Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87772/Gau-13477.inp" -scrdir="/home/scan-user-1/run/87772/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13478. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6486144.cx1b/rwf ---------------------------------------------------------------------- # opt=tight rb3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver =9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34709 -0.77587 -0.58097 C -1.05426 -1.29056 0.09201 C -1.05425 1.29057 0.09202 C -2.34708 0.77589 -0.58096 H -2.41129 -1.16324 -1.59341 H -3.20544 -1.15895 -0.04237 H -2.41129 1.16327 -1.59339 H -3.20542 1.15897 -0.04234 H -1.03165 2.37118 0.13085 H -1.03167 -2.37118 0.13082 C -0.95886 0.66097 1.46577 H -0.89781 1.26289 2.35429 C -0.95886 -0.66099 1.46576 H -0.89782 -1.26292 2.35428 O 2.17687 0. 0.09388 C 1.47588 -1.1293 -0.17585 O 1.91365 -2.1989 0.0363 C 1.47589 1.1293 -0.17585 O 1.91366 2.19889 0.03629 C 0.12646 -0.7675 -0.7605 H 0.07659 -1.18905 -1.75806 C 0.12646 0.7675 -0.76049 H 0.07659 1.18906 -1.75805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 estimate D2E/DX2 ! ! R2 R(1,4) 1.5518 estimate D2E/DX2 ! ! R3 R(1,5) 1.0859 estimate D2E/DX2 ! ! R4 R(1,6) 1.0833 estimate D2E/DX2 ! ! R5 R(2,10) 1.0816 estimate D2E/DX2 ! ! R6 R(2,13) 1.5142 estimate D2E/DX2 ! ! R7 R(2,20) 1.5474 estimate D2E/DX2 ! ! R8 R(3,4) 1.5457 estimate D2E/DX2 ! ! R9 R(3,9) 1.0816 estimate D2E/DX2 ! ! R10 R(3,11) 1.5142 estimate D2E/DX2 ! ! R11 R(3,22) 1.5474 estimate D2E/DX2 ! ! R12 R(4,7) 1.0859 estimate D2E/DX2 ! ! R13 R(4,8) 1.0833 estimate D2E/DX2 ! ! R14 R(11,12) 1.0749 estimate D2E/DX2 ! ! R15 R(11,13) 1.322 estimate D2E/DX2 ! ! R16 R(13,14) 1.0749 estimate D2E/DX2 ! ! R17 R(15,16) 1.3563 estimate D2E/DX2 ! ! R18 R(15,18) 1.3563 estimate D2E/DX2 ! ! R19 R(16,17) 1.175 estimate D2E/DX2 ! ! R20 R(16,20) 1.5145 estimate D2E/DX2 ! ! R21 R(18,19) 1.175 estimate D2E/DX2 ! ! R22 R(18,22) 1.5145 estimate D2E/DX2 ! ! R23 R(20,21) 1.0841 estimate D2E/DX2 ! ! R24 R(20,22) 1.535 estimate D2E/DX2 ! ! R25 R(22,23) 1.0841 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4495 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.6697 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.177 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.8993 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.7085 estimate D2E/DX2 ! ! A6 A(5,1,6) 106.8907 estimate D2E/DX2 ! ! A7 A(1,2,10) 111.456 estimate D2E/DX2 ! ! A8 A(1,2,13) 108.0144 estimate D2E/DX2 ! ! A9 A(1,2,20) 106.6055 estimate D2E/DX2 ! ! A10 A(10,2,13) 112.4302 estimate D2E/DX2 ! ! A11 A(10,2,20) 109.9728 estimate D2E/DX2 ! ! A12 A(13,2,20) 108.1326 estimate D2E/DX2 ! ! A13 A(4,3,9) 111.456 estimate D2E/DX2 ! ! A14 A(4,3,11) 108.0143 estimate D2E/DX2 ! ! A15 A(4,3,22) 106.6054 estimate D2E/DX2 ! ! A16 A(9,3,11) 112.4302 estimate D2E/DX2 ! ! A17 A(9,3,22) 109.9728 estimate D2E/DX2 ! ! A18 A(11,3,22) 108.1328 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.4495 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.8994 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.7085 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.6698 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.1769 estimate D2E/DX2 ! ! A24 A(7,4,8) 106.8907 estimate D2E/DX2 ! ! A25 A(3,11,12) 121.3774 estimate D2E/DX2 ! ! A26 A(3,11,13) 114.5696 estimate D2E/DX2 ! ! A27 A(12,11,13) 124.0529 estimate D2E/DX2 ! ! A28 A(2,13,11) 114.5696 estimate D2E/DX2 ! ! A29 A(2,13,14) 121.3774 estimate D2E/DX2 ! ! A30 A(11,13,14) 124.053 estimate D2E/DX2 ! ! A31 A(16,15,18) 112.7449 estimate D2E/DX2 ! ! A32 A(15,16,17) 121.9702 estimate D2E/DX2 ! ! A33 A(15,16,20) 109.7781 estimate D2E/DX2 ! ! A34 A(17,16,20) 128.2516 estimate D2E/DX2 ! ! A35 A(15,18,19) 121.9702 estimate D2E/DX2 ! ! A36 A(15,18,22) 109.7781 estimate D2E/DX2 ! ! A37 A(19,18,22) 128.2516 estimate D2E/DX2 ! ! A38 A(2,20,16) 112.7333 estimate D2E/DX2 ! ! A39 A(2,20,21) 109.9012 estimate D2E/DX2 ! ! A40 A(2,20,22) 109.7567 estimate D2E/DX2 ! ! A41 A(16,20,21) 107.6563 estimate D2E/DX2 ! ! A42 A(16,20,22) 103.8213 estimate D2E/DX2 ! ! A43 A(21,20,22) 112.8826 estimate D2E/DX2 ! ! A44 A(3,22,18) 112.7333 estimate D2E/DX2 ! ! A45 A(3,22,20) 109.7568 estimate D2E/DX2 ! ! A46 A(3,22,23) 109.901 estimate D2E/DX2 ! ! A47 A(18,22,20) 103.8212 estimate D2E/DX2 ! ! A48 A(18,22,23) 107.6564 estimate D2E/DX2 ! ! A49 A(20,22,23) 112.8826 estimate D2E/DX2 ! ! D1 D(4,1,2,10) 178.6333 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 54.6528 estimate D2E/DX2 ! ! D3 D(4,1,2,20) -61.3543 estimate D2E/DX2 ! ! D4 D(5,1,2,10) -59.4972 estimate D2E/DX2 ! ! D5 D(5,1,2,13) 176.5222 estimate D2E/DX2 ! ! D6 D(5,1,2,20) 60.5152 estimate D2E/DX2 ! ! D7 D(6,1,2,10) 57.3105 estimate D2E/DX2 ! ! D8 D(6,1,2,13) -66.6701 estimate D2E/DX2 ! ! D9 D(6,1,2,20) 177.3229 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0003 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 121.1281 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.3923 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -121.1275 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0004 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.48 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.393 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4791 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0005 estimate D2E/DX2 ! ! D19 D(1,2,13,11) -57.7458 estimate D2E/DX2 ! ! D20 D(1,2,13,14) 122.2135 estimate D2E/DX2 ! ! D21 D(10,2,13,11) 178.8624 estimate D2E/DX2 ! ! D22 D(10,2,13,14) -1.1783 estimate D2E/DX2 ! ! D23 D(20,2,13,11) 57.26 estimate D2E/DX2 ! ! D24 D(20,2,13,14) -122.7807 estimate D2E/DX2 ! ! D25 D(1,2,20,16) 176.7504 estimate D2E/DX2 ! ! D26 D(1,2,20,21) -63.1554 estimate D2E/DX2 ! ! D27 D(1,2,20,22) 61.5551 estimate D2E/DX2 ! ! D28 D(10,2,20,16) -62.2845 estimate D2E/DX2 ! ! D29 D(10,2,20,21) 57.8096 estimate D2E/DX2 ! ! D30 D(10,2,20,22) -177.4799 estimate D2E/DX2 ! ! D31 D(13,2,20,16) 60.8226 estimate D2E/DX2 ! ! D32 D(13,2,20,21) -179.0832 estimate D2E/DX2 ! ! D33 D(13,2,20,22) -54.3727 estimate D2E/DX2 ! ! D34 D(9,3,4,1) -178.6337 estimate D2E/DX2 ! ! D35 D(9,3,4,7) 59.4967 estimate D2E/DX2 ! ! D36 D(9,3,4,8) -57.311 estimate D2E/DX2 ! ! D37 D(11,3,4,1) -54.6531 estimate D2E/DX2 ! ! D38 D(11,3,4,7) -176.5227 estimate D2E/DX2 ! ! D39 D(11,3,4,8) 66.6696 estimate D2E/DX2 ! ! D40 D(22,3,4,1) 61.3541 estimate D2E/DX2 ! ! D41 D(22,3,4,7) -60.5156 estimate D2E/DX2 ! ! D42 D(22,3,4,8) -177.3232 estimate D2E/DX2 ! ! D43 D(4,3,11,12) -122.2134 estimate D2E/DX2 ! ! D44 D(4,3,11,13) 57.7457 estimate D2E/DX2 ! ! D45 D(9,3,11,12) 1.1783 estimate D2E/DX2 ! ! D46 D(9,3,11,13) -178.8625 estimate D2E/DX2 ! ! D47 D(22,3,11,12) 122.7807 estimate D2E/DX2 ! ! D48 D(22,3,11,13) -57.2601 estimate D2E/DX2 ! ! D49 D(4,3,22,18) -176.7508 estimate D2E/DX2 ! ! D50 D(4,3,22,20) -61.5555 estimate D2E/DX2 ! ! D51 D(4,3,22,23) 63.155 estimate D2E/DX2 ! ! D52 D(9,3,22,18) 62.2842 estimate D2E/DX2 ! ! D53 D(9,3,22,20) 177.4795 estimate D2E/DX2 ! ! D54 D(9,3,22,23) -57.81 estimate D2E/DX2 ! ! D55 D(11,3,22,18) -60.823 estimate D2E/DX2 ! ! D56 D(11,3,22,20) 54.3723 estimate D2E/DX2 ! ! D57 D(11,3,22,23) 179.0828 estimate D2E/DX2 ! ! D58 D(3,11,13,2) 0.0001 estimate D2E/DX2 ! ! D59 D(3,11,13,14) -179.9579 estimate D2E/DX2 ! ! D60 D(12,11,13,2) 179.958 estimate D2E/DX2 ! ! D61 D(12,11,13,14) 0.0 estimate D2E/DX2 ! ! D62 D(18,15,16,17) -177.6551 estimate D2E/DX2 ! ! D63 D(18,15,16,20) 2.4548 estimate D2E/DX2 ! ! D64 D(16,15,18,19) 177.6553 estimate D2E/DX2 ! ! D65 D(16,15,18,22) -2.4545 estimate D2E/DX2 ! ! D66 D(15,16,20,2) -120.1184 estimate D2E/DX2 ! ! D67 D(15,16,20,21) 118.5037 estimate D2E/DX2 ! ! D68 D(15,16,20,22) -1.3999 estimate D2E/DX2 ! ! D69 D(17,16,20,2) 60.0002 estimate D2E/DX2 ! ! D70 D(17,16,20,21) -61.3777 estimate D2E/DX2 ! ! D71 D(17,16,20,22) 178.7188 estimate D2E/DX2 ! ! D72 D(15,18,22,3) 120.1179 estimate D2E/DX2 ! ! D73 D(15,18,22,20) 1.3993 estimate D2E/DX2 ! ! D74 D(15,18,22,23) -118.5043 estimate D2E/DX2 ! ! D75 D(19,18,22,3) -60.0008 estimate D2E/DX2 ! ! D76 D(19,18,22,20) -178.7194 estimate D2E/DX2 ! ! D77 D(19,18,22,23) 61.377 estimate D2E/DX2 ! ! D78 D(2,20,22,3) 0.0003 estimate D2E/DX2 ! ! D79 D(2,20,22,18) 120.7453 estimate D2E/DX2 ! ! D80 D(2,20,22,23) -122.9678 estimate D2E/DX2 ! ! D81 D(16,20,22,3) -120.7447 estimate D2E/DX2 ! ! D82 D(16,20,22,18) 0.0003 estimate D2E/DX2 ! ! D83 D(16,20,22,23) 116.2872 estimate D2E/DX2 ! ! D84 D(21,20,22,3) 122.9686 estimate D2E/DX2 ! ! D85 D(21,20,22,18) -116.2864 estimate D2E/DX2 ! ! D86 D(21,20,22,23) 0.0004 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.347087 -0.775870 -0.580971 2 6 0 -1.054258 -1.290563 0.092006 3 6 0 -1.054247 1.290565 0.092021 4 6 0 -2.347083 0.775890 -0.580959 5 1 0 -2.411292 -1.163236 -1.593409 6 1 0 -3.205435 -1.158953 -0.042365 7 1 0 -2.411293 1.163274 -1.593389 8 1 0 -3.205425 1.158969 -0.042340 9 1 0 -1.031652 2.371183 0.130849 10 1 0 -1.031672 -2.371182 0.130822 11 6 0 -0.958857 0.660973 1.465769 12 1 0 -0.897811 1.262893 2.354293 13 6 0 -0.958864 -0.660988 1.465762 14 1 0 -0.897824 -1.262920 2.354279 15 8 0 2.176867 -0.000004 0.093878 16 6 0 1.475880 -1.129300 -0.175853 17 8 0 1.913648 -2.198897 0.036295 18 6 0 1.475887 1.129296 -0.175851 19 8 0 1.913663 2.198890 0.036294 20 6 0 0.126462 -0.767497 -0.760495 21 1 0 0.076594 -1.189048 -1.758059 22 6 0 0.126464 0.767502 -0.760489 23 1 0 0.076590 1.189062 -1.758049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545708 0.000000 3 C 2.528736 2.581128 0.000000 4 C 1.551760 2.528736 1.545709 0.000000 5 H 1.085912 2.167574 3.271603 2.188467 0.000000 6 H 1.083333 2.159384 3.262791 2.184140 1.742532 7 H 2.188468 3.271608 2.167576 1.085912 2.326510 8 H 2.184140 3.262786 2.159384 1.083333 2.903291 9 H 3.484394 3.662022 1.081551 2.186776 4.167564 10 H 2.186775 1.081552 3.662022 3.484394 2.517033 11 C 2.860218 2.388476 1.514156 2.475777 3.846541 12 H 3.856518 3.415048 2.267843 3.309572 4.874534 13 C 2.475778 1.514157 2.388477 2.860216 3.423496 14 H 3.309573 2.267844 3.415050 3.856517 4.229038 15 O 4.639348 3.479327 3.479320 4.639347 5.025062 16 C 3.860584 2.549383 3.511274 4.290560 4.137720 17 O 4.534301 3.104294 4.581250 5.232990 4.736416 18 C 4.290561 3.511282 2.549381 3.860584 4.730257 19 O 5.232992 4.581260 3.104295 4.534301 5.715335 20 C 2.480069 1.547403 2.521205 2.921079 2.700102 21 H 2.725891 2.170685 3.293946 3.334780 2.493462 22 C 2.921075 2.521207 1.547400 2.480068 3.295711 23 H 3.334768 3.293943 2.170681 2.725884 3.427823 6 7 8 9 10 6 H 0.000000 7 H 2.903287 0.000000 8 H 2.317922 1.742532 0.000000 9 H 4.149361 2.517032 2.494944 0.000000 10 H 2.494943 4.167570 4.149356 4.742365 0.000000 11 C 3.260937 3.423496 2.751265 2.170744 3.313812 12 H 4.115147 4.229036 3.328623 2.487956 4.262422 13 C 2.751272 3.846542 3.260928 3.313812 2.170744 14 H 3.328630 4.874535 4.115137 4.262424 2.487955 15 O 5.507350 5.025067 5.507344 3.989798 3.989809 16 C 4.683312 4.730266 5.212352 4.316847 2.814984 17 O 5.224240 5.715346 6.122610 5.437772 2.951868 18 C 5.212358 4.137721 4.683309 2.814978 4.316856 19 O 6.122619 4.736413 5.224240 2.951865 5.437784 20 C 3.430814 3.295723 3.915161 3.462230 2.169683 21 H 3.703542 3.427844 4.385034 4.179884 2.488688 22 C 3.915161 2.700105 3.430812 2.169679 3.462232 23 H 4.385024 2.493459 3.703537 2.488684 4.179882 11 12 13 14 15 11 C 0.000000 12 H 1.074946 0.000000 13 C 1.321961 2.120031 0.000000 14 H 2.120033 2.525813 1.074947 0.000000 15 O 3.485935 4.019705 3.485940 4.019713 0.000000 16 C 3.439178 4.214100 2.973583 3.471872 1.356262 17 O 4.298085 5.026073 3.558070 3.762111 2.215340 18 C 2.973587 3.471875 3.439189 4.214114 1.356261 19 O 3.558084 3.762126 4.298103 5.026096 2.215339 20 C 2.859142 3.856621 2.479011 3.316085 2.350140 21 H 3.858472 4.885992 3.426958 4.226851 3.042144 22 C 2.479011 3.316085 2.859146 3.856625 2.350141 23 H 3.426957 4.226850 3.858472 4.885994 3.042150 16 17 18 19 20 16 C 0.000000 17 O 1.175026 0.000000 18 C 2.258596 3.363556 0.000000 19 O 3.363556 4.397787 1.175025 0.000000 20 C 1.514476 2.424420 2.400121 3.553648 0.000000 21 H 2.113042 2.759396 3.136259 4.251194 1.084125 22 C 2.400121 3.553648 1.514476 2.424421 1.534999 23 H 3.136265 4.251202 2.113044 2.759394 2.196753 21 22 23 21 H 0.000000 22 C 2.196752 0.000000 23 H 2.378110 1.084125 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 2.347087 0.775870 -0.580971 2 6 0 1.054258 1.290563 0.092006 3 6 0 1.054247 -1.290565 0.092021 4 6 0 2.347083 -0.775890 -0.580959 5 1 0 2.411292 1.163236 -1.593409 6 1 0 3.205435 1.158953 -0.042365 7 1 0 2.411293 -1.163274 -1.593389 8 1 0 3.205425 -1.158969 -0.042340 9 1 0 1.031652 -2.371183 0.130849 10 1 0 1.031672 2.371182 0.130822 11 6 0 0.958857 -0.660973 1.465769 12 1 0 0.897811 -1.262893 2.354293 13 6 0 0.958864 0.660988 1.465762 14 1 0 0.897824 1.262920 2.354279 15 8 0 -2.176867 0.000004 0.093878 16 6 0 -1.475880 1.129300 -0.175853 17 8 0 -1.913648 2.198897 0.036295 18 6 0 -1.475887 -1.129296 -0.175851 19 8 0 -1.913663 -2.198890 0.036294 20 6 0 -0.126462 0.767497 -0.760495 21 1 0 -0.076594 1.189048 -1.758059 22 6 0 -0.126464 -0.767502 -0.760489 23 1 0 -0.076590 -1.189062 -1.758049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3149240 0.9044754 0.6749807 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 837.9455782853 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= 8.04D-04 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.753142476 A.U. after 16 cycles NFock= 16 Conv=0.33D-09 -V/T= 2.0081 ********************************************************************** 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 -- -19.21936 -19.15443 -19.15443 -10.32886 -10.32884 Alpha occ. eigenvalues -- -10.22159 -10.22138 -10.21466 -10.21463 -10.19942 Alpha occ. eigenvalues -- -10.19924 -10.19552 -10.19456 -1.15737 -1.08362 Alpha occ. eigenvalues -- -1.04485 -0.89788 -0.79727 -0.78308 -0.76332 Alpha occ. eigenvalues -- -0.69573 -0.64592 -0.63640 -0.61013 -0.57346 Alpha occ. eigenvalues -- -0.54572 -0.51615 -0.51106 -0.48213 -0.46903 Alpha occ. eigenvalues -- -0.46745 -0.44141 -0.43858 -0.43662 -0.42419 Alpha occ. eigenvalues -- -0.41091 -0.40683 -0.39632 -0.37637 -0.37585 Alpha occ. eigenvalues -- -0.34281 -0.33556 -0.33051 -0.31583 -0.29960 Alpha occ. eigenvalues -- -0.27329 -0.26876 Alpha virt. eigenvalues -- -0.01750 0.00300 0.00437 0.06840 0.10006 Alpha virt. eigenvalues -- 0.11232 0.12637 0.13239 0.15000 0.15530 Alpha virt. eigenvalues -- 0.15626 0.17316 0.17702 0.18254 0.19147 Alpha virt. eigenvalues -- 0.19872 0.21090 0.21709 0.23018 0.26055 Alpha virt. eigenvalues -- 0.27539 0.27666 0.32165 0.32699 0.35257 Alpha virt. eigenvalues -- 0.39110 0.41109 0.42724 0.43889 0.47236 Alpha virt. eigenvalues -- 0.48977 0.51785 0.54582 0.55359 0.55769 Alpha virt. eigenvalues -- 0.57937 0.59830 0.59884 0.61143 0.62152 Alpha virt. eigenvalues -- 0.62338 0.65889 0.66160 0.67787 0.67811 Alpha virt. eigenvalues -- 0.69745 0.71550 0.72790 0.73464 0.77497 Alpha virt. eigenvalues -- 0.78740 0.79914 0.81585 0.82150 0.83892 Alpha virt. eigenvalues -- 0.83906 0.84053 0.84917 0.86430 0.86885 Alpha virt. eigenvalues -- 0.87621 0.87793 0.90624 0.92696 0.94244 Alpha virt. eigenvalues -- 0.94752 0.96889 0.97061 0.98489 0.99918 Alpha virt. eigenvalues -- 1.01010 1.04402 1.05562 1.09460 1.09906 Alpha virt. eigenvalues -- 1.15969 1.18888 1.20251 1.23481 1.24939 Alpha virt. eigenvalues -- 1.26764 1.34403 1.34416 1.39913 1.40623 Alpha virt. eigenvalues -- 1.43562 1.51395 1.54172 1.55828 1.61056 Alpha virt. eigenvalues -- 1.64272 1.65539 1.68075 1.69557 1.70813 Alpha virt. eigenvalues -- 1.71233 1.72180 1.73476 1.75220 1.76178 Alpha virt. eigenvalues -- 1.76808 1.78469 1.81100 1.81512 1.82731 Alpha virt. eigenvalues -- 1.86260 1.87287 1.88448 1.91642 1.92096 Alpha virt. eigenvalues -- 1.95720 1.98208 2.00177 2.00620 2.00930 Alpha virt. eigenvalues -- 2.03817 2.04263 2.07515 2.10377 2.12693 Alpha virt. eigenvalues -- 2.14156 2.16638 2.24519 2.25296 2.25643 Alpha virt. eigenvalues -- 2.28805 2.29985 2.37296 2.39352 2.41972 Alpha virt. eigenvalues -- 2.43916 2.44627 2.46609 2.50430 2.51544 Alpha virt. eigenvalues -- 2.54610 2.57880 2.63163 2.63725 2.65636 Alpha virt. eigenvalues -- 2.66951 2.71545 2.72753 2.73117 2.76499 Alpha virt. eigenvalues -- 2.77038 2.83216 2.86125 2.86900 2.89185 Alpha virt. eigenvalues -- 2.96123 3.00785 3.03241 3.21344 3.26874 Alpha virt. eigenvalues -- 4.05815 4.09954 4.16297 4.21686 4.33058 Alpha virt. eigenvalues -- 4.40915 4.46050 4.46193 4.56126 4.60858 Alpha virt. eigenvalues -- 4.62289 4.91624 4.95767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069479 0.374668 -0.037675 0.353985 0.363905 0.372781 2 C 0.374668 4.917138 -0.001503 -0.037675 -0.034605 -0.031030 3 C -0.037675 -0.001503 4.917138 0.374668 0.000978 0.001284 4 C 0.353985 -0.037675 0.374668 5.069480 -0.032456 -0.030167 5 H 0.363905 -0.034605 0.000978 -0.032456 0.597681 -0.036085 6 H 0.372781 -0.031030 0.001284 -0.030167 -0.036085 0.573582 7 H -0.032455 0.000978 -0.034605 0.363905 -0.008715 0.004315 8 H -0.030167 0.001283 -0.031030 0.372781 0.004315 -0.010126 9 H 0.005289 -0.000150 0.374038 -0.035656 -0.000153 -0.000134 10 H -0.035656 0.374038 -0.000150 0.005289 -0.001901 -0.002328 11 C -0.030727 -0.049049 0.387792 -0.036909 0.000981 0.002005 12 H -0.000146 0.005782 -0.043911 0.003243 0.000020 -0.000015 13 C -0.036909 0.387792 -0.049049 -0.030726 0.005110 -0.003893 14 H 0.003243 -0.043911 0.005782 -0.000146 -0.000174 0.000500 15 O -0.000111 0.000274 0.000273 -0.000111 0.000001 0.000001 16 C 0.004118 -0.026332 0.001119 -0.000038 0.000106 -0.000112 17 O 0.000058 0.001174 -0.000017 -0.000005 0.000000 0.000000 18 C -0.000038 0.001119 -0.026332 0.004118 -0.000017 0.000010 19 O -0.000005 -0.000017 0.001174 0.000058 0.000000 0.000000 20 C -0.041259 0.345924 -0.036116 -0.025277 -0.005970 0.005107 21 H -0.005887 -0.024258 0.001752 0.000240 0.004928 0.000041 22 C -0.025277 -0.036116 0.345924 -0.041259 0.001327 0.000385 23 H 0.000240 0.001752 -0.024258 -0.005887 -0.000440 0.000012 7 8 9 10 11 12 1 C -0.032455 -0.030167 0.005289 -0.035656 -0.030727 -0.000146 2 C 0.000978 0.001283 -0.000150 0.374038 -0.049049 0.005782 3 C -0.034605 -0.031030 0.374038 -0.000150 0.387792 -0.043911 4 C 0.363905 0.372781 -0.035656 0.005289 -0.036909 0.003243 5 H -0.008715 0.004315 -0.000153 -0.001901 0.000981 0.000020 6 H 0.004315 -0.010126 -0.000134 -0.002328 0.002005 -0.000015 7 H 0.597680 -0.036085 -0.001901 -0.000153 0.005110 -0.000174 8 H -0.036085 0.573583 -0.002328 -0.000134 -0.003893 0.000500 9 H -0.001901 -0.002328 0.581735 -0.000002 -0.035434 -0.005692 10 H -0.000153 -0.000134 -0.000002 0.581735 0.006696 -0.000132 11 C 0.005110 -0.003893 -0.035434 0.006696 4.948287 0.372522 12 H -0.000174 0.000500 -0.005692 -0.000132 0.372522 0.572090 13 C 0.000981 0.002005 0.006696 -0.035434 0.666314 -0.046947 14 H 0.000020 -0.000015 -0.000132 -0.005692 -0.046947 -0.007057 15 O 0.000001 0.000001 0.000147 0.000147 -0.000337 -0.000022 16 C -0.000017 0.000010 -0.000071 -0.003057 0.002076 -0.000022 17 O 0.000000 0.000000 0.000001 0.004675 -0.000052 0.000000 18 C 0.000106 -0.000112 -0.003057 -0.000071 0.000484 0.000894 19 O 0.000000 0.000000 0.004675 0.000001 -0.001067 -0.000119 20 C 0.001326 0.000385 0.006131 -0.043521 -0.033468 -0.000174 21 H -0.000440 0.000012 -0.000161 -0.002445 0.001052 0.000021 22 C -0.005970 0.005107 -0.043521 0.006131 -0.035003 0.003409 23 H 0.004928 0.000041 -0.002445 -0.000161 0.004722 -0.000175 13 14 15 16 17 18 1 C -0.036909 0.003243 -0.000111 0.004118 0.000058 -0.000038 2 C 0.387792 -0.043911 0.000274 -0.026332 0.001174 0.001119 3 C -0.049049 0.005782 0.000273 0.001119 -0.000017 -0.026332 4 C -0.030726 -0.000146 -0.000111 -0.000038 -0.000005 0.004118 5 H 0.005110 -0.000174 0.000001 0.000106 0.000000 -0.000017 6 H -0.003893 0.000500 0.000001 -0.000112 0.000000 0.000010 7 H 0.000981 0.000020 0.000001 -0.000017 0.000000 0.000106 8 H 0.002005 -0.000015 0.000001 0.000010 0.000000 -0.000112 9 H 0.006696 -0.000132 0.000147 -0.000071 0.000001 -0.003057 10 H -0.035434 -0.005692 0.000147 -0.003057 0.004675 -0.000071 11 C 0.666314 -0.046947 -0.000337 0.002076 -0.000052 0.000484 12 H -0.046947 -0.007057 -0.000022 -0.000022 0.000000 0.000894 13 C 4.948286 0.372522 -0.000337 0.000484 -0.001067 0.002076 14 H 0.372522 0.572089 -0.000022 0.000894 -0.000119 -0.000022 15 O -0.000337 -0.000022 8.293503 0.232246 -0.070919 0.232246 16 C 0.000484 0.000894 0.232246 4.322842 0.632989 -0.021469 17 O -0.001067 -0.000119 -0.070919 0.632989 7.938213 -0.000259 18 C 0.002076 -0.000022 0.232246 -0.021469 -0.000259 4.322842 19 O -0.000052 0.000000 -0.070919 -0.000259 -0.000035 0.632989 20 C -0.035003 0.003409 -0.100558 0.302006 -0.081922 -0.044829 21 H 0.004722 -0.000175 0.001673 -0.026138 -0.000853 0.003632 22 C -0.033468 -0.000174 -0.100558 -0.044829 0.003485 0.302006 23 H 0.001052 0.000021 0.001673 0.003632 -0.000051 -0.026138 19 20 21 22 23 1 C -0.000005 -0.041259 -0.005887 -0.025277 0.000240 2 C -0.000017 0.345924 -0.024258 -0.036116 0.001752 3 C 0.001174 -0.036116 0.001752 0.345924 -0.024258 4 C 0.000058 -0.025277 0.000240 -0.041259 -0.005887 5 H 0.000000 -0.005970 0.004928 0.001327 -0.000440 6 H 0.000000 0.005107 0.000041 0.000385 0.000012 7 H 0.000000 0.001326 -0.000440 -0.005970 0.004928 8 H 0.000000 0.000385 0.000012 0.005107 0.000041 9 H 0.004675 0.006131 -0.000161 -0.043521 -0.002445 10 H 0.000001 -0.043521 -0.002445 0.006131 -0.000161 11 C -0.001067 -0.033468 0.001052 -0.035003 0.004722 12 H -0.000119 -0.000174 0.000021 0.003409 -0.000175 13 C -0.000052 -0.035003 0.004722 -0.033468 0.001052 14 H 0.000000 0.003409 -0.000175 -0.000174 0.000021 15 O -0.070919 -0.100558 0.001673 -0.100558 0.001673 16 C -0.000259 0.302006 -0.026138 -0.044829 0.003632 17 O -0.000035 -0.081922 -0.000853 0.003485 -0.000051 18 C 0.632989 -0.044829 0.003632 0.302006 -0.026138 19 O 7.938213 0.003485 -0.000051 -0.081922 -0.000853 20 C 0.003485 5.449923 0.346662 0.243512 -0.027136 21 H -0.000051 0.346662 0.550765 -0.027136 -0.005831 22 C -0.081922 0.243512 -0.027136 5.449922 0.346663 23 H -0.000853 -0.027136 -0.005831 0.346663 0.550765 Mulliken charges: 1 1 C -0.271452 2 C -0.127278 3 C -0.127279 4 C -0.271453 5 H 0.141166 6 H 0.153866 7 H 0.141166 8 H 0.153866 9 H 0.152127 10 H 0.152127 11 C -0.125154 12 H 0.146105 13 C -0.125153 14 H 0.146105 15 O -0.418290 16 C 0.619824 17 O -0.425296 18 C 0.619824 19 O -0.425296 20 C -0.232637 21 H 0.177874 22 C -0.232637 23 H 0.177874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023580 2 C 0.024849 3 C 0.024849 4 C 0.023580 11 C 0.020951 13 C 0.020952 15 O -0.418290 16 C 0.619824 17 O -0.425296 18 C 0.619824 19 O -0.425296 20 C -0.054763 22 C -0.054763 Electronic spatial extent (au): = 1829.6363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5790 Y= 0.0000 Z= -1.3984 Tot= 4.7878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1703 YY= -82.3673 ZZ= -68.6467 XY= 0.0000 XZ= 2.1981 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4422 YY= -4.6392 ZZ= 9.0814 XY= 0.0000 XZ= 2.1981 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2804 YYY= -0.0001 ZZZ= 0.6061 XYY= 22.7252 XXY= 0.0002 XXZ= -5.4872 XZZ= -8.1185 YZZ= 0.0000 YYZ= 0.2767 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1245.2816 YYYY= -817.7484 ZZZZ= -327.9367 XXXY= -0.0003 XXXZ= 8.5204 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 1.4179 ZZZY= 0.0000 XXYY= -373.8177 XXZZ= -258.0586 YYZZ= -171.4824 XXYZ= 0.0000 YYXZ= 6.0051 ZZXY= 0.0000 N-N= 8.379455782853D+02 E-N=-3.103656135519D+03 KE= 6.078551159231D+02 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 0.001905452 0.003766333 0.001069591 2 6 -0.000442894 0.002832751 0.003311073 3 6 -0.000444205 -0.002832825 0.003311121 4 6 0.001905555 -0.003766143 0.001070725 5 1 -0.000199997 -0.002736481 -0.006806407 6 1 -0.005821990 -0.002763228 0.003774845 7 1 -0.000199923 0.002736625 -0.006806838 8 1 -0.005821868 0.002763091 0.003774784 9 1 0.000347091 0.007715757 0.000203076 10 1 0.000347162 -0.007715464 0.000202836 11 6 -0.000282103 0.015267952 -0.005615446 12 1 0.000355718 0.005004757 0.006570916 13 6 -0.000282174 -0.015268197 -0.005615885 14 1 0.000355659 -0.005004459 0.006570541 15 8 0.026586271 -0.000000450 0.010990736 16 6 -0.024903559 0.018473175 -0.011495404 17 8 0.017772349 -0.043627089 0.008726034 18 6 -0.024904225 -0.018473330 -0.011495974 19 8 0.017772858 0.043627655 0.008726200 20 6 -0.000710630 0.003842853 0.001992183 21 1 -0.001312742 -0.003370987 -0.007225248 22 6 -0.000709306 -0.003843246 0.001991687 23 1 -0.001312502 0.003370951 -0.007225147 ------------------------------------------------------------------- Cartesian Forces: Max 0.043627655 RMS 0.011328904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047910395 RMS 0.006696816 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00354 0.00568 0.00881 0.00961 0.01228 Eigenvalues --- 0.01515 0.01693 0.01951 0.01954 0.02771 Eigenvalues --- 0.03069 0.03674 0.04140 0.04432 0.04544 Eigenvalues --- 0.04839 0.04934 0.04939 0.05049 0.05505 Eigenvalues --- 0.05759 0.06478 0.07438 0.07749 0.07750 Eigenvalues --- 0.08053 0.08099 0.08745 0.09422 0.10455 Eigenvalues --- 0.12209 0.16000 0.16000 0.16298 0.18641 Eigenvalues --- 0.21656 0.24028 0.24595 0.25000 0.25000 