Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81690/Gau-6553.inp" -scrdir="/home/scan-user-1/run/81690/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6554. 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 29-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5510535.cx1b/rwf --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Opt + Freq endo Diels-Alder --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40062 -1.57273 -0.5622 C -2.21285 -2.69099 0.22411 C -0.32469 -0.86691 0.14565 C -1.4671 -0.61209 -0.55163 H -3.27978 -1.47127 -1.1636 H 0.34441 -0.06297 -0.07995 H -3.05487 -3.33049 0.05992 C -0.68207 -1.14849 1.64931 H 0.16143 -1.68071 2.0368 H -0.86152 -0.28249 2.25159 C -2.06309 -2.05337 1.6476 H -2.04382 -2.74515 2.46367 H -2.91819 -1.41706 1.7415 H -1.60387 0.30587 -1.08412 C -0.29539 -4.63794 -1.5403 O 0.61668 -4.03883 -2.51754 C 1.33006 -3.05072 -1.70606 C 0.65378 -2.90676 -0.34582 C -0.28941 -3.82017 -0.25175 H 1.33796 -3.12965 0.44608 H -0.02942 -4.42657 0.59062 O -0.98232 -5.67427 -1.73452 O 2.35335 -2.41743 -2.07404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3396 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5669 calculate D2E/DX2 analytically ! ! R6 R(2,19) 2.2806 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3624 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.571 calculate D2E/DX2 analytically ! ! R10 R(3,18) 2.3152 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.6511 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4649 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.5261 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4642 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.5259 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2584 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3164 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8061 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.5933 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.5989 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 106.8474 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 101.5899 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 113.398 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 117.2462 calculate D2E/DX2 analytically ! ! A8 A(7,2,19) 109.6185 calculate D2E/DX2 analytically ! ! A9 A(11,2,19) 108.0849 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 106.0162 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 109.4285 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 114.238 calculate D2E/DX2 analytically ! ! A13 A(6,3,8) 118.6024 calculate D2E/DX2 analytically ! ! A14 A(6,3,18) 110.668 calculate D2E/DX2 analytically ! ! A15 A(8,3,18) 98.1291 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.0173 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 121.4821 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 121.4883 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 104.859 calculate D2E/DX2 analytically ! ! A20 A(3,8,10) 115.5842 calculate D2E/DX2 analytically ! ! A21 A(3,8,11) 106.7095 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 109.3265 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 112.7774 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 107.6899 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 107.692 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 115.5622 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 104.2015 calculate D2E/DX2 analytically ! ! A28 A(8,11,12) 109.7839 calculate D2E/DX2 analytically ! ! A29 A(8,11,13) 110.0258 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 109.3866 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.9786 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 125.0111 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 125.0104 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 102.1015 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 109.9859 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 125.0122 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 125.0013 calculate D2E/DX2 analytically ! ! A38 A(3,18,17) 117.3666 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 107.0609 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 107.2576 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 108.4093 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 110.8981 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 105.1129 calculate D2E/DX2 analytically ! ! A44 A(2,19,15) 115.9872 calculate D2E/DX2 analytically ! ! A45 A(2,19,18) 106.0008 calculate D2E/DX2 analytically ! ! A46 A(2,19,21) 108.7391 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 108.3177 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 111.2216 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 105.9867 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -179.199 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 57.4061 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) -58.3168 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 1.2798 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -122.1151 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) 122.162 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 6.1117 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) -175.1486 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -174.3671 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,14) 4.3725 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -65.2455 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 171.6342 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 51.5944 calculate D2E/DX2 analytically ! ! D14 D(7,2,11,8) 178.7534 calculate D2E/DX2 analytically ! ! D15 D(7,2,11,12) 55.6331 calculate D2E/DX2 analytically ! ! D16 D(7,2,11,13) -64.4067 calculate D2E/DX2 analytically ! ! D17 D(19,2,11,8) 54.3202 calculate D2E/DX2 analytically ! ! D18 D(19,2,11,12) -68.8001 calculate D2E/DX2 analytically ! ! D19 D(19,2,11,13) 171.1601 calculate D2E/DX2 analytically ! ! D20 D(1,2,19,15) -74.4311 calculate D2E/DX2 analytically ! ! D21 D(1,2,19,18) 45.8016 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,21) 159.3694 calculate D2E/DX2 analytically ! ! D23 D(7,2,19,15) 44.8758 calculate D2E/DX2 analytically ! ! D24 D(7,2,19,18) 165.1085 calculate D2E/DX2 analytically ! ! D25 D(7,2,19,21) -81.3237 calculate D2E/DX2 analytically ! ! D26 D(11,2,19,15) 173.7556 calculate D2E/DX2 analytically ! ! D27 D(11,2,19,18) -66.0117 calculate D2E/DX2 analytically ! ! D28 D(11,2,19,21) 47.5561 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 171.8295 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,14) -6.91 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) -59.1659 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,14) 122.0946 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) 49.6929 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,14) -129.0467 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 159.5501 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) -80.009 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,11) 39.6922 calculate D2E/DX2 analytically ! ! D38 D(6,3,8,9) -78.7438 calculate D2E/DX2 analytically ! ! D39 D(6,3,8,10) 41.6971 calculate D2E/DX2 analytically ! ! D40 D(6,3,8,11) 161.3983 calculate D2E/DX2 analytically ! ! D41 D(18,3,8,9) 40.2019 calculate D2E/DX2 analytically ! ! D42 D(18,3,8,10) 160.6428 calculate D2E/DX2 analytically ! ! D43 D(18,3,8,11) -79.656 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,17) 71.5961 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,19) -50.4648 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,20) -162.8554 calculate D2E/DX2 analytically ! ! D47 D(6,3,18,17) -47.957 calculate D2E/DX2 analytically ! ! D48 D(6,3,18,19) -170.018 calculate D2E/DX2 analytically ! ! D49 D(6,3,18,20) 77.5914 calculate D2E/DX2 analytically ! ! D50 D(8,3,18,17) -172.7586 calculate D2E/DX2 analytically ! ! D51 D(8,3,18,19) 65.1804 calculate D2E/DX2 analytically ! ! D52 D(8,3,18,20) -47.2101 calculate D2E/DX2 analytically ! ! D53 D(3,8,11,2) 19.1055 calculate D2E/DX2 analytically ! ! D54 D(3,8,11,12) 145.6939 calculate D2E/DX2 analytically ! ! D55 D(3,8,11,13) -93.8706 calculate D2E/DX2 analytically ! ! D56 D(9,8,11,2) -95.5047 calculate D2E/DX2 analytically ! ! D57 D(9,8,11,12) 31.0837 calculate D2E/DX2 analytically ! ! D58 D(9,8,11,13) 151.5192 calculate D2E/DX2 analytically ! ! D59 D(10,8,11,2) 143.786 calculate D2E/DX2 analytically ! ! D60 D(10,8,11,12) -89.6256 calculate D2E/DX2 analytically ! ! D61 D(10,8,11,13) 30.8099 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) 10.654 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -169.3305 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,2) 111.6824 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) -7.291 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) -123.3804 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,2) -68.3331 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) 172.6936 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) 56.6041 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) -10.4257 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) 169.3079 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,3) -114.7363 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) 6.6268 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) 121.5383 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,3) 65.5301 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) -173.1068 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) -58.1953 calculate D2E/DX2 analytically ! ! D78 D(3,18,19,2) 2.7928 calculate D2E/DX2 analytically ! ! D79 D(3,18,19,15) 127.8993 calculate D2E/DX2 analytically ! ! D80 D(3,18,19,21) -112.6626 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,2) -124.7188 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) 0.3876 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) 119.8258 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,2) 116.6415 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) -118.2521 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 1.1861 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400621 -1.572733 -0.562202 2 6 0 -2.212854 -2.690995 0.224110 3 6 0 -0.324690 -0.866906 0.145647 4 6 0 -1.467103 -0.612092 -0.551632 5 1 0 -3.279780 -1.471266 -1.163603 6 1 0 0.344407 -0.062970 -0.079955 7 1 0 -3.054866 -3.330492 0.059917 8 6 0 -0.682067 -1.148490 1.649313 9 1 0 0.161433 -1.680714 2.036798 10 1 0 -0.861523 -0.282488 2.251589 11 6 0 -2.063094 -2.053367 1.647602 12 1 0 -2.043819 -2.745149 2.463670 13 1 0 -2.918194 -1.417061 1.741502 14 1 0 -1.603870 0.305867 -1.084124 15 6 0 -0.295389 -4.637937 -1.540304 16 8 0 0.616684 -4.038829 -2.517536 17 6 0 1.330065 -3.050720 -1.706059 18 6 0 0.653782 -2.906758 -0.345824 19 6 0 -0.289407 -3.820175 -0.251754 20 1 0 1.337963 -3.129646 0.446083 21 1 0 -0.029420 -4.426574 0.590616 22 8 0 -0.982319 -5.674265 -1.734524 23 8 0 2.353348 -2.417434 -2.074042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379875 0.000000 3 C 2.304068 2.626522 0.000000 4 C 1.339552 2.340889 1.362438 0.000000 5 H 1.070000 2.133499 3.288152 2.097257 0.000000 6 H 3.169720 3.679477 1.070000 1.950790 4.036375 7 H 1.976053 1.070000 3.678378 3.206974 2.237031 8 C 2.832704 2.598814 1.570993 2.397533 3.842499 9 H 3.651107 3.153370 2.115432 3.239453 4.704082 10 H 3.457018 3.426028 2.250494 2.886765 4.350252 11 C 2.286519 1.566948 2.585654 2.696129 3.118019 12 H 3.264624 2.246582 3.443317 3.738259 4.038253 13 H 2.366256 2.103067 3.094461 2.830566 2.928023 14 H 2.106264 3.326186 2.126978 1.070000 2.444011 15 C 3.845018 3.252755 4.130856 4.307879 4.367643 16 O 4.359941 4.164081 4.247332 4.466484 4.858802 17 C 4.172633 4.050584 3.306974 3.886355 4.903020 18 C 3.340032 2.930696 2.315156 3.131454 4.266417 19 C 3.099128 2.280601 2.980096 3.430553 3.910393 20 H 4.173443 3.584688 2.823946 3.898963 5.163804 21 H 3.885356 2.813174 3.599503 4.233431 4.730325 22 O 4.495385 3.774966 5.203674 5.221097 4.823845 23 O 5.059584 5.119232 3.808286 4.491418 5.784139 6 7 8 9 10 6 H 0.000000 7 H 4.717130 0.000000 8 C 2.285250 3.594091 0.000000 9 H 2.670434 4.120001 1.070000 0.000000 10 H 2.634113 4.347931 1.070000 1.745741 0.000000 11 C 3.569621 2.266142 1.651073 2.288857 2.223643 12 H 4.400879 2.672614 2.250971 2.485635 2.739982 13 H 3.974397 2.551005 2.254084 3.104967 2.403610 14 H 2.222652 4.078887 3.230565 4.099140 3.467595 15 C 4.844820 3.447439 4.743355 4.663638 5.802491 16 O 4.671551 4.541507 5.234830 5.148779 6.248180 17 C 3.541523 4.735458 4.350365 4.153504 5.303692 18 C 2.872895 3.754763 2.975999 2.724423 3.991177 19 C 3.814161 2.825720 3.302444 3.165126 4.371415 20 H 3.266248 4.414341 3.074616 2.452346 4.025407 21 H 4.430626 3.261344 3.506084 3.109279 4.541440 22 O 5.998703 3.606764 5.658900 5.610659 6.706337 23 O 3.681810 5.885255 4.968635 4.716593 5.796936 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.746390 0.000000 14 H 3.638571 4.699903 3.560911 0.000000 15 C 4.468504 4.761456 5.293714 5.134338 0.000000 16 O 5.335883 5.793470 6.124414 5.085461 1.464852 17 C 4.873939 5.372440 5.709836 4.501272 2.277901 18 C 3.476124 3.898259 4.397174 3.995377 2.307529 19 C 3.142471 3.406929 4.081489 4.409634 1.526150 20 H 3.764201 3.956633 4.767172 4.774795 2.981361 21 H 3.299267 3.223868 4.327439 5.261145 2.157831 22 O 5.071267 5.227938 5.827020 6.047423 1.258400 23 O 5.786893 6.327187 6.583941 4.904680 3.497330 16 17 18 19 20 16 O 0.000000 17 C 1.464160 0.000000 18 C 2.449345 1.525884 0.000000 19 C 2.450016 2.308626 1.316353 0.000000 20 H 3.182749 2.153604 1.070000 1.900563 0.000000 21 H 3.198188 3.002647 1.911420 1.070000 1.890144 22 O 2.417555 3.497273 3.502058 2.473133 4.076008 23 O 2.416942 1.258400 2.472792 3.503223 2.808787 21 22 23 21 H 0.000000 22 O 2.805535 0.000000 23 O 4.100564 4.674280 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 1.684933 -0.625989 1.369078 2 6 0 1.390058 -1.308845 0.206835 3 6 0 1.470758 1.315764 0.147418 4 6 0 1.790344 0.708664 1.324503 5 1 0 1.834338 -1.153761 2.287792 6 1 0 1.474398 2.366997 0.346908 7 1 0 1.338179 -2.346770 0.461631 8 6 0 2.398291 0.763654 -0.994018 9 1 0 1.877072 0.984468 -1.902022 10 1 0 3.379922 1.187253 -1.037192 11 6 0 2.562744 -0.857769 -0.729467 12 1 0 2.630522 -1.372350 -1.665156 13 1 0 3.445238 -1.047640 -0.154964 14 1 0 2.092069 1.274285 2.181204 15 6 0 -1.846927 -1.136343 -0.062589 16 8 0 -2.548910 0.000575 0.537765 17 6 0 -1.826884 1.141223 -0.029126 18 6 0 -0.564888 0.659224 -0.738610 19 6 0 -0.573218 -0.657021 -0.753277 20 1 0 -0.571385 0.949736 -1.768397 21 1 0 -0.562016 -0.940312 -1.785033 22 8 0 -2.236792 -2.331919 -0.015970 23 8 0 -2.195499 2.341684 0.052048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314851 0.6571159 0.5211984 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 775.5272376090 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.12D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.534334996 A.U. after 16 cycles NFock= 16 Conv=0.63D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.21D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 8.71D-02 6.22D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 9.11D-04 4.30D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.68D-06 1.88D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 3.04D-09 5.98D-06. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 2.41D-12 1.51D-07. 9 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 2.17D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22190 -19.16018 -19.15832 -10.34169 -10.33972 Alpha occ. eigenvalues -- -10.22748 -10.22726 -10.22569 -10.22096 -10.21921 Alpha occ. eigenvalues -- -10.21862 -10.20456 -10.20206 -1.09356 -1.03147 Alpha occ. eigenvalues -- -1.00247 -0.88610 -0.84756 -0.77473 -0.75868 Alpha occ. eigenvalues -- -0.66477 -0.63601 -0.62943 -0.59188 -0.58842 Alpha occ. eigenvalues -- -0.54428 -0.50673 -0.49901 -0.48352 -0.46163 Alpha occ. eigenvalues -- -0.44622 -0.44166 -0.43324 -0.42409 -0.40979 Alpha occ. eigenvalues -- -0.40707 -0.40491 -0.39491 -0.37278 -0.36510 Alpha occ. eigenvalues -- -0.35529 -0.33247 -0.31678 -0.29556 -0.27542 Alpha occ. eigenvalues -- -0.27314 -0.24989 Alpha virt. eigenvalues -- -0.08024 -0.07698 0.00045 0.00788 0.06811 Alpha virt. eigenvalues -- 0.07644 0.08575 0.10674 0.11670 0.12561 Alpha virt. eigenvalues -- 0.13358 0.14271 0.14588 0.16990 0.18101 Alpha virt. eigenvalues -- 0.18532 0.20245 0.20463 0.22034 0.23197 Alpha virt. eigenvalues -- 0.25130 0.27698 0.28784 0.30869 0.34197 Alpha virt. eigenvalues -- 0.36835 0.39512 0.42572 0.44007 0.45341 Alpha virt. eigenvalues -- 0.48855 0.51896 0.52797 0.53981 0.54436 Alpha virt. eigenvalues -- 0.57028 0.57517 0.58085 0.58431 0.60776 Alpha virt. eigenvalues -- 0.61410 0.62738 0.63393 0.65731 0.66878 Alpha virt. eigenvalues -- 0.67566 0.69341 0.72763 0.74384 0.76824 Alpha virt. eigenvalues -- 0.77411 0.77681 0.80498 0.80721 0.82648 Alpha virt. eigenvalues -- 0.83975 0.84941 0.85569 0.86576 0.87666 Alpha virt. eigenvalues -- 0.88452 0.89487 0.90892 0.91733 0.92317 Alpha virt. eigenvalues -- 0.94578 0.94607 0.95053 0.96757 0.99266 Alpha virt. eigenvalues -- 1.00600 1.02071 1.03057 1.04356 1.06758 Alpha virt. eigenvalues -- 1.07816 1.08743 1.11075 1.12751 1.18969 Alpha virt. eigenvalues -- 1.19776 1.22498 1.29755 1.33589 1.36112 Alpha virt. eigenvalues -- 1.38344 1.41911 1.43432 1.43913 1.45148 Alpha virt. eigenvalues -- 1.49388 1.53168 1.54739 1.56798 1.63260 Alpha virt. eigenvalues -- 1.67497 1.69453 1.70531 1.72216 1.74329 Alpha virt. eigenvalues -- 1.75467 1.77157 1.78913 1.79619 1.80695 Alpha virt. eigenvalues -- 1.83002 1.84365 1.84710 1.85420 1.88653 Alpha virt. eigenvalues -- 1.90906 1.91911 1.93365 1.93682 1.96792 Alpha virt. eigenvalues -- 1.98182 1.99216 2.01684 2.06725 2.13096 Alpha virt. eigenvalues -- 2.14487 2.17589 2.20410 2.20671 2.22717 Alpha virt. eigenvalues -- 2.25761 2.27875 2.32873 2.33535 2.33929 Alpha virt. eigenvalues -- 2.37203 2.37802 2.41939 2.42554 2.44359 Alpha virt. eigenvalues -- 2.45777 2.50779 2.55052 2.55219 2.59245 Alpha virt. eigenvalues -- 2.59636 2.60459 2.61630 2.65445 2.68640 Alpha virt. eigenvalues -- 2.70568 2.73552 2.77695 2.80815 2.89759 Alpha virt. eigenvalues -- 2.90168 2.92919 3.01585 3.05621 3.15939 Alpha virt. eigenvalues -- 3.89462 4.01564 4.11765 4.11809 4.18310 Alpha virt. eigenvalues -- 4.23695 4.31681 4.40413 4.44975 4.48501 Alpha virt. eigenvalues -- 4.51253 4.68538 4.83500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.940710 0.466489 -0.039992 0.567588 0.374561 0.010815 2 C 0.466489 5.018224 -0.025772 -0.051177 -0.054925 0.000224 3 C -0.039992 -0.025772 4.972898 0.500675 0.007416 0.366348 4 C 0.567588 -0.051177 0.500675 4.886611 -0.053873 -0.054096 5 H 0.374561 -0.054925 0.007416 -0.053873 0.585091 -0.000272 6 H 0.010815 0.000224 0.366348 -0.054096 -0.000272 0.585019 7 H -0.051863 0.368808 0.000265 0.010357 -0.010778 -0.000018 8 C -0.046810 -0.025475 0.365285 -0.039959 0.000125 -0.039079 9 H 0.002368 -0.002282 -0.045402 0.004882 0.000022 0.001093 10 H 0.000546 0.003035 -0.023662 -0.005471 0.000009 -0.002542 11 C -0.045542 0.362446 -0.036335 -0.043013 0.006316 0.004573 12 H 0.006287 -0.026531 0.001747 0.002374 -0.000310 -0.000069 13 H -0.011846 -0.049080 -0.000296 -0.000631 0.001339 -0.000060 14 H -0.055576 0.008013 -0.056374 0.375026 -0.008763 -0.011582 15 C -0.000350 -0.000067 0.000415 -0.000077 0.000091 -0.000007 16 O 0.000106 -0.000109 -0.000005 0.000051 -0.000001 0.000002 17 C 0.000013 0.000550 -0.000123 -0.000352 0.000002 -0.000276 18 C -0.016620 -0.019688 0.159786 -0.001105 -0.000131 -0.010406 19 C 0.000926 0.151541 -0.018386 -0.013359 0.001285 0.001059 20 H 0.000350 0.001871 -0.005481 0.000010 0.000005 0.000135 21 H 0.000142 -0.005023 0.001436 0.000220 -0.000014 -0.000053 22 O -0.000040 -0.000932 -0.000006 0.000009 -0.000007 0.000000 23 O 0.000019 -0.000005 -0.000976 -0.000030 0.000000 0.000457 7 8 9 10 11 12 1 C -0.051863 -0.046810 0.002368 0.000546 -0.045542 0.006287 2 C 0.368808 -0.025475 -0.002282 0.003035 0.362446 -0.026531 3 C 0.000265 0.365285 -0.045402 -0.023662 -0.036335 0.001747 4 C 0.010357 -0.039959 0.004882 -0.005471 -0.043013 0.002374 5 H -0.010778 0.000125 0.000022 0.000009 0.006316 -0.000310 6 H -0.000018 -0.039079 0.001093 -0.002542 0.004573 -0.000069 7 H 0.579578 0.004062 -0.000100 -0.000088 -0.040635 -0.001212 8 C 0.004062 5.066322 0.356865 0.379327 0.334282 -0.025375 9 H -0.000100 0.356865 0.584020 -0.037819 -0.022220 -0.003615 10 H -0.000088 0.379327 -0.037819 0.553430 -0.033660 0.002150 11 C -0.040635 0.334282 -0.022220 -0.033660 5.086175 0.359011 12 H -0.001212 -0.025375 -0.003615 0.002150 0.359011 0.567105 13 H -0.000456 -0.029991 0.003859 -0.006923 0.386905 -0.038797 14 H -0.000198 0.007298 -0.000331 0.000175 -0.000504 0.000018 15 C -0.000406 -0.000011 0.000017 0.000001 0.000259 -0.000002 16 O 0.000004 -0.000004 0.000000 0.000000 -0.000002 0.000000 17 C -0.000014 0.000404 0.000148 -0.000008 -0.000001 -0.000001 18 C 0.001221 -0.010074 -0.004185 0.001322 -0.007343 0.000544 19 C -0.011106 -0.009569 0.002733 0.000083 -0.003985 -0.000562 20 H -0.000065 -0.003186 0.004555 0.000048 0.000208 -0.000070 21 H 0.000052 0.000324 -0.000440 0.000018 -0.001427 0.000765 22 O 0.000612 0.000000 0.000000 0.000000 0.000012 0.000000 23 O 0.000000 0.000014 -0.000005 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.011846 -0.055576 -0.000350 0.000106 0.000013 -0.016620 2 C -0.049080 0.008013 -0.000067 -0.000109 0.000550 -0.019688 3 C -0.000296 -0.056374 0.000415 -0.000005 -0.000123 0.159786 4 C -0.000631 0.375026 -0.000077 0.000051 -0.000352 -0.001105 5 H 0.001339 -0.008763 0.000091 -0.000001 0.000002 -0.000131 6 H -0.000060 -0.011582 -0.000007 0.000002 -0.000276 -0.010406 7 H -0.000456 -0.000198 -0.000406 0.000004 -0.000014 0.001221 8 C -0.029991 0.007298 -0.000011 -0.000004 0.000404 -0.010074 9 H 0.003859 -0.000331 0.000017 0.000000 0.000148 -0.004185 10 H -0.006923 0.000175 0.000001 0.000000 -0.000008 0.001322 11 C 0.386905 -0.000504 0.000259 -0.000002 -0.000001 -0.007343 12 H -0.038797 0.000018 -0.000002 0.000000 -0.000001 0.000544 13 H 0.575353 -0.000377 -0.000004 0.000000 0.000002 -0.000030 14 H -0.000377 0.590427 -0.000002 0.000000 0.000048 0.001113 15 C -0.000004 -0.000002 4.448730 0.197059 -0.032939 -0.055748 16 O 0.000000 0.000000 0.197059 8.319608 0.193699 -0.079988 17 C 0.000002 0.000048 -0.032939 0.193699 4.451404 0.339985 18 C -0.000030 0.001113 -0.055748 -0.079988 0.339985 5.403458 19 C 0.001423 -0.000196 0.336711 -0.078618 -0.056333 0.247886 20 H 0.000016 -0.000015 0.007428 0.001998 -0.035336 0.370631 21 H 0.000005 0.000004 -0.035657 0.002086 0.007191 -0.052675 22 O 0.000000 0.000000 0.533785 -0.043556 -0.000504 0.005973 23 O 0.000000 -0.000006 -0.000556 -0.043534 0.535114 -0.066460 19 20 21 22 23 1 C 0.000926 0.000350 0.000142 -0.000040 0.000019 2 C 0.151541 0.001871 -0.005023 -0.000932 -0.000005 3 C -0.018386 -0.005481 0.001436 -0.000006 -0.000976 4 C -0.013359 0.000010 0.000220 0.000009 -0.000030 5 H 0.001285 0.000005 -0.000014 -0.000007 0.000000 6 H 0.001059 0.000135 -0.000053 0.000000 0.000457 7 H -0.011106 -0.000065 0.000052 0.000612 0.000000 8 C -0.009569 -0.003186 0.000324 0.000000 0.000014 9 H 0.002733 0.004555 -0.000440 0.000000 -0.000005 10 H 0.000083 0.000048 0.000018 0.000000 0.000000 11 C -0.003985 0.000208 -0.001427 0.000012 0.000000 12 H -0.000562 -0.000070 0.000765 0.000000 0.000000 13 H 0.001423 0.000016 0.000005 0.000000 0.000000 14 H -0.000196 -0.000015 0.000004 0.000000 -0.000006 15 C 0.336711 0.007428 -0.035657 0.533785 -0.000556 16 O -0.078618 0.001998 0.002086 -0.043556 -0.043534 17 C -0.056333 -0.035336 0.007191 -0.000504 0.535114 18 C 0.247886 0.370631 -0.052675 0.005973 -0.066460 19 C 5.391403 -0.055460 0.373376 -0.066244 0.005963 20 H -0.055460 0.558310 -0.018998 -0.000165 -0.000544 21 H 0.373376 -0.018998 0.552093 -0.000400 -0.000160 22 O -0.066244 -0.000165 -0.000400 8.025610 -0.000015 23 O 0.005963 -0.000544 -0.000160 -0.000015 8.025805 Mulliken charges: 1 1 C -0.102282 2 C -0.120136 3 C -0.123459 4 C -0.084660 5 H 0.152814 6 H 0.148736 7 H 0.151979 8 C -0.284775 9 H 0.155838 10 H 0.170029 11 C -0.305520 12 H 0.156544 13 H 0.169589 14 H 0.151802 15 C 0.601332 16 O -0.468795 17 C 0.597327 18 C -0.207466 19 C -0.200572 20 H 0.173753 21 H 0.177136 22 O -0.454133 23 O -0.455083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050533 2 C 0.031843 3 C 0.025278 4 C 0.067142 8 C 0.041091 11 C 0.020613 15 C 0.601332 16 O -0.468795 17 C 0.597327 18 C -0.033713 19 C -0.023435 22 O -0.454133 23 O -0.455083 APT charges: 1 1 C -0.420226 2 C -0.727074 3 C -0.804651 4 C -0.341572 5 H 0.596134 6 H 0.535942 7 H 0.525650 8 C -0.850274 9 H 0.270424 10 H 0.719339 11 C -0.968812 12 H 0.508726 13 H 0.570686 14 H 0.635502 15 C -0.319304 16 O -0.188232 17 C -0.312548 18 C -0.603585 19 C -0.596517 20 H 0.475762 21 H 0.485999 22 O 0.409751 23 O 0.398880 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.175908 2 C -0.201424 3 C -0.268709 4 C 0.293930 8 C 0.139489 11 C 0.110600 15 C -0.319304 16 O -0.188232 17 C -0.312548 18 C -0.127822 19 C -0.110519 22 O 0.409751 23 O 0.398880 Electronic spatial extent (au): = 2257.2776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5482 Y= -0.0568 Z= -1.0191 Tot= 6.6272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.9134 YY= -85.5464 ZZ= -67.8950 XY= 0.1483 XZ= 5.0562 YZ= -0.4534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1284 YY= -7.7615 ZZ= 9.8900 XY= 0.1483 XZ= 5.0562 YZ= -0.4534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.5891 YYY= -0.2305 ZZZ= 0.9836 XYY= 33.6576 XXY= 1.3405 XXZ= -5.1092 XZZ= -2.8026 YZZ= -0.3746 YYZ= 5.0411 XYZ= 0.4489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1744.6932 YYYY= -873.5900 ZZZZ= -343.8296 XXXY= 2.2880 XXXZ= 14.2454 YYYX= 1.7911 YYYZ= -0.6555 ZZZX= 13.6797 ZZZY= 0.6666 XXYY= -478.7052 XXZZ= -329.6207 YYZZ= -183.3264 XXYZ= -1.3942 YYXZ= 6.7509 ZZXY= 0.0037 N-N= 7.755272376090D+02 E-N=-2.978070461806D+03 KE= 6.068878049589D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 222.415 1.627 236.466 34.861 -1.534 155.099 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013352974 0.000636821 -0.035723562 2 6 -0.008377404 -0.017566818 0.030453442 3 6 0.030744398 0.013848598 0.043154084 4 6 -0.017346867 0.012703558 -0.030851749 5 1 -0.008942123 -0.002461728 -0.013024608 6 1 0.028725341 -0.000172959 0.009476052 7 1 -0.001851647 -0.025190326 0.009215034 8 6 -0.020253592 -0.043824149 -0.033816410 9 1 0.006604813 -0.011215082 0.016905445 10 1 0.000607937 0.018382208 0.000969795 11 6 0.057334958 -0.004815187 -0.016002344 12 1 0.001177852 -0.013197124 0.010916766 13 1 -0.009603810 0.009747893 0.008280354 14 1 0.002876106 0.007380095 -0.015826924 15 6 -0.058817914 -0.050398714 -0.016242492 16 8 -0.004820500 0.009269005 0.057263148 17 6 0.049983769 0.054997182 -0.024355004 18 6 0.073342854 0.076413505 -0.030395944 19 6 -0.082712056 -0.067033909 -0.012593786 20 1 0.021802127 0.032559950 0.011664419 21 1 -0.031522322 -0.017926453 0.015478936 22 8 0.057067514 0.072267199 0.001230043 23 8 -0.072666460 -0.054403566 0.013825304 ------------------------------------------------------------------- Cartesian Forces: Max 0.082712056 RMS 0.033472608 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116440047 RMS 0.019289503 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04237 -0.00822 0.00210 0.00483 0.00565 Eigenvalues --- 0.00817 0.00898 0.01388 0.01430 0.01605 Eigenvalues --- 0.02043 0.02209 0.02502 0.02628 0.03167 Eigenvalues --- 0.03360 0.03450 0.03661 0.03729 0.03962 Eigenvalues --- 0.04077 0.04198 0.04358 0.04685 0.05069 Eigenvalues --- 0.05698 0.05919 0.06030 0.06716 0.07364 Eigenvalues --- 0.07663 0.08820 0.09869 0.10375 0.12422 Eigenvalues --- 0.12730 0.13202 0.14367 0.15810 0.17588 Eigenvalues --- 0.18886 0.21008 0.22047 0.22781 0.23807 Eigenvalues --- 0.24514 0.25628 0.38435 0.38767 0.38964 Eigenvalues --- 0.39178 0.39205 0.39253 0.39381 0.39436 Eigenvalues --- 0.39514 0.39645 0.45477 0.49041 0.51427 Eigenvalues --- 0.60107 0.60387 0.65718 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D37 1 -0.66978 -0.64918 -0.09225 0.09118 0.06961 D85 D2 R1 D6 R23 1 0.06901 0.06836 0.06619 0.06505 0.06446 RFO step: Lambda0=2.654654142D-02 Lambda=-1.24180923D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03758742 RMS(Int)= 0.00306728 Iteration 2 RMS(Cart)= 0.00472038 RMS(Int)= 0.00036505 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00036503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60759 0.04828 0.00000 0.01353 0.01328 2.62087 R2 2.53139 0.03777 0.00000 0.02779 0.02809 2.55948 R3 2.02201 0.01444 0.00000 0.00847 0.00847 2.03048 R4 2.02201 0.01510 0.00000 0.00891 0.00891 2.03092 R5 2.96110 0.00276 0.00000 -0.00533 -0.00560 2.95550 R6 4.30971 -0.04134 0.00000 -0.02947 -0.02988 4.27984 R7 2.57463 0.05602 0.00000 0.01019 0.01072 2.58535 R8 2.02201 0.01584 0.00000 0.00897 0.00897 2.03098 R9 2.96875 -0.00126 0.00000 -0.01979 -0.01956 2.94918 R10 4.37501 -0.04035 0.00000 0.23952 0.23977 4.61478 R11 2.02201 0.01384 0.00000 0.00834 0.00834 2.03035 R12 2.02201 0.01690 0.00000 0.01009 0.01009 2.03210 R13 2.02201 0.01532 0.00000 0.01045 0.01045 2.03246 R14 3.12008 0.00007 0.00000 -0.02333 -0.02336 3.09672 R15 2.02201 0.01688 0.00000 0.01040 0.01040 2.03241 R16 2.02201 0.01420 0.00000 0.00954 0.00954 2.03155 R17 2.76817 -0.02299 0.00000 -0.04005 -0.04001 2.72815 R18 2.88400 -0.02463 0.00000 -0.01102 -0.01110 2.87290 R19 2.37803 -0.09085 0.00000 -0.03773 -0.03773 2.34030 R20 2.76686 -0.02120 0.00000 -0.01294 -0.01283 2.75403 R21 2.88350 -0.02571 0.00000 -0.02962 -0.02960 2.85391 R22 2.37803 -0.09051 0.00000 -0.03997 -0.03997 2.33806 R23 2.48755 0.11644 0.00000 0.03301 0.03264 2.52019 R24 2.02201 0.01579 0.00000 0.00867 0.00867 2.03067 R25 2.02201 0.01469 0.00000 0.00852 0.00852 2.03053 A1 2.07356 -0.00215 0.00000 0.00553 0.00470 2.07826 A2 2.10475 0.00026 0.00000 -0.00052 -0.00011 2.10464 A3 2.10485 0.00185 0.00000 -0.00500 -0.00459 2.10026 A4 1.86484 0.00063 0.00000 0.00793 0.00807 1.87291 A5 1.77308 0.01332 0.00000 0.02509 0.02450 1.79758 A6 1.97917 -0.00043 0.00000 0.00670 0.00687 1.98604 A7 2.04633 0.01462 0.00000 0.01050 0.00988 2.05621 A8 1.91320 -0.00227 0.00000 -0.02246 -0.02256 1.89064 A9 1.88644 -0.02417 0.00000 -0.02290 -0.02278 1.86366 A10 1.85033 0.00428 0.00000 0.02162 0.02083 1.87116 A11 1.90989 0.00821 0.00000 0.03551 0.03381 1.94370 A12 1.99383 -0.00232 0.00000 -0.03692 -0.03624 1.95759 A13 2.07000 0.01110 0.00000 0.01717 0.01608 2.08609 A14 1.93152 -0.00318 0.00000 0.00515 0.00532 1.93684 A15 1.71268 -0.01926 0.00000 -0.04947 -0.04897 1.66371 A16 2.04234 -0.00107 0.00000 0.00428 0.00419 2.04653 A17 2.12026 0.00080 0.00000 -0.00433 -0.00432 2.11594 A18 2.12037 0.00035 0.00000 -0.00021 -0.00021 2.12016 A19 1.83013 0.00269 0.00000 0.01526 0.01514 1.84527 A20 2.01733 -0.01033 0.00000 -0.02138 -0.02119 1.99613 A21 1.86243 0.01492 0.00000 0.01379 0.01371 1.87614 A22 1.90811 0.00208 0.00000 -0.00212 -0.00206 1.90605 A23 1.96834 -0.00709 0.00000 -0.00495 -0.00490 1.96344 A24 1.87954 -0.00249 0.00000 -0.00067 -0.00084 1.87870 A25 1.87958 0.01368 0.00000 0.01540 0.01515 1.89473 A26 2.01694 -0.00401 0.00000 -0.00744 -0.00728 2.00966 A27 1.81866 -0.00203 0.00000 0.00272 0.00271 1.82137 A28 1.91609 -0.00051 0.00000 -0.00003 0.00018 1.91627 A29 1.92031 -0.00929 0.00000 -0.00971 -0.00983 1.91048 A30 1.90916 0.00158 0.00000 -0.00127 -0.00132 1.90783 A31 1.91949 -0.01495 0.00000 -0.00916 -0.00932 1.91016 A32 2.18185 -0.01014 0.00000 -0.01001 -0.00993 2.17192 A33 2.18184 0.02509 0.00000 0.01917 0.01925 2.20110 A34 1.78201 0.04933 0.00000 0.03003 0.03018 1.81219 A35 1.91962 -0.01515 0.00000 -0.01510 -0.01508 1.90454 A36 2.18188 -0.01059 0.00000 -0.01656 -0.01657 2.16530 A37 2.18168 0.02574 0.00000 0.03163 0.03161 2.21329 A38 2.04843 0.00790 0.00000 0.01327 0.01296 2.06139 A39 1.86857 -0.00329 0.00000 -0.04790 -0.04782 1.82074 A40 1.87200 -0.01411 0.00000 -0.01977 -0.01941 1.85259 A41 1.89210 -0.00887 0.00000 0.00423 0.00400 1.89610 A42 1.93554 0.00553 0.00000 0.02276 0.02248 1.95802 A43 1.83457 0.01365 0.00000 0.02727 0.02650 1.86106 A44 2.02436 0.00523 0.00000 -0.02800 -0.02775 1.99660 A45 1.85006 -0.00005 0.00000 0.03896 0.03880 1.88886 A46 1.89786 -0.01370 0.00000 -0.04295 -0.04340 1.85446 A47 1.89050 -0.00908 0.00000 -0.00762 -0.00748 1.88302 A48 1.94118 0.00596 0.00000 0.02455 0.02358 1.96476 A49 1.84982 0.01235 0.00000 0.02083 0.02143 1.87125 D1 -3.12761 -0.00263 0.00000 -0.01833 -0.01837 3.13720 D2 1.00193 -0.02614 0.00000 -0.04628 -0.04626 0.95567 D3 -1.01782 -0.00530 0.00000 -0.03686 -0.03686 -1.05468 D4 0.02234 0.00267 0.00000 -0.01988 -0.01986 0.00247 D5 -2.13131 -0.02084 0.00000 -0.04783 -0.04775 -2.17906 D6 2.13213 0.00000 0.00000 -0.03841 -0.03835 2.09378 D7 0.10667 0.00031 0.00000 -0.00185 -0.00168 0.10499 D8 -3.05692 0.00402 0.00000 -0.01517 -0.01504 -3.07196 D9 -3.04328 -0.00500 0.00000 -0.00028 -0.00017 -3.04345 D10 0.07632 -0.00129 0.00000 -0.01359 -0.01353 0.06278 D11 -1.13875 0.01405 0.00000 0.02174 0.02224 -1.11651 D12 2.99558 0.00684 0.00000 0.01493 0.01526 3.01084 D13 0.90049 0.00857 0.00000 0.01884 0.01915 0.91964 D14 3.11984 -0.00269 0.00000 -0.00988 -0.00982 3.11002 D15 0.97098 -0.00990 0.00000 -0.01669 -0.01679 0.95419 D16 -1.12411 -0.00817 0.00000 -0.01278 -0.01291 -1.13702 D17 0.94807 0.00993 0.00000 0.03203 0.03213 0.98020 D18 -1.20079 0.00272 0.00000 0.02522 0.02515 -1.17563 D19 2.98731 0.00445 0.00000 0.02913 0.02904 3.01635 D20 -1.29907 0.01408 0.00000 0.00293 0.00312 -1.29595 D21 0.79939 0.00572 0.00000 0.00448 0.00419 0.80358 D22 2.78152 0.01362 0.00000 0.02798 0.02689 2.80841 D23 0.78323 0.01302 0.00000 0.00172 0.00207 0.78530 D24 2.88169 0.00466 0.00000 0.00328 0.00314 2.88483 D25 -1.41937 0.01255 0.00000 0.02678 0.02584 -1.39353 D26 3.03261 0.01263 0.00000 -0.01727 -0.01636 3.01625 D27 -1.15212 0.00426 0.00000 -0.01572 -0.01529 -1.16741 D28 0.83001 0.01216 0.00000 0.00778 0.00741 0.83742 D29 2.99899 0.00279 0.00000 -0.00526 -0.00568 2.99331 D30 -0.12060 -0.00093 0.00000 0.00811 0.00777 -0.11284 D31 -1.03264 0.02495 0.00000 0.05425 0.05469 -0.97795 D32 2.13095 0.02123 0.00000 0.06762 0.06814 2.19909 D33 0.86730 0.00520 0.00000 -0.00420 -0.00427 0.86303 D34 -2.25229 0.00147 0.00000 0.00917 0.00918 -2.24311 D35 2.78467 -0.01235 0.00000 -0.04206 -0.04247 2.74221 D36 -1.39642 -0.01391 0.00000 -0.04647 -0.04694 -1.44336 D37 0.69276 -0.01269 0.00000 -0.05058 -0.05137 0.64139 D38 -1.37434 0.00888 0.00000 0.03085 0.03108 -1.34326 D39 0.72775 0.00732 0.00000 0.02644 0.02661 0.75436 D40 2.81693 0.00855 0.00000 0.02233 0.02218 2.83912 D41 0.70166 -0.00338 0.00000 0.01043 0.01052 0.71217 D42 2.80375 -0.00495 0.00000 0.00603 0.00604 2.80979 D43 -1.39026 -0.00372 0.00000 0.00191 0.00162 -1.38864 D44 1.24959 -0.01246 0.00000 -0.03418 -0.03469 1.21490 D45 -0.88078 -0.00355 0.00000 -0.01041 -0.01067 -0.89144 D46 -2.84236 -0.01115 0.00000 -0.01036 -0.01121 -2.85357 D47 -0.83701 -0.01408 0.00000 -0.04052 -0.04048 -0.87749 D48 -2.96737 -0.00517 0.00000 -0.01675 -0.01646 -2.98383 D49 1.35423 -0.01277 0.00000 -0.01670 -0.01700 1.33722 D50 -3.01521 -0.01476 0.00000 -0.03495 -0.03442 -3.04963 D51 1.13761 -0.00584 0.00000 -0.01118 -0.01040 1.12721 D52 -0.82397 -0.01344 0.00000 -0.01113 -0.01095 -0.83492 D53 0.33345 -0.00004 0.00000 0.02203 0.02174 0.35519 D54 2.54284 0.00397 0.00000 0.02323 0.02318 2.56602 D55 -1.63835 -0.00027 0.00000 0.01552 0.01552 -1.62283 D56 -1.66687 -0.00851 0.00000 -0.00202 -0.00226 -1.66913 D57 0.54251 -0.00451 0.00000 -0.00082 -0.00082 0.54170 D58 2.64451 -0.00874 0.00000 -0.00853 -0.00848 2.63603 D59 2.50954 -0.00503 0.00000 0.00415 0.00389 2.51343 D60 -1.56426 -0.00102 0.00000 0.00536 0.00533 -1.55893 D61 0.53773 -0.00526 0.00000 -0.00236 -0.00233 0.53540 D62 0.18595 -0.00292 0.00000 -0.00679 -0.00693 0.17902 D63 -2.95537 -0.00052 0.00000 -0.00719 -0.00740 -2.96277 D64 1.94923 0.00263 0.00000 0.02705 0.02708 1.97630 D65 -0.12725 0.00603 0.00000 0.00068 0.00078 -0.12647 D66 -2.15339 -0.00684 0.00000 -0.03370 -0.03426 -2.18765 D67 -1.19264 0.00022 0.00000 0.02745 0.02755 -1.16509 D68 3.01407 0.00362 0.00000 0.00108 0.00125 3.01533 D69 0.98793 -0.00925 0.00000 -0.03330 -0.03379 0.95414 D70 -0.18196 0.00309 0.00000 0.01198 0.01214 -0.16982 D71 2.95498 0.00178 0.00000 0.00628 0.00663 2.96161 D72 -2.00253 -0.00012 0.00000 0.03452 0.03488 -1.96765 D73 0.11566 -0.00609 0.00000 -0.01633 -0.01628 0.09938 D74 2.12124 0.00821 0.00000 0.03124 0.03115 2.15239 D75 1.14372 0.00132 0.00000 0.04037 0.04074 1.18445 D76 -3.02128 -0.00465 0.00000 -0.01048 -0.01042 -3.03171 D77 -1.01570 0.00965 0.00000 0.03710 0.03701 -0.97869 D78 0.04874 0.00102 0.00000 0.01056 0.01069 0.05943 D79 2.23226 0.00199 0.00000 -0.00398 -0.00374 2.22853 D80 -1.96633 0.01099 0.00000 0.03217 0.03199 -1.93434 D81 -2.17675 -0.00088 0.00000 0.02284 0.02279 -2.15396 D82 0.00677 0.00009 0.00000 0.00830 0.00836 0.01513 D83 2.09135 0.00909 0.00000 0.04446 0.04409 2.13545 D84 2.03578 -0.01015 0.00000 -0.02004 -0.02031 2.01547 D85 -2.06389 -0.00918 0.00000 -0.03458 -0.03473 -2.09862 D86 0.02070 -0.00018 0.00000 0.00157 0.00099 0.02170 Item Value Threshold Converged? Maximum Force 0.116440 0.000450 NO RMS Force 0.019290 0.000300 NO Maximum Displacement 0.182315 0.001800 NO RMS Displacement 0.039585 0.001200 NO Predicted change in Energy=-2.903552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399014 -1.575008 -0.588268 2 6 0 -2.201544 -2.691152 0.210937 3 6 0 -0.350670 -0.783771 0.174426 4 6 0 -1.487111 -0.574031 -0.557854 5 1 0 -3.265864 -1.500451 -1.218765 6 1 0 0.316033 0.033507 -0.032080 7 1 0 -3.029951 -3.355003 0.043427 8 6 0 -0.686924 -1.146827 1.654533 9 1 0 0.172235 -1.675161 2.027443 10 1 0 -0.882309 -0.298516 2.286168 11 6 0 -2.036600 -2.076088 1.639409 12 1 0 -1.996123 -2.790226 2.442574 13 1 0 -2.902916 -1.451501 1.762363 14 1 0 -1.636867 0.333135 -1.113719 15 6 0 -0.325245 -4.626285 -1.526780 16 8 0 0.594365 -4.057782 -2.483506 17 6 0 1.350106 -3.084986 -1.704752 18 6 0 0.701482 -2.924105 -0.350435 19 6 0 -0.287092 -3.812783 -0.243040 20 1 0 1.385275 -3.126060 0.453542 21 1 0 -0.079790 -4.416125 0.621585 22 8 0 -1.028410 -5.623542 -1.738330 23 8 0 2.365599 -2.508432 -2.113588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386903 0.000000 3 C 2.324537 2.658039 0.000000 4 C 1.354418 2.362976 1.368109 0.000000 5 H 1.074484 2.143500 3.309527 2.111639 0.000000 6 H 3.204395 3.717664 1.074747 1.974049 4.073235 7 H 1.991356 1.074716 3.715769 3.236618 2.255692 8 C 2.853900 2.600574 1.560639 2.421373 3.877090 9 H 3.669236 3.157018 2.121716 3.263384 4.731693 10 H 3.491734 3.430987 2.231046 2.920642 4.405739 11 C 2.311919 1.563983 2.580430 2.717733 3.164112 12 H 3.290149 2.243261 3.446430 3.764729 4.084259 13 H 2.407205 2.106082 3.079184 2.856197 3.003540 14 H 2.120844 3.349611 2.135673 1.074414 2.454935 15 C 3.806786 3.207009 4.202341 4.325450 4.302669 16 O 4.326248 4.116408 4.321671 4.491905 4.800093 17 C 4.193146 4.054527 3.423381 3.958544 4.904500 18 C 3.389647 2.965969 2.442035 3.218045 4.303560 19 C 3.096294 2.264791 3.058306 3.468237 3.895126 20 H 4.220423 3.621225 2.928776 3.973207 5.203106 21 H 3.861928 2.765141 3.669785 4.258323 4.694583 22 O 4.426265 3.711441 5.247985 5.205909 4.719748 23 O 5.089148 5.127924 3.948111 4.583186 5.790520 6 7 8 9 10 6 H 0.000000 7 H 4.762700 0.000000 8 C 2.289929 3.600206 0.000000 9 H 2.679899 4.124583 1.075339 0.000000 10 H 2.630691 4.357106 1.075532 1.753326 0.000000 11 C 3.574793 2.273660 1.638713 2.278215 2.215953 12 H 4.409473 2.672767 2.244053 2.473355 2.733801 13 H 3.973275 2.567918 2.239436 3.094648 2.384659 14 H 2.252452 4.108775 3.279619 4.144032 3.539431 15 C 4.935487 3.375966 4.728446 4.646410 5.794695 16 O 4.777616 4.473808 5.219074 5.118959 6.249995 17 C 3.686752 4.723763 4.380725 4.159840 5.354954 18 C 2.999565 3.776823 3.017662 2.737565 4.043981 19 C 3.899002 2.795514 3.296661 3.152063 4.370498 20 H 3.370752 4.440138 3.107049 2.460434 4.061460 21 H 4.514773 3.188055 3.481939 3.090766 4.513267 22 O 6.059787 3.510995 5.627531 5.586797 6.676363 23 O 3.872319 5.872083 5.036924 4.759551 5.898346 11 12 13 14 15 11 C 0.000000 12 H 1.075503 0.000000 13 H 1.075049 1.754179 0.000000 14 H 3.680198 4.746754 3.613815 0.000000 15 C 4.411009 4.681744 5.248058 5.146535 0.000000 16 O 5.277075 5.708205 6.086961 5.112228 1.443677 17 C 4.865292 5.337083 5.725152 4.577650 2.283436 18 C 3.489370 3.885344 4.429917 4.081678 2.309843 19 C 3.101694 3.343492 4.054606 4.446191 1.520273 20 H 3.770670 3.937371 4.785994 4.853420 3.016327 21 H 3.215718 3.103527 4.249754 5.290675 2.172531 22 O 5.001000 5.142383 5.759735 6.020163 1.238433 23 O 5.800971 6.313688 6.625508 5.009389 3.474232 16 17 18 19 20 16 O 0.000000 17 C 1.457372 0.000000 18 C 2.417994 1.510222 0.000000 19 C 2.420058 2.312295 1.333627 0.000000 20 H 3.181178 2.158972 1.074587 1.937427 0.000000 21 H 3.197575 3.037825 1.944565 1.074510 1.959316 22 O 2.374930 3.478898 3.493671 2.462578 4.107017 23 O 2.382141 1.237250 2.459833 3.498150 2.816498 21 22 23 21 H 0.000000 22 O 2.815481 0.000000 23 O 4.135262 4.622124 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 1.669300 -0.643489 1.373525 2 6 0 1.372149 -1.304235 0.190894 3 6 0 1.556632 1.347367 0.178840 4 6 0 1.826673 0.701618 1.354344 5 1 0 1.779870 -1.189773 2.292145 6 1 0 1.585383 2.402400 0.381723 7 1 0 1.293867 -2.351212 0.420513 8 6 0 2.403659 0.766843 -0.996375 9 1 0 1.865497 1.014736 -1.893751 10 1 0 3.401740 1.162243 -1.061674 11 6 0 2.524528 -0.850852 -0.764360 12 1 0 2.554994 -1.353799 -1.714530 13 1 0 3.424599 -1.068106 -0.218097 14 1 0 2.119292 1.240944 2.236312 15 6 0 -1.820652 -1.141630 -0.063037 16 8 0 -2.526804 -0.025824 0.520513 17 6 0 -1.853845 1.141393 -0.035064 18 6 0 -0.603500 0.695453 -0.755166 19 6 0 -0.569834 -0.637713 -0.764999 20 1 0 -0.592410 1.010971 -1.782328 21 1 0 -0.520761 -0.947006 -1.792861 22 8 0 -2.192722 -2.320689 0.008382 23 8 0 -2.273316 2.300271 0.073722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302032 0.6529065 0.5211411 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 774.9415626165 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.19D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.003930 -0.001475 -0.001917 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.563331299 A.U. after 14 cycles NFock= 14 Conv=0.84D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008104441 0.000020864 -0.028032531 2 6 -0.009577538 -0.010077847 0.024008623 3 6 0.016235797 0.019811011 0.036061089 4 6 -0.012986977 0.005678191 -0.023651945 5 1 -0.005225422 -0.003169390 -0.011592319 6 1 0.024555024 -0.001933685 0.009837862 7 1 0.000714576 -0.021654644 0.009493280 8 6 -0.015516570 -0.039585734 -0.030766592 9 1 0.004559978 -0.008492370 0.014346795 10 1 0.000944023 0.014613754 0.000585613 11 6 0.049688801 -0.003065133 -0.014470112 12 1 0.001047382 -0.010456770 0.007766544 13 1 -0.007534693 0.006789233 0.007850003 14 1 0.003738844 0.004136206 -0.014256797 15 6 -0.045500762 -0.030680589 -0.014001729 16 8 -0.003107005 0.007841726 0.044236848 17 6 0.031843789 0.038866040 -0.020783382 18 6 0.056853940 0.048560174 -0.021135830 19 6 -0.061179475 -0.047110259 -0.008243912 20 1 0.017364377 0.030738206 0.008811909 21 1 -0.029554068 -0.012682049 0.011957557 22 8 0.042799604 0.049512463 0.000811164 23 8 -0.052059183 -0.037659397 0.011167863 ------------------------------------------------------------------- Cartesian Forces: Max 0.061179475 RMS 0.025136171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086154142 RMS 0.014770391 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04207 -0.00776 0.00210 0.00483 0.00568 Eigenvalues --- 0.00818 0.00897 0.01388 0.01432 0.01608 Eigenvalues --- 0.02043 0.02207 0.02500 0.02626 0.03166 Eigenvalues --- 0.03357 0.03443 0.03657 0.03722 0.03961 Eigenvalues --- 0.04076 0.04193 0.04356 0.04681 0.05067 Eigenvalues --- 0.05697 0.05917 0.06029 0.06699 0.07358 Eigenvalues --- 0.07638 0.08818 0.09865 0.10340 0.12421 Eigenvalues --- 0.12727 0.13195 0.14359 0.15806 0.17579 Eigenvalues --- 0.18885 0.21055 0.22044 0.22779 0.23805 Eigenvalues --- 0.24512 0.25632 0.38435 0.38767 0.38964 Eigenvalues --- 0.39178 0.39205 0.39253 0.39381 0.39436 Eigenvalues --- 0.39514 0.39641 0.45456 0.49019 0.51412 Eigenvalues --- 0.60107 0.60640 0.65572 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D37 1 -0.67542 -0.64222 -0.09367 0.09230 0.07246 D2 D85 R1 D6 D31 1 0.07044 0.07015 0.06624 0.06383 -0.06313 RFO step: Lambda0=1.934194198D-02 Lambda=-9.32194913D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.03964418 RMS(Int)= 0.00297426 Iteration 2 RMS(Cart)= 0.00458161 RMS(Int)= 0.00042668 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00042666 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62087 0.03581 0.00000 0.00914 0.00891 2.62978 R2 2.55948 0.02775 0.00000 0.02604 0.02643 2.58591 R3 2.03048 0.01080 0.00000 0.00712 0.00712 2.03760 R4 2.03092 0.01134 0.00000 0.00753 0.00753 2.03845 R5 2.95550 0.00076 0.00000 -0.00819 -0.00850 2.94700 R6 4.27984 -0.03739 0.00000 -0.04922 -0.04954 4.23030 R7 2.58535 0.04193 0.00000 0.00623 0.00682 2.59217 R8 2.03098 0.01187 0.00000 0.00743 0.00743 2.03841 R9 2.94918 -0.00180 0.00000 -0.02023 -0.02000 2.92918 R10 4.61478 -0.03278 0.00000 0.23763 0.23777 4.85255 R11 2.03035 0.01035 0.00000 0.00708 0.00708 2.03743 R12 2.03210 0.01280 0.00000 0.00886 0.00886 2.04095 R13 2.03246 0.01170 0.00000 0.00950 0.00950 2.04196 R14 3.09672 -0.00224 0.00000 -0.02699 -0.02707 3.06965 R15 2.03241 0.01278 0.00000 0.00917 0.00917 2.04157 R16 2.03155 0.01091 0.00000 0.00881 0.00881 2.04036 R17 2.72815 -0.01810 0.00000 -0.03532 -0.03532 2.69284 R18 2.87290 -0.01861 0.00000 -0.00943 -0.00951 2.86339 R19 2.34030 -0.06430 0.00000 -0.02605 -0.02605 2.31425 R20 2.75403 -0.01683 0.00000 -0.01262 -0.01254 2.74150 R21 2.85391 -0.01922 0.00000 -0.02598 -0.02593 2.82798 R22 2.33806 -0.06397 0.00000 -0.02741 -0.02741 2.31065 R23 2.52019 0.08615 0.00000 0.02619 0.02584 2.54603 R24 2.03067 0.01186 0.00000 0.00702 0.00702 2.03769 R25 2.03053 0.01104 0.00000 0.00717 0.00717 2.03770 A1 2.07826 -0.00234 0.00000 0.00425 0.00335 2.08161 A2 2.10464 0.00045 0.00000 0.00000 0.00045 2.10509 A3 2.10026 0.00186 0.00000 -0.00423 -0.00378 2.09648 A4 1.87291 0.00143 0.00000 0.01226 0.01242 1.88533 A5 1.79758 0.01183 0.00000 0.02779 0.02703 1.82461 A6 1.98604 -0.00177 0.00000 0.00350 0.00369 1.98973 A7 2.05621 0.01088 0.00000 0.00832 0.00748 2.06369 A8 1.89064 -0.00211 0.00000 -0.02583 -0.02603 1.86462 A9 1.86366 -0.01958 0.00000 -0.02294 -0.02267 1.84099 A10 1.87116 0.00419 0.00000 0.02496 0.02411 1.89527 A11 1.94370 0.00683 0.00000 0.03576 0.03372 1.97742 A12 1.95759 -0.00305 0.00000 -0.04219 -0.04141 1.91618 A13 2.08609 0.00795 0.00000 0.01404 0.01272 2.09881 A14 1.93684 -0.00296 0.00000 0.00557 0.00570 1.94254 A15 1.66371 -0.01549 0.00000 -0.05129 -0.05070 1.61300 A16 2.04653 -0.00043 0.00000 0.00566 0.00553 2.05206 A17 2.11594 0.00059 0.00000 -0.00469 -0.00467 2.11127 A18 2.12016 -0.00008 0.00000 -0.00146 -0.00144 2.11871 A19 1.84527 0.00278 0.00000 0.01676 0.01663 1.86190 A20 1.99613 -0.00850 0.00000 -0.02243 -0.02222 1.97391 A21 1.87614 0.01170 0.00000 0.01401 0.01389 1.89003 A22 1.90605 0.00121 0.00000 -0.00424 -0.00418 1.90187 A23 1.96344 -0.00579 0.00000 -0.00504 -0.00498 1.95847 A24 1.87870 -0.00161 0.00000 0.00070 0.00052 1.87922 A25 1.89473 0.01066 0.00000 0.01520 0.01497 1.90971 A26 2.00966 -0.00310 0.00000 -0.00778 -0.00762 2.00204 A27 1.82137 -0.00146 0.00000 0.00303 0.00300 1.82437 A28 1.91627 -0.00020 0.00000 0.00041 0.00065 1.91692 A29 1.91048 -0.00728 0.00000 -0.00845 -0.00861 1.90187 A30 1.90783 0.00090 0.00000 -0.00272 -0.00276 1.90507 A31 1.91016 -0.01158 0.00000 -0.00832 -0.00849 1.90168 A32 2.17192 -0.00818 0.00000 -0.00840 -0.00832 2.16361 A33 2.20110 0.01976 0.00000 0.01672 0.01680 2.21790 A34 1.81219 0.03801 0.00000 0.02635 0.02645 1.83864 A35 1.90454 -0.01160 0.00000 -0.01259 -0.01254 1.89199 A36 2.16530 -0.00875 0.00000 -0.01551 -0.01553 2.14977 A37 2.21329 0.02034 0.00000 0.02806 0.02803 2.24132 A38 2.06139 0.00508 0.00000 0.01074 0.01038 2.07177 A39 1.82074 -0.00212 0.00000 -0.04866 -0.04870 1.77204 A40 1.85259 -0.01221 0.00000 -0.02311 -0.02252 1.83007 A41 1.89610 -0.00698 0.00000 0.00328 0.00302 1.89912 A42 1.95802 0.00552 0.00000 0.02541 0.02500 1.98302 A43 1.86106 0.01134 0.00000 0.03037 0.02946 1.89053 A44 1.99660 0.00309 0.00000 -0.03245 -0.03220 1.96440 A45 1.88886 0.00022 0.00000 0.04180 0.04164 1.93050 A46 1.85446 -0.01209 0.00000 -0.04782 -0.04833 1.80613 A47 1.88302 -0.00682 0.00000 -0.00635 -0.00617 1.87685 A48 1.96476 0.00547 0.00000 0.02499 0.02370 1.98847 A49 1.87125 0.01079 0.00000 0.02496 0.02558 1.89682 D1 3.13720 -0.00211 0.00000 -0.01883 -0.01881 3.11839 D2 0.95567 -0.02187 0.00000 -0.04967 -0.04966 0.90601 D3 -1.05468 -0.00486 0.00000 -0.04062 -0.04066 -1.09534 D4 0.00247 0.00172 0.00000 -0.02225 -0.02219 -0.01972 D5 -2.17906 -0.01804 0.00000 -0.05309 -0.05303 -2.23209 D6 2.09378 -0.00103 0.00000 -0.04404 -0.04404 2.04974 D7 0.10499 0.00044 0.00000 -0.00209 -0.00194 0.10305 D8 -3.07196 0.00275 0.00000 -0.01743 -0.01736 -3.08932 D9 -3.04345 -0.00339 0.00000 0.00134 0.00143 -3.04202 D10 0.06278 -0.00108 0.00000 -0.01401 -0.01398 0.04880 D11 -1.11651 0.01279 0.00000 0.02570 0.02624 -1.09027 D12 3.01084 0.00689 0.00000 0.01877 0.01910 3.02994 D13 0.91964 0.00854 0.00000 0.02444 0.02475 0.94439 D14 3.11002 -0.00337 0.00000 -0.01410 -0.01397 3.09605 D15 0.95419 -0.00927 0.00000 -0.02103 -0.02111 0.93307 D16 -1.13702 -0.00763 0.00000 -0.01536 -0.01546 -1.15248 D17 0.98020 0.00784 0.00000 0.03295 0.03310 1.01330 D18 -1.17563 0.00194 0.00000 0.02601 0.02595 -1.14968 D19 3.01635 0.00358 0.00000 0.03169 0.03161 3.04796 D20 -1.29595 0.01170 0.00000 0.00534 0.00559 -1.29036 D21 0.80358 0.00517 0.00000 0.00627 0.00592 0.80950 D22 2.80841 0.01172 0.00000 0.03109 0.02978 2.83818 D23 0.78530 0.01093 0.00000 0.00513 0.00558 0.79088 D24 2.88483 0.00441 0.00000 0.00606 0.00591 2.89074 D25 -1.39353 0.01095 0.00000 0.03088 0.02977 -1.36376 D26 3.01625 0.01019 0.00000 -0.01611 -0.01508 3.00117 D27 -1.16741 0.00367 0.00000 -0.01518 -0.01475 -1.18216 D28 0.83742 0.01022 0.00000 0.00963 0.00911 0.84652 D29 2.99331 0.00205 0.00000 -0.00578 -0.00637 2.98693 D30 -0.11284 -0.00027 0.00000 0.00967 0.00918 -0.10366 D31 -0.97795 0.02132 0.00000 0.06097 0.06147 -0.91647 D32 2.19909 0.01899 0.00000 0.07642 0.07703 2.27612 D33 0.86303 0.00481 0.00000 -0.00338 -0.00351 0.85952 D34 -2.24311 0.00249 0.00000 0.01207 0.01204 -2.23107 D35 2.74221 -0.01144 0.00000 -0.04754 -0.04796 2.69424 D36 -1.44336 -0.01303 0.00000 -0.05451 -0.05501 -1.49838 D37 0.64139 -0.01215 0.00000 -0.05771 -0.05857 0.58283 D38 -1.34326 0.00847 0.00000 0.03648 0.03664 -1.30662 D39 0.75436 0.00688 0.00000 0.02951 0.02959 0.78395 D40 2.83912 0.00776 0.00000 0.02631 0.02603 2.86515 D41 0.71217 -0.00260 0.00000 0.01359 0.01376 0.72593 D42 2.80979 -0.00419 0.00000 0.00662 0.00670 2.81649 D43 -1.38864 -0.00330 0.00000 0.00342 0.00315 -1.38549 D44 1.21490 -0.01106 0.00000 -0.03862 -0.03915 1.17575 D45 -0.89144 -0.00354 0.00000 -0.01184 -0.01215 -0.90359 D46 -2.85357 -0.01045 0.00000 -0.01616 -0.01709 -2.87067 D47 -0.87749 -0.01229 0.00000 -0.04574 -0.04570 -0.92319 D48 -2.98383 -0.00476 0.00000 -0.01896 -0.01870 -3.00253 D49 1.33722 -0.01168 0.00000 -0.02328 -0.02365 1.31358 D50 -3.04963 -0.01202 0.00000 -0.03665 -0.03597 -3.08560 D51 1.12721 -0.00449 0.00000 -0.00987 -0.00897 1.11824 D52 -0.83492 -0.01140 0.00000 -0.01419 -0.01391 -0.84883 D53 0.35519 -0.00019 0.00000 0.02249 0.02218 0.37737 D54 2.56602 0.00319 0.00000 0.02355 0.02352 2.58953 D55 -1.62283 -0.00034 0.00000 0.01524 0.01524 -1.60760 D56 -1.66913 -0.00756 0.00000 -0.00370 -0.00396 -1.67309 D57 0.54170 -0.00418 0.00000 -0.00264 -0.00263 0.53907 D58 2.63603 -0.00771 0.00000 -0.01095 -0.01091 2.62513 D59 2.51343 -0.00446 0.00000 0.00419 0.00390 2.51733 D60 -1.55893 -0.00108 0.00000 0.00526 0.00524 -1.55370 D61 0.53540 -0.00461 0.00000 -0.00306 -0.00304 0.53236 D62 0.17902 -0.00277 0.00000 -0.00809 -0.00826 0.17076 D63 -2.96277 -0.00093 0.00000 -0.00912 -0.00938 -2.97215 D64 1.97630 0.00239 0.00000 0.02938 0.02941 2.00571 D65 -0.12647 0.00500 0.00000 0.00160 0.00168 -0.12479 D66 -2.18765 -0.00713 0.00000 -0.03977 -0.04046 -2.22811 D67 -1.16509 0.00053 0.00000 0.03044 0.03058 -1.13451 D68 3.01533 0.00314 0.00000 0.00265 0.00284 3.01817 D69 0.95414 -0.00899 0.00000 -0.03871 -0.03929 0.91485 D70 -0.16982 0.00296 0.00000 0.01296 0.01316 -0.15666 D71 2.96161 0.00218 0.00000 0.00923 0.00957 2.97118 D72 -1.96765 0.00020 0.00000 0.03836 0.03878 -1.92887 D73 0.09938 -0.00470 0.00000 -0.01598 -0.01597 0.08341 D74 2.15239 0.00811 0.00000 0.03864 0.03858 2.19098 D75 1.18445 0.00123 0.00000 0.04255 0.04295 1.22741 D76 -3.03171 -0.00367 0.00000 -0.01179 -0.01179 -3.04350 D77 -0.97869 0.00914 0.00000 0.04284 0.04276 -0.93593 D78 0.05943 0.00112 0.00000 0.01072 0.01086 0.07030 D79 2.22853 0.00082 0.00000 -0.00707 -0.00681 2.22171 D80 -1.93434 0.00964 0.00000 0.03332 0.03309 -1.90125 D81 -2.15396 0.00032 0.00000 0.02576 0.02571 -2.12825 D82 0.01513 0.00001 0.00000 0.00797 0.00803 0.02316 D83 2.13545 0.00884 0.00000 0.04836 0.04794 2.18339 D84 2.01547 -0.00892 0.00000 -0.02376 -0.02408 1.99139 D85 -2.09862 -0.00922 0.00000 -0.04155 -0.04176 -2.14038 D86 0.02170 -0.00040 0.00000 -0.00115 -0.00185 0.01984 Item Value Threshold Converged? Maximum Force 0.086154 0.000450 NO RMS Force 0.014770 0.000300 NO Maximum Displacement 0.176713 0.001800 NO RMS Displacement 0.041228 0.001200 NO Predicted change in Energy=-2.391301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389979 -1.583229 -0.616827 2 6 0 -2.184824 -2.692661 0.197834 3 6 0 -0.380342 -0.702253 0.206061 4 6 0 -1.503425 -0.542137 -0.565078 5 1 0 -3.238542 -1.538809 -1.280601 6 1 0 0.284422 0.127020 0.021808 7 1 0 -2.994947 -3.384720 0.029455 8 6 0 -0.691924 -1.145633 1.658302 9 1 0 0.183079 -1.666786 2.017781 10 1 0 -0.902990 -0.316688 2.318536 11 6 0 -2.006204 -2.099809 1.629134 12 1 0 -1.942718 -2.835324 2.417900 13 1 0 -2.885038 -1.491472 1.781949 14 1 0 -1.661571 0.350698 -1.148402 15 6 0 -0.361670 -4.606082 -1.512107 16 8 0 0.566076 -4.070296 -2.451687 17 6 0 1.364401 -3.118203 -1.702798 18 6 0 0.745281 -2.941811 -0.351839 19 6 0 -0.286919 -3.799328 -0.231669 20 1 0 1.429031 -3.118142 0.463099 21 1 0 -0.138350 -4.396715 0.653650 22 8 0 -1.088202 -5.565494 -1.738905 23 8 0 2.374022 -2.593317 -2.150307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391619 0.000000 3 C 2.343482 2.686624 0.000000 4 C 1.368403 2.381406 1.371717 0.000000 5 H 1.078252 2.151155 3.328558 2.125079 0.000000 6 H 3.238090 3.752168 1.078681 1.997149 4.108836 7 H 2.007246 1.078701 3.750064 3.264718 2.276614 8 C 2.872472 2.599041 1.550055 2.442572 3.908580 9 H 3.683582 3.157783 2.128403 3.283336 4.754282 10 H 3.525850 3.433034 2.210061 2.954078 4.461184 11 C 2.336339 1.559487 2.573272 2.737461 3.209351 12 H 3.313209 2.237780 3.447208 3.788118 4.127834 13 H 2.451046 2.107741 3.062644 2.884203 3.083247 14 H 2.133828 3.368706 2.141220 1.078161 2.464660 15 C 3.748761 3.147852 4.265248 4.326213 4.211669 16 O 4.276737 4.060208 4.393524 4.504445 4.717519 17 C 4.198911 4.048517 3.539024 4.019322 4.884651 18 C 3.427218 2.991611 2.567859 3.295540 4.324565 19 C 3.079335 2.238577 3.129251 3.492898 3.862936 20 H 4.255237 3.648472 3.029261 4.036365 5.226951 21 H 3.820949 2.701782 3.729337 4.266907 4.638981 22 O 4.337294 3.634103 5.285364 5.175363 4.587830 23 O 5.105639 5.129007 4.088413 4.664213 5.776612 6 7 8 9 10 6 H 0.000000 7 H 4.804856 0.000000 8 C 2.291507 3.601468 0.000000 9 H 2.685501 4.123663 1.080026 0.000000 10 H 2.623315 4.362224 1.080559 1.758625 0.000000 11 C 3.576203 2.277626 1.624388 2.265285 2.207233 12 H 4.413263 2.667150 2.235293 2.458575 2.726616 13 H 3.970275 2.582189 2.223655 3.082157 2.365704 14 H 2.281735 4.137461 3.325178 4.183024 3.611164 15 C 5.017229 3.286684 4.704813 4.625616 5.776309 16 O 4.880058 4.393969 5.198868 5.089174 6.245218 17 C 3.830417 4.698473 4.406416 4.164714 5.400062 18 C 3.125656 3.785613 3.054911 2.748974 4.091328 19 C 3.975787 2.752000 3.283004 3.135070 4.360260 20 H 3.469286 4.453167 3.133329 2.464927 4.090123 21 H 4.587171 3.094172 3.447507 3.068662 4.472487 22 O 6.114648 3.393899 5.588669 5.561364 6.636798 23 O 4.060141 5.848377 5.099148 4.799130 5.991027 11 12 13 14 15 11 C 0.000000 12 H 1.080354 0.000000 13 H 1.079711 1.760210 0.000000 14 H 3.720008 4.790437 3.671160 0.000000 15 C 4.342038 4.591323 5.188351 5.137285 0.000000 16 O 5.210810 5.615343 6.040214 5.119194 1.424988 17 C 4.847667 5.291239 5.731269 4.636501 2.286803 18 C 3.493407 3.861105 4.453734 4.155486 2.311139 19 C 3.050720 3.269739 4.016351 4.466853 1.515243 20 H 3.767954 3.907675 4.795478 4.917480 3.053197 21 H 3.117086 2.967535 4.154249 5.301465 2.187284 22 O 4.919084 5.046092 5.676502 5.973171 1.224646 23 O 5.806385 6.289780 6.658409 5.094806 3.455797 16 17 18 19 20 16 O 0.000000 17 C 1.450737 0.000000 18 C 2.390597 1.496501 0.000000 19 C 2.393638 2.314089 1.347299 0.000000 20 H 3.185478 2.166862 1.078300 1.972613 0.000000 21 H 3.200920 3.073386 1.977008 1.078302 2.031684 22 O 2.341007 3.464938 3.488456 2.456248 4.144251 23 O 2.353925 1.222745 2.451272 3.495174 2.828135 21 22 23 21 H 0.000000 22 O 2.827116 0.000000 23 O 4.174498 4.581493 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 1.639269 -0.662022 1.375796 2 6 0 1.347336 -1.297012 0.172399 3 6 0 1.643945 1.372874 0.213435 4 6 0 1.852388 0.689656 1.384491 5 1 0 1.701042 -1.225428 2.293067 6 1 0 1.698950 2.430568 0.417908 7 1 0 1.238034 -2.351885 0.369610 8 6 0 2.408479 0.769821 -0.992586 9 1 0 1.858257 1.048545 -1.879166 10 1 0 3.421496 1.135961 -1.078289 11 6 0 2.481335 -0.840999 -0.796155 12 1 0 2.474939 -1.328461 -1.760263 13 1 0 3.395767 -1.090519 -0.279115 14 1 0 2.127358 1.202082 2.292369 15 6 0 -1.787870 -1.144589 -0.064710 16 8 0 -2.502566 -0.050352 0.503133 17 6 0 -1.878184 1.140316 -0.041931 18 6 0 -0.638292 0.731033 -0.773142 19 6 0 -0.560876 -0.614031 -0.778121 20 1 0 -0.605049 1.076210 -1.794160 21 1 0 -0.468228 -0.950858 -1.798268 22 8 0 -2.138656 -2.314062 0.030373 23 8 0 -2.344747 2.262353 0.093924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290344 0.6514019 0.5226578 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 775.0920079893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.24D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004444 -0.000736 -0.001762 Ang= -0.55 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.587123764 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004588516 -0.000317646 -0.021214724 2 6 -0.010614007 -0.004368818 0.018364987 3 6 0.004609257 0.023196360 0.029231070 4 6 -0.008745002 0.000836227 -0.017791029 5 1 -0.002079748 -0.003560999 -0.010147957 6 1 0.020550956 -0.003160521 0.009818024 7 1 0.002708329 -0.018243262 0.009406194 8 6 -0.010928034 -0.034911704 -0.027231405 9 1 0.003033214 -0.006090353 0.011850865 10 1 0.001254248 0.011304103 0.000346081 11 6 0.041765085 -0.001515312 -0.012515689 12 1 0.000856208 -0.008037321 0.005233394 13 1 -0.005806491 0.004221447 0.007209471 14 1 0.004518857 0.001545350 -0.012521231 15 6 -0.034308556 -0.015947092 -0.011308101 16 8 -0.001529515 0.006606449 0.032158756 17 6 0.017635200 0.026590313 -0.017098637 18 6 0.043824137 0.027977888 -0.012589068 19 6 -0.044301577 -0.033321878 -0.004546595 20 1 0.013637113 0.028773505 0.006067778 21 1 -0.026918631 -0.008365767 0.008565123 22 8 0.030484347 0.031686262 0.000393660 23 8 -0.035056872 -0.024897229 0.008319031 ------------------------------------------------------------------- Cartesian Forces: Max 0.044301577 RMS 0.018718208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062849373 RMS 0.011119838 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04127 -0.00575 0.00210 0.00485 0.00581 Eigenvalues --- 0.00821 0.00896 0.01389 0.01438 0.01619 Eigenvalues --- 0.02042 0.02201 0.02496 0.02619 0.03161 Eigenvalues --- 0.03345 0.03429 0.03642 0.03702 0.03952 Eigenvalues --- 0.04070 0.04185 0.04349 0.04673 0.05061 Eigenvalues --- 0.05695 0.05909 0.06023 0.06668 0.07342 Eigenvalues --- 0.07600 0.08812 0.09848 0.10268 0.12418 Eigenvalues --- 0.12716 0.13170 0.14349 0.15795 0.17551 Eigenvalues --- 0.18883 0.21125 0.22032 0.22773 0.23798 Eigenvalues --- 0.24506 0.25634 0.38435 0.38767 0.38964 Eigenvalues --- 0.39177 0.39204 0.39253 0.39379 0.39436 Eigenvalues --- 0.39514 0.39635 0.45415 0.48982 0.51371 Eigenvalues --- 0.60107 0.60792 0.65470 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 0.69501 0.61949 -0.09362 0.09328 -0.07485 D2 D85 D31 R1 D6 1 -0.07322 -0.07143 0.06646 -0.06632 -0.05994 RFO step: Lambda0=1.324336245D-02 Lambda=-7.11649186D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.363 Iteration 1 RMS(Cart)= 0.04178494 RMS(Int)= 0.00291778 Iteration 2 RMS(Cart)= 0.00452178 RMS(Int)= 0.00048262 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00048260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62978 0.02569 0.00000 0.00495 0.00474 2.63452 R2 2.58591 0.01990 0.00000 0.02452 0.02496 2.61087 R3 2.03760 0.00774 0.00000 0.00562 0.00562 2.04323 R4 2.03845 0.00820 0.00000 0.00604 0.00604 2.04449 R5 2.94700 -0.00040 0.00000 -0.01025 -0.01060 2.93641 R6 4.23030 -0.03271 0.00000 -0.06581 -0.06605 4.16425 R7 2.59217 0.03020 0.00000 0.00216 0.00278 2.59494 R8 2.03841 0.00856 0.00000 0.00578 0.00578 2.04420 R9 2.92918 -0.00181 0.00000 -0.01889 -0.01863 2.91055 R10 4.85255 -0.02613 0.00000 0.23625 0.23629 5.08884 R11 2.03743 0.00739 0.00000 0.00562 0.00562 2.04305 R12 2.04095 0.00934 0.00000 0.00743 0.00743 2.04838 R13 2.04196 0.00864 0.00000 0.00841 0.00841 2.05037 R14 3.06965 -0.00313 0.00000 -0.02664 -0.02673 3.04291 R15 2.04157 0.00934 0.00000 0.00781 0.00781 2.04939 R16 2.04036 0.00812 0.00000 0.00797 0.00797 2.04832 R17 2.69284 -0.01288 0.00000 -0.02474 -0.02476 2.66808 R18 2.86339 -0.01342 0.00000 -0.00715 -0.00721 2.85618 R19 2.31425 -0.04298 0.00000 -0.01497 -0.01497 2.29927 R20 2.74150 -0.01258 0.00000 -0.01164 -0.01160 2.72990 R21 2.82798 -0.01337 0.00000 -0.01970 -0.01965 2.80833 R22 2.31065 -0.04268 0.00000 -0.01487 -0.01487 2.29578 R23 2.54603 0.06285 0.00000 0.02149 0.02113 2.56716 R24 2.03769 0.00853 0.00000 0.00509 0.00509 2.04278 R25 2.03770 0.00796 0.00000 0.00574 0.00574 2.04344 A1 2.08161 -0.00228 0.00000 0.00356 0.00262 2.08423 A2 2.10509 0.00052 0.00000 0.00001 0.00048 2.10558 A3 2.09648 0.00176 0.00000 -0.00356 -0.00310 2.09338 A4 1.88533 0.00205 0.00000 0.01623 0.01640 1.90173 A5 1.82461 0.01015 0.00000 0.02963 0.02871 1.85332 A6 1.98973 -0.00264 0.00000 0.00123 0.00150 1.99122 A7 2.06369 0.00766 0.00000 0.00611 0.00510 2.06879 A8 1.86462 -0.00212 0.00000 -0.02961 -0.02990 1.83472 A9 1.84099 -0.01535 0.00000 -0.02305 -0.02269 1.81831 A10 1.89527 0.00398 0.00000 0.02782 0.02694 1.92220 A11 1.97742 0.00548 0.00000 0.03462 0.03219 