364305 0.102126 3 6 0 -1.403313 1.372977 0.098495 4 6 0 -2.329211 0.709030 -0.702952 5 1 0 -2.881000 -1.232856 -1.473254 6 1 0 -2.861372 1.246305 -1.484739 7 6 0 0.409453 -0.696110 -1.113812 8 1 0 0.112533 -1.334491 -1.932564 9 6 0 0.413841 0.701772 -1.104670 10 1 0 0.131567 1.342521 -1.926951 11 1 0 -1.275228 2.447801 -0.005702 12 1 0 -1.295189 -2.439416 -0.003172 13 6 0 -1.043128 0.785643 1.447404 14 1 0 -0.094831 1.190102 1.812770 15 1 0 -1.804048 1.144610 2.152667 16 6 0 -1.030398 -0.773635 1.438148 17 1 0 -0.064184 -1.165208 1.768369 18 1 0 -1.760445 -1.147525 2.168120 19 6 0 1.494808 1.131445 -0.190421 20 6 0 1.479294 -1.145912 -0.195442 21 8 0 2.034393 -0.008773 0.411223 22 8 0 1.862845 -2.251465 0.075044 23 8 0 1.900859 2.233742 0.070268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1965206 0.8571136 0.6599186 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1386510991 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= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001483 -0.000588 0.001754 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679233335 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063212 -0.000179266 0.000526285 2 6 -0.000893518 0.000540310 -0.001367762 3 6 -0.000422027 -0.000497289 -0.000106838 4 6 0.000268268 0.000270336 -0.000280867 5 1 -0.000132535 0.000202352 -0.000216697 6 1 -0.000023140 0.000220463 0.000065356 7 6 0.001347086 -0.000364449 0.000604472 8 1 -0.000044272 0.000096443 -0.000497976 9 6 -0.000967846 -0.000674217 -0.000138700 10 1 0.000061780 0.000433505 -0.000163534 11 1 -0.000085589 -0.000034992 -0.000098710 12 1 0.000076032 0.000028951 0.000222936 13 6 -0.000143999 -0.000881032 -0.000601336 14 1 -0.000347730 0.000049517 -0.000436581 15 1 0.000177173 -0.000582741 0.000443891 16 6 0.001671169 0.001162462 0.001462418 17 1 -0.000034054 -0.000322857 0.000582109 18 1 -0.000036685 0.000300646 0.000122326 19 6 -0.000184405 0.002112164 -0.000836569 20 6 -0.001614029 0.001763284 -0.000273258 21 8 0.000455209 -0.001260839 0.000049465 22 8 0.000960688 -0.000886432 0.000073608 23 8 -0.000150786 -0.001496317 0.000865963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112164 RMS 0.000709694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001670788 RMS 0.000334495 Search for a saddle point. Step number 28 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 13 14 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05715 0.00136 0.00175 0.00371 0.00766 Eigenvalues --- 0.01112 0.01218 0.01473 0.01925 0.02141 Eigenvalues --- 0.02429 0.02649 0.02987 0.03107 0.03381 Eigenvalues --- 0.03498 0.03611 0.03817 0.03982 0.04030 Eigenvalues --- 0.04104 0.04387 0.04606 0.04814 0.05858 Eigenvalues --- 0.06172 0.06307 0.06674 0.07660 0.08059 Eigenvalues --- 0.08720 0.09159 0.09682 0.10561 0.10657 Eigenvalues --- 0.11690 0.13836 0.16411 0.18215 0.18858 Eigenvalues --- 0.20333 0.20792 0.22463 0.23530 0.24671 Eigenvalues --- 0.26976 0.31400 0.32287 0.38444 0.38939 Eigenvalues --- 0.39074 0.39091 0.39120 0.39246 0.39329 Eigenvalues --- 0.39470 0.39615 0.39825 0.41038 0.44415 Eigenvalues --- 0.60455 0.63090 0.69180 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.61696 0.56301 0.17692 0.14437 0.13973 D6 D20 D33 D72 D3 1 -0.13245 0.11081 0.10814 -0.10270 -0.10180 RFO step: Lambda0=4.348544770D-08 Lambda=-1.59774853D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00794200 RMS(Int)= 0.00005946 Iteration 2 RMS(Cart)= 0.00006184 RMS(Int)= 0.00002243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00017 0.00000 0.00111 0.00114 2.63037 R2 2.65180 -0.00025 0.00000 0.00117 0.00120 2.65300 R3 2.05554 -0.00004 0.00000 -0.00010 -0.00010 2.05544 R4 4.33786 0.00043 0.00000 -0.01353 -0.01355 4.32431 R5 2.05481 0.00001 0.00000 0.00022 0.00022 2.05504 R6 2.85660 0.00141 0.00000 0.00744 0.00745 2.86405 R7 2.63238 -0.00092 0.00000 -0.00333 -0.00333 2.62905 R8 4.30931 -0.00021 0.00000 0.02022 0.02021 4.32952 R9 2.05495 0.00003 0.00000 -0.00002 -0.00002 2.05493 R10 2.86233 0.00011 0.00000 -0.00042 -0.00042 2.86191 R11 2.05542 0.00003 0.00000 0.00006 0.00006 2.05548 R12 2.04060 0.00008 0.00000 0.00061 0.00061 2.04121 R13 2.64168 0.00017 0.00000 0.00036 0.00035 2.64203 R14 2.79672 -0.00068 0.00000 -0.00115 -0.00114 2.79558 R15 2.04089 0.00015 0.00000 0.00017 0.00017 2.04106 R16 2.79588 0.00018 0.00000 -0.00099 -0.00099 2.79489 R17 2.06694 -0.00007 0.00000 -0.00040 -0.00040 2.06654 R18 2.07462 0.00005 0.00000 0.00020 0.00020 2.07482 R19 2.94676 -0.00070 0.00000 -0.00274 -0.00274 2.94402 R20 2.06659 -0.00012 0.00000 -0.00035 -0.00035 2.06624 R21 2.07493 0.00008 0.00000 -0.00011 -0.00011 2.07483 R22 2.64104 0.00063 0.00000 0.00723 0.00721 2.64825 R23 2.27388 -0.00167 0.00000 -0.00307 -0.00307 2.27081 R24 2.65186 -0.00075 0.00000 -0.00749 -0.00750 2.64436 R25 2.26966 0.00129 0.00000 0.00263 0.00263 2.27229 A1 2.07015 0.00008 0.00000 -0.00041 -0.00042 2.06973 A2 2.09566 0.00024 0.00000 0.00180 0.00179 2.09744 A3 2.09062 -0.00032 0.00000 -0.00277 -0.00277 2.08785 A4 1.65099 -0.00019 0.00000 0.00429 0.00430 1.65529 A5 2.08940 -0.00003 0.00000 -0.00134 -0.00135 2.08805 A6 2.08431 0.00028 0.00000 -0.00105 -0.00114 2.08317 A7 1.71690 0.00002 0.00000 0.00028 0.00027 1.71717 A8 1.72083 0.00037 0.00000 0.00938 0.00940 1.73023 A9 2.02926 -0.00033 0.00000 -0.00347 -0.00349 2.02577 A10 1.65671 0.00011 0.00000 -0.00334 -0.00332 1.65339 A11 2.08779 -0.00013 0.00000 0.00044 0.00044 2.08823 A12 2.07786 0.00007 0.00000 0.00403 0.00397 2.08183 A13 1.71784 -0.00006 0.00000 -0.00019 -0.00021 1.71762 A14 1.73782 -0.00002 0.00000 -0.00585 -0.00583 1.73199 A15 2.02705 0.00004 0.00000 -0.00025 -0.00025 2.02680 A16 2.07078 -0.00016 0.00000 -0.00178 -0.00180 2.06898 A17 2.08574 0.00031 0.00000 0.00257 0.00257 2.08831 A18 2.09821 -0.00013 0.00000 -0.00020 -0.00019 2.09802 A19 1.58129 0.00039 0.00000 0.00900 0.00903 1.59031 A20 1.86515 -0.00027 0.00000 0.00079 0.00078 1.86592 A21 1.73020 0.00002 0.00000 0.00484 0.00483 1.73503 A22 2.21054 -0.00027 0.00000 -0.00560 -0.00563 2.20491 A23 2.08242 -0.00001 0.00000 -0.00137 -0.00145 2.08098 A24 1.87297 0.00019 0.00000 -0.00065 -0.00066 1.87231 A25 1.87054 0.00003 0.00000 -0.00250 -0.00251 1.86803 A26 1.58961 -0.00014 0.00000 -0.00312 -0.00311 1.58650 A27 1.74233 0.00002 0.00000 -0.00711 -0.00711 1.73521 A28 2.19873 0.00035 0.00000 0.00723 0.00723 2.20597 A29 1.87208 -0.00023 0.00000 0.00071 0.00068 1.87275 A30 2.08190 -0.00006 0.00000 -0.00146 -0.00151 2.08039 A31 1.93935 -0.00062 0.00000 -0.00614 -0.00616 1.93319 A32 1.85511 0.00004 0.00000 0.00282 0.00287 1.85797 A33 1.96535 0.00096 0.00000 0.00546 0.00540 1.97075 A34 1.83943 0.00032 0.00000 0.00089 0.00089 1.84033 A35 1.94407 0.00000 0.00000 0.00541 0.00547 1.94955 A36 1.91392 -0.00076 0.00000 -0.00908 -0.00910 1.90482 A37 1.97564 -0.00122 0.00000 -0.00702 -0.00708 1.96856 A38 1.93292 0.00018 0.00000 0.00091 0.00096 1.93389 A39 1.85821 0.00068 0.00000 0.00042 0.00039 1.85860 A40 1.94278 0.00068 0.00000 0.00738 0.00741 1.95019 A41 1.90829 0.00007 0.00000 -0.00222 -0.00224 1.90605 A42 1.83876 -0.00032 0.00000 0.00068 0.00067 1.83943 A43 1.88721 -0.00022 0.00000 -0.00167 -0.00167 1.88554 A44 2.27374 0.00022 0.00000 0.00363 0.00363 2.27737 A45 2.12214 0.00000 0.00000 -0.00204 -0.00204 2.12009 A46 1.88382 0.00026 0.00000 0.00273 0.00274 1.88655 A47 2.27886 0.00005 0.00000 -0.00284 -0.00284 2.27601 A48 2.12024 -0.00031 0.00000 0.00019 0.00018 2.12043 A49 1.89893 0.00001 0.00000 -0.00002 -0.00005 1.89889 D1 -1.17771 -0.00018 0.00000 -0.00392 -0.00393 -1.18164 D2 -2.96421 -0.00009 0.00000 -0.00655 -0.00655 -2.97076 D3 0.61231 0.00020 0.00000 0.00936 0.00937 0.62169 D4 1.71693 -0.00021 0.00000 -0.01059 -0.01061 1.70632 D5 -0.06957 -0.00012 0.00000 -0.01322 -0.01323 -0.08280 D6 -2.77623 0.00016 0.00000 0.00269 0.00269 -2.77354 D7 -0.00119 0.00006 0.00000 -0.00158 -0.00159 -0.00277 D8 2.88705 0.00014 0.00000 0.00094 0.00093 2.88798 D9 -2.89655 0.00002 0.00000 0.00440 0.00440 -2.89216 D10 -0.00832 0.00010 0.00000 0.00693 0.00691 -0.00141 D11 -1.22824 0.00015 0.00000 -0.00197 -0.00196 -1.23020 D12 1.02030 -0.00005 0.00000 -0.00421 -0.00420 1.01610 D13 2.96333 0.00008 0.00000 -0.00280 -0.00280 2.96053 D14 0.88293 0.00008 0.00000 -0.00235 -0.00235 0.88058 D15 3.13146 -0.00012 0.00000 -0.00459 -0.00459 3.12688 D16 -1.20869 0.00001 0.00000 -0.00319 -0.00319 -1.21188 D17 2.94831 -0.00017 0.00000 -0.00357 -0.00355 2.94475 D18 -1.08635 -0.00037 0.00000 -0.00581 -0.00579 -1.09214 D19 0.85668 -0.00023 0.00000 -0.00440 -0.00440 0.85229 D20 -0.56301 -0.00010 0.00000 -0.01952 -0.01949 -0.58250 D21 -2.75891 -0.00020 0.00000 -0.02466 -0.02466 -2.78357 D22 1.53407 -0.00028 0.00000 -0.02614 -0.02614 1.50793 D23 1.18701 -0.00003 0.00000 -0.00910 -0.00906 1.17795 D24 -1.00889 -0.00013 0.00000 -0.01424 -0.01423 -1.02312 D25 -2.99910 -0.00021 0.00000 -0.01572 -0.01571 -3.01481 D26 2.99894 0.00011 0.00000 -0.00463 -0.00461 2.99433 D27 0.80304 0.00000 0.00000 -0.00977 -0.00978 0.79326 D28 -1.18717 -0.00007 0.00000 -0.01125 -0.01126 -1.19843 D29 1.18412 0.00019 0.00000 -0.00175 -0.00177 1.18236 D30 -1.70225 0.00004 0.00000 -0.00470 -0.00470 -1.70696 D31 2.97482 0.00016 0.00000 -0.00389 -0.00392 2.97090 D32 0.08844 0.00001 0.00000 -0.00684 -0.00686 0.08158 D33 -0.62773 0.00013 0.00000 0.00615 0.00613 -0.62160 D34 2.76908 -0.00001 0.00000 0.00320 0.00319 2.77228 D35 -1.00809 -0.00024 0.00000 -0.00672 -0.00672 -1.01482 D36 1.23249 0.00009 0.00000 -0.00085 -0.00085 1.23164 D37 -2.95656 -0.00001 0.00000 -0.00386 -0.00387 -2.96043 D38 -3.11904 -0.00013 0.00000 -0.00638 -0.00640 -3.12544 D39 -0.87846 0.00020 0.00000 -0.00051 -0.00052 -0.87898 D40 1.21568 0.00011 0.00000 -0.00353 -0.00354 1.21213 D41 1.09651 -0.00015 0.00000 -0.00455 -0.00458 1.09193 D42 -2.94610 0.00018 0.00000 0.00132 0.00130 -2.94480 D43 -0.85196 0.00009 0.00000 -0.00170 -0.00172 -0.85368 D44 2.80519 0.00021 0.00000 -0.00942 -0.00946 2.79573 D45 -1.48553 0.00030 0.00000 -0.00984 -0.00987 -1.49540 D46 0.61042 -0.00005 0.00000 -0.01600 -0.01606 0.59437 D47 1.03997 0.00008 0.00000 -0.00311 -0.00314 1.03683 D48 3.03243 0.00017 0.00000 -0.00353 -0.00355 3.02888 D49 -1.15480 -0.00018 0.00000 -0.00969 -0.00974 -1.16454 D50 -0.78170 0.00014 0.00000 0.00040 0.00037 -0.78133 D51 1.21076 0.00023 0.00000 -0.00002 -0.00003 1.21072 D52 -2.97647 -0.00012 0.00000 -0.00618 -0.00622 -2.98269 D53 -0.00633 -0.00009 0.00000 0.00509 0.00508 -0.00126 D54 -1.82846 -0.00010 0.00000 0.00767 0.00768 -1.82078 D55 1.85151 -0.00015 0.00000 -0.00366 -0.00369 1.84782 D56 1.80606 0.00007 0.00000 0.01505 0.01502 1.82108 D57 -0.01607 0.00006 0.00000 0.01763 0.01763 0.00156 D58 -2.61928 0.00001 0.00000 0.00630 0.00626 -2.61302 D59 -1.84869 -0.00007 0.00000 -0.00040 -0.00039 -1.84908 D60 2.61237 -0.00009 0.00000 0.00218 0.00221 2.61458 D61 0.00916 -0.00013 0.00000 -0.00915 -0.00916 0.00000 D62 -1.86583 0.00031 0.00000 0.00128 0.00129 -1.86455 D63 1.25061 0.00033 0.00000 0.00519 0.00520 1.25581 D64 2.74393 -0.00015 0.00000 -0.01174 -0.01175 2.73218 D65 -0.42282 -0.00014 0.00000 -0.00783 -0.00783 -0.43065 D66 0.07098 0.00008 0.00000 0.00386 0.00385 0.07484 D67 -3.09576 0.00009 0.00000 0.00777 0.00777 -3.08799 D68 1.86055 0.00017 0.00000 0.00665 0.00663 1.86719 D69 -1.26630 0.00024 0.00000 0.01266 0.01265 -1.25365 D70 -0.08672 0.00020 0.00000 0.01203 0.01202 -0.07470 D71 3.06962 0.00028 0.00000 0.01803 0.01803 3.08765 D72 -2.73251 0.00000 0.00000 -0.00152 -0.00151 -2.73402 D73 0.42382 0.00008 0.00000 0.00449 0.00450 0.42833 D74 -0.03032 0.00018 0.00000 0.02231 0.02230 -0.00802 D75 2.16031 0.00000 0.00000 0.02396 0.02396 2.18427 D76 -2.09859 0.00004 0.00000 0.02772 0.02773 -2.07086 D77 -2.22252 0.00025 0.00000 0.02196 0.02193 -2.20060 D78 -0.03190 0.00008 0.00000 0.02361 0.02359 -0.00830 D79 1.99239 0.00012 0.00000 0.02738 0.02736 2.01975 D80 2.03136 0.00032 0.00000 0.02324 0.02321 2.05457 D81 -2.06120 0.00015 0.00000 0.02489 0.02487 -2.03632 D82 -0.03691 0.00019 0.00000 0.02866 0.02864 -0.00827 D83 0.13247 -0.00015 0.00000 -0.00966 -0.00966 0.12281 D84 -3.02233 -0.00022 0.00000 -0.01498 -0.01497 -3.03730 D85 -0.12665 0.00004 0.00000 0.00379 0.00380 -0.12285 D86 3.03735 0.00002 0.00000 0.00036 0.00036 3.03771 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.050723 0.001800 NO RMS Displacement 0.007944 0.001200 NO Predicted change in Energy=-8.098489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612123 -1.179900 0.653330 2 6 0 0.744778 -1.432653 0.833336 3 6 0 -0.042857 1.115612 0.229546 4 6 0 -1.016254 0.127961 0.341669 5 1 0 -1.308659 -2.004380 0.518628 6 1 0 -2.021824 0.305581 -0.033036 7 6 0 1.301584 -1.066004 -1.355721 8 1 0 0.804922 -1.976787 -1.656638 9 6 0 0.900383 0.237195 -1.664590 10 1 0 0.036013 0.520563 -2.246954 11 1 0 -0.311064 2.092875 -0.164797 12 1 0 1.094231 -2.459124 0.916103 13 6 0 1.163715 1.073612 1.143874 14 1 0 1.983941 1.667382 0.730897 15 1 0 0.870042 1.584988 2.070015 16 6 0 1.617245 -0.377611 1.483492 17 1 0 2.670547 -0.540302 1.239303 18 1 0 1.541658 -0.535367 2.567419 19 6 0 2.121675 1.068426 -1.734710 20 6 0 2.775675 -1.054083 -1.231610 21 8 0 3.212769 0.267966 -1.370450 22 8 0 3.547869 -1.952673 -1.026376 23 8 0 2.260979 2.228015 -2.017446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391930 0.000000 3 C 2.402713 2.734701 0.000000 4 C 1.403906 2.403848 1.391232 0.000000 5 H 1.087692 2.154650 3.379374 2.159558 0.000000 6 H 2.159863 3.380259 2.154393 1.087715 2.479689 7 C 2.776965 2.288326 3.013311 3.111118 3.347701 8 H 2.824712 2.549445 3.720128 3.426350 3.033112 9 C 3.109434 3.008694 2.291084 2.776779 3.830269 10 H 3.423931 3.715588 2.548206 2.821767 3.978935 11 H 3.386890 3.813191 1.087421 2.148183 4.271974 12 H 2.148746 1.087478 3.813537 3.387791 2.477631 13 C 2.910765 2.559943 1.514456 2.507998 3.997199 14 H 3.853904 3.340095 2.159563 3.394478 4.936406 15 H 3.442153 3.263622 2.107374 2.944184 4.476282 16 C 2.510561 1.515591 2.560866 2.914563 3.483999 17 H 3.395346 2.160945 3.335299 3.852897 4.300810 18 H 2.952614 2.108834 3.271402 3.454978 3.805239 19 C 4.269819 3.840065 2.923307 3.878456 5.127070 20 C 3.878918 2.920935 3.845345 4.272137 4.544027 21 O 4.563092 3.720183 3.725264 4.564602 5.401433 22 O 4.552375 3.403860 4.887230 5.199211 5.096623 23 O 5.196310 4.881221 3.405007 4.551473 6.089922 6 7 8 9 10 6 H 0.000000 7 C 3.830899 0.000000 8 H 3.979420 1.080162 0.000000 9 C 3.347527 1.398102 2.216053 0.000000 10 H 3.030238 2.216565 2.678890 1.080084 0.000000 11 H 2.477596 3.741317 4.475842 2.675917 2.632110 12 H 4.272500 2.673006 2.633505 3.737337 4.472504 13 C 3.481759 3.293166 4.156505 2.942177 3.615977 14 H 4.299331 3.505850 4.513355 2.992973 3.738611 15 H 3.797709 4.353120 5.155427 3.970483 4.523806 16 C 4.001179 2.938479 3.616303 3.286685 4.150089 17 H 4.934846 2.980700 3.732361 3.488635 4.496687 18 H 4.490875 3.966136 4.523619 4.349480 5.153653 19 C 4.543810 2.317751 3.318622 1.478991 2.216423 20 C 5.128476 1.479355 2.217183 2.317669 3.319064 21 O 5.402875 2.330734 3.304323 2.331222 3.305124 22 O 6.091626 2.437302 2.814528 3.494570 4.465405 23 O 5.096669 3.494121 4.464375 2.437026 2.813990 11 12 13 14 15 11 H 0.000000 12 H 4.885068 0.000000 13 C 2.219570 3.540753 0.000000 14 H 2.500072 4.225392 1.093565 0.000000 15 H 2.578244 4.211486 1.097946 1.743788 0.000000 16 C 3.540979 2.219948 1.557908 2.209720 2.180394 17 H 4.218426 2.504218 2.210060 2.367229 2.906675 18 H 4.219625 2.574466 2.181315 2.901815 2.279120 19 C 3.071211 4.530569 3.033803 2.541050 4.038484 20 C 4.535349 3.068235 3.573293 3.447411 4.636471 21 O 4.147444 4.141685 3.342083 2.807854 4.365744 22 O 5.656866 3.170182 4.421829 4.317252 5.410493 23 O 3.172692 5.651220 3.539856 2.818589 4.365263 16 17 18 19 20 16 C 0.000000 17 H 1.093408 0.000000 18 H 1.097951 1.743074 0.000000 19 C 3.564028 3.425496 4.627838 0.000000 20 C 3.028424 2.525952 4.027962 2.277250 0.000000 21 O 3.332785 2.785340 4.352559 1.401395 1.399336 22 O 3.536603 2.810299 4.353044 3.415085 1.202442 23 O 4.411377 4.293919 5.401360 1.201663 3.413886 21 22 23 21 O 0.000000 22 O 2.271985 0.000000 23 O 2.272950 4.485137 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.330490 -0.709042 -0.701903 2 6 0 -1.405361 -1.370469 0.100668 3 6 0 -1.416877 1.364206 0.098088 4 6 0 -2.335215 0.694854 -0.704502 5 1 0 -2.865331 -1.249951 -1.479358 6 1 0 -2.872452 1.229723 -1.484512 7 6 0 0.416164 -0.699332 -1.110967 8 1 0 0.132357 -1.340514 -1.932605 9 6 0 0.411578 0.698762 -1.111460 10 1 0 0.122532 1.338358 -1.932406 11 1 0 -1.294193 2.439587 -0.006741 12 1 0 -1.276374 -2.445446 -0.001297 13 6 0 -1.044209 0.778519 1.444069 14 1 0 -0.094928 1.191086 1.796968 15 1 0 -1.800069 1.132627 2.157350 16 6 0 -1.031146 -0.779334 1.445114 17 1 0 -0.072560 -1.176028 1.790495 18 1 0 -1.774718 -1.146339 2.164771 19 6 0 1.483343 1.142439 -0.193918 20 6 0 1.491226 -1.134797 -0.192761 21 8 0 2.037601 0.004765 0.408083 22 8 0 1.886026 -2.237936 0.077581 23 8 0 1.871579 2.247178 0.075932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959271 0.8568073 0.6601234 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0223986911 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= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000454 0.000333 -0.003807 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679305311 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102914 0.000330232 -0.000069149 2 6 0.000099734 0.000315348 0.000170968 3 6 0.000042566 -0.000079148 0.000022963 4 6 0.000111015 -0.000579770 0.000114816 5 1 0.000025550 -0.000025837 0.000020005 6 1 0.000003540 -0.000008757 0.000030523 7 6 -0.000297275 0.000062926 0.000062740 8 1 0.000005949 -0.000011358 0.000050687 9 6 -0.000136984 0.000062847 -0.000067925 10 1 -0.000008154 -0.000046098 -0.000046952 11 1 0.000022490 0.000020255 -0.000028220 12 1 -0.000027256 -0.000001580 -0.000039645 13 6 0.000176342 0.000279706 -0.000031752 14 1 0.000074097 -0.000047357 -0.000011795 15 1 -0.000046448 0.000138193 -0.000090933 16 6 -0.000441408 -0.000478403 -0.000202114 17 1 0.000051628 0.000009741 -0.000039943 18 1 -0.000066050 -0.000050948 -0.000057513 19 6 0.000351577 -0.000702530 0.000350093 20 6 0.000416838 -0.000418284 0.000091401 21 8 -0.000278022 0.000391609 -0.000081592 22 8 -0.000260915 0.000216741 -0.000028738 23 8 0.000078270 0.000622473 -0.000117924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702530 RMS 0.000217202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000637119 RMS 0.000102005 Search for a saddle point. Step number 29 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 14 18 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05599 -0.00031 0.00161 0.00473 0.00736 Eigenvalues --- 0.01111 0.01201 0.01453 0.01921 0.02130 Eigenvalues --- 0.02425 0.02637 0.02987 0.03127 0.03370 Eigenvalues --- 0.03425 0.03602 0.03817 0.03980 0.04045 Eigenvalues --- 0.04081 0.04364 0.04607 0.04815 0.05834 Eigenvalues --- 0.06156 0.06313 0.06697 0.07664 0.08093 Eigenvalues --- 0.08869 0.09170 0.09681 0.10560 0.10664 Eigenvalues --- 0.11759 0.13859 0.16422 0.18218 0.18990 Eigenvalues --- 0.20341 0.20898 0.22459 0.23525 0.24696 Eigenvalues --- 0.27006 0.31402 0.32221 0.38444 0.38938 Eigenvalues --- 0.39074 0.39091 0.39121 0.39243 0.39330 Eigenvalues --- 0.39468 0.39616 0.39826 0.41038 0.44406 Eigenvalues --- 0.60607 0.63094 0.69108 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D34 D60 1 0.60113 0.57405 0.17289 0.14468 0.13850 D6 D20 D3 D33 D72 1 -0.13463 0.11383 -0.10686 0.10439 -0.10052 RFO step: Lambda0=8.511843450D-07 Lambda=-3.64353393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06191301 RMS(Int)= 0.00237060 Iteration 2 RMS(Cart)= 0.00283105 RMS(Int)= 0.00071077 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00071076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 -0.00024 0.00000 -0.00078 -0.00079 2.62958 R2 2.65300 -0.00035 0.00000 -0.01103 -0.01067 2.64233 R3 2.05544 0.00000 0.00000 0.00015 0.00015 2.05559 R4 4.32431 -0.00012 0.00000 -0.07082 -0.07061 4.25370 R5 2.05504 -0.00001 0.00000 0.00009 0.00009 2.05512 R6 2.86405 -0.00051 0.00000 -0.01947 -0.01949 2.84456 R7 2.62905 0.00019 0.00000 -0.00328 -0.00292 2.62613 R8 4.32952 -0.00017 0.00000 0.13401 0.13395 4.46347 R9 2.05493 0.00002 0.00000 0.00024 0.00024 2.05517 R10 2.86191 -0.00006 0.00000 -0.00340 -0.00384 2.85807 R11 2.05548 -0.00002 0.00000 -0.00006 -0.00006 2.05542 R12 2.04121 -0.00001 0.00000 0.00080 0.00080 2.04201 R13 2.64203 -0.00010 0.00000 -0.00430 -0.00344 2.63859 R14 2.79558 0.00013 0.00000 0.01249 0.01234 2.80792 R15 2.04106 0.00002 0.00000 -0.00105 -0.00105 2.04002 R16 2.79489 0.00018 0.00000 -0.00255 -0.00205 2.79284 R17 2.06654 0.00004 0.00000 -0.00065 -0.00065 2.06589 R18 2.07482 0.00000 0.00000 0.00074 0.00074 2.07555 R19 2.94402 0.00014 0.00000 0.00753 0.00690 2.95092 R20 2.06624 0.00006 0.00000 0.00165 0.00165 2.06789 R21 2.07483 -0.00005 0.00000 -0.00077 -0.00077 2.07406 R22 2.64825 -0.00030 0.00000 -0.01939 -0.01966 2.62859 R23 2.27081 0.00064 0.00000 0.01114 0.01114 2.28195 R24 2.64436 0.00022 0.00000 0.00801 0.00735 2.65171 R25 2.27229 -0.00034 0.00000 -0.00672 -0.00672 2.26556 A1 2.06973 0.00004 0.00000 -0.00325 -0.00416 2.06557 A2 2.09744 -0.00005 0.00000 0.00208 0.00254 2.09999 A3 2.08785 0.00001 0.00000 0.00219 0.00268 2.09052 A4 1.65529 0.00005 0.00000 0.01870 0.01911 1.67440 A5 2.08805 -0.00002 0.00000 -0.00788 -0.00774 2.08031 A6 2.08317 0.00002 0.00000 -0.02003 -0.02144 2.06172 A7 1.71717 0.00001 0.00000 -0.00786 -0.00766 1.70951 A8 1.73023 -0.00007 0.00000 0.03355 0.03329 1.76352 A9 2.02577 0.00000 0.00000 0.00826 0.00838 2.03415 A10 1.65339 0.00003 0.00000 -0.02108 -0.02041 1.63298 A11 2.08823 0.00008 0.00000 0.00582 0.00520 2.09343 A12 2.08183 -0.00003 0.00000 0.02264 0.02104 2.10287 A13 1.71762 -0.00005 0.00000 -0.01177 -0.01130 1.70632 A14 1.73199 -0.00001 0.00000 -0.03429 -0.03498 1.69701 A15 2.02680 -0.00003 0.00000 0.00101 0.00065 2.02745 A16 2.06898 0.00003 0.00000 0.00697 0.00642 2.07540 A17 2.08831 -0.00003 0.00000 0.00034 0.00069 2.08900 A18 2.09802 0.00000 0.00000 -0.00452 -0.00434 2.09368 A19 1.59031 -0.00001 0.00000 -0.00047 -0.00002 1.59029 A20 1.86592 0.00004 0.00000 0.03540 0.03463 1.90055 A21 1.73503 -0.00005 0.00000 0.00115 0.00108 1.73611 A22 2.20491 0.00000 0.00000 0.00098 0.00025 2.20516 A23 2.08098 0.00003 0.00000 -0.01268 -0.01316 2.06782 A24 1.87231 -0.00002 0.00000 -0.00777 -0.00724 1.86506 A25 1.86803 -0.00005 0.00000 -0.03989 -0.04111 1.82692 A26 1.58650 0.00009 0.00000 0.00572 0.00679 1.59329 A27 1.73521 -0.00010 0.00000 -0.05265 -0.05252 1.68269 A28 2.20597 -0.00006 0.00000 0.01446 0.01339 2.21936 A29 1.87275 0.00004 0.00000 0.00583 0.00433 1.87708 A30 2.08039 0.00005 0.00000 0.02336 0.02207 2.10246 A31 1.93319 0.00013 0.00000 0.00534 0.00661 1.93979 A32 1.85797 -0.00002 0.00000 0.00007 0.00118 1.85916 A33 1.97075 -0.00023 0.00000 -0.00867 -0.01235 1.95840 A34 1.84033 -0.00005 0.00000 -0.00802 -0.00861 1.83172 A35 1.94955 0.00005 0.00000 0.00364 0.00433 1.95387 A36 1.90482 0.00014 0.00000 0.00762 0.00913 1.91395 A37 1.96856 0.00018 0.00000 0.00816 0.00452 1.97308 A38 1.93389 -0.00004 0.00000 0.00975 0.01105 1.94493 A39 1.85860 -0.00012 0.00000 -0.01434 -0.01331 1.84529 A40 1.95019 -0.00009 0.00000 -0.00905 -0.00827 1.94191 A41 1.90605 0.00001 0.00000 -0.00246 -0.00115 1.90491 A42 1.83943 0.00005 0.00000 0.00735 0.00683 1.84626 A43 1.88554 0.00000 0.00000 0.00265 0.00351 1.88905 A44 2.27737 0.00001 0.00000 -0.00124 -0.00167 2.27570 A45 2.12009 -0.00001 0.00000 -0.00146 -0.00190 2.11820 A46 1.88655 -0.00009 0.00000 -0.00420 -0.00431 1.88224 A47 2.27601 -0.00002 0.00000 -0.00064 -0.00058 2.27543 A48 2.12043 0.00011 0.00000 0.00485 0.00490 2.12533 A49 1.89889 0.00007 0.00000 0.00177 0.00154 1.90043 D1 -1.18164 0.00005 0.00000 -0.02076 -0.02065 -1.20229 D2 -2.97076 0.00000 0.00000 -0.02113 -0.02141 -2.99217 D3 0.62169 0.00000 0.00000 0.02521 0.02430 0.64599 D4 1.70632 0.00005 0.00000 -0.01596 -0.01554 1.69078 D5 -0.08280 0.00001 0.00000 -0.01633 -0.01630 -0.09911 D6 -2.77354 0.00000 0.00000 0.03001 0.02941 -2.74413 D7 -0.00277 0.00002 0.00000 0.01483 0.01498 0.01220 D8 2.88798 0.00001 0.00000 0.02650 0.02693 2.91490 D9 -2.89216 0.00002 0.00000 0.01007 0.00991 -2.88225 D10 -0.00141 0.00001 0.00000 0.02174 0.02186 0.02045 D11 -1.23020 -0.00001 0.00000 -0.06116 -0.06151 -1.29171 D12 1.01610 0.00000 0.00000 -0.05079 -0.05132 0.96478 D13 2.96053 -0.00003 0.00000 -0.04826 -0.04821 2.91232 D14 0.88058 -0.00002 0.00000 -0.06657 -0.06671 0.81387 D15 3.12688 -0.00001 0.00000 -0.05619 -0.05652 3.07036 D16 -1.21188 -0.00004 0.00000 -0.05367 -0.05341 -1.26529 D17 2.94475 -0.00003 0.00000 -0.05148 -0.05139 2.89336 D18 -1.09214 -0.00003 0.00000 -0.04111 -0.04120 -1.13333 D19 0.85229 -0.00006 0.00000 -0.03858 -0.03808 0.81421 D20 -0.58250 -0.00003 0.00000 -0.12008 -0.12034 -0.70283 D21 -2.78357 -0.00002 0.00000 -0.12212 -0.12170 -2.90527 D22 1.50793 0.00000 0.00000 -0.12773 -0.12780 1.38013 D23 1.17795 -0.00001 0.00000 -0.08321 -0.08427 1.09368 D24 -1.02312 0.00000 0.00000 -0.08526 -0.08564 -1.10876 D25 -3.01481 0.00002 0.00000 -0.09087 -0.09174 -3.10655 D26 2.99433 -0.00004 0.00000 -0.07160 -0.07202 2.92231 D27 0.79326 -0.00002 0.00000 -0.07364 -0.07339 0.71987 D28 -1.19843 0.00000 0.00000 -0.07926 -0.07949 -1.27792 D29 1.18236 -0.00002 0.00000 -0.01503 -0.01531 1.16705 D30 -1.70696 0.00000 0.00000 -0.02750 -0.02804 -1.73500 D31 2.97090 -0.00004 0.00000 -0.04024 -0.03976 2.93114 D32 0.08158 -0.00003 0.00000 -0.05271 -0.05249 0.02909 D33 -0.62160 -0.00002 0.00000 0.03262 0.03381 -0.58779 D34 2.77228 0.00000 0.00000 0.02015 0.02107 2.79335 D35 -1.01482 0.00010 0.00000 -0.04922 -0.04829 -1.06310 D36 1.23164 0.00005 0.00000 -0.04189 -0.04180 1.18984 D37 -2.96043 0.00011 0.00000 -0.02287 -0.02366 -2.98409 D38 -3.12544 0.00002 0.00000 -0.04834 -0.04743 3.11032 D39 -0.87898 -0.00003 0.00000 -0.04101 -0.04094 -0.91992 D40 1.21213 0.00004 0.00000 -0.02199 -0.02280 1.18933 D41 1.09193 0.00007 0.00000 -0.03751 -0.03706 1.05487 D42 -2.94480 0.00003 0.00000 -0.03018 -0.03057 -2.97537 D43 -0.85368 0.00009 0.00000 -0.01116 -0.01243 -0.86612 D44 2.79573 -0.00007 0.00000 -0.12661 -0.12714 2.66859 D45 -1.49540 -0.00008 0.00000 -0.13338 -0.13337 -1.62878 D46 0.59437 -0.00006 0.00000 -0.12900 -0.12855 0.46582 D47 1.03683 -0.00010 0.00000 -0.08730 -0.08696 0.94987 D48 3.02888 -0.00010 0.00000 -0.09408 -0.09319 2.93569 D49 -1.16454 -0.00009 0.00000 -0.08969 -0.08837 -1.25290 D50 -0.78133 -0.00002 0.00000 -0.05528 -0.05535 -0.83668 D51 1.21072 -0.00003 0.00000 -0.06206 -0.06158 1.14914 D52 -2.98269 -0.00001 0.00000 -0.05767 -0.05676 -3.03945 D53 -0.00126 0.00002 0.00000 0.05923 0.05874 0.05748 D54 -1.82078 -0.00002 0.00000 0.07772 0.07780 -1.74298 D55 1.84782 -0.00010 0.00000 -0.01397 -0.01423 1.83360 D56 1.82108 0.00004 0.00000 0.08874 0.08831 1.90939 D57 0.00156 0.00000 0.00000 0.10723 0.10736 0.10892 D58 -2.61302 -0.00007 0.00000 0.01553 0.01534 -2.59768 D59 -1.84908 0.00007 0.00000 0.04658 0.04627 -1.80281 D60 2.61458 0.00003 0.00000 0.06507 0.06532 2.67990 D61 0.00000 -0.00005 0.00000 -0.02663 -0.02670 -0.02670 D62 -1.86455 0.00001 0.00000 -0.00758 -0.00702 -1.87157 D63 1.25581 -0.00003 0.00000 -0.00706 -0.00660 1.24921 D64 2.73218 0.00004 0.00000 -0.00476 -0.00459 2.72759 D65 -0.43065 0.00001 0.00000 -0.00424 -0.00417 -0.43482 D66 0.07484 0.00003 0.00000 0.02910 0.02893 0.10377 D67 -3.08799 -0.00001 0.00000 0.02962 0.02935 -3.05864 D68 1.86719 -0.00005 0.00000 -0.04818 -0.04854 1.81865 D69 -1.25365 -0.00004 0.00000 -0.04515 -0.04540 -1.29904 D70 -0.07470 0.00003 0.00000 0.01453 0.01481 -0.05989 D71 3.08765 0.00005 0.00000 0.01755 0.01795 3.10561 D72 -2.73402 0.00000 0.00000 -0.06672 -0.06724 -2.80127 D73 0.42833 0.00002 0.00000 -0.06369 -0.06410 0.36423 D74 -0.00802 0.00002 0.00000 0.16104 0.16092 0.15290 D75 2.18427 0.00004 0.00000 0.17333 0.17268 2.35695 D76 -2.07086 0.00005 0.00000 0.17553 0.17550 -1.89535 D77 -2.20060 -0.00001 0.00000 0.15781 0.15838 -2.04222 D78 -0.00830 0.00001 0.00000 0.17010 0.17014 0.16183 D79 2.01975 0.00002 0.00000 0.17230 0.17296 2.19271 D80 2.05457 -0.00006 0.00000 0.16082 0.16075 2.21532 D81 -2.03632 -0.00005 0.00000 0.17311 0.17250 -1.86382 D82 -0.00827 -0.00003 0.00000 0.17531 0.17533 0.16706 D83 0.12281 -0.00001 0.00000 0.00409 0.00393 0.12674 D84 -3.03730 -0.00002 0.00000 0.00140 0.00113 -3.03617 D85 -0.12285 -0.00002 0.00000 -0.02031 -0.02010 -0.14295 D86 3.03771 0.00002 0.00000 -0.02071 -0.02041 3.01730 Item Value Threshold Converged? Maximum Force 0.000637 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.288395 0.001800 NO RMS Displacement 0.062059 0.001200 NO Predicted change in Energy=-2.006100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.614549 -1.178120 0.635413 2 6 0 0.741915 -1.441210 0.800022 3 6 0 -0.033738 1.122171 0.265901 4 6 0 -1.008321 0.136940 0.369523 5 1 0 -1.317548 -1.993975 0.482384 6 1 0 -2.021795 0.337542 0.029402 7 6 0 1.313660 -1.066479 -1.344625 8 1 0 0.867649 -2.002422 -1.649175 9 6 0 0.886055 0.211550 -1.709863 10 1 0 -0.000884 0.467241 -2.269637 11 1 0 -0.291907 2.101627 -0.130052 12 1 0 1.077731 -2.473414 0.867022 13 6 0 1.219965 1.052965 1.109034 14 1 0 2.053735 1.562068 0.618349 15 1 0 1.020807 1.642817 2.013883 16 6 0 1.583631 -0.412656 1.506735 17 1 0 2.651711 -0.607539 1.370079 18 1 0 1.389046 -0.553825 2.577627 19 6 0 2.077854 1.084371 -1.754599 20 6 0 2.790632 -1.000683 -1.196025 21 8 0 3.178225 0.339984 -1.342384 22 8 0 3.587782 -1.867211 -0.970178 23 8 0 2.183587 2.249551 -2.053552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391512 0.000000 3 C 2.401087 2.730905 0.000000 4 C 1.398262 2.395665 1.389686 0.000000 5 H 1.087770 2.155882 3.377188 2.156191 0.000000 6 H 2.155185 3.375782 2.150336 1.087683 2.477323 7 C 2.766045 2.250961 3.033062 3.126998 3.334887 8 H 2.845300 2.515817 3.774003 3.488736 3.052655 9 C 3.111802 3.008639 2.361968 2.813906 3.811318 10 H 3.394572 3.690087 2.618963 2.844151 3.919797 11 H 3.383309 3.805984 1.087550 2.150074 4.266260 12 H 2.143652 1.087524 3.811160 3.378323 2.472887 13 C 2.927029 2.558306 1.512426 2.520166 4.014412 14 H 3.824743 3.282309 2.162237 3.386604 4.901986 15 H 3.540093 3.326028 2.106793 3.014788 4.586900 16 C 2.485384 1.505275 2.551714 2.883318 3.459292 17 H 3.396137 2.160392 3.379755 3.866677 4.297117 18 H 2.859428 2.089524 3.190196 3.331703 3.713451 19 C 4.252065 3.832673 2.922785 3.864452 5.099908 20 C 3.870518 2.894047 3.823716 4.263469 4.547618 21 O 4.538882 3.701102 3.676289 4.527584 5.384154 22 O 4.551083 3.378468 4.855894 5.189950 5.117447 23 O 5.177743 4.882931 3.401085 4.530197 6.057757 6 7 8 9 10 6 H 0.000000 7 C 3.870980 0.000000 8 H 4.079454 1.080586 0.000000 9 C 3.390650 1.396281 2.214880 0.000000 10 H 3.063737 2.221705 2.690457 1.079531 0.000000 11 H 2.475871 3.753656 4.527199 2.730529 2.708087 12 H 4.267335 2.631827 2.568505 3.726407 4.432775 13 C 3.490909 3.243650 4.131251 2.960684 3.639912 14 H 4.296075 3.363069 4.387944 2.933930 3.709524 15 H 3.859966 4.325000 5.170031 3.991612 4.557892 16 C 3.967923 2.937792 3.605517 3.350036 4.188782 17 H 4.953004 3.061147 3.774185 3.643417 4.630221 18 H 4.349922 3.956331 4.498460 4.384218 5.144944 19 C 4.532939 2.319100 3.317228 1.477905 2.228736 20 C 5.143148 1.485886 2.215105 2.315373 3.331668 21 O 5.377919 2.335539 3.304504 2.324990 3.314020 22 O 6.109620 2.439880 2.806856 3.488225 4.474012 23 O 5.067515 3.500771 4.469283 2.440320 2.827584 11 12 13 14 15 11 H 0.000000 12 H 4.878634 0.000000 13 C 2.218283 3.537535 0.000000 14 H 2.520568 4.159271 1.093219 0.000000 15 H 2.555422 4.273393 1.098336 1.738095 0.000000 16 C 3.538126 2.216279 1.561558 2.215798 2.190648 17 H 4.272571 2.492382 2.208012 2.372735 2.852794 18 H 4.148319 2.589963 2.183376 2.959322 2.297530 19 C 3.047905 4.531112 2.989540 2.420672 3.953563 20 C 4.501408 3.059269 3.463778 3.225316 4.519279 21 O 4.076144 4.148344 3.217541 2.569521 4.197183 22 O 5.613330 3.169092 4.296173 4.078807 5.273924 23 O 3.138440 5.662073 3.516011 2.761983 4.273665 16 17 18 19 20 16 C 0.000000 17 H 1.094280 0.000000 18 H 1.097544 1.747964 0.000000 19 C 3.622381 3.599373 4.682555 0.000000 20 C 3.017869 2.599760 4.050256 2.273216 0.000000 21 O 3.350622 2.921040 4.400743 1.390989 1.403224 22 O 3.502491 2.817766 4.375653 3.406910 1.198885 23 O 4.485859 4.483677 5.471566 1.207558 3.415827 21 22 23 21 O 0.000000 22 O 2.275518 0.000000 23 O 2.267490 4.482543 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.345321 -0.601866 -0.731138 2 6 0 -1.434413 -1.331648 0.026469 3 6 0 -1.374425 1.393998 0.184889 4 6 0 -2.316403 0.793223 -0.641533 5 1 0 -2.896259 -1.080085 -1.537995 6 1 0 -2.861188 1.391194 -1.368647 7 6 0 0.390687 -0.694796 -1.126898 8 1 0 0.117229 -1.334332 -1.953868 9 6 0 0.450683 0.700089 -1.144158 10 1 0 0.147413 1.355945 -1.946198 11 1 0 -1.202477 2.466051 0.122426 12 1 0 -1.348188 -2.403581 -0.135496 13 6 0 -0.940925 0.722742 1.468995 14 1 0 0.073005 1.021918 1.747507 15 1 0 -1.583407 1.124776 2.263933 16 6 0 -1.094341 -0.829915 1.404318 17 1 0 -0.209636 -1.333193 1.806136 18 1 0 -1.929672 -1.136129 2.047014 19 6 0 1.509330 1.112319 -0.198887 20 6 0 1.446385 -1.160010 -0.190449 21 8 0 2.007138 -0.028696 0.421696 22 8 0 1.810757 -2.269778 0.079687 23 8 0 1.925310 2.211301 0.079310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963688 0.8636101 0.6652257 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.4536522248 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= 215 RedAO= T EigKep= 7.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.012584 -0.001289 0.014407 Ang= -2.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678488943 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001151876 -0.004575476 0.000271691 2 6 -0.003701785 -0.004455998 -0.000876934 3 6 -0.000022654 0.000844833 -0.001373410 4 6 -0.001698619 0.005850181 -0.000619300 5 1 -0.000052481 0.000115278 -0.000165556 6 1 0.000155252 0.000077411 -0.000611894 7 6 0.002385367 -0.000244682 -0.002308745 8 1 -0.000552402 0.000218886 0.000064999 9 6 0.002343360 0.000280059 0.002625122 10 1 0.000156390 0.000204497 -0.000135998 11 1 -0.000578744 -0.000021404 0.000548957 12 1 0.000625609 0.000194989 0.000240507 13 6 -0.001469759 -0.001795677 0.000982785 14 1 -0.000534139 0.000044582 0.000569614 15 1 0.000196783 -0.001101569 0.000644699 16 6 0.004170031 0.005203189 0.002240706 17 1 -0.000433014 -0.000186773 -0.000392929 18 1 0.000755054 0.000545502 0.000608246 19 6 -0.004387540 0.008106662 -0.004674690 20 6 -0.004391105 0.003484355 -0.000437571 21 8 0.003916475 -0.004361580 0.000308636 22 8 0.002748499 -0.002116153 0.000798933 23 8 -0.000782454 -0.006311112 0.001692132 ------------------------------------------------------------------- Cartesian Forces: Max 0.008106662 RMS 0.002440330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006577315 RMS 0.001050245 Search for a saddle point. Step number 30 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 17 18 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05556 0.00070 0.00251 0.00488 0.00705 Eigenvalues --- 0.01114 0.01224 0.01462 0.01928 0.02126 Eigenvalues --- 0.02449 0.02697 0.02970 0.03099 0.03323 Eigenvalues --- 0.03461 0.03601 0.03845 0.03951 0.04018 Eigenvalues --- 0.04059 0.04333 0.04583 0.04807 0.05819 Eigenvalues --- 0.06095 0.06321 0.06692 0.07667 0.08054 Eigenvalues --- 0.08859 0.09332 0.09688 0.10536 0.10701 Eigenvalues --- 0.11779 0.13763 0.16416 0.17852 0.18934 Eigenvalues --- 0.20347 0.21010 0.22459 0.23481 0.24675 Eigenvalues --- 0.27014 0.31115 0.32122 0.38442 0.38926 Eigenvalues --- 0.39073 0.39087 0.39119 0.39235 0.39329 Eigenvalues --- 0.39451 0.39612 0.39825 0.40906 0.44285 Eigenvalues --- 0.60813 0.63103 0.69033 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 -0.59461 -0.58449 -0.17321 -0.14692 -0.14599 D6 D72 D33 D20 D3 1 0.13113 0.11300 -0.10797 -0.10749 0.10541 RFO step: Lambda0=1.320786823D-04 Lambda=-1.50618851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02763272 RMS(Int)= 0.00055108 Iteration 2 RMS(Cart)= 0.00066168 RMS(Int)= 0.00021084 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00021084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 0.00034 0.00000 0.00218 0.00206 2.63164 R2 2.64233 0.00451 0.00000 0.01184 0.01168 2.65401 R3 2.05559 -0.00003 0.00000 -0.00012 -0.00012 2.05547 R4 4.25370 0.00140 0.00000 0.02002 0.02015 4.27386 R5 2.05512 0.00002 0.00000 -0.00038 -0.00038 2.05474 R6 2.84456 0.00564 0.00000 0.02314 0.02319 2.86774 R7 2.62613 -0.00115 0.00000 0.00260 0.00257 2.62870 R8 4.46347 0.00154 0.00000 -0.08587 -0.08587 4.37761 R9 2.05517 -0.00008 0.00000 -0.00015 -0.00015 2.05502 R10 2.85807 0.00095 0.00000 0.00203 0.00192 2.85999 R11 2.05542 0.00006 0.00000 -0.00007 -0.00007 2.05535 R12 2.04201 0.00002 0.00000 -0.00049 -0.00049 2.04152 R13 2.63859 0.00093 0.00000 0.00164 0.00209 2.64068 R14 2.80792 -0.00105 0.00000 -0.00686 -0.00697 2.80095 R15 2.04002 -0.00001 0.00000 0.00094 0.00094 2.04095 R16 2.79284 -0.00176 0.00000 -0.00608 -0.00586 2.78698 R17 2.06589 -0.00064 0.00000 0.00010 0.00010 2.06599 R18 2.07555 -0.00010 0.00000 -0.00064 -0.00064 2.07491 R19 2.95092 -0.00114 0.00000 -0.00696 -0.00705 2.94387 R20 2.06789 -0.00034 0.00000 -0.00124 -0.00124 2.06665 R21 2.07406 0.00039 0.00000 0.00059 0.00059 2.07464 R22 2.62859 0.00409 0.00000 0.02951 0.02945 2.65804 R23 2.28195 -0.00658 0.00000 -0.01298 -0.01298 2.26897 R24 2.65171 -0.00173 0.00000 -0.01186 -0.01212 2.63958 R25 2.26556 0.00351 0.00000 0.00748 0.00748 2.27305 A1 2.06557 -0.00026 0.00000 0.00327 0.00308 2.06865 A2 2.09999 0.00019 0.00000 -0.00103 -0.00092 2.09907 A3 2.09052 0.00005 0.00000 -0.00270 -0.00260 2.08793 A4 1.67440 -0.00056 0.00000 -0.00606 -0.00588 1.66852 A5 2.08031 0.00014 0.00000 0.00866 0.00864 2.08895 A6 2.06172 -0.00008 0.00000 0.00715 0.00685 2.06858 A7 1.70951 -0.00007 0.00000 0.00481 0.00481 1.71433 A8 1.76352 0.00036 0.00000 -0.01758 -0.01773 1.74579 A9 2.03415 0.00009 0.00000 -0.00655 -0.00646 2.02769 A10 1.63298 -0.00052 0.00000 0.00520 0.00553 1.63851 A11 2.09343 -0.00061 0.00000 -0.00282 -0.00314 2.09029 A12 2.10287 0.00011 0.00000 -0.01238 -0.01271 2.09016 A13 1.70632 0.00045 0.00000 0.01006 0.01016 1.71649 A14 1.69701 0.00041 0.00000 0.02403 0.02367 1.72068 A15 2.02745 0.00038 0.00000 0.00085 0.00061 2.02807 A16 2.07540 -0.00025 0.00000 -0.00417 -0.00428 2.07112 A17 2.08900 0.00033 0.00000 0.00053 0.00061 2.08961 A18 2.09368 -0.00010 0.00000 0.00194 0.00195 2.09562 A19 1.59029 -0.00038 0.00000 -0.00673 -0.00686 1.58343 A20 1.90055 -0.00018 0.00000 -0.01748 -0.01743 1.88313 A21 1.73611 0.00046 0.00000 0.01657 0.01644 1.75255 A22 2.20516 0.00022 0.00000 -0.00343 -0.00364 2.20152 A23 2.06782 -0.00026 0.00000 0.00806 0.00802 2.07584 A24 1.86506 0.00012 0.00000 0.00157 0.00176 1.86682 A25 1.82692 0.00046 0.00000 0.02467 0.02441 1.85133 A26 1.59329 -0.00069 0.00000 -0.00599 -0.00561 1.58767 A27 1.68269 0.00109 0.00000 0.03572 0.03545 1.71815 A28 2.21936 0.00025 0.00000 -0.00968 -0.00998 2.20938 A29 1.87708 0.00016 0.00000 0.00389 0.00311 1.88019 A30 2.10246 -0.00074 0.00000 -0.01669 -0.01710 2.08536 A31 1.93979 -0.00094 0.00000 -0.00741 -0.00708 1.93271 A32 1.85916 0.00034 0.00000 0.00231 0.00264 1.86180 A33 1.95840 0.00181 0.00000 0.01347 0.01253 1.97093 A34 1.83172 0.00036 0.00000 0.00464 0.00447 1.83619 A35 1.95387 -0.00055 0.00000 -0.00514 -0.00498 1.94890 A36 1.91395 -0.00111 0.00000 -0.00829 -0.00791 1.90604 A37 1.97308 -0.00121 0.00000 -0.00402 -0.00487 1.96822 A38 1.94493 0.00016 0.00000 -0.00916 -0.00883 1.93611 A39 1.84529 0.00089 0.00000 0.00783 0.00805 1.85335 A40 1.94191 0.00070 0.00000 0.00807 0.00819 1.95011 A41 1.90491 -0.00021 0.00000 -0.00162 -0.00127 1.90364 A42 1.84626 -0.00027 0.00000 -0.00079 -0.00091 1.84535 A43 1.88905 -0.00040 0.00000 -0.00768 -0.00732 1.88173 A44 2.27570 -0.00002 0.00000 0.00648 0.00629 2.28199 A45 2.11820 0.00043 0.00000 0.00136 0.00116 2.11936 A46 1.88224 0.00091 0.00000 0.00668 0.00655 1.88879 A47 2.27543 0.00022 0.00000 -0.00344 -0.00338 2.27205 A48 2.12533 -0.00112 0.00000 -0.00316 -0.00309 2.12224 A49 1.90043 -0.00072 0.00000 -0.00207 -0.00222 1.89821 D1 -1.20229 -0.00032 0.00000 0.01496 0.01493 -1.18736 D2 -2.99217 0.00007 0.00000 0.01095 0.01084 -2.98133 D3 0.64599 -0.00025 0.00000 -0.00718 -0.00742 0.63857 D4 1.69078 -0.00036 0.00000 0.01251 0.01261 1.70339 D5 -0.09911 0.00003 0.00000 0.00850 0.00852 -0.09059 D6 -2.74413 -0.00030 0.00000 -0.00963 -0.00974 -2.75387 D7 0.01220 -0.00014 0.00000 -0.00756 -0.00745 0.00475 D8 2.91490 -0.00025 0.00000 -0.01527 -0.01508 2.89982 D9 -2.88225 -0.00012 0.00000 -0.00536 -0.00538 -2.88763 D10 0.02045 -0.00022 0.00000 -0.01307 -0.01301 0.00744 D11 -1.29171 0.00040 0.00000 0.01819 0.01812 -1.27359 D12 0.96478 0.00041 0.00000 0.00599 0.00607 0.97085 D13 2.91232 0.00069 0.00000 0.00941 0.00944 2.92176 D14 0.81387 0.00040 0.00000 0.02673 0.02667 0.84054 D15 3.07036 0.00041 0.00000 0.01454 0.01462 3.08498 D16 -1.26529 0.00068 0.00000 0.01796 0.01800 -1.24729 D17 2.89336 0.00056 0.00000 0.01656 0.01659 2.90995 D18 -1.13333 0.00058 0.00000 0.00436 0.00454 -1.12879 D19 0.81421 0.00085 0.00000 0.00778 0.00791 0.82212 D20 -0.70283 0.00058 0.00000 0.05453 0.05433 -0.64851 D21 -2.90527 0.00047 0.00000 0.05431 0.05430 -2.85097 D22 1.38013 0.00022 0.00000 0.05534 0.05522 1.43535 D23 1.09368 0.00011 0.00000 0.03926 0.03900 1.13268 D24 -1.10876 -0.00001 0.00000 0.03905 0.03897 -1.06979 D25 -3.10655 -0.00026 0.00000 0.04007 0.03990 -3.06665 D26 2.92231 0.00026 0.00000 0.03269 0.03258 2.95489 D27 0.71987 0.00014 0.00000 0.03248 0.03255 0.75242 D28 -1.27792 -0.00011 0.00000 0.03351 0.03347 -1.24444 D29 1.16705 0.00019 0.00000 0.00804 0.00797 1.17502 D30 -1.73500 0.00023 0.00000 0.01597 0.01582 -1.71918 D31 2.93114 0.00030 0.00000 0.02241 0.02257 2.95371 D32 0.02909 0.00034 0.00000 0.03034 0.03042 0.05951 D33 -0.58779 0.00001 0.00000 -0.02118 -0.02076 -0.60855 D34 2.79335 0.00006 0.00000 -0.01325 -0.01291 2.78044 D35 -1.06310 -0.00053 0.00000 0.00484 0.00498 -1.05812 D36 1.18984 -0.00040 0.00000 -0.00161 -0.00170 1.18814 D37 -2.98409 -0.00114 0.00000 -0.01601 -0.01643 -3.00052 D38 3.11032 0.00013 0.00000 0.00515 0.00544 3.11576 D39 -0.91992 0.00026 0.00000 -0.00130 -0.00125 -0.92117 D40 1.18933 -0.00049 0.00000 -0.01570 -0.01597 1.17336 D41 1.05487 -0.00045 0.00000 -0.00320 -0.00311 1.05176 D42 -2.97537 -0.00032 0.00000 -0.00964 -0.00979 -2.98516 D43 -0.86612 -0.00107 0.00000 -0.02404 -0.02452 -0.89063 D44 2.66859 0.00034 0.00000 0.06377 0.06363 2.73222 D45 -1.62878 0.00050 0.00000 0.06686 0.06684 -1.56193 D46 0.46582 0.00041 0.00000 0.06598 0.06614 0.53196 D47 0.94987 0.00068 0.00000 0.04555 0.04563 0.99550 D48 2.93569 0.00083 0.00000 0.04864 0.04885 2.98454 D49 -1.25290 0.00074 0.00000 0.04776 0.04815 -1.20475 D50 -0.83668 -0.00014 0.00000 0.02114 0.02114 -0.81553 D51 1.14914 0.00001 0.00000 0.02423 0.02436 1.17350 D52 -3.03945 -0.00008 0.00000 0.02335 0.02366 -3.01579 D53 0.05748 -0.00018 0.00000 -0.00857 -0.00873 0.04876 D54 -1.74298 0.00024 0.00000 -0.01699 -0.01706 -1.76004 D55 1.83360 0.00125 0.00000 0.04135 0.04123 1.87482 D56 1.90939 -0.00072 0.00000 -0.03484 -0.03486 1.87453 D57 0.10892 -0.00030 0.00000 -0.04325 -0.04319 0.06573 D58 -2.59768 0.00070 0.00000 0.01509 0.01510 -2.58258 D59 -1.80281 -0.00068 0.00000 -0.02080 -0.02084 -1.82366 D60 2.67990 -0.00025 0.00000 -0.02922 -0.02917 2.65073 D61 -0.02670 0.00075 0.00000 0.02912 0.02911 0.00241 D62 -1.87157 -0.00070 0.00000 -0.01745 -0.01752 -1.88909 D63 1.24921 -0.00016 0.00000 -0.01287 -0.01293 1.23627 D64 2.72759 -0.00046 0.00000 -0.02085 -0.02084 2.70675 D65 -0.43482 0.00007 0.00000 -0.01627 -0.01625 -0.45107 D66 0.10377 -0.00067 0.00000 -0.02938 -0.02937 0.07440 D67 -3.05864 -0.00014 0.00000 -0.02480 -0.02478 -3.08342 D68 1.81865 0.00054 0.00000 0.02251 0.02272 1.84136 D69 -1.29904 0.00045 0.00000 0.01482 0.01502 -1.28402 D70 -0.05989 -0.00038 0.00000 -0.01790 -0.01784 -0.07773 D71 3.10561 -0.00048 0.00000 -0.02558 -0.02553 3.08007 D72 -2.80127 0.00027 0.00000 0.03416 0.03394 -2.76733 D73 0.36423 0.00017 0.00000 0.02648 0.02625 0.39047 D74 0.15290 -0.00050 0.00000 -0.07732 -0.07737 0.07553 D75 2.35695 -0.00067 0.00000 -0.08629 -0.08648 2.27047 D76 -1.89535 -0.00073 0.00000 -0.08356 -0.08360 -1.97895 D77 -2.04222 -0.00024 0.00000 -0.07397 -0.07381 -2.11603 D78 0.16183 -0.00042 0.00000 -0.08294 -0.08292 0.07891 D79 2.19271 -0.00047 0.00000 -0.08020 -0.08003 2.11268 D80 2.21532 0.00033 0.00000 -0.07146 -0.07148 2.14383 D81 -1.86382 0.00016 0.00000 -0.08042 -0.08060 -1.94442 D82 0.16706 0.00010 0.00000 -0.07769 -0.07771 0.08935 D83 0.12674 -0.00012 0.00000 -0.00137 -0.00133 0.12542 D84 -3.03617 -0.00004 0.00000 0.00558 0.00560 -3.03057 D85 -0.14295 0.00053 0.00000 0.01866 0.01865 -0.12430 D86 3.01730 0.00004 0.00000 0.01458 0.01455 3.03185 Item Value Threshold Converged? Maximum Force 0.006577 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.133995 0.001800 NO RMS Displacement 0.027488 0.001200 NO Predicted change in Energy=-7.832845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618404 -1.176875 0.638187 2 6 0 0.736971 -1.444266 0.813683 3 6 0 -0.029202 1.121569 0.248523 4 6 0 -1.010372 0.140857 0.351124 5 1 0 -1.323359 -1.991912 0.490330 6 1 0 -2.017298 0.337469 -0.010006 7 6 0 1.317362 -1.064344 -1.338935 8 1 0 0.851759 -1.990774 -1.642320 9 6 0 0.890416 0.222269 -1.678099 10 1 0 0.005961 0.479269 -2.242144 11 1 0 -0.285970 2.103297 -0.142462 12 1 0 1.077583 -2.474246 0.887138 13 6 0 1.195113 1.054965 1.135725 14 1 0 2.028753 1.601449 0.686673 15 1 0 0.949900 1.606546 2.052910 16 6 0 1.597008 -0.403666 1.506813 17 1 0 2.659048 -0.590002 1.324148 18 1 0 1.449610 -0.553228 2.584398 19 6 0 2.085021 1.082261 -1.769660 20 6 0 2.793244 -1.011024 -1.213079 21 8 0 3.198317 0.315067 -1.381809 22 8 0 3.585281 -1.888369 -0.989965 23 8 0 2.198502 2.234984 -2.085892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392602 0.000000 3 C 2.404546 2.736774 0.000000 4 C 1.404444 2.404118 1.391049 0.000000 5 H 1.087708 2.156254 3.380396 2.160103 0.000000 6 H 2.161087 3.382165 2.152713 1.087645 2.481513 7 C 2.769272 2.261627 3.018521 3.118839 3.343651 8 H 2.832760 2.518689 3.746740 3.461965 3.046201 9 C 3.098278 3.001643 2.316530 2.781613 3.808606 10 H 3.380674 3.684079 2.572394 2.805797 3.916663 11 H 3.388135 3.813899 1.087469 2.149315 4.271691 12 H 2.149772 1.087322 3.816108 3.389045 2.480851 13 C 2.918476 2.561203 1.513443 2.513037 4.005334 14 H 3.837822 3.310772 2.158110 3.388540 4.918074 15 H 3.494060 3.299770 2.109421 2.981105 4.534122 16 C 2.502082 1.517545 2.560116 2.903541 3.476249 17 H 3.399508 2.164422 3.363500 3.865950 4.303507 18 H 2.907466 2.106475 3.232359 3.394227 3.760889 19 C 4.267309 3.856713 2.923105 3.868517 5.116165 20 C 3.885104 2.919540 3.827588 4.270955 4.561816 21 O 4.568768 3.738136 3.704769 4.554830 5.410417 22 O 4.563779 3.400477 4.863956 5.199645 5.128035 23 O 5.195802 4.907187 3.413481 4.541067 6.075120 6 7 8 9 10 6 H 0.000000 7 C 3.853711 0.000000 8 H 4.039388 1.080325 0.000000 9 C 3.354192 1.397386 2.213669 0.000000 10 H 3.015979 2.217724 2.678857 1.080025 0.000000 11 H 2.476528 3.746488 4.506153 2.698209 2.670460 12 H 4.276552 2.645887 2.585130 3.726482 4.434414 13 C 3.485267 3.260423 4.136660 2.950226 3.627053 14 H 4.295758 3.422807 4.439998 2.964810 3.732150 15 H 3.830202 4.332816 5.158010 3.979974 4.539743 16 C 3.989139 2.934788 3.604351 3.321857 4.167215 17 H 4.950594 3.019458 3.745449 3.577895 4.571722 18 H 4.420829 3.958695 4.504344 4.368407 5.142537 19 C 4.525496 2.320072 3.313713 1.474805 2.215700 20 C 5.138787 1.482197 2.216646 2.314738 3.323987 21 O 5.393050 2.332939 3.300167 2.328693 3.310329 22 O 6.107665 2.438084 2.812151 3.491507 4.470480 23 O 5.067824 3.495700 4.457298 2.434832 2.813216 11 12 13 14 15 11 H 0.000000 12 H 4.886026 0.000000 13 C 2.219543 3.539907 0.000000 14 H 2.509434 4.190012 1.093274 0.000000 15 H 2.567839 4.245962 1.097997 1.740849 0.000000 16 C 3.542679 2.222859 1.557829 2.208963 2.181266 17 H 4.251815 2.498477 2.210096 2.367721 2.876996 18 H 4.183913 2.590252 2.179383 2.929062 2.279652 19 C 3.051538 4.552169 3.038740 2.511233 4.021867 20 C 4.508522 3.081464 3.512722 3.319415 4.573431 21 O 4.107799 4.174435 3.301251 2.702088 4.303556 22 O 5.624788 3.186742 4.346801 4.172855 5.330924 23 O 3.157034 5.680864 3.574640 2.849087 4.368480 16 17 18 19 20 16 C 0.000000 17 H 1.093626 0.000000 18 H 1.097854 1.747090 0.000000 19 C 3.630621 3.563371 4.694293 0.000000 20 C 3.032767 2.575419 4.054104 2.278860 0.000000 21 O 3.380076 2.903819 4.420715 1.406572 1.396808 22 O 3.520153 2.810477 4.372616 3.418091 1.202845 23 O 4.497977 4.452080 5.490590 1.200688 3.413516 21 22 23 21 O 0.000000 22 O 2.271213 0.000000 23 O 2.276279 4.486229 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.345366 -0.612969 -0.743947 2 6 0 -1.442873 -1.343489 0.024940 3 6 0 -1.376742 1.388576 0.171162 4 6 0 -2.312232 0.788899 -0.665654 5 1 0 -2.891616 -1.093640 -1.552448 6 1 0 -2.838311 1.383169 -1.409332 7 6 0 0.398138 -0.687793 -1.113347 8 1 0 0.120619 -1.313056 -1.949487 9 6 0 0.433323 0.709125 -1.104895 10 1 0 0.135872 1.365458 -1.909385 11 1 0 -1.213886 2.462417 0.116989 12 1 0 -1.347803 -2.415534 -0.129823 13 6 0 -0.997656 0.720194 1.475029 14 1 0 -0.009760 1.050874 1.806630 15 1 0 -1.696487 1.093480 2.235221 16 6 0 -1.092395 -0.833414 1.410556 17 1 0 -0.181807 -1.310476 1.783731 18 1 0 -1.898956 -1.171449 2.074239 19 6 0 1.512080 1.125617 -0.189543 20 6 0 1.462315 -1.152698 -0.192314 21 8 0 2.036177 -0.032274 0.412998 22 8 0 1.829254 -2.267837 0.069708 23 8 0 1.933391 2.217171 0.080011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955645 0.8563327 0.6597592 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9059480143 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= 215 RedAO= T EigKep= 7.76D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000887 0.002053 -0.002185 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679167242 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359818 0.000512334 -0.000288797 2 6 0.000341587 0.001326431 0.000701745 3 6 -0.000029369 -0.000747975 -0.000359116 4 6 0.000147199 -0.000479867 0.000652869 5 1 -0.000052642 0.000037703 -0.000127696 6 1 0.000030991 -0.000175246 -0.000197610 7 6 0.000161301 -0.000379863 -0.000067931 8 1 -0.000050327 0.000038372 -0.000046974 9 6 -0.001506771 0.000659811 0.000410856 10 1 0.000229858 -0.000076237 -0.000254870 11 1 -0.000118122 -0.000002443 0.000166014 12 1 -0.000041350 -0.000014974 0.000169131 13 6 0.000433651 0.000202516 -0.000121367 14 1 0.000145505 0.000249757 0.000127948 15 1 -0.000205467 -0.000095839 -0.000003832 16 6 -0.000666622 -0.000753139 -0.000518482 17 1 -0.000104009 0.000109619 -0.000320216 18 1 0.000371946 -0.000186068 -0.000023841 19 6 0.001653928 -0.002902352 0.000470731 20 6 0.000924693 -0.000995255 0.000048595 21 8 -0.001020826 0.001305619 -0.000408400 22 8 -0.000614206 0.000573635 0.000093251 23 8 0.000328871 0.001793459 -0.000102008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002902352 RMS 0.000656303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778716 RMS 0.000259125 Search for a saddle point. Step number 31 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 14 17 18 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05642 -0.00008 0.00201 0.00512 0.00848 Eigenvalues --- 0.01118 0.01260 0.01460 0.01920 0.02146 Eigenvalues --- 0.02465 0.02713 0.02966 0.03133 0.03366 Eigenvalues --- 0.03469 0.03656 0.03858 0.03985 0.04033 Eigenvalues --- 0.04083 0.04323 0.04609 0.04809 0.05831 Eigenvalues --- 0.06108 0.06322 0.06698 0.07679 0.08043 Eigenvalues --- 0.08992 0.09537 0.09742 0.10581 0.10686 Eigenvalues --- 0.11797 0.13845 0.16478 0.18098 0.19022 Eigenvalues --- 0.20355 0.21174 0.22485 0.23511 0.24702 Eigenvalues --- 0.27023 0.31275 0.32143 0.38444 0.38931 Eigenvalues --- 0.39074 0.39088 0.39121 0.39236 0.39331 Eigenvalues --- 0.39462 0.39614 0.39825 0.40970 0.44353 Eigenvalues --- 0.60953 0.63116 0.69071 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 -0.59590 -0.58372 -0.17205 -0.14736 -0.14273 D6 D72 D33 D3 D20 1 0.13027 0.11407 -0.10905 0.10800 -0.10673 RFO step: Lambda0=4.983912342D-07 Lambda=-7.66506971D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.04197113 RMS(Int)= 0.00150067 Iteration 2 RMS(Cart)= 0.00176854 RMS(Int)= 0.00053788 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00053788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63164 0.00018 0.00000 -0.00647 -0.00646 2.62518 R2 2.65401 -0.00075 0.00000 -0.00480 -0.00443 2.64958 R3 2.05547 0.00002 0.00000 0.00001 0.00001 2.05548 R4 4.27386 -0.00010 0.00000 0.18112 0.18076 4.45462 R5 2.05474 0.00001 0.00000 0.00055 0.00055 2.05529 R6 2.86774 -0.00106 0.00000 -0.02151 -0.02167 2.84608 R7 2.62870 0.00003 0.00000 0.00398 0.00432 2.63302 R8 4.37761 -0.00017 0.00000 -0.17969 -0.17944 4.19816 R9 2.05502 -0.00003 0.00000 0.00008 0.00008 2.05510 R10 2.85999 0.00006 0.00000 0.00699 0.00702 2.86701 R11 2.05535 0.00000 0.00000 0.00009 0.00009 2.05544 R12 2.04152 0.00000 0.00000 -0.00081 -0.00081 2.04071 R13 2.64068 0.00009 0.00000 0.00456 0.00475 2.64543 R14 2.80095 0.00023 0.00000 -0.01301 -0.01300 2.78795 R15 2.04095 -0.00007 0.00000 0.00027 0.00027 2.04122 R16 2.78698 0.00071 0.00000 0.03067 0.03088 2.81786 R17 2.06599 0.00019 0.00000 0.00098 0.00098 2.06696 R18 2.07491 -0.00001 0.00000 -0.00067 -0.00067 2.07424 R19 2.94387 -0.00013 0.00000 0.00140 0.00123 2.94510 R20 2.06665 -0.00006 0.00000 -0.00074 -0.00074 2.06591 R21 2.07464 -0.00005 0.00000 0.00078 0.00078 2.07543 R22 2.65804 -0.00131 0.00000 -0.04830 -0.04855 2.60949 R23 2.26897 0.00178 0.00000 0.01269 0.01269 2.28166 R24 2.63958 0.00038 0.00000 0.02816 0.02780 2.66739 R25 2.27305 -0.00081 0.00000 -0.00645 -0.00645 2.26660 A1 2.06865 -0.00005 0.00000 0.00262 0.00244 2.07109 A2 2.09907 0.00010 0.00000 -0.00284 -0.00279 2.09628 A3 2.08793 -0.00005 0.00000 0.00024 0.00040 2.08833 A4 1.66852 0.00012 0.00000 -0.02104 -0.01994 1.64857 A5 2.08895 -0.00007 0.00000 -0.00710 -0.00764 2.08131 A6 2.06858 0.00025 0.00000 0.03553 0.03349 2.10207 A7 1.71433 -0.00007 0.00000 0.00841 0.00837 1.72269 A8 1.74579 -0.00011 0.00000 -0.05831 -0.05802 1.68777 A9 2.02769 -0.00014 0.00000 0.00433 0.00399 2.03167 A10 1.63851 0.00020 0.00000 0.03074 0.03153 1.67003 A11 2.09029 0.00001 0.00000 -0.00194 -0.00259 2.08770 A12 2.09016 0.00010 0.00000 -0.01527 -0.01774 2.07243 A13 1.71649 0.00001 0.00000 -0.00600 -0.00595 1.71053 A14 1.72068 -0.00017 0.00000 0.04875 0.04889 1.76957 A15 2.02807 -0.00013 0.00000 -0.01281 -0.01301 2.01506 A16 2.07112 -0.00005 0.00000 -0.00901 -0.00896 2.06216 A17 2.08961 -0.00009 0.00000 -0.00294 -0.00311 2.08650 A18 2.09562 0.00012 0.00000 0.00501 0.00476 2.10038 A19 1.58343 0.00012 0.00000 -0.01538 -0.01493 1.56850 A20 1.88313 -0.00011 0.00000 -0.04415 -0.04472 1.83840 A21 1.75255 -0.00010 0.00000 0.00109 0.00127 1.75382 A22 2.20152 -0.00004 0.00000 0.01149 0.01031 2.21183 A23 2.07584 0.00003 0.00000 0.00987 0.00921 2.08505 A24 1.86682 0.00006 0.00000 0.01202 0.01186 1.87868 A25 1.85133 -0.00010 0.00000 0.03779 0.03762 1.88895 A26 1.58767 0.00009 0.00000 0.03130 0.03168 1.61935 A27 1.71815 0.00016 0.00000 0.00692 0.00741 1.72555 A28 2.20938 0.00004 0.00000 -0.01679 -0.01841 2.19097 A29 1.88019 -0.00037 0.00000 -0.01924 -0.01978 1.86042 A30 2.08536 0.00026 0.00000 -0.00201 -0.00340 2.08196 A31 1.93271 0.00007 0.00000 0.00448 0.00527 1.93799 A32 1.86180 0.00005 0.00000 -0.01209 -0.01154 1.85026 A33 1.97093 -0.00026 0.00000 0.00047 -0.00168 1.96926 A34 1.83619 -0.00005 0.00000 0.00599 0.00568 1.84187 A35 1.94890 0.00018 0.00000 0.00003 0.00059 1.94949 A36 1.90604 0.00001 0.00000 0.00086 0.00151 1.90755 A37 1.96822 0.00012 0.00000 -0.00149 -0.00381 1.96441 A38 1.93611 -0.00002 0.00000 -0.00413 -0.00342 1.93268 A39 1.85335 -0.00008 0.00000 0.01101 0.01172 1.86506 A40 1.95011 -0.00005 0.00000 -0.00190 -0.00130 1.94881 A41 1.90364 0.00003 0.00000 0.00727 0.00797 1.91161 A42 1.84535 0.00000 0.00000 -0.01034 -0.01067 1.83468 A43 1.88173 0.00030 0.00000 0.01137 0.01161 1.89334 A44 2.28199 0.00008 0.00000 -0.01641 -0.01659 2.26540 A45 2.11936 -0.00038 0.00000 0.00480 