Eigenvalues --- 0.25997 0.26070 0.27855 0.27938 0.28060 Eigenvalues --- 0.29562 0.30171 0.30794 0.35289 0.35289 Eigenvalues --- 0.35501 0.35501 0.35595 0.35595 0.35807 Eigenvalues --- 0.35808 0.36612 0.36612 0.48618 0.51961 Eigenvalues --- 0.54709 1.18444 1.18445 RFO step: Lambda=-9.67112299D-03 EMin= 3.54188118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01510923 RMS(Int)= 0.00005203 Iteration 2 RMS(Cart)= 0.00004293 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92097 0.00505 0.00000 0.01706 0.01706 2.93802 R2 2.93240 0.00399 0.00000 0.01290 0.01291 2.94531 R3 2.05208 0.00733 0.00000 0.02023 0.02023 2.07231 R4 2.04720 0.00747 0.00000 0.02042 0.02042 2.06762 R5 2.04384 0.00772 0.00000 0.02100 0.02100 2.06484 R6 2.86134 0.00054 0.00000 0.00367 0.00367 2.86501 R7 2.92417 0.00569 0.00000 0.01834 0.01833 2.94250 R8 2.92097 0.00505 0.00000 0.01705 0.01706 2.93802 R9 2.04384 0.00772 0.00000 0.02100 0.02100 2.06484 R10 2.86134 0.00054 0.00000 0.00367 0.00367 2.86501 R11 2.92416 0.00569 0.00000 0.01834 0.01834 2.94250 R12 2.05208 0.00734 0.00000 0.02023 0.02023 2.07231 R13 2.04720 0.00747 0.00000 0.02042 0.02042 2.06762 R14 2.03135 0.00825 0.00000 0.02196 0.02196 2.05332 R15 2.49814 0.01948 0.00000 0.03364 0.03364 2.53178 R16 2.03135 0.00825 0.00000 0.02196 0.02196 2.05332 R17 2.56296 0.02385 0.00000 0.04799 0.04803 2.61099 R18 2.56296 0.02385 0.00000 0.04799 0.04803 2.61099 R19 2.22048 0.04791 0.00000 0.04012 0.04012 2.26060 R20 2.86194 0.00799 0.00000 0.02294 0.02292 2.88487 R21 2.22048 0.04791 0.00000 0.04012 0.04012 2.26060 R22 2.86195 0.00799 0.00000 0.02293 0.02292 2.88487 R23 2.04870 0.00802 0.00000 0.02199 0.02199 2.07069 R24 2.90073 0.00902 0.00000 0.01655 0.01650 2.91723 R25 2.04870 0.00802 0.00000 0.02199 0.02199 2.07069 A1 1.91025 0.00107 0.00000 0.00151 0.00150 1.91175 A2 1.91410 -0.00049 0.00000 -0.00263 -0.00263 1.91147 A3 1.90550 -0.00041 0.00000 -0.00094 -0.00094 1.90456 A4 1.93556 -0.00064 0.00000 0.00024 0.00024 1.93580 A5 1.93223 0.00022 0.00000 0.00126 0.00126 1.93349 A6 1.86560 0.00021 0.00000 0.00046 0.00046 1.86605 A7 1.94527 0.00013 0.00000 0.00090 0.00090 1.94618 A8 1.88521 0.00007 0.00000 -0.00090 -0.00090 1.88431 A9 1.86062 -0.00015 0.00000 0.00016 0.00015 1.86077 A10 1.96228 -0.00024 0.00000 0.00117 0.00117 1.96345 A11 1.91939 -0.00009 0.00000 -0.00082 -0.00081 1.91858 A12 1.88727 0.00030 0.00000 -0.00061 -0.00061 1.88666 A13 1.94527 0.00013 0.00000 0.00090 0.00090 1.94618 A14 1.88521 0.00007 0.00000 -0.00090 -0.00090 1.88431 A15 1.86062 -0.00015 0.00000 0.00016 0.00015 1.86077 A16 1.96228 -0.00024 0.00000 0.00117 0.00117 1.96345 A17 1.91939 -0.00009 0.00000 -0.00082 -0.00081 1.91858 A18 1.88727 0.00030 0.00000 -0.00061 -0.00061 1.88666 A19 1.91025 0.00107 0.00000 0.00151 0.00150 1.91175 A20 1.93556 -0.00064 0.00000 0.00024 0.00024 1.93580 A21 1.93223 0.00022 0.00000 0.00126 0.00126 1.93349 A22 1.91410 -0.00049 0.00000 -0.00263 -0.00263 1.91147 A23 1.90550 -0.00041 0.00000 -0.00094 -0.00094 1.90456 A24 1.86560 0.00021 0.00000 0.00046 0.00046 1.86606 A25 2.11844 0.00018 0.00000 -0.00237 -0.00237 2.11606 A26 1.99962 -0.00129 0.00000 -0.00079 -0.00079 1.99883 A27 2.16513 0.00111 0.00000 0.00316 0.00316 2.16829 A28 1.99962 -0.00129 0.00000 -0.00079 -0.00079 1.99883 A29 2.11844 0.00018 0.00000 -0.00237 -0.00237 2.11606 A30 2.16513 0.00111 0.00000 0.00316 0.00316 2.16829 A31 1.96777 -0.00511 0.00000 -0.00574 -0.00568 1.96209 A32 2.12878 0.00054 0.00000 0.00262 0.00260 2.13139 A33 1.91599 -0.00097 0.00000 -0.00484 -0.00486 1.91113 A34 2.23841 0.00044 0.00000 0.00224 0.00223 2.24064 A35 2.12878 0.00054 0.00000 0.00262 0.00260 2.13139 A36 1.91599 -0.00097 0.00000 -0.00484 -0.00486 1.91113 A37 2.23841 0.00044 0.00000 0.00224 0.00223 2.24064 A38 1.96757 -0.00235 0.00000 -0.00199 -0.00197 1.96559 A39 1.91814 0.00008 0.00000 -0.00805 -0.00806 1.91008 A40 1.91562 0.00006 0.00000 0.00066 0.00067 1.91628 A41 1.87896 -0.00029 0.00000 0.00257 0.00255 1.88151 A42 1.81202 0.00353 0.00000 0.00796 0.00792 1.81994 A43 1.97017 -0.00098 0.00000 -0.00027 -0.00030 1.96987 A44 1.96757 -0.00235 0.00000 -0.00199 -0.00197 1.96559 A45 1.91562 0.00006 0.00000 0.00065 0.00066 1.91628 A46 1.91813 0.00008 0.00000 -0.00805 -0.00806 1.91008 A47 1.81202 0.00353 0.00000 0.00796 0.00792 1.81994 A48 1.87896 -0.00029 0.00000 0.00257 0.00255 1.88151 A49 1.97017 -0.00098 0.00000 -0.00028 -0.00030 1.96987 D1 3.11774 0.00069 0.00000 0.00205 0.00205 3.11979 D2 0.95387 0.00087 0.00000 0.00060 0.00060 0.95447 D3 -1.07083 0.00056 0.00000 0.00167 0.00168 -1.06916 D4 -1.03842 0.00026 0.00000 0.00164 0.00163 -1.03679 D5 3.08089 0.00044 0.00000 0.00019 0.00019 3.08108 D6 1.05619 0.00013 0.00000 0.00126 0.00126 1.05745 D7 1.00026 0.00000 0.00000 0.00015 0.00015 1.00041 D8 -1.16361 0.00018 0.00000 -0.00129 -0.00129 -1.16491 D9 3.09487 -0.00013 0.00000 -0.00023 -0.00022 3.09465 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11408 -0.00032 0.00000 -0.00214 -0.00214 2.11195 D12 -2.10124 -0.00033 0.00000 -0.00060 -0.00060 -2.10184 D13 -2.11407 0.00032 0.00000 0.00213 0.00214 -2.11194 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D15 2.06787 -0.00001 0.00000 0.00153 0.00153 2.06940 D16 2.10125 0.00033 0.00000 0.00060 0.00060 2.10185 D17 -2.06785 0.00001 0.00000 -0.00154 -0.00154 -2.06939 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 -1.00785 0.00056 0.00000 0.00074 0.00074 -1.00712 D20 2.13303 0.00011 0.00000 -0.00119 -0.00119 2.13184 D21 3.12174 0.00051 0.00000 -0.00054 -0.00055 3.12119 D22 -0.02057 0.00007 0.00000 -0.00247 -0.00247 -0.02304 D23 0.99938 0.00057 0.00000 0.00016 0.00014 0.99952 D24 -2.14293 0.00013 0.00000 -0.00177 -0.00178 -2.14471 D25 3.08488 0.00180 0.00000 0.00684 0.00681 3.09169 D26 -1.10227 -0.00007 0.00000 0.00320 0.00320 -1.09907 D27 1.07434 -0.00122 0.00000 -0.00223 -0.00223 1.07211 D28 -1.08707 0.00181 0.00000 0.00756 0.00753 -1.07954 D29 1.00897 -0.00006 0.00000 0.00392 0.00393 1.01289 D30 -3.09761 -0.00121 0.00000 -0.00151 -0.00150 -3.09911 D31 1.06155 0.00164 0.00000 0.00810 0.00807 1.06963 D32 -3.12559 -0.00022 0.00000 0.00446 0.00447 -3.12113 D33 -0.94898 -0.00137 0.00000 -0.00097 -0.00096 -0.94995 D34 -3.11775 -0.00069 0.00000 -0.00205 -0.00205 -3.11980 D35 1.03841 -0.00026 0.00000 -0.00163 -0.00163 1.03678 D36 -1.00027 0.00000 0.00000 -0.00015 -0.00015 -1.00042 D37 -0.95388 -0.00087 0.00000 -0.00061 -0.00060 -0.95448 D38 -3.08090 -0.00044 0.00000 -0.00019 -0.00018 -3.08109 D39 1.16360 -0.00018 0.00000 0.00129 0.00129 1.16490 D40 1.07083 -0.00056 0.00000 -0.00167 -0.00168 1.06915 D41 -1.05620 -0.00013 0.00000 -0.00126 -0.00126 -1.05745 D42 -3.09487 0.00013 0.00000 0.00023 0.00022 -3.09465 D43 -2.13303 -0.00011 0.00000 0.00119 0.00119 -2.13184 D44 1.00785 -0.00056 0.00000 -0.00074 -0.00073 1.00712 D45 0.02057 -0.00007 0.00000 0.00247 0.00247 0.02304 D46 -3.12174 -0.00051 0.00000 0.00054 0.00055 -3.12119 D47 2.14293 -0.00013 0.00000 0.00177 0.00178 2.14471 D48 -0.99938 -0.00057 0.00000 -0.00015 -0.00014 -0.99952 D49 -3.08488 -0.00180 0.00000 -0.00684 -0.00681 -3.09170 D50 -1.07435 0.00122 0.00000 0.00223 0.00223 -1.07212 D51 1.10226 0.00007 0.00000 -0.00320 -0.00320 1.09906 D52 1.08706 -0.00181 0.00000 -0.00756 -0.00753 1.07953 D53 3.09760 0.00121 0.00000 0.00151 0.00150 3.09911 D54 -1.00897 0.00006 0.00000 -0.00392 -0.00393 -1.01290 D55 -1.06156 -0.00164 0.00000 -0.00810 -0.00807 -1.06964 D56 0.94897 0.00137 0.00000 0.00097 0.00096 0.94994 D57 3.12558 0.00022 0.00000 -0.00446 -0.00447 3.12112 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.14086 0.00046 0.00000 0.00199 0.00199 -3.13887 D60 3.14086 -0.00046 0.00000 -0.00199 -0.00199 3.13887 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.10067 -0.00032 0.00000 -0.00107 -0.00103 -3.10170 D63 0.04284 -0.00043 0.00000 -0.01094 -0.01091 0.03193 D64 3.10067 0.00032 0.00000 0.00107 0.00103 3.10170 D65 -0.04284 0.00043 0.00000 0.01094 0.01091 -0.03193 D66 -2.09646 -0.00091 0.00000 0.00143 0.00146 -2.09500 D67 2.06828 0.00066 0.00000 0.01102 0.01104 2.07932 D68 -0.02443 0.00013 0.00000 0.00608 0.00611 -0.01832 D69 1.04720 -0.00103 0.00000 -0.00923 -0.00921 1.03799 D70 -1.07124 0.00054 0.00000 0.00035 0.00036 -1.07088 D71 3.11923 0.00001 0.00000 -0.00458 -0.00457 3.11466 D72 2.09645 0.00091 0.00000 -0.00144 -0.00146 2.09499 D73 0.02442 -0.00013 0.00000 -0.00608 -0.00611 0.01832 D74 -2.06829 -0.00066 0.00000 -0.01102 -0.01104 -2.07933 D75 -1.04721 0.00103 0.00000 0.00923 0.00922 -1.03799 D76 -3.11924 -0.00001 0.00000 0.00458 0.00457 -3.11467 D77 1.07123 -0.00054 0.00000 -0.00035 -0.00036 1.07087 D78 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10740 -0.00074 0.00000 0.00248 0.00251 2.10991 D80 -2.14619 0.00054 0.00000 0.01012 0.01012 -2.13607 D81 -2.10739 0.00074 0.00000 -0.00248 -0.00251 -2.10990 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D83 2.02959 0.00127 0.00000 0.00763 0.00761 2.03721 D84 2.14621 -0.00054 0.00000 -0.01012 -0.01012 2.13608 D85 -2.02958 -0.00127 0.00000 -0.00763 -0.00761 -2.03719 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.047910 0.000015 NO RMS Force 0.006697 0.000010 NO Maximum Displacement 0.077496 0.000060 NO RMS Displacement 0.015098 0.000040 NO Predicted change in Energy=-4.922536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356736 -0.779286 -0.581991 2 6 0 -1.056552 -1.299182 0.093606 3 6 0 -1.056543 1.299185 0.093622 4 6 0 -2.356732 0.779306 -0.581978 5 1 0 -2.420132 -1.170718 -1.604406 6 1 0 -3.223160 -1.167482 -0.038159 7 1 0 -2.420133 1.170756 -1.604386 8 1 0 -3.223151 1.167497 -0.038134 9 1 0 -1.033315 2.390975 0.130669 10 1 0 -1.033332 -2.390973 0.130641 11 6 0 -0.960795 0.669874 1.469614 12 1 0 -0.900873 1.281145 2.365934 13 6 0 -0.960801 -0.669888 1.469606 14 1 0 -0.900884 -1.281170 2.365919 15 8 0 2.205236 -0.000005 0.104673 16 6 0 1.490485 -1.148287 -0.177483 17 8 0 1.929198 -2.239906 0.039148 18 6 0 1.490493 1.148281 -0.177482 19 8 0 1.929214 2.239898 0.039149 20 6 0 0.131892 -0.771862 -0.763195 21 1 0 0.071991 -1.197633 -1.771075 22 6 0 0.131895 0.771867 -0.763189 23 1 0 0.071990 1.197646 -1.771066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554735 0.000000 3 C 2.543029 2.598366 0.000000 4 C 1.558592 2.543029 1.554735 0.000000 5 H 1.096618 2.181536 3.292885 2.202719 0.000000 6 H 1.094139 2.174602 3.285733 2.199186 1.760112 7 H 2.202720 3.292890 2.181536 1.096618 2.341475 8 H 2.199186 3.285728 2.174601 1.094139 2.926653 9 H 3.508544 3.690416 1.092665 2.203810 4.197547 10 H 2.203809 1.092665 3.690416 3.508544 2.534289 11 C 2.873639 2.404111 1.516098 2.483878 3.868727 12 H 3.880100 3.441772 2.277710 3.325892 4.907482 13 C 2.483879 1.516099 2.404111 2.873637 3.439481 14 H 3.325893 2.277710 3.441772 3.880097 4.252504 15 O 4.678715 3.511017 3.511013 4.678714 5.068091 16 C 3.885987 2.565864 3.542734 4.322073 4.162876 17 O 4.570389 3.130916 4.630635 5.279265 4.770860 18 C 4.322073 3.542740 2.565864 3.885988 4.765172 19 O 5.279266 4.630642 3.130918 4.570390 5.766315 20 C 2.495228 1.557105 2.536878 2.938063 2.716533 21 H 2.736357 2.181962 3.314330 3.349767 2.497835 22 C 2.938059 2.536878 1.557104 2.495228 3.315739 23 H 3.349756 3.314326 2.181961 2.736353 3.442034 6 7 8 9 10 6 H 0.000000 7 H 2.926650 0.000000 8 H 2.334980 1.760112 0.000000 9 H 4.181691 2.534288 2.514115 0.000000 10 H 2.514114 4.197552 4.181686 4.781947 0.000000 11 C 3.281395 3.439481 2.763908 2.181793 3.341690 12 H 4.143483 4.252502 3.344463 2.499135 4.300992 13 C 2.763915 3.868727 3.281386 3.341690 2.181793 14 H 3.344470 4.907482 4.143473 4.300992 2.499135 15 O 5.554357 5.068096 5.554353 4.025626 4.025633 16 C 4.715742 4.765180 5.253631 4.357854 2.829993 17 O 5.263350 5.766325 6.177626 5.498174 2.967790 18 C 5.253636 4.162878 4.715742 2.829991 4.357861 19 O 6.177634 4.770858 5.263352 2.967789 5.498182 20 C 3.455223 3.315750 3.942480 3.487153 2.185911 21 H 3.723160 3.442054 4.410769 4.209090 2.502463 22 C 3.942479 2.716537 3.455223 2.185911 3.487154 23 H 4.410761 2.497835 3.723159 2.502464 4.209086 11 12 13 14 15 11 C 0.000000 12 H 1.086569 0.000000 13 C 1.339762 2.147912 0.000000 14 H 2.147912 2.562315 1.086569 0.000000 15 O 3.512200 4.050007 3.512203 4.050011 0.000000 16 C 3.468056 4.253199 2.991750 3.493594 1.381677 17 O 4.343399 5.081440 3.586539 3.787136 2.257797 18 C 2.991757 3.493601 3.468066 4.253211 1.381677 19 O 3.586552 3.787153 4.343414 5.081459 2.257797 20 C 2.873675 3.882382 2.487927 3.334273 2.376491 21 H 3.880245 4.919924 3.441975 4.250669 3.082772 22 C 2.487928 3.334275 2.873677 3.882385 2.376491 23 H 3.441975 4.250671 3.880244 4.919924 3.082775 16 17 18 19 20 16 C 0.000000 17 O 1.196257 0.000000 18 C 2.296568 3.423332 0.000000 19 O 3.423332 4.479804 1.196257 0.000000 20 C 1.526606 2.455446 2.424006 3.597891 0.000000 21 H 2.134033 2.795078 3.170963 4.306136 1.095761 22 C 2.424006 3.597891 1.526607 2.455446 1.543729 23 H 3.170968 4.306142 2.134033 2.795075 2.213223 21 22 23 21 H 0.000000 22 C 2.213223 0.000000 23 H 2.395280 1.095761 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 2.362496 0.779288 -0.580481 2 6 0 1.061526 1.299182 0.093603 3 6 0 1.061519 -1.299184 0.093617 4 6 0 2.362493 -0.779304 -0.580469 5 1 0 2.427081 1.170721 -1.602821 6 1 0 3.228285 1.167485 -0.035640 7 1 0 2.427084 -1.170753 -1.602803 8 1 0 3.228279 -1.167495 -0.035617 9 1 0 1.038248 -2.390974 0.130636 10 1 0 1.038262 2.390973 0.130611 11 6 0 0.964169 -0.669875 1.469498 12 1 0 0.903205 -1.281146 2.365747 13 6 0 0.964174 0.669888 1.469491 14 1 0 0.903214 1.281169 2.365733 15 8 0 -2.200271 0.000003 0.100874 16 6 0 -1.485194 1.148285 -0.180450 17 8 0 -1.924160 2.239904 0.035671 18 6 0 -1.485200 -1.148283 -0.180450 19 8 0 -1.924172 -2.239899 0.035669 20 6 0 -0.125920 0.771863 -0.764581 21 1 0 -0.064846 1.197634 -1.772390 22 6 0 -0.125922 -0.771867 -0.764576 23 1 0 -0.064843 -1.197645 -1.772382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2844950 0.8930437 0.6619084 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 830.1944435129 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= 8.57D-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 0.000263 0.000000 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758109992 A.U. after 13 cycles NFock= 13 Conv=0.10D-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 0.000045046 0.000939721 -0.000376339 2 6 -0.000222462 0.000811847 0.002036372 3 6 -0.000222886 -0.000811734 0.002036339 4 6 0.000045241 -0.000939661 -0.000376199 5 1 0.000019252 -0.000038583 -0.000169437 6 1 0.000108364 -0.000089907 0.000138648 7 1 0.000019270 0.000038571 -0.000169502 8 1 0.000108372 0.000089881 0.000138593 9 1 0.000187205 0.000004878 -0.000209307 10 1 0.000187178 -0.000004885 -0.000209288 11 6 -0.000040949 0.000013512 -0.000767072 12 1 -0.000009865 -0.000359933 -0.000033065 13 6 -0.000041097 -0.000013609 -0.000767182 14 1 -0.000009861 0.000359947 -0.000033019 15 8 0.009194154 -0.000000122 0.003625479 16 6 -0.008511517 0.000287484 -0.002715061 17 8 0.002226845 -0.001602414 0.000646812 18 6 -0.008511961 -0.000287399 -0.002714817 19 8 0.002226956 0.001602448 0.000646751 20 6 0.001751808 0.001388621 -0.000213050 21 1 -0.000150670 -0.000001406 -0.000151199 22 6 0.001752231 -0.001388642 -0.000213242 23 1 -0.000150657 0.000001390 -0.000151215 ------------------------------------------------------------------- Cartesian Forces: Max 0.009194154 RMS 0.002074882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368245 RMS 0.000779119 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-03 DEPred=-4.92D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0552D-01 Trust test= 1.01D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00353 0.00567 0.00884 0.00961 0.01231 Eigenvalues --- 0.01508 0.01702 0.01952 0.01958 0.02786 Eigenvalues --- 0.03068 0.03675 0.04175 0.04427 0.04544 Eigenvalues --- 0.04826 0.04931 0.04940 0.05043 0.05472 Eigenvalues --- 0.05725 0.06475 0.07472 0.07762 0.07763 Eigenvalues --- 0.08062 0.08133 0.08738 0.09409 0.10485 Eigenvalues --- 0.12205 0.16000 0.16010 0.16287 0.18644 Eigenvalues --- 0.21724 0.24066 0.24496 0.24897 0.24999 Eigenvalues --- 0.26087 0.26246 0.27584 0.27969 0.28102 Eigenvalues --- 0.29602 0.30349 0.31242 0.35289 0.35327 Eigenvalues --- 0.35501 0.35533 0.35595 0.35692 0.35808 Eigenvalues --- 0.36071 0.36612 0.37146 0.45484 0.51986 Eigenvalues --- 0.55488 1.16322 1.18444 RFO step: Lambda=-3.06506652D-04 EMin= 3.53163727D-03 Quartic linear search produced a step of 0.05180. Iteration 1 RMS(Cart)= 0.00352315 RMS(Int)= 0.00002969 Iteration 2 RMS(Cart)= 0.00002837 RMS(Int)= 0.00001948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93802 -0.00009 0.00088 -0.00017 0.00071 2.93873 R2 2.94531 -0.00117 0.00067 -0.00343 -0.00276 2.94255 R3 2.07231 0.00017 0.00105 0.00020 0.00124 2.07355 R4 2.06762 0.00001 0.00106 -0.00028 0.00078 2.06840 R5 2.06484 0.00000 0.00109 -0.00032 0.00076 2.06560 R6 2.86501 -0.00090 0.00019 -0.00356 -0.00337 2.86164 R7 2.94250 0.00026 0.00095 0.00071 0.00166 2.94416 R8 2.93802 -0.00009 0.00088 -0.00017 0.00071 2.93873 R9 2.06484 0.00000 0.00109 -0.00032 0.00076 2.06560 R10 2.86501 -0.00090 0.00019 -0.00356 -0.00337 2.86164 R11 2.94250 0.00026 0.00095 0.00071 0.00166 2.94416 R12 2.07231 0.00017 0.00105 0.00020 0.00124 2.07355 R13 2.06762 0.00001 0.00106 -0.00028 0.00078 2.06840 R14 2.05332 -0.00023 0.00114 -0.00101 0.00013 2.05345 R15 2.53178 -0.00075 0.00174 -0.00241 -0.00067 2.53112 R16 2.05332 -0.00023 0.00114 -0.00101 0.00013 2.05345 R17 2.61099 0.00398 0.00249 0.00782 0.01033 2.62132 R18 2.61099 0.00398 0.00249 0.00782 0.01033 2.62132 R19 2.26060 0.00240 0.00208 0.00141 0.00349 2.26409 R20 2.88487 -0.00164 0.00119 -0.00635 -0.00517 2.87970 R21 2.26060 0.00240 0.00208 0.00141 0.00349 2.26409 R22 2.88487 -0.00164 0.00119 -0.00635 -0.00517 2.87970 R23 2.07069 0.00015 0.00114 0.00009 0.00123 2.07192 R24 2.91723 -0.00160 0.00085 -0.00790 -0.00707 2.91015 R25 2.07069 0.00015 0.00114 0.00009 0.00123 2.07192 A1 1.91175 -0.00008 0.00008 -0.00098 -0.00090 1.91085 A2 1.91147 0.00006 -0.00014 0.00049 0.00035 1.91182 A3 1.90456 -0.00012 -0.00005 -0.00169 -0.00174 1.90282 A4 1.93580 0.00002 0.00001 0.00039 0.00040 1.93620 A5 1.93349 0.00009 0.00007 0.00087 0.00094 1.93443 A6 1.86605 0.00002 0.00002 0.00093 0.00095 1.86701 A7 1.94618 -0.00008 0.00005 0.00005 0.00009 1.94626 A8 1.88431 0.00019 -0.00005 0.00225 0.00221 1.88652 A9 1.86077 -0.00014 0.00001 -0.00271 -0.00271 1.85806 A10 1.96345 0.00006 0.00006 0.00097 0.00103 1.96448 A11 1.91858 -0.00012 -0.00004 -0.00290 -0.00294 1.91564 A12 1.88666 0.00010 -0.00003 0.00228 0.00225 1.88891 A13 1.94618 -0.00008 0.00005 0.00005 0.00009 1.94626 A14 1.88431 0.00019 -0.00005 0.00225 0.00221 1.88652 A15 1.86077 -0.00014 0.00001 -0.00271 -0.00271 1.85806 A16 1.96345 0.00006 0.00006 0.00097 0.00103 1.96448 A17 1.91858 -0.00012 -0.00004 -0.00290 -0.00294 1.91564 A18 1.88666 0.00010 -0.00003 0.00228 0.00225 1.88891 A19 1.91175 -0.00008 0.00008 -0.00097 -0.00090 1.91085 A20 1.93580 0.00002 0.00001 0.00039 0.00040 1.93620 A21 1.93349 0.00009 0.00007 0.00087 0.00094 1.93443 A22 1.91147 0.00006 -0.00014 0.00049 0.00035 1.91183 A23 1.90456 -0.00012 -0.00005 -0.00169 -0.00174 1.90282 A24 1.86606 0.00002 0.00002 0.00093 0.00095 1.86701 A25 2.11606 0.00030 -0.00012 0.00225 0.00213 2.11819 A26 1.99883 -0.00003 -0.00004 -0.00069 -0.00073 1.99810 A27 2.16829 -0.00027 0.00016 -0.00156 -0.00140 2.16689 A28 1.99883 -0.00003 -0.00004 -0.00069 -0.00073 1.99810 A29 2.11606 0.00030 -0.00012 0.00225 0.00213 2.11819 A30 2.16829 -0.00027 0.00016 -0.00156 -0.00140 2.16689 A31 1.96209 -0.00437 -0.00029 -0.01530 -0.01552 1.94658 A32 2.13139 -0.00249 0.00013 -0.01041 -0.01035 2.12104 A33 1.91113 0.00170 -0.00025 0.00719 0.00690 1.91803 A34 2.24064 0.00079 0.00012 0.00337 0.00341 2.24405 A35 2.13139 -0.00249 0.00013 -0.01041 -0.01035 2.12104 A36 1.91113 0.00170 -0.00025 0.00719 0.00690 1.91803 A37 2.24064 0.00079 0.00012 0.00337 0.00341 2.24405 A38 1.96559 -0.00055 -0.00010 -0.00232 -0.00241 1.96318 A39 1.91008 0.00017 -0.00042 0.00033 -0.00008 1.91000 A40 1.91628 -0.00004 0.00003 -0.00027 -0.00024 1.91604 A41 1.88151 0.00002 0.00013 0.00215 0.00228 1.88379 A42 1.81994 0.00048 0.00041 0.00033 0.00072 1.82066 A43 1.96987 -0.00009 -0.00002 -0.00025 -0.00027 1.96960 A44 1.96559 -0.00055 -0.00010 -0.00232 -0.00241 1.96318 A45 1.91628 -0.00004 0.00003 -0.00028 -0.00024 1.91604 A46 1.91008 0.00017 -0.00042 0.00034 -0.00008 1.91000 A47 1.81994 0.00048 0.00041 0.00033 0.00072 1.82066 A48 1.88151 0.00002 0.00013 0.00215 0.00228 1.88379 A49 1.96987 -0.00009 -0.00002 -0.00025 -0.00027 1.96960 D1 3.11979 0.00011 0.00011 0.00281 0.00292 3.12271 D2 0.95447 -0.00004 0.00003 -0.00001 0.00003 0.95450 D3 -1.06916 -0.00017 0.00009 -0.00238 -0.00229 -1.07145 D4 -1.03679 0.00013 0.00008 0.00298 0.00307 -1.03372 D5 3.08108 -0.00002 0.00001 0.00016 0.00017 3.08125 D6 1.05745 -0.00015 0.00007 -0.00221 -0.00215 1.05530 D7 1.00041 0.00013 0.00001 0.00341 0.00342 1.00383 D8 -1.16491 -0.00002 -0.00007 0.00059 0.00052 -1.16438 D9 3.09465 -0.00016 -0.00001 -0.00179 -0.00179 3.09285 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11195 0.00004 -0.00011 0.00022 0.00010 2.11205 D12 -2.10184 0.00014 -0.00003 0.00218 0.00215 -2.09969 D13 -2.11194 -0.00004 0.00011 -0.00022 -0.00011 -2.11205 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.06940 0.00010 0.00008 0.00196 0.00204 2.07144 D16 2.10185 -0.00014 0.00003 -0.00219 -0.00216 2.09970 D17 -2.06939 -0.00010 -0.00008 -0.00197 -0.00205 -2.07144 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00712 0.00002 0.00004 -0.00004 0.00000 -1.00712 D20 2.13184 0.00002 -0.00006 -0.00013 -0.00019 2.13165 D21 3.12119 -0.00005 -0.00003 -0.00235 -0.00237 3.11881 D22 -0.02304 -0.00005 -0.00013 -0.00243 -0.00256 -0.02560 D23 0.99952 0.00000 0.00001 -0.00089 -0.00089 0.99863 D24 -2.14471 0.00001 -0.00009 -0.00098 -0.00107 -2.14578 D25 3.09169 0.00044 0.00035 0.00170 0.00204 3.09373 D26 -1.09907 0.00022 0.00017 0.00314 0.00330 -1.09576 D27 1.07211 0.00019 -0.00012 0.00286 0.00274 1.07486 D28 -1.07954 0.00019 0.00039 -0.00152 -0.00113 -1.08066 D29 1.01289 -0.00002 0.00020 -0.00008 0.00013 1.01303 D30 -3.09911 -0.00005 -0.00008 -0.00035 -0.00043 -3.09954 D31 1.06963 0.00024 0.00042 -0.00066 -0.00025 1.06938 D32 -3.12113 0.00003 0.00023 0.00078 0.00101 -3.12011 D33 -0.94995 0.00000 -0.00005 0.00050 0.00045 -0.94949 D34 -3.11980 -0.00011 -0.00011 -0.00281 -0.00292 -3.12272 D35 1.03678 -0.00013 -0.00008 -0.00298 -0.00307 1.03372 D36 -1.00042 -0.00013 -0.00001 -0.00341 -0.00342 -1.00383 D37 -0.95448 0.00004 -0.00003 0.00001 -0.00002 -0.95450 D38 -3.08109 0.00002 -0.00001 -0.00016 -0.00017 -3.08125 D39 1.16490 0.00002 0.00007 -0.00059 -0.00052 1.16438 D40 1.06915 0.00017 -0.00009 0.00239 0.00230 1.07145 D41 -1.05745 0.00015 -0.00007 0.00222 0.00215 -1.05530 D42 -3.09465 0.00016 0.00001 0.00179 0.00180 -3.09286 D43 -2.13184 -0.00002 0.00006 0.00013 0.00019 -2.13165 D44 1.00712 -0.00002 -0.00004 0.00004 0.00000 1.00712 D45 0.02304 0.00005 0.00013 0.00243 0.00256 0.02560 D46 -3.12119 0.00005 0.00003 0.00235 0.00238 -3.11881 D47 2.14471 -0.00001 0.00009 0.00098 0.00107 2.14578 D48 -0.99952 0.00000 -0.00001 0.00089 0.00089 -0.99863 D49 -3.09170 -0.00044 -0.00035 -0.00169 -0.00204 -3.09373 D50 -1.07212 -0.00019 0.00012 -0.00285 -0.00274 -1.07486 D51 1.09906 -0.00022 -0.00017 -0.00313 -0.00330 1.09576 D52 1.07953 -0.00019 -0.00039 0.00152 0.00113 1.08066 D53 3.09911 0.00005 0.00008 0.00036 0.00043 3.09954 D54 -1.01290 0.00002 -0.00020 0.00008 -0.00013 -1.01303 D55 -1.06964 -0.00024 -0.00042 0.00066 0.00025 -1.06939 D56 0.94994 0.00000 0.00005 -0.00050 -0.00045 0.94949 D57 3.12112 -0.00003 -0.00023 -0.00077 -0.00101 3.12011 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13887 0.00000 0.00010 0.00008 0.00018 -3.13869 D60 3.13887 0.00000 -0.00010 -0.00008 -0.00018 3.13869 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.10170 -0.00012 -0.00005 -0.01256 -0.01253 -3.11423 D63 0.03193 0.00007 -0.00057 0.00727 0.00664 0.03857 D64 3.10170 0.00012 0.00005 0.01257 0.01254 3.11424 D65 -0.03193 -0.00007 0.00057 -0.00727 -0.00665 -0.03857 D66 -2.09500 -0.00007 0.00008 -0.00304 -0.00297 -2.09797 D67 2.07932 0.00005 0.00057 -0.00347 -0.00291 2.07641 D68 -0.01832 -0.00010 0.00032 -0.00438 -0.00407 -0.02239 D69 1.03799 0.00013 -0.00048 0.01831 0.01786 1.05584 D70 -1.07088 0.00024 0.00002 0.01788 0.01792 -1.05296 D71 3.11466 0.00009 -0.00024 0.01697 0.01676 3.13142 D72 2.09499 0.00007 -0.00008 0.00304 0.00298 2.09797 D73 0.01832 0.00010 -0.00032 0.00438 0.00408 0.02239 D74 -2.07933 -0.00005 -0.00057 0.00347 0.00291 -2.07642 D75 -1.03799 -0.00013 0.00048 -0.01831 -0.01786 -1.05585 D76 -3.11467 -0.00009 0.00024 -0.01697 -0.01676 -3.13143 D77 1.07087 -0.00024 -0.00002 -0.01788 -0.01792 1.05295 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10991 -0.00039 0.00013 -0.00269 -0.00256 2.10735 D80 -2.13607 -0.00012 0.00052 -0.00006 0.00046 -2.13561 D81 -2.10990 0.00039 -0.00013 0.00269 0.00255 -2.10735 D82 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.03721 0.00027 0.00039 0.00263 0.00302 2.04022 D84 2.13608 0.00012 -0.00052 0.00005 -0.00047 2.13561 D85 -2.03719 -0.00027 -0.00039 -0.00264 -0.00303 -2.04022 D86 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004368 0.000015 NO RMS Force 0.000779 0.000010 NO Maximum Displacement 