2.00961 A12 1.91618 -0.00348 0.00000 -0.04640 -0.04550 1.87068 A13 2.09881 0.00526 0.00000 0.01039 0.00890 2.10771 A14 1.94254 -0.00269 0.00000 0.00693 0.00698 1.94952 A15 1.61300 -0.01216 0.00000 -0.05413 -0.05346 1.55955 A16 2.05206 0.00009 0.00000 0.00737 0.00720 2.05925 A17 2.11127 0.00040 0.00000 -0.00521 -0.00518 2.10609 A18 2.11871 -0.00044 0.00000 -0.00286 -0.00283 2.11589 A19 1.86190 0.00259 0.00000 0.01581 0.01566 1.87756 A20 1.97391 -0.00680 0.00000 -0.02186 -0.02164 1.95226 A21 1.89003 0.00891 0.00000 0.01416 0.01400 1.90403 A22 1.90187 0.00051 0.00000 -0.00596 -0.00590 1.89596 A23 1.95847 -0.00442 0.00000 -0.00402 -0.00390 1.95456 A24 1.87922 -0.00098 0.00000 0.00144 0.00124 1.88046 A25 1.90971 0.00805 0.00000 0.01415 0.01392 1.92362 A26 2.00204 -0.00241 0.00000 -0.00780 -0.00763 1.99441 A27 1.82437 -0.00097 0.00000 0.00340 0.00334 1.82770 A28 1.91692 0.00013 0.00000 0.00062 0.00089 1.91781 A29 1.90187 -0.00554 0.00000 -0.00650 -0.00669 1.89518 A30 1.90507 0.00033 0.00000 -0.00413 -0.00417 1.90090 A31 1.90168 -0.00862 0.00000 -0.00715 -0.00730 1.89438 A32 2.16361 -0.00613 0.00000 -0.00577 -0.00570 2.15791 A33 2.21790 0.01475 0.00000 0.01292 0.01300 2.23089 A34 1.83864 0.02825 0.00000 0.02087 0.02092 1.85957 A35 1.89199 -0.00839 0.00000 -0.00864 -0.00860 1.88339 A36 2.14977 -0.00677 0.00000 -0.01287 -0.01289 2.13689 A37 2.24132 0.01515 0.00000 0.02149 0.02146 2.26278 A38 2.07177 0.00292 0.00000 0.01015 0.00978 2.08156 A39 1.77204 -0.00135 0.00000 -0.04859 -0.04872 1.72332 A40 1.83007 -0.01033 0.00000 -0.02777 -0.02695 1.80313 A41 1.89912 -0.00550 0.00000 0.00174 0.00151 1.90062 A42 1.98302 0.00520 0.00000 0.02617 0.02562 2.00864 A43 1.89053 0.00945 0.00000 0.03408 0.03301 1.92353 A44 1.96440 0.00147 0.00000 -0.03420 -0.03396 1.93044 A45 1.93050 0.00031 0.00000 0.04334 0.04317 1.97367 A46 1.80613 -0.01041 0.00000 -0.05155 -0.05208 1.75405 A47 1.87685 -0.00492 0.00000 -0.00462 -0.00441 1.87244 A48 1.98847 0.00469 0.00000 0.02225 0.02072 2.00919 A49 1.89682 0.00932 0.00000 0.02820 0.02878 1.92560 D1 3.11839 -0.00157 0.00000 -0.01782 -0.01772 3.10067 D2 0.90601 -0.01798 0.00000 -0.05210 -0.05211 0.85390 D3 -1.09534 -0.00445 0.00000 -0.04311 -0.04316 -1.13850 D4 -0.01972 0.00094 0.00000 -0.02291 -0.02280 -0.04251 D5 -2.23209 -0.01546 0.00000 -0.05719 -0.05719 -2.28928 D6 2.04974 -0.00194 0.00000 -0.04820 -0.04824 2.00150 D7 0.10305 0.00045 0.00000 -0.00282 -0.00269 0.10035 D8 -3.08932 0.00163 0.00000 -0.01824 -0.01824 -3.10756 D9 -3.04202 -0.00206 0.00000 0.00226 0.00236 -3.03966 D10 0.04880 -0.00088 0.00000 -0.01317 -0.01319 0.03561 D11 -1.09027 0.01147 0.00000 0.03007 0.03063 -1.05964 D12 3.02994 0.00670 0.00000 0.02377 0.02407 3.05401 D13 0.94439 0.00829 0.00000 0.03092 0.03120 0.97559 D14 3.09605 -0.00369 0.00000 -0.01747 -0.01725 3.07880 D15 0.93307 -0.00846 0.00000 -0.02377 -0.02381 0.90927 D16 -1.15248 -0.00687 0.00000 -0.01662 -0.01668 -1.16916 D17 1.01330 0.00615 0.00000 0.03482 0.03504 1.04833 D18 -1.14968 0.00139 0.00000 0.02852 0.02848 -1.12120 D19 3.04796 0.00298 0.00000 0.03567 0.03560 3.08356 D20 -1.29036 0.00961 0.00000 0.00578 0.00605 -1.28431 D21 0.80950 0.00453 0.00000 0.00704 0.00667 0.81617 D22 2.83818 0.00990 0.00000 0.03167 0.03023 2.86841 D23 0.79088 0.00914 0.00000 0.00661 0.00712 0.79801 D24 2.89074 0.00406 0.00000 0.00788 0.00775 2.89849 D25 -1.36376 0.00943 0.00000 0.03251 0.03131 -1.33246 D26 3.00117 0.00810 0.00000 -0.01644 -0.01531 2.98585 D27 -1.18216 0.00302 0.00000 -0.01517 -0.01469 -1.19685 D28 0.84652 0.00839 0.00000 0.00946 0.00887 0.85539 D29 2.98693 0.00143 0.00000 -0.00621 -0.00700 2.97994 D30 -0.10366 0.00022 0.00000 0.00936 0.00871 -0.09495 D31 -0.91647 0.01803 0.00000 0.06840 0.06894 -0.84753 D32 2.27612 0.01681 0.00000 0.08396 0.08465 2.36077 D33 0.85952 0.00438 0.00000 -0.00358 -0.00376 0.85577 D34 -2.23107 0.00317 0.00000 0.01199 0.01195 -2.21912 D35 2.69424 -0.01031 0.00000 -0.05373 -0.05416 2.64008 D36 -1.49838 -0.01197 0.00000 -0.06350 -0.06399 -1.56237 D37 0.58283 -0.01140 0.00000 -0.06566 -0.06656 0.51627 D38 -1.30662 0.00786 0.00000 0.04080 0.04082 -1.26579 D39 0.78395 0.00620 0.00000 0.03103 0.03099 0.81494 D40 2.86515 0.00678 0.00000 0.02887 0.02843 2.89358 D41 0.72593 -0.00178 0.00000 0.01627 0.01650 0.74243 D42 2.81649 -0.00344 0.00000 0.00650 0.00667 2.82316 D43 -1.38549 -0.00287 0.00000 0.00434 0.00410 -1.38139 D44 1.17575 -0.00969 0.00000 -0.04010 -0.04070 1.13506 D45 -0.90359 -0.00332 0.00000 -0.01178 -0.01213 -0.91572 D46 -2.87067 -0.00966 0.00000 -0.02147 -0.02251 -2.89318 D47 -0.92319 -0.01064 0.00000 -0.04870 -0.04869 -0.97188 D48 -3.00253 -0.00427 0.00000 -0.02038 -0.02013 -3.02266 D49 1.31358 -0.01060 0.00000 -0.03007 -0.03051 1.28307 D50 -3.08560 -0.00963 0.00000 -0.03552 -0.03473 -3.12033 D51 1.11824 -0.00325 0.00000 -0.00720 -0.00616 1.11208 D52 -0.84883 -0.00959 0.00000 -0.01689 -0.01654 -0.86538 D53 0.37737 -0.00024 0.00000 0.02305 0.02273 0.40010 D54 2.58953 0.00251 0.00000 0.02362 0.02360 2.61313 D55 -1.60760 -0.00038 0.00000 0.01500 0.01501 -1.59259 D56 -1.67309 -0.00646 0.00000 -0.00297 -0.00327 -1.67636 D57 0.53907 -0.00371 0.00000 -0.00240 -0.00240 0.53667 D58 2.62513 -0.00660 0.00000 -0.01103 -0.01099 2.61413 D59 2.51733 -0.00378 0.00000 0.00587 0.00555 2.52288 D60 -1.55370 -0.00104 0.00000 0.00644 0.00642 -1.54728 D61 0.53236 -0.00393 0.00000 -0.00218 -0.00217 0.53019 D62 0.17076 -0.00258 0.00000 -0.00907 -0.00926 0.16149 D63 -2.97215 -0.00128 0.00000 -0.01076 -0.01105 -2.98320 D64 2.00571 0.00199 0.00000 0.03216 0.03214 2.03786 D65 -0.12479 0.00406 0.00000 0.00264 0.00270 -0.12209 D66 -2.22811 -0.00719 0.00000 -0.04368 -0.04439 -2.27250 D67 -1.13451 0.00066 0.00000 0.03393 0.03404 -1.10047 D68 3.01817 0.00273 0.00000 0.00440 0.00460 3.02277 D69 0.91485 -0.00853 0.00000 -0.04191 -0.04249 0.87236 D70 -0.15666 0.00275 0.00000 0.01322 0.01344 -0.14323 D71 2.97118 0.00244 0.00000 0.01158 0.01188 2.98306 D72 -1.92887 0.00059 0.00000 0.04107 0.04151 -1.88736 D73 0.08341 -0.00354 0.00000 -0.01457 -0.01459 0.06882 D74 2.19098 0.00800 0.00000 0.04726 0.04719 2.23817 D75 1.22741 0.00117 0.00000 0.04319 0.04360 1.27101 D76 -3.04350 -0.00296 0.00000 -0.01245 -0.01250 -3.05600 D77 -0.93593 0.00857 0.00000 0.04938 0.04928 -0.88665 D78 0.07030 0.00107 0.00000 0.01036 0.01052 0.08082 D79 2.22171 -0.00016 0.00000 -0.00793 -0.00765 2.21407 D80 -1.90125 0.00816 0.00000 0.03339 0.03318 -1.86806 D81 -2.12825 0.00117 0.00000 0.02528 0.02520 -2.10305 D82 0.02316 -0.00006 0.00000 0.00698 0.00704 0.03020 D83 2.18339 0.00826 0.00000 0.04830 0.04787 2.23125 D84 1.99139 -0.00775 0.00000 -0.02958 -0.03002 1.96136 D85 -2.14038 -0.00898 0.00000 -0.04788 -0.04819 -2.18857 D86 0.01984 -0.00066 0.00000 -0.00656 -0.00736 0.01248 Item Value Threshold Converged? Maximum Force 0.062849 0.000450 NO RMS Force 0.011120 0.000300 NO Maximum Displacement 0.173579 0.001800 NO RMS Displacement 0.043118 0.001200 NO Predicted change in Energy=-1.981950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374951 -1.595256 -0.646404 2 6 0 -2.164369 -2.694764 0.184455 3 6 0 -0.414703 -0.621441 0.239136 4 6 0 -1.517218 -0.514666 -0.572466 5 1 0 -3.199575 -1.582856 -1.345616 6 1 0 0.247638 0.218874 0.079946 7 1 0 -2.951408 -3.417926 0.016802 8 6 0 -0.696420 -1.144307 1.660210 9 1 0 0.195874 -1.654745 2.004055 10 1 0 -0.921944 -0.337765 2.350049 11 6 0 -1.973097 -2.124677 1.617269 12 1 0 -1.883689 -2.880730 2.389606 13 1 0 -2.865623 -1.537904 1.801639 14 1 0 -1.679812 0.361399 -1.184780 15 6 0 -0.403112 -4.580701 -1.496606 16 8 0 0.536371 -4.080173 -2.424115 17 6 0 1.374952 -3.152809 -1.700482 18 6 0 0.783888 -2.959632 -0.350731 19 6 0 -0.290047 -3.781086 -0.219014 20 1 0 1.467708 -3.103799 0.473980 21 1 0 -0.204684 -4.369079 0.684467 22 8 0 -1.159729 -5.503296 -1.734858 23 8 0 2.382616 -2.673853 -2.181251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394127 0.000000 3 C 2.361159 2.713482 0.000000 4 C 1.381611 2.396781 1.373185 0.000000 5 H 1.081228 2.156179 3.345336 2.137549 0.000000 6 H 3.270570 3.783911 1.081742 2.019514 4.142672 7 H 2.023430 1.081897 3.782146 3.291361 2.298967 8 C 2.888130 2.595505 1.540196 2.460691 3.936128 9 H 3.692914 3.156474 2.134352 3.297412 4.770172 10 H 3.559669 3.433491 2.189456 2.987765 4.516170 11 C 2.359235 1.553879 2.566625 2.755885 3.252154 12 H 3.333338 2.230708 3.447728 3.808731 4.167483 13 H 2.497391 2.108404 3.047676 2.915748 3.165242 14 H 2.145126 3.383745 2.143365 1.081136 2.472989 15 C 3.677482 3.079732 4.323039 4.316005 4.102448 16 O 4.220292 4.002248 4.467692 4.512058 4.621369 17 C 4.195096 4.036036 3.656884 4.073925 4.849432 18 C 3.453579 3.008121 2.692898 3.364835 4.330507 19 C 3.050793 2.203625 3.195120 3.507189 3.816648 20 H 4.277499 3.666486 3.124216 4.087596 5.235240 21 H 3.765019 2.625587 3.779843 4.261352 4.566579 22 O 4.234887 3.546958 5.318291 5.134723 4.436478 23 O 5.114056 5.125628 4.230326 4.739091 5.748863 6 7 8 9 10 6 H 0.000000 7 H 4.843985 0.000000 8 C 2.290577 3.599320 0.000000 9 H 2.686135 4.118660 1.083958 0.000000 10 H 2.613644 4.364648 1.085011 1.761722 0.000000 11 C 3.575928 2.278394 1.610241 2.252748 2.198851 12 H 4.414140 2.656840 2.226386 2.444641 2.719043 13 H 3.967731 2.593739 2.209155 3.070405 2.349250 14 H 2.309742 4.164619 3.365736 4.213277 3.682147 15 C 5.093614 3.183750 4.675502 4.601590 5.750517 16 O 4.983522 4.308277 5.178880 5.060369 6.238986 17 C 3.976054 4.662268 4.429324 4.166295 5.441232 18 C 3.252068 3.781210 3.087167 2.755632 4.132586 19 C 4.046993 2.696356 3.263315 3.114399 4.342331 20 H 3.561459 4.453794 3.151222 2.461392 4.108652 21 H 4.649661 2.982442 3.404854 3.044564 4.420421 22 O 6.165827 3.259938 5.544540 5.534300 6.589819 23 O 4.247235 5.816949 5.155268 4.830860 6.075368 11 12 13 14 15 11 C 0.000000 12 H 1.084488 0.000000 13 H 1.083927 1.764393 0.000000 14 H 3.757402 4.830031 3.732586 0.000000 15 C 4.265340 4.492733 5.118690 5.113858 0.000000 16 O 5.143363 5.519716 5.991134 5.116148 1.411888 17 C 4.824310 5.236563 5.731950 4.684782 2.289532 18 C 3.488716 3.825133 4.469109 4.218376 2.312977 19 C 2.991368 3.186727 3.968437 4.474855 1.511427 20 H 3.755654 3.866684 4.795046 4.966484 3.092639 21 H 3.005785 2.818109 4.042798 5.295989 2.200281 22 O 4.828394 4.940969 5.580431 5.913351 1.216723 23 O 5.805393 6.255948 6.685642 5.168078 3.444573 16 17 18 19 20 16 O 0.000000 17 C 1.444600 0.000000 18 C 2.369768 1.486103 0.000000 19 C 2.373793 2.315535 1.358481 0.000000 20 H 3.196819 2.176991 1.080992 2.007152 0.000000 21 H 3.208724 3.108464 2.008843 1.081342 2.107637 22 O 2.318859 3.456962 3.487647 2.453597 4.188076 23 O 2.333525 1.214876 2.447121 3.495635 2.841155 21 22 23 21 H 0.000000 22 O 2.837550 0.000000 23 O 4.216663 4.555571 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 1.599981 -0.680957 1.374792 2 6 0 1.317743 -1.287502 0.151667 3 6 0 1.733605 1.392034 0.252328 4 6 0 1.871690 0.673102 1.414098 5 1 0 1.606268 -1.259381 2.288270 6 1 0 1.816714 2.450871 0.457566 7 1 0 1.173193 -2.347915 0.310193 8 6 0 2.412046 0.773674 -0.984422 9 1 0 1.851144 1.088209 -1.857016 10 1 0 3.438154 1.109367 -1.092414 11 6 0 2.433959 -0.828721 -0.827170 12 1 0 2.389214 -1.295911 -1.804844 13 1 0 3.360155 -1.115676 -0.342697 14 1 0 2.123870 1.158124 2.346843 15 6 0 -1.750999 -1.146548 -0.066747 16 8 0 -2.480765 -0.072278 0.487161 17 6 0 -1.901988 1.137929 -0.048828 18 6 0 -0.668989 0.765484 -0.790109 19 6 0 -0.547442 -0.587549 -0.790200 20 1 0 -0.608916 1.145900 -1.800167 21 1 0 -0.407839 -0.952123 -1.798613 22 8 0 -2.076127 -2.313240 0.049593 23 8 0 -2.410555 2.229626 0.110799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2273770 0.6514718 0.5248823 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 775.5387756994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.27D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004921 -0.000309 -0.001615 Ang= -0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.606814448 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323491 -0.000088481 -0.015308551 2 6 -0.011254522 -0.000269245 0.013642760 3 6 -0.004053140 0.023589981 0.022949473 4 6 -0.005262725 -0.002274272 -0.013284211 5 1 0.000409886 -0.003628912 -0.008714324 6 1 0.016781866 -0.003844419 0.009421661 7 1 0.004079021 -0.015002223 0.008945414 8 6 -0.006890179 -0.029687839 -0.023341278 9 1 0.001941862 -0.004118965 0.009581396 10 1 0.001500172 0.008466321 0.000226157 11 6 0.033970732 -0.000113722 -0.010304676 12 1 0.000706351 -0.006014873 0.003258844 13 1 -0.004295915 0.002166274 0.006393929 14 1 0.005080662 -0.000326624 -0.010721579 15 6 -0.025951930 -0.006952436 -0.009280988 16 8 -0.000925777 0.005273805 0.022578383 17 6 0.009193947 0.018915585 -0.014068521 18 6 0.033144865 0.012733180 -0.006013625 19 6 -0.030615487 -0.023999177 -0.001905281 20 1 0.010522886 0.026570266 0.003551560 21 1 -0.023653122 -0.004987958 0.005515377 22 8 0.022074095 0.020520303 0.000300624 23 8 -0.024180058 -0.016926569 0.006577457 ------------------------------------------------------------------- Cartesian Forces: Max 0.033970732 RMS 0.014192138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044426595 RMS 0.008364782 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04028 -0.00290 0.00210 0.00486 0.00601 Eigenvalues --- 0.00827 0.00893 0.01389 0.01448 0.01640 Eigenvalues --- 0.02041 0.02193 0.02488 0.02612 0.03153 Eigenvalues --- 0.03320 0.03428 0.03619 0.03674 0.03935 Eigenvalues --- 0.04057 0.04177 0.04340 0.04663 0.05053 Eigenvalues --- 0.05689 0.05891 0.06014 0.06643 0.07308 Eigenvalues --- 0.07568 0.08801 0.09812 0.10185 0.12411 Eigenvalues --- 0.12695 0.13127 0.14333 0.15779 0.17500 Eigenvalues --- 0.18880 0.21140 0.22013 0.22761 0.23789 Eigenvalues --- 0.24495 0.25628 0.38434 0.38767 0.38963 Eigenvalues --- 0.39177 0.39204 0.39252 0.39377 0.39436 Eigenvalues --- 0.39513 0.39633 0.45360 0.48943 0.51306 Eigenvalues --- 0.60107 0.60729 0.65362 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 0.72001 0.59012 -0.09365 0.09018 -0.07498 D2 D85 D31 R1 D43 1 -0.07485 -0.07226 0.06762 -0.06635 -0.06101 RFO step: Lambda0=8.434891148D-03 Lambda=-5.54215779D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05174151 RMS(Int)= 0.00141973 Iteration 2 RMS(Cart)= 0.00173388 RMS(Int)= 0.00055922 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00055921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.01779 0.00000 -0.00739 -0.00669 2.62783 R2 2.61087 0.01346 0.00000 0.01736 0.01796 2.62883 R3 2.04323 0.00528 0.00000 0.00436 0.00436 2.04758 R4 2.04449 0.00567 0.00000 0.00414 0.00414 2.04863 R5 2.93641 -0.00086 0.00000 -0.02116 -0.02124 2.91516 R6 4.16425 -0.02738 0.00000 0.20131 0.20142 4.36566 R7 2.59494 0.02091 0.00000 0.00925 0.00917 2.60411 R8 2.04420 0.00590 0.00000 0.00443 0.00443 2.04863 R9 2.91055 -0.00146 0.00000 -0.01072 -0.01096 2.89959 R10 5.08884 -0.02043 0.00000 -0.12525 -0.12540 4.96344 R11 2.04305 0.00505 0.00000 0.00427 0.00427 2.04732 R12 2.04838 0.00657 0.00000 0.00647 0.00647 2.05486 R13 2.05037 0.00613 0.00000 0.00599 0.00599 2.05636 R14 3.04291 -0.00325 0.00000 -0.03132 -0.03184 3.01107 R15 2.04939 0.00657 0.00000 0.00539 0.00539 2.05477 R16 2.04832 0.00580 0.00000 0.00717 0.00717 2.05549 R17 2.66808 -0.00924 0.00000 -0.00584 -0.00598 2.66210 R18 2.85618 -0.00949 0.00000 -0.02582 -0.02554 2.83064 R19 2.29927 -0.02935 0.00000 -0.01763 -0.01763 2.28165 R20 2.72990 -0.00918 0.00000 -0.03609 -0.03645 2.69344 R21 2.80833 -0.00915 0.00000 -0.00217 -0.00225 2.80607 R22 2.29578 -0.02933 0.00000 -0.01488 -0.01488 2.28090 R23 2.56716 0.04443 0.00000 0.01263 0.01279 2.57995 R24 2.04278 0.00583 0.00000 0.00402 0.00402 2.04680 R25 2.04344 0.00546 0.00000 0.00339 0.00339 2.04683 A1 2.08423 -0.00205 0.00000 -0.00711 -0.00722 2.07701 A2 2.10558 0.00052 0.00000 0.00534 0.00527 2.11084 A3 2.09338 0.00154 0.00000 0.00174 0.00166 2.09505 A4 1.90173 0.00243 0.00000 0.03043 0.02911 1.93084 A5 1.85332 0.00841 0.00000 0.04888 0.04731 1.90063 A6 1.99122 -0.00316 0.00000 -0.06192 -0.06150 1.92972 A7 2.06879 0.00498 0.00000 0.01081 0.00885 2.07764 A8 1.83472 -0.00218 0.00000 -0.00418 -0.00377 1.83094 A9 1.81831 -0.01151 0.00000 -0.03428 -0.03342 1.78489 A10 1.92220 0.00366 0.00000 0.02164 0.02204 1.94424 A11 2.00961 0.00427 0.00000 0.02106 0.02037 2.02998 A12 1.87068 -0.00366 0.00000 -0.00845 -0.00897 1.86172 A13 2.10771 0.00299 0.00000 -0.01229 -0.01315 2.09456 A14 1.94952 -0.00243 0.00000 -0.03641 -0.03668 1.91283 A15 1.55955 -0.00915 0.00000 0.00249 0.00326 1.56280 A16 2.05925 0.00041 0.00000 0.00608 0.00514 2.06440 A17 2.10609 0.00025 0.00000 -0.00322 -0.00287 2.10322 A18 2.11589 -0.00064 0.00000 -0.00421 -0.00386 2.11203 A19 1.87756 0.00224 0.00000 0.01217 0.01254 1.89010 A20 1.95226 -0.00521 0.00000 -0.01646 -0.01657 1.93570 A21 1.90403 0.00646 0.00000 0.01316 0.01268 1.91671 A22 1.89596 -0.00004 0.00000 -0.00718 -0.00722 1.88874 A23 1.95456 -0.00316 0.00000 -0.00745 -0.00739 1.94717 A24 1.88046 -0.00050 0.00000 0.00508 0.00522 1.88567 A25 1.92362 0.00581 0.00000 0.01309 0.01321 1.93683 A26 1.99441 -0.00185 0.00000 -0.00342 -0.00378 1.99063 A27 1.82770 -0.00058 0.00000 -0.00384 -0.00362 1.82408 A28 1.91781 0.00038 0.00000 0.00294 0.00317 1.92098 A29 1.89518 -0.00404 0.00000 -0.00466 -0.00498 1.89020 A30 1.90090 -0.00007 0.00000 -0.00494 -0.00495 1.89596 A31 1.89438 -0.00606 0.00000 -0.01059 -0.01012 1.88426 A32 2.15791 -0.00458 0.00000 -0.01302 -0.01327 2.14464 A33 2.23089 0.01064 0.00000 0.02363 0.02338 2.25428 A34 1.85957 0.02016 0.00000 0.01818 0.01811 1.87767 A35 1.88339 -0.00572 0.00000 -0.00201 -0.00211 1.88128 A36 2.13689 -0.00505 0.00000 -0.00709 -0.00705 2.12983 A37 2.26278 0.01077 0.00000 0.00922 0.00926 2.27204 A38 2.08156 0.00126 0.00000 -0.05318 -0.05291 2.02865 A39 1.72332 -0.00077 0.00000 0.04774 0.04748 1.77081 A40 1.80313 -0.00852 0.00000 -0.04313 -0.04392 1.75920 A41 1.90062 -0.00432 0.00000 -0.01105 -0.01059 1.89004 A42 2.00864 0.00464 0.00000 0.03624 0.03419 2.04283 A43 1.92353 0.00783 0.00000 0.02892 0.02956 1.95310 A44 1.93044 0.00030 0.00000 -0.01133 -0.01197 1.91847 A45 1.97367 0.00024 0.00000 -0.04949 -0.04977 1.92390 A46 1.75405 -0.00866 0.00000 -0.01630 -0.01515 1.73890 A47 1.87244 -0.00343 0.00000 0.00802 0.00714 1.87958 A48 2.00919 0.00379 0.00000 0.03203 0.03109 2.04027 A49 1.92560 0.00790 0.00000 0.03383 0.03272 1.95833 D1 3.10067 -0.00100 0.00000 0.00944 0.01064 3.11130 D2 0.85390 -0.01441 0.00000 -0.05659 -0.05722 0.79668 D3 -1.13850 -0.00403 0.00000 -0.01324 -0.01278 -1.15128 D4 -0.04251 0.00034 0.00000 -0.01459 -0.01367 -0.05618 D5 -2.28928 -0.01307 0.00000 -0.08062 -0.08152 -2.37080 D6 2.00150 -0.00269 0.00000 -0.03728 -0.03708 1.96442 D7 0.10035 0.00033 0.00000 0.01041 0.01034 0.11070 D8 -3.10756 0.00064 0.00000 -0.01268 -0.01279 -3.12035 D9 -3.03966 -0.00100 0.00000 0.03427 0.03442 -3.00525 D10 0.03561 -0.00069 0.00000 0.01119 0.01128 0.04689 D11 -1.05964 0.01001 0.00000 0.04893 0.04987 -1.00977 D12 3.05401 0.00626 0.00000 0.03717 0.03789 3.09190 D13 0.97559 0.00776 0.00000 0.04767 0.04838 1.02396 D14 3.07880 -0.00373 0.00000 -0.04005 -0.03986 3.03894 D15 0.90927 -0.00747 0.00000 -0.05181 -0.05184 0.85743 D16 -1.16916 -0.00598 0.00000 -0.04132 -0.04135 -1.21051 D17 1.04833 0.00471 0.00000 -0.01564 -0.01562 1.03271 D18 -1.12120 0.00096 0.00000 -0.02740 -0.02760 -1.14880 D19 3.08356 0.00246 0.00000 -0.01691 -0.01711 3.06645 D20 -1.28431 0.00788 0.00000 0.06258 0.06258 -1.22173 D21 0.81617 0.00386 0.00000 0.03088 0.03134 0.84751 D22 2.86841 0.00820 0.00000 0.03967 0.04038 2.90879 D23 0.79801 0.00765 0.00000 0.06252 0.06231 0.86032 D24 2.89849 0.00362 0.00000 0.03083 0.03106 2.92955 D25 -1.33246 0.00796 0.00000 0.03961 0.04010 -1.29236 D26 2.98585 0.00642 0.00000 0.05537 0.05412 3.03997 D27 -1.19685 0.00239 0.00000 0.02367 0.02287 -1.17398 D28 0.85539 0.00673 0.00000 0.03246 0.03191 0.88730 D29 2.97994 0.00089 0.00000 0.01537 0.01502 2.99495 D30 -0.09495 0.00054 0.00000 0.03855 0.03823 -0.05672 D31 -0.84753 0.01492 0.00000 0.04575 0.04577 -0.80177 D32 2.36077 0.01458 0.00000 0.06894 0.06898 2.42975 D33 0.85577 0.00396 0.00000 0.05219 0.05244 0.90821 D34 -2.21912 0.00362 0.00000 0.07537 0.07566 -2.14346 D35 2.64008 -0.00900 0.00000 -0.02648 -0.02644 2.61365 D36 -1.56237 -0.01068 0.00000 -0.03720 -0.03713 -1.59950 D37 0.51627 -0.01032 0.00000 -0.03251 -0.03279 0.48348 D38 -1.26579 0.00702 0.00000 0.02373 0.02355 -1.24224 D39 0.81494 0.00534 0.00000 0.01300 0.01286 0.82780 D40 2.89358 0.00571 0.00000 0.01770 0.01720 2.91078 D41 0.74243 -0.00105 0.00000 -0.02139 -0.02113 0.72130 D42 2.82316 -0.00273 0.00000 -0.03211 -0.03182 2.79134 D43 -1.38139 -0.00236 0.00000 -0.02742 -0.02748 -1.40887 D44 1.13506 -0.00838 0.00000 -0.02812 -0.02838 1.10667 D45 -0.91572 -0.00307 0.00000 -0.02371 -0.02290 -0.93862 D46 -2.89318 -0.00884 0.00000 -0.05828 -0.05648 -2.94966 D47 -0.97188 -0.00906 0.00000 -0.02758 -0.02841 -1.00029 D48 -3.02266 -0.00375 0.00000 -0.02316 -0.02293 -3.04559 D49 1.28307 -0.00952 0.00000 -0.05773 -0.05650 1.22656 D50 -3.12033 -0.00748 0.00000 -0.00622 -0.00708 -3.12741 D51 1.11208 -0.00217 0.00000 -0.00180 -0.00160 1.11048 D52 -0.86538 -0.00794 0.00000 -0.03638 -0.03518 -0.90055 D53 0.40010 -0.00027 0.00000 -0.01788 -0.01747 0.38264 D54 2.61313 0.00185 0.00000 -0.01064 -0.01026 2.60286 D55 -1.59259 -0.00044 0.00000 -0.01771 -0.01740 -1.60999 D56 -1.67636 -0.00532 0.00000 -0.03700 -0.03682 -1.71317 D57 0.53667 -0.00321 0.00000 -0.02975 -0.02961 0.50706 D58 2.61413 -0.00550 0.00000 -0.03683 -0.03675 2.57739 D59 2.52288 -0.00307 0.00000 -0.02700 -0.02689 2.49599 D60 -1.54728 -0.00096 0.00000 -0.01975 -0.01969 -1.56697 D61 0.53019 -0.00325 0.00000 -0.02683 -0.02683 0.50336 D62 0.16149 -0.00234 0.00000 -0.01460 -0.01485 0.14664 D63 -2.98320 -0.00152 0.00000 -0.00899 -0.00943 -2.99263 D64 2.03786 0.00144 0.00000 -0.04508 -0.04548 1.99237 D65 -0.12209 0.00322 0.00000 0.01798 0.01813 -0.10396 D66 -2.27250 -0.00697 0.00000 -0.05375 -0.05405 -2.32655 D67 -1.10047 0.00060 0.00000 -0.05091 -0.05126 -1.15173 D68 3.02277 0.00238 0.00000 0.01215 0.01235 3.03512 D69 0.87236 -0.00781 0.00000 -0.05957 -0.05983 0.81253 D70 -0.14323 0.00246 0.00000 0.00776 0.00799 -0.13523 D71 2.98306 0.00246 0.00000 0.01561 0.01592 2.99898 D72 -1.88736 0.00087 0.00000 -0.01982 -0.02010 -1.90746 D73 0.06882 -0.00260 0.00000 0.00193 0.00185 0.07067 D74 2.23817 0.00773 0.00000 0.05802 0.05924 2.29741 D75 1.27101 0.00107 0.00000 -0.02822 -0.02869 1.24232 D76 -3.05600 -0.00240 0.00000 -0.00647 -0.00674 -3.06274 D77 -0.88665 0.00793 0.00000 0.04962 0.05065 -0.83600 D78 0.08082 0.00091 0.00000 -0.01088 -0.01083 0.06998 D79 2.21407 -0.00096 0.00000 -0.05104 -0.05119 2.16288 D80 -1.86806 0.00661 0.00000 0.01672 0.01711 -1.85095 D81 -2.10305 0.00174 0.00000 0.02937 0.02940 -2.07366 D82 0.03020 -0.00013 0.00000 -0.01078 -0.01096 0.01924 D83 2.23125 0.00744 0.00000 0.05698 0.05734 2.28860 D84 1.96136 -0.00663 0.00000 -0.02951 -0.02899 1.93237 D85 -2.18857 -0.00850 0.00000 -0.06967 -0.06934 -2.25791 D86 0.01248 -0.00093 0.00000 -0.00191 -0.00104 0.01144 Item Value Threshold Converged? Maximum Force 0.044427 0.000450 NO RMS Force 0.008365 0.000300 NO Maximum Displacement 0.219535 0.001800 NO RMS Displacement 0.051890 0.001200 NO Predicted change in Energy=-1.790713D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383496 -1.615838 -0.664679 2 6 0 -2.233441 -2.674834 0.223994 3 6 0 -0.398826 -0.664561 0.233600 4 6 0 -1.482583 -0.557228 -0.610756 5 1 0 -3.172926 -1.618938 -1.406865 6 1 0 0.302627 0.147987 0.082035 7 1 0 -3.021948 -3.405532 0.084052 8 6 0 -0.689402 -1.173043 1.651834 9 1 0 0.187944 -1.706592 2.009590 10 1 0 -0.883175 -0.343981 2.329507 11 6 0 -1.978486 -2.109484 1.636478 12 1 0 -1.896794 -2.869361 2.409925 13 1 0 -2.850492 -1.493671 1.845081 14 1 0 -1.588316 0.289458 -1.278356 15 6 0 -0.394878 -4.569260 -1.499287 16 8 0 0.518737 -4.005509 -2.411425 17 6 0 1.332398 -3.083074 -1.691301 18 6 0 0.767464 -2.950840 -0.324435 19 6 0 -0.275670 -3.823575 -0.205655 20 1 0 1.459591 -3.033173 0.504619 21 1 0 -0.211818 -4.417210 0.698063 22 8 0 -1.116314 -5.495252 -1.781909 23 8 0 2.298470 -2.557680 -2.188817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390586 0.000000 3 C 2.377131 2.721599 0.000000 4 C 1.391117 2.396842 1.378038 0.000000 5 H 1.083535 2.158066 3.361189 2.149017 0.000000 6 H 3.299079 3.797382 1.084086 2.040653 4.173526 7 H 2.042357 1.084088 3.796848 3.311380 2.331854 8 C 2.903834 2.584213 1.534398 2.475415 3.965142 9 H 3.711099 3.160530 2.141090 3.313294 4.793255 10 H 3.582420 3.418959 2.174901 3.008307 4.563874 11 C 2.388105 1.542638 2.559530 2.775875 3.305943 12 H 3.355800 2.220240 3.441140 3.826493 4.214256 13 H 2.555759 2.098528 3.048764 2.962977 3.270291 14 H 2.153849 3.385302 2.147336 1.083396 2.483844 15 C 3.657031 3.152596 4.271953 4.250764 4.053454 16 O 4.145432 4.036163 4.358899 4.374738 4.509239 17 C 4.124876 4.068197 3.542821 3.933395 4.745792 18 C 3.438975 3.063068 2.626538 3.297586 4.297940 19 C 3.086703 2.310210 3.191783 3.505677 3.833721 20 H 4.259743 3.720973 3.022827 4.003843 5.207114 21 H 3.797491 2.710641 3.785903 4.269345 4.585761 22 O 4.231289 3.636809 5.283241 5.088205 4.404102 23 O 5.013070 5.135524 4.089915 4.559436 5.606145 6 7 8 9 10 6 H 0.000000 7 H 4.866241 0.000000 8 C 2.278928 3.589250 0.000000 9 H 2.677328 4.110657 1.087383 0.000000 10 H 2.588299 4.357696 1.088179 1.762485 0.000000 11 C 3.565942 2.275649 1.593390 2.234939 2.190205 12 H 4.400105 2.638776 2.215851 2.420421 2.722395 13 H 3.968064 2.604963 2.193275 3.050327 2.329547 14 H 2.333741 4.190991 3.396022 4.236733 3.730301 15 C 5.023895 3.280659 4.642262 4.565826 5.722856 16 O 4.849286 4.373081 5.098287 4.993977 6.152120 17 C 3.826866 4.713405 4.348844 4.111091 5.345867 18 C 3.159750 3.838392 3.031280 2.707705 4.069856 19 C 4.023742 2.792980 3.262937 3.099010 4.347837 20 H 3.411293 4.516605 3.065022 2.375256 4.006311 21 H 4.635209 3.049153 3.415023 3.037657 4.438865 22 O 6.110141 3.388242 5.536635 5.516384 6.594974 23 O 4.057190 5.847362 5.059170 4.775488 5.953032 11 12 13 14 15 11 C 0.000000 12 H 1.087340 0.000000 13 H 1.087721 1.766667 0.000000 14 H 3.795183 4.865873 3.811626 0.000000 15 C 4.288511 4.519662 5.164696 5.008018 0.000000 16 O 5.120210 5.510993 5.981545 4.916325 1.408725 17 C 4.794157 5.224310 5.703400 4.480520 2.286723 18 C 3.477542 3.818591 4.463154 4.118154 2.313137 19 C 3.038279 3.221774 4.032825 4.448682 1.497912 20 H 3.735596 3.862946 4.769038 4.848568 3.132771 21 H 3.054068 2.857526 4.101869 5.287126 2.210198 22 O 4.887958 5.007587 5.672308 5.825737 1.207396 23 O 5.755529 6.232642 6.626935 4.903289 3.431622 16 17 18 19 20 16 O 0.000000 17 C 1.425310 0.000000 18 C 2.351535 1.484911 0.000000 19 C 2.351511 2.311140 1.365249 0.000000 20 H 3.214646 2.200166 1.083119 2.034786 0.000000 21 H 3.220578 3.142226 2.038317 1.083137 2.178666 22 O 2.299787 3.438460 3.485238 2.446581 4.233831 23 O 2.305040 1.207003 2.444274 3.487351 2.860840 21 22 23 21 H 0.000000 22 O 2.851412 0.000000 23 O 4.253642 4.522793 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 1.550993 -0.673409 1.410600 2 6 0 1.382387 -1.320454 0.191323 3 6 0 1.674598 1.385160 0.228329 4 6 0 1.767941 0.700650 1.420689 5 1 0 1.491604 -1.219998 2.344281 6 1 0 1.717295 2.457254 0.383363 7 1 0 1.253720 -2.386656 0.339322 8 6 0 2.387544 0.754822 -0.975316 9 1 0 1.841561 1.025858 -1.875784 10 1 0 3.403669 1.133335 -1.066697 11 6 0 2.464541 -0.825949 -0.790583 12 1 0 2.440298 -1.316513 -1.760669 13 1 0 3.406199 -1.067322 -0.302570 14 1 0 1.921957 1.226254 2.355443 15 6 0 -1.753277 -1.145023 -0.083808 16 8 0 -2.436478 -0.043655 0.468215 17 6 0 -1.847512 1.139680 -0.065025 18 6 0 -0.640292 0.739817 -0.831633 19 6 0 -0.566663 -0.623442 -0.834567 20 1 0 -0.529808 1.152582 -1.826905 21 1 0 -0.401244 -1.022286 -1.827917 22 8 0 -2.121706 -2.285443 0.062849 23 8 0 -2.325167 2.232394 0.121196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228764 0.6639249 0.5346889 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 777.9484661691 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.25D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.005401 0.005036 0.001615 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.624838314 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158208 -0.002366302 -0.009644387 2 6 -0.016286126 0.005020096 0.007986132 3 6 -0.006198667 0.022947229 0.015880843 4 6 -0.000895513 -0.002810016 -0.009298234 5 1 0.001893113 -0.003866901 -0.006827168 6 1 0.013166237 -0.004602016 0.008098282 7 1 0.004893547 -0.012433886 0.008186066 8 6 -0.004144064 -0.024550935 -0.018035057 9 1 0.001103689 -0.002098913 0.007794977 10 1 0.001825156 0.006107845 -0.000131868 11 6 0.026698353 -0.001647968 -0.008330284 12 1 0.000113150 -0.004373724 0.002001521 13 1 -0.003166868 0.000802815 0.005659770 14 1 0.005084748 -0.002072197 -0.008676148 15 6 -0.016650690 0.000796602 -0.007996597 16 8 -0.001441428 0.002698000 0.013999589 17 6 0.000472228 0.014886153 -0.009462929 18 6 0.022263501 0.003746933 -0.001809619 19 6 -0.013589491 -0.016746167 0.002483112 20 1 0.006756536 0.024504060 0.001310609 21 1 -0.022270958 -0.003230020 0.003439889 22 8 0.011304093 0.009475147 0.000165201 23 8 -0.010772338 -0.010185834 0.003206300 ------------------------------------------------------------------- Cartesian Forces: Max 0.026698353 RMS 0.010356666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030367986 RMS 0.006048080 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03928 -0.00338 0.00212 0.00506 0.00633 Eigenvalues --- 0.00850 0.00902 0.01388 0.01484 0.01654 Eigenvalues --- 0.02036 0.02194 0.02478 0.02579 0.03080 Eigenvalues --- 0.03164 0.03392 0.03585 0.03631 0.03885 Eigenvalues --- 0.04045 0.04163 0.04329 0.04642 0.05064 Eigenvalues --- 0.05692 0.05881 0.06008 0.06613 0.07195 Eigenvalues --- 0.07552 0.08792 0.09800 0.10118 0.12402 Eigenvalues --- 0.12675 0.13120 0.14376 0.15776 0.17451 Eigenvalues --- 0.18878 0.21218 0.22015 0.22760 0.23784 Eigenvalues --- 0.24494 0.25635 0.38435 0.38767 0.38963 Eigenvalues --- 0.39177 0.39206 0.39252 0.39374 0.39436 Eigenvalues --- 0.39513 0.39627 0.45316 0.48951 0.51273 Eigenvalues --- 0.60106 0.60890 0.65318 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 -0.70737 -0.60008 0.09369 -0.09055 0.08101 D2 D31 D85 R1 D11 1 0.07946 -0.07462 0.07195 0.06694 -0.06579 RFO step: Lambda0=4.385992080D-03 Lambda=-4.49489880D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.05444788 RMS(Int)= 0.00154065 Iteration 2 RMS(Cart)= 0.00184903 RMS(Int)= 0.00072376 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00072376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62783 0.01058 0.00000 -0.01268 -0.01182 2.61601 R2 2.62883 0.01058 0.00000 0.01896 0.01955 2.64838 R3 2.04758 0.00331 0.00000 0.00302 0.00302 2.05061 R4 2.04863 0.00376 0.00000 0.00265 0.00265 2.05128 R5 2.91516 -0.00034 0.00000 -0.01820 -0.01814 2.89703 R6 4.36566 -0.02094 0.00000 0.17285 0.17297 4.53864 R7 2.60411 0.01252 0.00000 0.00352 0.00328 2.60739 R8 2.04863 0.00394 0.00000 0.00318 0.00318 2.05181 R9 2.89959 -0.00070 0.00000 -0.00771 -0.00796 2.89163 R10 4.96344 -0.01725 0.00000 -0.15652 -0.15680 4.80663 R11 2.04732 0.00323 0.00000 0.00307 0.00307 2.05039 R12 2.05486 0.00449 0.00000 0.00565 0.00565 2.06051 R13 2.05636 0.00425 0.00000 0.00519 0.00519 2.06155 R14 3.01107 -0.00123 0.00000 -0.01369 -0.01401 2.99706 R15 2.05477 0.00449 0.00000 0.00459 0.00459 2.05937 R16 2.05549 0.00408 0.00000 0.00686 0.00686 2.06235 R17 2.66210 -0.00533 0.00000 -0.00166 -0.00185 2.66025 R18 2.83064 -0.00456 0.00000 -0.01433 -0.01403 2.81662 R19 2.28165 -0.01406 0.00000 -0.00189 -0.00189 2.27976 R20 2.69344 -0.00446 0.00000 -0.01788 -0.01826 2.67519 R21 2.80607 -0.00492 0.00000 0.00204 0.00196 2.80803 R22 2.28090 -0.01438 0.00000 -0.00211 -0.00211 2.27879 R23 2.57995 0.03037 0.00000 0.00598 0.00599 2.58594 R24 2.04680 0.00345 0.00000 0.00157 0.00157 2.04837 R25 2.04683 0.00333 0.00000 0.00088 0.00088 2.04771 A1 2.07701 -0.00106 0.00000 -0.00095 -0.00084 2.07617 A2 2.11084 -0.00007 0.00000 0.00115 0.00094 2.11179 A3 2.09505 0.00114 0.00000 -0.00077 -0.00097 2.09407 A4 1.93084 0.00266 0.00000 0.03695 0.03522 1.96606 A5 1.90063 0.00664 0.00000 0.04770 0.04517 1.94580 A6 1.92972 -0.00398 0.00000 -0.06965 -0.06886 1.86086 A7 2.07764 0.00291 0.00000 0.01058 0.00819 2.08583 A8 1.83094 -0.00194 0.00000 -0.00315 -0.00266 1.82828 A9 1.78489 -0.00835 0.00000 -0.04201 -0.04107 1.74382 A10 1.94424 0.00351 0.00000 0.02512 0.02519 1.96943 A11 2.02998 0.00354 0.00000 0.01950 0.01845 2.04843 A12 1.86172 -0.00426 0.00000 -0.01866 -0.01896 1.84276 A13 2.09456 0.00165 0.00000 -0.00828 -0.00909 2.08547 A14 1.91283 -0.00210 0.00000 -0.03792 -0.03814 1.87469 A15 1.56280 -0.00665 0.00000 0.00176 0.00261 1.56541 A16 2.06440 0.00057 0.00000 0.00996 0.00897 2.07336 A17 2.10322 0.00029 0.00000 -0.00461 -0.00420 2.09902 A18 2.11203 -0.00086 0.00000 -0.00674 -0.00629 2.10573 A19 1.89010 0.00178 0.00000 0.01089 0.01132 1.90142 A20 1.93570 -0.00384 0.00000 -0.01337 -0.01347 1.92223 A21 1.91671 0.00455 0.00000 0.01401 0.01338 1.93009 A22 1.88874 -0.00043 0.00000 -0.00887 -0.00895 1.87980 A23 1.94717 -0.00201 0.00000 -0.00564 -0.00554 1.94163 A24 1.88567 -0.00023 0.00000 0.00224 0.00240 1.88807 A25 1.93683 0.00393 0.00000 0.01305 0.01322 1.95006 A26 1.99063 -0.00144 0.00000 -0.00254 -0.00295 1.98768 A27 1.82408 -0.00028 0.00000 -0.00373 -0.00351 1.82058 A28 1.92098 0.00073 0.00000 0.00233 0.00258 1.92357 A29 1.89020 -0.00277 0.00000 -0.00275 -0.00315 1.88705 A30 1.89596 -0.00048 0.00000 -0.00733 -0.00733 1.88863 A31 1.88426 -0.00396 0.00000 -0.00623 -0.00576 1.87850 A32 2.14464 -0.00260 0.00000 -0.00695 -0.00719 2.13745 A33 2.25428 0.00656 0.00000 0.01317 0.01293 2.26721 A34 1.87767 0.01361 0.00000 0.01189 0.01175 1.88942 A35 1.88128 -0.00403 0.00000 -0.00362 -0.00373 1.87756 A36 2.12983 -0.00266 0.00000 0.00023 0.00027 2.13011 A37 2.27204 0.00669 0.00000 0.00343 0.00348 2.27552 A38 2.02865 -0.00017 0.00000 -0.05044 -0.05019 1.97846 A39 1.77081 -0.00070 0.00000 0.04779 0.04746 1.81826 A40 1.75920 -0.00721 0.00000 -0.06065 -0.06160 1.69760 A41 1.89004 -0.00257 0.00000 -0.00474 -0.00423 1.88581 A42 2.04283 0.00351 0.00000 0.02936 0.02609 2.06893 A43 1.95310 0.00686 0.00000 0.04074 0.04134 1.99444 A44 1.91847 -0.00116 0.00000 -0.01445 -0.01488 1.90359 A45 1.92390 0.00090 0.00000 -0.04041 -0.04073 1.88318 A46 1.73890 -0.00748 0.00000 -0.03849 -0.03685 1.70205 A47 1.87958 -0.00258 0.00000 0.00512 0.00427 1.88384 A48 2.04027 0.00315 0.00000 0.03052 0.02866 2.06893 A49 1.95833 0.00682 0.00000 0.04841 0.04673 2.00506 D1 3.11130 -0.00012 0.00000 0.02244 0.02391 3.13522 D2 0.79668 -0.01167 0.00000 -0.06116 -0.06208 0.73460 D3 -1.15128 -0.00328 0.00000 -0.00104 -0.00071 -1.15199 D4 -0.05618 0.00037 0.00000 -0.00306 -0.00189 -0.05806 D5 -2.37080 -0.01119 0.00000 -0.08666 -0.08788 -2.45868 D6 1.96442 -0.00280 0.00000 -0.02654 -0.02651 1.93792 D7 0.11070 0.00017 0.00000 0.00543 0.00514 0.11584 D8 -3.12035 0.00003 0.00000 -0.01245 -0.01272 -3.13307 D9 -3.00525 -0.00029 0.00000 0.03066 0.03064 -2.97461 D10 0.04689 -0.00043 0.00000 0.01279 0.01278 0.05968 D11 -1.00977 0.00922 0.00000 0.06395 0.06495 -0.94482 D12 3.09190 0.00616 0.00000 0.05218 0.05293 -3.13836 D13 1.02396 0.00771 0.00000 0.06491 0.06565 1.08961 D14 3.03894 -0.00359 0.00000 -0.04470 -0.04437 2.99457 D15 0.85743 -0.00665 0.00000 -0.05646 -0.05640 0.80104 D16 -1.21051 -0.00511 0.00000 -0.04374 -0.04368 -1.25418 D17 1.03271 0.00334 0.00000 -0.01607 -0.01605 1.01667 D18 -1.14880 0.00028 0.00000 -0.02783 -0.02807 -1.17687 D19 3.06645 0.00182 0.00000 -0.01511 -0.01535 3.05109 D20 -1.22173 0.00620 0.00000 0.04711 0.04753 -1.17420 D21 0.84751 0.00287 0.00000 0.01971 0.02038 0.86789 D22 2.90879 0.00717 0.00000 0.03934 0.04039 2.94918 D23 0.86032 0.00619 0.00000 0.05319 0.05313 0.91344 D24 2.92955 0.00286 0.00000 0.02579 0.02598 2.95553 D25 -1.29236 0.00715 0.00000 0.04542 0.04599 -1.24636 D26 3.03997 0.00462 0.00000 0.04371 0.04239 3.08237 D27 -1.17398 0.00129 0.00000 0.01631 0.01525 -1.15873 D28 0.88730 0.00558 0.00000 0.03594 0.03526 0.92256 D29 2.99495 0.00042 0.00000 0.01269 0.01222 3.00717 D30 -0.05672 0.00049 0.00000 0.03053 0.03003 -0.02669 D31 -0.80177 0.01242 0.00000 0.05687 0.05699 -0.74478 D32 2.42975 0.01250 0.00000 0.07472 0.07480 2.50455 D33 0.90821 0.00362 0.00000 0.05609 0.05630 0.96451 D34 -2.14346 0.00370 0.00000 0.07393 0.07411 -2.06934 D35 2.61365 -0.00775 0.00000 -0.03081 -0.03071 2.58294 D36 -1.59950 -0.00944 0.00000 -0.04275 -0.04259 -1.64209 D37 0.48348 -0.00922 0.00000 -0.03938 -0.03963 0.44386 D38 -1.24224 0.00616 0.00000 0.03173 0.03152 -1.21072 D39 0.82780 0.00448 0.00000 0.01979 0.01963 0.84743 D40 2.91078 0.00469 0.00000 0.02316 0.02260 2.93338 D41 0.72130 -0.00006 0.00000 -0.01374 -0.01353 0.70777 D42 2.79134 -0.00175 0.00000 -0.02568 -0.02541 2.76593 D43 -1.40887 -0.00153 0.00000 -0.02232 -0.02244 -1.43131 D44 1.10667 -0.00633 0.00000 -0.02191 -0.02222 1.08445 D45 -0.93862 -0.00267 0.00000 -0.02335 -0.02256 -0.96119 D46 -2.94966 -0.00750 0.00000 -0.06235 -0.05992 -3.00957 D47 -1.00029 -0.00685 0.00000 -0.01977 -0.02098 -1.02127 D48 -3.04559 -0.00318 0.00000 -0.02121 -0.02132 -3.06691 D49 1.22656 -0.00802 0.00000 -0.06021 -0.05868 1.16789 D50 -3.12741 -0.00544 0.00000 -0.00350 -0.00475 -3.13215 D51 1.11048 -0.00177 0.00000 -0.00494 -0.00509 1.10539 D52 -0.90055 -0.00660 0.00000 -0.04394 -0.04244 -0.94299 D53 0.38264 -0.00033 0.00000 -0.02279 -0.02228 0.36035 D54 2.60286 0.00129 0.00000 -0.01455 -0.01410 2.58876 D55 -1.60999 -0.00052 0.00000 -0.02373 -0.02335 -1.63334 D56 -1.71317 -0.00430 0.00000 -0.04212 -0.04191 -1.75508 D57 0.50706 -0.00267 0.00000 -0.03388 -0.03372 0.47333 D58 2.57739 -0.00448 0.00000 -0.04306 -0.04298 2.53441 D59 2.49599 -0.00243 0.00000 -0.02933 -0.02922 2.46677 D60 -1.56697 -0.00081 0.00000 -0.02110 -0.02104 -1.58801 D61 0.50336 -0.00262 0.00000 -0.03027 -0.03029 0.47307 D62 0.14664 -0.00218 0.00000 -0.01545 -0.01574 0.13090 D63 -2.99263 -0.00175 0.00000 -0.01094 -0.01129 -3.00393 D64 1.99237 0.00123 0.00000 -0.03814 -0.03845 1.95393 D65 -0.10396 0.00237 0.00000 0.01606 0.01623 -0.08774 D66 -2.32655 -0.00720 0.00000 -0.07887 -0.07902 -2.40556 D67 -1.15173 0.00075 0.00000 -0.04306 -0.04337 -1.19510 D68 3.03512 0.00189 0.00000 0.01114 0.01130 3.04642 D69 0.81253 -0.00768 0.00000 -0.08378 -0.08394 0.72859 D70 -0.13523 0.00224 0.00000 0.01038 0.01067 -0.12457 D71 2.99898 0.00226 0.00000 0.01449 0.01504 3.01402 D72 -1.90746 0.00058 0.00000 -0.02897 -0.02888 -1.93634 D73 0.07067 -0.00213 0.00000 -0.00117 -0.00128 0.06938 D74 2.29741 0.00789 0.00000 0.07476 0.07617 2.37358 D75 1.24232 0.00062 0.00000 -0.03350 -0.03372 1.20860 D76 -3.06274 -0.00209 0.00000 -0.00571 -0.00612 -3.06886 D77 -0.83600 0.00793 0.00000 0.07022 0.07133 -0.76466 D78 0.06998 0.00067 0.00000 -0.00550 -0.00531 0.06467 D79 2.16288 -0.00179 0.00000 -0.04336 -0.04336 2.11952 D80 -1.85095 0.00549 0.00000 0.03779 0.03868 -1.81227 D81 -2.07366 0.00239 0.00000 0.02946 0.02954 -2.04412 D82 0.01924 -0.00006 0.00000 -0.00840 -0.00851 0.01073 D83 2.28860 0.00722 0.00000 0.07275 0.07353 2.36212 D84 1.93237 -0.00552 0.00000 -0.03740 -0.03697 1.89540 D85 -2.25791 -0.00797 0.00000 -0.07526 -0.07501 -2.33293 D86 0.01144 -0.00069 0.00000 0.00589 0.00702 0.01846 Item Value Threshold Converged? Maximum Force 0.030368 0.000450 NO RMS Force 0.006048 0.000300 NO Maximum Displacement 0.241238 0.001800 NO RMS Displacement 0.054698 0.001200 NO Predicted change in Energy=-1.752028D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383274 -1.643216 -0.682217 2 6 0 -2.302380 -2.656013 0.258032 3 6 0 -0.375499 -0.708476 0.226513 4 6 0 -1.436361 -0.610536 -0.650271 5 1 0 -3.134875 -1.665751 -1.464591 6 1 0 0.365915 0.071052 0.079745 7 1 0 -3.087678 -3.396571 0.143279 8 6 0 -0.676637 -1.204637 1.642353 9 1 0 0.186312 -1.757412 2.014742 10 1 0 -0.841424 -0.357727 2.309966 11 6 0 -1.983034 -2.103832 1.652066 12 1 0 -1.907089 -2.869925 2.423384 13 1 0 -2.834104 -1.463446 1.890043 14 1 0 -1.484505 0.198081 -1.372135 15 6 0 -0.392097 -4.551287 -1.499125 16 8 0 0.494541 -3.933609 -2.401398 17 6 0 1.284948 -3.005747 -1.681406 18 6 0 0.742938 -2.931484 -0.299830 19 6 0 -0.266602 -3.848799 -0.190569 20 1 0 1.439544 -2.934490 0.530637 21 1 0 -0.247258 -4.442244 0.715875 22 8 0 -1.088658 -5.485099 -1.812474 23 8 0 2.215940 -2.430023 -2.187327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384330 0.000000 3 C 2.393886 2.739848 0.000000 4 C 1.401461 2.399787 1.379772 0.000000 5 H 1.085136 2.154320 3.374961 2.159061 0.000000 6 H 3.328264 3.819485 1.085771 2.060506 4.202022 7 H 2.062010 1.085490 3.819516 3.334451 2.362882 8 C 2.916948 2.581836 1.530184 2.487220 3.988566 9 H 3.726849 3.176020 2.147943 3.324257 4.810867 10 H 3.603186 3.409830 2.163536 3.029995 4.606313 11 C 2.412724 1.533041 2.561911 2.798131 3.351448 12 H 3.372881 2.211506 3.441493 3.843667 4.251333 13 H 2.617649 2.090073 3.063013 3.022307 3.374160 14 H 2.161978 3.387066 2.146489 1.085019 2.491212 15 C 3.617872 3.213853 4.212516 4.164199 3.981249 16 O 4.059963 4.065414 4.250220 4.223463 4.381033 17 C 4.038653 4.093001 3.416824 3.769057 4.623574 18 C 3.402801 3.108224 2.543561 3.202959 4.242191 19 C 3.096226 2.401744 3.169770 3.473616 3.823064 20 H 4.213353 3.762162 2.888254 3.881512 5.149363 21 H 3.788375 2.761118 3.767883 4.238196 4.560886 22 O 4.208750 3.709966 5.242346 5.023243 4.346890 23 O 4.902774 5.142574 3.937753 4.360317 5.453227 6 7 8 9 10 6 H 0.000000 7 H 4.894462 0.000000 8 C 2.270692 3.586770 0.000000 9 H 2.668286 4.111962 1.090373 0.000000 10 H 2.572043 4.356004 1.090926 1.761396 0.000000 11 C 3.566493 2.273292 1.585975 2.226567 2.187461 12 H 4.394148 2.621073 2.212963 2.405619 2.731235 13 H 3.983965 2.617720 2.187006 3.037248 2.317266 14 H 2.355450 4.217603 3.421608 4.252824 3.778934 15 C 4.943018 3.361104 4.598903 4.526318 5.683046 16 O 4.712741 4.426746 5.017057 4.932862 6.063719 17 C 3.662372 4.754164 4.259012 4.053005 5.240660 18 C 3.049827 3.884106 2.961295 2.654340 3.993177 19 C 3.979746 2.876532 3.243351 3.072853 4.332514 20 H 3.223239 4.567199 2.950682 2.271271 3.874085 21 H 4.598966 3.080469 3.394823 3.013862 4.424640 22 O 6.047073 3.490415 5.516153 5.492611 6.583736 23 O 3.849361 5.873185 4.953283 4.714782 5.819581 11 12 13 14 15 11 C 0.000000 12 H 1.089769 0.000000 13 H 1.091351 1.766916 0.000000 14 H 3.833161 4.898693 3.901780 0.000000 15 C 4.295477 4.528604 5.194672 4.875036 0.000000 16 O 5.090877 5.493430 5.966410 4.695410 1.407745 17 C 4.754491 5.201619 5.665732 4.246179 2.287880 18 C 3.453379 3.800306 4.443637 3.988172 2.313088 19 C 3.063716 3.237614 4.075650 4.388237 1.490489 20 H 3.696165 3.845337 4.719748 4.688668 3.176298 21 H 3.059010 2.853562 4.116270 5.236715 2.222407 22 O 4.922998 5.044943 5.738371 5.713942 1.206396 23 O 5.699010 6.200930 6.562176 4.611373 3.431506 16 17 18 19 20 16 O 0.000000 17 C 1.415648 0.000000 18 C 2.341483 1.485948 0.000000 19 C 2.339721 2.310982 1.368421 0.000000 20 H 3.238533 2.218582 1.083948 2.065680 0.000000 21 H 3.244436 3.187182 2.072328 1.083601 2.270008 22 O 2.293572 3.434875 3.487662 2.446187 4.288074 23 O 2.295608 1.205886 2.446189 3.487546 2.871341 21 22 23 21 H 0.000000 22 O 2.861476 0.000000 23 O 4.306385 4.516013 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 1.487638 -0.661788 1.442765 2 6 0 1.441709 -1.350462 0.242770 3 6 0 1.606645 1.384164 0.205587 4 6 0 1.643352 0.730815 1.420312 5 1 0 1.357528 -1.177708 2.388502 6 1 0 1.602950 2.465055 0.308350 7 1 0 1.325372 -2.421012 0.379429 8 6 0 2.358158 0.741100 -0.961957 9 1 0 1.833367 0.970225 -1.889863 10 1 0 3.363126 1.158804 -1.037343 11 6 0 2.488056 -0.824823 -0.746715 12 1 0 2.483853 -1.338608 -1.707758 13 1 0 3.444019 -1.022203 -0.258634 14 1 0 1.689974 1.290898 2.348429 15 6 0 -1.746864 -1.146346 -0.103909 16 8 0 -2.396087 -0.024675 0.445736 17 6 0 -1.789465 1.141020 -0.080784 18 6 0 -0.601401 0.713761 -0.864362 19 6 0 -0.568327 -0.654237 -0.872308 20 1 0 -0.428439 1.169296 -1.832617 21 1 0 -0.356731 -1.099574 -1.837240 22 8 0 -2.147380 -2.272177 0.061872 23 8 0 -2.235536 2.242552 0.123686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2155186 0.6815273 0.5461012 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 780.7189214261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.22D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005295 0.006631 0.000708 Ang= 0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.642138266 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001195455 -0.001500999 -0.006231328 2 6 -0.016269370 0.007846451 0.004519854 3 6 -0.007307170 0.019522671 0.010823614 4 6 0.000218367 -0.003159148 -0.006376234 5 1 0.002689697 -0.003686459 -0.005145933 6 1 0.009840629 -0.004736847 0.006845806 7 1 0.004975237 -0.009799233 0.007158960 8 6 -0.003450556 -0.019990355 -0.013166431 9 1 0.000306600 -0.000627775 0.006171752 10 1 0.001712344 0.004118251 -0.000425380 11 6 0.020962827 -0.001282481 -0.006509519 12 1 -0.000092143 -0.003062514 0.000887852 13 1 -0.001928589 -0.000097785 0.004886986 14 1 0.004603631 -0.003273999 -0.006870939 15 6 -0.013868186 0.000989894 -0.006850064 16 8 -0.001369818 0.001938769 0.008849062 17 6 -0.001446684 0.012877237 -0.007202282 18 6 0.016646861 -0.002176421 -0.000258069 19 6 -0.002914348 -0.012655601 0.003690849 20 1 0.003570939 0.021061577 -0.000503840 21 1 -0.019284948 -0.001820735 0.001536996 22 8 0.009235958 0.008164911 0.001086372 23 8 -0.008026735 -0.008649411 0.003081918 ------------------------------------------------------------------- Cartesian Forces: Max 0.021061577 RMS 0.008310257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019202249 RMS 0.004544223 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03874 -0.00145 0.00213 0.00508 0.00641 Eigenvalues --- 0.00847 0.00901 0.01386 0.01501 0.01709 Eigenvalues --- 0.02029 0.02196 0.02469 0.02597 0.03025 Eigenvalues --- 0.03144 0.03383 0.03555 0.03614 0.03870 Eigenvalues --- 0.04027 0.04148 0.04323 0.04630 0.05052 Eigenvalues --- 0.05681 0.05867 0.05997 0.06588 0.07154 Eigenvalues --- 0.07538 0.08776 0.09769 0.10069 0.12388 Eigenvalues --- 0.12636 0.13079 0.14348 0.15766 0.17376 Eigenvalues --- 0.18874 0.21204 0.22005 0.22752 0.23773 Eigenvalues --- 0.24486 0.25623 0.38435 0.38767 0.38963 Eigenvalues --- 0.39176 0.39207 0.39251 0.39370 0.39436 Eigenvalues --- 0.39513 0.39627 0.45240 0.48927 0.51214 Eigenvalues --- 0.60106 0.60989 0.65345 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 0.69432 0.62021 -0.09057 0.08776 -0.08278 D2 D31 D85 D11 R1 1 -0.08090 0.07592 -0.06927 0.06687 -0.06481 RFO step: Lambda0=2.223065622D-03 Lambda=-3.46646655D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.05543424 RMS(Int)= 0.00143721 Iteration 2 RMS(Cart)= 0.00174698 RMS(Int)= 0.00064315 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00064315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61601 0.00661 0.00000 -0.01163 -0.01088 2.60513 R2 2.64838 0.00607 0.00000 0.01415 0.01458 2.66296 R3 2.05061 0.00192 0.00000 0.00169 0.00169 2.05230 R4 2.05128 0.00233 0.00000 0.00142 0.00142 2.05269 R5 2.89703 0.00006 0.00000 -0.01262 -0.01261 2.88442 R6 4.53864 -0.01518 0.00000 0.17113 0.17120 4.70984 R7 2.60739 0.00725 0.00000 0.00061 0.00033 2.60772 R8 2.05181 0.00239 0.00000 0.00192 0.00192 2.05373 R9 2.89163 -0.00027 0.00000 -0.00439 -0.00455 2.88708 R10 4.80663 -0.01329 0.00000 -0.17367 -0.17383 4.63280 R11 2.05039 0.00193 0.00000 0.00183 0.00183 2.05221 R12 2.06051 0.00267 0.00000 0.00375 0.00375 2.06425 R13 2.06155 0.00268 0.00000 0.00352 0.00352 2.06507 R14 2.99706 -0.00177 0.00000 -0.01381 -0.01408 2.98298 R15 2.05937 0.00277 0.00000 0.00293 0.00293 2.06229 R16 2.06235 0.00251 0.00000 0.00502 0.00502 2.06737 R17 2.66025 -0.00391 0.00000 0.00133 0.00117 2.66142 R18 2.81662 -0.00299 0.00000 -0.01157 -0.01130 2.80532 R19 2.27976 -0.01193 0.00000 -0.00739 -0.00739 2.27237 R20 2.67519 -0.00327 0.00000 -0.01601 -0.01636 2.65883 R21 2.80803 -0.00371 0.00000 0.00114 0.00106 2.80909 R22 2.27879 -0.01162 0.00000 -0.00616 -0.00616 2.27263 R23 2.58594 0.01920 0.00000 0.00191 0.00198 2.58792 R24 2.04837 0.00185 0.00000 -0.00017 -0.00017 2.04820 R25 2.04771 0.00194 0.00000 -0.00050 -0.00050 2.04721 A1 2.07617 -0.00066 0.00000 0.00028 0.00052 2.07669 A2 2.11179 -0.00011 0.00000 -0.00003 -0.00024 2.11154 A3 2.09407 0.00075 0.00000 -0.00115 -0.00137 2.09270 A4 1.96606 0.00239 0.00000 0.03176 0.03024 1.99630 A5 1.94580 0.00477 0.00000 0.03892 0.03668 1.98248 A6 1.86086 -0.00384 0.00000 -0.06985 -0.06912 1.79174 A7 2.08583 0.00128 0.00000 0.00607 0.00425 2.09008 A8 1.82828 -0.00180 0.00000 0.00122 0.00162 1.82990 A9 1.74382 -0.00545 0.00000 -0.03514 -0.03444 1.70937 A10 1.96943 0.00290 0.00000 0.01906 0.01894 1.98837 A11 2.04843 0.00278 0.00000 0.01499 0.01425 2.06268 A12 1.84276 -0.00413 0.00000 -0.01966 -0.02009 1.82267 A13 2.08547 0.00062 0.00000 -0.00698 -0.00733 2.07814 A14 1.87469 -0.00190 0.00000 -0.03936 -0.03950 1.83520 A15 1.56541 -0.00421 0.00000 0.01477 0.01556 1.58097 A16 2.07336 0.00049 0.00000 0.00760 0.00677 2.08013 A17 2.09902 0.00013 0.00000 -0.00367 -0.00329 2.09573 A18 2.10573 -0.00066 0.00000 -0.00490 -0.00450 2.10123 A19 1.90142 0.00145 0.00000 0.00872 0.00909 1.91051 A20 1.92223 -0.00264 0.00000 -0.01020 -0.01034 1.91189 A21 1.93009 0.00293 0.00000 0.01134 0.01088 1.94097 A22 1.87980 -0.00064 0.00000 -0.00860 -0.00865 1.87114 A23 1.94163 -0.00126 0.00000 -0.00458 -0.00452 1.93711 A24 1.88807 -0.00002 0.00000 0.00250 0.00263 1.89070 A25 1.95006 0.00256 0.00000 0.01168 0.01174 1.96180 A26 1.98768 -0.00112 0.00000 -0.00386 -0.00421 1.98347 A27 1.82058 0.00002 0.00000 -0.00285 -0.00262 1.81795 A28 1.92357 0.00078 0.00000 0.00283 0.00309 1.92666 A29 1.88705 -0.00186 0.00000 -0.00112 -0.00143 1.88562 A30 1.88863 -0.00063 0.00000 -0.00769 -0.00771 1.88092 A31 1.87850 -0.00231 0.00000 -0.00403 -0.00358 1.87493 A32 2.13745 -0.00191 0.00000 -0.00680 -0.00702 2.13043 A33 2.26721 0.00422 0.00000 0.01080 0.01057 2.27778 A34 1.88942 0.00855 0.00000 0.00781 0.00766 1.89708 A35 1.87756 -0.00233 0.00000 -0.00216 -0.00226 1.87529 A36 2.13011 -0.00208 0.00000 0.00033 0.00037 2.13048 A37 2.27552 0.00441 0.00000 0.00184 0.00189 2.27741 A38 1.97846 -0.00087 0.00000 -0.05009 -0.04978 1.92867 A39 1.81826 -0.00066 0.00000 0.04746 0.04710 1.86536 A40 1.69760 -0.00570 0.00000 -0.05809 -0.05908 1.63852 A41 1.88581 -0.00165 0.00000 -0.00226 -0.00177 1.88404 A42 2.06893 0.00243 0.00000 0.01916 0.01595 2.08487 A43 1.99444 0.00570 0.00000 0.04011 0.04066 2.03509 A44 1.90359 -0.00181 0.00000 -0.01552 -0.01609 1.88750 A45 1.88318 0.00091 0.00000 -0.04085 -0.04113 1.84205 A46 1.70205 -0.00579 0.00000 -0.03118 -0.02958 1.67246 A47 1.88384 -0.00193 0.00000 0.00289 0.00209 1.88593 A48 2.06893 0.00232 0.00000 0.02449 0.02280 2.09173 A49 2.00506 0.00548 0.00000 0.04451 0.04297 2.04803 D1 3.13522 0.00044 0.00000 0.02748 0.02875 -3.11922 D2 0.73460 -0.00896 0.00000 -0.05544 -0.05616 0.67844 D3 -1.15199 -0.00277 0.00000 0.00392 0.00431 -1.14768 D4 -0.05806 0.00025 0.00000 0.00725 0.00824 -0.04982 D5 -2.45868 -0.00915 0.00000 -0.07567 -0.07667 -2.53535 D6 1.93792 -0.00295 0.00000 -0.01631 -0.01620 1.92172 D7 0.11584 -0.00006 0.00000 0.00256 0.00235 0.11819 D8 -3.13307 -0.00060 0.00000 -0.00800 -0.00822 -3.14129 D9 -2.97461 0.00015 0.00000 0.02254 0.02260 -2.95201 D10 0.05968 -0.00039 0.00000 0.01199 0.01202 0.07170 D11 -0.94482 0.00763 0.00000 0.06329 0.06402 -0.88080 D12 -3.13836 0.00535 0.00000 0.05286 0.05341 -3.08495 D13 1.08961 0.00668 0.00000 0.06600 0.06652 1.15613 D14 2.99457 -0.00318 0.00000 -0.03968 -0.03931 2.95526 D15 0.80104 -0.00546 0.00000 -0.05011 -0.04992 0.75111 D16 -1.25418 -0.00413 0.00000 -0.03697 -0.03681 -1.29099 D17 1.01667 0.00225 0.00000 -0.01950 -0.01952 0.99715 D18 -1.17687 -0.00003 0.00000 -0.02994 -0.03013 -1.20700 D19 3.05109 0.00131 0.00000 -0.01680 -0.01701 3.03408 D20 -1.17420 0.00502 0.00000 0.04300 0.04339 -1.13080 D21 0.86789 0.00226 0.00000 0.01550 0.01625 0.88414 D22 2.94918 0.00603 0.00000 0.03714 0.03815 2.98734 D23 0.91344 0.00506 0.00000 0.04697 0.04693 0.96038 D24 2.95553 0.00229 0.00000 0.01948 0.01979 2.97532 D25 -1.24636 0.00607 0.00000 0.04112 0.04169 -1.20467 D26 3.08237 0.00338 0.00000 0.03877 0.03757 3.11994 D27 -1.15873 0.00061 0.00000 0.01128 0.01043 -1.14830 D28 0.92256 0.00438 0.00000 0.03292 0.03233 0.95489 D29 3.00717 -0.00001 0.00000 0.01166 0.01128 3.01846 D30 -0.02669 0.00047 0.00000 0.02218 0.02181 -0.00487 D31 -0.74478 0.00960 0.00000 0.04949 0.04949 -0.69528 D32 2.50455 0.01009 0.00000 0.06001 0.06002 2.56457 D33 0.96451 0.00329 0.00000 0.06119 0.06137 1.02588 D34 -2.06934 0.00378 0.00000 0.07170 0.07190 -1.99745 D35 2.58294 -0.00616 0.00000 -0.02316 -0.02301 2.55993 D36 -1.64209 -0.00760 0.00000 -0.03434 -0.03416 -1.67625 D37 0.44386 -0.00745 0.00000 -0.03057 -0.03067 0.41318 D38 -1.21072 0.00500 0.00000 0.02728 0.02712 -1.18360 D39 0.84743 0.00355 0.00000 0.01610 0.01598 0.86341 D40 2.93338 0.00371 0.00000 0.01987 0.01946 2.95284 D41 0.70777 0.00038 0.00000 -0.01114 -0.01099 0.69678 D42 2.76593 -0.00106 0.00000 -0.02233 -0.02214 2.74379 D43 -1.43131 -0.00091 0.00000 -0.01856 -0.01865 -1.44996 D44 1.08445 -0.00523 0.00000 -0.02640 -0.02666 1.05779 D45 -0.96119 -0.00240 0.00000 -0.02755 -0.02674 -0.98792 D46 -3.00957 -0.00630 0.00000 -0.06301 -0.06078 -3.07035 D47 -1.02127 -0.00545 0.00000 -0.01813 -0.01938 -1.04065 D48 -3.06691 -0.00261 0.00000 -0.01927 -0.01946 -3.08637 D49 1.16789 -0.00652 0.00000 -0.05473 -0.05350 1.11438 D50 -3.13215 -0.00424 0.00000 -0.00890 -0.00999 3.14104 D51 1.10539 -0.00140 0.00000 -0.01004 -0.01006 1.09533 D52 -0.94299 -0.00531 0.00000 -0.04551 -0.04411 -0.98710 D53 0.36035 -0.00036 0.00000 -0.02628 -0.02580 0.33455 D54 2.58876 0.00074 0.00000 -0.02015 -0.01974 2.56902 D55 -1.63334 -0.00067 0.00000 -0.02849 -0.02814 -1.66149 D56 -1.75508 -0.00335 0.00000 -0.04198 -0.04177 -1.79685 D57 0.47333 -0.00225 0.00000 -0.03584 -0.03571 0.43762 D58 2.53441 -0.00367 0.00000 -0.04418 -0.04411 2.49030 D59 2.46677 -0.00184 0.00000 -0.03037 -0.03023 2.43654 D60 -1.58801 -0.00073 0.00000 -0.02423 -0.02418 -1.61218 D61 0.47307 -0.00215 0.00000 -0.03258 -0.03257 0.44050 D62 0.13090 -0.00184 0.00000 -0.01598 -0.01619 0.11471 D63 -3.00393 -0.00172 0.00000 -0.01241 -0.01264 -3.01657 D64 1.95393 0.00070 0.00000 -0.04111 -0.04136 1.91257 D65 -0.08774 0.00167 0.00000 0.01417 0.01427 -0.07346 D66 -2.40556 -0.00662 0.00000 -0.07783 -0.07782 -2.48338 D67 -1.19510 0.00053 0.00000 -0.04513 -0.04541 -1.24052 D68 3.04642 0.00150 0.00000 0.01014 0.01022 3.05664 D69 0.72859 -0.00680 0.00000 -0.08186 -0.08187 0.64672 D70 -0.12457 0.00187 0.00000 0.01269 0.01289 -0.11168 D71 3.01402 0.00202 0.00000 0.01744 0.01785 3.03186 D72 -1.93634 0.00071 0.00000 -0.03287 -0.03271 -1.96906 D73 0.06938 -0.00163 0.00000 -0.00421 -0.00428 0.06510 D74 2.37358 0.00730 0.00000 0.07019 0.07117 2.44474 D75 1.20860 0.00056 0.00000 -0.03815 -0.03823 1.17037 D76 -3.06886 -0.00178 0.00000 -0.00950 -0.00980 -3.07866 D77 -0.76466 0.00715 0.00000 0.06490 0.06565 -0.69902 D78 0.06467 0.00051 0.00000 -0.00099 -0.00068 0.06399 D79 2.11952 -0.00218 0.00000 -0.03962 -0.03951 2.08001 D80 -1.81227 0.00428 0.00000 0.03900 0.03995 -1.77232 D81 -2.04412 0.00268 0.00000 0.03305 0.03318 -2.01094 D82 0.01073 -0.00001 0.00000 -0.00558 -0.00566 0.00507 D83 2.36212 0.00645 0.00000 0.07304 0.07381 2.43594 D84 1.89540 -0.00429 0.00000 -0.02782 -0.02748 1.86793 D85 -2.33293 -0.00697 0.00000 -0.06646 -0.06631 -2.39924 D86 0.01846 -0.00051 0.00000 0.01216 0.01316 0.03162 Item Value Threshold Converged? Maximum Force 0.019202 0.000450 NO RMS Force 0.004544 0.000300 NO Maximum Displacement 0.250207 0.001800 NO RMS Displacement 0.055756 0.001200 NO Predicted change in Energy=-1.335476D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376364 -1.672116 -0.696839 2 6 0 -2.365249 -2.634775 0.289890 3 6 0 -0.347447 -0.762114 0.220643 4 6 0 -1.383124 -0.672536 -0.686880 5 1 0 -3.093936 -1.714263 -1.510948 6 1 0 0.431270 -0.018032 0.075578 7 1 0 -3.150086 -3.380098 0.198028 8 6 0 -0.668673 -1.233799 1.637833 9 1 0 0.176168 -1.802899 2.032309 10 1 0 -0.806972 -0.367179 2.289007 11 6 0 -1.992411 -2.093207 1.667387 12 1 0 -1.928567 -2.863409 2.437899 13 1 0 -2.821863 -1.428895 1.927285 14 1 0 -1.375289 0.094604 -1.455514 15 6 0 -0.386785 -4.533460 -1.499175 16 8 0 0.467420 -3.862558 -2.395677 17 6 0 1.231847 -2.926466 -1.675254 18 6 0 0.719339 -2.911899 -0.279965 19 6 0 -0.252377 -3.871412 -0.177283 20 1 0 1.419495 -2.840040 0.544273 21 1 0 -0.270658 -4.466224 0.727971 22 8 0 -1.056855 -5.472797 -1.837743 23 8 0 2.119781 -2.297619 -2.187535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378575 0.000000 3 C 2.405489 2.753757 0.000000 4 C 1.409178 2.401880 1.379945 0.000000 5 H 1.086029 2.149731 3.383518 2.165908 0.000000 6 H 3.348945 3.835856 1.086785 2.074065 4.221533 7 H 2.077651 1.086239 3.835249 3.352030 2.387207 8 C 2.925581 2.580321 1.527776 2.495946 4.003444 9 H 3.739087 3.191683 2.153959 3.332132 4.822458 10 H 3.616784 3.400983 2.155288 3.046489 4.635136 11 C 2.431934 1.526369 2.563354 2.816400 3.385080 12 H 3.383236 2.203840 3.439710 3.855084 4.274578 13 H 2.672761 2.084156 3.078954 3.078296 3.460766 14 H 2.167726 3.387619 2.144744 1.085985 2.495760 15 C 3.576235 3.274153 4.145162 4.069306 3.908539 16 O 3.971297 4.091911 4.137860 4.064572 4.252196 17 C 3.943333 4.109254 3.282227 3.590983 4.495423 18 C 3.360688 3.149002 2.451574 3.098496 4.182190 19 C 3.101316 2.492338 3.136098 3.430901 3.808728 20 H 4.160884 3.798833 2.746743 3.750799 5.085506 21 H 3.777713 2.816634 3.739480 4.198982 4.533976 22 O 4.181859 3.780619 5.189484 4.947064 4.287548 23 O 4.777944 5.134861 3.774163 4.142850 5.289699 6 7 8 9 10 6 H 0.000000 7 H 4.913715 0.000000 8 C 2.264642 3.582883 0.000000 9 H 2.660756 4.112920 1.092357 0.000000 10 H 2.560159 4.352018 1.092787 1.758906 0.000000 11 C 3.565731 2.270532 1.578524 2.218149 2.184227 12 H 4.386976 2.603094 2.209767 2.391463 2.740677 13 H 4.000279 2.627785 2.181301 3.023095 2.306051 14 H 2.370778 4.237648 3.439877 4.262915 3.815451 15 C 4.851614 3.441885 4.561584 4.499363 5.646661 16 O 4.570426 4.477323 4.946745 4.892247 5.982308 17 C 3.487883 4.787098 4.177756 4.015332 5.140243 18 C 2.929823 3.926848 2.901818 2.621360 3.924900 19 C 3.921715 2.962932 3.228769 3.056909 4.320857 20 H 3.026549 4.614393 2.852426 2.199040 3.757166 21 H 4.550245 3.122757 3.381544 2.999042 4.418895 22 O 5.969068 3.592404 5.495400 5.474103 6.569615 23 O 3.628949 5.885080 4.851868 4.672201 5.686115 11 12 13 14 15 11 C 0.000000 12 H 1.091319 0.000000 13 H 1.094006 1.765372 0.000000 14 H 3.862625 4.920836 3.982079 0.000000 15 C 4.308130 4.546066 5.225759 4.732655 0.000000 16 O 5.068517 5.486575 5.952319 4.465267 1.408365 17 C 4.718412 5.187506 5.626151 3.996537 2.287663 18 C 3.437445 3.794805 4.428472 3.848174 2.310724 19 C 3.097182 3.265709 4.122785 4.315563 1.484511 20 H 3.668821 3.846542 4.679014 4.519083 3.210296 21 H 3.078660 2.870807 4.143956 5.175806 2.231185 22 O 4.958108 5.084280 5.800330 5.589584 1.202488 23 O 5.640242 6.172834 6.488934 4.298151 3.428658 16 17 18 19 20 16 O 0.000000 17 C 1.406991 0.000000 18 C 2.333120 1.486509 0.000000 19 C 2.332265 2.310792 1.369467 0.000000 20 H 3.255042 2.229122 1.083860 2.092732 0.000000 21 H 3.265937 3.225503 2.100466 1.083337 2.352624 22 O 2.286389 3.427588 3.484212 2.443102 4.328709 23 O 2.285312 1.202625 2.444872 3.484978 2.871828 21 22 23 21 H 0.000000 22 O 2.866040 0.000000 23 O 4.349393 4.505011 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 1.418351 -0.643143 1.471599 2 6 0 1.497469 -1.371231 0.303653 3 6 0 1.531427 1.379268 0.174122 4 6 0 1.508514 0.761707 1.407954 5 1 0 1.222135 -1.130579 2.422054 6 1 0 1.480105 2.463739 0.223037 7 1 0 1.397430 -2.444629 0.436783 8 6 0 2.337997 0.724089 -0.945827 9 1 0 1.846184 0.907432 -1.903819 10 1 0 3.329027 1.181558 -0.998402 11 6 0 2.518383 -0.823061 -0.689850 12 1 0 2.542118 -1.364902 -1.636857 13 1 0 3.481952 -0.974372 -0.194381 14 1 0 1.448651 1.352663 2.317103 15 6 0 -1.740498 -1.147789 -0.127295 16 8 0 -2.358933 -0.008247 0.422681 17 6 0 -1.730982 1.139622 -0.094714 18 6 0 -0.563129 0.686326 -0.894933 19 6 0 -0.567794 -0.683051 -0.909955 20 1 0 -0.334557 1.181203 -1.831738 21 1 0 -0.314703 -1.171308 -1.843320 22 8 0 -2.169467 -2.256590 0.053045 23 8 0 -2.141196 2.247685 0.129402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143347 0.6998281 0.5581082 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 784.3116959493 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.18D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.005740 0.007558 0.000473 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.655353011 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002099745 -0.000632337 -0.004397298 2 6 -0.014743510 0.009074392 0.002370799 3 6 -0.006996115 0.016447740 0.007408946 4 6 -0.000563647 -0.002646941 -0.004321182 5 1 0.002907242 -0.003459335 -0.003879408 6 1 0.007409728 -0.004472579 0.005940087 7 1 0.004517955 -0.007630534 0.006261683 8 6 -0.002657310 -0.015716916 -0.009531792 9 1 -0.000005086 0.000183774 0.004712756 10 1 0.001485479 0.002787825 -0.000586182 11 6 0.015748133 -0.001400895 -0.005155274 12 1 -0.000154551 -0.002218115 0.000219280 13 1 -0.001220079 -0.000632766 0.004164141 14 1 0.004070691 -0.003922482 -0.005437935 15 6 -0.009187635 0.004447263 -0.004452957 16 8 -0.001669882 0.001433718 0.005108926 17 6 -0.005188023 0.008911007 -0.004354335 18 6 0.013942675 -0.004933040 0.000885595 19 6 0.003189470 -0.009742819 0.004466939 20 1 0.001533762 0.017254329 -0.001425874 21 1 -0.016534054 -0.001044498 0.000439442 22 8 0.004625501 0.002901517 0.000278401 23 8 -0.002610489 -0.004988310 0.001285244 ------------------------------------------------------------------- Cartesian Forces: Max 0.017254329 RMS 0.006591560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012491647 RMS 0.003344362 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03877 0.00074 0.00215 0.00508 0.00626 Eigenvalues --- 0.00841 0.00902 0.01383 0.01500 0.01711 Eigenvalues --- 0.02016 0.02190 0.02472 0.02584 0.02953 Eigenvalues --- 0.03113 0.03355 0.03522 0.03597 0.03858 Eigenvalues --- 0.04005 0.04132 0.04318 0.04618 0.05034 Eigenvalues --- 0.05663 0.05845 0.05986 0.06558 0.07110 Eigenvalues --- 0.07518 0.08757 0.09730 0.10008 0.12375 Eigenvalues --- 0.12592 0.13028 0.14320 0.15750 0.17289 Eigenvalues --- 0.18869 0.21205 0.21991 0.22739 0.23750 Eigenvalues --- 0.24473 0.25597 0.38435 0.38766 0.38963 Eigenvalues --- 0.39176 0.39206 0.39250 0.39364 0.39435 Eigenvalues --- 0.39512 0.39626 0.45157 0.48913 0.51115 Eigenvalues --- 0.60106 0.61079 0.65343 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 -0.68894 -0.62439 0.09200 -0.08861 0.08424 D2 D31 D85 D11 D77 1 0.08389 -0.07715 0.06981 -0.06941 -0.06345 RFO step: Lambda0=7.728578613D-04 Lambda=-2.68657211D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09500612 RMS(Int)= 0.00414824 Iteration 2 RMS(Cart)= 0.00524568 RMS(Int)= 0.00180169 Iteration 3 RMS(Cart)= 0.00001816 RMS(Int)= 0.00180164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00180164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60513 