0.00462 2.12398 A46 1.88879 -0.00019 0.00000 -0.00730 -0.00736 1.88143 A47 2.27205 0.00000 0.00000 0.01456 0.01456 2.28661 A48 2.12224 0.00019 0.00000 -0.00743 -0.00743 2.11480 A49 1.89821 0.00020 0.00000 0.00485 0.00448 1.90270 D1 -1.18736 -0.00008 0.00000 0.02883 0.02906 -1.15830 D2 -2.98133 -0.00005 0.00000 0.03337 0.03289 -2.94844 D3 0.63857 -0.00008 0.00000 -0.04274 -0.04348 0.59508 D4 1.70339 -0.00007 0.00000 0.02896 0.02939 1.73278 D5 -0.09059 -0.00004 0.00000 0.03349 0.03322 -0.05737 D6 -2.75387 -0.00007 0.00000 -0.04262 -0.04316 -2.79703 D7 0.00475 0.00005 0.00000 0.01584 0.01561 0.02036 D8 2.89982 0.00002 0.00000 -0.01474 -0.01452 2.88531 D9 -2.88763 0.00002 0.00000 0.01617 0.01576 -2.87187 D10 0.00744 -0.00001 0.00000 -0.01441 -0.01437 -0.00693 D11 -1.27359 0.00009 0.00000 -0.00244 -0.00250 -1.27609 D12 0.97085 0.00007 0.00000 -0.00857 -0.00808 0.96277 D13 2.92176 0.00005 0.00000 -0.00932 -0.00885 2.91291 D14 0.84054 0.00003 0.00000 -0.01286 -0.01327 0.82727 D15 3.08498 0.00000 0.00000 -0.01899 -0.01885 3.06613 D16 -1.24729 -0.00001 0.00000 -0.01974 -0.01962 -1.26692 D17 2.90995 -0.00017 0.00000 -0.02118 -0.02147 2.88849 D18 -1.12879 -0.00020 0.00000 -0.02731 -0.02705 -1.15584 D19 0.82212 -0.00021 0.00000 -0.02805 -0.02782 0.79430 D20 -0.64851 0.00012 0.00000 0.10879 0.10919 -0.53931 D21 -2.85097 0.00011 0.00000 0.11580 0.11658 -2.73440 D22 1.43535 0.00017 0.00000 0.12394 0.12441 1.55976 D23 1.13268 0.00027 0.00000 0.05998 0.05928 1.19196 D24 -1.06979 0.00026 0.00000 0.06699 0.06667 -1.00312 D25 -3.06665 0.00031 0.00000 0.07514 0.07450 -2.99215 D26 2.95489 0.00007 0.00000 0.03880 0.03836 2.99324 D27 0.75242 0.00007 0.00000 0.04581 0.04574 0.79816 D28 -1.24444 0.00012 0.00000 0.05396 0.05357 -1.19087 D29 1.17502 0.00001 0.00000 0.03151 0.03162 1.20663 D30 -1.71918 0.00007 0.00000 0.06336 0.06315 -1.65603 D31 2.95371 0.00014 0.00000 0.04254 0.04307 2.99678 D32 0.05951 0.00021 0.00000 0.07440 0.07461 0.13412 D33 -0.60855 0.00007 0.00000 -0.04091 -0.04038 -0.64893 D34 2.78044 0.00014 0.00000 -0.00905 -0.00884 2.77160 D35 -1.05812 0.00003 0.00000 -0.01492 -0.01558 -1.07370 D36 1.18814 0.00009 0.00000 -0.01139 -0.01128 1.17686 D37 -3.00052 0.00039 0.00000 -0.00704 -0.00764 -3.00815 D38 3.11576 -0.00002 0.00000 -0.01843 -0.01869 3.09707 D39 -0.92117 0.00003 0.00000 -0.01490 -0.01439 -0.93556 D40 1.17336 0.00034 0.00000 -0.01054 -0.01075 1.16262 D41 1.05176 0.00015 0.00000 -0.01567 -0.01600 1.03577 D42 -2.98516 0.00020 0.00000 -0.01213 -0.01170 -2.99686 D43 -0.89063 0.00051 0.00000 -0.00778 -0.00805 -0.89868 D44 2.73222 0.00009 0.00000 0.11114 0.11087 2.84308 D45 -1.56193 0.00009 0.00000 0.11381 0.11382 -1.44812 D46 0.53196 -0.00001 0.00000 0.10716 0.10716 0.63912 D47 0.99550 -0.00006 0.00000 0.04922 0.04908 1.04459 D48 2.98454 -0.00006 0.00000 0.05189 0.05203 3.03657 D49 -1.20475 -0.00016 0.00000 0.04524 0.04537 -1.15938 D50 -0.81553 0.00005 0.00000 0.03315 0.03330 -0.78223 D51 1.17350 0.00005 0.00000 0.03582 0.03625 1.20975 D52 -3.01579 -0.00005 0.00000 0.02917 0.02959 -2.98619 D53 0.04876 -0.00008 0.00000 0.00934 0.00924 0.05799 D54 -1.76004 -0.00014 0.00000 -0.05590 -0.05535 -1.81539 D55 1.87482 -0.00007 0.00000 0.02507 0.02474 1.89956 D56 1.87453 -0.00004 0.00000 -0.04234 -0.04273 1.83180 D57 0.06573 -0.00011 0.00000 -0.10758 -0.10732 -0.04159 D58 -2.58258 -0.00004 0.00000 -0.02662 -0.02723 -2.60982 D59 -1.82366 0.00006 0.00000 0.02145 0.02162 -1.80203 D60 2.65073 -0.00001 0.00000 -0.04379 -0.04297 2.60776 D61 0.00241 0.00006 0.00000 0.03717 0.03712 0.03953 D62 -1.88909 0.00007 0.00000 0.00394 0.00448 -1.88461 D63 1.23627 -0.00004 0.00000 -0.00831 -0.00794 1.22834 D64 2.70675 -0.00001 0.00000 0.01884 0.01896 2.72571 D65 -0.45107 -0.00012 0.00000 0.00659 0.00654 -0.44453 D66 0.07440 -0.00008 0.00000 -0.04004 -0.04019 0.03421 D67 -3.08342 -0.00018 0.00000 -0.05229 -0.05261 -3.13603 D68 1.84136 -0.00023 0.00000 0.01363 0.01345 1.85481 D69 -1.28402 0.00002 0.00000 0.03068 0.03036 -1.25366 D70 -0.07773 -0.00009 0.00000 -0.02483 -0.02464 -0.10237 D71 3.08007 0.00016 0.00000 -0.00779 -0.00773 3.07234 D72 -2.76733 0.00003 0.00000 0.05379 0.05407 -2.71326 D73 0.39047 0.00028 0.00000 0.07084 0.07098 0.46145 D74 0.07553 -0.00008 0.00000 -0.13470 -0.13452 -0.05899 D75 2.27047 -0.00005 0.00000 -0.14296 -0.14314 2.12733 D76 -1.97895 -0.00007 0.00000 -0.15225 -0.15207 -2.13102 D77 -2.11603 -0.00011 0.00000 -0.14110 -0.14076 -2.25679 D78 0.07891 -0.00009 0.00000 -0.14936 -0.14938 -0.07046 D79 2.11268 -0.00010 0.00000 -0.15866 -0.15830 1.95438 D80 2.14383 -0.00017 0.00000 -0.14897 -0.14899 1.99484 D81 -1.94442 -0.00014 0.00000 -0.15724 -0.15761 -2.10202 D82 0.08935 -0.00016 0.00000 -0.16653 -0.16653 -0.07718 D83 0.12542 0.00006 0.00000 -0.00025 -0.00025 0.12517 D84 -3.03057 -0.00015 0.00000 -0.01564 -0.01576 -3.04633 D85 -0.12430 0.00000 0.00000 0.02393 0.02398 -0.10032 D86 3.03185 0.00009 0.00000 0.03467 0.03468 3.06653 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.226585 0.001800 NO RMS Displacement 0.041929 0.001200 NO Predicted change in Energy=-5.223044D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.639209 -1.165050 0.668917 2 6 0 0.704782 -1.446500 0.879413 3 6 0 0.001363 1.096993 0.196056 4 6 0 -1.006974 0.144744 0.329703 5 1 0 -1.352124 -1.975718 0.535932 6 1 0 -2.000361 0.336603 -0.069607 7 6 0 1.325709 -1.061682 -1.361824 8 1 0 0.853104 -1.989112 -1.649392 9 6 0 0.877250 0.232017 -1.653274 10 1 0 0.006027 0.476413 -2.243194 11 1 0 -0.238605 2.082375 -0.196528 12 1 0 1.023967 -2.482856 0.962991 13 6 0 1.186001 1.042850 1.142346 14 1 0 2.024908 1.628268 0.755179 15 1 0 0.866142 1.557397 2.057634 16 6 0 1.613498 -0.414186 1.493286 17 1 0 2.655220 -0.605380 1.222329 18 1 0 1.569514 -0.557703 2.581249 19 6 0 2.091946 1.090813 -1.755750 20 6 0 2.793903 -1.006364 -1.227979 21 8 0 3.192383 0.336952 -1.398589 22 8 0 3.595519 -1.866223 -0.989886 23 8 0 2.191283 2.256643 -2.053729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389184 0.000000 3 C 2.398076 2.726010 0.000000 4 C 1.402098 2.400905 1.393335 0.000000 5 H 1.087712 2.151491 3.374759 2.158245 0.000000 6 H 2.157107 3.376076 2.157700 1.087693 2.476634 7 C 2.827631 2.357282 2.973342 3.123802 3.407012 8 H 2.877609 2.590614 3.695293 3.453991 3.104651 9 C 3.105482 3.043299 2.221573 2.736808 3.825811 10 H 3.404573 3.733165 2.516959 2.784955 3.947286 11 H 3.384560 3.807963 1.087513 2.149819 4.271363 12 H 2.142253 1.087612 3.801214 3.380837 2.466856 13 C 2.903506 2.549033 1.517157 2.505219 3.990185 14 H 3.861034 3.348487 2.165550 3.402085 4.943798 15 H 3.406807 3.230733 2.103637 2.913743 4.440629 16 C 2.513577 1.506080 2.562313 2.921164 3.485660 17 H 3.387146 2.151577 3.315761 3.843323 4.290428 18 H 2.984014 2.105699 3.299434 3.493019 3.837976 19 C 4.292684 3.912322 2.860092 3.853241 5.149470 20 C 3.925513 2.999874 3.774953 4.265922 4.608749 21 O 4.605615 3.815515 3.647351 4.545166 5.453748 22 O 4.601759 3.467968 4.806773 5.193096 5.178733 23 O 5.208883 4.952401 3.346950 4.513282 6.097127 6 7 8 9 10 6 H 0.000000 7 C 3.832462 0.000000 8 H 4.005863 1.079896 0.000000 9 C 3.286273 1.399899 2.221264 0.000000 10 H 2.961355 2.210002 2.673752 1.080168 0.000000 11 H 2.483468 3.700012 4.458660 2.605968 2.613006 12 H 4.261709 2.741450 2.664118 3.773182 4.480300 13 C 3.481453 3.274057 4.134903 2.927161 3.629748 14 H 4.307141 3.493769 4.498948 3.011193 3.793796 15 H 3.772576 4.331683 5.130296 3.940507 4.517238 16 C 4.008278 2.941723 3.596529 3.295525 4.163942 17 H 4.922486 2.941711 3.661847 3.483031 4.494257 18 H 4.535507 3.982620 4.523329 4.362806 5.175822 19 C 4.489865 2.318520 3.321442 1.491146 2.228485 20 C 5.111785 1.475320 2.215870 2.321211 3.316856 21 O 5.360111 2.332810 3.308429 2.331462 3.299344 22 O 6.083849 2.436732 2.823276 3.497382 4.465778 23 O 5.019280 3.498462 4.469972 2.446662 2.824970 11 12 13 14 15 11 H 0.000000 12 H 4.876464 0.000000 13 C 2.214204 3.533982 0.000000 14 H 2.497089 4.236320 1.093790 0.000000 15 H 2.564627 4.188890 1.097643 1.744749 0.000000 16 C 3.538160 2.215436 1.558482 2.210357 2.182697 17 H 4.196595 2.500632 2.209449 2.367426 2.928505 18 H 4.237375 2.573440 2.186159 2.884508 2.289662 19 C 2.974196 4.615543 3.036775 2.568680 4.032641 20 C 4.449753 3.180102 3.521799 3.386083 4.591774 21 O 4.032758 4.269708 3.313641 2.769335 4.341240 22 O 5.560697 3.287376 4.337614 4.209934 5.334608 23 O 3.063319 5.738125 3.563535 2.883141 4.375871 16 17 18 19 20 16 C 0.000000 17 H 1.093233 0.000000 18 H 1.098269 1.740027 0.000000 19 C 3.612502 3.473227 4.669058 0.000000 20 C 3.024784 2.486772 4.026245 2.273639 0.000000 21 O 3.379354 2.836503 4.390128 1.380881 1.411521 22 O 3.493274 2.714366 4.309284 3.404606 1.199431 23 O 4.477553 4.374811 5.458037 1.207402 3.419390 21 22 23 21 O 0.000000 22 O 2.276738 0.000000 23 O 2.261996 4.483488 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.392140 -0.558396 -0.722641 2 6 0 -1.531413 -1.327393 0.050421 3 6 0 -1.296710 1.386528 0.153755 4 6 0 -2.283477 0.838210 -0.662959 5 1 0 -2.965872 -1.019789 -1.523308 6 1 0 -2.769062 1.446950 -1.422379 7 6 0 0.402382 -0.685445 -1.134957 8 1 0 0.094032 -1.301398 -1.966641 9 6 0 0.417011 0.713641 -1.089533 10 1 0 0.151785 1.371010 -1.904570 11 1 0 -1.100666 2.455560 0.116053 12 1 0 -1.479888 -2.400433 -0.119367 13 6 0 -0.988624 0.713400 1.478046 14 1 0 -0.022761 1.043615 1.871041 15 1 0 -1.737865 1.085815 2.188514 16 6 0 -1.078841 -0.840604 1.401899 17 1 0 -0.135860 -1.314011 1.687960 18 1 0 -1.814201 -1.201907 2.133268 19 6 0 1.529824 1.098398 -0.174587 20 6 0 1.452234 -1.173452 -0.220503 21 8 0 2.047533 -0.049615 0.391870 22 8 0 1.800955 -2.287661 0.054395 23 8 0 1.951371 2.192934 0.111959 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1995982 0.8551772 0.6591578 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1382198676 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= 215 RedAO= T EigKep= 7.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.004103 -0.002054 0.007815 Ang= -1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678838038 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279833 -0.000580588 0.000046645 2 6 -0.000646980 -0.003502832 -0.002266428 3 6 0.000458870 0.002549413 0.000237295 4 6 -0.000201470 -0.000808828 -0.001392071 5 1 0.000049895 -0.000023671 0.000328877 6 1 -0.000150067 0.000490453 0.000576472 7 6 -0.000538933 0.000136328 0.000132855 8 1 -0.000336688 -0.000045262 0.000483795 9 6 0.003949289 -0.000104659 0.000129137 10 1 0.000246531 0.000906847 -0.000327950 11 1 -0.000388959 -0.000137659 -0.000464840 12 1 0.000373495 0.000109932 0.000282645 13 6 -0.000391651 -0.000464201 0.000248673 14 1 -0.000161591 -0.000399135 -0.000316762 15 1 0.000239547 -0.000028099 0.000110671 16 6 0.001567328 0.002503829 0.001392954 17 1 0.000085769 -0.000403350 0.000265833 18 1 -0.000366446 0.000562878 0.000237777 19 6 -0.005762293 0.009796012 -0.002302154 20 6 -0.003543130 0.003519805 -0.000446956 21 8 0.003932282 -0.005175094 0.001854932 22 8 0.002585896 -0.002303722 -0.000044648 23 8 -0.001280528 -0.006598399 0.001233248 ------------------------------------------------------------------- Cartesian Forces: Max 0.009796012 RMS 0.002161748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006782841 RMS 0.000879182 Search for a saddle point. Step number 32 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 13 14 23 24 25 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05706 -0.00056 0.00155 0.00473 0.00904 Eigenvalues --- 0.01118 0.01234 0.01470 0.01882 0.02144 Eigenvalues --- 0.02450 0.02691 0.02915 0.03132 0.03380 Eigenvalues --- 0.03474 0.03668 0.03831 0.03972 0.04061 Eigenvalues --- 0.04097 0.04315 0.04636 0.04800 0.05879 Eigenvalues --- 0.06126 0.06290 0.06701 0.07718 0.08001 Eigenvalues --- 0.08961 0.09595 0.09882 0.10577 0.10584 Eigenvalues --- 0.11865 0.13866 0.16670 0.18349 0.19053 Eigenvalues --- 0.20343 0.21337 0.22617 0.23571 0.24696 Eigenvalues --- 0.26988 0.31536 0.32190 0.38444 0.38938 Eigenvalues --- 0.39075 0.39089 0.39122 0.39235 0.39333 Eigenvalues --- 0.39472 0.39616 0.39825 0.41030 0.44460 Eigenvalues --- 0.61207 0.63142 0.69019 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 -0.61126 -0.56360 -0.17144 -0.14655 -0.14005 D6 D72 D33 D20 D3 1 0.12889 0.11557 -0.11377 -0.11362 0.10678 RFO step: Lambda0=2.438800096D-06 Lambda=-8.84188469D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.05171811 RMS(Int)= 0.00113741 Iteration 2 RMS(Cart)= 0.00135523 RMS(Int)= 0.00049397 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00049397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62518 0.00004 0.00000 -0.00791 -0.00772 2.61745 R2 2.64958 0.00100 0.00000 -0.01529 -0.01518 2.63440 R3 2.05548 -0.00006 0.00000 0.00040 0.00040 2.05588 R4 4.45462 -0.00042 0.00000 0.20108 0.20076 4.65538 R5 2.05529 0.00003 0.00000 -0.00096 -0.00096 2.05432 R6 2.84608 0.00298 0.00000 0.01285 0.01334 2.85942 R7 2.63302 0.00081 0.00000 0.00854 0.00847 2.64149 R8 4.19816 -0.00018 0.00000 -0.16514 -0.16537 4.03280 R9 2.05510 0.00013 0.00000 0.00063 0.00063 2.05573 R10 2.86701 0.00026 0.00000 0.00534 0.00549 2.87250 R11 2.05544 0.00001 0.00000 -0.00006 -0.00006 2.05538 R12 2.04071 0.00006 0.00000 -0.00231 -0.00231 2.03840 R13 2.64543 0.00055 0.00000 -0.00609 -0.00668 2.63875 R14 2.78795 -0.00083 0.00000 -0.01858 -0.01822 2.76973 R15 2.04122 0.00018 0.00000 0.00158 0.00158 2.04280 R16 2.81786 -0.00285 0.00000 -0.00193 -0.00209 2.81576 R17 2.06696 -0.00022 0.00000 0.00012 0.00012 2.06709 R18 2.07424 0.00001 0.00000 -0.00147 -0.00147 2.07277 R19 2.94510 0.00007 0.00000 0.00310 0.00392 2.94902 R20 2.06591 0.00009 0.00000 0.00085 0.00085 2.06676 R21 2.07543 0.00018 0.00000 0.00176 0.00176 2.07719 R22 2.60949 0.00530 0.00000 0.05084 0.05042 2.65990 R23 2.28166 -0.00678 0.00000 -0.02317 -0.02317 2.25849 R24 2.66739 -0.00160 0.00000 -0.01333 -0.01344 2.65395 R25 2.26660 0.00337 0.00000 0.01250 0.01250 2.27910 A1 2.07109 0.00020 0.00000 0.01142 0.01192 2.08302 A2 2.09628 -0.00021 0.00000 -0.00444 -0.00500 2.09128 A3 2.08833 0.00003 0.00000 0.00085 0.00033 2.08866 A4 1.64857 -0.00026 0.00000 -0.03685 -0.03678 1.61180 A5 2.08131 0.00020 0.00000 0.00707 0.00682 2.08812 A6 2.10207 -0.00048 0.00000 0.00189 0.00019 2.10225 A7 1.72269 0.00040 0.00000 0.02419 0.02431 1.74700 A8 1.68777 -0.00002 0.00000 -0.04161 -0.04183 1.64594 A9 2.03167 0.00023 0.00000 0.01249 0.01270 2.04437 A10 1.67003 -0.00033 0.00000 0.01620 0.01668 1.68671 A11 2.08770 -0.00001 0.00000 -0.01373 -0.01401 2.07369 A12 2.07243 -0.00024 0.00000 -0.00683 -0.00787 2.06456 A13 1.71053 0.00007 0.00000 0.00202 0.00195 1.71248 A14 1.76957 0.00006 0.00000 0.02868 0.02852 1.79809 A15 2.01506 0.00034 0.00000 -0.00243 -0.00245 2.01261 A16 2.06216 0.00018 0.00000 0.00520 0.00564 2.06780 A17 2.08650 0.00018 0.00000 -0.00194 -0.00216 2.08434 A18 2.10038 -0.00029 0.00000 -0.00311 -0.00331 2.09708 A19 1.56850 -0.00015 0.00000 -0.05470 -0.05354 1.51497 A20 1.83840 0.00040 0.00000 -0.02000 -0.02073 1.81767 A21 1.75382 -0.00023 0.00000 -0.01582 -0.01539 1.73843 A22 2.21183 0.00008 0.00000 0.02804 0.02627 2.23810 A23 2.08505 -0.00012 0.00000 0.00701 0.00468 2.08973 A24 1.87868 0.00002 0.00000 0.01081 0.00991 1.88859 A25 1.88895 0.00006 0.00000 0.01995 0.01827 1.90722 A26 1.61935 0.00002 0.00000 0.05151 0.05137 1.67072 A27 1.72555 -0.00054 0.00000 -0.03570 -0.03490 1.69065 A28 2.19097 -0.00003 0.00000 0.00485 0.00365 2.19462 A29 1.86042 0.00100 0.00000 -0.00260 -0.00262 1.85779 A30 2.08196 -0.00079 0.00000 -0.02888 -0.02871 2.05324 A31 1.93799 -0.00033 0.00000 0.00562 0.00557 1.94356 A32 1.85026 -0.00001 0.00000 -0.00677 -0.00685 1.84340 A33 1.96926 0.00065 0.00000 0.00613 0.00632 1.97558 A34 1.84187 0.00019 0.00000 -0.00347 -0.00342 1.83845 A35 1.94949 -0.00025 0.00000 -0.00826 -0.00822 1.94127 A36 1.90755 -0.00027 0.00000 0.00627 0.00610 1.91365 A37 1.96441 -0.00028 0.00000 -0.00033 0.00019 1.96460 A38 1.93268 -0.00017 0.00000 -0.01464 -0.01483 1.91785 A39 1.86506 0.00042 0.00000 0.01116 0.01102 1.87608 A40 1.94881 0.00030 0.00000 0.00240 0.00229 1.95109 A41 1.91161 -0.00025 0.00000 0.00165 0.00133 1.91294 A42 1.83468 0.00000 0.00000 0.00048 0.00062 1.83530 A43 1.89334 -0.00102 0.00000 -0.01085 -0.01139 1.88195 A44 2.26540 -0.00037 0.00000 0.00158 0.00181 2.26721 A45 2.12398 0.00139 0.00000 0.00966 0.00989 2.13387 A46 1.88143 0.00053 0.00000 0.00781 0.00807 1.88949 A47 2.28661 0.00014 0.00000 -0.00148 -0.00164 2.28497 A48 2.11480 -0.00067 0.00000 -0.00600 -0.00617 2.10863 A49 1.90270 -0.00052 0.00000 -0.01143 -0.01199 1.89071 D1 -1.15830 0.00022 0.00000 0.02881 0.02879 -1.12951 D2 -2.94844 -0.00013 0.00000 0.02099 0.02099 -2.92745 D3 0.59508 -0.00005 0.00000 -0.04228 -0.04229 0.55280 D4 1.73278 0.00034 0.00000 0.06400 0.06395 1.79672 D5 -0.05737 -0.00001 0.00000 0.05618 0.05615 -0.00122 D6 -2.79703 0.00007 0.00000 -0.00709 -0.00713 -2.80416 D7 0.02036 -0.00014 0.00000 0.04104 0.04097 0.06134 D8 2.88531 0.00012 0.00000 0.04114 0.04114 2.92644 D9 -2.87187 -0.00022 0.00000 0.00680 0.00666 -2.86522 D10 -0.00693 0.00004 0.00000 0.00690 0.00682 -0.00012 D11 -1.27609 -0.00002 0.00000 -0.06199 -0.06150 -1.33760 D12 0.96277 0.00009 0.00000 -0.05558 -0.05427 0.90849 D13 2.91291 0.00015 0.00000 -0.05589 -0.05518 2.85772 D14 0.82727 0.00020 0.00000 -0.05860 -0.05881 0.76846 D15 3.06613 0.00032 0.00000 -0.05219 -0.05158 3.01455 D16 -1.26692 0.00038 0.00000 -0.05250 -0.05249 -1.31941 D17 2.88849 0.00052 0.00000 -0.05031 -0.05090 2.83758 D18 -1.15584 0.00064 0.00000 -0.04390 -0.04367 -1.19951 D19 0.79430 0.00070 0.00000 -0.04421 -0.04458 0.74972 D20 -0.53931 -0.00005 0.00000 0.01365 0.01381 -0.52550 D21 -2.73440 -0.00010 0.00000 0.02221 0.02215 -2.71225 D22 1.55976 -0.00024 0.00000 0.02283 0.02290 1.58266 D23 1.19196 -0.00047 0.00000 -0.05497 -0.05459 1.13737 D24 -1.00312 -0.00052 0.00000 -0.04641 -0.04626 -1.04938 D25 -2.99215 -0.00066 0.00000 -0.04579 -0.04550 -3.03765 D26 2.99324 0.00003 0.00000 -0.04677 -0.04672 2.94653 D27 0.79816 -0.00002 0.00000 -0.03821 -0.03838 0.75978 D28 -1.19087 -0.00016 0.00000 -0.03760 -0.03763 -1.22850 D29 1.20663 -0.00006 0.00000 0.03174 0.03172 1.23835 D30 -1.65603 -0.00040 0.00000 0.03144 0.03135 -1.62468 D31 2.99678 -0.00018 0.00000 0.04077 0.04064 3.03743 D32 0.13412 -0.00052 0.00000 0.04046 0.04028 0.17440 D33 -0.64893 0.00014 0.00000 -0.00976 -0.00957 -0.65850 D34 2.77160 -0.00021 0.00000 -0.01007 -0.00993 2.76166 D35 -1.07370 0.00041 0.00000 -0.05040 -0.05132 -1.12502 D36 1.17686 0.00041 0.00000 -0.01466 -0.01425 1.16260 D37 -3.00815 -0.00048 0.00000 -0.03869 -0.03902 -3.04717 D38 3.09707 0.00048 0.00000 -0.04031 -0.04110 3.05597 D39 -0.93556 0.00048 0.00000 -0.00456 -0.00403 -0.93959 D40 1.16262 -0.00041 0.00000 -0.02860 -0.02879 1.13383 D41 1.03577 0.00008 0.00000 -0.04601 -0.04703 0.98874 D42 -2.99686 0.00008 0.00000 -0.01027 -0.00996 -3.00682 D43 -0.89868 -0.00081 0.00000 -0.03430 -0.03473 -0.93341 D44 2.84308 -0.00031 0.00000 -0.02271 -0.02266 2.82042 D45 -1.44812 -0.00026 0.00000 -0.02778 -0.02776 -1.47588 D46 0.63912 -0.00022 0.00000 -0.02098 -0.02114 0.61798 D47 1.04459 0.00013 0.00000 -0.05718 -0.05726 0.98733 D48 3.03657 0.00018 0.00000 -0.06224 -0.06236 2.97421 D49 -1.15938 0.00022 0.00000 -0.05545 -0.05574 -1.21511 D50 -0.78223 -0.00010 0.00000 -0.07432 -0.07435 -0.85659 D51 1.20975 -0.00005 0.00000 -0.07939 -0.07946 1.13030 D52 -2.98619 -0.00001 0.00000 -0.07260 -0.07283 -3.05903 D53 0.05799 -0.00012 0.00000 0.05787 0.05794 0.11594 D54 -1.81539 -0.00019 0.00000 -0.03160 -0.03132 -1.84671 D55 1.89956 -0.00028 0.00000 0.02454 0.02468 1.92424 D56 1.83180 0.00004 0.00000 -0.01860 -0.01944 1.81236 D57 -0.04159 -0.00003 0.00000 -0.10806 -0.10870 -0.15029 D58 -2.60982 -0.00012 0.00000 -0.05193 -0.05271 -2.66252 D59 -1.80203 -0.00004 0.00000 0.07967 0.07998 -1.72206 D60 2.60776 -0.00010 0.00000 -0.00979 -0.00928 2.59848 D61 0.03953 -0.00020 0.00000 0.04634 0.04671 0.08625 D62 -1.88461 -0.00003 0.00000 0.00651 0.00745 -1.87717 D63 1.22834 0.00012 0.00000 0.02025 0.02106 1.24940 D64 2.72571 0.00031 0.00000 0.07831 0.07804 2.80374 D65 -0.44453 0.00046 0.00000 0.09205 0.09165 -0.35288 D66 0.03421 0.00032 0.00000 -0.01842 -0.01846 0.01575 D67 -3.13603 0.00047 0.00000 -0.00469 -0.00485 -3.14087 D68 1.85481 0.00043 0.00000 -0.05038 -0.05127 1.80354 D69 -1.25366 0.00006 0.00000 -0.06446 -0.06525 -1.31892 D70 -0.10237 0.00028 0.00000 -0.05748 -0.05708 -0.15945 D71 3.07234 -0.00009 0.00000 -0.07156 -0.07107 3.00128 D72 -2.71326 -0.00005 0.00000 -0.01800 -0.01816 -2.73142 D73 0.46145 -0.00042 0.00000 -0.03208 -0.03214 0.42931 D74 -0.05899 0.00010 0.00000 0.01440 0.01442 -0.04458 D75 2.12733 -0.00010 0.00000 -0.00351 -0.00339 2.12394 D76 -2.13102 -0.00008 0.00000 -0.00049 -0.00045 -2.13147 D77 -2.25679 0.00023 0.00000 0.00862 0.00855 -2.24824 D78 -0.07046 0.00002 0.00000 -0.00928 -0.00925 -0.07972 D79 1.95438 0.00005 0.00000 -0.00626 -0.00632 1.94806 D80 1.99484 0.00031 0.00000 0.01386 0.01383 2.00867 D81 -2.10202 0.00011 0.00000 -0.00404 -0.00398 -2.10600 D82 -0.07718 0.00013 0.00000 -0.00103 -0.00104 -0.07822 D83 0.12517 -0.00012 0.00000 0.04578 0.04541 0.17059 D84 -3.04633 0.00018 0.00000 0.05836 0.05796 -2.98836 D85 -0.10032 -0.00006 0.00000 -0.01782 -0.01767 -0.11799 D86 3.06653 -0.00021 0.00000 -0.02999 -0.02970 3.03682 Item Value Threshold Converged? Maximum Force 0.006783 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.178417 0.001800 NO RMS Displacement 0.051929 0.001200 NO Predicted change in Energy=-4.670459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653786 -1.164486 0.673068 2 6 0 0.668169 -1.484703 0.934582 3 6 0 0.052368 1.067801 0.149877 4 6 0 -0.981629 0.140920 0.309964 5 1 0 -1.389219 -1.957342 0.554331 6 1 0 -1.971243 0.352061 -0.088898 7 6 0 1.342755 -1.036692 -1.392034 8 1 0 0.898363 -1.987707 -1.640275 9 6 0 0.846837 0.242745 -1.650769 10 1 0 -0.012570 0.474775 -2.264079 11 1 0 -0.186412 2.059617 -0.227865 12 1 0 0.961779 -2.527862 1.020616 13 6 0 1.232267 1.003152 1.106037 14 1 0 2.100237 1.533854 0.704161 15 1 0 0.926916 1.574770 1.990981 16 6 0 1.604689 -0.453243 1.525021 17 1 0 2.638696 -0.698268 1.266302 18 1 0 1.552210 -0.547124 2.618947 19 6 0 2.030897 1.141683 -1.751383 20 6 0 2.793838 -0.937492 -1.211136 21 8 0 3.162439 0.411328 -1.342213 22 8 0 3.619941 -1.783446 -0.973515 23 8 0 2.097703 2.286953 -2.086437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385097 0.000000 3 C 2.399060 2.740484 0.000000 4 C 1.394063 2.398881 1.397815 0.000000 5 H 1.087925 2.144953 3.375388 2.151406 0.000000 6 H 2.148535 3.374568 2.159699 1.087662 2.466949 7 C 2.875266 2.463518 2.910581 3.112287 3.478450 8 H 2.904895 2.633608 3.640945 3.445120 3.170213 9 C 3.103609 3.114489 2.134063 2.682933 3.834422 10 H 3.424204 3.812400 2.486580 2.770601 3.969105 11 H 3.380082 3.826721 1.087844 2.145467 4.265505 12 H 2.142343 1.087101 3.809725 3.377019 2.463759 13 C 2.905738 2.556761 1.520060 2.505696 3.992629 14 H 3.855729 3.348970 2.172143 3.404931 4.938340 15 H 3.426228 3.247046 2.100361 2.919638 4.461419 16 C 2.516426 1.513142 2.571828 2.918636 3.488271 17 H 3.377827 2.147439 3.324830 3.837391 4.279751 18 H 3.005660 2.120771 3.309654 3.496447 3.860486 19 C 4.289977 3.996166 2.744964 3.784969 5.159212 20 C 3.935462 3.069530 3.659128 4.210804 4.653486 21 O 4.594357 3.872997 3.511386 4.469463 5.470380 22 O 4.621590 3.527469 4.703105 5.150238 5.239870 23 O 5.205573 5.039396 3.266623 4.453142 6.094778 6 7 8 9 10 6 H 0.000000 7 C 3.822223 0.000000 8 H 4.014464 1.078674 0.000000 9 C 3.223813 1.396366 2.231071 0.000000 10 H 2.929654 2.209503 2.698657 1.081003 0.000000 11 H 2.474001 3.644280 4.421817 2.528495 2.586139 12 H 4.257652 2.861750 2.715904 3.850425 4.555701 13 C 3.480555 3.227001 4.074182 2.885612 3.631320 14 H 4.313065 3.402282 4.397985 2.963726 3.794213 15 H 3.770973 4.293885 5.087050 3.878537 4.494236 16 C 4.005064 2.986341 3.587837 3.338320 4.223035 17 H 4.918465 2.976700 3.624859 3.550432 4.568242 18 H 4.533837 4.046173 4.543541 4.399081 5.228456 19 C 4.405052 2.312572 3.329874 1.490038 2.209837 20 C 5.062447 1.465676 2.209059 2.318847 3.313475 21 O 5.284789 2.326046 3.312136 2.342144 3.306742 22 O 6.050147 2.432771 2.809498 3.500604 4.467690 23 O 4.928518 3.478327 4.462084 2.435828 2.787256 11 12 13 14 15 11 H 0.000000 12 H 4.891013 0.000000 13 C 2.215414 3.542389 0.000000 14 H 2.524652 4.230102 1.093856 0.000000 15 H 2.529398 4.215971 1.096864 1.741913 0.000000 16 C 3.548960 2.229753 1.560556 2.206339 2.188455 17 H 4.221339 2.493957 2.213269 2.363961 2.936333 18 H 4.233467 2.612775 2.189661 2.880487 2.299515 19 C 2.842564 4.721499 2.970160 2.487630 3.925764 20 C 4.339513 3.296428 3.402043 3.202654 4.477769 21 O 3.895309 4.366314 3.173287 2.564368 4.178677 22 O 5.460170 3.405370 4.217897 4.016040 5.226685 23 O 2.953499 5.841793 3.548100 2.890433 4.301544 16 17 18 19 20 16 C 0.000000 17 H 1.093683 0.000000 18 H 1.099201 1.741535 0.000000 19 C 3.668823 3.586261 4.709670 0.000000 20 C 3.022437 2.493792 4.045190 2.279675 0.000000 21 O 3.375662 2.882683 4.382037 1.407560 1.404408 22 O 3.474674 2.675301 4.325481 3.418556 1.206046 23 O 4.560083 4.521623 5.519981 1.195142 3.412887 21 22 23 21 O 0.000000 22 O 2.272065 0.000000 23 O 2.281556 4.485972 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.439151 -0.360054 -0.734420 2 6 0 -1.687929 -1.261326 0.001696 3 6 0 -1.127472 1.413192 0.209286 4 6 0 -2.186466 1.004950 -0.606652 5 1 0 -3.071292 -0.717216 -1.544614 6 1 0 -2.625230 1.698675 -1.320262 7 6 0 0.387028 -0.649768 -1.177065 8 1 0 0.021674 -1.241690 -2.001492 9 6 0 0.442976 0.741362 -1.069996 10 1 0 0.241901 1.444552 -1.866025 11 1 0 -0.862920 2.468030 0.236349 12 1 0 -1.736276 -2.321233 -0.235047 13 6 0 -0.872572 0.645958 1.496517 14 1 0 0.136590 0.829541 1.876531 15 1 0 -1.547376 1.085782 2.241034 16 6 0 -1.158378 -0.882782 1.367667 17 1 0 -0.274505 -1.482301 1.603225 18 1 0 -1.913466 -1.180555 2.108892 19 6 0 1.569974 1.048207 -0.144829 20 6 0 1.370791 -1.220201 -0.252389 21 8 0 2.002259 -0.164210 0.424732 22 8 0 1.661812 -2.366730 -0.017176 23 8 0 2.065691 2.098338 0.137760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1998391 0.8641472 0.6645902 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.8786541941 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= 215 RedAO= T EigKep= 7.98D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999331 -0.020854 -0.001992 0.029980 Ang= -4.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677712474 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491964 -0.007599848 0.002617235 2 6 0.001868206 0.003142487 -0.001424774 3 6 -0.002281380 0.001507506 0.001359110 4 6 -0.002456365 0.005819920 -0.001840420 5 1 -0.000038079 -0.000010031 -0.000362471 6 1 -0.000068601 0.000680648 0.000326766 7 6 0.000134857 -0.004738805 0.002599487 8 1 -0.001257433 0.000366866 -0.000986029 9 6 0.002740510 0.002239658 -0.000641954 10 1 -0.000826540 -0.000239744 0.000202965 11 1 0.000290276 0.000040142 -0.000441858 12 1 0.000583300 0.000154281 0.000778853 13 6 0.000182166 -0.000528124 0.000953029 14 1 -0.000928291 -0.000406282 0.000227720 15 1 0.000106952 -0.000734496 0.000846598 16 6 -0.000113666 -0.000566443 -0.001138036 17 1 0.000260992 0.000546558 0.000706763 18 1 -0.000953662 0.000009157 -0.000346124 19 6 0.004763738 -0.011968400 0.002108648 20 6 0.004038353 -0.003161303 0.000215548 21 8 -0.005479453 0.005292323 -0.003935066 22 8 -0.002532694 0.001932158 -0.000506995 23 8 0.001474850 0.008221772 -0.001318997 ------------------------------------------------------------------- Cartesian Forces: Max 0.011968400 RMS 0.002796786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008333718 RMS 0.001245589 Search for a saddle point. Step number 33 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 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05711 0.00037 0.00155 0.00518 0.00983 Eigenvalues --- 0.01119 0.01238 0.01475 0.01885 0.02264 Eigenvalues --- 0.02469 0.02696 0.02906 0.03128 0.03382 Eigenvalues --- 0.03501 0.03722 0.03824 0.03943 0.04055 Eigenvalues --- 0.04099 0.04298 0.04651 0.04788 0.05889 Eigenvalues --- 0.06096 0.06245 0.06697 0.07725 0.07993 Eigenvalues --- 0.08977 0.09633 0.10002 0.10578 0.10643 Eigenvalues --- 0.12031 0.13822 0.16910 0.18322 0.19004 Eigenvalues --- 0.20284 0.21371 0.22724 0.23581 0.24650 Eigenvalues --- 0.26961 0.31513 0.32200 0.38444 0.38931 Eigenvalues --- 0.39075 0.39087 0.39118 0.39228 0.39331 Eigenvalues --- 0.39469 0.39617 0.39824 0.40961 0.44309 Eigenvalues --- 0.61640 0.63211 0.68784 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 -0.59087 -0.58530 -0.16984 -0.14437 -0.13695 D6 D72 D20 D3 D33 1 0.12995 0.11800 -0.11620 0.11309 -0.11130 RFO step: Lambda0=6.892895259D-05 Lambda=-2.49181710D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.05501402 RMS(Int)= 0.00115241 Iteration 2 RMS(Cart)= 0.00142073 RMS(Int)= 0.00050950 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00050950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61745 0.00065 0.00000 0.00858 0.00850 2.62595 R2 2.63440 0.00599 0.00000 0.01232 0.01227 2.64667 R3 2.05588 0.00007 0.00000 -0.00026 -0.00026 2.05562 R4 4.65538 0.00040 0.00000 -0.20150 -0.20189 4.45349 R5 2.05432 0.00007 0.00000 0.00044 0.00044 2.05476 R6 2.85942 -0.00132 0.00000 0.00133 0.00180 2.86122 R7 2.64149 -0.00010 0.00000 -0.00710 -0.00707 2.63442 R8 4.03280 0.00314 0.00000 0.17999 0.17990 4.21270 R9 2.05573 0.00012 0.00000 -0.00048 -0.00048 2.05524 R10 2.87250 0.00074 0.00000 -0.00645 -0.00626 2.86624 R11 2.05538 0.00007 0.00000 0.00007 0.00007 2.05545 R12 2.03840 0.00042 0.00000 0.00185 0.00185 2.04025 R13 2.63875 0.00314 0.00000 0.00340 0.00282 2.64157 R14 2.76973 0.00081 0.00000 0.01599 0.01616 2.78588 R15 2.04280 0.00049 0.00000 -0.00094 -0.00094 2.04186 R16 2.81576 0.00114 0.00000 -0.01237 -0.01244 2.80333 R17 2.06709 -0.00102 0.00000 -0.00042 -0.00042 2.06667 R18 2.07277 0.00027 0.00000 0.00139 0.00139 2.07417 R19 2.94902 -0.00074 0.00000 -0.00449 -0.00366 2.94536 R20 2.06676 -0.00004 0.00000 -0.00030 -0.00030 2.06646 R21 2.07719 -0.00030 0.00000 -0.00152 -0.00152 2.07567 R22 2.65990 -0.00672 0.00000 -0.00687 -0.00708 2.65282 R23 2.25849 0.00833 0.00000 0.00741 0.00741 2.26590 R24 2.65395 0.00144 0.00000 -0.00552 -0.00561 2.64834 R25 2.27910 -0.00319 0.00000 -0.00408 -0.00408 2.27501 A1 2.08302 -0.00071 0.00000 -0.00821 -0.00781 2.07521 A2 2.09128 0.00042 0.00000 0.00369 0.00333 2.09461 A3 2.08866 0.00030 0.00000 -0.00021 -0.00055 2.08811 A4 1.61180 0.00015 0.00000 0.02693 0.02718 1.63898 A5 2.08812 -0.00038 0.00000 0.00019 -0.00029 2.08783 A6 2.10225 0.00023 0.00000 -0.00863 -0.01020 2.09206 A7 1.74700 -0.00053 0.00000 -0.01779 -0.01746 1.72954 A8 1.64594 0.00113 0.00000 0.04985 0.04970 1.69565 A9 2.04437 -0.00009 0.00000 -0.01118 -0.01121 2.03316 A10 1.68671 -0.00016 0.00000 -0.02073 -0.02032 1.66639 A11 2.07369 -0.00019 0.00000 0.01123 0.01065 2.08433 A12 2.06456 -0.00026 0.00000 0.00963 0.00848 2.07304 A13 1.71248 0.00024 0.00000 0.00089 0.00111 1.71359 A14 1.79809 0.00013 0.00000 -0.03619 -0.03650 1.76159 A15 2.01261 0.00034 0.00000 0.00933 0.00922 2.02183 A16 2.06780 -0.00097 0.00000 -0.00095 -0.00038 2.06742 A17 2.08434 0.00102 0.00000 0.00317 0.00280 2.08714 A18 2.09708 0.00000 0.00000 0.00139 0.00109 2.09816 A19 1.51497 -0.00029 0.00000 0.04722 0.04843 1.56339 A20 1.81767 -0.00015 0.00000 0.03076 0.02946 1.84713 A21 1.73843 0.00159 0.00000 -0.00168 -0.00106 1.73737 A22 2.23810 0.00051 0.00000 -0.01928 -0.02093 2.21716 A23 2.08973 0.00051 0.00000 -0.00230 -0.00375 2.08598 A24 1.88859 -0.00135 0.00000 -0.00984 -0.01047 1.87811 A25 1.90722 -0.00014 0.00000 -0.01996 -0.02173 1.88549 A26 1.67072 -0.00118 0.00000 -0.05331 -0.05306 1.61766 A27 1.69065 0.00207 0.00000 0.02561 0.02664 1.71729 A28 2.19462 0.00051 0.00000 0.00758 0.00639 2.20101 A29 1.85779 -0.00075 0.00000 0.01076 0.01040 1.86819 A30 2.05324 -0.00003 0.00000 0.01739 0.01721 2.07045 A31 1.94356 -0.00014 0.00000 -0.00556 -0.00568 1.93788 A32 1.84340 0.00003 0.00000 0.00711 0.00710 1.85051 A33 1.97558 0.00078 0.00000 -0.00290 -0.00269 1.97288 A34 1.83845 0.00028 0.00000 0.00245 0.00250 1.84095 A35 1.94127 -0.00066 0.00000 0.00498 0.00497 1.94624 A36 1.91365 -0.00030 0.00000 -0.00571 -0.00582 1.90784 A37 1.96460 0.00048 0.00000 0.00159 0.00207 1.96667 A38 1.91785 0.00037 0.00000 0.00996 0.00984 1.92768 A39 1.87608 -0.00047 0.00000 -0.00947 -0.00968 1.86640 A40 1.95109 -0.00040 0.00000 -0.00010 -0.00036 1.95073 A41 1.91294 -0.00017 0.00000 -0.00451 -0.00461 1.90833 A42 1.83530 0.00016 0.00000 0.00202 0.00213 1.83742 A43 1.88195 0.00115 0.00000 0.00226 0.00191 1.88386 A44 2.26721 0.00072 0.00000 0.00594 0.00612 2.27334 A45 2.13387 -0.00187 0.00000 -0.00824 -0.00808 2.12579 A46 1.88949 -0.00055 0.00000 -0.00132 -0.00131 1.88818 A47 2.28497 -0.00025 0.00000 -0.00551 -0.00552 2.27945 A48 2.10863 0.00081 0.00000 0.00676 0.00675 2.11538 A49 1.89071 0.00155 0.00000 0.00629 0.00585 1.89656 D1 -1.12951 -0.00096 0.00000 -0.03111 -0.03068 -1.16019 D2 -2.92745 -0.00037 0.00000 -0.02644 -0.02648 -2.95393 D3 0.55280 0.00047 0.00000 0.04209 0.04200 0.59479 D4 1.79672 -0.00094 0.00000 -0.05598 -0.05566 1.74106 D5 -0.00122 -0.00035 0.00000 -0.05130 -0.05146 -0.05268 D6 -2.80416 0.00048 0.00000 0.01722 0.01702 -2.78714 D7 0.06134 -0.00012 0.00000 -0.04097 -0.04106 0.02028 D8 2.92644 0.00006 0.00000 -0.02641 -0.02653 2.89991 D9 -2.86522 -0.00016 0.00000 -0.01663 -0.01667 -2.88189 D10 -0.00012 0.00003 0.00000 -0.00207 -0.00214 -0.00226 D11 -1.33760 0.00112 0.00000 0.06627 0.06631 -1.27129 D12 0.90849 0.00155 0.00000 0.06337 0.06481 0.97331 D13 2.85772 0.00060 0.00000 0.06096 0.06165 2.91937 D14 0.76846 0.00068 0.00000 0.06997 0.06938 0.83784 D15 3.01455 0.00111 0.00000 0.06708 0.06788 3.08243 D16 -1.31941 0.00016 0.00000 0.06467 0.06472 -1.25469 D17 2.83758 0.00077 0.00000 0.06733 0.06645 2.90403 D18 -1.19951 0.00120 0.00000 0.06443 0.06495 -1.13456 D19 0.74972 0.00025 0.00000 0.06202 0.06179 0.81151 D20 -0.52550 -0.00053 0.00000 -0.02667 -0.02650 -0.55200 D21 -2.71225 -0.00064 0.00000 -0.03534 -0.03519 -2.74744 D22 1.58266 -0.00077 0.00000 -0.03767 -0.03742 1.54524 D23 1.13737 0.00035 0.00000 0.03342 0.03326 1.17063 D24 -1.04938 0.00023 0.00000 0.02476 0.02457 -1.02481 D25 -3.03765 0.00011 0.00000 0.02242 0.02234 -3.01531 D26 2.94653 0.00034 0.00000 0.03806 0.03784 2.98437 D27 0.75978 0.00023 0.00000 0.02939 0.02915 0.78893 D28 -1.22850 0.00010 0.00000 0.02706 0.02692 -1.20157 D29 1.23835 0.00005 0.00000 -0.03311 -0.03344 1.20491 D30 -1.62468 -0.00030 0.00000 -0.04806 -0.04834 -1.67302 D31 3.03743 0.00018 0.00000 -0.04155 -0.04173 2.99569 D32 0.17440 -0.00016 0.00000 -0.05651 -0.05663 0.11777 D33 -0.65850 0.00007 0.00000 0.01911 0.01920 -0.63930 D34 2.76166 -0.00028 0.00000 0.00416 0.00430 2.76596 D35 -1.12502 -0.00028 0.00000 0.06991 0.06854 -1.05648 D36 1.16260 -0.00041 0.00000 0.04047 0.04062 1.20323 D37 -3.04717 -0.00030 0.00000 0.05264 0.05213 -2.99504 D38 3.05597 -0.00010 0.00000 0.06296 0.06199 3.11796 D39 -0.93959 -0.00023 0.00000 0.03352 0.03407 -0.90552 D40 1.13383 -0.00011 0.00000 0.04568 0.04557 1.17940 D41 0.98874 -0.00058 0.00000 0.06312 0.06200 1.05073 D42 -3.00682 -0.00071 0.00000 0.03368 0.03408 -2.97274 D43 -0.93341 -0.00059 0.00000 0.04584 0.04558 -0.88783 D44 2.82042 0.00042 0.00000 -0.00280 -0.00285 2.81757 D45 -1.47588 0.00071 0.00000 0.00133 0.00126 -1.47462 D46 0.61798 0.00080 0.00000 -0.00266 -0.00278 0.61520 D47 0.98733 0.00063 0.00000 0.04076 0.04072 1.02804 D48 2.97421 0.00092 0.00000 0.04490 0.04482 3.01903 D49 -1.21511 0.00101 0.00000 0.04090 0.04079 -1.17433 D50 -0.85659 0.00016 0.00000 0.05637 0.05641 -0.80018 D51 1.13030 0.00044 0.00000 0.06051 0.06051 1.19081 D52 -3.05903 0.00053 0.00000 0.05651 0.05648 -3.00255 D53 0.11594 -0.00084 0.00000 -0.07197 -0.07222 0.04372 D54 -1.84671 0.00061 0.00000 0.01624 0.01660 -1.83011 D55 1.92424 0.00112 0.00000 -0.04618 -0.04637 1.87787 D56 1.81236 -0.00116 0.00000 0.00901 0.00793 1.82029 D57 -0.15029 0.00029 0.00000 0.09723 0.09675 -0.05355 D58 -2.66252 0.00080 0.00000 0.03480 0.03377 -2.62875 D59 -1.72206 -0.00207 0.00000 -0.07926 -0.07925 -1.80131 D60 2.59848 -0.00062 0.00000 0.00895 0.00957 2.60804 D61 0.08625 -0.00011 0.00000 -0.05348 -0.05341 0.03284 D62 -1.87717 -0.00045 0.00000 0.00422 0.00525 -1.87191 D63 1.24940 0.00008 0.00000 -0.00121 -0.00018 1.24922 D64 2.80374 -0.00113 0.00000 -0.04948 -0.04994 2.75381 D65 -0.35288 -0.00060 0.00000 -0.05491 -0.05537 -0.40824 D66 0.01575 -0.00036 0.00000 0.03428 0.03390 0.04965 D67 -3.14087 0.00017 0.00000 0.02885 0.02847 -3.11240 D68 1.80354 0.00053 0.00000 0.04557 0.04459 1.84814 D69 -1.31892 0.00065 0.00000 0.04792 0.04711 -1.27180 D70 -0.15945 0.00011 0.00000 0.05482 0.05513 -0.10432 D71 3.00128 0.00022 0.00000 0.05716 0.05765 3.05893 D72 -2.73142 0.00031 0.00000 0.00225 0.00206 -2.72935 D73 0.42931 0.00043 0.00000 0.00459 0.00458 0.43389 D74 -0.04458 -0.00020 0.00000 0.00936 0.00928 -0.03530 D75 2.12394 0.00034 0.00000 0.02371 0.02369 2.14763 D76 -2.13147 0.00020 0.00000 0.02334 0.02323 -2.10824 D77 -2.24824 -0.00010 0.00000 0.01510 0.01504 -2.23320 D78 -0.07972 0.00045 0.00000 0.02946 0.02945 -0.05027 D79 1.94806 0.00030 0.00000 0.02908 0.02899 1.97705 D80 2.00867 0.00012 0.00000 0.01264 0.01262 2.02128 D81 -2.10600 0.00067 0.00000 0.02700 0.02703 -2.07897 D82 -0.07822 0.00053 0.00000 0.02662 0.02657 -0.05165 D83 0.17059 -0.00019 0.00000 -0.03396 -0.03420 0.13639 D84 -2.98836 -0.00026 0.00000 -0.03591 -0.03628 -3.02464 D85 -0.11799 0.00029 0.00000 0.00141 0.00158 -0.11641 D86 3.03682 -0.00017 0.00000 0.00630 0.00652 3.04334 Item Value Threshold Converged? Maximum Force 0.008334 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.199993 0.001800 NO RMS Displacement 0.054991 0.001200 NO Predicted change in Energy=-1.502189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629081 -1.172301 0.662190 2 6 0 0.715325 -1.452780 0.874032 3 6 0 -0.004471 1.099012 0.196829 4 6 0 -1.003215 0.135261 0.327722 5 1 0 -1.340841 -1.984902 0.534291 6 1 0 -2.001826 0.325798 -0.059001 7 6 0 1.317321 -1.057561 -1.369931 8 1 0 0.839651 -1.983563 -1.652772 9 6 0 0.879964 0.238133 -1.659587 10 1 0 0.016460 0.500841 -2.253588 11 1 0 -0.258213 2.081751 -0.193925 12 1 0 1.041670 -2.486412 0.960053 13 6 0 1.187147 1.047559 1.133802 14 1 0 2.026065 1.624039 0.733905 15 1 0 0.878311 1.574075 2.046014 16 6 0 1.614679 -0.406456 1.497605 17 1 0 2.659897 -0.598361 1.239752 18 1 0 1.555653 -0.541380 2.586084 19 6 0 2.087285 1.096143 -1.742311 20 6 0 2.783689 -1.011340 -1.225108 21 8 0 3.195243 0.320965 -1.365188 22 8 0 3.577232 -1.889278 -1.004075 23 8 0 2.197301 2.252052 -2.041508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389594 0.000000 3 C 2.401159 2.736485 0.000000 4 C 1.400558 2.402854 1.394073 0.000000 5 H 1.087787 2.150906 3.377912 2.156792 0.000000 6 H 2.156119 3.378876 2.157020 1.087696 2.475526 7 C 2.816232 2.356685 2.975345 3.112834 3.398801 8 H 2.859085 2.584943 3.692673 3.436266 3.088331 9 C 3.107602 3.050495 2.229264 2.739771 3.832357 10 H 3.423140 3.753272 2.522457 2.799383 3.974097 11 H 3.385163 3.818535 1.087589 2.148480 4.270836 12 H 2.146397 1.087335 3.812110 3.384459 2.471669 13 C 2.906696 2.557692 1.516746 2.505941 3.993239 14 H 3.856743 3.347311 2.164989 3.399703 4.939672 15 H 3.424877 3.249916 2.103444 2.926236 4.458280 16 C 2.513742 1.514092 2.565170 2.918125 3.486340 17 H 3.388268 2.155259 3.326803 3.845567 4.292560 18 H 2.978673 2.113746 3.291414 3.479346 3.831878 19 C 4.278564 3.901862 2.852317 3.841812 5.140797 20 C 3.903178 2.979830 3.774828 4.250484 4.588578 21 O 4.578816 3.782891 3.644643 4.530726 5.431491 22 O 4.580781 3.450844 4.816704 5.181981 5.153945 23 O 5.198520 4.941903 3.344765 4.509696 6.091384 6 7 8 9 10 6 H 0.000000 7 C 3.827396 0.000000 8 H 3.993400 1.079651 0.000000 9 C 3.297617 1.397858 2.222072 0.000000 10 H 2.986692 2.213980 2.685309 1.080506 0.000000 11 H 2.478257 3.704130 4.456491 2.615825 2.610926 12 H 4.267302 2.747075 2.668431 3.783095 4.505799 13 C 3.480412 3.273707 4.132003 2.924476 3.625441 14 H 4.305582 3.481296 4.485376 2.993841 3.771631 15 H 3.779481 4.334388 5.132183 3.939064 4.514554 16 C 4.004788 2.955524 3.607328 3.305021 4.177194 17 H 4.926712 2.970491 3.687652 3.503434 4.516573 18 H 4.517093 3.996661 4.534363 4.369201 5.184377 19 C 4.488629 2.317316 3.324032 1.483457 2.214521 20 C 5.103812 1.474226 2.215265 2.318215 3.316929 21 O 5.358701 2.329580 3.307924 2.335390 3.305491 22 O 6.076645 2.435733 2.814968 3.497260 4.466883 23 O 5.027271 3.489831 4.464836 2.436618 2.804958 11 12 13 14 15 11 H 0.000000 12 H 4.887686 0.000000 13 C 2.218440 3.541229 0.000000 14 H 2.507647 4.232728 1.093632 0.000000 15 H 2.562567 4.206370 1.097602 1.743980 0.000000 16 C 3.544033 2.223403 1.558619 2.208028 2.183001 17 H 4.213525 2.502324 2.211169 2.365731 2.922941 18 H 4.230765 2.586755 2.183952 2.888061 2.285961 19 C 2.978302 4.607687 3.014074 2.532601 4.005178 20 C 4.459116 3.159968 3.514608 3.370007 4.584220 21 O 4.049516 4.233909 3.287148 2.733344 4.309845 22 O 5.579968 3.262428 4.348337 4.215458 5.346216 23 O 3.077680 5.726944 3.543136 2.850726 4.348244 16 17 18 19 20 16 C 0.000000 17 H 1.093525 0.000000 18 H 1.098396 1.742186 0.000000 19 C 3.602530 3.477345 4.658231 0.000000 20 C 3.024176 2.502281 4.031640 2.279026 0.000000 21 O 3.350061 2.813800 4.363994 1.403814 1.401440 22 O 3.508387 2.746403 4.335072 3.417260 1.203886 23 O 4.464576 4.370985 5.443306 1.199062 3.414687 21 22 23 21 O 0.000000 22 O 2.271891 0.000000 23 O 2.276487 4.486768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.376941 -0.580995 -0.718671 2 6 0 -1.512962 -1.338808 0.062504 3 6 0 -1.305627 1.388696 0.140493 4 6 0 -2.282622 0.815611 -0.672214 5 1 0 -2.951415 -1.055320 -1.511309 6 1 0 -2.783207 1.413171 -1.430778 7 6 0 0.406120 -0.682341 -1.137554 8 1 0 0.093587 -1.305062 -1.962290 9 6 0 0.422227 0.714820 -1.096451 10 1 0 0.164738 1.378776 -1.909072 11 1 0 -1.126427 2.460040 0.086095 12 1 0 -1.452390 -2.413547 -0.090996 13 6 0 -0.982593 0.730921 1.468462 14 1 0 -0.011291 1.063551 1.845238 15 1 0 -1.721281 1.114220 2.184110 16 6 0 -1.073555 -0.824189 1.416964 17 1 0 -0.133998 -1.295584 1.718321 18 1 0 -1.817829 -1.169404 2.147277 19 6 0 1.515471 1.110023 -0.174888 20 6 0 1.448939 -1.167671 -0.215423 21 8 0 2.028924 -0.057069 0.412442 22 8 0 1.804770 -2.287849 0.045204 23 8 0 1.939904 2.196512 0.102862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955433 0.8598711 0.6619000 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.5133198412 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= 215 RedAO= T EigKep= 7.74D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999209 0.023823 0.002101 -0.031765 Ang= 4.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679107458 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000762962 -0.002615599 0.000856736 2 6 0.000042789 0.001491438 -0.000455245 3 6 -0.000904674 0.000207370 0.000822015 4 6 -0.000495630 0.001877812 -0.000765493 5 1 -0.000022277 0.000003710 -0.000070487 6 1 -0.000014458 0.000238288 0.000160873 7 6 -0.000283422 -0.000800512 0.000651675 8 1 -0.000414126 0.000194023 -0.000167943 9 6 0.000934413 0.000069238 -0.000229376 10 1 -0.000217304 -0.000089217 0.000056287 11 1 0.000118884 -0.000037834 -0.000235001 12 1 0.000298182 0.000097763 0.000069668 13 6 -0.000018151 -0.000055202 0.000095115 14 1 -0.000197220 -0.000089033 -0.000014818 15 1 0.000196234 -0.000123954 0.000193759 16 6 -0.000077229 -0.000441558 -0.000455016 17 1 0.000002664 0.000124899 0.000278782 18 1 -0.000418472 -0.000049434 -0.000144227 19 6 0.001770786 -0.005382354 0.001330672 20 6 0.001799079 -0.001612366 0.000257616 21 8 -0.002416752 0.002482092 -0.001234959 22 8 -0.001226359 0.001009468 -0.000365246 23 8 0.000780080 0.003500961 -0.000635384 ------------------------------------------------------------------- Cartesian Forces: Max 0.005382354 RMS 0.001137005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603351 RMS 0.000466446 Search for a saddle point. Step number 34 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 13 14 23 24 25 27 28 29 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05795 -0.00200 0.00243 0.00302 0.00885 Eigenvalues --- 0.01118 0.01229 0.01461 0.01878 0.02273 Eigenvalues --- 0.02451 0.02683 0.02904 0.03143 0.03382 Eigenvalues --- 0.03488 0.03675 0.03823 0.03977 0.04064 Eigenvalues --- 0.04096 0.04312 0.04617 0.04819 0.05941 Eigenvalues --- 0.06112 0.06302 0.06698 0.07717 0.08021 Eigenvalues --- 0.08987 0.09643 0.10146 0.10632 0.10670 Eigenvalues --- 0.12233 0.13886 0.17153 0.18313 0.19056 Eigenvalues --- 0.20359 0.21493 0.22831 0.23735 0.24801 Eigenvalues --- 0.27036 0.31549 0.32590 0.38447 0.38937 Eigenvalues --- 0.39075 0.39089 0.39123 0.39235 0.39335 Eigenvalues --- 0.39470 0.39620 0.39826 0.41023 0.44616 Eigenvalues --- 0.61991 0.63278 0.69001 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 0.58752 0.58612 0.17064 0.14364 0.13788 D6 D72 D33 D20 D3 1 -0.12742 -0.11752 0.11400 0.11356 -0.11356 RFO step: Lambda0=4.735855116D-06 Lambda=-2.14192736D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05471886 RMS(Int)= 0.00186072 Iteration 2 RMS(Cart)= 0.00216089 RMS(Int)= 0.00055168 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00055168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62595 -0.00039 0.00000 -0.00091 -0.00101 2.62494 R2 2.64667 0.00188 0.00000 0.00075 0.00038 2.64705 R3 2.05562 0.00002 0.00000 -0.00037 -0.00037 2.05525 R4 4.45349 -0.00011 0.00000 -0.06698 -0.06686 4.38663 R5 2.05476 0.00000 0.00000 0.00012 0.00012 2.05489 R6 2.86122 -0.00070 0.00000 -0.00618 -0.00598 2.85524 R7 2.63442 -0.00033 0.00000 -0.00056 -0.00082 2.63360 R8 4.21270 0.00079 0.00000 0.04973 0.04964 4.26234 R9 2.05524 0.00002 0.00000 0.00044 0.00044 2.05569 R10 2.86624 0.00005 0.00000 -0.00181 -0.00175 2.86449 R11 2.05545 0.00000 0.00000 -0.00030 -0.00030 2.05515 R12 2.04025 0.00006 0.00000 -0.00092 -0.00092 2.03933 R13 2.64157 0.00019 0.00000 -0.00058 -0.00031 2.64126 R14 2.78588 0.00027 0.00000 0.00320 0.00327 2.78916 R15 2.04186 0.00012 0.00000 0.00141 0.00141 2.04327 R16 2.80333 0.00031 0.00000 -0.00045 -0.00039 2.80293 R17 2.06667 -0.00019 0.00000 -0.00156 -0.00156 2.06511 R18 2.07417 0.00005 0.00000 -0.00015 -0.00015 2.07402 R19 2.94536 -0.00017 0.00000 -0.00252 -0.00219 2.94317 R20 2.06646 -0.00008 0.00000 -0.00008 -0.00008 2.06638 R21 2.07567 -0.00011 0.00000 -0.00066 -0.00066 2.07501 R22 2.65282 -0.00297 0.00000 -0.05843 -0.05858 2.59424 R23 2.26590 0.00360 0.00000 0.02664 0.02664 2.29253 R24 2.64834 0.00056 0.00000 0.02358 0.02336 2.67170 R25 2.27501 -0.00161 0.00000 -0.01431 -0.01431 2.26071 A1 2.07521 -0.00027 0.00000 -0.01193 -0.01238 2.06283 A2 2.09461 0.00015 0.00000 0.01103 0.01110 2.10571 A3 2.08811 0.00011 0.00000 0.00652 0.00660 2.09471 A4 1.63898 0.00009 0.00000 -0.00698 -0.00647 1.63251 A5 2.08783 -0.00013 0.00000 0.01144 0.01104 2.09888 A6 2.09206 0.00017 0.00000 -0.00811 -0.00889 2.08316 A7 1.72954 -0.00017 0.00000 -0.02038 -0.01985 1.70970 A8 1.69565 0.00024 0.00000 0.05020 0.04942 1.74507 A9 2.03316 -0.00010 0.00000 -0.01217 -0.01125 2.02192 A10 1.66639 -0.00005 0.00000 0.01108 0.01180 1.67819 A11 2.08433 -0.00005 0.00000 -0.00895 -0.00939 2.07494 A12 2.07304 0.00002 0.00000 0.01878 0.01827 2.09131 A13 1.71359 0.00006 0.00000 0.02098 0.02135 1.73494 A14 1.76159 -0.00006 0.00000 -0.04933 -0.05035 1.71124 A15 2.02183 0.00006 0.00000 -0.00189 -0.00098 2.02086 A16 2.06742 -0.00028 0.00000 0.00546 0.00486 2.07228 A17 2.08714 0.00032 0.00000 0.00640 0.00656 2.09370 A18 2.09816 -0.00002 0.00000 -0.00574 -0.00562 2.09255 A19 1.56339 -0.00007 0.00000 -0.01461 -0.01415 1.54924 A20 1.84713 -0.00002 0.00000 0.01877 0.01760 1.86472 A21 1.73737 0.00039 0.00000 -0.03020 -0.02947 1.70789 A22 2.21716 0.00012 0.00000 0.00299 0.00365 2.22082 A23 2.08598 0.00017 0.00000 0.01041 0.00973 2.09572 A24 1.87811 -0.00039 0.00000 -0.00137 -0.00166 1.87646 A25 1.88549 0.00001 0.00000 -0.01852 -0.01944 1.86605 A26 1.61766 -0.00029 0.00000 -0.00489 -0.00442 1.61324 A27 1.71729 0.00042 0.00000 0.03029 0.03047 1.74776 A28 2.20101 0.00009 0.00000 0.00773 0.00820 2.20921 A29 1.86819 -0.00021 0.00000 -0.00614 -0.00627 1.86192 A30 2.07045 0.00008 0.00000 -0.00365 -0.00379 2.06666 A31 1.93788 0.00001 0.00000 -0.00911 -0.00830 1.92958 A32 1.85051 0.00008 0.00000 0.02185 0.02278 1.87329 A33 1.97288 0.00005 0.00000 -0.00418 -0.00701 1.96587 A34 1.84095 0.00002 0.00000 -0.00722 -0.00760 1.83335 A35 1.94624 -0.00011 0.00000 -0.00086 -0.00023 1.94601 A36 1.90784 -0.00004 0.00000 0.00070 0.00160 1.90944 A37 1.96667 0.00021 0.00000 0.00328 0.00043 1.96710 A38 1.92768 0.00005 0.00000 0.00942 0.01047 1.93816 A39 1.86640 -0.00020 0.00000 -0.02189 -0.02126 1.84514 A40 1.95073 -0.00014 0.00000 0.00179 0.00240 1.95313 A41 1.90833 -0.00002 0.00000 -0.00784 -0.00701 1.90132 A42 1.83742 0.00008 0.00000 0.01455 0.01422 1.85165 A43 1.88386 0.00048 0.00000 0.01087 0.01062 1.89447 A44 2.27334 0.00030 0.00000 -0.00476 -0.00471 2.26863 A45 2.12579 -0.00078 0.00000 -0.00576 -0.00571 2.12008 A46 1.88818 -0.00034 0.00000 -0.01548 -0.01567 1.87252 A47 2.27945 -0.00009 0.00000 0.00811 0.00812 2.28756 A48 2.11538 0.00043 0.00000 0.00772 0.00773 2.12311 A49 1.89656 0.00047 0.00000 0.00524 0.00478 1.90134 D1 -1.16019 -0.00023 0.00000 -0.03487 -0.03443 -1.19462 D2 -2.95393 -0.00006 0.00000 -0.00918 -0.00942 -2.96335 D3 0.59479 0.00014 0.00000 0.01809 0.01765 0.61245 D4 1.74106 -0.00024 0.00000 -0.00774 -0.00722 1.73384 D5 -0.05268 -0.00007 0.00000 0.01796 0.01779 -0.03488 D6 -2.78714 0.00013 0.00000 0.04523 0.04486 -2.74228 D7 0.02028 -0.00006 0.00000 0.02402 0.02398 0.04426 D8 2.89991 0.00000 0.00000 0.04892 0.04899 2.94889 D9 -2.88189 -0.00005 0.00000 -0.00365 -0.00371 -2.88559 D10 -0.00226 0.00001 0.00000 0.02124 0.02130 0.01904 D11 -1.27129 0.00039 0.00000 0.06081 0.06100 -1.21028 D12 0.97331 0.00049 0.00000 0.06285 0.06355 1.03685 D13 2.91937 0.00020 0.00000 0.05565 0.05563 2.97500 D14 0.83784 0.00025 0.00000 0.06741 0.06764 0.90547 D15 3.08243 0.00035 0.00000 0.06944 0.07018 -3.13058 D16 -1.25469 0.00006 0.00000 0.06225 0.06226 -1.19243 D17 2.90403 0.00017 0.00000 0.06265 0.06334 2.96737 D18 -1.13456 0.00027 0.00000 0.06468 0.06588 -1.06868 D19 0.81151 -0.00002 0.00000 0.05749 0.05796 0.86947 D20 -0.55200 -0.00020 0.00000 -0.10382 -0.10398 -0.65598 D21 -2.74744 -0.00022 0.00000 -0.11607 -0.11583 -2.86327 D22 1.54524 -0.00024 0.00000 -0.12602 -0.12609 1.41916 D23 1.17063 0.00008 0.00000 -0.08363 -0.08409 1.08654 D24 -1.02481 0.00006 0.00000 -0.09588 -0.09594 -1.12075 D25 -3.01531 0.00005 0.00000 -0.10583 -0.10619 -3.12151 D26 2.98437 0.00000 0.00000 -0.08271 -0.08312 2.90125 D27 0.78893 -0.00002 0.00000 -0.09496 -0.09497 0.69396 D28 -1.20157 -0.00004 0.00000 -0.10491 -0.10523 -1.30680 D29 1.20491 -0.00005 0.00000 -0.03195 -0.03256 1.17235 D30 -1.67302 -0.00016 0.00000 -0.05890 -0.05943 -1.73245 D31 2.99569 -0.00002 0.00000 -0.00277 -0.00277 2.99292 D32 0.11777 -0.00013 0.00000 -0.02973 -0.02964 0.08812 D33 -0.63930 0.00005 0.00000 0.01432 0.01484 -0.62445 D34 2.76596 -0.00006 0.00000 -0.01263 -0.01203 2.75393 D35 -1.05648 -0.00008 0.00000 0.05940 0.05874 -0.99775 D36 1.20323 -0.00012 0.00000 0.05958 0.05958 1.26281 D37 -2.99504 -0.00003 0.00000 0.05905 0.05913 -2.93591 D38 3.11796 -0.00003 0.00000 0.06198 0.06111 -3.10412 D39 -0.90552 -0.00006 0.00000 0.06215 0.06195 -0.84356 D40 1.17940 0.00002 0.00000 0.06163 0.06150 1.24090 D41 1.05073 -0.00010 0.00000 0.07095 0.06966 1.12040 D42 -2.97274 -0.00013 0.00000 0.07113 0.07051 -2.90223 D43 -0.88783 -0.00004 0.00000 0.07060 0.07006 -0.81777 D44 2.81757 0.00004 0.00000 -0.11174 -0.11220 2.70538 D45 -1.47462 0.00011 0.00000 -0.11267 -0.11277 -1.58740 D46 0.61520 0.00014 0.00000 -0.09993 -0.09989 0.51532 D47 1.02804 0.00014 0.00000 -0.10101 -0.10076 0.92728 D48 3.01903 0.00021 0.00000 -0.10194 -0.10134 2.91769 D49 -1.17433 0.00024 0.00000 -0.08920 -0.08846 -1.26278 D50 -0.80018 0.00008 0.00000 -0.09748 -0.09766 -0.89783 D51 1.19081 0.00015 0.00000 -0.09841 -0.09823 1.09258 D52 -3.00255 0.00018 0.00000 -0.08567 -0.08535 -3.08790 D53 0.04372 -0.00021 0.00000 -0.05861 -0.05862 -0.01490 D54 -1.83011 0.00013 0.00000 -0.04031 -0.04034 -1.87045 D55 1.87787 0.00018 0.00000 -0.03455 -0.03483 1.84305 D56 1.82029 -0.00026 0.00000 -0.06113 -0.06116 1.75913 D57 -0.05355 0.00007 0.00000 -0.04282 -0.04288 -0.09642 D58 -2.62875 0.00013 0.00000 -0.03707 -0.03736 -2.66611 D59 -1.80131 -0.00048 0.00000 -0.03203 -0.03216 -1.83347 D60 2.60804 -0.00014 0.00000 -0.01373 -0.01388 2.59416 D61 0.03284 -0.00009 0.00000 -0.00797 -0.00837 0.02447 D62 -1.87191 -0.00005 0.00000 0.02656 0.02696 -1.84495 D63 1.24922 0.00007 0.00000 0.04702 0.04758 1.29680 D64 2.75381 -0.00023 0.00000 0.05898 0.05885 2.81265 D65 -0.40824 -0.00011 0.00000 0.07944 0.07947 -0.32878 D66 0.04965 -0.00004 0.00000 0.03455 0.03399 0.08364 D67 -3.11240 0.00008 0.00000 0.05501 0.05461 -3.05779 D68 1.84814 0.00016 0.00000 -0.03435 -0.03533 1.81281 D69 -1.27180 0.00017 0.00000 -0.05300 -0.05366 -1.32546 D70 -0.10432 0.00004 0.00000 -0.02435 -0.02427 -0.12858 D71 3.05893 0.00005 0.00000 -0.04301 -0.04259 3.01633 D72 -2.72935 0.00008 0.00000 -0.02354 -0.02397 -2.75332 D73 0.43389 0.00009 0.00000 -0.04220 -0.04229 0.39160 D74 -0.03530 -0.00002 0.00000 0.13261 0.13237 0.09707 D75 2.14763 0.00011 0.00000 0.14918 0.14869 2.29632 D76 -2.10824 0.00011 0.00000 0.16324 0.16320 -1.94503 D77 -2.23320 0.00002 0.00000 0.14890 0.14915 -2.08405 D78 -0.05027 0.00015 0.00000 0.16547 0.16547 0.11520 D79 1.97705 0.00015 0.00000 0.17953 0.17998 2.15703 D80 2.02128 0.00009 0.00000 0.15782 0.15761 2.17889 D81 -2.07897 0.00022 0.00000 0.17439 0.17392 -1.90504 D82 -0.05165 0.00022 0.00000 0.18845 0.18844 0.13679 D83 0.13639 -0.00003 0.00000 0.04710 0.04700 0.18339 D84 -3.02464 -0.00002 0.00000 0.06384 0.06346 -2.96119 D85 -0.11641 0.00001 0.00000 -0.05073 -0.05042 -0.16683 D86 3.04334 -0.00009 0.00000 -0.06893 -0.06872 2.97462 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.254847 0.001800 NO RMS Displacement 0.054778 0.001200 NO Predicted change in Energy=-1.113524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604775 -1.208126 0.643874 2 6 0 0.749228 -1.444998 0.843992 3 6 0 -0.039667 1.090057 0.219307 4 6 0 -1.011449 0.099732 0.350197 5 1 0 -1.299595 -2.035260 0.517668 6 1 0 -2.027763 0.289665 0.012901 7 6 0 1.294582 -1.042943 -1.376229 8 1 0 0.783213 -1.955133 -1.642707 9 6 0 0.894076 0.265506 -1.661030 10 1 0 0.049087 0.563410 -2.266299 11 1 0 -0.335359 2.071594 -0.144713 12 1 0 1.123499 -2.463899 0.908822 13 6 0 1.193340 1.057464 1.100411 14 1 0 2.023250 1.580215 0.618527 15 1 0 0.968855 1.646544 1.998826 16 6 0 1.594476 -0.388696 1.516809 17 1 0 2.659659 -0.578267 1.358205 18 1 0 1.420793 -0.510441 2.594176 19 6 0 2.128782 1.085251 -1.720583 20 6 0 2.762760 -1.035089 -1.225079 21 8 0 3.187250 0.310433 -1.315714 22 8 0 3.540157 -1.928422 -1.055436 23 8 0 2.280847 2.242700 -2.050642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389058 0.000000 3 C 2.404423 2.727470 0.000000 4 C 1.400758 2.393744 1.393641 0.000000 5 H 1.087591 2.156983 3.382905 2.160848 0.000000 6 H 2.160185 3.378084 2.153081 1.087537 2.488030 7 C 2.777709 2.321302 2.979202 3.099037 3.361740 8 H 2.777226 2.538713 3.662979 3.378602 3.001954 9 C 3.119412 3.036765 2.255533 2.775525 3.853887 10 H 3.469148 3.767998 2.542336 2.861081 4.040112 11 H 3.383935 3.810549 1.087823 2.142492 4.270217 12 H 2.152694 1.087400 3.802498 3.382642 2.491609 13 C 2.928232 2.554467 1.515821 2.518168 4.014880 14 H 3.831711 3.290271 2.157605 3.387216 4.911531 15 H 3.530064 3.307493 2.119784 3.005364 4.571147 16 C 2.504034 1.510927 2.557469 2.896617 3.476364 17 H 3.400518 2.159950 3.371462 3.866884 4.301747 18 H 2.897131 2.094646 3.214739 3.365050 3.746662 19 C 4.280488 3.857768 2.909531 3.888500 5.147925 20 C 3.855285 2.916057 3.802117 4.244286 4.532134 21 O 4.530504 3.699975 3.657471 4.522027 5.384733 22 O 4.537284 3.410397 4.852971 5.177483 5.090115 23 O 5.243609 4.931925 3.444713 4.603863 6.141395 6 7 8 9 10 6 H 0.000000 7 C 3.839727 0.000000 8 H 3.960018 1.079167 0.000000 9 C 