0.019430 0.000060 NO RMS Displacement 0.003529 0.000040 NO Predicted change in Energy=-1.653376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356232 -0.778556 -0.582994 2 6 0 -1.057251 -1.297259 0.096685 3 6 0 -1.057243 1.297263 0.096699 4 6 0 -2.356228 0.778575 -0.582985 5 1 0 -2.416852 -1.170635 -1.606036 6 1 0 -3.223052 -1.167856 -0.039752 7 1 0 -2.416848 1.170667 -1.606021 8 1 0 -3.223045 1.167872 -0.039734 9 1 0 -1.031800 2.389476 0.131682 10 1 0 -1.031814 -2.389473 0.131656 11 6 0 -0.963169 0.669699 1.471641 12 1 0 -0.904392 1.279751 2.368951 13 6 0 -0.963173 -0.669711 1.471634 14 1 0 -0.904400 -1.279773 2.368937 15 8 0 2.213355 -0.000007 0.107575 16 6 0 1.486082 -1.146812 -0.175414 17 8 0 1.934044 -2.239081 0.028866 18 6 0 1.486088 1.146805 -0.175404 19 8 0 1.934059 2.239070 0.028879 20 6 0 0.131034 -0.769990 -0.761960 21 1 0 0.069525 -1.195738 -1.770463 22 6 0 0.131038 0.769996 -0.761953 23 1 0 0.069529 1.195755 -1.770451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555111 0.000000 3 C 2.541334 2.594521 0.000000 4 C 1.557132 2.541334 1.555111 0.000000 5 H 1.097276 2.182614 3.292166 2.202210 0.000000 6 H 1.094552 2.173949 3.284229 2.198882 1.761594 7 H 2.202210 3.292168 2.182615 1.097276 2.341302 8 H 2.198882 3.284227 2.173949 1.094552 2.927775 9 H 3.507323 3.686989 1.093070 2.204509 4.196716 10 H 2.204509 1.093070 3.686989 3.507323 2.534456 11 C 2.873952 2.401724 1.514315 2.484745 3.869382 12 H 3.880522 3.439119 2.277454 3.327601 4.908405 13 C 2.484745 1.514315 2.401724 2.873951 3.440372 14 H 3.327602 2.277454 3.439119 3.880521 4.254389 15 O 4.686592 3.518500 3.518499 4.686593 5.074016 16 C 3.881380 2.562267 3.537802 4.317010 4.156938 17 O 4.573180 3.136793 4.632291 5.280818 4.769148 18 C 4.317010 3.537804 2.562267 3.881380 4.759220 19 O 5.280820 4.632295 3.136796 4.573181 5.764500 20 C 2.493711 1.557981 2.534331 2.935398 2.713798 21 H 2.732841 2.183156 3.312242 3.345489 2.491934 22 C 2.935397 2.534331 1.557981 2.493712 3.312140 23 H 3.345486 3.312242 2.183155 2.732840 3.436411 6 7 8 9 10 6 H 0.000000 7 H 2.927773 0.000000 8 H 2.335728 1.761594 0.000000 9 H 4.181578 2.534456 2.514608 0.000000 10 H 2.514608 4.196718 4.181576 4.778949 0.000000 11 C 3.281462 3.440372 2.763959 2.181246 3.340480 12 H 4.143527 4.254389 3.345210 2.500619 4.299410 13 C 2.763963 3.869383 3.281458 3.340480 2.181246 14 H 3.345214 4.908405 4.143522 4.299410 2.500619 15 O 5.562382 5.074019 5.562381 4.030042 4.030043 16 C 4.711135 4.759223 5.249004 4.351938 2.824588 17 O 5.267625 5.764503 6.181229 5.498212 2.971447 18 C 5.249006 4.156940 4.711134 2.824587 4.351940 19 O 6.181234 4.769149 5.267627 2.971449 5.498216 20 C 3.453951 3.312143 3.940402 3.483247 2.184832 21 H 3.719839 3.436418 4.407163 4.205333 2.501201 22 C 3.940402 2.713801 3.453951 2.184832 3.483247 23 H 4.407161 2.491935 3.719839 2.501201 4.205333 11 12 13 14 15 11 C 0.000000 12 H 1.086638 0.000000 13 C 1.339410 2.146866 0.000000 14 H 2.146866 2.559524 1.086638 0.000000 15 O 3.521290 4.058564 3.521291 4.058566 0.000000 16 C 3.465737 4.251631 2.989856 3.493681 1.387145 17 O 4.351602 5.090667 3.596994 3.801706 2.257801 18 C 2.989858 3.493682 3.465739 4.251633 1.387144 19 O 3.597001 3.801715 4.351609 5.090676 2.257800 20 C 2.873841 3.882802 2.489234 3.336843 2.384329 21 H 3.880406 4.920498 3.443016 4.253260 3.090761 22 C 2.489235 3.336843 2.873842 3.882803 2.384329 23 H 3.443016 4.253260 3.880406 4.920498 3.090762 16 17 18 19 20 16 C 0.000000 17 O 1.198104 0.000000 18 C 2.293617 3.421493 0.000000 19 O 3.421493 4.478151 1.198104 0.000000 20 C 1.523872 2.456517 2.419571 3.595938 0.000000 21 H 2.133825 2.793310 3.168339 4.302560 1.096413 22 C 2.419571 3.595938 1.523872 2.456517 1.539987 23 H 3.168340 4.302563 2.133825 2.793307 2.210201 21 22 23 21 H 0.000000 22 C 2.210201 0.000000 23 H 2.391492 1.096413 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 2.361613 0.778562 -0.584489 2 6 0 1.062857 1.297260 0.095623 3 6 0 1.062853 -1.297261 0.095629 4 6 0 2.361612 -0.778570 -0.584484 5 1 0 2.421893 1.170644 -1.607549 6 1 0 3.228613 1.167862 -0.041532 7 1 0 2.421894 -1.170658 -1.607541 8 1 0 3.228610 -1.167867 -0.041522 9 1 0 1.037424 -2.389475 0.130617 10 1 0 1.037430 2.389474 0.130607 11 6 0 0.969234 -0.669703 1.470604 12 1 0 0.910757 -1.279757 2.367932 13 6 0 0.969236 0.669708 1.470601 14 1 0 0.910760 1.279766 2.367926 15 8 0 -2.207743 0.000002 0.107594 16 6 0 -1.480566 1.146809 -0.175632 17 8 0 -1.928462 2.239077 0.028800 18 6 0 -1.480568 -1.146807 -0.175629 19 8 0 -1.928469 -2.239074 0.028799 20 6 0 -0.125712 0.769992 -0.762629 21 1 0 -0.064538 1.195743 -1.771150 22 6 0 -0.125713 -0.769995 -0.762627 23 1 0 -0.064539 -1.195749 -1.771146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2855170 0.8913989 0.6615144 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 829.9958353767 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= 8.45D-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 -0.000001 -0.000408 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758262689 A.U. after 11 cycles NFock= 11 Conv=0.92D-09 -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 -0.000234847 0.000122635 -0.000117203 2 6 -0.000266408 -0.000349237 0.000653024 3 6 -0.000266582 0.000349235 0.000652971 4 6 -0.000234802 -0.000122594 -0.000117123 5 1 0.000035042 0.000033329 0.000305435 6 1 0.000188029 0.000058084 -0.000159198 7 1 0.000035070 -0.000033328 0.000305444 8 1 0.000187985 -0.000058076 -0.000159244 9 1 0.000020509 -0.000233989 -0.000111536 10 1 0.000020517 0.000233973 -0.000111542 11 6 0.000025458 0.000070423 -0.000239476 12 1 -0.000015612 -0.000222275 -0.000196468 13 6 0.000025396 -0.000070424 -0.000239522 14 1 -0.000015606 0.000222277 -0.000196447 15 8 0.000803572 -0.000000076 0.001638513 16 6 -0.000702921 -0.002205209 -0.002456741 17 8 -0.000640139 0.000618073 0.000508718 18 6 -0.000702633 0.002205344 -0.002457628 19 8 -0.000640282 -0.000618108 0.000509065 20 6 0.001058314 0.000267141 0.000544759 21 1 0.000130826 -0.000089320 0.000449555 22 6 0.001058183 -0.000267182 0.000545089 23 1 0.000130930 0.000089305 0.000449553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002457628 RMS 0.000700067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416891 RMS 0.000286076 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.53D-04 DEPred=-1.65D-04 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 5.99D-02 DXNew= 6.8199D-01 1.7977D-01 Trust test= 9.24D-01 RLast= 5.99D-02 DXMaxT set to 4.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00353 0.00567 0.00956 0.01176 0.01231 Eigenvalues --- 0.01501 0.01701 0.01956 0.01958 0.02796 Eigenvalues --- 0.03071 0.03672 0.04179 0.04430 0.04545 Eigenvalues --- 0.04830 0.04931 0.04935 0.05047 0.05467 Eigenvalues --- 0.05716 0.06485 0.07465 0.07730 0.07754 Eigenvalues --- 0.08040 0.08130 0.08719 0.09426 0.10474 Eigenvalues --- 0.12178 0.15910 0.16000 0.16274 0.18642 Eigenvalues --- 0.21105 0.22178 0.24052 0.24892 0.24998 Eigenvalues --- 0.25861 0.26082 0.27813 0.28101 0.28130 Eigenvalues --- 0.29586 0.29597 0.31135 0.35289 0.35344 Eigenvalues --- 0.35501 0.35573 0.35595 0.35735 0.35808 Eigenvalues --- 0.36233 0.36612 0.37259 0.41042 0.51942 Eigenvalues --- 0.55524 1.18444 1.19503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.76104413D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.93134 0.06866 Iteration 1 RMS(Cart)= 0.00652098 RMS(Int)= 0.00014042 Iteration 2 RMS(Cart)= 0.00010398 RMS(Int)= 0.00008026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93873 -0.00001 -0.00005 0.00073 0.00068 2.93941 R2 2.94255 -0.00024 0.00019 -0.00224 -0.00206 2.94050 R3 2.07355 -0.00030 -0.00009 0.00031 0.00022 2.07377 R4 2.06840 -0.00025 -0.00005 0.00014 0.00009 2.06849 R5 2.06560 -0.00024 -0.00005 0.00018 0.00013 2.06573 R6 2.86164 -0.00040 0.00023 -0.00347 -0.00323 2.85841 R7 2.94416 0.00031 -0.00011 0.00243 0.00232 2.94647 R8 2.93873 -0.00001 -0.00005 0.00073 0.00068 2.93941 R9 2.06560 -0.00024 -0.00005 0.00018 0.00013 2.06573 R10 2.86164 -0.00040 0.00023 -0.00347 -0.00323 2.85841 R11 2.94416 0.00031 -0.00011 0.00243 0.00232 2.94648 R12 2.07355 -0.00030 -0.00009 0.00031 0.00022 2.07377 R13 2.06840 -0.00025 -0.00005 0.00014 0.00009 2.06849 R14 2.05345 -0.00029 -0.00001 -0.00034 -0.00035 2.05310 R15 2.53112 -0.00017 0.00005 -0.00034 -0.00028 2.53083 R16 2.05345 -0.00029 -0.00001 -0.00034 -0.00035 2.05310 R17 2.62132 0.00142 -0.00071 0.01032 0.00961 2.63093 R18 2.62132 0.00142 -0.00071 0.01032 0.00961 2.63093 R19 2.26409 -0.00072 -0.00024 0.00229 0.00205 2.26614 R20 2.87970 -0.00119 0.00035 -0.00686 -0.00651 2.87319 R21 2.26409 -0.00072 -0.00024 0.00229 0.00205 2.26614 R22 2.87970 -0.00119 0.00035 -0.00686 -0.00651 2.87319 R23 2.07192 -0.00039 -0.00008 0.00010 0.00001 2.07193 R24 2.91015 0.00031 0.00049 -0.00423 -0.00375 2.90640 R25 2.07192 -0.00039 -0.00008 0.00010 0.00001 2.07193 A1 1.91085 0.00002 0.00006 -0.00041 -0.00035 1.91050 A2 1.91182 -0.00006 -0.00002 -0.00042 -0.00045 1.91138 A3 1.90282 0.00001 0.00012 -0.00102 -0.00090 1.90192 A4 1.93620 0.00006 -0.00003 0.00069 0.00066 1.93686 A5 1.93443 -0.00002 -0.00006 0.00088 0.00082 1.93524 A6 1.86701 -0.00002 -0.00007 0.00026 0.00019 1.86720 A7 1.94626 -0.00004 -0.00001 0.00001 0.00000 1.94626 A8 1.88652 -0.00006 -0.00015 0.00148 0.00133 1.88785 A9 1.85806 0.00013 0.00019 -0.00183 -0.00164 1.85642 A10 1.96448 0.00012 -0.00007 0.00158 0.00152 1.96599 A11 1.91564 -0.00009 0.00020 -0.00244 -0.00223 1.91341 A12 1.88891 -0.00005 -0.00015 0.00108 0.00092 1.88983 A13 1.94626 -0.00004 -0.00001 0.00001 0.00000 1.94626 A14 1.88652 -0.00006 -0.00015 0.00148 0.00133 1.88785 A15 1.85806 0.00013 0.00019 -0.00183 -0.00164 1.85642 A16 1.96448 0.00012 -0.00007 0.00158 0.00152 1.96599 A17 1.91564 -0.00009 0.00020 -0.00244 -0.00223 1.91341 A18 1.88891 -0.00005 -0.00015 0.00108 0.00092 1.88983 A19 1.91085 0.00002 0.00006 -0.00041 -0.00035 1.91050 A20 1.93620 0.00006 -0.00003 0.00069 0.00066 1.93686 A21 1.93443 -0.00002 -0.00006 0.00088 0.00082 1.93524 A22 1.91183 -0.00006 -0.00002 -0.00042 -0.00045 1.91138 A23 1.90282 0.00001 0.00012 -0.00102 -0.00090 1.90192 A24 1.86701 -0.00002 -0.00007 0.00026 0.00019 1.86720 A25 2.11819 0.00004 -0.00015 0.00163 0.00148 2.11968 A26 1.99810 0.00007 0.00005 -0.00016 -0.00011 1.99798 A27 2.16689 -0.00011 0.00010 -0.00147 -0.00137 2.16552 A28 1.99810 0.00007 0.00005 -0.00016 -0.00011 1.99798 A29 2.11819 0.00004 -0.00015 0.00163 0.00148 2.11968 A30 2.16689 -0.00011 0.00010 -0.00147 -0.00137 2.16552 A31 1.94658 -0.00022 0.00107 -0.00938 -0.00825 1.93833 A32 2.12104 0.00027 0.00071 -0.00548 -0.00519 2.11585 A33 1.91803 -0.00030 -0.00047 0.00344 0.00261 1.92064 A34 2.24405 0.00004 -0.00023 0.00258 0.00192 2.24597 A35 2.12104 0.00027 0.00071 -0.00548 -0.00519 2.11585 A36 1.91803 -0.00030 -0.00047 0.00344 0.00261 1.92064 A37 2.24405 0.00004 -0.00023 0.00258 0.00192 2.24597 A38 1.96318 -0.00022 0.00017 -0.00221 -0.00204 1.96114 A39 1.91000 0.00005 0.00001 -0.00111 -0.00109 1.90890 A40 1.91604 -0.00011 0.00002 -0.00026 -0.00025 1.91580 A41 1.88379 -0.00019 -0.00016 -0.00040 -0.00057 1.88322 A42 1.82066 0.00041 -0.00005 0.00194 0.00191 1.82257 A43 1.96960 0.00007 0.00002 0.00214 0.00215 1.97174 A44 1.96318 -0.00022 0.00017 -0.00220 -0.00204 1.96114 A45 1.91604 -0.00011 0.00002 -0.00026 -0.00025 1.91580 A46 1.91000 0.00005 0.00001 -0.00110 -0.00109 1.90890 A47 1.82066 0.00041 -0.00005 0.00194 0.00191 1.82257 A48 1.88379 -0.00019 -0.00016 -0.00040 -0.00057 1.88322 A49 1.96960 0.00007 0.00002 0.00214 0.00215 1.97174 D1 3.12271 0.00001 -0.00020 0.00253 0.00233 3.12504 D2 0.95450 -0.00007 0.00000 -0.00051 -0.00051 0.95399 D3 -1.07145 -0.00005 0.00016 -0.00156 -0.00140 -1.07285 D4 -1.03372 0.00007 -0.00021 0.00285 0.00264 -1.03108 D5 3.08125 -0.00001 -0.00001 -0.00019 -0.00020 3.08105 D6 1.05530 0.00001 0.00015 -0.00124 -0.00109 1.05422 D7 1.00383 0.00001 -0.00023 0.00234 0.00211 1.00594 D8 -1.16438 -0.00006 -0.00004 -0.00070 -0.00074 -1.16512 D9 3.09285 -0.00004 0.00012 -0.00175 -0.00162 3.09123 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11205 -0.00002 -0.00001 -0.00036 -0.00037 2.11168 D12 -2.09969 -0.00001 -0.00015 0.00098 0.00083 -2.09886 D13 -2.11205 0.00002 0.00001 0.00035 0.00036 -2.11168 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07144 0.00001 -0.00014 0.00133 0.00119 2.07264 D16 2.09970 0.00001 0.00015 -0.00098 -0.00083 2.09886 D17 -2.07144 -0.00001 0.00014 -0.00134 -0.00120 -2.07264 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00712 0.00004 0.00000 0.00046 0.00046 -1.00666 D20 2.13165 -0.00002 0.00001 0.00012 0.00014 2.13179 D21 3.11881 0.00006 0.00016 -0.00167 -0.00150 3.11731 D22 -0.02560 0.00000 0.00018 -0.00200 -0.00183 -0.02743 D23 0.99863 0.00014 0.00006 -0.00036 -0.00030 0.99833 D24 -2.14578 0.00008 0.00007 -0.00070 -0.00062 -2.14640 D25 3.09373 0.00026 -0.00014 0.00259 0.00246 3.09619 D26 -1.09576 -0.00008 -0.00023 -0.00010 -0.00032 -1.09608 D27 1.07486 -0.00005 -0.00019 0.00167 0.00148 1.07633 D28 -1.08066 0.00024 0.00008 0.00015 0.00024 -1.08042 D29 1.01303 -0.00011 -0.00001 -0.00253 -0.00253 1.01049 D30 -3.09954 -0.00007 0.00003 -0.00076 -0.00074 -3.10028 D31 1.06938 0.00029 0.00002 0.00127 0.00130 1.07069 D32 -3.12011 -0.00005 -0.00007 -0.00141 -0.00147 -3.12158 D33 -0.94949 -0.00002 -0.00003 0.00036 0.00032 -0.94917 D34 -3.12272 -0.00001 0.00020 -0.00252 -0.00233 -3.12504 D35 1.03372 -0.00007 0.00021 -0.00285 -0.00264 1.03108 D36 -1.00383 -0.00001 0.00023 -0.00234 -0.00211 -1.00594 D37 -0.95450 0.00007 0.00000 0.00052 0.00052 -0.95399 D38 -3.08125 0.00001 0.00001 0.00019 0.00020 -3.08105 D39 1.16438 0.00006 0.00004 0.00070 0.00074 1.16512 D40 1.07145 0.00005 -0.00016 0.00156 0.00140 1.07285 D41 -1.05530 -0.00001 -0.00015 0.00124 0.00109 -1.05422 D42 -3.09286 0.00004 -0.00012 0.00175 0.00162 -3.09123 D43 -2.13165 0.00002 -0.00001 -0.00012 -0.00014 -2.13179 D44 1.00712 -0.00004 0.00000 -0.00046 -0.00046 1.00666 D45 0.02560 0.00000 -0.00018 0.00200 0.00183 0.02743 D46 -3.11881 -0.00006 -0.00016 0.00167 0.00150 -3.11731 D47 2.14578 -0.00008 -0.00007 0.00070 0.00062 2.14640 D48 -0.99863 -0.00014 -0.00006 0.00036 0.00030 -0.99833 D49 -3.09373 -0.00026 0.00014 -0.00259 -0.00246 -3.09619 D50 -1.07486 0.00005 0.00019 -0.00167 -0.00148 -1.07633 D51 1.09576 0.00008 0.00023 0.00010 0.00032 1.09608 D52 1.08066 -0.00024 -0.00008 -0.00015 -0.00024 1.08042 D53 3.09954 0.00007 -0.00003 0.00076 0.00074 3.10027 D54 -1.01303 0.00011 0.00001 0.00253 0.00253 -1.01050 D55 -1.06939 -0.00029 -0.00002 -0.00127 -0.00130 -1.07069 D56 0.94949 0.00002 0.00003 -0.00036 -0.00032 0.94917 D57 3.12011 0.00005 0.00007 0.00141 0.00147 3.12158 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13869 0.00006 -0.00001 0.00034 0.00033 -3.13836 D60 3.13869 -0.00006 0.00001 -0.00034 -0.00033 3.13836 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11423 0.00019 0.00086 0.01415 0.01496 -3.09927 D63 0.03857 -0.00044 -0.00046 -0.03323 -0.03356 0.00502 D64 3.11424 -0.00019 -0.00086 -0.01417 -0.01498 3.09926 D65 -0.03857 0.00044 0.00046 0.03323 0.03356 -0.00502 D66 -2.09797 0.00024 0.00020 0.01939 0.01965 -2.07832 D67 2.07641 0.00045 0.00020 0.02242 0.02267 2.09908 D68 -0.02239 0.00025 0.00028 0.01912 0.01946 -0.00293 D69 1.05584 -0.00044 -0.00123 -0.03221 -0.03344 1.02240 D70 -1.05296 -0.00024 -0.00123 -0.02918 -0.03043 -1.08338 D71 3.13142 -0.00044 -0.00115 -0.03248 -0.03363 3.09779 D72 2.09797 -0.00024 -0.00020 -0.01939 -0.01965 2.07832 D73 0.02239 -0.00025 -0.00028 -0.01912 -0.01946 0.00293 D74 -2.07642 -0.00045 -0.00020 -0.02242 -0.02267 -2.09908 D75 -1.05585 0.00044 0.00123 0.03222 0.03346 -1.02239 D76 -3.13143 0.00044 0.00115 0.03249 0.03365 -3.09778 D77 1.05295 0.00024 0.00123 0.02919 0.03044 1.08339 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10735 -0.00008 0.00018 -0.00163 -0.00145 2.10590 D80 -2.13561 -0.00002 -0.00003 0.00013 0.00010 -2.13551 D81 -2.10735 0.00008 -0.00018 0.00163 0.00145 -2.10590 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.04022 0.00006 -0.00021 0.00176 0.00155 2.04177 D84 2.13561 0.00002 0.00003 -0.00013 -0.00010 2.13551 D85 -2.04022 -0.00006 0.00021 -0.00176 -0.00155 -2.04177 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001417 0.000015 NO RMS Force 0.000286 0.000010 NO Maximum Displacement 0.033995 0.000060 NO RMS Displacement 0.006535 0.000040 NO Predicted change in Energy=-9.815849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355425 -0.778012 -0.582451 2 6 0 -1.055146 -1.296320 0.095870 3 6 0 -1.055138 1.296324 0.095883 4 6 0 -2.355420 0.778031 -0.582442 5 1 0 -2.416922 -1.170814 -1.605288 6 1 0 -3.220891 -1.168162 -0.037566 7 1 0 -2.416915 1.170844 -1.605276 8 1 0 -3.220884 1.168180 -0.037553 9 1 0 -1.028230 2.388630 0.128907 10 1 0 -1.028245 -2.388626 0.128882 11 6 0 -0.957575 0.669624 1.469091 12 1 0 -0.896701 1.278337 2.366947 13 6 0 -0.957580 -0.669635 1.469084 14 1 0 -0.896710 -1.278358 2.366934 15 8 0 2.208983 -0.000007 0.122317 16 6 0 1.483670 -1.147778 -0.185660 17 8 0 1.920241 -2.240205 0.046845 18 6 0 1.483677 1.147771 -0.185651 19 8 0 1.920252 2.240193 0.046868 20 6 0 0.131118 -0.768997 -0.767749 21 1 0 0.065984 -1.196913 -1.775111 22 6 0 0.131122 0.769003 -0.767741 23 1 0 0.065990 1.196930 -1.775099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555470 0.000000 3 C 2.540424 2.592644 0.000000 4 C 1.556043 2.540424 1.555470 0.000000 5 H 1.097393 2.182687 3.291688 2.201816 0.000000 6 H 1.094600 2.173633 3.283593 2.198544 1.761853 7 H 2.201816 3.291688 2.182688 1.097393 2.341658 8 H 2.198544 3.283593 2.173633 1.094599 2.928317 9 H 3.506436 3.685196 1.093136 2.204876 4.195895 10 H 2.204876 1.093136 3.685196 3.506436 2.533543 11 C 2.873753 2.400040 1.512604 2.484856 3.868942 12 H 3.880128 3.436824 2.276655 3.328222 4.907960 13 C 2.484856 1.512604 2.400040 2.873753 3.439858 14 H 3.328222 2.276655 3.436824 3.880128 4.254546 15 O 4.683567 3.512216 3.512215 4.683567 5.074879 16 C 3.877217 2.558693 3.535314 4.313327 4.150962 17 O 4.562383 3.121898 4.621939 5.271340 4.762785 18 C 4.313327 3.535316 2.558694 3.877218 4.754564 19 O 5.271339 4.621939 3.121897 4.562381 5.759832 20 C 2.493453 1.559207 2.533498 2.934366 2.712090 21 H 2.731508 2.183434 3.312668 3.344557 2.488844 22 C 2.934366 2.533499 1.559208 2.493453 3.310121 23 H 3.344556 3.312668 2.183434 2.731507 3.435098 6 7 8 9 10 6 H 0.000000 7 H 2.928317 0.000000 8 H 2.336342 1.761853 0.000000 9 H 4.181656 2.533543 2.514943 0.000000 10 H 2.514943 4.195896 4.181655 4.777256 0.000000 11 C 3.281779 3.439858 2.764254 2.180841 3.339768 12 H 4.143537 4.254546 3.345980 2.501774 4.298007 13 C 2.764254 3.868942 3.281778 3.339768 2.180840 14 H 3.345980 4.907960 4.143536 4.298007 2.501774 15 O 5.556409 5.074879 5.556408 4.023081 4.023082 16 C 4.706935 4.754564 5.245800 4.349112 2.819283 17 O 5.252393 5.759833 6.168904 5.488746 2.953358 18 C 5.245802 4.150962 4.706936 2.819283 4.349113 19 O 6.168903 4.762784 5.252392 2.953356 5.488746 20 C 3.453760 3.310122 3.939766 3.481190 2.184323 21 H 3.717989 3.435100 4.406391 4.204606 2.498541 22 C 3.939766 2.712090 3.453760 2.184323 3.481191 23 H 4.406389 2.488843 3.717988 2.498541 4.204606 11 12 13 14 15 11 C 0.000000 12 H 1.086454 0.000000 13 C 1.339260 2.145801 0.000000 14 H 2.145801 2.556695 1.086454 0.000000 15 O 3.505609 4.039530 3.505610 4.039531 0.000000 16 C 3.464221 4.250647 2.987724 3.492705 1.392231 17 O 4.332633 5.069337 3.573696 3.774012 2.259990 18 C 2.987726 3.492708 3.464224 4.250651 1.392231 19 O 3.573695 3.774011 4.332634 5.069337 2.259990 20 C 2.873732 3.882564 2.489690 3.337980 2.387694 21 H 3.880269 4.920394 3.442456 4.253228 3.102460 22 C 2.489690 3.337981 2.873733 3.882565 2.387694 23 H 3.442457 4.253228 3.880269 4.920394 3.102461 16 17 18 19 20 16 C 0.000000 17 O 1.199187 0.000000 18 C 2.295549 3.423890 0.000000 19 O 3.423890 4.480398 1.199187 0.000000 20 C 1.520427 2.455398 2.417075 3.594417 0.000000 21 H 2.130399 2.801116 3.167614 4.309480 1.096419 22 C 2.417075 3.594417 1.520427 2.455397 1.538000 23 H 3.167616 4.309481 2.130399 2.801117 2.209947 21 22 23 21 H 0.000000 22 C 2.209947 0.000000 23 H 2.393843 1.096419 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 2.361435 0.778021 -0.576147 2 6 0 1.058640 1.296322 0.097333 3 6 0 1.058639 -1.296322 0.097334 4 6 0 2.361434 -0.778022 -0.576146 5 1 0 2.426736 1.170828 -1.598747 6 1 0 3.224867 1.168171 -0.028044 7 1 0 2.426736 -1.170830 -1.598746 8 1 0 3.224866 -1.168171 -0.028042 9 1 0 1.031611 -2.388628 0.130252 10 1 0 1.031613 2.388628 0.130250 11 6 0 0.955965 -0.669629 1.470172 12 1 0 0.891752 -1.278347 2.367792 13 6 0 0.955966 0.669631 1.470171 14 1 0 0.891754 1.278349 2.367792 15 8 0 -2.205561 0.000000 0.111627 16 6 0 -1.479110 1.147774 -0.193643 17 8 0 -1.916546 2.240199 0.037242 18 6 0 -1.479112 -1.147774 -0.193645 19 8 0 -1.916546 -2.240199 0.037243 20 6 0 -0.124401 0.769000 -0.770696 21 1 0 -0.055521 1.196922 -1.777807 22 6 0 -0.124401 -0.769000 -0.770697 23 1 0 -0.055520 -1.196922 -1.777807 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2845034 0.8952672 0.6637578 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 830.4166766126 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= 8.44D-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 -0.000001 0.001227 -0.000001 Ang= -0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758170389 A.U. after 13 cycles NFock= 13 Conv=0.84D-09 -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 -0.000114618 -0.000358937 -0.000036380 2 6 0.000027060 -0.000989360 -0.000193537 3 6 0.000027288 0.000989388 -0.000193501 4 6 -0.000114623 0.000358884 -0.000036452 5 1 0.000003022 0.000081280 0.000391335 6 1 0.000186360 0.000099375 -0.000194822 7 1 0.000003028 -0.000081267 0.000391381 8 1 0.000186332 -0.000099362 -0.000194817 9 1 -0.000043051 -0.000316801 0.000000106 10 1 -0.000043047 0.000316780 0.000000082 11 6 -0.000102492 -0.000174049 0.000329213 12 1 0.000034266 -0.000047826 -0.000205589 13 6 -0.000102429 0.000174128 0.000329242 14 1 0.000034264 0.000047818 -0.000205583 15 8 -0.002535331 -0.000000004 -0.003689520 16 6 0.001475647 -0.002325740 0.005465683 17 8 -0.000898902 0.002035646 -0.002292790 18 6 0.001475198 0.002325733 0.005466926 19 8 -0.000898730 -0.002035640 -0.002293270 20 6 0.001019951 -0.000483204 -0.001699612 21 1 -0.000319506 0.000149997 0.000280903 22 6 0.001019913 0.000483226 -0.001699818 23 1 -0.000319601 -0.000150065 0.000280817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005466926 RMS 0.001359480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002625973 RMS 0.000471691 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 9.23D-05 DEPred=-9.82D-05 R=-9.40D-01 Trust test=-9.40D-01 RLast= 1.11D-01 DXMaxT set to 2.03D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00353 0.00567 0.00955 0.01227 0.01292 Eigenvalues --- 0.01702 0.01953 0.01958 0.02777 0.03075 Eigenvalues --- 0.03466 0.03668 0.04182 0.04429 0.04454 Eigenvalues --- 0.04835 0.04929 0.04958 0.05033 0.05426 Eigenvalues --- 0.05710 0.06441 0.07469 0.07693 0.07751 Eigenvalues --- 0.08112 0.08141 0.08782 0.09260 0.10475 Eigenvalues --- 0.12103 0.15673 0.16000 0.16259 0.17790 Eigenvalues --- 0.18639 0.22329 0.24042 0.24957 0.24978 Eigenvalues --- 0.25808 0.26079 0.27917 0.28101 0.28604 Eigenvalues --- 0.29591 0.29604 0.31905 0.34767 0.35289 Eigenvalues --- 0.35387 0.35501 0.35587 0.35595 0.35778 Eigenvalues --- 0.35808 0.36599 0.36612 0.38455 0.51933 Eigenvalues --- 0.54924 1.11351 1.18444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.20573970D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33956 0.64921 0.01122 Iteration 1 RMS(Cart)= 0.00439882 RMS(Int)= 0.00005541 Iteration 2 RMS(Cart)= 0.00004835 RMS(Int)= 0.00001444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93941 -0.00007 -0.00046 0.00003 -0.00043 2.93898 R2 2.94050 0.00038 0.00139 -0.00033 0.00105 2.94155 R3 2.07377 -0.00039 -0.00016 -0.00077 -0.00093 2.07284 R4 2.06849 -0.00028 -0.00007 -0.00062 -0.00069 2.06780 R5 2.06573 -0.00032 -0.00009 -0.00063 -0.00072 2.06501 R6 2.85841 0.00027 0.00217 -0.00105 0.00113 2.85953 R7 2.94647 0.00008 -0.00155 0.00111 -0.00044 2.94604 R8 2.93941 -0.00007 -0.00046 0.00003 -0.00043 2.93898 R9 2.06573 -0.00032 -0.00009 -0.00063 -0.00072 2.06501 R10 2.85841 0.00027 0.00217 -0.00105 0.00113 2.85953 R11 2.94648 0.00008 -0.00155 0.00111 -0.00044 2.94604 R12 2.07377 -0.00039 -0.00016 -0.00077 -0.00093 2.07284 R13 2.06849 -0.00028 -0.00007 -0.00062 -0.00069 2.06780 R14 2.05310 -0.00020 0.00023 -0.00066 -0.00044 2.05266 R15 2.53083 0.00017 0.00020 -0.00024 -0.00005 2.53079 R16 2.05310 -0.00019 0.00023 -0.00066 -0.00044 2.05266 R17 2.63093 -0.00101 -0.00646 0.00260 -0.00387 2.62707 R18 2.63093 -0.00101 -0.00646 0.00260 -0.00387 2.62707 R19 2.26614 -0.00263 -0.00139 -0.00071 -0.00210 2.26404 R20 2.87319 -0.00005 0.00436 -0.00332 0.00104 2.87423 R21 2.26614 -0.00263 -0.00139 -0.00071 -0.00210 2.26404 R22 2.87319 -0.00005 0.00436 -0.00332 0.00104 2.87423 R23 2.07193 -0.00030 -0.00002 -0.00085 -0.00087 2.07106 R24 2.90640 0.00064 0.00256 0.00025 0.00281 2.90921 R25 2.07193 -0.00030 -0.00002 -0.00085 -0.00087 2.07106 A1 1.91050 0.00009 0.00024 0.00029 0.00053 1.91104 A2 1.91138 -0.00006 0.00029 -0.00056 -0.00026 1.91111 A3 1.90192 0.00001 0.00061 -0.00001 0.00061 1.90252 A4 1.93686 0.00001 -0.00044 