0.00449 0.00000 -0.00866 -0.00798 2.59715 R2 2.66296 0.00292 0.00000 0.02418 0.02572 2.68868 R3 2.05230 0.00112 0.00000 0.00198 0.00198 2.05428 R4 2.05269 0.00144 0.00000 0.00241 0.00241 2.05510 R5 2.88442 0.00002 0.00000 -0.02160 -0.02241 2.86201 R6 4.70984 -0.01075 0.00000 -0.02678 -0.02677 4.68307 R7 2.60772 0.00477 0.00000 -0.00298 -0.00216 2.60555 R8 2.05373 0.00145 0.00000 0.00230 0.00230 2.05603 R9 2.88708 -0.00023 0.00000 -0.01859 -0.01922 2.86785 R10 4.63280 -0.00945 0.00000 -0.02400 -0.02386 4.60894 R11 2.05221 0.00111 0.00000 0.00228 0.00228 2.05450 R12 2.06425 0.00160 0.00000 0.00581 0.00581 2.07006 R13 2.06507 0.00167 0.00000 0.00704 0.00704 2.07211 R14 2.98298 -0.00144 0.00000 -0.03576 -0.03755 2.94542 R15 2.06229 0.00171 0.00000 0.00550 0.00550 2.06779 R16 2.06737 0.00153 0.00000 0.00834 0.00834 2.07571 R17 2.66142 -0.00237 0.00000 -0.01302 -0.01485 2.64657 R18 2.80532 -0.00163 0.00000 -0.00528 -0.00481 2.80051 R19 2.27237 -0.00493 0.00000 0.00374 0.00374 2.27611 R20 2.65883 -0.00167 0.00000 -0.00713 -0.00876 2.65007 R21 2.80909 -0.00222 0.00000 -0.00937 -0.00854 2.80055 R22 2.27263 -0.00508 0.00000 0.00244 0.00244 2.27507 R23 2.58792 0.01249 0.00000 0.01500 0.01739 2.60530 R24 2.04820 0.00105 0.00000 -0.00206 -0.00206 2.04614 R25 2.04721 0.00122 0.00000 -0.00010 -0.00010 2.04712 A1 2.07669 -0.00037 0.00000 -0.00316 -0.00534 2.07135 A2 2.11154 -0.00012 0.00000 -0.00030 0.00032 2.11186 A3 2.09270 0.00046 0.00000 0.00058 0.00107 2.09377 A4 1.99630 0.00204 0.00000 0.05570 0.05229 2.04859 A5 1.98248 0.00349 0.00000 0.06442 0.06061 2.04309 A6 1.79174 -0.00344 0.00000 -0.08716 -0.08649 1.70525 A7 2.09008 0.00019 0.00000 -0.01804 -0.02363 2.06645 A8 1.82990 -0.00163 0.00000 -0.04054 -0.04026 1.78964 A9 1.70937 -0.00345 0.00000 -0.02564 -0.02273 1.68664 A10 1.98837 0.00240 0.00000 0.04953 0.04639 2.03476 A11 2.06268 0.00214 0.00000 0.04601 0.04260 2.10528 A12 1.82267 -0.00374 0.00000 -0.08950 -0.08947 1.73320 A13 2.07814 0.00002 0.00000 -0.01798 -0.02168 2.05646 A14 1.83520 -0.00172 0.00000 -0.04021 -0.04012 1.79508 A15 1.58097 -0.00253 0.00000 -0.00738 -0.00435 1.57662 A16 2.08013 0.00035 0.00000 0.00749 0.00495 2.08508 A17 2.09573 0.00004 0.00000 -0.00407 -0.00345 2.09228 A18 2.10123 -0.00047 0.00000 -0.00807 -0.00719 2.09405 A19 1.91051 0.00106 0.00000 0.01689 0.01736 1.92787 A20 1.91189 -0.00181 0.00000 -0.02188 -0.02151 1.89038 A21 1.94097 0.00189 0.00000 0.01520 0.01342 1.95439 A22 1.87114 -0.00064 0.00000 -0.02059 -0.02076 1.85038 A23 1.93711 -0.00073 0.00000 -0.00075 0.00023 1.93734 A24 1.89070 0.00009 0.00000 0.00921 0.00900 1.89970 A25 1.96180 0.00157 0.00000 0.01640 0.01603 1.97783 A26 1.98347 -0.00090 0.00000 -0.01538 -0.01554 1.96792 A27 1.81795 0.00021 0.00000 0.00351 0.00359 1.82155 A28 1.92666 0.00078 0.00000 0.00806 0.00906 1.93572 A29 1.88562 -0.00118 0.00000 0.00260 0.00171 1.88734 A30 1.88092 -0.00068 0.00000 -0.01637 -0.01645 1.86447 A31 1.87493 -0.00132 0.00000 0.00086 0.00220 1.87713 A32 2.13043 -0.00118 0.00000 -0.00455 -0.00525 2.12517 A33 2.27778 0.00250 0.00000 0.00381 0.00311 2.28089 A34 1.89708 0.00537 0.00000 0.00784 0.00702 1.90410 A35 1.87529 -0.00147 0.00000 -0.00072 0.00117 1.87646 A36 2.13048 -0.00112 0.00000 -0.00397 -0.00494 2.12555 A37 2.27741 0.00259 0.00000 0.00466 0.00369 2.28110 A38 1.92867 -0.00123 0.00000 -0.07771 -0.07882 1.84985 A39 1.86536 -0.00083 0.00000 -0.01151 -0.01255 1.85282 A40 1.63852 -0.00421 0.00000 -0.06191 -0.05956 1.57896 A41 1.88404 -0.00099 0.00000 -0.00125 -0.00319 1.88085 A42 2.08487 0.00153 0.00000 0.03592 0.02766 2.11253 A43 2.03509 0.00459 0.00000 0.08592 0.08321 2.11830 A44 1.88750 -0.00232 0.00000 -0.09977 -0.10067 1.78683 A45 1.84205 0.00093 0.00000 0.01672 0.01531 1.85735 A46 1.67246 -0.00437 0.00000 -0.06442 -0.06327 1.60919 A47 1.88593 -0.00136 0.00000 -0.00426 -0.00493 1.88100 A48 2.09173 0.00156 0.00000 0.03418 0.02456 2.11629 A49 2.04803 0.00436 0.00000 0.08302 0.08106 2.12909 D1 -3.11922 0.00065 0.00000 0.02482 0.02966 -3.08956 D2 0.67844 -0.00690 0.00000 -0.10148 -0.10266 0.57578 D3 -1.14768 -0.00241 0.00000 -0.04998 -0.04878 -1.19646 D4 -0.04982 0.00014 0.00000 -0.02119 -0.01768 -0.06750 D5 -2.53535 -0.00742 0.00000 -0.14750 -0.15000 -2.68535 D6 1.92172 -0.00292 0.00000 -0.09600 -0.09612 1.82560 D7 0.11819 -0.00004 0.00000 -0.00683 -0.00713 0.11106 D8 -3.14129 -0.00093 0.00000 -0.05215 -0.05352 3.08837 D9 -2.95201 0.00049 0.00000 0.03871 0.03974 -2.91227 D10 0.07170 -0.00039 0.00000 -0.00660 -0.00666 0.06504 D11 -0.88080 0.00615 0.00000 0.09789 0.09939 -0.78141 D12 -3.08495 0.00449 0.00000 0.08576 0.08644 -2.99851 D13 1.15613 0.00564 0.00000 0.11107 0.11164 1.26777 D14 2.95526 -0.00270 0.00000 -0.06838 -0.06584 2.88942 D15 0.75111 -0.00436 0.00000 -0.08051 -0.07879 0.67232 D16 -1.29099 -0.00322 0.00000 -0.05520 -0.05359 -1.34459 D17 0.99715 0.00153 0.00000 0.00506 0.00482 1.00197 D18 -1.20700 -0.00012 0.00000 -0.00707 -0.00813 -1.21512 D19 3.03408 0.00102 0.00000 0.01824 0.01707 3.05115 D20 -1.13080 0.00398 0.00000 0.07750 0.07711 -1.05370 D21 0.88414 0.00180 0.00000 0.03460 0.03410 0.91824 D22 2.98734 0.00508 0.00000 0.10395 0.10091 3.08824 D23 0.96038 0.00408 0.00000 0.08500 0.08660 1.04698 D24 2.97532 0.00190 0.00000 0.04210 0.04360 3.01892 D25 -1.20467 0.00518 0.00000 0.11145 0.11041 -1.09426 D26 3.11994 0.00231 0.00000 0.04079 0.04047 -3.12277 D27 -1.14830 0.00013 0.00000 -0.00211 -0.00253 -1.15083 D28 0.95489 0.00341 0.00000 0.06724 0.06427 1.01917 D29 3.01846 -0.00029 0.00000 -0.00444 -0.00842 3.01003 D30 -0.00487 0.00056 0.00000 0.04074 0.03776 0.03288 D31 -0.69528 0.00730 0.00000 0.11866 0.11914 -0.57614 D32 2.56457 0.00815 0.00000 0.16383 0.16532 2.72990 D33 1.02588 0.00286 0.00000 0.07364 0.07281 1.09869 D34 -1.99745 0.00371 0.00000 0.11882 0.11899 -1.87846 D35 2.55993 -0.00482 0.00000 -0.07575 -0.07591 2.48401 D36 -1.67625 -0.00603 0.00000 -0.10354 -0.10353 -1.77978 D37 0.41318 -0.00590 0.00000 -0.09672 -0.09805 0.31514 D38 -1.18360 0.00401 0.00000 0.07753 0.07609 -1.10751 D39 0.86341 0.00280 0.00000 0.04973 0.04847 0.91188 D40 2.95284 0.00293 0.00000 0.05655 0.05396 3.00680 D41 0.69678 0.00053 0.00000 0.02319 0.02390 0.72068 D42 2.74379 -0.00068 0.00000 -0.00461 -0.00372 2.74007 D43 -1.44996 -0.00055 0.00000 0.00221 0.00177 -1.44820 D44 1.05779 -0.00433 0.00000 -0.10265 -0.10078 0.95701 D45 -0.98792 -0.00201 0.00000 -0.05307 -0.05212 -1.04004 D46 -3.07035 -0.00511 0.00000 -0.11860 -0.11609 3.09674 D47 -1.04065 -0.00453 0.00000 -0.09892 -0.09961 -1.14026 D48 -3.08637 -0.00221 0.00000 -0.04934 -0.05095 -3.13731 D49 1.11438 -0.00531 0.00000 -0.11487 -0.11492 0.99946 D50 3.14104 -0.00345 0.00000 -0.07081 -0.06972 3.07133 D51 1.09533 -0.00113 0.00000 -0.02123 -0.02105 1.07428 D52 -0.98710 -0.00422 0.00000 -0.08676 -0.08503 -1.07213 D53 0.33455 -0.00035 0.00000 -0.00865 -0.00842 0.32613 D54 2.56902 0.00033 0.00000 -0.00970 -0.00898 2.56003 D55 -1.66149 -0.00075 0.00000 -0.02338 -0.02275 -1.68423 D56 -1.79685 -0.00251 0.00000 -0.04031 -0.04061 -1.83746 D57 0.43762 -0.00184 0.00000 -0.04136 -0.04117 0.39644 D58 2.49030 -0.00291 0.00000 -0.05504 -0.05494 2.43536 D59 2.43654 -0.00137 0.00000 -0.02044 -0.02094 2.41559 D60 -1.61218 -0.00069 0.00000 -0.02149 -0.02151 -1.63369 D61 0.44050 -0.00177 0.00000 -0.03517 -0.03527 0.40523 D62 0.11471 -0.00145 0.00000 -0.01813 -0.01809 0.09662 D63 -3.01657 -0.00150 0.00000 -0.02920 -0.02919 -3.04577 D64 1.91257 0.00039 0.00000 -0.02165 -0.02086 1.89170 D65 -0.07346 0.00116 0.00000 0.01096 0.01080 -0.06266 D66 -2.48338 -0.00598 0.00000 -0.15621 -0.15717 -2.64055 D67 -1.24052 0.00042 0.00000 -0.00939 -0.00849 -1.24900 D68 3.05664 0.00118 0.00000 0.02322 0.02318 3.07982 D69 0.64672 -0.00595 0.00000 -0.14394 -0.14479 0.50193 D70 -0.11168 0.00148 0.00000 0.01865 0.01864 -0.09304 D71 3.03186 0.00175 0.00000 0.02935 0.02927 3.06113 D72 -1.96906 0.00105 0.00000 0.04482 0.04408 -1.92498 D73 0.06510 -0.00120 0.00000 -0.01238 -0.01236 0.05275 D74 2.44474 0.00644 0.00000 0.15863 0.15929 2.60404 D75 1.17037 0.00074 0.00000 0.03288 0.03214 1.20251 D76 -3.07866 -0.00151 0.00000 -0.02432 -0.02429 -3.10295 D77 -0.69902 0.00613 0.00000 0.14669 0.14736 -0.55166 D78 0.06399 0.00045 0.00000 0.01098 0.01148 0.07547 D79 2.08001 -0.00239 0.00000 -0.09742 -0.09836 1.98165 D80 -1.77232 0.00327 0.00000 0.04276 0.04366 -1.72866 D81 -2.01094 0.00287 0.00000 0.10914 0.11068 -1.90027 D82 0.00507 0.00002 0.00000 0.00074 0.00083 0.00590 D83 2.43594 0.00569 0.00000 0.14092 0.14285 2.57879 D84 1.86793 -0.00311 0.00000 -0.03296 -0.03396 1.83397 D85 -2.39924 -0.00595 0.00000 -0.14136 -0.14380 -2.54304 D86 0.03162 -0.00028 0.00000 -0.00118 -0.00178 0.02984 Item Value Threshold Converged? Maximum Force 0.012492 0.000450 NO RMS Force 0.003344 0.000300 NO Maximum Displacement 0.367794 0.001800 NO RMS Displacement 0.096328 0.001200 NO Predicted change in Energy=-2.032509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.296110 -1.769996 -0.753094 2 6 0 -2.363362 -2.642882 0.306339 3 6 0 -0.335653 -0.765694 0.248606 4 6 0 -1.291856 -0.762164 -0.744749 5 1 0 -2.918637 -1.908891 -1.633382 6 1 0 0.480858 -0.054726 0.140963 7 1 0 -3.106450 -3.435264 0.255019 8 6 0 -0.675297 -1.248021 1.646862 9 1 0 0.166470 -1.802624 2.075594 10 1 0 -0.817906 -0.370566 2.288794 11 6 0 -1.977398 -2.104448 1.668275 12 1 0 -1.917886 -2.886550 2.431238 13 1 0 -2.813040 -1.449199 1.949128 14 1 0 -1.189100 -0.092906 -1.595352 15 6 0 -0.482433 -4.428109 -1.478901 16 8 0 0.324960 -3.723265 -2.380415 17 6 0 1.142537 -2.835199 -1.666619 18 6 0 0.735853 -2.900789 -0.243033 19 6 0 -0.248854 -3.859138 -0.130595 20 1 0 1.453056 -2.733736 0.550759 21 1 0 -0.362948 -4.462765 0.761665 22 8 0 -1.204579 -5.322060 -1.839588 23 8 0 1.986437 -2.172201 -2.212224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374355 0.000000 3 C 2.419797 2.763833 0.000000 4 C 1.422786 2.406244 1.378800 0.000000 5 H 1.087078 2.146995 3.394199 2.179694 0.000000 6 H 3.384234 3.849089 1.088004 2.104155 4.259436 7 H 2.108569 1.087512 3.847592 3.381974 2.435395 8 C 2.942666 2.567529 1.517603 2.517142 4.028564 9 H 3.750579 3.199430 2.159916 3.341198 4.825524 10 H 3.660133 3.388507 2.133322 3.095216 4.707757 11 C 2.465048 1.514513 2.550108 2.845062 3.438766 12 H 3.395544 2.184725 3.430069 3.871927 4.298658 13 H 2.769862 2.079867 3.081624 3.169068 3.613426 14 H 2.178875 3.390825 2.140373 1.087194 2.508095 15 C 3.298755 3.148334 4.052050 3.825349 3.507907 16 O 3.651498 3.951322 4.011905 3.749348 3.790901 17 C 3.713957 4.027515 3.183706 3.327700 4.165608 18 C 3.275920 3.158078 2.438947 2.989488 4.033885 19 C 2.990531 2.478171 3.117808 3.325099 3.631745 20 H 4.084737 3.825316 2.676559 3.619389 4.956061 21 H 3.644532 2.742435 3.732601 4.102023 4.334751 22 O 3.871572 3.622951 5.086852 4.690303 3.824950 23 O 4.542140 5.048311 3.664157 3.858612 4.946124 6 7 8 9 10 6 H 0.000000 7 H 4.930500 0.000000 8 C 2.242405 3.554120 0.000000 9 H 2.626173 4.085586 1.095430 0.000000 10 H 2.529767 4.331980 1.096513 1.750782 0.000000 11 C 3.546416 2.245690 1.558652 2.202993 2.176192 12 H 4.361027 2.539626 2.200921 2.376114 2.749622 13 H 4.007965 2.626890 2.168360 3.003063 2.293335 14 H 2.409359 4.274513 3.479976 4.270428 3.911709 15 C 4.762182 3.298133 4.463245 4.466395 5.547227 16 O 4.454193 4.336246 4.831802 4.854895 5.860737 17 C 3.381746 4.701772 4.099123 4.002884 5.055991 18 C 2.883150 3.911139 2.880050 2.627964 3.902094 19 C 3.883269 2.914484 3.187341 3.044506 4.283386 20 H 2.879270 4.622629 2.817566 2.201681 3.709799 21 H 4.530793 2.973088 3.348987 3.013809 4.391491 22 O 5.874359 3.400660 5.388253 5.440116 6.458355 23 O 3.505418 5.798285 4.778230 4.672713 5.600838 11 12 13 14 15 11 C 0.000000 12 H 1.094230 0.000000 13 H 1.098420 1.760599 0.000000 14 H 3.913946 4.954695 4.127960 0.000000 15 C 4.187963 4.441409 5.104608 4.393964 0.000000 16 O 4.930853 5.374240 5.810625 4.011010 1.400506 17 C 4.624880 5.114808 5.535451 3.600247 2.283228 18 C 3.413061 3.767527 4.416710 3.663115 2.311774 19 C 3.050039 3.208517 4.087555 4.148985 1.481963 20 H 3.662358 3.863004 4.669588 4.308220 3.276666 21 H 2.998341 2.773041 4.061354 5.033261 2.244018 22 O 4.822383 4.967945 5.651599 5.234877 1.204466 23 O 5.547508 6.108663 6.393322 3.845521 3.423771 16 17 18 19 20 16 O 0.000000 17 C 1.402355 0.000000 18 C 2.326736 1.481989 0.000000 19 C 2.325815 2.311664 1.378667 0.000000 20 H 3.292954 2.241312 1.082771 2.151109 0.000000 21 H 3.300416 3.288164 2.157904 1.083287 2.516325 22 O 2.277747 3.423939 3.489530 2.444219 4.413185 23 O 2.279165 1.203918 2.443873 3.489336 2.869475 21 22 23 21 H 0.000000 22 O 2.865877 0.000000 23 O 4.428353 4.499229 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 1.171202 -0.645407 1.475749 2 6 0 1.460606 -1.366859 0.342345 3 6 0 1.488115 1.393768 0.212124 4 6 0 1.253034 0.773973 1.421124 5 1 0 0.779331 -1.132851 2.364891 6 1 0 1.416219 2.479319 0.199389 7 1 0 1.343335 -2.446821 0.393463 8 6 0 2.353790 0.728722 -0.842125 9 1 0 1.951109 0.917713 -1.843174 10 1 0 3.344419 1.198340 -0.820836 11 6 0 2.515679 -0.799956 -0.584581 12 1 0 2.589442 -1.349258 -1.528067 13 1 0 3.461907 -0.958254 -0.049679 14 1 0 0.980450 1.366083 2.291235 15 6 0 -1.637279 -1.155555 -0.177724 16 8 0 -2.258129 -0.031796 0.381853 17 6 0 -1.664902 1.127180 -0.139159 18 6 0 -0.522709 0.702919 -0.982775 19 6 0 -0.503100 -0.675476 -1.001969 20 1 0 -0.220057 1.282993 -1.845508 21 1 0 -0.160508 -1.232547 -1.865573 22 8 0 -2.034137 -2.272201 0.037551 23 8 0 -2.079265 2.225925 0.126323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2138371 0.7510110 0.5897991 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 793.8803350422 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 1.06D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.001444 0.020488 -0.004346 Ang= -2.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.675547763 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003338068 0.002407151 0.000194981 2 6 -0.011540163 0.005443847 -0.002312317 3 6 -0.006564938 0.011778837 0.000248868 4 6 -0.000360682 -0.003284606 -0.000472122 5 1 0.002578042 -0.001998783 -0.001312509 6 1 0.003319495 -0.003035124 0.002782425 7 1 0.003406363 -0.003673228 0.002507107 8 6 0.000187181 -0.006805343 -0.003197905 9 1 -0.000069291 0.001047391 0.001637813 10 1 0.000676452 0.000701999 -0.000415015 11 6 0.005228447 -0.000165189 -0.000434494 12 1 0.000094049 -0.000837719 -0.000775190 13 1 -0.000263829 -0.001398952 0.002830483 14 1 0.002503107 -0.003320424 -0.002154386 15 6 -0.009080571 0.000571118 -0.002099289 16 8 -0.001019753 0.002049938 0.001620744 17 6 -0.001978455 0.008100511 -0.003406131 18 6 0.004169089 -0.015236175 0.001481459 19 6 0.013422536 -0.002531320 0.001819981 20 1 -0.000329696 0.010772731 -0.001896639 21 1 -0.010078324 0.000897371 -0.000801302 22 8 0.004877314 0.003316360 0.001736978 23 8 -0.002514439 -0.004800391 0.002416460 ------------------------------------------------------------------- Cartesian Forces: Max 0.015236175 RMS 0.004640389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005906303 RMS 0.001736909 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03968 0.00064 0.00216 0.00491 0.00709 Eigenvalues --- 0.00873 0.00934 0.01381 0.01526 0.01870 Eigenvalues --- 0.01988 0.02149 0.02353 0.02466 0.02851 Eigenvalues --- 0.03076 0.03308 0.03449 0.03531 0.03848 Eigenvalues --- 0.03936 0.04104 0.04308 0.04569 0.04990 Eigenvalues --- 0.05629 0.05763 0.05957 0.06466 0.07054 Eigenvalues --- 0.07453 0.08721 0.09609 0.09853 0.12316 Eigenvalues --- 0.12420 0.12895 0.14282 0.15701 0.17036 Eigenvalues --- 0.18859 0.21190 0.21947 0.22703 0.23706 Eigenvalues --- 0.24437 0.25521 0.38434 0.38766 0.38962 Eigenvalues --- 0.39174 0.39206 0.39248 0.39348 0.39433 Eigenvalues --- 0.39511 0.39626 0.44930 0.48842 0.50778 Eigenvalues --- 0.60104 0.61057 0.65299 Eigenvectors required to have negative eigenvalues: R6 R10 D5 D32 D37 1 0.67787 0.62002 -0.10012 0.09695 -0.09006 D2 D31 D85 D11 D77 1 -0.08933 0.08445 -0.08055 0.07670 0.07503 RFO step: Lambda0=1.495513370D-04 Lambda=-1.21004499D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.956 Iteration 1 RMS(Cart)= 0.09223716 RMS(Int)= 0.00251358 Iteration 2 RMS(Cart)= 0.00293384 RMS(Int)= 0.00110668 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00110667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59715 0.00067 0.00000 0.00316 0.00334 2.60049 R2 2.68868 -0.00186 0.00000 -0.00395 -0.00382 2.68486 R3 2.05428 -0.00016 0.00000 -0.00067 -0.00067 2.05361 R4 2.05510 0.00023 0.00000 -0.00046 -0.00046 2.05464 R5 2.86201 0.00145 0.00000 0.00082 0.00037 2.86239 R6 4.68307 -0.00282 0.00000 -0.17301 -0.17265 4.51042 R7 2.60555 -0.00059 0.00000 -0.00196 -0.00201 2.60354 R8 2.05603 0.00023 0.00000 -0.00034 -0.00034 2.05569 R9 2.86785 0.00055 0.00000 -0.00171 -0.00215 2.86571 R10 4.60894 -0.00157 0.00000 -0.10158 -0.10139 4.50755 R11 2.05450 -0.00012 0.00000 -0.00070 -0.00070 2.05380 R12 2.07006 0.00006 0.00000 0.00103 0.00103 2.07109 R13 2.07211 0.00023 0.00000 0.00222 0.00222 2.07433 R14 2.94542 0.00051 0.00000 0.00329 0.00225 2.94768 R15 2.06779 0.00007 0.00000 0.00134 0.00134 2.06913 R16 2.07571 0.00009 0.00000 0.00267 0.00267 2.07838 R17 2.64657 -0.00091 0.00000 0.00090 -0.00030 2.64628 R18 2.80051 -0.00115 0.00000 -0.00573 -0.00571 2.79479 R19 2.27611 -0.00591 0.00000 -0.01142 -0.01142 2.26470 R20 2.65007 -0.00153 0.00000 -0.00728 -0.00805 2.64201 R21 2.80055 -0.00089 0.00000 -0.00636 -0.00563 2.79492 R22 2.27507 -0.00550 0.00000 -0.00908 -0.00908 2.26600 R23 2.60530 -0.00097 0.00000 0.00319 0.00532 2.61063 R24 2.04614 0.00005 0.00000 -0.00297 -0.00297 2.04317 R25 2.04712 -0.00010 0.00000 -0.00224 -0.00224 2.04487 A1 2.07135 0.00066 0.00000 0.00796 0.00748 2.07883 A2 2.11186 -0.00040 0.00000 -0.00903 -0.00934 2.10252 A3 2.09377 -0.00038 0.00000 -0.00414 -0.00448 2.08929 A4 2.04859 0.00151 0.00000 0.03496 0.03349 2.08208 A5 2.04309 0.00117 0.00000 0.01854 0.01773 2.06082 A6 1.70525 -0.00247 0.00000 -0.03679 -0.03669 1.66855 A7 2.06645 -0.00042 0.00000 -0.00690 -0.00907 2.05738 A8 1.78964 -0.00115 0.00000 -0.03603 -0.03567 1.75397 A9 1.68664 -0.00069 0.00000 -0.01631 -0.01592 1.67073 A10 2.03476 0.00125 0.00000 0.03056 0.02909 2.06385 A11 2.10528 0.00092 0.00000 0.01204 0.01124 2.11652 A12 1.73320 -0.00248 0.00000 -0.05584 -0.05600 1.67720 A13 2.05646 -0.00044 0.00000 -0.00726 -0.00863 2.04783 A14 1.79508 -0.00086 0.00000 -0.02547 -0.02503 1.77004 A15 1.57662 -0.00061 0.00000 -0.00022 0.00033 1.57695 A16 2.08508 0.00060 0.00000 0.00665 0.00606 2.09114 A17 2.09228 -0.00037 0.00000 -0.00477 -0.00477 2.08751 A18 2.09405 -0.00038 0.00000 -0.00643 -0.00631 2.08773 A19 1.92787 -0.00016 0.00000 -0.00288 -0.00287 1.92500 A20 1.89038 -0.00030 0.00000 -0.00288 -0.00288 1.88750 A21 1.95439 0.00058 0.00000 0.01166 0.01147 1.96586 A22 1.85038 -0.00043 0.00000 -0.01150 -0.01154 1.83884 A23 1.93734 0.00022 0.00000 0.00042 0.00056 1.93790 A24 1.89970 0.00003 0.00000 0.00391 0.00385 1.90354 A25 1.97783 -0.00065 0.00000 0.00122 0.00108 1.97891 A26 1.96792 -0.00029 0.00000 -0.01156 -0.01151 1.95641 A27 1.82155 0.00081 0.00000 0.01274 0.01268 1.83423 A28 1.93572 0.00087 0.00000 0.00019 0.00019 1.93591 A29 1.88734 0.00001 0.00000 0.00967 0.00960 1.89694 A30 1.86447 -0.00077 0.00000 -0.01130 -0.01126 1.85321 A31 1.87713 -0.00051 0.00000 -0.00163 -0.00108 1.87604 A32 2.12517 -0.00008 0.00000 -0.00009 -0.00038 2.12480 A33 2.28089 0.00059 0.00000 0.00171 0.00141 2.28230 A34 1.90410 0.00081 0.00000 0.00125 0.00075 1.90485 A35 1.87646 -0.00053 0.00000 0.00071 0.00233 1.87879 A36 2.12555 -0.00030 0.00000 -0.00125 -0.00205 2.12350 A37 2.28110 0.00082 0.00000 0.00049 -0.00033 2.28077 A38 1.84985 -0.00244 0.00000 -0.08845 -0.09011 1.75974 A39 1.85282 -0.00010 0.00000 -0.01216 -0.01208 1.84074 A40 1.57896 -0.00187 0.00000 -0.02634 -0.02595 1.55301 A41 1.88085 0.00022 0.00000 -0.00031 -0.00243 1.87842 A42 2.11253 -0.00018 0.00000 0.00476 -0.00091 2.11162 A43 2.11830 0.00270 0.00000 0.07379 0.07240 2.19070 A44 1.78683 -0.00289 0.00000 -0.11899 -0.12032 1.66651 A45 1.85735 0.00081 0.00000 0.03387 0.03358 1.89093 A46 1.60919 -0.00217 0.00000 -0.03850 -0.04011 1.56909 A47 1.88100 0.00009 0.00000 -0.00075 -0.00041 1.88059 A48 2.11629 -0.00024 0.00000 0.00106 -0.00668 2.10961 A49 2.12909 0.00264 0.00000 0.07102 0.07002 2.19911 D1 -3.08956 0.00160 0.00000 0.05694 0.05825 -3.03131 D2 0.57578 -0.00260 0.00000 -0.03037 -0.03071 0.54507 D3 -1.19646 -0.00074 0.00000 0.00408 0.00403 -1.19243 D4 -0.06750 0.00039 0.00000 0.00674 0.00780 -0.05969 D5 -2.68535 -0.00381 0.00000 -0.08057 -0.08116 -2.76651 D6 1.82560 -0.00194 0.00000 -0.04612 -0.04642 1.77918 D7 0.11106 -0.00027 0.00000 -0.02728 -0.02747 0.08359 D8 3.08837 -0.00132 0.00000 -0.05934 -0.05980 3.02858 D9 -2.91227 0.00092 0.00000 0.02274 0.02294 -2.88933 D10 0.06504 -0.00013 0.00000 -0.00932 -0.00939 0.05565 D11 -0.78141 0.00325 0.00000 0.05777 0.05770 -0.72371 D12 -2.99851 0.00285 0.00000 0.06637 0.06628 -2.93222 D13 1.26777 0.00343 0.00000 0.07791 0.07786 1.34563 D14 2.88942 -0.00159 0.00000 -0.04341 -0.04296 2.84646 D15 0.67232 -0.00199 0.00000 -0.03481 -0.03437 0.63795 D16 -1.34459 -0.00141 0.00000 -0.02327 -0.02279 -1.36738 D17 1.00197 0.00031 0.00000 0.01092 0.01052 1.01249 D18 -1.21512 -0.00009 0.00000 0.01952 0.01911 -1.19601 D19 3.05115 0.00049 0.00000 0.03105 0.03069 3.08184 D20 -1.05370 0.00077 0.00000 0.02926 0.03032 -1.02338 D21 0.91824 -0.00002 0.00000 -0.00842 -0.00846 0.90979 D22 3.08824 0.00218 0.00000 0.06132 0.05939 -3.13555 D23 1.04698 0.00121 0.00000 0.04371 0.04515 1.09213 D24 3.01892 0.00042 0.00000 0.00603 0.00638 3.02530 D25 -1.09426 0.00262 0.00000 0.07577 0.07423 -1.02004 D26 -3.12277 0.00023 0.00000 0.02129 0.02210 -3.10067 D27 -1.15083 -0.00057 0.00000 -0.01639 -0.01667 -1.16750 D28 1.01917 0.00164 0.00000 0.05336 0.05118 1.07035 D29 3.01003 -0.00080 0.00000 -0.01808 -0.01939 2.99064 D30 0.03288 0.00025 0.00000 0.01385 0.01280 0.04568 D31 -0.57614 0.00327 0.00000 0.06565 0.06573 -0.51041 D32 2.72990 0.00432 0.00000 0.09758 0.09792 2.82781 D33 1.09869 0.00123 0.00000 0.03393 0.03385 1.13254 D34 -1.87846 0.00228 0.00000 0.06586 0.06604 -1.81241 D35 2.48401 -0.00236 0.00000 -0.02948 -0.02946 2.45455 D36 -1.77978 -0.00314 0.00000 -0.04649 -0.04643 -1.82621 D37 0.31514 -0.00294 0.00000 -0.03636 -0.03643 0.27870 D38 -1.10751 0.00219 0.00000 0.06465 0.06416 -1.04335 D39 0.91188 0.00141 0.00000 0.04763 0.04719 0.95908 D40 3.00680 0.00160 0.00000 0.05777 0.05720 3.06399 D41 0.72068 0.00080 0.00000 0.03444 0.03473 0.75541 D42 2.74007 0.00002 0.00000 0.01742 0.01776 2.75783 D43 -1.44820 0.00022 0.00000 0.02756 0.02776 -1.42044 D44 0.95701 -0.00148 0.00000 -0.07135 -0.07042 0.88659 D45 -1.04004 -0.00059 0.00000 -0.02592 -0.02617 -1.06620 D46 3.09674 -0.00278 0.00000 -0.09248 -0.09150 3.00523 D47 -1.14026 -0.00166 0.00000 -0.07595 -0.07586 -1.21613 D48 -3.13731 -0.00078 0.00000 -0.03052 -0.03161 3.11426 D49 0.99946 -0.00297 0.00000 -0.09708 -0.09694 0.90252 D50 3.07133 -0.00093 0.00000 -0.06503 -0.06398 3.00735 D51 1.07428 -0.00004 0.00000 -0.01960 -0.01973 1.05455 D52 -1.07213 -0.00223 0.00000 -0.08616 -0.08506 -1.15719 D53 0.32613 -0.00037 0.00000 -0.02206 -0.02203 0.30410 D54 2.56003 -0.00056 0.00000 -0.03666 -0.03665 2.52339 D55 -1.68423 -0.00099 0.00000 -0.04447 -0.04446 -1.72869 D56 -1.83746 -0.00074 0.00000 -0.02718 -0.02720 -1.86466 D57 0.39644 -0.00093 0.00000 -0.04179 -0.04181 0.35463 D58 2.43536 -0.00137 0.00000 -0.04959 -0.04962 2.38574 D59 2.41559 -0.00036 0.00000 -0.01580 -0.01581 2.39978 D60 -1.63369 -0.00055 0.00000 -0.03040 -0.03042 -1.66411 D61 0.40523 -0.00099 0.00000 -0.03821 -0.03823 0.36700 D62 0.09662 -0.00072 0.00000 0.00740 0.00821 0.10483 D63 -3.04577 -0.00078 0.00000 -0.00142 -0.00032 -3.04609 D64 1.89170 0.00016 0.00000 -0.02100 -0.01972 1.87198 D65 -0.06266 0.00048 0.00000 -0.00672 -0.00729 -0.06995 D66 -2.64055 -0.00445 0.00000 -0.14563 -0.14444 -2.78498 D67 -1.24900 0.00023 0.00000 -0.01111 -0.01014 -1.25915 D68 3.07982 0.00055 0.00000 0.00317 0.00229 3.08211 D69 0.50193 -0.00438 0.00000 -0.13574 -0.13486 0.36708 D70 -0.09304 0.00073 0.00000 -0.00524 -0.00606 -0.09910 D71 3.06113 0.00085 0.00000 -0.00174 -0.00291 3.05822 D72 -1.92498 0.00070 0.00000 0.05664 0.05528 -1.86970 D73 0.05275 -0.00046 0.00000 0.00083 0.00126 0.05400 D74 2.60404 0.00471 0.00000 0.14608 0.14479 2.74883 D75 1.20251 0.00055 0.00000 0.05269 0.05172 1.25423 D76 -3.10295 -0.00061 0.00000 -0.00312 -0.00229 -3.10524 D77 -0.55166 0.00455 0.00000 0.14213 0.14124 -0.41042 D78 0.07547 0.00014 0.00000 0.01673 0.01746 0.09294 D79 1.98165 -0.00273 0.00000 -0.10335 -0.10445 1.87719 D80 -1.72866 0.00110 0.00000 0.00917 0.00983 -1.71883 D81 -1.90027 0.00287 0.00000 0.12375 0.12568 -1.77458 D82 0.00590 0.00000 0.00000 0.00367 0.00377 0.00967 D83 2.57879 0.00383 0.00000 0.11619 0.11805 2.69683 D84 1.83397 -0.00114 0.00000 0.00613 0.00548 1.83945 D85 -2.54304 -0.00401 0.00000 -0.11395 -0.11643 -2.65947 D86 0.02984 -0.00018 0.00000 -0.00143 -0.00215 0.02769 Item Value Threshold Converged? Maximum Force 0.005906 0.000450 NO RMS Force 0.001737 0.000300 NO Maximum Displacement 0.316493 0.001800 NO RMS Displacement 0.093265 0.001200 NO Predicted change in Energy=-8.209278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207603 -1.850621 -0.799915 2 6 0 -2.325795 -2.686331 0.286974 3 6 0 -0.301775 -0.785423 0.247134 4 6 0 -1.202521 -0.846456 -0.793582 5 1 0 -2.761887 -2.052057 -1.712690 6 1 0 0.540989 -0.103223 0.159336 7 1 0 -3.022511 -3.519925 0.243826 8 6 0 -0.675114 -1.255260 1.639809 9 1 0 0.167529 -1.782154 2.101861 10 1 0 -0.842678 -0.369406 2.265988 11 6 0 -1.961241 -2.137792 1.650995 12 1 0 -1.887070 -2.927309 2.406014 13 1 0 -2.815908 -1.511357 1.945531 14 1 0 -1.031793 -0.252031 -1.687282 15 6 0 -0.598420 -4.310335 -1.426978 16 8 0 0.157479 -3.564719 -2.340025 17 6 0 1.045019 -2.743774 -1.637895 18 6 0 0.741310 -2.884031 -0.197218 19 6 0 -0.260083 -3.827275 -0.070715 20 1 0 1.484059 -2.651935 0.553412 21 1 0 -0.449989 -4.440363 0.800490 22 8 0 -1.363521 -5.159607 -1.786950 23 8 0 1.860184 -2.069807 -2.202829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376120 0.000000 3 C 2.421392 2.776994 0.000000 4 C 1.420766 2.411324 1.377736 0.000000 5 H 1.086723 2.142694 3.390785 2.174823 0.000000 6 H 3.395338 3.860983 1.087822 2.121385 4.267485 7 H 2.130738 1.087269 3.857450 3.396471 2.459780 8 C 2.941977 2.569606 1.516467 2.523226 4.028493 9 H 3.750498 3.213723 2.157251 3.337088 4.817170 10 H 3.668348 3.388845 2.131060 3.117375 4.727002 11 C 2.479944 1.514711 2.559992 2.866908 3.458723 12 H 3.397054 2.177356 3.429519 3.877624 4.300592 13 H 2.832421 2.090834 3.119680 3.247746 3.698359 14 H 2.173808 3.390861 2.135274 1.086825 2.496790 15 C 3.005473 2.925550 3.913522 3.572756 3.140389 16 O 3.302072 3.720126 3.824761 3.410285 3.347296 17 C 3.475555 3.882114 3.033534 3.060085 3.869961 18 C 3.182336 3.111375 2.385295 2.878513 3.906562 19 C 2.869099 2.386810 3.058698 3.208739 3.479441 20 H 4.012725 3.819314 2.601322 3.505975 4.850065 21 H 3.515290 2.618965 3.699562 4.002941 4.167128 22 O 3.554729 3.368119 4.939462 4.428992 3.408491 23 O 4.308492 4.909342 3.510844 3.586465 4.648020 6 7 8 9 10 6 H 0.000000 7 H 4.937563 0.000000 8 C 2.235597 3.547922 0.000000 9 H 2.594549 4.080257 1.095973 0.000000 10 H 2.534437 4.332041 1.097686 1.744509 0.000000 11 C 3.553263 2.239801 1.559844 2.204863 2.180961 12 H 4.349540 2.513061 2.202648 2.371764 2.766447 13 H 4.054885 2.640612 2.177625 2.999778 2.302256 14 H 2.430182 4.286171 3.493311 4.258785 3.959531 15 C 4.638365 3.048369 4.329497 4.408070 5.406346 16 O 4.286706 4.097636 4.676098 4.786229 5.694356 17 C 3.233667 4.548415 3.989721 3.959858 4.943817 18 C 2.810721 3.842555 2.834399 2.613258 3.860018 19 C 3.816177 2.797215 3.116634 3.014209 4.213841 20 H 2.746017 4.599829 2.791592 2.210761 3.681923 21 H 4.494875 2.788360 3.301518 3.023403 4.344488 22 O 5.743014 3.092710 5.240277 5.373467 6.296316 23 O 3.344780 5.650635 4.675156 4.634456 5.492463 11 12 13 14 15 11 C 0.000000 12 H 1.094939 0.000000 13 H 1.099831 1.754909 0.000000 14 H 3.945132 4.964240 4.238667 0.000000 15 C 4.006388 4.273781 4.911756 4.089669 0.000000 16 O 4.738495 5.206857 5.605651 3.579712 1.400350 17 C 4.496845 4.998403 5.409857 3.244128 2.280238 18 C 3.358057 3.699604 4.373717 3.505939 2.311175 19 C 2.951708 3.096968 3.995118 3.998899 1.478941 20 H 3.652277 3.856485 4.661398 4.136395 3.317974 21 H 2.882546 2.632915 3.935450 4.906081 2.236192 22 O 4.616069 4.778933 5.417617 4.919784 1.198425 23 O 5.427695 6.001554 6.275874 3.454509 3.415647 16 17 18 19 20 16 O 0.000000 17 C 1.398093 0.000000 18 C 2.322891 1.479008 0.000000 19 C 2.322297 2.309398 1.381484 0.000000 20 H 3.311340 2.236743 1.081199 2.193853 0.000000 21 H 3.316415 3.325536 2.199269 1.082100 2.645763 22 O 2.272223 3.414605 3.483648 2.436831 4.458074 23 O 2.269976 1.199115 2.436661 3.482834 2.842043 21 22 23 21 H 0.000000 22 O 2.836670 0.000000 23 O 4.469492 4.484651 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 0.935895 -0.630368 1.457961 2 6 0 1.361449 -1.355180 0.368348 3 6 0 1.394938 1.419221 0.253137 4 6 0 1.002405 0.788135 1.413225 5 1 0 0.410709 -1.119417 2.274035 6 1 0 1.300855 2.501595 0.198622 7 1 0 1.216781 -2.432719 0.356745 8 6 0 2.345858 0.752960 -0.722323 9 1 0 2.039587 0.960914 -1.753880 10 1 0 3.332438 1.221350 -0.611942 11 6 0 2.480024 -0.781571 -0.476702 12 1 0 2.599171 -1.319968 -1.422654 13 1 0 3.398304 -0.967261 0.099413 14 1 0 0.572300 1.371616 2.223009 15 6 0 -1.498834 -1.172936 -0.218518 16 8 0 -2.128053 -0.065726 0.363849 17 6 0 -1.591078 1.105106 -0.179726 18 6 0 -0.468083 0.716631 -1.060313 19 6 0 -0.407596 -0.663429 -1.076929 20 1 0 -0.130773 1.369738 -1.853196 21 1 0 0.005054 -1.272480 -1.870476 22 8 0 -1.853662 -2.293912 0.013284 23 8 0 -2.027572 2.186540 0.099288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200707 0.8233452 0.6321002 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 807.9806126418 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 9.10D-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= 0.999741 -0.001239 0.021510 -0.007351 Ang= -2.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682633325 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000401403 0.003141205 0.000348702 2 6 -0.004002436 0.006132166 -0.000022268 3 6 -0.005394946 0.004326844 0.000976262 4 6 -0.002830975 0.000459012 -0.000246591 5 1 0.001556686 -0.000743536 -0.000713974 6 1 0.001442589 -0.001672213 0.001143883 7 1 0.001625934 -0.001277533 0.000324863 8 6 -0.001244544 -0.002626775 -0.000259597 9 1 -0.000491703 0.000810137 0.000925815 10 1 -0.000326117 0.000317757 -0.000566659 11 6 0.002443770 0.001511994 0.000012748 12 1 0.000487235 -0.000497659 -0.000855482 13 1 0.000565846 -0.000794709 0.001552998 14 1 0.001117067 -0.001962037 -0.001049047 15 6 0.000689381 0.004550438 0.000987729 16 8 -0.001851172 0.000709795 0.000529603 17 6 -0.003601577 0.001191985 0.001304895 18 6 0.001249514 -0.013222966 0.000003033 19 6 0.011365994 -0.002758422 0.000020428 20 1 -0.000705101 0.004806519 -0.000670355 21 1 -0.003520189 0.001072690 -0.000098300 22 8 -0.002462163 -0.004942843 -0.001724087 23 8 0.004288310 0.001468149 -0.001924598 ------------------------------------------------------------------- Cartesian Forces: Max 0.013222966 RMS 0.002987201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005592181 RMS 0.001091419 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03778 0.00060 0.00222 0.00419 0.00756 Eigenvalues --- 0.00870 0.01060 0.01389 0.01531 0.01889 Eigenvalues --- 0.01997 0.02112 0.02416 0.02504 0.02923 Eigenvalues --- 0.03025 0.03275 0.03395 0.03480 0.03829 Eigenvalues --- 0.03872 0.04088 0.04302 0.04549 0.04913 Eigenvalues --- 0.05570 0.05677 0.05942 0.06585 0.07063 Eigenvalues --- 0.07405 0.08695 0.09487 0.09744 0.12220 Eigenvalues --- 0.12253 0.12772 0.14275 0.15669 0.16877 Eigenvalues --- 0.18857 0.21188 0.21922 0.22678 0.23674 Eigenvalues --- 0.24406 0.25459 0.38433 0.38766 0.38962 Eigenvalues --- 0.39173 0.39205 0.39246 0.39339 0.39431 Eigenvalues --- 0.39511 0.39627 0.44828 0.48797 0.50476 Eigenvalues --- 0.60105 0.61451 0.65230 Eigenvectors required to have negative eigenvalues: R6 R10 D32 D5 D85 1 -0.62237 -0.59420 -0.12308 0.12170 0.11979 D77 D74 D69 D83 D66 1 -0.11865 -0.11576 0.11507 -0.11250 0.10903 RFO step: Lambda0=1.619107633D-03 Lambda=-1.97808461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04097454 RMS(Int)= 0.00102939 Iteration 2 RMS(Cart)= 0.00155038 RMS(Int)= 0.00021275 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00021275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60049 0.00037 0.00000 0.01443 0.01460 2.61509 R2 2.68486 -0.00318 0.00000 -0.02119 -0.02102 2.66384 R3 2.05361 -0.00006 0.00000 -0.00099 -0.00099 2.05262 R4 2.05464 -0.00007 0.00000 -0.00054 -0.00054 2.05410 R5 2.86239 0.00032 0.00000 -0.00248 -0.00240 2.85999 R6 4.51042 0.00420 0.00000 -0.21013 -0.21011 4.30031 R7 2.60354 0.00052 0.00000 0.01509 0.01511 2.61865 R8 2.05569 -0.00002 0.00000 -0.00040 -0.00040 2.05529 R9 2.86571 -0.00018 0.00000 -0.00462 -0.00471 2.86100 R10 4.50755 0.00451 0.00000 -0.14279 -0.14286 4.36469 R11 2.05380 -0.00004 0.00000 -0.00088 -0.00088 2.05293 R12 2.07109 -0.00038 0.00000 -0.00109 -0.00109 2.07000 R13 2.07433 -0.00002 0.00000 0.00015 0.00015 2.07447 R14 2.94768 -0.00332 0.00000 -0.01616 -0.01628 2.93140 R15 2.06913 -0.00020 0.00000 -0.00027 -0.00027 2.06886 R16 2.07838 -0.00048 0.00000 -0.00122 -0.00122 2.07716 R17 2.64628 -0.00027 0.00000 -0.00713 -0.00720 2.63908 R18 2.79479 0.00081 0.00000 0.00484 0.00480 2.79959 R19 2.26470 0.00559 0.00000 0.01114 0.01114 2.27583 R20 2.64201 0.00062 0.00000 0.01538 0.01535 2.65737 R21 2.79492 0.00062 0.00000 -0.00398 -0.00390 2.79102 R22 2.26600 0.00465 0.00000 0.00622 0.00622 2.27222 R23 2.61063 -0.00330 0.00000 0.00407 0.00400 2.61463 R24 2.04317 0.00008 0.00000 0.00037 0.00037 2.04354 R25 2.04487 -0.00007 0.00000 0.00023 0.00023 2.04510 A1 2.07883 -0.00037 0.00000 -0.01142 -0.01178 2.06705 A2 2.10252 0.00047 0.00000 -0.00160 -0.00170 2.10082 A3 2.08929 -0.00025 0.00000 0.00722 0.00700 2.09630 A4 2.08208 -0.00004 0.00000 0.01317 0.01375 2.09583 A5 2.06082 0.00081 0.00000 0.01155 0.01147 2.07229 A6 1.66855 0.00044 0.00000 0.04544 0.04554 1.71410 A7 2.05738 -0.00037 0.00000 -0.02231 -0.02287 2.03451 A8 1.75397 -0.00133 0.00000 -0.03613 -0.03680 1.71717 A9 1.67073 0.00001 0.00000 -0.01435 -0.01494 1.65578 A10 2.06385 0.00016 0.00000 0.01367 0.01397 2.07782 A11 2.11652 0.00090 0.00000 0.00634 0.00586 2.12238 A12 1.67720 0.00010 0.00000 0.01284 0.01278 1.68998 A13 2.04783 -0.00076 0.00000 -0.01944 -0.01928 2.02855 A14 1.77004 -0.00097 0.00000 -0.02591 -0.02602 1.74403 A15 1.57695 0.00003 0.00000 0.01035 0.01034 1.58729 A16 2.09114 -0.00048 0.00000 -0.01257 -0.01293 2.07821 A17 2.08751 -0.00019 0.00000 0.00638 0.00650 2.09401 A18 2.08773 0.00052 0.00000 0.00187 0.00184 2.08958 A19 1.92500 0.00012 0.00000 0.00038 0.00082 1.92582 A20 1.88750 0.00017 0.00000 -0.00315 -0.00309 1.88441 A21 1.96586 -0.00023 0.00000 -0.00207 -0.00287 1.96300 A22 1.83884 -0.00017 0.00000 -0.00179 -0.00192 1.83692 A23 1.93790 0.00002 0.00000 0.00346 0.00354 1.94144 A24 1.90354 0.00010 0.00000 0.00305 0.00344 1.90698 A25 1.97891 -0.00028 0.00000 -0.00543 -0.00609 1.97282 A26 1.95641 -0.00013 0.00000 -0.01184 -0.01182 1.94460 A27 1.83423 0.00056 0.00000 0.01052 0.01090 1.84513 A28 1.93591 0.00019 0.00000 0.00334 0.00361 1.93952 A29 1.89694 -0.00008 0.00000 0.00709 0.00708 1.90402 A30 1.85321 -0.00023 0.00000 -0.00239 -0.00246 1.85075 A31 1.87604 -0.00060 0.00000 -0.00109 -0.00139 1.87465 A32 2.12480 0.00014 0.00000 0.00358 0.00371 2.12851 A33 2.28230 0.00046 0.00000 -0.00240 -0.00227 2.28003 A34 1.90485 0.00016 0.00000 0.00292 0.00253 1.90738 A35 1.87879 -0.00083 0.00000 -0.00941 -0.00954 1.86925 A36 2.12350 0.00061 0.00000 0.00468 0.00468 2.12818 A37 2.28077 0.00022 0.00000 0.00499 0.00499 2.28576 A38 1.75974 -0.00073 0.00000 0.01155 0.01168 1.77142 A39 1.84074 -0.00017 0.00000 0.00423 0.00406 1.84480 A40 1.55301 -0.00095 0.00000 -0.02901 -0.02896 1.52405 A41 1.87842 0.00070 0.00000 0.00671 0.00652 1.88494 A42 2.11162 -0.00076 0.00000 -0.02485 -0.02493 2.08669 A43 2.19070 0.00092 0.00000 0.02504 0.02518 2.21587 A44 1.66651 -0.00043 0.00000 0.00959 0.00945 1.67596 A45 1.89093 -0.00074 0.00000 0.00324 0.00326 1.89419 A46 1.56909 -0.00050 0.00000 -0.00875 -0.00867 1.56042 A47 1.88059 0.00057 0.00000 -0.00418 -0.00422 1.87637 A48 2.10961 -0.00062 0.00000 -0.00960 -0.00951 2.10010 A49 2.19911 0.00076 0.00000 0.01194 0.01192 2.21103 D1 -3.03131 0.00077 0.00000 0.04234 0.04220 -2.98910 D2 0.54507 -0.00012 0.00000 0.04194 0.04196 0.58703 D3 -1.19243 -0.00053 0.00000 0.03092 0.03081 -1.16162 D4 -0.05969 -0.00023 0.00000 0.00407 0.00416 -0.05553 D5 -2.76651 -0.00112 0.00000 0.00367 0.00392 -2.76258 D6 1.77918 -0.00153 0.00000 -0.00735 -0.00723 1.77195 D7 0.08359 -0.00034 0.00000 -0.03186 -0.03164 0.05195 D8 3.02858 -0.00116 0.00000 -0.05664 -0.05634 2.97224 D9 -2.88933 0.00058 0.00000 0.00697 0.00715 -2.88218 D10 0.05565 -0.00024 0.00000 -0.01781 -0.01754 0.03811 D11 -0.72371 0.00021 0.00000 0.00662 0.00682 -0.71690 D12 -2.93222 0.00029 0.00000 0.01647 0.01659 -2.91563 D13 1.34563 0.00032 0.00000 0.01902 0.01909 1.36472 D14 2.84646 -0.00074 0.00000 -0.00254 -0.00227 2.84419 D15 0.63795 -0.00066 0.00000 0.00731 0.00751 0.64546 D16 -1.36738 -0.00064 0.00000 0.00986 0.01001 -1.35737 D17 1.01249 0.00088 0.00000 0.05304 0.05315 1.06564 D18 -1.19601 0.00096 0.00000 0.06290 0.06292 -1.13309 D19 3.08184 0.00099 0.00000 0.06545 0.06542 -3.13592 D20 -1.02338 0.00010 0.00000 -0.01435 -0.01422 -1.03760 D21 0.90979 0.00038 0.00000 -0.01437 -0.01428 0.89550 D22 -3.13555 0.00080 0.00000 -0.00425 -0.00416 -3.13971 D23 1.09213 -0.00011 0.00000 0.00372 0.00342 1.09555 D24 3.02530 0.00017 0.00000 0.00371 0.00335 3.02865 D25 -1.02004 0.00059 0.00000 0.01382 0.01348 -1.00656 D26 -3.10067 -0.00080 0.00000 -0.03139 -0.03106 -3.13173 D27 -1.16750 -0.00052 0.00000 -0.03141 -0.03113 -1.19863 D28 1.07035 -0.00009 0.00000 -0.02129 -0.02100 1.04934 D29 2.99064 -0.00051 0.00000 -0.02796 -0.02761 2.96302 D30 0.04568 0.00040 0.00000 -0.00369 -0.00352 0.04217 D31 -0.51041 0.00029 0.00000 -0.03011 -0.02977 -0.54019 D32 2.82781 0.00119 0.00000 -0.00584 -0.00567 2.82214 D33 1.13254 0.00052 0.00000 -0.00903 -0.00862 1.12393 D34 -1.81241 0.00143 0.00000 0.01525 0.01548 -1.79693 D35 2.45455 -0.00011 0.00000 0.07937 0.07945 2.53399 D36 -1.82621 -0.00015 0.00000 0.07568 0.07587 -1.75034 D37 0.27870 -0.00005 0.00000 0.07607 0.07630 0.35500 D38 -1.04335 0.00086 0.00000 0.08372 0.08375 -0.95960 D39 0.95908 0.00082 0.00000 0.08003 0.08018 1.03926 D40 3.06399 0.00091 0.00000 0.08042 0.08060 -3.13859 D41 0.75541 -0.00032 0.00000 0.05743 0.05745 0.81286 D42 2.75783 -0.00036 0.00000 0.05374 0.05388 2.81171 D43 -1.42044 -0.00026 0.00000 0.05413 0.05430 -1.36613 D44 0.88659 -0.00021 0.00000 -0.00009 0.00010 0.88669 D45 -1.06620 -0.00064 0.00000 -0.01305 -0.01279 -1.07899 D46 3.00523 -0.00126 0.00000 -0.03058 -0.03054 2.97469 D47 -1.21613 -0.00017 0.00000 -0.01196 -0.01183 -1.22795 D48 3.11426 -0.00060 0.00000 -0.02491 -0.02472 3.08955 D49 0.90252 -0.00122 0.00000 -0.04245 -0.04247 0.86004 D50 3.00735 0.00071 0.00000 0.00857 0.00853 3.01588 D51 1.05455 0.00028 0.00000 -0.00439 -0.00436 1.05020 D52 -1.15719 -0.00034 0.00000 -0.02193 -0.02211 -1.17931 D53 0.30410 -0.00040 0.00000 -0.06383 -0.06353 0.24057 D54 2.52339 -0.00065 0.00000 -0.08149 -0.08137 2.44202 D55 -1.72869 -0.00088 0.00000 -0.07828 -0.07805 -1.80674 D56 -1.86466 -0.00041 0.00000 -0.06543 -0.06517 -1.92983 D57 0.35463 -0.00065 0.00000 -0.08309 -0.08301 0.27162 D58 2.38574 -0.00088 0.00000 -0.07987 -0.07969 2.30605 D59 2.39978 -0.00027 0.00000 -0.06703 -0.06691 2.33287 D60 -1.66411 -0.00052 0.00000 -0.08469 -0.08476 -1.74887 D61 0.36700 -0.00074 0.00000 -0.08148 -0.08143 0.28557 D62 0.10483 -0.00008 0.00000 0.04437 0.04445 0.14928 D63 -3.04609 -0.00006 0.00000 0.05379 0.05384 -2.99225 D64 1.87198 -0.00082 0.00000 -0.02560 -0.02567 1.84631 D65 -0.06995 0.00002 0.00000 -0.03178 -0.03179 -0.10174 D66 -2.78498 -0.00174 0.00000 -0.03130 -0.03142 -2.81641 D67 -1.25915 -0.00083 0.00000 -0.03621 -0.03621 -1.29535 D68 3.08211 0.00000 0.00000 -0.04240 -0.04232 3.03978 D69 0.36708 -0.00176 0.00000 -0.04191 -0.04196 0.32512 D70 -0.09910 0.00009 0.00000 -0.03962 -0.03962 -0.13873 D71 3.05822 -0.00009 0.00000 -0.05530 -0.05542 3.00280 D72 -1.86970 0.00019 0.00000 0.00740 0.00732 -1.86239 D73 0.05400 -0.00007 0.00000 0.01892 0.01882 0.07283 D74 2.74883 0.00196 0.00000 0.04100 0.04062 2.78945 D75 1.25423 0.00039 0.00000 0.02498 0.02505 1.27928 D76 -3.10524 0.00013 0.00000 0.03650 0.03655 -3.06869 D77 -0.41042 0.00217 0.00000 0.05858 0.05836 -0.35206 D78 0.09294 -0.00004 0.00000 0.01426 0.01448 0.10742 D79 1.87719 -0.00059 0.00000 0.02466 0.02470 1.90189 D80 -1.71883 0.00085 0.00000 0.01709 0.01720 -1.70163 D81 -1.77458 0.00057 0.00000 -0.00301 -0.00291 -1.77749 D82 0.00967 0.00002 0.00000 0.00739 0.00731 0.01698 D83 2.69683 0.00146 0.00000 -0.00018 -0.00019 2.69664 D84 1.83945 -0.00103 0.00000 -0.00981 -0.00991 1.82955 D85 -2.65947 -0.00158 0.00000 0.00059 0.00031 -2.65917 D86 0.02769 -0.00014 0.00000 -0.00698 -0.00719 0.02050 Item Value Threshold Converged? Maximum Force 0.005592 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.157589 0.001800 NO RMS Displacement 0.041798 0.001200 NO Predicted change in Energy=-3.347056D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.199245 -1.826553 -0.816676 2 6 0 -2.282109 -2.690621 0.261076 3 6 0 -0.288679 -0.807066 0.239777 4 6 0 -1.193363 -0.839008 -0.809401 5 1 0 -2.759915 -2.026563 -1.725233 6 1 0 0.582872 -0.160639 0.166105 7 1 0 -2.949804 -3.547487 0.222348 8 6 0 -0.674557 -1.253631 1.633978 9 1 0 0.175388 -1.736849 2.127927 10 1 0 -0.883699 -0.356577 2.231170 11 6 0 -1.923667 -2.173425 1.637496 12 1 0 -1.808602 -2.992419 2.354842 13 1 0 -2.795329 -1.594750 1.974468 14 1 0 -1.002255 -0.252251 -1.703480 15 6 0 -0.632339 -4.297032 -1.405879 16 8 0 0.109979 -3.545185 -2.319124 17 6 0 1.019570 -2.731729 -1.620279 18 6 0 0.696022 -2.852845 -0.184308 19 6 0 -0.313834 -3.789220 -0.051086 20 1 0 1.440932 -2.590371 0.554361 21 1 0 -0.525028 -4.392477 0.822230 22 8 0 -1.371628 -5.179780 -1.758854 23 8 0 1.867955 -2.094713 -2.186169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383847 0.000000 3 C 2.409504 2.742626 0.000000 4 C 1.409644 2.399950 1.385730 0.000000 5 H 1.086200 2.148184 3.384589 2.168668 0.000000 6 H 3.388407 3.823342 1.087611 2.137009 4.270019 7 H 2.145816 1.086985 3.819921 3.389019 2.478375 8 C 2.942554 2.556174 1.513975 2.532030 4.028703 9 H 3.783863 3.230187 2.155218 3.362662 4.852503 10 H 3.630545 3.359253 2.126649 3.094140 4.686381 11 C 2.493837 1.513441 2.548282 2.881201 3.468260 12 H 3.401525 2.167751 3.399916 3.876613 4.299405 13 H 2.863484 2.097628 3.148475 3.299602 3.724984 14 H 2.167402 3.382773 2.143189 1.086362 2.497604 15 C 2.984229 2.842716 3.873776 3.553655 3.127874 16 O 3.247085 3.620746 3.768846 3.361749 3.300790 17 C 3.438879 3.800299 2.979203 3.022745 3.846139 18 C 3.136197 3.015617 2.309695 2.831264 3.873073 19 C 2.827183 2.275625 2.996410 3.170546 3.448629 20 H 3.964095 3.735920 2.504135 3.444797 4.812645 21 H 3.474620 2.509689 3.640094 3.966867 4.133018 22 O 3.580054 3.332417 4.928279 4.446970 3.445468 23 O 4.299946 4.854600 3.492036 3.583846 4.651267 6 7 8 9 10 6 H 0.000000 7 H 4.894252 0.000000 8 C 2.220453 3.525794 0.000000 9 H 2.549358 4.083683 1.095396 0.000000 10 H 2.540416 4.299542 1.097763 1.742835 0.000000 11 C 3.535398 2.223431 1.551229 2.199354 2.175987 12 H 4.304497 2.481526 2.197518 2.358848 2.796141 13 H 4.091344 2.628112 2.174849 2.978070 2.292007 14 H 2.452829 4.284897 3.499825 4.274407 3.937818 15 C 4.588858 2.929775 4.301721 4.437877 5.368286 16 O 4.225535 3.977608 4.636134 4.801107 5.644448 17 C 3.161072 4.451591 3.955380 3.968814 4.908914 18 C 2.717271 3.733623 2.782470 2.619721 3.815941 19 C 3.744042 2.661116 3.065742 3.033095 4.161307 20 H 2.605879 4.506092 2.725388 2.192308 3.633928 21 H 4.423392 2.636930 3.245559 3.041019 4.289784 22 O 5.719905 3.013334 5.235635 5.417943 6.278667 23 O 3.305340 5.578737 4.665331 4.648040 5.486857 11 12 13 14 15 11 C 0.000000 12 H 1.094795 0.000000 13 H 1.099186 1.752654 0.000000 14 H 3.962579 4.962730 4.306358 0.000000 15 C 3.929295 4.150738 4.838140 4.072550 0.000000 16 O 4.655350 5.082564 5.538949 3.529802 1.396541 17 C 4.425771 4.885499 5.363617 3.200392 2.285814 18 C 3.262415 3.569300 4.293326 3.457617 2.311375 19 C 2.837897 2.942398 3.882832 3.964149 1.481480 20 H 3.559151 3.736689 4.577540 4.066179 3.324708 21 H 2.746824 2.440619 3.782750 4.873236 2.232732 22 O 4.569257 4.679528 5.368153 4.941665 1.204319 23 O 5.385444 5.911322 6.269536 3.444671 3.422066 16 17 18 19 20 16 O 0.000000 17 C 1.406218 0.000000 18 C 2.319530 1.476944 0.000000 19 C 2.320166 2.314870 1.383603 0.000000 20 H 3.307571 2.219592 1.081395 2.209753 0.000000 21 H 3.315003 3.333124 2.207839 1.082221 2.680362 22 O 2.276173 3.424907 3.488409 2.443166 4.468389 23 O 2.282986 1.202405 2.440418 3.491438 2.817540 21 22 23 21 H 0.000000 22 O 2.828174 0.000000 23 O 4.478454 4.493900 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 0.904686 -0.607421 1.486802 2 6 0 1.290127 -1.340484 0.378161 3 6 0 1.386666 1.396927 0.239409 4 6 0 0.985899 0.798445 1.423239 5 1 0 0.372262 -1.086084 2.303649 6 1 0 1.289769 2.475018 0.133442 7 1 0 1.107080 -2.411353 0.342514 8 6 0 2.352724 0.715786 -0.706581 9 1 0 2.100565 0.954630 -1.745456 10 1 0 3.348131 1.149212 -0.544127 11 6 0 2.419627 -0.817781 -0.482951 12 1 0 2.476531 -1.353420 -1.436066 13 1 0 3.344482 -1.062160 0.058466 14 1 0 0.546027 1.403739 2.210839 15 6 0 -1.485035 -1.163500 -0.211913 16 8 0 -2.091934 -0.047671 0.368539 17 6 0 -1.548114 1.121363 -0.192772 18 6 0 -0.409877 0.708235 -1.038412 19 6 0 -0.359107 -0.674433 -1.041301 20 1 0 -0.050312 1.373692 -1.811261 21 1 0 0.065574 -1.304164 -1.812201 22 8 0 -1.882717 -2.282284 -0.010531 23 8 0 -2.003560 2.209715 0.039257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235246 0.8424470 0.6430208 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5319449677 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= 8.49D-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= 0.999962 0.004380 0.004365 0.006132 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682344114 A.U. after 13 cycles NFock= 13 Conv=0.87D-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 -0.001447606 0.002834855 0.000089950 2 6 -0.000488753 -0.000207915 0.001653590 3 6 0.000733021 0.000116479 -0.000461424 4 6 -0.002623494 0.001501382 0.000972945 5 1 0.000821353 -0.000143211 -0.000710804 6 1 0.000109281 -0.000022722 -0.000501952 7 1 -0.000490350 0.000292732 -0.001432370 8 6 -0.000957320 0.001383241 0.001078266 9 1 -0.000039627 0.000623460 0.000436828 10 1 -0.000385539 0.000457751 -0.000417789 11 6 -0.001753916 0.001141697 0.000906612 12 1 0.000177873 -0.000330701 -0.000451865 13 1 0.000402729 -0.000406193 0.001071607 14 1 0.000577043 -0.001013709 -0.000726066 15 6 -0.001684049 -0.003069513 0.000099852 16 8 0.001367921 0.002277907 -0.000924969 17 6 -0.001469166 -0.000850930 -0.001675935 18 6 0.006665423 -0.000854154 0.000937772 19 6 0.000730247 -0.005815747 -0.001024608 20 1 -0.000437121 0.000506904 -0.000045651 21 1 -0.000116433 -0.000068668 -0.000595098 22 8 0.002362428 0.003158547 0.000960735 23 8 -0.002053944 -0.001511492 0.000760376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006665423 RMS 0.001586012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004399448 RMS 0.000846281 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03223 -0.00198 0.00098 0.00264 0.00768 Eigenvalues --- 0.00885 0.01147 0.01392 0.01586 0.01853 Eigenvalues --- 0.01999 0.02118 0.02420 0.02530 0.03013 Eigenvalues --- 0.03191 0.03281 0.03417 0.03480 0.03827 Eigenvalues --- 0.03880 0.04088 0.04301 0.04557 0.04918 Eigenvalues --- 0.05569 0.05686 0.05943 0.06575 0.07151 Eigenvalues --- 0.07405 0.08692 0.09524 0.09820 0.12119 Eigenvalues --- 0.12212 0.12739 0.14263 0.15688 0.16911 Eigenvalues --- 0.18873 0.21191 0.21926 0.22690 0.23661 Eigenvalues --- 0.24423 0.25547 0.38433 0.38766 0.38963 Eigenvalues --- 0.39173 0.39206 0.39246 0.39344 0.39432 Eigenvalues --- 0.39511 0.39627 0.44935 0.48814 0.50539 Eigenvalues --- 0.60108 0.61653 0.65204 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D69 D5 1 -0.57939 -0.56875 -0.14713 0.14173 0.13433 D74 D32 D85 D66 D83 1 -0.13420 -0.13413 0.12834 0.12558 -0.11927 RFO step: Lambda0=5.087300138D-04 Lambda=-3.54946579D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.06950977 RMS(Int)= 0.00329737 Iteration 2 RMS(Cart)= 0.00425671 RMS(Int)= 0.00076208 Iteration 3 RMS(Cart)= 0.00000945 RMS(Int)= 0.00076204 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61509 0.00137 0.00000 0.01804 0.01818 2.63327 R2 2.66384 -0.00152 0.00000 -0.02889 -0.02833 2.63551 R3 2.05262 0.00020 0.00000 0.00059 0.00059 2.05321 R4 2.05410 0.00013 0.00000 0.00131 0.00131 2.05541 R5 2.85999 0.00174 0.00000 0.00342 0.00382 2.86381 R6 4.30031 0.00440 0.00000 0.01429 0.01419 4.31449 R7 2.61865 0.00045 0.00000 0.01407 0.01447 2.63312 R8 2.05529 0.00010 0.00000 0.00076 0.00076 2.05604 R9 2.86100 0.00131 0.00000 0.00543 0.00476 2.86576 R10 4.36469 0.00366 0.00000 -0.21072 -0.21072 4.15397 R11 2.05293 0.00015 0.00000 0.00031 0.00031 2.05324 R12 2.07000 -0.00012 0.00000 -0.00075 -0.00075 2.06925 R13 2.07447 0.00022 0.00000 -0.00062 -0.00062 2.07385 R14 2.93140 0.00130 0.00000 0.03879 0.03837 2.96976 R15 2.06886 -0.00003 0.00000 -0.00075 -0.00075 2.06811 R16 2.07716 -0.00021 0.00000 -0.00227 -0.00227 2.07489 R17 2.63908 0.00085 0.00000 0.02214 0.02232 2.66140 R18 2.79959 -0.00045 0.00000 -0.00701 -0.00690 2.79269 R19 2.27583 -0.00405 0.00000 -0.01612 -0.01612 2.25971 R20 2.65737 -0.00200 0.00000 -0.04500 -0.04502 2.61235 R21 2.79102 0.00037 0.00000 0.01348 0.01330 2.80432 R22 2.27222 -0.00260 0.00000 -0.00312 -0.00312 2.26909 R23 2.61463 0.00266 0.00000 0.03271 0.03247 2.64710 R24 2.04354 -0.00020 0.00000 -0.00201 -0.00201 2.04153 R25 2.04510 -0.00042 0.00000 -0.00141 -0.00141 2.04369 A1 2.06705 0.00029 0.00000 -0.00071 -0.00230 2.06475 A2 2.10082 0.00032 0.00000 -0.00351 -0.00297 2.09785 A3 2.09630 -0.00074 0.00000 -0.00299 -0.00262 2.09368 A4 2.09583 -0.00054 0.00000 -0.04171 -0.04114 2.05469 A5 2.07229 -0.00061 0.00000 0.00013 -0.00095 2.07135 A6 1.71410 0.00010 0.00000 0.01914 0.01924 1.73334 A7 2.03451 0.00085 0.00000 0.02745 0.02744 2.06195 A8 1.71717 -0.00058 0.00000 0.00194 0.00168 1.71885 A9 1.65578 0.00123 0.00000 0.01376 0.01364 1.66942 A10 2.07782 -0.00017 0.00000 -0.01542 -0.01497 2.06286 A11 2.12238 -0.00054 0.00000 -0.02231 -0.02703 2.09535 A12 1.68998 0.00015 0.00000 0.04001 0.04138 1.73136 A13 2.02855 0.00046 0.00000 0.01303 0.01421 2.04276 A14 1.74403 -0.00054 0.00000 -0.04911 -0.04983 1.69419 A15 1.58729 0.00110 0.00000 0.07825 0.07873 1.66602 A16 2.07821 0.00050 0.00000 -0.01057 -0.01169 2.06652 A17 2.09401 -0.00060 0.00000 0.00406 0.00474 2.09874 A18 2.08958 -0.00003 0.00000 0.00392 0.00430 2.09388 A19 1.92582 -0.00018 0.00000 0.00209 0.00355 1.92937 A20 1.88441 0.00000 0.00000 -0.00891 -0.00812 1.87629 A21 1.96300 0.00005 0.00000 0.00171 -0.00203 1.96097 A22 1.83692 -0.00002 0.00000 0.01213 0.01158 1.84851 A23 1.94144 -0.00002 0.00000 0.00125 0.00239 1.94383 A24 1.90698 0.00018 0.00000 -0.00813 -0.00711 1.89988 A25 1.97282 -0.00053 0.00000 -0.01671 -0.01922 1.95360 A26 1.94460 0.00002 0.00000 -0.00349 -0.00316 1.94144 A27 1.84513 0.00053 0.00000 0.01763 0.01866 1.86379 A28 1.93952 0.00031 0.00000 -0.00526 -0.00424 1.93528 A29 1.90402 -0.00006 0.00000 0.01035 0.01067 1.91469 A30 1.85075 -0.00024 0.00000 0.00026 -0.00010 1.85065 A31 1.87465 0.00046 0.00000 0.00162 0.00148 1.87613 A32 2.12851 -0.00048 0.00000 -0.01025 -0.01022 2.11829 A33 2.28003 0.00002 0.00000 0.00863 0.00865 2.28868 A34 1.90738 -0.00028 0.00000 -0.00484 -0.00531 1.90207 A35 1.86925 0.00132 0.00000 0.01895 0.01841 1.88766 A36 2.12818 -0.00125 0.00000 -0.00628 -0.00604 2.12214 A37 2.28576 -0.00007 0.00000 -0.01266 -0.01242 2.27334 A38 1.77142 -0.00023 0.00000 -0.08616 -0.08580 1.68562 A39 1.84480 -0.00002 0.00000 0.04154 0.04031 1.88511 A40 1.52405 0.00007 0.00000 0.03592 0.03606 1.56011 A41 1.88494 -0.00114 0.00000 -0.01773 -0.01697 1.86797 A42 2.08669 0.00074 0.00000 0.01504 0.01579 2.10249 A43 2.21587 0.00054 0.00000 0.00319 0.00163 2.21750 A44 1.67596 0.00034 0.00000 -0.01141 -0.01164 1.66432 A45 1.89419 -0.00090 0.00000 -0.04284 -0.04306 1.85113 A46 1.56042 0.00037 0.00000 0.06310 0.06285 1.62326 A47 1.87637 -0.00037 0.00000 -0.00532 -0.00614 1.87023 A48 2.10010 0.00008 0.00000 0.01020 0.01011 2.11021 A49 2.21103 0.00038 0.00000 -0.01114 -0.01033 2.20070 D1 -2.98910 0.00048 0.00000 0.05184 0.05237 -2.93674 D2 0.58703 0.00103 0.00000 0.08102 0.08060 0.66763 D3 -1.16162 -0.00031 0.00000 0.05378 0.05358 -1.10804 D4 -0.05553 -0.00034 0.00000 0.01250 0.01323 -0.04230 D5 -2.76258 0.00022 0.00000 0.04168 0.04147 -2.72112 D6 1.77195 -0.00113 0.00000 0.01444 0.01445 1.78640 D7 0.05195 -0.00019 0.00000 -0.04372 -0.04326 0.00869 D8 2.97224 -0.00083 0.00000 -0.05640 -0.05579 2.91645 D9 -2.88218 0.00049 0.00000 -0.00442 -0.00418 -2.88636 D10 0.03811 -0.00015 0.00000 -0.01710 -0.01671 0.02140 D11 -0.71690 -0.00041 0.00000 0.02689 0.02743 -0.68947 D12 -2.91563 -0.00042 0.00000 0.05005 0.05037 -2.86526 D13 1.36472 -0.00044 0.00000 0.04155 0.04150 1.40622 D14 2.84419 0.00045 0.00000 0.07183 0.07263 2.91682 D15 0.64546 0.00044 0.00000 0.09498 0.09557 0.74103 D16 -1.35737 0.00042 0.00000 0.08648 0.08670 -1.27067 D17 1.06564 0.00029 0.00000 0.05706 0.05752 1.12316 D18 -1.13309 0.00028 0.00000 0.08022 0.08046 -1.05263 D19 -3.13592 0.00026 0.00000 0.07171 0.07159 -3.06433 D20 -1.03760 0.00043 0.00000 0.04433 0.04388 -0.99372 D21 0.89550 -0.00005 0.00000 0.02374 0.02352 0.91902 D22 -3.13971 0.00029 0.00000 0.02729 0.02656 -3.11315 D23 1.09555 -0.00026 0.00000 0.00634 0.00641 1.10197 D24 3.02865 -0.00074 0.00000 -0.01424 -0.01395 3.01471 D25 -1.00656 -0.00040 0.00000 -0.01070 -0.01091 -1.01747 D26 -3.13173 0.00078 0.00000 0.03775 0.03792 -3.09380 D27 -1.19863 0.00029 0.00000 0.01716 0.01756 -1.18106 D28 1.04934 0.00063 0.00000 0.02071 0.02060 1.06995 D29 2.96302 -0.00022 0.00000 -0.01051 -0.01047 2.95256 D30 0.04217 0.00049 0.00000 0.00211 0.00196 0.04412 D31 -0.54019 -0.00093 0.00000 -0.08694 -0.08561 -0.62580 D32 2.82214 -0.00022 0.00000 -0.07432 -0.07319 2.74895 D33 1.12393 0.00037 0.00000 0.02719 0.02752 1.15145 D34 -1.79693 0.00108 0.00000 0.03981 0.03994 -1.75699 D35 2.53399 0.00082 0.00000 0.18024 0.17984 2.71383 D36 -1.75034 0.00071 0.00000 0.19081 0.19094 -1.55940 D37 0.35500 0.00096 0.00000 0.17574 0.17550 0.53050 D38 -0.95960 0.00002 0.00000 0.10053 0.09995 -0.85965 D39 1.03926 -0.00010 0.00000 0.11110 0.11106 1.15031 D40 -3.13859 0.00015 0.00000 0.09603 0.09561 -3.04298 D41 0.81286 0.00002 0.00000 0.08662 0.08698 0.89984 D42 2.81171 -0.00010 0.00000 0.09719 0.09808 2.90980 D43 -1.36613 0.00016 0.00000 0.08212 0.08264 -1.28350 D44 0.88669 -0.00082 0.00000 -0.01069 -0.01167 0.87502 D45 -1.07899 0.00052 0.00000 0.02820 0.02839 -1.05061 D46 2.97469 -0.00007 0.00000 0.00680 0.00532 2.98001 D47 -1.22795 -0.00055 0.00000 0.00640 0.00586 -1.22209 D48 3.08955 0.00078 0.00000 0.04529 0.04592 3.13547 D49 0.86004 0.00020 0.00000 0.02390 0.02286 0.88290 D50 3.01588 -0.00119 0.00000 -0.01764 -0.01720 2.99868 D51 1.05020 0.00015 0.00000 0.02125 0.02285 1.07305 D52 -1.17931 -0.00043 0.00000 -0.00014 -0.00021 -1.17951 D53 0.24057 -0.00036 0.00000 -0.13951 -0.13915 0.10142 D54 2.44202 -0.00051 0.00000 -0.16162 -0.16139 2.28062 D55 -1.80674 -0.00066 0.00000 -0.15809 -0.15752 -1.96426 D56 -1.92983 -0.00014 0.00000 -0.14451 -0.14414 -2.07397 D57 0.27162 -0.00028 0.00000 -0.16662 -0.16638 0.10524 D58 2.30605 -0.00044 0.00000 -0.16309 -0.16251 2.14354 D59 2.33287 -0.00022 0.00000 -0.15512 -0.15534 2.17753 D60 -1.74887 -0.00036 0.00000 -0.17723 -0.17758 -1.92645 D61 0.28557 -0.00051 0.00000 -0.17370 -0.17371 0.11186 D62 0.14928 0.00011 0.00000 0.04724 0.04747 0.19676 D63 -2.99225 -0.00037 0.00000 0.03453 0.03491 -2.95734 D64 1.84631 -0.00105 0.00000 -0.09007 -0.08998 1.75632 D65 -0.10174 -0.00012 0.00000 -0.03838 -0.03824 -0.13998 D66 -2.81641 -0.00041 0.00000 -0.02184 -0.02184 -2.83825 D67 -1.29535 -0.00051 0.00000 -0.07586 -0.07574 -1.37109 D68 3.03978 0.00042 0.00000 -0.02417 -0.02399 3.01579 D69 0.32512 0.00013 0.00000 -0.00763 -0.00760 0.31752 D70 -0.13873 -0.00005 0.00000 -0.03744 -0.03758 -0.17630 D71 3.00280 0.00018 0.00000 -0.02713 -0.02742 2.97538 D72 -1.86239 0.00048 0.00000 0.00946 0.00832 -1.85406 D73 0.07283 -0.00003 0.00000 0.01268 0.01303 0.08585 D74 2.78945 0.00035 0.00000 0.01373 0.01348 2.80294 D75 1.27928 0.00022 0.00000 -0.00214 -0.00302 1.27627 D76 -3.06869 -0.00028 0.00000 0.00109 0.00169 -3.06700 D77 -0.35206 0.00009 0.00000 0.00213 0.00214 -0.34992 D78 0.10742 -0.00044 0.00000 -0.03708 -0.03787 0.06955 D79 1.90189 -0.00057 0.00000 -0.06929 -0.06978 1.83211 D80 -1.70163 -0.00038 0.00000 -0.08029 -0.08072 -1.78235 D81 -1.77749 0.00028 0.00000 0.04901 0.04873 -1.72876 D82 0.01698 0.00015 0.00000 0.01680 0.01683 0.03381 D83 2.69664 0.00034 0.00000 0.00580 0.00589 2.70253 D84 1.82955 -0.00014 0.00000 0.04477 0.04429 1.87383 D85 -2.65917 -0.00028 0.00000 0.01256 0.01238 -2.64679 D86 0.02050 -0.00008 0.00000 0.00156 0.00144 0.02193 Item Value Threshold Converged? Maximum Force 0.004399 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.283060 0.001800 NO RMS Displacement 0.070183 0.001200 NO Predicted change in Energy=-2.310510D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.195308 -1.814826 -0.802842 2 6 0 -2.270495 -2.694076 0.275591 3 6 0 -0.228370 -0.901314 0.213012 4 6 0 -1.150369 -0.891611 -0.831664 5 1 0 -2.783919 -1.996201 -1.697908 6 1 0 0.678631 -0.310428 0.103608 7 1 0 -2.961527 -3.530551 0.199274 8 6 0 -0.684991 -1.208271 1.626174 9 1 0 0.146473 -1.598248 2.222506 10 1 0 -0.971222 -0.257867 2.094330 11 6 0 -1.918366 -2.181671 1.657647 12 1 0 -1.745797 -3.007633 2.354580 13 1 0 -2.801662 -1.648015 2.032573 14 1 0 -0.934504 -0.337476 -1.740992 15 6 0 -0.641085 -4.276270 -1.418096 16 8 0 0.047515 -3.426180 -2.305016 17 6 0 0.956951 -2.670632 -1.588715 18 6 0 0.685650 -2.868465 -0.143217 19 6 0 -0.320532 -3.837938 -0.043653 20 1 0 1.442064 -2.637370 0.592680 21 1 0 -0.497132 -4.488265 0.802201 22 8 0 -1.344969 -5.155808 -1.819184 23 8 0 1.781630 -1.992075 -2.137598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393468 0.000000 3 C 2.394850 2.718122 0.000000 4 C 1.394652 2.393654 1.393386 0.000000 5 H 1.086510 2.155304 3.373607 2.153830 0.000000 6 H 3.368143 3.795880 1.088010 2.134889 4.251652 7 H 2.129564 1.087676 3.792522 3.362608 2.446442 8 C 2.923882 2.558421 1.516494 2.521472 4.009471 9 H 3.831915 3.291361 2.159697 3.392505 4.910724 10 H 3.509432 3.306212 2.122548 2.999195 4.548488 11 C 2.503054 1.515465 2.565613 2.907017 3.470351 12 H 3.405021 2.166985 3.365336 3.870948 4.303877 13 H 2.904319 2.112669 3.238857 3.391574 3.746737 14 H 2.156922 3.377135 2.152827 1.086526 2.484665 15 C 2.975375 2.833176 3.771097 3.472634 3.141457 16 O 3.143762 3.545232 3.576524 3.166974 3.229618 17 C 3.359574 3.727277 2.789569 2.859867 3.802748 18 C 3.137702 2.990753 2.198184 2.784398 3.900746 19 C 2.860792 2.283132 2.949259 3.160764 3.492396 20 H 3.981776 3.726507 2.438932 3.434697 4.849415 21 H 3.550668 2.577062 3.644941 4.004017 4.205987 22 O 3.594188 3.362261 4.845342 4.381374 3.473961 23 O 4.198693 4.768228 3.279516 3.393096 4.586674 6 7 8 9 10 6 H 0.000000 7 H 4.860977 0.000000 8 C 2.232442 3.551288 0.000000 9 H 2.536020 4.181738 1.095001 0.000000 10 H 2.586069 4.273525 1.097436 1.749941 0.000000 11 C 3.558227 2.243773 1.571532 2.218786 2.188332 12 H 4.268447 2.529187 2.212146 2.363154 2.868608 13 H 4.197914 2.632581 2.199734 2.954666 2.299312 14 H 2.450609 4.250786 3.486882 4.297368 3.836324 15 C 4.448049 2.925138 4.322283 4.587595 5.347307 16 O 3.988444 3.916209 4.572739 4.883603 5.516364 17 C 2.917531 4.392134 3.894868 4.041323 4.806674 18 C 2.569927 3.722574 2.786691 2.738760 3.816682 19 C 3.669242 2.669897 3.136288 3.220214 4.220341 20 H 2.497335 4.510450 2.763115 2.326943 3.706877 21 H 4.395995 2.711822 3.387121 3.283853 4.448666 22 O 5.591940 3.054323 5.281015 5.587118 6.280534 23 O 3.011237 5.506852 4.567773 4.673258 5.338060 11 12 13 14 15 11 C 0.000000 12 H 1.094399 0.000000 13 H 1.097984 1.751314 0.000000 14 H 3.989960 4.955971 4.409488 0.000000 15 C 3.934334 4.130728 4.845919 3.962884 0.000000 16 O 4.595235 5.010288 5.485832 3.289768 1.408350 17 C 4.364104 4.792494 5.318519 3.007392 2.271762 18 C 3.239706 3.488594 4.287762 3.403481 2.316777 19 C 2.861942 2.910723 3.906722 3.938419 1.477830 20 H 3.554477 3.661127 4.589262 4.047667 3.326969 21 H 2.841139 2.482200 3.858976 4.887552 2.235035 22 O 4.611142 4.711223 5.409491 4.836416 1.195789 23 O 5.303753 5.801186 6.206067 3.205055 3.406579 16 17 18 19 20 16 O 0.000000 17 C 1.382394 0.000000 18 C 2.321990 1.483984 0.000000 19 C 2.327824 2.319867 1.400783 0.000000 20 H 3.311137 2.234933 1.080330 2.225540 0.000000 21 H 3.328582 3.336859 2.217327 1.081472 2.688901 22 O 2.273029 3.395299 3.487724 2.436958 4.463986 23 O 2.256511 1.200753 2.438604 3.494410 2.825974 21 22 23 21 H 0.000000 22 O 2.834801 0.000000 23 O 4.479524 4.459397 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 0.861957 -0.601780 1.498479 2 6 0 1.252962 -1.354402 0.392844 3 6 0 1.294236 1.355694 0.188236 4 6 0 0.888510 0.788749 1.394671 5 1 0 0.334435 -1.074388 2.322412 6 1 0 1.145350 2.424119 0.046580 7 1 0 1.047214 -2.422315 0.409269 8 6 0 2.387958 0.697464 -0.630458 9 1 0 2.296998 0.973937 -1.686070 10 1 0 3.346971 1.110563 -0.292806 11 6 0 2.414559 -0.863142 -0.447388 12 1 0 2.444216 -1.369260 -1.417271 13 1 0 3.332729 -1.158745 0.077161 14 1 0 0.400145 1.403138 2.146045 15 6 0 -1.503764 -1.138741 -0.224279 16 8 0 -2.016046 0.017549 0.395407 17 6 0 -1.458803 1.132472 -0.202456 18 6 0 -0.360254 0.679932 -1.091616 19 6 0 -0.373132 -0.720737 -1.079221 20 1 0 0.004328 1.320610 -1.881377 21 1 0 0.001835 -1.368206 -1.860096 22 8 0 -1.971221 -2.218456 -0.010711 23 8 0 -1.860183 2.239342 0.033214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321213 0.8662550 0.6597522 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 817.7760096088 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.95D-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= 0.999907 0.004141 0.007017 0.010925 Ang= 1.