3.367458 1.397696 2.223481 0.000000 10 H 3.095642 2.218975 2.696455 1.081251 0.000000 11 H 2.462589 3.724738 4.439563 2.659451 2.631262 12 H 4.279630 2.696265 2.623916 3.755852 4.516675 13 C 3.485355 3.248954 4.094953 2.888306 3.590005 14 H 4.294533 3.375051 4.376021 2.863542 3.640526 15 H 3.842491 4.327868 5.125164 3.912468 4.495603 16 C 3.980267 2.981215 3.618620 3.319217 4.196026 17 H 4.953289 3.091357 3.797668 3.597918 4.610373 18 H 4.381289 4.007943 4.521595 4.357328 5.163231 19 C 4.573270 2.311640 3.325742 1.483249 2.212523 20 C 5.122175 1.475959 2.222499 2.318098 3.317131 21 O 5.381636 2.327548 3.319504 2.319462 3.288719 22 O 6.087937 2.435074 2.818925 3.490244 4.456790 23 O 5.161073 3.496140 4.475614 2.446268 2.801298 11 12 13 14 15 11 H 0.000000 12 H 4.879436 0.000000 13 C 2.217142 3.527263 0.000000 14 H 2.527257 4.153154 1.092809 0.000000 15 H 2.544878 4.255322 1.097524 1.738211 0.000000 16 C 3.540897 2.213128 1.557459 2.206212 2.183105 17 H 4.272079 2.473326 2.211823 2.368794 2.866880 18 H 4.153612 2.597075 2.177475 2.938876 2.282822 19 C 3.086783 4.529993 2.972176 2.393232 3.936304 20 C 4.518518 3.046672 3.499965 3.284139 4.561010 21 O 4.108735 4.111514 3.220464 2.590082 4.206263 22 O 5.643506 3.159950 4.367006 4.172972 5.359151 23 O 3.241354 5.678904 3.537879 2.762192 4.298246 16 17 18 19 20 16 C 0.000000 17 H 1.093484 0.000000 18 H 1.098047 1.751289 0.000000 19 C 3.597042 3.539500 4.654528 0.000000 20 C 3.049698 2.625390 4.082014 2.267883 0.000000 21 O 3.323988 2.866702 4.368231 1.372813 1.413802 22 O 3.573916 2.902388 4.452195 3.393615 1.196315 23 O 4.485762 4.440900 5.467524 1.213157 3.414336 21 22 23 21 O 0.000000 22 O 2.281394 0.000000 23 O 2.257286 4.469290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.358457 -0.622357 -0.707449 2 6 0 -1.475741 -1.319961 0.107194 3 6 0 -1.343522 1.404276 0.094995 4 6 0 -2.307877 0.777401 -0.691951 5 1 0 -2.926893 -1.137766 -1.478220 6 1 0 -2.851816 1.348845 -1.440496 7 6 0 0.386458 -0.690549 -1.127512 8 1 0 0.034997 -1.316754 -1.933082 9 6 0 0.436309 0.706019 -1.101695 10 1 0 0.206348 1.374220 -1.920066 11 1 0 -1.208467 2.479786 0.003359 12 1 0 -1.368503 -2.397025 0.002929 13 6 0 -0.951477 0.801792 1.429547 14 1 0 0.059153 1.110609 1.707919 15 1 0 -1.604799 1.244084 2.192507 16 6 0 -1.102010 -0.748168 1.454888 17 1 0 -0.210451 -1.238141 1.855830 18 1 0 -1.925701 -1.015209 2.130114 19 6 0 1.534675 1.075780 -0.176008 20 6 0 1.421088 -1.189125 -0.200465 21 8 0 1.988509 -0.063853 0.440341 22 8 0 1.789763 -2.301255 0.041225 23 8 0 2.016660 2.162196 0.067177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2016638 0.8576761 0.6623375 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.2835299069 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= 215 RedAO= T EigKep= 7.50D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.011841 -0.000336 0.003955 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677784225 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097777 -0.000189186 0.002266816 2 6 0.000823150 -0.002797254 -0.001401825 3 6 -0.000385786 0.001280134 0.000862120 4 6 -0.001239382 0.002158362 0.000360681 5 1 0.000330184 -0.000112736 -0.000846778 6 1 0.000130171 -0.000472362 -0.000843252 7 6 0.000562406 -0.000527951 0.002986461 8 1 0.000845934 0.000134869 -0.002157040 9 6 -0.001125490 0.001160356 -0.001333875 10 1 -0.000295309 -0.001138547 0.000643876 11 1 0.000766942 -0.000052610 -0.000676301 12 1 -0.001208677 -0.000590146 0.000279616 13 6 0.001211810 0.000456867 0.000381320 14 1 -0.000186365 0.000643102 0.001283663 15 1 -0.001027690 -0.000567050 0.000081079 16 6 -0.001426488 0.001822541 -0.000129307 17 1 0.000109579 0.000309387 -0.000258435 18 1 0.001303862 -0.000240554 0.000376918 19 6 -0.004192293 0.019062602 -0.008507092 20 6 -0.006508993 0.006134954 -0.002566513 21 8 0.009840893 -0.009154342 0.001667124 22 8 0.005401357 -0.004340164 0.002388438 23 8 -0.003827593 -0.012980275 0.005142306 ------------------------------------------------------------------- Cartesian Forces: Max 0.019062602 RMS 0.003900421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014260384 RMS 0.001649383 Search for a saddle point. Step number 35 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 18 27 31 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05800 -0.00104 0.00171 0.00326 0.00969 Eigenvalues --- 0.01118 0.01240 0.01490 0.01879 0.02291 Eigenvalues --- 0.02442 0.02672 0.02916 0.03139 0.03385 Eigenvalues --- 0.03462 0.03674 0.03825 0.03992 0.04065 Eigenvalues --- 0.04083 0.04293 0.04606 0.04817 0.05958 Eigenvalues --- 0.06098 0.06320 0.06696 0.07702 0.08033 Eigenvalues --- 0.08972 0.09701 0.10219 0.10719 0.10803 Eigenvalues --- 0.12301 0.13884 0.17196 0.18031 0.18981 Eigenvalues --- 0.20338 0.21425 0.22914 0.23906 0.24781 Eigenvalues --- 0.26983 0.31286 0.32595 0.38445 0.38927 Eigenvalues --- 0.39074 0.39086 0.39120 0.39231 0.39334 Eigenvalues --- 0.39457 0.39618 0.39826 0.40921 0.44578 Eigenvalues --- 0.62410 0.63463 0.68989 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 0.60277 0.56846 0.17030 0.14005 0.13511 D6 D72 D3 D33 D20 1 -0.12449 -0.11742 -0.11495 0.11288 0.11256 RFO step: Lambda0=3.503170407D-05 Lambda=-2.61287082D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03740395 RMS(Int)= 0.00103590 Iteration 2 RMS(Cart)= 0.00109803 RMS(Int)= 0.00053347 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00053347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62494 -0.00005 0.00000 0.00756 0.00766 2.63260 R2 2.64705 0.00124 0.00000 -0.00023 0.00002 2.64707 R3 2.05525 -0.00003 0.00000 0.00017 0.00017 2.05542 R4 4.38663 0.00078 0.00000 -0.17818 -0.17833 4.20830 R5 2.05489 0.00016 0.00000 0.00016 0.00016 2.05505 R6 2.85524 0.00209 0.00000 0.01225 0.01230 2.86754 R7 2.63360 0.00009 0.00000 -0.01030 -0.01017 2.62343 R8 4.26234 0.00151 0.00000 0.19802 0.19788 4.46022 R9 2.05569 -0.00003 0.00000 -0.00090 -0.00090 2.05479 R10 2.86449 0.00070 0.00000 -0.00738 -0.00725 2.85723 R11 2.05515 0.00006 0.00000 0.00034 0.00034 2.05549 R12 2.03933 0.00002 0.00000 0.00231 0.00231 2.04164 R13 2.64126 0.00171 0.00000 -0.00633 -0.00610 2.63516 R14 2.78916 0.00055 0.00000 0.01463 0.01502 2.80418 R15 2.04327 -0.00044 0.00000 -0.00289 -0.00289 2.04038 R16 2.80293 -0.00011 0.00000 -0.01515 -0.01511 2.78783 R17 2.06511 -0.00040 0.00000 0.00169 0.00169 2.06680 R18 2.07402 -0.00003 0.00000 0.00158 0.00158 2.07560 R19 2.94317 0.00053 0.00000 -0.00043 -0.00018 2.94299 R20 2.06638 0.00009 0.00000 -0.00097 -0.00097 2.06541 R21 2.07501 0.00019 0.00000 -0.00111 -0.00111 2.07390 R22 2.59424 0.01053 0.00000 0.02153 0.02084 2.61508 R23 2.29253 -0.01426 0.00000 -0.00436 -0.00436 2.28817 R24 2.67170 -0.00197 0.00000 -0.01948 -0.01998 2.65171 R25 2.26071 0.00709 0.00000 0.00190 0.00190 2.26261 A1 2.06283 0.00040 0.00000 0.00342 0.00345 2.06628 A2 2.10571 -0.00050 0.00000 -0.00408 -0.00437 2.10134 A3 2.09471 -0.00002 0.00000 -0.00600 -0.00628 2.08843 A4 1.63251 -0.00008 0.00000 0.04363 0.04385 1.67636 A5 2.09888 -0.00017 0.00000 -0.00819 -0.00885 2.09003 A6 2.08316 -0.00105 0.00000 -0.01127 -0.01228 2.07088 A7 1.70970 -0.00024 0.00000 0.00254 0.00258 1.71227 A8 1.74507 0.00064 0.00000 0.01201 0.01220 1.75728 A9 2.02192 0.00107 0.00000 -0.00531 -0.00569 2.01622 A10 1.67819 -0.00080 0.00000 -0.03972 -0.03967 1.63852 A11 2.07494 0.00000 0.00000 0.01761 0.01657 2.09151 A12 2.09131 -0.00004 0.00000 0.00503 0.00383 2.09514 A13 1.73494 -0.00014 0.00000 -0.01632 -0.01610 1.71884 A14 1.71124 0.00097 0.00000 -0.01594 -0.01578 1.69545 A15 2.02086 0.00004 0.00000 0.01072 0.00999 2.03084 A16 2.07228 0.00003 0.00000 0.00114 0.00139 2.07366 A17 2.09370 -0.00035 0.00000 -0.00276 -0.00289 2.09080 A18 2.09255 0.00024 0.00000 0.00179 0.00168 2.09422 A19 1.54924 0.00043 0.00000 0.04524 0.04612 1.59536 A20 1.86472 -0.00046 0.00000 0.03569 0.03510 1.89983 A21 1.70789 0.00032 0.00000 0.01944 0.01992 1.72781 A22 2.22082 -0.00037 0.00000 -0.01329 -0.01637 2.20444 A23 2.09572 -0.00075 0.00000 -0.02288 -0.02531 2.07041 A24 1.87646 0.00093 0.00000 -0.01081 -0.01157 1.86488 A25 1.86605 0.00044 0.00000 -0.03225 -0.03264 1.83341 A26 1.61324 -0.00039 0.00000 -0.03723 -0.03638 1.57686 A27 1.74776 0.00027 0.00000 -0.03262 -0.03222 1.71554 A28 2.20921 -0.00009 0.00000 0.01517 0.01251 2.22172 A29 1.86192 -0.00013 0.00000 0.01673 0.01563 1.87755 A30 2.06666 0.00008 0.00000 0.02663 0.02437 2.09103 A31 1.92958 0.00045 0.00000 0.00023 0.00002 1.92960 A32 1.87329 -0.00031 0.00000 -0.00982 -0.00993 1.86336 A33 1.96587 -0.00029 0.00000 0.00511 0.00548 1.97135 A34 1.83335 -0.00010 0.00000 0.00314 0.00322 1.83657 A35 1.94601 -0.00017 0.00000 0.00800 0.00793 1.95394 A36 1.90944 0.00044 0.00000 -0.00774 -0.00793 1.90150 A37 1.96710 0.00054 0.00000 -0.00219 -0.00185 1.96525 A38 1.93816 0.00013 0.00000 -0.00306 -0.00319 1.93497 A39 1.84514 -0.00012 0.00000 0.00976 0.00964 1.85478 A40 1.95313 -0.00045 0.00000 -0.00166 -0.00173 1.95140 A41 1.90132 0.00008 0.00000 0.00278 0.00262 1.90393 A42 1.85165 -0.00022 0.00000 -0.00496 -0.00489 1.84676 A43 1.89447 -0.00060 0.00000 -0.00466 -0.00496 1.88951 A44 2.26863 -0.00180 0.00000 0.01086 0.01097 2.27959 A45 2.12008 0.00240 0.00000 -0.00624 -0.00613 2.11395 A46 1.87252 0.00180 0.00000 0.00614 0.00636 1.87888 A47 2.28756 0.00051 0.00000 -0.01105 -0.01124 2.27632 A48 2.12311 -0.00230 0.00000 0.00491 0.00471 2.12781 A49 1.90134 -0.00190 0.00000 0.00392 0.00289 1.90423 D1 -1.19462 -0.00017 0.00000 -0.00483 -0.00485 -1.19947 D2 -2.96335 0.00019 0.00000 -0.03283 -0.03271 -2.99606 D3 0.61245 0.00032 0.00000 0.03280 0.03264 0.64509 D4 1.73384 -0.00078 0.00000 -0.04065 -0.04066 1.69318 D5 -0.03488 -0.00043 0.00000 -0.06866 -0.06853 -0.10341 D6 -2.74228 -0.00029 0.00000 -0.00302 -0.00317 -2.74545 D7 0.04426 -0.00049 0.00000 -0.05267 -0.05267 -0.00842 D8 2.94889 -0.00080 0.00000 -0.05164 -0.05164 2.89726 D9 -2.88559 0.00018 0.00000 -0.01731 -0.01736 -2.90295 D10 0.01904 -0.00012 0.00000 -0.01628 -0.01632 0.00272 D11 -1.21028 -0.00019 0.00000 -0.03764 -0.03794 -1.24822 D12 1.03685 -0.00052 0.00000 -0.02735 -0.02727 1.00958 D13 2.97500 0.00049 0.00000 -0.02223 -0.02188 2.95312 D14 0.90547 -0.00042 0.00000 -0.03684 -0.03708 0.86839 D15 -3.13058 -0.00074 0.00000 -0.02656 -0.02641 3.12620 D16 -1.19243 0.00026 0.00000 -0.02144 -0.02102 -1.21345 D17 2.96737 0.00080 0.00000 -0.03866 -0.03918 2.92819 D18 -1.06868 0.00047 0.00000 -0.02838 -0.02851 -1.09719 D19 0.86947 0.00148 0.00000 -0.02326 -0.02312 0.84635 D20 -0.65598 -0.00006 0.00000 0.00703 0.00718 -0.64880 D21 -2.86327 0.00001 0.00000 0.01344 0.01349 -2.84978 D22 1.41916 0.00027 0.00000 0.01537 0.01549 1.43465 D23 1.08654 -0.00005 0.00000 0.06262 0.06270 1.14924 D24 -1.12075 0.00002 0.00000 0.06904 0.06901 -1.05174 D25 -3.12151 0.00027 0.00000 0.07097 0.07100 -3.05051 D26 2.90125 0.00034 0.00000 0.07047 0.07052 2.97177 D27 0.69396 0.00041 0.00000 0.07689 0.07683 0.77079 D28 -1.30680 0.00067 0.00000 0.07882 0.07882 -1.22797 D29 1.17235 0.00029 0.00000 -0.01138 -0.01119 1.16116 D30 -1.73245 0.00068 0.00000 -0.01179 -0.01159 -1.74404 D31 2.99292 -0.00035 0.00000 -0.04974 -0.05007 2.94285 D32 0.08812 0.00004 0.00000 -0.05014 -0.05047 0.03765 D33 -0.62445 -0.00035 0.00000 0.03053 0.03059 -0.59387 D34 2.75393 0.00003 0.00000 0.03012 0.03018 2.78412 D35 -0.99775 -0.00041 0.00000 -0.02022 -0.02009 -1.01784 D36 1.26281 -0.00054 0.00000 -0.02955 -0.02949 1.23332 D37 -2.93591 -0.00051 0.00000 -0.01562 -0.01582 -2.95174 D38 -3.10412 -0.00017 0.00000 -0.02465 -0.02468 -3.12880 D39 -0.84356 -0.00030 0.00000 -0.03398 -0.03408 -0.87764 D40 1.24090 -0.00027 0.00000 -0.02006 -0.02041 1.22049 D41 1.12040 -0.00043 0.00000 -0.02761 -0.02734 1.09306 D42 -2.90223 -0.00056 0.00000 -0.03693 -0.03674 -2.93897 D43 -0.81777 -0.00053 0.00000 -0.02301 -0.02307 -0.84084 D44 2.70538 0.00042 0.00000 0.02267 0.02266 2.72804 D45 -1.58740 0.00036 0.00000 0.02110 0.02104 -1.56636 D46 0.51532 0.00052 0.00000 0.00804 0.00790 0.52321 D47 0.92728 0.00078 0.00000 0.07813 0.07812 1.00540 D48 2.91769 0.00072 0.00000 0.07656 0.07650 2.99419 D49 -1.26278 0.00087 0.00000 0.06350 0.06336 -1.19943 D50 -0.89783 0.00041 0.00000 0.10242 0.10242 -0.79542 D51 1.09258 0.00035 0.00000 0.10085 0.10079 1.19337 D52 -3.08790 0.00050 0.00000 0.08779 0.08766 -3.00024 D53 -0.01490 0.00042 0.00000 0.02127 0.02129 0.00638 D54 -1.87045 0.00062 0.00000 0.09142 0.09176 -1.77869 D55 1.84305 0.00085 0.00000 -0.02146 -0.02162 1.82142 D56 1.75913 0.00045 0.00000 0.10562 0.10505 1.86418 D57 -0.09642 0.00064 0.00000 0.17577 0.17553 0.07910 D58 -2.66611 0.00087 0.00000 0.06289 0.06214 -2.60397 D59 -1.83347 -0.00012 0.00000 -0.01061 -0.01063 -1.84411 D60 2.59416 0.00007 0.00000 0.05954 0.05984 2.65400 D61 0.02447 0.00031 0.00000 -0.05334 -0.05354 -0.02907 D62 -1.84495 -0.00004 0.00000 -0.02605 -0.02589 -1.87084 D63 1.29680 -0.00029 0.00000 -0.04646 -0.04616 1.25065 D64 2.81265 -0.00061 0.00000 -0.08643 -0.08611 2.72655 D65 -0.32878 -0.00086 0.00000 -0.10684 -0.10637 -0.43515 D66 0.08364 -0.00017 0.00000 0.01724 0.01671 0.10034 D67 -3.05779 -0.00042 0.00000 -0.00317 -0.00356 -3.06135 D68 1.81281 0.00082 0.00000 0.03270 0.03219 1.84500 D69 -1.32546 0.00103 0.00000 0.04688 0.04671 -1.27876 D70 -0.12858 0.00027 0.00000 0.07541 0.07562 -0.05297 D71 3.01633 0.00049 0.00000 0.08958 0.09013 3.10647 D72 -2.75332 0.00054 0.00000 -0.02248 -0.02338 -2.77670 D73 0.39160 0.00075 0.00000 -0.00831 -0.00887 0.38273 D74 0.09707 -0.00015 0.00000 -0.01989 -0.01988 0.07719 D75 2.29632 0.00009 0.00000 -0.02712 -0.02703 2.26929 D76 -1.94503 -0.00039 0.00000 -0.03245 -0.03242 -1.97745 D77 -2.08405 -0.00039 0.00000 -0.03042 -0.03053 -2.11458 D78 0.11520 -0.00014 0.00000 -0.03765 -0.03768 0.07753 D79 2.15703 -0.00062 0.00000 -0.04297 -0.04307 2.11396 D80 2.17889 -0.00044 0.00000 -0.03420 -0.03422 2.14468 D81 -1.90504 -0.00019 0.00000 -0.04143 -0.04136 -1.94641 D82 0.13679 -0.00067 0.00000 -0.04676 -0.04676 0.09003 D83 0.18339 -0.00055 0.00000 -0.06538 -0.06546 0.11793 D84 -2.96119 -0.00075 0.00000 -0.07808 -0.07830 -3.03949 D85 -0.16683 0.00065 0.00000 0.03108 0.03140 -0.13543 D86 2.97462 0.00087 0.00000 0.04915 0.04957 3.02419 Item Value Threshold Converged? Maximum Force 0.014260 0.000450 NO RMS Force 0.001649 0.000300 NO Maximum Displacement 0.153705 0.001800 NO RMS Displacement 0.037420 0.001200 NO Predicted change in Energy=-1.604131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608613 -1.181812 0.636134 2 6 0 0.753902 -1.428526 0.789263 3 6 0 -0.060869 1.125509 0.261892 4 6 0 -1.021432 0.128099 0.360699 5 1 0 -1.305053 -2.005834 0.498256 6 1 0 -2.035433 0.313486 0.013470 7 6 0 1.298394 -1.067954 -1.339764 8 1 0 0.820937 -1.987665 -1.645394 9 6 0 0.906224 0.222835 -1.692765 10 1 0 0.035543 0.508975 -2.263593 11 1 0 -0.333604 2.102245 -0.130440 12 1 0 1.111407 -2.452573 0.867656 13 6 0 1.178124 1.071566 1.126808 14 1 0 1.992131 1.639594 0.667546 15 1 0 0.939961 1.608014 2.055192 16 6 0 1.609654 -0.382653 1.479518 17 1 0 2.670255 -0.551890 1.276868 18 1 0 1.481832 -0.543436 2.557587 19 6 0 2.119590 1.060818 -1.736363 20 6 0 2.775627 -1.045857 -1.200935 21 8 0 3.196759 0.284825 -1.345771 22 8 0 3.548456 -1.934352 -0.984396 23 8 0 2.261453 2.227880 -2.026183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393113 0.000000 3 C 2.400794 2.732227 0.000000 4 C 1.400768 2.399700 1.388262 0.000000 5 H 1.087681 2.158069 3.377746 2.157089 0.000000 6 H 2.158574 3.378883 2.149418 1.087720 2.479459 7 C 2.748420 2.226934 3.037133 3.115078 3.322027 8 H 2.810406 2.498937 3.755952 3.448941 3.019172 9 C 3.113123 2.985073 2.360249 2.818075 3.828483 10 H 3.417911 3.686445 2.601439 2.854675 3.968535 11 H 3.383534 3.807213 1.087347 2.147459 4.267937 12 H 2.151025 1.087487 3.813640 3.386130 2.485017 13 C 2.917346 2.558195 1.511983 2.512987 4.003952 14 H 3.837341 3.310798 2.154912 3.385312 4.918254 15 H 3.492125 3.295113 2.109596 2.984714 4.530345 16 C 2.504129 1.517437 2.558869 2.904348 3.477514 17 H 3.399753 2.163021 3.361976 3.863976 4.303866 18 H 2.910236 2.107187 3.230406 3.397589 3.761141 19 C 4.254554 3.800095 2.958312 3.890200 5.111365 20 C 3.853101 2.862638 3.860104 4.270191 4.523356 21 O 4.534295 3.668991 3.728736 4.552992 5.377161 22 O 4.524783 3.348322 4.893181 5.191037 5.075423 23 O 5.191456 4.854766 3.441467 4.569861 6.084168 6 7 8 9 10 6 H 0.000000 7 C 3.854091 0.000000 8 H 4.025665 1.080390 0.000000 9 C 3.401882 1.394469 2.212652 0.000000 10 H 3.084181 2.221476 2.689279 1.079724 0.000000 11 H 2.473175 3.765109 4.511698 2.740477 2.687958 12 H 4.275900 2.612439 2.572146 3.708863 4.442181 13 C 3.484416 3.267413 4.143861 2.957071 3.621714 14 H 4.290414 3.441131 4.458520 2.959303 3.701096 15 H 3.833719 4.337626 5.161144 3.995878 4.547280 16 C 3.990059 2.918025 3.600447 3.305271 4.157368 17 H 4.948591 2.999181 3.744468 3.539877 4.538943 18 H 4.424704 3.936764 4.493065 4.357062 5.142285 19 C 4.569971 2.315886 3.314819 1.475254 2.219404 20 C 5.144792 1.483907 2.214804 2.312173 3.324876 21 O 5.405940 2.331059 3.301290 2.317498 3.299382 22 O 6.101503 2.437153 2.806977 3.483768 4.466179 23 O 5.127214 3.501597 4.471120 2.442954 2.822353 11 12 13 14 15 11 H 0.000000 12 H 4.881662 0.000000 13 C 2.219976 3.534284 0.000000 14 H 2.501973 4.190650 1.093702 0.000000 15 H 2.577444 4.234147 1.098360 1.741728 0.000000 16 C 3.541601 2.215219 1.557362 2.212480 2.177761 17 H 4.248308 2.491999 2.210109 2.373547 2.874872 18 H 4.185801 2.576409 2.178899 2.932282 2.274810 19 C 3.111546 4.487902 3.014004 2.475885 4.008345 20 C 4.552342 3.004588 3.529006 3.364036 4.584218 21 O 4.152530 4.091613 3.287475 2.709239 4.290747 22 O 5.665135 3.104490 4.371636 4.233693 5.347121 23 O 3.216201 5.621704 3.528741 2.770342 4.334535 16 17 18 19 20 16 C 0.000000 17 H 1.092970 0.000000 18 H 1.097461 1.747187 0.000000 19 C 3.561676 3.461736 4.627999 0.000000 20 C 2.997359 2.528757 4.006597 2.270495 0.000000 21 O 3.308578 2.802772 4.343178 1.383842 1.403226 22 O 3.498228 2.792088 4.330269 3.402670 1.197322 23 O 4.419239 4.336402 5.412851 1.210849 3.415079 21 22 23 21 O 0.000000 22 O 2.275749 0.000000 23 O 2.261243 4.479495 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.321445 -0.698200 -0.704014 2 6 0 -1.371748 -1.356541 0.074078 3 6 0 -1.441521 1.374235 0.129388 4 6 0 -2.350221 0.702005 -0.676615 5 1 0 -2.861275 -1.232492 -1.482579 6 1 0 -2.913572 1.245891 -1.431570 7 6 0 0.396807 -0.701432 -1.110101 8 1 0 0.122378 -1.350562 -1.928978 9 6 0 0.430010 0.692387 -1.136798 10 1 0 0.125900 1.338658 -1.946524 11 1 0 -1.320682 2.450046 0.027643 12 1 0 -1.237915 -2.430552 -0.031833 13 6 0 -1.007246 0.771500 1.446282 14 1 0 -0.033121 1.167380 1.747186 15 1 0 -1.712573 1.131560 2.207376 16 6 0 -1.025090 -0.785730 1.436656 17 1 0 -0.085995 -1.204828 1.806846 18 1 0 -1.802686 -1.139983 2.125330 19 6 0 1.487576 1.130702 -0.206309 20 6 0 1.470901 -1.139630 -0.184745 21 8 0 2.017211 0.009210 0.407501 22 8 0 1.858237 -2.238697 0.090212 23 8 0 1.888478 2.240624 0.064807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1986946 0.8621541 0.6639684 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.5339296184 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= 215 RedAO= T EigKep= 7.56D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.001854 -0.000925 -0.020512 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.678765008 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000330367 -0.001972000 0.000934629 2 6 0.000724390 -0.000627698 0.002115779 3 6 0.000775384 -0.000039570 -0.000915682 4 6 -0.001427160 0.002253146 -0.000383080 5 1 0.000209576 -0.000140407 -0.000294223 6 1 0.000034739 -0.000285635 -0.000354200 7 6 0.001357910 -0.002772816 -0.000541457 8 1 -0.000163393 0.000128169 -0.000564029 9 6 -0.001546909 0.003621998 0.000709013 10 1 -0.000111758 -0.000494905 0.000039736 11 1 -0.000065873 0.000105270 0.000384872 12 1 -0.000593462 -0.000368813 -0.000275028 13 6 0.000724094 0.001152209 0.000850714 14 1 -0.000072124 0.000036813 0.000594933 15 1 -0.000244625 0.000238526 -0.000263553 16 6 -0.001519328 -0.000005617 -0.000941628 17 1 0.000260450 0.000297610 0.000154464 18 1 0.000346297 -0.000298558 -0.000000152 19 6 -0.003545691 0.014418994 -0.005608585 20 6 -0.004997681 0.005032838 -0.001868683 21 8 0.007697042 -0.006507271 0.002442851 22 8 0.004482333 -0.003720323 0.001249500 23 8 -0.002654578 -0.010051961 0.002533807 ------------------------------------------------------------------- Cartesian Forces: Max 0.014418994 RMS 0.002989144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010607198 RMS 0.001277543 Search for a saddle point. Step number 36 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 18 24 25 26 27 28 29 30 31 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 -0.00035 0.00232 0.00412 0.00685 Eigenvalues --- 0.01118 0.01250 0.01438 0.01897 0.02329 Eigenvalues --- 0.02433 0.02662 0.02957 0.03148 0.03344 Eigenvalues --- 0.03452 0.03671 0.03811 0.03954 0.04031 Eigenvalues --- 0.04091 0.04285 0.04579 0.04861 0.06022 Eigenvalues --- 0.06064 0.06343 0.06706 0.07696 0.08123 Eigenvalues --- 0.09074 0.09797 0.10366 0.10722 0.11079 Eigenvalues --- 0.12500 0.13874 0.17373 0.18136 0.19083 Eigenvalues --- 0.20614 0.21548 0.23051 0.24637 0.25029 Eigenvalues --- 0.27156 0.31325 0.32598 0.38447 0.38934 Eigenvalues --- 0.39076 0.39089 0.39126 0.39237 0.39338 Eigenvalues --- 0.39462 0.39619 0.39827 0.40990 0.44999 Eigenvalues --- 0.62911 0.64135 0.69164 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D72 1 -0.58481 -0.58291 -0.16582 -0.14777 0.12922 D34 D33 D20 D3 D65 1 -0.12872 -0.11879 -0.11431 0.11305 -0.11273 RFO step: Lambda0=2.218763196D-05 Lambda=-1.22822488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10113502 RMS(Int)= 0.00524875 Iteration 2 RMS(Cart)= 0.00626442 RMS(Int)= 0.00108368 Iteration 3 RMS(Cart)= 0.00002102 RMS(Int)= 0.00108352 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00108352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 -0.00006 0.00000 -0.00421 -0.00366 2.62895 R2 2.64707 0.00209 0.00000 0.00312 0.00478 2.65185 R3 2.05542 0.00001 0.00000 -0.00100 -0.00100 2.05442 R4 4.20830 0.00150 0.00000 -0.02653 -0.02725 4.18105 R5 2.05505 0.00013 0.00000 0.00229 0.00229 2.05734 R6 2.86754 0.00027 0.00000 -0.02943 -0.02937 2.83817 R7 2.62343 0.00059 0.00000 0.00718 0.00817 2.63161 R8 4.46022 0.00021 0.00000 -0.04015 -0.04023 4.41999 R9 2.05479 -0.00003 0.00000 0.00008 0.00008 2.05486 R10 2.85723 0.00065 0.00000 0.00542 0.00518 2.86241 R11 2.05549 0.00003 0.00000 -0.00069 -0.00069 2.05480 R12 2.04164 0.00012 0.00000 0.00073 0.00073 2.04237 R13 2.63516 0.00302 0.00000 0.02201 0.02081 2.65598 R14 2.80418 0.00078 0.00000 0.00312 0.00256 2.80674 R15 2.04038 -0.00006 0.00000 -0.00033 -0.00033 2.04005 R16 2.78783 -0.00015 0.00000 -0.00945 -0.00885 2.77898 R17 2.06680 -0.00028 0.00000 0.00037 0.00037 2.06717 R18 2.07560 -0.00005 0.00000 -0.00021 -0.00021 2.07539 R19 2.94299 0.00106 0.00000 0.01013 0.00989 2.95287 R20 2.06541 0.00018 0.00000 0.00061 0.00061 2.06603 R21 2.07390 0.00000 0.00000 -0.00202 -0.00202 2.07188 R22 2.61508 0.00830 0.00000 0.07474 0.07474 2.68983 R23 2.28817 -0.01061 0.00000 -0.03513 -0.03513 2.25305 R24 2.65171 -0.00114 0.00000 -0.02442 -0.02472 2.62700 R25 2.26261 0.00588 0.00000 0.01949 0.01949 2.28210 A1 2.06628 0.00002 0.00000 -0.01508 -0.01659 2.04970 A2 2.10134 -0.00026 0.00000 0.00372 0.00427 2.10561 A3 2.08843 0.00020 0.00000 0.01762 0.01814 2.10658 A4 1.67636 -0.00019 0.00000 -0.01117 -0.01194 1.66443 A5 2.09003 -0.00031 0.00000 -0.01950 -0.01863 2.07140 A6 2.07088 -0.00042 0.00000 0.02629 0.02518 2.09606 A7 1.71227 -0.00021 0.00000 0.00985 0.01023 1.72251 A8 1.75728 0.00039 0.00000 0.00433 0.00434 1.76162 A9 2.01622 0.00073 0.00000 -0.00827 -0.00779 2.00843 A10 1.63852 -0.00041 0.00000 -0.00536 -0.00532 1.63320 A11 2.09151 -0.00012 0.00000 -0.01469 -0.01414 2.07737 A12 2.09514 0.00001 0.00000 -0.00402 -0.00552 2.08962 A13 1.71884 -0.00008 0.00000 -0.02210 -0.02230 1.69655 A14 1.69545 0.00079 0.00000 0.03063 0.03031 1.72576 A15 2.03084 0.00000 0.00000 0.01737 0.01835 2.04920 A16 2.07366 -0.00006 0.00000 0.00209 0.00034 2.07401 A17 2.09080 -0.00016 0.00000 0.00810 0.00763 2.09843 A18 2.09422 0.00021 0.00000 0.00570 0.00528 2.09951 A19 1.59536 0.00022 0.00000 0.06430 0.06548 1.66084 A20 1.89983 -0.00069 0.00000 -0.02495 -0.02737 1.87246 A21 1.72781 0.00049 0.00000 -0.02331 -0.02236 1.70546 A22 2.20444 -0.00008 0.00000 -0.01782 -0.01711 2.18733 A23 2.07041 -0.00032 0.00000 0.00528 0.00603 2.07644 A24 1.86488 0.00038 0.00000 0.00007 -0.00158 1.86330 A25 1.83341 0.00037 0.00000 0.01811 0.01529 1.84869 A26 1.57686 -0.00031 0.00000 -0.04536 -0.04430 1.53256 A27 1.71554 0.00051 0.00000 0.01176 0.01417 1.72971 A28 2.22172 -0.00004 0.00000 0.01501 0.01583 2.23755 A29 1.87755 -0.00019 0.00000 -0.00588 -0.00687 1.87068 A30 2.09103 0.00001 0.00000 0.00023 0.00002 2.09105 A31 1.92960 0.00043 0.00000 0.02141 0.02279 1.95239 A32 1.86336 -0.00013 0.00000 -0.01364 -0.01258 1.85078 A33 1.97135 -0.00056 0.00000 -0.02266 -0.02642 1.94493 A34 1.83657 -0.00022 0.00000 -0.00010 -0.00065 1.83592 A35 1.95394 0.00000 0.00000 0.00350 0.00512 1.95906 A36 1.90150 0.00051 0.00000 0.01216 0.01251 1.91402 A37 1.96525 0.00087 0.00000 0.01914 0.01548 1.98072 A38 1.93497 0.00010 0.00000 0.00075 0.00198 1.93696 A39 1.85478 -0.00050 0.00000 -0.00127 -0.00048 1.85430 A40 1.95140 -0.00056 0.00000 -0.02634 -0.02490 1.92650 A41 1.90393 0.00004 0.00000 0.01528 0.01585 1.91978 A42 1.84676 -0.00001 0.00000 -0.00746 -0.00792 1.83884 A43 1.88951 -0.00030 0.00000 -0.00373 -0.00589 1.88362 A44 2.27959 -0.00145 0.00000 -0.00051 0.00018 2.27977 A45 2.11395 0.00175 0.00000 0.00487 0.00559 2.11954 A46 1.87888 0.00149 0.00000 0.00982 0.00592 1.88480 A47 2.27632 0.00031 0.00000 -0.00737 -0.00551 2.27081 A48 2.12781 -0.00180 0.00000 -0.00210 -0.00024 2.12758 A49 1.90423 -0.00137 0.00000 -0.02185 -0.02529 1.87894 D1 -1.19947 -0.00026 0.00000 0.00659 0.00756 -1.19190 D2 -2.99606 0.00018 0.00000 0.00651 0.00703 -2.98903 D3 0.64509 -0.00003 0.00000 0.01191 0.01198 0.65707 D4 1.69318 -0.00040 0.00000 0.03725 0.03772 1.73091 D5 -0.10341 0.00004 0.00000 0.03717 0.03719 -0.06622 D6 -2.74545 -0.00017 0.00000 0.04258 0.04214 -2.70331 D7 -0.00842 -0.00017 0.00000 -0.06371 -0.06384 -0.07226 D8 2.89726 -0.00017 0.00000 0.01231 0.01201 2.90927 D9 -2.90295 0.00003 0.00000 -0.09215 -0.09199 -2.99494 D10 0.00272 0.00004 0.00000 -0.01613 -0.01613 -0.01341 D11 -1.24822 0.00029 0.00000 0.11478 0.11422 -1.13400 D12 1.00958 0.00009 0.00000 0.11706 0.11666 1.12624 D13 2.95312 0.00052 0.00000 0.09957 0.09818 3.05130 D14 0.86839 -0.00012 0.00000 0.09415 0.09434 0.96273 D15 3.12620 -0.00032 0.00000 0.09643 0.09677 -3.06021 D16 -1.21345 0.00011 0.00000 0.07894 0.07830 -1.13515 D17 2.92819 0.00070 0.00000 0.08945 0.09031 3.01850 D18 -1.09719 0.00050 0.00000 0.09173 0.09274 -1.00445 D19 0.84635 0.00092 0.00000 0.07424 0.07427 0.92062 D20 -0.64880 -0.00001 0.00000 0.10234 0.10328 -0.54552 D21 -2.84978 -0.00002 0.00000 0.12199 0.12295 -2.72683 D22 1.43465 0.00021 0.00000 0.13111 0.13157 1.56622 D23 1.14924 -0.00014 0.00000 0.10015 0.09992 1.24915 D24 -1.05174 -0.00015 0.00000 0.11980 0.11959 -0.93216 D25 -3.05051 0.00008 0.00000 0.12892 0.12821 -2.92230 D26 2.97177 0.00007 0.00000 0.11122 0.11154 3.08331 D27 0.77079 0.00006 0.00000 0.13087 0.13121 0.90199 D28 -1.22797 0.00029 0.00000 0.13999 0.13983 -1.08814 D29 1.16116 0.00050 0.00000 0.03042 0.02970 1.19086 D30 -1.74404 0.00055 0.00000 -0.04608 -0.04653 -1.79057 D31 2.94285 0.00014 0.00000 -0.00145 -0.00186 2.94100 D32 0.03765 0.00019 0.00000 -0.07796 -0.07808 -0.04043 D33 -0.59387 -0.00018 0.00000 -0.00144 -0.00149 -0.59536 D34 2.78412 -0.00013 0.00000 -0.07794 -0.07772 2.70640 D35 -1.01784 -0.00029 0.00000 0.08880 0.08908 -0.92876 D36 1.23332 -0.00036 0.00000 0.09287 0.09371 1.32703 D37 -2.95174 -0.00036 0.00000 0.08637 0.08731 -2.86443 D38 -3.12880 -0.00007 0.00000 0.10873 0.10807 -3.02073 D39 -0.87764 -0.00014 0.00000 0.11281 0.11270 -0.76494 D40 1.22049 -0.00014 0.00000 0.10630 0.10630 1.32678 D41 1.09306 -0.00024 0.00000 0.08843 0.08720 1.18026 D42 -2.93897 -0.00031 0.00000 0.09250 0.09184 -2.84713 D43 -0.84084 -0.00031 0.00000 0.08600 0.08543 -0.75541 D44 2.72804 0.00019 0.00000 0.12254 0.12187 2.84991 D45 -1.56636 0.00007 0.00000 0.12562 0.12540 -1.44095 D46 0.52321 0.00028 0.00000 0.11831 0.11766 0.64087 D47 1.00540 0.00019 0.00000 0.11119 0.11112 1.11651 D48 2.99419 0.00007 0.00000 0.11427 0.11465 3.10883 D49 -1.19943 0.00028 0.00000 0.10696 0.10690 -1.09252 D50 -0.79542 -0.00014 0.00000 0.11571 0.11522 -0.68020 D51 1.19337 -0.00026 0.00000 0.11879 0.11875 1.31212 D52 -3.00024 -0.00005 0.00000 0.11148 0.11100 -2.88924 D53 0.00638 0.00017 0.00000 -0.11033 -0.11038 -0.10399 D54 -1.77869 0.00030 0.00000 -0.07170 -0.07091 -1.84960 D55 1.82142 0.00082 0.00000 -0.09228 -0.09112 1.73030 D56 1.86418 -0.00017 0.00000 -0.05428 -0.05477 1.80941 D57 0.07910 -0.00004 0.00000 -0.01565 -0.01531 0.06380 D58 -2.60397 0.00048 0.00000 -0.03623 -0.03552 -2.63949 D59 -1.84411 -0.00026 0.00000 -0.07361 -0.07361 -1.91771 D60 2.65400 -0.00014 0.00000 -0.03497 -0.03414 2.61986 D61 -0.02907 0.00038 0.00000 -0.05555 -0.05435 -0.08342 D62 -1.87084 0.00030 0.00000 0.16596 0.16917 -1.70168 D63 1.25065 0.00025 0.00000 0.18639 0.18862 1.43927 D64 2.72655 -0.00017 0.00000 0.10338 0.10447 2.83102 D65 -0.43515 -0.00021 0.00000 0.12381 0.12393 -0.31122 D66 0.10034 -0.00015 0.00000 0.12963 0.13054 0.23088 D67 -3.06135 -0.00019 0.00000 0.15006 0.14999 -2.91136 D68 1.84500 0.00036 0.00000 -0.01215 -0.01400 1.83100 D69 -1.27876 0.00034 0.00000 -0.05425 -0.05628 -1.33503 D70 -0.05297 -0.00019 0.00000 -0.03471 -0.03414 -0.08711 D71 3.10647 -0.00021 0.00000 -0.07681 -0.07642 3.03005 D72 -2.77670 0.00030 0.00000 -0.05824 -0.05747 -2.83418 D73 0.38273 0.00028 0.00000 -0.10034 -0.09975 0.28298 D74 0.07719 -0.00014 0.00000 -0.16046 -0.16016 -0.08297 D75 2.26929 0.00024 0.00000 -0.16536 -0.16535 2.10395 D76 -1.97745 -0.00008 0.00000 -0.18052 -0.18003 -2.15748 D77 -2.11458 -0.00027 0.00000 -0.17406 -0.17378 -2.28836 D78 0.07753 0.00011 0.00000 -0.17896 -0.17896 -0.10144 D79 2.11396 -0.00021 0.00000 -0.19412 -0.19364 1.92032 D80 2.14468 -0.00031 0.00000 -0.18345 -0.18383 1.96084 D81 -1.94641 0.00007 0.00000 -0.18834 -0.18901 -2.13542 D82 0.09003 -0.00025 0.00000 -0.20350 -0.20369 -0.11366 D83 0.11793 -0.00002 0.00000 0.11731 0.11587 0.23380 D84 -3.03949 -0.00004 0.00000 0.15459 0.15343 -2.88606 D85 -0.13543 0.00021 0.00000 -0.15147 -0.14974 -0.28517 D86 3.02419 0.00022 0.00000 -0.16970 -0.16719 2.85700 Item Value Threshold Converged? Maximum Force 0.010607 0.000450 NO RMS Force 0.001278 0.000300 NO Maximum Displacement 0.393198 0.001800 NO RMS Displacement 0.101176 0.001200 NO Predicted change in Energy=-1.119293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580640 -1.191221 0.650111 2 6 0 0.790281 -1.380964 0.791359 3 6 0 -0.091285 1.128858 0.236464 4 6 0 -1.024255 0.098307 0.319101 5 1 0 -1.254625 -2.042195 0.591114 6 1 0 -2.047487 0.256867 -0.012851 7 6 0 1.261753 -1.085223 -1.350015 8 1 0 0.724853 -1.959655 -1.689406 9 6 0 0.935165 0.243856 -1.669814 10 1 0 0.093240 0.605674 -2.240496 11 1 0 -0.391727 2.078857 -0.199023 12 1 0 1.168441 -2.395588 0.904494 13 6 0 1.105481 1.134809 1.164959 14 1 0 1.891394 1.809001 0.812225 15 1 0 0.754504 1.571291 2.109654 16 6 0 1.637701 -0.312069 1.419879 17 1 0 2.678651 -0.397293 1.096688 18 1 0 1.649475 -0.523080 2.495711 19 6 0 2.185535 1.017378 -1.641193 20 6 0 2.741529 -1.147762 -1.238872 21 8 0 3.223812 0.155090 -1.188984 22 8 0 3.478534 -2.103301 -1.192467 23 8 0 2.404916 2.149657 -1.943355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391178 0.000000 3 C 2.406936 2.717403 0.000000 4 C 1.403298 2.388265 1.392587 0.000000 5 H 1.087150 2.158464 3.396280 2.169980 0.000000 6 H 2.165207 3.373748 2.156213 1.087354 2.505812 7 C 2.721424 2.212517 3.041345 3.067983 3.319027 8 H 2.787139 2.548207 3.730143 3.365812 3.020914 9 C 3.120764 2.952695 2.338958 2.795764 3.890117 10 H 3.469662 3.691171 2.538327 2.838619 4.104384 11 H 3.383803 3.787923 1.087387 2.142690 4.283921 12 H 2.138806 1.088699 3.801959 3.371959 2.468672 13 C 2.918645 2.562820 1.514724 2.515072 3.999095 14 H 3.890831 3.374724 2.173732 3.416234 4.977755 15 H 3.397698 3.233419 2.102367 2.922284 4.404526 16 C 2.507287 1.501897 2.542860 2.909662 3.470698 17 H 3.384188 2.150994 3.277449 3.815989 4.293247 18 H 2.970869 2.092605 3.295958 3.503224 3.790646 19 C 4.216599 3.689999 2.953292 3.871718 5.116531 20 C 3.821904 2.825525 3.922302 4.261584 4.485322 21 O 4.434938 3.493321 3.737645 4.508172 5.296528 22 O 4.550151 3.418193 5.023176 5.235172 5.058428 23 O 5.176976 4.748789 3.467659 4.591945 6.114524 6 7 8 9 10 6 H 0.000000 7 C 3.813172 0.000000 8 H 3.925516 1.080777 0.000000 9 C 3.412024 1.405483 2.213611 0.000000 10 H 3.109145 2.239980 2.698804 1.079550 0.000000 11 H 2.468977 3.751023 4.447198 2.700203 2.563801 12 H 4.268399 2.609324 2.667419 3.694339 4.478235 13 C 3.478394 3.358282 4.227054 2.976365 3.591900 14 H 4.313311 3.667187 4.671375 3.086190 3.741719 15 H 3.752851 4.391319 5.186648 4.009876 4.504830 16 C 3.994624 2.900244 3.635311 3.216958 4.077494 17 H 4.898509 2.909846 3.744412 3.332319 4.339020 18 H 4.535276 3.905885 4.520385 4.295350 5.111517 19 C 4.598734 2.314970 3.316419 1.470571 2.215031 20 C 5.139143 1.485262 2.220165 2.320617 3.330349 21 O 5.401873 2.326796 3.311701 2.340295 3.333044 22 O 6.123626 2.444468 2.801846 3.493670 4.460619 23 O 5.208972 3.481856 4.446745 2.422203 2.795715 11 12 13 14 15 11 H 0.000000 12 H 4.865442 0.000000 13 C 2.234570 3.540552 0.000000 14 H 2.511590 4.267287 1.093899 0.000000 15 H 2.627063 4.166520 1.098249 1.741364 0.000000 16 C 3.529299 2.197016 1.562594 2.220933 2.191546 17 H 4.151796 2.512141 2.197012 2.359752 2.933218 18 H 4.265931 2.503927 2.194407 2.886390 2.310066 19 C 3.138292 4.377595 3.009120 2.594696 4.052595 20 C 4.616237 2.936953 3.696646 3.697590 4.749121 21 O 4.213434 3.887564 3.314849 2.918149 4.357077 22 O 5.784141 3.133562 4.655556 4.673747 5.641540 23 O 3.296805 5.504395 3.518532 2.823645 4.414210 16 17 18 19 20 16 C 0.000000 17 H 1.093294 0.000000 18 H 1.096393 1.741347 0.000000 19 C 3.381969 3.120970 4.446835 0.000000 20 C 2.997628 2.453976 3.940802 2.271304 0.000000 21 O 3.088713 2.413840 4.063917 1.423395 1.390146 22 O 3.663541 2.964879 4.409673 3.407614 1.207636 23 O 4.237931 3.975393 5.236365 1.192261 3.388595 21 22 23 21 O 0.000000 22 O 2.272713 0.000000 23 O 2.284286 4.450184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.214371 -1.004127 -0.604076 2 6 0 -1.192821 -1.417051 0.245220 3 6 0 -1.600098 1.254245 -0.042146 4 6 0 -2.388877 0.376868 -0.781967 5 1 0 -2.712605 -1.715312 -1.258197 6 1 0 -3.017098 0.750075 -1.587196 7 6 0 0.454208 -0.740108 -1.067897 8 1 0 0.232953 -1.433664 -1.866711 9 6 0 0.366807 0.659661 -1.159499 10 1 0 0.023981 1.254076 -1.992907 11 1 0 -1.593713 2.308947 -0.306672 12 1 0 -0.944664 -2.476240 0.287675 13 6 0 -1.188005 0.886575 1.368310 14 1 0 -0.353446 1.499174 1.721651 15 1 0 -2.035803 1.156275 2.012243 16 6 0 -0.895336 -0.642929 1.497392 17 1 0 0.135141 -0.807189 1.823625 18 1 0 -1.522024 -1.079474 2.284010 19 6 0 1.347780 1.218757 -0.217330 20 6 0 1.579859 -1.039543 -0.146349 21 8 0 1.924337 0.137888 0.507484 22 8 0 2.155778 -2.079517 0.066151 23 8 0 1.691435 2.345285 -0.032069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2045250 0.8609318 0.6665243 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 816.3215381073 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= 215 RedAO= T EigKep= 7.48D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998160 0.037653 0.002357 -0.047473 Ang= 6.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.675978954 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004660868 0.005978810 0.001087819 2 6 0.000459728 -0.010717002 -0.002971475 3 6 -0.000109347 -0.000733008 -0.005511420 4 6 -0.000881935 0.000151511 0.006789909 5 1 0.000146513 0.000200922 -0.002238424 6 1 0.000498868 -0.000520404 -0.002298797 7 6 0.000216717 0.002303013 -0.001227322 8 1 0.000434905 -0.000371792 -0.000061770 9 6 0.001087216 -0.002115838 0.007547710 10 1 0.001009816 -0.002091209 -0.002046512 11 1 0.000072921 0.001150184 0.002338724 12 1 0.000098213 0.000075767 -0.000262940 13 6 -0.003689660 -0.003794640 0.000941659 14 1 -0.000148566 -0.001413711 -0.001857886 15 1 0.000175469 -0.000576473 0.000744758 16 6 0.006709479 0.008146479 0.001689118 17 1 -0.000563452 -0.000719484 0.002036492 18 1 -0.000712956 0.001376152 0.001080270 19 6 0.000404649 -0.014402863 0.000968545 20 6 0.004454849 -0.007835206 -0.000860526 21 8 -0.002781631 0.004429537 -0.008045555 22 8 -0.006228231 0.006532560 0.002692319 23 8 0.004007301 0.014946696 -0.000534698 ------------------------------------------------------------------- Cartesian Forces: Max 0.014946696 RMS 0.004216394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015066366 RMS 0.001942298 Search for a saddle point. Step number 37 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 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05830 -0.00082 0.00305 0.00502 0.01003 Eigenvalues --- 0.01119 0.01254 0.01455 0.01897 0.02330 Eigenvalues --- 0.02452 0.02668 0.02961 0.03148 0.03345 Eigenvalues --- 0.03476 0.03692 0.03812 0.03960 0.04032 Eigenvalues --- 0.04101 0.04311 0.04584 0.04871 0.06047 Eigenvalues --- 0.06105 0.06376 0.06715 0.07723 0.08159 Eigenvalues --- 0.09105 0.09850 0.10420 0.10930 0.11121 Eigenvalues --- 0.12538 0.13958 0.17317 0.18402 0.19175 Eigenvalues --- 0.20460 0.21687 0.23068 0.24567 0.25088 Eigenvalues --- 0.27058 0.31659 0.32674 0.38450 0.38947 Eigenvalues --- 0.39079 0.39092 0.39126 0.39243 0.39342 Eigenvalues --- 0.39478 0.39625 0.39827 0.41127 0.45045 Eigenvalues --- 0.62950 0.64533 0.69440 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D72 1 -0.58487 -0.58289 -0.16540 -0.14875 0.12830 D34 D33 D3 D65 D20 1 -0.12803 -0.11875 0.11420 -0.11417 -0.11368 RFO step: Lambda0=2.515007982D-08 Lambda=-5.69263847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.05807927 RMS(Int)= 0.00252276 Iteration 2 RMS(Cart)= 0.00287726 RMS(Int)= 0.00097905 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00097903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 0.00462 0.00000 0.00642 0.00649 2.63544 R2 2.65185 -0.00297 0.00000 -0.00195 -0.00115 2.65070 R3 2.05442 -0.00013 0.00000 0.00097 0.00097 2.05538 R4 4.18105 0.00156 0.00000 0.18309 0.18308 4.36413 R5 2.05734 -0.00006 0.00000 -0.00161 -0.00161 2.05573 R6 2.83817 0.00745 0.00000 0.03386 0.03370 2.87187 R7 2.63161 -0.00116 0.00000 -0.00385 -0.00315 2.62845 R8 4.41999 0.00156 0.00000 -0.13321 -0.13317 4.28682 R9 2.05486 0.00005 0.00000 -0.00025 -0.00025 2.05461 R10 2.86241 -0.00115 0.00000 0.00155 0.00111 2.86352 R11 2.05480 0.00015 0.00000 0.00094 0.00094 2.05574 R12 2.04237 0.00011 0.00000 -0.00139 -0.00139 2.04098 R13 2.65598 -0.00109 0.00000 -0.00848 -0.00786 2.64812 R14 2.80674 -0.00148 0.00000 -0.01244 -0.01299 2.79375 R15 2.04005 -0.00040 0.00000 0.00080 0.00080 2.04086 R16 2.77898 0.00251 0.00000 0.02872 0.02965 2.80863 R17 2.06717 -0.00038 0.00000 0.00089 0.00089 2.06806 R18 2.07539 0.00035 0.00000 -0.00006 -0.00006 2.07533 R19 2.95287 -0.00263 0.00000 -0.01033 -0.01110 2.94178 R20 2.06603 -0.00108 0.00000 -0.00242 -0.00242 2.06361 R21 2.07188 0.00079 0.00000 0.00309 0.00309 2.07498 R22 2.68983 -0.00526 0.00000 -0.05154 -0.05174 2.63809 R23 2.25305 0.01507 0.00000 0.03046 0.03046 2.28350 R24 2.62700 0.00183 0.00000 0.02943 0.02851 2.65551 R25 2.28210 -0.00887 0.00000 -0.01750 -0.01750 2.26460 A1 2.04970 0.00091 0.00000 0.02438 0.02405 2.07375 A2 2.10561 -0.00014 0.00000 -0.01484 -0.01502 2.09059 A3 2.10658 -0.00091 0.00000 -0.01822 -0.01831 2.08827 A4 1.66443 -0.00071 0.00000 -0.03223 -0.03257 1.63185 A5 2.07140 0.00103 0.00000 0.01214 0.01226 2.08365 A6 2.09606 -0.00163 0.00000 0.00669 0.00398 2.10003 A7 1.72251 0.00019 0.00000 0.01770 0.01851 1.74102 A8 1.76162 0.00058 0.00000 -0.05441 -0.05449 1.70712 A9 2.00843 0.00059 0.00000 0.01515 0.01484 2.02327 A10 1.63320 0.00081 0.00000 0.04987 0.05016 1.68336 A11 2.07737 0.00001 0.00000 0.01693 0.01454 2.09191 A12 2.08962 -0.00043 0.00000 -0.03081 -0.03225 2.05737 A13 1.69655 0.00052 0.00000 0.02234 0.02255 1.71910 A14 1.72576 -0.00008 0.00000 0.01713 0.01715 1.74291 A15 2.04920 -0.00006 0.00000 -0.02049 -0.02129 2.02790 A16 2.07401 0.00015 0.00000 -0.00977 -0.01014 2.06387 A17 2.09843 -0.00008 0.00000 -0.00785 -0.00851 2.08992 A18 2.09951 -0.00029 0.00000 0.00751 0.00639 2.10590 A19 1.66084 -0.00118 0.00000 -0.03679 -0.03583 1.62501 A20 1.87246 0.00032 0.00000 -0.03725 -0.03775 1.83470 A21 1.70546 0.00128 0.00000 0.00541 0.00544 1.71090 A22 2.18733 0.00074 0.00000 0.02503 0.02257 2.20990 A23 2.07644 -0.00025 0.00000 0.00744 0.00676 2.08320 A24 1.86330 -0.00063 0.00000 0.00958 0.00985 1.87316 A25 1.84869 -0.00006 0.00000 0.03989 0.03800 1.88669 A26 1.53256 -0.00044 0.00000 0.01504 0.01696 1.54951 A27 1.72971 0.00190 0.00000 0.06749 0.06804 1.79775 A28 2.23755 -0.00056 0.00000 -0.03610 -0.03826 2.19930 A29 1.87068 0.00076 0.00000 -0.00233 -0.00477 1.86591 A30 2.09105 -0.00075 0.00000 -0.01320 -0.01684 2.07421 A31 1.95239 -0.00153 0.00000 -0.01468 -0.01374 1.93866 A32 1.85078 -0.00069 0.00000 -0.00530 -0.00423 1.84655 A33 1.94493 0.00356 0.00000 0.02163 0.01869 1.96362 A34 1.83592 0.00126 0.00000 0.01824 0.01773 1.85365 A35 1.95906 -0.00163 0.00000 -0.00940 -0.00915 1.94991 A36 1.91402 -0.00110 0.00000 -0.01079 -0.00918 1.90484 A37 1.98072 -0.00313 0.00000 -0.01694 -0.01850 1.96222 A38 1.93696 0.00064 0.00000 -0.00739 -0.00655 1.93041 A39 1.85430 0.00201 0.00000 0.02121 0.02148 1.87578 A40 1.92650 0.00157 0.00000 0.02222 0.02173 1.94823 A41 1.91978 -0.00021 0.00000 -0.00720 -0.00566 1.91413 A42 1.83884 -0.00072 0.00000 -0.01195 -0.01214 1.82669 A43 1.88362 -0.00091 0.00000 0.00560 0.00567 1.88929 A44 2.27977 0.00258 0.00000 -0.00554 -0.00588 2.27389 A45 2.11954 -0.00167 0.00000 0.00073 0.00039 2.11993 A46 1.88480 -0.00012 0.00000 0.00095 -0.00103 1.88378 A47 2.27081 -0.00079 0.00000 0.00727 0.00825 2.27906 A48 2.12758 0.00091 0.00000 -0.00822 -0.00724 2.12033 A49 1.87894 0.00144 0.00000 0.01875 0.01666 1.89560 D1 -1.19190 0.00007 0.00000 0.02825 0.02752 -1.16439 D2 -2.98903 0.00003 0.00000 0.02378 0.02258 -2.96644 D3 0.65707 -0.00013 0.00000 -0.05478 -0.05594 0.60114 D4 1.73091 -0.00077 0.00000 -0.01786 -0.01766 1.71324 D5 -0.06622 -0.00081 0.00000 -0.02233 -0.02260 -0.08881 D6 -2.70331 -0.00096 0.00000 -0.10089 -0.10111 -2.80442 D7 -0.07226 0.00066 0.00000 0.01960 0.01988 -0.05238 D8 2.90927 -0.00087 0.00000 -0.05107 -0.04969 2.85958 D9 -2.99494 0.00139 0.00000 0.06529 0.06457 -2.93037 D10 -0.01341 -0.00013 0.00000 -0.00538 -0.00499 -0.01840 D11 -1.13400 -0.00144 0.00000 0.03510 0.03459 -1.09941 D12 1.12624 -0.00106 0.00000 0.03143 0.03113 1.15737 D13 3.05130 -0.00117 0.00000 0.03417 0.03402 3.08532 D14 0.96273 -0.00050 0.00000 0.04364 0.04303 1.00576 D15 -3.06021 -0.00013 0.00000 0.03998 0.03957 -3.02064 D16 -1.13515 -0.00024 0.00000 0.04272 0.04246 -1.09269 D17 3.01850 0.00033 0.00000 0.04997 0.04887 3.06736 D18 -1.00445 0.00071 0.00000 0.04631 0.04541 -0.95904 D19 0.92062 0.00060 0.00000 0.04905 0.04830 0.96891 D20 -0.54552 0.00023 0.00000 0.12467 0.12340 -0.42212 D21 -2.72683 0.00002 0.00000 0.11396 0.11383 -2.61300 D22 1.56622 -0.00055 0.00000 0.11999 0.11964 1.68585 D23 1.24915 -0.00080 0.00000 0.05340 0.05169 1.30085 D24 -0.93216 -0.00100 0.00000 0.04269 0.04213 -0.89003 D25 -2.92230 -0.00157 0.00000 0.04872 0.04793 -2.87436 D26 3.08331 -0.00008 0.00000 0.04952 0.04806 3.13136 D27 0.90199 -0.00028 0.00000 0.03882 0.03849 0.94048 D28 -1.08814 -0.00085 0.00000 0.04485 0.04430 -1.04385 D29 1.19086 -0.00068 0.00000 -0.00055 -0.00077 1.19008 D30 -1.79057 0.00083 0.00000 0.07161 0.07087 -1.71970 D31 2.94100 0.00038 0.00000 0.05672 0.05849 2.99948 D32 -0.04043 0.00189 0.00000 0.12888 0.13014 0.08970 D33 -0.59536 -0.00099 0.00000 -0.04454 -0.04297 -0.63833 D34 2.70640 0.00052 0.00000 0.02762 0.02867 2.73507 D35 -0.92876 0.00018 0.00000 0.06273 0.06402 -0.86474 D36 1.32703 -0.00058 0.00000 0.03701 0.03726 1.36429 D37 -2.86443 -0.00131 0.00000 0.02931 0.02878 -2.83565 D38 -3.02073 -0.00005 0.00000 0.03320 0.03428 -2.98645 D39 -0.76494 -0.00081 0.00000 0.00748 0.00752 -0.75742 D40 1.32678 -0.00155 0.00000 -0.00022 -0.00096 1.32583 D41 1.18026 -0.00010 0.00000 0.04491 0.04626 1.22652 D42 -2.84713 -0.00086 0.00000 0.01919 0.01950 -2.82763 D43 -0.75541 -0.00160 0.00000 0.01149 0.01103 -0.74438 D44 2.84991 0.00053 0.00000 0.10477 0.10384 2.95375 D45 -1.44095 0.00087 0.00000 0.11611 0.11566 -1.32530 D46 0.64087 0.00108 0.00000 0.11174 0.11223 0.75310 D47 1.11651 -0.00027 0.00000 0.04340 0.04367 1.16019 D48 3.10883 0.00008 0.00000 0.05474 0.05549 -3.11886 D49 -1.09252 0.00029 0.00000 0.05037 0.05206 -1.04046 D50 -0.68020 -0.00081 0.00000 0.01347 0.01419 -0.66601 D51 1.31212 -0.00046 0.00000 0.02482 0.02601 1.33813 D52 -2.88924 -0.00025 0.00000 0.02045 0.02258 -2.86666 D53 -0.10399 -0.00066 0.00000 -0.06257 -0.06296 -0.16695 D54 -1.84960 0.00023 0.00000 -0.10118 -0.09960 -1.94920 D55 1.73030 0.00172 0.00000 0.02752 0.02768 1.75798 D56 1.80941 -0.00155 0.00000 -0.13007 -0.13140 1.67800 D57 0.06380 -0.00066 0.00000 -0.16868 -0.16804 -0.10424 D58 -2.63949 0.00082 0.00000 -0.03998 -0.04076 -2.68025 D59 -1.91771 -0.00196 0.00000 -0.05797 -0.05809 -1.97580 D60 2.61986 -0.00107 0.00000 -0.09658 -0.09473 2.52514 D61 -0.08342 0.00041 0.00000 0.03212 0.03255 -0.05087 D62 -1.70168 -0.00229 0.00000 -0.05384 -0.05255 -1.75422 D63 1.43927 -0.00190 0.00000 -0.05970 -0.05893 1.38034 D64 2.83102 -0.00161 0.00000 -0.01583 -0.01545 2.81557 D65 -0.31122 -0.00122 0.00000 -0.02170 -0.02183 -0.33305 D66 0.23088 -0.00164 0.00000 -0.08941 -0.08864 0.14224 D67 -2.91136 -0.00124 0.00000 -0.09528 -0.09502 -3.00638 D68 1.83100 0.00141 0.00000 0.09764 0.09737 1.92836 D69 -1.33503 0.00141 0.00000 0.13549 0.13493 -1.20010 D70 -0.08711 0.00053 0.00000 0.02894 0.02939 -0.05772 D71 3.03005 0.00053 0.00000 0.06679 0.06695 3.09700 D72 -2.83418 0.00186 0.00000 0.15195 0.15258 -2.68159 D73 0.28298 0.00185 0.00000 0.18980 0.19015 0.47313 D74 -0.08297 0.00026 0.00000 -0.13724 -0.13749 -0.22047 D75 2.10395 -0.00002 0.00000 -0.14232 -0.14327 1.96067 D76 -2.15748 -0.00010 0.00000 -0.14811 -0.14877 -2.30625 D77 -2.28836 0.00075 0.00000 -0.12743 -0.12667 -2.41503 D78 -0.10144 0.00047 0.00000 -0.13251 -0.13245 -0.23389 D79 1.92032 0.00039 0.00000 -0.13830 -0.13795 1.78237 D80 1.96084 0.00087 0.00000 -0.13747 -0.13727 1.82357 D81 -2.13542 0.00060 0.00000 -0.14255 -0.14305 -2.27847 D82 -0.11366 0.00051 0.00000 -0.14834 -0.14855 -0.26222 D83 0.23380 -0.00150 0.00000 -0.08523 -0.08537 0.14842 D84 -2.88606 -0.00157 0.00000 -0.11879 -0.11885 -3.00491 D85 -0.28517 0.00150 0.00000 0.10483 0.10543 -0.17974 D86 2.85700 0.00114 0.00000 0.11011 0.11111 2.96811 Item Value Threshold Converged? Maximum Force 0.015066 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.244806 0.001800 NO RMS Displacement 0.057819 0.001200 NO Predicted change in Energy=-3.838183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583400 -1.186492 0.691295 2 6 0 0.785756 -1.390249 0.861138 3 6 0 -0.100455 1.109728 0.198034 4 6 0 -1.036287 0.087880 0.319262 5 1 0 -1.249944 -2.041419 0.602841 6 1 0 -2.044372 0.209727 -0.071038 7 6 0 1.254204 -1.073416 -1.377944 8 1 0 0.670168 -1.929658 -1.681654 9 6 0 0.955602 0.272896 -1.626930 10 1 0 0.143896 0.640963 -2.236851 11 1 0 -0.398328 2.070303 -0.215113 12 1 0 1.163174 -2.402744 0.986905 13 6 0 1.054647 1.132656 1.178533 14 1 0 1.816537 1.856105 0.872274 15 1 0 0.637883 1.507675 2.122859 16 6 0 1.663783 -0.280305 1.414917 17 1 0 2.676331 -0.354464 1.012748 18 1 0 1.779021 -0.457596 2.492395 19 6 0 2.247175 1.008275 -1.632446 20 6 0 2.725845 -1.190741 -1.299586 21 8 0 3.264751 0.106964 -1.314586 22 8 0 3.427856 -2.159184 -1.226060 23 8 0 2.481402 2.174393 -1.845709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394615 0.000000 3 C 2.397743 2.734037 0.000000 4 C 1.402690 2.407973 1.390918 0.000000 5 H 1.087661 2.152862 3.378598 2.158699 0.000000 6 H 2.159866 3.382085 2.158985 1.087849 2.480502 7 C 2.769715 2.309397 3.014120 3.078224 3.336359 8 H 2.784711 2.601945 3.655811 3.314531 2.986342 9 C 3.142055 2.997562 2.268488 2.790971 3.897739 10 H 3.527406 3.759700 2.491609 2.869224 4.147507 11 H 3.385638 3.812583 1.087255 2.150012 4.277915 12 H 2.148761 1.087845 3.815302 3.389186 2.470061 13 C 2.880807 2.556969 1.515310 2.490364 3.964507 14 H 3.879413 3.406090 2.164841 3.401624 4.966548 15 H 3.286251 3.164138 2.099633 2.841061 4.297722 16 C 2.528762 1.519730 2.554512 2.937073 3.500114 17 H 3.379563 2.161043 3.243170 3.802647 4.292957 18 H 3.058804 2.125421 3.354553 3.598057 3.905578 19 C 4.269535 3.755878 2.978643 3.929047 5.150435 20 C 3.861958 2.910751 3.939923 4.290591 4.488850 21 O 4.528228 3.622269 3.823371 4.600951 5.354862 22 O 4.551105 3.453745 5.016255 5.231242 5.023999 23 O 5.208162 4.786325 3.460691 4.627610 6.139334 6 7 8 9 10 6 H 0.000000 7 C 3.772938 0.000000 8 H 3.813107 1.080041 0.000000 9 C 3.380035 1.401325 2.221646 0.000000 10 H 3.108895 2.215762 2.682032 1.079974 0.000000 11 H 2.488365 3.737112 4.392279 2.656507 2.534649 12 H 4.269965 2.714388 2.754645 3.746233 4.549250 13 C 3.466575 3.382625 4.207881 2.935919 3.568764 14 H 4.301978 3.736548 4.708366 3.081198 3.733759 15 H 3.700317 4.392892 5.127438 3.960624 4.472392 16 C 4.024749 2.932039 3.646422 3.171811 4.061306 17 H 4.876263 2.873107 3.710220 3.212847 4.238395 18 H 4.651327 3.954009 4.562807 4.263857 5.123108 19 C 4.636059 2.320388 3.334790 1.486261 2.219010 20 C 5.121094 1.478388 2.217607 2.320161 3.301525 21 O 5.453784 2.332297 3.318799 2.336078 3.297797 22 O 6.073804 2.434487 2.804477 3.491096 4.432484 23 O 5.243282 3.503297 4.488955 2.447779 2.822824 11 12 13 14 15 11 H 0.000000 12 H 4.887871 0.000000 13 C 2.220939 3.542253 0.000000 14 H 2.476675 4.310199 1.094371 0.000000 15 H 2.618473 4.105812 1.098218 1.753452 0.000000 16 C 3.526281 2.222285 1.556722 2.209535 2.179570 17 H 4.103738 2.546716 2.206551 2.376046 2.975765 18 H 4.296711 2.535620 2.186288 2.824786 2.302399 19 C 3.183617 4.435212 3.056009 2.679158 4.116010 20 C 4.644453 3.023066 3.785782 3.850596 4.832614 21 O 4.299034 4.001514 3.486007 3.152646 4.547357 22 O 5.792259 3.175739 4.717033 4.808524 5.696057 23 O 3.310971 5.541806 3.502412 2.816165 4.426355 16 17 18 19 20 16 C 0.000000 17 H 1.092013 0.000000 18 H 1.098030 1.733539 0.000000 19 C 3.359644 3.006374 4.402529 0.000000 20 C 3.053751 2.459410 3.976568 2.274993 0.000000 21 O 3.187987 2.444511 4.125436 1.396015 1.405234 22 O 3.690109 2.972216 4.409192 3.404697 1.198377 23 O 4.162419 3.821504 5.122486 1.208377 3.417914 21 22 23 21 O 0.000000 22 O 2.273734 0.000000 23 O 2.273762 4.478798 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.239311 -1.030559 -0.548484 2 6 0 -1.240095 -1.426321 0.340275 3 6 0 -1.594061 1.242070 -0.138634 4 6 0 -2.400329 0.336191 -0.819786 5 1 0 -2.707067 -1.766832 -1.198186 6 1 0 -2.977048 0.649962 -1.687172 7 6 0 0.468609 -0.753290 -1.059965 8 1 0 0.195666 -1.460353 -1.829414 9 6 0 0.356569 0.641843 -1.128990 10 1 0 0.064593 1.213183 -1.997705 11 1 0 -1.601239 2.291967 -0.421103 12 1 0 -0.996563 -2.482426 0.433776 13 6 0 -1.254566 0.940775 1.307094 14 1 0 -0.472367 1.611551 1.675704 15 1 0 -2.159034 1.179175 1.882581 16 6 0 -0.885013 -0.554433 1.533299 17 1 0 0.168171 -0.673349 1.796272 18 1 0 -1.433806 -0.943619 2.401073 19 6 0 1.383403 1.203813 -0.213145 20 6 0 1.603273 -1.059981 -0.163242 21 8 0 2.023478 0.142730 0.429714 22 8 0 2.137509 -2.102504 0.089436 23 8 0 1.679990 2.352285 0.017556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2037098 0.8469663 0.6546356 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.0325452267 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= 215 RedAO= T EigKep= 8.15D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012432 0.001208 0.000428 Ang= 1.