0.00043 -0.00002 1.93685 A5 1.93524 -0.00004 -0.00055 0.00021 -0.00034 1.93490 A6 1.86720 -0.00002 -0.00014 -0.00039 -0.00053 1.86667 A7 1.94626 0.00005 0.00000 0.00016 0.00016 1.94642 A8 1.88785 -0.00014 -0.00090 -0.00018 -0.00108 1.88677 A9 1.85642 0.00002 0.00111 -0.00043 0.00068 1.85710 A10 1.96599 0.00009 -0.00101 0.00100 -0.00001 1.96598 A11 1.91341 0.00004 0.00151 -0.00037 0.00114 1.91455 A12 1.88983 -0.00006 -0.00063 -0.00027 -0.00090 1.88893 A13 1.94626 0.00005 0.00000 0.00016 0.00016 1.94642 A14 1.88785 -0.00014 -0.00090 -0.00018 -0.00108 1.88677 A15 1.85642 0.00002 0.00111 -0.00043 0.00068 1.85710 A16 1.96599 0.00009 -0.00101 0.00100 -0.00001 1.96598 A17 1.91341 0.00004 0.00151 -0.00037 0.00114 1.91455 A18 1.88983 -0.00006 -0.00063 -0.00027 -0.00090 1.88893 A19 1.91050 0.00009 0.00024 0.00029 0.00053 1.91104 A20 1.93686 0.00001 -0.00044 0.00043 -0.00002 1.93685 A21 1.93524 -0.00004 -0.00055 0.00021 -0.00034 1.93490 A22 1.91138 -0.00006 0.00029 -0.00056 -0.00026 1.91111 A23 1.90192 0.00001 0.00061 -0.00001 0.00061 1.90252 A24 1.86720 -0.00002 -0.00014 -0.00039 -0.00053 1.86667 A25 2.11968 -0.00011 -0.00100 0.00012 -0.00089 2.11879 A26 1.99798 0.00008 0.00008 0.00046 0.00054 1.99853 A27 2.16552 0.00004 0.00092 -0.00058 0.00034 2.16586 A28 1.99798 0.00008 0.00008 0.00046 0.00054 1.99853 A29 2.11968 -0.00011 -0.00100 0.00012 -0.00089 2.11879 A30 2.16552 0.00004 0.00092 -0.00058 0.00034 2.16586 A31 1.93833 0.00186 0.00562 0.00083 0.00646 1.94479 A32 2.11585 0.00133 0.00354 0.00148 0.00509 2.12094 A33 1.92064 -0.00102 -0.00180 -0.00166 -0.00339 1.91726 A34 2.24597 -0.00026 -0.00131 0.00024 -0.00100 2.24497 A35 2.11585 0.00133 0.00354 0.00148 0.00509 2.12094 A36 1.92064 -0.00102 -0.00180 -0.00166 -0.00338 1.91726 A37 2.24597 -0.00026 -0.00131 0.00024 -0.00100 2.24497 A38 1.96114 -0.00016 0.00138 -0.00104 0.00034 1.96147 A39 1.90890 0.00000 0.00072 -0.00104 -0.00032 1.90859 A40 1.91580 0.00002 0.00016 0.00005 0.00022 1.91602 A41 1.88322 0.00015 0.00035 -0.00027 0.00009 1.88331 A42 1.82257 0.00009 -0.00127 0.00124 -0.00002 1.82255 A43 1.97174 -0.00010 -0.00141 0.00113 -0.00028 1.97146 A44 1.96114 -0.00016 0.00138 -0.00104 0.00034 1.96147 A45 1.91580 0.00002 0.00016 0.00005 0.00022 1.91602 A46 1.90890 0.00000 0.00072 -0.00104 -0.00032 1.90859 A47 1.82257 0.00009 -0.00127 0.00124 -0.00002 1.82255 A48 1.88322 0.00015 0.00035 -0.00027 0.00009 1.88331 A49 1.97174 -0.00010 -0.00141 0.00113 -0.00028 1.97146 D1 3.12504 -0.00001 -0.00157 0.00060 -0.00097 3.12407 D2 0.95399 -0.00006 0.00034 -0.00064 -0.00030 0.95368 D3 -1.07285 0.00008 0.00095 -0.00003 0.00092 -1.07193 D4 -1.03108 0.00002 -0.00178 0.00096 -0.00082 -1.03190 D5 3.08105 -0.00003 0.00013 -0.00029 -0.00015 3.08090 D6 1.05422 0.00011 0.00074 0.00033 0.00107 1.05529 D7 1.00594 -0.00003 -0.00143 0.00017 -0.00126 1.00468 D8 -1.16512 -0.00007 0.00048 -0.00107 -0.00059 -1.16571 D9 3.09123 0.00006 0.00109 -0.00045 0.00063 3.09187 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11168 -0.00001 0.00024 -0.00023 0.00001 2.11169 D12 -2.09886 -0.00005 -0.00057 -0.00031 -0.00088 -2.09975 D13 -2.11168 0.00001 -0.00024 0.00023 -0.00001 -2.11169 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07264 -0.00004 -0.00081 -0.00008 -0.00089 2.07175 D16 2.09886 0.00005 0.00057 0.00031 0.00088 2.09975 D17 -2.07264 0.00004 0.00081 0.00008 0.00089 -2.07174 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00666 0.00006 -0.00030 0.00055 0.00025 -1.00642 D20 2.13179 0.00006 -0.00009 0.00088 0.00079 2.13257 D21 3.11731 0.00004 0.00102 -0.00019 0.00083 3.11814 D22 -0.02743 0.00004 0.00124 0.00013 0.00137 -0.02605 D23 0.99833 -0.00003 0.00021 -0.00018 0.00003 0.99835 D24 -2.14640 -0.00003 0.00042 0.00014 0.00056 -2.14584 D25 3.09619 -0.00010 -0.00165 0.00082 -0.00082 3.09537 D26 -1.09608 -0.00001 0.00017 -0.00088 -0.00071 -1.09679 D27 1.07633 -0.00012 -0.00101 -0.00013 -0.00113 1.07520 D28 -1.08042 -0.00001 -0.00015 0.00055 0.00040 -1.08002 D29 1.01049 0.00008 0.00167 -0.00115 0.00052 1.01101 D30 -3.10028 -0.00003 0.00049 -0.00040 0.00009 -3.10018 D31 1.07069 0.00009 -0.00086 0.00138 0.00053 1.07121 D32 -3.12158 0.00018 0.00096 -0.00032 0.00064 -3.12095 D33 -0.94917 0.00007 -0.00022 0.00043 0.00021 -0.94895 D34 -3.12504 0.00001 0.00157 -0.00060 0.00097 -3.12407 D35 1.03108 -0.00002 0.00178 -0.00096 0.00082 1.03190 D36 -1.00594 0.00003 0.00143 -0.00017 0.00126 -1.00468 D37 -0.95399 0.00006 -0.00034 0.00064 0.00030 -0.95368 D38 -3.08105 0.00003 -0.00013 0.00029 0.00015 -3.08090 D39 1.16512 0.00007 -0.00048 0.00107 0.00059 1.16571 D40 1.07285 -0.00008 -0.00095 0.00003 -0.00092 1.07193 D41 -1.05422 -0.00011 -0.00074 -0.00033 -0.00107 -1.05529 D42 -3.09123 -0.00006 -0.00109 0.00046 -0.00063 -3.09187 D43 -2.13179 -0.00006 0.00009 -0.00088 -0.00079 -2.13257 D44 1.00666 -0.00006 0.00031 -0.00055 -0.00025 1.00642 D45 0.02743 -0.00004 -0.00124 -0.00013 -0.00137 0.02605 D46 -3.11731 -0.00004 -0.00102 0.00019 -0.00083 -3.11814 D47 2.14640 0.00003 -0.00042 -0.00014 -0.00056 2.14584 D48 -0.99833 0.00003 -0.00021 0.00018 -0.00002 -0.99835 D49 -3.09619 0.00010 0.00165 -0.00082 0.00082 -3.09537 D50 -1.07633 0.00012 0.00101 0.00013 0.00113 -1.07520 D51 1.09608 0.00001 -0.00017 0.00088 0.00071 1.09679 D52 1.08042 0.00001 0.00015 -0.00055 -0.00040 1.08001 D53 3.10027 0.00003 -0.00049 0.00040 -0.00009 3.10018 D54 -1.01050 -0.00008 -0.00167 0.00115 -0.00052 -1.01101 D55 -1.07069 -0.00009 0.00086 -0.00138 -0.00053 -1.07122 D56 0.94917 -0.00007 0.00022 -0.00043 -0.00021 0.94895 D57 3.12158 -0.00018 -0.00096 0.00032 -0.00064 3.12095 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13836 -0.00001 -0.00022 -0.00033 -0.00055 -3.13891 D60 3.13836 0.00001 0.00022 0.00033 0.00055 3.13891 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.09927 -0.00033 -0.00974 -0.00285 -0.01260 -3.11187 D63 0.00502 0.00092 0.02209 -0.00116 0.02090 0.02592 D64 3.09926 0.00033 0.00975 0.00285 0.01261 3.11187 D65 -0.00502 -0.00092 -0.02209 0.00116 -0.02090 -0.02592 D66 -2.07832 -0.00053 -0.01294 0.00039 -0.01257 -2.09089 D67 2.09908 -0.00053 -0.01494 0.00251 -0.01244 2.08664 D68 -0.00293 -0.00053 -0.01281 0.00068 -0.01214 -0.01508 D69 1.02240 0.00088 0.02189 0.00228 0.02416 1.04656 D70 -1.08338 0.00087 0.01989 0.00439 0.02429 -1.05910 D71 3.09779 0.00087 0.02202 0.00256 0.02458 3.12237 D72 2.07832 0.00053 0.01294 -0.00039 0.01257 2.09089 D73 0.00293 0.00053 0.01281 -0.00068 0.01214 0.01507 D74 -2.09908 0.00053 0.01494 -0.00251 0.01244 -2.08665 D75 -1.02239 -0.00088 -0.02190 -0.00227 -0.02416 -1.04656 D76 -3.09778 -0.00087 -0.02203 -0.00256 -0.02459 -3.12237 D77 1.08339 -0.00087 -0.01990 -0.00439 -0.02429 1.05910 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10590 -0.00013 0.00099 -0.00049 0.00050 2.10640 D80 -2.13551 0.00005 -0.00007 0.00052 0.00045 -2.13507 D81 -2.10590 0.00013 -0.00099 0.00049 -0.00050 -2.10640 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.04177 0.00018 -0.00106 0.00100 -0.00005 2.04172 D84 2.13551 -0.00005 0.00007 -0.00052 -0.00045 2.13507 D85 -2.04177 -0.00018 0.00106 -0.00100 0.00005 -2.04172 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002626 0.000015 NO RMS Force 0.000472 0.000010 NO Maximum Displacement 0.026633 0.000060 NO RMS Displacement 0.004394 0.000040 NO Predicted change in Energy=-1.369124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355365 -0.778291 -0.582683 2 6 0 -1.056299 -1.297303 0.096900 3 6 0 -1.056291 1.297306 0.096914 4 6 0 -2.355360 0.778310 -0.582674 5 1 0 -2.415672 -1.170899 -1.605135 6 1 0 -3.221759 -1.167960 -0.039665 7 1 0 -2.415667 1.170930 -1.605122 8 1 0 -3.221752 1.167978 -0.039650 9 1 0 -1.030244 2.389231 0.130646 10 1 0 -1.030259 -2.389228 0.130620 11 6 0 -0.961152 0.669611 1.470494 12 1 0 -0.901401 1.278505 2.368024 13 6 0 -0.961156 -0.669623 1.470487 14 1 0 -0.901409 -1.278526 2.368010 15 8 0 2.210047 -0.000007 0.113966 16 6 0 1.483702 -1.148626 -0.178795 17 8 0 1.927396 -2.241223 0.032755 18 6 0 1.483709 1.148619 -0.178786 19 8 0 1.927408 2.241211 0.032775 20 6 0 0.131765 -0.769740 -0.763673 21 1 0 0.068620 -1.197192 -1.770856 22 6 0 0.131770 0.769746 -0.763666 23 1 0 0.068625 1.197209 -1.770844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555242 0.000000 3 C 2.541171 2.594609 0.000000 4 C 1.556601 2.541171 1.555242 0.000000 5 H 1.096899 2.181925 3.291949 2.201927 0.000000 6 H 1.094235 2.173614 3.284120 2.198516 1.760819 7 H 2.201927 3.291949 2.181925 1.096899 2.341829 8 H 2.198516 3.284119 2.173614 1.094235 2.927602 9 H 3.506848 3.686780 1.092756 2.204501 4.196055 10 H 2.204501 1.092756 3.686780 3.506848 2.533090 11 C 2.873288 2.400951 1.513200 2.484176 3.868153 12 H 3.879573 3.437555 2.276463 3.327282 4.906994 13 C 2.484176 1.513200 2.400951 2.873288 3.438946 14 H 3.327283 2.276463 3.437555 3.879573 4.253288 15 O 4.683378 3.514582 3.514581 4.683378 5.071842 16 C 3.877977 2.559241 3.536971 4.314464 4.152115 17 O 4.567381 3.130101 4.629006 5.276204 4.763456 18 C 4.314464 3.536972 2.559242 3.877977 4.756029 19 O 5.276204 4.629007 3.130101 4.567381 5.760868 20 C 2.493721 1.558976 2.534713 2.935134 2.712642 21 H 2.731838 2.182654 3.313082 3.345156 2.489952 22 C 2.935134 2.534713 1.558976 2.493721 3.311138 23 H 3.345154 3.313082 2.182654 2.731837 3.436150 6 7 8 9 10 6 H 0.000000 7 H 2.927601 0.000000 8 H 2.335938 1.760819 0.000000 9 H 4.181549 2.533089 2.514591 0.000000 10 H 2.514591 4.196056 4.181548 4.778459 0.000000 11 C 3.281401 3.438946 2.763914 2.181068 3.340140 12 H 4.143213 4.253288 3.345615 2.501234 4.298237 13 C 2.763915 3.868153 3.281400 3.340140 2.181068 14 H 3.345616 4.906994 4.143212 4.298237 2.501234 15 O 5.558079 5.071843 5.558078 4.025944 4.025946 16 C 4.707557 4.756030 5.246648 4.351105 2.820430 17 O 5.260317 5.760870 6.175890 5.495300 2.962972 18 C 5.246649 4.152115 4.707557 2.820430 4.351106 19 O 6.175891 4.763456 5.260317 2.962971 5.495301 20 C 3.453823 3.311140 3.940183 3.482696 2.184674 21 H 3.718128 3.436154 4.406547 4.205431 2.498819 22 C 3.940183 2.712642 3.453823 2.184674 3.482696 23 H 4.406545 2.489952 3.718127 2.498819 4.205430 11 12 13 14 15 11 C 0.000000 12 H 1.086223 0.000000 13 C 1.339234 2.145774 0.000000 14 H 2.145774 2.557031 1.086223 0.000000 15 O 3.513554 4.049257 3.513555 4.049258 0.000000 16 C 3.464599 4.250407 2.987792 3.491682 1.390184 17 O 4.345544 5.083705 3.588973 3.792405 2.260428 18 C 2.987794 3.491684 3.464602 4.250410 1.390184 19 O 3.588975 3.792407 4.345547 5.083708 2.260428 20 C 2.873622 3.882044 2.489171 3.336728 2.383694 21 H 3.879657 4.919385 3.441667 4.251798 3.093787 22 C 2.489171 3.336728 2.873623 3.882045 2.383694 23 H 3.441667 4.251798 3.879657 4.919385 3.093788 16 17 18 19 20 16 C 0.000000 17 O 1.198076 0.000000 18 C 2.297245 3.425293 0.000000 19 O 3.425293 4.482434 1.198076 0.000000 20 C 1.520976 2.454353 2.418666 3.595065 0.000000 21 H 2.130604 2.792501 3.168595 4.304742 1.095956 22 C 2.418666 3.595065 1.520976 2.454353 1.539486 23 H 3.168597 4.304743 2.130604 2.792501 2.210717 21 22 23 21 H 0.000000 22 C 2.210717 0.000000 23 H 2.394401 1.095956 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 2.360371 0.778299 -0.582076 2 6 0 1.060797 1.297304 0.096538 3 6 0 1.060795 -1.297305 0.096540 4 6 0 2.360371 -0.778302 -0.582074 5 1 0 2.421442 1.170912 -1.604482 6 1 0 3.226359 1.167968 -0.038409 7 1 0 2.421442 -1.170917 -1.604479 8 1 0 3.226357 -1.167970 -0.038405 9 1 0 1.034726 -2.389230 0.130248 10 1 0 1.034728 2.389230 0.130244 11 6 0 0.964628 -0.669616 1.470051 12 1 0 0.904208 -1.278514 2.367534 13 6 0 0.964629 0.669618 1.470050 14 1 0 0.904209 1.278518 2.367531 15 8 0 -2.205558 0.000000 0.111157 16 6 0 -1.478997 1.148623 -0.181056 17 8 0 -1.922852 2.241217 0.030167 18 6 0 -1.478998 -1.148622 -0.181057 19 8 0 -1.922853 -2.241217 0.030168 20 6 0 -0.126623 0.769743 -0.764925 21 1 0 -0.062726 1.197200 -1.772059 22 6 0 -0.126623 -0.769743 -0.764925 23 1 0 -0.062725 -1.197202 -1.772058 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841671 0.8936869 0.6624592 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 830.2311806049 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= 8.43D-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 -0.000902 0.000000 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -612.758308508 A.U. after 13 cycles NFock= 13 Conv=0.55D-09 -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 -0.000050676 -0.000032632 -0.000014428 2 6 -0.000157338 -0.000130273 0.000053866 3 6 -0.000157291 0.000130290 0.000053868 4 6 -0.000050665 0.000032618 -0.000014438 5 1 -0.000003073 0.000016388 0.000053818 6 1 0.000012918 0.000027468 -0.000026286 7 1 -0.000003068 -0.000016382 0.000053824 8 1 0.000012908 -0.000027468 -0.000026292 9 1 -0.000002747 -0.000063338 -0.000019897 10 1 -0.000002752 0.000063332 -0.000019901 11 6 -0.000002092 0.000014485 0.000023919 12 1 0.000007125 -0.000012293 0.000002135 13 6 -0.000002091 -0.000014472 0.000023919 14 1 0.000007124 0.000012290 0.000002138 15 8 -0.000212118 -0.000000029 0.000008719 16 6 0.000477337 -0.000752275 0.000141351 17 8 -0.000348137 0.000795246 -0.000157497 18 6 0.000477164 0.000752331 0.000141793 19 8 -0.000348087 -0.000795272 -0.000157665 20 6 0.000239803 0.000082695 -0.000121636 21 1 -0.000067009 0.000006985 0.000060223 22 6 0.000239796 -0.000082685 -0.000121720 23 1 -0.000067032 -0.000007011 0.000060186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795272 RMS 0.000225910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000881747 RMS 0.000103563 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-04 DEPred=-1.37D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 3.4100D-01 2.3023D-01 Trust test= 1.01D+00 RLast= 7.67D-02 DXMaxT set to 2.30D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00567 0.00955 0.01228 0.01311 Eigenvalues --- 0.01702 0.01954 0.01956 0.02786 0.03074 Eigenvalues --- 0.03669 0.03870 0.04183 0.04428 0.04521 Eigenvalues --- 0.04831 0.04929 0.04957 0.05043 0.05430 Eigenvalues --- 0.05711 0.06446 0.07472 0.07738 0.07757 Eigenvalues --- 0.08114 0.08143 0.08772 0.09486 0.10484 Eigenvalues --- 0.12159 0.15855 0.16000 0.16266 0.18643 Eigenvalues --- 0.20577 0.22773 0.24049 0.25000 0.25037 Eigenvalues --- 0.25740 0.26081 0.27874 0.28102 0.28680 Eigenvalues --- 0.29603 0.29618 0.31619 0.35136 0.35289 Eigenvalues --- 0.35426 0.35501 0.35593 0.35595 0.35787 Eigenvalues --- 0.35808 0.36612 0.36612 0.42131 0.51945 Eigenvalues --- 0.55673 1.12597 1.18444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.82664012D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05645 -0.02339 -0.06249 0.02942 Iteration 1 RMS(Cart)= 0.00024690 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93898 0.00003 -0.00002 0.00011 0.00009 2.93907 R2 2.94155 0.00000 0.00007 -0.00017 -0.00009 2.94146 R3 2.07284 -0.00005 -0.00008 -0.00010 -0.00018 2.07266 R4 2.06780 -0.00003 -0.00006 -0.00006 -0.00012 2.06769 R5 2.06501 -0.00006 -0.00006 -0.00015 -0.00021 2.06480 R6 2.85953 0.00003 0.00006 0.00003 0.00009 2.85962 R7 2.94604 0.00021 0.00000 0.00080 0.00080 2.94684 R8 2.93898 0.00003 -0.00002 0.00011 0.00009 2.93907 R9 2.06501 -0.00006 -0.00006 -0.00015 -0.00021 2.06480 R10 2.85953 0.00003 0.00006 0.00003 0.00009 2.85962 R11 2.94604 0.00021 0.00000 0.00080 0.00080 2.94684 R12 2.07284 -0.00005 -0.00008 -0.00010 -0.00018 2.07266 R13 2.06780 -0.00003 -0.00006 -0.00006 -0.00012 2.06769 R14 2.05266 0.00000 -0.00004 0.00001 -0.00003 2.05263 R15 2.53079 0.00001 0.00001 0.00000 0.00000 2.53079 R16 2.05266 0.00000 -0.00004 0.00001 -0.00003 2.05263 R17 2.62707 -0.00009 -0.00020 0.00003 -0.00017 2.62689 R18 2.62707 -0.00009 -0.00020 0.00003 -0.00017 2.62689 R19 2.26404 -0.00088 -0.00015 -0.00067 -0.00083 2.26321 R20 2.87423 0.00002 0.00000 0.00002 0.00001 2.87424 R21 2.26404 -0.00088 -0.00015 -0.00067 -0.00083 2.26321 R22 2.87423 0.00002 0.00000 0.00002 0.00001 2.87424 R23 2.07106 -0.00005 -0.00009 -0.00009 -0.00018 2.07088 R24 2.90921 -0.00004 0.00024 -0.00037 -0.00013 2.90908 R25 2.07106 -0.00005 -0.00009 -0.00009 -0.00018 2.07088 A1 1.91104 0.00000 0.00004 -0.00004 0.00000 1.91104 A2 1.91111 0.00000 -0.00004 0.00005 0.00001 1.91112 A3 1.90252 0.00002 0.00006 0.00014 0.00019 1.90271 A4 1.93685 0.00000 0.00001 0.00001 0.00002 1.93687 A5 1.93490 -0.00001 -0.00002 -0.00013 -0.00015 1.93475 A6 1.86667 0.00000 -0.00005 -0.00002 -0.00007 1.86661 A7 1.94642 0.00000 0.00001 -0.00012 -0.00011 1.94631 A8 1.88677 -0.00001 -0.00008 0.00006 -0.00003 1.88674 A9 1.85710 0.00003 0.00006 0.00015 0.00022 1.85732 A10 1.96598 0.00001 0.00002 0.00011 0.00013 1.96611 A11 1.91455 -0.00001 0.00008 -0.00021 -0.00014 1.91441 A12 1.88893 -0.00001 -0.00009 0.00002 -0.00007 1.88886 A13 1.94642 0.00000 0.00001 -0.00012 -0.00011 1.94631 A14 1.88677 -0.00001 -0.00008 0.00006 -0.00003 1.88674 A15 1.85710 0.00003 0.00006 0.00015 0.00022 1.85732 A16 1.96598 0.00001 0.00002 0.00011 0.00013 1.96611 A17 1.91455 -0.00001 0.00008 -0.00021 -0.00014 1.91441 A18 1.88893 -0.00001 -0.00009 0.00002 -0.00007 1.88886 A19 1.91104 0.00000 0.00004 -0.00004 0.00000 1.91104 A20 1.93685 0.00000 0.00001 0.00001 0.00002 1.93687 A21 1.93490 -0.00001 -0.00002 -0.00013 -0.00015 1.93475 A22 1.91111 0.00000 -0.00004 0.00005 0.00001 1.91112 A23 1.90252 0.00002 0.00006 0.00014 0.00019 1.90271 A24 1.86667 0.00000 -0.00005 -0.00002 -0.00007 1.86661 A25 2.11879 0.00001 -0.00006 0.00016 0.00010 2.11889 A26 1.99853 0.00000 0.00005 -0.00007 -0.00002 1.99851 A27 2.16586 -0.00001 0.00002 -0.00009 -0.00007 2.16579 A28 1.99853 0.00000 0.00005 -0.00007 -0.00002 1.99851 A29 2.11879 0.00001 -0.00006 0.00016 0.00010 2.11889 A30 2.16586 -0.00001 0.00002 -0.00009 -0.00007 2.16579 A31 1.94479 0.00007 0.00055 -0.00028 0.00027 1.94506 A32 2.12094 0.00004 0.00042 -0.00023 0.00018 2.12112 A33 1.91726 -0.00003 -0.00031 0.00015 -0.00016 1.91710 A34 2.24497 -0.00001 -0.00009 0.00008 -0.00002 2.24495 A35 2.12094 0.00004 0.00042 -0.00023 0.00018 2.12112 A36 1.91726 -0.00003 -0.00031 0.00015 -0.00016 1.91710 A37 2.24497 -0.00001 -0.00009 0.00008 -0.00002 2.24495 A38 1.96147 0.00002 0.00002 0.00012 0.00014 1.96161 A39 1.90859 -0.00003 -0.00005 -0.00055 -0.00060 1.90799 A40 1.91602 -0.00001 0.00001 -0.00009 -0.00008 1.91593 A41 1.88331 0.00002 -0.00008 0.00059 0.00051 1.88382 A42 1.82255 0.00000 0.00004 0.00000 0.00004 1.82259 A43 1.97146 0.00001 0.00006 -0.00002 0.00004 1.97150 A44 1.96147 0.00002 0.00002 0.00012 0.00014 1.96161 A45 1.91602 -0.00001 0.00001 -0.00009 -0.00008 1.91593 A46 1.90859 -0.00003 -0.00005 -0.00055 -0.00060 1.90799 A47 1.82255 0.00000 0.00004 0.00000 0.00004 1.82259 A48 1.88331 0.00002 -0.00008 0.00059 0.00051 1.88382 A49 1.97146 0.00001 0.00006 -0.00002 0.00004 1.97150 D1 3.12407 0.00000 -0.00006 0.00018 0.00012 3.12419 D2 0.95368 0.00000 -0.00003 0.00008 0.00004 0.95373 D3 -1.07193 0.00000 0.00007 -0.00005 0.00003 -1.07190 D4 -1.03190 0.00000 -0.00005 0.00020 0.00015 -1.03175 D5 3.08090 0.00000 -0.00002 0.00010 0.00008 3.08097 D6 1.05529 0.00000 0.00009 -0.00003 0.00006 1.05535 D7 1.00468 0.00001 -0.00010 0.00029 0.00018 1.00486 D8 -1.16571 0.00000 -0.00007 0.00018 0.00011 -1.16560 D9 3.09187 0.00001 0.00004 0.00006 0.00009 3.09196 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11169 0.00000 -0.00001 0.00004 0.00003 2.11172 D12 -2.09975 -0.00001 -0.00009 -0.00006 -0.00014 -2.09989 D13 -2.11169 0.00000 0.00001 -0.00004 -0.00003 -2.11172 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07175 -0.00001 -0.00007 -0.00010 -0.00017 2.07158 D16 2.09975 0.00001 0.00009 0.00006 0.00014 2.09989 D17 -2.07174 0.00001 0.00007 0.00010 0.00017 -2.07158 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00642 0.00000 0.00003 -0.00006 -0.00003 -1.00645 D20 2.13257 0.00000 0.00005 0.00010 0.00016 2.13273 D21 3.11814 0.00001 0.00007 -0.00003 0.00004 3.11818 D22 -0.02605 0.00000 0.00009 0.00013 0.00023 -0.02583 D23 0.99835 0.00002 0.00002 0.00015 0.00017 0.99853 D24 -2.14584 0.00002 0.00004 0.00032 0.00036 -2.14548 D25 3.09537 -0.00001 -0.00003 0.00003 0.00000 3.09537 D26 -1.09679 0.00001 -0.00015 0.00048 0.00033 -1.09646 D27 1.07520 -0.00001 -0.00010 0.00002 -0.00008 1.07512 D28 -1.08002 -0.00001 0.00006 -0.00014 -0.00007 -1.08009 D29 1.01101 0.00001 -0.00006 0.00031 0.00025 1.01126 D30 -3.10018 -0.00001 -0.00001 -0.00015 -0.00016 -3.10034 D31 1.07121 -0.00001 0.00008 -0.00012 -0.00004 1.07117 D32 -3.12095 0.00001 -0.00004 0.00032 0.00028 -3.12066 D33 -0.94895 -0.00001 0.00001 -0.00014 -0.00013 -0.94908 D34 -3.12407 0.00000 0.00006 -0.00018 -0.00012 -3.12419 D35 1.03190 0.00000 0.00005 -0.00020 -0.00015 1.03175 D36 -1.00468 -0.00001 0.00010 -0.00029 -0.00018 -1.00486 D37 -0.95368 0.00000 0.00003 -0.00008 -0.00004 -0.95373 D38 -3.08090 0.00000 0.00002 -0.00010 -0.00008 -3.08097 D39 1.16571 0.00000 0.00007 -0.00018 -0.00011 1.16560 D40 1.07193 0.00000 -0.00007 0.00005 -0.00003 1.07190 D41 -1.05529 0.00000 -0.00009 0.00003 -0.00006 -1.05535 D42 -3.09187 -0.00001 -0.00004 -0.00006 -0.00009 -3.09196 D43 -2.13257 0.00000 -0.00005 -0.00010 -0.00016 -2.13273 D44 1.00642 0.00000 -0.00003 0.00006 0.00003 1.00645 D45 0.02605 0.00000 -0.00009 -0.00013 -0.00023 0.02583 D46 -3.11814 -0.00001 -0.00007 0.00003 -0.00004 -3.11818 D47 2.14584 -0.00002 -0.00004 -0.00032 -0.00036 2.14548 D48 -0.99835 -0.00002 -0.00002 -0.00015 -0.00017 -0.99853 D49 -3.09537 0.00001 0.00003 -0.00003 0.00000 -3.09537 D50 -1.07520 0.00001 0.00010 -0.00001 0.00008 -1.07512 D51 1.09679 -0.00001 0.00015 -0.00047 -0.00033 1.09646 D52 1.08001 0.00001 -0.00006 0.00014 0.00008 1.08009 D53 3.10018 0.00001 0.00001 0.00015 0.00016 3.10034 D54 -1.01101 -0.00001 0.00006 -0.00031 -0.00025 -1.01126 D55 -1.07122 0.00001 -0.00008 0.00013 0.00005 -1.07117 D56 0.94895 0.00001 -0.00001 0.00014 0.00013 0.94908 D57 3.12095 -0.00001 0.00004 -0.00032 -0.00028 3.12067 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13891 0.00000 -0.00003 -0.00017 -0.00020 -3.13911 D60 3.13891 0.00000 0.00003 0.00017 0.00020 3.13911 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11187 0.00000 0.00015 -0.00104 -0.00089 -3.11277 D63 0.02592 -0.00003 -0.00012 -0.00117 -0.00130 0.02462 D64 3.11187 0.00000 -0.00015 0.00105 0.00090 3.11277 D65 -0.02592 0.00003 0.00013 0.00117 0.00129 -0.02462 D66 -2.09089 0.00002 0.00003 0.00073 0.00076 -2.09013 D67 2.08664 0.00003 0.00013 0.00095 0.00108 2.08772 D68 -0.01508 0.00002 0.00008 0.00068 0.00076 -0.01432 D69 1.04656 -0.00001 -0.00027 0.00058 0.00032 1.04687 D70 -1.05910 0.00000 -0.00016 0.00080 0.00064 -1.05846 D71 3.12237 -0.00001 -0.00022 0.00054 0.00032 3.12269 D72 2.09089 -0.00002 -0.00003 -0.00072 -0.00075 2.09013 D73 0.01507 -0.00002 -0.00008 -0.00068 -0.00075 0.01432 D74 -2.08665 -0.00003 -0.00013 -0.00094 -0.00107 -2.08772 D75 -1.04656 0.00001 0.00027 -0.00059 -0.00032 -1.04688 D76 -3.12237 0.00001 0.00022 -0.00054 -0.00033 -3.12269 D77 1.05910 0.00000 0.00016 -0.00081 -0.00065 1.05845 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10640 0.00002 0.00006 0.00009 0.00014 2.10654 D80 -2.13507 0.00004 0.00001 0.00079 0.00080 -2.13426 D81 -2.10640 -0.00002 -0.00006 -0.00009 -0.00015 -2.10655 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 2.04172 0.00002 -0.00004 0.00070 0.00066 2.04238 D84 2.13507 -0.00004 -0.00001 -0.00079 -0.00081 2.13426 D85 -2.04172 -0.00002 0.00004 -0.00070 -0.00066 -2.04238 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000882 0.000015 NO RMS Force 0.000104 0.000010 NO Maximum Displacement 0.001610 0.000060 NO RMS Displacement 0.000247 0.000040 NO Predicted change in Energy=-1.154101D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355513 -0.778267 -0.582676 2 6 0 -1.056386 -1.297293 0.096883 3 6 0 -1.056379 1.297298 0.096896 4 6 0 -2.355508 0.778285 -0.582668 5 1 0 -2.415876 -1.170863 -1.605026 6 1 0 -3.221966 -1.167758 -0.039751 7 1 0 -2.415870 1.170892 -1.605014 8 1 0 -3.221960 1.167776 -0.039740 9 1 0 -1.030384 2.389118 0.130463 10 1 0 -1.030397 -2.389115 0.130438 11 6 0 -0.961256 0.669613 1.470534 12 1 0 -0.901342 1.278430 2.368083 13 6 0 -0.961260 -0.669623 1.470527 14 1 0 -0.901348 -1.278450 2.368070 15 8 0 2.209873 -0.000008 0.114818 16 6 0 1.484099 -1.148657 -0.178807 17 8 0 1.927677 -2.240892 0.032380 18 6 0 1.484105 1.148649 -0.178793 19 8 0 1.927692 2.240879 0.032402 20 6 0 0.132193 -0.769706 -0.763731 21 1 0 0.068427 -1.197163 -1.770770 22 6 0 0.132197 0.769713 -0.763723 23 1 0 0.068435 1.197182 -1.770757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555288 0.000000 3 C 2.541168 2.594591 0.000000 4 C 1.556552 2.541168 1.555288 0.000000 5 H 1.096802 2.181901 3.291898 2.201826 0.000000 6 H 1.094172 2.173750 3.284044 2.198316 1.760646 7 H 2.201826 3.291897 2.181901 1.096802 2.341755 8 H 2.198316 3.284044 2.173750 1.094172 2.927307 9 H 3.506688 3.686656 1.092646 2.204381 4.195828 10 H 2.204381 1.092646 3.686656 3.506688 2.532889 11 C 2.873322 2.400976 1.513247 2.484228 3.868118 12 H 3.879638 3.437548 2.276550 3.327413 4.906979 13 C 2.484228 1.513247 2.400976 2.873322 3.438921 14 H 3.327413 2.276550 3.437548 3.879638 4.253335 15 O 4.683474 3.514501 3.514502 4.683475 5.072112 16 C 3.878520 2.559719 3.537334 4.314950 4.152638 17 O 4.567634 3.130363 4.628989 5.276305 4.763666 18 C 4.314950 3.537333 2.559719 3.878520 4.756483 19 O 5.276306 4.628989 3.130364 4.567636 5.760880 20 C 2.494300 1.559398 2.534933 2.935595 2.713182 21 H 2.731762 2.182511 3.312959 3.345063 