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682141951 A.U. after 14 cycles NFock= 14 Conv=0.62D-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 -0.001460648 -0.000918415 -0.001465841 2 6 -0.000495301 -0.002292624 -0.000632721 3 6 0.005198766 -0.002744640 0.001574921 4 6 -0.003260589 0.005297243 -0.000476328 5 1 0.000350401 -0.000322206 -0.000313326 6 1 -0.000851012 0.001041907 0.001486377 7 1 -0.000124405 -0.000056356 0.002847156 8 6 -0.005932603 -0.001544682 -0.000215615 9 1 -0.000247196 -0.000183800 0.000146942 10 1 0.000249218 0.000171499 0.000029554 11 6 0.006020028 0.000928317 -0.001769139 12 1 0.000044481 -0.000538630 -0.000301470 13 1 0.000755369 0.000555478 0.000234482 14 1 0.000201398 -0.000667125 -0.000233223 15 6 0.002928473 0.004787349 0.003083920 16 8 -0.003946434 -0.005487063 0.001001579 17 6 0.006286210 0.000288459 0.003000434 18 6 -0.005036355 0.002844986 -0.002539559 19 6 0.000510977 0.004245370 -0.000966991 20 1 0.001556387 -0.001691270 0.000142921 21 1 -0.001051117 -0.000665263 -0.000434118 22 8 -0.005744911 -0.006808980 -0.002912350 23 8 0.004048862 0.003760445 -0.001287606 ------------------------------------------------------------------- Cartesian Forces: Max 0.006808980 RMS 0.002696971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009367272 RMS 0.001498048 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03314 -0.00294 0.00189 0.00275 0.00806 Eigenvalues --- 0.00884 0.01368 0.01395 0.01620 0.01961 Eigenvalues --- 0.02018 0.02146 0.02445 0.02532 0.03041 Eigenvalues --- 0.03206 0.03295 0.03497 0.03634 0.03833 Eigenvalues --- 0.03949 0.04091 0.04301 0.04566 0.04924 Eigenvalues --- 0.05588 0.05705 0.05950 0.06612 0.07306 Eigenvalues --- 0.07457 0.08689 0.09538 0.09888 0.11997 Eigenvalues --- 0.12208 0.12707 0.14300 0.15802 0.17003 Eigenvalues --- 0.18920 0.21191 0.21833 0.22647 0.23615 Eigenvalues --- 0.24420 0.25643 0.38433 0.38767 0.38963 Eigenvalues --- 0.39173 0.39207 0.39247 0.39353 0.39433 Eigenvalues --- 0.39511 0.39628 0.45046 0.48823 0.50653 Eigenvalues --- 0.60113 0.61899 0.65324 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D69 D74 1 -0.58561 -0.56924 -0.14962 0.13824 -0.13646 D32 D5 D85 D66 D83 1 -0.13465 0.13273 0.12952 0.12442 -0.12042 RFO step: Lambda0=6.728399311D-05 Lambda=-5.66184013D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.08960957 RMS(Int)= 0.00363229 Iteration 2 RMS(Cart)= 0.00489699 RMS(Int)= 0.00070132 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00070128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00172 0.00000 0.00055 0.00079 2.63406 R2 2.63551 0.00262 0.00000 0.00751 0.00728 2.64279 R3 2.05321 0.00012 0.00000 0.00055 0.00055 2.05375 R4 2.05541 -0.00008 0.00000 -0.00047 -0.00047 2.05494 R5 2.86381 -0.00115 0.00000 0.00033 0.00041 2.86423 R6 4.31449 -0.00192 0.00000 -0.12516 -0.12467 4.18982 R7 2.63312 0.00387 0.00000 0.01248 0.01202 2.64514 R8 2.05604 -0.00029 0.00000 -0.00087 -0.00087 2.05518 R9 2.86576 -0.00048 0.00000 -0.00296 -0.00279 2.86297 R10 4.15397 0.00110 0.00000 0.16196 0.16141 4.31538 R11 2.05324 -0.00011 0.00000 -0.00012 -0.00012 2.05311 R12 2.06925 -0.00004 0.00000 0.00042 0.00042 2.06967 R13 2.07385 0.00010 0.00000 0.00116 0.00116 2.07501 R14 2.96976 -0.00538 0.00000 -0.01799 -0.01765 2.95211 R15 2.06811 0.00022 0.00000 0.00158 0.00158 2.06969 R16 2.07489 -0.00026 0.00000 -0.00047 -0.00047 2.07442 R17 2.66140 -0.00044 0.00000 -0.01810 -0.01781 2.64359 R18 2.79269 -0.00071 0.00000 -0.00673 -0.00639 2.78631 R19 2.25971 0.00937 0.00000 0.01646 0.01646 2.27618 R20 2.61235 0.00686 0.00000 0.05790 0.05773 2.67008 R21 2.80432 -0.00034 0.00000 -0.00301 -0.00341 2.80092 R22 2.26909 0.00549 0.00000 0.00104 0.00104 2.27014 R23 2.64710 0.00107 0.00000 -0.00765 -0.00782 2.63927 R24 2.04153 0.00082 0.00000 0.00296 0.00296 2.04449 R25 2.04369 0.00023 0.00000 0.00131 0.00131 2.04499 A1 2.06475 -0.00088 0.00000 -0.00977 -0.01022 2.05453 A2 2.09785 0.00045 0.00000 0.00102 0.00068 2.09854 A3 2.09368 0.00050 0.00000 -0.00261 -0.00300 2.09068 A4 2.05469 0.00098 0.00000 0.03251 0.03254 2.08723 A5 2.07135 -0.00011 0.00000 0.00378 0.00396 2.07530 A6 1.73334 0.00155 0.00000 0.07631 0.07712 1.81046 A7 2.06195 -0.00084 0.00000 -0.03795 -0.03838 2.02356 A8 1.71885 0.00028 0.00000 -0.02584 -0.02878 1.69006 A9 1.66942 -0.00194 0.00000 -0.04855 -0.04940 1.62002 A10 2.06286 0.00062 0.00000 0.02114 0.02047 2.08332 A11 2.09535 -0.00073 0.00000 -0.02258 -0.02287 2.07248 A12 1.73136 0.00137 0.00000 0.03989 0.03970 1.77106 A13 2.04276 -0.00025 0.00000 -0.00969 -0.00905 2.03371 A14 1.69419 0.00056 0.00000 0.00844 0.00783 1.70203 A15 1.66602 -0.00113 0.00000 -0.02338 -0.02345 1.64257 A16 2.06652 -0.00095 0.00000 -0.00010 -0.00136 2.06516 A17 2.09874 0.00027 0.00000 -0.00807 -0.00809 2.09065 A18 2.09388 0.00055 0.00000 -0.00375 -0.00398 2.08991 A19 1.92937 -0.00036 0.00000 0.01007 0.01076 1.94013 A20 1.87629 -0.00001 0.00000 -0.02238 -0.02171 1.85458 A21 1.96097 0.00076 0.00000 -0.00170 -0.00418 1.95679 A22 1.84851 0.00007 0.00000 -0.00220 -0.00251 1.84600 A23 1.94383 -0.00057 0.00000 0.01527 0.01610 1.95993 A24 1.89988 0.00009 0.00000 -0.00076 -0.00047 1.89941 A25 1.95360 0.00193 0.00000 0.01126 0.00874 1.96235 A26 1.94144 -0.00080 0.00000 -0.02616 -0.02529 1.91615 A27 1.86379 -0.00022 0.00000 0.01615 0.01684 1.88063 A28 1.93528 -0.00031 0.00000 0.00614 0.00719 1.94247 A29 1.91469 -0.00117 0.00000 -0.00479 -0.00454 1.91016 A30 1.85065 0.00046 0.00000 -0.00288 -0.00316 1.84749 A31 1.87613 -0.00143 0.00000 -0.00797 -0.00756 1.86857 A32 2.11829 0.00101 0.00000 0.01270 0.01243 2.13072 A33 2.28868 0.00043 0.00000 -0.00452 -0.00479 2.28389 A34 1.90207 0.00211 0.00000 0.00269 0.00249 1.90456 A35 1.88766 -0.00350 0.00000 -0.01576 -0.01641 1.87125 A36 2.12214 0.00331 0.00000 0.00613 0.00644 2.12857 A37 2.27334 0.00019 0.00000 0.00971 0.01002 2.28335 A38 1.68562 0.00227 0.00000 0.07811 0.07880 1.76442 A39 1.88511 -0.00116 0.00000 -0.04923 -0.04963 1.83548 A40 1.56011 0.00035 0.00000 0.01279 0.01232 1.57243 A41 1.86797 0.00133 0.00000 -0.00321 -0.00187 1.86610 A42 2.10249 -0.00120 0.00000 -0.00818 -0.00961 2.09287 A43 2.21750 -0.00078 0.00000 -0.00523 -0.00583 2.21168 A44 1.66432 0.00036 0.00000 0.04801 0.04583 1.71015 A45 1.85113 0.00117 0.00000 0.04758 0.04710 1.89823 A46 1.62326 -0.00139 0.00000 -0.07480 -0.07426 1.54901 A47 1.87023 0.00155 0.00000 0.02097 0.01975 1.88998 A48 2.11021 -0.00145 0.00000 -0.04362 -0.04257 2.06764 A49 2.20070 -0.00015 0.00000 0.01615 0.01616 2.21686 D1 -2.93674 -0.00133 0.00000 0.00118 0.00041 -2.93633 D2 0.66763 -0.00117 0.00000 0.01502 0.01502 0.68265 D3 -1.10804 0.00022 0.00000 0.02571 0.02589 -1.08214 D4 -0.04230 -0.00094 0.00000 -0.05047 -0.05097 -0.09327 D5 -2.72112 -0.00078 0.00000 -0.03663 -0.03636 -2.75748 D6 1.78640 0.00061 0.00000 -0.02593 -0.02549 1.76091 D7 0.00869 0.00066 0.00000 -0.02843 -0.02803 -0.01934 D8 2.91645 0.00009 0.00000 -0.08595 -0.08546 2.83099 D9 -2.88636 0.00027 0.00000 0.02255 0.02257 -2.86379 D10 0.02140 -0.00029 0.00000 -0.03497 -0.03486 -0.01346 D11 -0.68947 0.00013 0.00000 0.05749 0.05757 -0.63190 D12 -2.86526 -0.00031 0.00000 0.06080 0.06079 -2.80447 D13 1.40622 -0.00032 0.00000 0.06852 0.06824 1.47446 D14 2.91682 -0.00020 0.00000 0.05265 0.05327 2.97009 D15 0.74103 -0.00063 0.00000 0.05597 0.05649 0.79752 D16 -1.27067 -0.00065 0.00000 0.06368 0.06394 -1.20674 D17 1.12316 0.00077 0.00000 0.11869 0.11905 1.24221 D18 -1.05263 0.00033 0.00000 0.12200 0.12227 -0.93036 D19 -3.06433 0.00032 0.00000 0.12971 0.12972 -2.93462 D20 -0.99372 -0.00174 0.00000 -0.04771 -0.04865 -1.04236 D21 0.91902 0.00026 0.00000 0.00041 0.00169 0.92071 D22 -3.11315 -0.00012 0.00000 0.00132 0.00119 -3.11196 D23 1.10197 -0.00022 0.00000 -0.00037 -0.00164 1.10033 D24 3.01471 0.00179 0.00000 0.04775 0.04870 3.06340 D25 -1.01747 0.00141 0.00000 0.04866 0.04820 -0.96927 D26 -3.09380 -0.00147 0.00000 -0.05566 -0.05482 3.13456 D27 -1.18106 0.00053 0.00000 -0.00754 -0.00449 -1.18555 D28 1.06995 0.00015 0.00000 -0.00663 -0.00498 1.06496 D29 2.95256 0.00064 0.00000 -0.00428 -0.00388 2.94867 D30 0.04412 0.00124 0.00000 0.05367 0.05409 0.09821 D31 -0.62580 -0.00031 0.00000 -0.03445 -0.03388 -0.65968 D32 2.74895 0.00030 0.00000 0.02350 0.02410 2.77305 D33 1.15145 -0.00101 0.00000 -0.04382 -0.04428 1.10716 D34 -1.75699 -0.00040 0.00000 0.01413 0.01369 -1.74330 D35 2.71383 0.00039 0.00000 0.13478 0.13435 2.84818 D36 -1.55940 0.00028 0.00000 0.12486 0.12470 -1.43470 D37 0.53050 0.00084 0.00000 0.10827 0.10785 0.63834 D38 -0.85965 -0.00033 0.00000 0.11250 0.11253 -0.74712 D39 1.15031 -0.00044 0.00000 0.10258 0.10288 1.25319 D40 -3.04298 0.00012 0.00000 0.08599 0.08603 -2.95696 D41 0.89984 -0.00035 0.00000 0.10765 0.10737 1.00721 D42 2.90980 -0.00045 0.00000 0.09773 0.09772 3.00751 D43 -1.28350 0.00010 0.00000 0.08114 0.08087 -1.20263 D44 0.87502 0.00174 0.00000 0.06343 0.06267 0.93769 D45 -1.05061 -0.00029 0.00000 0.04846 0.04879 -1.00182 D46 2.98001 0.00070 0.00000 0.06117 0.06191 3.04193 D47 -1.22209 0.00063 0.00000 0.02977 0.02860 -1.19349 D48 3.13547 -0.00141 0.00000 0.01480 0.01472 -3.13300 D49 0.88290 -0.00042 0.00000 0.02751 0.02784 0.91075 D50 2.99868 0.00100 0.00000 0.04269 0.04100 3.03968 D51 1.07305 -0.00104 0.00000 0.02772 0.02712 1.10017 D52 -1.17951 -0.00004 0.00000 0.04043 0.04025 -1.13926 D53 0.10142 -0.00057 0.00000 -0.11386 -0.11396 -0.01254 D54 2.28062 -0.00042 0.00000 -0.13511 -0.13519 2.14544 D55 -1.96426 -0.00075 0.00000 -0.13790 -0.13757 -2.10183 D56 -2.07397 -0.00024 0.00000 -0.13764 -0.13767 -2.21164 D57 0.10524 -0.00008 0.00000 -0.15889 -0.15890 -0.05366 D58 2.14354 -0.00041 0.00000 -0.16168 -0.16128 1.98226 D59 2.17753 -0.00006 0.00000 -0.14328 -0.14367 2.03386 D60 -1.92645 0.00010 0.00000 -0.16453 -0.16490 -2.09135 D61 0.11186 -0.00023 0.00000 -0.16732 -0.16728 -0.05543 D62 0.19676 -0.00034 0.00000 0.01275 0.01311 0.20986 D63 -2.95734 0.00057 0.00000 0.02759 0.02809 -2.92926 D64 1.75632 0.00245 0.00000 0.07036 0.07120 1.82752 D65 -0.13998 0.00075 0.00000 -0.00179 -0.00219 -0.14217 D66 -2.83825 0.00080 0.00000 0.00457 0.00443 -2.83382 D67 -1.37109 0.00142 0.00000 0.05337 0.05425 -1.31684 D68 3.01579 -0.00028 0.00000 -0.01878 -0.01913 2.99665 D69 0.31752 -0.00024 0.00000 -0.01242 -0.01251 0.30500 D70 -0.17630 -0.00011 0.00000 -0.02081 -0.02090 -0.19721 D71 2.97538 0.00001 0.00000 -0.02830 -0.02861 2.94677 D72 -1.85406 0.00048 0.00000 0.04357 0.04282 -1.81125 D73 0.08585 0.00040 0.00000 0.01907 0.01880 0.10465 D74 2.80294 -0.00110 0.00000 -0.01670 -0.01678 2.78615 D75 1.27627 0.00036 0.00000 0.05188 0.05140 1.32767 D76 -3.06700 0.00029 0.00000 0.02738 0.02739 -3.03962 D77 -0.34992 -0.00122 0.00000 -0.00839 -0.00820 -0.35812 D78 0.06955 0.00040 0.00000 -0.02285 -0.02251 0.04704 D79 1.83211 0.00179 0.00000 0.05521 0.05575 1.88787 D80 -1.78235 0.00135 0.00000 0.02898 0.02930 -1.75305 D81 -1.72876 -0.00223 0.00000 -0.08996 -0.09009 -1.81885 D82 0.03381 -0.00084 0.00000 -0.01190 -0.01183 0.02198 D83 2.70253 -0.00128 0.00000 -0.03813 -0.03828 2.66425 D84 1.87383 -0.00051 0.00000 -0.05022 -0.05026 1.82358 D85 -2.64679 0.00087 0.00000 0.02784 0.02801 -2.61878 D86 0.02193 0.00043 0.00000 0.00161 0.00155 0.02349 Item Value Threshold Converged? Maximum Force 0.009367 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.380187 0.001800 NO RMS Displacement 0.089600 0.001200 NO Predicted change in Energy=-4.084176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258097 -1.736284 -0.781440 2 6 0 -2.253974 -2.676140 0.247915 3 6 0 -0.262420 -0.837138 0.209283 4 6 0 -1.223567 -0.795600 -0.807461 5 1 0 -2.859953 -1.901655 -1.671135 6 1 0 0.641964 -0.240838 0.112928 7 1 0 -2.921984 -3.532604 0.195701 8 6 0 -0.707065 -1.168856 1.619083 9 1 0 0.144281 -1.458202 2.244384 10 1 0 -1.088881 -0.233454 2.049143 11 6 0 -1.847747 -2.236019 1.640241 12 1 0 -1.564326 -3.109398 2.237247 13 1 0 -2.734687 -1.813201 2.129719 14 1 0 -1.018628 -0.243873 -1.720693 15 6 0 -0.648847 -4.294544 -1.426099 16 8 0 0.117226 -3.530362 -2.312750 17 6 0 1.061145 -2.777604 -1.578732 18 6 0 0.688647 -2.882300 -0.147946 19 6 0 -0.365863 -3.794581 -0.068173 20 1 0 1.424622 -2.675757 0.617676 21 1 0 -0.623150 -4.420780 0.776078 22 8 0 -1.373686 -5.178742 -1.805076 23 8 0 1.963653 -2.193261 -2.114602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393887 0.000000 3 C 2.402649 2.711035 0.000000 4 C 1.398504 2.389977 1.399749 0.000000 5 H 1.086800 2.156337 3.378808 2.155701 0.000000 6 H 3.383284 3.786209 1.087552 2.152925 4.266687 7 H 2.149958 1.087425 3.786687 3.373744 2.479701 8 C 2.913792 2.558307 1.515018 2.508826 3.999681 9 H 3.873547 3.349760 2.166279 3.409371 4.955135 10 H 3.411417 3.250935 2.105363 2.914504 4.445228 11 C 2.506524 1.515684 2.552992 2.907860 3.478731 12 H 3.388102 2.149597 3.312214 3.839274 4.291007 13 H 2.950916 2.125308 3.279158 3.456302 3.803946 14 H 2.155404 3.364138 2.156066 1.086460 2.478139 15 C 3.090301 2.828071 3.844145 3.599392 3.267254 16 O 3.347504 3.592951 3.709210 3.397432 3.453687 17 C 3.568948 3.786416 2.951988 3.121395 4.018810 18 C 3.224588 2.976277 2.283600 2.906172 3.984260 19 C 2.885461 2.217157 2.972230 3.205634 3.517547 20 H 4.050007 3.697134 2.528521 3.546677 4.918890 21 H 3.507910 2.445877 3.646076 4.001253 4.163908 22 O 3.698720 3.354504 4.913459 4.497744 3.600865 23 O 4.450766 4.858296 3.492122 3.717586 4.852718 6 7 8 9 10 6 H 0.000000 7 H 4.852247 0.000000 8 C 2.224769 3.538247 0.000000 9 H 2.504550 4.231103 1.095223 0.000000 10 H 2.597076 4.204748 1.098048 1.748947 0.000000 11 C 3.537244 2.218516 1.562191 2.222198 2.180217 12 H 4.196318 2.488021 2.209689 2.376097 2.921041 13 H 4.235746 2.594582 2.187963 2.903038 2.282711 14 H 2.473811 4.255712 3.479478 4.306830 3.770504 15 C 4.524083 2.894466 4.364223 4.705989 5.363150 16 O 4.120708 3.940702 4.659987 5.006201 5.599143 17 C 3.077760 4.425376 3.992575 4.147008 4.925117 18 C 2.654723 3.684785 2.829539 2.836835 3.873394 19 C 3.698324 2.583024 3.139695 3.326685 4.205640 20 H 2.606944 4.450308 2.796008 2.401644 3.785715 21 H 4.417261 2.531863 3.360462 3.394369 4.401283 22 O 5.667846 3.018295 5.314926 5.704802 6.276304 23 O 3.243564 5.567835 4.703460 4.780291 5.522280 11 12 13 14 15 11 C 0.000000 12 H 1.095233 0.000000 13 H 1.097737 1.749696 0.000000 14 H 3.993990 4.916737 4.498146 0.000000 15 C 3.882953 3.957622 4.811614 4.078168 0.000000 16 O 4.600281 4.869014 5.551359 3.527280 1.398926 17 C 4.372271 4.643800 5.393609 3.281067 2.290955 18 C 3.169950 3.288860 4.248522 3.514202 2.327444 19 C 2.746593 2.687145 3.790504 3.970447 1.474451 20 H 3.456503 3.427078 4.508895 4.165514 3.331180 21 H 2.649452 2.177280 3.618066 4.882296 2.205941 22 O 4.555717 4.545207 5.353672 4.948345 1.204501 23 O 5.350462 5.676665 6.342957 3.584589 3.422657 16 17 18 19 20 16 O 0.000000 17 C 1.412943 0.000000 18 C 2.330855 1.482182 0.000000 19 C 2.311128 2.313521 1.396643 0.000000 20 H 3.320698 2.228609 1.081895 2.219909 0.000000 21 H 3.298766 3.328964 2.222960 1.082165 2.695100 22 O 2.279849 3.427112 3.503276 2.438943 4.468243 23 O 2.288317 1.201306 2.442980 3.489806 2.826429 21 22 23 21 H 0.000000 22 O 2.792878 0.000000 23 O 4.473188 4.488512 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 1.029550 -0.649110 1.507502 2 6 0 1.267631 -1.338468 0.319637 3 6 0 1.362131 1.369982 0.248384 4 6 0 1.066494 0.748325 1.467169 5 1 0 0.558669 -1.152725 2.347607 6 1 0 1.219824 2.443590 0.148970 7 1 0 1.060140 -2.404600 0.266681 8 6 0 2.396791 0.737694 -0.659896 9 1 0 2.323949 1.134067 -1.678275 10 1 0 3.375888 1.061687 -0.282926 11 6 0 2.334524 -0.822876 -0.625456 12 1 0 2.174295 -1.236752 -1.626739 13 1 0 3.300762 -1.219782 -0.288001 14 1 0 0.613214 1.323587 2.269668 15 6 0 -1.509171 -1.149509 -0.182012 16 8 0 -2.072861 -0.019202 0.419364 17 6 0 -1.547758 1.141097 -0.192506 18 6 0 -0.407363 0.713685 -1.037303 19 6 0 -0.381503 -0.682435 -1.009183 20 1 0 -0.062362 1.351005 -1.840606 21 1 0 0.004636 -1.342461 -1.774913 22 8 0 -1.943206 -2.257374 0.005259 23 8 0 -2.013554 2.230586 0.005441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2161745 0.8315997 0.6398926 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.4029057516 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.35D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.010833 -0.015680 -0.005621 Ang= -2.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681519511 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003550337 -0.004279403 -0.003280872 2 6 -0.001041525 -0.003216886 0.005610660 3 6 0.000646501 -0.000412075 -0.001695642 4 6 0.008416638 -0.002249384 0.000748688 5 1 -0.000616703 0.000566685 0.000217048 6 1 -0.000841490 0.000806964 -0.000575050 7 1 -0.001427792 0.001065408 -0.000721650 8 6 -0.002787885 0.001213054 -0.001385019 9 1 -0.000503108 -0.001362129 -0.000632288 10 1 0.000309405 -0.000212353 0.000857407 11 6 0.001540466 0.000124829 0.002162353 12 1 -0.000198167 0.001150172 0.001234436 13 1 0.000238397 0.000357633 -0.000405115 14 1 -0.000906386 0.001281593 0.000127356 15 6 0.000688277 -0.000338921 -0.004787644 16 8 0.004875816 0.001674089 0.000496396 17 6 -0.004214396 -0.000450217 -0.000711641 18 6 -0.003212562 0.003137091 -0.002287067 19 6 -0.006319989 -0.002513838 0.003098120 20 1 -0.000471497 0.000283365 0.000149529 21 1 0.002668356 -0.000053981 0.000234833 22 8 0.001663206 0.004185880 0.001501029 23 8 -0.002055900 -0.000757576 0.000044133 ------------------------------------------------------------------- Cartesian Forces: Max 0.008416638 RMS 0.002355625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005540973 RMS 0.001437031 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03293 -0.00167 0.00192 0.00433 0.00802 Eigenvalues --- 0.00891 0.01365 0.01393 0.01683 0.01984 Eigenvalues --- 0.02097 0.02275 0.02461 0.02644 0.03172 Eigenvalues --- 0.03267 0.03309 0.03514 0.03836 0.03885 Eigenvalues --- 0.04089 0.04141 0.04306 0.04585 0.04962 Eigenvalues --- 0.05596 0.05814 0.05947 0.06845 0.07301 Eigenvalues --- 0.07593 0.08661 0.09609 0.10015 0.11760 Eigenvalues --- 0.12049 0.12694 0.14274 0.15927 0.17035 Eigenvalues --- 0.19009 0.21198 0.21631 0.22586 0.23545 Eigenvalues --- 0.24437 0.25768 0.38434 0.38767 0.38963 Eigenvalues --- 0.39174 0.39207 0.39247 0.39362 0.39434 Eigenvalues --- 0.39511 0.39628 0.45101 0.48959 0.50792 Eigenvalues --- 0.60118 0.62080 0.65350 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D74 D69 1 0.58733 0.56202 0.14846 0.13682 -0.13360 D85 D32 D5 D37 D83 1 -0.13306 0.13134 -0.12912 -0.12806 0.12574 RFO step: Lambda0=3.788532453D-04 Lambda=-4.26561986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10381575 RMS(Int)= 0.00457390 Iteration 2 RMS(Cart)= 0.00621702 RMS(Int)= 0.00159314 Iteration 3 RMS(Cart)= 0.00002047 RMS(Int)= 0.00159308 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00159308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63406 0.00123 0.00000 -0.00788 -0.00735 2.62672 R2 2.64279 0.00187 0.00000 0.01098 0.01352 2.65631 R3 2.05375 0.00008 0.00000 0.00087 0.00087 2.05462 R4 2.05494 0.00008 0.00000 0.00071 0.00071 2.05565 R5 2.86423 0.00204 0.00000 -0.00356 -0.00521 2.85902 R6 4.18982 -0.00235 0.00000 0.13509 0.13481 4.32463 R7 2.64514 -0.00554 0.00000 -0.01497 -0.01309 2.63206 R8 2.05518 -0.00021 0.00000 -0.00034 -0.00034 2.05484 R9 2.86297 0.00152 0.00000 -0.00529 -0.00562 2.85735 R10 4.31538 -0.00493 0.00000 -0.00354 -0.00323 4.31215 R11 2.05311 0.00037 0.00000 0.00112 0.00112 2.05423 R12 2.06967 -0.00040 0.00000 0.00042 0.00042 2.07010 R13 2.07501 0.00005 0.00000 0.00114 0.00114 2.07616 R14 2.95211 0.00007 0.00000 -0.01273 -0.01534 2.93678 R15 2.06969 -0.00030 0.00000 -0.00017 -0.00017 2.06952 R16 2.07442 -0.00023 0.00000 0.00077 0.00077 2.07519 R17 2.64359 0.00050 0.00000 0.00465 0.00444 2.64803 R18 2.78631 0.00200 0.00000 0.01878 0.01869 2.80500 R19 2.27618 -0.00455 0.00000 -0.00230 -0.00230 2.27388 R20 2.67008 -0.00477 0.00000 -0.01455 -0.01463 2.65544 R21 2.80092 -0.00094 0.00000 -0.01721 -0.01701 2.78391 R22 2.27014 -0.00193 0.00000 0.00336 0.00336 2.27350 R23 2.63927 -0.00041 0.00000 -0.00954 -0.00933 2.62995 R24 2.04449 -0.00016 0.00000 -0.00136 -0.00136 2.04312 R25 2.04499 -0.00042 0.00000 -0.00193 -0.00193 2.04307 A1 2.05453 0.00126 0.00000 0.01529 0.01200 2.06653 A2 2.09854 -0.00036 0.00000 -0.00358 -0.00199 2.09655 A3 2.09068 -0.00053 0.00000 -0.01217 -0.01056 2.08011 A4 2.08723 -0.00037 0.00000 -0.03171 -0.03060 2.05663 A5 2.07530 -0.00051 0.00000 0.02375 0.02512 2.10042 A6 1.81046 -0.00466 0.00000 -0.11410 -0.11722 1.69324 A7 2.02356 0.00114 0.00000 0.01847 0.01578 2.03934 A8 1.69006 0.00113 0.00000 0.03191 0.03068 1.72074 A9 1.62002 0.00334 0.00000 0.06832 0.06924 1.68926 A10 2.08332 -0.00058 0.00000 -0.00354 -0.00313 2.08019 A11 2.07248 0.00031 0.00000 0.00219 0.00387 2.07635 A12 1.77106 -0.00307 0.00000 -0.07170 -0.07445 1.69660 A13 2.03371 0.00050 0.00000 0.00826 0.00632 2.04003 A14 1.70203 0.00086 0.00000 0.00549 0.00642 1.70845 A15 1.64257 0.00188 0.00000 0.05454 0.05480 1.69737 A16 2.06516 -0.00017 0.00000 -0.00408 -0.00598 2.05918 A17 2.09065 0.00011 0.00000 -0.00613 -0.00527 2.08538 A18 2.08991 0.00040 0.00000 0.01167 0.01259 2.10250 A19 1.94013 -0.00008 0.00000 0.01174 0.01217 1.95230 A20 1.85458 -0.00056 0.00000 -0.01620 -0.01546 1.83912 A21 1.95679 0.00204 0.00000 0.01214 0.01029 1.96708 A22 1.84600 0.00045 0.00000 -0.00130 -0.00156 1.84444 A23 1.95993 -0.00171 0.00000 -0.00182 -0.00237 1.95755 A24 1.89941 -0.00019 0.00000 -0.00683 -0.00531 1.89410 A25 1.96235 -0.00170 0.00000 0.00333 0.00078 1.96313 A26 1.91615 0.00119 0.00000 0.00302 0.00410 1.92025 A27 1.88063 0.00074 0.00000 -0.00196 -0.00146 1.87918 A28 1.94247 0.00029 0.00000 -0.00447 -0.00492 1.93755 A29 1.91016 -0.00003 0.00000 0.00946 0.01143 1.92159 A30 1.84749 -0.00040 0.00000 -0.01005 -0.01043 1.83706 A31 1.86857 0.00071 0.00000 0.00343 0.00276 1.87133 A32 2.13072 -0.00014 0.00000 -0.00154 -0.00120 2.12952 A33 2.28389 -0.00057 0.00000 -0.00189 -0.00156 2.28233 A34 1.90456 -0.00058 0.00000 0.00559 0.00545 1.91001 A35 1.87125 0.00159 0.00000 -0.00437 -0.00471 1.86654 A36 2.12857 -0.00176 0.00000 0.00189 0.00204 2.13061 A37 2.28335 0.00016 0.00000 0.00251 0.00263 2.28599 A38 1.76442 -0.00231 0.00000 -0.06996 -0.06868 1.69574 A39 1.83548 0.00205 0.00000 0.06500 0.06163 1.89711 A40 1.57243 -0.00024 0.00000 -0.05115 -0.05127 1.52116 A41 1.86610 0.00066 0.00000 0.02178 0.02140 1.88750 A42 2.09287 0.00051 0.00000 -0.02039 -0.02444 2.06843 A43 2.21168 -0.00101 0.00000 0.02465 0.02744 2.23912 A44 1.71015 0.00078 0.00000 0.04591 0.04705 1.75720 A45 1.89823 -0.00085 0.00000 -0.06233 -0.06581 1.83242 A46 1.54901 0.00091 0.00000 0.01089 0.01110 1.56011 A47 1.88998 -0.00229 0.00000 -0.01755 -0.01845 1.87153 A48 2.06764 0.00265 0.00000 0.03319 0.03218 2.09981 A49 2.21686 -0.00056 0.00000 -0.00814 -0.00621 2.21064 D1 -2.93633 -0.00007 0.00000 -0.03024 -0.03179 -2.96811 D2 0.68265 -0.00097 0.00000 -0.05951 -0.06016 0.62249 D3 -1.08214 -0.00194 0.00000 -0.08009 -0.07776 -1.15990 D4 -0.09327 0.00119 0.00000 -0.03395 -0.03563 -0.12890 D5 -2.75748 0.00029 0.00000 -0.06322 -0.06401 -2.82148 D6 1.76091 -0.00067 0.00000 -0.08380 -0.08160 1.67931 D7 -0.01934 0.00019 0.00000 -0.01359 -0.01349 -0.03284 D8 2.83099 0.00153 0.00000 -0.00607 -0.00628 2.82471 D9 -2.86379 -0.00109 0.00000 -0.01140 -0.01116 -2.87495 D10 -0.01346 0.00025 0.00000 -0.00388 -0.00395 -0.01741 D11 -0.63190 0.00174 0.00000 0.12021 0.11944 -0.51246 D12 -2.80447 0.00170 0.00000 0.12136 0.12221 -2.68226 D13 1.47446 0.00116 0.00000 0.13274 0.13322 1.60767 D14 2.97009 0.00126 0.00000 0.10553 0.10376 3.07385 D15 0.79752 0.00122 0.00000 0.10668 0.10653 0.90406 D16 -1.20674 0.00067 0.00000 0.11806 0.11754 -1.08920 D17 1.24221 -0.00182 0.00000 0.03329 0.02995 1.27216 D18 -0.93036 -0.00186 0.00000 0.03444 0.03272 -0.89764 D19 -2.93462 -0.00240 0.00000 0.04582 0.04373 -2.89089 D20 -1.04236 0.00323 0.00000 0.17536 0.17332 -0.86904 D21 0.92071 0.00081 0.00000 0.15745 0.15207 1.07277 D22 -3.11196 0.00038 0.00000 0.13782 0.13509 -2.97688 D23 1.10033 0.00186 0.00000 0.11889 0.11856 1.21890 D24 3.06340 -0.00057 0.00000 0.10098 0.09731 -3.12248 D25 -0.96927 -0.00100 0.00000 0.08135 0.08033 -0.88894 D26 3.13456 0.00367 0.00000 0.15211 0.15341 -2.99521 D27 -1.18555 0.00124 0.00000 0.13420 0.13215 -1.05340 D28 1.06496 0.00081 0.00000 0.11457 0.11518 1.18014 D29 2.94867 0.00039 0.00000 0.01135 0.01133 2.96000 D30 0.09821 -0.00090 0.00000 0.00688 0.00714 0.10535 D31 -0.65968 0.00106 0.00000 0.02969 0.02983 -0.62985 D32 2.77305 -0.00023 0.00000 0.02522 0.02564 2.79869 D33 1.10716 0.00153 0.00000 0.05194 0.05093 1.15809 D34 -1.74330 0.00024 0.00000 0.04748 0.04674 -1.69656 D35 2.84818 -0.00119 0.00000 0.05392 0.05301 2.90119 D36 -1.43470 -0.00101 0.00000 0.04917 0.04845 -1.38624 D37 0.63834 -0.00045 0.00000 0.03751 0.03801 0.67636 D38 -0.74712 -0.00082 0.00000 0.06869 0.06861 -0.67851 D39 1.25319 -0.00064 0.00000 0.06393 0.06406 1.31724 D40 -2.95696 -0.00008 0.00000 0.05228 0.05362 -2.90334 D41 1.00721 0.00121 0.00000 0.10467 0.10648 1.11369 D42 3.00751 0.00139 0.00000 0.09992 0.10193 3.10944 D43 -1.20263 0.00195 0.00000 0.08827 0.09149 -1.11114 D44 0.93769 -0.00106 0.00000 0.08078 0.08083 1.01852 D45 -1.00182 -0.00157 0.00000 0.06235 0.06637 -0.93545 D46 3.04193 -0.00087 0.00000 0.03994 0.04286 3.08479 D47 -1.19349 0.00014 0.00000 0.10306 0.10166 -1.09183 D48 -3.13300 -0.00037 0.00000 0.08463 0.08720 -3.04580 D49 0.91075 0.00034 0.00000 0.06222 0.06370 0.97444 D50 3.03968 -0.00084 0.00000 0.08367 0.08270 3.12238 D51 1.10017 -0.00135 0.00000 0.06524 0.06824 1.16841 D52 -1.13926 -0.00065 0.00000 0.04283 0.04473 -1.09453 D53 -0.01254 0.00020 0.00000 -0.09908 -0.09943 -0.11197 D54 2.14544 0.00072 0.00000 -0.09601 -0.09719 2.04825 D55 -2.10183 0.00038 0.00000 -0.10515 -0.10592 -2.20774 D56 -2.21164 0.00005 0.00000 -0.12314 -0.12239 -2.33402 D57 -0.05366 0.00056 0.00000 -0.12007 -0.12015 -0.17381 D58 1.98226 0.00022 0.00000 -0.12922 -0.12887 1.85339 D59 2.03386 0.00061 0.00000 -0.11615 -0.11577 1.91809 D60 -2.09135 0.00113 0.00000 -0.11309 -0.11354 -2.20488 D61 -0.05543 0.00079 0.00000 -0.12223 -0.12226 -0.17768 D62 0.20986 -0.00036 0.00000 -0.04926 -0.05078 0.15908 D63 -2.92926 -0.00077 0.00000 -0.05009 -0.05234 -2.98160 D64 1.82752 -0.00098 0.00000 0.01757 0.01354 1.84106 D65 -0.14217 0.00029 0.00000 0.07161 0.07182 -0.07035 D66 -2.83382 0.00095 0.00000 0.06093 0.06030 -2.77352 D67 -1.31684 -0.00052 0.00000 0.01851 0.01529 -1.30155 D68 2.99665 0.00075 0.00000 0.07255 0.07357 3.07022 D69 0.30500 0.00140 0.00000 0.06187 0.06205 0.36706 D70 -0.19721 0.00039 0.00000 0.01237 0.01388 -0.18333 D71 2.94677 0.00007 0.00000 0.00021 0.00227 2.94905 D72 -1.81125 -0.00170 0.00000 -0.01781 -0.01365 -1.82490 D73 0.10465 -0.00016 0.00000 0.03257 0.03228 0.13693 D74 2.78615 -0.00016 0.00000 0.09020 0.09001 2.87616 D75 1.32767 -0.00133 0.00000 -0.00418 -0.00063 1.32704 D76 -3.03962 0.00021 0.00000 0.04621 0.04530 -2.99432 D77 -0.35812 0.00020 0.00000 0.10383 0.10303 -0.25508 D78 0.04704 -0.00095 0.00000 -0.12341 -0.12341 -0.07637 D79 1.88787 -0.00144 0.00000 -0.10596 -0.10557 1.78230 D80 -1.75305 -0.00117 0.00000 -0.08073 -0.08070 -1.83375 D81 -1.81885 0.00055 0.00000 -0.07991 -0.08034 -1.89918 D82 0.02198 0.00006 0.00000 -0.06246 -0.06249 -0.04051 D83 2.66425 0.00033 0.00000 -0.03723 -0.03762 2.62663 D84 1.82358 -0.00002 0.00000 -0.12707 -0.12733 1.69624 D85 -2.61878 -0.00051 0.00000 -0.10962 -0.10949 -2.72827 D86 0.02349 -0.00024 0.00000 -0.08439 -0.08462 -0.06113 Item Value Threshold Converged? Maximum Force 0.005541 0.000450 NO RMS Force 0.001437 0.000300 NO Maximum Displacement 0.459894 0.001800 NO RMS Displacement 0.104823 0.001200 NO Predicted change in Energy=-3.216101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236895 -1.825792 -0.740752 2 6 0 -2.276936 -2.675766 0.358355 3 6 0 -0.248562 -0.869484 0.200029 4 6 0 -1.178786 -0.905352 -0.836000 5 1 0 -2.823803 -2.052449 -1.627485 6 1 0 0.665051 -0.293749 0.072661 7 1 0 -2.997721 -3.490374 0.344509 8 6 0 -0.722737 -1.094708 1.618024 9 1 0 0.111889 -1.282808 2.302145 10 1 0 -1.156837 -0.136723 1.935612 11 6 0 -1.819975 -2.190835 1.716654 12 1 0 -1.476410 -3.037147 2.320857 13 1 0 -2.699672 -1.797869 2.243557 14 1 0 -0.952945 -0.447210 -1.795577 15 6 0 -0.663358 -4.223233 -1.565521 16 8 0 0.162437 -3.411719 -2.354875 17 6 0 1.075072 -2.731511 -1.530859 18 6 0 0.638764 -2.944118 -0.139926 19 6 0 -0.395100 -3.875738 -0.147578 20 1 0 1.332202 -2.719376 0.658554 21 1 0 -0.641671 -4.572904 0.641114 22 8 0 -1.417995 -5.026480 -2.048442 23 8 0 2.012654 -2.125848 -1.979767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389998 0.000000 3 C 2.398554 2.720666 0.000000 4 C 1.405659 2.401413 1.392824 0.000000 5 H 1.087258 2.152010 3.372103 2.156005 0.000000 6 H 3.380841 3.796171 1.087374 2.144635 4.260941 7 H 2.127788 1.087801 3.801029 3.374087 2.446760 8 C 2.896719 2.549910 1.512044 2.503212 3.983098 9 H 3.882118 3.380109 2.172477 3.414129 4.965141 10 H 3.344010 3.192037 2.091447 2.876301 4.375436 11 C 2.519111 1.512926 2.552539 2.929101 3.494293 12 H 3.379226 2.150082 3.271741 3.820848 4.286549 13 H 3.020106 2.122120 3.323529 3.548711 3.881389 14 H 2.159090 3.370287 2.157988 1.087053 2.470861 15 C 2.983955 2.949506 3.812723 3.436015 3.063277 16 O 3.298083 3.722067 3.627591 3.223001 3.360705 17 C 3.523311 3.848142 2.866204 2.982878 3.958749 18 C 3.143416 2.970119 2.281891 2.818612 3.872632 19 C 2.818926 2.288495 3.029830 3.148219 3.378329 20 H 3.936369 3.621864 2.476119 3.439395 4.789900 21 H 3.464234 2.520551 3.750255 3.990150 4.032485 22 O 3.553175 3.472220 4.868656 4.302433 3.316378 23 O 4.436650 4.916280 3.382759 3.603208 4.849826 6 7 8 9 10 6 H 0.000000 7 H 4.869108 0.000000 8 C 2.226126 3.540707 0.000000 9 H 2.500965 4.286650 1.095447 0.000000 10 H 2.610463 4.143361 1.098654 1.748578 0.000000 11 C 3.532279 2.226807 1.554076 2.213461 2.169579 12 H 4.143244 2.534907 2.198878 2.366590 2.943298 13 H 4.277444 2.561209 2.189520 2.858950 2.287920 14 H 2.476242 4.245223 3.482085 4.315486 3.749632 15 C 4.459725 3.103957 4.463871 4.919954 5.403796 16 O 3.983376 4.156857 4.683588 5.120806 5.556470 17 C 2.946536 4.547585 3.978279 4.209321 4.871423 18 C 2.659011 3.709057 2.892126 3.000211 3.926005 19 C 3.742068 2.676620 3.310411 3.602981 4.347431 20 H 2.583027 4.409228 2.789786 2.500857 3.807399 21 H 4.510191 2.609755 3.613692 3.761862 4.649820 22 O 5.588998 3.252902 5.420810 5.939969 6.312734 23 O 3.063508 5.689293 4.635700 4.760084 5.415947 11 12 13 14 15 11 C 0.000000 12 H 1.095145 0.000000 13 H 1.098143 1.743030 0.000000 14 H 4.015934 4.891504 4.603252 0.000000 15 C 4.030021 4.143885 4.953588 3.794092 0.000000 16 O 4.690187 4.968762 5.651703 3.216396 1.401275 17 C 4.384058 4.630248 5.419096 3.066099 2.290977 18 C 3.171707 3.246240 4.259112 3.392531 2.316026 19 C 2.888689 2.822346 3.917412 3.844723 1.484344 20 H 3.366771 3.279105 4.429155 4.050604 3.345198 21 H 2.866956 2.424227 3.808413 4.801635 2.234273 22 O 4.730583 4.801211 5.521583 4.609764 1.203285 23 O 5.325110 5.612433 6.336407 3.412702 3.425152 16 17 18 19 20 16 O 0.000000 17 C 1.405200 0.000000 18 C 2.313338 1.473180 0.000000 19 C 2.323428 2.320372 1.391708 0.000000 20 H 3.305820 2.204494 1.081173 2.229483 0.000000 21 H 3.312233 3.324966 2.214155 1.081144 2.707774 22 O 2.280157 3.427850 3.494126 2.446181 4.496013 23 O 2.284179 1.203082 2.437653 3.495184 2.788554 21 22 23 21 H 0.000000 22 O 2.835863 0.000000 23 O 4.461226 4.493076 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 0.948750 -0.796572 1.398905 2 6 0 1.358016 -1.380781 0.205886 3 6 0 1.308762 1.335075 0.359900 4 6 0 0.902432 0.606255 1.475103 5 1 0 0.413323 -1.385671 2.139452 6 1 0 1.123254 2.406090 0.329987 7 1 0 1.234816 -2.456230 0.098450 8 6 0 2.458085 0.816646 -0.474705 9 1 0 2.526021 1.330959 -1.439522 10 1 0 3.366982 1.096344 0.075491 11 6 0 2.433820 -0.728973 -0.634790 12 1 0 2.312264 -1.013095 -1.685429 13 1 0 3.398920 -1.155128 -0.330010 14 1 0 0.320350 1.080434 2.261244 15 6 0 -1.552720 -1.122762 -0.194905 16 8 0 -2.078511 0.037040 0.389880 17 6 0 -1.495686 1.167469 -0.207643 18 6 0 -0.376147 0.686371 -1.035553 19 6 0 -0.422995 -0.704297 -1.062018 20 1 0 0.047323 1.356567 -1.770704 21 1 0 -0.082400 -1.346548 -1.862256 22 8 0 -2.008298 -2.213479 0.030222 23 8 0 -1.917537 2.278402 -0.019824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2333338 0.8335495 0.6356473 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 811.3272092838 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= 8.73D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999703 -0.020381 0.012835 0.003750 Ang= -2.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681754663 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001980992 0.000617173 -0.001390708 2 6 -0.007310725 0.000780448 -0.003846759 3 6 -0.001477177 0.002580225 -0.005124309 4 6 0.001937680 -0.001493891 0.002336085 5 1 -0.001060260 0.000262466 0.001070961 6 1 -0.000100817 0.000231385 -0.000171112 7 1 0.000771433 -0.000834459 0.001313502 8 6 -0.002408644 0.003247042 -0.000475911 9 1 0.000085633 -0.001746284 -0.001387329 10 1 0.000977321 0.000141481 0.001357315 11 6 0.003259613 -0.005102540 -0.000242807 12 1 0.000179959 -0.000831012 0.000413434 13 1 0.000433309 0.000714708 -0.000898372 14 1 -0.000277945 0.001234992 0.000894104 15 6 0.000737166 -0.000100767 0.001207582 16 8 0.000364017 -0.000567003 -0.001449970 17 6 -0.001599011 -0.001431340 -0.002246847 18 6 0.004759080 0.000726375 0.003491373 19 6 0.001486229 0.002387142 0.001208173 20 1 -0.000235777 -0.003269317 0.001895626 21 1 -0.001173294 0.000241539 0.000595377 22 8 0.001879622 0.002812406 0.001185992 23 8 -0.003208405 -0.000600768 0.000264600 ------------------------------------------------------------------- Cartesian Forces: Max 0.007310725 RMS 0.002055857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004243284 RMS 0.001139855 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03337 -0.00156 0.00199 0.00435 0.00796 Eigenvalues --- 0.00925 0.01387 0.01473 0.01690 0.01979 Eigenvalues --- 0.02093 0.02263 0.02459 0.02791 0.03166 Eigenvalues --- 0.03267 0.03420 0.03506 0.03829 0.03970 Eigenvalues --- 0.04080 0.04276 0.04505 0.04557 0.05014 Eigenvalues --- 0.05576 0.05850 0.05942 0.06792 0.07312 Eigenvalues --- 0.07595 0.08627 0.09576 0.10101 0.11757 Eigenvalues --- 0.12064 0.12659 0.14255 0.15899 0.16846 Eigenvalues --- 0.19017 0.21188 0.21374 0.22536 0.23439 Eigenvalues --- 0.24442 0.25755 0.38433 0.38770 0.38962 Eigenvalues --- 0.39172 0.39211 0.39244 0.39352 0.39434 Eigenvalues --- 0.39512 0.39628 0.44932 0.48900 0.50528 Eigenvalues --- 0.60117 0.62125 0.65330 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D85 D74 1 -0.58744 -0.56314 -0.15000 0.13982 -0.13805 D5 D32 D69 D83 D37 1 0.13259 -0.13029 0.12985 -0.12476 0.12315 RFO step: Lambda0=5.458276910D-05 Lambda=-3.51928914D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.08993782 RMS(Int)= 0.00346737 Iteration 2 RMS(Cart)= 0.00506741 RMS(Int)= 0.00119571 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00119568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62672 0.00086 0.00000 -0.00252 -0.00237 2.62434 R2 2.65631 0.00159 0.00000 0.00200 0.00106 2.65737 R3 2.05462 -0.00036 0.00000 -0.00089 -0.00089 2.05373 R4 2.05565 0.00010 0.00000 -0.00035 -0.00035 2.05530 R5 2.85902 -0.00086 0.00000 0.00407 0.00398 2.86300 R6 4.32463 -0.00045 0.00000 -0.12195 -0.12225 4.20238 R7 2.63206 -0.00204 0.00000 -0.00543 -0.00646 2.62559 R8 2.05484 0.00006 0.00000 -0.00060 -0.00060 2.05424 R9 2.85735 -0.00017 0.00000 0.00155 0.00225 2.85959 R10 4.31215 0.00139 0.00000 0.11834 0.11870 4.43085 R11 2.05423 -0.00033 0.00000 0.00013 0.00013 2.05436 R12 2.07010 -0.00050 0.00000 -0.00323 -0.00323 2.06686 R13 2.07616 0.00013 0.00000 0.00073 0.00073 2.07688 R14 2.93678 0.00087 0.00000 0.00807 0.00869 2.94546 R15 2.06952 0.00092 0.00000 0.00289 0.00289 2.07242 R16 2.07519 -0.00052 0.00000 -0.00092 -0.00092 2.07427 R17 2.64803 -0.00180 0.00000 -0.02323 -0.02403 2.62399 R18 2.80500 -0.00171 0.00000 -0.00117 -0.00189 2.80311 R19 2.27388 -0.00353 0.00000 -0.00454 -0.00454 2.26934 R20 2.65544 -0.00186 0.00000 -0.02121 -0.02103 2.63442 R21 2.78391 0.00155 0.00000 0.00928 0.01022 2.79413 R22 2.27350 -0.00290 0.00000 -0.00174 -0.00174 2.27176 R23 2.62995 -0.00110 0.00000 0.00812 0.00887 2.63881 R24 2.04312 0.00057 0.00000 -0.00029 -0.00029 2.04283 R25 2.04307 0.00055 0.00000 0.00180 0.00180 2.04486 A1 2.06653 -0.00040 0.00000 0.00145 0.00110 2.06763 A2 2.09655 -0.00042 0.00000 -0.00282 -0.00265 2.09390 A3 2.08011 0.00087 0.00000 0.00563 0.00553 2.08565 A4 2.05663 0.00101 0.00000 0.03486 0.03362 2.09025 A5 2.10042 -0.00010 0.00000 -0.00657 -0.00570 2.09473 A6 1.69324 0.00224 0.00000 0.05460 0.05456 1.74780 A7 2.03934 -0.00038 0.00000 -0.02643 -0.02597 2.01338 A8 1.72074 0.00079 0.00000 -0.00180 -0.00254 1.71821 A9 1.68926 -0.00424 0.00000 -0.05784 -0.05990 1.62935 A10 2.08019 0.00002 0.00000 0.01993 0.01865 2.09885 A11 2.07635 -0.00030 0.00000 -0.03013 -0.02908 2.04727 A12 1.69660 0.00266 0.00000 0.06265 0.06091 1.75752 A13 2.04003 0.00042 0.00000 0.00944 0.00989 2.04991 A14 1.70845 0.00032 0.00000 0.01083 0.01083 1.71928 A15 1.69737 -0.00338 0.00000 -0.07345 -0.07364 1.62373 A16 2.05918 0.00097 0.00000 0.01547 0.01394 2.07312 A17 2.08538 0.00006 0.00000 -0.00420 -0.00387 2.08151 A18 2.10250 -0.00092 0.00000 -0.00293 -0.00245 2.10005 A19 1.95230 -0.00088 0.00000 -0.00349 -0.00296 1.94934 A20 1.83912 0.00079 0.00000 0.01747 0.01824 1.85736 A21 1.96708 0.00028 0.00000 -0.00300 -0.00534 1.96174 A22 1.84444 0.00012 0.00000 -0.00090 -0.00124 1.84320 A23 1.95755 -0.00013 0.00000 -0.01080 -0.00997 1.94759 A24 1.89410 -0.00011 0.00000 0.00309 0.00351 1.89761 A25 1.96313 0.00037 0.00000 0.00753 0.00450 1.96763 A26 1.92025 -0.00025 0.00000 -0.00312 -0.00199 1.91826 A27 1.87918 -0.00011 0.00000 -0.00065 0.00013 1.87931 A28 1.93755 0.00076 0.00000 -0.00009 0.00053 1.93807 A29 1.92159 -0.00117 0.00000 -0.00571 -0.00454 1.91706 A30 1.83706 0.00036 0.00000 0.00154 0.00107 1.83813 A31 1.87133 0.00241 0.00000 0.01046 0.00915 1.88048 A32 2.12952 -0.00147 0.00000 -0.00542 -0.00505 2.12447 A33 2.28233 -0.00094 0.00000 -0.00501 -0.00464 2.27770 A34 1.91001 -0.00206 0.00000 -0.00415 -0.00457 1.90544 A35 1.86654 0.00156 0.00000 0.02265 0.02380 1.89034 A36 2.13061 -0.00169 0.00000 -0.01843 -0.01929 2.11132 A37 2.28599 0.00014 0.00000 -0.00389 -0.00476 2.28123 A38 1.69574 -0.00032 0.00000 -0.10571 -0.10683 1.58890 A39 1.89711 -0.00101 0.00000 -0.04277 -0.04729 1.84982 A40 1.52116 0.00152 0.00000 0.10125 0.10391 1.62507 A41 1.88750 -0.00136 0.00000 -0.02378 -0.02679 1.86070 A42 2.06843 0.00196 0.00000 0.07198 0.07501 2.14344 A43 2.23912 -0.00060 0.00000 -0.03034 -0.03110 2.20802 A44 1.75720 -0.00113 0.00000 -0.04394 -0.04413 1.71307 A45 1.83242 0.00177 0.00000 0.04197 0.04010 1.87252 A46 1.56011 -0.00072 0.00000 -0.01198 -0.01100 1.54910 A47 1.87153 -0.00050 0.00000 0.00373 0.00614 1.87767 A48 2.09981 -0.00005 0.00000 -0.00322 -0.00415 2.09566 A49 2.21064 0.00058 0.00000 0.00470 0.00337 2.21402 D1 -2.96811 -0.00001 0.00000 -0.00895 -0.00861 -2.97672 D2 0.62249 -0.00122 0.00000 -0.00698 -0.00700 0.61548 D3 -1.15990 0.00244 0.00000 0.02912 0.03171 -1.12819 D4 -0.12890 0.00032 0.00000 0.00774 0.00737 -0.12153 D5 -2.82148 -0.00088 0.00000 0.00970 0.00898 -2.81251 D6 1.67931 0.00278 0.00000 0.04581 0.04769 1.72700 D7 -0.03284 0.00001 0.00000 -0.02771 -0.02749 -0.06033 D8 2.82471 0.00027 0.00000 0.00380 0.00323 2.82794 D9 -2.87495 -0.00010 0.00000 -0.04275 -0.04195 -2.91691 D10 -0.01741 0.00016 0.00000 -0.01124 -0.01123 -0.02864 D11 -0.51246 0.00173 0.00000 0.07815 0.07793 -0.43453 D12 -2.68226 0.00066 0.00000 0.07516 0.07548 -2.60678 D13 1.60767 0.00043 0.00000 0.07529 0.07517 1.68284 D14 3.07385 0.00020 0.00000 0.06495 0.06487 3.13872 D15 0.90406 -0.00087 0.00000 0.06196 0.06241 0.96647 D16 -1.08920 -0.00111 0.00000 0.06209 0.06210 -1.02710 D17 1.27216 0.00171 0.00000 0.10508 0.10399 1.37615 D18 -0.89764 0.00064 0.00000 0.10209 0.10153 -0.79611 D19 -2.89089 0.00041 0.00000 0.10222 0.10122 -2.78967 D20 -0.86904 -0.00127 0.00000 0.07357 0.07411 -0.79493 D21 1.07277 -0.00168 0.00000 0.07462 0.07585 1.14862 D22 -2.97688 -0.00096 0.00000 0.08381 0.08383 -2.89305 D23 1.21890 0.00050 0.00000 0.12261 0.12311 1.34201 D24 -3.12248 0.00010 0.00000 0.12365 0.12485 -2.99763 D25 -0.88894 0.00082 0.00000 0.13284 0.13282 -0.75611 D26 -2.99521 -0.00073 0.00000 0.08118 0.08311 -2.91209 D27 -1.05340 -0.00113 0.00000 0.08222 0.08485 -0.96854 D28 1.18014 -0.00041 0.00000 0.09141 0.09283 1.27297 D29 2.96000 0.00022 0.00000 -0.00873 -0.00933 2.95068 D30 0.10535 -0.00021 0.00000 -0.04040 -0.04018 0.06517 D31 -0.62985 0.00068 0.00000 -0.00820 -0.00830 -0.63815 D32 2.79869 0.00025 0.00000 -0.03986 -0.03916 2.75953 D33 1.15809 -0.00176 0.00000 -0.06449 -0.06668 1.09141 D34 -1.69656 -0.00220 0.00000 -0.09615 -0.09754 -1.79410 D35 2.90119 -0.00070 0.00000 0.05650 0.05623 2.95742 D36 -1.38624 -0.00053 0.00000 0.06363 0.06369 -1.32256 D37 0.67636 -0.00002 0.00000 0.07662 0.07646 0.75282 D38 -0.67851 -0.00034 0.00000 0.06000 0.05982 -0.61868 D39 1.31724 -0.00018 0.00000 0.06712 0.06728 1.38452 D40 -2.90334 0.00034 0.00000 0.08012 0.08006 -2.82328 D41 1.11369 -0.00173 0.00000 0.03446 0.03413 1.14782 D42 3.10944 -0.00156 0.00000 0.04158 0.04158 -3.13216 D43 -1.11114 -0.00104 0.00000 0.05458 0.05436 -1.05678 D44 1.01852 -0.00063 0.00000 0.06705 0.07049 1.08901 D45 -0.93545 0.00126 0.00000 0.14853 0.14625 -0.78921 D46 3.08479 0.00152 0.00000 0.15013 0.14989 -3.04850 D47 -1.09183 -0.00136 0.00000 0.02906 0.03159 -1.06024 D48 -3.04580 0.00054 0.00000 0.11053 0.10735 -2.93845 D49 0.97444 0.00079 0.00000 0.11213 0.11099 1.08544 D50 3.12238 -0.00110 0.00000 0.03359 0.03515 -3.12566 D51 1.16841 0.00079 0.00000 0.11506 0.11090 1.27931 D52 -1.09453 0.00105 0.00000 0.11666 0.11454 -0.97999 D53 -0.11197 -0.00105 0.00000 -0.10760 -0.10773 -0.21970 D54 2.04825 -0.00053 0.00000 -0.10619 -0.10660 1.94165 D55 -2.20774 -0.00035 0.00000 -0.10783 -0.10773 -2.31547 D56 -2.33402 0.00003 0.00000 -0.09130 -0.09122 -2.42524 D57 -0.17381 0.00055 0.00000 -0.08989 -0.09009 -0.26390 D58 1.85339 0.00073 0.00000 -0.09153 -0.09122 1.76217 D59 1.91809 0.00003 0.00000 -0.08590 -0.08615 1.83194 D60 -2.20488 0.00054 0.00000 -0.08449 -0.08502 -2.28990 D61 -0.17768 0.00073 0.00000 -0.08613 -0.08615 -0.26383 D62 0.15908 0.00011 0.00000 -0.04440 -0.04456 0.11452 D63 -2.98160 -0.00029 0.00000 -0.07689 -0.07705 -3.05865 D64 1.84106 0.00076 0.00000 0.05520 0.05417 1.89523 D65 -0.07035 -0.00057 0.00000 0.02562 0.02619 -0.04416 D66 -2.77352 -0.00079 0.00000 0.01360 0.01402 -2.75950 D67 -1.30155 0.00120 0.00000 0.09158 0.09052 -1.21103 D68 3.07022 -0.00013 0.00000 0.06200 0.06254 3.13277 D69 0.36706 -0.00034 0.00000 0.04998 0.05037 0.41742 D70 -0.18333 0.00038 0.00000 0.04385 0.04376 -0.13957 D71 2.94905 0.00078 0.00000 0.07694 0.07667 3.02572 D72 -1.82490 0.00107 0.00000 0.06793 0.06630 -1.75860 D73 0.13693 -0.00053 0.00000 -0.02794 -0.02752 0.10941 D74 2.87616 -0.00075 0.00000 0.00003 0.00131 2.87748 D75 1.32704 0.00064 0.00000 0.03088 0.02915 1.35619 D76 -2.99432 -0.00096 0.00000 -0.06499 -0.06466 -3.05898 D77 -0.25508 -0.00119 0.00000 -0.03702 -0.03583 -0.29091 D78 -0.07637 0.00006 0.00000 -0.11608 -0.11443 -0.19081 D79 1.78230 -0.00066 0.00000 -0.14660 -0.14508 1.63722 D80 -1.83375 -0.00067 0.00000 -0.13620 -0.13421 -1.96796 D81 -1.89918 0.00145 0.00000 0.03277 0.03226 -1.86692 D82 -0.04051 0.00072 0.00000 0.00225 0.00162 -0.03889 D83 2.62663 0.00072 0.00000 0.01265 0.01249 2.63911 D84 1.69624 0.00096 0.00000 -0.03005 -0.03008 1.66617 D85 -2.72827 0.00023 0.00000 -0.06057 -0.06072 -2.78899 D86 -0.06113 0.00023 0.00000 -0.05017 -0.04985 -0.11099 Item Value Threshold Converged? Maximum Force 0.004243 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.405593 0.001800 NO RMS Displacement 0.090502 0.001200 NO Predicted change in Energy=-2.693052D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269556 -1.839248 -0.749664 2 6 0 -2.258944 -2.704693 0.336381 3 6 0 -0.253264 -0.853600 0.117710 4 6 0 -1.218389 -0.914294 -0.879933 5 1 0 -2.907214 -2.048549 -1.604469 6 1 0 0.658533 -0.282120 -0.036339 7 1 0 -2.970119 -3.526484 0.378842 8 6 0 -0.715533 -1.058537 1.543957 9 1 0 0.128517 -1.177393 2.229312 10 1 0 -1.212924 -0.126293 1.846300 11 6 0 -1.731386 -2.233291 1.676078 12 1 0 -1.289842 -3.076290 2.221139 13 1 0 -2.591319 -1.916025 2.279984 14 1 0 -1.042643 -0.441805 -1.843103 15 6 0 -0.686606 -4.126060 -1.557970 16 8 0 0.208157 -3.353639 -2.286569 17 6 0 1.112017 -2.752502 -1.411864 18 6 0 0.659256 -3.008543 -0.027785 19 6 0 -0.427285 -3.881004 -0.118175 20 1 0 1.295714 -2.860989 0.833468 21 1 0 -0.739246 -4.607777 0.620346 22 8 0 -1.512631 -4.811849 -2.096014 23 8 0 2.053371 -2.130206 -1.826344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388742 0.000000 3 C 2.406090 2.738086 0.000000 4 C 1.406222 2.401605 1.389403 0.000000 5 H 1.086787 2.148878 3.381901 2.159541 0.000000 6 H 3.392224 3.810440 1.087058 2.152704 4.277132 7 H 2.147343 1.087618 3.820183 3.387714 2.474221 8 C 2.878401 2.559333 1.513232 2.479700 3.961840 9 H 3.881121 3.408196 2.170129 3.398644 4.967137 10 H 3.284770 3.165779 2.106643 2.837837 4.298080 11 C 2.515775 1.515033 2.552823 2.921663 3.489798 12 H 3.363894 2.151640 3.230984 3.781003 4.278717 13 H 3.047654 2.123690 3.357183 3.587963 3.899528 14 H 2.157260 3.369006 2.153481 1.087120 2.472893 15 C 2.896308 2.842727 3.701983 3.325352 3.041269 16 O 3.285501 3.658905 3.499094 3.156590 3.445876 17 C 3.564769 3.797635 2.794533 3.015419 4.084957 18 C 3.235166 2.956491 2.344705 2.938978 4.015873 19 C 2.821615 2.223805 3.041562 3.163462 3.423012 20 H 4.032544 3.592648 2.634626 3.611936 4.926277 21 H 3.447249 2.451907 3.818726 4.015250 4.024864 22 O 3.349919 3.303580 4.706837 4.093455 3.134056 23 O 4.464481 4.858341 3.275612 3.616428 4.966216 6 7 8 9 10 6 H 0.000000 7 H 4.885221 0.000000 8 C 2.233432 3.539973 0.000000 9 H 2.493111 4.306276 1.093736 0.000000 10 H 2.659128 4.099080 1.099039 1.746704 0.000000 11 C 3.528620 2.211250 1.558673 2.209124 2.176515 12 H 4.086534 2.533784 2.204480 2.370152 2.974710 13 H 4.312370 2.520200 2.189885 2.818804 2.300260 14 H 2.486744 4.262329 3.458256 4.300845 3.706782 15 C 4.347485 3.053713 4.362623 4.868527 5.278654 16 O 3.834136 4.151593 4.560002 5.013538 5.432847 17 C 2.863652 4.524324 3.866049 4.087346 4.787270 18 C 2.726436 3.688627 2.857086 2.954535 3.914667 19 C 3.760008 2.615094 3.288174 3.623413 4.309784 20 H 2.795197 4.341302 2.792623 2.478956 3.846772 21 H 4.593074 2.490845 3.667523 3.887070 4.670228 22 O 5.429057 3.146641 5.288866 5.883118 6.130750 23 O 2.926621 5.661085 4.491573 4.589254 5.307792 11 12 13 14 15 11 C 0.000000 12 H 1.096677 0.000000 13 H 1.097654 1.744569 0.000000 14 H 4.008544 4.849709 4.644520 0.000000 15 C 3.890142 3.968321 4.821003 3.712384 0.000000 16 O 4.551876 4.758188 5.545918 3.199990 1.388557 17 C 4.229647 4.367204 5.295671 3.188706 2.267830 18 C 3.036336 2.976782 4.133477 3.574911 2.324146 19 C 2.763147 2.619916 3.780919 3.896426 1.483344 20 H 3.204268 2.942293 4.253751 4.299349 3.353948 21 H 2.781563 2.282793 3.664710 4.849325 2.231565 22 O 4.574440 4.658284 5.357119 4.402515 1.200882 23 O 5.157710 5.334254 6.203301 3.526511 3.400431 16 17 18 19 20 16 O 0.000000 17 C 1.394073 0.000000 18 C 2.329096 1.478588 0.000000 19 C 2.320309 2.305775 1.396399 0.000000 20 H 3.340676 2.255444 1.081021 2.216930 0.000000 21 H 3.304631 3.316489 2.221133 1.082096 2.690307 22 O 2.263581 3.405547 3.499511 2.440553 4.502724 23 O 2.261285 1.202162 2.439231 3.483789 2.860539 21 22 23 21 H 0.000000 22 O 2.831674 0.000000 23 O 4.463559 4.469933 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 0.960297 -0.913504 1.346402 2 6 0 1.336018 -1.375261 0.091723 3 6 0 1.208706 1.328020 0.507873 4 6 0 0.859388 0.474646 1.547186 5 1 0 0.499196 -1.592207 2.059041 6 1 0 0.975658 2.388113 0.567767 7 1 0 1.272651 -2.437313 -0.133978 8 6 0 2.375815 0.918512 -0.363925 9 1 0 2.456011 1.548753 -1.254219 10 1 0 3.284959 1.116132 0.221131 11 6 0 2.338228 -0.595067 -0.734230 12 1 0 2.130956 -0.734175 -1.802119 13 1 0 3.326555 -1.043444 -0.569879 14 1 0 0.297663 0.848846 2.399399 15 6 0 -1.479743 -1.116316 -0.200747 16 8 0 -2.034349 0.021365 0.370377 17 6 0 -1.480888 1.151326 -0.229880 18 6 0 -0.374894 0.715561 -1.109146 19 6 0 -0.397038 -0.680644 -1.116306 20 1 0 0.060828 1.355777 -1.863385 21 1 0 -0.069492 -1.330840 -1.916863 22 8 0 -1.858263 -2.218000 0.091028 23 8 0 -1.896178 2.251224 0.021022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182266 0.8719830 0.6656845 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 817.5441694637 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= 8.03D-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= 0.999692 -0.022717 -0.001206 -0.009948 Ang= -2.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681017799 A.U. after 14 cycles NFock= 14 Conv=0.35D-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 0.000828140 0.000690873 -0.002526372 2 6 -0.001467513 -0.000382501 0.005988312 3 6 -0.004245120 0.001610980 0.003398991 4 6 0.004762335 -0.001043179 -0.002398422 5 1 -0.000275559 0.000351934 0.000395610 6 1 -0.000545982 -0.000059910 -0.000909156 7 1 -0.000275939 0.000171832 -0.002228525 8 6 -0.002999180 0.000051116 0.001716677 9 1 0.000603572 -0.001603125 -0.000202618 10 1 0.000329855 -0.000010740 0.000186505 11 6 0.001713792 0.000224985 0.002858496 12 1 -0.000457682 0.000678720 0.000496201 13 1 0.000382109 0.001462376 -0.000203595 14 1 -0.000086262 0.000069689 0.000205933 15 6 -0.001048924 -0.002767041 0.000595968 16 8 -0.001364599 -0.000931941 -0.000512596 17 6 0.007126655 0.006566550 0.003044365 18 6 -0.008089964 -0.005592996 -0.008241731 19 6 0.002211786 0.002265334 0.000422712 20 1 0.001547590 0.001305396 -0.001756598 21 1 -0.000143824 0.000390013 -0.000040498 22 8 -0.001174982 -0.003366947 -0.000470640 23 8 0.002669697 -0.000081418 0.000180980 ------------------------------------------------------------------- Cartesian Forces: Max 0.008241731 RMS 0.002585006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004553430 RMS 0.001293843 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03319 -0.00152 0.00281 0.00439 0.00807 Eigenvalues --- 0.00918 0.01392 0.01553 0.01755 0.01991 Eigenvalues --- 0.02140 0.02318 0.02467 0.02920 0.03206 Eigenvalues --- 0.03262 0.03478 0.03548 0.03826 0.03972 Eigenvalues --- 0.04076 0.04272 0.04519 0.04805 0.05131 Eigenvalues --- 0.05597 0.05853 0.05935 0.06837 0.07309 Eigenvalues --- 0.07590 0.08586 0.09548 0.10163 0.11799 Eigenvalues --- 0.12160 0.12614 0.14228 0.16026 0.16857 Eigenvalues --- 0.19010 0.21037 0.21238 0.22568 0.23300 Eigenvalues --- 0.24412 0.25754 0.38432 0.38772 0.38962 Eigenvalues --- 0.39172 0.39213 0.39242 0.39358 0.39435 Eigenvalues --- 0.39513 0.39627 0.44978 0.48870 0.50520 Eigenvalues --- 0.60116 0.62171 0.65229 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D74 D85 1 0.57940 0.57015 0.15394 0.14500 -0.14226 D5 D32 D69 D83 D31 1 -0.13306 0.12806 -0.12652 0.12560 0.11972 RFO step: Lambda0=5.645350834D-05 Lambda=-3.36155920D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08696564 RMS(Int)= 0.00315981 Iteration 2 RMS(Cart)= 0.00444993 RMS(Int)= 0.00083881 Iteration 3 RMS(Cart)= 0.00000855 RMS(Int)= 0.00083879 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62434 0.00279 0.00000 0.00261 0.00295 2.62729 R2 2.65737 0.00024 0.00000 -0.00298 -0.00297 2.65441 R3 2.05373 -0.00022 0.00000 -0.00004 -0.00004 2.05369 R4 2.05530 -0.00004 0.00000 -0.00013 -0.00013 2.05517 R5 2.86300 0.00235 0.00000 0.00050 0.00047 2.86347 R6 4.20238 0.00264 0.00000 0.05033 0.04984 4.25222 R7 2.62559 -0.00194 0.00000 0.00391 0.00359 2.62918 R8 2.05424 -0.00036 0.00000 0.00044 0.00044 2.05468 R9 2.85959 0.00185 0.00000 0.00205 0.00247 2.86207 R10 4.43085 0.00115 0.00000 -0.07740 -0.07724 4.35361 R11 2.05436 -0.00017 0.00000 -0.00054 -0.00054 2.05382 R12 2.06686 0.00052 0.00000 0.00177 0.00177 2.06863 R13 2.07688 -0.00011 0.00000 -0.00100 -0.00100 2.07588 R14 2.94546 -0.00280 0.00000 -0.00649 -0.00600 2.93947 R15 2.07242 -0.00045 0.00000 -0.00176 -0.00176 2.07066 R16 2.07427 0.00001 0.00000 0.00052 0.00052 2.07479 R17 2.62399 0.00345 0.00000 0.01360 0.01345 2.63744 R18 2.80311 0.00045 0.00000 -0.00255 -0.00291 2.80020 R19 2.26934 0.00294 0.00000 0.00181 0.00181 2.27114 R20 2.63442 0.00455 0.00000 0.01175 0.01201 2.64643 R21 2.79413 -0.00044 0.00000 -0.00091 -0.00060 2.79353 R22 2.27176 0.00199 0.00000 -0.00065 -0.00065 2.27110 R23 2.63881 -0.00146 0.00000 -0.00302 -0.00359 2.63523 R24 2.04283 -0.00031 0.00000 0.00068 0.00068 2.04352 R25 2.04486 -0.00025 0.00000 -0.00043 -0.00043 2.04444 A1 2.06763 -0.00003 0.00000 -0.00008 -0.00057 2.06706 A2 2.09390 -0.00003 0.00000 0.00155 0.00178 2.09568 A3 2.08565 0.00020 0.00000 0.00149 0.00160 2.08725 A4 2.09025 -0.00045 0.00000 -0.01085 -0.01113 2.07912 A5 2.09473 0.00022 0.00000 -0.00654 -0.00702 2.08771 A6 1.74780 -0.00227 0.00000 -0.01304 -0.01298 1.73482 A7 2.01338 0.00032 0.00000 0.01380 0.01469 2.02807 A8 1.71821 0.00004 0.00000 0.00004 0.00077 1.71897 A9 1.62935 0.00220 0.00000 0.02318 0.02174 1.65109 A10 2.09885 -0.00093 0.00000 -0.01341 -0.01344 2.08541 A11 2.04727 0.00154 0.00000 0.02481 0.02417 2.07144 A12 1.75752 -0.00158 0.00000 -0.02378 -0.02413 1.73338 A13 2.04991 -0.00043 0.00000 -0.00903 -0.00824 2.04167 A14 1.71928 -0.00031 0.00000 -0.00168 -0.00118 1.71809 A15 1.62373 0.00163 0.00000 0.02197 0.02127 1.64500 A16 2.07312 -0.00096 0.00000 -0.00195 -0.00306 2.07006 A17 2.08151 0.00070 0.00000 0.00444 0.00492 2.08643 A18 2.10005 0.00046 0.00000 -0.00318 -0.00264 2.09740 A19 1.94934 0.00005 0.00000 -0.00940 -0.00846 1.94088 A20 1.85736 -0.00047 0.00000 -0.00060 0.00030 1.85767 A21 1.96174 0.00078 0.00000 0.00898 0.00596 1.96770 A22 1.84320 0.00044 0.00000 0.00120 0.00073 1.84393 A23 1.94759 -0.00104 0.00000 -0.00210 -0.00119 1.94640 A24 1.89761 0.00026 0.00000 0.00183 0.00271 1.90032 A25 1.96763 -0.00092 0.00000 0.00632 0.00289 1.97052 A26 1.91826 0.00032 0.00000 0.00309 0.00429 1.92255 A27 1.87931 0.00109 0.00000 -0.00774 -0.00681 1.87250 A28 1.93807 0.00028 0.00000 -0.00068 0.00004 1.93811 A29 1.91706 -0.00067 0.00000 -0.00643 -0.00515 1.91191 A30 1.83813 -0.00002 0.00000 0.00505 0.00453 1.84266 A31 1.88048 -0.00166 0.00000 -0.00239 -0.00319 1.87730 A32 2.12447 0.00189 0.00000 0.00104 0.00135 2.12583 A33 2.27770 -0.00021 0.00000 0.00191 0.00225 2.27995 A34 1.90544 0.00153 0.00000 0.00117 0.00113 1.90657 A35 1.89034 -0.00371 0.00000 -0.01177 -0.01158 1.87877 A36 2.11132 0.00287 0.00000 0.01015 0.00998 2.12130 A37 2.28123 0.00087 0.00000 0.00202 0.00186 2.28308 A38 1.58890 0.00088 0.00000 0.08000 0.08111 1.67001 A39 1.84982 0.00058 0.00000 0.01777 0.01406 1.86388 A40 1.62507 -0.00126 0.00000 -0.04880 -0.04717 1.57790 A41 1.86070 0.00368 0.00000 0.01315 0.01226 1.87296 A42 2.14344 -0.00331 0.00000 -0.03598 -0.03527 2.10818 A43 2.20802 -0.00047 0.00000 0.00680 0.00630 2.21432 A44 1.71307 0.00249 0.00000 0.00185 0.00257 1.71564 A45 1.87252 -0.00087 0.00000 0.00229 -0.00044 1.87209 A46 1.54910 -0.00038 0.00000 0.00775 0.00923 1.55834 A47 1.87767 0.00018 0.00000 -0.00272 -0.00173 1.87594 A48 2.09566 -0.00086 0.00000 -0.00168 -0.00195 2.09371 A49 2.21402 0.00018 0.00000 -0.00135 -0.00196 2.21206 D1 -2.97672 0.00012 0.00000 0.00536 0.00567 -2.97104 D2 0.61548 -0.00018 0.00000 0.01086 0.01047 0.62595 D3 -1.12819 -0.00146 0.00000 -0.00680 -0.00539 -1.13358 D4 -0.12153 0.00070 0.00000 0.01712 0.01711 -0.10441 D5 -2.81251 0.00039 0.00000 0.02262 0.02190 -2.79061 D6 1.72700 -0.00088 0.00000 0.00496 0.00605 1.73305 D7 -0.06033 -0.00032 0.00000 0.03272 0.03278 -0.02755 D8 2.82794 0.00061 0.00000 0.02926 0.02900 2.85694 D9 -2.91691 -0.00086 0.00000 0.02100 0.02137 -2.89554 D10 -0.02864 0.00008 0.00000 0.01755 0.01759 -0.01105 D11 -0.43453 0.00045 0.00000 -0.10137 -0.10145 -0.53598 D12 -2.60678 0.00051 0.00000 -0.10741 -0.10689 -2.71367 D13 1.68284 -0.00021 0.00000 -0.11076 -0.11073 1.57211 D14 3.13872 0.00035 0.00000 -0.09027 -0.09060 3.04812 D15 0.96647 0.00041 0.00000 -0.09630 -0.09604 0.87043 D16 -1.02710 -0.00031 0.00000 -0.09965 -0.09988 -1.12697 D17 1.37615 -0.00082 0.00000 -0.10386 -0.10495 1.27120 D18 -0.79611 -0.00077 0.00000 -0.10990 -0.11039 -0.90649 D19 -2.78967 -0.00149 0.00000 -0.11325 -0.11423 -2.90390 D20 -0.79493 -0.00061 0.00000 -0.09973 -0.09957 -0.89450 D21 1.14862 0.00032 0.00000 -0.10133 -0.10056 1.04806 D22 -2.89305 0.00018 0.00000 -0.09933 -0.09921 -2.99226 D23 1.34201 -0.00173 0.00000 -0.11496 -0.11475 1.22726 D24 -2.99763 -0.00080 0.00000 -0.11655 -0.11574 -3.11337 D25 -0.75611 -0.00094 0.00000 -0.11455 -0.11439 -0.87050 D26 -2.91209 -0.00097 0.00000 -0.09636 -0.09522 -3.00731 D27 -0.96854 -0.00005 0.00000 -0.09795 -0.09620 -1.06475 D28 1.27297 -0.00019 0.00000 -0.09595 -0.09486 1.17812 D29 2.95068 0.00044 0.00000 0.00798 0.00783 2.95851 D30 0.06517 -0.00053 0.00000 0.01033 0.01051 0.07568 D31 -0.63815 0.00077 0.00000 0.01169 0.01201 -0.62614 D32 2.75953 -0.00020 0.00000 0.01404 0.01469 2.77421 D33 1.09141 0.00221 0.00000 0.03079 0.02955 1.12096 D34 -1.79410 0.00124 0.00000 0.03314 0.03222 -1.76188 D35 2.95742 -0.00063 0.00000 -0.10613 -0.10660 2.85082 D36 -1.32256 -0.00035 0.00000 -0.10982 -0.10984 -1.43240 D37 0.75282 0.00011 0.00000 -0.10290 -0.10294 0.64988 D38 -0.61868 -0.00045 0.00000 -0.10399 -0.10416 -0.72285 D39 1.38452 -0.00018 0.00000 -0.10768 -0.10740 1.27712 D40 -2.82328 0.00028 0.00000 -0.10076 -0.10050 -2.92378 D41 1.14782 0.00001 0.00000 -0.09545 -0.09546 1.05236 D42 -3.13216 0.00029 0.00000 -0.09914 -0.09870 3.05233 D43 -1.05678 0.00074 0.00000 -0.09222 -0.09180 -1.14858 D44 1.08901 0.00143 0.00000 -0.08207 -0.08095 1.00807 D45 -0.78921 -0.00275 0.00000 -0.12229 -0.12302 -0.91222 D46 -3.04850 -0.00190 0.00000 -0.11481 -0.11465 3.12003 D47 -1.06024 0.00299 0.00000 -0.06011 -0.05941 -1.11965 D48 -2.93845 -0.00119 0.00000 -0.10033 -0.10148 -3.03994 D49 1.08544 -0.00033 0.00000 -0.09285 -0.09312 0.99232 D50 -3.12566 0.00315 0.00000 -0.05501 -0.05513 3.10240 D51 1.27931 -0.00103 0.00000 -0.09523 -0.09720 1.18211 D52 -0.97999 -0.00017 0.00000 -0.08776 -0.08884 -1.06883 D53 -0.21970 0.00046 0.00000 0.13951 0.13941 -0.08029 D54 1.94165 0.00041 0.00000 0.14775 0.14725 2.08890 D55 -2.31547 0.00015 0.00000 0.14963 0.14970 -2.16577 D56 -2.42524 0.00061 0.00000 0.14668 0.14699 -2.27825 D57 -0.26390 0.00056 0.00000 0.15492 0.15483 -0.10907 D58 1.76217 0.00029 0.00000 0.15680 0.15727 1.91944 D59 1.83194 0.00051 0.00000 0.14531 0.14514 1.97708 D60 -2.28990 0.00046 0.00000 0.15355 0.15298 -2.13692 D61 -0.26383 0.00020 0.00000 0.15543 0.15542 -0.10841 D62 0.11452 0.00029 0.00000 0.03116 0.03063 0.14515 D63 -3.05865 0.00081 0.00000 0.04800 0.04732 -3.01134 D64 1.89523 -0.00043 0.00000 -0.03102 -0.03288 1.86236 D65 -0.04416 -0.00052 0.00000 -0.03348 -0.03294 -0.07710 D66 -2.75950 0.00044 0.00000 -0.02117 -0.02093 -2.78042 D67 -1.21103 -0.00107 0.00000 -0.04982 -0.05152 -1.26255 D68 3.13277 -0.00115 0.00000 -0.05228 -0.05159 3.08118 D69 0.41742 -0.00020 0.00000 -0.03997 -0.03957 0.37785 D70 -0.13957 0.00026 0.00000 -0.01666 -0.01625 -0.15582 D71 3.02572 -0.00109 0.00000 -0.03207 -0.03149 2.99423 D72 -1.75860 -0.00183 0.00000 -0.04968 -0.04887 -1.80748 D73 0.10941 -0.00053 0.00000 -0.00419 -0.00434 0.10507 D74 2.87748 -0.00067 0.00000 -0.04094 -0.04024 2.83724 D75 1.35619 -0.00027 0.00000 -0.03213 -0.03160 1.32459 D76 -3.05898 0.00103 0.00000 0.01337 0.01294 -3.04604 D77 -0.29091 0.00089 0.00000 -0.02339 -0.02297 -0.31388 D78 -0.19081 0.00028 0.00000 0.11751 0.11847 -0.07234 D79 1.63722 0.00280 0.00000 0.11943 0.12048 1.75770 D80 -1.96796 0.00143 0.00000 0.10589 0.10742 -1.86054 D81 -1.86692 -0.00205 0.00000 0.02012 0.01994 -1.84698 D82 -0.03889 0.00047 0.00000 0.02204 0.02195 -0.01694 D83 2.63911 -0.00090 0.00000 0.00850 0.00889 2.64800 D84 1.66617 -0.00116 0.00000 0.07049 0.07014 1.73631 D85 -2.78899 0.00135 0.00000 0.07241 0.07216 -2.71683 D86 -0.11099 -0.00002 0.00000 0.05887 0.05909 -0.05189 Item Value Threshold Converged? Maximum Force 0.004553 0.000450 NO RMS Force 0.001294 0.000300 NO Maximum Displacement 0.358027 0.001800 NO RMS Displacement 0.086816 0.001200 NO Predicted change in Energy=-2.397617D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244068 -1.821298 -0.766409 2 6 0 -2.268861 -2.693503 0.315990 3 6 0 -0.254912 -0.851562 0.173262 4 6 0 -1.199100 -0.886188 -0.848026 5 1 0 -2.851437 -2.025298 -1.644217 6 1 0 0.648641 -0.260101 0.046914 7 1 0 -2.972970 -3.522343 0.311875 8 6 0 -0.710085 -1.115947 1.593386 9 1 0 0.138549 -1.349752 2.244123 10 1 0 -1.120028 -0.168858 1.969803 11 6 0 -1.812262 -2.210333 1.677662 12 1 0 -1.479302 -3.058033 2.286927 13 1 0 -2.693400 -1.805333 2.192465 14 1 0 -1.002072 -0.383703 -1.791371 15 6 0 -0.665949 -4.209701 -1.515245 16 8 0 0.163411 -3.425870 -2.318786 17 6 0 1.076732 -2.739950 -1.508503 18 6 0 0.669289 -2.943840 -0.102192 19 6 0 -0.387295 -3.853928 -0.104033 20 1 0 1.360393 -2.753621 0.707488 21 1 0 -0.650556 -4.541558 0.688620 22 8 0 -1.446550 -4.993349 -1.985318 23 8 0 1.990495 -2.117121 -1.979125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390304 0.000000 3 C 2.404186 2.732967 0.000000 4 C 1.404653 2.401189 1.391301 0.000000 5 H 1.086765 2.151349 3.379767 2.159099 0.000000 6 H 3.386236 3.808630 1.087289 2.146404 4.269238 7 H 2.141856 1.087549 3.813151 3.382498 2.466213 8 C 2.901596 2.559337 1.514542 2.500484 3.986776 9 H 3.868142 3.364370 2.165981 3.400821 4.951320 10 H 3.388345 3.229357 2.107623 2.908776 4.416479 11 C 2.512228 1.515284 2.556329 2.916921 3.485542 12 H 3.381899 2.154269 3.291690 3.824049 4.289894 13 H 2.992840 2.119018 3.306522 3.510320 3.846230 14 H 2.158652 3.373559 2.153351 1.086835 2.477224 15 C 2.959000 2.867334 3.781150 3.431496 3.092670 16 O 3.283364 3.659830 3.607264 3.235669 3.392043 17 C 3.524533 3.811027 2.857904 3.008667 3.994954 18 C 3.192011 2.978300 2.303833 2.877686 3.951844 19 C 2.831595 2.250177 3.018049 3.165444 3.433373 20 H 4.004215 3.650804 2.551947 3.529580 4.878574 21 H 3.472205 2.484567 3.746758 4.002988 4.076465 22 O 3.490513 3.355817 4.820152 4.268892 3.301421 23 O 4.414715 4.872564 3.358014 3.601125 4.854369 6 7 8 9 10 6 H 0.000000 7 H 4.881444 0.000000 8 C 2.229392 3.543114 0.000000 9 H 2.505047 4.258554 1.094670 0.000000 10 H 2.614196 4.174684 1.098509 1.747506 0.000000 11 C 3.538190 2.221258 1.555499 2.206160 2.175352 12 H 4.168239 2.519417 2.200997 2.353188 2.928648 13 H 4.261499 2.561816 2.183503 2.868825 2.281037 14 H 2.473747 4.261354 3.475344 4.303426 3.769151 15 C 4.446102 3.022114 4.385983 4.791594 5.355386 16 O 3.981718 4.094701 4.626427 5.013085 5.536004 17 C 2.958417 4.508437 3.930880 4.110358 4.851276 18 C 2.687957 3.711087 2.849360 2.885827 3.898121 19 C 3.743199 2.639819 3.237587 3.472931 4.291555 20 H 2.675928 4.418764 2.784541 2.413503 3.798280 21 H 4.520019 2.564049 3.543579 3.637293 4.580649 22 O 5.560884 3.125846 5.327640 5.803147 6.247025 23 O 3.058420 5.644406 4.588935 4.674868 5.391208 11 12 13 14 15 11 C 0.000000 12 H 1.095746 0.000000 13 H 1.097931 1.747059 0.000000 14 H 4.003396 4.900234 4.555499 0.000000 15 C 3.937786 4.055168 4.861960 3.850647 0.000000 16 O 4.620867 4.903713 5.580224 3.300196 1.395675 17 C 4.333408 4.586913 5.365126 3.154891 2.279726 18 C 3.140702 3.215178 4.227213 3.493003 2.319910 19 C 2.811828 2.746383 3.845617 3.907368 1.481803 20 H 3.361865 3.263611 4.420141 4.176368 3.341672 21 H 2.786104 2.332864 3.731179 4.854037 2.228763 22 O 4.614797 4.690267 5.401107 4.635085 1.201837 23 O 5.276528 5.578889 6.279989 3.463444 3.413322 16 17 18 19 20 16 O 0.000000 17 C 1.400429 0.000000 18 C 2.324124 1.478273 0.000000 19 C 2.321991 2.314489 1.394501 0.000000 20 H 3.323104 2.234114 1.081384 2.218931 0.000000 21 H 3.309350 3.325156 2.218125 1.081869 2.690909 22 O 2.271601 3.416448 3.496202 2.441216 4.488487 23 O 2.272978 1.201817 2.439657 3.490896 2.831970 21 22 23 21 H 0.000000 22 O 2.826246 0.000000 23 O 4.468770 4.481741 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 0.948192 -0.788476 1.416147 2 6 0 1.321753 -1.373012 0.211275 3 6 0 1.284072 1.354519 0.379390 4 6 0 0.912523 0.613410 1.496720 5 1 0 0.452170 -1.382647 2.179024 6 1 0 1.101223 2.426199 0.363036 7 1 0 1.200629 -2.446226 0.083597 8 6 0 2.404079 0.835119 -0.497904 9 1 0 2.404145 1.329972 -1.474338 10 1 0 3.343138 1.135424 -0.013441 11 6 0 2.385369 -0.713483 -0.643025 12 1 0 2.264573 -1.009040 -1.691221 13 1 0 3.354944 -1.123370 -0.330988 14 1 0 0.380235 1.089749 2.315855 15 6 0 -1.505300 -1.131118 -0.202079 16 8 0 -2.062927 0.009176 0.378171 17 6 0 -1.503977 1.148576 -0.213893 18 6 0 -0.384069 0.704730 -1.070688 19 6 0 -0.392854 -0.689734 -1.075796 20 1 0 0.018071 1.353864 -1.836389 21 1 0 -0.038488 -1.336270 -1.867539 22 8 0 -1.917675 -2.232945 0.043559 23 8 0 -1.931817 2.248664 0.012211 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232923 0.8511903 0.6496064 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9125915536 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= 8.19D-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= 0.999750 0.021989 -0.000877 0.004021 Ang= 2.