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.677768963 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568718 -0.000867198 -0.000340588 2 6 -0.000633123 0.001969437 0.001283503 3 6 0.001319870 0.001416871 0.000241800 4 6 -0.000234355 -0.000592174 -0.000169879 5 1 -0.000014928 -0.000063193 0.000184513 6 1 0.000190489 -0.000049562 -0.000119174 7 6 0.002050768 0.002758265 0.000358167 8 1 0.000141870 0.000108996 -0.000332823 9 6 0.000133764 -0.000729858 -0.000075836 10 1 -0.000073179 -0.000010139 -0.000352311 11 1 -0.000511208 -0.000066029 0.000029257 12 1 0.000076388 0.000050783 -0.000934784 13 6 0.000828093 -0.000913729 0.000503452 14 1 0.000008249 -0.001071571 -0.000404395 15 1 0.000889199 0.000594374 0.000254358 16 6 -0.001332123 -0.001192821 -0.000503732 17 1 0.000362208 0.000337783 0.000564274 18 1 -0.001748087 0.000254475 0.000008667 19 6 0.000149353 0.009147531 -0.000881450 20 6 -0.003847669 0.003406114 -0.000527506 21 8 0.000060116 -0.001036669 -0.002408357 22 8 0.003263775 -0.003852464 0.001599101 23 8 -0.002648190 -0.009599222 0.002023743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009599222 RMS 0.002044019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010131227 RMS 0.001027321 Search for a saddle point. Step number 38 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 12 20 21 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05822 0.00048 0.00290 0.00408 0.01032 Eigenvalues --- 0.01116 0.01275 0.01460 0.01889 0.02347 Eigenvalues --- 0.02450 0.02624 0.02989 0.03140 0.03395 Eigenvalues --- 0.03514 0.03722 0.03825 0.03990 0.04089 Eigenvalues --- 0.04112 0.04352 0.04602 0.04852 0.06000 Eigenvalues --- 0.06118 0.06392 0.06720 0.07742 0.08146 Eigenvalues --- 0.08988 0.09836 0.10446 0.10741 0.10919 Eigenvalues --- 0.12542 0.14049 0.17463 0.18555 0.19255 Eigenvalues --- 0.20602 0.21814 0.23070 0.24640 0.25109 Eigenvalues --- 0.27147 0.31783 0.32833 0.38451 0.38951 Eigenvalues --- 0.39077 0.39094 0.39130 0.39245 0.39337 Eigenvalues --- 0.39485 0.39625 0.39829 0.41193 0.45212 Eigenvalues --- 0.62972 0.64862 0.69354 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.58693 0.58342 0.16472 0.14672 0.12825 D72 D33 D6 D3 D20 1 -0.12682 0.11931 -0.11586 -0.11380 0.11238 RFO step: Lambda0=6.636398760D-08 Lambda=-1.98664453D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06613327 RMS(Int)= 0.00194260 Iteration 2 RMS(Cart)= 0.00249345 RMS(Int)= 0.00044795 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00044794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63544 -0.00183 0.00000 -0.00620 -0.00608 2.62936 R2 2.65070 -0.00028 0.00000 -0.00094 -0.00070 2.65000 R3 2.05538 0.00005 0.00000 -0.00003 -0.00003 2.05536 R4 4.36413 0.00045 0.00000 0.00440 0.00435 4.36848 R5 2.05573 -0.00013 0.00000 -0.00043 -0.00043 2.05530 R6 2.87187 -0.00184 0.00000 -0.01226 -0.01228 2.85959 R7 2.62845 0.00041 0.00000 0.00297 0.00308 2.63153 R8 4.28682 -0.00017 0.00000 0.00130 0.00123 4.28805 R9 2.05461 0.00007 0.00000 0.00028 0.00028 2.05489 R10 2.86352 0.00062 0.00000 0.00082 0.00081 2.86433 R11 2.05574 -0.00014 0.00000 -0.00031 -0.00031 2.05543 R12 2.04098 -0.00007 0.00000 -0.00010 -0.00010 2.04088 R13 2.64812 -0.00097 0.00000 -0.00263 -0.00287 2.64525 R14 2.79375 -0.00068 0.00000 -0.00232 -0.00240 2.79135 R15 2.04086 0.00025 0.00000 0.00070 0.00070 2.04155 R16 2.80863 -0.00238 0.00000 -0.00672 -0.00666 2.80197 R17 2.06806 -0.00059 0.00000 -0.00168 -0.00168 2.06638 R18 2.07533 0.00009 0.00000 -0.00040 -0.00040 2.07493 R19 2.94178 -0.00122 0.00000 0.00075 0.00071 2.94249 R20 2.06361 0.00010 0.00000 0.00192 0.00192 2.06553 R21 2.07498 -0.00022 0.00000 -0.00022 -0.00022 2.07476 R22 2.63809 0.00017 0.00000 0.00471 0.00478 2.64287 R23 2.28350 -0.01013 0.00000 -0.01191 -0.01191 2.27159 R24 2.65551 -0.00064 0.00000 -0.00571 -0.00572 2.64979 R25 2.26460 0.00512 0.00000 0.00699 0.00699 2.27159 A1 2.07375 -0.00008 0.00000 -0.00265 -0.00322 2.07053 A2 2.09059 0.00002 0.00000 0.00443 0.00469 2.09528 A3 2.08827 0.00011 0.00000 0.00080 0.00104 2.08931 A4 1.63185 -0.00034 0.00000 0.00475 0.00468 1.63653 A5 2.08365 -0.00025 0.00000 0.00262 0.00274 2.08639 A6 2.10003 0.00029 0.00000 -0.00535 -0.00579 2.09424 A7 1.74102 -0.00023 0.00000 -0.01602 -0.01552 1.72551 A8 1.70712 0.00055 0.00000 0.01327 0.01268 1.71980 A9 2.02327 -0.00002 0.00000 0.00174 0.00215 2.02542 A10 1.68336 -0.00070 0.00000 -0.01312 -0.01320 1.67016 A11 2.09191 -0.00014 0.00000 -0.00722 -0.00720 2.08472 A12 2.05737 -0.00039 0.00000 0.01125 0.01081 2.06818 A13 1.71910 -0.00020 0.00000 -0.00196 -0.00152 1.71757 A14 1.74291 0.00081 0.00000 -0.00031 -0.00083 1.74208 A15 2.02790 0.00058 0.00000 0.00343 0.00378 2.03168 A16 2.06387 -0.00003 0.00000 0.00556 0.00497 2.06884 A17 2.08992 0.00005 0.00000 -0.00172 -0.00146 2.08845 A18 2.10590 -0.00005 0.00000 -0.00647 -0.00622 2.09967 A19 1.62501 -0.00033 0.00000 -0.02470 -0.02416 1.60085 A20 1.83470 0.00002 0.00000 0.01492 0.01336 1.84807 A21 1.71090 0.00026 0.00000 0.01073 0.01143 1.72232 A22 2.20990 -0.00010 0.00000 -0.00331 -0.00292 2.20697 A23 2.08320 -0.00032 0.00000 0.00086 0.00083 2.08403 A24 1.87316 0.00047 0.00000 0.00367 0.00341 1.87656 A25 1.88669 -0.00001 0.00000 -0.00307 -0.00465 1.88204 A26 1.54951 0.00022 0.00000 0.02263 0.02325 1.57276 A27 1.79775 -0.00031 0.00000 -0.02817 -0.02756 1.77020 A28 2.19930 0.00033 0.00000 0.00391 0.00410 2.20339 A29 1.86591 0.00007 0.00000 0.00111 0.00100 1.86691 A30 2.07421 -0.00038 0.00000 -0.00247 -0.00246 2.07175 A31 1.93866 0.00051 0.00000 -0.00132 -0.00055 1.93810 A32 1.84655 0.00036 0.00000 0.00669 0.00717 1.85373 A33 1.96362 -0.00061 0.00000 0.00474 0.00272 1.96635 A34 1.85365 -0.00012 0.00000 -0.00623 -0.00654 1.84711 A35 1.94991 -0.00008 0.00000 -0.00418 -0.00382 1.94609 A36 1.90484 -0.00003 0.00000 0.00029 0.00106 1.90591 A37 1.96222 0.00082 0.00000 0.01025 0.00839 1.97062 A38 1.93041 0.00002 0.00000 0.00115 0.00170 1.93210 A39 1.87578 -0.00038 0.00000 -0.01189 -0.01125 1.86453 A40 1.94823 -0.00064 0.00000 -0.00222 -0.00188 1.94635 A41 1.91413 -0.00031 0.00000 -0.00711 -0.00635 1.90778 A42 1.82669 0.00046 0.00000 0.00906 0.00878 1.83547 A43 1.88929 0.00021 0.00000 -0.00053 -0.00075 1.88854 A44 2.27389 -0.00086 0.00000 -0.00047 -0.00035 2.27354 A45 2.11993 0.00065 0.00000 0.00096 0.00107 2.12100 A46 1.88378 -0.00056 0.00000 0.00128 0.00081 1.88459 A47 2.27906 0.00075 0.00000 -0.00007 0.00016 2.27921 A48 2.12033 -0.00019 0.00000 -0.00127 -0.00105 2.11928 A49 1.89560 -0.00004 0.00000 0.00366 0.00335 1.89895 D1 -1.16439 -0.00043 0.00000 -0.01198 -0.01146 -1.17584 D2 -2.96644 0.00008 0.00000 0.00334 0.00330 -2.96314 D3 0.60114 0.00005 0.00000 0.00551 0.00516 0.60629 D4 1.71324 -0.00021 0.00000 -0.00092 -0.00043 1.71281 D5 -0.08881 0.00030 0.00000 0.01440 0.01433 -0.07448 D6 -2.80442 0.00028 0.00000 0.01657 0.01618 -2.78824 D7 -0.05238 0.00033 0.00000 0.03370 0.03371 -0.01868 D8 2.85958 0.00017 0.00000 0.02021 0.02018 2.87976 D9 -2.93037 0.00012 0.00000 0.02209 0.02215 -2.90822 D10 -0.01840 -0.00004 0.00000 0.00861 0.00863 -0.00978 D11 -1.09941 0.00025 0.00000 -0.05862 -0.05875 -1.15817 D12 1.15737 0.00001 0.00000 -0.06756 -0.06762 1.08975 D13 3.08532 0.00060 0.00000 -0.05624 -0.05644 3.02889 D14 1.00576 -0.00013 0.00000 -0.05757 -0.05753 0.94823 D15 -3.02064 -0.00037 0.00000 -0.06651 -0.06639 -3.08703 D16 -1.09269 0.00022 0.00000 -0.05518 -0.05521 -1.14790 D17 3.06736 -0.00006 0.00000 -0.05615 -0.05584 3.01153 D18 -0.95904 -0.00030 0.00000 -0.06509 -0.06470 -1.02374 D19 0.96891 0.00029 0.00000 -0.05377 -0.05352 0.91539 D20 -0.42212 -0.00045 0.00000 -0.08283 -0.08295 -0.50507 D21 -2.61300 -0.00024 0.00000 -0.08854 -0.08820 -2.70120 D22 1.68585 -0.00058 0.00000 -0.09333 -0.09325 1.59260 D23 1.30085 -0.00046 0.00000 -0.07031 -0.07105 1.22979 D24 -0.89003 -0.00024 0.00000 -0.07603 -0.07630 -0.96633 D25 -2.87436 -0.00059 0.00000 -0.08081 -0.08135 -2.95572 D26 3.13136 -0.00042 0.00000 -0.08101 -0.08138 3.04998 D27 0.94048 -0.00021 0.00000 -0.08672 -0.08663 0.85385 D28 -1.04385 -0.00055 0.00000 -0.09151 -0.09168 -1.13553 D29 1.19008 0.00039 0.00000 -0.00101 -0.00153 1.18855 D30 -1.71970 0.00053 0.00000 0.01193 0.01142 -1.70828 D31 2.99948 -0.00032 0.00000 -0.01329 -0.01314 2.98635 D32 0.08970 -0.00017 0.00000 -0.00034 -0.00018 0.08952 D33 -0.63833 -0.00005 0.00000 0.00403 0.00441 -0.63393 D34 2.73507 0.00010 0.00000 0.01697 0.01736 2.75243 D35 -0.86474 -0.00061 0.00000 -0.07467 -0.07455 -0.93929 D36 1.36429 -0.00018 0.00000 -0.06217 -0.06186 1.30244 D37 -2.83565 -0.00055 0.00000 -0.06197 -0.06179 -2.89744 D38 -2.98645 -0.00025 0.00000 -0.06354 -0.06364 -3.05009 D39 -0.75742 0.00019 0.00000 -0.05105 -0.05095 -0.80836 D40 1.32583 -0.00018 0.00000 -0.05084 -0.05088 1.27494 D41 1.22652 -0.00101 0.00000 -0.06651 -0.06696 1.15956 D42 -2.82763 -0.00058 0.00000 -0.05402 -0.05427 -2.88190 D43 -0.74438 -0.00095 0.00000 -0.05381 -0.05420 -0.79859 D44 2.95375 -0.00065 0.00000 -0.08720 -0.08750 2.86625 D45 -1.32530 -0.00034 0.00000 -0.09147 -0.09150 -1.41680 D46 0.75310 -0.00047 0.00000 -0.08427 -0.08409 0.66901 D47 1.16019 -0.00019 0.00000 -0.07502 -0.07474 1.08545 D48 -3.11886 0.00013 0.00000 -0.07929 -0.07873 3.08559 D49 -1.04046 -0.00001 0.00000 -0.07209 -0.07133 -1.11179 D50 -0.66601 -0.00058 0.00000 -0.07364 -0.07368 -0.73969 D51 1.33813 -0.00027 0.00000 -0.07791 -0.07768 1.26045 D52 -2.86666 -0.00041 0.00000 -0.07071 -0.07027 -2.93693 D53 -0.16695 0.00077 0.00000 0.08301 0.08320 -0.08375 D54 -1.94920 0.00032 0.00000 0.05350 0.05394 -1.89526 D55 1.75798 0.00044 0.00000 0.04998 0.05025 1.80823 D56 1.67800 0.00029 0.00000 0.06098 0.06075 1.73875 D57 -0.10424 -0.00015 0.00000 0.03146 0.03148 -0.07276 D58 -2.68025 -0.00003 0.00000 0.02794 0.02779 -2.65245 D59 -1.97580 0.00030 0.00000 0.06409 0.06401 -1.91179 D60 2.52514 -0.00014 0.00000 0.03457 0.03474 2.55988 D61 -0.05087 -0.00002 0.00000 0.03105 0.03106 -0.01981 D62 -1.75422 -0.00071 0.00000 -0.07068 -0.06957 -1.82380 D63 1.38034 -0.00068 0.00000 -0.07958 -0.07866 1.30168 D64 2.81557 -0.00040 0.00000 -0.04831 -0.04823 2.76734 D65 -0.33305 -0.00037 0.00000 -0.05721 -0.05731 -0.39037 D66 0.14224 -0.00047 0.00000 -0.04962 -0.04984 0.09240 D67 -3.00638 -0.00043 0.00000 -0.05852 -0.05893 -3.06531 D68 1.92836 0.00037 0.00000 -0.01725 -0.01831 1.91005 D69 -1.20010 0.00003 0.00000 -0.01483 -0.01576 -1.21586 D70 -0.05772 0.00048 0.00000 -0.00203 -0.00181 -0.05953 D71 3.09700 0.00015 0.00000 0.00039 0.00074 3.09773 D72 -2.68159 0.00033 0.00000 -0.00758 -0.00757 -2.68916 D73 0.47313 0.00000 0.00000 -0.00516 -0.00502 0.46811 D74 -0.22047 0.00032 0.00000 0.11137 0.11153 -0.10894 D75 1.96067 0.00048 0.00000 0.11909 0.11884 2.07951 D76 -2.30625 0.00048 0.00000 0.12455 0.12461 -2.18164 D77 -2.41503 0.00018 0.00000 0.11274 0.11317 -2.30186 D78 -0.23389 0.00034 0.00000 0.12045 0.12048 -0.11341 D79 1.78237 0.00034 0.00000 0.12591 0.12625 1.90862 D80 1.82357 0.00039 0.00000 0.12270 0.12278 1.94635 D81 -2.27847 0.00055 0.00000 0.13041 0.13009 -2.14838 D82 -0.26222 0.00055 0.00000 0.13587 0.13587 -0.12635 D83 0.14842 -0.00076 0.00000 -0.02927 -0.02966 0.11876 D84 -3.00491 -0.00047 0.00000 -0.03145 -0.03195 -3.03687 D85 -0.17974 0.00085 0.00000 0.04863 0.04896 -0.13078 D86 2.96811 0.00081 0.00000 0.05656 0.05704 3.02515 Item Value Threshold Converged? Maximum Force 0.010131 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.253171 0.001800 NO RMS Displacement 0.066060 0.001200 NO Predicted change in Energy=-1.373183D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.596049 -1.186527 0.672551 2 6 0 0.764600 -1.412206 0.856107 3 6 0 -0.067903 1.111017 0.210178 4 6 0 -1.022848 0.104573 0.329901 5 1 0 -1.277278 -2.026956 0.560379 6 1 0 -2.029331 0.254510 -0.054251 7 6 0 1.277684 -1.066663 -1.371291 8 1 0 0.731626 -1.949997 -1.667792 9 6 0 0.924664 0.260069 -1.644461 10 1 0 0.088540 0.587880 -2.244943 11 1 0 -0.358054 2.077859 -0.194136 12 1 0 1.130401 -2.431563 0.956173 13 6 0 1.112558 1.104693 1.160935 14 1 0 1.912471 1.755998 0.798110 15 1 0 0.756452 1.559366 2.094786 16 6 0 1.636222 -0.331365 1.457708 17 1 0 2.675467 -0.452456 1.141451 18 1 0 1.645049 -0.497487 2.542946 19 6 0 2.183468 1.042335 -1.689037 20 6 0 2.750382 -1.123562 -1.272289 21 8 0 3.241425 0.186487 -1.366263 22 8 0 3.488486 -2.060221 -1.121095 23 8 0 2.367212 2.205509 -1.930385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391398 0.000000 3 C 2.402381 2.734399 0.000000 4 C 1.402321 2.402598 1.392546 0.000000 5 H 1.087647 2.152820 3.381139 2.158997 0.000000 6 H 2.158501 3.378275 2.156554 1.087686 2.479605 7 C 2.775343 2.311700 3.008976 3.091649 3.343851 8 H 2.796929 2.580770 3.679106 3.360091 3.001060 9 C 3.126300 3.012469 2.269138 2.777605 3.865275 10 H 3.482665 3.751522 2.515108 2.845803 4.070953 11 H 3.385854 3.813649 1.087402 2.147190 4.273613 12 H 2.147366 1.087617 3.813438 3.385362 2.473313 13 C 2.899577 2.559058 1.515740 2.500164 3.984873 14 H 3.868707 3.370236 2.164150 3.400371 4.953964 15 H 3.375195 3.219415 2.105309 2.897784 4.399110 16 C 2.516109 1.513231 2.557506 2.921069 3.488368 17 H 3.385490 2.157303 3.292081 3.827065 4.294285 18 H 2.999278 2.111238 3.311086 3.518198 3.848356 19 C 4.274417 3.809950 2.946253 3.903328 5.143654 20 C 3.871042 2.925187 3.890216 4.279321 4.516286 21 O 4.557207 3.691804 3.780419 4.589957 5.387945 22 O 4.545759 3.427653 4.947417 5.209976 5.053807 23 O 5.202125 4.839501 3.421945 4.584248 6.115551 6 7 8 9 10 6 H 0.000000 7 C 3.796898 0.000000 8 H 3.884102 1.079987 0.000000 9 C 3.354830 1.399808 2.218603 0.000000 10 H 3.065232 2.216945 2.680948 1.080343 0.000000 11 H 2.477365 3.734883 4.425233 2.655780 2.573965 12 H 4.268471 2.702172 2.697428 3.748401 4.522129 13 C 3.474328 3.339794 4.180663 2.935804 3.593844 14 H 4.303345 3.616168 4.605374 3.029805 3.735156 15 H 3.752545 4.379658 5.145216 3.962126 4.497015 16 C 4.008185 2.944902 3.634146 3.237216 4.117033 17 H 4.905571 2.940225 3.730013 3.366647 4.386588 18 H 4.562016 3.972426 4.546915 4.315926 5.150206 19 C 4.587033 2.317171 3.326011 1.482739 2.214562 20 C 5.121362 1.477119 2.216934 2.320818 3.310664 21 O 5.432022 2.329526 3.309770 2.334564 3.297557 22 O 6.078029 2.436678 2.812704 3.497262 4.453662 23 O 5.162932 3.493819 4.473514 2.438736 2.812119 11 12 13 14 15 11 H 0.000000 12 H 4.886061 0.000000 13 C 2.223953 3.542224 0.000000 14 H 2.498685 4.262896 1.093481 0.000000 15 H 2.598100 4.166988 1.098006 1.748261 0.000000 16 C 3.536960 2.217707 1.557100 2.206461 2.180534 17 H 4.169956 2.517622 2.206304 2.361635 2.939200 18 H 4.258690 2.554087 2.181853 2.862545 2.284972 19 C 3.125120 4.491553 3.045173 2.601663 4.076888 20 C 4.590630 3.049795 3.683499 3.644244 4.744582 21 O 4.231716 4.087091 3.429563 2.985631 4.476466 22 O 5.725279 3.164412 4.568301 4.553098 5.559434 23 O 3.233872 5.600389 3.513148 2.802415 4.383384 16 17 18 19 20 16 C 0.000000 17 H 1.093029 0.000000 18 H 1.097914 1.740108 0.000000 19 C 3.476857 3.238537 4.535485 0.000000 20 C 3.053164 2.506419 4.021162 2.277319 0.000000 21 O 3.289325 2.648997 4.277633 1.398546 1.402207 22 O 3.615252 2.892234 4.389258 3.413427 1.202076 23 O 4.295259 4.073816 5.276210 1.202075 3.415059 21 22 23 21 O 0.000000 22 O 2.273509 0.000000 23 O 2.271328 4.484268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.290135 -0.868361 -0.638019 2 6 0 -1.335217 -1.404086 0.220538 3 6 0 -1.497584 1.314587 -0.023173 4 6 0 -2.366452 0.525411 -0.772476 5 1 0 -2.794236 -1.507859 -1.359061 6 1 0 -2.921825 0.956474 -1.602420 7 6 0 0.444660 -0.722254 -1.087552 8 1 0 0.158297 -1.392937 -1.884139 9 6 0 0.385699 0.676021 -1.116089 10 1 0 0.104324 1.286338 -1.961951 11 1 0 -1.441230 2.382565 -0.219870 12 1 0 -1.148064 -2.475452 0.212931 13 6 0 -1.144838 0.868364 1.381790 14 1 0 -0.264427 1.399980 1.753221 15 1 0 -1.978432 1.185163 2.022398 16 6 0 -0.969735 -0.674711 1.495019 17 1 0 0.040421 -0.941041 1.816522 18 1 0 -1.632154 -1.058447 2.282015 19 6 0 1.439964 1.172331 -0.199183 20 6 0 1.546624 -1.102411 -0.180338 21 8 0 2.045105 0.068050 0.409340 22 8 0 2.000327 -2.182393 0.089434 23 8 0 1.779495 2.296326 0.058381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1979825 0.8513325 0.6568156 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2717949179 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= 215 RedAO= T EigKep= 7.88D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999377 -0.025741 0.000608 0.024151 Ang= -4.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679028737 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075226 -0.000413882 0.000277356 2 6 -0.000217363 -0.000465352 -0.000392320 3 6 0.000196260 -0.000236362 0.000226398 4 6 -0.000298922 0.000753225 -0.000216367 5 1 0.000027685 -0.000026732 -0.000021663 6 1 -0.000003786 -0.000019900 -0.000086752 7 6 -0.000217347 0.001021915 0.000086585 8 1 0.000178928 -0.000057321 -0.000098405 9 6 0.000098949 -0.000858306 0.000025484 10 1 -0.000211115 -0.000289175 0.000114803 11 1 0.000288970 0.000149807 0.000214960 12 1 0.000105014 0.000037060 -0.000356252 13 6 -0.000201104 -0.000234703 -0.000269708 14 1 -0.000135469 0.000038626 -0.000420765 15 1 0.000299538 0.000278979 -0.000044328 16 6 0.000433141 0.000219763 -0.000074585 17 1 0.000347148 -0.000184949 0.000420487 18 1 -0.000362941 0.000011563 0.000016073 19 6 -0.000137253 0.000049445 0.000185925 20 6 0.000017413 0.000154955 -0.000110873 21 8 -0.000070075 -0.000243937 0.000092907 22 8 -0.000091876 0.000149582 0.000389636 23 8 -0.000121022 0.000165698 0.000041405 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021915 RMS 0.000281980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892667 RMS 0.000180577 Search for a saddle point. Step number 39 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 13 24 25 28 29 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05946 0.00075 0.00214 0.00416 0.01021 Eigenvalues --- 0.01117 0.01257 0.01459 0.01864 0.02284 Eigenvalues --- 0.02378 0.02620 0.02966 0.03139 0.03360 Eigenvalues --- 0.03514 0.03703 0.03819 0.03988 0.04090 Eigenvalues --- 0.04118 0.04356 0.04598 0.04846 0.05989 Eigenvalues --- 0.06103 0.06376 0.06714 0.07736 0.08135 Eigenvalues --- 0.08987 0.09849 0.10426 0.10696 0.10936 Eigenvalues --- 0.12538 0.13972 0.17434 0.18487 0.19189 Eigenvalues --- 0.20626 0.21786 0.23081 0.24665 0.25108 Eigenvalues --- 0.27174 0.31665 0.33228 0.38451 0.38946 Eigenvalues --- 0.39077 0.39093 0.39130 0.39243 0.39337 Eigenvalues --- 0.39479 0.39623 0.39830 0.41119 0.45333 Eigenvalues --- 0.62985 0.64926 0.69229 Eigenvectors required to have negative eigenvalues: R4 R8 R2 D60 D34 1 0.58435 0.58332 0.16699 0.14805 0.12852 D72 D20 D33 D6 D3 1 -0.12433 0.12169 0.11743 -0.11696 -0.11491 RFO step: Lambda0=8.150957092D-07 Lambda=-5.89014326D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05138179 RMS(Int)= 0.00137155 Iteration 2 RMS(Cart)= 0.00163407 RMS(Int)= 0.00037642 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00037642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00007 0.00000 0.00204 0.00231 2.63167 R2 2.65000 0.00057 0.00000 0.00134 0.00190 2.65190 R3 2.05536 0.00000 0.00000 0.00010 0.00010 2.05545 R4 4.36848 -0.00046 0.00000 -0.08488 -0.08492 4.28356 R5 2.05530 -0.00003 0.00000 -0.00045 -0.00045 2.05485 R6 2.85959 0.00042 0.00000 0.01352 0.01336 2.87295 R7 2.63153 -0.00008 0.00000 -0.00663 -0.00637 2.62516 R8 4.28805 -0.00035 0.00000 0.08694 0.08690 4.37495 R9 2.05489 -0.00002 0.00000 0.00008 0.00008 2.05497 R10 2.86433 -0.00033 0.00000 -0.00465 -0.00482 2.85951 R11 2.05543 0.00003 0.00000 0.00004 0.00004 2.05547 R12 2.04088 -0.00002 0.00000 0.00040 0.00040 2.04128 R13 2.64525 -0.00089 0.00000 -0.00571 -0.00563 2.63962 R14 2.79135 -0.00011 0.00000 0.00901 0.00895 2.80030 R15 2.04155 0.00001 0.00000 -0.00073 -0.00073 2.04082 R16 2.80197 -0.00017 0.00000 -0.00730 -0.00711 2.79486 R17 2.06638 0.00007 0.00000 0.00027 0.00027 2.06665 R18 2.07493 -0.00002 0.00000 0.00003 0.00003 2.07496 R19 2.94249 0.00017 0.00000 0.00330 0.00287 2.94536 R20 2.06553 0.00023 0.00000 0.00103 0.00103 2.06655 R21 2.07476 0.00001 0.00000 -0.00009 -0.00009 2.07467 R22 2.64287 0.00003 0.00000 0.00596 0.00587 2.64873 R23 2.27159 0.00013 0.00000 0.00564 0.00564 2.27723 R24 2.64979 -0.00019 0.00000 -0.00555 -0.00581 2.64398 R25 2.27159 -0.00012 0.00000 -0.00299 -0.00299 2.26861 A1 2.07053 -0.00010 0.00000 0.00077 0.00032 2.07085 A2 2.09528 0.00002 0.00000 0.00002 0.00021 2.09549 A3 2.08931 0.00007 0.00000 -0.00276 -0.00253 2.08678 A4 1.63653 0.00015 0.00000 0.02180 0.02200 1.65854 A5 2.08639 0.00002 0.00000 0.00396 0.00407 2.09046 A6 2.09424 0.00007 0.00000 -0.01676 -0.01775 2.07650 A7 1.72551 0.00005 0.00000 -0.00843 -0.00834 1.71717 A8 1.71980 -0.00034 0.00000 0.02161 0.02167 1.74147 A9 2.02542 -0.00004 0.00000 -0.00191 -0.00179 2.02363 A10 1.67016 0.00007 0.00000 -0.01685 -0.01659 1.65357 A11 2.08472 -0.00004 0.00000 0.00847 0.00846 2.09318 A12 2.06818 0.00026 0.00000 0.02210 0.02106 2.08923 A13 1.71757 0.00013 0.00000 -0.00156 -0.00159 1.71599 A14 1.74208 -0.00031 0.00000 -0.02900 -0.02890 1.71318 A15 2.03168 -0.00018 0.00000 -0.00832 -0.00858 2.02310 A16 2.06884 -0.00010 0.00000 0.00127 0.00081 2.06966 A17 2.08845 0.00004 0.00000 -0.00040 -0.00018 2.08827 A18 2.09967 0.00004 0.00000 -0.00116 -0.00093 2.09874 A19 1.60085 0.00007 0.00000 0.00130 0.00160 1.60245 A20 1.84807 0.00014 0.00000 0.02890 0.02824 1.87630 A21 1.72232 -0.00042 0.00000 -0.00547 -0.00523 1.71710 A22 2.20697 -0.00007 0.00000 -0.00183 -0.00223 2.20475 A23 2.08403 0.00006 0.00000 -0.00461 -0.00489 2.07915 A24 1.87656 0.00010 0.00000 -0.00657 -0.00624 1.87033 A25 1.88204 0.00017 0.00000 -0.02331 -0.02411 1.85793 A26 1.57276 0.00016 0.00000 0.00491 0.00548 1.57824 A27 1.77020 -0.00055 0.00000 -0.03701 -0.03676 1.73343 A28 2.20339 -0.00015 0.00000 0.00284 0.00229 2.20568 A29 1.86691 0.00015 0.00000 0.00803 0.00753 1.87444 A30 2.07175 0.00009 0.00000 0.01873 0.01824 2.08999 A31 1.93810 -0.00020 0.00000 -0.00950 -0.00891 1.92919 A32 1.85373 -0.00003 0.00000 0.00246 0.00306 1.85679 A33 1.96635 0.00011 0.00000 0.00540 0.00342 1.96977 A34 1.84711 -0.00002 0.00000 -0.00839 -0.00871 1.83840 A35 1.94609 0.00012 0.00000 0.00983 0.01048 1.95658 A36 1.90591 0.00002 0.00000 -0.00096 -0.00045 1.90546 A37 1.97062 -0.00014 0.00000 0.00015 -0.00183 1.96879 A38 1.93210 -0.00003 0.00000 0.00034 0.00105 1.93316 A39 1.86453 0.00007 0.00000 -0.00907 -0.00855 1.85598 A40 1.94635 0.00015 0.00000 0.00581 0.00635 1.95270 A41 1.90778 0.00003 0.00000 -0.00015 0.00044 1.90822 A42 1.83547 -0.00006 0.00000 0.00238 0.00207 1.83754 A43 1.88854 -0.00010 0.00000 -0.00301 -0.00271 1.88583 A44 2.27354 -0.00010 0.00000 0.00431 0.00414 2.27768 A45 2.12100 0.00020 0.00000 -0.00145 -0.00163 2.11937 A46 1.88459 -0.00004 0.00000 0.00188 0.00180 1.88639 A47 2.27921 0.00003 0.00000 -0.00469 -0.00467 2.27454 A48 2.11928 0.00001 0.00000 0.00268 0.00268 2.12196 A49 1.89895 -0.00011 0.00000 -0.00105 -0.00110 1.89785 D1 -1.17584 0.00020 0.00000 -0.00995 -0.00972 -1.18557 D2 -2.96314 0.00005 0.00000 -0.01385 -0.01402 -2.97716 D3 0.60629 -0.00009 0.00000 0.02531 0.02502 0.63131 D4 1.71281 0.00015 0.00000 -0.01905 -0.01879 1.69402 D5 -0.07448 0.00000 0.00000 -0.02296 -0.02309 -0.09757 D6 -2.78824 -0.00014 0.00000 0.01621 0.01595 -2.77229 D7 -0.01868 0.00002 0.00000 0.00488 0.00487 -0.01380 D8 2.87976 -0.00007 0.00000 0.00338 0.00337 2.88313 D9 -2.90822 0.00008 0.00000 0.01354 0.01349 -2.89472 D10 -0.00978 -0.00001 0.00000 0.01204 0.01199 0.00221 D11 -1.15817 -0.00013 0.00000 -0.05539 -0.05562 -1.21379 D12 1.08975 -0.00014 0.00000 -0.04912 -0.04940 1.04035 D13 3.02889 -0.00015 0.00000 -0.05027 -0.05032 2.97857 D14 0.94823 -0.00006 0.00000 -0.04795 -0.04804 0.90019 D15 -3.08703 -0.00007 0.00000 -0.04168 -0.04182 -3.12886 D16 -1.14790 -0.00008 0.00000 -0.04282 -0.04273 -1.19063 D17 3.01153 -0.00018 0.00000 -0.04652 -0.04651 2.96501 D18 -1.02374 -0.00019 0.00000 -0.04025 -0.04029 -1.06403 D19 0.91539 -0.00020 0.00000 -0.04140 -0.04120 0.87419 D20 -0.50507 -0.00006 0.00000 -0.09188 -0.09175 -0.59683 D21 -2.70120 -0.00012 0.00000 -0.10000 -0.09964 -2.80084 D22 1.59260 -0.00006 0.00000 -0.09801 -0.09793 1.49468 D23 1.22979 -0.00007 0.00000 -0.05711 -0.05745 1.17234 D24 -0.96633 -0.00013 0.00000 -0.06523 -0.06534 -1.03167 D25 -2.95572 -0.00008 0.00000 -0.06323 -0.06362 -3.01934 D26 3.04998 -0.00021 0.00000 -0.05559 -0.05577 2.99421 D27 0.85385 -0.00027 0.00000 -0.06371 -0.06365 0.79020 D28 -1.13553 -0.00022 0.00000 -0.06172 -0.06194 -1.19747 D29 1.18855 -0.00022 0.00000 -0.01365 -0.01384 1.17471 D30 -1.70828 -0.00013 0.00000 -0.01225 -0.01243 -1.72071 D31 2.98635 -0.00003 0.00000 -0.02366 -0.02386 2.96249 D32 0.08952 0.00007 0.00000 -0.02226 -0.02245 0.06707 D33 -0.63393 0.00004 0.00000 0.02461 0.02498 -0.60894 D34 2.75243 0.00013 0.00000 0.02601 0.02638 2.77882 D35 -0.93929 -0.00019 0.00000 -0.04864 -0.04806 -0.98735 D36 1.30244 -0.00024 0.00000 -0.04955 -0.04946 1.25298 D37 -2.89744 -0.00017 0.00000 -0.03347 -0.03368 -2.93113 D38 -3.05009 -0.00019 0.00000 -0.05314 -0.05270 -3.10279 D39 -0.80836 -0.00025 0.00000 -0.05406 -0.05409 -0.86246 D40 1.27494 -0.00018 0.00000 -0.03798 -0.03832 1.23662 D41 1.15956 0.00003 0.00000 -0.03633 -0.03604 1.12352 D42 -2.88190 -0.00002 0.00000 -0.03725 -0.03744 -2.91933 D43 -0.79859 0.00005 0.00000 -0.02116 -0.02166 -0.82025 D44 2.86625 -0.00002 0.00000 -0.08274 -0.08316 2.78309 D45 -1.41680 -0.00016 0.00000 -0.09600 -0.09611 -1.51291 D46 0.66901 -0.00010 0.00000 -0.09251 -0.09270 0.57630 D47 1.08545 0.00000 0.00000 -0.05225 -0.05205 1.03340 D48 3.08559 -0.00014 0.00000 -0.06550 -0.06500 3.02059 D49 -1.11179 -0.00008 0.00000 -0.06201 -0.06159 -1.17338 D50 -0.73969 0.00008 0.00000 -0.03169 -0.03200 -0.77169 D51 1.26045 -0.00007 0.00000 -0.04495 -0.04495 1.21550 D52 -2.93693 0.00000 0.00000 -0.04146 -0.04154 -2.97847 D53 -0.08375 0.00015 0.00000 0.05339 0.05330 -0.03045 D54 -1.89526 -0.00013 0.00000 0.06479 0.06485 -1.83041 D55 1.80823 -0.00034 0.00000 0.00495 0.00494 1.81317 D56 1.73875 0.00032 0.00000 0.07839 0.07816 1.81691 D57 -0.07276 0.00004 0.00000 0.08979 0.08971 0.01694 D58 -2.65245 -0.00017 0.00000 0.02995 0.02980 -2.62265 D59 -1.91179 0.00052 0.00000 0.05036 0.05023 -1.86155 D60 2.55988 0.00024 0.00000 0.06176 0.06178 2.62167 D61 -0.01981 0.00003 0.00000 0.00192 0.00188 -0.01793 D62 -1.82380 -0.00002 0.00000 -0.02563 -0.02514 -1.84894 D63 1.30168 -0.00023 0.00000 -0.03572 -0.03529 1.26639 D64 2.76734 0.00013 0.00000 -0.02292 -0.02290 2.74444 D65 -0.39037 -0.00008 0.00000 -0.03301 -0.03305 -0.42341 D66 0.09240 -0.00001 0.00000 0.00176 0.00169 0.09409 D67 -3.06531 -0.00022 0.00000 -0.00833 -0.00846 -3.07376 D68 1.91005 -0.00003 0.00000 -0.04283 -0.04328 1.86678 D69 -1.21586 0.00007 0.00000 -0.03185 -0.03214 -1.24801 D70 -0.05953 -0.00004 0.00000 -0.00453 -0.00437 -0.06391 D71 3.09773 0.00006 0.00000 0.00645 0.00676 3.10450 D72 -2.68916 -0.00014 0.00000 -0.05335 -0.05381 -2.74297 D73 0.46811 -0.00004 0.00000 -0.04237 -0.04267 0.42544 D74 -0.10894 0.00015 0.00000 0.12039 0.12031 0.01137 D75 2.07951 0.00012 0.00000 0.12560 0.12537 2.20488 D76 -2.18164 0.00014 0.00000 0.13179 0.13188 -2.04976 D77 -2.30186 0.00025 0.00000 0.12103 0.12115 -2.18071 D78 -0.11341 0.00021 0.00000 0.12624 0.12621 0.01280 D79 1.90862 0.00024 0.00000 0.13243 0.13272 2.04134 D80 1.94635 0.00020 0.00000 0.12613 0.12594 2.07230 D81 -2.14838 0.00016 0.00000 0.13134 0.13101 -2.01738 D82 -0.12635 0.00019 0.00000 0.13753 0.13752 0.01117 D83 0.11876 0.00002 0.00000 0.00565 0.00544 0.12420 D84 -3.03687 -0.00007 0.00000 -0.00411 -0.00442 -3.04128 D85 -0.13078 0.00000 0.00000 -0.00470 -0.00450 -0.13528 D86 3.02515 0.00019 0.00000 0.00436 0.00467 3.02982 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.225148 0.001800 NO RMS Displacement 0.051336 0.001200 NO Predicted change in Energy=-3.944283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602607 -1.184426 0.654199 2 6 0 0.758994 -1.427062 0.817184 3 6 0 -0.061943 1.117595 0.238424 4 6 0 -1.021885 0.119537 0.348899 5 1 0 -1.291829 -2.015075 0.519729 6 1 0 -2.032171 0.288046 -0.017209 7 6 0 1.286527 -1.067830 -1.357874 8 1 0 0.780945 -1.971521 -1.665377 9 6 0 0.908058 0.239642 -1.671573 10 1 0 0.047978 0.535224 -2.253982 11 1 0 -0.335908 2.092403 -0.158090 12 1 0 1.119031 -2.449688 0.900888 13 6 0 1.158337 1.086564 1.132680 14 1 0 1.964423 1.687693 0.702694 15 1 0 0.875595 1.601173 2.060520 16 6 0 1.623697 -0.361753 1.471950 17 1 0 2.679112 -0.517522 1.231664 18 1 0 1.546486 -0.523984 2.555018 19 6 0 2.139001 1.058440 -1.713077 20 6 0 2.762515 -1.076177 -1.226404 21 8 0 3.216177 0.242384 -1.341099 22 8 0 3.519622 -1.986526 -1.028300 23 8 0 2.295089 2.224157 -1.975579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392622 0.000000 3 C 2.400935 2.735723 0.000000 4 C 1.403325 2.404743 1.389177 0.000000 5 H 1.087698 2.154093 3.377184 2.158384 0.000000 6 H 2.159308 3.380593 2.152974 1.087707 2.478058 7 C 2.762401 2.266763 3.023677 3.106715 3.327249 8 H 2.813213 2.541658 3.725259 3.417606 3.012138 9 C 3.117578 2.999006 2.315123 2.796679 3.837324 10 H 3.440636 3.713243 2.561899 2.844713 3.999073 11 H 3.386525 3.812690 1.087443 2.149373 4.271370 12 H 2.150763 1.087381 3.815635 3.389562 2.479197 13 C 2.913292 2.564630 1.513189 2.510542 3.999899 14 H 3.852410 3.341835 2.155624 3.391506 4.934282 15 H 3.452881 3.275620 2.105436 2.953865 4.488765 16 C 2.510366 1.520300 2.559578 2.914101 3.484321 17 H 3.398221 2.164695 3.342681 3.857783 4.303241 18 H 2.944129 2.110866 3.263193 3.446390 3.797602 19 C 4.260382 3.805832 2.942110 3.889021 5.118839 20 C 3.856479 2.883309 3.864702 4.270011 4.513116 21 O 4.538735 3.671919 3.742588 4.564248 5.374098 22 O 4.524040 3.367473 4.905891 5.192058 5.054431 23 O 5.189490 4.846701 3.417877 4.564530 6.087990 6 7 8 9 10 6 H 0.000000 7 C 3.827471 0.000000 8 H 3.966828 1.080198 0.000000 9 C 3.374049 1.396829 2.214823 0.000000 10 H 3.064518 2.215129 2.677213 1.079956 0.000000 11 H 2.480496 3.749513 4.476020 2.696443 2.639117 12 H 4.274127 2.653223 2.632235 3.727542 4.473261 13 C 3.484138 3.295559 4.162143 2.940026 3.606432 14 H 4.295350 3.506907 4.516440 2.974879 3.707139 15 H 3.807409 4.356359 5.162888 3.972826 4.520634 16 C 4.000650 2.936007 3.625521 3.279567 4.143674 17 H 4.940122 2.991294 3.756327 3.484066 4.492312 18 H 4.481353 3.959049 4.526935 4.342210 5.147225 19 C 4.568167 2.318169 3.320731 1.478977 2.222321 20 C 5.129549 1.481856 2.218323 2.317018 3.319826 21 O 5.412941 2.332487 3.307097 2.331660 3.310075 22 O 6.084273 2.437075 2.811839 3.491403 4.462491 23 O 5.129221 3.497990 4.471306 2.440199 2.824802 11 12 13 14 15 11 H 0.000000 12 H 4.885579 0.000000 13 C 2.215980 3.544059 0.000000 14 H 2.489229 4.227516 1.093626 0.000000 15 H 2.575127 4.220603 1.098023 1.742620 0.000000 16 C 3.538357 2.222672 1.558618 2.215419 2.181548 17 H 4.222969 2.505300 2.212611 2.377723 2.903196 18 H 4.213056 2.574335 2.183477 2.915012 2.282743 19 C 3.100361 4.492228 3.010120 2.502476 4.016316 20 C 4.558665 3.018765 3.579961 3.463720 4.640318 21 O 4.176050 4.083110 3.326700 2.798732 4.346913 22 O 5.679792 3.114342 4.437272 4.349123 5.422479 23 O 3.200432 5.612665 3.499656 2.751414 4.323560 16 17 18 19 20 16 C 0.000000 17 H 1.093573 0.000000 18 H 1.097868 1.741881 0.000000 19 C 3.525179 3.383323 4.590400 0.000000 20 C 3.014702 2.522132 4.010336 2.276447 0.000000 21 O 3.288499 2.735874 4.307542 1.401650 1.399132 22 O 3.533507 2.823450 4.344245 3.412748 1.200496 23 O 4.361555 4.236825 5.351541 1.205059 3.416425 21 22 23 21 O 0.000000 22 O 2.271115 0.000000 23 O 2.275608 4.486276 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.310932 -0.767668 -0.671393 2 6 0 -1.355201 -1.381884 0.134033 3 6 0 -1.458322 1.351122 0.069061 4 6 0 -2.357346 0.634343 -0.710551 5 1 0 -2.834417 -1.343386 -1.431392 6 1 0 -2.917635 1.132360 -1.498690 7 6 0 0.415760 -0.708019 -1.110080 8 1 0 0.137237 -1.362286 -1.923215 9 6 0 0.406911 0.688614 -1.131682 10 1 0 0.106641 1.314514 -1.958962 11 1 0 -1.359141 2.425535 -0.066331 12 1 0 -1.199098 -2.455693 0.063574 13 6 0 -1.044684 0.814079 1.421921 14 1 0 -0.101592 1.265899 1.742004 15 1 0 -1.795597 1.170391 2.139434 16 6 0 -0.993501 -0.743093 1.465359 17 1 0 -0.026397 -1.109321 1.821011 18 1 0 -1.727882 -1.110696 2.193966 19 6 0 1.464035 1.151894 -0.206893 20 6 0 1.498469 -1.124213 -0.187898 21 8 0 2.024954 0.025592 0.410711 22 8 0 1.906164 -2.219264 0.087488 23 8 0 1.834725 2.266375 0.062718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1953547 0.8615235 0.6629461 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.7322380381 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= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 -0.014929 -0.003160 0.013725 Ang= -2.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679210106 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236772 -0.001016069 -0.000522878 2 6 0.000605624 0.002368038 0.001744618 3 6 0.000924518 0.000739222 -0.000590187 4 6 -0.000293284 0.000021175 0.000298554 5 1 -0.000097953 -0.000040283 0.000130313 6 1 0.000039974 0.000002033 -0.000021469 7 6 0.001569665 -0.000182765 -0.000044085 8 1 -0.000004756 -0.000029684 -0.000060865 9 6 0.000036293 0.000551209 -0.000063816 10 1 0.000192596 0.000362965 -0.000067694 11 1 -0.000488668 -0.000106833 0.000036374 12 1 -0.000150722 -0.000072025 -0.000167797 13 6 -0.000170296 -0.000023121 0.000748484 14 1 0.000225701 -0.000506960 0.000346928 15 1 0.000091245 -0.000016056 0.000183645 16 6 -0.000964135 -0.001649231 -0.000965949 17 1 -0.000107788 0.000410084 -0.000179565 18 1 -0.000312099 0.000146922 -0.000119325 19 6 -0.000188679 0.003836165 -0.000762894 20 6 -0.001742769 0.001330824 -0.000108312 21 8 -0.000596286 0.000317022 -0.000951327 22 8 0.001662468 -0.001828259 0.000341673 23 8 -0.000467422 -0.004614373 0.000795576 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614373 RMS 0.001017951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004696762 RMS 0.000520058 Search for a saddle point. Step number 40 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 18 24 25 27 28 29 31 32 34 36 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05958 0.00140 0.00263 0.00312 0.01029 Eigenvalues --- 0.01119 0.01265 0.01450 0.01842 0.02294 Eigenvalues --- 0.02364 0.02621 0.02989 0.03165 0.03323 Eigenvalues --- 0.03488 0.03755 0.03810 0.04002 0.04062 Eigenvalues --- 0.04105 0.04357 0.04587 0.04833 0.05974 Eigenvalues --- 0.06092 0.06386 0.06712 0.07721 0.08230 Eigenvalues --- 0.09055 0.09838 0.10388 0.10685 0.11004 Eigenvalues --- 0.12550 0.13928 0.17429 0.18310 0.19139 Eigenvalues --- 0.20615 0.21763 0.23071 0.24672 0.25152 Eigenvalues --- 0.27211 0.31444 0.33220 0.38451 0.38939 Eigenvalues --- 0.39077 0.39092 0.39128 0.39238 0.39337 Eigenvalues --- 0.39469 0.39622 0.39831 0.41035 0.45264 Eigenvalues --- 0.62992 0.65243 0.69202 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59936 0.56873 0.16718 0.14940 0.13115 D72 D33 D20 D6 D3 1 -0.12363 0.12018 0.11736 -0.11470 -0.11096 RFO step: Lambda0=2.431732240D-06 Lambda=-2.39355498D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02088958 RMS(Int)= 0.00016574 Iteration 2 RMS(Cart)= 0.00020501 RMS(Int)= 0.00005192 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63167 -0.00031 0.00000 -0.00131 -0.00131 2.63036 R2 2.65190 0.00014 0.00000 0.00092 0.00090 2.65280 R3 2.05545 0.00008 0.00000 -0.00004 -0.00004 2.05541 R4 4.28356 0.00061 0.00000 0.01929 0.01930 4.30286 R5 2.05485 0.00001 0.00000 0.00027 0.00027 2.05512 R6 2.87295 -0.00193 0.00000 -0.01435 -0.01433 2.85862 R7 2.62516 0.00035 0.00000 0.00448 0.00446 2.62962 R8 4.37495 0.00038 0.00000 -0.02426 -0.02428 4.35067 R9 2.05497 0.00001 0.00000 0.00002 0.00002 2.05498 R10 2.85951 0.00040 0.00000 0.00183 0.00185 2.86136 R11 2.05547 -0.00003 0.00000 0.00002 0.00002 2.05549 R12 2.04128 0.00004 0.00000 0.00018 0.00018 2.04146 R13 2.63962 0.00081 0.00000 0.00276 0.00273 2.64236 R14 2.80030 -0.00034 0.00000 -0.00340 -0.00341 2.79689 R15 2.04082 -0.00002 0.00000 0.00015 0.00015 2.04097 R16 2.79486 -0.00111 0.00000 -0.00270 -0.00269 2.79217 R17 2.06665 -0.00025 0.00000 -0.00012 -0.00012 2.06653 R18 2.07496 0.00012 0.00000 0.00003 0.00003 2.07500 R19 2.94536 -0.00042 0.00000 -0.00022 -0.00018 2.94519 R20 2.06655 -0.00012 0.00000 -0.00012 -0.00012 2.06643 R21 2.07467 -0.00012 0.00000 -0.00005 -0.00005 2.07462 R22 2.64873 -0.00058 0.00000 -0.00192 -0.00190 2.64683 R23 2.27723 -0.00470 0.00000 -0.00635 -0.00635 2.27088 R24 2.64398 -0.00001 0.00000 0.00007 0.00007 2.64404 R25 2.26861 0.00249 0.00000 0.00379 0.00379 2.27240 A1 2.07085 -0.00022 0.00000 -0.00299 -0.00300 2.06785 A2 2.09549 0.00017 0.00000 0.00277 0.00276 2.09826 A3 2.08678 0.00010 0.00000 0.00195 0.00193 2.08871 A4 1.65854 -0.00014 0.00000 0.00148 0.00150 1.66004 A5 2.09046 -0.00025 0.00000 -0.00417 -0.00421 2.08625 A6 2.07650 0.00020 0.00000 0.00623 0.00624 2.08274 A7 1.71717 -0.00023 0.00000 -0.00307 -0.00299 1.71417 A8 1.74147 0.00046 0.00000 -0.00698 -0.00708 1.73439 A9 2.02363 0.00001 0.00000 0.00173 0.00172 2.02536 A10 1.65357 -0.00026 0.00000 -0.00328 -0.00330 1.65027 A11 2.09318 -0.00013 0.00000 -0.00410 -0.00413 2.08905 A12 2.08923 -0.00041 0.00000 -0.00560 -0.00559 2.08365 A13 1.71599 -0.00008 0.00000 0.00028 0.00030 1.71629 A14 1.71318 0.00053 0.00000 0.01421 0.01414 1.72732 A15 2.02310 0.00046 0.00000 0.00506 0.00501 2.02811 A16 2.06966 0.00002 0.00000 0.00012 0.00009 2.06975 A17 2.08827 0.00003 0.00000 0.00055 0.00053 2.08880 A18 2.09874 -0.00005 0.00000 -0.00204 -0.00203 2.09671 A19 1.60245 -0.00018 0.00000 -0.00954 -0.00949 1.59296 A20 1.87630 -0.00021 0.00000 -0.00484 -0.00508 1.87123 A21 1.71710 0.00056 0.00000 0.02002 0.02013 1.73723 A22 2.20475 0.00010 0.00000 -0.00212 -0.00212 2.20262 A23 2.07915 -0.00017 0.00000 0.00023 0.00026 2.07940 A24 1.87033 0.00001 0.00000 0.00042 0.00040 1.87073 A25 1.85793 -0.00012 0.00000 0.00434 0.00412 1.86205 A26 1.57824 -0.00011 0.00000 0.00551 0.00557 1.58381 A27 1.73343 0.00044 0.00000 -0.00073 -0.00062 1.73281 A28 2.20568 0.00039 0.00000 0.00251 0.00251 2.20820 A29 1.87444 -0.00013 0.00000 0.00011 0.00009 1.87453 A30 2.08999 -0.00035 0.00000 -0.00780 -0.00782 2.08217 A31 1.92919 0.00048 0.00000 0.00467 0.00468 1.93387 A32 1.85679 0.00022 0.00000 0.00175 0.00176 1.85855 A33 1.96977 -0.00035 0.00000 -0.00052 -0.00055 1.96922 A34 1.83840 -0.00003 0.00000 0.00150 0.00149 1.83989 A35 1.95658 -0.00033 0.00000 -0.00747 -0.00748 1.94910 A36 1.90546 0.00006 0.00000 0.00065 0.00068 1.90613 A37 1.96879 0.00062 0.00000 0.00084 0.00081 1.96960 A38 1.93316 0.00009 0.00000 0.00241 0.00243 1.93558 A39 1.85598 -0.00030 0.00000 0.00152 0.00153 1.85750 A40 1.95270 -0.00050 0.00000 -0.00399 -0.00401 1.94869 A41 1.90822 -0.00019 0.00000 -0.00305 -0.00302 1.90520 A42 1.83754 0.00026 0.00000 0.00256 0.00254 1.84008 A43 1.88583 0.00020 0.00000 -0.00070 -0.00073 1.88510 A44 2.27768 0.00003 0.00000 0.00106 0.00106 2.27874 A45 2.11937 -0.00023 0.00000 -0.00020 -0.00020 2.11917 A46 1.88639 -0.00037 0.00000 -0.00044 -0.00050 1.88589 A47 2.27454 0.00031 0.00000 0.00088 0.00091 2.27545 A48 2.12196 0.00007 0.00000 -0.00034 -0.00032 2.12164 A49 1.89785 0.00034 0.00000 0.00226 0.00225 1.90010 D1 -1.18557 -0.00045 0.00000 0.00052 0.00065 -1.18492 D2 -2.97716 -0.00004 0.00000 0.00414 0.00416 -2.97299 D3 0.63131 0.00005 0.00000 -0.00531 -0.00529 0.62602 D4 1.69402 -0.00025 0.00000 0.00817 0.00825 1.70227 D5 -0.09757 0.00016 0.00000 0.01179 0.01177 -0.08580 D6 -2.77229 0.00025 0.00000 0.00234 0.00232 -2.76997 D7 -0.01380 0.00018 0.00000 0.01006 0.01006 -0.00374 D8 2.88313 0.00017 0.00000 0.00356 0.00350 2.88663 D9 -2.89472 -0.00003 0.00000 0.00232 0.00236 -2.89236 D10 0.00221 -0.00004 0.00000 -0.00419 -0.00420 -0.00199 D11 -1.21379 0.00026 0.00000 -0.01863 -0.01865 -1.23244 D12 1.04035 0.00023 0.00000 -0.02651 -0.02643 1.01392 D13 2.97857 0.00039 0.00000 -0.01950 -0.01949 2.95908 D14 0.90019 -0.00008 0.00000 -0.02318 -0.02322 0.87697 D15 -3.12886 -0.00011 0.00000 -0.03106 -0.03100 3.12333 D16 -1.19063 0.00006 0.00000 -0.02405 -0.02405 -1.21469 D17 2.96501 -0.00001 0.00000 -0.02403 -0.02404 2.94097 D18 -1.06403 -0.00004 0.00000 -0.03191 -0.03182 -1.09585 D19 0.87419 0.00013 0.00000 -0.02490 -0.02488 0.84931 D20 -0.59683 -0.00014 0.00000 0.00377 0.00376 -0.59306 D21 -2.80084 -0.00002 0.00000 0.00651 0.00654 -2.79430 D22 1.49468 -0.00022 0.00000 0.00150 0.00152 1.49619 D23 1.17234 0.00002 0.00000 0.00312 0.00304 1.17539 D24 -1.03167 0.00014 0.00000 0.00586 0.00582 -1.02585 D25 -3.01934 -0.00005 0.00000 0.00085 0.00080 -3.01854 D26 2.99421 0.00001 0.00000 -0.00371 -0.00375 2.99046 D27 0.79020 0.00013 0.00000 -0.00097 -0.00097 0.78922 D28 -1.19747 -0.00006 0.00000 -0.00598 -0.00600 -1.20347 D29 1.17471 0.00027 0.00000 0.00462 0.00450 1.17921 D30 -1.72071 0.00028 0.00000 0.01079 0.01072 -1.70999 D31 2.96249 -0.00001 0.00000 0.00208 0.00200 2.96449 D32 0.06707 -0.00001 0.00000 0.00825 0.00822 0.07529 D33 -0.60894 -0.00011 0.00000 -0.00887 -0.00888 -0.61783 D34 2.77882 -0.00010 0.00000 -0.00270 -0.00266 2.77616 D35 -0.98735 -0.00025 0.00000 -0.03032 -0.03038 -1.01773 D36 1.25298 0.00009 0.00000 -0.02448 -0.02449 1.22849 D37 -2.93113 -0.00024 0.00000 -0.03143 -0.03144 -2.96256 D38 -3.10279 -0.00005 0.00000 -0.02543 -0.02547 -3.12826 D39 -0.86246 0.00030 0.00000 -0.01959 -0.01958 -0.88204 D40 1.23662 -0.00004 0.00000 -0.02654 -0.02653 1.21009 D41 1.12352 -0.00063 0.00000 -0.03418 -0.03425 1.08927 D42 -2.91933 -0.00028 0.00000 -0.02834 -0.02836 -2.94769 D43 -0.82025 -0.00062 0.00000 -0.03529 -0.03531 -0.85556 D44 2.78309 -0.00017 0.00000 0.00165 0.00161 2.78470 D45 -1.51291 0.00014 0.00000 0.00664 0.00661 -1.50630 D46 0.57630 0.00016 0.00000 0.00828 0.00827 0.58457 D47 1.03340 -0.00009 0.00000 -0.00170 -0.00161 1.03179 D48 3.02059 0.00022 0.00000 0.00329 0.00339 3.02398 D49 -1.17338 0.00024 0.00000 0.00493 0.00505 -1.16833 D50 -0.77169 -0.00040 0.00000 -0.01093 -0.01097 -0.78266 D51 1.21550 -0.00008 0.00000 -0.00594 -0.00597 1.20953 D52 -2.97847 -0.00006 0.00000 -0.00430 -0.00431 -2.98278 D53 -0.03045 0.00021 0.00000 0.03305 0.03304 0.00259 D54 -1.83041 0.00027 0.00000 0.02096 0.02097 -1.80944 D55 1.81317 0.00060 0.00000 0.03405 0.03406 1.84723 D56 1.81691 -0.00016 0.00000 0.01489 0.01485 1.83176 D57 0.01694 -0.00010 0.00000 0.00280 0.00278 0.01973 D58 -2.62265 0.00023 0.00000 0.01589 0.01587 -2.60678 D59 -1.86155 -0.00034 0.00000 0.01234 0.01231 -1.84924 D60 2.62167 -0.00027 0.00000 0.00024 0.00025 2.62192 D61 -0.01793 0.00006 0.00000 0.01334 0.01334 -0.00459 D62 -1.84894 -0.00022 0.00000 -0.01952 -0.01939 -1.86833 D63 1.26639 0.00007 0.00000 -0.01506 -0.01494 1.25145 D64 2.74444 -0.00030 0.00000 -0.02005 -0.02006 2.72438 D65 -0.42341 0.00000 0.00000 -0.01559 -0.01561 -0.43902 D66 0.09409 -0.00023 0.00000 -0.01686 -0.01687 0.07723 D67 -3.07376 0.00006 0.00000 -0.01239 -0.01242 -3.08618 D68 1.86678 0.00011 0.00000 -0.00111 -0.00128 1.86550 D69 -1.24801 -0.00015 0.00000 -0.00809 -0.00822 -1.25623 D70 -0.06391 0.00010 0.00000 -0.00558 -0.00554 -0.06945 D71 3.10450 -0.00016 0.00000 -0.01255 -0.01248 3.09201 D72 -2.74297 0.00015 0.00000 0.00317 0.00313 -2.73984 D73 0.42544 -0.00010 0.00000 -0.00381 -0.00382 0.42162 D74 0.01137 -0.00016 0.00000 -0.00744 -0.00744 0.00393 D75 2.20488 0.00005 0.00000 -0.00674 -0.00676 2.19812 D76 -2.04976 -0.00004 0.00000 -0.00784 -0.00785 -2.05760 D77 -2.18071 -0.00026 0.00000 -0.00729 -0.00727 -2.18799 D78 0.01280 -0.00005 0.00000 -0.00658 -0.00659 0.00620 D79 2.04134 -0.00014 0.00000 -0.00768 -0.00768 2.03366 D80 2.07230 -0.00006 0.00000 -0.00514 -0.00513 2.06717 D81 -2.01738 0.00015 0.00000 -0.00444 -0.00445 -2.02183 D82 0.01117 0.00006 0.00000 -0.00554 -0.00554 0.00563 D83 0.12420 -0.00020 0.00000 -0.00501 -0.00506 0.11914 D84 -3.04128 0.00003 0.00000 0.00123 0.00114 -3.04014 D85 -0.13528 0.00028 0.00000 0.01321 0.01327 -0.12201 D86 3.02982 0.00001 0.00000 0.00920 0.00927 3.03909 Item Value Threshold Converged? Maximum Force 0.004697 0.000450 NO RMS Force 0.000520 0.000300 NO Maximum Displacement 0.093428 0.001800 NO RMS Displacement 0.020884 0.001200 NO Predicted change in Energy=-1.212028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612541 -1.178893 0.652241 2 6 0 0.745217 -1.430089 0.827908 3 6 0 -0.044149 1.118771 0.234925 4 6 0 -1.016941 0.129916 0.345431 5 1 0 -1.308748 -2.003429 0.516308 6 1 0 -2.022796 0.309337 -0.027657 7 6 0 1.302095 -1.067604 -1.349959 8 1 0 0.808694 -1.979626 -1.652953 9 6 0 0.901006 0.233462 -1.668591 10 1 0 0.033659 0.515124 -2.247257 11 1 0 -0.311474 2.095509 -0.161396 12 1 0 1.094362 -2.456867 0.908751 13 6 0 1.167031 1.074181 1.142535 14 1 0 1.988360 1.662008 0.723300 15 1 0 0.881604 1.590422 2.068667 16 6 0 1.614572 -0.379446 1.482646 17 1 0 2.669460 -0.542766 1.245369 18 1 0 1.530856 -0.538123 2.565730 19 6 0 2.119221 1.066582 -1.739458 20 6 0 2.776929 -1.052727 -1.226717 21 8 0 3.210953 0.269364 -1.372897 22 8 0 3.550115 -1.949419 -1.016626 23 8 0 2.257757 2.225610 -2.025019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391929 0.000000 3 C 2.403432 2.733390 0.000000 4 C 1.403800 2.402416 1.391535 0.000000 5 H 1.087677 2.155130 3.380314 2.159979 0.000000 6 H 2.160072 3.379274 2.153874 1.087718 2.480857 7 C 2.772548 2.276975 3.017362 3.112287 3.342937 8 H 2.824005 2.541789 3.727129 3.431712 3.031472 9 C 3.109957 3.004027 2.302273 2.783078 3.828900 10 H 3.419702 3.707669 2.555713 2.823858 3.972714 11 H 3.387382 3.811189 1.087451 2.148980 4.272602 12 H 2.147681 1.087525 3.812538 3.386204 2.476804 13 C 2.912663 2.558962 1.514167 2.509332 3.999166 14 H 3.852331 3.334279 2.159794 3.394396 4.934490 15 H 3.450773 3.268267 2.107625 2.950779 4.485892 16 C 2.507731 1.512716 2.559847 2.911626 3.480938 17 H 3.395289 2.159705 3.338470 3.853822 4.300140 18 H 2.943837 2.105435 3.264750 3.444891 3.796130 19 C 4.269064 3.835704 2.929349 3.880672 5.124883 20 C 3.877487 2.914059 3.848413 4.273610 4.542546 21 O 4.562646 3.716387 3.728576 4.565872 5.400220 22 O 4.550443 3.396979 4.888652 5.199696 5.095229 23 O 5.195861 4.877613 3.410456 4.553528 6.087945 6 7 8 9 10 6 H 0.000000 7 C 3.833974 0.000000 8 H 3.987264 1.080293 0.000000 9 C 3.353660 1.398275 2.215068 0.000000 10 H 3.032817 2.217905 2.679115 1.080036 0.000000 11 H 2.477281 3.744539 4.481768 2.684951 2.639611 12 H 4.271466 2.659883 2.621391 3.730677 4.462982 13 C 3.482719 3.289075 4.155586 2.946185 3.617701 14 H 4.299189 3.495733 4.505517 2.990689 3.736362 15 H 3.804115 4.350738 5.157617 3.976029 4.527965 16 C 3.998234 2.931698 3.611370 3.288635 4.148700 17 H 4.935984 2.980079 3.731928 3.495872 4.501668 18 H 4.480211 3.957943 4.516274 4.349888 5.149347 19 C 4.545326 2.318223 3.317281 1.477552 2.216198 20 C 5.131308 1.480049 2.216928 2.317028 3.320420 21 O 5.404017 2.330611 3.302610 2.329073 3.304557 22 O 6.094045 2.437684 2.814465 3.493967 4.466978 23 O 5.097518 3.494890 4.463432 2.436487 2.814563 11 12 13 14 15 11 H 0.000000 12 H 4.883208 0.000000 13 C 2.220208 3.539526 0.000000 14 H 2.501968 4.218858 1.093563 0.000000 15 H 2.579095 4.215592 1.098040 1.743573 0.000000 16 C 3.540893 2.217127 1.558525 2.209945 2.181981 17 H 4.222020 2.501605 2.209612 2.365900 2.902540 18 H 4.215141 2.572487 2.181142 2.905932 2.280198 19 C 3.075264 4.525267 3.035227 2.537091 4.038306 20 C 4.537017 3.059880 3.567753 3.434267 4.630123 21 O 4.148497 4.137416 3.339573 2.797897 4.360667 22 O 5.657273 3.161535 4.413981 4.302189 5.400968 23 O 3.176627 5.646777 3.542438 2.818417 4.365263 16 17 18 19 20 16 C 0.000000 17 H 1.093510 0.000000 18 H 1.097843 1.743501 0.000000 19 C 3.567579 3.435397 4.632051 0.000000 20 C 3.024075 2.526424 4.024943 2.277488 0.000000 21 O 3.335193 2.794295 4.357470 1.400644 1.399167 22 O 3.529519 2.805504 4.347694 3.415583 1.202503 23 O 4.416301 4.304514 5.407549 1.201700 3.413842 21 22 23 21 O 0.000000 22 O 2.272654 0.000000 23 O 2.271727 4.485300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.330008 -0.704823 -0.705117 2 6 0 -1.401745 -1.367010 0.093195 3 6 0 -1.420111 1.366285 0.106724 4 6 0 -2.337277 0.698946 -0.699400 5 1 0 -2.863977 -1.242896 -1.485114 6 1 0 -2.875268 1.237919 -1.476063 7 6 0 0.412945 -0.699180 -1.109102 8 1 0 0.132678 -1.339241 -1.933000 9 6 0 0.414871 0.699087 -1.113175 10 1 0 0.121413 1.339850 -1.931578 11 1 0 -1.295106 2.441646 0.004156 12 1 0 -1.272269 -2.441475 -0.013913 13 6 0 -1.040312 0.773930 1.447459 14 1 0 -0.086705 1.180532 1.795580 15 1 0 -1.789220 1.128245 2.168078 16 6 0 -1.033091 -0.784559 1.439730 17 1 0 -0.077801 -1.185345 1.789808 18 1 0 -1.782799 -1.151892 2.152656 19 6 0 1.484954 1.142198 -0.195713 20 6 0 1.489113 -1.135282 -0.191376 21 8 0 2.038043 0.004698 0.405942 22 8 0 1.881370 -2.239051 0.080363 23 8 0 1.874715 2.246241 0.074949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1963947 0.8571103 0.6601961 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1512215665 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= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.009648 0.001689 0.007554 Ang= -1.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679298902 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119443 0.000678097 -0.000123452 2 6 -0.000248831 -0.001189751 -0.000424071 3 6 -0.000077208 -0.000433006 -0.000183057 4 6 0.000270119 -0.000044597 -0.000078831 5 1 0.000026224 0.000013076 0.000004491 6 1 -0.000026930 -0.000050315 0.000059010 7 6 -0.000449288 0.000086561 -0.000389763 8 1 0.000018922 -0.000017796 0.000116083 9 6 -0.000657616 -0.000009915 0.000340698 10 1 0.000016305 -0.000132259 -0.000070974 11 1 -0.000034945 0.000000362 0.000101527 12 1 0.000014070 -0.000009404 0.000034676 13 6 0.000061621 0.000084430 -0.000098338 14 1 -0.000005498 0.000027729 -0.000031941 15 1 -0.000000453 0.000001718 -0.000054947 16 6 0.000337491 0.000865487 0.000572295 17 1 -0.000026260 -0.000069465 -0.000004834 18 1 0.000055149 -0.000018705 0.000059114 19 6 0.000232785 -0.000616159 0.000119771 20 6 0.000425359 -0.000342714 0.000051949 21 8 0.000561928 -0.000189634 0.000285752 22 8 -0.000359056 0.000494338 -0.000102762 23 8 -0.000014445 0.000871922 -0.000182395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189751 RMS 0.000318756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904402 RMS 0.000146169 Search for a saddle point. Step number 41 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 14 18 24 25 27 28 29 31 32 34 36 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05870 0.00050 0.00155 0.00447 0.01022 Eigenvalues --- 0.01121 0.01293 0.01447 0.01852 0.02313 Eigenvalues --- 0.02379 0.02629 0.02994 0.03210 0.03338 Eigenvalues --- 0.03479 0.03755 0.03831 0.04017 0.04077 Eigenvalues --- 0.04113 0.04363 0.04600 0.04875 0.05962 Eigenvalues --- 0.06101 0.06406 0.06723 0.07726 0.08318 Eigenvalues --- 0.09114 0.09888 0.10403 0.10683 0.11066 Eigenvalues --- 0.12571 0.14005 0.17481 0.18363 0.19175 Eigenvalues --- 0.20623 0.21993 0.23095 0.24679 0.25233 Eigenvalues --- 0.27252 0.31468 0.33146 0.38452 0.38939 Eigenvalues --- 0.39078 0.39092 0.39128 0.39238 0.39338 Eigenvalues --- 0.39472 0.39624 0.39831 0.41037 0.45261 Eigenvalues --- 0.63006 0.65579 0.69204 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59570 0.57246 0.16260 0.14982 0.13176 D72 D33 D6 D3 D20 1 -0.12185 0.11818 -0.11715 -0.11401 0.11319 RFO step: Lambda0=3.525031656D-07 Lambda=-3.38121929D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01189686 RMS(Int)= 0.00006453 Iteration 2 RMS(Cart)= 0.00008602 RMS(Int)= 0.00002658 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63036 0.00010 0.00000 -0.00103 -0.00103 2.62934 R2 2.65280 -0.00029 0.00000 -0.00054 -0.00055 2.65225 R3 2.05541 -0.00003 0.00000 0.00010 0.00010 2.05552 R4 4.30286 -0.00001 0.00000 0.04558 0.04558 4.34844 R5 2.05512 0.00002 0.00000 -0.00021 -0.00021 2.05492 R6 2.85862 0.00090 0.00000 0.00787 0.00788 2.86650 R7 2.62962 -0.00024 0.00000 -0.00074 -0.00075 2.62887 R8 4.35067 -0.00021 0.00000 -0.04002 -0.04004 4.31063 R9 2.05498 -0.00003 0.00000 0.00000 0.00000 2.05498 R10 2.86136 0.00003 0.00000 0.00118 0.00119 2.86255 R11 2.05549 0.00000 0.00000 -0.00005 -0.00005 2.05544 R12 2.04146 -0.00002 0.00000 -0.00041 -0.00041 2.04105 R13 2.64236 -0.00017 0.00000 -0.00091 -0.00093 2.64142 R14 2.79689 0.00028 0.00000 -0.00054 -0.00054 2.79635 R15 2.04097 -0.00001 0.00000 0.00016 0.00016 2.04114 R16 2.79217 0.00051 0.00000 0.00619 0.00619 2.79835 R17 2.06653 0.00002 0.00000 0.00005 0.00005 2.06659 R18 2.07500 -0.00005 0.00000 -0.00032 -0.00032 2.07468 R19 2.94519 -0.00003 0.00000 -0.00071 -0.00068 2.94450 R20 2.06643 -0.00001 0.00000 -0.00017 -0.00017 2.06626 R21 2.07462 0.00006 0.00000 0.00035 0.00035 2.07497 R22 2.64683 0.00040 0.00000 -0.00193 -0.00193 2.64490 R23 2.27088 0.00088 0.00000 0.00227 0.00227 2.27315 R24 2.64404 0.00002 0.00000 0.00336 0.00336 2.64740 R25 2.27240 -0.00062 0.00000 -0.00169 -0.00169 2.27071 A1 2.06785 0.00012 0.00000 0.00419 0.00422 2.07207 A2 2.09826 -0.00007 0.00000 -0.00218 -0.00219 2.09606 A3 2.08871 -0.00005 0.00000 -0.00124 -0.00126 2.08745 A4 1.66004 -0.00010 0.00000 -0.00600 -0.00599 1.65405 A5 2.08625 0.00014 0.00000 0.00183 0.00181 2.08806 A6 2.08274 -0.00018 0.00000 0.00119 0.00109 2.08383 A7 1.71417 0.00007 0.00000 0.00648 0.00651 1.72068 A8 1.73439 0.00001 0.00000 -0.01334 -0.01337 1.72102 A9 2.02536 0.00005 0.00000 0.00270 0.00272 2.02808 A10 1.65027 -0.00004 0.00000 0.00283 0.00285 1.65313 A11 2.08905 -0.00001 0.00000 0.00042 0.00039 2.08944 A12 2.08365 0.00011 0.00000 -0.00291 -0.00297 2.08068 A13 1.71629 0.00003 0.00000 -0.00264 -0.00260 1.71369 A14 1.72732 0.00005 0.00000 0.01303 0.01299 1.74031 A15 2.02811 -0.00012 0.00000 -0.00313 -0.00313 2.02498 A16 2.06975 0.00006 0.00000 -0.00164 -0.00163 2.06812 A17 2.08880 -0.00010 0.00000 -0.00090 -0.00091 2.08789 A18 2.09671 0.00004 0.00000 0.00242 0.00241 2.09912 A19 1.59296 0.00002 0.00000 -0.00868 -0.00864 1.58433 A20 1.87123 -0.00001 0.00000 -0.00709 -0.00715 1.86407 A21 1.73723 -0.00008 0.00000 0.00185 0.00190 1.73913 A22 2.20262 0.00000 0.00000 0.00532 0.00528 2.20790 A23 2.07940 0.00001 0.00000 0.00124 0.00120 2.08060 A24 1.87073 0.00003 0.00000 0.00137 0.00134 1.87207 A25 1.86205 0.00008 0.00000 0.00805 0.00797 1.87003 A26 1.58381 0.00002 0.00000 0.00901 0.00906 1.59287 A27 1.73281 -0.00005 0.00000 -0.00616 -0.00613 1.72668 A28 2.20820 -0.00009 0.00000 -0.00495 -0.00500 2.20320 A29 1.87453 -0.00006 0.00000 -0.00203 -0.00203 1.87249 A30 2.08217 0.00012 0.00000 0.00081 0.00079 2.08296 A31 1.93387 -0.00004 0.00000 0.00061 0.00062 1.93449 A32 1.85855 -0.00005 0.00000 -0.00332 -0.00331 1.85524 A33 1.96922 0.00007 0.00000 0.00266 0.00263 1.97185 A34 1.83989 0.00001 0.00000 0.00083 0.00083 1.84072 A35 1.94910 0.00002 0.00000 -0.00038 -0.00039 1.94871 A36 1.90613 -0.00002 0.00000 -0.00071 -0.00069 1.90545 A37 1.96960 -0.00017 0.00000 -0.00199 -0.00201 1.96758 A38 1.93558 -0.00002 0.00000 -0.00380 -0.00379 1.93179 A39 1.85750 0.00010 0.00000 0.00309 0.00311 1.86061 A40 1.94869 0.00009 0.00000 0.00179 0.00178 1.95047 A41 1.90520 0.00006 0.00000 0.00209 0.00210 1.90730 A42 1.84008 -0.00005 0.00000 -0.00090 -0.00090 1.83918 A43 1.88510 0.00006 0.00000 0.00114 0.00112 1.88623 A44 2.27874 -0.00016 0.00000 -0.00335 -0.00334 2.27540 A45 2.11917 0.00010 0.00000 0.00216 0.00217 2.12134 A46 1.88589 0.00021 0.00000 0.00109 0.00109 1.88698 A47 2.27545 -0.00005 0.00000 0.00144 0.00144 2.27689 A48 2.12164 -0.00016 0.00000 -0.00255 -0.00255 2.11910 A49 1.90010 -0.00024 0.00000 -0.00145 -0.00146 1.89864 D1 -1.18492 0.00006 0.00000 0.01012 0.01013 -1.17479 D2 -2.97299 0.00000 0.00000 0.00574 0.00573 -2.96726 D3 0.62602 -0.00003 0.00000 -0.00882 -0.00884 0.61718 D4 1.70227 0.00005 0.00000 0.01333 0.01334 1.71561 D5 -0.08580 0.00000 0.00000 0.00895 0.00894 -0.07686 D6 -2.76997 -0.00003 0.00000 -0.00561 -0.00562 -2.77560 D7 -0.00374 -0.00003 0.00000 0.00345 0.00346 -0.00028 D8 2.88663 0.00001 0.00000 0.00324 0.00324 2.88988 D9 -2.89236 -0.00002 0.00000 0.00041 0.00041 -2.89195 D10 -0.00199 0.00002 0.00000 0.00019 0.00019 -0.00179 D11 -1.23244 -0.00015 0.00000 -0.01714 -0.01712 -1.24956 D12 1.01392 -0.00015 0.00000 -0.01694 -0.01685 0.99706 D13 2.95908 -0.00015 0.00000 -0.01684 -0.01680 2.94228 D14 0.87697 -0.00001 0.00000 -0.01535 -0.01538 0.86160 D15 3.12333 -0.00001 0.00000 -0.01515 -0.01511 3.10822 D16 -1.21469 -0.00002 0.00000 -0.01506 -0.01505 -1.22974 D17 2.94097 0.00006 0.00000 -0.01419 -0.01423 2.92674 D18 -1.09585 0.00007 0.00000 -0.01399 -0.01396 -1.10981 D19 0.84931 0.00006 0.00000 -0.01389 -0.01391 0.83541 D20 -0.59306 0.00004 0.00000 0.01762 0.01760 -0.57546 D21 -2.79430 0.00007 0.00000 0.01982 0.01982 -2.77448 D22 1.49619 0.00008 0.00000 0.02105 0.02105 1.51725 D23 1.17539 -0.00012 0.00000 0.00278 0.00277 1.17815 D24 -1.02585 -0.00009 0.00000 0.00498 0.00498 -1.02087 D25 -3.01854 -0.00008 0.00000 0.00622 0.00622 -3.01233 D26 2.99046 -0.00001 0.00000 0.00376 0.00374 2.99420 D27 0.78922 0.00001 0.00000 0.00596 0.00595 0.79518 D28 -1.20347 0.00003 0.00000 0.00720 0.00719 -1.19628 D29 1.17921 0.00000 0.00000 0.01008 0.01006 1.18927 D30 -1.70999 -0.00001 0.00000 0.01080 0.01076 -1.69923 D31 2.96449 0.00001 0.00000 0.00879 0.00881 2.97330 D32 0.07529 0.00000 0.00000 0.00950 0.00952 0.08480 D33 -0.61783 -0.00005 0.00000 -0.00619 -0.00616 -0.62399 D34 2.77616 -0.00007 0.00000 -0.00548 -0.00545 2.77070 D35 -1.01773 0.00002 0.00000 -0.01504 -0.01511 -1.03284 D36 1.22849 -0.00005 0.00000 -0.01473 -0.01472 1.21377 D37 -2.96256 0.00008 0.00000 -0.01281 -0.01283 -2.97540 D38 -3.12826 0.00003 0.00000 -0.01561 -0.01566 3.13927 D39 -0.88204 -0.00004 0.00000 -0.01531 -0.01527 -0.89731 D40 1.21009 0.00009 0.00000 -0.01339 -0.01338 1.19671 D41 1.08927 0.00013 0.00000 -0.01495 -0.01499 1.07428 D42 -2.94769 0.00006 0.00000 -0.01464 -0.01461 -2.96230 D43 -0.85556 0.00019 0.00000 -0.01272 -0.01272 -0.86828 D44 2.78470 0.00003 0.00000 0.01644 0.01642 2.80112 D45 -1.50630 -0.00001 0.00000 0.01590 0.01589 -1.49041 D46 0.58457 -0.00003 0.00000 0.01439 0.01440 0.59897 D47 1.03179 0.00001 0.00000 0.00603 0.00605 1.03783 D48 3.02398 -0.00002 0.00000 0.00549 0.00551 3.02949 D49 -1.16833 -0.00004 0.00000 0.00399 0.00402 -1.16431 D50 -0.78266 -0.00002 0.00000 0.00284 0.00286 -0.77980 D51 1.20953 -0.00005 0.00000 0.00230 0.00232 1.21185 D52 -2.98278 -0.00007 0.00000 0.00080 0.00083 -2.98195 D53 0.00259 -0.00001 0.00000 0.01524 0.01525 0.01784 D54 -1.80944 -0.00007 0.00000 -0.00111 -0.00105 -1.81049 D55 1.84723 -0.00006 0.00000 0.01081 0.01082 1.85805 D56 1.83176 0.00001 0.00000 0.00038 0.00034 1.83210 D57 0.01973 -0.00005 0.00000 -0.01597 -0.01596 0.00376 D58 -2.60678 -0.00005 0.00000 -0.00404 -0.00410 -2.61088 D59 -1.84924 0.00008 0.00000 0.01551 0.01551 -1.83373 D60 2.62192 0.00002 0.00000 -0.00084 -0.00079 2.62112 D61 -0.00459 0.00003 0.00000 0.01108 0.01107 0.00648 D62 -1.86833 0.00006 0.00000 -0.00300 -0.00296 -1.87129 D63 1.25145 0.00000 0.00000 -0.00393 -0.00389 1.24756 D64 2.72438 0.00009 0.00000 0.00577 0.00575 2.73014 D65 -0.43902 0.00003 0.00000 0.00484 0.00482 -0.43420 D66 0.07723 0.00002 0.00000 -0.00958 -0.00959 0.06763 D67 -3.08618 -0.00003 0.00000 -0.01050 -0.01052 -3.09670 D68 1.86550 0.00000 0.00000 -0.00339 -0.00344 1.86206 D69 -1.25623 0.00004 0.00000 -0.00030 -0.00036 -1.25658 D70 -0.06945 -0.00006 0.00000 -0.00910 -0.00909 -0.07854 D71 3.09201 -0.00001 0.00000 -0.00602 -0.00601 3.08601 D72 -2.73984 0.00002 0.00000 0.00373 0.00375 -2.73609 D73 0.42162 0.00006 0.00000 0.00681 0.00683 0.42845 D74 0.00393 0.00008 0.00000 -0.01823 -0.01822 -0.01429 D75 2.19812 -0.00001 0.00000 -0.02346 -0.02347 2.17465 D76 -2.05760 0.00002 0.00000 -0.02225 -0.02225 -2.07985 D77 -2.18799 0.00006 0.00000 -0.02084 -0.02082 -2.20881 D78 0.00620 -0.00003 0.00000 -0.02607 -0.02607 -0.01987 D79 2.03366 0.00000 0.00000 -0.02486 -0.02485 2.00881 D80 2.06717 0.00005 0.00000 -0.02120 -0.02119 2.04598 D81 -2.02183 -0.00004 0.00000 -0.02643 -0.02644 -2.04827 D82 0.00563 -0.00001 0.00000 -0.02522 -0.02522 -0.01959 D83 0.11914 0.00005 0.00000 0.00287 0.00287 0.12201 D84 -3.04014 0.00001 0.00000 0.00006 0.00003 -3.04010 D85 -0.12201 -0.00004 0.00000 0.00393 0.00393 -0.11808 D86 3.03909 0.00001 0.00000 0.00470 0.00470 3.04379 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.041730 0.001800 NO RMS Displacement 0.011897 0.001200 NO Predicted change in