2.489965 22 C 2.935595 2.534933 1.559398 2.494300 3.311541 23 H 3.345064 3.312960 2.182511 2.731763 3.436117 6 7 8 9 10 6 H 0.000000 7 H 2.927307 0.000000 8 H 2.335534 1.760646 0.000000 9 H 4.181313 2.532889 2.514687 0.000000 10 H 2.514687 4.195828 4.181313 4.778233 0.000000 11 C 3.281418 3.438921 2.764032 2.181116 3.340127 12 H 4.143284 4.253335 3.345911 2.501444 4.298208 13 C 2.764032 3.868118 3.281418 3.340127 2.181116 14 H 3.345912 4.906979 4.143284 4.298208 2.501444 15 O 5.558095 5.072112 5.558095 4.025846 4.025845 16 C 4.708159 4.756483 5.247113 4.351336 2.820826 17 O 5.260765 5.760879 6.176000 5.495156 2.963408 18 C 5.247112 4.152638 4.708158 2.820826 4.351335 19 O 6.176002 4.763668 5.260767 2.963411 5.495156 20 C 3.454414 3.311540 3.940601 3.482720 2.184866 21 H 3.718061 3.436116 4.406365 4.205174 2.498551 22 C 3.940602 2.713183 3.454414 2.184866 3.482720 23 H 4.406366 2.489966 3.718062 2.498550 4.205175 11 12 13 14 15 11 C 0.000000 12 H 1.086205 0.000000 13 C 1.339236 2.145718 0.000000 14 H 2.145718 2.556880 1.086205 0.000000 15 O 3.513178 4.048613 3.513178 4.048612 0.000000 16 C 3.464996 4.250615 2.988237 3.491961 1.390093 17 O 4.345718 5.083747 3.589305 3.792773 2.260087 18 C 2.988235 3.491959 3.464994 4.250613 1.390093 19 O 3.589307 3.792775 4.345719 5.083748 2.260087 20 C 2.873884 3.882179 2.489491 3.336945 2.383493 21 H 3.879581 4.919260 3.441593 4.251713 3.094255 22 C 2.489491 3.336945 2.873884 3.882179 2.383493 23 H 3.441592 4.251713 3.879581 4.919259 3.094254 16 17 18 19 20 16 C 0.000000 17 O 1.197639 0.000000 18 C 2.297305 3.424958 0.000000 19 O 3.424958 4.481771 1.197639 0.000000 20 C 1.520983 2.453965 2.418658 3.594617 0.000000 21 H 2.130921 2.792406 3.168812 4.304466 1.095862 22 C 2.418658 3.594617 1.520983 2.453965 1.539419 23 H 3.168811 4.304467 2.130922 2.792404 2.210614 21 22 23 21 H 0.000000 22 C 2.210613 0.000000 23 H 2.394345 1.095862 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 2.360597 0.778276 -0.582084 2 6 0 1.060964 1.297295 0.096513 3 6 0 1.060964 -1.297296 0.096513 4 6 0 2.360596 -0.778276 -0.582085 5 1 0 2.421718 1.170877 -1.604387 6 1 0 3.226646 1.167767 -0.038515 7 1 0 2.421717 -1.170878 -1.604387 8 1 0 3.226646 -1.167767 -0.038515 9 1 0 1.034948 -2.389117 0.130055 10 1 0 1.034948 2.389116 0.130054 11 6 0 0.964821 -0.669618 1.470083 12 1 0 0.904242 -1.278440 2.367584 13 6 0 0.964821 0.669618 1.470083 14 1 0 0.904241 1.278440 2.367584 15 8 0 -2.205304 0.000001 0.112016 16 6 0 -1.479315 1.148653 -0.181064 17 8 0 -1.923052 2.240886 0.029800 18 6 0 -1.479315 -1.148652 -0.181061 19 8 0 -1.923055 -2.240885 0.029799 20 6 0 -0.126974 0.769709 -0.764986 21 1 0 -0.062462 1.197172 -1.771975 22 6 0 -0.126974 -0.769710 -0.764985 23 1 0 -0.062463 -1.197173 -1.771974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2843142 0.8935482 0.6624329 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 830.2322132857 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= 8.44D-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 -0.000014 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758309878 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -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 0.000032187 -0.000000273 -0.000004582 2 6 -0.000062007 -0.000019059 0.000052815 3 6 -0.000062078 0.000019007 0.000052763 4 6 0.000032151 0.000000305 -0.000004542 5 1 -0.000000434 -0.000004538 -0.000008000 6 1 0.000001596 -0.000007793 0.000010650 7 1 -0.000000425 0.000004539 -0.000008002 8 1 0.000001581 0.000007797 0.000010633 9 1 0.000005960 0.000007704 -0.000004867 10 1 0.000005967 -0.000007700 -0.000004862 11 6 0.000002639 0.000020795 -0.000019905 12 1 0.000004230 0.000002465 0.000009120 13 6 0.000002608 -0.000020808 -0.000019910 14 1 0.000004235 -0.000002468 0.000009114 15 8 -0.000051995 -0.000000023 0.000018838 16 6 0.000076967 -0.000153323 0.000025054 17 8 -0.000041254 0.000102612 -0.000025563 18 6 0.000077486 0.000153408 0.000023883 19 8 -0.000041457 -0.000102656 -0.000025125 20 6 0.000023514 0.000076165 -0.000050665 21 1 -0.000017432 -0.000014683 0.000006710 22 6 0.000023283 -0.000076185 -0.000050303 23 1 -0.000017321 0.000014711 0.000006747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153408 RMS 0.000042847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113149 RMS 0.000015825 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.37D-06 DEPred=-1.15D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-03 DXNew= 3.8719D-01 1.3190D-02 Trust test= 1.19D+00 RLast= 4.40D-03 DXMaxT set to 2.30D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00567 0.00955 0.01199 0.01236 Eigenvalues --- 0.01702 0.01954 0.01955 0.02787 0.03074 Eigenvalues --- 0.03669 0.03807 0.04185 0.04428 0.04495 Eigenvalues --- 0.04831 0.04928 0.04984 0.05026 0.05333 Eigenvalues --- 0.05709 0.06395 0.07472 0.07757 0.07774 Eigenvalues --- 0.08101 0.08143 0.08797 0.09743 0.10483 Eigenvalues --- 0.12192 0.15862 0.16000 0.16266 0.18643 Eigenvalues --- 0.20866 0.22960 0.24049 0.24914 0.25000 Eigenvalues --- 0.25713 0.26081 0.26708 0.28102 0.28621 Eigenvalues --- 0.29603 0.30065 0.32239 0.35289 0.35380 Eigenvalues --- 0.35501 0.35562 0.35595 0.35728 0.35808 Eigenvalues --- 0.36151 0.36612 0.36912 0.42047 0.51946 Eigenvalues --- 0.55659 1.04876 1.18444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.99699526D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15867 -0.13104 -0.00720 -0.02001 -0.00042 Iteration 1 RMS(Cart)= 0.00015419 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93907 -0.00003 0.00002 -0.00011 -0.00010 2.93897 R2 2.94146 0.00001 -0.00003 0.00007 0.00004 2.94149 R3 2.07266 0.00001 -0.00005 0.00007 0.00002 2.07267 R4 2.06769 0.00001 -0.00004 0.00004 0.00001 2.06769 R5 2.06480 0.00001 -0.00005 0.00005 0.00000 2.06481 R6 2.85962 -0.00001 -0.00002 -0.00003 -0.00005 2.85957 R7 2.94684 0.00004 0.00016 0.00008 0.00025 2.94708 R8 2.93907 -0.00003 0.00002 -0.00011 -0.00010 2.93897 R9 2.06480 0.00001 -0.00005 0.00005 0.00000 2.06481 R10 2.85962 -0.00001 -0.00002 -0.00003 -0.00005 2.85957 R11 2.94684 0.00004 0.00016 0.00008 0.00025 2.94708 R12 2.07266 0.00001 -0.00005 0.00007 0.00002 2.07267 R13 2.06769 0.00001 -0.00004 0.00004 0.00001 2.06769 R14 2.05263 0.00001 -0.00002 0.00004 0.00002 2.05265 R15 2.53079 0.00003 -0.00001 0.00004 0.00004 2.53082 R16 2.05263 0.00001 -0.00002 0.00004 0.00002 2.05265 R17 2.62689 0.00001 0.00007 0.00000 0.00007 2.62696 R18 2.62689 0.00001 0.00007 0.00000 0.00007 2.62696 R19 2.26321 -0.00011 -0.00015 -0.00003 -0.00017 2.26304 R20 2.87424 0.00002 -0.00010 0.00013 0.00003 2.87427 R21 2.26321 -0.00011 -0.00015 -0.00003 -0.00018 2.26304 R22 2.87424 0.00002 -0.00010 0.00013 0.00003 2.87427 R23 2.07088 0.00000 -0.00005 0.00004 -0.00002 2.07086 R24 2.90908 -0.00001 -0.00002 -0.00006 -0.00008 2.90900 R25 2.07088 0.00000 -0.00005 0.00004 -0.00002 2.07086 A1 1.91104 0.00000 0.00001 0.00002 0.00003 1.91107 A2 1.91112 0.00000 -0.00001 0.00002 0.00000 1.91112 A3 1.90271 -0.00001 0.00003 -0.00014 -0.00012 1.90260 A4 1.93687 0.00000 0.00002 0.00002 0.00003 1.93690 A5 1.93475 0.00000 -0.00002 0.00005 0.00003 1.93478 A6 1.86661 0.00000 -0.00002 0.00004 0.00002 1.86662 A7 1.94631 0.00000 -0.00001 0.00006 0.00005 1.94636 A8 1.88674 0.00001 -0.00001 0.00009 0.00009 1.88683 A9 1.85732 -0.00001 0.00002 -0.00018 -0.00016 1.85716 A10 1.96611 0.00000 0.00005 0.00005 0.00010 1.96621 A11 1.91441 0.00000 -0.00004 -0.00004 -0.00007 1.91434 A12 1.88886 0.00000 -0.00002 0.00000 -0.00001 1.88885 A13 1.94631 0.00000 -0.00001 0.00006 0.00005 1.94636 A14 1.88674 0.00001 -0.00001 0.00009 0.00009 1.88683 A15 1.85732 -0.00001 0.00002 -0.00018 -0.00016 1.85716 A16 1.96611 0.00000 0.00005 0.00005 0.00010 1.96621 A17 1.91441 0.00000 -0.00004 -0.00004 -0.00007 1.91434 A18 1.88886 0.00000 -0.00002 0.00000 -0.00001 1.88885 A19 1.91104 0.00000 0.00001 0.00002 0.00003 1.91107 A20 1.93687 0.00000 0.00002 0.00002 0.00003 1.93690 A21 1.93475 0.00000 -0.00002 0.00005 0.00003 1.93478 A22 1.91112 0.00000 -0.00001 0.00002 0.00000 1.91112 A23 1.90271 -0.00001 0.00003 -0.00014 -0.00012 1.90260 A24 1.86661 0.00000 -0.00002 0.00004 0.00002 1.86662 A25 2.11889 0.00000 0.00002 0.00000 0.00003 2.11891 A26 1.99851 0.00000 0.00001 0.00002 0.00003 1.99854 A27 2.16579 0.00000 -0.00003 -0.00003 -0.00006 2.16573 A28 1.99851 0.00000 0.00001 0.00002 0.00003 1.99854 A29 2.11889 0.00000 0.00002 0.00000 0.00003 2.11891 A30 2.16579 0.00000 -0.00003 -0.00002 -0.00006 2.16573 A31 1.94506 0.00003 0.00005 0.00009 0.00013 1.94519 A32 2.12112 0.00001 0.00006 -0.00001 0.00005 2.12117 A33 1.91710 -0.00003 -0.00006 -0.00006 -0.00012 1.91698 A34 2.24495 0.00001 0.00001 0.00007 0.00007 2.24503 A35 2.12112 0.00001 0.00006 -0.00001 0.00005 2.12117 A36 1.91710 -0.00003 -0.00006 -0.00006 -0.00012 1.91698 A37 2.24495 0.00001 0.00001 0.00007 0.00007 2.24503 A38 1.96161 -0.00002 -0.00001 -0.00016 -0.00017 1.96144 A39 1.90799 0.00000 -0.00013 -0.00009 -0.00022 1.90776 A40 1.91593 0.00000 -0.00001 0.00002 0.00001 1.91595 A41 1.88382 0.00000 0.00007 0.00010 0.00017 1.88399 A42 1.82259 0.00001 0.00005 0.00002 0.00007 1.82266 A43 1.97150 0.00000 0.00004 0.00012 0.00016 1.97167 A44 1.96161 -0.00002 -0.00001 -0.00016 -0.00017 1.96144 A45 1.91593 0.00000 -0.00001 0.00002 0.00001 1.91595 A46 1.90799 0.00000 -0.00013 -0.00010 -0.00022 1.90776 A47 1.82259 0.00001 0.00005 0.00002 0.00007 1.82266 A48 1.88382 0.00000 0.00007 0.00009 0.00017 1.88398 A49 1.97150 0.00000 0.00004 0.00012 0.00016 1.97167 D1 3.12419 0.00000 0.00004 0.00006 0.00010 3.12429 D2 0.95373 -0.00001 -0.00001 -0.00011 -0.00012 0.95361 D3 -1.07190 0.00000 0.00000 -0.00006 -0.00006 -1.07196 D4 -1.03175 0.00001 0.00006 0.00011 0.00016 -1.03159 D5 3.08097 0.00000 0.00000 -0.00006 -0.00005 3.08092 D6 1.05535 0.00000 0.00002 -0.00002 0.00000 1.05535 D7 1.00486 0.00000 0.00004 0.00008 0.00012 1.00498 D8 -1.16560 -0.00001 -0.00001 -0.00009 -0.00010 -1.16570 D9 3.09196 0.00000 0.00000 -0.00004 -0.00005 3.09192 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11172 0.00000 0.00000 0.00005 0.00005 2.11176 D12 -2.09989 0.00001 -0.00003 0.00014 0.00011 -2.09978 D13 -2.11172 0.00000 0.00000 -0.00005 -0.00004 -2.11176 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07158 0.00000 -0.00003 0.00009 0.00006 2.07164 D16 2.09989 -0.00001 0.00003 -0.00013 -0.00010 2.09978 D17 -2.07158 0.00000 0.00003 -0.00009 -0.00006 -2.07164 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00645 0.00001 0.00001 0.00011 0.00013 -1.00632 D20 2.13273 0.00001 0.00005 0.00018 0.00023 2.13296 D21 3.11818 0.00000 0.00000 -0.00006 -0.00007 3.11811 D22 -0.02583 0.00000 0.00004 0.00000 0.00004 -0.02579 D23 0.99853 0.00000 0.00002 -0.00005 -0.00003 0.99850 D24 -2.14548 0.00000 0.00006 0.00002 0.00008 -2.14540 D25 3.09537 0.00001 0.00003 0.00000 0.00003 3.09541 D26 -1.09646 0.00000 0.00003 -0.00004 -0.00002 -1.09648 D27 1.07512 0.00000 -0.00001 0.00006 0.00005 1.07517 D28 -1.08009 0.00000 0.00000 -0.00005 -0.00004 -1.08013 D29 1.01126 0.00000 0.00000 -0.00010 -0.00009 1.01117 D30 -3.10034 0.00000 -0.00004 0.00001 -0.00003 -3.10037 D31 1.07117 0.00001 0.00003 -0.00001 0.00002 1.07119 D32 -3.12066 0.00000 0.00003 -0.00006 -0.00003 -3.12069 D33 -0.94908 0.00000 -0.00001 0.00004 0.00003 -0.94905 D34 -3.12419 0.00000 -0.00004 -0.00006 -0.00010 -3.12429 D35 1.03175 -0.00001 -0.00006 -0.00011 -0.00016 1.03159 D36 -1.00486 0.00000 -0.00004 -0.00008 -0.00012 -1.00498 D37 -0.95373 0.00001 0.00001 0.00010 0.00011 -0.95361 D38 -3.08097 0.00000 0.00000 0.00006 0.00005 -3.08092 D39 1.16560 0.00001 0.00001 0.00008 0.00010 1.16570 D40 1.07190 0.00000 0.00000 0.00006 0.00006 1.07196 D41 -1.05535 0.00000 -0.00002 0.00002 0.00000 -1.05535 D42 -3.09196 0.00000 0.00000 0.00004 0.00004 -3.09192 D43 -2.13273 -0.00001 -0.00005 -0.00018 -0.00023 -2.13296 D44 1.00645 -0.00001 -0.00001 -0.00012 -0.00013 1.00632 D45 0.02583 0.00000 -0.00004 0.00000 -0.00004 0.02579 D46 -3.11818 0.00000 0.00000 0.00006 0.00006 -3.11811 D47 2.14548 0.00000 -0.00006 -0.00002 -0.00008 2.14540 D48 -0.99853 0.00000 -0.00002 0.00005 0.00003 -0.99850 D49 -3.09537 -0.00001 -0.00003 -0.00001 -0.00004 -3.09541 D50 -1.07512 0.00000 0.00001 -0.00006 -0.00005 -1.07517 D51 1.09646 0.00000 -0.00003 0.00004 0.00001 1.09647 D52 1.08009 0.00000 0.00000 0.00004 0.00004 1.08013 D53 3.10034 0.00000 0.00004 -0.00001 0.00003 3.10037 D54 -1.01126 0.00000 0.00000 0.00009 0.00009 -1.01117 D55 -1.07117 -0.00001 -0.00003 0.00001 -0.00003 -1.07120 D56 0.94908 0.00000 0.00001 -0.00005 -0.00004 0.94904 D57 3.12067 0.00000 -0.00003 0.00005 0.00002 3.12069 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13911 0.00000 -0.00004 -0.00007 -0.00011 -3.13921 D60 3.13911 0.00000 0.00004 0.00007 0.00011 3.13921 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11277 0.00000 -0.00019 -0.00050 -0.00069 -3.11345 D63 0.02462 -0.00001 -0.00031 -0.00054 -0.00085 0.02377 D64 3.11277 0.00000 0.00019 0.00047 0.00066 3.11343 D65 -0.02462 0.00001 0.00031 0.00055 0.00086 -0.02377 D66 -2.09013 0.00001 0.00017 0.00035 0.00053 -2.08960 D67 2.08772 0.00002 0.00029 0.00051 0.00080 2.08852 D68 -0.01432 0.00001 0.00018 0.00031 0.00049 -0.01383 D69 1.04687 0.00000 0.00004 0.00031 0.00035 1.04722 D70 -1.05846 0.00001 0.00016 0.00046 0.00062 -1.05784 D71 3.12269 0.00000 0.00005 0.00026 0.00031 3.12300 D72 2.09013 -0.00001 -0.00017 -0.00036 -0.00054 2.08960 D73 0.01432 -0.00001 -0.00018 -0.00032 -0.00050 0.01382 D74 -2.08772 -0.00002 -0.00029 -0.00052 -0.00081 -2.08853 D75 -1.04688 0.00000 -0.00004 -0.00028 -0.00032 -1.04721 D76 -3.12269 0.00000 -0.00005 -0.00024 -0.00029 -3.12298 D77 1.05845 -0.00001 -0.00016 -0.00044 -0.00059 1.05786 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10654 -0.00001 0.00001 -0.00016 -0.00015 2.10639 D80 -2.13426 0.00000 0.00014 0.00003 0.00017 -2.13409 D81 -2.10655 0.00001 -0.00001 0.00017 0.00016 -2.10638 D82 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D83 2.04238 0.00001 0.00014 0.00019 0.00033 2.04271 D84 2.13426 0.00000 -0.00014 -0.00002 -0.00016 2.13410 D85 -2.04238 -0.00001 -0.00014 -0.00018 -0.00032 -2.04270 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.001256 0.000060 NO RMS Displacement 0.000154 0.000040 NO Predicted change in Energy=-1.025688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355428 -0.778276 -0.582720 2 6 0 -1.056428 -1.297333 0.096941 3 6 0 -1.056419 1.297336 0.096955 4 6 0 -2.355423 0.778296 -0.582711 5 1 0 -2.415731 -1.170908 -1.605069 6 1 0 -3.221873 -1.167799 -0.039798 7 1 0 -2.415726 1.170940 -1.605055 8 1 0 -3.221865 1.167818 -0.039782 9 1 0 -1.030362 2.389160 0.130442 10 1 0 -1.030378 -2.389157 0.130416 11 6 0 -0.961223 0.669621 1.470542 12 1 0 -0.901160 1.278394 2.368124 13 6 0 -0.961228 -0.669633 1.470535 14 1 0 -0.901170 -1.278416 2.368110 15 8 0 2.209483 -0.000006 0.115482 16 6 0 1.484029 -1.148737 -0.178780 17 8 0 1.927675 -2.240890 0.032167 18 6 0 1.484038 1.148731 -0.178778 19 8 0 1.927684 2.240880 0.032189 20 6 0 0.132186 -0.769686 -0.763824 21 1 0 0.068191 -1.197305 -1.770770 22 6 0 0.132190 0.769690 -0.763818 23 1 0 0.068193 1.197318 -1.770760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555237 0.000000 3 C 2.541171 2.594670 0.000000 4 C 1.556571 2.541171 1.555236 0.000000 5 H 1.096811 2.181863 3.291936 2.201874 0.000000 6 H 1.094176 2.173621 3.284020 2.198358 1.760667 7 H 2.201873 3.291938 2.181863 1.096811 2.341848 8 H 2.198358 3.284019 2.173621 1.094176 2.927390 9 H 3.506715 3.686738 1.092648 2.204372 4.195871 10 H 2.204373 1.092648 3.686738 3.506715 2.532833 11 C 2.873343 2.400990 1.513219 2.484241 3.868143 12 H 3.879725 3.437550 2.276549 3.327523 4.907063 13 C 2.484241 1.513219 2.400990 2.873342 3.438924 14 H 3.327523 2.276549 3.437550 3.879725 4.253424 15 O 4.683118 3.514196 3.514193 4.683118 5.071875 16 C 3.878381 2.559692 3.537398 4.314859 4.152460 17 O 4.567526 3.130394 4.629046 5.276219 4.763464 18 C 4.314860 3.537402 2.559694 3.878382 4.756388 19 O 5.276216 4.629046 3.130390 4.567522 5.760744 20 C 2.494212 1.559529 2.535015 2.935515 2.713035 21 H 2.731479 2.182456 3.313062 3.344905 2.489583 22 C 2.935513 2.535015 1.559529 2.494212 3.311424 23 H 3.344899 3.313059 2.182456 2.731475 3.435961 6 7 8 9 10 6 H 0.000000 7 H 2.927389 0.000000 8 H 2.335618 1.760667 0.000000 9 H 4.181347 2.532832 2.514625 0.000000 10 H 2.514624 4.195872 4.181346 4.778317 0.000000 11 C 3.281430 3.438924 2.764016 2.181161 3.340187 12 H 4.143387 4.253423 3.346030 2.501543 4.298251 13 C 2.764017 3.868143 3.281428 3.340187 2.181161 14 H 3.346031 4.907063 4.143385 4.298252 2.501543 15 O 5.557650 5.071875 5.557649 4.025535 4.025539 16 C 4.707993 4.756391 5.247018 4.351379 2.820725 17 O 5.260660 5.760748 6.175940 5.495181 2.963396 18 C 5.247021 4.152459 4.707994 2.820725 4.351384 19 O 6.175938 4.763459 5.260656 2.963389 5.495182 20 C 3.454334 3.311428 3.940535 3.482748 2.184928 21 H 3.717749 3.435970 4.406200 4.205254 2.498374 22 C 3.940534 2.713034 3.454333 2.184928 3.482748 23 H 4.406194 2.489580 3.717747 2.498376 4.205251 11 12 13 14 15 11 C 0.000000 12 H 1.086216 0.000000 13 C 1.339254 2.145713 0.000000 14 H 2.145713 2.556810 1.086216 0.000000 15 O 3.512544 4.047814 3.512546 4.047817 0.000000 16 C 3.464960 4.250507 2.988154 3.491796 1.390128 17 O 4.345772 5.083735 3.589361 3.792802 2.260071 18 C 2.988161 3.491803 3.464969 4.250518 1.390128 19 O 3.589359 3.792800 4.345773 5.083738 2.260071 20 C 2.873941 3.882207 2.489563 3.337011 2.383432 21 H 3.879589 4.919265 3.441540 4.251655 3.094608 22 C 2.489564 3.337012 2.873943 3.882209 2.383432 23 H 3.441541 4.251656 3.879589 4.919265 3.094610 16 17 18 19 20 16 C 0.000000 17 O 1.197547 0.000000 18 C 2.297469 3.425032 0.000000 19 O 3.425032 4.481770 1.197547 0.000000 20 C 1.520998 2.453941 2.418699 3.594573 0.000000 21 H 2.131053 2.792370 3.169060 4.304589 1.095853 22 C 2.418699 3.594573 1.520998 2.453941 1.539376 23 H 3.169064 4.304590 2.131052 2.792374 2.210683 21 22 23 21 H 0.000000 22 C 2.210683 0.000000 23 H 2.394623 1.095853 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 2.360504 0.778284 -0.582052 2 6 0 1.060973 1.297335 0.096597 3 6 0 1.060971 -1.297334 0.096600 4 6 0 2.360504 -0.778287 -0.582049 5 1 0 2.421604 1.170921 -1.604352 6 1 0 3.226524 1.167808 -0.038452 7 1 0 2.421605 -1.170927 -1.604348 8 1 0 3.226523 -1.167809 -0.038447 9 1 0 1.034891 -2.389158 0.130063 10 1 0 1.034894 2.389159 0.130057 11 6 0 0.964702 -0.669625 1.470116 12 1 0 0.903940 -1.278401 2.367648 13 6 0 0.964703 0.669630 1.470114 14 1 0 0.903943 1.278408 2.367645 15 8 0 -2.204948 -0.000001 0.112585 16 6 0 -1.479268 1.148734 -0.181106 17 8 0 -1.923081 2.240885 0.029499 18 6 0 -1.479270 -1.148735 -0.181114 19 8 0 -1.923078 -2.240886 0.029502 20 6 0 -0.126968 0.769688 -0.765097 21 1 0 -0.062188 1.197312 -1.771991 22 6 0 -0.126967 -0.769688 -0.765097 23 1 0 -0.062184 -1.197311 -1.771991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842613 0.8936060 0.6624647 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 830.2389242111 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= 8.44D-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 0.000011 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758309995 A.U. after 9 cycles NFock= 9 Conv=0.58D-09 -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 0.000006039 -0.000001946 0.000005528 2 6 -0.000010549 0.000012342 0.000015069 3 6 -0.000010335 -0.000012195 0.000015183 4 6 0.000006130 0.000001857 0.000005439 5 1 -0.000001709 0.000000462 -0.000002482 6 1 -0.000007494 0.000001186 0.000002231 7 1 -0.000001725 -0.000000459 -0.000002481 8 1 -0.000007459 -0.000001198 0.000002264 9 1 0.000002660 0.000004505 0.000000528 10 1 0.000002640 -0.000004515 0.000000509 11 6 -0.000000284 0.000007414 -0.000007386 12 1 0.000002455 0.000000635 0.000001999 13 6 -0.000000212 -0.000007377 -0.000007381 14 1 0.000002443 -0.000000630 0.000002013 15 8 -0.000012439 0.000000003 0.000008010 16 6 0.000003579 0.000034726 -0.000002239 17 8 0.000016098 -0.000034504 0.000001805 18 6 0.000002142 -0.000034826 0.000001035 19 8 0.000016644 0.000034567 0.000000586 20 6 -0.000002090 0.000030770 -0.000020339 21 1 -0.000002348 -0.000004830 0.000000769 22 6 -0.000001555 -0.000030720 -0.000021305 23 1 -0.000002631 0.000004733 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034826 RMS 0.000012018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038050 RMS 0.000005505 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.18D-07 DEPred=-1.03D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.70D-03 DXMaxT set to 2.30D-01 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00567 0.00945 0.00965 0.01230 Eigenvalues --- 0.01702 0.01954 0.01957 0.02806 0.03074 Eigenvalues --- 0.03669 0.03771 0.04185 0.04427 0.04512 Eigenvalues --- 0.04831 0.04928 0.04957 0.05005 0.05323 Eigenvalues --- 0.05708 0.06498 0.07472 0.07757 0.07826 Eigenvalues --- 0.08143 0.08215 0.08865 0.09904 0.10484 Eigenvalues --- 0.12166 0.15860 0.16000 0.16265 0.18644 Eigenvalues --- 0.20791 0.23131 0.24048 0.24463 0.25000 Eigenvalues --- 0.25530 0.26081 0.26202 0.28103 0.28809 Eigenvalues --- 0.29604 0.30372 0.32833 0.35289 0.35349 Eigenvalues --- 0.35501 0.35538 0.35595 0.35693 0.35808 Eigenvalues --- 0.35860 0.36612 0.36704 0.42048 0.51947 Eigenvalues --- 0.55588 1.17931 1.18444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.17872 -0.18677 0.00156 0.00239 0.00411 Iteration 1 RMS(Cart)= 0.00007126 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93897 0.00000 -0.00002 0.00001 -0.00001 2.93896 R2 2.94149 0.00000 0.00001 -0.00002 -0.00001 2.94148 R3 2.07267 0.00000 0.00001 0.00000 0.00001 2.07268 R4 2.06769 0.00001 0.00001 0.00001 0.00002 2.06771 R5 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R6 2.85957 -0.00001 0.00000 -0.00003 -0.00004 2.85953 R7 2.94708 0.00001 0.00003 0.00007 0.00010 2.94718 R8 2.93897 0.00000 -0.00002 0.00001 -0.00001 2.93896 R9 2.06481 0.00000 0.00001 0.00000 0.00001 2.06482 R10 2.85957 -0.00001 0.00000 -0.00003 -0.00004 2.85953 R11 2.94708 0.00001 0.00003 0.00007 0.00010 2.94718 R12 2.07267 0.00000 0.00001 0.00000 0.00001 2.07268 R13 2.06769 0.00001 0.00001 0.00001 0.00002 2.06771 R14 2.05265 0.00000 0.00001 0.00000 0.00001 2.05266 R15 2.53082 0.00000 0.00001 0.00000 0.00001 2.53083 R16 2.05265 0.00000 0.00001 0.00000 0.00001 2.05266 R17 2.62696 -0.00001 0.00000 0.00000 0.00000 2.62696 R18 2.62696 -0.00001 0.00000 0.00000 0.00000 2.62696 R19 2.26304 0.00004 -0.00002 0.00003 0.00001 2.26305 R20 2.87427 0.00002 0.00002 0.00003 0.00005 2.87432 R21 2.26304 0.00004 -0.00002 0.00003 0.00001 2.26305 R22 2.87427 0.00002 0.00002 0.00003 0.00005 2.87432 R23 2.07086 0.00000 0.00000 -0.00001 0.00000 2.07086 R24 2.90900 -0.00002 -0.00002 -0.00007 -0.00008 2.90892 R25 2.07086 0.00000 0.00000 -0.00001 0.00000 2.07086 A1 1.91107 0.00000 0.00000 -0.00002 -0.00001 1.91106 A2 1.91112 0.00000 0.00000 0.00000 0.00001 1.91113 A3 1.90260 0.00000 -0.00002 0.00007 0.00005 1.90265 A4 1.93690 0.00000 0.00000 -0.00002 -0.00002 1.93688 A5 1.93478 0.00000 0.00001 -0.00003 -0.00002 1.93475 A6 1.86662 0.00000 0.00001 -0.00001 0.00000 1.86662 A7 1.94636 0.00000 0.00001 0.00000 0.00001 1.94637 A8 1.88683 0.00000 0.00002 0.00001 0.00003 1.88685 A9 1.85716 0.00000 -0.00003 0.00003 0.00000 1.85716 A10 1.96621 0.00000 0.00001 -0.00001 0.00000 1.96621 A11 1.91434 0.00000 -0.00001 -0.00003 -0.00004 1.91429 A12 1.88885 0.00000 0.00000 0.00001 0.00001 1.88886 A13 1.94636 0.00000 0.00001 0.00000 0.00001 1.94637 A14 1.88683 0.00000 0.00002 0.00001 0.00003 1.88685 A15 1.85716 0.00000 -0.00003 0.00003 0.00001 1.85716 A16 1.96621 0.00000 0.00001 -0.00001 0.00000 1.96620 A17 1.91434 0.00000 -0.00001 -0.00003 -0.00004 1.91429 A18 1.88885 0.00000 0.00000 0.00001 0.00001 1.88885 A19 1.91107 0.00000 0.00000 -0.00001 -0.00001 1.91106 A20 1.93690 0.00000 0.00000 -0.00002 -0.00002 1.93689 A21 1.93478 0.00000 0.00001 -0.00003 -0.00002 1.93475 A22 1.91112 0.00000 0.00000 0.00000 0.00001 1.91113 A23 1.90260 0.00000 -0.00002 0.00007 0.00005 1.90265 A24 1.86662 0.00000 0.00001 -0.00001 0.00000 1.86662 A25 2.11891 0.00000 0.00000 0.00001 0.00002 2.11893 A26 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A27 2.16573 0.00000 -0.00001 0.00000 -0.00001 2.16573 A28 1.99854 0.00000 0.00000 -0.00001 -0.00001 1.99853 A29 2.11891 0.00000 0.00000 0.00001 0.00002 2.11893 A30 2.16573 0.00000 -0.00001 0.00000 -0.00001 2.16573 A31 1.94519 0.00000 0.00001 0.00000 0.00001 1.94521 A32 2.12117 0.00000 0.00000 0.00001 0.00000 2.12118 A33 1.91698 0.00000 -0.00001 -0.00001 -0.00002 1.91696 A34 2.24503 0.00000 0.00001 0.00000 0.00001 2.24504 A35 2.12117 0.00000 0.00000 0.00001 0.00000 2.12118 A36 1.91698 0.00000 -0.00001 -0.00001 -0.00002 1.91696 A37 2.24503 0.00000 0.00001 0.00000 0.00001 2.24504 A38 1.96144 0.00000 -0.00003 -0.00004 -0.00007 1.96137 A39 1.90776 0.00000 -0.00003 -0.00001 -0.00004 1.90772 A40 1.91595 0.00000 0.00000 -0.00001 -0.00001 1.91593 A41 1.88399 0.00000 0.00003 0.00000 0.00003 1.88402 A42 1.82266 0.00000 0.00000 0.00001 0.00001 1.82267 A43 1.97167 0.00000 0.00002 0.00005 0.00008 1.97174 A44 1.96144 0.00000 -0.00003 -0.00005 -0.00007 1.96136 A45 1.91595 0.00000 0.00000 -0.00002 -0.00001 1.91593 A46 1.90776 0.00000 -0.00003 -0.00001 -0.00004 1.90773 A47 1.82266 0.00000 0.00000 0.00001 0.00001 1.82267 A48 1.88398 0.00000 0.00003 0.00001 0.00004 1.88402 