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683095083 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001042717 0.000035833 -0.001340593 2 6 -0.001513257 0.000496913 0.001820458 3 6 -0.002150053 0.000244832 0.000329004 4 6 0.002435157 -0.000561170 -0.000210890 5 1 -0.000248557 0.000185599 0.000222575 6 1 -0.000211080 0.000051833 -0.000333231 7 1 0.000082810 -0.000070253 -0.000596932 8 6 -0.000620036 0.001810784 -0.000102733 9 1 0.000316564 -0.000762741 -0.000446637 10 1 0.000555134 0.000120751 0.000328110 11 6 0.000521361 -0.002226920 0.000963989 12 1 -0.000332802 0.000109493 0.000267637 13 1 0.000212933 0.000243149 -0.000184282 14 1 -0.000103685 0.000251832 0.000149800 15 6 -0.000461580 -0.000957309 0.000109746 16 8 -0.000054159 0.000078787 0.000225773 17 6 0.001624748 0.001693345 0.000554740 18 6 -0.002562369 -0.001585103 -0.001997358 19 6 0.000731790 0.001090155 0.000323502 20 1 0.000345727 0.000101168 -0.000418141 21 1 -0.000095578 0.000220659 0.000111012 22 8 0.000043478 -0.000655640 0.000232822 23 8 0.000440739 0.000084004 -0.000008371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562369 RMS 0.000893127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001478110 RMS 0.000373275 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03307 0.00076 0.00216 0.00422 0.00786 Eigenvalues --- 0.00891 0.01391 0.01559 0.01707 0.02009 Eigenvalues --- 0.02141 0.02324 0.02466 0.02910 0.03209 Eigenvalues --- 0.03274 0.03489 0.03591 0.03831 0.03986 Eigenvalues --- 0.04081 0.04269 0.04531 0.04896 0.05223 Eigenvalues --- 0.05621 0.05896 0.05940 0.06873 0.07285 Eigenvalues --- 0.07604 0.08634 0.09640 0.10168 0.11872 Eigenvalues --- 0.12153 0.12681 0.14368 0.16103 0.16973 Eigenvalues --- 0.19019 0.21208 0.21516 0.22694 0.23523 Eigenvalues --- 0.24435 0.25857 0.38433 0.38772 0.38963 Eigenvalues --- 0.39173 0.39214 0.39245 0.39360 0.39436 Eigenvalues --- 0.39515 0.39628 0.45105 0.48938 0.50613 Eigenvalues --- 0.60117 0.62235 0.65369 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D85 D74 1 0.57963 0.57118 0.14935 -0.14393 0.14208 D5 D32 D69 D83 D37 1 -0.13092 0.12905 -0.12710 0.12684 -0.12195 RFO step: Lambda0=2.543952228D-06 Lambda=-4.99255393D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04111737 RMS(Int)= 0.00084942 Iteration 2 RMS(Cart)= 0.00110685 RMS(Int)= 0.00016455 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00016455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62729 0.00126 0.00000 0.00107 0.00110 2.62839 R2 2.65441 0.00031 0.00000 -0.00120 -0.00126 2.65315 R3 2.05369 -0.00007 0.00000 -0.00015 -0.00015 2.05354 R4 2.05517 0.00000 0.00000 -0.00016 -0.00016 2.05501 R5 2.86347 0.00035 0.00000 -0.00390 -0.00381 2.85966 R6 4.25222 0.00024 0.00000 0.02296 0.02292 4.27514 R7 2.62918 -0.00148 0.00000 -0.00133 -0.00141 2.62777 R8 2.05468 -0.00011 0.00000 0.00037 0.00037 2.05505 R9 2.86207 0.00003 0.00000 -0.00320 -0.00315 2.85892 R10 4.35361 -0.00007 0.00000 -0.04853 -0.04856 4.30505 R11 2.05382 -0.00003 0.00000 -0.00017 -0.00017 2.05365 R12 2.06863 0.00014 0.00000 0.00079 0.00079 2.06942 R13 2.07588 0.00001 0.00000 -0.00060 -0.00060 2.07528 R14 2.93947 0.00062 0.00000 0.01478 0.01496 2.95443 R15 2.07066 -0.00004 0.00000 -0.00092 -0.00092 2.06974 R16 2.07479 -0.00017 0.00000 0.00013 0.00013 2.07492 R17 2.63744 0.00083 0.00000 0.00755 0.00760 2.64504 R18 2.80020 -0.00012 0.00000 -0.00384 -0.00390 2.79630 R19 2.27114 0.00031 0.00000 -0.00004 -0.00004 2.27110 R20 2.64643 0.00061 0.00000 -0.00001 0.00009 2.64652 R21 2.79353 -0.00025 0.00000 -0.00079 -0.00079 2.79274 R22 2.27110 0.00038 0.00000 0.00033 0.00033 2.27144 R23 2.63523 -0.00078 0.00000 -0.00348 -0.00370 2.63153 R24 2.04352 -0.00007 0.00000 0.00013 0.00013 2.04365 R25 2.04444 -0.00003 0.00000 -0.00012 -0.00012 2.04431 A1 2.06706 -0.00002 0.00000 0.00017 0.00007 2.06713 A2 2.09568 -0.00003 0.00000 0.00049 0.00053 2.09622 A3 2.08725 0.00012 0.00000 0.00191 0.00190 2.08915 A4 2.07912 -0.00005 0.00000 -0.00016 -0.00022 2.07890 A5 2.08771 0.00035 0.00000 0.00180 0.00161 2.08932 A6 1.73482 -0.00065 0.00000 -0.00233 -0.00229 1.73253 A7 2.02807 -0.00008 0.00000 0.00236 0.00257 2.03063 A8 1.71897 0.00011 0.00000 -0.00179 -0.00165 1.71732 A9 1.65109 0.00007 0.00000 -0.00487 -0.00504 1.64605 A10 2.08541 -0.00043 0.00000 -0.00531 -0.00536 2.08004 A11 2.07144 0.00083 0.00000 0.01525 0.01511 2.08655 A12 1.73338 -0.00025 0.00000 -0.00204 -0.00192 1.73146 A13 2.04167 -0.00027 0.00000 -0.00624 -0.00604 2.03563 A14 1.71809 0.00001 0.00000 -0.00108 -0.00097 1.71712 A15 1.64500 -0.00003 0.00000 -0.00525 -0.00557 1.63943 A16 2.07006 -0.00021 0.00000 -0.00056 -0.00075 2.06930 A17 2.08643 0.00023 0.00000 0.00303 0.00312 2.08955 A18 2.09740 0.00006 0.00000 -0.00143 -0.00136 2.09604 A19 1.94088 -0.00026 0.00000 -0.00980 -0.00965 1.93124 A20 1.85767 -0.00008 0.00000 0.01007 0.01027 1.86794 A21 1.96770 0.00026 0.00000 -0.00012 -0.00085 1.96685 A22 1.84393 0.00010 0.00000 -0.00168 -0.00173 1.84220 A23 1.94640 -0.00026 0.00000 -0.00562 -0.00546 1.94094 A24 1.90032 0.00025 0.00000 0.00839 0.00854 1.90885 A25 1.97052 -0.00068 0.00000 -0.00285 -0.00348 1.96704 A26 1.92255 0.00016 0.00000 0.00674 0.00699 1.92954 A27 1.87250 0.00038 0.00000 -0.00547 -0.00535 1.86714 A28 1.93811 0.00053 0.00000 0.00383 0.00397 1.94208 A29 1.91191 -0.00022 0.00000 -0.00314 -0.00296 1.90895 A30 1.84266 -0.00014 0.00000 0.00069 0.00061 1.84327 A31 1.87730 -0.00040 0.00000 -0.00287 -0.00304 1.87426 A32 2.12583 0.00062 0.00000 0.00124 0.00132 2.12714 A33 2.27995 -0.00021 0.00000 0.00172 0.00180 2.28174 A34 1.90657 0.00036 0.00000 0.00165 0.00167 1.90824 A35 1.87877 -0.00094 0.00000 -0.00460 -0.00466 1.87411 A36 2.12130 0.00064 0.00000 0.00406 0.00409 2.12538 A37 2.28308 0.00030 0.00000 0.00053 0.00056 2.28364 A38 1.67001 -0.00018 0.00000 0.02333 0.02355 1.69356 A39 1.86388 0.00020 0.00000 0.00675 0.00611 1.86999 A40 1.57790 -0.00016 0.00000 -0.01844 -0.01820 1.55970 A41 1.87296 0.00104 0.00000 0.00521 0.00515 1.87812 A42 2.10818 -0.00083 0.00000 -0.01136 -0.01122 2.09696 A43 2.21432 -0.00019 0.00000 0.00211 0.00202 2.21634 A44 1.71564 0.00053 0.00000 -0.00270 -0.00251 1.71313 A45 1.87209 -0.00010 0.00000 -0.00167 -0.00216 1.86993 A46 1.55834 -0.00014 0.00000 0.00335 0.00358 1.56191 A47 1.87594 -0.00005 0.00000 0.00002 0.00016 1.87610 A48 2.09371 -0.00021 0.00000 -0.00058 -0.00058 2.09313 A49 2.21206 0.00014 0.00000 0.00077 0.00066 2.21272 D1 -2.97104 0.00011 0.00000 0.00685 0.00691 -2.96413 D2 0.62595 -0.00039 0.00000 -0.00347 -0.00347 0.62248 D3 -1.13358 -0.00018 0.00000 0.00322 0.00345 -1.13013 D4 -0.10441 0.00037 0.00000 0.01754 0.01756 -0.08685 D5 -2.79061 -0.00013 0.00000 0.00722 0.00718 -2.78343 D6 1.73305 0.00008 0.00000 0.01391 0.01410 1.74715 D7 -0.02755 -0.00010 0.00000 0.01815 0.01825 -0.00930 D8 2.85694 0.00026 0.00000 0.02239 0.02240 2.87935 D9 -2.89554 -0.00034 0.00000 0.00774 0.00787 -2.88767 D10 -0.01105 0.00002 0.00000 0.01197 0.01202 0.00097 D11 -0.53598 0.00072 0.00000 -0.03961 -0.03962 -0.57560 D12 -2.71367 0.00040 0.00000 -0.04771 -0.04766 -2.76133 D13 1.57211 0.00028 0.00000 -0.04898 -0.04900 1.52312 D14 3.04812 0.00023 0.00000 -0.04900 -0.04903 2.99909 D15 0.87043 -0.00008 0.00000 -0.05711 -0.05707 0.81336 D16 -1.12697 -0.00021 0.00000 -0.05837 -0.05840 -1.18538 D17 1.27120 0.00008 0.00000 -0.04489 -0.04500 1.22619 D18 -0.90649 -0.00023 0.00000 -0.05299 -0.05304 -0.95953 D19 -2.90390 -0.00036 0.00000 -0.05426 -0.05438 -2.95827 D20 -0.89450 -0.00025 0.00000 -0.04407 -0.04399 -0.93849 D21 1.04806 -0.00013 0.00000 -0.04557 -0.04539 1.00267 D22 -2.99226 -0.00006 0.00000 -0.04384 -0.04380 -3.03606 D23 1.22726 -0.00046 0.00000 -0.04540 -0.04532 1.18193 D24 -3.11337 -0.00033 0.00000 -0.04689 -0.04672 3.12310 D25 -0.87050 -0.00026 0.00000 -0.04516 -0.04513 -0.91563 D26 -3.00731 -0.00051 0.00000 -0.04430 -0.04401 -3.05132 D27 -1.06475 -0.00038 0.00000 -0.04580 -0.04541 -1.11015 D28 1.17812 -0.00031 0.00000 -0.04407 -0.04382 1.13430 D29 2.95851 0.00014 0.00000 0.00139 0.00135 2.95986 D30 0.07568 -0.00025 0.00000 -0.00354 -0.00350 0.07218 D31 -0.62614 0.00039 0.00000 0.00900 0.00913 -0.61701 D32 2.77421 0.00000 0.00000 0.00407 0.00429 2.77850 D33 1.12096 0.00043 0.00000 0.00570 0.00543 1.12639 D34 -1.76188 0.00004 0.00000 0.00076 0.00058 -1.76129 D35 2.85082 -0.00035 0.00000 -0.06826 -0.06839 2.78243 D36 -1.43240 -0.00040 0.00000 -0.06952 -0.06958 -1.50198 D37 0.64988 0.00000 0.00000 -0.05279 -0.05284 0.59704 D38 -0.72285 -0.00015 0.00000 -0.06079 -0.06080 -0.78365 D39 1.27712 -0.00020 0.00000 -0.06204 -0.06200 1.21513 D40 -2.92378 0.00020 0.00000 -0.04531 -0.04526 -2.96904 D41 1.05236 -0.00021 0.00000 -0.06596 -0.06592 0.98643 D42 3.05233 -0.00026 0.00000 -0.06722 -0.06712 2.98521 D43 -1.14858 0.00014 0.00000 -0.05048 -0.05038 -1.19896 D44 1.00807 0.00032 0.00000 -0.03178 -0.03174 0.97633 D45 -0.91222 -0.00077 0.00000 -0.04714 -0.04733 -0.95955 D46 3.12003 -0.00055 0.00000 -0.04386 -0.04388 3.07615 D47 -1.11965 0.00083 0.00000 -0.02533 -0.02530 -1.14495 D48 -3.03994 -0.00025 0.00000 -0.04068 -0.04090 -3.08083 D49 0.99232 -0.00004 0.00000 -0.03740 -0.03745 0.95487 D50 3.10240 0.00112 0.00000 -0.01767 -0.01782 3.08457 D51 1.18211 0.00003 0.00000 -0.03302 -0.03342 1.14869 D52 -1.06883 0.00025 0.00000 -0.02974 -0.02997 -1.09880 D53 -0.08029 -0.00011 0.00000 0.06400 0.06391 -0.01638 D54 2.08890 0.00000 0.00000 0.07373 0.07361 2.16251 D55 -2.16577 0.00000 0.00000 0.07491 0.07489 -2.09089 D56 -2.27825 0.00024 0.00000 0.08176 0.08177 -2.19648 D57 -0.10907 0.00035 0.00000 0.09148 0.09147 -0.01759 D58 1.91944 0.00035 0.00000 0.09266 0.09275 2.01219 D59 1.97708 0.00011 0.00000 0.08195 0.08187 2.05895 D60 -2.13692 0.00022 0.00000 0.09167 0.09157 -2.04535 D61 -0.10841 0.00023 0.00000 0.09285 0.09285 -0.01556 D62 0.14515 0.00013 0.00000 0.00970 0.00960 0.15475 D63 -3.01134 0.00021 0.00000 0.01546 0.01535 -2.99599 D64 1.86236 -0.00014 0.00000 -0.01835 -0.01866 1.84369 D65 -0.07710 -0.00022 0.00000 -0.01548 -0.01538 -0.09248 D66 -2.78042 -0.00003 0.00000 -0.01614 -0.01606 -2.79649 D67 -1.26255 -0.00024 0.00000 -0.02480 -0.02510 -1.28765 D68 3.08118 -0.00032 0.00000 -0.02192 -0.02181 3.05937 D69 0.37785 -0.00013 0.00000 -0.02258 -0.02250 0.35535 D70 -0.15582 0.00008 0.00000 -0.00011 -0.00005 -0.15587 D71 2.99423 -0.00023 0.00000 0.00116 0.00127 2.99550 D72 -1.80748 -0.00057 0.00000 -0.02648 -0.02623 -1.83371 D73 0.10507 -0.00020 0.00000 -0.00959 -0.00962 0.09545 D74 2.83724 -0.00015 0.00000 -0.01735 -0.01732 2.81992 D75 1.32459 -0.00022 0.00000 -0.02789 -0.02769 1.29690 D76 -3.04604 0.00015 0.00000 -0.01100 -0.01108 -3.05712 D77 -0.31388 0.00019 0.00000 -0.01876 -0.01878 -0.33265 D78 -0.07234 -0.00004 0.00000 0.04925 0.04939 -0.02295 D79 1.75770 0.00050 0.00000 0.04554 0.04575 1.80346 D80 -1.86054 0.00017 0.00000 0.04580 0.04608 -1.81446 D81 -1.84698 -0.00030 0.00000 0.01881 0.01875 -1.82823 D82 -0.01694 0.00024 0.00000 0.01509 0.01511 -0.00183 D83 2.64800 -0.00009 0.00000 0.01535 0.01544 2.66344 D84 1.73631 -0.00018 0.00000 0.03122 0.03108 1.76739 D85 -2.71683 0.00036 0.00000 0.02751 0.02744 -2.68939 D86 -0.05189 0.00003 0.00000 0.02776 0.02777 -0.02412 Item Value Threshold Converged? Maximum Force 0.001478 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.193614 0.001800 NO RMS Displacement 0.041155 0.001200 NO Predicted change in Energy=-2.910261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236544 -1.811753 -0.780284 2 6 0 -2.278918 -2.685918 0.300735 3 6 0 -0.256886 -0.853499 0.186353 4 6 0 -1.193497 -0.873931 -0.841258 5 1 0 -2.834267 -2.010561 -1.665771 6 1 0 0.644295 -0.255935 0.070516 7 1 0 -2.975876 -3.520405 0.279338 8 6 0 -0.697235 -1.148961 1.603244 9 1 0 0.156889 -1.452208 2.217844 10 1 0 -1.049015 -0.202299 2.034643 11 6 0 -1.845866 -2.207509 1.669520 12 1 0 -1.567893 -3.056353 2.303391 13 1 0 -2.727480 -1.759005 2.146176 14 1 0 -0.991492 -0.352558 -1.773127 15 6 0 -0.652050 -4.244518 -1.482940 16 8 0 0.148033 -3.455177 -2.317182 17 6 0 1.054571 -2.726947 -1.536666 18 6 0 0.667877 -2.912473 -0.122414 19 6 0 -0.371482 -3.838607 -0.087897 20 1 0 1.376018 -2.699475 0.666704 21 1 0 -0.618959 -4.504375 0.728072 22 8 0 -1.407058 -5.069612 -1.922876 23 8 0 1.945501 -2.089113 -2.030832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390885 0.000000 3 C 2.402433 2.731201 0.000000 4 C 1.403985 2.401163 1.390555 0.000000 5 H 1.086685 2.152130 3.378172 2.159601 0.000000 6 H 3.382848 3.808279 1.087487 2.142599 4.265419 7 H 2.142173 1.087464 3.809717 3.381780 2.466400 8 C 2.913755 2.561345 1.512873 2.509484 3.999465 9 H 3.853124 3.336241 2.157921 3.393532 4.933684 10 H 3.453169 3.269169 2.113695 2.956818 4.488875 11 C 2.512129 1.513269 2.560857 2.916852 3.484235 12 H 3.391928 2.157176 3.324629 3.846032 4.295536 13 H 2.967822 2.113299 3.280958 3.472927 3.821731 14 H 2.159894 3.376824 2.151778 1.086745 2.481194 15 C 2.987089 2.873574 3.800225 3.473583 3.128268 16 O 3.278583 3.651757 3.633232 3.262037 3.377183 17 C 3.498734 3.806556 2.863306 2.995175 3.956380 18 C 3.174908 2.985628 2.278134 2.852561 3.931972 19 C 2.840070 2.262308 2.999869 3.167423 3.449166 20 H 3.991545 3.673238 2.510925 3.494134 4.862257 21 H 3.484528 2.498972 3.708565 3.996626 4.105749 22 O 3.550664 3.374401 4.852562 4.338116 3.385383 23 O 4.373820 4.861902 3.360529 3.570023 4.794332 6 7 8 9 10 6 H 0.000000 7 H 4.879140 0.000000 8 C 2.224062 3.545233 0.000000 9 H 2.505923 4.224862 1.095089 0.000000 10 H 2.593833 4.219445 1.098191 1.746436 0.000000 11 C 3.544905 2.221087 1.563416 2.209562 2.188413 12 H 4.209732 2.508894 2.210519 2.357005 2.913260 13 H 4.235145 2.578627 2.188338 2.901525 2.291946 14 H 2.466608 4.264464 3.481483 4.296029 3.811168 15 C 4.472419 3.005018 4.371390 4.706079 5.373128 16 O 4.022751 4.062632 4.626321 4.957663 5.563499 17 C 2.976115 4.491320 3.926563 4.065358 4.853161 18 C 2.663638 3.715901 2.819822 2.805404 3.865961 19 C 3.727255 2.649337 3.193786 3.360137 4.264618 20 H 2.619493 4.445556 2.753104 2.334093 3.740044 21 H 4.480784 2.593186 3.468552 3.483831 4.516628 22 O 5.599388 3.116245 5.320609 5.716390 6.283382 23 O 3.077229 5.621871 4.590691 4.653604 5.390295 11 12 13 14 15 11 C 0.000000 12 H 1.095262 0.000000 13 H 1.097998 1.747133 0.000000 14 H 4.002826 4.925520 4.511395 0.000000 15 C 3.938605 4.072690 4.863710 3.917497 0.000000 16 O 4.628834 4.945013 5.573790 3.349740 1.399697 17 C 4.354536 4.661745 5.366950 3.143248 2.284396 18 C 3.166529 3.302105 4.243281 3.468648 2.316805 19 C 2.814748 2.785961 3.855718 3.921345 1.479739 20 H 3.410016 3.387140 4.462289 4.131089 3.334845 21 H 2.768974 2.340699 3.740847 4.861313 2.226476 22 O 4.614055 4.684060 5.409328 4.737691 1.201816 23 O 5.299159 5.662594 6.276394 3.421689 3.419536 16 17 18 19 20 16 O 0.000000 17 C 1.400477 0.000000 18 C 2.319865 1.477857 0.000000 19 C 2.320910 2.316969 1.392545 0.000000 20 H 3.314002 2.226864 1.081453 2.218288 0.000000 21 H 3.310991 3.330014 2.216625 1.081803 2.690978 22 O 2.276002 3.420067 3.492888 2.440275 4.479843 23 O 2.275746 1.201993 2.439734 3.493441 2.823748 21 22 23 21 H 0.000000 22 O 2.822786 0.000000 23 O 4.474538 4.487168 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 0.940092 -0.728506 1.451835 2 6 0 1.311832 -1.370515 0.275315 3 6 0 1.304099 1.360274 0.322153 4 6 0 0.930823 0.675285 1.473282 5 1 0 0.435629 -1.282340 2.239026 6 1 0 1.139739 2.433866 0.267264 7 1 0 1.164931 -2.444590 0.189532 8 6 0 2.393453 0.794860 -0.562381 9 1 0 2.328614 1.215198 -1.571506 10 1 0 3.351572 1.147315 -0.157650 11 6 0 2.389745 -0.768112 -0.599441 12 1 0 2.305134 -1.141066 -1.625767 13 1 0 3.351984 -1.143582 -0.226992 14 1 0 0.420109 1.198510 2.277285 15 6 0 -1.511671 -1.136792 -0.204927 16 8 0 -2.067952 0.008704 0.376057 17 6 0 -1.501309 1.147576 -0.209795 18 6 0 -0.380324 0.695273 -1.060016 19 6 0 -0.386282 -0.697259 -1.059291 20 1 0 0.012570 1.343832 -1.831084 21 1 0 -0.016513 -1.346970 -1.841240 22 8 0 -1.939912 -2.236205 0.023677 23 8 0 -1.921701 2.250918 0.015357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220777 0.8499621 0.6480318 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6021483528 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= 8.19D-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= 0.999941 0.010629 -0.000418 0.002370 Ang= 1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683345373 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760022 -0.000264849 -0.000331032 2 6 -0.000850863 -0.000442817 0.000081550 3 6 -0.000134787 0.000388821 -0.000103195 4 6 0.000300084 -0.000064496 -0.000142662 5 1 -0.000154756 0.000092951 0.000116194 6 1 -0.000176040 0.000149584 -0.000245426 7 1 -0.000182598 0.000059690 -0.000435169 8 6 -0.001749803 -0.001376258 0.001251941 9 1 -0.000046186 -0.000268858 -0.000065814 10 1 -0.000378303 -0.000164491 -0.000057318 11 6 0.001574018 0.001839743 0.000670990 12 1 0.000225159 0.000154599 -0.000027312 13 1 0.000226754 0.000335456 0.000066315 14 1 -0.000032027 -0.000010509 0.000032410 15 6 0.000278294 0.000102184 -0.000268466 16 8 -0.000268868 -0.000261723 -0.000465648 17 6 0.000060497 0.000212537 -0.000452737 18 6 0.000400341 0.000484857 -0.000080378 19 6 -0.000169577 -0.000467897 0.000367083 20 1 0.000124521 -0.000474636 -0.000042737 21 1 0.000074446 0.000168114 0.000050713 22 8 0.000245067 0.000138418 -0.000006057 23 8 -0.000125397 -0.000330418 0.000086753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001839743 RMS 0.000507118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002210678 RMS 0.000273560 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03345 0.00004 0.00308 0.00604 0.00824 Eigenvalues --- 0.00894 0.01394 0.01545 0.01699 0.02033 Eigenvalues --- 0.02135 0.02303 0.02470 0.02917 0.03212 Eigenvalues --- 0.03276 0.03489 0.03588 0.03829 0.03985 Eigenvalues --- 0.04061 0.04280 0.04535 0.04903 0.05189 Eigenvalues --- 0.05619 0.05904 0.05943 0.06780 0.07278 Eigenvalues --- 0.07602 0.08646 0.09636 0.10229 0.11922 Eigenvalues --- 0.12164 0.12698 0.14445 0.16103 0.16995 Eigenvalues --- 0.19019 0.21214 0.21683 0.22726 0.23597 Eigenvalues --- 0.24437 0.25871 0.38433 0.38772 0.38963 Eigenvalues --- 0.39174 0.39214 0.39246 0.39358 0.39436 Eigenvalues --- 0.39515 0.39628 0.45110 0.48937 0.50636 Eigenvalues --- 0.60117 0.62237 0.65396 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D85 D74 1 0.57992 0.56405 0.14828 -0.14476 0.14124 D5 D32 D83 D69 D37 1 -0.13314 0.13029 0.12765 -0.12675 -0.12493 RFO step: Lambda0=2.226496737D-06 Lambda=-4.52126911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08466577 RMS(Int)= 0.00314095 Iteration 2 RMS(Cart)= 0.00401438 RMS(Int)= 0.00094993 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00094991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62839 -0.00002 0.00000 0.00548 0.00663 2.63503 R2 2.65315 -0.00027 0.00000 -0.00687 -0.00512 2.64803 R3 2.05354 -0.00002 0.00000 0.00001 0.00001 2.05355 R4 2.05501 0.00008 0.00000 0.00084 0.00084 2.05585 R5 2.85966 0.00117 0.00000 0.01141 0.01094 2.87060 R6 4.27514 0.00034 0.00000 -0.11911 -0.11906 4.15609 R7 2.62777 -0.00025 0.00000 -0.00006 0.00043 2.62819 R8 2.05505 -0.00004 0.00000 0.00080 0.00080 2.05585 R9 2.85892 0.00111 0.00000 0.00745 0.00668 2.86559 R10 4.30505 0.00050 0.00000 0.09958 0.09941 4.40446 R11 2.05365 -0.00004 0.00000 -0.00042 -0.00042 2.05323 R12 2.06942 0.00000 0.00000 0.00084 0.00084 2.07026 R13 2.07528 -0.00004 0.00000 -0.00036 -0.00036 2.07492 R14 2.95443 -0.00221 0.00000 -0.03782 -0.03933 2.91509 R15 2.06974 -0.00008 0.00000 -0.00134 -0.00134 2.06840 R16 2.07492 -0.00001 0.00000 -0.00003 -0.00003 2.07489 R17 2.64504 -0.00010 0.00000 -0.00886 -0.00884 2.63620 R18 2.79630 0.00036 0.00000 0.00689 0.00683 2.80313 R19 2.27110 -0.00025 0.00000 0.00138 0.00138 2.27248 R20 2.64652 0.00024 0.00000 0.00355 0.00365 2.65017 R21 2.79274 0.00053 0.00000 0.00472 0.00474 2.79748 R22 2.27144 -0.00031 0.00000 0.00038 0.00038 2.27182 R23 2.63153 0.00009 0.00000 0.01487 0.01462 2.64615 R24 2.04365 -0.00004 0.00000 -0.00042 -0.00042 2.04323 R25 2.04431 -0.00008 0.00000 -0.00038 -0.00038 2.04394 A1 2.06713 0.00004 0.00000 -0.00398 -0.00509 2.06204 A2 2.09622 -0.00005 0.00000 0.00449 0.00474 2.10096 A3 2.08915 0.00007 0.00000 0.00661 0.00702 2.09617 A4 2.07890 -0.00013 0.00000 -0.02692 -0.02630 2.05260 A5 2.08932 -0.00018 0.00000 -0.01122 -0.01212 2.07720 A6 1.73253 -0.00029 0.00000 0.00086 0.00007 1.73260 A7 2.03063 0.00032 0.00000 0.02199 0.02157 2.05220 A8 1.71732 0.00002 0.00000 -0.01086 -0.01065 1.70667 A9 1.64605 0.00026 0.00000 0.04922 0.04893 1.69498 A10 2.08004 -0.00021 0.00000 -0.02064 -0.01950 2.06054 A11 2.08655 -0.00002 0.00000 0.02966 0.02877 2.11532 A12 1.73146 -0.00022 0.00000 -0.04930 -0.05041 1.68105 A13 2.03563 0.00022 0.00000 -0.00184 -0.00212 2.03351 A14 1.71712 -0.00001 0.00000 0.02765 0.02819 1.74531 A15 1.63943 0.00029 0.00000 0.00725 0.00772 1.64715 A16 2.06930 -0.00006 0.00000 -0.00754 -0.00920 2.06010 A17 2.08955 0.00004 0.00000 0.00701 0.00772 2.09727 A18 2.09604 0.00004 0.00000 0.00073 0.00163 2.09767 A19 1.93124 0.00001 0.00000 -0.01139 -0.01056 1.92068 A20 1.86794 0.00008 0.00000 -0.00093 0.00035 1.86829 A21 1.96685 0.00014 0.00000 0.00113 -0.00220 1.96465 A22 1.84220 0.00018 0.00000 0.00364 0.00309 1.84529 A23 1.94094 -0.00011 0.00000 0.00651 0.00726 1.94819 A24 1.90885 -0.00029 0.00000 0.00109 0.00229 1.91114 A25 1.96704 0.00019 0.00000 -0.00007 -0.00349 1.96355 A26 1.92954 0.00001 0.00000 0.00182 0.00328 1.93282 A27 1.86714 0.00017 0.00000 -0.00513 -0.00446 1.86268 A28 1.94208 -0.00018 0.00000 -0.00076 -0.00038 1.94171 A29 1.90895 -0.00033 0.00000 -0.00016 0.00146 1.91040 A30 1.84327 0.00012 0.00000 0.00440 0.00388 1.84715 A31 1.87426 0.00034 0.00000 0.00341 0.00300 1.87726 A32 2.12714 -0.00029 0.00000 -0.00010 0.00009 2.12723 A33 2.28174 -0.00005 0.00000 -0.00335 -0.00314 2.27860 A34 1.90824 -0.00023 0.00000 -0.00385 -0.00386 1.90438 A35 1.87411 0.00011 0.00000 0.00576 0.00548 1.87959 A36 2.12538 -0.00011 0.00000 -0.00386 -0.00375 2.12164 A37 2.28364 0.00000 0.00000 -0.00179 -0.00168 2.28196 A38 1.69356 0.00027 0.00000 0.04503 0.04575 1.73931 A39 1.86999 -0.00020 0.00000 -0.04949 -0.05184 1.81815 A40 1.55970 0.00016 0.00000 0.03551 0.03616 1.59585 A41 1.87812 -0.00006 0.00000 -0.00819 -0.00812 1.87000 A42 2.09696 0.00015 0.00000 0.00460 0.00291 2.09987 A43 2.21634 -0.00018 0.00000 -0.00945 -0.00814 2.20820 A44 1.71313 0.00018 0.00000 -0.06959 -0.06768 1.64545 A45 1.86993 0.00001 0.00000 0.04159 0.03858 1.90851 A46 1.56191 -0.00003 0.00000 0.03571 0.03682 1.59873 A47 1.87610 -0.00016 0.00000 -0.00252 -0.00259 1.87351 A48 2.09313 0.00015 0.00000 0.01030 0.01059 2.10372 A49 2.21272 -0.00004 0.00000 -0.01533 -0.01552 2.19720 D1 -2.96413 -0.00010 0.00000 -0.02386 -0.02375 -2.98788 D2 0.62248 -0.00021 0.00000 0.01088 0.01009 0.63256 D3 -1.13013 -0.00029 0.00000 -0.04482 -0.04435 -1.17448 D4 -0.08685 0.00015 0.00000 0.00715 0.00713 -0.07972 D5 -2.78343 0.00003 0.00000 0.04189 0.04097 -2.74246 D6 1.74715 -0.00005 0.00000 -0.01381 -0.01347 1.73368 D7 -0.00930 0.00005 0.00000 0.03133 0.03102 0.02171 D8 2.87935 0.00017 0.00000 0.03227 0.03185 2.91120 D9 -2.88767 -0.00017 0.00000 0.00078 0.00057 -2.88711 D10 0.00097 -0.00005 0.00000 0.00172 0.00140 0.00237 D11 -0.57560 0.00011 0.00000 -0.11239 -0.11287 -0.68847 D12 -2.76133 0.00019 0.00000 -0.11274 -0.11229 -2.87361 D13 1.52312 -0.00006 0.00000 -0.11604 -0.11607 1.40705 D14 2.99909 0.00011 0.00000 -0.06674 -0.06722 2.93187 D15 0.81336 0.00018 0.00000 -0.06710 -0.06664 0.74673 D16 -1.18538 -0.00007 0.00000 -0.07039 -0.07042 -1.25580 D17 1.22619 -0.00011 0.00000 -0.08403 -0.08615 1.14005 D18 -0.95953 -0.00004 0.00000 -0.08439 -0.08556 -1.04509 D19 -2.95827 -0.00029 0.00000 -0.08768 -0.08934 -3.04762 D20 -0.93849 0.00015 0.00000 -0.06184 -0.06240 -1.00090 D21 1.00267 0.00005 0.00000 -0.08009 -0.08255 0.92012 D22 -3.03606 -0.00001 0.00000 -0.07293 -0.07287 -3.10893 D23 1.18193 -0.00006 0.00000 -0.09292 -0.09282 1.08911 D24 3.12310 -0.00016 0.00000 -0.11116 -0.11297 3.01013 D25 -0.91563 -0.00022 0.00000 -0.10400 -0.10329 -1.01892 D26 -3.05132 0.00033 0.00000 -0.06205 -0.06213 -3.11345 D27 -1.11015 0.00023 0.00000 -0.08030 -0.08227 -1.19243 D28 1.13430 0.00017 0.00000 -0.07313 -0.07259 1.06171 D29 2.95986 0.00008 0.00000 0.00229 0.00244 2.96229 D30 0.07218 -0.00004 0.00000 0.00042 0.00069 0.07287 D31 -0.61701 0.00010 0.00000 0.02006 0.02040 -0.59660 D32 2.77850 -0.00003 0.00000 0.01819 0.01866 2.79716 D33 1.12639 0.00030 0.00000 0.00665 0.00521 1.13160 D34 -1.76129 0.00018 0.00000 0.00478 0.00347 -1.75782 D35 2.78243 -0.00010 0.00000 -0.11636 -0.11741 2.66502 D36 -1.50198 0.00015 0.00000 -0.11836 -0.11891 -1.62089 D37 0.59704 -0.00007 0.00000 -0.11696 -0.11716 0.47988 D38 -0.78365 -0.00019 0.00000 -0.10389 -0.10409 -0.88774 D39 1.21513 0.00006 0.00000 -0.10589 -0.10559 1.10953 D40 -2.96904 -0.00016 0.00000 -0.10449 -0.10385 -3.07289 D41 0.98643 -0.00002 0.00000 -0.06910 -0.06846 0.91797 D42 2.98521 0.00024 0.00000 -0.07111 -0.06996 2.91525 D43 -1.19896 0.00001 0.00000 -0.06970 -0.06822 -1.26717 D44 0.97633 -0.00031 0.00000 -0.12633 -0.12636 0.84997 D45 -0.95955 -0.00030 0.00000 -0.12214 -0.12028 -1.07983 D46 3.07615 -0.00012 0.00000 -0.11418 -0.11273 2.96342 D47 -1.14495 -0.00003 0.00000 -0.09900 -0.09959 -1.24454 D48 -3.08083 -0.00001 0.00000 -0.09481 -0.09350 3.10885 D49 0.95487 0.00016 0.00000 -0.08685 -0.08596 0.86891 D50 3.08457 -0.00031 0.00000 -0.10287 -0.10383 2.98074 D51 1.14869 -0.00029 0.00000 -0.09868 -0.09775 1.05094 D52 -1.09880 -0.00012 0.00000 -0.09072 -0.09020 -1.18900 D53 -0.01638 0.00006 0.00000 0.15545 0.15487 0.13849 D54 2.16251 0.00009 0.00000 0.15721 0.15626 2.31877 D55 -2.09089 -0.00006 0.00000 0.16205 0.16168 -1.92921 D56 -2.19648 0.00002 0.00000 0.16462 0.16492 -2.03157 D57 -0.01759 0.00005 0.00000 0.16638 0.16631 0.14871 D58 2.01219 -0.00010 0.00000 0.17122 0.17172 2.18392 D59 2.05895 0.00005 0.00000 0.15573 0.15545 2.21440 D60 -2.04535 0.00008 0.00000 0.15749 0.15684 -1.88851 D61 -0.01556 -0.00007 0.00000 0.16233 0.16226 0.14670 D62 0.15475 0.00002 0.00000 0.03725 0.03665 0.19139 D63 -2.99599 0.00006 0.00000 0.03298 0.03221 -2.96378 D64 1.84369 -0.00001 0.00000 -0.02069 -0.02231 1.82138 D65 -0.09248 -0.00004 0.00000 -0.03777 -0.03749 -0.12997 D66 -2.79649 0.00009 0.00000 -0.01794 -0.01780 -2.81429 D67 -1.28765 -0.00005 0.00000 -0.01593 -0.01738 -1.30503 D68 3.05937 -0.00009 0.00000 -0.03302 -0.03257 3.02680 D69 0.35535 0.00005 0.00000 -0.01318 -0.01287 0.34248 D70 -0.15587 0.00001 0.00000 -0.02350 -0.02286 -0.17873 D71 2.99550 -0.00011 0.00000 -0.03340 -0.03241 2.96309 D72 -1.83371 0.00012 0.00000 0.03705 0.03920 -1.79451 D73 0.09545 -0.00001 0.00000 -0.00104 -0.00146 0.09399 D74 2.81992 -0.00025 0.00000 -0.03164 -0.03131 2.78861 D75 1.29690 0.00025 0.00000 0.04817 0.04993 1.34683 D76 -3.05712 0.00012 0.00000 0.01008 0.00927 -3.04786 D77 -0.33265 -0.00012 0.00000 -0.02052 -0.02058 -0.35323 D78 -0.02295 0.00008 0.00000 0.11281 0.11239 0.08944 D79 1.80346 0.00022 0.00000 0.05058 0.05048 1.85394 D80 -1.81446 0.00014 0.00000 0.03768 0.03820 -1.77626 D81 -1.82823 -0.00013 0.00000 0.08537 0.08498 -1.74326 D82 -0.00183 0.00002 0.00000 0.02314 0.02306 0.02124 D83 2.66344 -0.00007 0.00000 0.01024 0.01078 2.67422 D84 1.76739 0.00003 0.00000 0.11430 0.11380 1.88119 D85 -2.68939 0.00018 0.00000 0.05206 0.05188 -2.63750 D86 -0.02412 0.00009 0.00000 0.03916 0.03960 0.01548 Item Value Threshold Converged? Maximum Force 0.002211 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.302692 0.001800 NO RMS Displacement 0.084886 0.001200 NO Predicted change in Energy=-3.688014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.157698 -1.841073 -0.818736 2 6 0 -2.217607 -2.714243 0.266770 3 6 0 -0.275037 -0.820623 0.250894 4 6 0 -1.162426 -0.854659 -0.819458 5 1 0 -2.713125 -2.055561 -1.727798 6 1 0 0.595758 -0.173135 0.173316 7 1 0 -2.893099 -3.563893 0.193606 8 6 0 -0.720012 -1.191590 1.652274 9 1 0 0.130841 -1.571909 2.228123 10 1 0 -1.024399 -0.261473 2.150107 11 6 0 -1.898692 -2.186740 1.655138 12 1 0 -1.719573 -3.011874 2.351638 13 1 0 -2.803681 -1.680776 2.016478 14 1 0 -0.944359 -0.299766 -1.727795 15 6 0 -0.692734 -4.250154 -1.418358 16 8 0 0.028726 -3.467219 -2.319790 17 6 0 0.997906 -2.735047 -1.618809 18 6 0 0.717584 -2.886357 -0.173125 19 6 0 -0.333439 -3.803439 -0.050262 20 1 0 1.492472 -2.694249 0.556058 21 1 0 -0.522730 -4.440317 0.803215 22 8 0 -1.458059 -5.101246 -1.787186 23 8 0 1.862047 -2.125851 -2.191009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394395 0.000000 3 C 2.393708 2.712863 0.000000 4 C 1.401278 2.398197 1.390781 0.000000 5 H 1.086691 2.158171 3.374102 2.161461 0.000000 6 H 3.368636 3.792227 1.087908 2.131030 4.255170 7 H 2.129263 1.087910 3.792500 3.370679 2.449337 8 C 2.931665 2.545758 1.516406 2.533518 4.017939 9 H 3.820105 3.266043 2.153742 3.387438 4.896056 10 H 3.548737 3.314631 2.116885 3.031376 4.594420 11 C 2.511299 1.519056 2.544491 2.905195 3.482064 12 H 3.407932 2.164092 3.361755 3.875544 4.306214 13 H 2.912289 2.114950 3.201748 3.379160 3.764076 14 H 2.161992 3.380702 2.152787 1.086524 2.492257 15 C 2.882592 2.742976 3.836998 3.479752 2.998995 16 O 3.110943 3.507603 3.702048 3.239647 3.140220 17 C 3.375965 3.727648 2.963308 2.973526 3.774298 18 C 3.126768 2.972958 2.330739 2.842531 3.857071 19 C 2.787357 2.199306 2.998550 3.158194 3.395897 20 H 3.992707 3.721394 2.593779 3.510644 4.828143 21 H 3.472739 2.477845 3.669959 3.987384 4.109857 22 O 3.472192 3.239357 4.886414 4.365478 3.294680 23 O 4.257063 4.799006 3.497662 3.555913 4.599098 6 7 8 9 10 6 H 0.000000 7 H 4.865159 0.000000 8 C 2.226167 3.532398 0.000000 9 H 2.528823 4.153488 1.095534 0.000000 10 H 2.557424 4.269182 1.098001 1.748687 0.000000 11 C 3.531669 2.240864 1.542601 2.196664 2.171644 12 H 4.261958 2.517734 2.191271 2.347933 2.844044 13 H 4.150471 2.622401 2.171088 2.944157 2.279939 14 H 2.449943 4.259565 3.502934 4.292282 3.878917 15 C 4.562424 2.812648 4.334090 4.598705 5.362230 16 O 4.169903 3.855330 4.638576 4.928096 5.600523 17 C 3.152273 4.371698 4.004184 4.111396 4.940953 18 C 2.737961 3.691961 2.875935 2.799648 3.914323 19 C 3.753998 2.582385 3.141628 3.222782 4.226651 20 H 2.703072 4.485630 2.890460 2.430943 3.846301 21 H 4.456078 2.599690 3.363637 3.268835 4.419110 22 O 5.687531 2.889002 5.259279 5.577054 6.254098 23 O 3.317623 5.510514 4.723420 4.778353 5.536494 11 12 13 14 15 11 C 0.000000 12 H 1.094551 0.000000 13 H 1.097985 1.749126 0.000000 14 H 3.989444 4.959663 4.402709 0.000000 15 C 3.893377 4.098854 4.780784 3.970469 0.000000 16 O 4.599415 5.008605 5.478789 3.366023 1.395016 17 C 4.405638 4.819313 5.364593 3.116867 2.279032 18 C 3.267554 3.511399 4.318228 3.445215 2.323691 19 C 2.823495 2.883933 3.857358 3.932311 1.483351 20 H 3.600769 3.693539 4.649396 4.109462 3.330808 21 H 2.774465 2.422911 3.780187 4.871134 2.236168 22 O 4.531898 4.643677 5.289440 4.829247 1.202546 23 O 5.379565 5.852238 6.298417 3.380099 3.411239 16 17 18 19 20 16 O 0.000000 17 C 1.402411 0.000000 18 C 2.328110 1.480364 0.000000 19 C 2.322706 2.318249 1.400280 0.000000 20 H 3.318213 2.230764 1.081233 2.220783 0.000000 21 H 3.317255 3.329636 2.215042 1.081604 2.677850 22 O 2.272497 3.414529 3.499193 2.442535 4.471025 23 O 2.275284 1.202195 2.441315 3.495319 2.829495 21 22 23 21 H 0.000000 22 O 2.832286 0.000000 23 O 4.473175 4.476511 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 0.829940 -0.612525 1.460284 2 6 0 1.228450 -1.323014 0.328590 3 6 0 1.378109 1.384858 0.260364 4 6 0 0.920477 0.785473 1.428946 5 1 0 0.264655 -1.104569 2.247205 6 1 0 1.289400 2.465438 0.170811 7 1 0 1.019601 -2.390407 0.304029 8 6 0 2.430191 0.718071 -0.604508 9 1 0 2.318703 1.039041 -1.646019 10 1 0 3.405771 1.101539 -0.277705 11 6 0 2.412692 -0.819273 -0.478472 12 1 0 2.443365 -1.298357 -1.462127 13 1 0 3.317568 -1.153588 0.045936 14 1 0 0.427938 1.381723 2.192114 15 6 0 -1.456456 -1.158423 -0.208167 16 8 0 -2.035795 -0.040901 0.393150 17 6 0 -1.534751 1.119254 -0.214923 18 6 0 -0.405396 0.719543 -1.084557 19 6 0 -0.345394 -0.679332 -1.066272 20 1 0 -0.077998 1.367208 -1.886059 21 1 0 0.052067 -1.307266 -1.852142 22 8 0 -1.851903 -2.273131 0.009000 23 8 0 -2.013332 2.200463 0.002381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2334062 0.8538390 0.6508504 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 815.3704082098 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= 8.27D-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= 0.999864 0.014955 0.005622 -0.004120 Ang= 1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682023625 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002224362 0.003880508 0.001122918 2 6 -0.001720191 -0.000879173 -0.001290685 3 6 0.003727105 0.001718528 -0.002366057 4 6 -0.001783650 -0.001267706 0.001576867 5 1 0.000280050 -0.000231003 0.000218186 6 1 0.000650153 -0.000688140 0.000954445 7 1 0.000058159 0.000117789 0.002321290 8 6 0.004859730 0.002938769 -0.002906918 9 1 -0.000013872 0.000298502 0.000135859 10 1 0.000489492 0.000138866 0.000229037 11 6 -0.004479897 -0.004411375 -0.001632490 12 1 0.000062998 -0.000564725 -0.000055378 13 1 -0.000270269 -0.000378491 -0.000029322 14 1 0.000143183 0.000037619 0.000154845 15 6 -0.000085239 -0.003438033 0.001292383 16 8 0.001379577 -0.000053053 0.000876410 17 6 0.002366621 0.001917062 0.002194398 18 6 -0.004329160 -0.002593395 -0.001111880 19 6 0.001839838 0.002407826 -0.001887695 20 1 -0.000410496 0.001656243 0.000442240 21 1 0.000017706 -0.001263066 -0.000409570 22 8 0.000212714 0.000594285 0.000132121 23 8 -0.000770191 0.000062163 0.000038995 ------------------------------------------------------------------- Cartesian Forces: Max 0.004859730 RMS 0.001798869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005476139 RMS 0.000992802 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03383 -0.00003 0.00317 0.00706 0.00827 Eigenvalues --- 0.00978 0.01401 0.01504 0.01709 0.02134 Eigenvalues --- 0.02305 0.02339 0.02551 0.02929 0.03250 Eigenvalues --- 0.03344 0.03560 0.03709 0.03854 0.03962 Eigenvalues --- 0.04146 0.04285 0.04559 0.04956 0.05467 Eigenvalues --- 0.05629 0.05916 0.05951 0.06818 0.07260 Eigenvalues --- 0.07645 0.08682 0.09638 0.10277 0.12047 Eigenvalues --- 0.12153 0.12722 0.14689 0.16280 0.17017 Eigenvalues --- 0.19072 0.21239 0.21975 0.22805 0.23812 Eigenvalues --- 0.24438 0.25891 0.38433 0.38772 0.38963 Eigenvalues --- 0.39175 0.39215 0.39249 0.39358 0.39437 Eigenvalues --- 0.39515 0.39628 0.45178 0.48984 0.50613 Eigenvalues --- 0.60118 0.62363 0.65465 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D85 D74 1 -0.57205 -0.57150 -0.14953 0.14178 -0.13973 D32 D5 D37 D31 D69 1 -0.13716 0.13314 0.13098 -0.12645 0.12264 RFO step: Lambda0=6.900553609D-06 Lambda=-2.57367570D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04897085 RMS(Int)= 0.00100628 Iteration 2 RMS(Cart)= 0.00132563 RMS(Int)= 0.00026055 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00026055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63503 0.00144 0.00000 -0.00268 -0.00250 2.63252 R2 2.64803 0.00115 0.00000 0.00190 0.00225 2.65028 R3 2.05355 -0.00028 0.00000 -0.00047 -0.00047 2.05308 R4 2.05585 -0.00028 0.00000 -0.00095 -0.00095 2.05490 R5 2.87060 -0.00279 0.00000 -0.00514 -0.00528 2.86532 R6 4.15609 0.00271 0.00000 0.06177 0.06200 4.21809 R7 2.62819 0.00057 0.00000 -0.00166 -0.00151 2.62669 R8 2.05585 0.00004 0.00000 -0.00089 -0.00089 2.05496 R9 2.86559 -0.00214 0.00000 0.00172 0.00135 2.86694 R10 4.40446 -0.00161 0.00000 -0.06383 -0.06388 4.34058 R11 2.05323 -0.00008 0.00000 0.00026 0.00026 2.05349 R12 2.07026 -0.00004 0.00000 -0.00053 -0.00053 2.06973 R13 2.07492 0.00009 0.00000 -0.00015 -0.00015 2.07477 R14 2.91509 0.00548 0.00000 0.03568 0.03503 2.95012 R15 2.06840 0.00040 0.00000 0.00075 0.00075 2.06915 R16 2.07489 0.00004 0.00000 0.00004 0.00004 2.07493 R17 2.63620 0.00055 0.00000 0.01089 0.01058 2.64678 R18 2.80313 -0.00109 0.00000 -0.00260 -0.00261 2.80052 R19 2.27248 -0.00059 0.00000 -0.00436 -0.00436 2.26812 R20 2.65017 -0.00047 0.00000 -0.00381 -0.00399 2.64619 R21 2.79748 -0.00220 0.00000 -0.00768 -0.00750 2.78999 R22 2.27182 -0.00054 0.00000 -0.00181 -0.00181 2.27001 R23 2.64615 -0.00019 0.00000 -0.01629 -0.01568 2.63047 R24 2.04323 0.00030 0.00000 0.00051 0.00051 2.04374 R25 2.04394 0.00042 0.00000 0.00149 0.00149 2.04542 A1 2.06204 0.00021 0.00000 0.00785 0.00750 2.06954 A2 2.10096 -0.00028 0.00000 -0.00479 -0.00469 2.09627 A3 2.09617 -0.00014 0.00000 -0.00576 -0.00561 2.09056 A4 2.05260 0.00130 0.00000 0.02307 0.02299 2.07559 A5 2.07720 -0.00061 0.00000 -0.01029 -0.00996 2.06724 A6 1.73260 0.00162 0.00000 0.01914 0.01833 1.75092 A7 2.05220 -0.00087 0.00000 -0.01124 -0.01150 2.04071 A8 1.70667 0.00066 0.00000 0.01449 0.01410 1.72077 A9 1.69498 -0.00192 0.00000 -0.03709 -0.03682 1.65816 A10 2.06054 0.00148 0.00000 0.02232 0.02231 2.08285 A11 2.11532 -0.00106 0.00000 -0.01730 -0.01671 2.09861 A12 1.68105 0.00192 0.00000 0.03990 0.03901 1.72006 A13 2.03351 -0.00036 0.00000 -0.00367 -0.00422 2.02929 A14 1.74531 0.00007 0.00000 -0.00282 -0.00321 1.74210 A15 1.64715 -0.00221 0.00000 -0.04231 -0.04200 1.60515 A16 2.06010 0.00074 0.00000 0.01341 0.01306 2.07317 A17 2.09727 -0.00026 0.00000 -0.00700 -0.00688 2.09039 A18 2.09767 -0.00053 0.00000 -0.00759 -0.00739 2.09028 A19 1.92068 -0.00027 0.00000 -0.00095 -0.00088 1.91980 A20 1.86829 -0.00019 0.00000 0.00989 0.00993 1.87822 A21 1.96465 0.00057 0.00000 0.00432 0.00414 1.96878 A22 1.84529 -0.00014 0.00000 -0.00316 -0.00321 1.84207 A23 1.94819 -0.00015 0.00000 -0.00813 -0.00816 1.94003 A24 1.91114 0.00013 0.00000 -0.00167 -0.00160 1.90954 A25 1.96355 -0.00029 0.00000 0.00163 0.00164 1.96519 A26 1.93282 -0.00013 0.00000 0.00598 0.00598 1.93880 A27 1.86268 -0.00012 0.00000 -0.00293 -0.00293 1.85975 A28 1.94171 0.00027 0.00000 -0.00326 -0.00338 1.93833 A29 1.91040 0.00033 0.00000 -0.00291 -0.00281 1.90759 A30 1.84715 -0.00006 0.00000 0.00134 0.00134 1.84850 A31 1.87726 -0.00100 0.00000 -0.00517 -0.00512 1.87214 A32 2.12723 0.00045 0.00000 0.00027 0.00024 2.12747 A33 2.27860 0.00054 0.00000 0.00490 0.00487 2.28347 A34 1.90438 0.00066 0.00000 0.00366 0.00350 1.90787 A35 1.87959 -0.00048 0.00000 -0.00561 -0.00528 1.87430 A36 2.12164 -0.00003 0.00000 0.00264 0.00247 2.12411 A37 2.28196 0.00051 0.00000 0.00297 0.00281 2.28477 A38 1.73931 -0.00029 0.00000 0.01571 0.01486 1.75417 A39 1.81815 0.00166 0.00000 0.03678 0.03649 1.85464 A40 1.59585 -0.00163 0.00000 -0.05061 -0.05038 1.54547 A41 1.87000 0.00064 0.00000 0.01072 0.01022 1.88021 A42 2.09987 -0.00106 0.00000 -0.01417 -0.01429 2.08558 A43 2.20820 0.00057 0.00000 0.00489 0.00550 2.21370 A44 1.64545 0.00147 0.00000 0.05932 0.05953 1.70498 A45 1.90851 -0.00063 0.00000 -0.01902 -0.01936 1.88915 A46 1.59873 -0.00019 0.00000 -0.01685 -0.01682 1.58192 A47 1.87351 0.00019 0.00000 0.00084 0.00087 1.87439 A48 2.10372 -0.00097 0.00000 -0.01144 -0.01155 2.09217 A49 2.19720 0.00046 0.00000 0.00187 0.00178 2.19898 D1 -2.98788 0.00025 0.00000 0.00170 0.00161 -2.98627 D2 0.63256 0.00088 0.00000 0.00127 0.00130 0.63387 D3 -1.17448 0.00235 0.00000 0.03657 0.03669 -1.13779 D4 -0.07972 -0.00075 0.00000 -0.01197 -0.01215 -0.09187 D5 -2.74246 -0.00012 0.00000 -0.01240 -0.01246 -2.75492 D6 1.73368 0.00135 0.00000 0.02289 0.02293 1.75661 D7 0.02171 -0.00041 0.00000 -0.00088 -0.00103 0.02069 D8 2.91120 -0.00070 0.00000 -0.00714 -0.00733 2.90387 D9 -2.88711 0.00061 0.00000 0.01263 0.01257 -2.87454 D10 0.00237 0.00032 0.00000 0.00637 0.00627 0.00864 D11 -0.68847 -0.00016 0.00000 0.00558 0.00546 -0.68302 D12 -2.87361 -0.00020 0.00000 0.00402 0.00402 -2.86959 D13 1.40705 0.00000 0.00000 0.00104 0.00104 1.40809 D14 2.93187 -0.00012 0.00000 -0.00416 -0.00423 2.92764 D15 0.74673 -0.00016 0.00000 -0.00571 -0.00566 0.74106 D16 -1.25580 0.00004 0.00000 -0.00870 -0.00864 -1.26444 D17 1.14005 0.00042 0.00000 0.00277 0.00246 1.14250 D18 -1.04509 0.00038 0.00000 0.00121 0.00102 -1.04407 D19 -3.04762 0.00057 0.00000 -0.00177 -0.00196 -3.04957 D20 -1.00090 -0.00166 0.00000 -0.01687 -0.01726 -1.01816 D21 0.92012 -0.00100 0.00000 0.00388 0.00304 0.92317 D22 -3.10893 -0.00078 0.00000 -0.00819 -0.00840 -3.11732 D23 1.08911 0.00027 0.00000 0.01586 0.01586 1.10498 D24 3.01013 0.00094 0.00000 0.03661 0.03617 3.04630 D25 -1.01892 0.00116 0.00000 0.02455 0.02473 -0.99419 D26 -3.11345 -0.00091 0.00000 -0.00096 -0.00135 -3.11479 D27 -1.19243 -0.00025 0.00000 0.01979 0.01896 -1.17347 D28 1.06171 -0.00003 0.00000 0.00772 0.00752 1.06923 D29 2.96229 0.00011 0.00000 -0.00128 -0.00116 2.96114 D30 0.07287 0.00036 0.00000 0.00489 0.00507 0.07794 D31 -0.59660 0.00017 0.00000 0.00179 0.00176 -0.59484 D32 2.79716 0.00042 0.00000 0.00795 0.00798 2.80514 D33 1.13160 -0.00146 0.00000 -0.02690 -0.02743 1.10418 D34 -1.75782 -0.00122 0.00000 -0.02073 -0.02120 -1.77902 D35 2.66502 0.00021 0.00000 -0.00918 -0.00922 2.65580 D36 -1.62089 -0.00018 0.00000 -0.00804 -0.00807 -1.62896 D37 0.47988 0.00019 0.00000 -0.00098 -0.00090 0.47898 D38 -0.88774 0.00070 0.00000 -0.00017 -0.00022 -0.88796 D39 1.10953 0.00030 0.00000 0.00097 0.00093 1.11046 D40 -3.07289 0.00067 0.00000 0.00802 0.00811 -3.06478 D41 0.91797 -0.00047 0.00000 -0.02659 -0.02645 0.89153 D42 2.91525 -0.00087 0.00000 -0.02545 -0.02530 2.88995 D43 -1.26717 -0.00049 0.00000 -0.01839 -0.01812 -1.28530 D44 0.84997 0.00288 0.00000 0.08150 0.08219 0.93215 D45 -1.07983 0.00184 0.00000 0.05465 0.05495 -1.02489 D46 2.96342 0.00141 0.00000 0.05826 0.05876 3.02217 D47 -1.24454 0.00082 0.00000 0.04824 0.04864 -1.19590 D48 3.10885 -0.00023 0.00000 0.02139 0.02140 3.13025 D49 0.86891 -0.00065 0.00000 0.02500 0.02521 0.89412 D50 2.98074 0.00171 0.00000 0.06270 0.06296 3.04370 D51 1.05094 0.00067 0.00000 0.03585 0.03572 1.08666 D52 -1.18900 0.00024 0.00000 0.03946 0.03953 -1.14947 D53 0.13849 -0.00011 0.00000 -0.00402 -0.00400 0.13449 D54 2.31877 -0.00029 0.00000 0.00261 0.00255 2.32132 D55 -1.92921 0.00000 0.00000 0.00056 0.00050 -1.92871 D56 -2.03157 -0.00008 0.00000 0.00023 0.00032 -2.03124 D57 0.14871 -0.00026 0.00000 0.00686 0.00688 0.15559 D58 2.18392 0.00003 0.00000 0.00481 0.00483 2.18875 D59 2.21440 0.00010 0.00000 0.01001 0.01005 2.22445 D60 -1.88851 -0.00008 0.00000 0.01664 0.01661 -1.87190 D61 0.14670 0.00021 0.00000 0.01459 0.01456 0.16126 D62 0.19139 0.00004 0.00000 -0.02184 -0.02185 0.16954 D63 -2.96378 -0.00017 0.00000 -0.02194 -0.02192 -2.98570 D64 1.82138 -0.00036 0.00000 0.01891 0.01924 1.84062 D65 -0.12997 -0.00026 0.00000 0.01731 0.01727 -0.11270 D66 -2.81429 0.00018 0.00000 0.03329 0.03313 -2.78116 D67 -1.30503 -0.00013 0.00000 0.01908 0.01938 -1.28565 D68 3.02680 -0.00003 0.00000 0.01749 0.01741 3.04421 D69 0.34248 0.00042 0.00000 0.03347 0.03327 0.37575 D70 -0.17873 0.00021 0.00000 0.01859 0.01857 -0.16016 D71 2.96309 -0.00027 0.00000 0.01512 0.01514 2.97823 D72 -1.79451 -0.00231 0.00000 -0.05611 -0.05603 -1.85054 D73 0.09399 -0.00045 0.00000 -0.00727 -0.00727 0.08672 D74 2.78861 0.00006 0.00000 -0.00226 -0.00216 2.78646 D75 1.34683 -0.00178 0.00000 -0.05220 -0.05218 1.29465 D76 -3.04786 0.00008 0.00000 -0.00336 -0.00342 -3.05127 D77 -0.35323 0.00059 0.00000 0.00165 0.00170 -0.35154 D78 0.08944 -0.00047 0.00000 -0.03018 -0.03028 0.05917 D79 1.85394 0.00102 0.00000 0.02974 0.02959 1.88353 D80 -1.77626 0.00006 0.00000 0.00817 0.00798 -1.76828 D81 -1.74326 -0.00101 0.00000 -0.06541 -0.06540 -1.80866 D82 0.02124 0.00048 0.00000 -0.00549 -0.00554 0.01570 D83 2.67422 -0.00048 0.00000 -0.02706 -0.02715 2.64708 D84 1.88119 -0.00102 0.00000 -0.06466 -0.06458 1.81661 D85 -2.63750 0.00047 0.00000 -0.00473 -0.00471 -2.64221 D86 0.01548 -0.00049 0.00000 -0.02631 -0.02632 -0.01084 Item Value Threshold Converged? Maximum Force 0.005476 0.000450 NO RMS Force 0.000993 0.000300 NO Maximum Displacement 0.189522 0.001800 NO RMS Displacement 0.048999 0.001200 NO Predicted change in Energy=-1.386813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219030 -1.799202 -0.798129 2 6 0 -2.263789 -2.696129 0.266843 3 6 0 -0.273848 -0.815918 0.214624 4 6 0 -1.206437 -0.829022 -0.815986 5 1 0 -2.798467 -1.991021 -1.696917 6 1 0 0.607724 -0.185240 0.127479 7 1 0 -2.950034 -3.538159 0.216760 8 6 0 -0.685244 -1.204115 1.622355 9 1 0 0.174324 -1.612391 2.164606 10 1 0 -0.958471 -0.283431 2.154442 11 6 0 -1.890732 -2.195708 1.648676 12 1 0 -1.699009 -3.030074 2.331306 13 1 0 -2.775891 -1.680374 2.044334 14 1 0 -1.012154 -0.268591 -1.726483 15 6 0 -0.640448 -4.291508 -1.431157 16 8 0 0.129017 -3.525315 -2.315803 17 6 0 1.036706 -2.747803 -1.586130 18 6 0 0.677640 -2.872761 -0.159524 19 6 0 -0.353412 -3.802821 -0.061838 20 1 0 1.414026 -2.639208 0.597333 21 1 0 -0.559729 -4.436544 0.791039 22 8 0 -1.379887 -5.154340 -1.817580 23 8 0 1.915812 -2.131519 -2.124961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393071 0.000000 3 C 2.403383 2.738209 0.000000 4 C 1.402466 2.403455 1.389983 0.000000 5 H 1.086444 2.153929 3.377656 2.158898 0.000000 6 H 3.384104 3.817011 1.087436 2.143773 4.265138 7 H 2.142041 1.087407 3.817404 3.383211 2.465515 8 C 2.926666 2.560337 1.517119 2.521476 4.012792 9 H 3.813246 3.274201 2.153523 3.376996 4.887966 10 H 3.550246 3.329865 2.124888 3.030281 4.597218 11 C 2.500370 1.516264 2.564106 2.900111 3.472589 12 H 3.402768 2.166219 3.378448 3.872041 4.302908 13 H 2.898933 2.110328 3.217973 3.371857 3.754194 14 H 2.158972 3.381254 2.147687 1.086662 2.481644 15 C 3.017322 2.839661 3.862993 3.561963 3.165425 16 O 3.285746 3.617061 3.729100 3.361976 3.362624 17 C 3.481466 3.785426 2.948295 3.050661 3.910696 18 C 3.154528 2.977414 2.296937 2.856144 3.901841 19 C 2.834986 2.232116 3.000725 3.184316 3.454620 20 H 3.981460 3.693074 2.513916 3.484404 4.840334 21 H 3.497758 2.491515 3.677351 4.001871 4.145172 22 O 3.605606 3.341991 4.916816 4.443157 3.468936 23 O 4.355208 4.848564 3.463968 3.627445 4.735757 6 7 8 9 10 6 H 0.000000 7 H 4.889548 0.000000 8 C 2.223629 3.542984 0.000000 9 H 2.524774 4.155033 1.095255 0.000000 10 H 2.563433 4.279508 1.097920 1.746272 0.000000 11 C 3.549409 2.230399 1.561137 2.207011 2.186713 12 H 4.274453 2.508888 2.205551 2.355205 2.850215 13 H 4.166367 2.611842 2.185336 2.953449 2.294905 14 H 2.463358 4.268682 3.492391 4.284170 3.881325 15 C 4.566039 2.935533 4.342573 4.557524 5.387239 16 O 4.165919 3.986803 4.643283 4.871898 5.628102 17 C 3.112428 4.446254 3.955055 4.012591 4.903646 18 C 2.703706 3.707339 2.795877 2.691364 3.838741 19 C 3.747868 2.624902 3.114465 3.167576 4.202868 20 H 2.625423 4.471909 2.741733 2.246678 3.688228 21 H 4.458345 2.617337 3.339976 3.225113 4.389329 22 O 5.694366 3.035777 5.283934 5.551466 6.299231 23 O 3.251550 5.580211 4.654885 4.658611 5.476333 11 12 13 14 15 11 C 0.000000 12 H 1.094946 0.000000 13 H 1.098008 1.750348 0.000000 14 H 3.984643 4.956128 4.395790 0.000000 15 C 3.929498 4.107054 4.843261 4.050832 0.000000 16 O 4.643741 5.018222 5.554556 3.500831 1.400616 17 C 4.397576 4.786451 5.371739 3.219319 2.284707 18 C 3.213180 3.446366 4.266809 3.477423 2.316732 19 C 2.805713 2.852176 3.848266 3.961788 1.481971 20 H 3.496204 3.584749 4.535261 4.111727 3.326519 21 H 2.743803 2.376665 3.752146 4.890239 2.228386 22 O 4.585782 4.672001 5.378815 4.900415 1.200239 23 O 5.360432 5.807981 6.292745 3.493175 3.417803 16 17 18 19 20 16 O 0.000000 17 C 1.400302 0.000000 18 C 2.318696 1.476397 0.000000 19 C 2.321660 2.317101 1.391985 0.000000 20 H 3.304964 2.218484 1.081501 2.216379 0.000000 21 H 3.310162 3.324362 2.209087 1.082391 2.676499 22 O 2.275685 3.418320 3.491156 2.441902 4.468069 23 O 2.274142 1.201238 2.438330 3.492721 2.814324 21 22 23 21 H 0.000000 22 O 2.827151 0.000000 23 O 4.465926 4.482584 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 0.943786 -0.646725 1.482181 2 6 0 1.273594 -1.352951 0.327573 3 6 0 1.370667 1.382884 0.267804 4 6 0 1.006643 0.754022 1.452740 5 1 0 0.431174 -1.146822 2.299184 6 1 0 1.260278 2.461228 0.181173 7 1 0 1.088279 -2.423963 0.295215 8 6 0 2.376999 0.733933 -0.663758 9 1 0 2.192016 1.052239 -1.695285 10 1 0 3.369174 1.128175 -0.407652 11 6 0 2.391815 -0.822880 -0.548591 12 1 0 2.372263 -1.290807 -1.538323 13 1 0 3.333020 -1.143316 -0.082675 14 1 0 0.549233 1.331554 2.251531 15 6 0 -1.508765 -1.149062 -0.202125 16 8 0 -2.085628 -0.012764 0.379064 17 6 0 -1.530001 1.135543 -0.198445 18 6 0 -0.393815 0.702654 -1.035962 19 6 0 -0.369020 -0.689098 -1.030167 20 1 0 -0.030816 1.354350 -1.819012 21 1 0 0.012683 -1.321795 -1.821096 22 8 0 -1.929271 -2.252946 0.010449 23 8 0 -1.978692 2.229364 0.014166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228476 0.8402168 0.6426205 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.1451203839 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= 0.999944 -0.002924 -0.009296 0.004126 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682928001 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324991 -0.001006888 -0.000138643 2 6 0.000491687 0.001049136 0.000523351 3 6 -0.000503748 -0.002513012 0.002123875 4 6 0.000901206 -0.000256547 -0.001073692 5 1 -0.000049467 0.000124546 -0.000231959 6 1 0.000157452 -0.000277680 -0.000622757 7 1 0.000058690 -0.000017177 0.000135830 8 6 -0.000994276 -0.000362207 0.000050981 9 1 -0.000342257 0.000413219 0.000700987 10 1 -0.000444321 0.000032649 -0.000255462 11 6 0.000966122 0.001627609 -0.000257237 12 1 0.000185620 -0.000185480 -0.000313906 13 1 0.000204726 0.000093804 0.000389504 14 1 -0.000291386 0.000163888 -0.000155247 15 6 0.001293714 0.003111454 -0.000066089 16 8 -0.001024546 -0.000931307 -0.000660801 17 6 -0.000987875 -0.000596296 -0.000341334 18 6 0.003180947 0.002042991 0.000849920 19 6 -0.001292732 -0.002100753 0.000205043 20 1 -0.000356922 -0.000036808 0.000213084 21 1 -0.000405274 0.000006184 -0.000346529 22 8 -0.000910368 -0.001365370 -0.000424950 23 8 0.000487998 0.000984045 -0.000303970 ------------------------------------------------------------------- Cartesian Forces: Max 0.003180947 RMS 0.000960841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001676355 RMS 0.000441617 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03300 0.00094 0.00270 0.00684 0.00843 Eigenvalues --- 0.00944 0.01401 0.01516 0.01705 0.02140 Eigenvalues --- 0.02313 0.02520 0.02564 0.02954 0.03281 Eigenvalues --- 0.03362 0.03572 0.03766 0.03915 0.04066 Eigenvalues --- 0.04187 0.04303 0.04571 0.04957 0.05623 Eigenvalues --- 0.05764 0.05949 0.06573 0.06793 0.07277 Eigenvalues --- 0.07659 0.08680 0.09666 0.10419 0.12002 Eigenvalues --- 0.12149 0.12747 0.14835 0.16316 0.17079 Eigenvalues --- 0.19100 0.21269 0.22002 0.22813 0.23820 Eigenvalues --- 0.24452 0.25978 0.38434 0.38772 0.38964 Eigenvalues --- 0.39177 0.39218 0.39249 0.39361 0.39444 Eigenvalues --- 0.39516 0.39628 0.45220 0.49001 0.50760 Eigenvalues --- 0.60118 0.62443 0.65556 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D85 D74 1 -0.57132 -0.57012 -0.14931 0.14472 -0.14070 D32 D5 D83 D69 D31 1 -0.13379 0.13304 -0.12620 0.12590 -0.12418 RFO step: Lambda0=9.229824106D-06 Lambda=-9.36226696D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04892669 RMS(Int)= 0.00112529 Iteration 2 RMS(Cart)= 0.00145030 RMS(Int)= 0.00030315 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00030315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00065 0.00000 -0.00271 -0.00249 2.63003 R2 2.65028 -0.00051 0.00000 0.00050 0.00100 2.65128 R3 2.05308 0.00020 0.00000 0.00041 0.00041 2.05350 R4 2.05490 -0.00003 0.00000 -0.00004 -0.00004 2.05486 R5 2.86532 0.00035 0.00000 0.00081 0.00060 2.86592 R6 4.21809 -0.00006 0.00000 0.05845 0.05817 4.27626 R7 2.62669 0.00038 0.00000 0.00429 0.00455 2.63124 R8 2.05496 0.00002 0.00000 0.00030 0.00030 2.05526 R9 2.86694 0.00012 0.00000 -0.00726 -0.00727 2.85967 R10 4.34058 -0.00099 0.00000 -0.04763 -0.04748 4.29310 R11 2.05349 0.00017 0.00000 0.00021 0.00021 2.05370 R12 2.06973 -0.00008 0.00000 0.00016 0.00016 2.06989 R13 2.07477 0.00002 0.00000 0.00032 0.00032 2.07509 R14 2.95012 -0.00143 0.00000 -0.01289 -0.01319 2.93694 R15 2.06915 -0.00003 0.00000 0.00037 0.00037 2.06952 R16 2.07493 0.00002 0.00000 -0.00007 -0.00007 2.07486 R17 2.64678 -0.00031 0.00000 -0.01632 -0.01638 2.63040 R18 2.80052 0.00006 0.00000 -0.00521 -0.00526 2.79526 R19 2.26812 0.00168 0.00000 0.00946 0.00946 2.27758 R20 2.64619 0.00108 0.00000 0.02088 0.02089 2.66707 R21 2.78999 0.00085 0.00000 0.00551 0.00558 2.79556 R22 2.27001 0.00100 0.00000 0.00020 0.00020 2.27021 R23 2.63047 0.00131 0.00000 0.00506 0.00489 2.63536 R24 2.04374 -0.00010 0.00000 -0.00020 -0.00020 2.04354 R25 2.04542 -0.00020 0.00000 -0.00087 -0.00087 2.04455 A1 2.06954 -0.00026 0.00000 -0.00749 -0.00794 2.06161 A2 2.09627 0.00030 0.00000 0.00293 0.00317 2.09943 A3 2.09056 -0.00001 0.00000 0.00227 0.00239 2.09295 A4 2.07559 -0.00028 0.00000 0.00894 0.00910 2.08469 A5 2.06724 0.00013 0.00000 0.01697 0.01649 2.08373 A6 1.75092 -0.00068 0.00000 -0.02106 -0.02122 1.72971 A7 2.04071 0.00013 0.00000 -0.01530 -0.01521 2.02550 A8 1.72077 -0.00011 0.00000 0.00276 0.00297 1.72374 A9 1.65816 0.00088 0.00000 -0.00462 -0.00458 1.65358 A10 2.08285 -0.00042 0.00000 -0.01023 -0.00997 2.07288 A11 2.09861 0.00011 0.00000 -0.00155 -0.00238 2.09623 A12 1.72006 -0.00070 0.00000 0.00905 0.00895 1.72901 A13 2.02929 0.00026 0.00000 0.00478 0.00516 2.03445 A14 1.74210 -0.00051 0.00000 -0.02534 -0.02539 1.71671 A15 1.60515 0.00144 0.00000 0.03443 0.03438 1.63953 A16 2.07317 -0.00003 0.00000 -0.00279 -0.00318 2.06999 A17 2.09039 -0.00016 0.00000 -0.00033 -0.00012 2.09027 A18 2.09028 0.00028 0.00000 0.00494 0.00507 2.09535 A19 1.91980 0.00033 0.00000 0.00500 0.00554 1.92534 A20 1.87822 0.00024 0.00000 -0.00335 -0.00304 1.87517 A21 1.96878 -0.00035 0.00000 -0.00441 -0.00577 1.96302 A22 1.84207 -0.00012 0.00000 -0.00047 -0.00067 1.84140 A23 1.94003 -0.00003 0.00000 0.00143 0.00180 1.94183 A24 1.90954 -0.00004 0.00000 0.00188 0.00229 1.91183 A25 1.96519 0.00034 0.00000 0.00860 0.00704 1.97223 A26 1.93880 -0.00005 0.00000 -0.01269 -0.01228 1.92652 A27 1.85975 -0.00005 0.00000 0.00402 0.00456 1.86431 A28 1.93833 -0.00021 0.00000 0.00604 0.00667 1.94500 A29 1.90759 -0.00013 0.00000 -0.00375 -0.00346 1.90413 A30 1.84850 0.00009 0.00000 -0.00297 -0.00321 1.84529 A31 1.87214 0.00056 0.00000 0.00553 0.00543 1.87757 A32 2.12747 -0.00016 0.00000 0.00115 0.00119 2.12866 A33 2.28347 -0.00040 0.00000 -0.00659 -0.00655 2.27692 A34 1.90787 -0.00013 0.00000 -0.00039 -0.00040 1.90747 A35 1.87430 0.00003 0.00000 -0.00319 -0.00314 1.87116 A36 2.12411 0.00023 0.00000 0.00104 0.00097 2.12508 A37 2.28477 -0.00027 0.00000 0.00219 0.00212 2.28689 A38 1.75417 -0.00015 0.00000 -0.05091 -0.05041 1.70377 A39 1.85464 -0.00043 0.00000 0.00729 0.00620 1.86085 A40 1.54547 0.00027 0.00000 0.02326 0.02363 1.56910 A41 1.88021 -0.00037 0.00000 -0.00519 -0.00534 1.87488 A42 2.08558 0.00064 0.00000 0.01523 0.01542 2.10100 A43 2.21370 -0.00010 0.00000 -0.00250 -0.00262 2.21108 A44 1.70498 -0.00035 0.00000 0.00985 0.01000 1.71498 A45 1.88915 -0.00013 0.00000 -0.01183 -0.01260 1.87655 A46 1.58192 0.00021 0.00000 -0.01433 -0.01375 1.56817 A47 1.87439 -0.00006 0.00000 0.00441 0.00462 1.87901 A48 2.09217 0.00029 0.00000 -0.00995 -0.01011 2.08207 A49 2.19898 -0.00010 0.00000 0.01412 0.01398 2.21296 D1 -2.98627 0.00003 0.00000 0.01333 0.01371 -2.97256 D2 0.63387 0.00004 0.00000 -0.00630 -0.00641 0.62746 D3 -1.13779 -0.00063 0.00000 0.00652 0.00697 -1.13082 D4 -0.09187 0.00015 0.00000 0.00325 0.00352 -0.08835 D5 -2.75492 0.00016 0.00000 -0.01638 -0.01660 -2.77152 D6 1.75661 -0.00051 0.00000 -0.00355 -0.00322 1.75339 D7 0.02069 -0.00013 0.00000 -0.02417 -0.02401 -0.00332 D8 2.90387 0.00026 0.00000 -0.01558 -0.01550 2.88837 D9 -2.87454 -0.00030 0.00000 -0.01423 -0.01398 -2.88852 D10 0.00864 0.00010 0.00000 -0.00564 -0.00547 0.00318 D11 -0.68302 -0.00008 0.00000 0.07009 0.07038 -0.61263 D12 -2.86959 -0.00003 0.00000 0.06541 0.06580 -2.80379 D13 1.40809 -0.00008 0.00000 0.07310 0.07325 1.48134 D14 2.92764 0.00003 0.00000 0.04448 0.04466 2.97230 D15 0.74106 0.00009 0.00000 0.03979 0.04008 0.78114 D16 -1.26444 0.00004 0.00000 0.04748 0.04753 -1.21691 D17 1.14250 -0.00033 0.00000 0.04689 0.04668 1.18919 D18 -1.04407 -0.00028 0.00000 0.04220 0.04210 -1.00197 D19 -3.04957 -0.00033 0.00000 0.04989 0.04955 -3.00002 D20 -1.01816 0.00096 0.00000 0.06268 0.06252 -0.95564 D21 0.92317 0.00072 0.00000 0.06825 0.06806 0.99123 D22 -3.11732 0.00067 0.00000 0.07419 0.07416 -3.04317 D23 1.10498 0.00044 0.00000 0.06688 0.06692 1.17190 D24 3.04630 0.00019 0.00000 0.07245 0.07247 3.11877 D25 -0.99419 0.00014 0.00000 0.07839 0.07857 -0.91562 D26 -3.11479 0.00074 0.00000 0.05064 0.05083 -3.06396 D27 -1.17347 0.00049 0.00000 0.05621 0.05638 -1.11709 D28 1.06923 0.00044 0.00000 0.06216 0.06248 1.13170 D29 2.96114 -0.00004 0.00000 0.00288 0.00290 2.96404 D30 0.07794 -0.00037 0.00000 -0.00491 -0.00485 0.07309 D31 -0.59484 -0.00015 0.00000 -0.01510 -0.01491 -0.60976 D32 2.80514 -0.00048 0.00000 -0.02289 -0.02266 2.78248 D33 1.10418 0.00115 0.00000 0.03066 0.03064 1.13481 D34 -1.77902 0.00082 0.00000 0.02287 0.02289 -1.75614 D35 2.65580 0.00018 0.00000 0.08372 0.08362 2.73942 D36 -1.62896 0.00034 0.00000 0.08392 0.08401 -1.54495 D37 0.47898 0.00024 0.00000 0.08126 0.08128 0.56026 D38 -0.88796 -0.00008 0.00000 0.06289 0.06276 -0.82520 D39 1.11046 0.00008 0.00000 0.06309 0.06315 1.17362 D40 -3.06478 -0.00002 0.00000 0.06043 0.06042 -3.00436 D41 0.89153 0.00012 0.00000 0.05270 0.05275 0.94427 D42 2.88995 0.00028 0.00000 0.05290 0.05314 2.94309 D43 -1.28530 0.00017 0.00000 0.05024 0.05041 -1.23489 D44 0.93215 -0.00112 0.00000 0.02133 0.02167 0.95382 D45 -1.02489 -0.00052 0.00000 0.04453 0.04481 -0.98008 D46 3.02217 -0.00042 0.00000 0.03759 0.03762 3.05979 D47 -1.19590 -0.00032 0.00000 0.03664 0.03672 -1.15917 D48 3.13025 0.00028 0.00000 0.05984 0.05986 -3.09307 D49 0.89412 0.00038 0.00000 0.05290 0.05267 0.94680 D50 3.04370 -0.00082 0.00000 0.02768 0.02791 3.07160 D51 1.08666 -0.00022 0.00000 0.05088 0.05105 1.13771 D52 -1.14947 -0.00013 0.00000 0.04394 0.04386 -1.10561 D53 0.13449 -0.00026 0.00000 -0.10292 -0.10278 0.03171 D54 2.32132 -0.00023 0.00000 -0.10844 -0.10844 2.21288 D55 -1.92871 -0.00032 0.00000 -0.11081 -0.11057 -2.03928 D56 -2.03124 -0.00040 0.00000 -0.10731 -0.10714 -2.13838 D57 0.15559 -0.00037 0.00000 -0.11283 -0.11280 0.04279 D58 2.18875 -0.00046 0.00000 -0.11520 -0.11493 2.07382 D59 2.22445 -0.00021 0.00000 -0.10871 -0.10877 2.11569 D60 -1.87190 -0.00019 0.00000 -0.11423 -0.11442 -1.98632 D61 0.16126 -0.00027 0.00000 -0.11660 -0.11656 0.04470 D62 0.16954 -0.00010 0.00000 -0.00581 -0.00596 0.16359 D63 -2.98570 -0.00013 0.00000 0.00053 0.00039 -2.98531 D64 1.84062 -0.00032 0.00000 -0.00554 -0.00609 1.83453 D65 -0.11270 -0.00002 0.00000 0.00221 0.00234 -0.11037 D66 -2.78116 -0.00023 0.00000 -0.01835 -0.01821 -2.79937 D67 -1.28565 -0.00029 0.00000 -0.01276 -0.01326 -1.29892 D68 3.04421 0.00001 0.00000 -0.00501 -0.00483 3.03937 D69 0.37575 -0.00020 0.00000 -0.02557 -0.02538 0.35037 D70 -0.16016 0.00020 0.00000 0.00670 0.00679 -0.15337 D71 2.97823 0.00044 0.00000 0.01987 0.02000 2.99823 D72 -1.85054 0.00046 0.00000 0.00954 0.00968 -1.84086 D73 0.08672 -0.00019 0.00000 -0.00518 -0.00518 0.08154 D74 2.78646 0.00009 0.00000 0.00840 0.00857 2.79503 D75 1.29465 0.00019 0.00000 -0.00528 -0.00520 1.28946 D76 -3.05127 -0.00047 0.00000 -0.01999 -0.02006 -3.07134 D77 -0.35154 -0.00019 0.00000 -0.00642 -0.00631 -0.35784 D78 0.05917 0.00006 0.00000 -0.06362 -0.06331 -0.00415 D79 1.88353 -0.00041 0.00000 -0.05547 -0.05529 1.82824 D80 -1.76828 -0.00006 0.00000 -0.04194 -0.04145 -1.80973 D81 -1.80866 0.00056 0.00000 -0.00737 -0.00728 -1.81594 D82 0.01570 0.00008 0.00000 0.00078 0.00074 0.01644 D83 2.64708 0.00044 0.00000 0.01431 0.01458 2.66166 D84 1.81661 0.00002 0.00000 -0.02796 -0.02799 1.78862 D85 -2.64221 -0.00045 0.00000 -0.01981 -0.01997 -2.66218 D86 -0.01084 -0.00009 0.00000 -0.00627 -0.00613 -0.01696 Item Value Threshold Converged? Maximum Force 0.001676 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.194437 0.001800 NO RMS Displacement 0.048954 0.001200 NO Predicted change in Energy=-5.890895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232870 -1.812242 -0.789576 2 6 0 -2.279285 -2.685229 0.293343 3 6 0 -0.260950 -0.856074 0.197734 4 6 0 -1.191809 -0.872943 -0.837624 5 1 0 -2.826609 -2.009157 -1.678134 6 1 0 0.635548 -0.250583 0.085752 7 1 0 -2.975607 -3.520267 0.277306 8 6 0 -0.694798 -1.167467 1.613644 9 1 0 0.160157 -1.509500 2.206796 10 1 0 -1.013520 -0.223497 2.075310 11 6 0 -1.862499 -2.191770 1.665496 12 1 0 -1.624213 -3.037718 2.318890 13 1 0 -2.743079 -1.710452 2.110971 14 1 0 -0.985295 -0.343384 -1.763904 15 6 0 -0.641864 -4.257367 -1.472400 16 8 0 0.134202 -3.472127 -2.320122 17 6 0 1.047224 -2.718507 -1.551768 18 6 0 0.677019 -2.898949 -0.130902 19 6 0 -0.362674 -3.827256 -0.084936 20 1 0 1.394581 -2.693324 0.651551 21 1 0 -0.601169 -4.493079 0.733830 22 8 0 -1.386153 -5.106895 -1.893055 23 8 0 1.922328 -2.073407 -2.062910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391752 0.000000 3 C 2.403645 2.725550 0.000000 4 C 1.402996 2.397096 1.392391 0.000000 5 H 1.086663 2.154845 3.380989 2.161020 0.000000 6 H 3.381243 3.803530 1.087597 2.139905 4.265022 7 H 2.146450 1.087388 3.804421 3.381321 2.475763 8 C 2.925212 2.560741 1.513271 2.518428 4.011092 9 H 3.846620 3.315798 2.154212 3.391389 4.925760 10 H 3.495497 3.292065 2.119388 2.989775 4.534778 11 C 2.511692 1.516581 2.550170 2.907704 3.484640 12 H 3.396295 2.157826 3.334271 3.851858 4.298826 13 H 2.946837 2.114017 3.248292 3.435414 3.801778 14 H 2.159468 3.375043 2.153033 1.086773 2.484471 15 C 2.996028 2.875867 3.808312 3.487077 3.141638 16 O 3.271210 