Energy=-1.701144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618671 -1.174121 0.655543 2 6 0 0.734554 -1.438685 0.841935 3 6 0 -0.030708 1.113950 0.222993 4 6 0 -1.012426 0.135016 0.337807 5 1 0 -1.321480 -1.993687 0.523133 6 1 0 -2.016029 0.318060 -0.039483 7 6 0 1.306674 -1.066913 -1.355680 8 1 0 0.820118 -1.984260 -1.652837 9 6 0 0.893775 0.231796 -1.666580 10 1 0 0.024646 0.503560 -2.247461 11 1 0 -0.289391 2.092882 -0.173643 12 1 0 1.074563 -2.468125 0.926323 13 6 0 1.172220 1.066075 1.142386 14 1 0 1.998263 1.654418 0.733181 15 1 0 0.875192 1.580942 2.065430 16 6 0 1.616808 -0.386952 1.487247 17 1 0 2.667630 -0.558963 1.238753 18 1 0 1.545330 -0.540114 2.572187 19 6 0 2.109576 1.073774 -1.742367 20 6 0 2.780589 -1.040109 -1.227017 21 8 0 3.206721 0.286229 -1.374957 22 8 0 3.560673 -1.928213 -1.011152 23 8 0 2.236617 2.234736 -2.030457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391385 0.000000 3 C 2.401681 2.735811 0.000000 4 C 1.403510 2.404708 1.391139 0.000000 5 H 1.087732 2.153355 3.378400 2.158990 0.000000 6 H 2.159231 3.380645 2.154956 1.087691 2.478530 7 C 2.786299 2.301097 3.006154 3.112998 3.360958 8 H 2.838143 2.555163 3.720424 3.436890 3.053093 9 C 3.107466 3.018030 2.281085 2.767767 3.828181 10 H 3.414074 3.717614 2.545346 2.809797 3.965412 11 H 3.386633 3.814686 1.087449 2.148860 4.272090 12 H 2.148211 1.087417 3.814127 3.387953 2.475616 13 C 2.909087 2.560400 1.514797 2.507369 3.995517 14 H 3.854219 3.343063 2.160814 3.395460 4.936950 15 H 3.436537 3.261115 2.105543 2.939131 4.470126 16 C 2.511719 1.516886 2.562295 2.916597 3.484917 17 H 3.393866 2.160592 3.333381 3.851769 4.299248 18 H 2.959457 2.111530 3.276970 3.462711 3.811835 19 C 4.271573 3.857688 2.906040 3.867207 5.129713 20 C 3.888053 2.936951 3.826995 4.268086 4.560626 21 O 4.570468 3.741865 3.703986 4.556055 5.413443 22 O 4.562175 3.414750 4.865788 5.195175 5.117982 23 O 5.194956 4.899066 3.387471 4.535833 6.087728 6 7 8 9 10 6 H 0.000000 7 C 3.832869 0.000000 8 H 3.993410 1.080076 0.000000 9 C 3.334943 1.397780 2.217323 0.000000 10 H 3.012297 2.214781 2.678732 1.080123 0.000000 11 H 2.479772 3.732150 4.476842 2.663153 2.631594 12 H 4.271694 2.687900 2.636462 3.747720 4.472823 13 C 3.481562 3.287560 4.152324 2.943440 3.622763 14 H 4.300860 3.499611 4.507891 3.000433 3.755511 15 H 3.792716 4.347563 5.151622 3.968430 4.526059 16 C 4.003180 2.939517 3.611957 3.294275 4.156445 17 H 4.933530 2.973431 3.715651 3.494684 4.502000 18 H 4.498951 3.970215 4.523529 4.357466 5.160498 19 C 4.526758 2.318776 3.319984 1.480825 2.219729 20 C 5.124686 1.479763 2.217249 2.317547 3.319555 21 O 5.390884 2.332712 3.305785 2.331893 3.306675 22 O 6.090115 2.437427 2.815234 3.493933 4.466035 23 O 5.071747 3.495855 4.466430 2.438729 2.817246 11 12 13 14 15 11 H 0.000000 12 H 4.886009 0.000000 13 C 2.218687 3.542145 0.000000 14 H 2.499588 4.229171 1.093592 0.000000 15 H 2.575226 4.210969 1.097872 1.744010 0.000000 16 C 3.541431 2.222599 1.558164 2.209370 2.181032 17 H 4.215581 2.506067 2.210495 2.367005 2.911258 18 H 4.223559 2.578316 2.182518 2.898803 2.281396 19 C 3.042125 4.553923 3.033232 2.545167 4.034878 20 C 4.511098 3.096228 3.554846 3.422701 4.619594 21 O 4.114603 4.174741 3.329320 2.788649 4.352996 22 O 5.629709 3.197821 4.394110 4.280078 5.384361 23 O 3.138247 5.675370 3.544805 2.833951 4.365457 16 17 18 19 20 16 C 0.000000 17 H 1.093418 0.000000 18 H 1.098026 1.742974 0.000000 19 C 3.578680 3.444464 4.640946 0.000000 20 C 3.024604 2.514812 4.026140 2.276916 0.000000 21 O 3.342635 2.799366 4.361538 1.399623 1.400945 22 O 3.520809 2.781087 4.339210 3.413544 1.201606 23 O 4.430762 4.321835 5.418671 1.202900 3.415557 21 22 23 21 O 0.000000 22 O 2.271869 0.000000 23 O 2.273205 4.485783 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.345029 -0.666703 -0.710308 2 6 0 -1.435965 -1.362220 0.080774 3 6 0 -1.385557 1.372861 0.118947 4 6 0 -2.319987 0.736459 -0.691671 5 1 0 -2.892899 -1.183947 -1.494820 6 1 0 -2.847125 1.293952 -1.462644 7 6 0 0.411018 -0.695307 -1.118779 8 1 0 0.123514 -1.331277 -1.943066 9 6 0 0.415871 0.702433 -1.109358 10 1 0 0.128716 1.347400 -1.926808 11 1 0 -1.240306 2.447148 0.033197 12 1 0 -1.329325 -2.437481 -0.041354 13 6 0 -1.026206 0.758266 1.456015 14 1 0 -0.069957 1.146166 1.818042 15 1 0 -1.777462 1.116869 2.171796 16 6 0 -1.043289 -0.799644 1.433644 17 1 0 -0.089835 -1.220156 1.764790 18 1 0 -1.788037 -1.164428 2.153329 19 6 0 1.494016 1.132519 -0.189862 20 6 0 1.479520 -1.144333 -0.198792 21 8 0 2.038190 -0.010960 0.406187 22 8 0 1.861049 -2.251119 0.071979 23 8 0 1.890307 2.234550 0.084819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1954157 0.8575022 0.6605637 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0435145450 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= 215 RedAO= T EigKep= 7.75D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.004414 -0.000212 0.004944 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679285077 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183526 -0.000496940 0.000096788 2 6 0.000322910 0.001409800 0.000442650 3 6 0.000046615 0.000344653 0.000007269 4 6 -0.000066079 -0.000408053 0.000207004 5 1 -0.000020809 -0.000004677 -0.000041107 6 1 0.000028447 0.000070761 -0.000004382 7 6 0.000658813 0.000102419 -0.000088036 8 1 -0.000178059 0.000049488 0.000100193 9 6 0.000506643 0.000029414 0.000049768 10 1 0.000163257 0.000250126 -0.000118919 11 1 -0.000120572 -0.000016911 -0.000012669 12 1 0.000103571 0.000054209 0.000003175 13 6 0.000148280 0.000002022 -0.000019095 14 1 0.000027848 -0.000055246 -0.000047206 15 1 0.000067367 0.000103038 -0.000010561 16 6 -0.000692612 -0.001026411 -0.000567918 17 1 0.000024340 0.000041916 0.000091045 18 1 -0.000187921 -0.000007020 -0.000102695 19 6 -0.000136795 0.001090823 -0.000216093 20 6 -0.000829478 0.000421377 -0.000044743 21 8 -0.000551751 0.000112457 -0.000056804 22 8 0.000595223 -0.000731215 0.000032492 23 8 -0.000092763 -0.001336030 0.000299847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409800 RMS 0.000398942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001371977 RMS 0.000191817 Search for a saddle point. Step number 42 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 13 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05743 0.00108 0.00209 0.00441 0.01002 Eigenvalues --- 0.01123 0.01319 0.01457 0.01824 0.02308 Eigenvalues --- 0.02375 0.02635 0.02982 0.03203 0.03340 Eigenvalues --- 0.03474 0.03685 0.03861 0.04026 0.04092 Eigenvalues --- 0.04111 0.04360 0.04591 0.04891 0.05958 Eigenvalues --- 0.06098 0.06418 0.06731 0.07728 0.08320 Eigenvalues --- 0.09196 0.09894 0.10420 0.10691 0.11132 Eigenvalues --- 0.12586 0.14051 0.17525 0.18416 0.19198 Eigenvalues --- 0.20626 0.22176 0.23131 0.24733 0.25303 Eigenvalues --- 0.27283 0.31524 0.33122 0.38452 0.38940 Eigenvalues --- 0.39078 0.39092 0.39129 0.39239 0.39338 Eigenvalues --- 0.39475 0.39624 0.39830 0.41049 0.45303 Eigenvalues --- 0.63012 0.65755 0.69193 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59189 0.57325 0.15697 0.14776 0.13412 D6 D3 D72 D20 D33 1 -0.12268 -0.11914 -0.11764 0.11740 0.11389 RFO step: Lambda0=3.364372531D-09 Lambda=-5.82739192D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01346745 RMS(Int)= 0.00007314 Iteration 2 RMS(Cart)= 0.00009184 RMS(Int)= 0.00002733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62934 -0.00028 0.00000 0.00074 0.00073 2.63007 R2 2.65225 -0.00002 0.00000 -0.00002 -0.00004 2.65221 R3 2.05552 0.00002 0.00000 -0.00005 -0.00005 2.05546 R4 4.34844 0.00002 0.00000 -0.02645 -0.02645 4.32199 R5 2.05492 -0.00002 0.00000 0.00007 0.00007 2.05499 R6 2.86650 -0.00121 0.00000 -0.00275 -0.00274 2.86376 R7 2.62887 0.00027 0.00000 0.00016 0.00015 2.62902 R8 4.31063 0.00003 0.00000 0.02410 0.02410 4.33472 R9 2.05498 0.00002 0.00000 0.00007 0.00007 2.05505 R10 2.86255 -0.00004 0.00000 -0.00085 -0.00085 2.86171 R11 2.05544 -0.00001 0.00000 0.00002 0.00002 2.05546 R12 2.04105 0.00001 0.00000 0.00011 0.00011 2.04116 R13 2.64142 0.00003 0.00000 0.00074 0.00073 2.64216 R14 2.79635 -0.00047 0.00000 0.00086 0.00086 2.79720 R15 2.04114 0.00000 0.00000 0.00000 0.00000 2.04114 R16 2.79835 -0.00056 0.00000 -0.00251 -0.00251 2.79584 R17 2.06659 0.00001 0.00000 -0.00024 -0.00024 2.06635 R18 2.07468 0.00002 0.00000 0.00013 0.00013 2.07480 R19 2.94450 0.00004 0.00000 0.00025 0.00028 2.94478 R20 2.06626 0.00000 0.00000 0.00027 0.00027 2.06653 R21 2.07497 -0.00009 0.00000 -0.00015 -0.00015 2.07482 R22 2.64490 -0.00031 0.00000 0.00158 0.00158 2.64648 R23 2.27315 -0.00137 0.00000 -0.00080 -0.00080 2.27235 R24 2.64740 -0.00003 0.00000 -0.00176 -0.00176 2.64565 R25 2.27071 0.00093 0.00000 0.00056 0.00056 2.27126 A1 2.07207 -0.00008 0.00000 -0.00270 -0.00270 2.06937 A2 2.09606 0.00006 0.00000 0.00139 0.00139 2.09745 A3 2.08745 0.00002 0.00000 0.00092 0.00092 2.08837 A4 1.65405 0.00012 0.00000 0.00054 0.00055 1.65459 A5 2.08806 -0.00013 0.00000 0.00023 0.00020 2.08826 A6 2.08383 0.00019 0.00000 -0.00262 -0.00265 2.08118 A7 1.72068 -0.00005 0.00000 -0.00423 -0.00419 1.71649 A8 1.72102 -0.00003 0.00000 0.01258 0.01253 1.73356 A9 2.02808 -0.00008 0.00000 -0.00139 -0.00137 2.02670 A10 1.65313 0.00009 0.00000 0.00100 0.00102 1.65414 A11 2.08944 0.00004 0.00000 -0.00228 -0.00231 2.08713 A12 2.08068 -0.00014 0.00000 0.00335 0.00333 2.08401 A13 1.71369 -0.00001 0.00000 0.00440 0.00445 1.71814 A14 1.74031 -0.00010 0.00000 -0.01161 -0.01167 1.72864 A15 2.02498 0.00011 0.00000 0.00160 0.00163 2.02661 A16 2.06812 -0.00003 0.00000 0.00152 0.00152 2.06964 A17 2.08789 0.00009 0.00000 0.00000 0.00000 2.08790 A18 2.09912 -0.00007 0.00000 -0.00138 -0.00137 2.09775 A19 1.58433 0.00000 0.00000 0.00520 0.00523 1.58956 A20 1.86407 -0.00001 0.00000 0.00463 0.00454 1.86861 A21 1.73913 -0.00001 0.00000 -0.00688 -0.00682 1.73230 A22 2.20790 -0.00003 0.00000 -0.00206 -0.00205 2.20585 A23 2.08060 -0.00002 0.00000 -0.00007 -0.00008 2.08053 A24 1.87207 0.00006 0.00000 0.00004 0.00003 1.87210 A25 1.87003 -0.00007 0.00000 -0.00488 -0.00498 1.86505 A26 1.59287 0.00002 0.00000 -0.00532 -0.00528 1.58759 A27 1.72668 0.00000 0.00000 0.00770 0.00774 1.73443 A28 2.20320 0.00008 0.00000 0.00245 0.00246 2.20565 A29 1.87249 0.00007 0.00000 -0.00001 -0.00002 1.87248 A30 2.08296 -0.00013 0.00000 -0.00056 -0.00056 2.08240 A31 1.93449 0.00009 0.00000 -0.00095 -0.00093 1.93356 A32 1.85524 0.00004 0.00000 0.00352 0.00354 1.85878 A33 1.97185 -0.00019 0.00000 -0.00257 -0.00264 1.96921 A34 1.84072 -0.00004 0.00000 -0.00100 -0.00101 1.83970 A35 1.94871 0.00006 0.00000 0.00006 0.00005 1.94876 A36 1.90545 0.00005 0.00000 0.00129 0.00134 1.90678 A37 1.96758 0.00025 0.00000 0.00227 0.00220 1.96979 A38 1.93179 -0.00002 0.00000 0.00238 0.00240 1.93419 A39 1.86061 -0.00014 0.00000 -0.00375 -0.00372 1.85688 A40 1.95047 -0.00012 0.00000 -0.00127 -0.00127 1.94919 A41 1.90730 -0.00005 0.00000 -0.00092 -0.00088 1.90642 A42 1.83918 0.00007 0.00000 0.00100 0.00099 1.84017 A43 1.88623 -0.00012 0.00000 0.00023 0.00022 1.88644 A44 2.27540 0.00011 0.00000 0.00119 0.00120 2.27660 A45 2.12134 0.00001 0.00000 -0.00141 -0.00140 2.11993 A46 1.88698 -0.00023 0.00000 -0.00072 -0.00073 1.88625 A47 2.27689 0.00008 0.00000 -0.00072 -0.00072 2.27617 A48 2.11910 0.00015 0.00000 0.00147 0.00148 2.12057 A49 1.89864 0.00022 0.00000 0.00025 0.00025 1.89889 D1 -1.17479 -0.00005 0.00000 -0.00905 -0.00900 -1.18379 D2 -2.96726 -0.00004 0.00000 -0.00447 -0.00447 -2.97174 D3 0.61718 0.00002 0.00000 0.00539 0.00538 0.62256 D4 1.71561 -0.00003 0.00000 -0.01067 -0.01063 1.70499 D5 -0.07686 -0.00002 0.00000 -0.00609 -0.00610 -0.08296 D6 -2.77560 0.00004 0.00000 0.00378 0.00375 -2.77185 D7 -0.00028 0.00007 0.00000 0.00058 0.00058 0.00029 D8 2.88988 0.00004 0.00000 0.00102 0.00102 2.89089 D9 -2.89195 0.00005 0.00000 0.00211 0.00212 -2.88983 D10 -0.00179 0.00001 0.00000 0.00256 0.00256 0.00077 D11 -1.24956 0.00020 0.00000 0.01914 0.01915 -1.23042 D12 0.99706 0.00016 0.00000 0.02019 0.02024 1.01731 D13 2.94228 0.00022 0.00000 0.01893 0.01895 2.96123 D14 0.86160 0.00008 0.00000 0.01870 0.01869 0.88029 D15 3.10822 0.00005 0.00000 0.01975 0.01979 3.12801 D16 -1.22974 0.00011 0.00000 0.01850 0.01850 -1.21125 D17 2.92674 -0.00002 0.00000 0.01936 0.01936 2.94610 D18 -1.10981 -0.00006 0.00000 0.02041 0.02046 -1.08936 D19 0.83541 0.00000 0.00000 0.01916 0.01916 0.85457 D20 -0.57546 -0.00010 0.00000 -0.01748 -0.01749 -0.59295 D21 -2.77448 -0.00012 0.00000 -0.01943 -0.01941 -2.79389 D22 1.51725 -0.00011 0.00000 -0.01974 -0.01973 1.49752 D23 1.17815 0.00007 0.00000 -0.00997 -0.01002 1.16813 D24 -1.02087 0.00005 0.00000 -0.01191 -0.01194 -1.03281 D25 -3.01233 0.00005 0.00000 -0.01223 -0.01226 -3.02459 D26 2.99420 -0.00003 0.00000 -0.00836 -0.00839 2.98581 D27 0.79518 -0.00005 0.00000 -0.01031 -0.01031 0.78487 D28 -1.19628 -0.00004 0.00000 -0.01062 -0.01063 -1.20691 D29 1.18927 -0.00004 0.00000 -0.00879 -0.00884 1.18042 D30 -1.69923 -0.00003 0.00000 -0.00945 -0.00949 -1.70872 D31 2.97330 0.00000 0.00000 -0.00351 -0.00351 2.96979 D32 0.08480 0.00001 0.00000 -0.00417 -0.00416 0.08064 D33 -0.62399 0.00005 0.00000 0.00342 0.00344 -0.62055 D34 2.77070 0.00006 0.00000 0.00276 0.00279 2.77349 D35 -1.03284 0.00009 0.00000 0.01953 0.01948 -1.01335 D36 1.21377 0.00017 0.00000 0.01864 0.01864 1.23242 D37 -2.97540 0.00004 0.00000 0.01794 0.01793 -2.95747 D38 3.13927 0.00004 0.00000 0.02085 0.02081 -3.12311 D39 -0.89731 0.00012 0.00000 0.01996 0.01997 -0.87734 D40 1.19671 -0.00001 0.00000 0.01925 0.01925 1.21596 D41 1.07428 -0.00004 0.00000 0.02095 0.02090 1.09518 D42 -2.96230 0.00004 0.00000 0.02006 0.02006 -2.94224 D43 -0.86828 -0.00010 0.00000 0.01935 0.01934 -0.84894 D44 2.80112 -0.00007 0.00000 -0.01814 -0.01816 2.78296 D45 -1.49041 -0.00005 0.00000 -0.01786 -0.01787 -1.50828 D46 0.59897 -0.00007 0.00000 -0.01545 -0.01543 0.58354 D47 1.03783 -0.00007 0.00000 -0.01326 -0.01324 1.02459 D48 3.02949 -0.00006 0.00000 -0.01298 -0.01295 3.01654 D49 -1.16431 -0.00008 0.00000 -0.01057 -0.01051 -1.17482 D50 -0.77980 -0.00003 0.00000 -0.01247 -0.01247 -0.79227 D51 1.21185 -0.00002 0.00000 -0.01219 -0.01217 1.19968 D52 -2.98195 -0.00004 0.00000 -0.00978 -0.00974 -2.99169 D53 0.01784 -0.00002 0.00000 -0.01996 -0.01995 -0.00211 D54 -1.81049 -0.00004 0.00000 -0.00998 -0.00996 -1.82045 D55 1.85805 -0.00002 0.00000 -0.01331 -0.01330 1.84475 D56 1.83210 -0.00005 0.00000 -0.01014 -0.01016 1.82194 D57 0.00376 -0.00007 0.00000 -0.00017 -0.00016 0.00360 D58 -2.61088 -0.00005 0.00000 -0.00349 -0.00351 -2.61438 D59 -1.83373 -0.00003 0.00000 -0.01416 -0.01416 -1.84789 D60 2.62112 -0.00005 0.00000 -0.00418 -0.00416 2.61696 D61 0.00648 -0.00003 0.00000 -0.00751 -0.00751 -0.00103 D62 -1.87129 0.00002 0.00000 0.00518 0.00525 -1.86604 D63 1.24756 0.00006 0.00000 0.00677 0.00683 1.25439 D64 2.73014 0.00002 0.00000 0.00311 0.00311 2.73325 D65 -0.43420 0.00007 0.00000 0.00471 0.00470 -0.42950 D66 0.06763 0.00002 0.00000 0.00749 0.00748 0.07511 D67 -3.09670 0.00006 0.00000 0.00909 0.00906 -3.08764 D68 1.86206 -0.00002 0.00000 0.00288 0.00281 1.86487 D69 -1.25658 -0.00004 0.00000 0.00234 0.00227 -1.25431 D70 -0.07854 0.00003 0.00000 0.00515 0.00516 -0.07338 D71 3.08601 0.00002 0.00000 0.00460 0.00463 3.09063 D72 -2.73609 -0.00002 0.00000 0.00104 0.00104 -2.73506 D73 0.42845 -0.00004 0.00000 0.00049 0.00050 0.42895 D74 -0.01429 0.00001 0.00000 0.02064 0.02064 0.00635 D75 2.17465 0.00008 0.00000 0.02461 0.02458 2.19923 D76 -2.07985 0.00006 0.00000 0.02452 0.02451 -2.05534 D77 -2.20881 -0.00001 0.00000 0.02391 0.02393 -2.18488 D78 -0.01987 0.00007 0.00000 0.02787 0.02787 0.00800 D79 2.00881 0.00005 0.00000 0.02779 0.02780 2.03662 D80 2.04598 -0.00003 0.00000 0.02431 0.02432 2.07030 D81 -2.04827 0.00005 0.00000 0.02828 0.02826 -2.02001 D82 -0.01959 0.00003 0.00000 0.02819 0.02819 0.00861 D83 0.12201 0.00000 0.00000 -0.00031 -0.00033 0.12167 D84 -3.04010 0.00001 0.00000 0.00021 0.00018 -3.03992 D85 -0.11808 -0.00001 0.00000 -0.00422 -0.00420 -0.12228 D86 3.04379 -0.00005 0.00000 -0.00561 -0.00558 3.03821 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.047668 0.001800 NO RMS Displacement 0.013466 0.001200 NO Predicted change in Energy=-2.971169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611104 -1.181098 0.653176 2 6 0 0.745894 -1.432989 0.832435 3 6 0 -0.043335 1.115148 0.230809 4 6 0 -1.015858 0.126848 0.344585 5 1 0 -1.307026 -2.005950 0.517484 6 1 0 -2.022518 0.304642 -0.027055 7 6 0 1.299512 -1.065592 -1.356024 8 1 0 0.803206 -1.976931 -1.655749 9 6 0 0.899640 0.237547 -1.667164 10 1 0 0.035054 0.520505 -2.249483 11 1 0 -0.314173 2.092148 -0.162558 12 1 0 1.096380 -2.459190 0.913812 13 6 0 1.167782 1.074554 1.138995 14 1 0 1.989339 1.659588 0.716565 15 1 0 0.882874 1.596061 2.062211 16 6 0 1.614771 -0.377363 1.486086 17 1 0 2.669955 -0.542305 1.251027 18 1 0 1.529001 -0.532868 2.569575 19 6 0 2.122126 1.068101 -1.735112 20 6 0 2.774292 -1.054222 -1.229788 21 8 0 3.212010 0.268249 -1.369496 22 8 0 3.545581 -1.952442 -1.022717 23 8 0 2.261841 2.228855 -2.016329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391771 0.000000 3 C 2.402811 2.734563 0.000000 4 C 1.403487 2.403093 1.391216 0.000000 5 H 1.087705 2.154521 3.379401 2.159514 0.000000 6 H 2.159219 3.379672 2.154200 1.087700 2.479372 7 C 2.775010 2.287100 3.012789 3.110452 3.344898 8 H 2.822191 2.547591 3.719769 3.425816 3.029334 9 C 3.111090 3.010369 2.293836 2.780021 3.830841 10 H 3.426135 3.717479 2.551782 2.826405 3.979982 11 H 3.386403 3.813180 1.087483 2.147547 4.271138 12 H 2.148709 1.087452 3.813310 3.387205 2.477673 13 C 2.913489 2.561198 1.514349 2.509485 4.000057 14 H 3.851729 3.335208 2.159661 3.393946 4.933744 15 H 3.453977 3.272041 2.107883 2.951950 4.489580 16 C 2.508834 1.515438 2.559809 2.911608 3.482439 17 H 3.395708 2.161145 3.339153 3.854169 4.300782 18 H 2.944968 2.107399 3.264663 3.444142 3.797908 19 C 4.270054 3.839501 2.925112 3.880469 5.126701 20 C 3.875895 2.917299 3.844285 4.270692 4.540475 21 O 4.561580 3.718123 3.724981 4.564311 5.399478 22 O 4.547706 3.398481 4.884849 5.196122 5.091452 23 O 5.196908 4.880845 3.406436 4.553642 6.090205 6 7 8 9 10 6 H 0.000000 7 C 3.831394 0.000000 8 H 3.980319 1.080136 0.000000 9 C 3.351636 1.398169 2.216606 0.000000 10 H 3.036344 2.216490 2.679508 1.080125 0.000000 11 H 2.476283 3.741611 4.476110 2.678941 2.635768 12 H 4.272180 2.671241 2.630811 3.737985 4.473413 13 C 3.482879 3.289786 4.153922 2.940579 3.615498 14 H 4.299284 3.492576 4.501006 2.981914 3.730172 15 H 3.804483 4.352276 5.157116 3.969140 4.523971 16 C 3.998074 2.941195 3.617787 3.291278 4.154052 17 H 4.936610 2.991430 3.740622 3.501146 4.508419 18 H 4.478527 3.968222 4.523877 4.351965 5.154105 19 C 4.547351 2.317983 3.319347 1.479496 2.218177 20 C 5.128593 1.480217 2.217660 2.318251 3.320086 21 O 5.404050 2.331730 3.305316 2.331653 3.306216 22 O 6.090115 2.437709 2.814596 3.494620 4.465896 23 O 5.100543 3.495062 4.466124 2.437789 2.816274 11 12 13 14 15 11 H 0.000000 12 H 4.884967 0.000000 13 C 2.219399 3.541630 0.000000 14 H 2.503225 4.219077 1.093466 0.000000 15 H 2.574611 4.220125 1.097939 1.743291 0.000000 16 C 3.540810 2.220411 1.558311 2.209442 2.182200 17 H 4.224167 2.502858 2.209821 2.365845 2.902463 18 H 4.213378 2.576709 2.181936 2.907305 2.281937 19 C 3.075249 4.528877 3.028417 2.525512 4.029163 20 C 4.536214 3.063388 3.567029 3.430628 4.630196 21 O 4.149370 4.138636 3.334894 2.789695 4.354833 22 O 5.656526 3.163151 4.414706 4.300437 5.403579 23 O 3.176634 5.649937 3.533475 2.804823 4.351605 16 17 18 19 20 16 C 0.000000 17 H 1.093560 0.000000 18 H 1.097947 1.743684 0.000000 19 C 3.566916 3.436648 4.630900 0.000000 20 C 3.029620 2.535230 4.032087 2.277043 0.000000 21 O 3.335017 2.796062 4.357820 1.400459 1.400016 22 O 3.535957 2.815159 4.357333 3.414295 1.201901 23 O 4.413387 4.303661 5.403211 1.202478 3.414651 21 22 23 21 O 0.000000 22 O 2.272223 0.000000 23 O 2.272705 4.485365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.331198 -0.705196 -0.701127 2 6 0 -1.406683 -1.367643 0.101034 3 6 0 -1.414546 1.366908 0.098646 4 6 0 -2.335094 0.698285 -0.701990 5 1 0 -2.866489 -1.245331 -1.478828 6 1 0 -2.874113 1.234030 -1.480147 7 6 0 0.413156 -0.699419 -1.112427 8 1 0 0.127086 -1.340989 -1.932943 9 6 0 0.414200 0.698749 -1.114175 10 1 0 0.126094 1.338518 -1.935369 11 1 0 -1.292124 2.442277 -0.007248 12 1 0 -1.278495 -2.442667 -0.001153 13 6 0 -1.035268 0.781991 1.442995 14 1 0 -0.078844 1.186020 1.786046 15 1 0 -1.780481 1.145546 2.162686 16 6 0 -1.035554 -0.776317 1.446080 17 1 0 -0.082143 -1.179791 1.798342 18 1 0 -1.787174 -1.136381 2.160858 19 6 0 1.486826 1.138694 -0.195027 20 6 0 1.486717 -1.138348 -0.192726 21 8 0 2.036967 0.000482 0.407553 22 8 0 1.877283 -2.242139 0.078695 23 8 0 1.877167 2.243225 0.076260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957506 0.8573158 0.6604569 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0742033589 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= 215 RedAO= T EigKep= 7.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005450 0.000082 -0.004092 Ang= 0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679308326 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165226 -0.000009179 0.000001224 2 6 -0.000048746 0.000371154 0.000102279 3 6 -0.000088905 0.000183662 -0.000024647 4 6 0.000004540 -0.000230523 0.000035905 5 1 -0.000012893 0.000005847 0.000014758 6 1 0.000013170 0.000038959 -0.000008093 7 6 0.000336465 0.000211677 0.000067661 8 1 -0.000006436 0.000011597 -0.000014079 9 6 0.000182966 -0.000195405 0.000095126 10 1 0.000055201 0.000054585 -0.000005544 11 1 0.000087815 0.000010531 -0.000043586 12 1 0.000013538 0.000013095 0.000004810 13 6 0.000085957 -0.000094952 -0.000077046 14 1 0.000001734 0.000081366 0.000033280 15 1 -0.000040461 -0.000047160 0.000004566 16 6 -0.000178122 -0.000332967 -0.000113500 17 1 -0.000022189 0.000013033 -0.000041292 18 1 0.000016836 0.000009575 -0.000020884 19 6 -0.000062324 0.000543220 -0.000045137 20 6 -0.000380911 0.000180408 -0.000111100 21 8 -0.000277213 -0.000014269 -0.000020756 22 8 0.000219192 -0.000261988 0.000084049 23 8 -0.000064439 -0.000542267 0.000082007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543220 RMS 0.000158180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550740 RMS 0.000075350 Search for a saddle point. Step number 43 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 14 18 24 25 27 28 29 31 32 34 36 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05671 0.00058 0.00270 0.00443 0.00986 Eigenvalues --- 0.01124 0.01319 0.01444 0.01846 0.02332 Eigenvalues --- 0.02407 0.02636 0.02952 0.03215 0.03328 Eigenvalues --- 0.03474 0.03688 0.03877 0.04033 0.04102 Eigenvalues --- 0.04113 0.04359 0.04592 0.04913 0.05940 Eigenvalues --- 0.06100 0.06454 0.06736 0.07723 0.08366 Eigenvalues --- 0.09200 0.09918 0.10427 0.10701 0.11192 Eigenvalues --- 0.12611 0.14092 0.17626 0.18418 0.19212 Eigenvalues --- 0.20649 0.22341 0.23146 0.24749 0.25396 Eigenvalues --- 0.27319 0.31495 0.33116 0.38454 0.38939 Eigenvalues --- 0.39079 0.39092 0.39129 0.39240 0.39339 Eigenvalues --- 0.39475 0.39625 0.39830 0.41041 0.45343 Eigenvalues --- 0.63019 0.66179 0.69222 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59581 0.56664 0.15551 0.15230 0.13695 D72 D6 D3 D33 D20 1 -0.12287 -0.12132 -0.11767 0.11596 0.11537 RFO step: Lambda0=7.118605253D-08 Lambda=-1.21305355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00743226 RMS(Int)= 0.00004046 Iteration 2 RMS(Cart)= 0.00004519 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 -0.00016 0.00000 -0.00182 -0.00181 2.62825 R2 2.65221 -0.00008 0.00000 -0.00092 -0.00090 2.65130 R3 2.05546 0.00000 0.00000 -0.00002 -0.00002 2.05544 R4 4.32199 -0.00004 0.00000 0.03371 0.03370 4.35569 R5 2.05499 -0.00001 0.00000 0.00003 0.00003 2.05501 R6 2.86376 -0.00035 0.00000 -0.00504 -0.00504 2.85872 R7 2.62902 0.00006 0.00000 0.00159 0.00160 2.63062 R8 4.33472 -0.00007 0.00000 -0.02962 -0.02962 4.30511 R9 2.05505 0.00000 0.00000 -0.00006 -0.00006 2.05498 R10 2.86171 -0.00002 0.00000 0.00140 0.00139 2.86309 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05546 R12 2.04116 0.00000 0.00000 -0.00019 -0.00019 2.04098 R13 2.64216 -0.00012 0.00000 -0.00107 -0.00106 2.64109 R14 2.79720 -0.00028 0.00000 -0.00572 -0.00571 2.79149 R15 2.04114 -0.00003 0.00000 0.00017 0.00017 2.04131 R16 2.79584 -0.00025 0.00000 0.00115 0.00115 2.79699 R17 2.06635 0.00003 0.00000 0.00005 0.00005 2.06640 R18 2.07480 -0.00001 0.00000 -0.00013 -0.00013 2.07467 R19 2.94478 0.00001 0.00000 0.00029 0.00028 2.94506 R20 2.06653 -0.00001 0.00000 0.00001 0.00001 2.06653 R21 2.07482 -0.00002 0.00000 0.00005 0.00005 2.07487 R22 2.64648 -0.00013 0.00000 -0.00314 -0.00315 2.64333 R23 2.27235 -0.00055 0.00000 -0.00156 -0.00156 2.27080 R24 2.64565 -0.00005 0.00000 0.00229 0.00228 2.64793 R25 2.27126 0.00035 0.00000 0.00123 0.00123 2.27249 A1 2.06937 0.00001 0.00000 0.00067 0.00066 2.07003 A2 2.09745 0.00001 0.00000 -0.00015 -0.00015 2.09730 A3 2.08837 -0.00002 0.00000 -0.00010 -0.00010 2.08827 A4 1.65459 0.00004 0.00000 -0.00537 -0.00535 1.64924 A5 2.08826 -0.00002 0.00000 0.00008 0.00007 2.08833 A6 2.08118 0.00006 0.00000 0.00517 0.00511 2.08628 A7 1.71649 0.00000 0.00000 0.00239 0.00239 1.71888 A8 1.73356 -0.00004 0.00000 -0.00900 -0.00898 1.72458 A9 2.02670 -0.00004 0.00000 0.00004 0.00002 2.02672 A10 1.65414 0.00002 0.00000 0.00502 0.00504 1.65918 A11 2.08713 0.00005 0.00000 0.00102 0.00102 2.08815 A12 2.08401 -0.00006 0.00000 -0.00433 -0.00438 2.07963 A13 1.71814 0.00000 0.00000 -0.00143 -0.00143 1.71670 A14 1.72864 -0.00005 0.00000 0.00598 0.00599 1.73464 A15 2.02661 0.00002 0.00000 -0.00088 -0.00088 2.02573 A16 2.06964 -0.00001 0.00000 -0.00008 -0.00008 2.06956 A17 2.08790 0.00005 0.00000 0.00062 0.00063 2.08852 A18 2.09775 -0.00004 0.00000 -0.00060 -0.00060 2.09715 A19 1.58956 0.00001 0.00000 -0.00359 -0.00357 1.58599 A20 1.86861 0.00000 0.00000 -0.00754 -0.00755 1.86105 A21 1.73230 -0.00002 0.00000 -0.00177 -0.00176 1.73054 A22 2.20585 -0.00003 0.00000 0.00200 0.00194 2.20779 A23 2.08053 -0.00001 0.00000 0.00266 0.00263 2.08316 A24 1.87210 0.00005 0.00000 0.00227 0.00226 1.87436 A25 1.86505 0.00001 0.00000 0.00759 0.00758 1.87263 A26 1.58759 0.00002 0.00000 0.00401 0.00402 1.59161 A27 1.73443 -0.00006 0.00000 -0.00013 -0.00012 1.73430 A28 2.20565 0.00001 0.00000 -0.00046 -0.00053 2.20512 A29 1.87248 0.00006 0.00000 -0.00114 -0.00115 1.87133 A30 2.08240 -0.00006 0.00000 -0.00476 -0.00478 2.07762 A31 1.93356 0.00000 0.00000 0.00132 0.00134 1.93490 A32 1.85878 0.00001 0.00000 -0.00225 -0.00223 1.85655 A33 1.96921 -0.00004 0.00000 0.00051 0.00046 1.96967 A34 1.83970 -0.00001 0.00000 0.00067 0.00066 1.84037 A35 1.94876 0.00005 0.00000 0.00020 0.00021 1.94897 A36 1.90678 -0.00001 0.00000 -0.00061 -0.00060 1.90619 A37 1.96979 0.00004 0.00000 0.00011 0.00005 1.96984 A38 1.93419 -0.00001 0.00000 -0.00044 -0.00042 1.93377 A39 1.85688 -0.00002 0.00000 0.00212 0.00213 1.85901 A40 1.94919 -0.00002 0.00000 0.00004 0.00005 1.94925 A41 1.90642 -0.00001 0.00000 -0.00047 -0.00045 1.90597 A42 1.84017 0.00001 0.00000 -0.00135 -0.00136 1.83881 A43 1.88644 -0.00010 0.00000 -0.00091 -0.00091 1.88554 A44 2.27660 0.00004 0.00000 -0.00074 -0.00074 2.27585 A45 2.11993 0.00006 0.00000 0.00168 0.00168 2.12161 A46 1.88625 -0.00011 0.00000 -0.00129 -0.00128 1.88497 A47 2.27617 0.00004 0.00000 0.00215 0.00215 2.27832 A48 2.12057 0.00006 0.00000 -0.00086 -0.00086 2.11971 A49 1.89889 0.00010 0.00000 0.00082 0.00082 1.89971 D1 -1.18379 0.00002 0.00000 0.00485 0.00485 -1.17894 D2 -2.97174 0.00000 0.00000 0.00526 0.00525 -2.96648 D3 0.62256 0.00001 0.00000 -0.00771 -0.00773 0.61483 D4 1.70499 0.00002 0.00000 0.00670 0.00671 1.71169 D5 -0.08296 0.00000 0.00000 0.00711 0.00711 -0.07585 D6 -2.77185 0.00001 0.00000 -0.00586 -0.00587 -2.77772 D7 0.00029 0.00001 0.00000 0.00213 0.00213 0.00242 D8 2.89089 0.00000 0.00000 0.00179 0.00179 2.89269 D9 -2.88983 0.00000 0.00000 0.00030 0.00029 -2.88954 D10 0.00077 -0.00001 0.00000 -0.00004 -0.00004 0.00072 D11 -1.23042 0.00003 0.00000 0.00442 0.00441 -1.22601 D12 1.01731 0.00000 0.00000 0.00307 0.00307 1.02038 D13 2.96123 0.00004 0.00000 0.00262 0.00263 2.96386 D14 0.88029 0.00001 0.00000 0.00376 0.00374 0.88403 D15 3.12801 -0.00002 0.00000 0.00241 0.00240 3.13042 D16 -1.21125 0.00003 0.00000 0.00196 0.00196 -1.20928 D17 2.94610 -0.00004 0.00000 0.00213 0.00211 2.94821 D18 -1.08936 -0.00007 0.00000 0.00078 0.00077 -1.08859 D19 0.85457 -0.00002 0.00000 0.00033 0.00033 0.85489 D20 -0.59295 -0.00001 0.00000 0.01821 0.01822 -0.57473 D21 -2.79389 0.00000 0.00000 0.01843 0.01845 -2.77545 D22 1.49752 -0.00001 0.00000 0.01908 0.01909 1.51661 D23 1.16813 0.00003 0.00000 0.00789 0.00787 1.17600 D24 -1.03281 0.00003 0.00000 0.00811 0.00810 -1.02472 D25 -3.02459 0.00003 0.00000 0.00876 0.00874 -3.01584 D26 2.98581 0.00000 0.00000 0.00574 0.00573 2.99154 D27 0.78487 0.00000 0.00000 0.00595 0.00595 0.79082 D28 -1.20691 0.00000 0.00000 0.00661 0.00660 -1.20031 D29 1.18042 -0.00003 0.00000 0.00481 0.00482 1.18524 D30 -1.70872 -0.00003 0.00000 0.00498 0.00497 -1.70375 D31 2.96979 0.00000 0.00000 0.00637 0.00639 2.97617 D32 0.08064 -0.00001 0.00000 0.00654 0.00654 0.08719 D33 -0.62055 0.00004 0.00000 -0.00423 -0.00422 -0.62477 D34 2.77349 0.00003 0.00000 -0.00407 -0.00406 2.76943 D35 -1.01335 0.00003 0.00000 0.00361 0.00361 -1.00975 D36 1.23242 0.00005 0.00000 0.00672 0.00673 1.23915 D37 -2.95747 -0.00001 0.00000 0.00265 0.00265 -2.95482 D38 -3.12311 -0.00002 0.00000 0.00170 0.00171 -3.12140 D39 -0.87734 0.00000 0.00000 0.00482 0.00483 -0.87251 D40 1.21596 -0.00007 0.00000 0.00075 0.00075 1.21670 D41 1.09518 -0.00003 0.00000 0.00147 0.00148 1.09665 D42 -2.94224 -0.00001 0.00000 0.00459 0.00460 -2.93764 D43 -0.84894 -0.00008 0.00000 0.00052 0.00052 -0.84843 D44 2.78296 0.00000 0.00000 0.01662 0.01660 2.79957 D45 -1.50828 -0.00001 0.00000 0.01683 0.01682 -1.49145 D46 0.58354 -0.00004 0.00000 0.01490 0.01490 0.59844 D47 1.02459 0.00003 0.00000 0.00826 0.00826 1.03285 D48 3.01654 0.00002 0.00000 0.00847 0.00848 3.02502 D49 -1.17482 -0.00001 0.00000 0.00654 0.00655 -1.16828 D50 -0.79227 0.00005 0.00000 0.00689 0.00689 -0.78538 D51 1.19968 0.00004 0.00000 0.00710 0.00711 1.20678 D52 -2.99169 0.00001 0.00000 0.00517 0.00518 -2.98651 D53 -0.00211 0.00002 0.00000 -0.00363 -0.00363 -0.00574 D54 -1.82045 -0.00002 0.00000 -0.01512 -0.01512 -1.83557 D55 1.84475 -0.00002 0.00000 -0.00113 -0.00113 1.84362 D56 1.82194 0.00002 0.00000 -0.01377 -0.01378 1.80816 D57 0.00360 -0.00002 0.00000 -0.02526 -0.02527 -0.02167 D58 -2.61438 -0.00002 0.00000 -0.01127 -0.01128 -2.62566 D59 -1.84789 0.00002 0.00000 0.00052 0.00052 -1.84737 D60 2.61696 -0.00001 0.00000 -0.01097 -0.01097 2.60599 D61 -0.00103 -0.00001 0.00000 0.00302 0.00302 0.00200 D62 -1.86604 0.00000 0.00000 0.00668 0.00669 -1.85936 D63 1.25439 -0.00001 0.00000 0.00673 0.00674 1.26112 D64 2.73325 0.00000 0.00000 0.01129 0.01129 2.74454 D65 -0.42950 -0.00001 0.00000 0.01134 0.01134 -0.41816 D66 0.07511 0.00001 0.00000 -0.00156 -0.00156 0.07355 D67 -3.08764 -0.00001 0.00000 -0.00151 -0.00151 -3.08915 D68 1.86487 0.00001 0.00000 0.00421 0.00421 1.86907 D69 -1.25431 -0.00001 0.00000 0.00272 0.00272 -1.25159 D70 -0.07338 0.00001 0.00000 -0.00366 -0.00366 -0.07703 D71 3.09063 -0.00001 0.00000 -0.00515 -0.00514 3.08549 D72 -2.73506 -0.00002 0.00000 0.00774 0.00772 -2.72733 D73 0.42895 -0.00004 0.00000 0.00625 0.00624 0.43519 D74 0.00635 -0.00001 0.00000 -0.02129 -0.02129 -0.01494 D75 2.19923 -0.00001 0.00000 -0.02177 -0.02178 2.17746 D76 -2.05534 -0.00001 0.00000 -0.02369 -0.02369 -2.07903 D77 -2.18488 -0.00002 0.00000 -0.02363 -0.02362 -2.20850 D78 0.00800 -0.00001 0.00000 -0.02411 -0.02411 -0.01610 D79 2.03662 -0.00002 0.00000 -0.02603 -0.02602 2.01059 D80 2.07030 -0.00003 0.00000 -0.02419 -0.02419 2.04611 D81 -2.02001 -0.00002 0.00000 -0.02467 -0.02468 -2.04468 D82 0.00861 -0.00003 0.00000 -0.02659 -0.02659 -0.01798 D83 0.12167 0.00000 0.00000 0.00270 0.00270 0.12437 D84 -3.03992 0.00002 0.00000 0.00399 0.00399 -3.03593 D85 -0.12228 -0.00001 0.00000 -0.00086 -0.00085 -0.12314 D86 3.03821 0.00000 0.00000 -0.00095 -0.00094 3.03726 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000075 0.000300 YES Maximum Displacement 0.034553 0.001800 NO RMS Displacement 0.007433 0.001200 NO Predicted change in Energy=-6.111716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.611953 -1.180879 0.658373 2 6 0 0.743085 -1.433184 0.844298 3 6 0 -0.040067 1.111772 0.220849 4 6 0 -1.014570 0.124863 0.339980 5 1 0 -1.308547 -2.005851 0.527024 6 1 0 -2.020160 0.301779 -0.034964 7 6 0 1.299821 -1.064530 -1.361797 8 1 0 0.798779 -1.974493 -1.657443 9 6 0 0.899518 0.240279 -1.662688 10 1 0 0.040075 0.526624 -2.251095 11 1 0 -0.309265 2.088533 -0.174146 12 1 0 1.092635 -2.459480 0.928649 13 6 0 1.164945 1.073767 1.138444 14 1 0 1.986859 1.665836 0.726570 15 1 0 0.867515 1.588669 2.061336 16 6 0 1.617437 -0.377080 1.483533 17 1 0 2.669665 -0.541925 1.235497 18 1 0 1.547286 -0.528791 2.568712 19 6 0 2.123394 1.070117 -1.727535 20 6 0 2.771507 -1.056669 -1.234586 21 8 0 3.210407 0.267571 -1.365677 22 8 0 3.543393 -1.956439 -1.032763 23 8 0 2.263487 2.230806 -2.005288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390810 0.000000 3 C 2.403067 2.734743 0.000000 4 C 1.403010 2.402332 1.392063 0.000000 5 H 1.087692 2.153556 3.379698 2.159016 0.000000 6 H 2.159175 3.379160 2.154599 1.087701 2.479390 7 C 2.783793 2.304933 3.006053 3.109197 3.355192 8 H 2.825419 2.560240 3.709000 3.418367 3.035408 9 C 3.113127 3.018266 2.278164 2.772676 3.836077 10 H 3.435944 3.730486 2.541520 2.826191 3.993764 11 H 3.387295 3.814074 1.087451 2.148902 4.272491 12 H 2.147904 1.087466 3.812852 3.386100 2.476441 13 C 2.910544 2.559159 1.515084 2.507639 3.997004 14 H 3.855161 3.341371 2.161289 3.395972 4.937692 15 H 3.439117 3.260101 2.106782 2.940755 4.473246 16 C 2.509415 1.512769 2.560932 2.913267 3.482698 17 H 3.392691 2.158493 3.332698 3.849694 4.297812 18 H 2.955829 2.106720 3.274690 3.457979 3.808672 19 C 4.271026 3.845269 2.911786 3.874912 5.130578 20 C 3.878985 2.928825 3.837366 4.267277 4.544343 21 O 4.561275 3.723472 3.714206 4.558516 5.401085 22 O 4.552838 3.411581 4.881255 5.195313 5.096734 23 O 5.196426 4.884321 3.393270 4.547630 6.092725 6 7 8 9 10 6 H 0.000000 7 C 3.827474 0.000000 8 H 3.969921 1.080038 0.000000 9 C 3.343320 1.397607 2.217068 0.000000 10 H 3.034198 2.215758 2.680232 1.080212 0.000000 11 H 2.477706 3.733829 4.464988 2.663261 2.622082 12 H 4.271135 2.689787 2.647534 3.747135 4.487257 13 C 3.481056 3.292675 4.152463 2.934535 3.612987 14 H 4.300789 3.505452 4.510771 2.987152 3.735540 15 H 3.793314 4.352492 5.150744 3.960749 4.517705 16 C 3.999849 2.944379 3.617687 3.285612 4.153576 17 H 4.931568 2.982536 3.731161 3.484930 4.495872 18 H 4.493956 3.974563 4.528874 4.349231 5.159081 19 C 4.541385 2.317057 3.321019 1.480104 2.215788 20 C 5.122943 1.477195 2.216498 2.317259 3.316750 21 O 5.397296 2.329131 3.305742 2.330058 3.301830 22 O 6.086729 2.436674 2.814863 3.494632 4.463539 23 O 5.094404 3.493133 4.466644 2.437208 2.812156 11 12 13 14 15 11 H 0.000000 12 H 4.885274 0.000000 13 C 2.219445 3.540208 0.000000 14 H 2.502428 4.225956 1.093494 0.000000 15 H 2.575277 4.209651 1.097870 1.743699 0.000000 16 C 3.541091 2.218040 1.558458 2.209745 2.181836 17 H 4.216684 2.501638 2.209991 2.366313 2.910186 18 H 4.221425 2.573728 2.181752 2.898809 2.281042 19 C 3.060721 4.536059 3.021998 2.529062 4.025130 20 C 4.528574 3.076698 3.570864 3.445844 4.635310 21 O 4.138084 4.145564 3.332340 2.798163 4.356474 22 O 5.651725 3.179057 4.421912 4.317283 5.413092 23 O 3.161072 5.654880 3.525420 2.803349 4.347242 16 17 18 19 20 16 C 0.000000 17 H 1.093563 0.000000 18 H 1.097976 1.742805 0.000000 19 C 3.558276 3.417111 4.620188 0.000000 20 C 3.030163 2.525201 4.030191 2.277338 0.000000 21 O 3.327331 2.777372 4.345064 1.398792 1.401225 22 O 3.540541 2.812340 4.358124 3.414550 1.202550 23 O 4.403444 4.284356 5.389786 1.201654 3.414610 21 22 23 21 O 0.000000 22 O 2.273309 0.000000 23 O 2.271575 4.485197 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.334774 -0.707723 -0.694978 2 6 0 -1.415711 -1.369033 0.112701 3 6 0 -1.405752 1.365580 0.088005 4 6 0 -2.331208 0.695231 -0.706980 5 1 0 -2.873467 -1.251060 -1.468070 6 1 0 -2.867656 1.228237 -1.488786 7 6 0 0.417238 -0.700188 -1.114352 8 1 0 0.124891 -1.342467 -1.931967 9 6 0 0.411699 0.697406 -1.112180 10 1 0 0.131442 1.337754 -1.935750 11 1 0 -1.281141 2.440303 -0.021511 12 1 0 -1.290081 -2.444824 0.015365 13 6 0 -1.036441 0.786768 1.438585 14 1 0 -0.085545 1.196009 1.790788 15 1 0 -1.791665 1.149889 2.147879 16 6 0 -1.031025 -0.771651 1.448223 17 1 0 -0.071776 -1.170264 1.790026 18 1 0 -1.770949 -1.130891 2.175554 19 6 0 1.483644 1.138384 -0.191756 20 6 0 1.487715 -1.138947 -0.195835 21 8 0 2.033829 0.001115 0.408690 22 8 0 1.881970 -2.242377 0.074595 23 8 0 1.872155 2.242807 0.078950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1960849 0.8580311 0.6608063 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2925014644 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= 215 RedAO= T EigKep= 7.70D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000836 -0.000063 -0.000119 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679300186 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098337 -0.000267245 0.000070979 2 6 -0.000268477 -0.000514580 -0.000317400 3 6 -0.000012716 -0.000199680 0.000308448 4 6 -0.000078921 0.000630331 -0.000181170 5 1 0.000012065 -0.000011618 0.000020682 6 1 -0.000010845 -0.000037769 -0.000017964 7 6 -0.000526547 -0.000320402 0.000034408 8 1 -0.000016914 0.000030821 -0.000034598 9 6 -0.000324798 0.000138586 -0.000308791 10 1 -0.000152319 -0.000115656 0.000094508 11 1 -0.000022566 -0.000025286 -0.000057029 12 1 -0.000007002 -0.000023080 -0.000080673 13 6 -0.000108650 0.000039700 0.000059352 14 1 -0.000017173 -0.000018854 -0.000025127 15 1 0.000035216 0.000003629 0.000025515 16 6 0.000379731 0.000534387 0.000251666 17 1 0.000003476 -0.000009052 0.000054227 18 1 -0.000045721 -0.000016461 0.000033731 19 6 0.000022502 -0.000776260 0.000083793 20 6 0.000748158 -0.000241237 0.000168988 21 8 0.000591535 -0.000112788 0.000049872 22 8 -0.000366003 0.000492891 -0.000077782 23 8 0.000067634 0.000819622 -0.000155632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000819622 RMS 0.000268744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000835164 RMS 0.000130418 Search for a saddle point. Step number 44 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 13 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05701 0.00093 0.00266 0.00376 0.00953 Eigenvalues --- 0.01129 0.01207 0.01433 0.01831 0.02345 Eigenvalues --- 0.02409 0.02662 0.02918 0.03210 0.03315 Eigenvalues --- 0.03473 0.03698 0.03904 0.04033 0.04113 Eigenvalues --- 0.04114 0.04345 0.04597 0.04909 0.05960 Eigenvalues --- 0.06101 0.06484 0.06743 0.07725 0.08370 Eigenvalues --- 0.09192 0.09935 0.10453 0.10695 0.11235 Eigenvalues --- 0.12633 0.14111 0.17742 0.18513 0.19262 Eigenvalues --- 0.20653 0.22463 0.23198 0.24779 0.25508 Eigenvalues --- 0.27439 0.31544 0.33293 0.38456 0.38941 Eigenvalues --- 0.39079 0.39092 0.39130 0.39241 0.39341 Eigenvalues --- 0.39479 0.39625 0.39831 0.41054 0.45454 Eigenvalues --- 0.63035 0.66534 0.69225 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.58807 0.57609 0.15801 0.14401 0.13425 D6 D3 D20 D72 D33 1 -0.12335 -0.11961 0.11876 -0.11310 0.11211 RFO step: Lambda0=6.277236377D-07 Lambda=-2.31980662D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00784098 RMS(Int)= 0.00003531 Iteration 2 RMS(Cart)= 0.00003967 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62825 -0.00001 0.00000 0.00140 0.00141 2.62966 R2 2.65130 0.00037 0.00000 0.00061 0.00064 2.65195 R3 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R4 4.35569 -0.00002 0.00000 -0.03091 -0.03091 4.32478 R5 2.05501 0.00001 0.00000 0.00001 0.00001 2.05503 R6 2.85872 0.00062 0.00000 0.00284 0.00284 2.86155 R7 2.63062 -0.00019 0.00000 -0.00136 -0.00135 2.62927 R8 4.30511 0.00019 0.00000 0.02823 0.02823 4.33334 R9 2.05498 0.00000 0.00000 0.00001 0.00001 2.05499 R10 2.86309 0.00003 0.00000 -0.00110 -0.00111 2.86199 R11 2.05546 0.00001 0.00000 0.00000 0.00000 2.05546 R12 2.04098 -0.00001 0.00000 0.00025 0.00025 2.04122 R13 2.64109 0.00012 0.00000 0.00046 0.00046 2.64156 R14 2.79149 0.00059 0.00000 0.00391 0.00391 2.79540 R15 2.04131 0.00004 0.00000 -0.00025 -0.00025 2.04106 R16 2.79699 0.00039 0.00000 -0.00190 -0.00190 2.79510 R17 2.06640 -0.00001 0.00000 0.00008 0.00008 2.06649 R18 2.07467 0.00001 0.00000 0.00014 0.00014 2.07481 R19 2.94506 -0.00002 0.00000 -0.00017 -0.00019 2.94487 R20 2.06653 -0.00001 0.00000 -0.00009 -0.00009 2.06644 R21 2.07487 0.00004 0.00000 -0.00011 -0.00011 2.07476 R22 2.64333 0.00034 0.00000 0.00279 0.00278 2.64611 R23 2.27080 0.00084 0.00000 0.00063 0.00063 2.27143 R24 2.64793 0.00000 0.00000 -0.00227 -0.00228 2.64566 R25 2.27249 -0.00062 0.00000 -0.00049 -0.00049 2.27200 A1 2.07003 -0.00001 0.00000 -0.00059 -0.00059 2.06944 A2 2.09730 -0.00002 0.00000 0.00029 0.00029 2.09759 A3 2.08827 0.00003 0.00000 -0.00005 -0.00004 2.08823 A4 1.64924 -0.00004 0.00000 0.00640 0.00640 1.65564 A5 2.08833 0.00003 0.00000 -0.00049 -0.00050 2.08784 A6 2.08628 -0.00008 0.00000 -0.00376 -0.00381 2.08247 A7 1.71888 -0.00004 0.00000 -0.00168 -0.00168 1.71721 A8 1.72458 0.00009 0.00000 0.00625 0.00627 1.73084 A9 2.02672 0.00005 0.00000 -0.00047 -0.00049 2.02623 A10 1.65918 -0.00009 0.00000 -0.00585 -0.00585 1.65333 A11 2.08815 -0.00007 0.00000 0.00039 0.00038 2.08853 A12 2.07963 0.00010 0.00000 0.00356 0.00352 2.08315 A13 1.71670 -0.00001 0.00000 0.00023 0.00024 1.71694 A14 1.73464 0.00010 0.00000 -0.00483 -0.00482 1.72982 A15 2.02573 -0.00003 0.00000 0.00073 0.00071 2.02645 A16 2.06956 -0.00002 0.00000 0.00011 0.00011 2.06966 A17 2.08852 -0.00003 0.00000 -0.00018 -0.00018 2.08835 A18 2.09715 0.00005 0.00000 0.00015 0.00015 2.09730 A19 1.58599 -0.00003 0.00000 0.00325 0.00327 1.58926 A20 1.86105 0.00001 0.00000 0.00698 0.00696 1.86801 A21 1.73054 0.00005 0.00000 0.00357 0.00358 1.73413 A22 2.20779 0.00001 0.00000 -0.00229 -0.00235 2.20544 A23 2.08316 0.00005 0.00000 -0.00264 -0.00268 2.08047 A24 1.87436 -0.00007 0.00000 -0.00217 -0.00218 1.87218 A25 1.87263 0.00000 0.00000 -0.00694 -0.00696 1.86567 A26 1.59161 -0.00004 0.00000 -0.00391 -0.00390 1.58771 A27 1.73430 0.00007 0.00000 -0.00220 -0.00219 1.73211 A28 2.20512 -0.00001 0.00000 0.00129 0.00122 2.20634 A29 1.87133 -0.00011 0.00000 0.00173 0.00173 1.87306 A30 2.07762 0.00011 0.00000 0.00420 0.00416 2.08179 A31 1.93490 -0.00001 0.00000 -0.00096 -0.00095 1.93395 A32 1.85655 -0.00001 0.00000 0.00118 0.00119 1.85774 A33 1.96967 0.00006 0.00000 0.00000 -0.00003 1.96965 A34 1.84037 0.00001 0.00000 -0.00069 -0.00069 1.83967 A35 1.94897 -0.00005 0.00000 0.00036 0.00037 1.94934 A36 1.90619 0.00001 0.00000 0.00012 0.00013 1.90631 A37 1.96984 -0.00008 0.00000 -0.00024 -0.00027 1.96957 A38 1.93377 0.00002 0.00000 0.00031 0.00032 1.93409 A39 1.85901 0.00002 0.00000 -0.00118 -0.00117 1.85784 A40 1.94925 0.00003 0.00000 -0.00025 -0.00025 1.94900 A41 1.90597 0.00003 0.00000 0.00038 0.00039 1.90636 A42 1.83881 -0.00002 0.00000 0.00104 0.00103 1.83985 A43 1.88554 0.00021 0.00000 -0.00009 -0.00008 1.88545 A44 2.27585 -0.00013 0.00000 0.00128 0.00128 2.27713 A45 2.12161 -0.00008 0.00000 -0.00120 -0.00120 2.12041 A46 1.88497 0.00019 0.00000 0.00100 0.00101 1.88598 A47 2.27832 -0.00005 0.00000 -0.00187 -0.00187 2.27645 A48 2.11971 -0.00014 0.00000 0.00085 0.00085 2.12056 A49 1.89971 -0.00022 0.00000 -0.00035 -0.00035 1.89935 D1 -1.17894 -0.00004 0.00000 -0.00340 -0.00340 -1.18234 D2 -2.96648 0.00002 0.00000 -0.00518 -0.00518 -2.97167 D3 0.61483 0.00001 0.00000 0.00695 0.00693 0.62176 D4 1.71169 -0.00005 0.00000 -0.00492 -0.00492 1.70678 D5 -0.07585 0.00002 0.00000 -0.00670 -0.00670 -0.08255 D6 -2.77772 0.00001 0.00000 0.00542 0.00541 -2.77231 D7 0.00242 -0.00004 0.00000 -0.00263 -0.00263 -0.00021 D8 2.89269 -0.00004 0.00000 -0.00227 -0.00227 2.89042 D9 -2.88954 -0.00003 0.00000 -0.00117 -0.00117 -2.89071 D10 0.00072 -0.00002 0.00000 -0.00080 -0.00081 -0.00008 D11 -1.22601 -0.00001 0.00000 -0.00837 -0.00837 -1.23438 D12 1.02038 -0.00001 0.00000 -0.00774 -0.00776 1.01262 D13 2.96386 -0.00007 0.00000 -0.00670 -0.00669 2.95717 D14 0.88403 0.00000 0.00000 -0.00776 -0.00777 0.87626 D15 3.13042 0.00000 0.00000 -0.00713 -0.00715 3.12326 D16 -1.20928 -0.00005 0.00000 -0.00609 -0.00609 -1.21537 D17 2.94821 0.00007 0.00000 -0.00711 -0.00713 2.94108 D18 -1.08859 0.00007 0.00000 -0.00648 -0.00651 -1.09511 D19 0.85489 0.00001 0.00000 -0.00544 -0.00545 0.84945 D20 -0.57473 -0.00001 0.00000 -0.01506 -0.01505 -0.58978 D21 -2.77545 0.00000 0.00000 -0.01478 -0.01477 -2.79022 D22 1.51661 0.00000 0.00000 -0.01551 -0.01550 1.50111 D23 1.17600 -0.00004 0.00000 -0.00472 -0.00474 1.17126 D24 -1.02472 -0.00002 0.00000 -0.00444 -0.00446 -1.02917 D25 -3.01584 -0.00002 0.00000 -0.00517 -0.00519 -3.02103 D26 2.99154 -0.00002 0.00000 -0.00338 -0.00339 2.98815 D27 0.79082 -0.00001 0.00000 -0.00311 -0.00311 0.78771 D28 -1.20031 -0.00001 0.00000 -0.00383 -0.00384 -1.20415 D29 1.18524 0.00004 0.00000 -0.00357 -0.00357 1.18167 D30 -1.70375 0.00005 0.00000 -0.00388 -0.00389 -1.70764 D31 2.97617 -0.00004 0.00000 -0.00673 -0.00673 2.96944 D32 0.08719 -0.00003 0.00000 -0.00705 -0.00705 0.08014 D33 -0.62477 -0.00005 0.00000 0.00475 0.00476 -0.62001 D34 2.76943 -0.00004 0.00000 0.00444 0.00444 2.77387 D35 -1.00975 -0.00010 0.00000 -0.00810 -0.00808 -1.01782 D36 1.23915 -0.00012 0.00000 -0.01026 -0.01024 1.22890 D37 -2.95482 -0.00001 0.00000 -0.00702 -0.00703 -2.96185 D38 -3.12140 -0.00001 0.00000 -0.00723 -0.00721 -3.12861 D39 -0.87251 -0.00003 0.00000 -0.00939 -0.00938 -0.88189 D40 1.21670 0.00008 0.00000 -0.00616 -0.00616 1.21054 D41 1.09665 0.00000 0.00000 -0.00682 -0.00679 1.08986 D42 -2.93764 -0.00002 0.00000 -0.00898 -0.00896 -2.94660 D43 -0.84843 0.00009 0.00000 -0.00575 -0.00575 -0.85417 D44 2.79957 0.00002 0.00000 -0.01324 -0.01325 2.78632 D45 -1.49145 0.00002 0.00000 -0.01387 -0.01388 -1.50533 D46 0.59844 0.00005 0.00000 -0.01295 -0.01296 0.58548 D47 1.03285 0.00003 0.00000 -0.00443 -0.00442 1.02843 D48 3.02502 0.00003 0.00000 -0.00507 -0.00505 3.01996 D49 -1.16828 0.00007 0.00000 -0.00415 -0.00413 -1.17241 D50 -0.78538 0.00000 0.00000 -0.00227 -0.00227 -0.78765 D51 1.20678 0.00000 0.00000 -0.00291 -0.00291 1.20388 D52 -2.98651 0.00003 0.00000 -0.00199 -0.00198 -2.98849 D53 -0.00574 0.00002 0.00000 0.00861 0.00861 0.00286 D54 -1.83557 0.00008 0.00000 0.01906 0.01907 -1.81649 D55 1.84362 0.00006 0.00000 0.00399 0.00400 1.84762 D56 1.80816 -0.00001 0.00000 0.01766 0.01764 1.82580 D57 -0.02167 0.00004 0.00000 0.02811 0.02811 0.00644 D58 -2.62566 0.00003 0.00000 0.01304 0.01303 -2.61263 D59 -1.84737 -0.00001 0.00000 0.00262 0.00262 -1.84475 D60 2.60599 0.00005 0.00000 0.01307 0.01308 2.61907 D61 0.00200 0.00003 0.00000 -0.00200 -0.00200 0.00000 D62 -1.85936 -0.00003 0.00000 -0.00709 -0.00707 -1.86643 D63 1.26112 -0.00001 0.00000 -0.00789 -0.00788 1.25325 D64 2.74454 -0.00003 0.00000 -0.01238 -0.01238 2.73217 D65 -0.41816 -0.00001 0.00000 -0.01318 -0.01318 -0.43134 D66 0.07355 -0.00003 0.00000 0.00128 0.00127 0.07482 D67 -3.08915 -0.00001 0.00000 0.00048 0.00047 -3.08868 D68 1.86907 -0.00002 0.00000 -0.00569 -0.00570 1.86337 D69 -1.25159 0.00001 0.00000 -0.00544 -0.00545 -1.25704 D70 -0.07703 -0.00002 0.00000 0.00223 0.00224 -0.07480 D71 3.08549 0.00000 0.00000 0.00247 0.00248 3.08798 D72 -2.72733 0.00000 0.00000 -0.01056 -0.01057 -2.73790 D73 0.43519 0.00003 0.00000 -0.01031 -0.01032 0.42487 D74 -0.01494 0.00002 0.00000 0.01758 0.01758 0.00264 D75 2.17746 0.00000 0.00000 0.01760 0.01760 2.19505 D76 -2.07903 0.00002 0.00000 0.01896 0.01896 -2.06007 D77 -2.20850 0.00003 0.00000 0.01858 0.01859 -2.18991 D78 -0.01610 0.00001 0.00000 0.01860 0.01860 0.00250 D79 2.01059 0.00003 0.00000 0.01996 0.01997 2.03056 D80 2.04611 0.00005 0.00000 0.01914 0.01914 2.06525 D81 -2.04468 0.00003 0.00000 0.01916 0.01916 -2.02552 D82 -0.01798 0.00005 0.00000 0.02052 0.02052 0.00254 D83 0.12437 -0.00001 0.00000 -0.00144 -0.00145 0.12292 D84 -3.03593 -0.00003 0.00000 -0.00163 -0.00164 -3.03757 D85 -0.12314 0.00003 0.00000 0.00018 0.00018 -0.12296 D86 3.03726 0.00001 0.00000 0.00093 0.00094 3.03820 Item Value Threshold Converged? Maximum Force 0.000835 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.030736 0.001800 NO RMS Displacement 0.007842 0.001200 NO Predicted change in Energy=-1.141445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612882 -1.179473 0.653572 2 6 0 0.743400 -1.433414 0.833687 3 6 0 -0.041221 1.115597 0.230001 4 6 0 -1.015378 0.128704 0.343635 5 1 0 -1.310264 -2.003195 0.518587 6 1 0 -2.021340 0.308180 -0.029086 7 6 0 1.301864 -1.065938 -1.355071 8 1 0 0.808102 -1.978586 -1.655130 9 6 0 0.898935 0.235635 -1.667393 10 1 0 0.033171 0.516689 -2.248803 11 1 0 -0.308756 2.093024 -0.164483 12 1 0 1.091728 -2.460294 0.916041 13 6 0 1.168995 1.072456 1.139517 14 1 0 1.991353 1.658524 0.719903 15 1 0 0.882186 1.592041 2.063232 16 6 0 1.614806 -0.380217 1.485177 17 1 0 2.669049 -0.546498 1.247067 18 1 0 1.532376 -0.535485 2.568928 19 6 0 2.118648 1.069432 -1.736838 20 6 0 2.775584 -1.050822 -1.228018 21 8 0 3.209777 0.272691 -1.368903 22 8 0 3.549392 -1.946898 -1.018787 23 8 0 2.255720 2.229141 -2.021553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391556 0.000000 3 C 2.402823 2.734506 0.000000 4 C 1.403350 2.402845 1.391349 0.000000 5 H 1.087695 2.154408 3.379441 2.159297 0.000000 6 H 2.159372 3.379543 2.154047 1.087701 2.479522 7 C 2.777371 2.288576 3.012544 3.111652 3.348471 8 H 2.826284 2.548648 3.721429 3.429404 3.035313 9 C 3.110467 3.010866 2.293104 2.778536 3.830331 10 H 3.423176 3.716056 2.551214 2.823247 3.976567 11 H 3.386878 3.813022 1.087454 2.148499 4.271840 12 H 2.148276 1.087473 3.813295 3.386806 2.477191 13 C 2.912458 2.560087 1.514498 2.509099 3.998989 14 H 3.852359 3.336227 2.160123 3.394459 4.934510 15 H 3.450168 3.268703 2.107230 2.949426 4.485364 16 C 2.508580 1.514269 2.560342 2.912041 3.482010 17 H 3.394698 2.160007 3.338045 3.853192 4.299720 18 H 2.947108 2.107089 3.266934 3.447336 3.799826 19 C 4.269999 3.842283 2.921578 3.877557 5.126931 20 C 3.877968 2.920064 3.841038 4.269984 4.544426 21 O 4.562007 3.720915 3.719673 4.561299 5.401208 22 O 4.550852 3.401311 4.881685 5.196291 5.097347 23 O 5.196521 4.884037 3.403735 4.550388 6.089436 6 7 8 9 10 6 H 0.000000 7 C 3.832769 0.000000 8 H 3.984853 1.080168 0.000000 9 C 3.349227 1.397852 2.216118 0.000000 10 H 3.031771 2.216540 2.679434 1.080082 0.000000 11 H 2.477286 3.740406 4.477433 2.677153 2.635552 12 H 4.271874 2.673263 2.631237 3.738895 4.472048 13 C 3.482526 3.288366 4.153210 2.941419 3.616585 14 H 4.299548 3.493366 4.502159 2.986164 3.735168 15 H 3.802178 4.350376 5.155684 3.969594 4.524473 16 C 3.998555 2.938563 3.614842 3.290964 4.153146 17 H 4.935463 2.984985 3.733196 3.498445 4.505478 18 H 4.482225 3.966394 4.522143 4.352274 5.154146 19 C 4.542623 2.317906 3.318828 1.479101 2.217396 20 C 5.127846 1.479264 2.216791 2.317290 3.319627 21 O 5.400088 2.330719 3.304273 2.330334 3.305236 22 O 6.090808 2.437326 2.814358 3.494147 4.466096 23 O 5.094434 3.494508 4.464844 2.437286 2.814935 11 12 13 14 15 11 H 0.000000 12 H 4.884833 0.000000 13 C 2.219397 3.540654 0.000000 14 H 2.502285 4.220481 1.093538 0.000000 15 H 2.575275 4.216796 1.097942 1.743331 0.000000 16 C 3.540958 2.219065 1.558360 2.209954 2.181898 17 H 4.222188 2.502027 2.209692 2.366283 2.903851 18 H 4.215490 2.575092 2.181910 2.905723 2.281412 19 C 3.067952 4.533354 3.029070 2.529587 4.030197 20 C 4.530786 3.069035 3.562956 3.427823 4.626230 21 O 4.140569 4.144432 3.331154 2.787149 4.351771 22 O 5.651204 3.169740 4.409202 4.295300 5.397862 23 O 3.169191 5.654657 3.537126 2.812663 4.356370 16 17 18 19 20 16 C 0.000000 17 H 1.093515 0.000000 18 H 1.097916 1.743406 0.000000 19 C 3.568854 3.437711 4.632396 0.000000 20 C 3.026309 2.528189 4.028391 2.277265 0.000000 21 O 3.334066 2.794057 4.355839 1.400262 1.400021 22 O 3.530857 2.805391 4.351108 3.414802 1.202293 23 O 4.417768 4.308003 5.407301 1.201989 3.414398 21 22 23 21 O 0.000000 22 O 2.272553 0.000000 23 O 2.272416 4.485357 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.334097 -0.696374 -0.703646 2 6 0 -1.412213 -1.365774 0.095392 3 6 0 -1.409147 1.368714 0.104708 4 6 0 -2.332309 0.706967 -0.698855 5 1 0 -2.872137 -1.231061 -1.483199 6 1 0 -2.868882 1.248444 -1.474732 7 6 0 0.412899 -0.698190 -1.113275 8 1 0 0.127388 -1.337892 -1.935484 9 6 0 0.415201 0.699660 -1.112852 10 1 0 0.126729 1.341540 -1.932212 11 1 0 -1.281081 2.443896 0.004026 12 1 0 -1.288743 -2.440906 -0.011597 13 6 0 -1.032745 0.775461 1.446377 14 1 0 -0.076418 1.176195 1.793761 15 1 0 -1.779043 1.136557 2.166187 16 6 0 -1.036543 -0.782887 1.441544 17 1 0 -0.082943 -1.190074 1.788850 18 1 0 -1.786394 -1.144825 2.157185 19 6 0 1.487973 1.137920 -0.193706 20 6 0 1.484635 -1.139343 -0.194043 21 8 0 2.035530 -0.001754 0.408007 22 8 0 1.873651 -2.244223 0.076912 23 8 0 1.880770 2.241129 0.077251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959592 0.8576438 0.6605942 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1834183395 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002250 0.000029 0.000997 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310091 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104226 -0.000075859 0.000009927 2 6 -0.000152385 -0.000124304 0.000000868 3 6 0.000032135 -0.000039794 0.000019134 4 6 -0.000004891 0.000124023 -0.000056121 5 1 0.000005490 -0.000006203 0.000002833 6 1 -0.000005398 -0.000006108 0.000003736 7 6 -0.000167717 -0.000076877 -0.000142476 8 1 -0.000046606 0.000015527 0.000056799 9 6 -0.000154660 0.000053861 0.000047086 10 1 0.000017599 -0.000020512 -0.000049326 11 1 -0.000025555 -0.000009455 -0.000014420 12 1 0.000007933 -0.000001024 -0.000042160 13 6 -0.000025972 0.000031703 -0.000002878 14 1 0.000004272 -0.000007898 0.000014202 15 1 -0.000004093 -0.000010243 0.000009094 16 6 0.000101313 0.000122999 0.000054188 17 1 0.000000581 -0.000011284 0.000013478 18 1 -0.000017660 0.000012096 0.000011657 19 6 -0.000019143 -0.000275848 0.000068802 20 6 0.000301579 -0.000110288 0.000087730 21 8 0.000167590 -0.000018438 -0.000002512 22 8 -0.000140704 0.000180679 -0.000055720 23 8 0.000022064 0.000253248 -0.000033924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301579 RMS 0.000088891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254180 RMS 0.000040341 Search for a saddle point. Step number 45 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 14 18 24 25 27 28 29 31 32 34 36 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05674 0.00110 0.00171 0.00457 0.00953 Eigenvalues --- 0.01130 0.01223 0.01428 0.01818 0.02342 Eigenvalues --- 0.02407 0.02664 0.02927 0.03209 0.03305 Eigenvalues --- 0.03476 0.03700 0.03887 0.04033 0.04106 Eigenvalues --- 0.04111 0.04345 0.04595 0.04920 0.05938 Eigenvalues --- 0.06099 0.06497 0.06752 0.07724 0.08401 Eigenvalues --- 0.09201 0.09948 0.10468 0.10697 0.11279 Eigenvalues --- 0.12641 0.14127 0.17846 0.18563 0.19283 Eigenvalues --- 0.20671 0.22624 0.23226 0.24810 0.25618 Eigenvalues --- 0.27523 0.31516 0.33220 0.38456 0.38940 Eigenvalues --- 0.39079 0.39092 0.39130 0.39241 0.39341 Eigenvalues --- 0.39480 0.39626 0.39830 0.41044 0.45448 Eigenvalues --- 0.63049 0.66996 0.69222 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.58468 0.57775 0.15692 0.14652 0.13496 D6 D3 D20 D72 D33 1 -0.12289 -0.12034 0.11894 -0.11488 0.11209 RFO step: Lambda0=2.100942347D-08 Lambda=-2.29346532D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180517 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62966 -0.00008 0.00000 -0.00039 -0.00039 2.62927 R2 2.65195 0.00009 0.00000 0.00038 0.00038 2.65233 R3 2.05545 0.00000 0.00000 0.00001 0.00001 2.05545 R4 4.32478 0.00002 0.00000 0.00712 0.00712 4.33190 R5 2.05503 0.00000 0.00000 -0.00002 -0.00002 2.05500 R6 2.86155 