A49 1.97167 0.00000 0.00002 0.00005 0.00008 1.97174 D1 3.12429 0.00000 0.00001 0.00002 0.00003 3.12432 D2 0.95361 0.00000 -0.00002 0.00002 0.00001 0.95362 D3 -1.07196 0.00000 -0.00001 0.00000 -0.00002 -1.07198 D4 -1.03159 0.00000 0.00002 -0.00002 0.00000 -1.03158 D5 3.08092 0.00000 -0.00001 -0.00001 -0.00002 3.08090 D6 1.05535 0.00000 0.00000 -0.00004 -0.00004 1.05531 D7 1.00498 0.00000 0.00002 0.00001 0.00003 1.00501 D8 -1.16570 0.00000 -0.00001 0.00002 0.00001 -1.16569 D9 3.09192 0.00000 -0.00001 -0.00001 -0.00001 3.09190 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 2.11176 0.00000 0.00001 -0.00002 -0.00001 2.11175 D12 -2.09978 0.00000 0.00002 -0.00007 -0.00004 -2.09982 D13 -2.11176 0.00000 -0.00001 0.00001 0.00001 -2.11176 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07164 0.00000 0.00001 -0.00005 -0.00003 2.07161 D16 2.09978 0.00000 -0.00002 0.00006 0.00003 2.09982 D17 -2.07164 0.00000 -0.00001 0.00004 0.00002 -2.07161 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00632 0.00000 0.00002 -0.00002 0.00000 -1.00633 D20 2.13296 0.00000 0.00003 0.00001 0.00005 2.13301 D21 3.11811 0.00000 -0.00001 -0.00002 -0.00003 3.11808 D22 -0.02579 0.00000 0.00000 0.00001 0.00001 -0.02578 D23 0.99850 0.00000 -0.00001 0.00002 0.00002 0.99852 D24 -2.14540 0.00000 0.00001 0.00006 0.00007 -2.14533 D25 3.09541 0.00000 0.00000 -0.00001 0.00000 3.09540 D26 -1.09648 0.00000 0.00000 -0.00003 -0.00003 -1.09651 D27 1.07517 0.00000 0.00001 0.00002 0.00003 1.07519 D28 -1.08013 0.00000 -0.00001 0.00000 -0.00001 -1.08015 D29 1.01117 0.00000 -0.00001 -0.00003 -0.00004 1.01112 D30 -3.10037 0.00000 0.00000 0.00002 0.00002 -3.10035 D31 1.07119 0.00000 0.00000 -0.00003 -0.00004 1.07115 D32 -3.12069 0.00000 -0.00001 -0.00006 -0.00007 -3.12076 D33 -0.94905 0.00000 0.00000 -0.00001 -0.00001 -0.94906 D34 -3.12429 0.00000 -0.00001 -0.00001 -0.00002 -3.12431 D35 1.03159 0.00000 -0.00002 0.00002 0.00000 1.03159 D36 -1.00498 0.00000 -0.00002 -0.00001 -0.00003 -1.00501 D37 -0.95361 0.00000 0.00002 -0.00002 0.00000 -0.95361 D38 -3.08092 0.00000 0.00001 0.00001 0.00002 -3.08090 D39 1.16570 0.00000 0.00001 -0.00002 -0.00001 1.16569 D40 1.07196 0.00000 0.00001 0.00001 0.00002 1.07198 D41 -1.05535 0.00000 0.00000 0.00004 0.00004 -1.05530 D42 -3.09192 0.00000 0.00001 0.00001 0.00002 -3.09190 D43 -2.13296 0.00000 -0.00003 -0.00001 -0.00005 -2.13301 D44 1.00632 0.00000 -0.00002 0.00002 0.00001 1.00633 D45 0.02579 0.00000 0.00000 -0.00001 -0.00002 0.02578 D46 -3.11811 0.00000 0.00001 0.00003 0.00004 -3.11807 D47 2.14540 0.00000 -0.00001 -0.00006 -0.00007 2.14533 D48 -0.99850 0.00000 0.00000 -0.00002 -0.00002 -0.99852 D49 -3.09541 0.00000 0.00000 0.00003 0.00003 -3.09539 D50 -1.07517 0.00000 -0.00001 0.00000 -0.00001 -1.07518 D51 1.09647 0.00000 0.00000 0.00005 0.00005 1.09652 D52 1.08013 0.00000 0.00001 0.00002 0.00003 1.08016 D53 3.10037 0.00000 0.00000 0.00000 0.00000 3.10036 D54 -1.01117 0.00000 0.00001 0.00005 0.00006 -1.01111 D55 -1.07120 0.00000 0.00000 0.00006 0.00006 -1.07114 D56 0.94904 0.00000 -0.00001 0.00003 0.00003 0.94907 D57 3.12069 0.00000 0.00000 0.00008 0.00009 3.12077 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13921 0.00000 -0.00001 -0.00004 -0.00005 -3.13926 D60 3.13921 0.00000 0.00002 0.00003 0.00005 3.13926 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11345 0.00000 -0.00010 -0.00024 -0.00033 -3.11378 D63 0.02377 0.00000 -0.00014 -0.00026 -0.00040 0.02338 D64 3.11343 0.00000 0.00009 0.00032 0.00041 3.11384 D65 -0.02377 0.00000 0.00014 0.00024 0.00038 -0.02339 D66 -2.08960 0.00000 0.00009 0.00020 0.00029 -2.08932 D67 2.08852 0.00000 0.00012 0.00023 0.00035 2.08887 D68 -0.01383 0.00000 0.00008 0.00016 0.00024 -0.01358 D69 1.04722 0.00000 0.00004 0.00017 0.00021 1.04744 D70 -1.05784 0.00000 0.00007 0.00021 0.00028 -1.05756 D71 3.12300 0.00000 0.00003 0.00014 0.00017 3.12317 D72 2.08960 0.00000 -0.00009 -0.00016 -0.00025 2.08934 D73 0.01382 0.00000 -0.00008 -0.00013 -0.00021 0.01361 D74 -2.08853 0.00000 -0.00012 -0.00020 -0.00032 -2.08885 D75 -1.04721 0.00000 -0.00004 -0.00024 -0.00028 -1.04749 D76 -3.12298 0.00000 -0.00003 -0.00021 -0.00023 -3.12322 D77 1.05786 0.00000 -0.00007 -0.00028 -0.00035 1.05751 D78 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D79 2.10639 0.00000 -0.00003 -0.00007 -0.00010 2.10629 D80 -2.13409 0.00000 0.00002 -0.00003 -0.00001 -2.13410 D81 -2.10638 0.00000 0.00003 0.00004 0.00007 -2.10632 D82 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D83 2.04271 0.00000 0.00005 0.00003 0.00007 2.04278 D84 2.13410 0.00000 -0.00002 0.00000 -0.00002 2.13408 D85 -2.04270 0.00000 -0.00005 -0.00006 -0.00010 -2.04280 D86 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000038 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000679 0.000060 NO RMS Displacement 0.000071 0.000040 NO Predicted change in Energy=-1.196633D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355451 -0.778275 -0.582708 2 6 0 -1.056441 -1.297310 0.096941 3 6 0 -1.056438 1.297315 0.096953 4 6 0 -2.355447 0.778289 -0.582704 5 1 0 -2.415756 -1.170894 -1.605066 6 1 0 -3.221925 -1.167778 -0.039799 7 1 0 -2.415747 1.170915 -1.605060 8 1 0 -3.221921 1.167793 -0.039795 9 1 0 -1.030348 2.389145 0.130427 10 1 0 -1.030354 -2.389139 0.130406 11 6 0 -0.961207 0.669626 1.470527 12 1 0 -0.901077 1.278396 2.368110 13 6 0 -0.961207 -0.669632 1.470521 14 1 0 -0.901077 -1.278411 2.368098 15 8 0 2.209343 -0.000011 0.115841 16 6 0 1.484030 -1.148746 -0.178758 17 8 0 1.927725 -2.240910 0.032060 18 6 0 1.484031 1.148735 -0.178719 19 8 0 1.927749 2.240892 0.032084 20 6 0 0.132200 -0.769661 -0.763882 21 1 0 0.068175 -1.197352 -1.770794 22 6 0 0.132206 0.769672 -0.763869 23 1 0 0.068194 1.197380 -1.770775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555232 0.000000 3 C 2.541151 2.594625 0.000000 4 C 1.556564 2.541150 1.555232 0.000000 5 H 1.096815 2.181868 3.291910 2.201858 0.000000 6 H 1.094185 2.173660 3.284010 2.198342 1.760677 7 H 2.201858 3.291907 2.181868 1.096815 2.341809 8 H 2.198341 3.284011 2.173659 1.094185 2.927360 9 H 3.506709 3.686699 1.092654 2.204382 4.195852 10 H 2.204381 1.092654 3.686699 3.506708 2.532848 11 C 2.873344 2.400967 1.513199 2.484244 3.868139 12 H 3.879746 3.437529 2.276543 3.327552 4.907077 13 C 2.484244 1.513199 2.400967 2.873346 3.438926 14 H 3.327551 2.276543 3.437529 3.879748 4.253451 15 O 4.683055 3.514070 3.514077 4.683057 5.071886 16 C 3.878407 2.559702 3.537401 4.314884 4.152490 17 O 4.567585 3.130469 4.629090 5.276273 4.763500 18 C 4.314881 3.537389 2.559698 3.878405 4.756415 19 O 5.276281 4.629090 3.130482 4.567597 5.760780 20 C 2.494254 1.559582 2.535012 2.935534 2.713053 21 H 2.731508 2.182473 3.313095 3.344946 2.489594 22 C 2.935540 2.535013 1.559582 2.494256 3.311422 23 H 3.344962 3.313102 2.182474 2.731517 3.436013 6 7 8 9 10 6 H 0.000000 7 H 2.927362 0.000000 8 H 2.335570 1.760677 0.000000 9 H 4.181350 2.532851 2.514691 0.000000 10 H 2.514692 4.195848 4.181352 4.778284 0.000000 11 C 3.281460 3.438926 2.764068 2.181145 3.340172 12 H 4.143444 4.253453 3.346126 2.501539 4.298238 13 C 2.764066 3.868139 3.281465 3.340172 2.181146 14 H 3.346124 4.907078 4.143450 4.298238 2.501539 15 O 5.557569 5.071886 5.557573 4.025404 4.025392 16 C 4.708045 4.756409 5.247060 4.351363 2.820689 17 O 5.260767 5.760769 6.176024 5.495205 2.963423 18 C 5.247052 4.152495 4.708041 2.820689 4.351350 19 O 6.176030 4.763513 5.260781 2.963442 5.495201 20 C 3.454410 3.311412 3.940578 3.482723 2.184947 21 H 3.717793 3.435990 4.406246 4.205277 2.498337 22 C 3.940582 2.713054 3.454411 2.184947 3.482723 23 H 4.406261 2.489604 3.717799 2.498333 4.205284 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 C 1.339258 2.145716 0.000000 14 H 2.145716 2.556807 1.086219 0.000000 15 O 3.512261 4.047437 3.512255 4.047429 0.000000 16 C 3.464939 4.250446 2.988119 3.491708 1.390130 17 O 4.345841 5.083775 3.589430 3.792835 2.260079 18 C 2.988101 3.491688 3.464915 4.250418 1.390130 19 O 3.589438 3.792845 4.345839 5.083769 2.260079 20 C 2.873964 3.882213 2.489599 3.337033 2.383443 21 H 3.879613 4.919279 3.441546 4.251641 3.094773 22 C 2.489596 3.337030 2.873960 3.882208 2.383443 23 H 3.441545 4.251637 3.879613 4.919278 3.094767 16 17 18 19 20 16 C 0.000000 17 O 1.197552 0.000000 18 C 2.297481 3.425052 0.000000 19 O 3.425053 4.481802 1.197552 0.000000 20 C 1.521026 2.453978 2.418700 3.594578 0.000000 21 H 2.131100 2.792350 3.169144 4.304638 1.095852 22 C 2.418700 3.594578 1.521026 2.453978 1.539333 23 H 3.169135 4.304637 2.131104 2.792340 2.210696 21 22 23 21 H 0.000000 22 C 2.210697 0.000000 23 H 2.394731 1.095852 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 2.360538 0.778285 -0.581991 2 6 0 1.060981 1.297311 0.096618 3 6 0 1.060985 -1.297314 0.096610 4 6 0 2.360538 -0.778279 -0.581999 5 1 0 2.421663 1.170912 -1.604298 6 1 0 3.226575 1.167786 -0.038383 7 1 0 2.421661 -1.170897 -1.604309 8 1 0 3.226577 -1.167784 -0.038396 9 1 0 1.034872 -2.389144 0.130056 10 1 0 1.034864 2.389141 0.130069 11 6 0 0.964649 -0.669635 1.470112 12 1 0 0.903799 -1.278412 2.367642 13 6 0 0.964645 0.669623 1.470116 14 1 0 0.903792 1.278395 2.367649 15 8 0 -2.204814 0.000003 0.112884 16 6 0 -1.479267 1.148742 -0.181124 17 8 0 -1.923135 2.240903 0.029345 18 6 0 -1.479262 -1.148739 -0.181102 19 8 0 -1.923146 -2.240899 0.029337 20 6 0 -0.126966 0.769665 -0.765164 21 1 0 -0.062134 1.197364 -1.772022 22 6 0 -0.126968 -0.769667 -0.765163 23 1 0 -0.062146 -1.197368 -1.772020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842555 0.8936032 0.6624644 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 830.2374542598 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= 8.44D-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 -0.000001 0.000007 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758310013 A.U. after 8 cycles NFock= 8 Conv=0.72D-09 -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 0.000002500 -0.000003485 0.000001564 2 6 -0.000000088 0.000000345 0.000003122 3 6 -0.000000685 -0.000000759 0.000002776 4 6 0.000002235 0.000003738 0.000001826 5 1 -0.000001196 -0.000000508 0.000000875 6 1 0.000000502 -0.000000424 0.000001497 7 1 -0.000001148 0.000000499 0.000000869 8 1 0.000000402 0.000000458 0.000001400 9 1 0.000000690 0.000001006 0.000000055 10 1 0.000000749 -0.000000974 0.000000106 11 6 0.000000879 0.000000598 0.000000129 12 1 0.000001291 0.000000173 -0.000000419 13 6 0.000000670 -0.000000711 0.000000106 14 1 0.000001324 -0.000000184 -0.000000460 15 8 -0.000008402 -0.000000041 -0.000000594 16 6 -0.000006856 0.000034305 0.000001743 17 8 0.000011137 -0.000024115 -0.000000665 18 6 -0.000002789 -0.000033956 -0.000007526 19 8 0.000009583 0.000023910 0.000002789 20 6 -0.000004283 0.000004842 -0.000006552 21 1 -0.000000742 -0.000001233 0.000000408 22 6 -0.000005843 -0.000004986 -0.000003804 23 1 0.000000071 0.000001502 0.000000754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034305 RMS 0.000007743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026257 RMS 0.000003236 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.74D-08 DEPred=-1.20D-08 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.28D-03 DXMaxT set to 2.30D-01 ITU= 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00353 0.00565 0.00688 0.01034 0.01231 Eigenvalues --- 0.01702 0.01954 0.01958 0.02796 0.03083 Eigenvalues --- 0.03670 0.03790 0.04193 0.04428 0.04519 Eigenvalues --- 0.04832 0.04928 0.04944 0.05055 0.05364 Eigenvalues --- 0.05709 0.06495 0.07475 0.07757 0.07875 Eigenvalues --- 0.08145 0.08236 0.08867 0.10060 0.10484 Eigenvalues --- 0.12158 0.15912 0.16000 0.16266 0.18645 Eigenvalues --- 0.21197 0.22823 0.24047 0.25000 0.25243 Eigenvalues --- 0.25508 0.26081 0.26094 0.28103 0.29541 Eigenvalues --- 0.29604 0.30507 0.32411 0.35289 0.35363 Eigenvalues --- 0.35501 0.35577 0.35595 0.35807 0.35814 Eigenvalues --- 0.35837 0.36612 0.36860 0.42953 0.51947 Eigenvalues --- 0.56278 1.08639 1.18445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.26363 -0.21926 -0.07018 0.02600 -0.00019 Iteration 1 RMS(Cart)= 0.00003766 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93896 0.00000 -0.00001 0.00000 -0.00001 2.93895 R2 2.94148 0.00000 0.00000 0.00002 0.00002 2.94150 R3 2.07268 0.00000 0.00001 0.00000 0.00000 2.07268 R4 2.06771 0.00000 0.00001 -0.00001 0.00000 2.06771 R5 2.06482 0.00000 0.00001 0.00000 0.00001 2.06482 R6 2.85953 0.00000 -0.00001 0.00001 -0.00001 2.85952 R7 2.94718 0.00000 0.00002 0.00000 0.00002 2.94720 R8 2.93896 0.00000 -0.00001 0.00000 -0.00001 2.93895 R9 2.06482 0.00000 0.00001 0.00000 0.00001 2.06482 R10 2.85953 0.00000 -0.00001 0.00001 -0.00001 2.85952 R11 2.94718 0.00000 0.00002 0.00001 0.00002 2.94721 R12 2.07268 0.00000 0.00001 0.00000 0.00000 2.07268 R13 2.06771 0.00000 0.00001 -0.00001 0.00000 2.06771 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.53083 0.00000 0.00000 0.00000 0.00000 2.53083 R16 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R17 2.62696 -0.00001 0.00001 -0.00003 -0.00002 2.62694 R18 2.62696 -0.00001 0.00001 -0.00003 -0.00002 2.62694 R19 2.26305 0.00003 0.00002 0.00001 0.00002 2.26307 R20 2.87432 0.00000 0.00001 0.00000 0.00002 2.87434 R21 2.26305 0.00003 0.00002 0.00001 0.00002 2.26307 R22 2.87432 0.00000 0.00001 0.00000 0.00002 2.87434 R23 2.07086 0.00000 0.00000 -0.00001 0.00000 2.07086 R24 2.90892 -0.00001 -0.00002 -0.00001 -0.00003 2.90889 R25 2.07086 0.00000 0.00000 -0.00001 0.00000 2.07086 A1 1.91106 0.00000 0.00000 0.00000 0.00000 1.91106 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.90265 0.00000 0.00000 0.00000 0.00000 1.90265 A4 1.93688 0.00000 0.00000 0.00001 0.00000 1.93689 A5 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A6 1.86662 0.00000 0.00000 -0.00001 0.00000 1.86662 A7 1.94637 0.00000 0.00001 0.00000 0.00001 1.94638 A8 1.88685 0.00000 0.00001 -0.00001 0.00001 1.88686 A9 1.85716 0.00000 -0.00001 0.00000 -0.00001 1.85715 A10 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A11 1.91429 0.00000 -0.00001 0.00000 -0.00001 1.91428 A12 1.88886 0.00000 0.00000 0.00000 0.00000 1.88886 A13 1.94637 0.00000 0.00001 0.00000 0.00001 1.94638 A14 1.88685 0.00000 0.00001 -0.00001 0.00000 1.88686 A15 1.85716 0.00000 -0.00001 -0.00001 -0.00002 1.85715 A16 1.96620 0.00000 0.00000 0.00000 0.00000 1.96621 A17 1.91429 0.00000 -0.00001 0.00000 -0.00001 1.91428 A18 1.88885 0.00000 0.00000 0.00001 0.00001 1.88887 A19 1.91106 0.00000 0.00000 0.00000 0.00000 1.91105 A20 1.93689 0.00000 0.00000 0.00000 0.00000 1.93689 A21 1.93475 0.00000 0.00000 0.00000 0.00000 1.93476 A22 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A23 1.90265 0.00000 0.00000 0.00000 0.00001 1.90265 A24 1.86662 0.00000 0.00000 -0.00001 0.00000 1.86662 A25 2.11893 0.00000 0.00000 0.00000 0.00000 2.11893 A26 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A27 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A28 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A29 2.11893 0.00000 0.00000 0.00000 0.00000 2.11893 A30 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A31 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A32 2.12118 0.00000 0.00000 0.00000 0.00000 2.12117 A33 1.91696 0.00000 -0.00001 0.00001 0.00001 1.91697 A34 2.24504 0.00000 0.00001 -0.00001 -0.00001 2.24503 A35 2.12118 0.00000 0.00000 0.00000 0.00000 2.12117 A36 1.91696 0.00000 -0.00001 0.00001 0.00001 1.91697 A37 2.24504 0.00000 0.00001 -0.00001 -0.00001 2.24503 A38 1.96137 0.00000 -0.00003 -0.00002 -0.00005 1.96132 A39 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A40 1.91593 0.00000 0.00000 0.00000 0.00000 1.91594 A41 1.88402 0.00000 0.00000 0.00001 0.00001 1.88403 A42 1.82267 0.00000 0.00001 -0.00001 0.00000 1.82267 A43 1.97174 0.00000 0.00003 0.00001 0.00004 1.97178 A44 1.96136 0.00000 -0.00003 0.00001 -0.00003 1.96134 A45 1.91593 0.00000 0.00000 0.00000 0.00000 1.91594 A46 1.90773 0.00000 0.00000 0.00000 -0.00001 1.90772 A47 1.82267 0.00000 0.00001 -0.00001 0.00000 1.82267 A48 1.88402 0.00000 0.00000 -0.00001 -0.00001 1.88402 A49 1.97174 0.00000 0.00003 0.00001 0.00004 1.97178 D1 3.12432 0.00000 0.00001 -0.00001 0.00000 3.12432 D2 0.95362 0.00000 0.00000 -0.00001 -0.00001 0.95360 D3 -1.07198 0.00000 -0.00001 -0.00001 -0.00001 -1.07199 D4 -1.03158 0.00000 0.00000 0.00000 0.00001 -1.03158 D5 3.08090 0.00000 -0.00001 0.00000 -0.00001 3.08089 D6 1.05531 0.00000 -0.00001 0.00000 -0.00001 1.05530 D7 1.00501 0.00000 0.00001 -0.00001 0.00000 1.00502 D8 -1.16569 0.00000 0.00000 -0.00001 -0.00001 -1.16570 D9 3.09190 0.00000 -0.00001 0.00000 -0.00001 3.09189 D10 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D11 2.11175 0.00000 0.00000 0.00002 0.00001 2.11176 D12 -2.09982 0.00000 0.00000 0.00001 0.00001 -2.09981 D13 -2.11176 0.00000 0.00000 0.00001 0.00001 -2.11175 D14 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D15 2.07161 0.00000 0.00000 0.00001 0.00001 2.07161 D16 2.09982 0.00000 0.00000 0.00002 0.00002 2.09983 D17 -2.07161 0.00000 0.00000 0.00002 0.00001 -2.07160 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 -1.00633 0.00000 0.00001 -0.00001 0.00000 -1.00633 D20 2.13301 0.00000 0.00002 -0.00001 0.00001 2.13302 D21 3.11808 0.00000 -0.00001 -0.00001 -0.00002 3.11805 D22 -0.02578 0.00000 0.00000 -0.00001 -0.00001 -0.02579 D23 0.99852 0.00000 0.00000 -0.00001 -0.00001 0.99851 D24 -2.14533 0.00000 0.00001 -0.00001 0.00000 -2.14533 D25 3.09540 0.00000 0.00000 -0.00005 -0.00005 3.09536 D26 -1.09651 0.00000 -0.00002 -0.00004 -0.00006 -1.09657 D27 1.07519 0.00000 0.00001 -0.00003 -0.00001 1.07518 D28 -1.08015 0.00000 0.00000 -0.00004 -0.00005 -1.08019 D29 1.01112 0.00000 -0.00002 -0.00004 -0.00006 1.01106 D30 -3.10035 0.00000 0.00001 -0.00002 -0.00002 -3.10037 D31 1.07115 0.00000 -0.00001 -0.00004 -0.00005 1.07110 D32 -3.12076 0.00000 -0.00003 -0.00004 -0.00006 -3.12082 D33 -0.94906 0.00000 0.00000 -0.00002 -0.00002 -0.94907 D34 -3.12431 0.00000 -0.00001 -0.00001 -0.00002 -3.12434 D35 1.03159 0.00000 0.00000 -0.00002 -0.00002 1.03157 D36 -1.00501 0.00000 -0.00001 -0.00001 -0.00002 -1.00503 D37 -0.95361 0.00000 0.00001 -0.00001 -0.00001 -0.95362 D38 -3.08090 0.00000 0.00001 -0.00002 -0.00001 -3.08090 D39 1.16569 0.00000 0.00001 -0.00001 0.00000 1.16569 D40 1.07198 0.00000 0.00001 -0.00001 0.00000 1.07198 D41 -1.05530 0.00000 0.00001 -0.00001 0.00000 -1.05530 D42 -3.09190 0.00000 0.00001 -0.00001 0.00000 -3.09190 D43 -2.13301 0.00000 -0.00002 0.00001 -0.00001 -2.13301 D44 1.00633 0.00000 -0.00001 0.00000 -0.00001 1.00632 D45 0.02578 0.00000 0.00000 0.00001 0.00001 0.02579 D46 -3.11807 0.00000 0.00001 0.00000 0.00001 -3.11806 D47 2.14533 0.00000 -0.00001 0.00002 0.00001 2.14534 D48 -0.99852 0.00000 0.00000 0.00000 0.00001 -0.99851 D49 -3.09539 0.00000 0.00001 -0.00002 -0.00002 -3.09540 D50 -1.07518 0.00000 -0.00001 -0.00003 -0.00003 -1.07521 D51 1.09652 0.00000 0.00002 -0.00001 0.00001 1.09654 D52 1.08016 0.00000 0.00001 -0.00002 -0.00001 1.08015 D53 3.10036 0.00000 0.00000 -0.00002 -0.00002 3.10034 D54 -1.01111 0.00000 0.00003 0.00000 0.00002 -1.01109 D55 -1.07114 0.00000 0.00001 -0.00003 -0.00001 -1.07115 D56 0.94907 0.00000 0.00000 -0.00003 -0.00003 0.94904 D57 3.12077 0.00000 0.00003 -0.00002 0.00001 3.12079 D58 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D59 -3.13926 0.00000 -0.00001 0.00001 0.00000 -3.13927 D60 3.13926 0.00000 0.00001 0.00000 0.00001 3.13927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11378 0.00000 -0.00010 -0.00020 -0.00030 -3.11408 D63 0.02338 0.00000 -0.00010 -0.00006 -0.00017 0.02321 D64 3.11384 0.00000 0.00012 -0.00004 0.00008 3.11392 D65 -0.02339 0.00000 0.00010 0.00011 0.00021 -0.02318 D66 -2.08932 0.00000 0.00008 0.00001 0.00008 -2.08924 D67 2.08887 0.00000 0.00010 0.00001 0.00011 2.08898 D68 -0.01358 0.00000 0.00006 -0.00001 0.00006 -0.01352 D69 1.04744 0.00000 0.00007 0.00016 0.00023 1.04766 D70 -1.05756 0.00000 0.00009 0.00016 0.00025 -1.05731 D71 3.12317 0.00000 0.00006 0.00015 0.00020 3.12337 D72 2.08934 0.00000 -0.00007 -0.00010 -0.00017 2.08917 D73 0.01361 0.00000 -0.00006 -0.00010 -0.00016 0.01345 D74 -2.08885 0.00000 -0.00009 -0.00011 -0.00020 -2.08905 D75 -1.04749 0.00000 -0.00008 0.00005 -0.00003 -1.04752 D76 -3.12322 0.00000 -0.00007 0.00005 -0.00002 -3.12324 D77 1.05751 0.00000 -0.00011 0.00005 -0.00006 1.05745 D78 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 D79 2.10629 0.00000 -0.00004 0.00004 0.00000 2.10630 D80 -2.13410 0.00000 -0.00001 0.00003 0.00001 -2.13409 D81 -2.10632 0.00000 0.00003 0.00006 0.00009 -2.10623 D82 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00004 D83 2.04278 0.00000 0.00002 0.00005 0.00007 2.04285 D84 2.13408 0.00000 0.00001 0.00005 0.00006 2.13414 D85 -2.04280 0.00000 -0.00002 0.00005 0.00003 -2.04278 D86 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000026 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000311 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-2.863468D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355449 -0.778272 -0.582712 2 6 0 -1.056450 -1.297313 0.096939 3 6 0 -1.056432 1.297312 0.096958 4 6 0 -2.355443 0.778302 -0.582692 5 1 0 -2.415751 -1.170884 -1.605075 6 1 0 -3.221930 -1.167778 -0.039813 7 1 0 -2.415750 1.170939 -1.605044 8 1 0 -3.221916 1.167803 -0.039776 9 1 0 -1.030319 2.389144 0.130429 10 1 0 -1.030354 -2.389145 0.130395 11 6 0 -0.961193 0.669618 1.470525 12 1 0 -0.901046 1.278388 2.368108 13 6 0 -0.961210 -0.669642 1.470516 14 1 0 -0.901074 -1.278425 2.368090 15 8 0 2.209262 0.000004 0.116006 16 6 0 1.484006 -1.148728 -0.178688 17 8 0 1.927772 -2.240902 0.031996 18 6 0 1.484028 1.148731 -0.178758 19 8 0 1.927749 2.240907 0.032015 20 6 0 0.132195 -0.769662 -0.763897 21 1 0 0.068198 -1.197402 -1.770788 22 6 0 0.132194 0.769655 -0.763903 23 1 0 0.068168 1.197388 -1.770796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555226 0.000000 3 C 2.541150 2.594625 0.000000 4 C 1.556574 2.541153 1.555225 0.000000 5 H 1.096816 2.181865 3.291907 2.201870 0.000000 6 H 1.094186 2.173657 3.284015 2.198351 1.760676 7 H 2.201869 3.291916 2.181863 1.096816 2.341823 8 H 2.198352 3.284011 2.173658 1.094186 2.927374 9 H 3.506717 3.686701 1.092657 2.204383 4.195854 10 H 2.204385 1.092657 3.686701 3.506719 2.532853 11 C 2.873346 2.400965 1.513194 2.484239 3.868139 12 H 3.879752 3.437527 2.276538 3.327548 4.907081 13 C 2.484240 1.513194 2.400966 2.873341 3.438923 14 H 3.327550 2.276538 3.437528 3.879746 4.253452 15 O 4.683002 3.514010 3.513990 4.682997 5.071867 16 C 3.878387 2.559680 3.537360 4.314862 4.152490 17 O 4.567618 3.130520 4.629109 5.276302 4.763521 18 C 4.314870 3.537396 2.559694 3.878391 4.756393 19 O 5.276279 4.629110 3.130483 4.567583 5.760761 20 C 2.494249 1.559594 2.535012 2.935536 2.713041 21 H 2.731530 2.182480 3.313135 3.344999 2.489611 22 C 2.935519 2.535011 1.559594 2.494243 3.311386 23 H 3.344950 3.313115 2.182479 2.731504 3.435990 6 7 8 9 10 6 H 0.000000 7 H 2.927367 0.000000 8 H 2.335581 1.760676 0.000000 9 H 4.181367 2.532846 2.514705 0.000000 10 H 2.514700 4.195864 4.181362 4.778289 0.000000 11 C 3.281475 3.438922 2.764067 2.181147 3.340175 12 H 4.143466 4.253447 3.346128 2.501539 4.298241 13 C 2.764071 3.868139 3.281460 3.340176 2.181146 14 H 3.346134 4.907079 4.143448 4.298243 2.501538 15 O 5.557503 5.071867 5.557492 4.025305 4.025338 16 C 4.708023 4.756410 5.247029 4.351312 2.820669 17 O 5.260815 5.760794 6.176059 5.495208 2.963472 18 C 5.247053 4.152476 4.708035 2.820667 4.351352 19 O 6.176041 4.763484 5.260775 2.963415 5.495219 20 C 3.454410 3.311418 3.940582 3.482716 2.184950 21 H 3.717807 3.436060 4.406296 4.205315 2.498312 22 C 3.940571 2.713036 3.454408 2.184951 3.482715 23 H 4.406252 2.489582 3.717790 2.498322 4.205294 11 12 13 14 15 11 C 0.000000 12 H 1.086220 0.000000 13 C 1.339260 2.145719 0.000000 14 H 2.145719 2.556813 1.086220 0.000000 15 O 3.512107 4.047251 3.512124 4.047278 0.000000 16 C 3.464865 4.250357 2.988056 3.491634 1.390117 17 O 4.345873 5.083800 3.589486 3.792897 2.260078 18 C 2.988108 3.491692 3.464935 4.250440 1.390117 19 O 3.589463 3.792869 4.345879 5.083816 2.260078 20 C 2.873964 3.882209 2.489606 3.337039 2.383447 21 H 3.879629 4.919292 3.441549 4.251631 3.094823 22 C 2.489613 3.337048 2.873976 3.882223 2.383446 23 H 3.441553 4.251643 3.879629 4.919295 3.094840 16 17 18 19 20 16 C 0.000000 17 O 1.197564 0.000000 18 C 2.297459 3.425046 0.000000 19 O 3.425044 4.481809 1.197564 0.000000 20 C 1.521036 2.453994 2.418692 3.594581 0.000000 21 H 2.131118 2.792300 3.169145 4.304649 1.095850 22 C 2.418691 3.594581 1.521036 2.453994 1.539317 23 H 3.169173 4.304651 2.131106 2.792329 2.210708 21 22 23 21 H 0.000000 22 C 2.210707 0.000000 23 H 2.394790 1.095850 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 2.360536 0.778278 -0.581989 2 6 0 1.060986 1.297317 0.096609 3 6 0 1.060974 -1.297308 0.096632 4 6 0 2.360534 -0.778296 -0.581966 5 1 0 2.421665 1.170888 -1.604304 6 1 0 3.226576 1.167787 -0.038389 7 1 0 2.421669 -1.170935 -1.604269 8 1 0 3.226568 -1.167794 -0.038348 9 1 0 1.034836 -2.389140 0.130084 10 1 0 1.034860 2.389149 0.130042 11 6 0 0.964621 -0.669612 1.470121 12 1 0 0.903749 -1.278380 2.367656 13 6 0 0.964635 0.669648 1.470109 14 1 0 0.903771 1.278433 2.367633 15 8 0 -2.204738 -0.000007 0.113033 16 6 0 -1.479246 1.148725 -0.181075 17 8 0 -1.923185 2.240899 0.029248 18 6 0 -1.479263 -1.148734 -0.181141 19 8 0 -1.923152 -2.240910 0.029274 20 6 0 -0.126961 0.769661 -0.765188 21 1 0 -0.062149 1.197400 -1.772028 22 6 0 -0.126956 -0.769655 -0.765192 23 1 0 -0.062114 -1.197390 -1.772032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842524 0.8936087 0.6624681 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 830.2381484543 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= 8.44D-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 0.000003 0.000002 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758310015 A.U. after 8 cycles NFock= 8 Conv=0.46D-09 -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 -0.000001738 -0.000000708 0.000000955 2 6 0.000001616 0.000000115 -0.000001548 3 6 0.000003391 0.000001113 -0.000000529 4 6 -0.000000953 -0.000000039 0.000000182 5 1 -0.000000893 0.000000367 0.000001536 6 1 0.000000729 0.000000271 0.000001219 7 1 -0.000001034 -0.000000343 0.000001555 8 1 0.000001027 -0.000000371 0.000001505 9 1 0.000000062 -0.000000894 0.000000309 10 1 -0.000000111 0.000000798 0.000000160 11 6 0.000000779 -0.000002016 0.000001401 12 1 0.000001258 -0.000000193 -0.000000532 13 6 0.000001397 0.000002351 0.000001468 14 1 0.000001160 0.000000223 -0.000000406 15 8 -0.000002845 0.000000109 -0.000002730 16 6 0.000003308 0.000010418 -0.000016338 17 8 -0.000000517 -0.000005071 0.000004072 18 6 -0.000008741 -0.000011421 0.000011103 19 8 0.000004084 0.000005662 -0.000006152 20 6 -0.000002557 -0.000004260 0.000005439 21 1 0.000000466 -0.000000100 0.000000524 22 6 0.000002050 0.000004687 -0.000002689 23 1 -0.000001937 -0.000000699 -0.000000503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016338 RMS 0.000003828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005849 RMS 0.000001234 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.26D-09 DEPred=-2.86D-09 R= 7.89D-01 Trust test= 7.89D-01 RLast= 7.10D-04 DXMaxT set to 2.30D-01 ITU= 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00356 0.00436 0.00577 0.01229 0.01681 Eigenvalues --- 0.01781 0.01954 0.01960 0.02778 0.03281 Eigenvalues --- 0.03715 0.03782 0.04384 0.04497 0.04528 Eigenvalues --- 0.04848 0.04928 0.04997 0.05036 0.05328 Eigenvalues --- 0.05745 0.06490 0.07551 0.07758 0.07880 Eigenvalues --- 0.08229 0.08267 0.08836 0.10148 0.10490 Eigenvalues --- 0.12172 0.15861 0.16000 0.16295 0.18691 Eigenvalues --- 0.20974 0.22698 0.24075 0.25000 0.25099 Eigenvalues --- 0.25503 0.26081 0.26181 0.28108 0.29346 Eigenvalues --- 0.29604 0.30583 0.33081 0.35289 0.35374 Eigenvalues --- 0.35507 0.35583 0.35595 0.35807 0.35811 Eigenvalues --- 0.36213 0.36612 0.37022 0.41239 0.51947 Eigenvalues --- 0.55972 0.98283 1.18446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.47750 0.76772 -0.24051 -0.02288 0.01817 Iteration 1 RMS(Cart)= 0.00001655 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 2.93895 0.00000 0.00000 0.00000 0.00000 2.93895 R2 2.94150 0.00000 -0.00001 0.00002 0.00000 2.94150 R3 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R4 2.06771 0.00000 0.00001 -0.00001 0.00000 2.06771 R5 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R6 2.85952 0.00000 -0.00001 0.00001 0.00000 2.85952 R7 2.94720 0.00000 0.00000 0.00000 0.00000 2.94720 R8 2.93895 0.00000 0.00000 0.00000 0.00000 2.93895 R9 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R10 2.85952 0.00000 -0.00001 0.00001 0.00000 2.85952 R11 2.94721 0.00000 0.00000 0.00000 0.00000 2.94720 R12 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R13 2.06771 0.00000 0.00001 -0.00001 0.00000 2.06771 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.53083 0.00000 0.00000 0.00000 0.00000 2.53083 R16 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R17 2.62694 0.00000 0.00002 -0.00003 -0.00001 2.62693 R18 2.62694 0.00000 0.00002 -0.00003 -0.00001 2.62693 R19 2.26307 0.00001 0.00000 0.00000 0.00001 2.26308 R20 2.87434 0.00000 0.00000 0.00000 0.00000 2.87434 R21 2.26307 0.00001 0.00000 0.00000 0.00001 2.26308 R22 2.87434 0.00000 0.00000 0.00000 0.00000 2.87434 R23 2.07086 0.00000 0.00000 -0.00001 0.00000 2.07086 R24 2.90889 0.00000 0.00000 0.00000 0.00000 2.90889 R25 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A1 1.91106 0.00000 0.00000 0.00000 0.00000 1.91105 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.90265 0.00000 0.00001 -0.00001 0.00000 1.90265 A4 1.93689 0.00000 -0.00001 0.00001 0.00000 1.93689 A5 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A6 1.86662 0.00000 0.00000 0.00000 0.00000 1.86662 A7 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A8 1.88686 0.00000 0.00000 -0.00001 0.00000 1.88686 A9 1.85715 0.00000 0.00000 -0.00001 -0.00001 1.85715 A10 1.96621 0.00000 0.00000 0.00001 0.00000 1.96621 A11 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A12 1.88886 0.00000 0.00000 0.00000 0.00001 1.88887 A13 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A14 1.88686 0.00000 0.00000 -0.00001 0.00000 1.88686 A15 1.85715 0.00000 0.00001 -0.00001 0.00000 1.85715 A16 1.96621 0.00000 -0.00001 0.00000 0.00000 1.96621 A17 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A18 1.88887 0.00000 0.00000 0.00000 0.00000 1.88886 A19 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A20 1.93689 0.00000 0.00000 0.00001 0.00000 1.93689 A21 1.93476 0.00000 0.00000 0.00000 0.00000 1.93475 A22 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A23 1.90265 0.00000 0.00000 -0.00001 0.00000 1.90265 A24 1.86662 0.00000 0.00000 0.00000 0.00000 1.86662 A25 2.11893 0.00000 0.00000 -0.00001 0.00000 2.11892 A26 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A27 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A28 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A29 2.11893 0.00000 0.00000 -0.00001 0.00000 2.11892 A30 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A31 1.94521 0.00000 0.00000 0.00000 0.00000 1.94521 A32 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A33 1.91697 0.00000 -0.00001 0.00001 0.00000 1.91697 A34 2.24503 0.00000 0.00001 -0.00001 0.00000 2.24503 A35 2.12117 0.00000 0.00000 0.00000 0.00000 2.12117 A36 1.91697 0.00000 0.00000 0.00001 0.00000 1.91697 A37 2.24503 0.00000 0.00001 -0.00001 0.00000 2.24503 A38 1.96132 0.00000 0.00000 0.00000 0.00001 1.96133 A39 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A40 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A41 1.88403 0.00000 -0.00001 0.00000 -0.00001 1.88402 A42 1.82267 0.00000 0.00001 -0.00001 0.00000 1.82267 A43 1.97178 0.00000 0.00000 0.00001 0.00000 1.97178 A44 1.96134 0.00000 -0.00001 0.00000 -0.00001 1.96133 A45 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A46 1.90772 0.00000 0.00000 0.00000 0.00000 1.90772 A47 1.82267 0.00000 0.00000 -0.00001 0.00000 1.82267 A48 1.88402 0.00000 0.00000 0.00000 0.00001 1.88402 A49 1.97178 0.00000 0.00000 0.00001 0.00000 1.97178 D1 3.12432 0.00000 0.00000 0.00000 0.00001 3.12433 D2 0.95360 0.00000 0.00001 0.00000 0.00001 0.95361 D3 -1.07199 0.00000 0.00000 0.00000 0.00001 -1.07199 D4 -1.03158 0.00000 0.00000 0.00001 0.00001 -1.03157 D5 3.08089 0.00000 0.00000 0.00001 0.00001 3.08090 D6 1.05530 0.00000 -0.00001 0.00001 0.00000 1.05530 D7 1.00502 0.00000 0.00000 0.00000 0.00001 1.00503 D8 -1.16570 0.00000 0.00001 0.00000 0.00001 -1.16569 D9 3.09189 0.00000 0.00000 0.00000 0.00000 3.09190 D10 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D11 2.11176 0.00000 -0.00001 0.00000 -0.00001 2.11175 D12 -2.09981 0.00000 -0.00001 0.00000 -0.00001 -2.09982 D13 -2.11175 0.00000 0.00000 -0.00001 -0.00001 -2.11176 D14 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D15 2.07161 0.00000 -0.00001 0.00000 -0.00001 2.07160 D16 2.09983 0.00000 0.00000 -0.00001 -0.00001 2.09982 D17 -2.07160 0.00000 -0.00001 0.00000 -0.00001 -2.07161 D18 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D19 -1.00633 0.00000 0.00000 0.00000 0.00000 -1.00633 D20 2.13302 0.00000 0.00000 -0.00001 -0.00001 2.13301 D21 3.11805 0.00000 0.00000 0.00000 0.00000 3.11806 D22 -0.02579 0.00000 0.00000 -0.00001 -0.00001 -0.02579 D23 0.99851 0.00000 0.00001 -0.00001 0.00000 0.99851 D24 -2.14533 0.00000 0.00001 -0.00002 -0.00001 -2.14534 D25 3.09536 0.00000 0.00002 0.00000 0.00002 3.09538 D26 -1.09657 0.00000 0.00002 0.00000 0.00001 -1.09656 D27 1.07518 0.00000 0.00002 0.00001 0.00002 1.07520 D28 -1.08019 0.00000 0.00002 0.00000 0.00002 -1.08017 D29 1.01106 0.00000 0.00002 -0.00001 0.00001 1.01107 D30 -3.10037 0.00000 0.00002 0.00000 0.00002 -3.10035 D31 1.07110 0.00000 0.00002 0.00001 0.00003 1.07113 D32 -3.12082 0.00000 0.00001 0.00001 0.00002 -3.12081 D33 -0.94907 0.00000 0.00001 0.00001 0.00002 -0.94905 D34 -3.12434 0.00000 0.00001 0.00000 0.00001 -3.12433 D35 1.03157 0.00000 0.00001 -0.00001 0.00000 1.03157 D36 -1.00503 0.00000 0.00001 0.00000 0.00001 -1.00502 D37 -0.95362 0.00000 0.00001 0.00000 0.00001 -0.95361 D38 -3.08090 0.00000 0.00001 0.00000 0.00001 -3.08090 D39 1.16569 0.00000 0.00000 0.00000 0.00001 1.16569 D40 1.07198 0.00000 0.00001 0.00000 0.00001 1.07199 D41 -1.05530 0.00000 0.00001 -0.00001 0.00000 -1.05530 D42 -3.09190 0.00000 0.00000 0.00000 0.00000 -3.09189 D43 -2.13301 0.00000 -0.00001 0.00001 0.00000 -2.13301 D44 1.00632 0.00000 0.00000 0.00000 0.00001 1.00633 D45 0.02579 0.00000 -0.00001 0.00001 0.00000 0.02579 D46 -3.11806 0.00000 0.00001 0.00000 0.00001 -3.11806 D47 2.14534 0.00000 -0.00001 0.00002 0.00000 2.14534 D48 -0.99851 0.00000 0.00000 0.00001 0.00001 -0.99851 D49 -3.09540 0.00000 0.00001 0.00002 0.00003 -3.09537 D50 -1.07521 0.00000 0.00001 0.00001 0.00002 -1.07519 D51 1.09654 0.00000 0.00001 0.00002 0.00003 1.09657 D52 1.08015 0.00000 0.00001 0.00002 0.00003 1.08018 D53 3.10034 0.00000 0.00001 0.00001 0.00002 3.10036 D54 -1.01109 0.00000 0.00001 0.00002 0.00003 -1.01107 D55 -1.07115 0.00000 0.00002 0.00001 0.00003 -1.07112 D56 0.94904 0.00000 0.00002 0.00000 0.00002 0.94906 D57 3.12079 0.00000 0.00002 0.00001 0.00003 3.12082 D58 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D59 -3.13927 0.00000 -0.00001 0.00001 0.00000 -3.13927 D60 3.13927 0.00000 0.00000 -0.00001 -0.00001 3.13927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11408 0.00000 0.00009 -0.00002 0.00007 -3.11401 D63 0.02321 0.00000 0.00001 -0.00005 -0.00004 0.02316 D64 3.11392 0.00000 0.00005 0.00008 0.00012 3.11404 D65 -0.02318 0.00000 -0.00003 0.00004 0.00001 -0.02317 D66 -2.08924 0.00000 0.00002 0.00004 0.00006 -2.08918 D67 2.08898 0.00000 0.00002 0.00004 0.00006 2.08904 D68 -0.01352 0.00000 0.00002 0.00004 0.00006 -0.01346 D69 1.04766 0.00000 -0.00007 0.00000 -0.00007 1.04760 D70 -1.05731 0.00000 -0.00007 0.00001 -0.00006 -1.05737 D71 3.12337 0.00000 -0.00007 0.00000 -0.00006 3.12331 D72 2.08917 0.00000 0.00004 -0.00002 0.00002 2.08919 D73 0.01345 0.00000 0.00004 -0.00001 0.00003 0.01348 D74 -2.08905 0.00000 0.00004 -0.00002 0.00002 -2.08903 D75 -1.04752 0.00000 -0.00005 -0.00006 -0.00011 -1.04762 D76 -3.12324 0.00000 -0.00004 -0.00005 -0.00010 -3.12334 D77 1.05745 0.00000 -0.00005 -0.00006 -0.00010 1.05735 D78 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00000 D79 2.10630 0.00000 -0.00003 -0.00002 -0.00005 2.10625 D80 -2.13409 0.00000 -0.00002 -0.00002 -0.00004 -2.13413 D81 -2.10623 0.00000 -0.00003 -0.00001 -0.00004 -2.10626 D82 0.00004 0.00000 -0.00004 -0.00002 -0.00005 -0.00001 D83 2.04285 0.00000 -0.00003 -0.00002 -0.00004 2.04280 D84 2.13414 0.00000 -0.00002 0.00000 -0.00002 2.13412 D85 -2.04278 0.00000 -0.00003 -0.00001 -0.00004 -2.04281 D86 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000093 0.000060 NO RMS Displacement 0.000017 0.000040 YES Predicted change in Energy=-1.767400D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355446 -0.778280 -0.582704 2 6 0 -1.056442 -1.297310 0.096943 3 6 0 -1.056436 1.297315 0.096955 4 6 0 -2.355441 0.778296 -0.582698 5 1 0 -2.415753 -1.170901 -1.605063 6 1 0 -3.221922 -1.167784 -0.039796 7 1 0 -2.415745 1.170925 -1.605054 8 1 0 -3.221916 1.167800 -0.039789 9 1 0 -1.030328 2.389147 0.130424 10 1 0 -1.030338 -2.389143 0.130401 11 6 0 -0.961200 0.669626 1.470524 12 1 0 -0.901062 1.278399 2.368105 13 6 0 -0.961202 -0.669634 1.470518 14 1 0 -0.901066 -1.278416 2.368093 15 8 0 2.209248 -0.000009 0.116025 16 6 0 1.484011 -1.148729 -0.178735 17 8 0 1.927754 -2.240911 0.031981 18 6 0 1.484015 1.148720 -0.178709 19 8 0 1.927773 2.240896 0.032005 20 6 0 0.132189 -0.769654 -0.763907 21 1 0 0.068178 -1.197388 -1.770800 22 6 0 0.132194 0.769662 -0.763897 23 1 0 0.068191 1.197410 -1.770784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555224 0.000000 3 C 2.541153 2.594626 0.000000 4 C 1.556576 2.541152 1.555224 0.000000 5 H 1.096816 2.181864 3.291914 2.201871 0.000000 6 H 1.094186 2.173655 3.284013 2.198353 1.760675 7 H 2.201871 3.291912 2.181864 1.096816 2.341826 8 H 2.198353 3.284014 2.173655 1.094186 2.927371 9 H 3.506720 3.686702 1.092657 2.204384 4.195862 10 H 2.204384 1.092657 3.686702 3.506719 2.532849 11 C 2.873343 2.400966 1.513194 2.484238 3.868139 12 H 3.879746 3.437528 2.276537 3.327545 4.907078 13 C 2.484238 1.513195 2.400965 2.873343 3.438922 14 H 3.327545 2.276537 3.437528 3.879747 4.253446 15 O 4.682986 3.513984 3.513988 4.682987 5.071860 16 C 3.878383 2.559683 3.537374 4.314859 4.152477 17 O 4.567595 3.130499 4.629110 5.276287 4.763495 18 C 4.314858 3.537367 2.559681 3.878382 4.756397 19 O 5.276291 4.629110 3.130506 4.567601 5.760778 20 C 2.494240 1.559592 2.535010 2.935522 2.713033 21 H 2.731515 2.182479 3.313127 3.344973 2.489595 22 C 2.935525 2.535010 1.559592 2.494241 3.311401 23 H 3.344982 3.313130 2.182479 2.731519 3.436035 6 7 8 9 10 6 H 0.000000 7 H 2.927373 0.000000 8 H 2.335584 1.760675 0.000000 9 H 4.181365 2.532850 2.514701 0.000000 10 H 2.514702 4.195860 4.181366 4.778290 0.000000 11 C 3.281464 3.438922 2.764066 2.181147 3.340176 12 H 4.143451 4.253447 3.346124 2.501537 4.298242 13 C 2.764065 3.868139 3.281466 3.340175 2.181147 14 H 3.346123 4.907078 4.143454 4.298242 2.501537 15 O 5.557480 5.071861 5.557482 4.025311 4.025305 16 C 4.708022 4.756394 5.247034 4.351328 2.820663 17 O 5.260790 5.760772 6.176048 5.495214 2.963438 18 C 5.247030 4.152479 4.708020 2.820664 4.351320 19 O 6.176051 4.763502 5.260797 2.963448 5.495212 20 C 3.454403 3.311396 3.940570 3.482714 2.184948 21 H 3.717796 3.436022 4.406272 4.205306 2.498316 22 C 3.940572 2.713034 3.454403 2.184948 3.482714 23 H 4.406280 2.489600 3.717799 2.498314 4.205310 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 C 1.339260 2.145719 0.000000 14 H 2.145719 2.556814 1.086219 0.000000 15 O 3.512096 4.047249 3.512093 4.047244 0.000000 16 C 3.464900 4.250403 2.988082 3.491668 1.390112 17 O 4.345882 5.083819 3.589480 3.792893 2.260076 18 C 2.988073 3.491657 3.464887 4.250388 1.390112 19 O 3.589484 3.792898 4.345881 5.083817 2.260076 20 C 2.873971 3.882219 2.489611 3.337046 2.383445 21 H 3.879632 4.919297 3.441553 4.251639 3.094836 22 C 2.489610 3.337045 2.873969 3.882217 2.383445 23 H 3.441552 4.251637 3.879632 4.919296 3.094833 16 17 18 19 20 16 C 0.000000 17 O 1.197569 0.000000 18 C 2.297449 3.425039 0.000000 19 O 3.425040 4.481808 1.197569 0.000000 20 C 1.521036 2.453995 2.418688 3.594581 0.000000 21 H 2.131108 2.792308 3.169159 4.304648 1.095850 22 C 2.418688 3.594581 1.521036 2.453995 1.539316 23 H 3.169154 4.304648 2.131110 2.792303 2.210710 21 22 23 21 H 0.000000 22 C 2.210710 0.000000 23 H 2.394798 1.095850 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 2.360531 0.778290 -0.581976 2 6 0 1.060976 1.297312 0.096623 3 6 0 1.060978 -1.297314 0.096619 4 6 0 2.360531 -0.778287 -0.581980 5 1 0 2.421664 1.170917 -1.604283 6 1 0 3.226566 1.167792 -0.038365 7 1 0 2.421664 -1.170909 -1.604289 8 1 0 3.226568 -1.167791 -0.038372 9 1 0 1.034846 -2.389146 0.130060 10 1 0 1.034842 2.389144 0.130067 11 6 0 0.964628 -0.669633 1.470114 12 1 0 0.903766 -1.278412 2.367642 13 6 0 0.964626 0.669627 1.470116 14 1 0 0.903762 1.278402 2.367646 15 8 0 -2.204725 0.000001 0.113054 16 6 0 -1.479253 1.148725 -0.181112 17 8 0 -1.923169 2.240905 0.029252 18 6 0 -1.479250 -1.148724 -0.181100 19 8 0 -1.923175 -2.240903 0.029247 20 6 0 -0.126956 0.769658 -0.765192 21 1 0 -0.062131 1.197398 -1.772030 22 6 0 -0.126957 -0.769659 -0.765191 23 1 0 -0.062138 -1.197400 -1.772029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842528 0.8936107 0.6624695 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 830.2386748454 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= 8.44D-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 -0.000003 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758310016 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -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 -0.000001734 0.000000662 0.000000526 2 6 0.000002092 -0.000000475 -0.000000895 3 6 0.000001771 0.000000252 -0.000001073 4 6 -0.000001874 -0.000000526 0.000000667 5 1 -0.000000908 0.000000403 0.000001452 6 1 0.000000437 0.000000392 0.000001499 7 1 -0.000000882 -0.000000408 0.000001448 8 1 0.000000383 -0.000000375 0.000001446 9 1 -0.000000096 -0.000000802 0.000000255 10 1 -0.000000065 0.000000819 0.000000283 11 6 0.000001072 -0.000001686 0.000000999 12 1 0.000001322 -0.000000150 -0.000000111 13 6 0.000000961 0.000001631 0.000000990 14 1 0.000001340 0.000000142 -0.000000133 15 8 -0.000000767 -0.000000017 -0.000002373 16 6 -0.000002188 0.000002035 0.000000348 17 8 -0.000000129 0.000000292 -0.000002668 18 6 -0.000000011 -0.000001858 -0.000004617 19 8 -0.000000961 -0.000000398 -0.000000818 20 6 0.000001656 -0.000004413 0.000000913 21 1 -0.000001340 0.000000494 -0.000000354 22 6 0.000000826 0.000004339 0.000002381 23 1 -0.000000906 -0.000000350 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004617 RMS 0.000001444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002728 RMS 0.000000502 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.13D-09 DEPred=-1.77D-09 R= 6.37D-01 Trust test= 6.37D-01 RLast= 3.24D-04 DXMaxT set to 2.30D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 Eigenvalues --- 0.00363 0.00576 0.00636 0.01224 0.01696 Eigenvalues --- 0.01953 0.01960 0.02062 0.02798 0.03397 Eigenvalues --- 0.03748 0.03790 0.04408 0.04491 0.04752 Eigenvalues --- 0.04909 0.04975 0.05026 0.05128 0.05294 Eigenvalues --- 0.05825 0.06486 0.07631 0.07761 0.07883 Eigenvalues --- 0.08230 0.08514 0.08830 0.10287 0.10495 Eigenvalues --- 0.12181 0.15837 0.16000 0.16329 0.18754 Eigenvalues --- 0.20594 0.23137 0.24112 0.24534 0.25000 Eigenvalues --- 0.25566 0.26082 0.26280 0.28111 0.29604 Eigenvalues --- 0.29685 0.30731 0.33529 0.35289 0.35384 Eigenvalues --- 0.35511 0.35590 0.35595 0.35791 0.35808 Eigenvalues --- 0.36191 0.36612 0.36815 0.38885 0.51947 Eigenvalues --- 0.55670 0.98089 1.18448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86688 0.12747 -0.03832 0.03281 0.01116 Iteration 1 RMS(Cart)= 0.00000506 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 2.93895 0.00000 0.00000 0.00000 0.00000 2.93895 R2 2.94150 0.00000 0.00000 0.00000 0.00000 2.94150 R3 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R4 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R5 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R6 2.85952 0.00000 0.00000 0.00000 0.00000 2.85953 R7 2.94720 0.00000 -0.00001 0.00000 -0.00001 2.94719 R8 2.93895 0.00000 0.00000 0.00000 0.00000 2.93895 R9 2.06482 0.00000 0.00000 0.00000 0.00000 2.06482 R10 2.85952 0.00000 0.00000 0.00000 0.00000 2.85953 R11 2.94720 0.00000 -0.00001 0.00000 -0.00001 2.94719 R12 2.07268 0.00000 0.00000 0.00000 0.00000 2.07268 R13 2.06771 0.00000 0.00000 0.00000 0.00000 2.06771 R14 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R15 2.53083 0.00000 0.00000 0.00000 0.00000 2.53083 R16 2.05266 0.00000 0.00000 0.00000 0.00000 2.05266 R17 2.62693 0.00000 0.00000 0.00000 0.00000 2.62693 R18 2.62693 0.00000 0.00000 0.00000 0.00000 2.62693 R19 2.26308 0.00000 0.00000 0.00000 0.00000 2.26308 R20 2.87434 0.00000 0.00000 -0.00001 -0.00001 2.87433 R21 2.26308 0.00000 0.00000 0.00000 0.00000 2.26308 R22 2.87434 0.00000 0.00000 -0.00001 -0.00001 2.87433 R23 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R24 2.90889 0.00000 0.00000 0.00000 0.00001 2.90889 R25 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 A1 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A2 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A3 1.90265 0.00000 0.00000 0.00000 0.00000 1.90265 A4 1.93689 0.00000 0.00000 0.00000 0.00000 1.93688 A5 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A6 1.86662 0.00000 0.00000 0.00000 0.00000 1.86662 A7 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A8 1.88686 0.00000 0.00000 0.00000 0.00000 1.88685 A9 1.85715 0.00000 0.00000 0.00000 0.00000 1.85715 A10 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A11 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A12 1.88887 0.00000 0.00000 0.00000 0.00000 1.88887 A13 1.94638 0.00000 0.00000 0.00000 0.00000 1.94638 A14 1.88686 0.00000 0.00000 0.00000 0.00000 1.88685 A15 1.85715 0.00000 0.00000 0.00000 0.00000 1.85715 A16 1.96621 0.00000 0.00000 0.00000 0.00000 1.96621 A17 1.91428 0.00000 0.00000 0.00000 0.00000 1.91428 A18 1.88886 0.00000 0.00000 0.00000 0.00000 1.88887 A19 1.91105 0.00000 0.00000 0.00000 0.00000 1.91105 A20 1.93689 0.00000 0.00000 0.00000 0.00000 1.93688 A21 1.93475 0.00000 0.00000 0.00000 0.00000 1.93475 A22 1.91113 0.00000 0.00000 0.00000 0.00000 1.91113 A23 1.90265 0.00000 0.00000 0.00000 0.00000 1.90265 A24 1.86662 0.00000 0.00000 0.00000 0.00000 1.86662 A25 2.11892 0.00000 0.00000 0.00000 0.00000 2.11892 A26 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A27 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A28 1.99853 0.00000 0.00000 0.00000 0.00000 1.99853 A29 2.11892 0.00000 0.00000 0.00000 0.00000 2.11892 A30 2.16573 0.00000 0.00000 0.00000 0.00000 2.16573 A31 1.94521 0.00000 0.00000 0.00000 0.00000 1.94520 A32 2.12117 0.00000 0.00000 0.00000 0.00000 2.12118 A33 1.91697 0.00000 0.00000 0.00000 0.00000 1.91697 A34 2.24503 0.00000 0.00000 0.00000 0.00000 2.24503 A35 2.12117 0.00000 0.00000 0.00000 0.00000 2.12118 A36 1.91697 0.00000 0.00000 0.00000 0.00000 1.91697 A37 2.24503 0.00000 0.00000 0.00000 0.00000 2.24503 A38 1.96133 0.00000 0.00000 0.00000 0.00001 1.96134 A39 1.90772 0.00000 0.00000 0.00000 0.00000 1.90773 A40 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A41 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A42 1.82267 0.00000 0.00000 0.00000 0.00000 1.82267 A43 1.97178 0.00000 -0.00001 0.00000 -0.00001 1.97178 A44 1.96133 0.00000 0.00001 0.00000 0.00001 1.96134 A45 1.91594 0.00000 0.00000 0.00000 0.00000 1.91594 A46 1.90772 0.00000 0.00000 0.00000 0.00000 1.90773 A47 1.82267 0.00000 0.00000 0.00000 0.00000 1.82267 A48 1.88402 0.00000 0.00000 0.00000 0.00000 1.88402 A49 1.97178 0.00000 -0.00001 0.00000 -0.00001 1.97178 D1 3.12433 0.00000 0.00000 0.00000 0.00000 3.12433 D2 0.95361 0.00000 0.00000 0.00000 0.00000 0.95361 D3 -1.07199 0.00000 0.00000 0.00000 0.00000 -1.07199 D4 -1.03157 0.00000 0.00000 0.00000 -0.00001 -1.03157 D5 3.08090 0.00000 0.00000 0.00000 0.00000 3.08090 D6 1.05530 0.00000 0.00000 0.00000 0.00000 1.05530 D7 1.00503 0.00000 0.00000 0.00000 0.00000 1.00502 D8 -1.16569 0.00000 0.00000 0.00000 0.00000 -1.16569 D9 3.09190 0.00000 0.00000 0.00000 0.00000 3.09190 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11175 0.00000 0.00000 0.00000 0.00000 2.11176 D12 -2.09982 0.00000 0.00000 0.00000 0.00000 -2.09982 D13 -2.11176 0.00000 0.00000 0.00000 0.00000 -2.11176 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 2.07160 0.00000 0.00000 0.00000 0.00000 2.07161 D16 2.09982 0.00000 0.00000 0.00000 0.00000 2.09982 D17 -2.07161 0.00000 0.00000 0.00000 0.00000 -2.07161 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -1.00633 0.00000 0.00000 0.00000 0.00000 -1.00633 D20 2.13301 0.00000 0.00000 0.00000 -0.00001 2.13300 D21 3.11806 0.00000 0.00000 0.00000 0.00000 3.11806 D22 -0.02579 0.00000 0.00000 0.00000 0.00000 -0.02580 D23 0.99851 0.00000 0.00000 0.00000 0.00000 0.99851 D24 -2.14534 0.00000 0.00000 0.00000 -0.00001 -2.14535 D25 3.09538 0.00000 0.00000 0.00000 0.00000 3.09538 D26 -1.09656 0.00000 0.00000 0.00000 0.00000 -1.09656 D27 1.07520 0.00000 0.00000 0.00000 0.00000 1.07520 D28 -1.08017 0.00000 0.00000 0.00000 0.00000 -1.08018 D29 1.01107 0.00000 0.00000 0.00000 0.00000 1.01108 D30 -3.10035 0.00000 0.00000 0.00000 0.00000 -3.10035 D31 1.07113 0.00000 0.00000 0.00000 0.00000 1.07113 D32 -3.12081 0.00000 0.00000 0.00000 0.00000 -3.12081 D33 -0.94905 0.00000 0.00000 0.00000 0.00000 -0.94905 D34 -3.12433 0.00000 0.00000 0.00000 0.00000 -3.12433 D35 1.03157 0.00000 0.00000 0.00000 0.00000 1.03157 D36 -1.00502 0.00000 0.00000 0.00000 0.00000 -1.00502 D37 -0.95361 0.00000 0.00000 0.00000 0.00000 -0.95361 D38 -3.08090 0.00000 0.00000 0.00000 0.00000 -3.08090 D39 1.16569 0.00000 0.00000 0.00000 0.00000 1.16569 D40 1.07199 0.00000 0.00000 0.00000 0.00000 1.07199 D41 -1.05530 0.00000 0.00000 0.00000 0.00000 -1.05530 D42 -3.09189 0.00000 0.00000 0.00000 0.00000 -3.09190 D43 -2.13301 0.00000 0.00000 0.00000 0.00001 -2.13300 D44 1.00633 0.00000 0.00000 0.00000 0.00000 1.00633 D45 0.02579 0.00000 0.00000 0.00000 0.00000 0.02580 D46 -3.11806 0.00000 0.00000 0.00000 0.00000 -3.11806 D47 2.14534 0.00000 0.00000 0.00000 0.00001 2.14535 D48 -0.99851 0.00000 0.00000 0.00000 0.00000 -0.99851 D49 -3.09537 0.00000 0.00000 0.00000 0.00000 -3.09538 D50 -1.07519 0.00000 0.00000 0.00000 0.00000 -1.07520 D51 1.09657 0.00000 -0.00001 0.00000 -0.00001 1.09656 D52 1.08018 0.00000 -0.00001 0.00000 0.00000 1.08018 D53 3.10036 0.00000 0.00000 0.00000 0.00000 3.10035 D54 -1.01107 0.00000 -0.00001 0.00000 -0.00001 -1.01108 D55 -1.07112 0.00000 -0.00001 0.00000 -0.00001 -1.07113 D56 0.94906 0.00000 0.00000 0.00000 0.00000 0.94905 D57 3.12082 0.00000 -0.00001 0.00000 -0.00001 3.12081 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 -3.13927 0.00000 0.00000 0.00000 0.00001 -3.13926 D60 3.13927 0.00000 0.00000 0.00000 -0.00001 3.13926 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -3.11401 0.00000 0.00001 -0.00001 0.00000 -3.11401 D63 0.02316 0.00000 0.00003 -0.00001 0.00002 0.02319 D64 3.11404 0.00000 -0.00004 0.00001 -0.00003 3.11401 D65 -0.02317 0.00000 -0.00003 0.00001 -0.00002 -0.02319 D66 -2.08918 0.00000 -0.00003 0.00001 -0.00002 -2.08920 D67 2.08904 0.00000 -0.00003 0.00001 -0.00002 2.08901 D68 -0.01346 0.00000 -0.00002 0.00001 -0.00002 -0.01348 D69 1.04760 0.00000 -0.00001 0.00001 0.00000 1.04760 D70 -1.05737 0.00000 -0.00001 0.00001 0.00000 -1.05738 D71 3.12331 0.00000 0.00000 0.00001 0.00000 3.12331 D72 2.08919 0.00000 0.00002 -0.00001 0.00001 2.08920 D73 0.01348 0.00000 0.00001 -0.00001 0.00000 0.01348 D74 -2.08903 0.00000 0.00002 -0.00001 0.00001 -2.08901 D75 -1.04762 0.00000 0.00003 -0.00001 0.00002 -1.04760 D76 -3.12334 0.00000 0.00003 -0.00001 0.00002 -3.12331 D77 1.05735 0.00000 0.00004 -0.00001 0.00003 1.05738 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.10625 0.00000 0.00001 0.00000 0.00001 2.10626 D80 -2.13413 0.00000 0.00000 0.00000 0.00001 -2.13412 D81 -2.10626 0.00000 0.00000 0.00000 0.00000 -2.10626 D82 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D83 2.04280 0.00000 0.00000 0.00000 0.00000 2.04280 D84 2.13412 0.00000 0.00001 0.00000 0.00000 2.13412 D85 -2.04281 0.00000 0.00001 0.00000 0.00001 -2.04280 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.222830D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5566 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0927 -DE/DX = 0.0 ! ! R6 R(2,13) 1.5132 -DE/DX = 0.0 ! ! R7 R(2,20) 1.5596 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5552 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0927 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5132 -DE/DX = 0.0 ! ! R11 R(3,22) 1.5596 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0968 -DE/DX = 0.0 ! ! R13 R(4,8) 1.0942 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0862 -DE/DX = 0.0 ! ! R15 R(11,13) 1.3393 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0862 -DE/DX = 0.0 ! ! R17 R(15,16) 1.3901 -DE/DX = 0.0 ! ! R18 R(15,18) 1.3901 -DE/DX = 0.0 ! ! R19 R(16,17) 1.1976 -DE/DX = 0.0 ! ! R20 R(16,20) 1.521 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1976 -DE/DX = 0.0 ! ! R22 R(18,22) 1.521 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0958 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5393 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4953 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4998 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.0137 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.9754 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.8533 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.9492 -DE/DX = 0.0 ! ! A7 A(1,2,10) 111.5195 -DE/DX = 0.0 ! ! A8 A(1,2,13) 108.1089 -DE/DX = 0.0 ! ! A9 A(1,2,20) 106.4066 -DE/DX = 0.0 ! ! A10 A(10,2,13) 112.6555 -DE/DX = 0.0 ! ! A11 A(10,2,20) 109.6801 -DE/DX = 0.0 ! ! A12 A(13,2,20) 108.224 -DE/DX = 0.0 ! ! A13 A(4,3,9) 111.5195 -DE/DX = 0.0 ! ! A14 A(4,3,11) 108.1089 -DE/DX = 0.0 ! ! A15 A(4,3,22) 106.4067 -DE/DX = 0.0 ! ! A16 A(9,3,11) 112.6555 -DE/DX = 0.0 ! ! A17 A(9,3,22) 109.6801 -DE/DX = 0.0 ! ! A18 A(11,3,22) 108.2239 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.4953 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.9754 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.8532 -DE/DX = 0.0 ! ! A22 A(3,4,7) 109.4998 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.0137 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.9492 -DE/DX = 0.0 ! ! A25 A(3,11,12) 121.4054 -DE/DX = 0.0 ! ! A26 A(3,11,13) 114.5071 -DE/DX = 0.0 ! ! A27 A(12,11,13) 124.0873 -DE/DX = 0.0 ! ! A28 A(2,13,11) 114.5071 -DE/DX = 0.0 ! ! A29 A(2,13,14) 121.4054 -DE/DX = 0.0 ! ! A30 A(11,13,14) 124.0873 -DE/DX = 0.0 ! ! A31 A(16,15,18) 111.4521 -DE/DX = 0.0 ! ! A32 A(15,16,17) 121.5344 -DE/DX = 0.0 ! ! A33 A(15,16,20) 109.8344 -DE/DX = 0.0 ! ! A34 A(17,16,20) 128.6306 -DE/DX = 0.0 ! ! A35 A(15,18,19) 121.5344 -DE/DX = 0.0 ! ! A36 A(15,18,22) 109.8344 -DE/DX = 0.0 ! ! A37 A(19,18,22) 128.6306 -DE/DX = 0.0 ! ! A38 A(2,20,16) 112.3759 -DE/DX = 0.0 ! ! A39 A(2,20,21) 109.3045 -DE/DX = 0.0 ! ! A40 A(2,20,22) 109.7751 -DE/DX = 0.0 ! ! A41 A(16,20,21) 107.9464 -DE/DX = 0.0 ! ! A42 A(16,20,22) 104.4311 -DE/DX = 0.0 ! ! A43 A(21,20,22) 112.9749 -DE/DX = 0.0 ! ! A44 A(3,22,18) 112.3758 -DE/DX = 0.0 ! ! A45 A(3,22,20) 109.7751 -DE/DX = 0.0 ! ! A46 A(3,22,23) 109.3045 -DE/DX = 0.0 ! ! A47 A(18,22,20) 104.4311 -DE/DX = 0.0 ! ! A48 A(18,22,23) 107.9465 -DE/DX = 0.0 ! ! A49 A(20,22,23) 112.9749 -DE/DX = 0.0 ! ! D1 D(4,1,2,10) 179.0109 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 54.638 -DE/DX = 0.0 ! ! D3 D(4,1,2,20) -61.4203 -DE/DX = 0.0 ! ! D4 D(5,1,2,10) -59.1045 -DE/DX = 0.0 ! ! D5 D(5,1,2,13) 176.5226 -DE/DX = 0.0 ! ! D6 D(5,1,2,20) 60.4643 -DE/DX = 0.0 ! ! D7 D(6,1,2,10) 57.5838 -DE/DX = 0.0 ! ! D8 D(6,1,2,13) -66.7891 -DE/DX = 0.0 ! ! D9 D(6,1,2,20) 177.1526 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 120.9946 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.3111 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -120.9948 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0001 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 118.6942 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.3109 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -118.6944 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,13,11) -57.6582 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) 122.2124 -DE/DX = 0.0 ! ! D21 D(10,2,13,11) 178.6516 -DE/DX = 0.0 ! ! D22 D(10,2,13,14) -1.4778 -DE/DX = 0.0 ! ! D23 D(20,2,13,11) 57.2102 -DE/DX = 0.0 ! ! D24 D(20,2,13,14) -122.9192 -DE/DX = 0.0 ! ! D25 D(1,2,20,16) 177.3522 -DE/DX = 0.0 ! ! D26 D(1,2,20,21) -62.8282 -DE/DX = 0.0 ! ! D27 D(1,2,20,22) 61.6045 -DE/DX = 0.0 ! ! D28 D(10,2,20,16) -61.8893 -DE/DX = 0.0 ! ! D29 D(10,2,20,21) 57.9303 -DE/DX = 0.0 ! ! D30 D(10,2,20,22) -177.637 -DE/DX = 0.0 ! ! D31 D(13,2,20,16) 61.3712 -DE/DX = 0.0 ! ! D32 D(13,2,20,21) -178.8092 -DE/DX = 0.0 ! ! D33 D(13,2,20,22) -54.3765 -DE/DX = 0.0 ! ! D34 D(9,3,4,1) -179.0107 -DE/DX = 0.0 ! ! D35 D(9,3,4,7) 59.1046 -DE/DX = 0.0 ! ! D36 D(9,3,4,8) -57.5837 -DE/DX = 0.0 ! ! D37 D(11,3,4,1) -54.6379 -DE/DX = 0.0 ! ! D38 D(11,3,4,7) -176.5225 -DE/DX = 0.0 ! ! D39 D(11,3,4,8) 66.7892 -DE/DX = 0.0 ! ! D40 D(22,3,4,1) 61.4204 -DE/DX = 0.0 ! ! D41 D(22,3,4,7) -60.4642 -DE/DX = 0.0 ! ! D42 D(22,3,4,8) -177.1525 -DE/DX = 0.0 ! ! D43 D(4,3,11,12) -122.2124 -DE/DX = 0.0 ! ! D44 D(4,3,11,13) 57.6583 -DE/DX = 0.0 ! ! D45 D(9,3,11,12) 1.4778 -DE/DX = 0.0 ! ! D46 D(9,3,11,13) -178.6515 -DE/DX = 0.0 ! ! D47 D(22,3,11,12) 122.9191 -DE/DX = 0.0 ! ! D48 D(22,3,11,13) -57.2102 -DE/DX = 0.0 ! ! D49 D(4,3,22,18) -177.3517 -DE/DX = 0.0 ! ! D50 D(4,3,22,20) -61.6041 -DE/DX = 0.0 ! ! D51 D(4,3,22,23) 62.8286 -DE/DX = 0.0 ! ! D52 D(9,3,22,18) 61.8898 -DE/DX = 0.0 ! ! D53 D(9,3,22,20) 177.6374 -DE/DX = 0.0 ! ! D54 D(9,3,22,23) -57.9299 -DE/DX = 0.0 ! ! D55 D(11,3,22,18) -61.3707 -DE/DX = 0.0 ! ! D56 D(11,3,22,20) 54.3769 -DE/DX = 0.0 ! ! D57 D(11,3,22,23) 178.8096 -DE/DX = 0.0 ! ! D58 D(3,11,13,2) -0.0001 -DE/DX = 0.0 ! ! D59 D(3,11,13,14) -179.8667 -DE/DX = 0.0 ! ! D60 D(12,11,13,2) 179.8667 -DE/DX = 0.0 ! ! D61 D(12,11,13,14) 0.0 -DE/DX = 0.0 ! ! D62 D(18,15,16,17) -178.4198 -DE/DX = 0.0 ! ! D63 D(18,15,16,20) 1.3272 -DE/DX = 0.0 ! ! D64 D(16,15,18,19) 178.4215 -DE/DX = 0.0 ! ! D65 D(16,15,18,22) -1.3275 -DE/DX = 0.0 ! ! D66 D(15,16,20,2) -119.7012 -DE/DX = 0.0 ! ! D67 D(15,16,20,21) 119.6931 -DE/DX = 0.0 ! ! D68 D(15,16,20,22) -0.7714 -DE/DX = 0.0 ! ! D69 D(17,16,20,2) 60.0228 -DE/DX = 0.0 ! ! D70 D(17,16,20,21) -60.5829 -DE/DX = 0.0 ! ! D71 D(17,16,20,22) 178.9525 -DE/DX = 0.0 ! ! D72 D(15,18,22,3) 119.7019 -DE/DX = 0.0 ! ! D73 D(15,18,22,20) 0.7722 -DE/DX = 0.0 ! ! D74 D(15,18,22,23) -119.6924 -DE/DX = 0.0 ! ! D75 D(19,18,22,3) -60.0243 -DE/DX = 0.0 ! ! D76 D(19,18,22,20) -178.9539 -DE/DX = 0.0 ! ! D77 D(19,18,22,23) 60.5814 -DE/DX = 0.0 ! ! D78 D(2,20,22,3) -0.0003 -DE/DX = 0.0 ! ! D79 D(2,20,22,18) 120.6792 -DE/DX = 0.0 ! ! D80 D(2,20,22,23) -122.2764 -DE/DX = 0.0 ! ! D81 D(16,20,22,3) -120.6799 -DE/DX = 0.0 ! ! D82 D(16,20,22,18) -0.0005 -DE/DX = 0.0 ! ! D83 D(16,20,22,23) 117.0439 -DE/DX = 0.0 ! ! D84 D(21,20,22,3) 122.2759 -DE/DX = 0.0 ! ! D85 D(21,20,22,18) -117.0446 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355446 -0.778280 -0.582704 2 6 0 -1.056442 -1.297310 0.096943 3 6 0 -1.056436 1.297315 0.096955 4 6 0 -2.355441 0.778296 -0.582698 5 1 0 -2.415753 -1.170901 -1.605063 6 1 0 -3.221922 -1.167784 -0.039796 7 1 0 -2.415745 1.170925 -1.605054 8 1 0 -3.221916 1.167800 -0.039789 9 1 0 -1.030328 2.389147 0.130424 10 1 0 -1.030338 -2.389143 0.130401 11 6 0 -0.961200 0.669626 1.470524 12 1 0 -0.901062 1.278399 2.368105 13 6 0 -0.961202 -0.669634 1.470518 14 1 0 -0.901066 -1.278416 2.368093 15 8 0 2.209248 -0.000009 0.116025 16 6 0 1.484011 -1.148729 -0.178735 17 8 0 1.927754 -2.240911 0.031981 18 6 0 1.484015 1.148720 -0.178709 19 8 0 1.927773 2.240896 0.032005 20 6 0 0.132189 -0.769654 -0.763907 21 1 0 0.068178 -1.197388 -1.770800 22 6 0 0.132194 0.769662 -0.763897 23 1 0 0.068191 1.197410 -1.770784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555224 0.000000 3 C 2.541153 2.594626 0.000000 4 C 1.556576 2.541152 1.555224 0.000000 5 H 1.096816 2.181864 3.291914 2.201871 0.000000 6 H 1.094186 2.173655 3.284013 2.198353 1.760675 7 H 2.201871 3.291912 2.181864 1.096816 2.341826 8 H 2.198353 3.284014 2.173655 1.094186 2.927371 9 H 3.506720 3.686702 1.092657 2.204384 4.195862 10 H 2.204384 1.092657 3.686702 3.506719 2.532849 11 C 2.873343 2.400966 1.513194 2.484238 3.868139 12 H 3.879746 3.437528 2.276537 3.327545 4.907078 13 C 2.484238 1.513195 2.400965 2.873343 3.438922 14 H 3.327545 2.276537 3.437528 3.879747 4.253446 15 O 4.682986 3.513984 3.513988 4.682987 5.071860 16 C 3.878383 2.559683 3.537374 4.314859 4.152477 17 O 4.567595 3.130499 4.629110 5.276287 4.763495 18 C 4.314858 3.537367 2.559681 3.878382 4.756397 19 O 5.276291 4.629110 3.130506 4.567601 5.760778 20 C 2.494240 1.559592 2.535010 2.935522 2.713033 21 H 2.731515 2.182479 3.313127 3.344973 2.489595 22 C 2.935525 2.535010 1.559592 2.494241 3.311401 23 H 3.344982 3.313130 2.182479 2.731519 3.436035 6 7 8 9 10 6 H 0.000000 7 H 2.927373 0.000000 8 H 2.335584 1.760675 0.000000 9 H 4.181365 2.532850 2.514701 0.000000 10 H 2.514702 4.195860 4.181366 4.778290 0.000000 11 C 3.281464 3.438922 2.764066 2.181147 3.340176 12 H 4.143451 4.253447 3.346124 2.501537 4.298242 13 C 2.764065 3.868139 3.281466 3.340175 2.181147 14 H 3.346123 4.907078 4.143454 4.298242 2.501537 15 O 5.557480 5.071861 5.557482 4.025311 4.025305 16 C 4.708022 4.756394 5.247034 4.351328 2.820663 17 O 5.260790 5.760772 6.176048 5.495214 2.963438 18 C 5.247030 4.152479 4.708020 2.820664 4.351320 19 O 6.176051 4.763502 5.260797 2.963448 5.495212 20 C 3.454403 3.311396 3.940570 3.482714 2.184948 21 H 3.717796 3.436022 4.406272 4.205306 2.498316 22 C 3.940572 2.713034 3.454403 2.184948 3.482714 23 H 4.406280 2.489600 3.717799 2.498314 4.205310 11 12 13 14 15 11 C 0.000000 12 H 1.086219 0.000000 13 C 1.339260 2.145719 0.000000 14 H 2.145719 2.556814 1.086219 0.000000 15 O 3.512096 4.047249 3.512093 4.047244 0.000000 16 C 3.464900 4.250403 2.988082 3.491668 1.390112 17 O 4.345882 5.083819 3.589480 3.792893 2.260076 18 C 2.988073 3.491657 3.464887 4.250388 1.390112 19 O 3.589484 3.792898 4.345881 5.083817 2.260076 20 C 2.873971 3.882219 2.489611 3.337046 2.383445 21 H 3.879632 4.919297 3.441553 4.251639 3.094836 22 C 2.489610 3.337045 2.873969 3.882217 2.383445 23 H 3.441552 4.251637 3.879632 4.919296 3.094833 16 17 18 19 20 16 C 0.000000 17 O 1.197569 0.000000 18 C 2.297449 3.425039 0.000000 19 O 3.425040 4.481808 1.197569 0.000000 20 C 1.521036 2.453995 2.418688 3.594581 0.000000 21 H 2.131108 2.792308 3.169159 4.304648 1.095850 22 C 2.418688 3.594581 1.521036 2.453995 1.539316 23 H 3.169154 4.304648 2.131110 2.792303 2.210710 21 22 23 21 H 0.000000 22 C 2.210710 0.000000 23 H 2.394798 1.095850 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 2.360531 0.778290 -0.581976 2 6 0 1.060976 1.297312 0.096623 3 6 0 1.060978 -1.297314 0.096619 4 6 0 2.360531 -0.778287 -0.581980 5 1 0 2.421664 1.170917 -1.604283 6 1 0 3.226566 1.167792 -0.038365 7 1 0 2.421664 -1.170909 -1.604289 8 1 0 3.226568 -1.167791 -0.038372 9 1 0 1.034846 -2.389146 0.130060 10 1 0 1.034842 2.389144 0.130067 11 6 0 0.964628 -0.669633 1.470114 12 1 0 0.903766 -1.278412 2.367642 13 6 0 0.964626 0.669627 1.470116 14 1 0 0.903762 1.278402 2.367646 15 8 0 -2.204725 0.000001 0.113054 16 6 0 -1.479253 1.148725 -0.181112 17 8 0 -1.923169 2.240905 0.029252 18 6 0 -1.479250 -1.148724 -0.181100 19 8 0 -1.923175 -2.240903 0.029247 20 6 0 -0.126956 0.769658 -0.765192 21 1 0 -0.062131 1.197398 -1.772030 22 6 0 -0.126957 -0.769659 -0.765191 23 1 0 -0.062138 -1.197400 -1.772029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842528 0.8936107 0.6624695 ********************************************************************** 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 -- -19.21862 -19.15851 -19.15851 -10.33438 -10.33436 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21957 -10.21955 -10.20461 Alpha occ. eigenvalues -- -10.20443 -10.20026 -10.19941 -1.13693 -1.07133 Alpha occ. eigenvalues -- -1.03267 -0.89523 -0.79559 -0.78218 -0.76075 Alpha occ. eigenvalues -- -0.68875 -0.63587 -0.63415 -0.61006 -0.57175 Alpha occ. eigenvalues -- -0.54237 -0.51458 -0.50371 -0.48148 -0.46735 Alpha occ. eigenvalues -- -0.46289 -0.43885 -0.43652 -0.43347 -0.42069 Alpha occ. eigenvalues -- -0.41076 -0.40694 -0.39648 -0.37627 -0.37397 Alpha occ. eigenvalues -- -0.34234 -0.33602 -0.32728 -0.31764 -0.30080 Alpha occ. eigenvalues -- -0.27497 -0.26690 Alpha virt. eigenvalues -- -0.02559 -0.00585 -0.00212 0.06356 0.09580 Alpha virt. eigenvalues -- 0.10803 0.12215 0.12773 0.14507 0.14984 Alpha virt. eigenvalues -- 0.15142 0.16192 0.16721 0.17645 0.18463 Alpha virt. eigenvalues -- 0.19486 0.20688 0.21198 0.22590 0.24754 Alpha virt. eigenvalues -- 0.26465 0.26928 0.31846 0.32124 0.34133 Alpha virt. eigenvalues -- 0.37668 0.40314 0.40974 0.43948 0.47285 Alpha virt. eigenvalues -- 0.49216 0.51614 0.54377 0.54923 0.55549 Alpha virt. eigenvalues -- 0.57418 0.59231 0.59717 0.60803 0.61595 Alpha virt. eigenvalues -- 0.61906 0.65367 0.65424 0.65681 0.67679 Alpha virt. eigenvalues -- 0.68367 0.71101 0.72628 0.72686 0.77122 Alpha virt. eigenvalues -- 0.78412 0.79646 0.81190 0.81534 0.83180 Alpha virt. eigenvalues -- 0.83264 0.83638 0.84138 0.85953 0.86011 Alpha virt. eigenvalues -- 0.86833 0.87096 0.90236 0.92189 0.93314 Alpha virt. eigenvalues -- 0.93717 0.95996 0.96674 0.98335 0.99698 Alpha virt. eigenvalues -- 1.00731 1.03837 1.05287 1.08864 1.09465 Alpha virt. eigenvalues -- 1.15529 1.18937 1.19174 1.22738 1.24535 Alpha virt. eigenvalues -- 1.26228 1.33447 1.33865 1.39572 1.40163 Alpha virt. eigenvalues -- 1.42825 1.50641 1.53338 1.55002 1.60563 Alpha virt. eigenvalues -- 1.63210 1.64050 1.67562 1.68941 1.70084 Alpha virt. eigenvalues -- 1.71016 1.71603 1.72600 1.74032 1.74511 Alpha virt. eigenvalues -- 1.76102 1.77997 1.79790 1.80186 1.82501 Alpha virt. eigenvalues -- 1.84842 1.86175 1.87299 1.90077 1.90897 Alpha virt. eigenvalues -- 1.93902 1.96286 1.98103 1.98463 1.98989 Alpha virt. eigenvalues -- 2.01802 2.02805 2.05567 2.08312 2.10856 Alpha virt. eigenvalues -- 2.12826 2.15314 2.22661 2.24258 2.24357 Alpha virt. eigenvalues -- 2.27148 2.27283 2.35810 2.37465 2.40720 Alpha virt. eigenvalues -- 2.42211 2.43205 2.43824 2.46569 2.49488 Alpha virt. eigenvalues -- 2.52540 2.55844 2.61073 2.61506 2.63926 Alpha virt. eigenvalues -- 2.64660 2.68886 2.70888 2.71031 2.73561 Alpha virt. eigenvalues -- 2.74910 2.81106 2.81377 2.85069 2.87260 Alpha virt. eigenvalues -- 2.93662 2.98169 3.00550 3.14372 3.22835 Alpha virt. eigenvalues -- 4.01621 4.08096 4.13597 4.20166 4.28865 Alpha virt. eigenvalues -- 4.37332 4.43892 4.43945 4.54884 4.59485 Alpha virt. eigenvalues -- 4.60496 4.88953 4.94499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075108 0.370194 -0.037349 0.351035 0.362642 0.371619 2 C 0.370194 4.928639 -0.001971 -0.037349 -0.034438 -0.030744 3 C -0.037349 -0.001971 4.928639 0.370193 0.001056 0.001292 4 C 0.351035 -0.037349 0.370193 5.075108 -0.032366 -0.029852 5 H 0.362642 -0.034438 0.001056 -0.032366 0.597792 -0.035085 6 H 0.371619 -0.030744 0.001292 -0.029852 -0.035085 0.572883 7 H -0.032366 0.001056 -0.034438 0.362642 -0.008288 0.004100 8 H -0.029852 0.001292 -0.030744 0.371619 0.004100 -0.009710 9 H 0.004969 -0.000124 0.372717 -0.034543 -0.000141 -0.000124 10 H -0.034543 0.372717 -0.000124 0.004969 -0.001828 -0.002221 11 C -0.029217 -0.049135 0.386678 -0.038007 0.000900 0.001976 12 H -0.000127 0.005367 -0.043087 0.003147 0.000017 -0.000011 13 C -0.038007 0.386678 -0.049135 -0.029217 0.004978 -0.003737 14 H 0.003147 -0.043087 0.005367 -0.000127 -0.000160 0.000454 15 O -0.000095 0.000147 0.000147 -0.000095 0.000001 0.000001 16 C 0.004052 -0.026557 0.000976 -0.000036 0.000096 -0.000107 17 O 0.000058 0.000958 -0.000019 -0.000004 0.000000 0.000000 18 C -0.000036 0.000975 -0.026557 0.004052 -0.000015 0.000009 19 O -0.000004 -0.000019 0.000958 0.000058 0.000000 0.000000 20 C -0.041359 0.342971 -0.035853 -0.023811 -0.005680 0.004850 21 H -0.005625 -0.024756 0.001755 0.000269 0.004879 0.000041 22 C -0.023811 -0.035853 0.342971 -0.041359 0.001312 0.000343 23 H 0.000269 0.001755 -0.024756 -0.005624 -0.000436 0.000011 7 8 9 10 11 12 1 C -0.032366 -0.029852 0.004969 -0.034543 -0.029217 -0.000127 2 C 0.001056 0.001292 -0.000124 0.372717 -0.049135 0.005367 3 C -0.034438 -0.030744 0.372717 -0.000124 0.386678 -0.043087 4 C 0.362642 0.371619 -0.034543 0.004969 -0.038007 0.003147 5 H -0.008288 0.004100 -0.000141 -0.001828 0.000900 0.000017 6 H 0.004100 -0.009710 -0.000124 -0.002221 0.001976 -0.000011 7 H 0.597792 -0.035085 -0.001828 -0.000141 0.004978 -0.000160 8 H -0.035085 0.572884 -0.002221 -0.000124 -0.003737 0.000454 9 H -0.001828 -0.002221 0.579041 -0.000001 -0.034663 -0.005462 10 H -0.000141 -0.000124 -0.000001 0.579041 0.006274 -0.000120 11 C 0.004978 -0.003737 -0.034663 0.006274 4.954277 0.370525 12 H -0.000160 0.000454 -0.005462 -0.000120 0.370525 0.568152 13 C 0.000900 0.001976 0.006274 -0.034663 0.660168 -0.044416 14 H 0.000017 -0.000011 -0.000120 -0.005462 -0.044416 -0.006348 15 O 0.000001 0.000001 0.000126 0.000126 -0.000181 -0.000022 16 C -0.000015 0.000009 -0.000063 -0.002830 0.001986 -0.000019 17 O 0.000000 0.000000 0.000001 0.004532 -0.000037 0.000000 18 C 0.000096 -0.000107 -0.002830 -0.000063 -0.000082 0.000832 19 O 0.000000 0.000000 0.004532 0.000001 -0.001001 -0.000107 20 C 0.001312 0.000343 0.005751 -0.042516 -0.031822 -0.000146 21 H -0.000436 0.000011 -0.000150 -0.002318 0.000956 0.000018 22 C -0.005680 0.004850 -0.042516 0.005751 -0.035853 0.003275 23 H 0.004879 0.000041 -0.002318 -0.000150 0.004608 -0.000161 13 14 15 16 17 18 1 C -0.038007 0.003147 -0.000095 0.004052 0.000058 -0.000036 2 C 0.386678 -0.043087 0.000147 -0.026557 0.000958 0.000975 3 C -0.049135 0.005367 0.000147 0.000976 -0.000019 -0.026557 4 C -0.029217 -0.000127 -0.000095 -0.000036 -0.000004 0.004052 5 H 0.004978 -0.000160 0.000001 0.000096 0.000000 -0.000015 6 H -0.003737 0.000454 0.000001 -0.000107 0.000000 0.000009 7 H 0.000900 0.000017 0.000001 -0.000015 0.000000 0.000096 8 H 0.001976 -0.000011 0.000001 0.000009 0.000000 -0.000107 9 H 0.006274 -0.000120 0.000126 -0.000063 0.000001 -0.002830 10 H -0.034663 -0.005462 0.000126 -0.002830 0.004532 -0.000063 11 C 0.660168 -0.044416 -0.000181 0.001986 -0.000037 -0.000082 12 H -0.044416 -0.006348 -0.000022 -0.000019 0.000000 0.000832 13 C 4.954276 0.370525 -0.000181 -0.000082 -0.001001 0.001986 14 H 0.370525 0.568152 -0.000022 0.000832 -0.000107 -0.000019 15 O -0.000181 -0.000022 8.318735 0.218350 -0.065093 0.218349 16 C -0.000082 0.000832 0.218350 4.354827 0.607674 -0.018335 17 O -0.001001 -0.000107 -0.065093 0.607674 7.962290 -0.000097 18 C 0.001986 -0.000019 0.218349 -0.018335 -0.000097 4.354825 19 O -0.000037 0.000000 -0.065093 -0.000097 -0.000029 0.607674 20 C -0.035853 0.003275 -0.092905 0.293305 -0.076049 -0.041730 21 H 0.004608 -0.000161 0.001672 -0.026164 -0.000813 0.003355 22 C -0.031822 -0.000146 -0.092905 -0.041730 0.003298 0.293306 23 H 0.000956 0.000018 0.001672 0.003355 -0.000043 -0.026164 19 20 21 22 23 1 C -0.000004 -0.041359 -0.005625 -0.023811 0.000269 2 C -0.000019 0.342971 -0.024756 -0.035853 0.001755 3 C 0.000958 -0.035853 0.001755 0.342971 -0.024756 4 C 0.000058 -0.023811 0.000269 -0.041359 -0.005624 5 H 0.000000 -0.005680 0.004879 0.001312 -0.000436 6 H 0.000000 0.004850 0.000041 0.000343 0.000011 7 H 0.000000 0.001312 -0.000436 -0.005680 0.004879 8 H 0.000000 0.000343 0.000011 0.004850 0.000041 9 H 0.004532 0.005751 -0.000150 -0.042516 -0.002318 10 H 0.000001 -0.042516 -0.002318 0.005751 -0.000150 11 C -0.001001 -0.031822 0.000956 -0.035853 0.004608 12 H -0.000107 -0.000146 0.000018 0.003275 -0.000161 13 C -0.000037 -0.035853 0.004608 -0.031822 0.000956 14 H 0.000000 0.003275 -0.000161 -0.000146 0.000018 15 O -0.065093 -0.092905 0.001672 -0.092905 0.001672 16 C -0.000097 0.293305 -0.026164 -0.041730 0.003355 17 O -0.000029 -0.076049 -0.000813 0.003298 -0.000043 18 C 0.607674 -0.041730 0.003355 0.293306 -0.026164 19 O 7.962291 0.003298 -0.000043 -0.076049 -0.000814 20 C 0.003298 5.434703 0.346886 0.243293 -0.027209 21 H -0.000043 0.346886 0.549494 -0.027209 -0.005458 22 C -0.076049 0.243293 -0.027209 5.434701 0.346887 23 H -0.000814 -0.027209 -0.005458 0.346887 0.549493 Mulliken charges: 1 1 C -0.270702 2 C -0.128715 3 C -0.128715 4 C -0.270702 5 H 0.140664 6 H 0.154011 7 H 0.140664 8 H 0.154011 9 H 0.153692 10 H 0.153692 11 C -0.125175 12 H 0.148398 13 C -0.125174 14 H 0.148398 15 O -0.442735 16 C 0.630573 17 O -0.435518 18 C 0.630574 19 O -0.435518 20 C -0.225053 21 H 0.179192 22 C -0.225053 23 H 0.179192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023973 2 C 0.024977 3 C 0.024977 4 C 0.023972 11 C 0.023223 13 C 0.023224 15 O -0.442735 16 C 0.630573 17 O -0.435518 18 C 0.630574 19 O -0.435518 20 C -0.045861 22 C -0.045861 Electronic spatial extent (au): = 1859.2667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.8089 Y= 0.0000 Z= -1.4373 Tot= 5.0191 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8006 YY= -82.7009 ZZ= -68.7939 XY= 0.0000 XZ= 2.1842 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7021 YY= -4.6024 ZZ= 9.3046 XY= 0.0000 XZ= 2.1842 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.9015 YYY= 0.0000 ZZZ= 0.6218 XYY= 23.7238 XXY= 0.0001 XXZ= -5.4817 XZZ= -7.8135 YZZ= 0.0000 YYZ= 0.5112 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.0646 YYYY= -841.5600 ZZZZ= -330.7791 XXXY= -0.0003 XXXZ= 8.4398 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2541 ZZZY= 0.0001 XXYY= -381.6106 XXZZ= -262.2444 YYZZ= -174.9436 XXYZ= -0.0001 YYXZ= 5.7832 ZZXY= 0.0000 N-N= 8.302386748454D+02 E-N=-3.087775098877D+03 KE= 6.072026483726D+02 1\1\GINC-CX1-15-35-1\FOpt\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\10-Feb- 2014\0\\# opt=tight rb3lyp/6-31g(d) geom=connectivity int=ultrafine sc f=conver=9\\Title Card Required\\0,1\C,-2.3554455744,-0.7782800468,-0. 5827037952\C,-1.0564417495,-1.2973104137,0.0969426073\C,-1.0564363838, 1.2973154136,0.0969550971\C,-2.3554414195,0.7782963859,-0.582697938\H, -2.4157529717,-1.1709005436,-1.605062829\H,-3.2219217077,-1.1677835583 ,-0.0397962006\H,-2.4157453583,1.1709251292,-1.6050540088\H,-3.2219164 025,1.167800014,-0.0397886121\H,-1.0303281086,2.3891471114,0.130424336 \H,-1.0303377811,-2.3891425449,0.1304012849\C,-0.9612000055,0.66962562 81,1.470524482\H,-0.9010624769,1.2783985121,2.3681050493\C,-0.96120150 81,-0.6696339691,1.4705179415\H,-0.9010658381,-1.2784156471,2.36809267 61\O,2.209248387,-0.0000092662,0.1160254641\C,1.4840114157,-1.14872924 26,-0.1787353168\O,1.9277536132,-2.2409114539,0.0319806437\C,1.4840150 294,1.1487198115,-0.178708738\O,1.9277726677,2.2408962469,0.0320047048 \C,0.1321885892,-0.7696537888,-0.7639072878\H,0.0681775876,-1.19738765 61,-1.7707999827\C,0.1321940562,0.7696623967,-0.7638966773\H,0.0681909 395,1.1974104816,-1.7707839006\\Version=ES64L-G09RevD.01\State=1-A\HF= -612.75831\RMSD=4.867e-10\RMSF=1.444e-06\Dipole=-1.8915139,0.0000094,- 0.5670042\Quadrupole=-3.4932882,-3.4217955,6.9150837,-0.0000061,-1.632 3374,-0.0000354\PG=C01 [X(C10H10O3)]\\@ ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 1 hours 7 minutes 12.3 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 15:30:35 2014.