3.643394 3.652325 3.272898 3.364347 17 C 3.487301 3.804103 2.870669 2.988207 3.940271 18 C 3.175254 2.994226 2.271812 2.845466 3.932056 19 C 2.838033 2.262900 2.986332 3.159426 3.451774 20 H 4.001444 3.691296 2.514403 3.495833 4.869699 21 H 3.488567 2.505678 3.692012 3.990452 4.115826 22 O 3.576218 3.382674 4.868980 4.367843 3.423023 23 O 4.353764 4.855904 3.370329 3.555319 4.764933 6 7 8 9 10 6 H 0.000000 7 H 4.875241 0.000000 8 C 2.223724 3.538864 0.000000 9 H 2.511911 4.195132 1.095338 0.000000 10 H 2.584279 4.236898 1.098089 1.746028 0.000000 11 C 3.536105 2.220583 1.554159 2.202189 2.182387 12 H 4.226292 2.495434 2.204320 2.352019 2.890004 13 H 4.200934 2.586857 2.176608 2.911760 2.281158 14 H 2.461092 4.268544 3.488744 4.293990 3.841189 15 C 4.484857 3.008511 4.367373 4.661598 5.384838 16 O 4.051904 4.052142 4.633919 4.934123 5.584862 17 C 2.990251 4.491269 3.931946 4.046652 4.860806 18 C 2.657537 3.727512 2.814845 2.768131 3.857893 19 C 3.717281 2.655726 3.173320 3.301118 4.251746 20 H 2.619779 4.463456 2.760320 2.311716 3.731767 21 H 4.466346 2.606287 3.441298 3.413354 4.494322 22 O 5.620207 3.123174 5.319211 5.669313 6.303519 23 O 3.097619 5.617809 4.602947 4.653346 5.400578 11 12 13 14 15 11 C 0.000000 12 H 1.095141 0.000000 13 H 1.097969 1.748351 0.000000 14 H 3.993345 4.933241 4.469154 0.000000 15 C 3.950067 4.102003 4.872620 3.939821 0.000000 16 O 4.638025 4.980077 5.569275 3.369226 1.391946 17 C 4.369752 4.713859 5.366398 3.133265 2.286353 18 C 3.190032 3.363987 4.258590 3.458453 2.320424 19 C 2.826359 2.827230 3.869005 3.917136 1.479188 20 H 3.447929 3.465796 4.496240 4.125585 3.332343 21 H 2.784776 2.382668 3.771911 4.858621 2.219158 22 O 4.624732 4.698792 5.423034 4.782092 1.205245 23 O 5.314126 5.719093 6.270490 3.396565 3.419571 16 17 18 19 20 16 O 0.000000 17 C 1.411354 0.000000 18 C 2.327201 1.479348 0.000000 19 C 2.317123 2.317053 1.394571 0.000000 20 H 3.320531 2.230674 1.081393 2.217242 0.000000 21 H 3.302988 3.330204 2.218733 1.081932 2.688662 22 O 2.272957 3.426690 3.498127 2.440139 4.475805 23 O 2.284726 1.201344 2.442329 3.494224 2.833922 21 22 23 21 H 0.000000 22 O 2.809537 0.000000 23 O 4.477120 4.491876 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 0.930898 -0.706141 1.465902 2 6 0 1.303773 -1.368282 0.299923 3 6 0 1.318652 1.357224 0.295569 4 6 0 0.937352 0.696831 1.460576 5 1 0 0.422027 -1.242760 2.262097 6 1 0 1.166665 2.432126 0.229577 7 1 0 1.156812 -2.443103 0.225269 8 6 0 2.394046 0.770002 -0.592511 9 1 0 2.293761 1.151688 -1.614286 10 1 0 3.360490 1.146604 -0.232014 11 6 0 2.400413 -0.783974 -0.569550 12 1 0 2.347026 -1.199497 -1.581392 13 1 0 3.354975 -1.133225 -0.154375 14 1 0 0.435153 1.241667 2.255576 15 6 0 -1.517360 -1.134283 -0.207093 16 8 0 -2.071599 0.001112 0.377039 17 6 0 -1.500249 1.152006 -0.206847 18 6 0 -0.380596 0.699436 -1.061265 19 6 0 -0.383498 -0.695081 -1.049386 20 1 0 0.001248 1.338031 -1.845996 21 1 0 -0.017954 -1.350508 -1.828725 22 8 0 -1.951892 -2.238127 0.005808 23 8 0 -1.919109 2.253584 0.026197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226798 0.8474958 0.6464527 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1583386605 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= 8.24D-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= 0.999956 -0.008543 0.003716 0.001482 Ang= -1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683210225 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001050822 -0.000569053 0.000290590 2 6 0.000047074 -0.000137680 0.001282478 3 6 0.000940299 0.000957559 -0.001639198 4 6 -0.000136500 0.000508944 0.000717795 5 1 0.000009503 0.000024057 0.000052326 6 1 -0.000068088 0.000117760 0.000025121 7 1 -0.000131209 0.000056033 -0.000984586 8 6 0.001129220 -0.000018945 0.000210207 9 1 -0.000126965 0.000150714 0.000168111 10 1 -0.000258249 0.000050265 -0.000445783 11 6 -0.001482683 -0.000906912 0.000066571 12 1 0.000344521 0.000132818 0.000055818 13 1 -0.000324470 -0.000386285 0.000040618 14 1 0.000086754 0.000033429 0.000155534 15 6 -0.003743908 -0.003476600 -0.000681478 16 8 0.004415480 0.003920164 0.000082369 17 6 -0.001755410 -0.001676150 -0.001337255 18 6 -0.001751289 0.000055474 -0.001429439 19 6 -0.000487097 -0.001664849 0.001421235 20 1 0.000267121 0.000204150 -0.000261582 21 1 0.000369731 0.000554259 0.000608059 22 8 0.002621280 0.003174332 0.001524571 23 8 -0.001015935 -0.001103483 0.000077920 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415480 RMS 0.001298624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004388924 RMS 0.000617068 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03321 0.00009 0.00372 0.00808 0.00978 Eigenvalues --- 0.01074 0.01400 0.01518 0.01708 0.02122 Eigenvalues --- 0.02274 0.02513 0.02542 0.02948 0.03275 Eigenvalues --- 0.03361 0.03563 0.03778 0.03909 0.04056 Eigenvalues --- 0.04184 0.04300 0.04559 0.04947 0.05630 Eigenvalues --- 0.05780 0.05943 0.06661 0.06836 0.07352 Eigenvalues --- 0.08278 0.08652 0.09747 0.10465 0.11973 Eigenvalues --- 0.12175 0.12751 0.14929 0.16458 0.17077 Eigenvalues --- 0.19382 0.21290 0.21846 0.22824 0.23784 Eigenvalues --- 0.24519 0.25987 0.38434 0.38773 0.38963 Eigenvalues --- 0.39176 0.39218 0.39248 0.39361 0.39444 Eigenvalues --- 0.39515 0.39629 0.45204 0.49019 0.50713 Eigenvalues --- 0.60147 0.62718 0.65616 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D85 D74 1 0.57519 0.56785 0.14695 -0.14287 0.13987 D5 D32 D83 D37 D69 1 -0.13286 0.13237 0.12662 -0.12551 -0.12499 RFO step: Lambda0=2.018889389D-07 Lambda=-6.87375674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06769912 RMS(Int)= 0.00191926 Iteration 2 RMS(Cart)= 0.00275207 RMS(Int)= 0.00048332 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00048331 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 -0.00005 0.00000 0.00118 0.00111 2.63114 R2 2.65128 0.00022 0.00000 0.00017 0.00019 2.65146 R3 2.05350 -0.00005 0.00000 -0.00007 -0.00007 2.05343 R4 2.05486 0.00005 0.00000 0.00053 0.00053 2.05539 R5 2.86592 -0.00043 0.00000 -0.00410 -0.00391 2.86201 R6 4.27626 -0.00059 0.00000 -0.07565 -0.07592 4.20035 R7 2.63124 -0.00093 0.00000 -0.00593 -0.00584 2.62540 R8 2.05526 0.00001 0.00000 -0.00050 -0.00050 2.05476 R9 2.85967 0.00067 0.00000 0.00085 0.00110 2.86076 R10 4.29310 0.00008 0.00000 0.07070 0.07062 4.36373 R11 2.05370 -0.00010 0.00000 0.00008 0.00008 2.05379 R12 2.06989 -0.00006 0.00000 -0.00087 -0.00087 2.06902 R13 2.07509 -0.00007 0.00000 0.00028 0.00028 2.07537 R14 2.93694 0.00155 0.00000 0.01540 0.01596 2.95289 R15 2.06952 0.00000 0.00000 0.00081 0.00081 2.07032 R16 2.07486 0.00011 0.00000 -0.00024 -0.00024 2.07462 R17 2.63040 0.00236 0.00000 0.04093 0.04111 2.67150 R18 2.79526 0.00022 0.00000 0.00811 0.00802 2.80328 R19 2.27758 -0.00439 0.00000 -0.01743 -0.01743 2.26016 R20 2.66707 -0.00419 0.00000 -0.05238 -0.05220 2.61488 R21 2.79556 -0.00022 0.00000 -0.00465 -0.00469 2.79087 R22 2.27021 -0.00137 0.00000 0.00479 0.00479 2.27500 R23 2.63536 -0.00015 0.00000 -0.00067 -0.00148 2.63387 R24 2.04354 0.00003 0.00000 0.00003 0.00003 2.04356 R25 2.04455 0.00004 0.00000 0.00032 0.00032 2.04488 A1 2.06161 0.00068 0.00000 0.00678 0.00647 2.06808 A2 2.09943 -0.00029 0.00000 -0.00392 -0.00380 2.09564 A3 2.09295 -0.00037 0.00000 -0.00405 -0.00392 2.08904 A4 2.08469 -0.00016 0.00000 -0.00961 -0.00971 2.07498 A5 2.08373 -0.00013 0.00000 0.01102 0.01063 2.09436 A6 1.72971 -0.00037 0.00000 -0.00822 -0.00812 1.72158 A7 2.02550 0.00033 0.00000 0.00017 0.00073 2.02623 A8 1.72374 -0.00007 0.00000 -0.00209 -0.00163 1.72211 A9 1.65358 0.00039 0.00000 0.00756 0.00674 1.66032 A10 2.07288 0.00013 0.00000 0.00301 0.00291 2.07578 A11 2.09623 -0.00035 0.00000 -0.01187 -0.01229 2.08394 A12 1.72901 -0.00016 0.00000 -0.00541 -0.00552 1.72349 A13 2.03445 0.00021 0.00000 0.00795 0.00853 2.04298 A14 1.71671 0.00037 0.00000 0.01691 0.01733 1.73405 A15 1.63953 -0.00016 0.00000 -0.00910 -0.00978 1.62976 A16 2.06999 -0.00007 0.00000 0.00091 0.00076 2.07075 A17 2.09027 0.00016 0.00000 -0.00326 -0.00327 2.08700 A18 2.09535 -0.00014 0.00000 0.00030 0.00038 2.09573 A19 1.92534 0.00013 0.00000 0.00359 0.00400 1.92934 A20 1.87517 -0.00041 0.00000 -0.00654 -0.00604 1.86913 A21 1.96302 0.00035 0.00000 0.00388 0.00244 1.96546 A22 1.84140 0.00013 0.00000 0.00384 0.00362 1.84503 A23 1.94183 -0.00023 0.00000 -0.00476 -0.00437 1.93746 A24 1.91183 -0.00001 0.00000 -0.00013 0.00033 1.91216 A25 1.97223 -0.00054 0.00000 -0.00173 -0.00319 1.96904 A26 1.92652 0.00037 0.00000 0.00091 0.00146 1.92798 A27 1.86431 -0.00007 0.00000 0.00205 0.00240 1.86671 A28 1.94500 -0.00005 0.00000 -0.00440 -0.00417 1.94083 A29 1.90413 0.00043 0.00000 0.00666 0.00730 1.91143 A30 1.84529 -0.00011 0.00000 -0.00317 -0.00338 1.84191 A31 1.87757 -0.00011 0.00000 -0.00670 -0.00710 1.87047 A32 2.12866 0.00006 0.00000 -0.00270 -0.00250 2.12616 A33 2.27692 0.00005 0.00000 0.00943 0.00963 2.28655 A34 1.90747 -0.00024 0.00000 0.00071 0.00075 1.90822 A35 1.87116 0.00100 0.00000 0.01050 0.01013 1.88129 A36 2.12508 -0.00115 0.00000 -0.00251 -0.00233 2.12275 A37 2.28689 0.00014 0.00000 -0.00799 -0.00780 2.27909 A38 1.70377 -0.00018 0.00000 -0.03195 -0.03114 1.67263 A39 1.86085 0.00030 0.00000 -0.00010 -0.00176 1.85908 A40 1.56910 -0.00003 0.00000 0.01215 0.01288 1.58199 A41 1.87488 0.00033 0.00000 0.00799 0.00822 1.88310 A42 2.10100 -0.00031 0.00000 -0.00071 -0.00071 2.10029 A43 2.21108 -0.00008 0.00000 -0.00002 -0.00033 2.21075 A44 1.71498 0.00015 0.00000 0.02833 0.02942 1.74440 A45 1.87655 0.00006 0.00000 0.00422 0.00236 1.87891 A46 1.56817 -0.00014 0.00000 -0.01624 -0.01560 1.55257 A47 1.87901 -0.00098 0.00000 -0.01107 -0.01090 1.86811 A48 2.08207 0.00078 0.00000 0.00509 0.00509 2.08715 A49 2.21296 0.00024 0.00000 0.00033 0.00019 2.21315 D1 -2.97256 0.00024 0.00000 -0.01244 -0.01248 -2.98503 D2 0.62746 0.00007 0.00000 -0.01629 -0.01664 0.61082 D3 -1.13082 -0.00013 0.00000 -0.02322 -0.02250 -1.15331 D4 -0.08835 0.00029 0.00000 -0.01818 -0.01834 -0.10669 D5 -2.77152 0.00011 0.00000 -0.02203 -0.02251 -2.79403 D6 1.75339 -0.00008 0.00000 -0.02896 -0.02837 1.72503 D7 -0.00332 0.00029 0.00000 -0.01630 -0.01636 -0.01968 D8 2.88837 0.00004 0.00000 -0.02538 -0.02557 2.86280 D9 -2.88852 0.00024 0.00000 -0.01059 -0.01052 -2.89904 D10 0.00318 -0.00002 0.00000 -0.01967 -0.01974 -0.01656 D11 -0.61263 0.00012 0.00000 0.07875 0.07859 -0.53405 D12 -2.80379 0.00030 0.00000 0.08518 0.08538 -2.71841 D13 1.48134 0.00028 0.00000 0.08734 0.08732 1.56867 D14 2.97230 0.00007 0.00000 0.07766 0.07731 3.04961 D15 0.78114 0.00025 0.00000 0.08409 0.08410 0.86524 D16 -1.21691 0.00023 0.00000 0.08625 0.08604 -1.13087 D17 1.18919 -0.00011 0.00000 0.07607 0.07550 1.26469 D18 -1.00197 0.00007 0.00000 0.08250 0.08229 -0.91968 D19 -3.00002 0.00005 0.00000 0.08465 0.08424 -2.91578 D20 -0.95564 0.00045 0.00000 0.07924 0.07917 -0.87648 D21 0.99123 -0.00054 0.00000 0.07965 0.07988 1.07110 D22 -3.04317 -0.00033 0.00000 0.07452 0.07444 -2.96872 D23 1.17190 0.00016 0.00000 0.06623 0.06629 1.23819 D24 3.11877 -0.00083 0.00000 0.06664 0.06700 -3.09741 D25 -0.91562 -0.00062 0.00000 0.06150 0.06157 -0.85406 D26 -3.06396 0.00057 0.00000 0.06768 0.06822 -2.99574 D27 -1.11709 -0.00042 0.00000 0.06808 0.06893 -1.04816 D28 1.13170 -0.00021 0.00000 0.06295 0.06349 1.19520 D29 2.96404 -0.00010 0.00000 -0.00535 -0.00556 2.95848 D30 0.07309 0.00012 0.00000 0.00428 0.00423 0.07732 D31 -0.60976 -0.00009 0.00000 -0.00571 -0.00561 -0.61537 D32 2.78248 0.00012 0.00000 0.00392 0.00419 2.78667 D33 1.13481 -0.00047 0.00000 -0.02296 -0.02360 1.11121 D34 -1.75614 -0.00026 0.00000 -0.01333 -0.01381 -1.76994 D35 2.73942 0.00004 0.00000 0.06495 0.06470 2.80412 D36 -1.54495 0.00004 0.00000 0.06774 0.06770 -1.47726 D37 0.56026 -0.00002 0.00000 0.06559 0.06556 0.62582 D38 -0.82520 0.00003 0.00000 0.06355 0.06343 -0.76177 D39 1.17362 0.00003 0.00000 0.06634 0.06643 1.24005 D40 -3.00436 -0.00003 0.00000 0.06419 0.06430 -2.94006 D41 0.94427 0.00040 0.00000 0.07927 0.07936 1.02363 D42 2.94309 0.00040 0.00000 0.08206 0.08236 3.02545 D43 -1.23489 0.00034 0.00000 0.07991 0.08023 -1.15466 D44 0.95382 0.00040 0.00000 0.07962 0.07945 1.03328 D45 -0.98008 0.00003 0.00000 0.08288 0.08237 -0.89771 D46 3.05979 0.00006 0.00000 0.07830 0.07820 3.13799 D47 -1.15917 0.00021 0.00000 0.07327 0.07312 -1.08605 D48 -3.09307 -0.00016 0.00000 0.07653 0.07604 -3.01704 D49 0.94680 -0.00013 0.00000 0.07196 0.07186 1.01866 D50 3.07160 -0.00003 0.00000 0.06437 0.06376 3.13536 D51 1.13771 -0.00040 0.00000 0.06763 0.06667 1.20438 D52 -1.10561 -0.00037 0.00000 0.06305 0.06250 -1.04312 D53 0.03171 0.00014 0.00000 -0.09423 -0.09432 -0.06261 D54 2.21288 0.00017 0.00000 -0.09784 -0.09812 2.11476 D55 -2.03928 0.00027 0.00000 -0.10020 -0.10024 -2.13952 D56 -2.13838 -0.00013 0.00000 -0.09823 -0.09808 -2.23646 D57 0.04279 -0.00009 0.00000 -0.10184 -0.10188 -0.05909 D58 2.07382 0.00000 0.00000 -0.10420 -0.10400 1.96982 D59 2.11569 -0.00016 0.00000 -0.10005 -0.10014 2.01555 D60 -1.98632 -0.00012 0.00000 -0.10367 -0.10394 -2.09026 D61 0.04470 -0.00002 0.00000 -0.10602 -0.10606 -0.06136 D62 0.16359 -0.00005 0.00000 -0.01327 -0.01382 0.14977 D63 -2.98531 0.00009 0.00000 -0.00954 -0.01034 -2.99565 D64 1.83453 0.00018 0.00000 0.03992 0.03838 1.87291 D65 -0.11037 0.00033 0.00000 0.02714 0.02727 -0.08309 D66 -2.79937 0.00025 0.00000 0.03828 0.03826 -2.76111 D67 -1.29892 0.00002 0.00000 0.03585 0.03455 -1.26437 D68 3.03937 0.00017 0.00000 0.02307 0.02344 3.06281 D69 0.35037 0.00009 0.00000 0.03421 0.03443 0.38479 D70 -0.15337 -0.00013 0.00000 -0.00337 -0.00287 -0.15624 D71 2.99823 -0.00006 0.00000 -0.00320 -0.00249 2.99574 D72 -1.84086 0.00003 0.00000 0.03093 0.03233 -1.80853 D73 0.08154 0.00038 0.00000 0.02063 0.02055 0.10208 D74 2.79503 0.00023 0.00000 0.03592 0.03593 2.83096 D75 1.28946 -0.00005 0.00000 0.03080 0.03196 1.32142 D76 -3.07134 0.00029 0.00000 0.02050 0.02018 -3.05115 D77 -0.35784 0.00015 0.00000 0.03579 0.03556 -0.32228 D78 -0.00415 -0.00001 0.00000 -0.08819 -0.08839 -0.09254 D79 1.82824 -0.00022 0.00000 -0.05906 -0.05878 1.76945 D80 -1.80973 0.00001 0.00000 -0.07006 -0.06951 -1.87924 D81 -1.81594 -0.00006 0.00000 -0.05556 -0.05608 -1.87202 D82 0.01644 -0.00027 0.00000 -0.02642 -0.02646 -0.01003 D83 2.66166 -0.00004 0.00000 -0.03742 -0.03719 2.62447 D84 1.78862 0.00016 0.00000 -0.07208 -0.07281 1.71581 D85 -2.66218 -0.00006 0.00000 -0.04295 -0.04320 -2.70538 D86 -0.01696 0.00018 0.00000 -0.05395 -0.05392 -0.07089 Item Value Threshold Converged? Maximum Force 0.004389 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.269693 0.001800 NO RMS Displacement 0.067642 0.001200 NO Predicted change in Energy=-4.657628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245032 -1.835100 -0.766868 2 6 0 -2.268740 -2.695649 0.327436 3 6 0 -0.266861 -0.841603 0.164573 4 6 0 -1.209624 -0.892284 -0.854636 5 1 0 -2.853461 -2.049363 -1.641317 6 1 0 0.627851 -0.239895 0.024111 7 1 0 -2.976134 -3.521847 0.330943 8 6 0 -0.698547 -1.111146 1.590314 9 1 0 0.165159 -1.372522 2.210361 10 1 0 -1.080637 -0.164920 1.996263 11 6 0 -1.808347 -2.207094 1.685044 12 1 0 -1.481497 -3.049429 2.304649 13 1 0 -2.689805 -1.793600 2.192305 14 1 0 -1.015268 -0.395555 -1.801557 15 6 0 -0.666502 -4.204295 -1.526489 16 8 0 0.197617 -3.413582 -2.318081 17 6 0 1.086542 -2.743333 -1.496318 18 6 0 0.649747 -2.944503 -0.099941 19 6 0 -0.415837 -3.842875 -0.109760 20 1 0 1.333533 -2.762613 0.717856 21 1 0 -0.684870 -4.538102 0.674606 22 8 0 -1.426354 -4.989021 -2.013624 23 8 0 2.015729 -2.122858 -1.944580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392339 0.000000 3 C 2.401620 2.733410 0.000000 4 C 1.403095 2.402321 1.389301 0.000000 5 H 1.086627 2.153038 3.377932 2.158681 0.000000 6 H 3.379908 3.809589 1.087332 2.138719 4.262319 7 H 2.141218 1.087668 3.814649 3.382419 2.464360 8 C 2.910676 2.563400 1.513851 2.507366 3.995917 9 H 3.858353 3.349617 2.157259 3.393355 4.940203 10 H 3.432231 3.255943 2.115471 2.945050 4.463858 11 C 2.518123 1.514513 2.559800 2.921844 3.490247 12 H 3.389955 2.157379 3.306019 3.835136 4.295703 13 H 2.992699 2.113936 3.299796 3.505304 3.845628 14 H 2.157589 3.375535 2.150520 1.086818 2.477845 15 C 2.946501 2.877536 3.785116 3.422833 3.072411 16 O 3.296119 3.687425 3.604773 3.237119 3.410012 17 C 3.529358 3.819198 2.864758 3.018363 4.003280 18 C 3.171011 2.960092 2.309184 2.870266 3.930596 19 C 2.794441 2.222727 3.017464 3.144984 3.391808 20 H 3.983819 3.623987 2.560794 3.526827 4.858534 21 H 3.437757 2.454344 3.754860 3.988224 4.032383 22 O 3.488818 3.383744 4.825976 4.263036 3.288895 23 O 4.429887 4.883321 3.361601 3.620109 4.879179 6 7 8 9 10 6 H 0.000000 7 H 4.884062 0.000000 8 C 2.229664 3.547520 0.000000 9 H 2.505318 4.244941 1.094880 0.000000 10 H 2.610352 4.199424 1.098240 1.748184 0.000000 11 C 3.544521 2.219435 1.562604 2.206171 2.190181 12 H 4.188518 2.520443 2.209123 2.352102 2.928512 13 H 4.256983 2.556070 2.189348 2.885905 2.297923 14 H 2.461124 4.262189 3.480973 4.294573 3.805378 15 C 4.449289 3.041412 4.391248 4.761790 5.375671 16 O 3.967777 4.135425 4.623837 4.967269 5.549892 17 C 2.964676 4.522201 3.921463 4.058021 4.852113 18 C 2.707540 3.696755 2.834794 2.836097 3.887722 19 C 3.753488 2.617708 3.229941 3.438482 4.290063 20 H 2.709867 4.393105 2.760050 2.350537 3.769688 21 H 4.541031 2.529974 3.547215 3.619666 4.585644 22 O 5.561144 3.170395 5.343780 5.783945 6.282568 23 O 3.057368 5.661614 4.570157 4.609897 5.380637 11 12 13 14 15 11 C 0.000000 12 H 1.095568 0.000000 13 H 1.097843 1.746349 0.000000 14 H 4.008370 4.911348 4.550773 0.000000 15 C 3.950515 4.083571 4.871821 3.834554 0.000000 16 O 4.637296 4.931700 5.595099 3.293384 1.413699 17 C 4.334628 4.597376 5.363649 3.165887 2.282210 18 C 3.126047 3.214851 4.210888 3.487823 2.314006 19 C 2.799319 2.755823 3.830139 3.886581 1.483434 20 H 3.333986 3.244160 4.393204 4.179387 3.334018 21 H 2.777910 2.346871 3.722293 4.837483 2.226338 22 O 4.643832 4.734188 5.431101 4.616697 1.196023 23 O 5.273028 5.580778 6.274096 3.491558 3.420752 16 17 18 19 20 16 O 0.000000 17 C 1.383733 0.000000 18 C 2.311839 1.476864 0.000000 19 C 2.331802 2.321353 1.393786 0.000000 20 H 3.306203 2.227991 1.081407 2.216351 0.000000 21 H 3.316549 3.327462 2.218261 1.082104 2.688528 22 O 2.282977 3.409600 3.486034 2.441207 4.476031 23 O 2.260753 1.203876 2.437971 3.498220 2.821923 21 22 23 21 H 0.000000 22 O 2.824837 0.000000 23 O 4.470657 4.479687 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 0.944841 -0.810606 1.403087 2 6 0 1.333515 -1.375810 0.191442 3 6 0 1.285014 1.348569 0.408088 4 6 0 0.908941 0.588081 1.508262 5 1 0 0.448648 -1.419748 2.153750 6 1 0 1.097804 2.419596 0.420143 7 1 0 1.223626 -2.449023 0.053019 8 6 0 2.397237 0.854078 -0.492014 9 1 0 2.351982 1.350500 -1.466837 10 1 0 3.345276 1.173858 -0.039142 11 6 0 2.392881 -0.700094 -0.654074 12 1 0 2.285287 -0.988510 -1.705506 13 1 0 3.362579 -1.104749 -0.335956 14 1 0 0.371472 1.050474 2.331968 15 6 0 -1.507212 -1.133920 -0.198403 16 8 0 -2.070202 0.031171 0.370941 17 6 0 -1.503505 1.148211 -0.217101 18 6 0 -0.376247 0.693654 -1.056026 19 6 0 -0.377395 -0.700131 -1.056260 20 1 0 0.028661 1.339221 -1.823315 21 1 0 -0.029322 -1.348553 -1.849572 22 8 0 -1.938727 -2.223762 0.039315 23 8 0 -1.925375 2.255683 -0.005325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253917 0.8502461 0.6483147 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.0395877963 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= 8.31D-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= 0.999855 -0.016659 0.001006 -0.003236 Ang= -1.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682808986 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683816 0.001374042 0.000097917 2 6 -0.000299820 -0.000688206 -0.000622645 3 6 -0.000742904 -0.000145312 0.000621665 4 6 0.000735587 -0.000733633 -0.001150281 5 1 -0.000362484 0.000061330 0.000270883 6 1 0.000342712 -0.000436593 0.000372758 7 1 -0.000053314 -0.000045899 -0.000491275 8 6 -0.000835043 -0.001871587 0.000406697 9 1 -0.000090962 0.000047035 0.000156792 10 1 -0.000443051 -0.000190171 -0.000030182 11 6 0.000957386 0.002200725 0.000365858 12 1 0.000092657 0.000033370 -0.000140112 13 1 0.000286979 0.000524542 0.000115146 14 1 -0.000225923 0.000361578 0.000173829 15 6 0.007886368 0.006075990 0.000911211 16 8 -0.009662222 -0.007600309 -0.001369425 17 6 0.004743968 0.004335508 0.002741944 18 6 0.000697274 0.000483162 0.001079400 19 6 0.000651805 -0.000181577 -0.001285330 20 1 0.000077552 0.000205647 -0.000140922 21 1 0.000468635 0.000058597 0.000128532 22 8 -0.004103076 -0.003960220 -0.003051647 23 8 0.000561693 0.000091982 0.000839187 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662222 RMS 0.002308281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008024282 RMS 0.001013484 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03293 -0.00863 0.00129 0.00834 0.01003 Eigenvalues --- 0.01161 0.01395 0.01499 0.01705 0.02132 Eigenvalues --- 0.02307 0.02525 0.02545 0.02939 0.03265 Eigenvalues --- 0.03359 0.03676 0.03797 0.03916 0.04061 Eigenvalues --- 0.04223 0.04287 0.04616 0.04925 0.05630 Eigenvalues --- 0.05880 0.05958 0.06615 0.06848 0.07361 Eigenvalues --- 0.08615 0.09194 0.10028 0.10598 0.11973 Eigenvalues --- 0.12153 0.12752 0.14976 0.16480 0.17019 Eigenvalues --- 0.19984 0.21319 0.21632 0.22805 0.23665 Eigenvalues --- 0.24725 0.25987 0.38434 0.38773 0.38963 Eigenvalues --- 0.39175 0.39218 0.39247 0.39359 0.39443 Eigenvalues --- 0.39515 0.39629 0.45152 0.49001 0.50663 Eigenvalues --- 0.60210 0.62834 0.65693 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D85 D74 1 0.57034 0.56731 0.14236 -0.13949 0.13656 D5 D32 D69 D83 D37 1 -0.13407 0.13283 -0.13149 0.13114 -0.12936 RFO step: Lambda0=2.780960178D-06 Lambda=-8.72801750D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.836 Iteration 1 RMS(Cart)= 0.06005438 RMS(Int)= 0.00172971 Iteration 2 RMS(Cart)= 0.00241581 RMS(Int)= 0.00064090 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00064090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63114 0.00030 0.00000 0.01028 0.01063 2.64177 R2 2.65146 -0.00008 0.00000 -0.00321 -0.00290 2.64857 R3 2.05343 -0.00003 0.00000 -0.00044 -0.00044 2.05298 R4 2.05539 0.00007 0.00000 0.00072 0.00072 2.05611 R5 2.86201 0.00088 0.00000 0.01141 0.01132 2.87333 R6 4.20035 0.00131 0.00000 -0.10507 -0.10536 4.09499 R7 2.62540 0.00057 0.00000 -0.01243 -0.01248 2.61292 R8 2.05476 -0.00001 0.00000 0.00012 0.00012 2.05488 R9 2.86076 0.00006 0.00000 0.00342 0.00385 2.86461 R10 4.36373 -0.00016 0.00000 0.14232 0.14210 4.50582 R11 2.05379 -0.00003 0.00000 -0.00005 -0.00005 2.05374 R12 2.06902 0.00000 0.00000 -0.00051 -0.00051 2.06851 R13 2.07537 -0.00002 0.00000 -0.00058 -0.00058 2.07479 R14 2.95289 -0.00251 0.00000 -0.00565 -0.00521 2.94768 R15 2.07032 -0.00008 0.00000 -0.00008 -0.00008 2.07024 R16 2.07462 0.00002 0.00000 -0.00050 -0.00050 2.07413 R17 2.67150 -0.00550 0.00000 -0.12224 -0.12257 2.54893 R18 2.80328 0.00005 0.00000 0.01762 0.01774 2.82102 R19 2.26016 0.00645 0.00000 0.03102 0.03102 2.29118 R20 2.61488 0.00802 0.00000 0.13012 0.12971 2.74459 R21 2.79087 0.00003 0.00000 -0.02036 -0.02020 2.77067 R22 2.27500 0.00017 0.00000 -0.01916 -0.01916 2.25584 R23 2.63387 0.00036 0.00000 0.00696 0.00675 2.64063 R24 2.04356 -0.00002 0.00000 -0.00150 -0.00150 2.04206 R25 2.04488 -0.00006 0.00000 0.00147 0.00147 2.04635 A1 2.06808 -0.00043 0.00000 0.00740 0.00762 2.07570 A2 2.09564 -0.00002 0.00000 -0.00678 -0.00700 2.08864 A3 2.08904 0.00043 0.00000 0.00563 0.00524 2.09428 A4 2.07498 -0.00004 0.00000 -0.01506 -0.01537 2.05960 A5 2.09436 -0.00031 0.00000 -0.01088 -0.01115 2.08321 A6 1.72158 0.00052 0.00000 0.01057 0.01061 1.73220 A7 2.02623 0.00021 0.00000 0.00949 0.00936 2.03559 A8 1.72211 0.00002 0.00000 0.00670 0.00740 1.72951 A9 1.66032 -0.00025 0.00000 0.02054 0.01970 1.68002 A10 2.07578 -0.00003 0.00000 -0.00197 -0.00241 2.07338 A11 2.08394 0.00010 0.00000 0.01558 0.01488 2.09882 A12 1.72349 0.00037 0.00000 0.00616 0.00583 1.72933 A13 2.04298 -0.00007 0.00000 0.00291 0.00321 2.04619 A14 1.73405 -0.00038 0.00000 0.03206 0.03255 1.76660 A15 1.62976 0.00003 0.00000 -0.07783 -0.07784 1.55192 A16 2.07075 -0.00006 0.00000 0.00199 0.00190 2.07265 A17 2.08700 0.00008 0.00000 0.00212 0.00206 2.08906 A18 2.09573 0.00008 0.00000 -0.00010 -0.00017 2.09556 A19 1.92934 0.00009 0.00000 -0.02249 -0.02276 1.90658 A20 1.86913 0.00016 0.00000 0.02523 0.02502 1.89415 A21 1.96546 0.00000 0.00000 0.00167 0.00164 1.96710 A22 1.84503 0.00006 0.00000 0.00678 0.00710 1.85212 A23 1.93746 0.00003 0.00000 -0.01831 -0.01894 1.91852 A24 1.91216 -0.00034 0.00000 0.00953 0.00948 1.92164 A25 1.96904 0.00052 0.00000 0.00614 0.00591 1.97495 A26 1.92798 -0.00020 0.00000 0.00660 0.00670 1.93468 A27 1.86671 0.00016 0.00000 -0.00616 -0.00608 1.86062 A28 1.94083 -0.00028 0.00000 -0.01062 -0.01079 1.93003 A29 1.91143 -0.00040 0.00000 0.00070 0.00102 1.91245 A30 1.84191 0.00019 0.00000 0.00328 0.00324 1.84515 A31 1.87047 0.00110 0.00000 0.03390 0.03377 1.90423 A32 2.12616 -0.00106 0.00000 0.00398 0.00398 2.13014 A33 2.28655 -0.00004 0.00000 -0.03794 -0.03791 2.24864 A34 1.90822 -0.00010 0.00000 -0.00686 -0.00728 1.90094 A35 1.88129 -0.00155 0.00000 -0.02639 -0.02645 1.85484 A36 2.12275 0.00186 0.00000 -0.00587 -0.00585 2.11690 A37 2.27909 -0.00032 0.00000 0.03233 0.03235 2.31144 A38 1.67263 0.00036 0.00000 -0.04677 -0.04506 1.62757 A39 1.85908 0.00009 0.00000 -0.01077 -0.01364 1.84545 A40 1.58199 -0.00027 0.00000 0.02521 0.02606 1.60805 A41 1.88310 -0.00050 0.00000 0.00578 0.00571 1.88881 A42 2.10029 0.00027 0.00000 0.00523 0.00497 2.10526 A43 2.21075 0.00019 0.00000 0.00069 0.00076 2.21151 A44 1.74440 -0.00019 0.00000 0.03999 0.04024 1.78464 A45 1.87891 -0.00044 0.00000 0.00168 -0.00056 1.87835 A46 1.55257 0.00045 0.00000 0.03299 0.03468 1.58726 A47 1.86811 0.00104 0.00000 -0.01001 -0.00946 1.85865 A48 2.08715 -0.00052 0.00000 -0.00445 -0.00680 2.08035 A49 2.21315 -0.00051 0.00000 -0.02265 -0.02371 2.18944 D1 -2.98503 -0.00003 0.00000 -0.04373 -0.04309 -3.02812 D2 0.61082 0.00025 0.00000 -0.00597 -0.00599 0.60483 D3 -1.15331 0.00030 0.00000 -0.03393 -0.03273 -1.18605 D4 -0.10669 -0.00003 0.00000 -0.01633 -0.01608 -0.12277 D5 -2.79403 0.00024 0.00000 0.02143 0.02102 -2.77300 D6 1.72503 0.00029 0.00000 -0.00654 -0.00572 1.71930 D7 -0.01968 -0.00034 0.00000 -0.00940 -0.00906 -0.02875 D8 2.86280 0.00005 0.00000 0.00772 0.00765 2.87045 D9 -2.89904 -0.00026 0.00000 -0.03478 -0.03427 -2.93332 D10 -0.01656 0.00013 0.00000 -0.01766 -0.01756 -0.03412 D11 -0.53405 -0.00041 0.00000 -0.00810 -0.00823 -0.54228 D12 -2.71841 -0.00028 0.00000 -0.00383 -0.00365 -2.72207 D13 1.56867 -0.00049 0.00000 -0.00765 -0.00750 1.56117 D14 3.04961 -0.00009 0.00000 0.03463 0.03449 3.08409 D15 0.86524 0.00005 0.00000 0.03890 0.03906 0.90430 D16 -1.13087 -0.00017 0.00000 0.03508 0.03522 -1.09565 D17 1.26469 -0.00003 0.00000 0.01448 0.01359 1.27828 D18 -0.91968 0.00011 0.00000 0.01875 0.01817 -0.90151 D19 -2.91578 -0.00010 0.00000 0.01493 0.01433 -2.90146 D20 -0.87648 -0.00083 0.00000 0.08297 0.08323 -0.79325 D21 1.07110 0.00009 0.00000 0.08900 0.08954 1.16065 D22 -2.96872 -0.00038 0.00000 0.07799 0.07784 -2.89088 D23 1.23819 -0.00073 0.00000 0.07187 0.07207 1.31026 D24 -3.09741 0.00020 0.00000 0.07790 0.07838 -3.01903 D25 -0.85406 -0.00027 0.00000 0.06689 0.06668 -0.78738 D26 -2.99574 -0.00056 0.00000 0.08731 0.08768 -2.90806 D27 -1.04816 0.00037 0.00000 0.09333 0.09400 -0.95416 D28 1.19520 -0.00010 0.00000 0.08233 0.08229 1.27749 D29 2.95848 0.00013 0.00000 -0.01151 -0.01193 2.94654 D30 0.07732 -0.00027 0.00000 -0.02906 -0.02905 0.04827 D31 -0.61537 0.00009 0.00000 0.03116 0.03111 -0.58426 D32 2.78667 -0.00031 0.00000 0.01361 0.01399 2.80065 D33 1.11121 0.00036 0.00000 -0.05271 -0.05350 1.05771 D34 -1.76994 -0.00004 0.00000 -0.07025 -0.07062 -1.84056 D35 2.80412 0.00015 0.00000 -0.08443 -0.08471 2.71941 D36 -1.47726 0.00036 0.00000 -0.07391 -0.07447 -1.55172 D37 0.62582 0.00004 0.00000 -0.04433 -0.04442 0.58140 D38 -0.76177 0.00012 0.00000 -0.04381 -0.04375 -0.80551 D39 1.24005 0.00033 0.00000 -0.03330 -0.03350 1.20654 D40 -2.94006 0.00001 0.00000 -0.00371 -0.00345 -2.94352 D41 1.02363 -0.00031 0.00000 -0.04858 -0.04765 0.97598 D42 3.02545 -0.00010 0.00000 -0.03807 -0.03741 2.98803 D43 -1.15466 -0.00042 0.00000 -0.00848 -0.00736 -1.16203 D44 1.03328 -0.00054 0.00000 0.09234 0.09283 1.12610 D45 -0.89771 -0.00014 0.00000 0.10518 0.10461 -0.79309 D46 3.13799 -0.00027 0.00000 0.09734 0.09721 -3.04799 D47 -1.08605 -0.00050 0.00000 0.08364 0.08392 -1.00213 D48 -3.01704 -0.00011 0.00000 0.09647 0.09570 -2.92133 D49 1.01866 -0.00023 0.00000 0.08864 0.08830 1.10696 D50 3.13536 -0.00037 0.00000 0.09269 0.09358 -3.05424 D51 1.20438 0.00002 0.00000 0.10552 0.10537 1.30975 D52 -1.04312 -0.00010 0.00000 0.09768 0.09797 -0.94515 D53 -0.06261 0.00014 0.00000 0.03614 0.03620 -0.02642 D54 2.11476 0.00005 0.00000 0.04129 0.04113 2.15589 D55 -2.13952 -0.00012 0.00000 0.03950 0.03939 -2.10013 D56 -2.23646 0.00000 0.00000 0.07865 0.07876 -2.15770 D57 -0.05909 -0.00009 0.00000 0.08381 0.08369 0.02460 D58 1.96982 -0.00026 0.00000 0.08201 0.08195 2.05177 D59 2.01555 0.00011 0.00000 0.07535 0.07560 2.09115 D60 -2.09026 0.00002 0.00000 0.08050 0.08053 -2.00973 D61 -0.06136 -0.00015 0.00000 0.07871 0.07879 0.01743 D62 0.14977 0.00009 0.00000 0.01809 0.01754 0.16730 D63 -2.99565 -0.00025 0.00000 0.00431 0.00293 -2.99272 D64 1.87291 -0.00051 0.00000 0.00483 0.00271 1.87561 D65 -0.08309 -0.00028 0.00000 -0.00994 -0.00988 -0.09297 D66 -2.76111 -0.00020 0.00000 0.06579 0.06544 -2.69566 D67 -1.26437 -0.00013 0.00000 0.02019 0.01845 -1.24592 D68 3.06281 0.00010 0.00000 0.00543 0.00587 3.06868 D69 0.38479 0.00018 0.00000 0.08116 0.08119 0.46599 D70 -0.15624 -0.00003 0.00000 -0.02101 -0.02045 -0.17669 D71 2.99574 -0.00031 0.00000 -0.02776 -0.02692 2.96882 D72 -1.80853 -0.00031 0.00000 0.04239 0.04405 -1.76448 D73 0.10208 -0.00019 0.00000 0.01440 0.01385 0.11594 D74 2.83096 -0.00025 0.00000 0.03998 0.03988 2.87084 D75 1.32142 0.00002 0.00000 0.04960 0.05116 1.37258 D76 -3.05115 0.00013 0.00000 0.02161 0.02097 -3.03019 D77 -0.32228 0.00008 0.00000 0.04719 0.04700 -0.27528 D78 -0.09254 0.00015 0.00000 -0.10465 -0.10377 -0.19631 D79 1.76945 0.00020 0.00000 -0.06307 -0.06262 1.70684 D80 -1.87924 0.00016 0.00000 -0.13921 -0.13777 -2.01701 D81 -1.87202 -0.00010 0.00000 -0.05044 -0.05054 -1.92256 D82 -0.01003 -0.00005 0.00000 -0.00886 -0.00938 -0.01940 D83 2.62447 -0.00009 0.00000 -0.08500 -0.08454 2.53993 D84 1.71581 -0.00005 0.00000 -0.07961 -0.07999 1.63582 D85 -2.70538 0.00000 0.00000 -0.03802 -0.03884 -2.74422 D86 -0.07089 -0.00004 0.00000 -0.11417 -0.11399 -0.18488 Item Value Threshold Converged? Maximum Force 0.008024 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.258451 0.001800 NO RMS Displacement 0.060663 0.001200 NO Predicted change in Energy=-2.724153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263160 -1.858746 -0.762503 2 6 0 -2.247533 -2.718503 0.339710 3 6 0 -0.306680 -0.792579 0.118508 4 6 0 -1.258905 -0.888096 -0.879488 5 1 0 -2.901295 -2.085099 -1.612089 6 1 0 0.571357 -0.174396 -0.052737 7 1 0 -2.967631 -3.533863 0.361923 8 6 0 -0.677223 -1.087802 1.558459 9 1 0 0.221699 -1.382764 2.109010 10 1 0 -1.029605 -0.158751 2.025517 11 6 0 -1.765933 -2.197720 1.684617 12 1 0 -1.407550 -3.018863 2.315063 13 1 0 -2.647233 -1.791758 2.197634 14 1 0 -1.102055 -0.387734 -1.831410 15 6 0 -0.648251 -4.154500 -1.577980 16 8 0 0.207153 -3.401976 -2.300028 17 6 0 1.140671 -2.752437 -1.396680 18 6 0 0.627765 -2.980330 -0.042186 19 6 0 -0.460946 -3.852071 -0.128164 20 1 0 1.258780 -2.817993 0.819900 21 1 0 -0.723555 -4.603194 0.606332 22 8 0 -1.431423 -4.918587 -2.100304 23 8 0 2.100216 -2.173428 -1.807814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397962 0.000000 3 C 2.395977 2.743177 0.000000 4 C 1.401562 2.411268 1.382697 0.000000 5 H 1.086391 2.153630 3.376032 2.160315 0.000000 6 H 3.372728 3.817412 1.087394 2.131372 4.259304 7 H 2.136967 1.088047 3.828125 3.385399 2.449498 8 C 2.914862 2.571072 1.515888 2.514323 3.999184 9 H 3.827098 3.318393 2.142336 3.371647 4.908456 10 H 3.490659 3.298125 2.135660 3.003926 4.521749 11 C 2.520027 1.520503 2.560573 2.923495 3.488552 12 H 3.398434 2.167443 3.315586 3.842840 4.304150 13 H 2.985701 2.114355 3.286230 3.494672 3.829436 14 H 2.157453 3.385020 2.144458 1.086793 2.483226 15 C 2.922914 2.880509 3.781171 3.395613 3.059378 16 O 3.293629 3.668901 3.594758 3.238341 3.445268 17 C 3.575882 3.807378 2.869087 3.082405 4.102344 18 C 3.183435 2.912342 2.384379 2.939054 3.964883 19 C 2.761106 2.166974 3.073294 3.160122 3.358500 20 H 3.978470 3.540440 2.654227 3.598772 4.874210 21 H 3.431630 2.438372 3.864265 4.036857 4.000593 22 O 3.441530 3.385273 4.817895 4.214856 3.229169 23 O 4.497861 4.879743 3.377959 3.714507 5.006118 6 7 8 9 10 6 H 0.000000 7 H 4.897183 0.000000 8 C 2.233655 3.558213 0.000000 9 H 2.501112 4.225088 1.094610 0.000000 10 H 2.623445 4.232596 1.097930 1.752410 0.000000 11 C 3.546147 2.231339 1.559847 2.189736 2.194490 12 H 4.196849 2.552221 2.198824 2.318131 2.899470 13 H 4.247276 2.550963 2.187473 2.899294 2.305007 14 H 2.451428 4.264881 3.487375 4.274262 3.864397 15 C 4.433400 3.086737 4.386654 4.693957 5.394130 16 O 3.949713 4.145194 4.585351 4.849437 5.546027 17 C 2.962532 4.536679 3.848194 3.874323 4.811314 18 C 2.806520 3.660133 2.801200 2.710120 3.870862 19 C 3.820554 2.573891 3.245406 3.401240 4.313042 20 H 2.867517 4.311005 2.699471 2.190257 3.709689 21 H 4.661054 2.497816 3.642345 3.677325 4.675557 22 O 5.541752 3.215581 5.350728 5.740487 6.311886 23 O 3.068197 5.678170 4.497171 4.415369 5.343138 11 12 13 14 15 11 C 0.000000 12 H 1.095526 0.000000 13 H 1.097580 1.748254 0.000000 14 H 4.009891 4.920305 4.537846 0.000000 15 C 3.965191 4.125772 4.881981 3.802458 0.000000 16 O 4.606592 4.904396 5.565005 3.319530 1.348837 17 C 4.272054 4.510150 5.309446 3.287952 2.280108 18 C 3.053541 3.114580 4.141872 3.593766 2.316367 19 C 2.779576 2.749482 3.799220 3.913272 1.492821 20 H 3.206456 3.063523 4.267112 4.302226 3.342581 21 H 2.834706 2.428521 3.759914 4.884255 2.231192 22 O 4.673397 4.806765 5.452295 4.550760 1.212440 23 O 5.210064 5.478804 6.223147 3.666579 3.395812 16 17 18 19 20 16 O 0.000000 17 C 1.452375 0.000000 18 C 2.335070 1.466173 0.000000 19 C 2.316448 2.320238 1.397360 0.000000 20 H 3.343786 2.220693 1.080613 2.219369 0.000000 21 H 3.279645 3.303438 2.209147 1.082882 2.676230 22 O 2.241636 3.435544 3.497563 2.443076 4.491913 23 O 2.309825 1.193737 2.436523 3.492652 2.833436 21 22 23 21 H 0.000000 22 O 2.815391 0.000000 23 O 4.439093 4.482625 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 0.946825 -0.931388 1.339710 2 6 0 1.304652 -1.402028 0.072920 3 6 0 1.309781 1.300022 0.546123 4 6 0 0.934132 0.450946 1.570724 5 1 0 0.477244 -1.605188 2.050860 6 1 0 1.127773 2.366404 0.656247 7 1 0 1.206108 -2.467784 -0.122784 8 6 0 2.376872 0.876921 -0.443938 9 1 0 2.242192 1.431169 -1.378198 10 1 0 3.356834 1.176933 -0.050087 11 6 0 2.360112 -0.656650 -0.728544 12 1 0 2.242799 -0.848114 -1.800811 13 1 0 3.329035 -1.092429 -0.452926 14 1 0 0.425623 0.845807 2.446294 15 6 0 -1.545330 -1.069889 -0.181279 16 8 0 -2.053625 0.040776 0.390927 17 6 0 -1.451049 1.207766 -0.229096 18 6 0 -0.350610 0.709456 -1.059989 19 6 0 -0.399654 -0.687043 -1.058414 20 1 0 0.097896 1.339205 -1.814961 21 1 0 -0.136552 -1.325609 -1.892468 22 8 0 -1.991417 -2.173653 0.048338 23 8 0 -1.865375 2.306744 -0.015574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2157622 0.8530728 0.6526062 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.9228753785 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= 8.37D-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= 0.999784 -0.018591 -0.003045 0.008788 Ang= -2.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.680088835 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003625841 -0.000363961 0.002254408 2 6 0.002502356 0.000831775 -0.001862874 3 6 0.000043166 0.000182326 0.005224525 4 6 0.000079610 -0.001256648 -0.003033955 5 1 0.000337625 -0.000163945 -0.000258337 6 1 0.000873776 -0.000828023 0.001060804 7 1 0.000608444 -0.000014742 0.000601341 8 6 0.002014981 -0.003736630 -0.000345719 9 1 -0.000828830 0.002806086 0.002036412 10 1 -0.000681324 0.000328417 -0.001117643 11 6 -0.002124787 0.001709800 -0.000667417 12 1 -0.000718775 -0.000614502 -0.000660661 13 1 0.000264647 0.000508938 0.000374498 14 1 -0.000298344 0.000032872 -0.000088875 15 6 -0.020186803 -0.018040923 0.001818390 16 8 0.021964037 0.016770591 -0.000860065 17 6 -0.012749262 -0.005956372 -0.002023798 18 6 0.000579713 -0.002896280 -0.003926363 19 6 0.002899608 0.002306477 -0.000214680 20 1 0.000761964 0.000551871 -0.000680999 21 1 -0.001288687 0.001037765 0.000661932 22 8 0.004715116 0.004505826 0.005914517 23 8 0.004857608 0.002299284 -0.004205441 ------------------------------------------------------------------- Cartesian Forces: Max 0.021964037 RMS 0.005359828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018577110 RMS 0.002161265 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03296 -0.00067 0.00152 0.00838 0.01012 Eigenvalues --- 0.01166 0.01402 0.01517 0.01715 0.02143 Eigenvalues --- 0.02335 0.02525 0.02549 0.02974 0.03273 Eigenvalues --- 0.03358 0.03767 0.03802 0.03958 0.04087 Eigenvalues --- 0.04240 0.04306 0.04618 0.04914 0.05635 Eigenvalues --- 0.05899 0.05971 0.06609 0.06868 0.07410 Eigenvalues --- 0.08628 0.09474 0.10183 0.11476 0.12128 Eigenvalues --- 0.12190 0.12774 0.15072 0.16531 0.17047 Eigenvalues --- 0.20899 0.21356 0.21764 0.22837 0.23700 Eigenvalues --- 0.25263 0.25990 0.38434 0.38773 0.38963 Eigenvalues --- 0.39176 0.39218 0.39247 0.39361 0.39443 Eigenvalues --- 0.39515 0.39629 0.45188 0.48992 0.50641 Eigenvalues --- 0.60417 0.62858 0.65647 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D85 D74 1 -0.57583 -0.56153 -0.14629 0.14099 -0.13960 D32 D37 D5 D31 D69 1 -0.13449 0.13306 0.13109 -0.12820 0.12536 RFO step: Lambda0=1.701122346D-05 Lambda=-4.90558710D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.09041240 RMS(Int)= 0.00324176 Iteration 2 RMS(Cart)= 0.00485359 RMS(Int)= 0.00121830 Iteration 3 RMS(Cart)= 0.00000817 RMS(Int)= 0.00121829 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64177 -0.00233 0.00000 -0.01146 -0.01140 2.63037 R2 2.64857 0.00007 0.00000 0.00331 0.00317 2.65173 R3 2.05298 0.00004 0.00000 0.00063 0.00063 2.05361 R4 2.05611 -0.00038 0.00000 -0.00084 -0.00084 2.05527 R5 2.87333 -0.00055 0.00000 -0.01165 -0.01159 2.86174 R6 4.09499 0.00043 0.00000 0.15873 0.15829 4.25328 R7 2.61292 0.00299 0.00000 0.01106 0.01086 2.62378 R8 2.05488 0.00007 0.00000 0.00009 0.00009 2.05497 R9 2.86461 -0.00038 0.00000 -0.00070 0.00022 2.86484 R10 4.50582 0.00055 0.00000 -0.17158 -0.17182 4.33400 R11 2.05374 0.00005 0.00000 -0.00003 -0.00003 2.05371 R12 2.06851 -0.00041 0.00000 0.00103 0.00103 2.06955 R13 2.07479 0.00002 0.00000 0.00022 0.00022 2.07501 R14 2.94768 -0.00054 0.00000 0.00077 0.00203 2.94972 R15 2.07024 -0.00015 0.00000 -0.00022 -0.00022 2.07003 R16 2.07413 0.00015 0.00000 0.00087 0.00087 2.07500 R17 2.54893 0.01858 0.00000 0.04707 0.04681 2.59574 R18 2.82102 -0.00067 0.00000 -0.01748 -0.01744 2.80358 R19 2.29118 -0.00843 0.00000 -0.01083 -0.01083 2.28035 R20 2.74459 -0.01101 0.00000 -0.06387 -0.06409 2.68050 R21 2.77067 0.00099 0.00000 0.01960 0.01974 2.79041 R22 2.25584 0.00647 0.00000 0.00685 0.00685 2.26269 R23 2.64063 0.00009 0.00000 -0.00514 -0.00594 2.63468 R24 2.04206 -0.00002 0.00000 0.00191 0.00191 2.04398 R25 2.04635 0.00004 0.00000 -0.00247 -0.00247 2.04389 A1 2.07570 -0.00075 0.00000 -0.00289 -0.00264 2.07306 A2 2.08864 0.00047 0.00000 0.00500 0.00485 2.09350 A3 2.09428 0.00022 0.00000 -0.00677 -0.00729 2.08699 A4 2.05960 0.00005 0.00000 0.01026 0.00958 2.06918 A5 2.08321 0.00042 0.00000 0.00405 0.00393 2.08714 A6 1.73220 -0.00078 0.00000 0.00107 0.00063 1.73283 A7 2.03559 -0.00084 0.00000 0.00426 0.00441 2.04000 A8 1.72951 -0.00006 0.00000 -0.01018 -0.00844 1.72108 A9 1.68002 0.00165 0.00000 -0.02997 -0.03165 1.64837 A10 2.07338 0.00060 0.00000 0.00487 0.00404 2.07742 A11 2.09882 -0.00040 0.00000 -0.01684 -0.01748 2.08134 A12 1.72933 -0.00183 0.00000 0.00158 0.00137 1.73069 A13 2.04619 -0.00029 0.00000 -0.00442 -0.00387 2.04232 A14 1.76660 -0.00079 0.00000 -0.03472 -0.03320 1.73340 A15 1.55192 0.00289 0.00000 0.07592 0.07476 1.62668 A16 2.07265 0.00012 0.00000 -0.00284 -0.00284 2.06981 A17 2.08906 -0.00022 0.00000 -0.00120 -0.00148 2.08758 A18 2.09556 0.00021 0.00000 -0.00046 -0.00059 2.09496 A19 1.90658 0.00099 0.00000 0.02004 0.01972 1.92630 A20 1.89415 -0.00024 0.00000 -0.02231 -0.02244 1.87171 A21 1.96710 -0.00103 0.00000 0.00431 0.00442 1.97152 A22 1.85212 -0.00077 0.00000 -0.00558 -0.00531 1.84681 A23 1.91852 0.00072 0.00000 0.01363 0.01267 1.93119 A24 1.92164 0.00033 0.00000 -0.01091 -0.01054 1.91110 A25 1.97495 0.00096 0.00000 -0.00688 -0.00737 1.96758 A26 1.93468 -0.00049 0.00000 -0.00351 -0.00332 1.93137 A27 1.86062 -0.00042 0.00000 0.00650 0.00663 1.86725 A28 1.93003 -0.00043 0.00000 0.00336 0.00296 1.93299 A29 1.91245 0.00018 0.00000 0.00174 0.00243 1.91488 A30 1.84515 0.00016 0.00000 -0.00060 -0.00068 1.84447 A31 1.90423 -0.00484 0.00000 -0.01419 -0.01445 1.88978 A32 2.13014 0.00531 0.00000 -0.00605 -0.00597 2.12417 A33 2.24864 -0.00046 0.00000 0.02046 0.02056 2.26920 A34 1.90094 0.00061 0.00000 0.00661 0.00661 1.90755 A35 1.85484 0.00187 0.00000 0.01164 0.01154 1.86638 A36 2.11690 -0.00336 0.00000 0.00700 0.00700 2.12390 A37 2.31144 0.00149 0.00000 -0.01868 -0.01865 2.29279 A38 1.62757 0.00036 0.00000 0.05062 0.05333 1.68090 A39 1.84545 -0.00099 0.00000 0.03441 0.02910 1.87455 A40 1.60805 -0.00013 0.00000 -0.03999 -0.03803 1.57002 A41 1.88881 0.00168 0.00000 -0.00954 -0.00972 1.87909 A42 2.10526 -0.00074 0.00000 -0.00819 -0.00843 2.09683 A43 2.21151 -0.00062 0.00000 0.00210 0.00203 2.21354 A44 1.78464 -0.00062 0.00000 -0.06316 -0.06159 1.72306 A45 1.87835 0.00092 0.00000 -0.00684 -0.01192 1.86643 A46 1.58726 -0.00047 0.00000 -0.02438 -0.02113 1.56613 A47 1.85865 0.00076 0.00000 0.00934 0.00977 1.86843 A48 2.08035 -0.00043 0.00000 0.02139 0.01834 2.09869 A49 2.18944 -0.00028 0.00000 0.02277 0.02095 2.21039 D1 -3.02812 -0.00008 0.00000 0.04944 0.05050 -2.97763 D2 0.60483 0.00099 0.00000 0.00771 0.00802 0.61285 D3 -1.18605 -0.00060 0.00000 0.04136 0.04397 -1.14208 D4 -0.12277 -0.00036 0.00000 0.02646 0.02660 -0.09618 D5 -2.77300 0.00071 0.00000 -0.01527 -0.01588 -2.78888 D6 1.71930 -0.00088 0.00000 0.01837 0.02007 1.73937 D7 -0.02875 -0.00037 0.00000 0.02266 0.02299 -0.00576 D8 2.87045 0.00016 0.00000 0.00191 0.00134 2.87179 D9 -2.93332 -0.00012 0.00000 0.04409 0.04512 -2.88820 D10 -0.03412 0.00041 0.00000 0.02334 0.02347 -0.01065 D11 -0.54228 -0.00145 0.00000 -0.01839 -0.01862 -0.56090 D12 -2.72207 -0.00122 0.00000 -0.01484 -0.01438 -2.73645 D13 1.56117 -0.00093 0.00000 -0.01598 -0.01559 1.54558 D14 3.08409 -0.00063 0.00000 -0.06121 -0.06183 3.02226 D15 0.90430 -0.00040 0.00000 -0.05766 -0.05759 0.84671 D16 -1.09565 -0.00011 0.00000 -0.05880 -0.05879 -1.15444 D17 1.27828 -0.00126 0.00000 -0.03433 -0.03611 1.24218 D18 -0.90151 -0.00103 0.00000 -0.03079 -0.03187 -0.93338 D19 -2.90146 -0.00074 0.00000 -0.03192 -0.03307 -2.93453 D20 -0.79325 -0.00028 0.00000 -0.12554 -0.12503 -0.91828 D21 1.16065 0.00063 0.00000 -0.14481 -0.14321 1.01744 D22 -2.89088 0.00038 0.00000 -0.13210 -0.13210 -3.02299 D23 1.31026 -0.00046 0.00000 -0.11733 -0.11717 1.19309 D24 -3.01903 0.00044 0.00000 -0.13660 -0.13535 3.12881 D25 -0.78738 0.00019 0.00000 -0.12390 -0.12424 -0.91162 D26 -2.90806 -0.00095 0.00000 -0.12229 -0.12141 -3.02947 D27 -0.95416 -0.00005 0.00000 -0.14156 -0.13959 -1.09375 D28 1.27749 -0.00030 0.00000 -0.12886 -0.12848 1.14901 D29 2.94654 0.00004 0.00000 0.01547 0.01459 2.96113 D30 0.04827 -0.00043 0.00000 0.03640 0.03646 0.08473 D31 -0.58426 -0.00029 0.00000 -0.03256 -0.03271 -0.61697 D32 2.80065 -0.00077 0.00000 -0.01163 -0.01084 2.78981 D33 1.05771 0.00193 0.00000 0.05420 0.05192 1.10963 D34 -1.84056 0.00146 0.00000 0.07513 0.07379 -1.76677 D35 2.71941 0.00086 0.00000 0.05534 0.05480 2.77420 D36 -1.55172 0.00034 0.00000 0.04730 0.04654 -1.50518 D37 0.58140 -0.00008 0.00000 0.02055 0.02058 0.60198 D38 -0.80551 0.00072 0.00000 0.01011 0.01023 -0.79528 D39 1.20654 0.00021 0.00000 0.00208 0.00197 1.20852 D40 -2.94352 -0.00021 0.00000 -0.02467 -0.02399 -2.96751 D41 0.97598 0.00131 0.00000 0.01019 0.01166 0.98763 D42 2.98803 0.00080 0.00000 0.00216 0.00340 2.99143 D43 -1.16203 0.00038 0.00000 -0.02459 -0.02257 -1.18459 D44 1.12610 0.00005 0.00000 -0.13031 -0.12989 0.99622 D45 -0.79309 -0.00167 0.00000 -0.14209 -0.14395 -0.93704 D46 -3.04799 -0.00068 0.00000 -0.13816 -0.13871 3.09649 D47 -1.00213 0.00027 0.00000 -0.12519 -0.12460 -1.12673 D48 -2.92133 -0.00145 0.00000 -0.13698 -0.13866 -3.05999 D49 1.10696 -0.00046 0.00000 -0.13304 -0.13342 0.97354 D50 -3.05424 0.00001 0.00000 -0.13405 -0.13282 3.09612 D51 1.30975 -0.00171 0.00000 -0.14583 -0.14689 1.16286 D52 -0.94515 -0.00072 0.00000 -0.14190 -0.14165 -1.08679 D53 -0.02642 0.00016 0.00000 -0.00019 -0.00021 -0.02663 D54 2.15589 -0.00010 0.00000 -0.00743 -0.00785 2.14804 D55 -2.10013 -0.00005 0.00000 -0.00517 -0.00550 -2.10563 D56 -2.15770 -0.00092 0.00000 -0.03876 -0.03848 -2.19618 D57 0.02460 -0.00118 0.00000 -0.04600 -0.04612 -0.02151 D58 2.05177 -0.00113 0.00000 -0.04375 -0.04376 2.00800 D59 2.09115 -0.00061 0.00000 -0.03360 -0.03320 2.05795 D60 -2.00973 -0.00087 0.00000 -0.04084 -0.04084 -2.05057 D61 0.01743 -0.00082 0.00000 -0.03859 -0.03848 -0.02105 D62 0.16730 -0.00022 0.00000 -0.01344 -0.01466 0.15264 D63 -2.99272 0.00019 0.00000 -0.00165 -0.00369 -2.99641 D64 1.87561 0.00115 0.00000 -0.02923 -0.03291 1.84270 D65 -0.09297 0.00013 0.00000 0.00100 0.00155 -0.09142 D66 -2.69566 0.00010 0.00000 -0.08929 -0.08991 -2.78558 D67 -1.24592 0.00064 0.00000 -0.04165 -0.04469 -1.29061 D68 3.06868 -0.00039 0.00000 -0.01142 -0.01023 3.05846 D69 0.46599 -0.00042 0.00000 -0.10171 -0.10169 0.36430 D70 -0.17669 0.00048 0.00000 0.02180 0.02299 -0.15370 D71 2.96882 0.00035 0.00000 0.03179 0.03364 3.00246 D72 -1.76448 0.00039 0.00000 -0.07485 -0.07115 -1.83563 D73 0.11594 -0.00026 0.00000 -0.02134 -0.02211 0.09383 D74 2.87084 0.00040 0.00000 -0.05763 -0.05740 2.81344 D75 1.37258 0.00053 0.00000 -0.08632 -0.08313 1.28945 D76 -3.03019 -0.00012 0.00000 -0.03281 -0.03409 -3.06428 D77 -0.27528 0.00055 0.00000 -0.06911 -0.06938 -0.34466 D78 -0.19631 0.00148 0.00000 0.15192 0.15291 -0.04341 D79 1.70684 0.00150 0.00000 0.08167 0.08281 1.78965 D80 -2.01701 0.00150 0.00000 0.17830 0.18050 -1.83652 D81 -1.92256 0.00089 0.00000 0.08619 0.08585 -1.83670 D82 -0.01940 0.00091 0.00000 0.01595 0.01576 -0.00365 D83 2.53993 0.00091 0.00000 0.11257 0.11344 2.65337 D84 1.63582 0.00016 0.00000 0.12849 0.12745 1.76327 D85 -2.74422 0.00018 0.00000 0.05825 0.05735 -2.68686 D86 -0.18488 0.00018 0.00000 0.15487 0.15504 -0.02984 Item Value Threshold Converged? Maximum Force 0.018577 0.000450 NO RMS Force 0.002161 0.000300 NO Maximum Displacement 0.377481 0.001800 NO RMS Displacement 0.089999 0.001200 NO Predicted change in Energy=-3.293439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.232478 -1.813883 -0.778090 2 6 0 -2.274458 -2.687612 0.304641 3 6 0 -0.257610 -0.840520 0.177983 4 6 0 -1.196550 -0.869676 -0.844427 5 1 0 -2.831020 -2.016462 -1.662218 6 1 0 0.637415 -0.235193 0.055329 7 1 0 -2.980512 -3.514459 0.278374 8 6 0 -0.698762 -1.137699 1.597613 9 1 0 0.158468 -1.442386 2.207279 10 1 0 -1.054687 -0.194156 2.032072 11 6 0 -1.834208 -2.206256 1.671311 12 1 0 -1.531969 -3.051047 2.299728 13 1 0 -2.718004 -1.774558 2.159401 14 1 0 -0.996201 -0.357336 -1.781684 15 6 0 -0.648829 -4.234322 -1.496701 16 8 0 0.143384 -3.463762 -2.312443 17 6 0 1.061029 -2.730201 -1.517560 18 6 0 0.660061 -2.922625 -0.109510 19 6 0 -0.384967 -3.845314 -0.089545 20 1 0 1.363042 -2.721932 0.687645 21 1 0 -0.635540 -4.519504 0.718224 22 8 0 -1.407965 -5.058507 -1.944564 23 8 0 1.949027 -2.093782 -2.007568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391930 0.000000 3 C 2.400337 2.737785 0.000000 4 C 1.403237 2.405646 1.388446 0.000000 5 H 1.086726 2.151450 3.375147 2.157636 0.000000 6 H 3.379813 3.815169 1.087444 2.139055 4.260625 7 H 2.137201 1.087602 3.817620 3.382023 2.456062 8 C 2.907486 2.560629 1.516007 2.506629 3.993149 9 H 3.842793 3.330127 2.157175 3.387769 4.923374 10 H 3.450756 3.269432 2.119142 2.958158 4.485971 11 C 2.512397 1.514368 2.565331 2.919245 3.484547 12 H 3.390317 2.159571 3.318466 3.841431 4.295918 13 H 2.977606 2.114365 3.294235 3.486634 3.830935 14 H 2.158034 3.378887 2.149251 1.086776 2.476598 15 C 2.980414 2.877466 3.804670 3.470778 3.115807 16 O 3.274303 3.646573 3.639288 3.267992 3.371135 17 C 3.497663 3.801014 2.860869 3.001887 3.959596 18 C 3.169083 2.972903 2.293455 2.863862 3.926790 19 C 2.830919 2.250741 3.019367 3.175364 3.435284 20 H 3.987568 3.657769 2.534951 3.511354 4.858981 21 H 3.479878 2.492575 3.737595 4.009720 4.092903 22 O 3.545147 3.380958 4.860035 4.336047 3.370288 23 O 4.367487 4.851471 3.349112 3.570153 4.793131 6 7 8 9 10 6 H 0.000000 7 H 4.888019 0.000000 8 C 2.231261 3.549050 0.000000 9 H 2.513483 4.226979 1.095158 0.000000 10 H 2.602384 4.220032 1.098049 1.749434 0.000000 11 C 3.550409 2.228380 1.560924 2.200345 2.187773 12 H 4.203878 2.529604 2.201840 2.335362 2.908825 13 H 4.249188 2.575738 2.190556 2.895984 2.297936 14 H 2.461347 4.260136 3.480960 4.292134 3.817693 15 C 4.478421 3.017589 4.377938 4.708089 5.379581 16 O 4.034112 4.058772 4.626912 4.951169 5.567809 17 C 2.979680 4.491603 3.916278 4.043206 4.848470 18 C 2.692578 3.708705 2.818977 2.794676 3.869273 19 C 3.754893 2.642288 3.205643 3.368202 4.275598 20 H 2.666501 4.434193 2.754791 2.323257 3.747338 21 H 4.518314 2.588914 3.494843 3.509471 4.539881 22 O 5.607808 3.130247 5.331296 5.724321 6.292881 23 O 3.070867 5.616424 4.574081 4.625512 5.380480 11 12 13 14 15 11 C 0.000000 12 H 1.095412 0.000000 13 H 1.098040 1.748083 0.000000 14 H 4.005488 4.919456 4.528275 0.000000 15 C 3.943915 4.073444 4.868163 3.902935 0.000000 16 O 4.621956 4.924354 5.571207 3.351155 1.373608 17 C 4.338872 4.625827 5.358581 3.151578 2.277374 18 C 3.147361 3.259742 4.228161 3.481390 2.314744 19 C 2.808455 2.766785 3.845628 3.924657 1.483590 20 H 3.384661 3.329898 4.440554 4.153905 3.332614 21 H 2.774219 2.336901 3.734753 4.868599 2.233248 22 O 4.625102 4.696732 5.416924 4.721980 1.206710 23 O 5.278226 5.620186 6.264721 3.426461 3.404667 16 17 18 19 20 16 O 0.000000 17 C 1.418458 0.000000 18 C 2.326520 1.476620 0.000000 19 C 2.316465 2.318104 1.394215 0.000000 20 H 3.322409 2.225805 1.081627 2.218456 0.000000 21 H 3.302462 3.328465 2.216697 1.081578 2.688221 22 O 2.255046 3.420420 3.493730 2.441200 4.479575 23 O 2.286950 1.197363 2.439475 3.492020 2.828803 21 22 23 21 H 0.000000 22 O 2.824465 0.000000 23 O 4.471472 4.479170 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 0.931331 -0.745466 1.442394 2 6 0 1.296272 -1.384484 0.260893 3 6 0 1.318997 1.352018 0.341536 4 6 0 0.939688 0.657181 1.482197 5 1 0 0.421019 -1.301228 2.224496 6 1 0 1.167845 2.428272 0.304599 7 1 0 1.141821 -2.458124 0.181392 8 6 0 2.402763 0.777844 -0.549561 9 1 0 2.335808 1.205956 -1.555348 10 1 0 3.367429 1.112372 -0.145554 11 6 0 2.376770 -0.781604 -0.612245 12 1 0 2.274994 -1.126819 -1.646844 13 1 0 3.335857 -1.182565 -0.258587 14 1 0 0.427447 1.174519 2.289075 15 6 0 -1.531366 -1.110044 -0.196227 16 8 0 -2.067374 0.019381 0.372890 17 6 0 -1.480172 1.166634 -0.219584 18 6 0 -0.367193 0.691756 -1.065856 19 6 0 -0.394903 -0.702163 -1.058272 20 1 0 0.033695 1.328015 -1.843275 21 1 0 -0.042152 -1.359136 -1.841703 22 8 0 -1.974985 -2.208242 0.034671 23 8 0 -1.884751 2.269950 0.009951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232980 0.8502925 0.6489839 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.8624950604 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= 8.22D-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= 0.999531 0.030564 0.001528 -0.001230 Ang= 3.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682876473 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639653 -0.000600342 -0.000075510 2 6 -0.000243070 0.000454653 -0.001134440 3 6 -0.001931276 0.000163632 0.002305644 4 6 0.000870103 -0.000842088 -0.001643200 5 1 -0.000259625 0.000075967 0.000179848 6 1 0.000309472 -0.000478777 0.000402632 7 1 0.000329960 -0.000208629 0.000491898 8 6 0.000346736 -0.001040874 0.000682995 9 1 -0.000080162 0.000723498 0.000255734 10 1 -0.000180717 -0.000002263 -0.000200657 11 6 0.000743001 0.000725375 0.000176342 12 1 -0.000623414 -0.000101928 -0.000110040 13 1 0.000495987 0.000622207 0.000130101 14 1 -0.000335294 0.000345164 0.000056629 15 6 -0.009273125 -0.010267751 0.002599115 16 8 0.010180858 0.009493353 -0.002527565 17 6 -0.006364902 -0.003540320 0.000472416 18 6 0.000773527 -0.001299927 -0.000755212 19 6 0.001181334 0.002094295 -0.001156394 20 1 0.000011447 0.000166336 -0.000204128 21 1 -0.000188798 0.000026546 -0.000084665 22 8 0.001693526 0.002125643 0.002663298 23 8 0.003184085 0.001366232 -0.002524839 ------------------------------------------------------------------- Cartesian Forces: Max 0.010267751 RMS 0.002734247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010181993 RMS 0.001104516 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03253 -0.00387 0.00336 0.00876 0.01043 Eigenvalues --- 0.01110 0.01367 0.01489 0.01691 0.02165 Eigenvalues --- 0.02265 0.02542 0.02547 0.02985 0.03256 Eigenvalues --- 0.03358 0.03767 0.03827 0.03972 0.04074 Eigenvalues --- 0.04237 0.04290 0.04645 0.04933 0.05629 Eigenvalues --- 0.05914 0.05991 0.06608 0.06822 0.07406 Eigenvalues --- 0.08619 0.09516 0.10484 0.11969 0.12032 Eigenvalues --- 0.12280 0.12842 0.15195 0.16897 0.17116 Eigenvalues --- 0.21341 0.21718 0.21980 0.22914 0.23740 Eigenvalues --- 0.25916 0.26089 0.38434 0.38773 0.38963 Eigenvalues --- 0.39177 0.39220 0.39248 0.39362 0.39444 Eigenvalues --- 0.39516 0.39630 0.45220 0.49035 0.50705 Eigenvalues --- 0.60663 0.62913 0.65826 Eigenvectors required to have negative eigenvalues: R10 R6 D32 D69 D37 1 0.57692 0.55973 0.13789 -0.13638 -0.13502 D5 D83 D85 D77 D74 1 -0.13293 0.13259 -0.12989 0.12949 0.12731 RFO step: Lambda0=9.651609384D-06 Lambda=-3.95201869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06455629 RMS(Int)= 0.00257644 Iteration 2 RMS(Cart)= 0.00309560 RMS(Int)= 0.00058008 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00058007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63037 -0.00063 0.00000 0.00443 0.00482 2.63518 R2 2.65173 0.00011 0.00000 -0.00594 -0.00570 2.64603 R3 2.05361 -0.00001 0.00000 -0.00040 -0.00040 2.05322 R4 2.05527 -0.00007 0.00000 0.00031 0.00031 2.05558 R5 2.86174 0.00081 0.00000 0.01100 0.01089 2.87263 R6 4.25328 0.00032 0.00000 -0.05166 -0.05180 4.20148 R7 2.62378 0.00112 0.00000 0.00659 0.00642 2.63020 R8 2.05497 -0.00006 0.00000 0.00030 0.00030 2.05527 R9 2.86484 -0.00026 0.00000 0.00112 0.00112 2.86596 R10 4.33400 0.00055 0.00000 -0.01192 -0.01186 4.32214 R11 2.05371 0.00006 0.00000 0.00008 0.00008 2.05379 R12 2.06955 -0.00013 0.00000 0.00027 0.00027 2.06982 R13 2.07501 -0.00002 0.00000 -0.00101 -0.00101 2.07401 R14 2.94972 -0.00120 0.00000 -0.02010 -0.02018 2.92954 R15 2.07003 -0.00016 0.00000 -0.00112 -0.00112 2.06891 R16 2.07500 -0.00009 0.00000 -0.00031 -0.00031 2.07469 R17 2.59574 0.01018 0.00000 0.07786 0.07798 2.67372 R18 2.80358 -0.00038 0.00000 -0.00487 -0.00493 2.79865 R19 2.28035 -0.00351 0.00000 -0.01493 -0.01493 2.26542 R20 2.68050 -0.00466 0.00000 -0.03446 -0.03427 2.64622 R21 2.79041 0.00040 0.00000 0.00114 0.00109 2.79150 R22 2.26269 0.00412 0.00000 0.01480 0.01480 2.27749 R23 2.63468 -0.00002 0.00000 0.00644 0.00611 2.64080 R24 2.04398 -0.00011 0.00000 -0.00040 -0.00040 2.04358 R25 2.04389 -0.00003 0.00000 0.00118 0.00118 2.04506 A1 2.07306 -0.00049 0.00000 -0.00576 -0.00637 2.06669 A2 2.09350 0.00011 0.00000 0.00352 0.00342 2.09691 A3 2.08699 0.00043 0.00000 0.01153 0.01155 2.09855 A4 2.06918 0.00008 0.00000 -0.00571 -0.00600 2.06318 A5 2.08714 0.00026 0.00000 -0.01303 -0.01383 2.07331 A6 1.73283 -0.00032 0.00000 0.00507 0.00542 1.73825 A7 2.04000 -0.00037 0.00000 0.00166 0.00192 2.04192 A8 1.72108 0.00003 0.00000 0.01591 0.01634 1.73742 A9 1.64837 0.00037 0.00000 0.01825 0.01743 1.66580 A10 2.07742 0.00007 0.00000 -0.00816 -0.00789 2.06952 A11 2.08134 0.00051 0.00000 0.02661 0.02567 2.10701 A12 1.73069 -0.00068 0.00000 -0.00946 -0.00920 1.72149 A13 2.04232 -0.00054 0.00000 -0.01437 -0.01367 2.02865 A14 1.73340 -0.00038 0.00000 0.01905 0.01929 1.75269 A15 1.62668 0.00100 0.00000 -0.01858 -0.01891 1.60777 A16 2.06981 -0.00014 0.00000 -0.00082 -0.00174 2.06806 A17 2.08758 0.00002 0.00000 0.00426 0.00472 2.09229 A18 2.09496 0.00024 0.00000 -0.00208 -0.00160 2.09336 A19 1.92630 0.00014 0.00000 -0.02068 -0.02010 1.90621 A20 1.87171 0.00013 0.00000 0.02212 0.02319 1.89489 A21 1.97152 -0.00053 0.00000 -0.00621 -0.00934 1.96218 A22 1.84681 -0.00020 0.00000 0.00000 -0.00026 1.84655 A23 1.93119 0.00045 0.00000 -0.00638 -0.00598 1.92521 A24 1.91110 0.00003 0.00000 0.01292 0.01385 1.92495 A25 1.96758 0.00049 0.00000 0.00795 0.00475 1.97233 A26 1.93137 -0.00033 0.00000 -0.00050 0.00076 1.93212 A27 1.86725 0.00016 0.00000 -0.00759 -0.00684 1.86041 A28 1.93299 0.00005 0.00000 -0.00551 -0.00490 1.92809 A29 1.91488 -0.00047 0.00000 -0.00062 0.00068 1.91556 A30 1.84447 0.00006 0.00000 0.00608 0.00559 1.85007 A31 1.88978 -0.00265 0.00000 -0.01899 -0.01931 1.87047 A32 2.12417 0.00301 0.00000 0.01210 0.01226 2.13643 A33 2.26920 -0.00036 0.00000 0.00688 0.00704 2.27625 A34 1.90755 -0.00004 0.00000 -0.00556 -0.00565 1.90190 A35 1.86638 0.00105 0.00000 0.01313 0.01280 1.87919 A36 2.12390 -0.00161 0.00000 -0.00695 -0.00679 2.11710 A37 2.29279 0.00056 0.00000 -0.00619 -0.00602 2.28677 A38 1.68090 0.00017 0.00000 0.03877 0.03941 1.72031 A39 1.87455 -0.00059 0.00000 -0.01391 -0.01514 1.85941 A40 1.57002 0.00013 0.00000 0.01012 0.01048 1.58049 A41 1.87909 0.00077 0.00000 0.00126 0.00134 1.88043 A42 2.09683 -0.00037 0.00000 -0.00725 -0.00770 2.08914 A43 2.21354 -0.00029 0.00000 -0.00901 -0.00911 2.20443 A44 1.72306 -0.00022 0.00000 -0.00963 -0.00896 1.71410 A45 1.86643 0.00028 0.00000 0.01539 0.01419 1.88062 A46 1.56613 -0.00006 0.00000 0.03309 0.03391 1.60004 A47 1.86843 0.00086 0.00000 0.00659 0.00659 1.87502 A48 2.09869 -0.00054 0.00000 -0.00652 -0.00690 2.09180 A49 2.21039 -0.00037 0.00000 -0.02101 -0.02161 2.18878 D1 -2.97763 -0.00025 0.00000 -0.03849 -0.03877 -3.01640 D2 0.61285 -0.00008 0.00000 0.00268 0.00185 0.61470 D3 -1.14208 -0.00039 0.00000 -0.01841 -0.01810 -1.16018 D4 -0.09618 0.00002 0.00000 0.00322 0.00303 -0.09315 D5 -2.78888 0.00020 0.00000 0.04438 0.04365 -2.74523 D6 1.73937 -0.00011 0.00000 0.02329 0.02370 1.76307 D7 -0.00576 -0.00021 0.00000 0.03636 0.03629 0.03053 D8 2.87179 0.00032 0.00000 0.04177 0.04185 2.91363 D9 -2.88820 -0.00044 0.00000 -0.00398 -0.00431 -2.89251 D10 -0.01065 0.00010 0.00000 0.00143 0.00125 -0.00941 D11 -0.56090 -0.00022 0.00000 -0.10309 -0.10345 -0.66434 D12 -2.73645 -0.00040 0.00000 -0.10140 -0.10112 -2.83757 D13 1.54558 -0.00039 0.00000 -0.10414 -0.10433 1.44125 D14 3.02226 -0.00015 0.00000 -0.06083 -0.06139 2.96088 D15 0.84671 -0.00034 0.00000 -0.05914 -0.05906 0.78765 D16 -1.15444 -0.00033 0.00000 -0.06187 -0.06227 -1.21671 D17 1.24218 -0.00031 0.00000 -0.08898 -0.08984 1.15234 D18 -0.93338 -0.00049 0.00000 -0.08729 -0.08751 -1.02089 D19 -2.93453 -0.00049 0.00000 -0.09002 -0.09072 -3.02525 D20 -0.91828 -0.00035 0.00000 -0.06224 -0.06229 -0.98057 D21 1.01744 0.00058 0.00000 -0.05448 -0.05468 0.96276 D22 -3.02299 0.00023 0.00000 -0.06061 -0.06047 -3.08346 D23 1.19309 -0.00035 0.00000 -0.06237 -0.06232 1.13077 D24 3.12881 0.00058 0.00000 -0.05461 -0.05471 3.07410 D25 -0.91162 0.00023 0.00000 -0.06074 -0.06050 -0.97212 D26 -3.02947 -0.00064 0.00000 -0.05409 -0.05335 -3.08282 D27 -1.09375 0.00029 0.00000 -0.04633 -0.04574 -1.13949 D28 1.14901 -0.00007 0.00000 -0.05246 -0.05153 1.09748 D29 2.96113 0.00010 0.00000 0.00436 0.00452 2.96565 D30 0.08473 -0.00040 0.00000 -0.00206 -0.00202 0.08271 D31 -0.61697 0.00007 0.00000 0.01099 0.01158 -0.60539 D32 2.78981 -0.00044 0.00000 0.00458 0.00503 2.79485 D33 1.10963 0.00096 0.00000 -0.00972 -0.01009 1.09954 D34 -1.76677 0.00046 0.00000 -0.01614 -0.01664 -1.78341 D35 2.77420 0.00015 0.00000 -0.13808 -0.13846 2.63574 D36 -1.50518 0.00005 0.00000 -0.13648 -0.13661 -1.64180 D37 0.60198 -0.00015 0.00000 -0.10919 -0.10918 0.49280 D38 -0.79528 0.00025 0.00000 -0.13031 -0.13044 -0.92572 D39 1.20852 0.00015 0.00000 -0.12871 -0.12859 1.07993 D40 -2.96751 -0.00005 0.00000 -0.10143 -0.10115 -3.06866 D41 0.98763 0.00026 0.00000 -0.12101 -0.12071 0.86692 D42 2.99143 0.00016 0.00000 -0.11941 -0.11886 2.87257 D43 -1.18459 -0.00004 0.00000 -0.09212 -0.09143 -1.27602 D44 0.99622 -0.00001 0.00000 -0.05298 -0.05303 0.94319 D45 -0.93704 -0.00076 0.00000 -0.06567 -0.06545 -1.00249 D46 3.09649 -0.00035 0.00000 -0.05652 -0.05600 3.04049 D47 -1.12673 0.00023 0.00000 -0.04715 -0.04753 -1.17426 D48 -3.05999 -0.00052 0.00000 -0.05983 -0.05995 -3.11994 D49 0.97354 -0.00011 0.00000 -0.05069 -0.05050 0.92303 D50 3.09612 0.00062 0.00000 -0.03129 -0.03211 3.06401 D51 1.16286 -0.00013 0.00000 -0.04397 -0.04453 1.11834 D52 -1.08679 0.00028 0.00000 -0.03483 -0.03508 -1.12187 D53 -0.02663 0.00005 0.00000 0.14546 0.14510 0.11848 D54 2.14804 0.00003 0.00000 0.14652 0.14587 2.29390 D55 -2.10563 -0.00015 0.00000 0.15034 0.15022 -1.95542 D56 -2.19618 -0.00008 0.00000 0.18224 0.18244 -2.01374 D57 -0.02151 -0.00010 0.00000 0.18330 0.18321 0.16169 D58 2.00800 -0.00028 0.00000 0.18712 0.18756 2.19556 D59 2.05795 -0.00011 0.00000 0.17826 0.17803 2.23598 D60 -2.05057 -0.00013 0.00000 0.17932 0.17879 -1.87177 D61 -0.02105 -0.00031 0.00000 0.18314 0.18314 0.16209 D62 0.15264 0.00001 0.00000 0.02852 0.02821 0.18085 D63 -2.99641 0.00009 0.00000 0.02771 0.02753 -2.96888 D64 1.84270 0.00045 0.00000 -0.02031 -0.02100 1.82170 D65 -0.09142 -0.00002 0.00000 -0.03511 -0.03473 -0.12614 D66 -2.78558 0.00014 0.00000 0.01150 0.01203 -2.77355 D67 -1.29061 0.00035 0.00000 -0.01943 -0.02025 -1.31086 D68 3.05846 -0.00011 0.00000 -0.03423 -0.03398 3.02448 D69 0.36430 0.00004 0.00000 0.01238 0.01278 0.37707 D70 -0.15370 0.00005 0.00000 -0.01183 -0.01166 -0.16535 D71 3.00246 -0.00011 0.00000 -0.01132 -0.01088 2.99158 D72 -1.83563 0.00040 0.00000 -0.00997 -0.00911 -1.84474 D73 0.09383 0.00002 0.00000 -0.00985 -0.00978 0.08405 D74 2.81344 0.00021 0.00000 -0.04353 -0.04315 2.77029 D75 1.28945 0.00056 0.00000 -0.01053 -0.00997 1.27948 D76 -3.06428 0.00018 0.00000 -0.01040 -0.01064 -3.07492 D77 -0.34466 0.00036 0.00000 -0.04408 -0.04401 -0.38867 D78 -0.04341 0.00043 0.00000 0.07000 0.07008 0.02667 D79 1.78965 0.00064 0.00000 0.06800 0.06843 1.85808 D80 -1.83652 0.00045 0.00000 0.02309 0.02393 -1.81258 D81 -1.83670 0.00016 0.00000 0.03158 0.03150 -1.80521 D82 -0.00365 0.00037 0.00000 0.02958 0.02986 0.02621 D83 2.65337 0.00018 0.00000 -0.01533 -0.01465 2.63873 D84 1.76327 -0.00004 0.00000 0.06734 0.06698 1.83024 D85 -2.68686 0.00017 0.00000 0.06534 0.06533 -2.62153 D86 -0.02984 -0.00002 0.00000 0.02043 0.02083 -0.00901 Item Value Threshold Converged? Maximum Force 0.010182 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.319878 0.001800 NO RMS Displacement 0.064637 0.001200 NO Predicted change in Energy=-1.953772D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211743 -1.819882 -0.808032 2 6 0 -2.261804 -2.696481 0.275316 3 6 0 -0.275137 -0.828408 0.203753 4 6 0 -1.202715 -0.849409 -0.833736 5 1 0 -2.803949 -2.017160 -1.697350 6 1 0 0.600766 -0.191188 0.105632 7 1 0 -2.969292 -3.521833 0.236688 8 6 0 -0.686353 -1.189555 1.618161 9 1 0 0.174760 -1.611658 2.147311 10 1 0 -0.943277 -0.266750 2.153849 11 6 0 -1.877805 -2.180767 1.652771 12 1 0 -1.664251 -3.012601 2.331797 13 1 0 -2.766084 -1.679196 2.058628 14 1 0 -1.005368 -0.297651 -1.749046 15 6 0 -0.646088 -4.280263 -1.444583 16 8 0 0.129939 -3.481507 -2.317299 17 6 0 1.032953 -2.725133 -1.560092 18 6 0 0.668244 -2.883841 -0.137449 19 6 0 -0.371006 -3.815330 -0.065646 20 1 0 1.404095 -2.685122 0.629683 21 1 0 -0.569719 -4.469642 0.773133 22 8 0 -1.372956 -5.146669 -1.842257 23 8 0 1.905455 -2.081146 -2.085941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394480 0.000000 3 C 2.399412 2.727943 0.000000 4 C 1.400221 2.400697 1.391843 0.000000 5 H 1.086515 2.155646 3.379677 2.161810 0.000000 6 H 3.376038 3.807834 1.087604 2.137337 4.263450 7 H 2.135873 1.087766 3.809737 3.377640 2.455989 8 C 2.934372 2.560489 1.516600 2.528661 4.020169 9 H 3.804314 3.258536 2.143200 3.371217 4.880426 10 H 3.576865 3.342304 2.136527 3.054908 4.621447 11 C 2.509443 1.520132 2.548936 2.900169 3.479630 12 H 3.403064 2.164744 3.350956 3.861737 4.303933 13 H 2.923153 2.114088 3.220128 3.390935 3.771343 14 H 2.158249 3.380985 2.151363 1.086819 2.488831 15 C 2.984954 2.841999 3.843166 3.528984 3.137179 16 O 3.243819 3.613635 3.682218 3.302252 3.337116 17 C 3.451540 3.771601 2.901691 3.007349 3.904085 18 C 3.142613 2.964905 2.287180 2.850301 3.903914 19 C 2.814473 2.223330 3.000579 3.174648 3.437308 20 H 3.986220 3.683005 2.539414 3.508119 4.854780 21 H 3.495361 2.501014 3.697237 4.011084 4.136391 22 O 3.583392 3.358212 4.902933 4.417301 3.444208 23 O 4.318870 4.829102 3.401034 3.570143 4.725842 6 7 8 9 10 6 H 0.000000 7 H 4.884228 0.000000 8 C 2.222871 3.543980 0.000000 9 H 2.523424 4.145397 1.095302 0.000000 10 H 2.566120 4.286702 1.097517 1.748951 0.000000 11 C 3.534880 2.234971 1.550244 2.186659 2.188123 12 H 4.248114 2.520304 2.188390 2.319189 2.844497 13 H 4.167019 2.599244 2.181523 2.942956 2.307964 14 H 2.455775 4.265616 3.497906 4.277957 3.903511 15 C 4.547345 2.966339 4.351379 4.549390 5.398641 16 O 4.113207 4.016181 4.626794 4.840567 5.610493 17 C 3.063053 4.458825 3.926233 3.964992 4.872627 18 C 2.704444 3.711965 2.790646 2.661223 3.833565 19 C 3.756072 2.632230 3.135178 3.170364 4.224461 20 H 2.672017 4.470016 2.753867 2.228629 3.698887 21 H 4.485617 2.635160 3.389195 3.257405 4.439620 22 O 5.678613 3.083893 5.301384 5.550531 6.321955 23 O 3.174452 5.588680 4.607904 4.597407 5.420622 11 12 13 14 15 11 C 0.000000 12 H 1.094819 0.000000 13 H 1.097876 1.751178 0.000000 14 H 3.984925 4.945538 4.416692 0.000000 15 C 3.939368 4.111529 4.851023 4.010359 0.000000 16 O 4.635129 5.005305 5.548334 3.427648 1.414872 17 C 4.369363 4.743874 5.349935 3.175393 2.291496 18 C 3.190857 3.399160 4.250710 3.476578 2.320789 19 C 2.809839 2.839821 3.848637 3.950989 1.480980 20 H 3.474472 3.524086 4.521523 4.142931 3.324200 21 H 2.779173 2.398000 3.776652 4.894556 2.227097 22 O 4.611581 4.697002 5.401952 4.863825 1.198809 23 O 5.319864 5.755590 6.257979 3.430342 3.428969 16 17 18 19 20 16 O 0.000000 17 C 1.400321 0.000000 18 C 2.323515 1.477198 0.000000 19 C 2.330735 2.322284 1.397450 0.000000 20 H 3.307930 2.221364 1.081415 2.216266 0.000000 21 H 3.319141 3.325027 2.208275 1.082202 2.664776 22 O 2.292842 3.425180 3.491885 2.435717 4.458892 23 O 2.273102 1.205195 2.443692 3.503036 2.826794 21 22 23 21 H 0.000000 22 O 2.818478 0.000000 23 O 4.472774 4.494975 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 0.903111 -0.668938 1.475671 2 6 0 1.262868 -1.365457 0.322411 3 6 0 1.359059 1.360451 0.279484 4 6 0 0.971249 0.729511 1.457933 5 1 0 0.390985 -1.181570 2.285270 6 1 0 1.254100 2.440674 0.208883 7 1 0 1.096913 -2.440211 0.297968 8 6 0 2.386713 0.725422 -0.637436 9 1 0 2.193460 1.040432 -1.668508 10 1 0 3.376568 1.125584 -0.383271 11 6 0 2.390897 -0.821712 -0.539386 12 1 0 2.364705 -1.268765 -1.538428 13 1 0 3.328276 -1.161871 -0.080097 14 1 0 0.502646 1.304535 2.252246 15 6 0 -1.521171 -1.138133 -0.201427 16 8 0 -2.071395 0.026384 0.384250 17 6 0 -1.493006 1.153160 -0.213028 18 6 0 -0.372181 0.688425 -1.055575 19 6 0 -0.373022 -0.708835 -1.032545 20 1 0 -0.009945 1.315332 -1.858838 21 1 0 -0.014411 -1.349260 -1.827791 22 8 0 -1.965896 -2.232263 0.004103 23 8 0 -1.909008 2.262349 0.008642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209470 0.8485751 0.6472100 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2132907121 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= 8.34D-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= 0.999921 0.012526 -0.000526 -0.000128 Ang= 1.