0.00015 0.00000 0.00054 0.00054 2.86209 R7 2.62927 -0.00004 0.00000 0.00022 0.00022 2.62949 R8 4.33334 0.00000 0.00000 -0.00778 -0.00778 4.32556 R9 2.05499 0.00000 0.00000 0.00001 0.00001 2.05500 R10 2.86199 0.00001 0.00000 0.00017 0.00017 2.86216 R11 2.05546 0.00000 0.00000 -0.00001 -0.00001 2.05545 R12 2.04122 -0.00001 0.00000 -0.00012 -0.00012 2.04110 R13 2.64156 0.00001 0.00000 0.00018 0.00018 2.64174 R14 2.79540 0.00021 0.00000 0.00085 0.00085 2.79626 R15 2.04106 0.00001 0.00000 0.00011 0.00011 2.04117 R16 2.79510 0.00008 0.00000 0.00084 0.00084 2.79594 R17 2.06649 0.00000 0.00000 -0.00004 -0.00004 2.06644 R18 2.07481 0.00000 0.00000 -0.00003 -0.00003 2.07478 R19 2.94487 0.00000 0.00000 0.00008 0.00008 2.94495 R20 2.06644 0.00000 0.00000 -0.00001 -0.00001 2.06643 R21 2.07476 0.00001 0.00000 0.00005 0.00005 2.07481 R22 2.64611 0.00009 0.00000 -0.00010 -0.00010 2.64601 R23 2.27143 0.00025 0.00000 0.00050 0.00050 2.27193 R24 2.64566 0.00000 0.00000 0.00048 0.00048 2.64614 R25 2.27200 -0.00024 0.00000 -0.00051 -0.00051 2.27149 A1 2.06944 0.00001 0.00000 0.00025 0.00025 2.06969 A2 2.09759 -0.00001 0.00000 -0.00021 -0.00021 2.09738 A3 2.08823 0.00000 0.00000 0.00006 0.00006 2.08829 A4 1.65564 -0.00003 0.00000 -0.00159 -0.00159 1.65406 A5 2.08784 0.00001 0.00000 0.00009 0.00009 2.08793 A6 2.08247 -0.00001 0.00000 0.00074 0.00074 2.08321 A7 1.71721 -0.00001 0.00000 -0.00031 -0.00031 1.71690 A8 1.73084 0.00003 0.00000 -0.00134 -0.00134 1.72951 A9 2.02623 0.00001 0.00000 0.00059 0.00059 2.02682 A10 1.65333 -0.00003 0.00000 0.00078 0.00078 1.65411 A11 2.08853 -0.00001 0.00000 -0.00033 -0.00033 2.08821 A12 2.08315 0.00001 0.00000 -0.00086 -0.00087 2.08229 A13 1.71694 0.00000 0.00000 -0.00066 -0.00066 1.71628 A14 1.72982 0.00004 0.00000 0.00252 0.00252 1.73234 A15 2.02645 0.00000 0.00000 0.00004 0.00004 2.02648 A16 2.06966 0.00000 0.00000 -0.00029 -0.00029 2.06937 A17 2.08835 -0.00001 0.00000 -0.00011 -0.00011 2.08823 A18 2.09730 0.00001 0.00000 0.00037 0.00037 2.09767 A19 1.58926 -0.00002 0.00000 -0.00166 -0.00166 1.58760 A20 1.86801 0.00000 0.00000 -0.00175 -0.00175 1.86625 A21 1.73413 0.00001 0.00000 -0.00016 -0.00016 1.73397 A22 2.20544 0.00001 0.00000 0.00080 0.00079 2.20623 A23 2.08047 0.00002 0.00000 0.00090 0.00090 2.08137 A24 1.87218 -0.00002 0.00000 0.00028 0.00028 1.87246 A25 1.86567 0.00001 0.00000 0.00181 0.00181 1.86748 A26 1.58771 0.00000 0.00000 0.00188 0.00188 1.58959 A27 1.73211 0.00001 0.00000 -0.00026 -0.00026 1.73185 A28 2.20634 0.00000 0.00000 -0.00061 -0.00062 2.20573 A29 1.87306 -0.00003 0.00000 -0.00062 -0.00062 1.87244 A30 2.08179 0.00002 0.00000 -0.00067 -0.00067 2.08112 A31 1.93395 0.00001 0.00000 0.00044 0.00044 1.93438 A32 1.85774 0.00000 0.00000 -0.00042 -0.00042 1.85732 A33 1.96965 0.00001 0.00000 0.00018 0.00018 1.96982 A34 1.83967 0.00000 0.00000 0.00024 0.00024 1.83991 A35 1.94934 -0.00002 0.00000 -0.00016 -0.00016 1.94918 A36 1.90631 0.00000 0.00000 -0.00030 -0.00030 1.90602 A37 1.96957 -0.00002 0.00000 -0.00023 -0.00023 1.96934 A38 1.93409 0.00001 0.00000 -0.00013 -0.00013 1.93396 A39 1.85784 0.00001 0.00000 0.00018 0.00019 1.85803 A40 1.94900 0.00001 0.00000 0.00048 0.00048 1.94948 A41 1.90636 0.00000 0.00000 -0.00032 -0.00032 1.90604 A42 1.83985 0.00000 0.00000 0.00002 0.00002 1.83986 A43 1.88545 0.00008 0.00000 0.00077 0.00077 1.88622 A44 2.27713 -0.00005 0.00000 -0.00078 -0.00078 2.27636 A45 2.12041 -0.00003 0.00000 0.00000 0.00000 2.12041 A46 1.88598 0.00004 0.00000 0.00007 0.00007 1.88605 A47 2.27645 -0.00001 0.00000 0.00021 0.00021 2.27666 A48 2.12056 -0.00003 0.00000 -0.00027 -0.00027 2.12028 A49 1.89935 -0.00007 0.00000 -0.00034 -0.00034 1.89901 D1 -1.18234 -0.00001 0.00000 0.00103 0.00103 -1.18131 D2 -2.97167 0.00001 0.00000 0.00232 0.00232 -2.96934 D3 0.62176 0.00000 0.00000 -0.00132 -0.00132 0.62045 D4 1.70678 -0.00001 0.00000 0.00148 0.00148 1.70825 D5 -0.08255 0.00002 0.00000 0.00277 0.00277 -0.07978 D6 -2.77231 0.00000 0.00000 -0.00087 -0.00087 -2.77318 D7 -0.00021 -0.00001 0.00000 0.00039 0.00039 0.00017 D8 2.89042 0.00000 0.00000 0.00030 0.00030 2.89072 D9 -2.89071 0.00000 0.00000 -0.00002 -0.00002 -2.89073 D10 -0.00008 0.00000 0.00000 -0.00010 -0.00010 -0.00018 D11 -1.23438 0.00001 0.00000 0.00086 0.00086 -1.23352 D12 1.01262 0.00001 0.00000 0.00057 0.00057 1.01319 D13 2.95717 -0.00001 0.00000 0.00029 0.00029 2.95747 D14 0.87626 0.00001 0.00000 0.00054 0.00054 0.87680 D15 3.12326 0.00001 0.00000 0.00025 0.00025 3.12351 D16 -1.21537 -0.00002 0.00000 -0.00002 -0.00002 -1.21539 D17 2.94108 0.00002 0.00000 0.00074 0.00074 2.94182 D18 -1.09511 0.00002 0.00000 0.00045 0.00045 -1.09466 D19 0.84945 0.00000 0.00000 0.00017 0.00017 0.84962 D20 -0.58978 0.00000 0.00000 0.00387 0.00387 -0.58592 D21 -2.79022 0.00000 0.00000 0.00351 0.00352 -2.78670 D22 1.50111 0.00000 0.00000 0.00346 0.00346 1.50457 D23 1.17126 -0.00002 0.00000 0.00139 0.00139 1.17265 D24 -1.02917 -0.00002 0.00000 0.00104 0.00104 -1.02813 D25 -3.02103 -0.00003 0.00000 0.00098 0.00098 -3.02005 D26 2.98815 -0.00001 0.00000 0.00048 0.00048 2.98862 D27 0.78771 -0.00001 0.00000 0.00013 0.00013 0.78784 D28 -1.20415 -0.00002 0.00000 0.00007 0.00007 -1.20408 D29 1.18167 0.00002 0.00000 0.00149 0.00149 1.18316 D30 -1.70764 0.00002 0.00000 0.00164 0.00164 -1.70599 D31 2.96944 -0.00001 0.00000 0.00112 0.00112 2.97056 D32 0.08014 -0.00001 0.00000 0.00128 0.00128 0.08141 D33 -0.62001 -0.00001 0.00000 -0.00174 -0.00174 -0.62174 D34 2.77387 -0.00002 0.00000 -0.00158 -0.00158 2.77229 D35 -1.01782 -0.00001 0.00000 0.00020 0.00020 -1.01762 D36 1.22890 -0.00001 0.00000 0.00078 0.00078 1.22969 D37 -2.96185 0.00001 0.00000 0.00044 0.00044 -2.96141 D38 -3.12861 0.00001 0.00000 0.00049 0.00049 -3.12812 D39 -0.88189 0.00001 0.00000 0.00107 0.00107 -0.88082 D40 1.21054 0.00003 0.00000 0.00073 0.00073 1.21127 D41 1.08986 0.00000 0.00000 -0.00002 -0.00002 1.08984 D42 -2.94660 0.00000 0.00000 0.00056 0.00056 -2.94604 D43 -0.85417 0.00002 0.00000 0.00022 0.00022 -0.85395 D44 2.78632 0.00000 0.00000 0.00452 0.00452 2.79084 D45 -1.50533 0.00001 0.00000 0.00479 0.00479 -1.50054 D46 0.58548 0.00001 0.00000 0.00425 0.00425 0.58974 D47 1.02843 0.00001 0.00000 0.00232 0.00232 1.03075 D48 3.01996 0.00002 0.00000 0.00258 0.00259 3.02255 D49 -1.17241 0.00002 0.00000 0.00205 0.00205 -1.17036 D50 -0.78765 -0.00001 0.00000 0.00169 0.00169 -0.78597 D51 1.20388 0.00000 0.00000 0.00195 0.00195 1.20583 D52 -2.98849 0.00000 0.00000 0.00142 0.00142 -2.98708 D53 0.00286 0.00000 0.00000 -0.00056 -0.00056 0.00230 D54 -1.81649 -0.00001 0.00000 -0.00428 -0.00428 -1.82078 D55 1.84762 0.00000 0.00000 -0.00036 -0.00036 1.84726 D56 1.82580 -0.00002 0.00000 -0.00385 -0.00385 1.82194 D57 0.00644 -0.00003 0.00000 -0.00758 -0.00758 -0.00114 D58 -2.61263 -0.00002 0.00000 -0.00365 -0.00365 -2.61629 D59 -1.84475 0.00000 0.00000 0.00022 0.00022 -1.84453 D60 2.61907 -0.00001 0.00000 -0.00350 -0.00350 2.61557 D61 0.00000 0.00000 0.00000 0.00042 0.00042 0.00042 D62 -1.86643 0.00000 0.00000 0.00086 0.00086 -1.86558 D63 1.25325 0.00001 0.00000 0.00135 0.00135 1.25460 D64 2.73217 0.00001 0.00000 0.00268 0.00268 2.73485 D65 -0.43134 0.00002 0.00000 0.00317 0.00317 -0.42817 D66 0.07482 0.00000 0.00000 -0.00103 -0.00103 0.07379 D67 -3.08868 0.00001 0.00000 -0.00054 -0.00054 -3.08922 D68 1.86337 0.00001 0.00000 0.00197 0.00197 1.86535 D69 -1.25704 0.00001 0.00000 0.00246 0.00246 -1.25457 D70 -0.07480 0.00000 0.00000 0.00029 0.00029 -0.07451 D71 3.08798 0.00000 0.00000 0.00078 0.00078 3.08876 D72 -2.73790 0.00002 0.00000 0.00386 0.00386 -2.73404 D73 0.42487 0.00002 0.00000 0.00436 0.00436 0.42923 D74 0.00264 0.00000 0.00000 -0.00504 -0.00504 -0.00240 D75 2.19505 0.00000 0.00000 -0.00502 -0.00502 2.19003 D76 -2.06007 0.00000 0.00000 -0.00492 -0.00492 -2.06499 D77 -2.18991 -0.00001 0.00000 -0.00564 -0.00564 -2.19555 D78 0.00250 -0.00001 0.00000 -0.00562 -0.00562 -0.00312 D79 2.03056 0.00000 0.00000 -0.00552 -0.00552 2.02504 D80 2.06525 0.00000 0.00000 -0.00566 -0.00566 2.05959 D81 -2.02552 0.00000 0.00000 -0.00564 -0.00564 -2.03116 D82 0.00254 0.00000 0.00000 -0.00553 -0.00553 -0.00300 D83 0.12292 -0.00001 0.00000 -0.00096 -0.00096 0.12196 D84 -3.03757 -0.00001 0.00000 -0.00141 -0.00141 -3.03898 D85 -0.12296 0.00001 0.00000 0.00127 0.00127 -0.12169 D86 3.03820 0.00001 0.00000 0.00082 0.00082 3.03902 Item Value Threshold Converged? Maximum Force 0.000254 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007967 0.001800 NO RMS Displacement 0.001805 0.001200 NO Predicted change in Energy=-1.136222D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612856 -1.179304 0.654532 2 6 0 0.742927 -1.433646 0.836226 3 6 0 -0.039832 1.114867 0.227566 4 6 0 -1.014774 0.128707 0.342237 5 1 0 -1.310433 -2.003033 0.520569 6 1 0 -2.020480 0.307816 -0.031339 7 6 0 1.301367 -1.066115 -1.356466 8 1 0 0.806197 -1.978587 -1.654498 9 6 0 0.898206 0.236051 -1.666431 10 1 0 0.033666 0.517331 -2.249656 11 1 0 -0.307076 2.092071 -0.167683 12 1 0 1.091006 -2.460624 0.918250 13 6 0 1.168343 1.072578 1.139981 14 1 0 1.991000 1.660379 0.723445 15 1 0 0.877970 1.590384 2.063560 16 6 0 1.615679 -0.379726 1.485400 17 1 0 2.669411 -0.546102 1.245131 18 1 0 1.535595 -0.534165 2.569474 19 6 0 2.118770 1.069435 -1.735360 20 6 0 2.775585 -1.051528 -1.229865 21 8 0 3.210305 0.272163 -1.369990 22 8 0 3.549251 -1.947686 -1.022020 23 8 0 2.255416 2.230028 -2.017778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391348 0.000000 3 C 2.402889 2.734611 0.000000 4 C 1.403552 2.403016 1.391465 0.000000 5 H 1.087699 2.154095 3.379582 2.159521 0.000000 6 H 2.159479 3.379612 2.154375 1.087696 2.479675 7 C 2.778700 2.292342 3.010757 3.110901 3.350011 8 H 2.825630 2.550425 3.718520 3.426890 3.035067 9 C 3.110210 3.012522 2.288986 2.775925 3.830738 10 H 3.425035 3.719143 2.549329 2.822793 3.979068 11 H 3.386950 3.813269 1.087459 2.148407 4.272035 12 H 2.148133 1.087461 3.813132 3.386848 2.476782 13 C 2.911924 2.560158 1.514588 2.508644 3.998423 14 H 3.853389 3.338173 2.160499 3.394999 4.935707 15 H 3.446606 3.266397 2.106977 2.946513 4.481359 16 C 2.509190 1.514554 2.560600 2.912836 3.482550 17 H 3.394558 2.160157 3.336803 3.852766 4.299627 18 H 2.949414 2.107496 3.268916 3.450271 3.802033 19 C 4.269682 3.843360 2.917996 3.875626 5.127251 20 C 3.879280 2.923430 3.839784 4.269811 4.545869 21 O 4.563113 3.723591 3.718295 4.561096 5.402573 22 O 4.552403 3.404816 4.880801 5.196435 5.098939 23 O 5.195361 4.884207 3.399017 4.547457 6.089113 6 7 8 9 10 6 H 0.000000 7 C 3.831229 0.000000 8 H 3.981506 1.080103 0.000000 9 C 3.346252 1.397946 2.216581 0.000000 10 H 3.030568 2.216338 2.679669 1.080139 0.000000 11 H 2.477480 3.738239 4.474400 2.672781 2.632588 12 H 4.271689 2.676423 2.632965 3.740295 4.474574 13 C 3.482161 3.289978 4.153297 2.940867 3.617379 14 H 4.300127 3.497912 4.505601 2.989048 3.738588 15 H 3.799289 4.351188 5.154286 3.968307 4.524171 16 C 3.999358 2.940430 3.615325 3.290590 4.154289 17 H 4.934940 2.985007 3.732482 3.496587 4.504617 18 H 4.485401 3.968732 4.523307 4.352285 5.156107 19 C 4.540610 2.317819 3.319613 1.479546 2.217426 20 C 5.127038 1.479716 2.217711 2.317973 3.319550 21 O 5.399478 2.331354 3.305534 2.331304 3.305291 22 O 6.090209 2.437623 2.815196 3.494569 4.465729 23 O 5.091574 3.494582 4.465944 2.437500 2.814831 11 12 13 14 15 11 H 0.000000 12 H 4.884764 0.000000 13 C 2.219507 3.540998 0.000000 14 H 2.502323 4.222630 1.093515 0.000000 15 H 2.575746 4.215185 1.097924 1.743457 0.000000 16 C 3.541108 2.219703 1.558400 2.209857 2.181700 17 H 4.220838 2.502720 2.210065 2.366634 2.905798 18 H 4.217176 2.575935 2.181730 2.903660 2.280818 19 C 3.064004 4.534232 3.028350 2.532046 4.030231 20 C 4.529154 3.072094 3.565281 3.432992 4.628962 21 O 4.138789 4.146758 3.333201 2.792189 4.355084 22 O 5.649848 3.173440 4.411912 4.300340 5.401341 23 O 3.163582 5.654939 3.534524 2.812244 4.354747 16 17 18 19 20 16 C 0.000000 17 H 1.093509 0.000000 18 H 1.097944 1.743435 0.000000 19 C 3.567417 3.434602 4.630682 0.000000 20 C 3.028096 2.528306 4.029915 2.277151 0.000000 21 O 3.334823 2.793024 4.355938 1.400209 1.400276 22 O 3.533321 2.806871 4.353353 3.414404 1.202023 23 O 4.415013 4.304052 5.403868 1.202252 3.414673 21 22 23 21 O 0.000000 22 O 2.272378 0.000000 23 O 2.272592 4.485403 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.334224 -0.698392 -0.702451 2 6 0 -1.413477 -1.367070 0.098138 3 6 0 -1.407485 1.367532 0.101905 4 6 0 -2.331342 0.705156 -0.700542 5 1 0 -2.872634 -1.234321 -1.480901 6 1 0 -2.867417 1.245346 -1.477652 7 6 0 0.413849 -0.698690 -1.113877 8 1 0 0.126482 -1.339236 -1.934696 9 6 0 0.413770 0.699256 -1.112959 10 1 0 0.127148 1.340433 -1.933592 11 1 0 -1.279337 2.442567 -0.000299 12 1 0 -1.289378 -2.442180 -0.008207 13 6 0 -1.034242 0.776539 1.445554 14 1 0 -0.079702 1.178998 1.795777 15 1 0 -1.783710 1.137313 2.162197 16 6 0 -1.035779 -0.781858 1.443034 17 1 0 -0.081067 -1.187625 1.788926 18 1 0 -1.783818 -1.143504 2.160759 19 6 0 1.486466 1.138276 -0.193373 20 6 0 1.486323 -1.138874 -0.194314 21 8 0 2.036441 -0.000541 0.407634 22 8 0 1.876669 -2.242996 0.076621 23 8 0 1.876926 2.242407 0.078370 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1957725 0.8576091 0.6606137 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1404297703 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000036 -0.000346 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310402 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005937 0.000071027 0.000018415 2 6 0.000012138 0.000025723 -0.000028269 3 6 -0.000054532 -0.000020677 0.000004021 4 6 0.000030692 -0.000082542 0.000048098 5 1 -0.000003100 0.000004779 -0.000015744 6 1 0.000004239 0.000005788 -0.000010720 7 6 0.000186267 0.000073737 0.000001183 8 1 -0.000003343 0.000006703 -0.000016250 9 6 0.000128984 -0.000055600 0.000030001 10 1 0.000004367 0.000012709 0.000017134 11 1 -0.000002821 0.000000869 0.000003053 12 1 0.000024089 0.000009263 0.000016521 13 6 0.000004550 -0.000003548 -0.000000083 14 1 0.000003348 -0.000004910 -0.000034509 15 1 0.000005583 0.000011542 -0.000003523 16 6 -0.000069840 -0.000029265 -0.000006140 17 1 0.000002532 0.000003441 0.000007156 18 1 -0.000002639 -0.000013165 -0.000007246 19 6 0.000084653 0.000194034 -0.000059065 20 6 -0.000288525 0.000103251 -0.000042170 21 8 -0.000164374 0.000021807 0.000000402 22 8 0.000116226 -0.000145948 0.000034889 23 8 -0.000012557 -0.000189018 0.000042847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288525 RMS 0.000069805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216077 RMS 0.000032882 Search for a saddle point. Step number 46 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 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05680 0.00063 0.00244 0.00471 0.00949 Eigenvalues --- 0.01131 0.01266 0.01425 0.01839 0.02365 Eigenvalues --- 0.02418 0.02666 0.02924 0.03200 0.03290 Eigenvalues --- 0.03479 0.03708 0.03862 0.04040 0.04104 Eigenvalues --- 0.04118 0.04346 0.04594 0.04908 0.05941 Eigenvalues --- 0.06097 0.06496 0.06755 0.07724 0.08429 Eigenvalues --- 0.09199 0.09955 0.10481 0.10699 0.11290 Eigenvalues --- 0.12652 0.14157 0.17919 0.18632 0.19368 Eigenvalues --- 0.20683 0.22724 0.23269 0.24829 0.25730 Eigenvalues --- 0.27695 0.31538 0.33189 0.38457 0.38941 Eigenvalues --- 0.39080 0.39093 0.39131 0.39242 0.39342 Eigenvalues --- 0.39481 0.39626 0.39830 0.41049 0.45470 Eigenvalues --- 0.63070 0.67359 0.69233 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.58741 0.57398 0.15524 0.14683 0.13470 D6 D3 D20 D72 D33 1 -0.12209 -0.12045 0.11906 -0.11505 0.11205 RFO step: Lambda0=1.790792861D-11 Lambda=-1.19130777D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00146630 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62927 -0.00001 0.00000 0.00009 0.00009 2.62935 R2 2.65233 -0.00007 0.00000 -0.00024 -0.00024 2.65209 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.33190 0.00000 0.00000 -0.00147 -0.00147 4.33043 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86209 -0.00006 0.00000 -0.00008 -0.00008 2.86201 R7 2.62949 -0.00001 0.00000 -0.00006 -0.00006 2.62943 R8 4.32556 0.00001 0.00000 0.00139 0.00139 4.32695 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86216 -0.00002 0.00000 -0.00007 -0.00007 2.86209 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04110 0.00000 0.00000 0.00003 0.00003 2.04112 R13 2.64174 -0.00005 0.00000 -0.00007 -0.00007 2.64166 R14 2.79626 -0.00022 0.00000 -0.00095 -0.00095 2.79531 R15 2.04117 -0.00001 0.00000 -0.00002 -0.00002 2.04115 R16 2.79594 -0.00003 0.00000 -0.00007 -0.00007 2.79586 R17 2.06644 0.00001 0.00000 0.00001 0.00001 2.06646 R18 2.07478 0.00000 0.00000 0.00001 0.00001 2.07478 R19 2.94495 -0.00001 0.00000 -0.00004 -0.00004 2.94491 R20 2.06643 0.00000 0.00000 0.00003 0.00003 2.06646 R21 2.07481 -0.00001 0.00000 -0.00001 -0.00001 2.07480 R22 2.64601 -0.00011 0.00000 -0.00030 -0.00030 2.64572 R23 2.27193 -0.00019 0.00000 -0.00026 -0.00026 2.27166 R24 2.64614 -0.00001 0.00000 -0.00006 -0.00006 2.64608 R25 2.27149 0.00019 0.00000 0.00030 0.00030 2.27179 A1 2.06969 0.00001 0.00000 -0.00008 -0.00008 2.06961 A2 2.09738 0.00000 0.00000 0.00008 0.00008 2.09746 A3 2.08829 -0.00001 0.00000 -0.00004 -0.00004 2.08825 A4 1.65406 0.00002 0.00000 0.00001 0.00001 1.65407 A5 2.08793 0.00001 0.00000 0.00026 0.00026 2.08818 A6 2.08321 0.00000 0.00000 -0.00032 -0.00032 2.08288 A7 1.71690 0.00000 0.00000 0.00003 0.00003 1.71693 A8 1.72951 -0.00002 0.00000 0.00070 0.00070 1.73020 A9 2.02682 -0.00001 0.00000 -0.00025 -0.00025 2.02657 A10 1.65411 0.00003 0.00000 0.00054 0.00054 1.65466 A11 2.08821 0.00001 0.00000 -0.00008 -0.00008 2.08812 A12 2.08229 0.00000 0.00000 0.00024 0.00024 2.08252 A13 1.71628 0.00000 0.00000 0.00043 0.00043 1.71671 A14 1.73234 -0.00003 0.00000 -0.00125 -0.00125 1.73109 A15 2.02648 0.00000 0.00000 -0.00004 -0.00004 2.02644 A16 2.06937 0.00000 0.00000 0.00014 0.00014 2.06951 A17 2.08823 0.00001 0.00000 0.00002 0.00002 2.08826 A18 2.09767 -0.00001 0.00000 -0.00016 -0.00016 2.09751 A19 1.58760 0.00001 0.00000 0.00075 0.00075 1.58836 A20 1.86625 0.00000 0.00000 0.00021 0.00021 1.86646 A21 1.73397 -0.00002 0.00000 -0.00095 -0.00095 1.73302 A22 2.20623 -0.00001 0.00000 -0.00026 -0.00026 2.20597 A23 2.08137 -0.00001 0.00000 0.00000 0.00000 2.08138 A24 1.87246 0.00002 0.00000 0.00017 0.00017 1.87263 A25 1.86748 0.00000 0.00000 -0.00020 -0.00020 1.86727 A26 1.58959 0.00000 0.00000 -0.00084 -0.00084 1.58874 A27 1.73185 0.00000 0.00000 0.00126 0.00126 1.73312 A28 2.20573 -0.00001 0.00000 -0.00008 -0.00008 2.20565 A29 1.87244 0.00002 0.00000 0.00000 0.00000 1.87244 A30 2.08112 -0.00001 0.00000 0.00007 0.00007 2.08119 A31 1.93438 -0.00001 0.00000 -0.00027 -0.00027 1.93412 A32 1.85732 0.00000 0.00000 0.00031 0.00031 1.85763 A33 1.96982 -0.00001 0.00000 -0.00025 -0.00025 1.96957 A34 1.83991 0.00000 0.00000 0.00002 0.00002 1.83993 A35 1.94918 0.00001 0.00000 0.00003 0.00003 1.94921 A36 1.90602 0.00000 0.00000 0.00021 0.00021 1.90623 A37 1.96934 0.00000 0.00000 0.00026 0.00026 1.96960 A38 1.93396 0.00000 0.00000 0.00005 0.00005 1.93401 A39 1.85803 0.00000 0.00000 -0.00020 -0.00020 1.85782 A40 1.94948 0.00000 0.00000 -0.00022 -0.00023 1.94925 A41 1.90604 0.00001 0.00000 0.00018 0.00018 1.90622 A42 1.83986 0.00000 0.00000 -0.00008 -0.00008 1.83978 A43 1.88622 -0.00008 0.00000 -0.00033 -0.00033 1.88588 A44 2.27636 0.00005 0.00000 0.00024 0.00024 2.27659 A45 2.12041 0.00003 0.00000 0.00010 0.00010 2.12051 A46 1.88605 -0.00002 0.00000 -0.00012 -0.00012 1.88593 A47 2.27666 0.00000 0.00000 0.00008 0.00008 2.27674 A48 2.12028 0.00002 0.00000 0.00004 0.00004 2.12032 A49 1.89901 0.00006 0.00000 0.00022 0.00022 1.89923 D1 -1.18131 0.00001 0.00000 -0.00048 -0.00047 -1.18178 D2 -2.96934 0.00000 0.00000 -0.00058 -0.00058 -2.96992 D3 0.62045 0.00001 0.00000 0.00027 0.00027 0.62072 D4 1.70825 0.00000 0.00000 -0.00066 -0.00065 1.70760 D5 -0.07978 -0.00001 0.00000 -0.00076 -0.00076 -0.08054 D6 -2.77318 0.00000 0.00000 0.00009 0.00009 -2.77308 D7 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D8 2.89072 -0.00001 0.00000 -0.00005 -0.00005 2.89067 D9 -2.89073 0.00001 0.00000 0.00013 0.00013 -2.89060 D10 -0.00018 0.00000 0.00000 0.00011 0.00011 -0.00007 D11 -1.23352 0.00000 0.00000 0.00208 0.00208 -1.23143 D12 1.01319 -0.00001 0.00000 0.00216 0.00216 1.01536 D13 2.95747 0.00001 0.00000 0.00204 0.00204 2.95951 D14 0.87680 0.00001 0.00000 0.00236 0.00236 0.87916 D15 3.12351 0.00001 0.00000 0.00244 0.00244 3.12595 D16 -1.21539 0.00002 0.00000 0.00231 0.00231 -1.21308 D17 2.94182 0.00000 0.00000 0.00228 0.00228 2.94410 D18 -1.09466 0.00000 0.00000 0.00236 0.00236 -1.09229 D19 0.84962 0.00001 0.00000 0.00223 0.00223 0.85186 D20 -0.58592 -0.00001 0.00000 -0.00097 -0.00098 -0.58689 D21 -2.78670 0.00000 0.00000 -0.00092 -0.00092 -2.78762 D22 1.50457 0.00000 0.00000 -0.00073 -0.00073 1.50383 D23 1.17265 0.00001 0.00000 -0.00063 -0.00063 1.17202 D24 -1.02813 0.00001 0.00000 -0.00057 -0.00057 -1.02871 D25 -3.02005 0.00002 0.00000 -0.00039 -0.00039 -3.02044 D26 2.98862 0.00000 0.00000 -0.00028 -0.00028 2.98834 D27 0.78784 0.00000 0.00000 -0.00023 -0.00023 0.78761 D28 -1.20408 0.00000 0.00000 -0.00004 -0.00004 -1.20412 D29 1.18316 -0.00002 0.00000 -0.00084 -0.00084 1.18232 D30 -1.70599 -0.00001 0.00000 -0.00085 -0.00085 -1.70684 D31 2.97056 0.00000 0.00000 -0.00003 -0.00003 2.97053 D32 0.08141 0.00001 0.00000 -0.00004 -0.00004 0.08137 D33 -0.62174 0.00000 0.00000 0.00024 0.00024 -0.62150 D34 2.77229 0.00001 0.00000 0.00023 0.00023 2.77252 D35 -1.01762 0.00003 0.00000 0.00246 0.00246 -1.01515 D36 1.22969 0.00001 0.00000 0.00198 0.00198 1.23166 D37 -2.96141 0.00001 0.00000 0.00203 0.00203 -2.95938 D38 -3.12812 0.00001 0.00000 0.00235 0.00235 -3.12577 D39 -0.88082 0.00000 0.00000 0.00186 0.00186 -0.87896 D40 1.21127 -0.00001 0.00000 0.00192 0.00192 1.21319 D41 1.08984 0.00002 0.00000 0.00259 0.00259 1.09244 D42 -2.94604 0.00001 0.00000 0.00211 0.00211 -2.94393 D43 -0.85395 0.00000 0.00000 0.00216 0.00216 -0.85179 D44 2.79084 0.00000 0.00000 -0.00134 -0.00134 2.78950 D45 -1.50054 0.00000 0.00000 -0.00128 -0.00128 -1.50182 D46 0.58974 -0.00001 0.00000 -0.00097 -0.00097 0.58877 D47 1.03075 -0.00002 0.00000 -0.00130 -0.00130 1.02945 D48 3.02255 -0.00002 0.00000 -0.00123 -0.00123 3.02132 D49 -1.17036 -0.00002 0.00000 -0.00092 -0.00092 -1.17128 D50 -0.78597 0.00000 0.00000 -0.00109 -0.00109 -0.78706 D51 1.20583 0.00000 0.00000 -0.00103 -0.00103 1.20480 D52 -2.98708 0.00000 0.00000 -0.00072 -0.00072 -2.98779 D53 0.00230 -0.00001 0.00000 -0.00245 -0.00245 -0.00014 D54 -1.82078 0.00000 0.00000 -0.00110 -0.00110 -1.82188 D55 1.84726 0.00000 0.00000 -0.00111 -0.00111 1.84614 D56 1.82194 -0.00001 0.00000 -0.00139 -0.00139 1.82056 D57 -0.00114 0.00001 0.00000 -0.00005 -0.00005 -0.00118 D58 -2.61629 0.00000 0.00000 -0.00006 -0.00006 -2.61634 D59 -1.84453 0.00000 0.00000 -0.00154 -0.00154 -1.84607 D60 2.61557 0.00001 0.00000 -0.00019 -0.00019 2.61538 D61 0.00042 0.00001 0.00000 -0.00020 -0.00020 0.00022 D62 -1.86558 0.00000 0.00000 0.00056 0.00056 -1.86501 D63 1.25460 0.00000 0.00000 0.00043 0.00043 1.25503 D64 2.73485 0.00000 0.00000 0.00023 0.00023 2.73508 D65 -0.42817 0.00000 0.00000 0.00010 0.00010 -0.42806 D66 0.07379 0.00000 0.00000 0.00046 0.00046 0.07426 D67 -3.08922 0.00000 0.00000 0.00034 0.00034 -3.08888 D68 1.86535 -0.00001 0.00000 0.00015 0.00015 1.86550 D69 -1.25457 0.00000 0.00000 0.00009 0.00009 -1.25448 D70 -0.07451 -0.00001 0.00000 -0.00013 -0.00013 -0.07463 D71 3.08876 0.00000 0.00000 -0.00019 -0.00019 3.08857 D72 -2.73404 -0.00001 0.00000 -0.00008 -0.00008 -2.73412 D73 0.42923 0.00000 0.00000 -0.00014 -0.00014 0.42908 D74 -0.00240 0.00001 0.00000 0.00125 0.00125 -0.00115 D75 2.19003 0.00001 0.00000 0.00135 0.00135 2.19138 D76 -2.06499 0.00001 0.00000 0.00123 0.00123 -2.06377 D77 -2.19555 0.00002 0.00000 0.00179 0.00179 -2.19376 D78 -0.00312 0.00001 0.00000 0.00189 0.00189 -0.00123 D79 2.02504 0.00001 0.00000 0.00177 0.00177 2.02681 D80 2.05959 0.00001 0.00000 0.00163 0.00163 2.06122 D81 -2.03116 0.00000 0.00000 0.00172 0.00172 -2.02944 D82 -0.00300 0.00000 0.00000 0.00160 0.00160 -0.00140 D83 0.12196 0.00001 0.00000 0.00043 0.00043 0.12239 D84 -3.03898 0.00000 0.00000 0.00049 0.00049 -3.03849 D85 -0.12169 -0.00001 0.00000 -0.00058 -0.00058 -0.12226 D86 3.03902 -0.00001 0.00000 -0.00046 -0.00046 3.03856 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.006359 0.001800 NO RMS Displacement 0.001466 0.001200 NO Predicted change in Energy=-5.956464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612157 -1.180022 0.654553 2 6 0 0.743974 -1.433250 0.835552 3 6 0 -0.041268 1.114734 0.228073 4 6 0 -1.015214 0.127649 0.342869 5 1 0 -1.309122 -2.004251 0.520487 6 1 0 -2.021208 0.306098 -0.030252 7 6 0 1.300756 -1.065748 -1.356755 8 1 0 0.804441 -1.977398 -1.655450 9 6 0 0.899082 0.236970 -1.666154 10 1 0 0.034961 0.519388 -2.249431 11 1 0 -0.309682 2.091772 -0.166797 12 1 0 1.093177 -2.459837 0.917674 13 6 0 1.167604 1.073419 1.139551 14 1 0 1.989616 1.661213 0.721719 15 1 0 0.878105 1.591690 2.063147 16 6 0 1.615623 -0.378645 1.484995 17 1 0 2.669602 -0.544138 1.245132 18 1 0 1.535291 -0.533418 2.568995 19 6 0 2.120530 1.069044 -1.734389 20 6 0 2.774482 -1.053119 -1.230086 21 8 0 3.210688 0.270179 -1.368987 22 8 0 3.547185 -1.950466 -1.022871 23 8 0 2.258782 2.229429 -2.016292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391394 0.000000 3 C 2.402854 2.734567 0.000000 4 C 1.403427 2.402891 1.391433 0.000000 5 H 1.087698 2.154185 3.379501 2.159381 0.000000 6 H 2.159383 3.379524 2.154249 1.087698 2.479535 7 C 2.778067 2.291566 3.011181 3.110730 3.349073 8 H 2.824654 2.550459 3.718086 3.425733 3.033574 9 C 3.110850 3.012013 2.289721 2.777167 3.831532 10 H 3.426350 3.719221 2.549171 2.824243 3.980924 11 H 3.386848 3.813223 1.087461 2.148328 4.271843 12 H 2.148331 1.087460 3.813146 3.386857 2.477167 13 C 2.912175 2.560325 1.514553 2.508760 3.998682 14 H 3.853096 3.337706 2.160281 3.394753 4.935362 15 H 3.447812 3.267299 2.107186 2.947444 4.482695 16 C 2.508953 1.514510 2.560336 2.912402 3.482385 17 H 3.394565 2.160166 3.336927 3.852693 4.299684 18 H 2.948681 2.107298 3.268312 3.449307 3.801371 19 C 4.270003 3.842002 2.920054 3.877386 5.127585 20 C 3.877795 2.921356 3.841128 4.269684 4.543675 21 O 4.562011 3.721067 3.720093 4.561690 5.401095 22 O 4.550546 3.402829 4.882347 5.196085 5.095937 23 O 5.196158 4.882916 3.401462 4.549963 6.090093 6 7 8 9 10 6 H 0.000000 7 C 3.831060 0.000000 8 H 3.979939 1.080117 0.000000 9 C 3.347992 1.397907 2.216416 0.000000 10 H 3.032834 2.216249 2.679337 1.080128 0.000000 11 H 2.477215 3.738910 4.473869 2.673849 2.632211 12 H 4.271810 2.675743 2.633834 3.739868 4.475059 13 C 3.482203 3.290184 4.153480 2.940022 3.615941 14 H 4.299826 3.497271 4.505004 2.986581 3.735260 15 H 3.800142 4.351592 5.154782 3.967794 4.523169 16 C 3.998923 2.940544 3.616134 3.289704 4.153419 17 H 4.934897 2.985906 3.734493 3.495777 4.503819 18 H 4.484368 3.968614 4.523843 4.351407 5.155251 19 C 4.543146 2.317752 3.319508 1.479506 2.217428 20 C 5.126960 1.479214 2.217271 2.317674 3.319159 21 O 5.400578 2.330814 3.305100 2.330866 3.304924 22 O 6.089695 2.437345 2.814877 3.494444 4.465461 23 O 5.095279 3.494423 4.465726 2.437472 2.814955 11 12 13 14 15 11 H 0.000000 12 H 4.884797 0.000000 13 C 2.219451 3.540998 0.000000 14 H 2.502322 4.221974 1.093522 0.000000 15 H 2.575572 4.215833 1.097928 1.743480 0.000000 16 C 3.540929 2.219497 1.558377 2.209860 2.181837 17 H 4.221102 2.502449 2.209895 2.366414 2.905232 18 H 4.216646 2.575542 2.181840 2.904350 2.281197 19 C 3.067450 4.532317 3.027808 2.529875 4.029648 20 C 4.531335 3.068960 3.566427 3.434117 4.629973 21 O 4.142037 4.143146 3.333489 2.792319 4.355099 22 O 5.652254 3.169753 4.413882 4.302771 5.403181 23 O 3.168057 5.652964 3.533606 2.809274 4.353711 16 17 18 19 20 16 C 0.000000 17 H 1.093524 0.000000 18 H 1.097936 1.743384 0.000000 19 C 3.565834 3.432402 4.629201 0.000000 20 C 3.028124 2.529183 4.029727 2.277180 0.000000 21 O 3.333229 2.790969 4.354357 1.400053 1.400245 22 O 3.534253 2.809226 4.353992 3.414534 1.202181 23 O 4.413016 4.300969 5.402001 1.202113 3.414555 21 22 23 21 O 0.000000 22 O 2.272507 0.000000 23 O 2.272397 4.485352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.333225 -0.701769 -0.701063 2 6 0 -1.411079 -1.367370 0.100560 3 6 0 -1.409985 1.367197 0.099384 4 6 0 -2.332760 0.701657 -0.701633 5 1 0 -2.870770 -1.239960 -1.478548 6 1 0 -2.869892 1.239574 -1.479594 7 6 0 0.414088 -0.699061 -1.113278 8 1 0 0.126765 -1.339872 -1.933923 9 6 0 0.413755 0.698846 -1.113094 10 1 0 0.127026 1.339465 -1.934111 11 1 0 -1.283865 2.442270 -0.004929 12 1 0 -1.285278 -2.442526 -0.003283 13 6 0 -1.034956 0.779512 1.443947 14 1 0 -0.080412 1.183745 1.792132 15 1 0 -1.783943 1.140985 2.160747 16 6 0 -1.034709 -0.778865 1.444341 17 1 0 -0.079626 -1.182669 1.791547 18 1 0 -1.782586 -1.140211 2.162376 19 6 0 1.486309 1.138527 -0.193720 20 6 0 1.486374 -1.138653 -0.194020 21 8 0 2.035994 -0.000008 0.407721 22 8 0 1.877149 -2.242730 0.077180 23 8 0 1.876821 2.242623 0.077479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958887 0.8576414 0.6606117 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1686059441 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000588 -0.000019 -0.000252 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310909 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021028 -0.000023608 0.000012019 2 6 -0.000021463 0.000020304 -0.000008386 3 6 -0.000005571 0.000008172 0.000010037 4 6 -0.000002257 0.000010422 -0.000007278 5 1 0.000000587 -0.000002241 -0.000005553 6 1 -0.000000591 -0.000001111 -0.000004355 7 6 -0.000062726 -0.000000931 -0.000004165 8 1 -0.000003128 0.000004664 0.000000617 9 6 -0.000016248 -0.000007346 -0.000018510 10 1 0.000001095 0.000004921 0.000001799 11 1 0.000000367 -0.000000743 -0.000007226 12 1 0.000002774 0.000000649 -0.000006846 13 6 -0.000004596 -0.000005879 -0.000002683 14 1 -0.000001380 0.000000076 0.000000849 15 1 0.000002570 -0.000002106 0.000002546 16 6 0.000007840 -0.000007538 0.000004982 17 1 0.000000431 -0.000000398 0.000005328 18 1 -0.000009856 0.000000899 0.000000045 19 6 -0.000022784 -0.000049294 0.000013870 20 6 0.000095032 -0.000035613 0.000021294 21 8 0.000044733 -0.000004445 0.000010665 22 8 -0.000031187 0.000042312 -0.000007968 23 8 0.000005329 0.000048836 -0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095032 RMS 0.000020513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069485 RMS 0.000009188 Search for a saddle point. Step number 47 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 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05665 0.00058 0.00172 0.00473 0.00939 Eigenvalues --- 0.01132 0.01267 0.01422 0.01845 0.02378 Eigenvalues --- 0.02434 0.02672 0.02915 0.03195 0.03271 Eigenvalues --- 0.03482 0.03716 0.03846 0.04046 0.04099 Eigenvalues --- 0.04122 0.04344 0.04592 0.04908 0.05934 Eigenvalues --- 0.06102 0.06504 0.06756 0.07721 0.08446 Eigenvalues --- 0.09213 0.09963 0.10502 0.10708 0.11317 Eigenvalues --- 0.12671 0.14202 0.17951 0.18710 0.19493 Eigenvalues --- 0.20729 0.22784 0.23315 0.24857 0.25863 Eigenvalues --- 0.27772 0.31548 0.33159 0.38457 0.38942 Eigenvalues --- 0.39080 0.39093 0.39131 0.39243 0.39343 Eigenvalues --- 0.39482 0.39626 0.39831 0.41051 0.45467 Eigenvalues --- 0.63085 0.67668 0.69238 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.58911 0.57131 0.15413 0.14670 0.13477 D6 D3 D20 D72 D33 1 -0.12131 -0.12021 0.11906 -0.11527 0.11191 RFO step: Lambda0=8.237239224D-10 Lambda=-4.52390309D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213995 RMS(Int)= 0.00000230 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62935 -0.00002 0.00000 0.00027 0.00027 2.62962 R2 2.65209 0.00001 0.00000 0.00025 0.00025 2.65234 R3 2.05545 0.00000 0.00000 -0.00001 -0.00001 2.05544 R4 4.33043 0.00000 0.00000 -0.00794 -0.00794 4.32249 R5 2.05500 0.00000 0.00000 0.00002 0.00002 2.05502 R6 2.86201 0.00000 0.00000 0.00003 0.00003 2.86203 R7 2.62943 0.00000 0.00000 -0.00023 -0.00023 2.62920 R8 4.32695 0.00000 0.00000 0.00765 0.00765 4.33459 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05501 R10 2.86209 0.00000 0.00000 -0.00022 -0.00022 2.86187 R11 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R12 2.04112 0.00000 0.00000 0.00004 0.00004 2.04117 R13 2.64166 -0.00001 0.00000 0.00001 0.00001 2.64167 R14 2.79531 0.00007 0.00000 0.00199 0.00199 2.79730 R15 2.04115 0.00000 0.00000 -0.00005 -0.00005 2.04110 R16 2.79586 0.00001 0.00000 -0.00075 -0.00075 2.79511 R17 2.06646 0.00000 0.00000 -0.00002 -0.00002 2.06643 R18 2.07478 0.00000 0.00000 0.00003 0.00003 2.07481 R19 2.94491 0.00000 0.00000 0.00000 0.00000 2.94491 R20 2.06646 0.00000 0.00000 0.00001 0.00001 2.06647 R21 2.07480 0.00000 0.00000 -0.00004 -0.00004 2.07476 R22 2.64572 0.00003 0.00000 0.00112 0.00112 2.64684 R23 2.27166 0.00005 0.00000 0.00027 0.00027 2.27194 R24 2.64608 0.00000 0.00000 -0.00055 -0.00055 2.64553 R25 2.27179 -0.00005 0.00000 -0.00041 -0.00041 2.27138 A1 2.06961 0.00000 0.00000 -0.00039 -0.00039 2.06922 A2 2.09746 0.00000 0.00000 0.00015 0.00015 2.09761 A3 2.08825 0.00000 0.00000 0.00007 0.00007 2.08832 A4 1.65407 0.00000 0.00000 0.00049 0.00049 1.65456 A5 2.08818 0.00000 0.00000 -0.00014 -0.00014 2.08804 A6 2.08288 0.00001 0.00000 -0.00065 -0.00065 2.08223 A7 1.71693 0.00000 0.00000 -0.00072 -0.00072 1.71621 A8 1.73020 0.00000 0.00000 0.00273 0.00273 1.73293 A9 2.02657 0.00000 0.00000 -0.00030 -0.00030 2.02627 A10 1.65466 0.00000 0.00000 -0.00092 -0.00092 1.65374 A11 2.08812 0.00000 0.00000 -0.00008 -0.00008 2.08804 A12 2.08252 0.00000 0.00000 0.00082 0.00082 2.08334 A13 1.71671 0.00000 0.00000 0.00070 0.00070 1.71741 A14 1.73109 0.00000 0.00000 -0.00228 -0.00229 1.72881 A15 2.02644 0.00000 0.00000 0.00035 0.00035 2.02680 A16 2.06951 0.00000 0.00000 0.00024 0.00024 2.06975 A17 2.08826 0.00000 0.00000 -0.00003 -0.00003 2.08823 A18 2.09751 0.00000 0.00000 -0.00012 -0.00012 2.09739 A19 1.58836 0.00000 0.00000 0.00158 0.00158 1.58994 A20 1.86646 0.00000 0.00000 0.00157 0.00157 1.86803 A21 1.73302 0.00000 0.00000 -0.00089 -0.00089 1.73213 A22 2.20597 0.00000 0.00000 -0.00050 -0.00051 2.20546 A23 2.08138 0.00000 0.00000 -0.00039 -0.00039 2.08099 A24 1.87263 0.00000 0.00000 -0.00041 -0.00041 1.87222 A25 1.86727 0.00000 0.00000 -0.00157 -0.00158 1.86570 A26 1.58874 0.00000 0.00000 -0.00165 -0.00165 1.58709 A27 1.73312 0.00000 0.00000 0.00079 0.00079 1.73391 A28 2.20565 0.00000 0.00000 0.00103 0.00103 2.20668 A29 1.87244 0.00000 0.00000 0.00029 0.00029 1.87273 A30 2.08119 0.00000 0.00000 0.00005 0.00005 2.08125 A31 1.93412 0.00000 0.00000 -0.00025 -0.00025 1.93387 A32 1.85763 0.00000 0.00000 0.00063 0.00063 1.85826 A33 1.96957 0.00000 0.00000 -0.00013 -0.00013 1.96944 A34 1.83993 0.00000 0.00000 -0.00028 -0.00028 1.83965 A35 1.94921 0.00000 0.00000 0.00013 0.00013 1.94934 A36 1.90623 0.00000 0.00000 -0.00008 -0.00008 1.90615 A37 1.96960 0.00000 0.00000 0.00013 0.00013 1.96972 A38 1.93401 0.00000 0.00000 0.00039 0.00039 1.93440 A39 1.85782 0.00000 0.00000 -0.00052 -0.00052 1.85730 A40 1.94925 0.00000 0.00000 -0.00008 -0.00008 1.94917 A41 1.90622 0.00000 0.00000 -0.00024 -0.00024 1.90598 A42 1.83978 0.00000 0.00000 0.00030 0.00030 1.84008 A43 1.88588 0.00002 0.00000 0.00038 0.00038 1.88626 A44 2.27659 -0.00001 0.00000 0.00014 0.00014 2.27674 A45 2.12051 -0.00001 0.00000 -0.00051 -0.00051 2.12000 A46 1.88593 0.00000 0.00000 -0.00004 -0.00004 1.88589 A47 2.27674 0.00000 0.00000 -0.00040 -0.00040 2.27634 A48 2.12032 0.00000 0.00000 0.00044 0.00044 2.12076 A49 1.89923 -0.00002 0.00000 -0.00027 -0.00027 1.89896 D1 -1.18178 0.00000 0.00000 -0.00180 -0.00180 -1.18358 D2 -2.96992 0.00000 0.00000 -0.00122 -0.00122 -2.97113 D3 0.62072 0.00000 0.00000 0.00155 0.00155 0.62227 D4 1.70760 0.00000 0.00000 -0.00258 -0.00257 1.70502 D5 -0.08054 0.00000 0.00000 -0.00200 -0.00200 -0.08253 D6 -2.77308 0.00000 0.00000 0.00077 0.00077 -2.77232 D7 0.00014 0.00000 0.00000 -0.00079 -0.00079 -0.00065 D8 2.89067 0.00000 0.00000 -0.00042 -0.00042 2.89025 D9 -2.89060 0.00000 0.00000 -0.00003 -0.00003 -2.89063 D10 -0.00007 0.00000 0.00000 0.00034 0.00034 0.00027 D11 -1.23143 0.00001 0.00000 0.00240 0.00240 -1.22903 D12 1.01536 0.00000 0.00000 0.00292 0.00292 1.01828 D13 2.95951 0.00000 0.00000 0.00259 0.00259 2.96209 D14 0.87916 0.00000 0.00000 0.00224 0.00224 0.88140 D15 3.12595 0.00000 0.00000 0.00275 0.00275 3.12871 D16 -1.21308 0.00000 0.00000 0.00242 0.00242 -1.21066 D17 2.94410 0.00000 0.00000 0.00243 0.00243 2.94653 D18 -1.09229 0.00000 0.00000 0.00294 0.00295 -1.08935 D19 0.85186 0.00000 0.00000 0.00261 0.00261 0.85447 D20 -0.58689 0.00000 0.00000 -0.00341 -0.00341 -0.59030 D21 -2.78762 0.00000 0.00000 -0.00371 -0.00371 -2.79133 D22 1.50383 0.00000 0.00000 -0.00397 -0.00397 1.49986 D23 1.17202 0.00000 0.00000 -0.00136 -0.00136 1.17066 D24 -1.02871 0.00000 0.00000 -0.00166 -0.00166 -1.03037 D25 -3.02044 0.00000 0.00000 -0.00192 -0.00192 -3.02236 D26 2.98834 0.00000 0.00000 -0.00079 -0.00079 2.98755 D27 0.78761 0.00000 0.00000 -0.00109 -0.00109 0.78653 D28 -1.20412 0.00000 0.00000 -0.00135 -0.00135 -1.20547 D29 1.18232 0.00000 0.00000 -0.00148 -0.00148 1.18084 D30 -1.70684 0.00000 0.00000 -0.00187 -0.00187 -1.70871 D31 2.97053 0.00000 0.00000 -0.00123 -0.00123 2.96930 D32 0.08137 0.00000 0.00000 -0.00162 -0.00162 0.07975 D33 -0.62150 0.00000 0.00000 0.00156 0.00156 -0.61994 D34 2.77252 0.00000 0.00000 0.00117 0.00117 2.77369 D35 -1.01515 0.00000 0.00000 0.00258 0.00257 -1.01258 D36 1.23166 0.00000 0.00000 0.00260 0.00260 1.23426 D37 -2.95938 0.00000 0.00000 0.00242 0.00241 -2.95696 D38 -3.12577 0.00000 0.00000 0.00273 0.00273 -3.12305 D39 -0.87896 0.00000 0.00000 0.00275 0.00275 -0.87620 D40 1.21319 0.00000 0.00000 0.00257 0.00257 1.21576 D41 1.09244 0.00000 0.00000 0.00276 0.00276 1.09519 D42 -2.94393 0.00000 0.00000 0.00278 0.00278 -2.94115 D43 -0.85179 0.00000 0.00000 0.00260 0.00260 -0.84919 D44 2.78950 0.00000 0.00000 -0.00349 -0.00349 2.78601 D45 -1.50182 0.00000 0.00000 -0.00360 -0.00360 -1.50542 D46 0.58877 0.00000 0.00000 -0.00337 -0.00337 0.58540 D47 1.02945 0.00000 0.00000 -0.00125 -0.00125 1.02820 D48 3.02132 0.00000 0.00000 -0.00136 -0.00136 3.01995 D49 -1.17128 0.00000 0.00000 -0.00113 -0.00113 -1.17240 D50 -0.78706 0.00000 0.00000 -0.00091 -0.00091 -0.78797 D51 1.20480 0.00000 0.00000 -0.00102 -0.00102 1.20378 D52 -2.98779 0.00000 0.00000 -0.00079 -0.00078 -2.98858 D53 -0.00014 0.00000 0.00000 -0.00281 -0.00281 -0.00296 D54 -1.82188 0.00000 0.00000 0.00020 0.00020 -1.82168 D55 1.84614 0.00000 0.00000 -0.00245 -0.00245 1.84369 D56 1.82056 0.00000 0.00000 0.00037 0.00037 1.82093 D57 -0.00118 0.00000 0.00000 0.00339 0.00339 0.00221 D58 -2.61634 0.00000 0.00000 0.00074 0.00074 -2.61561 D59 -1.84607 0.00000 0.00000 -0.00229 -0.00229 -1.84835 D60 2.61538 0.00000 0.00000 0.00073 0.00073 2.61611 D61 0.00022 0.00000 0.00000 -0.00192 -0.00192 -0.00170 D62 -1.86501 0.00000 0.00000 0.00060 0.00060 -1.86441 D63 1.25503 0.00000 0.00000 0.00051 0.00051 1.25554 D64 2.73508 0.00000 0.00000 -0.00065 -0.00065 2.73443 D65 -0.42806 0.00000 0.00000 -0.00073 -0.00073 -0.42880 D66 0.07426 0.00000 0.00000 0.00183 0.00183 0.07609 D67 -3.08888 0.00000 0.00000 0.00174 0.00174 -3.08714 D68 1.86550 0.00000 0.00000 0.00011 0.00011 1.86561 D69 -1.25448 0.00000 0.00000 -0.00044 -0.00044 -1.25493 D70 -0.07463 0.00000 0.00000 0.00143 0.00143 -0.07321 D71 3.08857 0.00000 0.00000 0.00087 0.00087 3.08944 D72 -2.73412 0.00000 0.00000 -0.00134 -0.00134 -2.73547 D73 0.42908 0.00000 0.00000 -0.00190 -0.00190 0.42718 D74 -0.00115 0.00000 0.00000 0.00407 0.00407 0.00293 D75 2.19138 0.00000 0.00000 0.00463 0.00463 2.19601 D76 -2.06377 0.00000 0.00000 0.00480 0.00480 -2.05896 D77 -2.19376 0.00000 0.00000 0.00441 0.00441 -2.18935 D78 -0.00123 0.00000 0.00000 0.00496 0.00496 0.00373 D79 2.02681 0.00000 0.00000 0.00513 0.00513 2.03194 D80 2.06122 0.00000 0.00000 0.00472 0.00472 2.06594 D81 -2.02944 0.00000 0.00000 0.00528 0.00528 -2.02416 D82 -0.00140 0.00000 0.00000 0.00545 0.00545 0.00405 D83 0.12239 0.00000 0.00000 -0.00026 -0.00026 0.12213 D84 -3.03849 0.00000 0.00000 0.00025 0.00025 -3.03825 D85 -0.12226 0.00000 0.00000 -0.00088 -0.00088 -0.12314 D86 3.03856 0.00000 0.00000 -0.00079 -0.00079 3.03777 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007429 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-2.257874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610885 -1.180847 0.653674 2 6 0 0.745981 -1.432142 0.832955 3 6 0 -0.043662 1.115595 0.230371 4 6 0 -1.015881 0.126842 0.343993 5 1 0 -1.306686 -2.005889 0.518602 6 1 0 -2.022336 0.304451 -0.028295 7 6 0 1.299303 -1.065942 -1.356057 8 1 0 0.802086 -1.976807 -1.655724 9 6 0 0.899936 0.237165 -1.666825 10 1 0 0.036072 0.521594 -2.249457 11 1 0 -0.313614 2.092379 -0.164085 12 1 0 1.096634 -2.458283 0.914584 13 6 0 1.166882 1.074803 1.139458 14 1 0 1.987947 1.662347 0.719448 15 1 0 0.879861 1.593668 2.063512 16 6 0 1.615454 -0.377139 1.484696 17 1 0 2.670170 -0.541343 1.247168 18 1 0 1.532437 -0.532746 2.568355 19 6 0 2.122101 1.067576 -1.733864 20 6 0 2.774150 -1.055293 -1.229938 21 8 0 3.211866 0.267268 -1.368172 22 8 0 3.545263 -1.953907 -1.023573 23 8 0 2.262165 2.227947 -2.015545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391537 0.000000 3 C 2.403034 2.734521 0.000000 4 C 1.403558 2.402847 1.391313 0.000000 5 H 1.087695 2.154401 3.379641 2.159537 0.000000 6 H 2.159487 3.379509 2.154070 1.087702 2.479702 7 C 2.775075 2.287365 3.013206 3.110142 3.345000 8 H 2.821943 2.548201 3.719623 3.424794 3.029102 9 C 3.110957 3.009848 2.293767 2.779553 3.831001 10 H 3.427102 3.717837 2.551223 2.826379 3.981623 11 H 3.386902 3.813014 1.087463 2.148175 4.271774 12 H 2.148380 1.087468 3.813270 3.386911 2.477379 13 C 2.912798 2.560444 1.514437 2.509153 3.999333 14 H 3.852532 3.336349 2.159993 3.394367 4.934664 15 H 3.450782 3.269208 2.107571 2.949942 4.486039 16 C 2.508611 1.514523 2.560128 2.911894 3.482107 17 H 3.395072 2.160462 3.338293 3.853462 4.300126 18 H 2.946161 2.106903 3.266081 3.446268 3.798981 19 C 4.269069 3.838079 2.924218 3.879356 5.126048 20 C 3.875850 2.917364 3.845168 4.270718 4.540291 21 O 4.560518 3.716657 3.724709 4.563450 5.398562 22 O 4.548004 3.399252 4.886164 5.196517 5.091406 23 O 5.196058 4.879448 3.405628 4.552763 6.089661 6 7 8 9 10 6 H 0.000000 7 C 3.830694 0.000000 8 H 3.978696 1.080139 0.000000 9 C 3.350967 1.397912 2.216162 0.000000 10 H 3.036075 2.216796 2.679796 1.080102 0.000000 11 H 2.476864 3.741295 4.475271 2.678199 2.634089 12 H 4.271966 2.671236 2.631551 3.737353 4.473881 13 C 3.482557 3.290580 4.154328 2.940768 3.615178 14 H 4.299462 3.496500 4.504570 2.984830 3.731693 15 H 3.802695 4.352345 5.156264 3.969372 4.523607 16 C 3.998403 2.940116 3.617008 3.289593 4.152839 17 H 4.935766 2.988521 3.738593 3.497307 4.504963 18 H 4.481060 3.967324 4.523446 4.350812 5.153838 19 C 4.546172 2.317679 3.319159 1.479109 2.217081 20 C 5.128267 1.480267 2.217998 2.318187 3.320099 21 O 5.403104 2.331414 3.305389 2.331335 3.305604 22 O 6.090067 2.437902 2.815166 3.494614 4.466018 23 O 5.099603 3.494529 4.465564 2.437311 2.814578 11 12 13 14 15 11 H 0.000000 12 H 4.884757 0.000000 13 C 2.219583 3.540932 0.000000 14 H 2.502547 4.220440 1.093510 0.000000 15 H 2.575904 4.217266 1.097943 1.743295 0.000000 16 C 3.540946 2.219316 1.558378 2.209946 2.181790 17 H 4.222687 2.502256 2.209842 2.366467 2.903428 18 H 4.214903 2.575379 2.181648 2.905921 2.280868 19 C 3.073618 4.527421 3.027948 2.527942 4.029887 20 C 4.536316 3.062910 3.568564 3.435664 4.631645 21 O 4.148478 4.136884 3.335008 2.793275 4.355920 22 O 5.657038 3.163326 4.416841 4.305886 5.405530 23 O 3.175046 5.648440 3.533189 2.806294 4.353364 16 17 18 19 20 16 C 0.000000 17 H 1.093530 0.000000 18 H 1.097916 1.743572 0.000000 19 C 3.564130 3.431553 4.627939 0.000000 20 C 3.028483 2.531998 4.030129 2.277209 0.000000 21 O 3.332064 2.790572 4.353935 1.400648 1.399954 22 O 3.535785 2.813786 4.355814 3.414567 1.201962 23 O 4.410941 4.298922 5.400561 1.202257 3.414523 21 22 23 21 O 0.000000 22 O 2.272338 0.000000 23 O 2.272727 4.485338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.330273 -0.708191 -0.700224 2 6 0 -1.404975 -1.368494 0.102395 3 6 0 -1.416132 1.366001 0.097678 4 6 0 -2.335519 0.695355 -0.702768 5 1 0 -2.865168 -1.249716 -1.477217 6 1 0 -2.874677 1.229964 -1.481612 7 6 0 0.414014 -0.699382 -1.112351 8 1 0 0.128075 -1.341002 -1.932877 9 6 0 0.413416 0.698529 -1.114180 10 1 0 0.125384 1.338791 -1.934987 11 1 0 -1.293752 2.441266 -0.009104 12 1 0 -1.275421 -2.443446 0.001000 13 6 0 -1.037136 0.781961 1.442586 14 1 0 -0.082889 1.189322 1.787890 15 1 0 -1.785233 1.142831 2.160641 16 6 0 -1.033033 -0.776408 1.445852 17 1 0 -0.077878 -1.177124 1.796440 18 1 0 -1.782161 -1.138034 2.162410 19 6 0 1.484637 1.140030 -0.194765 20 6 0 1.488189 -1.137175 -0.192744 21 8 0 2.036060 0.002392 0.408167 22 8 0 1.880439 -2.240500 0.078412 23 8 0 1.874076 2.244832 0.075737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958232 0.8575493 0.6605751 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1381710279 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000704 0.000017 -0.000853 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310088 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002560 0.000120769 -0.000024053 2 6 -0.000061977 -0.000088514 -0.000005236 3 6 -0.000015283 -0.000047754 0.000011701 4 6 0.000022026 -0.000043409 0.000025336 5 1 -0.000000665 0.000000848 0.000005894 6 1 0.000000442 -0.000004440 -0.000003919 7 6 0.000311714 0.000044389 0.000004803 8 1 0.000025211 -0.000008624 -0.000006287 9 6 0.000047428 -0.000018374 0.000040164 10 1 -0.000009158 -0.000042590 0.000003051 11 1 0.000021975 0.000000973 -0.000005404 12 1 -0.000006012 -0.000004511 -0.000004675 13 6 0.000011097 0.000013846 -0.000001293 14 1 0.000001170 0.000010905 0.000001709 15 1 -0.000028825 -0.000004981 -0.000004114 16 6 -0.000005605 0.000040204 0.000015540 17 1 -0.000004513 0.000001265 -0.000016202 18 1 0.000023595 -0.000010800 0.000001800 19 6 0.000135129 0.000190416 -0.000064534 20 6 -0.000416038 0.000195922 -0.000056548 21 8 -0.000181631 0.000014342 -0.000035143 22 8 0.000143545 -0.000180430 0.000053865 23 8 -0.000016186 -0.000179453 0.000063544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416038 RMS 0.000088770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305081 RMS 0.000038907 Search for a saddle point. Step number 48 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 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05638 0.00140 0.00162 0.00446 0.00946 Eigenvalues --- 0.01133 0.01248 0.01416 0.01793 0.02370 Eigenvalues --- 0.02455 0.02669 0.02893 0.03193 0.03255 Eigenvalues --- 0.03483 0.03714 0.03876 0.04054 0.04108 Eigenvalues --- 0.04124 0.04336 0.04589 0.04908 0.05941 Eigenvalues --- 0.06105 0.06509 0.06757 0.07718 0.08473 Eigenvalues --- 0.09227 0.09967 0.10509 0.10732 0.11332 Eigenvalues --- 0.12674 0.14279 0.17973 0.18753 0.19667 Eigenvalues --- 0.20794 0.22843 0.23384 0.24877 0.25964 Eigenvalues --- 0.27789 0.31548 0.33120 0.38458 0.38942 Eigenvalues --- 0.39080 0.39093 0.39132 0.39244 0.39344 Eigenvalues --- 0.39482 0.39627 0.39830 0.41050 0.45478 Eigenvalues --- 0.63094 0.67919 0.69244 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59535 0.56484 0.15276 0.14832 0.13505 D6 D20 D3 D72 D33 1 -0.12000 0.11910 -0.11899 -0.11661 0.11236 RFO step: Lambda0=2.922800890D-13 Lambda=-1.85846202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204419 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62962 -0.00001 0.00000 -0.00024 -0.00024 2.62938 R2 2.65234 -0.00008 0.00000 -0.00020 -0.00020 2.65214 R3 2.05544 0.00000 0.00000 0.00001 0.00001 2.05545 R4 4.32249 0.00001 0.00000 0.00625 0.00625 4.32874 R5 2.05502 0.00000 0.00000 -0.00001 -0.00001 2.05500 R6 2.86203 0.00004 0.00000 -0.00002 -0.00002 2.86202 R7 2.62920 -0.00002 0.00000 0.00018 0.00018 2.62938 R8 4.33459 0.00000 0.00000 -0.00608 -0.00608 4.32851 R9 2.05501 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86187 -0.00002 0.00000 0.00018 0.00018 2.86205 R11 2.05546 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04117 0.00000 0.00000 -0.00003 -0.00003 2.04113 R13 2.64167 -0.00003 0.00000 -0.00002 -0.00002 2.64165 R14 2.79730 -0.00031 0.00000 -0.00156 -0.00156 2.79574 R15 2.04110 0.00000 0.00000 0.00003 0.00003 2.04113 R16 2.79511 -0.00001 0.00000 0.00059 0.00059 2.79570 R17 2.06643 0.00001 0.00000 0.00002 0.00002 2.06646 R18 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 R19 2.94491 0.00000 0.00000 0.00001 0.00001 2.94492 R20 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R21 2.07476 0.00000 0.00000 0.00003 0.00003 2.07479 R22 2.64684 -0.00014 0.00000 -0.00089 -0.00089 2.64596 R23 2.27194 -0.00019 0.00000 -0.00021 -0.00021 2.27173 R24 2.64553 -0.00002 0.00000 0.00043 0.00043 2.64595 R25 2.27138 0.00024 0.00000 0.00033 0.00033 2.27171 A1 2.06922 0.00002 0.00000 0.00032 0.00032 2.06954 A2 2.09761 -0.00001 0.00000 -0.00012 -0.00012 2.09749 A3 2.08832 -0.00001 0.00000 -0.00007 -0.00007 2.08825 A4 1.65456 0.00002 0.00000 -0.00023 -0.00023 1.65434 A5 2.08804 0.00001 0.00000 0.00010 0.00010 2.08815 A6 2.08223 -0.00002 0.00000 0.00049 0.00049 2.08273 A7 1.71621 0.00000 0.00000 0.00054 0.00054 1.71675 A8 1.73293 -0.00002 0.00000 -0.00227 -0.00227 1.73067 A9 2.02627 0.00001 0.00000 0.00025 0.00025 2.02653 A10 1.65374 0.00001 0.00000 0.00061 0.00061 1.65435 A11 2.08804 0.00000 0.00000 0.00012 0.00012 2.08816 A12 2.08334 0.00001 0.00000 -0.00064 -0.00064 2.08270 A13 1.71741 -0.00001 0.00000 -0.00068 -0.00068 1.71673 A14 1.72881 0.00000 0.00000 0.00194 0.00193 1.73074 A15 2.02680 -0.00001 0.00000 -0.00029 -0.00029 2.02651 A16 2.06975 0.00001 0.00000 -0.00021 -0.00020 2.06954 A17 2.08823 -0.00001 0.00000 0.00003 0.00002 2.08825 A18 2.09739 0.00000 0.00000 0.00010 0.00010 2.09749 A19 1.58994 0.00000 0.00000 -0.00141 -0.00141 1.58853 A20 1.86803 -0.00001 0.00000 -0.00118 -0.00118 1.86685 A21 1.73213 -0.00001 0.00000 0.00093 0.00094 1.73306 A22 2.20546 0.00000 0.00000 0.00039 0.00039 2.20585 A23 2.08099 -0.00001 0.00000 0.00029 0.00029 2.08128 A24 1.87222 0.00002 0.00000 0.00030 0.00030 1.87252 A25 1.86570 0.00000 0.00000 0.00119 0.00119 1.86688 A26 1.58709 0.00001 0.00000 0.00147 0.00147 1.58857 A27 1.73391 -0.00001 0.00000 -0.00095 -0.00095 1.73297 A28 2.20668 -0.00002 0.00000 -0.00082 -0.00083 2.20585 A29 1.87273 0.00001 0.00000 -0.00020 -0.00020 1.87253 A30 2.08125 0.00001 0.00000 0.00003 0.00003 2.08127 A31 1.93387 0.00000 0.00000 0.00022 0.00022 1.93409 A32 1.85826 -0.00001 0.00000 -0.00054 -0.00054 1.85772 A33 1.96944 -0.00001 0.00000 0.00014 0.00014 1.96958 A34 1.83965 0.00000 0.00000 0.00021 0.00021 1.83986 A35 1.94934 0.00001 0.00000 -0.00009 -0.00009 1.94925 A36 1.90615 0.00001 0.00000 0.00003 0.00003 1.90618 A37 1.96972 0.00000 0.00000 -0.00015 -0.00015 1.96957 A38 1.93440 0.00000 0.00000 -0.00032 -0.00032 1.93408 A39 1.85730 0.00000 0.00000 0.00044 0.00044 1.85774 A40 1.94917 0.00000 0.00000 0.00008 0.00008 1.94926 A41 1.90598 0.00001 0.00000 0.00019 0.00019 1.90617 A42 1.84008 0.00000 0.00000 -0.00021 -0.00021 1.83987 A43 1.88626 -0.00009 0.00000 -0.00032 -0.00032 1.88595 A44 2.27674 0.00005 0.00000 -0.00010 -0.00010 2.27663 A45 2.12000 0.00004 0.00000 0.00041 0.00041 2.12041 A46 1.88589 0.00000 0.00000 0.00005 0.00005 1.88594 A47 2.27634 -0.00001 0.00000 0.00031 0.00031 2.27664 A48 2.12076 0.00001 0.00000 -0.00035 -0.00035 2.12041 A49 1.89896 0.00006 0.00000 0.00021 0.00021 1.89918 D1 -1.18358 0.00001 0.00000 0.00153 0.00153 -1.18205 D2 -2.97113 0.00000 0.00000 0.00101 0.00101 -2.97012 D3 0.62227 0.00000 0.00000 -0.00114 -0.00114 0.62112 D4 1.70502 0.00001 0.00000 0.00212 0.00213 1.70715 D5 -0.08253 0.00000 0.00000 0.00161 0.00161 -0.08092 D6 -2.77232 0.00000 0.00000 -0.00055 -0.00055 -2.77287 D7 -0.00065 0.00000 0.00000 0.00068 0.00068 0.00003 D8 2.89025 -0.00001 0.00000 0.00034 0.00034 2.89059 D9 -2.89063 0.00000 0.00000 0.00010 0.00010 -2.89053 D10 0.00027 -0.00001 0.00000 -0.00024 -0.00024 0.00003 D11 -1.22903 -0.00003 0.00000 -0.00260 -0.00260 -1.23163 D12 1.01828 -0.00003 0.00000 -0.00307 -0.00307 1.01521 D13 2.96209 -0.00002 0.00000 -0.00272 -0.00272 2.95937 D14 0.88140 -0.00001 0.00000 -0.00244 -0.00245 0.87895 D15 3.12871 -0.00001 0.00000 -0.00291 -0.00291 3.12580 D16 -1.21066 0.00000 0.00000 -0.00257 -0.00257 -1.21323 D17 2.94653 -0.00001 0.00000 -0.00261 -0.00262 2.94391 D18 -1.08935 -0.00001 0.00000 -0.00308 -0.00308 -1.09243 D19 0.85447 0.00000 0.00000 -0.00274 -0.00274 0.85173 D20 -0.59030 0.00001 0.00000 0.00246 0.00246 -0.58784 D21 -2.79133 0.00001 0.00000 0.00273 0.00273 -2.78861 D22 1.49986 0.00001 0.00000 0.00289 0.00289 1.50276 D23 1.17066 0.00001 0.00000 0.00096 0.00096 1.17163 D24 -1.03037 0.00001 0.00000 0.00123 0.00123 -1.02914 D25 -3.02236 0.00002 0.00000 0.00140 0.00139 -3.02096 D26 2.98755 0.00000 0.00000 0.00042 0.00042 2.98798 D27 0.78653 0.00000 0.00000 0.00069 0.00069 0.78721 D28 -1.20547 0.00001 0.00000 0.00085 0.00085 -1.20461 D29 1.18084 -0.00001 0.00000 0.00125 0.00125 1.18209 D30 -1.70871 0.00000 0.00000 0.00160 0.00160 -1.70711 D31 2.96930 -0.00001 0.00000 0.00085 0.00085 2.97015 D32 0.07975 0.00000 0.00000 0.00120 0.00120 0.08095 D33 -0.61994 -0.00001 0.00000 -0.00123 -0.00123 -0.62117 D34 2.77369 -0.00001 0.00000 -0.00088 -0.00088 2.77281 D35 -1.01258 0.00001 0.00000 -0.00278 -0.00278 -1.01536 D36 1.23426 -0.00002 0.00000 -0.00276 -0.00276 1.23151 D37 -2.95696 -0.00001 0.00000 -0.00254 -0.00254 -2.95950 D38 -3.12305 0.00000 0.00000 -0.00291 -0.00291 -3.12596 D39 -0.87620 -0.00002 0.00000 -0.00289 -0.00289 -0.87909 D40 1.21576 -0.00001 0.00000 -0.00267 -0.00267 1.21308 D41 1.09519 0.00002 0.00000 -0.00292 -0.00292 1.09227 D42 -2.94115 -0.00001 0.00000 -0.00290 -0.00290 -2.94405 D43 -0.84919 0.00000 0.00000 -0.00269 -0.00269 -0.85187 D44 2.78601 0.00001 0.00000 0.00266 0.00266 2.78867 D45 -1.50542 0.00001 0.00000 0.00273 0.00273 -1.50270 D46 0.58540 0.00000 0.00000 0.00250 0.00250 0.58790 D47 1.02820 -0.00001 0.00000 0.00095 0.00095 1.02915 D48 3.01995 -0.00001 0.00000 0.00101 0.00101 3.02097 D49 -1.17240 -0.00001 0.00000 0.00078 0.00079 -1.17162 D50 -0.78797 0.00001 0.00000 0.00076 0.00076 -0.78721 D51 1.20378 0.00000 0.00000 0.00082 0.00082 1.20460 D52 -2.98858 0.00000 0.00000 0.00059 0.00059 -2.98798 D53 -0.00296 0.00001 0.00000 0.00304 0.00304 0.00008 D54 -1.82168 0.00001 0.00000 0.00048 0.00048 -1.82120 D55 1.84369 0.00001 0.00000 0.00238 0.00238 1.84607 D56 1.82093 0.00000 0.00000 0.00036 0.00036 1.82129 D57 0.00221 0.00000 0.00000 -0.00220 -0.00220 0.00001 D58 -2.61561 0.00000 0.00000 -0.00030 -0.00030 -2.61591 D59 -1.84835 0.00001 0.00000 0.00235 0.00235 -1.84601 D60 2.61611 0.00001 0.00000 -0.00021 -0.00021 2.61590 D61 -0.00170 0.00001 0.00000 0.00169 0.00169 -0.00001 D62 -1.86441 0.00000 0.00000 -0.00079 -0.00079 -1.86520 D63 1.25554 -0.00001 0.00000 -0.00073 -0.00072 1.25482 D64 2.73443 0.00000 0.00000 0.00024 0.00024 2.73467 D65 -0.42880 0.00000 0.00000 0.00031 0.00031 -0.42849 D66 0.07609 -0.00001 0.00000 -0.00162 -0.00162 0.07447 D67 -3.08714 -0.00001 0.00000 -0.00155 -0.00155 -3.08869 D68 1.86561 0.00000 0.00000 -0.00038 -0.00038 1.86523 D69 -1.25493 0.00001 0.00000 0.00011 0.00011 -1.25482 D70 -0.07321 -0.00001 0.00000 -0.00124 -0.00124 -0.07445 D71 3.08944 0.00000 0.00000 -0.00075 -0.00075 3.08870 D72 -2.73547 0.00001 0.00000 0.00080 0.00080 -2.73467 D73 0.42718 0.00001 0.00000 0.00129 0.00129 0.42848 D74 0.00293 0.00000 0.00000 -0.00296 -0.00296 -0.00003 D75 2.19601 0.00000 0.00000 -0.00345 -0.00345 2.19256 D76 -2.05896 0.00000 0.00000 -0.00354 -0.00354 -2.06250 D77 -2.18935 0.00000 0.00000 -0.00330 -0.00330 -2.19265 D78 0.00373 0.00000 0.00000 -0.00378 -0.00378 -0.00005 D79 2.03194 0.00000 0.00000 -0.00388 -0.00388 2.02807 D80 2.06594 -0.00001 0.00000 -0.00352 -0.00352 2.06242 D81 -2.02416 -0.00002 0.00000 -0.00401 -0.00401 -2.02817 D82 0.00405 -0.00001 0.00000 -0.00410 -0.00410 -0.00005 D83 0.12213 0.00000 0.00000 0.00021 0.00021 0.12234 D84 -3.03825 -0.00001 0.00000 -0.00024 -0.00024 -3.03848 D85 -0.12314 0.00000 0.00000 0.00079 0.00079 -0.12235 D86 3.03777 0.00000 0.00000 0.00072 0.00073 3.03849 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007139 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-9.292352D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612100 -1.180024 0.654319 2 6 0 0.744108 -1.433173 0.834985 3 6 0 -0.041426 1.114944 0.228557 4 6 0 -1.015259 0.127753 0.343100 5 1 0 -1.309009 -2.004253 0.519966 6 1 0 -2.021302 0.306273 -0.029857 7 6 0 1.300711 -1.065812 -1.356454 8 1 0 0.804641 -1.977545 -1.655316 9 6 0 0.899043 0.236766 -1.666421 10 1 0 0.034744 0.519152 -2.249436 11 1 0 -0.309836 2.091991 -0.166294 12 1 0 1.093367 -2.459758 0.916922 13 6 0 1.167808 1.073406 1.139508 14 1 0 1.989813 1.660867 0.721191 15 1 0 0.878981 1.591967 2.063155 16 6 0 1.615486 -0.378739 1.485079 17 1 0 2.669614 -0.544286 1.245907 18 1 0 1.534321 -0.533608 2.568999 19 6 0 2.120316 1.068939 -1.734688 20 6 0 2.774665 -1.052959 -1.229767 21 8 0 3.210690 0.270297 -1.368958 22 8 0 3.547363 -1.950198 -1.022332 23 8 0 2.258505 2.229295 -2.016881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391410 0.000000 3 C 2.402878 2.734542 0.000000 4 C 1.403451 2.402876 1.391409 0.000000 5 H 1.087698 2.154219 3.379509 2.159403 0.000000 6 H 2.159404 3.379514 2.154215 1.087699 2.479556 7 C 2.777606 2.290670 3.011526 3.110755 3.348472 8 H 2.824465 2.549824 3.718642 3.426073 3.033163 9 C 3.110736 3.011600 2.290551 2.777518 3.831181 10 H 3.425988 3.718659 2.549749 2.824348 3.980306 11 H 3.386864 3.813153 1.087461 2.148333 4.271828 12 H 2.148324 1.087461 3.813148 3.386855 2.477190 13 C 2.912289 2.560312 1.514530 2.508846 3.998805 14 H 3.852932 3.337337 2.160243 3.394679 4.935162 15 H 3.448489 3.267731 2.107237 2.947993 4.483474 16 C 2.508856 1.514515 2.560331 2.912297 3.482300 17 H 3.394670 2.160220 3.337331 3.852919 4.299760 18 H 2.948046 2.107239 3.267777 3.448533 3.800771 19 C 4.269810 3.841579 2.920543 3.877481 5.127206 20 C 3.877640 2.920775 3.841468 4.269837 4.543447 21 O 4.561886 3.720646 3.720449 4.561810 5.400860 22 O 4.550324 3.402232 4.882543 5.196133 5.095680 23 O 5.196069 4.882644 3.401978 4.550112 6.089801 6 7 8 9 10 6 H 0.000000 7 C 3.831221 0.000000 8 H 3.980439 1.080121 0.000000 9 C 3.348371 1.397900 2.216350 0.000000 10 H 3.033014 2.216348 2.679406 1.080121 0.000000 11 H 2.477200 3.739259 4.474412 2.674627 2.632876 12 H 4.271824 2.674756 2.632926 3.739340 4.474418 13 C 3.482288 3.289946 4.153460 2.940313 3.616071 14 H 4.299773 3.496605 4.504493 2.986392 3.735027 15 H 3.800705 4.351479 5.154994 3.968213 4.523506 16 C 3.998813 2.940317 3.616038 3.289999 4.153500 17 H 4.935151 2.986330 3.734896 3.496658 4.504538 18 H 4.483515 3.968248 4.523518 4.351533 5.155031 19 C 4.543249 2.317751 3.319392 1.479419 2.217396 20 C 5.127241 1.479444 2.217418 2.317761 3.319401 21 O 5.400762 2.330957 3.305127 2.330949 3.305118 22 O 6.089885 2.437462 2.814949 3.494462 4.465643 23 O 5.095393 3.494461 4.465641 2.437444 2.814922 11 12 13 14 15 11 H 0.000000 12 H 4.884747 0.000000 13 C 2.219474 3.540951 0.000000 14 H 2.502375 4.221549 1.093523 0.000000 15 H 2.575608 4.216193 1.097930 1.743434 0.000000 16 C 3.540961 2.219471 1.558384 2.209896 2.181809 17 H 4.221539 2.502362 2.209903 2.366465 2.904795 18 H 4.216220 2.575626 2.181804 2.904753 2.281100 19 C 3.067920 4.531816 3.027919 2.529575 4.029650 20 C 4.531648 3.068243 3.566074 3.433232 4.629534 21 O 4.142351 4.142645 3.333280 2.791585 4.354662 22 O 5.652440 3.168983 4.413391 4.301817 5.402539 23 O 3.168580 5.652607 3.533906 2.809332 4.353845 16 17 18 19 20 16 C 0.000000 17 H 1.093524 0.000000 18 H 1.097931 1.743438 0.000000 19 C 3.566164 3.433390 4.629607 0.000000 20 C 3.027979 2.529574 4.029739 2.277184 0.000000 21 O 3.333384 2.791743 4.354765 1.400180 1.400178 22 O 3.533942 2.809260 4.353931 3.414542 1.202135 23 O 4.413507 4.302040 5.402626 1.202147 3.414552 21 22 23 21 O 0.000000 22 O 2.272465 0.000000 23 O 2.272473 4.485359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.333025 -0.701620 -0.701365 2 6 0 -1.410601 -1.367269 0.099926 3 6 0 -1.410393 1.367273 0.100042 4 6 0 -2.332929 0.701831 -0.701290 5 1 0 -2.870346 -1.239594 -1.479156 6 1 0 -2.870199 1.239962 -1.479008 7 6 0 0.413871 -0.698945 -1.113257 8 1 0 0.126839 -1.339685 -1.934065 9 6 0 0.413870 0.698955 -1.113233 10 1 0 0.126831 1.339721 -1.934019 11 1 0 -1.284289 2.442374 -0.004010 12 1 0 -1.284632 -2.442373 -0.004265 13 6 0 -1.034771 0.779095 1.444199 14 1 0 -0.079967 1.183056 1.791987 15 1 0 -1.783240 1.140466 2.161593 16 6 0 -1.034864 -0.779289 1.444120 17 1 0 -0.080094 -1.183409 1.791818 18 1 0 -1.783346 -1.140634 2.161517 19 6 0 1.486313 1.138588 -0.193847 20 6 0 1.486348 -1.138596 -0.193880 21 8 0 2.035994 -0.000005 0.407783 22 8 0 1.877001 -2.242678 0.077272 23 8 0 1.876945 2.242681 0.077335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958747 0.8576476 0.6606195 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1666963679 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000774 -0.000020 0.000848 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=274795118. 