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682599801 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001995668 0.001518465 0.001392523 2 6 0.001482008 0.000303477 -0.000107397 3 6 0.001322907 -0.000350551 0.001083027 4 6 -0.000032060 -0.001165313 -0.000874986 5 1 0.000427134 -0.000000144 -0.000301093 6 1 0.000719166 -0.000794905 -0.000172788 7 1 0.000846037 -0.000572621 0.001022679 8 6 0.003066385 -0.001565846 -0.001225975 9 1 -0.000267748 0.002014653 0.001688887 10 1 -0.000896026 0.000358644 -0.000971587 11 6 -0.002762972 -0.002033023 -0.000549942 12 1 -0.001036668 -0.000481133 -0.000004771 13 1 -0.000064536 0.000163360 0.000187179 14 1 -0.000045910 0.000098100 0.000150416 15 6 0.004752617 0.005780010 -0.000801709 16 8 -0.004837061 -0.005367832 0.004918404 17 6 0.002246291 0.002639920 -0.004551005 18 6 0.001279464 0.001291890 -0.001325564 19 6 0.000732270 0.001109961 0.000189400 20 1 -0.000326505 0.000845617 0.000193314 21 1 -0.000984053 -0.000311217 -0.000283676 22 8 -0.000805368 -0.000844361 -0.002857623 23 8 -0.002819704 -0.002637151 0.003202286 ------------------------------------------------------------------- Cartesian Forces: Max 0.005780010 RMS 0.001956993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213704 RMS 0.000941825 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03261 0.00095 0.00124 0.00884 0.01030 Eigenvalues --- 0.01194 0.01333 0.01482 0.01736 0.02176 Eigenvalues --- 0.02274 0.02534 0.02586 0.03032 0.03275 Eigenvalues --- 0.03366 0.03796 0.03843 0.03986 0.04086 Eigenvalues --- 0.04272 0.04293 0.04690 0.04954 0.05641 Eigenvalues --- 0.05919 0.06049 0.06748 0.06847 0.07428 Eigenvalues --- 0.08649 0.09540 0.10509 0.12020 0.12155 Eigenvalues --- 0.12302 0.12897 0.15233 0.17087 0.17542 Eigenvalues --- 0.21477 0.21996 0.22184 0.23018 0.23921 Eigenvalues --- 0.25986 0.26345 0.38435 0.38773 0.38964 Eigenvalues --- 0.39178 0.39221 0.39250 0.39363 0.39444 Eigenvalues --- 0.39516 0.39630 0.45271 0.49106 0.50768 Eigenvalues --- 0.60841 0.63090 0.65993 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D83 D85 1 0.57344 0.56288 -0.14371 0.13798 -0.13644 D32 D5 D77 D74 D66 1 0.13438 -0.13373 0.13257 0.13073 -0.12845 RFO step: Lambda0=7.952269739D-05 Lambda=-1.41780037D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02879348 RMS(Int)= 0.00084163 Iteration 2 RMS(Cart)= 0.00091812 RMS(Int)= 0.00018516 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00018516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63518 -0.00023 0.00000 -0.00662 -0.00657 2.62861 R2 2.64603 -0.00058 0.00000 0.00601 0.00607 2.65211 R3 2.05322 0.00002 0.00000 0.00036 0.00036 2.05358 R4 2.05558 -0.00015 0.00000 -0.00078 -0.00078 2.05480 R5 2.87263 -0.00133 0.00000 -0.00796 -0.00796 2.86468 R6 4.20148 -0.00054 0.00000 0.09994 0.09997 4.30145 R7 2.63020 0.00038 0.00000 0.00096 0.00097 2.63117 R8 2.05527 0.00013 0.00000 -0.00022 -0.00022 2.05505 R9 2.86596 0.00025 0.00000 -0.00085 -0.00084 2.86512 R10 4.32214 -0.00142 0.00000 -0.05871 -0.05879 4.26335 R11 2.05379 -0.00008 0.00000 -0.00028 -0.00028 2.05351 R12 2.06982 -0.00018 0.00000 0.00023 0.00023 2.07005 R13 2.07401 0.00004 0.00000 0.00097 0.00097 2.07498 R14 2.92954 0.00299 0.00000 0.00051 0.00054 2.93008 R15 2.06891 0.00015 0.00000 0.00046 0.00046 2.06937 R16 2.07469 0.00020 0.00000 0.00046 0.00046 2.07514 R17 2.67372 -0.00721 0.00000 -0.01866 -0.01873 2.65499 R18 2.79865 -0.00011 0.00000 -0.00522 -0.00513 2.79352 R19 2.26542 0.00204 0.00000 0.00622 0.00622 2.27164 R20 2.64622 0.00017 0.00000 0.00249 0.00237 2.64859 R21 2.79150 -0.00025 0.00000 0.00632 0.00630 2.79780 R22 2.27749 -0.00485 0.00000 -0.00388 -0.00388 2.27361 R23 2.64080 0.00031 0.00000 -0.00793 -0.00790 2.63290 R24 2.04358 0.00007 0.00000 0.00057 0.00057 2.04415 R25 2.04506 0.00015 0.00000 -0.00128 -0.00128 2.04378 A1 2.06669 0.00015 0.00000 -0.00043 -0.00057 2.06612 A2 2.09691 0.00026 0.00000 0.00108 0.00089 2.09781 A3 2.09855 -0.00052 0.00000 -0.00712 -0.00727 2.09128 A4 2.06318 0.00038 0.00000 0.01320 0.01306 2.07625 A5 2.07331 0.00019 0.00000 0.00421 0.00387 2.07718 A6 1.73825 -0.00057 0.00000 -0.00007 0.00008 1.73833 A7 2.04192 -0.00071 0.00000 0.00126 0.00087 2.04280 A8 1.73742 0.00004 0.00000 -0.01993 -0.01990 1.71751 A9 1.66580 0.00083 0.00000 -0.01949 -0.01957 1.64623 A10 2.06952 0.00015 0.00000 0.00802 0.00797 2.07749 A11 2.10701 -0.00070 0.00000 -0.01855 -0.01898 2.08804 A12 1.72149 -0.00052 0.00000 0.00986 0.01020 1.73169 A13 2.02865 0.00051 0.00000 0.00614 0.00658 2.03523 A14 1.75269 -0.00030 0.00000 -0.03716 -0.03717 1.71552 A15 1.60777 0.00092 0.00000 0.03659 0.03663 1.64440 A16 2.06806 0.00046 0.00000 -0.00020 -0.00023 2.06783 A17 2.09229 -0.00013 0.00000 -0.00045 -0.00043 2.09186 A18 2.09336 -0.00030 0.00000 0.00219 0.00219 2.09554 A19 1.90621 0.00057 0.00000 0.02226 0.02197 1.92818 A20 1.89489 -0.00041 0.00000 -0.02649 -0.02637 1.86853 A21 1.96218 -0.00010 0.00000 0.00861 0.00789 1.97008 A22 1.84655 -0.00036 0.00000 -0.00344 -0.00319 1.84336 A23 1.92521 0.00030 0.00000 0.01523 0.01484 1.94005 A24 1.92495 -0.00001 0.00000 -0.01723 -0.01719 1.90776 A25 1.97233 -0.00053 0.00000 -0.00321 -0.00356 1.96877 A26 1.93212 0.00018 0.00000 -0.00127 -0.00110 1.93102 A27 1.86041 -0.00024 0.00000 0.00190 0.00193 1.86234 A28 1.92809 0.00034 0.00000 0.01046 0.01049 1.93857 A29 1.91556 0.00052 0.00000 -0.00641 -0.00622 1.90934 A30 1.85007 -0.00027 0.00000 -0.00190 -0.00194 1.84813 A31 1.87047 0.00089 0.00000 0.00431 0.00444 1.87491 A32 2.13643 -0.00304 0.00000 -0.00911 -0.00917 2.12726 A33 2.27625 0.00215 0.00000 0.00483 0.00476 2.28101 A34 1.90190 0.00141 0.00000 0.00302 0.00289 1.90480 A35 1.87919 -0.00086 0.00000 -0.00327 -0.00333 1.87586 A36 2.11710 0.00177 0.00000 0.00906 0.00909 2.12619 A37 2.28677 -0.00091 0.00000 -0.00575 -0.00572 2.28105 A38 1.72031 0.00065 0.00000 -0.00061 -0.00058 1.71972 A39 1.85941 -0.00021 0.00000 0.01095 0.01066 1.87007 A40 1.58049 -0.00035 0.00000 -0.02652 -0.02634 1.55415 A41 1.88043 -0.00083 0.00000 -0.00330 -0.00316 1.87727 A42 2.08914 0.00057 0.00000 0.00420 0.00400 2.09314 A43 2.20443 0.00030 0.00000 0.00824 0.00817 2.21260 A44 1.71410 -0.00002 0.00000 -0.02147 -0.02135 1.69274 A45 1.88062 0.00050 0.00000 -0.01164 -0.01184 1.86878 A46 1.60004 -0.00062 0.00000 -0.02427 -0.02389 1.57616 A47 1.87502 -0.00058 0.00000 0.00312 0.00279 1.87780 A48 2.09180 0.00005 0.00000 0.00631 0.00533 2.09713 A49 2.18878 0.00063 0.00000 0.02101 0.02044 2.20922 D1 -3.01640 0.00058 0.00000 0.05638 0.05637 -2.96003 D2 0.61470 0.00109 0.00000 0.01541 0.01524 0.62995 D3 -1.16018 0.00040 0.00000 0.03717 0.03713 -1.12305 D4 -0.09315 -0.00010 0.00000 0.02238 0.02241 -0.07074 D5 -2.74523 0.00041 0.00000 -0.01859 -0.01871 -2.76394 D6 1.76307 -0.00028 0.00000 0.00317 0.00317 1.76624 D7 0.03053 -0.00025 0.00000 -0.01830 -0.01817 0.01235 D8 2.91363 -0.00016 0.00000 -0.01135 -0.01120 2.90243 D9 -2.89251 0.00033 0.00000 0.01468 0.01460 -2.87791 D10 -0.00941 0.00042 0.00000 0.02163 0.02157 0.01216 D11 -0.66434 -0.00058 0.00000 0.03034 0.03019 -0.63415 D12 -2.83757 -0.00078 0.00000 0.01992 0.01987 -2.81770 D13 1.44125 -0.00042 0.00000 0.02175 0.02165 1.46290 D14 2.96088 -0.00037 0.00000 -0.01344 -0.01352 2.94736 D15 0.78765 -0.00057 0.00000 -0.02386 -0.02384 0.76381 D16 -1.21671 -0.00021 0.00000 -0.02203 -0.02206 -1.23877 D17 1.15234 -0.00071 0.00000 0.01974 0.01961 1.17195 D18 -1.02089 -0.00091 0.00000 0.00932 0.00929 -1.01160 D19 -3.02525 -0.00055 0.00000 0.01115 0.01107 -3.01418 D20 -0.98057 0.00031 0.00000 -0.01426 -0.01434 -0.99491 D21 0.96276 -0.00019 0.00000 -0.02273 -0.02274 0.94002 D22 -3.08346 0.00037 0.00000 -0.01365 -0.01370 -3.09716 D23 1.13077 0.00055 0.00000 -0.00627 -0.00639 1.12438 D24 3.07410 0.00005 0.00000 -0.01473 -0.01478 3.05931 D25 -0.97212 0.00061 0.00000 -0.00566 -0.00575 -0.97787 D26 -3.08282 0.00003 0.00000 -0.01370 -0.01354 -3.09635 D27 -1.13949 -0.00047 0.00000 -0.02216 -0.02193 -1.16142 D28 1.09748 0.00009 0.00000 -0.01309 -0.01290 1.08458 D29 2.96565 -0.00011 0.00000 -0.00418 -0.00415 2.96150 D30 0.08271 -0.00023 0.00000 -0.01073 -0.01073 0.07197 D31 -0.60539 -0.00008 0.00000 -0.01405 -0.01380 -0.61919 D32 2.79485 -0.00020 0.00000 -0.02060 -0.02038 2.77447 D33 1.09954 0.00052 0.00000 0.03114 0.03107 1.13060 D34 -1.78341 0.00040 0.00000 0.02460 0.02448 -1.75893 D35 2.63574 0.00083 0.00000 0.09862 0.09859 2.73432 D36 -1.64180 0.00049 0.00000 0.09208 0.09185 -1.54995 D37 0.49280 0.00011 0.00000 0.05737 0.05725 0.55005 D38 -0.92572 0.00078 0.00000 0.08961 0.08969 -0.83603 D39 1.07993 0.00044 0.00000 0.08306 0.08295 1.16288 D40 -3.06866 0.00007 0.00000 0.04836 0.04835 -3.02031 D41 0.86692 0.00099 0.00000 0.06752 0.06786 0.93478 D42 2.87257 0.00065 0.00000 0.06097 0.06113 2.93369 D43 -1.27602 0.00028 0.00000 0.02627 0.02652 -1.24950 D44 0.94319 -0.00063 0.00000 -0.02020 -0.02032 0.92287 D45 -1.00249 0.00008 0.00000 -0.01946 -0.01967 -1.02216 D46 3.04049 -0.00005 0.00000 -0.02076 -0.02083 3.01965 D47 -1.17426 -0.00054 0.00000 -0.02095 -0.02109 -1.19535 D48 -3.11994 0.00017 0.00000 -0.02021 -0.02044 -3.14038 D49 0.92303 0.00004 0.00000 -0.02150 -0.02160 0.90143 D50 3.06401 -0.00123 0.00000 -0.03045 -0.03018 3.03383 D51 1.11834 -0.00052 0.00000 -0.02971 -0.02954 1.08880 D52 -1.12187 -0.00065 0.00000 -0.03100 -0.03070 -1.15257 D53 0.11848 -0.00007 0.00000 -0.06267 -0.06274 0.05573 D54 2.29390 0.00004 0.00000 -0.05864 -0.05873 2.23517 D55 -1.95542 0.00023 0.00000 -0.05863 -0.05869 -2.01410 D56 -2.01374 -0.00094 0.00000 -0.10828 -0.10835 -2.12208 D57 0.16169 -0.00083 0.00000 -0.10426 -0.10434 0.05735 D58 2.19556 -0.00064 0.00000 -0.10425 -0.10429 2.09126 D59 2.23598 -0.00068 0.00000 -0.10288 -0.10287 2.13311 D60 -1.87177 -0.00056 0.00000 -0.09885 -0.09887 -1.97064 D61 0.16209 -0.00038 0.00000 -0.09884 -0.09882 0.06327 D62 0.18085 -0.00006 0.00000 -0.02076 -0.02080 0.16006 D63 -2.96888 -0.00002 0.00000 -0.01750 -0.01750 -2.98639 D64 1.82170 0.00051 0.00000 -0.00070 -0.00077 1.82093 D65 -0.12614 0.00013 0.00000 0.01953 0.01961 -0.10653 D66 -2.77355 -0.00022 0.00000 -0.04059 -0.04038 -2.81393 D67 -1.31086 0.00049 0.00000 -0.00423 -0.00437 -1.31523 D68 3.02448 0.00012 0.00000 0.01601 0.01601 3.04049 D69 0.37707 -0.00023 0.00000 -0.04411 -0.04398 0.33309 D70 -0.16535 0.00003 0.00000 0.01433 0.01436 -0.15099 D71 2.99158 -0.00021 0.00000 0.01150 0.01160 3.00318 D72 -1.84474 0.00004 0.00000 -0.01265 -0.01237 -1.85710 D73 0.08405 -0.00016 0.00000 -0.00192 -0.00191 0.08214 D74 2.77029 -0.00005 0.00000 0.01785 0.01798 2.78828 D75 1.27948 0.00035 0.00000 -0.00926 -0.00909 1.27039 D76 -3.07492 0.00014 0.00000 0.00147 0.00137 -3.07355 D77 -0.38867 0.00025 0.00000 0.02124 0.02126 -0.36741 D78 0.02667 0.00017 0.00000 0.01881 0.01874 0.04541 D79 1.85808 0.00011 0.00000 -0.00888 -0.00891 1.84917 D80 -1.81258 0.00025 0.00000 0.04975 0.05008 -1.76250 D81 -1.80521 -0.00015 0.00000 0.01629 0.01628 -1.78892 D82 0.02621 -0.00021 0.00000 -0.01140 -0.01137 0.01484 D83 2.63873 -0.00007 0.00000 0.04723 0.04762 2.68635 D84 1.83024 -0.00033 0.00000 -0.00348 -0.00364 1.82660 D85 -2.62153 -0.00039 0.00000 -0.03117 -0.03130 -2.65282 D86 -0.00901 -0.00024 0.00000 0.02746 0.02770 0.01869 Item Value Threshold Converged? Maximum Force 0.007214 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.127207 0.001800 NO RMS Displacement 0.028733 0.001200 NO Predicted change in Energy=-7.947414D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220263 -1.799165 -0.795174 2 6 0 -2.279525 -2.682697 0.277554 3 6 0 -0.250144 -0.860091 0.209085 4 6 0 -1.180876 -0.856656 -0.826470 5 1 0 -2.807405 -1.986103 -1.690299 6 1 0 0.648372 -0.255040 0.113112 7 1 0 -2.969745 -3.521616 0.231174 8 6 0 -0.698605 -1.191049 1.619079 9 1 0 0.146128 -1.553961 2.214627 10 1 0 -1.007655 -0.247780 2.088554 11 6 0 -1.880927 -2.193497 1.655893 12 1 0 -1.660236 -3.038510 2.316505 13 1 0 -2.764044 -1.700317 2.083377 14 1 0 -0.974429 -0.309230 -1.742197 15 6 0 -0.642357 -4.281619 -1.439496 16 8 0 0.115532 -3.491126 -2.319628 17 6 0 1.021579 -2.719222 -1.579593 18 6 0 0.680681 -2.883875 -0.148284 19 6 0 -0.341785 -3.826693 -0.065460 20 1 0 1.417348 -2.659108 0.611267 21 1 0 -0.562629 -4.465462 0.778871 22 8 0 -1.378908 -5.145069 -1.835714 23 8 0 1.878558 -2.063307 -2.111493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391002 0.000000 3 C 2.402450 2.728547 0.000000 4 C 1.403435 2.400068 1.392354 0.000000 5 H 1.086707 2.153218 3.378631 2.160428 0.000000 6 H 3.382066 3.806986 1.087487 2.142639 4.265122 7 H 2.140549 1.087354 3.805316 3.379449 2.464998 8 C 2.917852 2.554214 1.516157 2.514978 4.003889 9 H 3.836512 3.303042 2.158861 3.390493 4.915135 10 H 3.491862 3.290319 2.116873 2.982968 4.532174 11 C 2.505669 1.515921 2.555519 2.905055 3.478272 12 H 3.395902 2.160426 3.342916 3.855978 4.298609 13 H 2.931130 2.112067 3.246328 3.418391 3.784731 14 H 2.160755 3.378760 2.153031 1.086670 2.484833 15 C 3.011231 2.860967 3.818180 3.520820 3.165395 16 O 3.262304 3.624253 3.667486 3.294029 3.347343 17 C 3.459965 3.787825 2.876285 2.981133 3.900107 18 C 3.163944 2.997438 2.256069 2.834599 3.917978 19 C 2.858676 2.276230 2.980688 3.178731 3.479534 20 H 3.993719 3.711980 2.485707 3.473714 4.857847 21 H 3.512052 2.525332 3.663469 3.997854 4.157288 22 O 3.603564 3.367535 4.880200 4.410020 3.469988 23 O 4.313097 4.835375 3.371081 3.530925 4.705488 6 7 8 9 10 6 H 0.000000 7 H 4.875985 0.000000 8 C 2.226746 3.537781 0.000000 9 H 2.521073 4.185022 1.095425 0.000000 10 H 2.577760 4.244722 1.098032 1.747346 0.000000 11 C 3.540500 2.231424 1.550529 2.197758 2.176146 12 H 4.234657 2.509344 2.196417 2.340345 2.875065 13 H 4.197065 2.605783 2.177376 2.916805 2.279209 14 H 2.465480 4.265548 3.485952 4.296680 3.831388 15 C 4.504432 2.964030 4.348524 4.627573 5.371446 16 O 4.083429 4.003305 4.633204 4.930822 5.586851 17 C 3.012761 4.455713 3.940286 4.064524 4.866325 18 C 2.641997 3.725092 2.809210 2.763650 3.847456 19 C 3.710661 2.662186 3.148271 3.256096 4.229867 20 H 2.572747 4.487201 2.765527 2.325535 3.725254 21 H 4.431413 2.642919 3.383226 3.322735 4.438711 22 O 5.640937 3.072196 5.294590 5.623793 6.286585 23 O 3.119624 5.578601 4.617334 4.687863 5.409876 11 12 13 14 15 11 C 0.000000 12 H 1.095062 0.000000 13 H 1.098119 1.750286 0.000000 14 H 3.989889 4.938862 4.446669 0.000000 15 C 3.933922 4.085209 4.855441 3.997721 0.000000 16 O 4.634054 4.985171 5.557464 3.412609 1.404958 17 C 4.378276 4.740639 5.365302 3.133457 2.286786 18 C 3.208351 3.402791 4.271681 3.450905 2.317616 19 C 2.828311 2.834307 3.873798 3.947687 1.478268 20 H 3.490939 3.538828 4.535464 4.096500 3.328746 21 H 2.769279 2.367541 3.767492 4.878487 2.227399 22 O 4.599470 4.664510 5.398537 4.853626 1.202100 23 O 5.323897 5.751630 6.267572 3.369377 3.424544 16 17 18 19 20 16 O 0.000000 17 C 1.401573 0.000000 18 C 2.324410 1.480530 0.000000 19 C 2.324439 2.319020 1.393271 0.000000 20 H 3.313174 2.227131 1.081718 2.217152 0.000000 21 H 3.318122 3.334880 2.215143 1.081524 2.685390 22 O 2.281020 3.422377 3.493183 2.438758 4.470656 23 O 2.278212 1.203144 2.441809 3.496528 2.825086 21 22 23 21 H 0.000000 22 O 2.822097 0.000000 23 O 4.481512 4.492705 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 0.926593 -0.645688 1.488310 2 6 0 1.287494 -1.357514 0.349039 3 6 0 1.326682 1.368637 0.241638 4 6 0 0.954159 0.756479 1.435430 5 1 0 0.413783 -1.145692 2.305594 6 1 0 1.190248 2.442150 0.134016 7 1 0 1.108501 -2.429624 0.319366 8 6 0 2.389985 0.728524 -0.629209 9 1 0 2.285446 1.060348 -1.667920 10 1 0 3.359873 1.116687 -0.291095 11 6 0 2.395791 -0.819069 -0.534009 12 1 0 2.352623 -1.274890 -1.528757 13 1 0 3.343164 -1.153646 -0.090831 14 1 0 0.472511 1.336892 2.217726 15 6 0 -1.510871 -1.146339 -0.207460 16 8 0 -2.072918 -0.000348 0.379663 17 6 0 -1.505622 1.140439 -0.204451 18 6 0 -0.385465 0.690764 -1.061777 19 6 0 -0.382131 -0.702473 -1.052565 20 1 0 -0.016786 1.334011 -1.849446 21 1 0 0.005113 -1.351191 -1.826452 22 8 0 -1.942509 -2.247234 0.008789 23 8 0 -1.921344 2.245382 0.027565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2219860 0.8485453 0.6472333 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3076353993 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= 8.22D-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= 0.999990 0.001920 0.000016 -0.003969 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683256255 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000870756 -0.000308466 -0.000467471 2 6 -0.000112819 0.000170846 0.000377263 3 6 -0.000006379 -0.000578486 0.000029049 4 6 -0.000186852 0.000114349 0.000170794 5 1 0.000080961 0.000076138 -0.000061301 6 1 -0.000285355 0.000327756 0.000004337 7 1 -0.000133276 0.000105123 0.000484129 8 6 0.002352197 0.002483451 0.000042785 9 1 0.000122226 0.000333877 -0.000075497 10 1 0.000199719 0.000054067 -0.000016359 11 6 -0.002298753 -0.002716541 -0.000332910 12 1 -0.000334174 -0.000113683 -0.000001394 13 1 0.000034387 -0.000252822 0.000309823 14 1 0.000111913 -0.000229466 -0.000075865 15 6 0.000376507 0.000100045 -0.000877811 16 8 -0.000226136 -0.000331314 0.002274018 17 6 0.000576335 0.000455303 -0.001893886 18 6 0.000352869 0.001366681 -0.000206365 19 6 -0.000491653 0.000066402 -0.000410297 20 1 0.000053045 -0.000328918 -0.000004487 21 1 -0.000153511 -0.000201709 -0.000101789 22 8 0.000745280 0.001096292 -0.000275375 23 8 -0.001647286 -0.001688925 0.001108610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716541 RMS 0.000840889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510828 RMS 0.000461754 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03250 0.00057 0.00291 0.00872 0.01017 Eigenvalues --- 0.01200 0.01354 0.01500 0.01724 0.02168 Eigenvalues --- 0.02298 0.02522 0.02623 0.03014 0.03260 Eigenvalues --- 0.03354 0.03809 0.03843 0.03988 0.04073 Eigenvalues --- 0.04250 0.04278 0.04765 0.04948 0.05631 Eigenvalues --- 0.05917 0.06099 0.06810 0.06868 0.07420 Eigenvalues --- 0.08639 0.09534 0.10481 0.12022 0.12070 Eigenvalues --- 0.12312 0.12889 0.15330 0.17119 0.17902 Eigenvalues --- 0.21559 0.21891 0.22199 0.23045 0.23860 Eigenvalues --- 0.25978 0.26391 0.38435 0.38773 0.38964 Eigenvalues --- 0.39177 0.39220 0.39250 0.39364 0.39444 Eigenvalues --- 0.39516 0.39631 0.45270 0.49068 0.50739 Eigenvalues --- 0.60883 0.63238 0.66054 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D85 1 0.57291 0.56285 -0.14551 0.14030 -0.13714 D5 D32 D77 D74 D66 1 -0.13469 0.13392 0.13167 0.12909 -0.12840 RFO step: Lambda0=1.418082859D-06 Lambda=-2.59614970D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02780611 RMS(Int)= 0.00031720 Iteration 2 RMS(Cart)= 0.00043841 RMS(Int)= 0.00008764 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62861 0.00028 0.00000 0.00008 0.00007 2.62868 R2 2.65211 -0.00016 0.00000 0.00010 0.00012 2.65223 R3 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 R4 2.05480 -0.00002 0.00000 0.00023 0.00023 2.05503 R5 2.86468 -0.00032 0.00000 -0.00280 -0.00280 2.86188 R6 4.30145 -0.00043 0.00000 -0.01036 -0.01042 4.29103 R7 2.63117 -0.00015 0.00000 -0.00184 -0.00181 2.62935 R8 2.05505 -0.00005 0.00000 0.00001 0.00001 2.05507 R9 2.86512 -0.00011 0.00000 -0.00335 -0.00330 2.86182 R10 4.26335 -0.00009 0.00000 0.02204 0.02205 4.28541 R11 2.05351 -0.00003 0.00000 0.00003 0.00003 2.05354 R12 2.07005 -0.00006 0.00000 -0.00032 -0.00032 2.06974 R13 2.07498 -0.00001 0.00000 -0.00008 -0.00008 2.07490 R14 2.93008 0.00351 0.00000 0.01697 0.01703 2.94711 R15 2.06937 0.00002 0.00000 0.00016 0.00016 2.06952 R16 2.07514 -0.00002 0.00000 -0.00005 -0.00005 2.07510 R17 2.65499 -0.00199 0.00000 -0.00909 -0.00905 2.64593 R18 2.79352 -0.00014 0.00000 0.00182 0.00181 2.79533 R19 2.27164 -0.00116 0.00000 -0.00104 -0.00104 2.27060 R20 2.64859 -0.00151 0.00000 -0.00311 -0.00307 2.64551 R21 2.79780 -0.00034 0.00000 -0.00084 -0.00085 2.79694 R22 2.27361 -0.00258 0.00000 -0.00311 -0.00311 2.27050 R23 2.63290 0.00055 0.00000 0.00021 0.00009 2.63299 R24 2.04415 -0.00003 0.00000 -0.00004 -0.00004 2.04411 R25 2.04378 0.00007 0.00000 0.00022 0.00022 2.04401 A1 2.06612 0.00029 0.00000 0.00160 0.00150 2.06763 A2 2.09781 -0.00003 0.00000 -0.00081 -0.00077 2.09704 A3 2.09128 -0.00024 0.00000 -0.00110 -0.00105 2.09023 A4 2.07625 0.00015 0.00000 -0.00012 -0.00012 2.07613 A5 2.07718 0.00028 0.00000 0.00843 0.00836 2.08554 A6 1.73833 -0.00057 0.00000 -0.01023 -0.01022 1.72811 A7 2.04280 -0.00036 0.00000 -0.00677 -0.00668 2.03612 A8 1.71751 0.00013 0.00000 0.00469 0.00479 1.72231 A9 1.64623 0.00028 0.00000 0.00220 0.00206 1.64829 A10 2.07749 -0.00009 0.00000 -0.00198 -0.00198 2.07552 A11 2.08804 0.00027 0.00000 -0.00013 -0.00023 2.08781 A12 1.73169 -0.00044 0.00000 -0.00404 -0.00405 1.72764 A13 2.03523 -0.00018 0.00000 0.00025 0.00033 2.03555 A14 1.71552 0.00024 0.00000 0.00539 0.00545 1.72097 A15 1.64440 0.00021 0.00000 0.00328 0.00321 1.64761 A16 2.06783 0.00024 0.00000 0.00093 0.00087 2.06870 A17 2.09186 -0.00014 0.00000 -0.00177 -0.00176 2.09010 A18 2.09554 -0.00011 0.00000 0.00019 0.00023 2.09577 A19 1.92818 -0.00011 0.00000 0.00107 0.00117 1.92935 A20 1.86853 0.00011 0.00000 0.00028 0.00037 1.86889 A21 1.97008 -0.00038 0.00000 -0.00242 -0.00273 1.96735 A22 1.84336 -0.00015 0.00000 0.00084 0.00079 1.84415 A23 1.94005 0.00036 0.00000 0.00006 0.00015 1.94020 A24 1.90776 0.00019 0.00000 0.00040 0.00049 1.90825 A25 1.96877 -0.00046 0.00000 0.00008 -0.00028 1.96848 A26 1.93102 0.00001 0.00000 -0.00161 -0.00149 1.92953 A27 1.86234 0.00020 0.00000 0.00401 0.00412 1.86646 A28 1.93857 0.00046 0.00000 0.00083 0.00091 1.93949 A29 1.90934 0.00003 0.00000 -0.00112 -0.00099 1.90835 A30 1.84813 -0.00024 0.00000 -0.00222 -0.00227 1.84586 A31 1.87491 0.00001 0.00000 0.00033 0.00028 1.87518 A32 2.12726 -0.00077 0.00000 -0.00160 -0.00158 2.12568 A33 2.28101 0.00077 0.00000 0.00126 0.00129 2.28230 A34 1.90480 0.00076 0.00000 0.00289 0.00291 1.90771 A35 1.87586 0.00001 0.00000 -0.00045 -0.00051 1.87535 A36 2.12619 -0.00007 0.00000 -0.00104 -0.00102 2.12517 A37 2.28105 0.00006 0.00000 0.00154 0.00157 2.28262 A38 1.71972 0.00021 0.00000 -0.00981 -0.00970 1.71002 A39 1.87007 0.00000 0.00000 -0.00050 -0.00079 1.86927 A40 1.55415 0.00010 0.00000 0.00965 0.00980 1.56395 A41 1.87727 -0.00044 0.00000 -0.00125 -0.00120 1.87607 A42 2.09314 0.00019 0.00000 0.00305 0.00308 2.09621 A43 2.21260 0.00012 0.00000 -0.00210 -0.00215 2.21044 A44 1.69274 0.00007 0.00000 0.01439 0.01457 1.70731 A45 1.86878 0.00018 0.00000 0.00225 0.00191 1.87069 A46 1.57616 -0.00020 0.00000 -0.01144 -0.01132 1.56484 A47 1.87780 -0.00034 0.00000 -0.00092 -0.00091 1.87689 A48 2.09713 0.00008 0.00000 -0.00236 -0.00233 2.09480 A49 2.20922 0.00026 0.00000 0.00179 0.00177 2.21099 D1 -2.96003 -0.00005 0.00000 -0.00729 -0.00728 -2.96731 D2 0.62995 -0.00013 0.00000 -0.00930 -0.00939 0.62055 D3 -1.12305 -0.00020 0.00000 -0.00810 -0.00794 -1.13100 D4 -0.07074 0.00003 0.00000 -0.00880 -0.00883 -0.07957 D5 -2.76394 -0.00005 0.00000 -0.01081 -0.01095 -2.77489 D6 1.76624 -0.00012 0.00000 -0.00961 -0.00950 1.75674 D7 0.01235 0.00010 0.00000 -0.00941 -0.00947 0.00289 D8 2.90243 0.00000 0.00000 -0.01228 -0.01236 2.89007 D9 -2.87791 0.00000 0.00000 -0.00795 -0.00796 -2.88587 D10 0.01216 -0.00011 0.00000 -0.01082 -0.01085 0.00132 D11 -0.63415 0.00043 0.00000 0.03929 0.03930 -0.59486 D12 -2.81770 0.00016 0.00000 0.03939 0.03946 -2.77824 D13 1.46290 0.00033 0.00000 0.04061 0.04063 1.50353 D14 2.94736 0.00022 0.00000 0.03573 0.03568 2.98303 D15 0.76381 -0.00005 0.00000 0.03583 0.03584 0.79965 D16 -1.23877 0.00012 0.00000 0.03705 0.03701 -1.20177 D17 1.17195 -0.00001 0.00000 0.03046 0.03037 1.20231 D18 -1.01160 -0.00028 0.00000 0.03056 0.03053 -0.98107 D19 -3.01418 -0.00011 0.00000 0.03178 0.03170 -2.98249 D20 -0.99491 0.00023 0.00000 0.03203 0.03200 -0.96291 D21 0.94002 -0.00007 0.00000 0.03700 0.03705 0.97707 D22 -3.09716 0.00018 0.00000 0.03495 0.03496 -3.06221 D23 1.12438 0.00027 0.00000 0.03042 0.03041 1.15479 D24 3.05931 -0.00002 0.00000 0.03540 0.03546 3.09477 D25 -0.97787 0.00022 0.00000 0.03335 0.03337 -0.94450 D26 -3.09635 -0.00001 0.00000 0.02472 0.02480 -3.07155 D27 -1.16142 -0.00031 0.00000 0.02970 0.02985 -1.13157 D28 1.08458 -0.00007 0.00000 0.02765 0.02776 1.11234 D29 2.96150 0.00002 0.00000 0.00423 0.00419 2.96569 D30 0.07197 0.00013 0.00000 0.00740 0.00738 0.07935 D31 -0.61919 -0.00002 0.00000 -0.00041 -0.00042 -0.61962 D32 2.77447 0.00008 0.00000 0.00276 0.00277 2.77723 D33 1.13060 0.00004 0.00000 0.00097 0.00085 1.13145 D34 -1.75893 0.00014 0.00000 0.00413 0.00404 -1.75489 D35 2.73432 0.00000 0.00000 0.02804 0.02799 2.76232 D36 -1.54995 -0.00018 0.00000 0.02973 0.02973 -1.52022 D37 0.55005 -0.00011 0.00000 0.02895 0.02894 0.57899 D38 -0.83603 -0.00003 0.00000 0.02296 0.02292 -0.81311 D39 1.16288 -0.00021 0.00000 0.02465 0.02466 1.18754 D40 -3.02031 -0.00013 0.00000 0.02387 0.02387 -2.99644 D41 0.93478 0.00032 0.00000 0.03082 0.03085 0.96563 D42 2.93369 0.00014 0.00000 0.03251 0.03258 2.96628 D43 -1.24950 0.00022 0.00000 0.03174 0.03180 -1.21770 D44 0.92287 -0.00027 0.00000 0.02759 0.02758 0.95045 D45 -1.02216 0.00012 0.00000 0.03291 0.03286 -0.98930 D46 3.01965 -0.00005 0.00000 0.03160 0.03159 3.05124 D47 -1.19535 -0.00013 0.00000 0.02925 0.02924 -1.16611 D48 -3.14038 0.00026 0.00000 0.03458 0.03452 -3.10586 D49 0.90143 0.00009 0.00000 0.03326 0.03324 0.93468 D50 3.03383 -0.00002 0.00000 0.02747 0.02735 3.06118 D51 1.08880 0.00037 0.00000 0.03279 0.03263 1.12143 D52 -1.15257 0.00020 0.00000 0.03148 0.03135 -1.12121 D53 0.05573 -0.00013 0.00000 -0.04512 -0.04511 0.01063 D54 2.23517 -0.00011 0.00000 -0.04655 -0.04659 2.18858 D55 -2.01410 -0.00012 0.00000 -0.04945 -0.04943 -2.06353 D56 -2.12208 0.00002 0.00000 -0.04474 -0.04470 -2.16678 D57 0.05735 0.00005 0.00000 -0.04617 -0.04618 0.01117 D58 2.09126 0.00004 0.00000 -0.04907 -0.04902 2.04225 D59 2.13311 -0.00011 0.00000 -0.04604 -0.04604 2.08707 D60 -1.97064 -0.00009 0.00000 -0.04747 -0.04753 -2.01817 D61 0.06327 -0.00010 0.00000 -0.05037 -0.05037 0.01291 D62 0.16006 0.00006 0.00000 -0.00533 -0.00540 0.15466 D63 -2.98639 0.00007 0.00000 -0.00780 -0.00789 -2.99427 D64 1.82093 0.00024 0.00000 0.01743 0.01722 1.83815 D65 -0.10653 0.00010 0.00000 0.00970 0.00975 -0.09678 D66 -2.81393 0.00005 0.00000 0.01219 0.01220 -2.80174 D67 -1.31523 0.00023 0.00000 0.02020 0.02002 -1.29522 D68 3.04049 0.00009 0.00000 0.01248 0.01255 3.05304 D69 0.33309 0.00005 0.00000 0.01496 0.01500 0.34809 D70 -0.15099 -0.00015 0.00000 -0.00070 -0.00064 -0.15164 D71 3.00318 -0.00023 0.00000 -0.00440 -0.00431 2.99887 D72 -1.85710 0.00014 0.00000 0.01125 0.01145 -1.84566 D73 0.08214 0.00010 0.00000 0.00646 0.00643 0.08858 D74 2.78828 -0.00014 0.00000 0.00514 0.00513 2.79341 D75 1.27039 0.00023 0.00000 0.01537 0.01554 1.28593 D76 -3.07355 0.00020 0.00000 0.01058 0.01052 -3.06302 D77 -0.36741 -0.00005 0.00000 0.00926 0.00923 -0.35819 D78 0.04541 -0.00009 0.00000 -0.03828 -0.03833 0.00708 D79 1.84917 -0.00007 0.00000 -0.02163 -0.02159 1.82758 D80 -1.76250 -0.00009 0.00000 -0.02573 -0.02564 -1.78814 D81 -1.78892 -0.00015 0.00000 -0.02654 -0.02663 -1.81555 D82 0.01484 -0.00014 0.00000 -0.00989 -0.00989 0.00495 D83 2.68635 -0.00016 0.00000 -0.01398 -0.01393 2.67242 D84 1.82660 0.00011 0.00000 -0.02680 -0.02693 1.79967 D85 -2.65282 0.00012 0.00000 -0.01015 -0.01019 -2.66302 D86 0.01869 0.00010 0.00000 -0.01424 -0.01424 0.00445 Item Value Threshold Converged? Maximum Force 0.003511 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.119123 0.001800 NO RMS Displacement 0.027812 0.001200 NO Predicted change in Energy=-1.377672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226506 -1.808734 -0.786538 2 6 0 -2.281313 -2.683743 0.293437 3 6 0 -0.253556 -0.856748 0.199485 4 6 0 -1.185380 -0.868715 -0.833732 5 1 0 -2.819176 -2.002398 -1.676582 6 1 0 0.643098 -0.250862 0.091978 7 1 0 -2.979191 -3.517118 0.260883 8 6 0 -0.700014 -1.163398 1.613728 9 1 0 0.149540 -1.490924 2.222476 10 1 0 -1.035855 -0.217222 2.058190 11 6 0 -1.863612 -2.200425 1.666557 12 1 0 -1.607929 -3.048025 2.311183 13 1 0 -2.746241 -1.733685 2.123648 14 1 0 -0.978644 -0.338977 -1.759760 15 6 0 -0.646821 -4.260752 -1.467245 16 8 0 0.136521 -3.474782 -2.321116 17 6 0 1.041498 -2.725418 -1.559986 18 6 0 0.674306 -2.898491 -0.136664 19 6 0 -0.358506 -3.832065 -0.081167 20 1 0 1.397922 -2.689232 0.639649 21 1 0 -0.594911 -4.485562 0.747690 22 8 0 -1.394624 -5.101362 -1.889015 23 8 0 1.918058 -2.082553 -2.071811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391039 0.000000 3 C 2.402301 2.731033 0.000000 4 C 1.403498 2.401230 1.391394 0.000000 5 H 1.086712 2.152789 3.378542 2.159843 0.000000 6 H 3.381328 3.809420 1.087494 2.140564 4.264156 7 H 2.140607 1.087477 3.809255 3.380825 2.464498 8 C 2.916833 2.560298 1.514412 2.512465 4.002613 9 H 3.847176 3.324614 2.158045 3.392575 4.927224 10 H 3.470308 3.278604 2.115601 2.968167 4.507284 11 C 2.510535 1.514441 2.559306 2.912884 3.482657 12 H 3.393280 2.158111 3.330958 3.849470 4.296827 13 H 2.957184 2.113868 3.268776 3.454063 3.810416 14 H 2.159747 3.377942 2.152320 1.086688 2.482226 15 C 2.995190 2.873765 3.810498 3.492463 3.140559 16 O 3.273308 3.647952 3.655092 3.278920 3.364444 17 C 3.481147 3.804995 2.874862 2.988942 3.929523 18 C 3.166168 2.994460 2.267739 2.839776 3.921575 19 C 2.842681 2.270717 2.990366 3.167256 3.456577 20 H 3.993215 3.695493 2.505817 3.486916 4.860101 21 H 3.490181 2.509352 3.685830 3.991382 4.121960 22 O 3.570558 3.375529 4.866273 4.367231 3.417316 23 O 4.347909 4.857010 3.373024 3.554936 4.754368 6 7 8 9 10 6 H 0.000000 7 H 4.880362 0.000000 8 C 2.225398 3.544691 0.000000 9 H 2.514035 4.212157 1.095258 0.000000 10 H 2.585730 4.230387 1.097990 1.747703 0.000000 11 C 3.544529 2.225784 1.559543 2.205724 2.184411 12 H 4.220913 2.510804 2.205123 2.349708 2.899089 13 H 4.220671 2.589360 2.184557 2.907619 2.286780 14 H 2.463076 4.264477 3.483924 4.296276 3.820319 15 C 4.491580 2.996560 4.369077 4.681899 5.378678 16 O 4.058732 4.046749 4.639536 4.957831 5.582516 17 C 3.001856 4.484227 3.942745 4.077571 4.868022 18 C 2.657667 3.726766 2.821910 2.796813 3.864096 19 C 3.722661 2.661612 3.179793 3.323525 4.254731 20 H 2.610623 4.470792 2.770981 2.345152 3.747847 21 H 4.460416 2.619095 3.434799 3.420096 4.486709 22 O 5.621743 3.105277 5.315944 5.685426 6.289989 23 O 3.108473 5.610926 4.613280 4.681729 5.409434 11 12 13 14 15 11 C 0.000000 12 H 1.095144 0.000000 13 H 1.098094 1.748831 0.000000 14 H 3.998475 4.930265 4.488927 0.000000 15 C 3.942873 4.083008 4.867046 3.946644 0.000000 16 O 4.639618 4.968241 5.576527 3.375202 1.400168 17 C 4.373312 4.702072 5.375840 3.133048 2.283916 18 C 3.190600 3.350061 4.262150 3.452217 2.317667 19 C 2.825266 2.810536 3.868550 3.924781 1.479226 20 H 3.454139 3.458019 4.504376 4.114478 3.330113 21 H 2.770518 2.353131 3.754238 4.860939 2.226920 22 O 4.612752 4.680102 5.410136 4.782265 1.201551 23 O 5.318864 5.707482 6.283253 3.395338 3.418867 16 17 18 19 20 16 O 0.000000 17 C 1.399946 0.000000 18 C 2.322317 1.480078 0.000000 19 C 2.321653 2.317668 1.393320 0.000000 20 H 3.312756 2.228619 1.081698 2.216006 0.000000 21 H 3.312739 3.331863 2.216255 1.081642 2.685118 22 O 2.275276 3.418781 3.493401 2.439871 4.473347 23 O 2.274715 1.201498 2.440793 3.493737 2.826768 21 22 23 21 H 0.000000 22 O 2.823290 0.000000 23 O 4.476500 4.485586 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 0.932538 -0.692454 1.465277 2 6 0 1.307206 -1.365240 0.306842 3 6 0 1.315156 1.365708 0.286880 4 6 0 0.938412 0.710997 1.455380 5 1 0 0.423894 -1.224132 2.264992 6 1 0 1.165477 2.440425 0.214601 7 1 0 1.150733 -2.439799 0.248160 8 6 0 2.398328 0.770855 -0.588523 9 1 0 2.319614 1.154354 -1.611423 10 1 0 3.359782 1.139177 -0.207041 11 6 0 2.398822 -0.788581 -0.570295 12 1 0 2.331731 -1.195174 -1.584949 13 1 0 3.355507 -1.147264 -0.167911 14 1 0 0.435309 1.258011 2.248193 15 6 0 -1.511379 -1.141604 -0.207055 16 8 0 -2.074531 0.001108 0.373924 17 6 0 -1.508239 1.142309 -0.206439 18 6 0 -0.383223 0.695414 -1.058057 19 6 0 -0.383147 -0.697901 -1.054600 20 1 0 -0.006881 1.339170 -1.841649 21 1 0 -0.003434 -1.345931 -1.832948 22 8 0 -1.939543 -2.241832 0.016326 23 8 0 -1.930748 2.243742 0.021441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241278 0.8472038 0.6462406 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2450811552 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= 8.27D-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= 0.999967 -0.007879 0.000593 -0.001658 Ang= -0.93 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683387712 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363492 0.000140744 -0.000094717 2 6 -0.000395891 0.000184578 -0.000274820 3 6 -0.000094733 0.000398198 -0.000368718 4 6 -0.000094505 -0.000176170 -0.000046697 5 1 -0.000003928 -0.000012031 0.000040538 6 1 0.000029988 -0.000013078 0.000016322 7 1 0.000065659 -0.000078030 0.000033402 8 6 -0.000363702 -0.000600851 0.000269744 9 1 -0.000040532 0.000016181 -0.000026388 10 1 -0.000073201 -0.000019993 -0.000063909 11 6 0.000635601 0.000158910 0.000254907 12 1 -0.000069742 0.000012867 0.000036138 13 1 0.000123006 -0.000009447 0.000073378 14 1 0.000021433 -0.000003846 0.000015357 15 6 0.000141048 0.000210488 0.000072566 16 8 -0.000170450 0.000191153 0.000091291 17 6 -0.000215292 -0.000267434 0.000159213 18 6 0.000042630 0.000308339 -0.000053931 19 6 -0.000213671 -0.000326046 0.000231484 20 1 0.000039075 0.000065481 -0.000103268 21 1 0.000052361 -0.000066150 -0.000022658 22 8 -0.000163792 -0.000224273 -0.000161123 23 8 0.000385147 0.000110409 -0.000078111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635601 RMS 0.000200495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000492023 RMS 0.000088959 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03217 0.00006 0.00311 0.00923 0.01038 Eigenvalues --- 0.01186 0.01352 0.01512 0.01709 0.02167 Eigenvalues --- 0.02301 0.02515 0.02627 0.03025 0.03255 Eigenvalues --- 0.03356 0.03807 0.03846 0.03968 0.04069 Eigenvalues --- 0.04255 0.04276 0.04778 0.04954 0.05631 Eigenvalues --- 0.05918 0.06085 0.06773 0.06892 0.07425 Eigenvalues --- 0.08635 0.09535 0.10471 0.12015 0.12102 Eigenvalues --- 0.12323 0.12889 0.15351 0.17095 0.18039 Eigenvalues --- 0.21608 0.21809 0.22192 0.23062 0.23843 Eigenvalues --- 0.26002 0.26456 0.38435 0.38774 0.38964 Eigenvalues --- 0.39177 0.39220 0.39249 0.39363 0.39444 Eigenvalues --- 0.39516 0.39631 0.45251 0.49047 0.50712 Eigenvalues --- 0.60896 0.63347 0.66105 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D85 1 0.57186 0.56183 -0.14992 0.14179 -0.13550 D5 D32 D77 D66 D74 1 -0.13519 0.13432 0.13195 -0.13085 0.12959 RFO step: Lambda0=5.704885194D-08 Lambda=-1.31242922D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08052328 RMS(Int)= 0.00288440 Iteration 2 RMS(Cart)= 0.00392635 RMS(Int)= 0.00069417 Iteration 3 RMS(Cart)= 0.00000717 RMS(Int)= 0.00069415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62868 0.00011 0.00000 0.00358 0.00367 2.63236 R2 2.65223 -0.00018 0.00000 -0.00242 -0.00221 2.65001 R3 2.05359 -0.00003 0.00000 -0.00013 -0.00013 2.05345 R4 2.05503 0.00002 0.00000 0.00019 0.00019 2.05522 R5 2.86188 0.00030 0.00000 0.01170 0.01193 2.87381 R6 4.29103 -0.00009 0.00000 -0.05815 -0.05817 4.23286 R7 2.62935 -0.00006 0.00000 -0.00204 -0.00194 2.62742 R8 2.05507 0.00002 0.00000 -0.00057 -0.00057 2.05449 R9 2.86182 0.00030 0.00000 0.01151 0.01160 2.87343 R10 4.28541 -0.00003 0.00000 0.04007 0.03971 4.32512 R11 2.05354 -0.00001 0.00000 0.00003 0.00003 2.05357 R12 2.06974 -0.00006 0.00000 -0.00175 -0.00175 2.06798 R13 2.07490 -0.00002 0.00000 0.00103 0.00103 2.07593 R14 2.94711 -0.00049 0.00000 -0.03770 -0.03724 2.90987 R15 2.06952 -0.00001 0.00000 0.00085 0.00085 2.07037 R16 2.07510 -0.00007 0.00000 -0.00098 -0.00098 2.07411 R17 2.64593 0.00001 0.00000 0.00340 0.00372 2.64966 R18 2.79533 0.00003 0.00000 0.00830 0.00821 2.80355 R19 2.27060 0.00031 0.00000 0.00138 0.00138 2.27199 R20 2.64551 0.00000 0.00000 0.00659 0.00687 2.65238 R21 2.79694 -0.00015 0.00000 -0.01018 -0.01031 2.78663 R22 2.27050 0.00037 0.00000 0.00492 0.00492 2.27542 R23 2.63299 0.00026 0.00000 0.00484 0.00384 2.63683 R24 2.04411 -0.00003 0.00000 -0.00068 -0.00068 2.04343 R25 2.04401 0.00002 0.00000 0.00024 0.00024 2.04424 A1 2.06763 0.00007 0.00000 0.00279 0.00202 2.06964 A2 2.09704 -0.00007 0.00000 -0.00643 -0.00602 2.09102 A3 2.09023 0.00000 0.00000 0.00000 0.00021 2.09044 A4 2.07613 0.00003 0.00000 -0.00133 -0.00119 2.07493 A5 2.08554 0.00003 0.00000 0.00394 0.00310 2.08864 A6 1.72811 0.00002 0.00000 0.01107 0.01097 1.73908 A7 2.03612 -0.00001 0.00000 -0.00277 -0.00203 2.03408 A8 1.72231 -0.00004 0.00000 -0.00436 -0.00381 1.71850 A9 1.64829 -0.00009 0.00000 -0.00665 -0.00722 1.64107 A10 2.07552 -0.00001 0.00000 0.01048 0.01043 2.08594 A11 2.08781 0.00002 0.00000 -0.01986 -0.02032 2.06749 A12 1.72764 0.00006 0.00000 0.01160 0.01154 1.73918 A13 2.03555 0.00003 0.00000 0.00876 0.00950 2.04505 A14 1.72097 0.00002 0.00000 -0.00417 -0.00340 1.71757 A15 1.64761 -0.00016 0.00000 -0.00676 -0.00799 1.63963 A16 2.06870 -0.00004 0.00000 -0.00292 -0.00365 2.06505 A17 2.09010 0.00005 0.00000 0.00062 0.00097 2.09108 A18 2.09577 0.00000 0.00000 0.00494 0.00519 2.10096 A19 1.92935 -0.00004 0.00000 0.00498 0.00590 1.93525 A20 1.86889 -0.00004 0.00000 -0.01789 -0.01705 1.85185 A21 1.96735 0.00013 0.00000 0.00711 0.00420 1.97155 A22 1.84415 0.00005 0.00000 0.00282 0.00240 1.84654 A23 1.94020 -0.00001 0.00000 0.00376 0.00437 1.94457 A24 1.90825 -0.00009 0.00000 -0.00204 -0.00103 1.90723 A25 1.96848 -0.00007 0.00000 0.00368 0.00111 1.96960 A26 1.92953 0.00003 0.00000 -0.00946 -0.00860 1.92092 A27 1.86646 0.00009 0.00000 0.00661 0.00733 1.87379 A28 1.93949 0.00011 0.00000 0.00294 0.00354 1.94303 A29 1.90835 -0.00010 0.00000 0.00333 0.00420 1.91255 A30 1.84586 -0.00005 0.00000 -0.00750 -0.00788 1.83798 A31 1.87518 -0.00005 0.00000 0.00230 0.00173 1.87691 A32 2.12568 -0.00003 0.00000 0.00206 0.00233 2.12800 A33 2.28230 0.00008 0.00000 -0.00439 -0.00410 2.27820 A34 1.90771 0.00009 0.00000 -0.00446 -0.00444 1.90327 A35 1.87535 -0.00002 0.00000 -0.00150 -0.00217 1.87319 A36 2.12517 0.00011 0.00000 0.00063 0.00094 2.12611 A37 2.28262 -0.00009 0.00000 0.00097 0.00127 2.28389 A38 1.71002 0.00000 0.00000 -0.04926 -0.04772 1.66229 A39 1.86927 -0.00001 0.00000 0.00755 0.00503 1.87430 A40 1.56395 0.00004 0.00000 0.00857 0.00924 1.57319 A41 1.87607 0.00003 0.00000 0.00710 0.00703 1.88310 A42 2.09621 -0.00007 0.00000 -0.00234 -0.00250 2.09371 A43 2.21044 0.00002 0.00000 0.00818 0.00807 2.21851 A44 1.70731 0.00000 0.00000 0.02228 0.02326 1.73057 A45 1.87069 -0.00007 0.00000 -0.00734 -0.00954 1.86114 A46 1.56484 0.00005 0.00000 0.00305 0.00404 1.56888 A47 1.87689 -0.00005 0.00000 -0.00809 -0.00780 1.86909 A48 2.09480 0.00003 0.00000 0.00192 0.00175 2.09654 A49 2.21099 0.00004 0.00000 -0.00127 -0.00142 2.20957 D1 -2.96731 -0.00001 0.00000 0.00395 0.00410 -2.96321 D2 0.62055 -0.00012 0.00000 0.00506 0.00494 0.62549 D3 -1.13100 -0.00004 0.00000 0.00518 0.00597 -1.12503 D4 -0.07957 0.00004 0.00000 -0.01205 -0.01197 -0.09154 D5 -2.77489 -0.00007 0.00000 -0.01094 -0.01113 -2.78603 D6 1.75674 0.00001 0.00000 -0.01082 -0.01010 1.74664 D7 0.00289 0.00001 0.00000 -0.04687 -0.04650 -0.04361 D8 2.89007 0.00003 0.00000 -0.03463 -0.03452 2.85555 D9 -2.88587 -0.00003 0.00000 -0.02998 -0.02951 -2.91537 D10 0.00132 0.00000 0.00000 -0.01773 -0.01753 -0.01621 D11 -0.59486 0.00015 0.00000 0.09037 0.09027 -0.50459 D12 -2.77824 0.00005 0.00000 0.09106 0.09143 -2.68681 D13 1.50353 0.00004 0.00000 0.10108 0.10108 1.60461 D14 2.98303 0.00004 0.00000 0.09115 0.09091 3.07395 D15 0.79965 -0.00007 0.00000 0.09184 0.09207 0.89173 D16 -1.20177 -0.00007 0.00000 0.10186 0.10173 -1.10004 D17 1.20231 0.00013 0.00000 0.10014 0.09940 1.30171 D18 -0.98107 0.00003 0.00000 0.10083 0.10056 -0.88051 D19 -2.98249 0.00002 0.00000 0.11085 0.11021 -2.87227 D20 -0.96291 0.00003 0.00000 0.08911 0.08918 -0.87373 D21 0.97707 -0.00004 0.00000 0.08698 0.08701 1.06408 D22 -3.06221 0.00000 0.00000 0.08506 0.08479 -2.97742 D23 1.15479 0.00005 0.00000 0.08954 0.08988 1.24467 D24 3.09477 -0.00002 0.00000 0.08741 0.08771 -3.10070 D25 -0.94450 0.00002 0.00000 0.08549 0.08549 -0.85901 D26 -3.07155 0.00002 0.00000 0.08454 0.08566 -2.98589 D27 -1.13157 -0.00006 0.00000 0.08241 0.08350 -1.04807 D28 1.11234 -0.00002 0.00000 0.08049 0.08127 1.19361 D29 2.96569 0.00004 0.00000 -0.00370 -0.00369 2.96200 D30 0.07935 0.00001 0.00000 -0.01534 -0.01510 0.06426 D31 -0.61962 0.00014 0.00000 -0.00299 -0.00229 -0.62190 D32 2.77723 0.00011 0.00000 -0.01463 -0.01369 2.76354 D33 1.13145 -0.00001 0.00000 -0.00918 -0.01022 1.12123 D34 -1.75489 -0.00005 0.00000 -0.02081 -0.02162 -1.77651 D35 2.76232 -0.00003 0.00000 0.11475 0.11424 2.87655 D36 -1.52022 -0.00002 0.00000 0.11073 0.11061 -1.40961 D37 0.57899 -0.00009 0.00000 0.10058 0.10059 0.67958 D38 -0.81311 0.00005 0.00000 0.11609 0.11607 -0.69704 D39 1.18754 0.00006 0.00000 0.11207 0.11244 1.29998 D40 -2.99644 0.00000 0.00000 0.10192 0.10242 -2.89401 D41 0.96563 -0.00001 0.00000 0.10941 0.10966 1.07528 D42 2.96628 0.00000 0.00000 0.10539 0.10603 3.07230 D43 -1.21770 -0.00006 0.00000 0.09524 0.09601 -1.12169 D44 0.95045 0.00002 0.00000 0.08801 0.08792 1.03837 D45 -0.98930 0.00000 0.00000 0.09723 0.09711 -0.89219 D46 3.05124 -0.00004 0.00000 0.08335 0.08352 3.13476 D47 -1.16611 0.00002 0.00000 0.07501 0.07474 -1.09137 D48 -3.10586 -0.00001 0.00000 0.08423 0.08394 -3.02193 D49 0.93468 -0.00005 0.00000 0.07035 0.07034 1.00502 D50 3.06118 0.00002 0.00000 0.06816 0.06723 3.12841 D51 1.12143 -0.00001 0.00000 0.07737 0.07642 1.19785 D52 -1.12121 -0.00004 0.00000 0.06349 0.06283 -1.05839 D53 0.01063 -0.00001 0.00000 -0.13182 -0.13182 -0.12119 D54 2.18858 0.00005 0.00000 -0.13926 -0.13962 2.04897 D55 -2.06353 -0.00001 0.00000 -0.14468 -0.14462 -2.20815 D56 -2.16678 -0.00005 0.00000 -0.14676 -0.14637 -2.31315 D57 0.01117 0.00001 0.00000 -0.15420 -0.15417 -0.14300 D58 2.04225 -0.00004 0.00000 -0.15962 -0.15918 1.88307 D59 2.08707 -0.00005 0.00000 -0.15115 -0.15123 1.93584 D60 -2.01817 0.00002 0.00000 -0.15859 -0.15903 -2.17719 D61 0.01291 -0.00004 0.00000 -0.16401 -0.16403 -0.15113 D62 0.15466 0.00004 0.00000 0.01650 0.01588 0.17054 D63 -2.99427 0.00004 0.00000 0.01230 0.01138 -2.98289 D64 1.83815 -0.00006 0.00000 0.01127 0.00940 1.84755 D65 -0.09678 0.00004 0.00000 0.01267 0.01284 -0.08394 D66 -2.80174 0.00001 0.00000 0.02832 0.02828 -2.77346 D67 -1.29522 -0.00006 0.00000 0.01595 0.01439 -1.28083 D68 3.05304 0.00004 0.00000 0.01735 0.01783 3.07087 D69 0.34809 0.00001 0.00000 0.03300 0.03326 0.38135 D70 -0.15164 -0.00010 0.00000 -0.03781 -0.03716 -0.18880 D71 2.99887 -0.00007 0.00000 -0.04853 -0.04768 2.95119 D72 -1.84566 0.00011 0.00000 0.05501 0.05681 -1.78885 D73 0.08858 0.00011 0.00000 0.04587 0.04561 0.13418 D74 2.79341 0.00007 0.00000 0.07456 0.07444 2.86785 D75 1.28593 0.00008 0.00000 0.06705 0.06862 1.35455 D76 -3.06302 0.00008 0.00000 0.05790 0.05742 -3.00560 D77 -0.35819 0.00004 0.00000 0.08659 0.08625 -0.27194 D78 0.00708 -0.00003 0.00000 -0.10351 -0.10314 -0.09606 D79 1.82758 -0.00008 0.00000 -0.08471 -0.08403 1.74355 D80 -1.78814 -0.00005 0.00000 -0.10085 -0.09992 -1.88805 D81 -1.81555 -0.00004 0.00000 -0.05414 -0.05443 -1.86998 D82 0.00495 -0.00009 0.00000 -0.03534 -0.03532 -0.03037 D83 2.67242 -0.00006 0.00000 -0.05148 -0.05120 2.62121 D84 1.79967 0.00003 0.00000 -0.08182 -0.08247 1.71720 D85 -2.66302 -0.00002 0.00000 -0.06302 -0.06336 -2.72638 D86 0.00445 0.00001 0.00000 -0.07916 -0.07924 -0.07480 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.337903 0.001800 NO RMS Displacement 0.080348 0.001200 NO Predicted change in Energy=-1.081963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253474 -1.815575 -0.761640 2 6 0 -2.271311 -2.690174 0.322409 3 6 0 -0.255790 -0.858102 0.155956 4 6 0 -1.202819 -0.892166 -0.861444 5 1 0 -2.881631 -2.013716 -1.625902 6 1 0 0.652455 -0.275526 0.022997 7 1 0 -2.981078 -3.514222 0.320972 8 6 0 -0.715995 -1.110821 1.582989 9 1 0 0.136368 -1.321468 2.236183 10 1 0 -1.138586 -0.161553 1.939479 11 6 0 -1.786584 -2.213097 1.682603 12 1 0 -1.429118 -3.063509 2.273659 13 1 0 -2.660000 -1.829584 2.225495 14 1 0 -1.012402 -0.390551 -1.806458 15 6 0 -0.667337 -4.200135 -1.527721 16 8 0 0.169827 -3.396486 -2.314674 17 6 0 1.088892 -2.739230 -1.481983 18 6 0 0.647180 -2.946718 -0.090454 19 6 0 -0.409061 -3.858350 -0.107346 20 1 0 1.327749 -2.751752 0.726924 21 1 0 -0.669775 -4.557968 0.675460 22 8 0 -1.434364 -4.987427 -2.014881 23 8 0 2.035520 -2.143063 -1.927334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392984 0.000000 3 C 2.397807 2.728831 0.000000 4 C 1.402327 2.403334 1.390369 0.000000 5 H 1.086641 2.150814 3.377203 2.158861 0.000000 6 H 3.381100 3.803759 1.087190 2.145815 4.269653 7 H 2.141695 1.087578 3.809120 3.381640 2.460025 8 C 2.890987 2.549985 1.520552 2.502011 3.975195 9 H 3.865544 3.366423 2.166989 3.401913 4.950073 10 H 3.357799 3.208100 2.108427 2.895357 4.379573 11 C 2.519988 1.520754 2.551469 2.925374 3.490714 12 H 3.383776 2.157787 3.274932 3.820315 4.291670 13 H 3.014703 2.124483 3.317679 3.539960 3.862160 14 H 2.159305 3.377157 2.154561 1.086705 2.482193 15 C 2.964597 2.876751 3.764747 3.416625 3.113385 16 O 3.283836 3.662272 3.567710 3.204318 3.420213 17 C 3.541673 3.814341 2.833665 3.008098 4.038828 18 C 3.184929 2.958692 2.288753 2.870210 3.959874 19 C 2.828938 2.239933 3.015677 3.161798 3.438355 20 H 3.989663 3.622245 2.533675 3.519197 4.878460 21 H 3.477654 2.485602 3.759026 4.010525 4.081886 22 O 3.507448 3.382421 4.811745 4.260891 3.329991 23 O 4.456631 4.889731 3.352808 3.631488 4.928080 6 7 8 9 10 6 H 0.000000 7 H 4.876526 0.000000 8 C 2.236951 3.535480 0.000000 9 H 2.501706 4.265520 1.094329 0.000000 10 H 2.625590 4.153881 1.098535 1.748984 0.000000 11 C 3.529503 2.230197 1.539836 2.190707 2.166730 12 H 4.143824 2.534700 2.190561 2.342404 2.935546 13 H 4.270650 2.562869 2.169928 2.842177 2.275705 14 H 2.476265 4.261333 3.477786 4.304558 3.755051 15 C 4.421440 3.039991 4.384375 4.806208 5.343566 16 O 3.929125 4.109586 4.604424 5.001711 5.502231 17 C 2.919808 4.518397 3.911954 4.091712 4.828300 18 C 2.673606 3.695347 2.833580 2.883679 3.881589 19 C 3.739043 2.630047 3.240425 3.496483 4.288124 20 H 2.661434 4.394559 2.757243 2.396447 3.776536 21 H 4.529162 2.560701 3.564907 3.682478 4.598477 22 O 5.541640 3.165259 5.337489 5.829064 6.246079 23 O 3.033868 5.665793 4.578070 4.649373 5.380853 11 12 13 14 15 11 C 0.000000 12 H 1.095595 0.000000 13 H 1.097574 1.743548 0.000000 14 H 4.011805 4.895478 4.587159 0.000000 15 C 3.937920 4.040139 4.865886 3.835322 0.000000 16 O 4.605016 4.870348 5.574606 3.269800 1.402137 17 C 4.308107 4.533252 5.350424 3.168124 2.284879 18 C 3.099216 3.148600 4.189158 3.497552 2.316192 19 C 2.794341 2.709515 3.824234 3.908533 1.483573 20 H 3.301899 3.176460 4.358698 4.179665 3.340899 21 H 2.785680 2.316084 3.715868 4.862578 2.232053 22 O 4.635984 4.700325 5.427240 4.620904 1.202283 23 O 5.257854 5.522615 6.276318 3.517917 3.420040 16 17 18 19 20 16 O 0.000000 17 C 1.403580 0.000000 18 C 2.318902 1.474623 0.000000 19 C 2.328245 2.320759 1.395351 0.000000 20 H 3.317798 2.221820 1.081339 2.221954 0.000000 21 H 3.315852 3.324948 2.217458 1.081768 2.693542 22 O 2.279123 3.421285 3.492955 2.442283 4.488319 23 O 2.280770 1.204100 2.438745 3.497220 2.813633 21 22 23 21 H 0.000000 22 O 2.829658 0.000000 23 O 4.463734 4.487557 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 0.965567 -0.814178 1.407129 2 6 0 1.333558 -1.374903 0.186238 3 6 0 1.265309 1.344164 0.406532 4 6 0 0.904219 0.582840 1.512482 5 1 0 0.496018 -1.433700 2.166407 6 1 0 1.067855 2.413272 0.404662 7 1 0 1.221958 -2.447593 0.045851 8 6 0 2.396976 0.845481 -0.478186 9 1 0 2.404184 1.373229 -1.436824 10 1 0 3.328672 1.132375 0.028187 11 6 0 2.375838 -0.681313 -0.677055 12 1 0 2.226649 -0.943940 -1.730192 13 1 0 3.354247 -1.100674 -0.409617 14 1 0 0.374636 1.039117 2.344515 15 6 0 -1.506935 -1.130269 -0.197757 16 8 0 -2.046782 0.018063 0.398807 17 6 0 -1.493624 1.154531 -0.211517 18 6 0 -0.373361 0.698586 -1.055104 19 6 0 -0.390275 -0.696548 -1.072941 20 1 0 0.036945 1.355802 -1.809432 21 1 0 -0.051356 -1.335433 -1.877417 22 8 0 -1.935732 -2.229099 0.035030 23 8 0 -1.932916 2.258185 -0.014471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217746 0.8525115 0.6509153 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.2274095974 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.11D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 -0.020422 -0.000336 -0.002480 Ang= -2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682768523 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348363 -0.001160894 -0.001024606 2 6 0.000735176 0.000546131 0.002257639 3 6 -0.000984378 -0.001584763 0.003031638 4 6 0.001183054 0.000073606 -0.000187239 5 1 -0.000024672 0.000144160 -0.000096322 6 1 -0.000361099 0.000321103 0.000146064 7 1 -0.000185563 0.000327356 0.000172873 8 6 0.005034268 0.007149044 -0.002680679 9 1 0.000492802 -0.000242342 -0.000138865 10 1 0.000512692 0.000048589 0.000587203 11 6 -0.005721357 -0.006753484 -0.000466989 12 1 -0.000132986 -0.000128541 0.000092984 13 1 -0.000348414 0.000223222 -0.000283345 14 1 -0.000131945 0.000076909 0.000046338 15 6 0.000229858 -0.000522293 -0.000754367 16 8 -0.000329046 -0.001809489 0.001796809 17 6 0.002324940 0.000890865 -0.002234494 18 6 0.000407265 0.000972761 0.000238522 19 6 0.000190096 0.002519706 -0.002064359 20 1 0.000284058 -0.001082983 0.000183700 21 1 -0.000366199 0.000184263 -0.000001710 22 8 0.001142967 0.001122748 0.000356184 23 8 -0.003603155 -0.001315676 0.001023022 ------------------------------------------------------------------- Cartesian Forces: Max 0.007149044 RMS 0.001852913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007285743 RMS 0.000809409 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 20 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03251 0.00079 0.00319 0.00887 0.01028 Eigenvalues --- 0.01263 0.01369 0.01507 0.01587 0.02177 Eigenvalues --- 0.02313 0.02542 0.02616 0.03048 0.03214 Eigenvalues --- 0.03377 0.03780 0.03838 0.03976 0.04007 Eigenvalues --- 0.04263 0.04284 0.04763 0.05017 0.05650 Eigenvalues --- 0.05909 0.06080 0.06575 0.07102 0.07399 Eigenvalues --- 0.08585 0.09515 0.10230 0.11963 0.12159 Eigenvalues --- 0.12333 0.12869 0.15478 0.17033 0.18388 Eigenvalues --- 0.21417 0.21714 0.22178 0.23086 0.23686 Eigenvalues --- 0.26013 0.26468 0.38435 0.38773 0.38964 Eigenvalues --- 0.39176 0.39220 0.39247 0.39362 0.39443 Eigenvalues --- 0.39516 0.39631 0.45181 0.48960 0.50648 Eigenvalues --- 0.60912 0.63389 0.66069 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D85 1 0.57172 0.56150 -0.14582 0.14422 -0.14041 D32 D5 D77 D74 D66 1 0.13956 -0.13711 0.13490 0.13200 -0.12849 RFO step: Lambda0=8.201880262D-06 Lambda=-1.01660277D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03313787 RMS(Int)= 0.00052049 Iteration 2 RMS(Cart)= 0.00066333 RMS(Int)= 0.00011124 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00030 0.00000 -0.00181 -0.00176 2.63060 R2 2.65001 0.00085 0.00000 0.00153 0.00163 2.65164 R3 2.05345 0.00006 0.00000 0.00009 0.00009 2.05354 R4 2.05522 -0.00013 0.00000 0.00003 0.00003 2.05525 R5 2.87381 -0.00176 0.00000 -0.01256 -0.01252 2.86129 R6 4.23286 -0.00007 0.00000 0.02967 0.02972 4.26258 R7 2.62742 0.00014 0.00000 -0.00054 -0.00049 2.62692 R8 2.05449 -0.00015 0.00000 0.00035 0.00035 2.05484 R9 2.87343 -0.00231 0.00000 -0.01464 -0.01469 2.85873 R10 4.32512 0.00005 0.00000 0.00186 0.00174 4.32686 R11 2.05357 -0.00003 0.00000 0.00000 0.00000 2.05358 R12 2.06798 0.00035 0.00000 0.00136 0.00136 2.06934 R13 2.07593 0.00004 0.00000 -0.00081 -0.00081 2.07512 R14 2.90987 0.00729 0.00000 0.04313 0.04313 2.95300 R15 2.07037 0.00010 0.00000 -0.00057 -0.00057 2.06980 R16 2.07411 0.00022 0.00000 0.00074 0.00074 2.07486 R17 2.64966 -0.00235 0.00000 -0.00868 -0.00862 2.64103 R18 2.80355 -0.00061 0.00000 -0.00548 -0.00546 2.79809 R19 2.27199 -0.00161 0.00000 -0.00091 -0.00091 2.27107 R20 2.65238 -0.00081 0.00000 -0.00167 -0.00166 2.65072 R21 2.78663 0.00041 0.00000 0.00681 0.00677 2.79340 R22 2.27542 -0.00387 0.00000 -0.00545 -0.00545 2.26997 R23 2.63683 -0.00020 0.00000 -0.00256 -0.00270 2.63413 R24 2.04343 0.00012 0.00000 0.00044 0.00044 2.04388 R25 2.04424 -0.00003 0.00000 0.00006 0.00006 2.04431 A1 2.06964 -0.00021 0.00000 -0.00031 -0.00046 2.06919 A2 2.09102 0.00026 0.00000 0.00377 0.00383 2.09484 A3 2.09044 -0.00003 0.00000 0.00038 0.00037 2.09080 A4 2.07493 -0.00003 0.00000 -0.00138 -0.00129 2.07364 A5 2.08864 0.00067 0.00000 0.00612 0.00595 2.09460 A6 1.73908 -0.00091 0.00000 -0.01419 -0.01426 1.72482 A7 2.03408 -0.00058 0.00000 -0.00299 -0.00294 2.03114 A8 1.71850 0.00043 0.00000 0.00594 0.00595 1.72445 A9 1.64107 0.00037 0.00000 0.00474 0.00486 1.64593 A10 2.08594 -0.00012 0.00000 -0.00769 -0.00769 2.07826 A11 2.06749 0.00056 0.00000 0.01498 0.01498 2.08247 A12 1.73918 -0.00086 0.00000 -0.01086 -0.01093 1.72825 A13 2.04505 -0.00048 0.00000 -0.00692 -0.00685 2.03820 A14 1.71757 0.00009 0.00000 0.00357 0.00370 1.72126 A15 1.63963 0.00090 0.00000 0.00706 0.00686 1.64649 A16 2.06505 0.00054 0.00000 0.00276 0.00263 2.06768 A17 2.09108 -0.00034 0.00000 -0.00055 -0.00047 2.09061 A18 2.10096 -0.00019 0.00000 -0.00159 -0.00157 2.09940 A19 1.93525 0.00000 0.00000 -0.00209 -0.00200 1.93325 A20 1.85185 0.00046 0.00000 0.01429 0.01442 1.86627 A21 1.97155 -0.00088 0.00000 -0.00474 -0.00520 1.96635 A22 1.84654 -0.00026 0.00000 -0.00020 -0.00027 1.84627 A23 1.94457 0.00039 0.00000 -0.00623 -0.00619 1.93837 A24 1.90723 0.00033 0.00000 0.00038 0.00057 1.90780 A25 1.96960 -0.00059 0.00000 -0.00252 -0.00284 1.96676 A26 1.92092 0.00012 0.00000 0.00644 0.00654 1.92747 A27 1.87379 0.00002 0.00000 -0.00144 -0.00137 1.87242 A28 1.94303 0.00023 0.00000 -0.00411 -0.00403 1.93900 A29 1.91255 0.00027 0.00000 -0.00354 -0.00345 1.90910 A30 1.83798 -0.00002 0.00000 0.00575 0.00569 1.84368 A31 1.87691 0.00021 0.00000 -0.00122 -0.00130 1.87561 A32 2.12800 -0.00047 0.00000 -0.00046 -0.00043 2.12758 A33 2.27820 0.00026 0.00000 0.00174 0.00178 2.27997 A34 1.90327 0.00048 0.00000 0.00401 0.00395 1.90722 A35 1.87319 -0.00006 0.00000 0.00098 0.00080 1.87398 A36 2.12611 -0.00042 0.00000 -0.00248 -0.00241 2.12370 A37 2.28389 0.00047 0.00000 0.00152 0.00160 2.28549 A38 1.66229 0.00048 0.00000 0.02245 0.02270 1.68499 A39 1.87430 -0.00013 0.00000 -0.00754 -0.00787 1.86643 A40 1.57319 0.00001 0.00000 0.00432 0.00432 1.57750 A41 1.88310 -0.00076 0.00000 -0.00620 -0.00627 1.87683 A42 2.09371 0.00055 0.00000 0.00666 0.00649 2.10020 A43 2.21851 0.00011 0.00000 -0.00764 -0.00756 2.21095 A44 1.73057 0.00020 0.00000 0.00050 0.00054 1.73111 A45 1.86114 0.00064 0.00000 0.01015 0.00989 1.87103 A46 1.56888 -0.00051 0.00000 -0.01265 -0.01252 1.55636 A47 1.86909 0.00017 0.00000 0.00657 0.00651 1.87560 A48 2.09654 -0.00038 0.00000 -0.00678 -0.00679 2.08975 A49 2.20957 0.00005 0.00000 0.00131 0.00137 2.21094 D1 -2.96321 -0.00007 0.00000 -0.00667 -0.00667 -2.96987 D2 0.62549 -0.00005 0.00000 -0.01020 -0.01016 0.61533 D3 -1.12503 -0.00012 0.00000 -0.00884 -0.00879 -1.13382 D4 -0.09154 0.00001 0.00000 0.00920 0.00925 -0.08229 D5 -2.78603 0.00003 0.00000 0.00567 0.00575 -2.78028 D6 1.74664 -0.00004 0.00000 0.00702 0.00712 1.75376 D7 -0.04361 0.00005 0.00000 0.01964 0.01979 -0.02382 D8 2.85555 0.00009 0.00000 0.02221 0.02233 2.87788 D9 -2.91537 -0.00008 0.00000 0.00324 0.00337 -2.91201 D10 -0.01621 -0.00003 0.00000 0.00581 0.00591 -0.01030 D11 -0.50459 0.00017 0.00000 -0.02623 -0.02624 -0.53084 D12 -2.68681 0.00021 0.00000 -0.02391 -0.02388 -2.71069 D13 1.60461 0.00016 0.00000 -0.03317 -0.03319 1.57141 D14 3.07395 0.00005 0.00000 -0.03001 -0.03000 3.04395 D15 0.89173 0.00009 0.00000 -0.02769 -0.02764 0.86409 D16 -1.10004 0.00004 0.00000 -0.03695 -0.03695 -1.13699 D17 1.30171 -0.00053 0.00000 -0.03869 -0.03876 1.26295 D18 -0.88051 -0.00049 0.00000 -0.03637 -0.03640 -0.91690 D19 -2.87227 -0.00054 0.00000 -0.04563 -0.04571 -2.91798 D20 -0.87373 -0.00025 0.00000 -0.03709 -0.03711 -0.91084 D21 1.06408 0.00020 0.00000 -0.02687 -0.02695 1.03714 D22 -2.97742 0.00021 0.00000 -0.02789 -0.02797 -3.00539 D23 1.24467 -0.00041 0.00000 -0.04076 -0.04073 1.20394 D24 -3.10070 0.00004 0.00000 -0.03054 -0.03056 -3.13126 D25 -0.85901 0.00005 0.00000 -0.03156 -0.03159 -0.89061 D26 -2.98589 -0.00086 0.00000 -0.04192 -0.04177 -3.02765 D27 -1.04807 -0.00041 0.00000 -0.03170 -0.03160 -1.07967 D28 1.19361 -0.00040 0.00000 -0.03272 -0.03263 1.16099 D29 2.96200 -0.00014 0.00000 0.00431 0.00439 2.96639 D30 0.06426 -0.00017 0.00000 0.00157 0.00167 0.06593 D31 -0.62190 -0.00037 0.00000 0.00354 0.00376 -0.61815 D32 2.76354 -0.00039 0.00000 0.00079 0.00104 2.76458 D33 1.12123 0.00034 0.00000 0.00949 0.00932 1.13056 D34 -1.77651 0.00031 0.00000 0.00674 0.00661 -1.76990 D35 2.87655 -0.00023 0.00000 -0.05696 -0.05705 2.81950 D36 -1.40961 -0.00028 0.00000 -0.05036 -0.05039 -1.46000 D37 0.67958 -0.00008 0.00000 -0.04329 -0.04326 0.63632 D38 -0.69704 -0.00037 0.00000 -0.05809 -0.05805 -0.75509 D39 1.29998 -0.00042 0.00000 -0.05148 -0.05138 1.24860 D40 -2.89401 -0.00022 0.00000 -0.04441 -0.04426 -2.93827 D41 1.07528 0.00013 0.00000 -0.05143 -0.05141 1.02388 D42 3.07230 0.00008 0.00000 -0.04483 -0.04474 3.02757 D43 -1.12169 0.00029 0.00000 -0.03776 -0.03761 -1.15931 D44 1.03837 -0.00078 0.00000 -0.03808 -0.03812 1.00025 D45 -0.89219 -0.00012 0.00000 -0.03810 -0.03799 -0.93018 D46 3.13476 -0.00020 0.00000 -0.02966 -0.02956 3.10520 D47 -1.09137 -0.00043 0.00000 -0.02798 -0.02806 -1.11943 D48 -3.02193 0.00023 0.00000 -0.02801 -0.02794 -3.04986 D49 1.00502 0.00014 0.00000 -0.01956 -0.01950 0.98552 D50 3.12841 -0.00014 0.00000 -0.02292 -0.02307 3.10534 D51 1.19785 0.00052 0.00000 -0.02294 -0.02295 1.17491 D52 -1.05839 0.00044 0.00000 -0.01450 -0.01451 -1.07290 D53 -0.12119 -0.00013 0.00000 0.04915 0.04912 -0.07206 D54 2.04897 -0.00024 0.00000 0.05256 0.05251 2.10148 D55 -2.20815 0.00004 0.00000 0.05503 0.05502 -2.15313 D56 -2.31315 0.00024 0.00000 0.06066 0.06070 -2.25245 D57 -0.14300 0.00013 0.00000 0.06408 0.06409 -0.07891 D58 1.88307 0.00041 0.00000 0.06654 0.06660 1.94967 D59 1.93584 0.00013 0.00000 0.06433 0.06431 2.00015 D60 -2.17719 0.00002 0.00000 0.06775 0.06770 -2.10950 D61 -0.15113 0.00030 0.00000 0.07021 0.07021 -0.08092 D62 0.17054 0.00000 0.00000 -0.00860 -0.00871 0.16183 D63 -2.98289 0.00011 0.00000 -0.00381 -0.00399 -2.98688 D64 1.84755 0.00059 0.00000 0.00315 0.00288 1.85043 D65 -0.08394 -0.00023 0.00000 -0.00995 -0.00999 -0.09394 D66 -2.77346 0.00003 0.00000 -0.01288 -0.01291 -2.78638 D67 -1.28083 0.00048 0.00000 -0.00217 -0.00237 -1.28320 D68 3.07087 -0.00034 0.00000 -0.01526 -0.01525 3.05562 D69 0.38135 -0.00008 0.00000 -0.01820 -0.01817 0.36318 D70 -0.18880 0.00024 0.00000 0.02288 0.02303 -0.16577 D71 2.95119 0.00015 0.00000 0.02991 0.03008 2.98127 D72 -1.78885 -0.00037 0.00000 -0.02894 -0.02859 -1.81744 D73 0.13418 -0.00049 0.00000 -0.02989 -0.02989 0.10430 D74 2.86785 -0.00072 0.00000 -0.04786 -0.04791 2.81995 D75 1.35455 -0.00027 0.00000 -0.03683 -0.03653 1.31801 D76 -3.00560 -0.00039 0.00000 -0.03778 -0.03783 -3.04343 D77 -0.27194 -0.00062 0.00000 -0.05575 -0.05585 -0.32778 D78 -0.09606 0.00004 0.00000 0.03641 0.03649 -0.05957 D79 1.74355 0.00059 0.00000 0.04363 0.04375 1.78730 D80 -1.88805 0.00017 0.00000 0.04423 0.04435 -1.84371 D81 -1.86998 -0.00015 0.00000 0.01663 0.01663 -1.85335 D82 -0.03037 0.00040 0.00000 0.02386 0.02389 -0.00648 D83 2.62121 -0.00002 0.00000 0.02446 0.02448 2.64569 D84 1.71720 0.00000 0.00000 0.03191 0.03184 1.74904 D85 -2.72638 0.00054 0.00000 0.03913 0.03910 -2.68728 D86 -0.07480 0.00012 0.00000 0.03973 0.03969 -0.03510 Item Value Threshold Converged? Maximum Force 0.007286 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.135456 0.001800 NO RMS Displacement 0.033201 0.001200 NO Predicted change in Energy=-5.616765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241304 -1.815262 -0.772008 2 6 0 -2.279427 -2.684410 0.314701 3 6 0 -0.258370 -0.852171 0.177424 4 6 0 -1.194547 -0.884023 -0.849688 5 1 0 -2.856118 -2.010737 -1.646469 6 1 0 0.642518 -0.256100 0.052981 7 1 0 -2.987592 -3.509743 0.301161 8 6 0 -0.706688 -1.121664 1.596888 9 1 0 0.146972 -1.384445 2.230406 10 1 0 -1.093858 -0.174422 1.995224 11 6 0 -1.823442 -2.211635 1.678942 12 1 0 -1.500798 -3.061419 2.290037 13 1 0 -2.701566 -1.795861 2.190373 14 1 0 -0.997808 -0.369975 -1.786695 15 6 0 -0.654728 -4.228683 -1.508022 16 8 0 0.163709 -3.439191 -2.320471 17 6 0 1.074161 -2.736726 -1.517229 18 6 0 0.661650 -2.928968 -0.110826 19 6 0 -0.390099 -3.843728 -0.102957 20 1 0 1.359210 -2.739621 0.693759 21 1 0 -0.649059 -4.523750 0.697545 22 8 0 -1.411009 -5.041824 -1.967546 23 8 0 1.986860 -2.116835 -1.992242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392052 0.000000 3 C 2.400207 2.731412 0.000000 4 C 1.403190 2.402948 1.390109 0.000000 5 H 1.086687 2.152346 3.378928 2.159899 0.000000 6 H 3.380536 3.808273 1.087376 2.141006 4.267006 7 H 2.140071 1.087593 3.811385 3.381401 2.461212 8 C 2.906509 2.561188 1.512776 2.506036 3.991223 9 H 3.860565 3.353691 2.159248 3.396628 4.943779 10 H 3.415634 3.244960 2.112292 2.933802 4.442920 11 C 2.517713 1.514130 2.559717 2.924387 3.487856 12 H 3.387828 2.156467 3.299627 3.833108 4.293821 13 H 2.997986 2.117986 3.303289 3.513478 3.845960 14 H 2.159797 3.378611 2.153380 1.086707 2.482958 15 C 2.980527 2.889073 3.794557 3.451312 3.128029 16 O 3.289221 3.671885 3.620815 3.246066 3.407948 17 C 3.520904 3.821682 2.863397 3.004190 3.998857 18 C 3.178781 2.981747 2.289676 2.858879 3.946649 19 C 2.826529 2.255663 3.007554 3.156675 3.438536 20 H 3.995825 3.658745 2.538826 3.513851 4.876159 21 H 3.468536 2.487537 3.728761 3.992380 4.084206 22 O 3.539690 3.394142 4.845892 4.310890 3.373265 23 O 4.411042 4.883168 3.368662 3.598139 4.856465 6 7 8 9 10 6 H 0.000000 7 H 4.881136 0.000000 8 C 2.225580 3.547443 0.000000 9 H 2.501981 4.250221 1.095050 0.000000 10 H 2.606526 4.192904 1.098107 1.749035 0.000000 11 C 3.542432 2.222298 1.562662 2.207009 2.186907 12 H 4.179478 2.523327 2.207649 2.351796 2.930403 13 H 4.257018 2.566773 2.187763 2.878374 2.291696 14 H 2.467396 4.263393 3.478278 4.298461 3.788189 15 C 4.461053 3.038465 4.392804 4.765318 5.376113 16 O 3.999325 4.099833 4.634028 4.993270 5.555664 17 C 2.967387 4.516851 3.934155 4.090613 4.858295 18 C 2.677952 3.718064 2.838130 2.851634 3.886487 19 C 3.736535 2.649873 3.224800 3.432362 4.285026 20 H 2.663103 4.431920 2.775132 2.380611 3.780423 21 H 4.505160 2.579548 3.519421 3.583095 4.560533 22 O 5.585934 3.159101 5.344989 5.781568 6.284562 23 O 3.074496 5.651996 4.596457 4.663941 5.400340 11 12 13 14 15 11 C 0.000000 12 H 1.095293 0.000000 13 H 1.097967 1.747402 0.000000 14 H 4.010489 4.910866 4.555547 0.000000 15 C 3.948558 4.062461 4.877119 3.883939 0.000000 16 O 4.631519 4.916307 5.590890 3.324774 1.397573 17 C 4.345956 4.607723 5.374724 3.157084 2.283655 18 C 3.145397 3.233863 4.229737 3.480055 2.318246 19 C 2.809513 2.751741 3.846557 3.907843 1.480684 20 H 3.373223 3.291095 4.429497 4.162140 3.334830 21 H 2.772758 2.323769 3.725950 4.852516 2.225224 22 O 4.634322 4.696496 5.430479 4.693571 1.201799 23 O 5.291973 5.603027 6.291155 3.464392 3.416483 16 17 18 19 20 16 O 0.000000 17 C 1.402703 0.000000 18 C 2.321810 1.478206 0.000000 19 C 2.321147 2.317256 1.393924 0.000000 20 H 3.317258 2.229289 1.081573 2.216731 0.000000 21 H 3.308365 3.326885 2.216923 1.081801 2.686313 22 O 2.274363 3.419405 3.493921 2.440160 4.478482 23 O 2.276013 1.201217 2.440383 3.493063 2.827792 21 22 23 21 H 0.000000 22 O 2.819872 0.000000 23 O 4.469481 4.483490 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 0.951813 -0.765354 1.431055 2 6 0 1.328838 -1.375513 0.238006 3 6 0 1.297220 1.353125 0.356935 4 6 0 0.921453 0.636384 1.487192 5 1 0 0.467013 -1.347573 2.210078 6 1 0 1.122908 2.426087 0.329486 7 1 0 1.200053 -2.450585 0.135571 8 6 0 2.405700 0.819917 -0.523664 9 1 0 2.373564 1.286663 -1.513739 10 1 0 3.354345 1.140513 -0.072963 11 6 0 2.387967 -0.738550 -0.636702 12 1 0 2.266512 -1.056972 -1.677627 13 1 0 3.359156 -1.138212 -0.316398 14 1 0 0.404992 1.132819 2.304353 15 6 0 -1.516543 -1.131309 -0.198926 16 8 0 -2.066832 0.014173 0.382678 17 6 0 -1.501956 1.152263 -0.211665 18 6 0 -0.378936 0.696785 -1.058103 19 6 0 -0.389794 -0.697095 -1.055850 20 1 0 0.015216 1.338524 -1.834386 21 1 0 -0.033077 -1.347340 -1.843396 22 8 0 -1.949443 -2.229266 0.027814 23 8 0 -1.929382 2.254112 0.003178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2235738 0.8468063 0.6463851 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1652072183 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= 8.27D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008818 -0.000076 0.002035 Ang= 1.