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) = -612.679310960 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008145 0.000002457 0.000000286 2 6 -0.000013386 -0.000003682 -0.000003377 3 6 -0.000005526 -0.000003453 0.000005029 4 6 0.000000997 0.000000614 -0.000000204 5 1 -0.000000223 -0.000001165 -0.000002966 6 1 0.000000005 -0.000001297 -0.000004290 7 6 0.000013836 0.000001783 -0.000005021 8 1 0.000000605 0.000001542 -0.000000127 9 6 0.000003745 -0.000003112 0.000000286 10 1 0.000001605 -0.000000800 -0.000000323 11 1 0.000000123 -0.000000896 -0.000003171 12 1 0.000001202 -0.000000125 -0.000003054 13 6 -0.000000851 -0.000000016 0.000000727 14 1 -0.000001092 0.000000064 0.000000637 15 1 -0.000003294 -0.000000797 0.000000594 16 6 0.000000670 0.000003384 0.000003769 17 1 -0.000001407 0.000000397 0.000001657 18 1 -0.000002825 -0.000001582 0.000000454 19 6 0.000009631 0.000008132 -0.000002534 20 6 -0.000016002 0.000009781 0.000002252 21 8 -0.000004333 0.000001644 0.000000666 22 8 0.000007609 -0.000006386 0.000003755 23 8 0.000000767 -0.000006488 0.000004954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016002 RMS 0.000004549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011122 RMS 0.000001807 Search for a saddle point. Step number 49 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 14 18 24 25 27 28 29 31 32 34 36 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05629 0.00045 0.00255 0.00474 0.00945 Eigenvalues --- 0.01134 0.01242 0.01417 0.01787 0.02364 Eigenvalues --- 0.02471 0.02671 0.02879 0.03189 0.03240 Eigenvalues --- 0.03483 0.03726 0.03851 0.04048 0.04101 Eigenvalues --- 0.04126 0.04334 0.04588 0.04906 0.05918 Eigenvalues --- 0.06107 0.06508 0.06758 0.07717 0.08498 Eigenvalues --- 0.09231 0.09971 0.10522 0.10721 0.11343 Eigenvalues --- 0.12689 0.14302 0.17996 0.18797 0.19767 Eigenvalues --- 0.20801 0.22896 0.23425 0.24888 0.26027 Eigenvalues --- 0.27960 0.31564 0.33082 0.38458 0.38943 Eigenvalues --- 0.39080 0.39093 0.39132 0.39244 0.39344 Eigenvalues --- 0.39483 0.39627 0.39830 0.41052 0.45493 Eigenvalues --- 0.63118 0.68167 0.69266 Eigenvectors required to have negative eigenvalues: R8 R4 R2 D60 D34 1 0.59056 0.56850 0.15308 0.14774 0.13506 D6 D3 D20 D72 D33 1 -0.12029 -0.12002 0.11875 -0.11661 0.11125 RFO step: Lambda0=3.303670913D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016988 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 -0.00001 0.00000 0.00001 0.00001 2.62939 R2 2.65214 0.00000 0.00000 -0.00002 -0.00002 2.65211 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.32874 0.00000 0.00000 -0.00068 -0.00068 4.32806 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86202 0.00000 0.00000 0.00008 0.00008 2.86210 R7 2.62938 0.00000 0.00000 -0.00003 -0.00003 2.62935 R8 4.32851 0.00000 0.00000 0.00065 0.00065 4.32916 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86205 0.00000 0.00000 -0.00003 -0.00003 2.86202 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04113 0.00000 0.00000 0.00000 0.00000 2.04114 R13 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R14 2.79574 -0.00001 0.00000 -0.00010 -0.00010 2.79565 R15 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R16 2.79570 0.00000 0.00000 -0.00003 -0.00003 2.79567 R17 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R18 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R19 2.94492 0.00000 0.00000 0.00001 0.00001 2.94493 R20 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R21 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R22 2.64596 -0.00001 0.00000 -0.00002 -0.00002 2.64594 R23 2.27173 -0.00001 0.00000 -0.00002 -0.00002 2.27171 R24 2.64595 0.00000 0.00000 -0.00005 -0.00005 2.64591 R25 2.27171 0.00001 0.00000 0.00004 0.00004 2.27175 A1 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06953 A2 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 1.65434 0.00000 0.00000 0.00013 0.00013 1.65447 A5 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A6 2.08273 0.00000 0.00000 -0.00013 -0.00013 2.08260 A7 1.71675 0.00000 0.00000 -0.00009 -0.00009 1.71666 A8 1.73067 0.00000 0.00000 0.00019 0.00019 1.73086 A9 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 A10 1.65435 0.00000 0.00000 -0.00008 -0.00008 1.65427 A11 2.08816 0.00000 0.00000 0.00001 0.00001 2.08818 A12 2.08270 0.00000 0.00000 0.00009 0.00009 2.08278 A13 1.71673 0.00000 0.00000 -0.00001 -0.00001 1.71672 A14 1.73074 0.00000 0.00000 -0.00018 -0.00018 1.73056 A15 2.02651 0.00000 0.00000 0.00002 0.00002 2.02653 A16 2.06954 0.00000 0.00000 0.00002 0.00002 2.06956 A17 2.08825 0.00000 0.00000 -0.00002 -0.00002 2.08824 A18 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A19 1.58853 0.00000 0.00000 0.00005 0.00005 1.58858 A20 1.86685 0.00000 0.00000 0.00015 0.00015 1.86701 A21 1.73306 0.00000 0.00000 0.00000 0.00000 1.73306 A22 2.20585 0.00000 0.00000 -0.00005 -0.00005 2.20581 A23 2.08128 0.00000 0.00000 -0.00004 -0.00004 2.08124 A24 1.87252 0.00000 0.00000 -0.00002 -0.00002 1.87250 A25 1.86688 0.00000 0.00000 -0.00015 -0.00015 1.86673 A26 1.58857 0.00000 0.00000 -0.00004 -0.00004 1.58853 A27 1.73297 0.00000 0.00000 -0.00003 -0.00003 1.73294 A28 2.20585 0.00000 0.00000 -0.00001 -0.00001 2.20584 A29 1.87253 0.00000 0.00000 0.00003 0.00003 1.87256 A30 2.08127 0.00000 0.00000 0.00011 0.00011 2.08138 A31 1.93409 0.00000 0.00000 -0.00002 -0.00002 1.93407 A32 1.85772 0.00000 0.00000 0.00003 0.00003 1.85776 A33 1.96958 0.00000 0.00000 -0.00002 -0.00002 1.96955 A34 1.83986 0.00000 0.00000 -0.00002 -0.00002 1.83984 A35 1.94925 0.00000 0.00000 0.00002 0.00002 1.94927 A36 1.90618 0.00000 0.00000 0.00002 0.00002 1.90619 A37 1.96957 0.00000 0.00000 0.00001 0.00001 1.96958 A38 1.93408 0.00000 0.00000 0.00002 0.00002 1.93410 A39 1.85774 0.00000 0.00000 -0.00006 -0.00006 1.85768 A40 1.94926 0.00000 0.00000 -0.00002 -0.00002 1.94924 A41 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A42 1.83987 0.00000 0.00000 0.00003 0.00003 1.83990 A43 1.88595 0.00000 0.00000 -0.00004 -0.00004 1.88590 A44 2.27663 0.00000 0.00000 0.00005 0.00005 2.27668 A45 2.12041 0.00000 0.00000 0.00000 0.00000 2.12040 A46 1.88594 0.00000 0.00000 0.00002 0.00002 1.88596 A47 2.27664 0.00000 0.00000 -0.00003 -0.00003 2.27661 A48 2.12041 0.00000 0.00000 0.00001 0.00001 2.12042 A49 1.89918 0.00000 0.00000 0.00002 0.00002 1.89920 D1 -1.18205 0.00000 0.00000 -0.00010 -0.00010 -1.18214 D2 -2.97012 0.00000 0.00000 -0.00007 -0.00007 -2.97019 D3 0.62112 0.00000 0.00000 0.00018 0.00018 0.62130 D4 1.70715 0.00000 0.00000 -0.00010 -0.00010 1.70705 D5 -0.08092 0.00000 0.00000 -0.00008 -0.00008 -0.08100 D6 -2.77287 0.00000 0.00000 0.00017 0.00017 -2.77270 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.89059 0.00000 0.00000 -0.00002 -0.00002 2.89058 D9 -2.89053 0.00000 0.00000 -0.00003 -0.00003 -2.89056 D10 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D11 -1.23163 0.00000 0.00000 -0.00007 -0.00007 -1.23170 D12 1.01521 0.00000 0.00000 -0.00006 -0.00006 1.01515 D13 2.95937 0.00000 0.00000 -0.00004 -0.00004 2.95934 D14 0.87895 0.00000 0.00000 -0.00003 -0.00003 0.87892 D15 3.12580 0.00000 0.00000 -0.00002 -0.00002 3.12577 D16 -1.21323 0.00000 0.00000 0.00000 0.00000 -1.21323 D17 2.94391 0.00000 0.00000 0.00000 0.00000 2.94391 D18 -1.09243 0.00000 0.00000 0.00000 0.00000 -1.09242 D19 0.85173 0.00000 0.00000 0.00003 0.00003 0.85176 D20 -0.58784 0.00000 0.00000 -0.00045 -0.00045 -0.58829 D21 -2.78861 0.00000 0.00000 -0.00046 -0.00046 -2.78907 D22 1.50276 0.00000 0.00000 -0.00048 -0.00048 1.50228 D23 1.17163 0.00000 0.00000 -0.00022 -0.00022 1.17141 D24 -1.02914 0.00000 0.00000 -0.00023 -0.00023 -1.02937 D25 -3.02096 0.00000 0.00000 -0.00024 -0.00024 -3.02120 D26 2.98798 0.00000 0.00000 -0.00022 -0.00022 2.98776 D27 0.78721 0.00000 0.00000 -0.00023 -0.00023 0.78698 D28 -1.20461 0.00000 0.00000 -0.00024 -0.00024 -1.20486 D29 1.18209 0.00000 0.00000 -0.00013 -0.00013 1.18195 D30 -1.70711 0.00000 0.00000 -0.00015 -0.00015 -1.70726 D31 2.97015 0.00000 0.00000 -0.00019 -0.00019 2.96995 D32 0.08095 0.00000 0.00000 -0.00021 -0.00021 0.08074 D33 -0.62117 0.00000 0.00000 0.00010 0.00010 -0.62107 D34 2.77281 0.00000 0.00000 0.00009 0.00009 2.77290 D35 -1.01536 0.00000 0.00000 -0.00002 -0.00002 -1.01538 D36 1.23151 0.00000 0.00000 -0.00010 -0.00010 1.23141 D37 -2.95950 0.00000 0.00000 0.00000 0.00000 -2.95950 D38 -3.12596 0.00000 0.00000 -0.00002 -0.00002 -3.12597 D39 -0.87909 0.00000 0.00000 -0.00009 -0.00009 -0.87918 D40 1.21308 0.00000 0.00000 0.00001 0.00001 1.21310 D41 1.09227 0.00000 0.00000 0.00001 0.00001 1.09228 D42 -2.94405 0.00000 0.00000 -0.00006 -0.00006 -2.94411 D43 -0.85187 0.00000 0.00000 0.00004 0.00004 -0.85184 D44 2.78867 0.00000 0.00000 -0.00040 -0.00040 2.78827 D45 -1.50270 0.00000 0.00000 -0.00042 -0.00042 -1.50311 D46 0.58790 0.00000 0.00000 -0.00039 -0.00039 0.58751 D47 1.02915 0.00000 0.00000 -0.00022 -0.00022 1.02893 D48 3.02097 0.00000 0.00000 -0.00024 -0.00024 3.02073 D49 -1.17162 0.00000 0.00000 -0.00021 -0.00021 -1.17183 D50 -0.78721 0.00000 0.00000 -0.00012 -0.00012 -0.78733 D51 1.20460 0.00000 0.00000 -0.00013 -0.00013 1.20447 D52 -2.98798 0.00000 0.00000 -0.00011 -0.00011 -2.98809 D53 0.00008 0.00000 0.00000 0.00005 0.00005 0.00013 D54 -1.82120 0.00000 0.00000 0.00024 0.00024 -1.82095 D55 1.84607 0.00000 0.00000 -0.00003 -0.00003 1.84605 D56 1.82129 0.00000 0.00000 0.00022 0.00022 1.82151 D57 0.00001 0.00000 0.00000 0.00041 0.00041 0.00042 D58 -2.61591 0.00000 0.00000 0.00014 0.00014 -2.61576 D59 -1.84601 0.00000 0.00000 0.00000 0.00000 -1.84600 D60 2.61590 0.00000 0.00000 0.00020 0.00020 2.61610 D61 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D62 -1.86520 0.00000 0.00000 -0.00013 -0.00013 -1.86534 D63 1.25482 0.00000 0.00000 -0.00015 -0.00015 1.25467 D64 2.73467 0.00000 0.00000 -0.00018 -0.00018 2.73450 D65 -0.42849 0.00000 0.00000 -0.00019 -0.00019 -0.42868 D66 0.07447 0.00000 0.00000 0.00003 0.00003 0.07450 D67 -3.08869 0.00000 0.00000 0.00001 0.00001 -3.08868 D68 1.86523 0.00000 0.00000 -0.00006 -0.00006 1.86516 D69 -1.25482 0.00000 0.00000 -0.00001 -0.00001 -1.25483 D70 -0.07445 0.00000 0.00000 0.00011 0.00011 -0.07434 D71 3.08870 0.00000 0.00000 0.00016 0.00016 3.08885 D72 -2.73467 0.00000 0.00000 -0.00010 -0.00010 -2.73477 D73 0.42848 0.00000 0.00000 -0.00005 -0.00005 0.42842 D74 -0.00003 0.00000 0.00000 0.00054 0.00054 0.00050 D75 2.19256 0.00000 0.00000 0.00057 0.00057 2.19313 D76 -2.06250 0.00000 0.00000 0.00060 0.00060 -2.06190 D77 -2.19265 0.00000 0.00000 0.00057 0.00057 -2.19208 D78 -0.00005 0.00000 0.00000 0.00060 0.00060 0.00055 D79 2.02807 0.00000 0.00000 0.00063 0.00063 2.02870 D80 2.06242 0.00000 0.00000 0.00057 0.00057 2.06299 D81 -2.02817 0.00000 0.00000 0.00060 0.00060 -2.02756 D82 -0.00005 0.00000 0.00000 0.00064 0.00064 0.00059 D83 0.12234 0.00000 0.00000 -0.00009 -0.00009 0.12225 D84 -3.03848 0.00000 0.00000 -0.00014 -0.00014 -3.03862 D85 -0.12235 0.00000 0.00000 0.00004 0.00004 -0.12231 D86 3.03849 0.00000 0.00000 0.00005 0.00005 3.03854 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.073867D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2907 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2021 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1775 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.648 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7865 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.642 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.3315 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3626 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.1599 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.1113 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7873 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.643 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3297 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3614 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1643 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.1104 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5762 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6481 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1772 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.0163 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9627 -DE/DX = 0.0 ! ! A21 A(2,7,20) 99.2972 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3861 -DE/DX = 0.0 ! ! A23 A(8,7,20) 119.2483 -DE/DX = 0.0 ! ! A24 A(9,7,20) 107.2873 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.9646 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0183 -DE/DX = 0.0 ! ! A27 A(3,9,19) 99.2916 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.386 -DE/DX = 0.0 ! ! A29 A(7,9,19) 107.288 -DE/DX = 0.0 ! ! A30 A(10,9,19) 119.2483 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8151 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.4398 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8486 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4164 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6836 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.216 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8481 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.8143 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.4409 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6841 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2155 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.4165 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.0569 -DE/DX = 0.0 ! ! A44 A(9,19,23) 130.4415 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.4903 -DE/DX = 0.0 ! ! A46 A(7,20,21) 108.0562 -DE/DX = 0.0 ! ! A47 A(7,20,22) 130.442 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.4905 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7263 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1754 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.5877 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8125 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6366 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -158.8735 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6188 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5674 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.1674 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 169.5595 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3602 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0949 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -69.513 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.6737 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.5916 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 48.8006 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6808 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.7754 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.1016 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.1292 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -58.9654 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.0884 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.1984 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1039 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.0192 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7286 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8102 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.177 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6382 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.5907 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8706 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.1757 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5602 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -169.567 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1042 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3683 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 69.5046 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5825 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6817 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -48.8088 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7792 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.0982 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6843 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.966 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.0887 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.1288 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1039 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.1988 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0046 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.347 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 105.7722 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.352 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -149.8804 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -105.7683 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 149.8801 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0007 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -106.8684 -DE/DX = 0.0 ! ! D63 D(2,7,20,22) 71.8958 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 156.6852 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) -24.5506 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) 4.2668 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) -176.9691 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) 106.8695 -DE/DX = 0.0 ! ! D69 D(3,9,19,23) -71.8956 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -4.2656 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) 176.9692 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -156.685 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) 24.5498 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.002 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 125.6247 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1727 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -125.6296 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.003 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.1996 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.168 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2053 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0027 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 7.0097 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -174.0924 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -7.0101 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) 174.0929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612100 -1.180024 0.654319 2 6 0 0.744108 -1.433173 0.834985 3 6 0 -0.041426 1.114944 0.228557 4 6 0 -1.015259 0.127753 0.343100 5 1 0 -1.309009 -2.004253 0.519966 6 1 0 -2.021302 0.306273 -0.029857 7 6 0 1.300711 -1.065812 -1.356454 8 1 0 0.804641 -1.977545 -1.655316 9 6 0 0.899043 0.236766 -1.666421 10 1 0 0.034744 0.519152 -2.249436 11 1 0 -0.309836 2.091991 -0.166294 12 1 0 1.093367 -2.459758 0.916922 13 6 0 1.167808 1.073406 1.139508 14 1 0 1.989813 1.660867 0.721191 15 1 0 0.878981 1.591967 2.063155 16 6 0 1.615486 -0.378739 1.485079 17 1 0 2.669614 -0.544286 1.245907 18 1 0 1.534321 -0.533608 2.568999 19 6 0 2.120316 1.068939 -1.734688 20 6 0 2.774665 -1.052959 -1.229767 21 8 0 3.210690 0.270297 -1.368958 22 8 0 3.547363 -1.950198 -1.022332 23 8 0 2.258505 2.229295 -2.016881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391410 0.000000 3 C 2.402878 2.734542 0.000000 4 C 1.403451 2.402876 1.391409 0.000000 5 H 1.087698 2.154219 3.379509 2.159403 0.000000 6 H 2.159404 3.379514 2.154215 1.087699 2.479556 7 C 2.777606 2.290670 3.011526 3.110755 3.348472 8 H 2.824465 2.549824 3.718642 3.426073 3.033163 9 C 3.110736 3.011600 2.290551 2.777518 3.831181 10 H 3.425988 3.718659 2.549749 2.824348 3.980306 11 H 3.386864 3.813153 1.087461 2.148333 4.271828 12 H 2.148324 1.087461 3.813148 3.386855 2.477190 13 C 2.912289 2.560312 1.514530 2.508846 3.998805 14 H 3.852932 3.337337 2.160243 3.394679 4.935162 15 H 3.448489 3.267731 2.107237 2.947993 4.483474 16 C 2.508856 1.514515 2.560331 2.912297 3.482300 17 H 3.394670 2.160220 3.337331 3.852919 4.299760 18 H 2.948046 2.107239 3.267777 3.448533 3.800771 19 C 4.269810 3.841579 2.920543 3.877481 5.127206 20 C 3.877640 2.920775 3.841468 4.269837 4.543447 21 O 4.561886 3.720646 3.720449 4.561810 5.400860 22 O 4.550324 3.402232 4.882543 5.196133 5.095680 23 O 5.196069 4.882644 3.401978 4.550112 6.089801 6 7 8 9 10 6 H 0.000000 7 C 3.831221 0.000000 8 H 3.980439 1.080121 0.000000 9 C 3.348371 1.397900 2.216350 0.000000 10 H 3.033014 2.216348 2.679406 1.080121 0.000000 11 H 2.477200 3.739259 4.474412 2.674627 2.632876 12 H 4.271824 2.674756 2.632926 3.739340 4.474418 13 C 3.482288 3.289946 4.153460 2.940313 3.616071 14 H 4.299773 3.496605 4.504493 2.986392 3.735027 15 H 3.800705 4.351479 5.154994 3.968213 4.523506 16 C 3.998813 2.940317 3.616038 3.289999 4.153500 17 H 4.935151 2.986330 3.734896 3.496658 4.504538 18 H 4.483515 3.968248 4.523518 4.351533 5.155031 19 C 4.543249 2.317751 3.319392 1.479419 2.217396 20 C 5.127241 1.479444 2.217418 2.317761 3.319401 21 O 5.400762 2.330957 3.305127 2.330949 3.305118 22 O 6.089885 2.437462 2.814949 3.494462 4.465643 23 O 5.095393 3.494461 4.465641 2.437444 2.814922 11 12 13 14 15 11 H 0.000000 12 H 4.884747 0.000000 13 C 2.219474 3.540951 0.000000 14 H 2.502375 4.221549 1.093523 0.000000 15 H 2.575608 4.216193 1.097930 1.743434 0.000000 16 C 3.540961 2.219471 1.558384 2.209896 2.181809 17 H 4.221539 2.502362 2.209903 2.366465 2.904795 18 H 4.216220 2.575626 2.181804 2.904753 2.281100 19 C 3.067920 4.531816 3.027919 2.529575 4.029650 20 C 4.531648 3.068243 3.566074 3.433232 4.629534 21 O 4.142351 4.142645 3.333280 2.791585 4.354662 22 O 5.652440 3.168983 4.413391 4.301817 5.402539 23 O 3.168580 5.652607 3.533906 2.809332 4.353845 16 17 18 19 20 16 C 0.000000 17 H 1.093524 0.000000 18 H 1.097931 1.743438 0.000000 19 C 3.566164 3.433390 4.629607 0.000000 20 C 3.027979 2.529574 4.029739 2.277184 0.000000 21 O 3.333384 2.791743 4.354765 1.400180 1.400178 22 O 3.533942 2.809260 4.353931 3.414542 1.202135 23 O 4.413507 4.302040 5.402626 1.202147 3.414552 21 22 23 21 O 0.000000 22 O 2.272465 0.000000 23 O 2.272473 4.485359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.333025 -0.701620 -0.701365 2 6 0 -1.410601 -1.367269 0.099926 3 6 0 -1.410393 1.367273 0.100042 4 6 0 -2.332929 0.701831 -0.701290 5 1 0 -2.870346 -1.239594 -1.479156 6 1 0 -2.870199 1.239962 -1.479008 7 6 0 0.413871 -0.698945 -1.113257 8 1 0 0.126839 -1.339685 -1.934065 9 6 0 0.413870 0.698955 -1.113233 10 1 0 0.126831 1.339721 -1.934019 11 1 0 -1.284289 2.442374 -0.004010 12 1 0 -1.284632 -2.442373 -0.004265 13 6 0 -1.034771 0.779095 1.444199 14 1 0 -0.079967 1.183056 1.791987 15 1 0 -1.783240 1.140466 2.161593 16 6 0 -1.034864 -0.779289 1.444120 17 1 0 -0.080094 -1.183409 1.791818 18 1 0 -1.783346 -1.140634 2.161517 19 6 0 1.486313 1.138588 -0.193847 20 6 0 1.486348 -1.138596 -0.193880 21 8 0 2.035994 -0.000005 0.407783 22 8 0 1.877001 -2.242678 0.077272 23 8 0 1.876945 2.242681 0.077335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958747 0.8576476 0.6606195 ********************************************************************** 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) (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) (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 -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44885 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58960 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89332 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99969 1.00646 Alpha virt. eigenvalues -- 1.03241 1.07038 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16471 1.17526 1.21529 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27616 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39707 1.43768 1.47163 1.47351 Alpha virt. eigenvalues -- 1.48137 1.50625 1.51623 1.60111 1.62366 Alpha virt. eigenvalues -- 1.68558 1.70752 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80424 1.80957 1.83289 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85174 1.87087 1.89812 Alpha virt. eigenvalues -- 1.94858 1.95140 1.95989 1.98226 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06699 2.09127 2.09851 Alpha virt. eigenvalues -- 2.14601 2.15955 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42319 2.44866 2.50041 Alpha virt. eigenvalues -- 2.52768 2.55807 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67468 2.69512 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82334 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99702 3.02484 3.09372 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04690 4.11118 4.12092 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29798 4.37614 4.39941 4.48849 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73811 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899050 0.538856 -0.039100 0.514816 0.370492 -0.047983 2 C 0.538856 4.979764 -0.022525 -0.039099 -0.048887 0.005577 3 C -0.039100 -0.022525 4.979796 0.538843 0.005577 -0.048888 4 C 0.514816 -0.039099 0.538843 4.899076 -0.047984 0.370491 5 H 0.370492 -0.048887 0.005577 -0.047984 0.585941 -0.006811 6 H -0.047983 0.005577 -0.048888 0.370491 -0.006811 0.585941 7 C -0.010263 0.099027 -0.016545 -0.028564 0.000790 -0.000162 8 H -0.004736 -0.010202 0.000915 -0.000017 0.000776 -0.000002 9 C -0.028562 -0.016542 0.099042 -0.010272 -0.000162 0.000789 10 H -0.000017 0.000915 -0.010206 -0.004737 -0.000002 0.000776 11 H 0.006560 0.000205 0.364983 -0.039219 -0.000125 -0.006820 12 H -0.039221 0.364986 0.000205 0.006560 -0.006820 -0.000125 13 C -0.029367 -0.033533 0.381304 -0.031818 -0.000144 0.005150 14 H 0.000809 0.001458 -0.031112 0.003526 0.000013 -0.000168 15 H 0.001710 0.001985 -0.038407 -0.006105 -0.000004 -0.000045 16 C -0.031817 0.381309 -0.033533 -0.029367 0.005150 -0.000144 17 H 0.003525 -0.031111 0.001458 0.000809 -0.000168 0.000013 18 H -0.006105 -0.038408 0.001986 0.001709 -0.000045 -0.000004 19 C 0.000411 -0.000146 -0.001989 0.000628 0.000006 -0.000021 20 C 0.000628 -0.001986 -0.000146 0.000411 -0.000021 0.000006 21 O -0.000002 -0.001345 -0.001346 -0.000002 0.000000 0.000000 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.010263 -0.004736 -0.028562 -0.000017 0.006560 -0.039221 2 C 0.099027 -0.010202 -0.016542 0.000915 0.000205 0.364986 3 C -0.016545 0.000915 0.099042 -0.010206 0.364983 0.000205 4 C -0.028564 -0.000017 -0.010272 -0.004737 -0.039219 0.006560 5 H 0.000790 0.000776 -0.000162 -0.000002 -0.000125 -0.006820 6 H -0.000162 -0.000002 0.000789 0.000776 -0.006820 -0.000125 7 C 5.385448 0.365868 0.356872 -0.031302 0.001322 -0.011797 8 H 0.365868 0.528279 -0.031301 -0.002775 -0.000033 -0.000684 9 C 0.356872 -0.031301 5.385446 0.365871 -0.011803 0.001322 10 H -0.031302 -0.002775 0.365871 0.528280 -0.000684 -0.000033 11 H 0.001322 -0.000033 -0.011803 -0.000684 0.562643 -0.000003 12 H -0.011797 -0.000684 0.001322 -0.000033 -0.000003 0.562651 13 C -0.009484 0.000096 -0.004650 0.000908 -0.045514 0.004806 14 H 0.000913 -0.000021 -0.008220 0.000148 -0.000898 -0.000129 15 H 0.000118 0.000005 0.001864 -0.000035 -0.000810 -0.000103 16 C -0.004645 0.000908 -0.009482 0.000096 0.004806 -0.045515 17 H -0.008221 0.000148 0.000913 -0.000021 -0.000129 -0.000899 18 H 0.001864 -0.000035 0.000118 0.000005 -0.000103 -0.000810 19 C -0.029124 0.004090 0.327330 -0.029701 -0.000329 -0.000007 20 C 0.327342 -0.029700 -0.029125 0.004090 -0.000007 -0.000329 21 O -0.098226 0.002656 -0.098223 0.002656 0.000042 0.000042 22 O -0.074050 0.000190 0.003831 -0.000034 0.000000 0.002158 23 O 0.003832 -0.000034 -0.074052 0.000190 0.002160 0.000000 13 14 15 16 17 18 1 C -0.029367 0.000809 0.001710 -0.031817 0.003525 -0.006105 2 C -0.033533 0.001458 0.001985 0.381309 -0.031111 -0.038408 3 C 0.381304 -0.031112 -0.038407 -0.033533 0.001458 0.001986 4 C -0.031818 0.003526 -0.006105 -0.029367 0.000809 0.001709 5 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 6 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 7 C -0.009484 0.000913 0.000118 -0.004645 -0.008221 0.001864 8 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 9 C -0.004650 -0.008220 0.001864 -0.009482 0.000913 0.000118 10 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 11 H -0.045514 -0.000898 -0.000810 0.004806 -0.000129 -0.000103 12 H 0.004806 -0.000129 -0.000103 -0.045515 -0.000899 -0.000810 13 C 5.081287 0.360083 0.376814 0.321507 -0.026269 -0.032829 14 H 0.360083 0.544449 -0.035937 -0.026269 -0.008526 0.003827 15 H 0.376814 -0.035937 0.572291 -0.032828 0.003827 -0.012212 16 C 0.321507 -0.026269 -0.032828 5.081275 0.360082 0.376815 17 H -0.026269 -0.008526 0.003827 0.360082 0.544452 -0.035938 18 H -0.032829 0.003827 -0.012212 0.376815 -0.035938 0.572294 19 C -0.004081 0.007964 0.000185 0.000600 -0.000192 -0.000058 20 C 0.000600 -0.000192 -0.000058 -0.004080 0.007964 0.000185 21 O 0.001221 -0.000003 0.000040 0.001219 -0.000005 0.000040 22 O 0.000024 -0.000014 -0.000001 -0.003710 0.004251 -0.000021 23 O -0.003710 0.004249 -0.000021 0.000024 -0.000013 -0.000001 19 20 21 22 23 1 C 0.000411 0.000628 -0.000002 0.000156 0.000003 2 C -0.000146 -0.001986 -0.001345 -0.000622 0.000013 3 C -0.001989 -0.000146 -0.001346 0.000013 -0.000623 4 C 0.000628 0.000411 -0.000002 0.000003 0.000156 5 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 6 H -0.000021 0.000006 0.000000 0.000000 -0.000001 7 C -0.029124 0.327342 -0.098226 -0.074050 0.003832 8 H 0.004090 -0.029700 0.002656 0.000190 -0.000034 9 C 0.327330 -0.029125 -0.098223 0.003831 -0.074052 10 H -0.029701 0.004090 0.002656 -0.000034 0.000190 11 H -0.000329 -0.000007 0.000042 0.000000 0.002160 12 H -0.000007 -0.000329 0.000042 0.002158 0.000000 13 C -0.004081 0.000600 0.001221 0.000024 -0.003710 14 H 0.007964 -0.000192 -0.000003 -0.000014 0.004249 15 H 0.000185 -0.000058 0.000040 -0.000001 -0.000021 16 C 0.000600 -0.004080 0.001219 -0.003710 0.000024 17 H -0.000192 0.007964 -0.000005 0.004251 -0.000013 18 H -0.000058 0.000185 0.000040 -0.000021 -0.000001 19 C 4.324130 -0.024537 0.209101 -0.000008 0.590926 20 C -0.024537 4.324120 0.209101 0.590935 -0.000008 21 O 0.209101 0.209101 8.376162 -0.063853 -0.063852 22 O -0.000008 0.590935 -0.063853 7.998500 -0.000030 23 O 0.590926 -0.000008 -0.063852 -0.000030 7.998523 Mulliken charges: 1 1 C -0.099842 2 C -0.129690 3 C -0.129703 4 C -0.099844 5 H 0.142429 6 H 0.142429 7 C -0.221013 8 H 0.175609 9 C -0.221004 10 H 0.175613 11 H 0.163754 12 H 0.163745 13 C -0.312400 14 H 0.184051 15 H 0.167728 16 C -0.312399 17 H 0.184050 18 H 0.167727 19 C 0.624821 20 C 0.624808 21 O -0.475423 22 O -0.457718 23 O -0.457730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042587 2 C 0.034055 3 C 0.034051 4 C 0.042586 7 C -0.045404 9 C -0.045390 13 C 0.039379 16 C 0.039378 19 C 0.624821 20 C 0.624808 21 O -0.475423 22 O -0.457718 23 O -0.457730 Electronic spatial extent (au): = 1897.9485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3050 Y= 0.0000 Z= -1.6314 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4260 YY= -81.7946 ZZ= -68.4206 XY= 0.0002 XZ= -1.7992 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2123 YY= -4.5809 ZZ= 8.7932 XY= 0.0002 XZ= -1.7992 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6058 YYY= -0.0002 ZZZ= 0.8659 XYY= -26.9248 XXY= 0.0000 XXZ= -10.7844 XZZ= 0.2122 YZZ= 0.0000 YYZ= -4.0865 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8939 YYYY= -844.9392 ZZZZ= -410.8853 XXXY= 0.0013 XXXZ= 8.2169 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= 4.2193 ZZZY= 0.0008 XXYY= -374.7167 XXZZ= -253.6046 YYZZ= -189.1897 XXYZ= -0.0013 YYXZ= 0.9346 ZZXY= -0.0002 N-N= 8.141666963679D+02 E-N=-3.055686484083D+03 KE= 6.071046027040D+02 1\1\GINC-CX1-15-34-2\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\15-Mar-2 014\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity \\opt_da_ts_2_631g\\0,1\C,-0.6120995626,-1.1800237485,0.6543186127\C,0 .7441075169,-1.4331732056,0.8349851266\C,-0.0414255082,1.114944385,0.2 285571941\C,-1.0152589302,0.1277529516,0.3430995973\H,-1.3090090481,-2 .0042533439,0.5199656403\H,-2.0213023933,0.3062728231,-0.029857096\C,1 .3007113174,-1.0658116492,-1.356454284\H,0.8046412492,-1.9775448096,-1 .6553156669\C,0.8990426901,0.2367657669,-1.666421344\H,0.0347439501,0. 5191523152,-2.2494359097\H,-0.3098360299,2.0919907593,-0.1662944188\H, 1.0933671088,-2.4597580792,0.9169221004\C,1.1678079782,1.0734062049,1. 1395078815\H,1.9898128317,1.6608672033,0.7211907369\H,0.8789813976,1.5 919668993,2.0631552427\C,1.6154863512,-0.378738617,1.4850794268\H,2.66 96137981,-0.5442860526,1.2459068347\H,1.5343210119,-0.5336081281,2.568 9985448\C,2.1203162991,1.0689386667,-1.7346876096\C,2.7746646872,-1.05 29594017,-1.2297666658\O,3.2106903913,0.2702968981,-1.3689577888\O,3.5 473627035,-1.9501982537,-1.022331955\O,2.25850502,2.2292950258,-2.0168 812603\\Version=ES64L-G09RevD.01\State=1-A\HF=-612.679311\RMSD=3.323e- 09\RMSF=4.549e-06\Dipole=-1.984768,-0.4197992,0.8078281\Quadrupole=-1. 3261538,-2.2676188,3.5937726,1.5235273,3.7073221,2.8087261\PG=C01 [X(C 10H10O3)]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 3 hours 22 minutes 6.6 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 19:18:31 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ---------------- opt_da_ts_2_631g ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6120995626,-1.1800237485,0.6543186127 C,0,0.7441075169,-1.4331732056,0.8349851266 C,0,-0.0414255082,1.114944385,0.2285571941 C,0,-1.0152589302,0.1277529516,0.3430995973 H,0,-1.3090090481,-2.0042533439,0.5199656403 H,0,-2.0213023933,0.3062728231,-0.029857096 C,0,1.3007113174,-1.0658116492,-1.356454284 H,0,0.8046412492,-1.9775448096,-1.6553156669 C,0,0.8990426901,0.2367657669,-1.666421344 H,0,0.0347439501,0.5191523152,-2.2494359097 H,0,-0.3098360299,2.0919907593,-0.1662944188 H,0,1.0933671088,-2.4597580792,0.9169221004 C,0,1.1678079782,1.0734062049,1.1395078815 H,0,1.9898128317,1.6608672033,0.7211907369 H,0,0.8789813976,1.5919668993,2.0631552427 C,0,1.6154863512,-0.378738617,1.4850794268 H,0,2.6696137981,-0.5442860526,1.2459068347 H,0,1.5343210119,-0.5336081281,2.5689985448 C,0,2.1203162991,1.0689386667,-1.7346876096 C,0,2.7746646872,-1.0529594017,-1.2297666658 O,0,3.2106903913,0.2702968981,-1.3689577888 O,0,3.5473627035,-1.9501982537,-1.022331955 O,0,2.25850502,2.2292950258,-2.0168812603 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2907 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2906 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3979 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4794 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0801 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4794 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0935 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0979 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0935 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0979 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4002 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2021 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5759 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1775 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.648 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 94.7865 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.642 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.3315 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.3626 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 99.1599 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.1113 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 94.7873 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.643 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.3297 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.3614 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 99.1643 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.1104 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5762 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6481 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1772 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 91.0163 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 106.9627 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 99.2972 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.3861 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 119.2483 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 107.2873 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 106.9646 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 91.0183 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 99.2916 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.386 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 107.288 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 119.2483 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.8151 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 106.4398 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8486 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.4164 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 111.6836 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.216 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 112.8481 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.8143 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 106.4409 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 111.6841 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.2155 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 105.4165 calculate D2E/DX2 analytically ! ! A43 A(9,19,21) 108.0569 calculate D2E/DX2 analytically ! ! A44 A(9,19,23) 130.4415 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.4903 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 108.0562 calculate D2E/DX2 analytically ! ! A47 A(7,20,22) 130.442 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 121.4905 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 108.8148 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -67.7263 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -170.1754 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.5877 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 97.8125 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -4.6366 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -158.8735 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0017 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6188 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6154 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0016 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -70.5674 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.1674 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 169.5595 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 50.3602 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.0949 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -69.513 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 168.6737 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.5916 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 48.8006 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6808 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -159.7754 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 86.1016 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.1292 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -58.9654 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -173.0884 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 171.1984 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.1039 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.0192 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 67.7286 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -97.8102 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 170.177 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) 4.6382 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.5907 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 158.8706 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.1757 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 70.5602 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -169.567 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1042 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -50.3683 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 69.5046 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.5825 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -168.6817 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -48.8088 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 159.7792 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -86.0982 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6843 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 58.966 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 173.0887 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.1288 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.1039 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.0187 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -171.1988 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0046 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -104.347 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 105.7722 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 104.352 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0004 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -149.8804 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -105.7683 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 149.8801 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0007 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -106.8684 calculate D2E/DX2 analytically ! ! D63 D(2,7,20,22) 71.8958 calculate D2E/DX2 analytically ! ! D64 D(8,7,20,21) 156.6852 calculate D2E/DX2 analytically ! ! D65 D(8,7,20,22) -24.5506 calculate D2E/DX2 analytically ! ! D66 D(9,7,20,21) 4.2668 calculate D2E/DX2 analytically ! ! D67 D(9,7,20,22) -176.9691 calculate D2E/DX2 analytically ! ! D68 D(3,9,19,21) 106.8695 calculate D2E/DX2 analytically ! ! D69 D(3,9,19,23) -71.8956 calculate D2E/DX2 analytically ! ! D70 D(7,9,19,21) -4.2656 calculate D2E/DX2 analytically ! ! D71 D(7,9,19,23) 176.9692 calculate D2E/DX2 analytically ! ! D72 D(10,9,19,21) -156.685 calculate D2E/DX2 analytically ! ! D73 D(10,9,19,23) 24.5498 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.002 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 125.6247 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -118.1727 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -125.6296 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.003 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.1996 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 118.168 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.2053 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0027 calculate D2E/DX2 analytically ! ! D83 D(9,19,21,20) 7.0097 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) -174.0924 calculate D2E/DX2 analytically ! ! D85 D(7,20,21,19) -7.0101 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) 174.0929 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.612100 -1.180024 0.654319 2 6 0 0.744108 -1.433173 0.834985 3 6 0 -0.041426 1.114944 0.228557 4 6 0 -1.015259 0.127753 0.343100 5 1 0 -1.309009 -2.004253 0.519966 6 1 0 -2.021302 0.306273 -0.029857 7 6 0 1.300711 -1.065812 -1.356454 8 1 0 0.804641 -1.977545 -1.655316 9 6 0 0.899043 0.236766 -1.666421 10 1 0 0.034744 0.519152 -2.249436 11 1 0 -0.309836 2.091991 -0.166294 12 1 0 1.093367 -2.459758 0.916922 13 6 0 1.167808 1.073406 1.139508 14 1 0 1.989813 1.660867 0.721191 15 1 0 0.878981 1.591967 2.063155 16 6 0 1.615486 -0.378739 1.485079 17 1 0 2.669614 -0.544286 1.245907 18 1 0 1.534321 -0.533608 2.568999 19 6 0 2.120316 1.068939 -1.734688 20 6 0 2.774665 -1.052959 -1.229767 21 8 0 3.210690 0.270297 -1.368958 22 8 0 3.547363 -1.950198 -1.022332 23 8 0 2.258505 2.229295 -2.016881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391410 0.000000 3 C 2.402878 2.734542 0.000000 4 C 1.403451 2.402876 1.391409 0.000000 5 H 1.087698 2.154219 3.379509 2.159403 0.000000 6 H 2.159404 3.379514 2.154215 1.087699 2.479556 7 C 2.777606 2.290670 3.011526 3.110755 3.348472 8 H 2.824465 2.549824 3.718642 3.426073 3.033163 9 C 3.110736 3.011600 2.290551 2.777518 3.831181 10 H 3.425988 3.718659 2.549749 2.824348 3.980306 11 H 3.386864 3.813153 1.087461 2.148333 4.271828 12 H 2.148324 1.087461 3.813148 3.386855 2.477190 13 C 2.912289 2.560312 1.514530 2.508846 3.998805 14 H 3.852932 3.337337 2.160243 3.394679 4.935162 15 H 3.448489 3.267731 2.107237 2.947993 4.483474 16 C 2.508856 1.514515 2.560331 2.912297 3.482300 17 H 3.394670 2.160220 3.337331 3.852919 4.299760 18 H 2.948046 2.107239 3.267777 3.448533 3.800771 19 C 4.269810 3.841579 2.920543 3.877481 5.127206 20 C 3.877640 2.920775 3.841468 4.269837 4.543447 21 O 4.561886 3.720646 3.720449 4.561810 5.400860 22 O 4.550324 3.402232 4.882543 5.196133 5.095680 23 O 5.196069 4.882644 3.401978 4.550112 6.089801 6 7 8 9 10 6 H 0.000000 7 C 3.831221 0.000000 8 H 3.980439 1.080121 0.000000 9 C 3.348371 1.397900 2.216350 0.000000 10 H 3.033014 2.216348 2.679406 1.080121 0.000000 11 H 2.477200 3.739259 4.474412 2.674627 2.632876 12 H 4.271824 2.674756 2.632926 3.739340 4.474418 13 C 3.482288 3.289946 4.153460 2.940313 3.616071 14 H 4.299773 3.496605 4.504493 2.986392 3.735027 15 H 3.800705 4.351479 5.154994 3.968213 4.523506 16 C 3.998813 2.940317 3.616038 3.289999 4.153500 17 H 4.935151 2.986330 3.734896 3.496658 4.504538 18 H 4.483515 3.968248 4.523518 4.351533 5.155031 19 C 4.543249 2.317751 3.319392 1.479419 2.217396 20 C 5.127241 1.479444 2.217418 2.317761 3.319401 21 O 5.400762 2.330957 3.305127 2.330949 3.305118 22 O 6.089885 2.437462 2.814949 3.494462 4.465643 23 O 5.095393 3.494461 4.465641 2.437444 2.814922 11 12 13 14 15 11 H 0.000000 12 H 4.884747 0.000000 13 C 2.219474 3.540951 0.000000 14 H 2.502375 4.221549 1.093523 0.000000 15 H 2.575608 4.216193 1.097930 1.743434 0.000000 16 C 3.540961 2.219471 1.558384 2.209896 2.181809 17 H 4.221539 2.502362 2.209903 2.366465 2.904795 18 H 4.216220 2.575626 2.181804 2.904753 2.281100 19 C 3.067920 4.531816 3.027919 2.529575 4.029650 20 C 4.531648 3.068243 3.566074 3.433232 4.629534 21 O 4.142351 4.142645 3.333280 2.791585 4.354662 22 O 5.652440 3.168983 4.413391 4.301817 5.402539 23 O 3.168580 5.652607 3.533906 2.809332 4.353845 16 17 18 19 20 16 C 0.000000 17 H 1.093524 0.000000 18 H 1.097931 1.743438 0.000000 19 C 3.566164 3.433390 4.629607 0.000000 20 C 3.027979 2.529574 4.029739 2.277184 0.000000 21 O 3.333384 2.791743 4.354765 1.400180 1.400178 22 O 3.533942 2.809260 4.353931 3.414542 1.202135 23 O 4.413507 4.302040 5.402626 1.202147 3.414552 21 22 23 21 O 0.000000 22 O 2.272465 0.000000 23 O 2.272473 4.485359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 -2.333025 -0.701620 -0.701365 2 6 0 -1.410601 -1.367269 0.099926 3 6 0 -1.410393 1.367273 0.100042 4 6 0 -2.332929 0.701831 -0.701290 5 1 0 -2.870346 -1.239594 -1.479156 6 1 0 -2.870199 1.239962 -1.479008 7 6 0 0.413871 -0.698945 -1.113257 8 1 0 0.126839 -1.339685 -1.934065 9 6 0 0.413870 0.698955 -1.113233 10 1 0 0.126831 1.339721 -1.934019 11 1 0 -1.284289 2.442374 -0.004010 12 1 0 -1.284632 -2.442373 -0.004265 13 6 0 -1.034771 0.779095 1.444199 14 1 0 -0.079967 1.183056 1.791987 15 1 0 -1.783240 1.140466 2.161593 16 6 0 -1.034864 -0.779289 1.444120 17 1 0 -0.080094 -1.183409 1.791818 18 1 0 -1.783346 -1.140634 2.161517 19 6 0 1.486313 1.138588 -0.193847 20 6 0 1.486348 -1.138596 -0.193880 21 8 0 2.035994 -0.000005 0.407783 22 8 0 1.877001 -2.242678 0.077272 23 8 0 1.876945 2.242681 0.077335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958747 0.8576476 0.6606195 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1666963679 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= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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=274795118. 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) = -612.679310960 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.23D-12 3.89D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.63D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) (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 -- -19.20307 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87013 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50646 -0.50299 -0.48947 -0.46038 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43983 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41807 -0.40828 -0.39232 -0.37151 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29989 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03438 0.04517 0.07074 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14891 0.15047 0.17167 0.17419 0.18641 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27109 0.27932 0.32355 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45761 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51154 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58960 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67739 Alpha virt. eigenvalues -- 0.69909 0.69965 0.73253 0.76276 0.76493 Alpha virt. eigenvalues -- 0.77486 0.79631 0.80062 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82586 0.83832 0.84025 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89332 0.91081 0.93356 Alpha virt. eigenvalues -- 0.94484 0.97564 0.98516 0.99969 1.00646 Alpha virt. eigenvalues -- 1.03241 1.07038 1.07686 1.10062 1.10349 Alpha virt. eigenvalues -- 1.13319 1.16471 1.17526 1.21529 1.22877 Alpha virt. eigenvalues -- 1.24037 1.27616 1.33207 1.35505 1.38808 Alpha virt. eigenvalues -- 1.38850 1.39707 1.43768 1.47163 1.47351 Alpha virt. eigenvalues -- 1.48137 1.50625 1.51623 1.60111 1.62366 Alpha virt. eigenvalues -- 1.68558 1.70752 1.71615 1.73487 1.76209 Alpha virt. eigenvalues -- 1.77183 1.78513 1.80424 1.80957 1.83290 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85174 1.87087 1.89812 Alpha virt. eigenvalues -- 1.94858 1.95140 1.95989 1.98226 1.98761 Alpha virt. eigenvalues -- 2.04132 2.04615 2.06699 2.09127 2.09851 Alpha virt. eigenvalues -- 2.14601 2.15955 2.22484 2.22932 2.25725 Alpha virt. eigenvalues -- 2.25855 2.28492 2.29266 2.30830 2.36276 Alpha virt. eigenvalues -- 2.36520 2.40349 2.42319 2.44866 2.50041 Alpha virt. eigenvalues -- 2.52768 2.55807 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65718 2.65992 2.67468 2.69512 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82334 2.90362 2.91250 Alpha virt. eigenvalues -- 2.99702 3.02484 3.09372 3.14509 3.23547 Alpha virt. eigenvalues -- 4.04690 4.11118 4.12092 4.20150 4.28983 Alpha virt. eigenvalues -- 4.29798 4.37614 4.39941 4.48849 4.55244 Alpha virt. eigenvalues -- 4.58703 4.73811 4.97428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899050 0.538856 -0.039100 0.514816 0.370492 -0.047983 2 C 0.538856 4.979763 -0.022525 -0.039099 -0.048887 0.005577 3 C -0.039100 -0.022525 4.979797 0.538843 0.005577 -0.048888 4 C 0.514816 -0.039099 0.538843 4.899077 -0.047984 0.370491 5 H 0.370492 -0.048887 0.005577 -0.047984 0.585941 -0.006811 6 H -0.047983 0.005577 -0.048888 0.370491 -0.006811 0.585941 7 C -0.010263 0.099027 -0.016545 -0.028564 0.000790 -0.000162 8 H -0.004736 -0.010202 0.000915 -0.000017 0.000776 -0.000002 9 C -0.028562 -0.016542 0.099042 -0.010273 -0.000162 0.000789 10 H -0.000017 0.000915 -0.010206 -0.004737 -0.000002 0.000776 11 H 0.006560 0.000205 0.364983 -0.039219 -0.000125 -0.006820 12 H -0.039221 0.364986 0.000205 0.006560 -0.006820 -0.000125 13 C -0.029367 -0.033533 0.381304 -0.031818 -0.000144 0.005150 14 H 0.000809 0.001458 -0.031112 0.003526 0.000013 -0.000168 15 H 0.001710 0.001985 -0.038407 -0.006105 -0.000004 -0.000045 16 C -0.031817 0.381309 -0.033533 -0.029367 0.005150 -0.000144 17 H 0.003525 -0.031111 0.001458 0.000809 -0.000168 0.000013 18 H -0.006104 -0.038408 0.001986 0.001709 -0.000045 -0.000004 19 C 0.000411 -0.000146 -0.001989 0.000628 0.000006 -0.000021 20 C 0.000628 -0.001986 -0.000146 0.000411 -0.000021 0.000006 21 O -0.000002 -0.001345 -0.001346 -0.000002 0.000000 0.000000 22 O 0.000156 -0.000622 0.000013 0.000003 -0.000001 0.000000 23 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 7 8 9 10 11 12 1 C -0.010263 -0.004736 -0.028562 -0.000017 0.006560 -0.039221 2 C 0.099027 -0.010202 -0.016542 0.000915 0.000205 0.364986 3 C -0.016545 0.000915 0.099042 -0.010206 0.364983 0.000205 4 C -0.028564 -0.000017 -0.010273 -0.004737 -0.039219 0.006560 5 H 0.000790 0.000776 -0.000162 -0.000002 -0.000125 -0.006820 6 H -0.000162 -0.000002 0.000789 0.000776 -0.006820 -0.000125 7 C 5.385447 0.365868 0.356872 -0.031302 0.001322 -0.011797 8 H 0.365868 0.528279 -0.031301 -0.002775 -0.000033 -0.000684 9 C 0.356872 -0.031301 5.385446 0.365871 -0.011803 0.001322 10 H -0.031302 -0.002775 0.365871 0.528280 -0.000684 -0.000033 11 H 0.001322 -0.000033 -0.011803 -0.000684 0.562643 -0.000003 12 H -0.011797 -0.000684 0.001322 -0.000033 -0.000003 0.562651 13 C -0.009484 0.000096 -0.004650 0.000908 -0.045514 0.004806 14 H 0.000913 -0.000021 -0.008220 0.000148 -0.000898 -0.000129 15 H 0.000118 0.000005 0.001864 -0.000035 -0.000810 -0.000103 16 C -0.004645 0.000908 -0.009482 0.000096 0.004806 -0.045515 17 H -0.008221 0.000148 0.000913 -0.000021 -0.000129 -0.000899 18 H 0.001864 -0.000035 0.000118 0.000005 -0.000103 -0.000810 19 C -0.029124 0.004090 0.327330 -0.029701 -0.000329 -0.000007 20 C 0.327342 -0.029700 -0.029125 0.004090 -0.000007 -0.000329 21 O -0.098226 0.002656 -0.098223 0.002656 0.000042 0.000042 22 O -0.074050 0.000190 0.003831 -0.000034 0.000000 0.002158 23 O 0.003832 -0.000034 -0.074052 0.000190 0.002160 0.000000 13 14 15 16 17 18 1 C -0.029367 0.000809 0.001710 -0.031817 0.003525 -0.006104 2 C -0.033533 0.001458 0.001985 0.381309 -0.031111 -0.038408 3 C 0.381304 -0.031112 -0.038407 -0.033533 0.001458 0.001986 4 C -0.031818 0.003526 -0.006105 -0.029367 0.000809 0.001709 5 H -0.000144 0.000013 -0.000004 0.005150 -0.000168 -0.000045 6 H 0.005150 -0.000168 -0.000045 -0.000144 0.000013 -0.000004 7 C -0.009484 0.000913 0.000118 -0.004645 -0.008221 0.001864 8 H 0.000096 -0.000021 0.000005 0.000908 0.000148 -0.000035 9 C -0.004650 -0.008220 0.001864 -0.009482 0.000913 0.000118 10 H 0.000908 0.000148 -0.000035 0.000096 -0.000021 0.000005 11 H -0.045514 -0.000898 -0.000810 0.004806 -0.000129 -0.000103 12 H 0.004806 -0.000129 -0.000103 -0.045515 -0.000899 -0.000810 13 C 5.081287 0.360083 0.376814 0.321507 -0.026269 -0.032829 14 H 0.360083 0.544449 -0.035937 -0.026269 -0.008526 0.003827 15 H 0.376814 -0.035937 0.572291 -0.032828 0.003827 -0.012212 16 C 0.321507 -0.026269 -0.032828 5.081275 0.360082 0.376815 17 H -0.026269 -0.008526 0.003827 0.360082 0.544452 -0.035938 18 H -0.032829 0.003827 -0.012212 0.376815 -0.035938 0.572294 19 C -0.004081 0.007964 0.000185 0.000600 -0.000192 -0.000058 20 C 0.000600 -0.000192 -0.000058 -0.004080 0.007964 0.000185 21 O 0.001221 -0.000003 0.000040 0.001219 -0.000005 0.000040 22 O 0.000024 -0.000014 -0.000001 -0.003710 0.004251 -0.000021 23 O -0.003710 0.004249 -0.000021 0.000024 -0.000013 -0.000001 19 20 21 22 23 1 C 0.000411 0.000628 -0.000002 0.000156 0.000003 2 C -0.000146 -0.001986 -0.001345 -0.000622 0.000013 3 C -0.001989 -0.000146 -0.001346 0.000013 -0.000623 4 C 0.000628 0.000411 -0.000002 0.000003 0.000156 5 H 0.000006 -0.000021 0.000000 -0.000001 0.000000 6 H -0.000021 0.000006 0.000000 0.000000 -0.000001 7 C -0.029124 0.327342 -0.098226 -0.074050 0.003832 8 H 0.004090 -0.029700 0.002656 0.000190 -0.000034 9 C 0.327330 -0.029125 -0.098223 0.003831 -0.074052 10 H -0.029701 0.004090 0.002656 -0.000034 0.000190 11 H -0.000329 -0.000007 0.000042 0.000000 0.002160 12 H -0.000007 -0.000329 0.000042 0.002158 0.000000 13 C -0.004081 0.000600 0.001221 0.000024 -0.003710 14 H 0.007964 -0.000192 -0.000003 -0.000014 0.004249 15 H 0.000185 -0.000058 0.000040 -0.000001 -0.000021 16 C 0.000600 -0.004080 0.001219 -0.003710 0.000024 17 H -0.000192 0.007964 -0.000005 0.004251 -0.000013 18 H -0.000058 0.000185 0.000040 -0.000021 -0.000001 19 C 4.324129 -0.024537 0.209101 -0.000008 0.590926 20 C -0.024537 4.324119 0.209101 0.590935 -0.000008 21 O 0.209101 0.209101 8.376163 -0.063853 -0.063852 22 O -0.000008 0.590935 -0.063853 7.998500 -0.000030 23 O 0.590926 -0.000008 -0.063852 -0.000030 7.998523 Mulliken charges: 1 1 C -0.099842 2 C -0.129689 3 C -0.129704 4 C -0.099844 5 H 0.142429 6 H 0.142429 7 C -0.221012 8 H 0.175609 9 C -0.221004 10 H 0.175613 11 H 0.163754 12 H 0.163745 13 C -0.312401 14 H 0.184051 15 H 0.167728 16 C -0.312399 17 H 0.184050 18 H 0.167727 19 C 0.624821 20 C 0.624809 21 O -0.475423 22 O -0.457718 23 O -0.457731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042587 2 C 0.034056 3 C 0.034051 4 C 0.042586 7 C -0.045403 9 C -0.045391 13 C 0.039379 16 C 0.039378 19 C 0.624821 20 C 0.624809 21 O -0.475423 22 O -0.457718 23 O -0.457731 APT charges: 1 1 C -0.068585 2 C 0.073257 3 C 0.073202 4 C -0.068560 5 H 0.031955 6 H 0.031954 7 C -0.129776 8 H 0.019727 9 C -0.129725 10 H 0.019725 11 H 0.003955 12 H 0.003942 13 C 0.047668 14 H 0.012526 15 H -0.011305 16 C 0.047664 17 H 0.012526 18 H -0.011306 19 C 1.096862 20 C 1.096893 21 O -0.751410 22 O -0.700602 23 O -0.700588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036630 2 C 0.077199 3 C 0.077157 4 C -0.036606 7 C -0.110049 9 C -0.110000 13 C 0.048889 16 C 0.048885 19 C 1.096862 20 C 1.096893 21 O -0.751410 22 O -0.700602 23 O -0.700588 Electronic spatial extent (au): = 1897.9485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3050 Y= 0.0000 Z= -1.6314 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4260 YY= -81.7946 ZZ= -68.4206 XY= 0.0002 XZ= -1.7992 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2123 YY= -4.5809 ZZ= 8.7932 XY= 0.0002 XZ= -1.7992 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6058 YYY= -0.0002 ZZZ= 0.8659 XYY= -26.9248 XXY= -0.0001 XXZ= -10.7844 XZZ= 0.2122 YZZ= 0.0000 YYZ= -4.0865 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.8940 YYYY= -844.9393 ZZZZ= -410.8854 XXXY= 0.0013 XXXZ= 8.2169 YYYX= 0.0006 YYYZ= -0.0012 ZZZX= 4.2193 ZZZY= 0.0008 XXYY= -374.7168 XXZZ= -253.6046 YYZZ= -189.1897 XXYZ= -0.0013 YYXZ= 0.9346 ZZXY= -0.0002 N-N= 8.141666963679D+02 E-N=-3.055686479428D+03 KE= 6.071046026349D+02 Exact polarizability: 125.191 -0.001 122.750 4.414 0.000 86.866 Approx polarizability: 224.831 -0.003 242.576 7.540 0.001 134.570 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 --- -448.4725 -13.8998 -11.7480 -0.0006 0.0004 0.0008 Low frequencies --- 3.1031 53.3014 109.0860 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1552919 16.5090699 7.6586260 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 -- -448.4724 53.1855 109.0815 Red. masses -- 7.7835 4.6180 5.9085 Frc consts -- 0.9224 0.0077 0.0414 IR Inten -- 5.5139 0.4096 0.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.02 0.04 -0.09 0.07 0.12 -0.09 -0.05 2 6 0.33 0.09 -0.18 0.11 0.04 0.11 0.26 0.02 -0.11 3 6 0.33 -0.09 -0.18 -0.10 0.04 -0.11 -0.26 0.02 0.11 4 6 -0.02 -0.06 -0.02 -0.04 -0.09 -0.07 -0.12 -0.09 0.05 5 1 -0.20 -0.01 0.15 0.07 -0.20 0.12 0.21 -0.12 -0.09 6 1 -0.20 0.01 0.15 -0.07 -0.20 -0.12 -0.21 -0.12 0.09 7 6 -0.29 -0.08 0.24 -0.02 0.02 -0.03 -0.05 0.09 0.00 8 1 0.12 0.07 -0.04 -0.06 0.06 -0.04 0.02 0.12 -0.05 9 6 -0.29 0.08 0.24 0.02 0.02 0.03 0.05 0.09 0.00 10 1 0.12 -0.07 -0.04 0.06 0.06 0.04 -0.02 0.12 0.05 11 1 0.19 -0.07 -0.10 -0.17 0.04 -0.21 -0.39 0.03 0.14 12 1 0.19 0.07 -0.10 0.17 0.04 0.21 0.39 0.03 -0.14 13 6 0.01 0.00 -0.02 -0.10 0.19 -0.05 -0.07 -0.01 0.04 14 1 -0.03 -0.01 0.11 -0.16 0.34 -0.04 -0.07 0.06 -0.04 15 1 -0.11 0.03 -0.17 -0.18 0.15 -0.11 -0.02 -0.12 0.15 16 6 0.01 0.00 -0.02 0.10 0.19 0.05 0.07 -0.01 -0.04 17 1 -0.03 0.01 0.11 0.16 0.34 0.04 0.07 0.06 0.04 18 1 -0.11 -0.03 -0.17 0.18 0.15 0.11 0.02 -0.12 -0.15 19 6 -0.04 0.01 0.02 -0.01 -0.05 0.09 0.08 0.03 -0.04 20 6 -0.04 -0.01 0.02 0.01 -0.05 -0.09 -0.08 0.03 0.04 21 8 -0.01 0.00 -0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 22 8 0.02 0.00 -0.01 0.02 -0.07 -0.19 -0.24 -0.01 0.10 23 8 0.02 0.00 -0.01 -0.02 -0.07 0.19 0.24 -0.01 -0.10 4 5 6 A A A Frequencies -- 135.7001 161.5938 181.6192 Red. masses -- 8.0307 6.4369 13.9084 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7003 0.2087 1.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.05 0.07 0.13 -0.08 0.05 0.00 0.03 2 6 0.15 0.00 -0.03 0.19 0.14 -0.17 0.06 -0.01 0.01 3 6 0.16 0.00 -0.03 -0.19 0.14 0.17 0.06 0.01 0.01 4 6 0.08 0.00 0.05 -0.07 0.13 0.08 0.05 0.00 0.03 5 1 0.02 0.00 0.09 0.12 0.16 -0.13 0.04 0.00 0.04 6 1 0.02 0.00 0.09 -0.12 0.16 0.13 0.04 0.00 0.04 7 6 0.04 0.00 -0.18 -0.07 -0.18 0.10 0.01 0.00 -0.08 8 1 0.05 -0.02 -0.17 0.07 -0.22 0.08 0.10 0.01 -0.12 9 6 0.04 0.00 -0.18 0.07 -0.18 -0.10 0.01 0.00 -0.08 10 1 0.05 0.02 -0.17 -0.07 -0.22 -0.08 0.10 -0.01 -0.12 11 1 0.17 -0.01 -0.04 -0.16 0.14 0.17 0.05 0.01 0.01 12 1 0.17 0.01 -0.04 0.16 0.14 -0.17 0.05 -0.01 0.01 13 6 0.25 0.00 -0.05 0.00 0.06 0.06 0.11 0.00 0.00 14 1 0.26 0.01 -0.10 0.06 0.05 -0.07 0.11 -0.01 -0.01 15 1 0.28 0.00 -0.01 0.13 0.02 0.22 0.12 0.00 0.01 16 6 0.25 0.00 -0.05 0.00 0.06 -0.06 0.11 0.00 0.00 17 1 0.26 -0.01 -0.10 -0.06 0.05 0.07 0.11 0.01 -0.01 18 1 0.28 0.00 -0.01 -0.13 0.02 -0.22 0.12 0.00 0.01 19 6 -0.12 0.01 -0.02 -0.07 -0.08 -0.07 -0.12 -0.01 0.05 20 6 -0.12 -0.01 -0.02 0.07 -0.08 0.07 -0.12 0.01 0.05 21 8 -0.14 0.00 -0.01 0.00 -0.05 0.00 -0.58 0.00 0.52 22 8 -0.29 -0.02 0.18 0.21 -0.05 0.00 0.18 0.05 -0.25 23 8 -0.29 0.02 0.18 -0.21 -0.05 0.00 0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.4411 237.9300 364.2166 Red. masses -- 1.8671 3.7385 3.1226 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1632 2.9989 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 -0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 2 6 0.02 -0.02 0.02 0.07 0.00 0.09 0.11 0.02 -0.04 3 6 -0.02 -0.02 -0.02 0.07 0.00 0.09 0.11 -0.02 -0.04 4 6 -0.04 -0.05 0.02 0.22 0.00 -0.07 -0.08 0.00 0.13 5 1 0.09 -0.06 -0.06 0.40 0.00 -0.20 -0.22 0.01 0.22 6 1 -0.09 -0.06 0.06 0.40 0.00 -0.20 -0.22 -0.01 0.22 7 6 -0.02 0.02 0.01 -0.03 0.00 -0.03 0.09 -0.01 -0.14 8 1 -0.02 0.02 0.02 -0.06 -0.01 -0.01 0.11 0.00 -0.15 9 6 0.02 0.02 -0.01 -0.03 0.00 -0.03 0.09 0.01 -0.14 10 1 0.02 0.02 -0.02 -0.06 0.01 -0.01 0.11 0.00 -0.15 11 1 -0.07 -0.01 -0.03 0.11 0.00 0.11 0.17 -0.03 -0.08 12 1 0.07 -0.01 0.03 0.11 0.00 0.11 0.17 0.03 -0.08 13 6 0.16 0.02 -0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 14 1 0.32 -0.14 -0.30 -0.16 -0.01 0.27 -0.21 -0.01 0.25 15 1 0.41 0.22 0.10 -0.22 0.02 0.04 -0.32 0.00 -0.15 16 6 -0.16 0.02 0.06 -0.12 0.00 0.15 -0.14 0.00 0.04 17 1 -0.32 -0.14 0.30 -0.16 0.01 0.27 -0.21 0.01 0.25 18 1 -0.41 0.22 -0.10 -0.22 -0.02 0.04 -0.32 0.00 -0.15 19 6 0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 20 6 -0.01 0.01 0.00 -0.04 0.00 -0.05 0.03 0.00 -0.05 21 8 0.00 0.00 0.00 -0.03 0.00 -0.05 -0.05 0.00 -0.02 22 8 0.00 0.01 -0.04 -0.07 -0.02 -0.06 0.04 0.02 0.05 23 8 0.00 0.01 0.04 -0.07 0.02 -0.06 0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8756 414.3037 527.9660 Red. masses -- 9.8421 5.9023 3.6643 Frc consts -- 0.9600 0.5969 0.6018 IR Inten -- 7.9821 0.1986 0.0283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.08 -0.07 0.00 0.10 0.21 0.13 -0.03 2 6 0.06 0.00 -0.05 0.02 -0.02 0.03 -0.01 0.01 0.14 3 6 0.06 0.00 -0.05 -0.02 -0.02 -0.03 0.01 0.01 -0.14 4 6 -0.06 0.00 0.08 0.07 0.00 -0.10 -0.21 0.13 0.03 5 1 -0.18 0.01 0.15 -0.14 -0.04 0.18 0.48 0.07 -0.18 6 1 -0.18 -0.01 0.15 0.14 -0.04 -0.18 -0.48 0.07 0.18 7 6 0.18 0.03 0.09 -0.26 -0.02 0.26 0.02 0.01 0.01 8 1 0.24 -0.01 0.10 -0.22 -0.15 0.34 -0.03 -0.02 0.06 9 6 0.18 -0.03 0.09 0.26 -0.02 -0.26 -0.02 0.01 -0.01 10 1 0.24 0.01 0.10 0.22 -0.15 -0.34 0.03 -0.02 -0.06 11 1 0.12 -0.01 -0.10 0.07 -0.03 0.01 0.03 0.03 0.07 12 1 0.12 0.01 -0.10 -0.07 -0.03 -0.01 -0.03 0.03 -0.07 13 6 -0.04 0.00 -0.03 -0.03 -0.10 -0.04 -0.03 -0.12 -0.14 14 1 -0.08 0.00 0.08 -0.07 -0.06 0.00 -0.09 -0.06 -0.06 15 1 -0.12 -0.01 -0.11 -0.08 -0.12 -0.08 -0.12 -0.08 -0.26 16 6 -0.04 0.00 -0.03 0.03 -0.10 0.04 0.03 -0.12 0.14 17 1 -0.08 0.00 0.08 0.07 -0.06 0.00 0.09 -0.06 0.06 18 1 -0.12 0.01 -0.11 0.08 -0.12 0.08 0.12 -0.08 0.26 19 6 0.07 0.02 0.10 0.13 0.07 -0.11 -0.01 -0.01 -0.02 20 6 0.07 -0.02 0.10 -0.13 0.07 0.11 0.01 -0.01 0.02 21 8 0.21 0.00 0.24 0.00 0.05 0.00 0.00 -0.01 0.00 22 8 -0.26 -0.23 -0.26 -0.03 0.05 -0.13 0.01 -0.01 0.00 23 8 -0.26 0.23 -0.26 0.03 0.05 0.13 -0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1747 592.3662 601.3675 Red. masses -- 3.5228 6.2088 4.8692 Frc consts -- 0.6490 1.2836 1.0375 IR Inten -- 0.1523 0.1998 10.0609 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 0.21 -0.15 0.03 -0.18 0.02 -0.04 -0.07 2 6 0.13 0.06 0.02 -0.01 0.33 0.02 -0.05 -0.02 0.01 3 6 -0.13 0.06 -0.02 -0.01 -0.33 0.02 0.05 -0.02 -0.01 4 6 0.06 0.08 -0.21 -0.15 -0.03 -0.18 -0.02 -0.04 0.07 5 1 -0.21 -0.04 0.39 -0.04 -0.22 -0.08 0.10 0.00 -0.16 6 1 0.21 -0.04 -0.39 -0.04 0.22 -0.08 -0.10 0.00 0.16 7 6 0.00 0.06 -0.06 0.05 -0.02 -0.04 -0.21 0.12 -0.04 8 1 -0.04 0.16 -0.13 0.07 0.02 -0.09 -0.40 0.33 -0.13 9 6 0.00 0.06 0.06 0.05 0.02 -0.04 0.21 0.12 0.04 10 1 0.04 0.16 0.13 0.07 -0.02 -0.09 0.40 0.33 0.13 11 1 0.00 0.05 0.07 -0.04 -0.32 0.09 -0.04 -0.01 0.00 12 1 0.00 0.05 -0.07 -0.04 0.32 0.09 0.04 -0.01 0.00 13 6 -0.01 -0.11 -0.08 0.06 -0.06 0.20 0.01 0.02 0.01 14 1 0.06 -0.12 -0.27 0.10 0.04 -0.03 -0.03 0.03 0.10 15 1 0.18 -0.07 0.09 0.14 0.12 0.20 -0.07 0.01 -0.06 16 6 0.01 -0.11 0.08 0.06 0.06 0.20 -0.01 0.03 -0.01 17 1 -0.06 -0.12 0.27 0.10 -0.04 -0.03 0.03 0.03 -0.10 18 1 -0.18 -0.07 -0.09 0.14 -0.12 0.20 0.07 0.01 0.06 19 6 -0.03 -0.04 0.06 0.06 0.07 -0.05 0.15 -0.11 0.10 20 6 0.03 -0.04 -0.06 0.06 -0.07 -0.05 -0.15 -0.11 -0.10 21 8 0.00 -0.05 0.00 -0.04 0.00 0.02 0.00 -0.13 0.00 22 8 0.04 0.00 0.06 0.00 -0.09 0.02 0.14 0.06 0.12 23 8 -0.04 0.00 -0.06 0.00 0.09 0.02 -0.14 0.06 -0.12 16 17 18 A A A Frequencies -- 627.5828 708.6757 732.6055 Red. masses -- 9.6944 7.9190 5.8785 Frc consts -- 2.2496 2.3432 1.8589 IR Inten -- 3.0313 26.6717 5.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 -0.05 -0.04 -0.01 0.04 0.01 -0.02 2 6 0.02 0.13 -0.01 -0.03 0.01 -0.01 0.00 -0.04 0.01 3 6 0.02 -0.13 -0.01 0.03 0.01 0.01 0.00 0.04 0.01 4 6 -0.06 0.00 -0.03 0.05 -0.04 0.01 0.04 -0.01 -0.02 5 1 0.04 -0.07 -0.05 -0.07 -0.01 -0.01 -0.23 -0.01 0.18 6 1 0.04 0.07 -0.05 0.07 -0.01 0.01 -0.23 0.01 0.18 7 6 0.00 0.05 -0.06 0.13 0.35 0.15 -0.06 -0.02 0.07 8 1 0.25 -0.22 0.07 -0.01 0.28 0.26 -0.30 -0.01 0.16 9 6 0.00 -0.05 -0.06 -0.13 0.35 -0.15 -0.06 0.02 0.07 10 1 0.25 0.22 0.07 0.01 0.28 -0.26 -0.30 0.01 0.16 11 1 0.13 -0.14 -0.05 -0.16 0.04 0.08 -0.22 0.08 0.15 12 1 0.13 0.14 -0.05 0.16 0.04 -0.08 -0.22 -0.08 0.15 13 6 0.02 -0.02 0.07 0.01 0.00 0.01 -0.03 -0.01 -0.02 14 1 0.01 0.05 0.03 -0.02 0.00 0.09 0.01 -0.06 -0.06 15 1 0.00 0.03 0.03 -0.06 -0.01 -0.05 0.02 0.03 0.02 16 6 0.02 0.02 0.07 -0.01 0.00 -0.01 -0.03 0.01 -0.02 17 1 0.01 -0.05 0.03 0.02 0.00 -0.09 0.01 0.06 -0.06 18 1 0.01 -0.03 0.03 0.06 -0.01 0.05 0.02 -0.03 0.02 19 6 -0.03 -0.35 0.07 -0.09 -0.04 -0.28 0.29 -0.07 -0.28 20 6 -0.03 0.35 0.07 0.09 -0.04 0.28 0.29 0.07 -0.28 21 8 0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 0.19 22 8 -0.10 0.36 -0.08 0.10 -0.17 0.01 -0.09 0.03 0.05 23 8 -0.10 -0.36 -0.08 -0.10 -0.17 -0.01 -0.09 -0.03 0.05 19 20 21 A A A Frequencies -- 744.2736 764.9847 827.1630 Red. masses -- 1.1992 7.0346 1.3150 Frc consts -- 0.3914 2.4255 0.5301 IR Inten -- 54.3716 5.7047 9.2409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.04 -0.03 -0.03 -0.01 0.00 0.00 2 6 0.00 0.02 0.00 -0.03 0.03 0.01 0.01 -0.06 -0.03 3 6 0.00 -0.02 0.00 0.03 0.03 -0.01 0.01 0.06 -0.03 4 6 -0.05 0.01 0.05 0.04 -0.03 0.03 -0.01 0.00 0.00 5 1 0.37 0.07 -0.30 0.06 0.02 -0.13 0.01 0.07 -0.07 6 1 0.37 -0.07 -0.30 -0.06 0.02 0.13 0.01 -0.07 -0.07 7 6 -0.01 0.01 0.02 -0.12 0.03 0.18 -0.02 -0.02 -0.01 8 1 -0.19 -0.01 0.10 -0.30 0.07 0.23 0.32 0.08 -0.22 9 6 -0.01 -0.01 0.02 0.12 0.03 -0.18 -0.02 0.02 -0.01 10 1 -0.19 0.01 0.10 0.30 0.07 -0.23 0.32 -0.08 -0.22 11 1 0.38 -0.09 -0.23 -0.14 0.05 0.05 0.02 0.06 -0.08 12 1 0.38 0.09 -0.23 0.14 0.05 -0.05 0.02 -0.06 -0.08 13 6 -0.01 0.01 -0.02 0.04 -0.01 -0.02 -0.05 0.04 0.06 14 1 0.02 -0.01 -0.07 -0.01 -0.02 0.14 0.15 -0.21 -0.21 15 1 0.04 0.01 0.03 -0.05 0.00 -0.12 0.24 0.28 0.25 16 6 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 -0.05 -0.04 0.06 17 1 0.02 0.01 -0.07 0.01 -0.02 -0.14 0.15 0.21 -0.21 18 1 0.04 -0.01 0.03 0.05 0.00 0.12 0.24 -0.28 0.25 19 6 0.03 0.00 -0.03 -0.36 0.04 0.26 0.01 0.00 -0.01 20 6 0.03 0.00 -0.03 0.36 0.04 -0.26 0.01 0.00 -0.01 21 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.01 -0.07 -0.05 0.07 0.00 0.00 0.00 23 8 0.00 0.00 0.01 0.07 -0.05 -0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1946 838.6198 873.7303 Red. masses -- 2.4907 1.6048 1.4846 Frc consts -- 1.0310 0.6650 0.6678 IR Inten -- 0.5353 0.6104 8.0466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.10 0.04 -0.01 0.02 -0.01 -0.04 2 6 -0.03 -0.09 -0.06 0.02 -0.08 -0.01 0.01 -0.02 -0.04 3 6 -0.03 0.10 -0.06 -0.02 -0.08 0.01 0.01 0.02 -0.04 4 6 -0.05 0.01 -0.05 -0.10 0.04 0.01 0.02 0.01 -0.04 5 1 -0.02 0.04 -0.11 -0.16 -0.01 0.20 -0.28 -0.04 0.19 6 1 -0.02 -0.04 -0.11 0.16 -0.01 -0.20 -0.28 0.04 0.19 7 6 -0.01 0.00 0.00 -0.04 0.03 0.03 0.07 0.02 0.04 8 1 0.04 0.03 -0.04 0.10 0.08 -0.07 -0.35 -0.10 0.30 9 6 -0.01 0.00 0.00 0.04 0.03 -0.03 0.07 -0.02 0.04 10 1 0.04 -0.03 -0.04 -0.10 0.08 0.07 -0.35 0.10 0.30 11 1 -0.01 0.08 -0.27 0.50 -0.17 -0.27 0.17 -0.01 -0.16 12 1 -0.01 -0.08 -0.27 -0.50 -0.17 0.26 0.17 0.01 -0.16 13 6 0.10 0.16 0.12 -0.03 0.03 0.05 -0.02 0.03 0.05 14 1 -0.08 0.42 0.31 0.02 0.03 -0.10 0.08 -0.10 -0.08 15 1 -0.19 -0.13 -0.04 0.07 0.04 0.15 0.11 0.18 0.12 16 6 0.10 -0.16 0.12 0.03 0.03 -0.05 -0.02 -0.03 0.05 17 1 -0.08 -0.43 0.31 -0.02 0.03 0.10 0.08 0.10 -0.08 18 1 -0.19 0.13 -0.04 -0.07 0.04 -0.15 0.11 -0.18 0.12 19 6 0.02 0.00 -0.02 -0.04 0.02 0.00 -0.03 -0.01 0.02 20 6 0.02 0.00 -0.02 0.04 0.02 0.00 -0.03 0.01 0.02 21 8 0.00 0.00 0.01 0.00 -0.04 0.00 -0.05 0.00 -0.06 22 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 25 26 27 A A A Frequencies -- 893.1276 897.7554 910.5029 Red. masses -- 3.7187 3.8662 2.6986 Frc consts -- 1.7477 1.8359 1.3181 IR Inten -- 2.8176 102.1614 17.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.06 0.00 0.03 -0.05 0.03 -0.04 2 6 -0.02 0.01 0.03 0.00 0.04 0.04 0.02 -0.10 -0.08 3 6 -0.02 -0.01 0.03 0.00 0.04 -0.04 -0.02 -0.10 0.08 4 6 -0.02 0.00 0.02 -0.06 0.00 -0.03 0.05 0.03 0.04 5 1 0.12 0.01 -0.08 0.08 -0.12 0.10 -0.15 0.21 -0.10 6 1 0.12 -0.01 -0.08 -0.08 -0.12 -0.10 0.15 0.21 0.10 7 6 0.15 0.01 0.19 0.01 0.03 -0.02 -0.06 0.01 -0.02 8 1 0.54 0.22 -0.10 -0.46 -0.01 0.18 0.16 0.18 -0.23 9 6 0.15 -0.01 0.19 -0.01 0.03 0.02 0.06 0.01 0.02 10 1 0.54 -0.22 -0.10 0.46 -0.01 -0.18 -0.16 0.18 0.23 11 1 -0.03 -0.01 0.05 0.09 0.02 -0.13 0.01 -0.10 0.19 12 1 -0.03 0.01 0.05 -0.09 0.02 0.13 -0.01 -0.10 -0.19 13 6 0.01 -0.02 -0.03 -0.01 -0.01 0.11 -0.02 0.03 -0.14 14 1 -0.04 0.07 0.02 0.06 -0.12 0.04 -0.09 0.24 -0.21 15 1 -0.05 -0.10 -0.05 0.08 -0.09 0.24 -0.06 0.16 -0.24 16 6 0.01 0.02 -0.03 0.01 -0.01 -0.11 0.02 0.03 0.14 17 1 -0.04 -0.07 0.02 -0.06 -0.12 -0.04 0.09 0.24 0.21 18 1 -0.05 0.10 -0.05 -0.08 -0.09 -0.24 0.06 0.16 0.24 19 6 0.02 -0.05 -0.05 0.04 -0.12 0.04 -0.01 -0.05 -0.01 20 6 0.02 0.05 -0.05 -0.04 -0.12 -0.04 0.01 -0.05 0.01 21 8 -0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 22 8 -0.04 0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 -0.04 -0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0360 981.1309 985.6583 Red. masses -- 1.4996 1.7819 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9245 8.9302 1.2096 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.04 0.04 0.13 0.01 -0.04 -0.05 2 6 0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 -0.03 0.06 3 6 -0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 0.03 0.06 4 6 -0.01 0.03 0.01 0.04 0.04 -0.13 0.01 0.04 -0.05 5 1 -0.12 0.11 0.03 0.54 0.12 -0.34 -0.23 -0.11 0.16 6 1 0.12 0.11 -0.03 -0.54 0.12 0.34 -0.23 0.11 0.16 7 6 0.08 0.01 0.01 -0.01 0.00 0.01 -0.03 0.01 0.01 8 1 -0.42 -0.22 0.38 0.05 0.04 -0.04 0.12 0.17 -0.17 9 6 -0.08 0.01 -0.01 0.01 0.00 -0.01 -0.03 -0.01 0.01 10 1 0.42 -0.22 -0.38 -0.05 0.04 0.04 0.12 -0.17 -0.17 11 1 -0.05 -0.06 0.15 0.02 -0.09 0.05 0.52 -0.06 -0.10 12 1 0.05 -0.06 -0.15 -0.02 -0.09 -0.05 0.52 0.06 -0.10 13 6 -0.04 0.02 -0.02 -0.01 0.03 0.07 0.01 -0.05 -0.01 14 1 -0.01 0.11 -0.18 0.03 0.04 -0.05 -0.02 0.00 0.02 15 1 0.04 0.10 0.03 0.04 0.07 0.12 -0.01 -0.18 0.03 16 6 0.04 0.02 0.02 0.01 0.03 -0.07 0.01 0.05 -0.01 17 1 0.01 0.11 0.18 -0.03 0.04 0.05 -0.02 0.00 0.02 18 1 -0.04 0.10 -0.03 -0.04 0.07 -0.12 -0.01 0.18 0.03 19 6 0.03 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 -0.01 20 6 -0.03 0.00 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 21 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 32 33 A A A Frequencies -- 1023.5644 1026.6431 1054.1525 Red. masses -- 1.6777 2.5312 1.8297 Frc consts -- 1.0356 1.5719 1.1979 IR Inten -- 3.3618 5.1291 5.8470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.04 0.11 0.09 0.05 0.02 0.01 0.05 2 6 0.04 0.08 -0.04 -0.06 0.12 0.03 0.08 -0.02 -0.06 3 6 -0.04 0.08 0.04 -0.06 -0.12 0.03 -0.08 -0.02 0.06 4 6 0.08 -0.06 0.04 0.11 -0.09 0.05 -0.02 0.01 -0.05 5 1 0.19 0.03 -0.29 -0.08 0.04 0.24 0.05 0.00 0.03 6 1 -0.19 0.03 0.29 -0.08 -0.04 0.24 -0.05 0.00 -0.03 7 6 0.03 0.01 0.00 -0.02 0.02 0.01 0.02 0.00 -0.03 8 1 -0.08 -0.06 0.10 0.05 0.17 -0.14 -0.20 -0.03 0.07 9 6 -0.03 0.01 0.00 -0.02 -0.02 0.01 -0.02 0.00 0.03 10 1 0.08 -0.06 -0.10 0.05 -0.17 -0.14 0.20 -0.03 -0.07 11 1 0.47 -0.01 -0.29 -0.03 -0.17 -0.33 0.21 -0.07 -0.11 12 1 -0.47 -0.01 0.29 -0.03 0.17 -0.33 -0.21 -0.07 0.11 13 6 -0.05 -0.03 -0.07 -0.03 0.14 -0.06 0.15 0.01 -0.01 14 1 -0.03 -0.02 -0.14 -0.04 0.31 -0.25 -0.04 0.12 0.39 15 1 0.04 -0.03 0.03 0.00 0.14 -0.02 -0.22 -0.06 -0.36 16 6 0.05 -0.03 0.07 -0.03 -0.14 -0.06 -0.15 0.01 0.01 17 1 0.03 -0.02 0.14 -0.04 -0.31 -0.25 0.04 0.12 -0.39 18 1 -0.04 -0.03 -0.03 0.00 -0.14 -0.02 0.22 -0.06 0.36 19 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 21 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1068.8428 1074.9177 1114.3615 Red. masses -- 1.2654 2.3387 1.7269 Frc consts -- 0.8517 1.5921 1.2635 IR Inten -- 9.0281 17.8881 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.01 0.00 0.02 0.05 0.10 0.03 2 6 0.01 0.00 -0.03 0.01 0.00 -0.01 -0.05 0.01 -0.06 3 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 -0.06 4 6 -0.01 0.01 0.01 -0.01 0.00 -0.02 0.05 -0.10 0.03 5 1 0.04 -0.02 -0.03 0.01 -0.02 0.04 -0.14 0.44 -0.07 6 1 0.04 0.02 -0.03 -0.01 -0.02 -0.04 -0.14 -0.44 -0.07 7 6 0.02 0.08 0.02 0.07 0.06 0.13 0.00 0.00 0.00 8 1 -0.29 0.56 -0.23 0.60 -0.20 0.14 0.01 -0.02 0.01 9 6 0.02 -0.08 0.02 -0.07 0.06 -0.13 0.00 0.00 0.00 10 1 -0.29 -0.56 -0.23 -0.60 -0.20 -0.14 0.01 0.02 0.01 11 1 -0.13 0.02 0.03 0.03 -0.01 0.02 -0.08 -0.04 -0.35 12 1 -0.13 -0.02 0.03 -0.03 -0.01 -0.02 -0.08 0.04 -0.35 13 6 0.01 -0.02 0.02 0.03 0.00 0.00 0.02 -0.11 0.05 14 1 0.02 -0.09 0.06 -0.01 0.04 0.08 0.01 -0.15 0.12 15 1 -0.01 0.06 -0.03 -0.05 -0.02 -0.07 0.01 -0.27 0.11 16 6 0.01 0.02 0.02 -0.03 0.00 0.00 0.02 0.11 0.05 17 1 0.02 0.09 0.06 0.01 0.04 -0.08 0.01 0.15 0.12 18 1 -0.01 -0.06 -0.03 0.05 -0.02 0.07 0.01 0.27 0.11 19 6 -0.03 0.01 -0.01 0.10 -0.08 0.13 0.00 0.00 0.00 20 6 -0.03 -0.01 -0.01 -0.10 -0.08 -0.13 0.00 0.00 0.00 21 8 0.03 0.00 0.03 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4593 1186.6372 1233.3381 Red. masses -- 1.1873 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0109 IR Inten -- 0.6784 2.1358 7.9199 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 0.02 -0.01 2 6 -0.05 0.03 -0.05 0.02 0.00 0.01 -0.04 0.01 0.02 3 6 0.05 0.03 0.05 0.02 0.00 0.01 -0.04 -0.01 0.02 4 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 5 1 0.17 -0.35 0.15 -0.18 0.40 -0.16 -0.08 0.19 -0.07 6 1 -0.17 -0.35 -0.15 -0.18 -0.40 -0.16 -0.08 -0.19 -0.07 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 8 1 -0.02 0.02 -0.01 -0.07 0.06 -0.02 0.07 -0.04 0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 10 1 0.02 0.02 0.01 -0.07 -0.06 -0.02 0.07 0.04 0.02 11 1 0.28 0.05 0.47 0.16 0.02 0.36 0.12 -0.03 0.05 12 1 -0.28 0.05 -0.47 0.16 -0.02 0.36 0.12 0.03 0.05 13 6 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 14 1 -0.01 0.05 -0.04 -0.05 0.27 -0.19 0.06 -0.22 0.21 15 1 0.00 0.11 -0.04 0.02 0.00 0.04 -0.11 0.43 -0.36 16 6 0.01 0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 17 1 0.01 0.05 0.04 -0.05 -0.27 -0.19 0.06 0.22 0.21 18 1 0.00 0.11 0.04 0.02 0.00 0.04 -0.11 -0.43 -0.36 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 20 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.02 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1267.5939 1288.9926 1317.1560 Red. masses -- 7.3453 1.0896 2.0474 Frc consts -- 6.9537 1.0667 2.0928 IR Inten -- 296.3142 1.8953 7.0150 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.00 0.00 0.01 -0.05 0.06 -0.05 2 6 -0.04 0.01 -0.04 0.02 0.00 -0.01 0.05 0.02 0.10 3 6 -0.04 -0.01 -0.04 -0.02 0.00 0.01 0.05 -0.02 0.10 4 6 0.03 0.02 0.01 0.00 0.00 -0.01 -0.05 -0.06 -0.05 5 1 -0.03 0.03 0.02 -0.02 0.03 0.00 -0.09 0.14 -0.09 6 1 -0.03 -0.03 0.02 0.02 0.03 0.00 -0.09 -0.14 -0.09 7 6 -0.13 0.08 -0.10 0.00 0.00 -0.01 0.01 -0.03 -0.02 8 1 -0.15 0.21 -0.21 0.01 -0.03 0.02 -0.12 0.08 -0.06 9 6 -0.13 -0.08 -0.10 0.00 0.00 0.01 0.01 0.03 -0.02 10 1 -0.15 -0.21 -0.21 -0.01 -0.03 -0.02 -0.12 -0.08 -0.06 11 1 0.10 -0.02 0.08 0.00 -0.01 -0.03 -0.04 -0.01 0.01 12 1 0.10 0.02 0.08 0.00 -0.01 0.03 -0.04 0.01 0.01 13 6 0.02 -0.03 0.02 -0.05 0.00 0.01 -0.01 0.12 -0.08 14 1 -0.01 0.04 0.03 0.07 -0.43 0.15 0.08 -0.42 0.30 15 1 -0.02 0.27 -0.16 -0.04 0.48 -0.21 0.05 -0.28 0.19 16 6 0.02 0.03 0.02 0.05 0.00 -0.01 -0.01 -0.12 -0.08 17 1 -0.01 -0.04 0.03 -0.07 -0.43 -0.15 0.08 0.42 0.30 18 1 -0.02 -0.27 -0.16 0.04 0.48 0.21 0.05 0.28 0.19 19 6 0.29 -0.17 0.28 0.00 0.00 0.00 0.02 -0.02 0.04 20 6 0.29 0.17 0.28 0.00 0.00 0.00 0.02 0.02 0.04 21 8 -0.18 0.00 -0.18 0.00 0.00 0.00 -0.01 0.00 -0.02 22 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 23 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 1342.3163 1369.9613 1405.9567 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8329 1.4599 1.8572 IR Inten -- 1.3377 1.0245 2.1893 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.06 0.00 2 6 0.01 0.00 0.00 -0.02 0.01 -0.03 0.04 0.04 0.09 3 6 -0.01 0.00 0.00 0.02 0.01 0.03 -0.04 0.04 -0.09 4 6 -0.01 0.00 0.00 0.02 0.03 0.02 -0.01 -0.06 0.00 5 1 -0.02 0.03 0.00 0.11 -0.24 0.09 -0.20 0.38 -0.15 6 1 0.02 0.03 0.00 -0.11 -0.24 -0.09 0.20 0.38 0.15 7 6 0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.23 0.58 -0.26 0.00 0.01 0.00 0.02 0.00 -0.01 9 6 -0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.23 0.58 0.26 0.00 0.01 0.00 -0.02 0.00 0.01 11 1 0.00 0.00 -0.02 -0.16 0.01 -0.29 0.20 0.05 0.30 12 1 0.00 0.00 0.02 0.16 0.01 0.29 -0.20 0.05 -0.30 13 6 0.00 0.00 0.00 0.01 -0.08 0.06 0.03 -0.05 0.09 14 1 0.01 -0.04 0.01 -0.06 0.34 -0.23 -0.01 0.24 -0.14 15 1 -0.01 0.03 -0.02 -0.04 0.30 -0.18 -0.05 0.19 -0.11 16 6 0.00 0.00 0.00 -0.01 -0.08 -0.06 -0.03 -0.05 -0.09 17 1 -0.01 -0.04 -0.01 0.06 0.34 0.23 0.01 0.24 0.14 18 1 0.01 0.03 0.02 0.04 0.30 0.18 0.05 0.19 0.11 19 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.2692 1479.2762 1523.9895 Red. masses -- 2.9880 1.9504 1.1303 Frc consts -- 3.6013 2.5146 1.5467 IR Inten -- 19.7217 3.0471 8.9367 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.02 -0.03 -0.08 -0.04 0.03 -0.02 0.02 2 6 -0.01 0.06 -0.07 0.09 -0.01 0.13 -0.02 0.01 -0.01 3 6 -0.01 -0.06 -0.07 0.09 0.01 0.13 0.02 0.01 0.01 4 6 0.03 0.07 0.02 -0.03 0.08 -0.04 -0.03 -0.02 -0.02 5 1 -0.07 0.10 -0.02 -0.18 0.20 -0.16 -0.02 0.09 -0.02 6 1 -0.07 -0.10 -0.02 -0.18 -0.20 -0.16 0.02 0.09 0.02 7 6 -0.05 0.25 0.00 -0.01 0.08 -0.01 0.00 0.00 0.00 8 1 0.32 -0.17 0.22 0.07 -0.03 0.06 0.00 0.00 0.00 9 6 -0.05 -0.25 0.00 -0.01 -0.08 -0.01 0.00 0.00 0.00 10 1 0.32 0.17 0.22 0.07 0.03 0.06 0.00 0.00 0.00 11 1 0.03 -0.03 0.27 -0.30 0.01 -0.44 -0.02 0.01 -0.03 12 1 0.03 0.03 0.27 -0.30 -0.01 -0.44 0.02 0.01 0.03 13 6 -0.01 0.07 -0.01 -0.01 -0.04 -0.02 -0.01 -0.04 -0.04 14 1 0.06 -0.20 0.13 -0.05 0.15 -0.14 -0.25 0.22 0.38 15 1 0.02 -0.23 0.16 0.00 0.12 -0.09 0.35 0.23 0.23 16 6 -0.01 -0.07 -0.01 -0.01 0.04 -0.02 0.01 -0.04 0.04 17 1 0.06 0.20 0.13 -0.05 -0.15 -0.14 0.25 0.22 -0.38 18 1 0.02 0.23 0.16 0.00 -0.12 -0.09 -0.35 0.23 -0.23 19 6 -0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6867 1557.5757 1589.3801 Red. masses -- 1.8629 1.6759 3.1804 Frc consts -- 2.5885 2.3955 4.7335 IR Inten -- 8.6057 0.7830 10.4977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 -0.03 -0.04 0.13 -0.03 0.14 -0.11 0.14 2 6 0.02 -0.05 0.02 0.03 -0.05 0.03 -0.13 0.07 -0.15 3 6 0.02 0.05 0.02 0.03 0.05 0.03 0.13 0.07 0.15 4 6 -0.04 -0.15 -0.03 -0.04 -0.13 -0.03 -0.14 -0.11 -0.14 5 1 0.12 -0.15 0.08 0.10 -0.13 0.06 -0.09 0.42 -0.04 6 1 0.12 0.15 0.08 0.10 0.13 0.06 0.09 0.42 0.04 7 6 0.00 0.08 -0.01 0.00 0.07 -0.01 -0.01 0.00 0.00 8 1 0.04 -0.03 0.08 0.02 -0.02 0.06 0.02 -0.01 0.00 9 6 0.00 -0.08 -0.01 0.00 -0.07 -0.01 0.01 0.00 0.00 10 1 0.04 0.03 0.08 0.02 0.02 0.06 -0.02 -0.01 0.00 11 1 0.06 0.05 0.02 0.04 0.06 0.02 -0.13 0.09 -0.23 12 1 0.06 -0.05 0.02 0.04 -0.06 0.02 0.13 0.09 0.23 13 6 -0.01 -0.05 -0.04 0.01 0.00 0.05 -0.02 0.00 -0.02 14 1 -0.23 0.24 0.31 0.21 -0.13 -0.42 0.09 -0.04 -0.28 15 1 0.31 0.26 0.18 -0.32 -0.15 -0.25 -0.15 -0.10 -0.11 16 6 -0.01 0.05 -0.04 0.01 0.00 0.05 0.02 0.00 0.02 17 1 -0.23 -0.24 0.31 0.21 0.13 -0.42 -0.09 -0.04 0.28 18 1 0.31 -0.26 0.18 -0.32 0.15 -0.25 0.15 -0.10 0.11 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.9065 1905.2589 3035.2680 Red. masses -- 12.7126 12.5294 1.0748 Frc consts -- 25.5490 26.7972 5.8340 IR Inten -- 555.1378 253.6454 11.6351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.03 -0.05 0.03 -0.03 0.04 -0.02 0.00 0.00 0.00 8 1 -0.04 0.11 -0.05 0.06 -0.12 0.03 0.00 0.00 0.00 9 6 -0.03 -0.05 -0.03 -0.03 -0.04 -0.02 0.00 0.00 0.00 10 1 0.04 0.11 0.05 0.06 0.12 0.03 0.00 0.00 0.00 11 1 0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 12 1 -0.04 0.00 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.04 14 1 0.01 0.02 -0.03 -0.01 0.03 -0.02 0.11 0.04 0.02 15 1 -0.02 0.00 -0.02 -0.01 0.02 -0.01 -0.48 0.22 0.45 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.04 17 1 -0.01 0.02 0.03 -0.01 -0.03 -0.02 -0.11 0.04 -0.02 18 1 0.02 0.00 0.02 -0.01 -0.02 -0.01 0.48 0.22 -0.45 19 6 0.23 0.50 0.17 0.21 0.53 0.15 0.00 0.00 0.00 20 6 -0.23 0.50 -0.17 0.21 -0.53 0.15 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 0.00 0.00 22 8 0.13 -0.34 0.09 -0.12 0.32 -0.08 0.00 0.00 0.00 23 8 -0.13 -0.34 -0.09 -0.12 -0.32 -0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4286 3102.2393 3115.5143 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1823 6.2504 IR Inten -- 28.7464 3.3903 9.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 12 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 13 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 -0.06 -0.02 -0.01 14 1 -0.17 -0.06 -0.04 0.61 0.25 0.21 0.60 0.25 0.21 15 1 0.48 -0.21 -0.44 0.06 -0.04 -0.07 0.11 -0.06 -0.12 16 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 -0.06 0.02 -0.01 17 1 -0.17 0.06 -0.04 -0.62 0.25 -0.21 0.60 -0.25 0.21 18 1 0.47 0.21 -0.44 -0.06 -0.04 0.07 0.11 0.06 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3173.7222 3184.7969 3195.2548 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5729 IR Inten -- 1.0176 7.2199 15.7578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 2 6 0.00 0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 0.03 -0.03 0.04 -0.02 0.02 -0.03 0.01 -0.01 0.02 5 1 0.32 0.32 0.46 0.24 0.24 0.35 0.15 0.14 0.21 6 1 -0.32 0.32 -0.46 0.24 -0.24 0.35 -0.15 0.14 -0.21 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 11 1 -0.03 -0.29 0.03 0.06 0.50 -0.05 0.08 0.63 -0.06 12 1 0.03 -0.29 -0.03 0.06 -0.50 -0.05 -0.08 0.63 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 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 -- 3201.7743 3266.1807 3279.3046 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6270 6.8491 6.9619 IR Inten -- 13.3822 1.4658 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.25 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 8 1 0.00 0.00 0.00 0.20 0.42 0.53 0.20 0.42 0.53 9 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 10 1 0.00 0.00 0.00 -0.20 0.42 -0.53 0.20 -0.42 0.53 11 1 0.06 0.48 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 0.06 -0.48 -0.05 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1509.139002104.292172731.89232 X 1.00000 0.00000 -0.00015 Y 0.00000 1.00000 0.00000 Z 0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03170 Rotational constants (GHZ): 1.19587 0.85765 0.66062 1 imaginary frequencies ignored. Zero-point vibrational energy 475997.6 (Joules/Mol) 113.76615 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.52 156.94 195.24 232.50 261.31 (Kelvin) 321.48 342.33 524.03 585.40 596.09 759.62 804.53 852.28 865.23 902.95 1019.63 1054.05 1070.84 1100.64 1190.10 1205.97 1206.59 1257.10 1285.01 1291.67 1310.01 1376.96 1411.63 1418.14 1472.68 1477.11 1516.69 1537.82 1546.56 1603.32 1699.85 1707.30 1774.50 1823.78 1854.57 1895.09 1931.29 1971.07 2022.86 2057.84 2128.35 2192.68 2209.51 2241.00 2286.76 2657.28 2741.24 4367.07 4391.76 4463.42 4482.52 4566.27 4582.21 4597.25 4606.63 4699.30 4718.18 Zero-point correction= 0.181298 (Hartree/Particle) Thermal correction to Energy= 0.191649 Thermal correction to Enthalpy= 0.192593 Thermal correction to Gibbs Free Energy= 0.145045 Sum of electronic and zero-point Energies= -612.498013 Sum of electronic and thermal Energies= -612.487662 Sum of electronic and thermal Enthalpies= -612.486718 Sum of electronic and thermal Free Energies= -612.534266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.806 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.484 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.614 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192269D-66 -66.716091 -153.619476 Total V=0 0.473129D+17 16.674980 38.395560 Vib (Bot) 0.195253D-80 -80.709402 -185.840267 Vib (Bot) 1 0.388560D+01 0.589458 1.357276 Vib (Bot) 2 0.187797D+01 0.273688 0.630190 Vib (Bot) 3 0.150013D+01 0.176129 0.405553 Vib (Bot) 4 0.125046D+01 0.097069 0.223509 Vib (Bot) 5 0.110527D+01 0.043468 0.100089 Vib (Bot) 6 0.883976D+00 -0.053560 -0.123326 Vib (Bot) 7 0.824886D+00 -0.083606 -0.192510 Vib (Bot) 8 0.501828D+00 -0.299445 -0.689498 Vib (Bot) 9 0.435845D+00 -0.360668 -0.830468 Vib (Bot) 10 0.425656D+00 -0.370941 -0.854124 Vib (Bot) 11 0.303489D+00 -0.517857 -1.192411 Vib (Bot) 12 0.278173D+00 -0.555685 -1.279512 Vib (Bot) 13 0.254050D+00 -0.595080 -1.370222 Vib (Bot) 14 0.247951D+00 -0.605634 -1.394524 Vib (V=0) 0.480472D+03 2.681668 6.174769 Vib (V=0) 1 0.441763D+01 0.645190 1.485604 Vib (V=0) 2 0.244339D+01 0.387993 0.893386 Vib (V=0) 3 0.208126D+01 0.318327 0.732975 Vib (V=0) 4 0.184672D+01 0.266400 0.613408 Vib (V=0) 5 0.171310D+01 0.233784 0.538307 Vib (V=0) 6 0.151559D+01 0.180580 0.415802 Vib (V=0) 7 0.146459D+01 0.165717 0.381576 Vib (V=0) 8 0.120840D+01 0.082211 0.189298 Vib (V=0) 9 0.116330D+01 0.065690 0.151257 Vib (V=0) 10 0.115665D+01 0.063200 0.145524 Vib (V=0) 11 0.108490D+01 0.035389 0.081486 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059061 Vib (V=0) 14 0.105810D+01 0.024528 0.056478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105438D+07 6.022996 13.868460 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008263 0.000002425 0.000000287 2 6 -0.000013399 -0.000003664 -0.000003391 3 6 -0.000005499 -0.000003451 0.000005018 4 6 0.000000930 0.000000556 -0.000000154 5 1 -0.000000231 -0.000001149 -0.000002968 6 1 -0.000000019 -0.000001278 -0.000004304 7 6 0.000013921 0.000001774 -0.000005027 8 1 0.000000623 0.000001613 -0.000000110 9 6 0.000003846 -0.000003236 0.000000312 10 1 0.000001565 -0.000000767 -0.000000345 11 1 0.000000106 -0.000000841 -0.000003190 12 1 0.000001178 -0.000000072 -0.000003051 13 6 -0.000000802 -0.000000045 0.000000761 14 1 -0.000001095 0.000000079 0.000000627 15 1 -0.000003306 -0.000000778 0.000000611 16 6 0.000000659 0.000003303 0.000003721 17 1 -0.000001433 0.000000417 0.000001673 18 1 -0.000002827 -0.000001567 0.000000450 19 6 0.000009630 0.000008004 -0.000002501 20 6 -0.000015965 0.000009558 0.000002288 21 8 -0.000004363 0.000001658 0.000000661 22 8 0.000007429 -0.000006169 0.000003715 23 8 0.000000791 -0.000006370 0.000004918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015965 RMS 0.000004533 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011250 RMS 0.000001802 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 --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05815 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09446 0.10769 0.11293 0.11882 0.11937 Eigenvalues --- 0.13452 0.14327 0.17468 0.19093 0.23430 Eigenvalues --- 0.24004 0.25082 0.25556 0.26361 0.27711 Eigenvalues --- 0.28979 0.32630 0.33004 0.33402 0.34284 Eigenvalues --- 0.34289 0.34509 0.35676 0.35821 0.35945 Eigenvalues --- 0.35994 0.37651 0.37710 0.40601 0.41698 Eigenvalues --- 0.44485 0.90756 0.91722 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D3 1 0.56494 0.56494 -0.14566 0.14566 -0.13616 D33 D20 D46 D6 D34 1 0.13616 0.12922 -0.12922 -0.12454 0.12453 Angle between quadratic step and forces= 76.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62938 -0.00001 0.00000 0.00000 0.00000 2.62938 R2 2.65214 0.00000 0.00000 -0.00001 -0.00001 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 4.32874 0.00000 0.00000 -0.00019 -0.00019 4.32855 R5 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R6 2.86202 0.00000 0.00000 0.00003 0.00003 2.86205 R7 2.62938 0.00000 0.00000 0.00000 0.00000 2.62938 R8 4.32851 0.00000 0.00000 0.00004 0.00004 4.32855 R9 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R10 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R13 2.64165 0.00000 0.00000 0.00000 0.00000 2.64165 R14 2.79574 -0.00001 0.00000 -0.00004 -0.00004 2.79571 R15 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R16 2.79570 0.00000 0.00000 0.00001 0.00001 2.79571 R17 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R18 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R19 2.94492 0.00000 0.00000 0.00000 0.00000 2.94492 R20 2.06646 0.00000 0.00000 0.00000 0.00000 2.06646 R21 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R22 2.64596 -0.00001 0.00000 -0.00001 -0.00001 2.64595 R23 2.27173 -0.00001 0.00000 -0.00001 -0.00001 2.27172 R24 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R25 2.27171 0.00001 0.00000 0.00001 0.00001 2.27172 A1 2.06954 0.00000 0.00000 0.00000 0.00000 2.06954 A2 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A3 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A4 1.65434 0.00000 0.00000 0.00004 0.00004 1.65437 A5 2.08815 0.00000 0.00000 0.00002 0.00002 2.08817 A6 2.08273 0.00000 0.00000 -0.00003 -0.00003 2.08270 A7 1.71675 0.00000 0.00000 -0.00006 -0.00006 1.71670 A8 1.73067 0.00000 0.00000 0.00005 0.00005 1.73072 A9 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A10 1.65435 0.00000 0.00000 0.00002 0.00002 1.65437 A11 2.08816 0.00000 0.00000 0.00000 0.00000 2.08817 A12 2.08270 0.00000 0.00000 0.00000 0.00000 2.08270 A13 1.71673 0.00000 0.00000 -0.00004 -0.00004 1.71669 A14 1.73074 0.00000 0.00000 -0.00002 -0.00002 1.73072 A15 2.02651 0.00000 0.00000 0.00001 0.00001 2.02652 A16 2.06954 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A18 2.09749 0.00000 0.00000 0.00000 0.00000 2.09749 A19 1.58853 0.00000 0.00000 0.00002 0.00002 1.58856 A20 1.86685 0.00000 0.00000 0.00002 0.00002 1.86687 A21 1.73306 0.00000 0.00000 -0.00004 -0.00004 1.73302 A22 2.20585 0.00000 0.00000 -0.00002 -0.00002 2.20583 A23 2.08128 0.00000 0.00000 0.00002 0.00002 2.08129 A24 1.87252 0.00000 0.00000 0.00001 0.00001 1.87252 A25 1.86688 0.00000 0.00000 -0.00002 -0.00002 1.86687 A26 1.58857 0.00000 0.00000 -0.00001 -0.00001 1.58856 A27 1.73297 0.00000 0.00000 0.00006 0.00006 1.73302 A28 2.20585 0.00000 0.00000 -0.00002 -0.00002 2.20583 A29 1.87253 0.00000 0.00000 -0.00001 -0.00001 1.87252 A30 2.08127 0.00000 0.00000 0.00002 0.00002 2.08129 A31 1.93409 0.00000 0.00000 -0.00001 -0.00001 1.93408 A32 1.85772 0.00000 0.00000 0.00001 0.00001 1.85773 A33 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A34 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A35 1.94925 0.00000 0.00000 0.00000 0.00000 1.94925 A36 1.90618 0.00000 0.00000 0.00000 0.00000 1.90618 A37 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A38 1.93408 0.00000 0.00000 0.00001 0.00001 1.93408 A39 1.85774 0.00000 0.00000 -0.00001 -0.00001 1.85773 A40 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A41 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A42 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A43 1.88595 0.00000 0.00000 -0.00001 -0.00001 1.88594 A44 2.27663 0.00000 0.00000 0.00001 0.00001 2.27664 A45 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A46 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A47 2.27664 0.00000 0.00000 0.00000 0.00000 2.27664 A48 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A49 1.89918 0.00000 0.00000 0.00001 0.00001 1.89919 D1 -1.18205 0.00000 0.00000 0.00000 0.00000 -1.18205 D2 -2.97012 0.00000 0.00000 0.00004 0.00004 -2.97008 D3 0.62112 0.00000 0.00000 0.00008 0.00008 0.62120 D4 1.70715 0.00000 0.00000 -0.00003 -0.00003 1.70712 D5 -0.08092 0.00000 0.00000 0.00001 0.00001 -0.08092 D6 -2.77287 0.00000 0.00000 0.00004 0.00004 -2.77282 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.89059 0.00000 0.00000 -0.00006 -0.00006 2.89053 D9 -2.89053 0.00000 0.00000 0.00000 0.00000 -2.89053 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -1.23163 0.00000 0.00000 0.00007 0.00007 -1.23156 D12 1.01521 0.00000 0.00000 0.00006 0.00006 1.01527 D13 2.95937 0.00000 0.00000 0.00006 0.00006 2.95943 D14 0.87895 0.00000 0.00000 0.00009 0.00009 0.87904 D15 3.12580 0.00000 0.00000 0.00008 0.00008 3.12588 D16 -1.21323 0.00000 0.00000 0.00008 0.00008 -1.21315 D17 2.94391 0.00000 0.00000 0.00009 0.00009 2.94400 D18 -1.09243 0.00000 0.00000 0.00007 0.00007 -1.09235 D19 0.85173 0.00000 0.00000 0.00007 0.00007 0.85180 D20 -0.58784 0.00000 0.00000 -0.00007 -0.00007 -0.58792 D21 -2.78861 0.00000 0.00000 -0.00007 -0.00007 -2.78867 D22 1.50276 0.00000 0.00000 -0.00007 -0.00007 1.50268 D23 1.17163 0.00000 0.00000 -0.00001 -0.00001 1.17162 D24 -1.02914 0.00000 0.00000 0.00000 0.00000 -1.02914 D25 -3.02096 0.00000 0.00000 -0.00001 -0.00001 -3.02097 D26 2.98798 0.00000 0.00000 -0.00005 -0.00005 2.98793 D27 0.78721 0.00000 0.00000 -0.00004 -0.00004 0.78717 D28 -1.20461 0.00000 0.00000 -0.00004 -0.00004 -1.20466 D29 1.18209 0.00000 0.00000 -0.00004 -0.00004 1.18205 D30 -1.70711 0.00000 0.00000 -0.00001 -0.00001 -1.70712 D31 2.97015 0.00000 0.00000 -0.00007 -0.00007 2.97008 D32 0.08095 0.00000 0.00000 -0.00003 -0.00003 0.08092 D33 -0.62117 0.00000 0.00000 -0.00002 -0.00002 -0.62120 D34 2.77281 0.00000 0.00000 0.00001 0.00001 2.77282 D35 -1.01536 0.00000 0.00000 0.00008 0.00008 -1.01528 D36 1.23151 0.00000 0.00000 0.00005 0.00005 1.23156 D37 -2.95950 0.00000 0.00000 0.00007 0.00007 -2.95943 D38 -3.12596 0.00000 0.00000 0.00008 0.00008 -3.12588 D39 -0.87909 0.00000 0.00000 0.00005 0.00005 -0.87905 D40 1.21308 0.00000 0.00000 0.00007 0.00007 1.21315 D41 1.09227 0.00000 0.00000 0.00008 0.00008 1.09235 D42 -2.94405 0.00000 0.00000 0.00005 0.00005 -2.94400 D43 -0.85187 0.00000 0.00000 0.00007 0.00007 -0.85180 D44 2.78867 0.00000 0.00000 0.00001 0.00001 2.78868 D45 -1.50270 0.00000 0.00000 0.00002 0.00002 -1.50268 D46 0.58790 0.00000 0.00000 0.00002 0.00002 0.58792 D47 1.02915 0.00000 0.00000 -0.00001 -0.00001 1.02914 D48 3.02097 0.00000 0.00000 0.00000 0.00000 3.02097 D49 -1.17162 0.00000 0.00000 0.00000 0.00000 -1.17161 D50 -0.78721 0.00000 0.00000 0.00004 0.00004 -0.78717 D51 1.20460 0.00000 0.00000 0.00006 0.00006 1.20466 D52 -2.98798 0.00000 0.00000 0.00006 0.00006 -2.98793 D53 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 -1.82120 0.00000 0.00000 -0.00004 -0.00004 -1.82124 D55 1.84607 0.00000 0.00000 -0.00002 -0.00002 1.84605 D56 1.82129 0.00000 0.00000 -0.00005 -0.00005 1.82124 D57 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D58 -2.61591 0.00000 0.00000 0.00001 0.00001 -2.61590 D59 -1.84601 0.00000 0.00000 -0.00004 -0.00004 -1.84605 D60 2.61590 0.00000 0.00000 0.00000 0.00000 2.61590 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.86520 0.00000 0.00000 -0.00003 -0.00003 -1.86523 D63 1.25482 0.00000 0.00000 -0.00003 -0.00003 1.25479 D64 2.73467 0.00000 0.00000 -0.00003 -0.00003 2.73464 D65 -0.42849 0.00000 0.00000 -0.00003 -0.00003 -0.42852 D66 0.07447 0.00000 0.00000 -0.00002 -0.00002 0.07445 D67 -3.08869 0.00000 0.00000 -0.00002 -0.00002 -3.08872 D68 1.86523 0.00000 0.00000 0.00001 0.00001 1.86523 D69 -1.25482 0.00000 0.00000 0.00003 0.00003 -1.25479 D70 -0.07445 0.00000 0.00000 0.00000 0.00000 -0.07445 D71 3.08870 0.00000 0.00000 0.00002 0.00002 3.08872 D72 -2.73467 0.00000 0.00000 0.00003 0.00003 -2.73464 D73 0.42848 0.00000 0.00000 0.00005 0.00005 0.42852 D74 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D75 2.19256 0.00000 0.00000 0.00003 0.00003 2.19259 D76 -2.06250 0.00000 0.00000 0.00004 0.00004 -2.06246 D77 -2.19265 0.00000 0.00000 0.00005 0.00005 -2.19260 D78 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D79 2.02807 0.00000 0.00000 0.00006 0.00006 2.02813 D80 2.06242 0.00000 0.00000 0.00003 0.00003 2.06246 D81 -2.02817 0.00000 0.00000 0.00003 0.00003 -2.02813 D82 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D83 0.12234 0.00000 0.00000 -0.00002 -0.00002 0.12233 D84 -3.03848 0.00000 0.00000 -0.00003 -0.00003 -3.03852 D85 -0.12235 0.00000 0.00000 0.00002 0.00002 -0.12233 D86 3.03849 0.00000 0.00000 0.00002 0.00002 3.03852 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.323572D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2907 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,9) 2.2906 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0875 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R13 R(7,9) 1.3979 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4794 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0801 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4794 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0979 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5584 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0935 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0979 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4002 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2021 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4002 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5759 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1775 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.648 -DE/DX = 0.0 ! ! A4 A(1,2,7) 94.7865 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.642 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.3315 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.3626 -DE/DX = 0.0 ! ! A8 A(7,2,16) 99.1599 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.1113 -DE/DX = 0.0 ! ! A10 A(4,3,9) 94.7873 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.643 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.3297 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.3614 -DE/DX = 0.0 ! ! A14 A(9,3,13) 99.1643 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.1104 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5762 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6481 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1772 -DE/DX = 0.0 ! ! A19 A(2,7,8) 91.0163 -DE/DX = 0.0 ! ! A20 A(2,7,9) 106.9627 -DE/DX = 0.0 ! ! A21 A(2,7,20) 99.2972 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.3861 -DE/DX = 0.0 ! ! A23 A(8,7,20) 119.2483 -DE/DX = 0.0 ! ! A24 A(9,7,20) 107.2873 -DE/DX = 0.0 ! ! A25 A(3,9,7) 106.9646 -DE/DX = 0.0 ! ! A26 A(3,9,10) 91.0183 -DE/DX = 0.0 ! ! A27 A(3,9,19) 99.2916 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.386 -DE/DX = 0.0 ! ! A29 A(7,9,19) 107.288 -DE/DX = 0.0 ! ! A30 A(10,9,19) 119.2483 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.8151 -DE/DX = 0.0 ! ! A32 A(3,13,15) 106.4398 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8486 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.4164 -DE/DX = 0.0 ! ! A35 A(14,13,16) 111.6836 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.216 -DE/DX = 0.0 ! ! A37 A(2,16,13) 112.8481 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.8143 -DE/DX = 0.0 ! ! A39 A(2,16,18) 106.4409 -DE/DX = 0.0 ! ! A40 A(13,16,17) 111.6841 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.2155 -DE/DX = 0.0 ! ! A42 A(17,16,18) 105.4165 -DE/DX = 0.0 ! ! A43 A(9,19,21) 108.0569 -DE/DX = 0.0 ! ! A44 A(9,19,23) 130.4415 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.4903 -DE/DX = 0.0 ! ! A46 A(7,20,21) 108.0562 -DE/DX = 0.0 ! ! A47 A(7,20,22) 130.442 -DE/DX = 0.0 ! ! A48 A(21,20,22) 121.4905 -DE/DX = 0.0 ! ! A49 A(19,21,20) 108.8148 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -67.7263 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -170.1754 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.5877 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 97.8125 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -4.6366 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -158.8735 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0017 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6188 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6154 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0016 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -70.5674 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.1674 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 169.5595 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 50.3602 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.0949 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -69.513 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 168.6737 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.5916 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 48.8006 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6808 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -159.7754 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 86.1016 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.1292 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -58.9654 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -173.0884 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 171.1984 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.1039 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.0192 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 67.7286 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -97.8102 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 170.177 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) 4.6382 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.5907 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 158.8706 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.1757 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 70.5602 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -169.567 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1042 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -50.3683 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 69.5046 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.5825 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -168.6817 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -48.8088 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 159.7792 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -86.0982 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6843 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 58.966 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 173.0887 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.1288 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.1039 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.0187 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -171.1988 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0046 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -104.347 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 105.7722 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 104.352 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0004 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -149.8804 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -105.7683 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 149.8801 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0007 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -106.8684 -DE/DX = 0.0 ! ! D63 D(2,7,20,22) 71.8958 -DE/DX = 0.0 ! ! D64 D(8,7,20,21) 156.6852 -DE/DX = 0.0 ! ! D65 D(8,7,20,22) -24.5506 -DE/DX = 0.0 ! ! D66 D(9,7,20,21) 4.2668 -DE/DX = 0.0 ! ! D67 D(9,7,20,22) -176.9691 -DE/DX = 0.0 ! ! D68 D(3,9,19,21) 106.8695 -DE/DX = 0.0 ! ! D69 D(3,9,19,23) -71.8956 -DE/DX = 0.0 ! ! D70 D(7,9,19,21) -4.2656 -DE/DX = 0.0 ! ! D71 D(7,9,19,23) 176.9692 -DE/DX = 0.0 ! ! D72 D(10,9,19,21) -156.685 -DE/DX = 0.0 ! ! D73 D(10,9,19,23) 24.5498 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) -0.002 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 125.6247 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -118.1727 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -125.6296 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) -0.003 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.1996 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 118.168 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.2053 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) -0.0027 -DE/DX = 0.0 ! ! D83 D(9,19,21,20) 7.0097 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) -174.0924 -DE/DX = 0.0 ! ! D85 D(7,20,21,19) -7.0101 -DE/DX = 0.0 ! ! 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ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 31 minutes 40.2 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 15 19:22:31 2014.