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683268619 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000327040 0.000087630 0.000279609 2 6 -0.000506492 -0.000144879 -0.000807703 3 6 0.000260655 0.000753631 -0.000492766 4 6 0.000013897 0.000267454 0.000134273 5 1 0.000146394 -0.000193904 -0.000014550 6 1 0.000044971 0.000024837 -0.000046984 7 1 0.000058481 -0.000118744 -0.000140166 8 6 -0.001506355 -0.002234081 0.000826391 9 1 0.000016272 -0.000062046 -0.000097312 10 1 -0.000052584 -0.000014262 0.000036120 11 6 0.001751722 0.001685732 0.000395657 12 1 -0.000199011 0.000018761 0.000151358 13 1 0.000140281 0.000205308 -0.000155777 14 1 0.000174716 -0.000185612 -0.000014430 15 6 0.000029113 0.000015158 0.000076256 16 8 0.000437402 0.000143080 -0.000115174 17 6 -0.000731887 -0.000352612 0.000197043 18 6 -0.000599582 -0.000423362 -0.000542728 19 6 0.000354116 -0.000296492 0.000537815 20 1 0.000088908 0.000230366 -0.000155790 21 1 0.000104962 0.000162974 0.000184795 22 8 -0.000126091 0.000012980 -0.000024357 23 8 0.000427153 0.000418083 -0.000211582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234081 RMS 0.000528556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980345 RMS 0.000213210 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 19 20 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03171 -0.00045 0.00138 0.00894 0.01030 Eigenvalues --- 0.01272 0.01412 0.01504 0.01731 0.02198 Eigenvalues --- 0.02352 0.02552 0.02637 0.03016 0.03127 Eigenvalues --- 0.03388 0.03757 0.03796 0.03984 0.04016 Eigenvalues --- 0.04243 0.04283 0.04844 0.04952 0.05681 Eigenvalues --- 0.05915 0.06138 0.06516 0.07119 0.07406 Eigenvalues --- 0.08576 0.09507 0.10189 0.12032 0.12240 Eigenvalues --- 0.12367 0.12907 0.15605 0.17068 0.18633 Eigenvalues --- 0.21569 0.21763 0.22202 0.23125 0.23756 Eigenvalues --- 0.26028 0.26548 0.38435 0.38774 0.38963 Eigenvalues --- 0.39177 0.39220 0.39248 0.39360 0.39443 Eigenvalues --- 0.39515 0.39631 0.45138 0.48984 0.50660 Eigenvalues --- 0.60937 0.63461 0.66119 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D83 D66 1 0.57215 0.56818 -0.15926 0.14716 -0.13609 D32 D5 D77 D85 D74 1 0.12926 -0.12646 0.12601 -0.12502 0.12252 RFO step: Lambda0=2.500138632D-06 Lambda=-9.56792568D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10893922 RMS(Int)= 0.00486440 Iteration 2 RMS(Cart)= 0.00696256 RMS(Int)= 0.00143034 Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00143026 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63060 -0.00022 0.00000 -0.00941 -0.00941 2.62119 R2 2.65164 0.00013 0.00000 0.00069 0.00004 2.65168 R3 2.05354 -0.00003 0.00000 -0.00012 -0.00012 2.05342 R4 2.05525 0.00005 0.00000 -0.00050 -0.00050 2.05475 R5 2.86129 0.00074 0.00000 0.01330 0.01368 2.87497 R6 4.26258 0.00015 0.00000 0.09869 0.09799 4.36058 R7 2.62692 -0.00015 0.00000 0.00854 0.00791 2.63484 R8 2.05484 0.00006 0.00000 0.00061 0.00061 2.05545 R9 2.85873 0.00078 0.00000 0.02467 0.02564 2.88438 R10 4.32686 -0.00005 0.00000 -0.15604 -0.15596 4.17090 R11 2.05358 -0.00004 0.00000 -0.00033 -0.00033 2.05325 R12 2.06934 -0.00003 0.00000 0.00024 0.00024 2.06958 R13 2.07512 0.00002 0.00000 -0.00035 -0.00035 2.07477 R14 2.95300 -0.00198 0.00000 -0.05254 -0.05080 2.90220 R15 2.06980 0.00001 0.00000 -0.00038 -0.00038 2.06942 R16 2.07486 -0.00010 0.00000 0.00034 0.00034 2.07520 R17 2.64103 0.00027 0.00000 0.01280 0.01312 2.65415 R18 2.79809 0.00009 0.00000 -0.00748 -0.00767 2.79042 R19 2.27107 0.00008 0.00000 -0.00083 -0.00083 2.27024 R20 2.65072 -0.00025 0.00000 -0.02770 -0.02734 2.62339 R21 2.79340 -0.00008 0.00000 0.00922 0.00915 2.80256 R22 2.26997 0.00062 0.00000 0.00452 0.00452 2.27449 R23 2.63413 -0.00037 0.00000 -0.00308 -0.00461 2.62953 R24 2.04388 -0.00002 0.00000 0.00123 0.00123 2.04511 R25 2.04431 0.00001 0.00000 -0.00124 -0.00124 2.04307 A1 2.06919 -0.00007 0.00000 -0.00138 -0.00188 2.06731 A2 2.09484 -0.00006 0.00000 0.00348 0.00358 2.09842 A3 2.09080 0.00011 0.00000 0.00205 0.00208 2.09289 A4 2.07364 -0.00002 0.00000 0.01131 0.01043 2.08407 A5 2.09460 -0.00009 0.00000 -0.01628 -0.01664 2.07796 A6 1.72482 0.00012 0.00000 0.00291 0.00279 1.72761 A7 2.03114 0.00014 0.00000 0.00936 0.01099 2.04213 A8 1.72445 -0.00001 0.00000 0.00353 0.00554 1.73000 A9 1.64593 -0.00016 0.00000 -0.01724 -0.02037 1.62557 A10 2.07826 -0.00006 0.00000 -0.01025 -0.01049 2.06776 A11 2.08247 -0.00006 0.00000 0.00092 -0.00024 2.08222 A12 1.72825 0.00004 0.00000 -0.00015 -0.00007 1.72817 A13 2.03820 0.00018 0.00000 0.00187 0.00322 2.04141 A14 1.72126 0.00001 0.00000 0.00717 0.00864 1.72991 A15 1.64649 -0.00018 0.00000 0.01083 0.00900 1.65549 A16 2.06768 -0.00006 0.00000 0.00464 0.00335 2.07104 A17 2.09061 0.00011 0.00000 0.00030 0.00048 2.09110 A18 2.09940 -0.00007 0.00000 -0.01044 -0.00981 2.08959 A19 1.93325 -0.00003 0.00000 -0.01427 -0.01307 1.92018 A20 1.86627 -0.00009 0.00000 -0.00423 -0.00339 1.86288 A21 1.96635 0.00018 0.00000 0.00979 0.00636 1.97271 A22 1.84627 0.00006 0.00000 -0.00389 -0.00449 1.84177 A23 1.93837 -0.00001 0.00000 0.00305 0.00370 1.94207 A24 1.90780 -0.00013 0.00000 0.00879 0.01018 1.91798 A25 1.96676 0.00022 0.00000 0.01239 0.00813 1.97489 A26 1.92747 -0.00010 0.00000 -0.00509 -0.00379 1.92367 A27 1.87242 0.00002 0.00000 -0.01411 -0.01281 1.85961 A28 1.93900 -0.00002 0.00000 0.00421 0.00510 1.94410 A29 1.90910 -0.00016 0.00000 0.00151 0.00318 1.91228 A30 1.84368 0.00004 0.00000 -0.00035 -0.00107 1.84260 A31 1.87561 0.00001 0.00000 -0.00077 -0.00156 1.87404 A32 2.12758 0.00001 0.00000 -0.00881 -0.00843 2.11915 A33 2.27997 -0.00002 0.00000 0.00960 0.01000 2.28997 A34 1.90722 -0.00013 0.00000 0.00356 0.00372 1.91093 A35 1.87398 0.00006 0.00000 0.00377 0.00317 1.87715 A36 2.12370 0.00003 0.00000 0.00744 0.00767 2.13137 A37 2.28549 -0.00009 0.00000 -0.01129 -0.01101 2.27447 A38 1.68499 -0.00001 0.00000 0.05723 0.05965 1.74464 A39 1.86643 0.00010 0.00000 0.02772 0.02186 1.88829 A40 1.57750 -0.00017 0.00000 -0.03056 -0.02808 1.54942 A41 1.87683 0.00017 0.00000 -0.00063 -0.00062 1.87620 A42 2.10020 -0.00011 0.00000 -0.01615 -0.01637 2.08383 A43 2.21095 -0.00002 0.00000 -0.00534 -0.00610 2.20485 A44 1.73111 -0.00001 0.00000 -0.05392 -0.05187 1.67924 A45 1.87103 -0.00009 0.00000 -0.01316 -0.01880 1.85224 A46 1.55636 0.00009 0.00000 0.01821 0.02089 1.57725 A47 1.87560 -0.00010 0.00000 -0.00084 -0.00009 1.87551 A48 2.08975 0.00014 0.00000 0.02097 0.02078 2.11053 A49 2.21094 -0.00003 0.00000 0.00169 0.00034 2.21128 D1 -2.96987 -0.00005 0.00000 0.00439 0.00521 -2.96466 D2 0.61533 -0.00013 0.00000 -0.00904 -0.00966 0.60566 D3 -1.13382 0.00000 0.00000 0.01386 0.01684 -1.11698 D4 -0.08229 -0.00009 0.00000 0.02290 0.02273 -0.05956 D5 -2.78028 -0.00018 0.00000 0.00947 0.00785 -2.77243 D6 1.75376 -0.00004 0.00000 0.03236 0.03436 1.78812 D7 -0.02382 0.00005 0.00000 0.06455 0.06402 0.04020 D8 2.87788 -0.00007 0.00000 0.03767 0.03643 2.91431 D9 -2.91201 0.00012 0.00000 0.04587 0.04634 -2.86567 D10 -0.01030 0.00000 0.00000 0.01899 0.01875 0.00845 D11 -0.53084 -0.00005 0.00000 -0.10698 -0.10699 -0.63783 D12 -2.71069 -0.00011 0.00000 -0.11784 -0.11687 -2.82757 D13 1.57141 -0.00011 0.00000 -0.10701 -0.10673 1.46468 D14 3.04395 -0.00009 0.00000 -0.12078 -0.12160 2.92235 D15 0.86409 -0.00015 0.00000 -0.13164 -0.13148 0.73261 D16 -1.13699 -0.00015 0.00000 -0.12081 -0.12134 -1.25833 D17 1.26295 -0.00002 0.00000 -0.11746 -0.11903 1.14393 D18 -0.91690 -0.00008 0.00000 -0.12832 -0.12891 -1.04581 D19 -2.91798 -0.00008 0.00000 -0.11749 -0.11877 -3.03675 D20 -0.91084 0.00003 0.00000 -0.12350 -0.12302 -1.03386 D21 1.03714 -0.00011 0.00000 -0.14973 -0.14729 0.88984 D22 -3.00539 -0.00013 0.00000 -0.14392 -0.14338 3.13441 D23 1.20394 0.00003 0.00000 -0.10987 -0.10972 1.09422 D24 -3.13126 -0.00011 0.00000 -0.13610 -0.13400 3.01793 D25 -0.89061 -0.00012 0.00000 -0.13028 -0.13008 -1.02069 D26 -3.02765 0.00014 0.00000 -0.10337 -0.10192 -3.12958 D27 -1.07967 0.00000 0.00000 -0.12960 -0.12620 -1.20587 D28 1.16099 -0.00002 0.00000 -0.12379 -0.12229 1.03870 D29 2.96639 -0.00002 0.00000 0.01292 0.01216 2.97855 D30 0.06593 0.00007 0.00000 0.03840 0.03827 0.10420 D31 -0.61815 0.00017 0.00000 -0.00516 -0.00519 -0.62334 D32 2.76458 0.00026 0.00000 0.02033 0.02091 2.78549 D33 1.13056 -0.00004 0.00000 0.00773 0.00529 1.13585 D34 -1.76990 0.00005 0.00000 0.03322 0.03139 -1.73850 D35 2.81950 -0.00007 0.00000 -0.10745 -0.10802 2.71148 D36 -1.46000 -0.00006 0.00000 -0.12171 -0.12171 -1.58171 D37 0.63632 -0.00018 0.00000 -0.10781 -0.10753 0.52878 D38 -0.75509 0.00005 0.00000 -0.12814 -0.12852 -0.88361 D39 1.24860 0.00006 0.00000 -0.14239 -0.14221 1.10639 D40 -2.93827 -0.00005 0.00000 -0.12850 -0.12803 -3.06630 D41 1.02388 0.00000 0.00000 -0.11390 -0.11323 0.91064 D42 3.02757 0.00001 0.00000 -0.12815 -0.12692 2.90064 D43 -1.15931 -0.00010 0.00000 -0.11425 -0.11275 -1.27205 D44 1.00025 0.00002 0.00000 -0.11492 -0.11444 0.88581 D45 -0.93018 -0.00018 0.00000 -0.14191 -0.14358 -1.07375 D46 3.10520 -0.00012 0.00000 -0.13109 -0.13111 2.97409 D47 -1.11943 0.00007 0.00000 -0.10612 -0.10582 -1.22525 D48 -3.04986 -0.00013 0.00000 -0.13311 -0.13496 3.09836 D49 0.98552 -0.00007 0.00000 -0.12229 -0.12249 0.86303 D50 3.10534 -0.00008 0.00000 -0.11152 -0.11261 2.99273 D51 1.17491 -0.00028 0.00000 -0.13851 -0.14175 1.03316 D52 -1.07290 -0.00022 0.00000 -0.12769 -0.12928 -1.20218 D53 -0.07206 0.00015 0.00000 0.14868 0.14881 0.07675 D54 2.10148 0.00017 0.00000 0.15457 0.15399 2.25546 D55 -2.15313 0.00010 0.00000 0.15750 0.15760 -1.99553 D56 -2.25245 0.00005 0.00000 0.15775 0.15841 -2.09404 D57 -0.07891 0.00007 0.00000 0.16364 0.16359 0.08468 D58 1.94967 0.00000 0.00000 0.16657 0.16720 2.11687 D59 2.00015 0.00006 0.00000 0.15541 0.15552 2.15567 D60 -2.10950 0.00008 0.00000 0.16130 0.16070 -1.94880 D61 -0.08092 0.00001 0.00000 0.16423 0.16431 0.08339 D62 0.16183 -0.00007 0.00000 -0.01914 -0.02030 0.14153 D63 -2.98688 -0.00010 0.00000 -0.01686 -0.01857 -3.00545 D64 1.85043 -0.00009 0.00000 -0.03751 -0.04104 1.80939 D65 -0.09394 0.00004 0.00000 -0.00128 -0.00072 -0.09466 D66 -2.78638 0.00003 0.00000 -0.04344 -0.04377 -2.83015 D67 -1.28320 -0.00006 0.00000 -0.03995 -0.04288 -1.32609 D68 3.05562 0.00007 0.00000 -0.00372 -0.00257 3.05305 D69 0.36318 0.00006 0.00000 -0.04589 -0.04562 0.31756 D70 -0.16577 0.00007 0.00000 0.03246 0.03352 -0.13225 D71 2.98127 0.00007 0.00000 0.04567 0.04729 3.02856 D72 -1.81744 -0.00016 0.00000 -0.08419 -0.08082 -1.89826 D73 0.10430 -0.00002 0.00000 -0.03287 -0.03361 0.07068 D74 2.81995 0.00006 0.00000 -0.07997 -0.07991 2.74004 D75 1.31801 -0.00015 0.00000 -0.09899 -0.09602 1.22199 D76 -3.04343 -0.00001 0.00000 -0.04766 -0.04882 -3.09225 D77 -0.32778 0.00007 0.00000 -0.09476 -0.09511 -0.42290 D78 -0.05957 0.00018 0.00000 0.16268 0.16294 0.10337 D79 1.78730 0.00009 0.00000 0.09616 0.09746 1.88476 D80 -1.84371 0.00015 0.00000 0.14846 0.15052 -1.69319 D81 -1.85335 0.00009 0.00000 0.08811 0.08699 -1.76636 D82 -0.00648 0.00000 0.00000 0.02159 0.02151 0.01503 D83 2.64569 0.00006 0.00000 0.07389 0.07457 2.72026 D84 1.74904 0.00003 0.00000 0.14236 0.14051 1.88955 D85 -2.68728 -0.00006 0.00000 0.07584 0.07502 -2.61225 D86 -0.03510 0.00000 0.00000 0.12814 0.12808 0.09298 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.454130 0.001800 NO RMS Displacement 0.108606 0.001200 NO Predicted change in Energy=-9.221966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206370 -1.791918 -0.809581 2 6 0 -2.296959 -2.670139 0.260230 3 6 0 -0.234792 -0.876769 0.222528 4 6 0 -1.162654 -0.854056 -0.817962 5 1 0 -2.782440 -1.969676 -1.713625 6 1 0 0.655052 -0.257076 0.137442 7 1 0 -2.990596 -3.505834 0.207710 8 6 0 -0.702225 -1.226716 1.632768 9 1 0 0.134221 -1.624760 2.217002 10 1 0 -0.976444 -0.281140 2.118694 11 6 0 -1.899633 -2.188285 1.647496 12 1 0 -1.717289 -3.043108 2.307232 13 1 0 -2.777308 -1.676327 2.064048 14 1 0 -0.939163 -0.302722 -1.727156 15 6 0 -0.626990 -4.307778 -1.404697 16 8 0 0.106900 -3.524427 -2.310473 17 6 0 0.985144 -2.707990 -1.610959 18 6 0 0.674407 -2.849717 -0.167771 19 6 0 -0.318364 -3.817164 -0.046585 20 1 0 1.436328 -2.617667 0.564923 21 1 0 -0.526761 -4.423529 0.823916 22 8 0 -1.350570 -5.189322 -1.782285 23 8 0 1.805170 -2.025072 -2.167604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387074 0.000000 3 C 2.406214 2.733154 0.000000 4 C 1.403210 2.397353 1.394297 0.000000 5 H 1.086623 2.149987 3.381367 2.161140 0.000000 6 H 3.382355 3.814750 1.087696 2.138512 4.263308 7 H 2.141822 1.087326 3.808760 3.380134 2.468733 8 C 2.923521 2.551570 1.526346 2.521299 4.009692 9 H 3.829688 3.291263 2.161847 3.389229 4.906700 10 H 3.517096 3.302267 2.121383 2.997808 4.560640 11 C 2.507672 1.521367 2.553880 2.898584 3.481992 12 H 3.393995 2.159940 3.352135 3.855698 4.295823 13 H 2.932077 2.114748 3.239579 3.404295 3.789049 14 H 2.159968 3.376088 2.151031 1.086531 2.485274 15 C 3.029547 2.871000 3.817526 3.543923 3.195016 16 O 3.256606 3.621721 3.680074 3.312135 3.334931 17 C 3.415722 3.778225 2.864139 2.946006 3.840617 18 C 3.135241 3.007399 2.207148 2.789301 3.887664 19 C 2.871994 2.307518 2.953867 3.176139 3.501986 20 H 3.979997 3.746068 2.437335 3.431822 4.838355 21 H 3.523461 2.554549 3.609213 3.980108 4.189105 22 O 3.636055 3.378432 4.884910 4.445195 3.524357 23 O 4.241585 4.810193 3.345561 3.464216 4.610351 6 7 8 9 10 6 H 0.000000 7 H 4.883658 0.000000 8 C 2.240179 3.530129 0.000000 9 H 2.542911 4.164153 1.095175 0.000000 10 H 2.566655 4.255269 1.097923 1.746011 0.000000 11 C 3.540657 2.235870 1.535779 2.185969 2.170601 12 H 4.254171 2.498683 2.187358 2.334083 2.865810 13 H 4.184158 2.615068 2.166592 2.916000 2.278737 14 H 2.453636 4.267553 3.492705 4.296081 3.846091 15 C 4.519957 2.971465 4.327215 4.571075 5.361922 16 O 4.119265 3.992001 4.635009 4.909940 5.595540 17 C 3.028671 4.444167 3.945016 4.068260 4.862894 18 C 2.610617 3.742155 2.787685 2.734861 3.814554 19 C 3.695353 2.702298 3.110948 3.183598 4.198210 20 H 2.522999 4.529249 2.765582 2.326094 3.700680 21 H 4.384890 2.700436 3.302217 3.195417 4.363261 22 O 5.659940 3.079593 5.271165 5.559226 6.280753 23 O 3.124391 5.552851 4.622470 4.709256 5.399169 11 12 13 14 15 11 C 0.000000 12 H 1.095091 0.000000 13 H 1.098148 1.746673 0.000000 14 H 3.983230 4.938773 4.431568 0.000000 15 C 3.927817 4.070203 4.855985 4.030125 0.000000 16 O 4.634325 4.988240 5.556129 3.437134 1.404516 17 C 4.382872 4.771548 5.359669 3.082495 2.280536 18 C 3.218442 3.447210 4.274599 3.394476 2.312912 19 C 2.832591 2.845454 3.883859 3.944745 1.476624 20 H 3.533408 3.627940 4.570364 4.031818 3.315594 21 H 2.749432 2.350137 3.761650 4.864061 2.233866 22 O 4.590325 4.633019 5.401018 4.904197 1.201358 23 O 5.320451 5.785178 6.247208 3.269839 3.421722 16 17 18 19 20 16 O 0.000000 17 C 1.388237 0.000000 18 C 2.316996 1.483049 0.000000 19 C 2.322011 2.318764 1.391486 0.000000 20 H 3.295072 2.224003 1.082226 2.211715 0.000000 21 H 3.321793 3.340292 2.214302 1.081147 2.679913 22 O 2.274879 3.412026 3.490120 2.441500 4.459776 23 O 2.269934 1.203609 2.440901 3.495671 2.820269 21 22 23 21 H 0.000000 22 O 2.838553 0.000000 23 O 4.487727 4.485493 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 0.906062 -0.579269 1.516521 2 6 0 1.280360 -1.348820 0.424886 3 6 0 1.327088 1.372344 0.173460 4 6 0 0.953436 0.818044 1.397061 5 1 0 0.382066 -1.034195 2.352714 6 1 0 1.215578 2.445357 0.034575 7 1 0 1.094752 -2.420106 0.438042 8 6 0 2.387870 0.671677 -0.671254 9 1 0 2.264565 0.939804 -1.725916 10 1 0 3.357571 1.091237 -0.372786 11 6 0 2.397074 -0.852266 -0.481173 12 1 0 2.364711 -1.374899 -1.442958 13 1 0 3.340963 -1.158509 -0.010836 14 1 0 0.472224 1.440837 2.146136 15 6 0 -1.510563 -1.151029 -0.218750 16 8 0 -2.081392 -0.003226 0.355155 17 6 0 -1.502121 1.129419 -0.200511 18 6 0 -0.373589 0.682425 -1.052595 19 6 0 -0.373866 -0.709060 -1.051219 20 1 0 -0.026277 1.322690 -1.853000 21 1 0 0.043533 -1.355973 -1.810272 22 8 0 -1.949215 -2.246986 0.004235 23 8 0 -1.901916 2.238083 0.043827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264776 0.8511093 0.6491727 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.4804502676 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= 8.26D-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= 0.999535 0.030237 0.001280 0.003663 Ang= 3.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682723970 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023676 0.001369928 -0.001309735 2 6 0.001935197 -0.000001039 0.004205808 3 6 -0.002907223 -0.002607216 0.002329038 4 6 -0.000414338 0.000295619 -0.000788198 5 1 0.000129061 0.000193212 -0.000213621 6 1 -0.000064642 -0.000304242 0.000966115 7 1 0.000080569 0.000126030 0.000245612 8 6 0.009426196 0.008012283 -0.003642399 9 1 0.000443863 0.000263813 0.000190671 10 1 -0.000253235 -0.000236738 0.000202803 11 6 -0.008656715 -0.007073581 -0.002118507 12 1 0.000036973 0.000123533 0.000159363 13 1 -0.000373204 -0.000101661 0.000099852 14 1 -0.000285509 0.000158374 -0.000119338 15 6 -0.000793198 -0.000796298 0.000898319 16 8 -0.002111963 -0.000988604 -0.002191478 17 6 0.003219138 0.002597540 0.000026890 18 6 0.003787791 0.002980228 0.002142989 19 6 -0.002252806 -0.000811068 -0.001539084 20 1 -0.000013136 -0.000325543 0.000168624 21 1 -0.000090003 -0.000895359 -0.000705546 22 8 -0.000058155 -0.000306436 0.000094972 23 8 -0.000808335 -0.001672777 0.000896853 ------------------------------------------------------------------- Cartesian Forces: Max 0.009426196 RMS 0.002453947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009074141 RMS 0.000991053 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 18 19 23 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03207 0.00108 0.00122 0.00781 0.01029 Eigenvalues --- 0.01270 0.01394 0.01484 0.01731 0.02200 Eigenvalues --- 0.02355 0.02549 0.02657 0.03021 0.03139 Eigenvalues --- 0.03410 0.03769 0.03851 0.03900 0.04067 Eigenvalues --- 0.04251 0.04306 0.04864 0.04969 0.05715 Eigenvalues --- 0.05932 0.06127 0.06534 0.07157 0.07439 Eigenvalues --- 0.08606 0.09527 0.10221 0.12089 0.12213 Eigenvalues --- 0.12404 0.12955 0.15916 0.17156 0.19108 Eigenvalues --- 0.21742 0.22003 0.22242 0.23138 0.24075 Eigenvalues --- 0.26076 0.26566 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39220 0.39250 0.39361 0.39443 Eigenvalues --- 0.39516 0.39632 0.45214 0.49088 0.50732 Eigenvalues --- 0.60950 0.63622 0.66210 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D83 D66 1 -0.57321 -0.56838 0.15916 -0.14596 0.13573 D32 D5 D85 D31 D77 1 -0.13017 0.12937 0.12402 -0.12169 -0.12068 RFO step: Lambda0=7.481607919D-06 Lambda=-1.13739289D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03334169 RMS(Int)= 0.00049331 Iteration 2 RMS(Cart)= 0.00066616 RMS(Int)= 0.00014124 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00014124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62119 0.00211 0.00000 0.00630 0.00630 2.62749 R2 2.65168 -0.00024 0.00000 -0.00004 -0.00017 2.65151 R3 2.05342 0.00008 0.00000 0.00015 0.00015 2.05357 R4 2.05475 -0.00016 0.00000 0.00009 0.00009 2.05484 R5 2.87497 -0.00295 0.00000 -0.01532 -0.01529 2.85968 R6 4.36058 -0.00004 0.00000 -0.03061 -0.03067 4.32991 R7 2.63484 0.00100 0.00000 -0.00279 -0.00291 2.63193 R8 2.05545 -0.00030 0.00000 -0.00020 -0.00020 2.05525 R9 2.88438 -0.00400 0.00000 -0.02221 -0.02210 2.86227 R10 4.17090 0.00052 0.00000 0.06682 0.06685 4.23776 R11 2.05325 0.00012 0.00000 0.00015 0.00015 2.05340 R12 2.06958 0.00034 0.00000 0.00039 0.00039 2.06998 R13 2.07477 -0.00005 0.00000 -0.00018 -0.00018 2.07459 R14 2.90220 0.00907 0.00000 0.04717 0.04736 2.94956 R15 2.06942 0.00000 0.00000 -0.00015 -0.00015 2.06927 R16 2.07520 0.00029 0.00000 0.00016 0.00016 2.07536 R17 2.65415 0.00079 0.00000 -0.00303 -0.00298 2.65117 R18 2.79042 -0.00013 0.00000 0.00158 0.00157 2.79198 R19 2.27024 0.00023 0.00000 0.00091 0.00091 2.27115 R20 2.62339 0.00326 0.00000 0.02126 0.02130 2.64469 R21 2.80256 0.00066 0.00000 -0.00098 -0.00099 2.80157 R22 2.27449 -0.00191 0.00000 -0.00385 -0.00385 2.27064 R23 2.62953 0.00338 0.00000 0.00469 0.00458 2.63410 R24 2.04511 0.00004 0.00000 -0.00028 -0.00028 2.04483 R25 2.04307 -0.00005 0.00000 0.00049 0.00049 2.04356 A1 2.06731 0.00023 0.00000 0.00147 0.00149 2.06880 A2 2.09842 0.00020 0.00000 -0.00120 -0.00125 2.09716 A3 2.09289 -0.00045 0.00000 -0.00237 -0.00241 2.09048 A4 2.08407 0.00014 0.00000 -0.00567 -0.00585 2.07822 A5 2.07796 0.00020 0.00000 0.00804 0.00809 2.08605 A6 1.72761 -0.00031 0.00000 -0.00146 -0.00150 1.72612 A7 2.04213 -0.00041 0.00000 -0.00439 -0.00422 2.03791 A8 1.73000 -0.00023 0.00000 -0.00634 -0.00610 1.72389 A9 1.62557 0.00072 0.00000 0.01323 0.01280 1.63837 A10 2.06776 0.00022 0.00000 0.00672 0.00669 2.07446 A11 2.08222 0.00071 0.00000 0.00752 0.00740 2.08963 A12 1.72817 0.00001 0.00000 0.00014 0.00014 1.72831 A13 2.04141 -0.00109 0.00000 -0.01148 -0.01136 2.03005 A14 1.72991 -0.00014 0.00000 -0.00496 -0.00484 1.72506 A15 1.65549 0.00045 0.00000 -0.00164 -0.00178 1.65371 A16 2.07104 0.00017 0.00000 -0.00323 -0.00332 2.06772 A17 2.09110 -0.00032 0.00000 -0.00004 -0.00005 2.09105 A18 2.08959 0.00017 0.00000 0.00438 0.00445 2.09404 A19 1.92018 0.00007 0.00000 0.00700 0.00709 1.92727 A20 1.86288 0.00036 0.00000 0.00823 0.00824 1.87112 A21 1.97271 -0.00055 0.00000 -0.00438 -0.00463 1.96808 A22 1.84177 -0.00016 0.00000 0.00249 0.00238 1.84415 A23 1.94207 0.00035 0.00000 -0.00299 -0.00294 1.93913 A24 1.91798 -0.00005 0.00000 -0.00955 -0.00943 1.90856 A25 1.97489 -0.00102 0.00000 -0.00758 -0.00792 1.96697 A26 1.92367 0.00042 0.00000 0.00805 0.00810 1.93178 A27 1.85961 0.00023 0.00000 0.00717 0.00727 1.86688 A28 1.94410 0.00029 0.00000 -0.00504 -0.00496 1.93914 A29 1.91228 0.00036 0.00000 -0.00353 -0.00336 1.90892 A30 1.84260 -0.00022 0.00000 0.00202 0.00191 1.84451 A31 1.87404 0.00017 0.00000 0.00111 0.00103 1.87507 A32 2.11915 0.00010 0.00000 0.00444 0.00448 2.12364 A33 2.28997 -0.00028 0.00000 -0.00556 -0.00552 2.28446 A34 1.91093 -0.00004 0.00000 -0.00384 -0.00383 1.90710 A35 1.87715 -0.00004 0.00000 -0.00055 -0.00064 1.87651 A36 2.13137 -0.00003 0.00000 -0.00407 -0.00404 2.12733 A37 2.27447 0.00007 0.00000 0.00476 0.00479 2.27926 A38 1.74464 0.00034 0.00000 -0.01393 -0.01375 1.73089 A39 1.88829 -0.00039 0.00000 -0.01159 -0.01212 1.87617 A40 1.54942 0.00049 0.00000 0.01545 0.01566 1.56508 A41 1.87620 -0.00072 0.00000 -0.00252 -0.00253 1.87367 A42 2.08383 0.00022 0.00000 0.00586 0.00590 2.08973 A43 2.20485 0.00029 0.00000 0.00104 0.00099 2.20584 A44 1.67924 -0.00005 0.00000 0.01167 0.01178 1.69102 A45 1.85224 0.00010 0.00000 0.01141 0.01089 1.86313 A46 1.57725 -0.00010 0.00000 -0.00820 -0.00795 1.56930 A47 1.87551 0.00061 0.00000 0.00417 0.00422 1.87973 A48 2.11053 -0.00077 0.00000 -0.01216 -0.01214 2.09839 A49 2.21128 0.00015 0.00000 0.00168 0.00152 2.21281 D1 -2.96466 0.00020 0.00000 0.00088 0.00097 -2.96368 D2 0.60566 0.00049 0.00000 0.00714 0.00706 0.61273 D3 -1.11698 -0.00022 0.00000 -0.00945 -0.00909 -1.12607 D4 -0.05956 0.00006 0.00000 -0.00935 -0.00940 -0.06896 D5 -2.77243 0.00035 0.00000 -0.00309 -0.00331 -2.77573 D6 1.78812 -0.00036 0.00000 -0.01968 -0.01946 1.76866 D7 0.04020 -0.00005 0.00000 -0.01885 -0.01897 0.02123 D8 2.91431 0.00007 0.00000 -0.01353 -0.01372 2.90059 D9 -2.86567 -0.00001 0.00000 -0.00881 -0.00880 -2.87447 D10 0.00845 0.00011 0.00000 -0.00349 -0.00355 0.00490 D11 -0.63783 0.00001 0.00000 0.02650 0.02647 -0.61136 D12 -2.82757 0.00007 0.00000 0.03258 0.03269 -2.79488 D13 1.46468 0.00000 0.00000 0.02242 0.02242 1.48710 D14 2.92235 0.00016 0.00000 0.03303 0.03291 2.95526 D15 0.73261 0.00022 0.00000 0.03911 0.03913 0.77174 D16 -1.25833 0.00016 0.00000 0.02895 0.02886 -1.22947 D17 1.14393 0.00010 0.00000 0.03389 0.03375 1.17767 D18 -1.04581 0.00016 0.00000 0.03997 0.03996 -1.00585 D19 -3.03675 0.00010 0.00000 0.02981 0.02970 -3.00705 D20 -1.03386 -0.00044 0.00000 0.03430 0.03441 -0.99946 D21 0.88984 0.00021 0.00000 0.04534 0.04568 0.93552 D22 3.13441 0.00036 0.00000 0.04678 0.04689 -3.10188 D23 1.09422 -0.00045 0.00000 0.02609 0.02612 1.12034 D24 3.01793 0.00020 0.00000 0.03713 0.03739 3.05532 D25 -1.02069 0.00035 0.00000 0.03858 0.03860 -0.98209 D26 -3.12958 -0.00075 0.00000 0.02345 0.02356 -3.10602 D27 -1.20587 -0.00010 0.00000 0.03449 0.03483 -1.17104 D28 1.03870 0.00005 0.00000 0.03594 0.03604 1.07474 D29 2.97855 0.00015 0.00000 -0.00329 -0.00343 2.97511 D30 0.10420 0.00010 0.00000 -0.00791 -0.00798 0.09621 D31 -0.62334 -0.00050 0.00000 0.00019 0.00011 -0.62323 D32 2.78549 -0.00054 0.00000 -0.00444 -0.00444 2.78106 D33 1.13585 0.00023 0.00000 0.00036 0.00009 1.13594 D34 -1.73850 0.00018 0.00000 -0.00427 -0.00446 -1.74296 D35 2.71148 0.00043 0.00000 0.02779 0.02776 2.73924 D36 -1.58171 0.00047 0.00000 0.03853 0.03858 -1.54313 D37 0.52878 0.00032 0.00000 0.02957 0.02960 0.55838 D38 -0.88361 0.00012 0.00000 0.03583 0.03574 -0.84787 D39 1.10639 0.00016 0.00000 0.04657 0.04656 1.15296 D40 -3.06630 0.00001 0.00000 0.03760 0.03758 -3.02872 D41 0.91064 -0.00001 0.00000 0.02697 0.02704 0.93768 D42 2.90064 0.00003 0.00000 0.03771 0.03786 2.93850 D43 -1.27205 -0.00012 0.00000 0.02874 0.02888 -1.24317 D44 0.88581 -0.00036 0.00000 0.03015 0.03017 0.91599 D45 -1.07375 0.00041 0.00000 0.04264 0.04243 -1.03133 D46 2.97409 -0.00001 0.00000 0.03800 0.03798 3.01207 D47 -1.22525 -0.00056 0.00000 0.02444 0.02446 -1.20079 D48 3.09836 0.00021 0.00000 0.03693 0.03672 3.13508 D49 0.86303 -0.00021 0.00000 0.03230 0.03227 0.89529 D50 2.99273 0.00048 0.00000 0.03754 0.03741 3.03014 D51 1.03316 0.00125 0.00000 0.05003 0.04967 1.08282 D52 -1.20218 0.00083 0.00000 0.04539 0.04522 -1.15696 D53 0.07675 -0.00001 0.00000 -0.03829 -0.03823 0.03852 D54 2.25546 -0.00001 0.00000 -0.03742 -0.03744 2.21802 D55 -1.99553 0.00011 0.00000 -0.04009 -0.04007 -2.03559 D56 -2.09404 0.00005 0.00000 -0.04190 -0.04182 -2.13586 D57 0.08468 0.00005 0.00000 -0.04103 -0.04103 0.04365 D58 2.11687 0.00017 0.00000 -0.04370 -0.04365 2.07322 D59 2.15567 0.00006 0.00000 -0.03729 -0.03725 2.11842 D60 -1.94880 0.00006 0.00000 -0.03642 -0.03646 -1.98526 D61 0.08339 0.00018 0.00000 -0.03909 -0.03908 0.04431 D62 0.14153 0.00011 0.00000 0.00802 0.00792 0.14945 D63 -3.00545 0.00021 0.00000 0.00795 0.00779 -2.99766 D64 1.80939 0.00025 0.00000 0.01860 0.01829 1.82767 D65 -0.09466 0.00003 0.00000 0.00111 0.00114 -0.09351 D66 -2.83015 -0.00002 0.00000 0.01420 0.01413 -2.81602 D67 -1.32609 0.00013 0.00000 0.01862 0.01838 -1.30771 D68 3.05305 -0.00009 0.00000 0.00113 0.00124 3.05429 D69 0.31756 -0.00014 0.00000 0.01423 0.01422 0.33179 D70 -0.13225 -0.00025 0.00000 -0.01437 -0.01430 -0.14654 D71 3.02856 -0.00028 0.00000 -0.02114 -0.02101 3.00754 D72 -1.89826 0.00078 0.00000 0.03446 0.03471 -1.86355 D73 0.07068 0.00026 0.00000 0.01513 0.01506 0.08574 D74 2.74004 -0.00005 0.00000 0.02319 0.02314 2.76318 D75 1.22199 0.00081 0.00000 0.04184 0.04208 1.26407 D76 -3.09225 0.00029 0.00000 0.02251 0.02243 -3.06982 D77 -0.42290 -0.00002 0.00000 0.03056 0.03051 -0.39238 D78 0.10337 -0.00051 0.00000 -0.05096 -0.05093 0.05245 D79 1.88476 -0.00031 0.00000 -0.03213 -0.03198 1.85278 D80 -1.69319 -0.00053 0.00000 -0.05031 -0.05011 -1.74330 D81 -1.76636 -0.00042 0.00000 -0.02900 -0.02915 -1.79550 D82 0.01503 -0.00022 0.00000 -0.01017 -0.01020 0.00483 D83 2.72026 -0.00044 0.00000 -0.02834 -0.02833 2.69193 D84 1.88955 -0.00003 0.00000 -0.03934 -0.03953 1.85001 D85 -2.61225 0.00017 0.00000 -0.02051 -0.02058 -2.63284 D86 0.09298 -0.00005 0.00000 -0.03869 -0.03871 0.05427 Item Value Threshold Converged? Maximum Force 0.009074 0.000450 NO RMS Force 0.000991 0.000300 NO Maximum Displacement 0.146460 0.001800 NO RMS Displacement 0.033359 0.001200 NO Predicted change in Energy=-6.163711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216527 -1.799111 -0.797327 2 6 0 -2.289640 -2.676222 0.279039 3 6 0 -0.247647 -0.863438 0.212508 4 6 0 -1.175626 -0.858663 -0.826050 5 1 0 -2.798895 -1.987123 -1.695334 6 1 0 0.645145 -0.249028 0.121526 7 1 0 -2.983653 -3.512069 0.233334 8 6 0 -0.699063 -1.187326 1.621579 9 1 0 0.144800 -1.547257 2.220086 10 1 0 -1.011690 -0.243680 2.087434 11 6 0 -1.886136 -2.200137 1.657639 12 1 0 -1.659376 -3.050332 2.309405 13 1 0 -2.766426 -1.714086 2.099181 14 1 0 -0.959823 -0.319677 -1.744555 15 6 0 -0.640785 -4.282784 -1.437106 16 8 0 0.118523 -3.500336 -2.319976 17 6 0 1.019153 -2.719177 -1.586985 18 6 0 0.678355 -2.872986 -0.152385 19 6 0 -0.336894 -3.824180 -0.065903 20 1 0 1.423951 -2.659527 0.602209 21 1 0 -0.560963 -4.456874 0.781993 22 8 0 -1.380908 -5.142918 -1.833096 23 8 0 1.872787 -2.064260 -2.121927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390408 0.000000 3 C 2.402444 2.731363 0.000000 4 C 1.403120 2.401202 1.392756 0.000000 5 H 1.086700 2.152289 3.378075 2.159648 0.000000 6 H 3.381748 3.811698 1.087592 2.141206 4.264196 7 H 2.141254 1.087374 3.808071 3.381097 2.465635 8 C 2.920289 2.559133 1.514649 2.515158 4.006355 9 H 3.839802 3.311906 2.156848 3.390668 4.918266 10 H 3.491825 3.289484 2.117359 2.982192 4.532441 11 C 2.509350 1.513277 2.561213 2.910856 3.481512 12 H 3.395254 2.158605 3.342523 3.855970 4.297307 13 H 2.949470 2.113278 3.259966 3.437931 3.804464 14 H 2.159924 3.378854 2.152433 1.086613 2.482938 15 C 3.010135 2.871397 3.816767 3.519098 3.161357 16 O 3.265745 3.637760 3.674342 3.299254 3.345343 17 C 3.455389 3.798948 2.878668 2.976170 3.889104 18 C 3.154283 3.005634 2.242524 2.819321 3.905984 19 C 2.858130 2.291290 2.975142 3.174206 3.477251 20 H 3.994008 3.727664 2.484360 3.469991 4.854200 21 H 3.506971 2.532194 3.651748 3.988827 4.152729 22 O 3.598905 3.372164 4.876753 4.405805 3.462471 23 O 4.306664 4.844061 3.374582 3.524994 4.691752 6 7 8 9 10 6 H 0.000000 7 H 4.881405 0.000000 8 C 2.222039 3.542739 0.000000 9 H 2.517875 4.194626 1.095384 0.000000 10 H 2.570978 4.243664 1.097827 1.747679 0.000000 11 C 3.545962 2.225837 1.560842 2.206196 2.185658 12 H 4.236146 2.505390 2.205923 2.349950 2.888956 13 H 4.206701 2.600252 2.186222 2.918508 2.289395 14 H 2.462351 4.266063 3.485925 4.294825 3.833093 15 C 4.511556 2.978826 4.352105 4.634146 5.373483 16 O 4.099911 4.017839 4.642664 4.942406 5.595396 17 C 3.026636 4.468187 3.948889 4.078196 4.873784 18 C 2.638425 3.737313 2.808146 2.769631 3.845295 19 C 3.712309 2.681844 3.151470 3.262231 4.232280 20 H 2.578391 4.504428 2.777352 2.343266 3.738256 21 H 4.426836 2.657651 3.378450 3.321458 4.433772 22 O 5.645848 3.081978 5.295885 5.628930 6.285651 23 O 3.136121 5.588238 4.625718 4.701734 5.417882 11 12 13 14 15 11 C 0.000000 12 H 1.095012 0.000000 13 H 1.098233 1.747943 0.000000 14 H 3.996136 4.937655 4.470178 0.000000 15 C 3.932654 4.073427 4.860235 3.987797 0.000000 16 O 4.640107 4.979417 5.571586 3.407423 1.402937 17 C 4.386079 4.739835 5.378535 3.114285 2.285328 18 C 3.210222 3.399536 4.275408 3.426080 2.319088 19 C 2.829887 2.826639 3.878493 3.935410 1.477453 20 H 3.504518 3.546005 4.549070 4.082227 3.325193 21 H 2.759656 2.349012 3.757916 4.864045 2.227349 22 O 4.593521 4.649384 5.398087 4.842396 1.201841 23 O 5.332267 5.751975 6.281931 3.348083 3.421822 16 17 18 19 20 16 O 0.000000 17 C 1.399507 0.000000 18 C 2.324959 1.482525 0.000000 19 C 2.322310 2.318100 1.393908 0.000000 20 H 3.309119 2.227104 1.082077 2.214354 0.000000 21 H 3.316456 3.335928 2.217582 1.081405 2.683778 22 O 2.276713 3.419852 3.495418 2.439673 4.468241 23 O 2.275737 1.201569 2.441270 3.493886 2.824308 21 22 23 21 H 0.000000 22 O 2.825182 0.000000 23 O 4.481126 4.488662 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 0.923451 -0.637829 1.489237 2 6 0 1.299945 -1.356048 0.359792 3 6 0 1.322514 1.372400 0.235654 4 6 0 0.947295 0.763876 1.430928 5 1 0 0.406157 -1.135290 2.305237 6 1 0 1.194157 2.447305 0.130970 7 1 0 1.127757 -2.429404 0.334471 8 6 0 2.393135 0.736903 -0.626945 9 1 0 2.293273 1.068266 -1.666220 10 1 0 3.360443 1.126159 -0.283405 11 6 0 2.399306 -0.821032 -0.531931 12 1 0 2.347059 -1.276891 -1.526172 13 1 0 3.352536 -1.155983 -0.101496 14 1 0 0.452451 1.345160 2.204210 15 6 0 -1.506441 -1.150383 -0.211888 16 8 0 -2.079412 -0.009518 0.369803 17 6 0 -1.512664 1.134918 -0.202633 18 6 0 -0.381964 0.694583 -1.054397 19 6 0 -0.379351 -0.699322 -1.053956 20 1 0 -0.027301 1.336897 -1.849720 21 1 0 0.018030 -1.346374 -1.823922 22 8 0 -1.931848 -2.252561 0.008687 23 8 0 -1.933231 2.236047 0.030619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232544 0.8476933 0.6463344 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2017214930 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= 8.32D-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= 0.999940 -0.010402 -0.000790 -0.003267 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683304256 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034828 0.000168004 -0.000022789 2 6 0.000098320 -0.000248941 -0.000237641 3 6 0.000023182 0.000218708 -0.000397170 4 6 -0.000033731 -0.000274339 -0.000015424 5 1 -0.000016996 0.000018762 0.000017971 6 1 0.000106952 -0.000150602 -0.000290114 7 1 0.000031848 -0.000073717 -0.000040406 8 6 -0.001055254 -0.001055130 0.000590275 9 1 -0.000045778 0.000139460 0.000070494 10 1 -0.000127157 -0.000004013 -0.000117932 11 6 0.001157966 0.000932463 0.000485486 12 1 -0.000007854 -0.000055761 -0.000082161 13 1 0.000106326 0.000155591 0.000002483 14 1 -0.000105397 0.000088818 0.000009123 15 6 0.000166559 0.000059271 -0.000337158 16 8 0.000075608 0.000636256 0.000956692 17 6 -0.000626289 -0.000407335 -0.000079165 18 6 0.000592326 -0.000225186 -0.000023648 19 6 -0.000641018 0.000155502 -0.000317480 20 1 -0.000202780 0.000301040 0.000047759 21 1 0.000088723 -0.000229048 -0.000145812 22 8 0.000204279 0.000132543 -0.000002627 23 8 0.000175340 -0.000282347 -0.000070756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157966 RMS 0.000362643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001190787 RMS 0.000167268 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 22 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03189 -0.00193 0.00204 0.00928 0.00999 Eigenvalues --- 0.01276 0.01420 0.01493 0.01739 0.02197 Eigenvalues --- 0.02355 0.02567 0.02653 0.03010 0.03159 Eigenvalues --- 0.03415 0.03766 0.03854 0.03883 0.04064 Eigenvalues --- 0.04258 0.04315 0.04887 0.04954 0.05752 Eigenvalues --- 0.05946 0.06154 0.06465 0.07181 0.07449 Eigenvalues --- 0.08608 0.09536 0.10277 0.12064 0.12223 Eigenvalues --- 0.12458 0.12953 0.16136 0.17150 0.19519 Eigenvalues --- 0.21816 0.21946 0.22268 0.23199 0.24244 Eigenvalues --- 0.26097 0.26581 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39221 0.39250 0.39361 0.39444 Eigenvalues --- 0.39516 0.39632 0.45210 0.49075 0.50734 Eigenvalues --- 0.60964 0.63644 0.66299 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D83 D66 1 -0.57249 -0.56306 0.15994 -0.14561 0.13651 D32 D5 D31 D77 D85 1 -0.13259 0.13248 -0.12469 -0.12402 0.12319 RFO step: Lambda0=7.951336445D-07 Lambda=-2.01861432D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07724055 RMS(Int)= 0.00260336 Iteration 2 RMS(Cart)= 0.00346306 RMS(Int)= 0.00070442 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00070441 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62749 -0.00001 0.00000 -0.00018 -0.00005 2.62744 R2 2.65151 -0.00030 0.00000 -0.00162 -0.00109 2.65042 R3 2.05357 -0.00001 0.00000 -0.00002 -0.00002 2.05354 R4 2.05484 0.00004 0.00000 0.00039 0.00039 2.05522 R5 2.85968 0.00055 0.00000 0.01219 0.01214 2.87182 R6 4.32991 -0.00021 0.00000 0.01776 0.01783 4.34774 R7 2.63193 -0.00005 0.00000 -0.00145 -0.00107 2.63085 R8 2.05525 0.00003 0.00000 -0.00012 -0.00012 2.05513 R9 2.86227 0.00061 0.00000 0.01391 0.01385 2.87613 R10 4.23776 -0.00007 0.00000 -0.01682 -0.01714 4.22061 R11 2.05340 0.00002 0.00000 0.00009 0.00009 2.05349 R12 2.06998 -0.00005 0.00000 -0.00118 -0.00118 2.06879 R13 2.07459 -0.00001 0.00000 0.00039 0.00039 2.07498 R14 2.94956 -0.00119 0.00000 -0.03642 -0.03651 2.91305 R15 2.06927 -0.00001 0.00000 0.00046 0.00046 2.06973 R16 2.07536 -0.00001 0.00000 -0.00049 -0.00049 2.07487 R17 2.65117 -0.00044 0.00000 -0.00808 -0.00776 2.64340 R18 2.79198 -0.00017 0.00000 -0.00189 -0.00196 2.79002 R19 2.27115 -0.00022 0.00000 -0.00083 -0.00083 2.27032 R20 2.64469 -0.00087 0.00000 -0.01793 -0.01765 2.62703 R21 2.80157 -0.00039 0.00000 -0.00475 -0.00490 2.79667 R22 2.27064 0.00000 0.00000 0.00265 0.00265 2.27329 R23 2.63410 0.00011 0.00000 0.00333 0.00253 2.63663 R24 2.04483 -0.00004 0.00000 -0.00027 -0.00027 2.04456 R25 2.04356 0.00000 0.00000 -0.00003 -0.00003 2.04353 A1 2.06880 0.00002 0.00000 0.00433 0.00339 2.07219 A2 2.09716 -0.00001 0.00000 -0.00555 -0.00503 2.09213 A3 2.09048 -0.00001 0.00000 -0.00014 0.00024 2.09072 A4 2.07822 -0.00007 0.00000 -0.00636 -0.00607 2.07215 A5 2.08605 -0.00007 0.00000 0.01193 0.01074 2.09679 A6 1.72612 0.00005 0.00000 -0.01851 -0.01873 1.70738 A7 2.03791 0.00014 0.00000 0.00424 0.00485 2.04275 A8 1.72389 -0.00005 0.00000 0.00919 0.00977 1.73366 A9 1.63837 0.00002 0.00000 -0.01300 -0.01329 1.62508 A10 2.07446 -0.00007 0.00000 0.00063 0.00063 2.07508 A11 2.08963 -0.00007 0.00000 -0.01933 -0.01983 2.06980 A12 1.72831 0.00008 0.00000 0.01457 0.01448 1.74280 A13 2.03005 0.00015 0.00000 0.00979 0.01027 2.04032 A14 1.72506 -0.00007 0.00000 -0.00479 -0.00399 1.72107 A15 1.65371 -0.00004 0.00000 0.00994 0.00895 1.66266 A16 2.06772 -0.00004 0.00000 -0.00113 -0.00184 2.06588 A17 2.09105 -0.00003 0.00000 -0.00184 -0.00152 2.08953 A18 2.09404 0.00009 0.00000 0.00586 0.00612 2.10016 A19 1.92727 -0.00001 0.00000 0.00391 0.00495 1.93222 A20 1.87112 -0.00004 0.00000 -0.01408 -0.01315 1.85797 A21 1.96808 0.00008 0.00000 0.00686 0.00367 1.97175 A22 1.84415 0.00002 0.00000 0.00389 0.00342 1.84757 A23 1.93913 -0.00001 0.00000 0.00040 0.00105 1.94018 A24 1.90856 -0.00005 0.00000 -0.00182 -0.00063 1.90793 A25 1.96697 0.00006 0.00000 0.00757 0.00459 1.97156 A26 1.93178 -0.00004 0.00000 -0.01101 -0.01001 1.92176 A27 1.86688 0.00003 0.00000 0.00504 0.00590 1.87278 A28 1.93914 0.00004 0.00000 0.00228 0.00297 1.94211 A29 1.90892 -0.00014 0.00000 -0.00264 -0.00159 1.90733 A30 1.84451 0.00005 0.00000 -0.00166 -0.00211 1.84240 A31 1.87507 -0.00019 0.00000 -0.00212 -0.00254 1.87254 A32 2.12364 0.00000 0.00000 -0.00056 -0.00036 2.12328 A33 2.28446 0.00018 0.00000 0.00267 0.00288 2.28734 A34 1.90710 0.00034 0.00000 0.00413 0.00422 1.91133 A35 1.87651 0.00001 0.00000 0.00170 0.00113 1.87765 A36 2.12733 -0.00012 0.00000 -0.00173 -0.00147 2.12586 A37 2.27926 0.00010 0.00000 0.00013 0.00040 2.27966 A38 1.73089 0.00000 0.00000 -0.03375 -0.03242 1.69847 A39 1.87617 -0.00006 0.00000 0.01469 0.01203 1.88820 A40 1.56508 0.00001 0.00000 0.01834 0.01917 1.58425 A41 1.87367 -0.00008 0.00000 -0.00445 -0.00436 1.86931 A42 2.08973 0.00002 0.00000 0.00199 0.00211 2.09184 A43 2.20584 0.00009 0.00000 0.00073 0.00068 2.20652 A44 1.69102 0.00010 0.00000 0.03874 0.03992 1.73095 A45 1.86313 -0.00003 0.00000 -0.00995 -0.01232 1.85081 A46 1.56930 0.00001 0.00000 -0.02513 -0.02424 1.54505 A47 1.87973 -0.00010 0.00000 -0.00152 -0.00146 1.87828 A48 2.09839 0.00006 0.00000 -0.00098 -0.00078 2.09761 A49 2.21281 0.00001 0.00000 0.00339 0.00324 2.21605 D1 -2.96368 0.00003 0.00000 0.00560 0.00563 -2.95805 D2 0.61273 0.00002 0.00000 -0.02033 -0.02051 0.59222 D3 -1.12607 -0.00001 0.00000 0.00305 0.00387 -1.12219 D4 -0.06896 0.00003 0.00000 -0.00055 -0.00061 -0.06957 D5 -2.77573 0.00002 0.00000 -0.02649 -0.02675 -2.80248 D6 1.76866 -0.00002 0.00000 -0.00310 -0.00237 1.76629 D7 0.02123 -0.00005 0.00000 -0.03032 -0.03002 -0.00879 D8 2.90059 0.00003 0.00000 -0.01719 -0.01716 2.88343 D9 -2.87447 -0.00005 0.00000 -0.02340 -0.02302 -2.89748 D10 0.00490 0.00003 0.00000 -0.01028 -0.01016 -0.00526 D11 -0.61136 0.00001 0.00000 0.11188 0.11181 -0.49955 D12 -2.79488 -0.00006 0.00000 0.11170 0.11221 -2.68267 D13 1.48710 -0.00011 0.00000 0.11647 0.11656 1.60366 D14 2.95526 0.00005 0.00000 0.08918 0.08879 3.04405 D15 0.77174 -0.00002 0.00000 0.08899 0.08919 0.86093 D16 -1.22947 -0.00007 0.00000 0.09376 0.09354 -1.13593 D17 1.17767 0.00007 0.00000 0.08490 0.08395 1.26162 D18 -1.00585 0.00000 0.00000 0.08471 0.08435 -0.92150 D19 -3.00705 -0.00005 0.00000 0.08948 0.08870 -2.91835 D20 -0.99946 0.00018 0.00000 0.08548 0.08526 -0.91419 D21 0.93552 0.00010 0.00000 0.09568 0.09521 1.03073 D22 -3.10188 0.00011 0.00000 0.08728 0.08715 -3.01473 D23 1.12034 0.00010 0.00000 0.07623 0.07637 1.19671 D24 3.05532 0.00003 0.00000 0.08644 0.08631 -3.14156 D25 -0.98209 0.00003 0.00000 0.07803 0.07826 -0.90383 D26 -3.10602 0.00024 0.00000 0.07930 0.08000 -3.02601 D27 -1.17104 0.00016 0.00000 0.08951 0.08995 -1.08109 D28 1.07474 0.00017 0.00000 0.08110 0.08189 1.15664 D29 2.97511 -0.00003 0.00000 0.01072 0.01063 2.98575 D30 0.09621 -0.00009 0.00000 -0.00124 -0.00112 0.09510 D31 -0.62323 0.00004 0.00000 -0.00821 -0.00751 -0.63074 D32 2.78106 -0.00002 0.00000 -0.02016 -0.01926 2.76180 D33 1.13594 0.00002 0.00000 0.00724 0.00621 1.14215 D34 -1.74296 -0.00004 0.00000 -0.00472 -0.00554 -1.74850 D35 2.73924 0.00008 0.00000 0.11112 0.11048 2.84972 D36 -1.54313 0.00008 0.00000 0.10996 0.10977 -1.43335 D37 0.55838 0.00004 0.00000 0.10245 0.10245 0.66083 D38 -0.84787 0.00009 0.00000 0.09059 0.09045 -0.75741 D39 1.15296 0.00009 0.00000 0.08943 0.08974 1.24270 D40 -3.02872 0.00005 0.00000 0.08191 0.08242 -2.94630 D41 0.93768 0.00002 0.00000 0.09226 0.09273 1.03042 D42 2.93850 0.00002 0.00000 0.09110 0.09202 3.03053 D43 -1.24317 -0.00002 0.00000 0.08359 0.08470 -1.15847 D44 0.91599 0.00000 0.00000 0.08226 0.08222 0.99820 D45 -1.03133 0.00011 0.00000 0.09632 0.09660 -0.93473 D46 3.01207 0.00002 0.00000 0.08470 0.08474 3.09681 D47 -1.20079 0.00006 0.00000 0.07888 0.07864 -1.12215 D48 3.13508 0.00017 0.00000 0.09294 0.09302 -3.05508 D49 0.89529 0.00008 0.00000 0.08132 0.08116 0.97645 D50 3.03014 -0.00006 0.00000 0.06749 0.06683 3.09696 D51 1.08282 0.00005 0.00000 0.08155 0.08121 1.16403 D52 -1.15696 -0.00004 0.00000 0.06993 0.06935 -1.08761 D53 0.03852 -0.00003 0.00000 -0.14246 -0.14249 -0.10397 D54 2.21802 -0.00002 0.00000 -0.14950 -0.14994 2.06808 D55 -2.03559 -0.00001 0.00000 -0.15180 -0.15175 -2.18735 D56 -2.13586 -0.00008 0.00000 -0.15314 -0.15270 -2.28855 D57 0.04365 -0.00006 0.00000 -0.16018 -0.16015 -0.11650 D58 2.07322 -0.00005 0.00000 -0.16248 -0.16196 1.91125 D59 2.11842 -0.00006 0.00000 -0.15703 -0.15710 1.96132 D60 -1.98526 -0.00005 0.00000 -0.16407 -0.16456 -2.14982 D61 0.04431 -0.00004 0.00000 -0.16636 -0.16637 -0.12206 D62 0.14945 0.00013 0.00000 0.00359 0.00306 0.15251 D63 -2.99766 0.00012 0.00000 0.00200 0.00133 -2.99634 D64 1.82767 -0.00005 0.00000 0.02527 0.02370 1.85138 D65 -0.09351 -0.00004 0.00000 0.02150 0.02183 -0.07169 D66 -2.81602 0.00002 0.00000 0.01870 0.01884 -2.79718 D67 -1.30771 -0.00004 0.00000 0.02707 0.02567 -1.28203 D68 3.05429 -0.00002 0.00000 0.02330 0.02380 3.07809 D69 0.33179 0.00004 0.00000 0.02050 0.02081 0.35260 D70 -0.14654 -0.00015 0.00000 -0.02567 -0.02523 -0.17177 D71 3.00754 -0.00016 0.00000 -0.03259 -0.03191 2.97563 D72 -1.86355 0.00018 0.00000 0.03718 0.03887 -1.82468 D73 0.08574 0.00008 0.00000 0.03834 0.03801 0.12375 D74 2.76318 0.00016 0.00000 0.03511 0.03509 2.79827 D75 1.26407 0.00018 0.00000 0.04490 0.04634 1.31041 D76 -3.06982 0.00009 0.00000 0.04605 0.04547 -3.02435 D77 -0.39238 0.00016 0.00000 0.04282 0.04256 -0.34982 D78 0.05245 -0.00014 0.00000 -0.10829 -0.10817 -0.05573 D79 1.85278 -0.00008 0.00000 -0.06953 -0.06908 1.78370 D80 -1.74330 -0.00013 0.00000 -0.06798 -0.06720 -1.81050 D81 -1.79550 -0.00008 0.00000 -0.07447 -0.07473 -1.87023 D82 0.00483 -0.00002 0.00000 -0.03571 -0.03563 -0.03080 D83 2.69193 -0.00007 0.00000 -0.03416 -0.03376 2.65818 D84 1.85001 -0.00013 0.00000 -0.07124 -0.07191 1.77810 D85 -2.63284 -0.00007 0.00000 -0.03249 -0.03282 -2.66565 D86 0.05427 -0.00012 0.00000 -0.03094 -0.03094 0.02333 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.305022 0.001800 NO RMS Displacement 0.077059 0.001200 NO Predicted change in Energy=-9.129669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.250207 -1.809148 -0.768877 2 6 0 -2.307508 -2.669544 0.321810 3 6 0 -0.246451 -0.882042 0.172474 4 6 0 -1.190296 -0.894274 -0.850850 5 1 0 -2.865535 -2.002294 -1.643494 6 1 0 0.653923 -0.284556 0.049774 7 1 0 -3.021577 -3.489667 0.303670 8 6 0 -0.714404 -1.137565 1.598010 9 1 0 0.132308 -1.391943 2.243662 10 1 0 -1.101988 -0.181563 1.974191 11 6 0 -1.821685 -2.206488 1.685282 12 1 0 -1.497965 -3.066235 2.281623 13 1 0 -2.687521 -1.789120 2.216017 14 1 0 -0.987572 -0.387408 -1.790435 15 6 0 -0.641414 -4.231375 -1.506116 16 8 0 0.176861 -3.437907 -2.317013 17 6 0 1.070786 -2.729268 -1.522476 18 6 0 0.653740 -2.905937 -0.113554 19 6 0 -0.377132 -3.846124 -0.105569 20 1 0 1.360299 -2.720527 0.684554 21 1 0 -0.640014 -4.516152 0.701496 22 8 0 -1.393500 -5.043921 -1.972491 23 8 0 1.985515 -2.108133 -1.996400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390382 0.000000 3 C 2.400147 2.732292 0.000000 4 C 1.402543 2.403098 1.392187 0.000000 5 H 1.086687 2.149195 3.378211 2.159264 0.000000 6 H 3.380613 3.812118 1.087529 2.141033 4.266658 7 H 2.137641 1.087578 3.810282 3.379730 2.455214 8 C 2.900322 2.552181 1.521980 2.506508 3.985282 9 H 3.863396 3.358345 2.166397 3.401906 4.946673 10 H 3.389965 3.220822 2.113953 2.914895 4.417331 11 C 2.522778 1.519704 2.554233 2.924470 3.494578 12 H 3.384033 2.157218 3.284127 3.824194 4.290543 13 H 3.016826 2.123105 3.310238 3.528188 3.869491 14 H 2.158512 3.378159 2.155676 1.086660 2.481168 15 C 2.999820 2.925150 3.767187 3.444835 3.151887 16 O 3.307604 3.704844 3.592936 3.238645 3.430859 17 C 3.527538 3.849394 2.831998 2.988440 4.004717 18 C 3.172586 3.002402 2.233452 2.826811 3.942409 19 C 2.845638 2.300728 2.979961 3.151206 3.457900 20 H 3.997352 3.686054 2.494774 3.492592 4.877842 21 H 3.476002 2.516875 3.693441 3.978767 4.095291 22 O 3.556176 3.425916 4.820564 4.303364 3.395088 23 O 4.420130 4.911144 3.344995 3.587689 4.865022 6 7 8 9 10 6 H 0.000000 7 H 4.883288 0.000000 8 C 2.235392 3.539880 0.000000 9 H 2.512276 4.255703 1.094758 0.000000 10 H 2.607146 4.173610 1.098032 1.749606 0.000000 11 C 3.535158 2.234982 1.541520 2.189375 2.168353 12 H 4.165274 2.532388 2.191132 2.337196 2.927908 13 H 4.256943 2.580800 2.167867 2.847797 2.270823 14 H 2.468087 4.259867 3.481224 4.305481 3.771986 15 C 4.435772 3.080687 4.383217 4.766745 5.359631 16 O 3.971510 4.135296 4.627455 4.998771 5.536575 17 C 2.936386 4.545377 3.931648 4.105237 4.841325 18 C 2.626464 3.744700 2.815743 2.849655 3.855317 19 C 3.711061 2.699561 3.217487 3.435319 4.275491 20 H 2.614549 4.465142 2.764880 2.388286 3.764619 21 H 4.472741 2.623697 3.496301 3.568674 4.541127 22 O 5.561749 3.201133 5.335660 5.782817 6.269275 23 O 3.047195 5.680663 4.599059 4.682459 5.386087 11 12 13 14 15 11 C 0.000000 12 H 1.095253 0.000000 13 H 1.097974 1.746530 0.000000 14 H 4.010662 4.900844 4.572339 0.000000 15 C 3.959574 4.054405 4.899535 3.869980 0.000000 16 O 4.639930 4.908221 5.609951 3.307375 1.398829 17 C 4.350793 4.602521 5.383779 3.129368 2.277768 18 C 3.138912 3.223725 4.223530 3.442212 2.318069 19 C 2.825294 2.750123 3.867677 3.895398 1.476413 20 H 3.375013 3.292387 4.426934 4.132979 3.329948 21 H 2.774658 2.309792 3.731322 4.834981 2.225905 22 O 4.649051 4.692509 5.460021 4.677717 1.201403 23 O 5.297096 5.599471 6.299483 3.441302 3.413106 16 17 18 19 20 16 O 0.000000 17 C 1.390166 0.000000 18 C 2.316385 1.479933 0.000000 19 C 2.316039 2.313322 1.395247 0.000000 20 H 3.305233 2.225955 1.081933 2.215836 0.000000 21 H 3.307763 3.326536 2.220562 1.081387 2.688086 22 O 2.272446 3.410695 3.495399 2.439901 4.476768 23 O 2.267669 1.202972 2.440333 3.489693 2.820184 21 22 23 21 H 0.000000 22 O 2.827806 0.000000 23 O 4.468847 4.476289 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 0.970597 -0.759227 1.436702 2 6 0 1.372287 -1.371214 0.254636 3 6 0 1.255932 1.357224 0.341290 4 6 0 0.904717 0.641026 1.482296 5 1 0 0.494087 -1.347785 2.216078 6 1 0 1.069922 2.428411 0.315254 7 1 0 1.259396 -2.448707 0.159297 8 6 0 2.392152 0.834302 -0.525878 9 1 0 2.371035 1.302438 -1.515271 10 1 0 3.324324 1.172011 -0.053987 11 6 0 2.405123 -0.703098 -0.637761 12 1 0 2.272186 -1.027163 -1.675494 13 1 0 3.390919 -1.080329 -0.335352 14 1 0 0.373020 1.129184 2.294595 15 6 0 -1.506622 -1.143804 -0.210843 16 8 0 -2.069007 -0.004003 0.373366 17 6 0 -1.514607 1.133930 -0.201359 18 6 0 -0.373363 0.701289 -1.038368 19 6 0 -0.387999 -0.693667 -1.062813 20 1 0 0.002258 1.353511 -1.815603 21 1 0 -0.010582 -1.334349 -1.847976 22 8 0 -1.932007 -2.244098 0.016688 23 8 0 -1.955968 2.232127 0.013829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282763 0.8457387 0.6463028 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7160035647 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= 8.30D-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= 0.999758 -0.021145 -0.000275 -0.006053 Ang= -2.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682978560 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.000381015 -0.000191680 0.000047590 2 6 0.001783189 0.000783378 0.000387055 3 6 -0.001251750 -0.000178012 0.002284768 4 6 0.000156137 0.000340417 -0.000286256 5 1 -0.000103608 0.000140458 -0.000019062 6 1 -0.000043269 -0.000137515 0.000428293 7 1 0.000335609 -0.000101446 0.000811435 8 6 0.005505546 0.005499743 -0.002932542 9 1 0.000478295 0.000099729 -0.000165985 10 1 0.000544307 0.000191505 0.000207977 11 6 -0.005761744 -0.005587108 -0.001340010 12 1 -0.000539062 -0.000135515 0.000291316 13 1 -0.000466090 -0.000505267 -0.000145542 14 1 0.000117943 0.000117008 0.000079686 15 6 -0.000789537 -0.000283197 0.000765255 16 8 -0.001680007 -0.001141115 -0.004072274 17 6 0.003943387 0.002562380 0.000527113 18 6 -0.000254912 -0.001165432 0.000184810 19 6 -0.000498004 0.000472441 0.002223623 20 1 -0.000033181 -0.000012452 0.000063530 21 1 0.000156712 -0.000043291 -0.000031006 22 8 -0.000473845 -0.000737387 -0.000050335 23 8 -0.000745101 0.000012355 0.000740562 ------------------------------------------------------------------- Cartesian Forces: Max 0.005761744 RMS 0.001712221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006844943 RMS 0.000788889 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 20 22 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03202 0.00017 0.00143 0.00829 0.00957 Eigenvalues --- 0.01264 0.01423 0.01501 0.01737 0.02222 Eigenvalues --- 0.02416 0.02563 0.02649 0.03023 0.03146 Eigenvalues --- 0.03439 0.03756 0.03849 0.03891 0.04051 Eigenvalues --- 0.04247 0.04317 0.04904 0.04960 0.05750 Eigenvalues --- 0.05936 0.06138 0.06456 0.07147 0.07431 Eigenvalues --- 0.08561 0.09555 0.10239 0.12045 0.12260 Eigenvalues --- 0.12513 0.12942 0.16338 0.17035 0.19842 Eigenvalues --- 0.21548 0.21888 0.22261 0.23242 0.24260 Eigenvalues --- 0.26119 0.26599 0.38435 0.38775 0.38964 Eigenvalues --- 0.39178 0.39221 0.39247 0.39359 0.39444 Eigenvalues --- 0.39515 0.39632 0.45144 0.49033 0.50673 Eigenvalues --- 0.60977 0.63623 0.66310 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 0.57633 0.55990 -0.15650 0.14471 0.13358 D66 D5 D77 D31 D85 1 -0.13304 -0.13109 0.12918 0.12668 -0.12584 RFO step: Lambda0=1.378843234D-06 Lambda=-6.93669615D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02829435 RMS(Int)= 0.00042519 Iteration 2 RMS(Cart)= 0.00050359 RMS(Int)= 0.00013409 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62744 0.00037 0.00000 0.00166 0.00174 2.62918 R2 2.65042 0.00080 0.00000 0.00111 0.00133 2.65175 R3 2.05354 0.00005 0.00000 -0.00003 -0.00003 2.05352 R4 2.05522 -0.00016 0.00000 -0.00012 -0.00012 2.05510 R5 2.87182 -0.00256 0.00000 -0.00819 -0.00826 2.86356 R6 4.34774 -0.00047 0.00000 -0.05976 -0.05968 4.28806 R7 2.63085 0.00028 0.00000 -0.00183 -0.00171 2.62915 R8 2.05513 -0.00016 0.00000 -0.00016 -0.00016 2.05497 R9 2.87613 -0.00292 0.00000 -0.01285 -0.01292 2.86321 R10 4.22061 0.00052 0.00000 0.06637 0.06626 4.28687 R11 2.05349 0.00001 0.00000 0.00000 0.00000 2.05349 R12 2.06879 0.00025 0.00000 0.00064 0.00064 2.06944 R13 2.07498 0.00005 0.00000 0.00009 0.00009 2.07507 R14 2.91305 0.00684 0.00000 0.03021 0.03004 2.94309 R15 2.06973 0.00010 0.00000 -0.00002 -0.00002 2.06971 R16 2.07487 0.00011 0.00000 0.00002 0.00002 2.07489 R17 2.64340 0.00191 0.00000 0.00138 0.00139 2.64479 R18 2.79002 0.00106 0.00000 0.00607 0.00605 2.79607 R19 2.27032 0.00081 0.00000 0.00056 0.00056 2.27088 R20 2.62703 0.00395 0.00000 0.01853 0.01856 2.64559 R21 2.79667 0.00133 0.00000 -0.00086 -0.00086 2.79581 R22 2.27329 -0.00085 0.00000 -0.00248 -0.00248 2.27080 R23 2.63663 0.00038 0.00000 -0.00222 -0.00229 2.63434 R24 2.04456 0.00003 0.00000 -0.00039 -0.00039 2.04417 R25 2.04353 -0.00003 0.00000 0.00049 0.00049 2.04402 A1 2.07219 0.00009 0.00000 -0.00314 -0.00326 2.06893 A2 2.09213 0.00002 0.00000 0.00291 0.00298 2.09512 A3 2.09072 -0.00012 0.00000 -0.00019 -0.00013 2.09058 A4 2.07215 0.00045 0.00000 0.00362 0.00368 2.07583 A5 2.09679 0.00038 0.00000 -0.00564 -0.00618 2.09061 A6 1.70738 -0.00008 0.00000 0.01805 0.01804 1.72542 A7 2.04275 -0.00086 0.00000 -0.00842 -0.00837 2.03438 A8 1.73366 -0.00007 0.00000 -0.00960 -0.00957 1.72410 A9 1.62508 0.00023 0.00000 0.01697 0.01710 1.64219 A10 2.07508 0.00017 0.00000 0.00182 0.00177 2.07685 A11 2.06980 0.00039 0.00000 0.01342 0.01319 2.08299 A12 1.74280 -0.00037 0.00000 -0.01346 -0.01342 1.72938 A13 2.04032 -0.00057 0.00000 -0.00318 -0.00326 2.03706 A14 1.72107 0.00009 0.00000 0.00006 0.00015 1.72122 A15 1.66266 0.00029 0.00000 -0.01251 -0.01256 1.65010 A16 2.06588 0.00013 0.00000 0.00218 0.00209 2.06798 A17 2.08953 0.00005 0.00000 0.00089 0.00095 2.09048 A18 2.10016 -0.00021 0.00000 -0.00314 -0.00312 2.09704 A19 1.93222 -0.00006 0.00000 -0.00138 -0.00118 1.93104 A20 1.85797 -0.00002 0.00000 0.00702 0.00718 1.86515 A21 1.97175 -0.00051 0.00000 -0.00306 -0.00365 1.96810 A22 1.84757 -0.00021 0.00000 -0.00195 -0.00204 1.84553 A23 1.94018 0.00033 0.00000 0.00065 0.00075 1.94093 A24 1.90793 0.00048 0.00000 -0.00093 -0.00068 1.90725 A25 1.97156 -0.00064 0.00000 -0.00210 -0.00268 1.96888 A26 1.92176 0.00006 0.00000 0.00504 0.00523 1.92699 A27 1.87278 -0.00012 0.00000 -0.00300 -0.00283 1.86995 A28 1.94211 0.00035 0.00000 -0.00159 -0.00144 1.94067 A29 1.90733 0.00068 0.00000 0.00046 0.00065 1.90798 A30 1.84240 -0.00031 0.00000 0.00133 0.00124 1.84364 A31 1.87254 0.00066 0.00000 0.00309 0.00301 1.87555 A32 2.12328 -0.00001 0.00000 0.00223 0.00227 2.12555 A33 2.28734 -0.00065 0.00000 -0.00532 -0.00528 2.28206 A34 1.91133 -0.00118 0.00000 -0.00390 -0.00395 1.90738 A35 1.87765 -0.00019 0.00000 -0.00238 -0.00243 1.87521 A36 2.12586 0.00063 0.00000 -0.00059 -0.00057 2.12529 A37 2.27966 -0.00045 0.00000 0.00297 0.00299 2.28265 A38 1.69847 -0.00039 0.00000 0.00215 0.00237 1.70084 A39 1.88820 0.00008 0.00000 -0.01500 -0.01533 1.87287 A40 1.58425 0.00003 0.00000 -0.01426 -0.01415 1.57010 A41 1.86931 0.00051 0.00000 0.00677 0.00663 1.87594 A42 2.09184 -0.00024 0.00000 0.00368 0.00357 2.09541 A43 2.20652 -0.00016 0.00000 0.00409 0.00390 2.21042 A44 1.73095 -0.00051 0.00000 -0.01415 -0.01400 1.71695 A45 1.85081 0.00024 0.00000 0.01638 0.01615 1.86697 A46 1.54505 0.00019 0.00000 0.01623 0.01632 1.56137 A47 1.87828 0.00020 0.00000 -0.00219 -0.00223 1.87605 A48 2.09761 -0.00022 0.00000 -0.00322 -0.00322 2.09439 A49 2.21605 0.00002 0.00000 -0.00421 -0.00442 2.21163 D1 -2.95805 0.00001 0.00000 -0.00840 -0.00852 -2.96658 D2 0.59222 0.00032 0.00000 0.02196 0.02193 0.61416 D3 -1.12219 0.00001 0.00000 -0.00772 -0.00770 -1.12989 D4 -0.06957 -0.00005 0.00000 -0.01030 -0.01036 -0.07993 D5 -2.80248 0.00025 0.00000 0.02006 0.02010 -2.78238 D6 1.76629 -0.00005 0.00000 -0.00962 -0.00954 1.75675 D7 -0.00879 -0.00004 0.00000 0.00037 0.00047 -0.00832 D8 2.88343 -0.00017 0.00000 -0.00043 -0.00031 2.88311 D9 -2.89748 0.00000 0.00000 0.00181 0.00184 -2.89564 D10 -0.00526 -0.00013 0.00000 0.00101 0.00105 -0.00421 D11 -0.49955 -0.00022 0.00000 -0.05759 -0.05757 -0.55713 D12 -2.68267 -0.00025 0.00000 -0.05783 -0.05773 -2.74039 D13 1.60366 0.00015 0.00000 -0.06033 -0.06030 1.54336 D14 3.04405 -0.00021 0.00000 -0.03045 -0.03055 3.01350 D15 0.86093 -0.00024 0.00000 -0.03070 -0.03070 0.83023 D16 -1.13593 0.00016 0.00000 -0.03319 -0.03328 -1.16921 D17 1.26162 -0.00011 0.00000 -0.02722 -0.02733 1.23429 D18 -0.92150 -0.00015 0.00000 -0.02747 -0.02748 -0.94898 D19 -2.91835 0.00026 0.00000 -0.02996 -0.03006 -2.94841 D20 -0.91419 -0.00039 0.00000 -0.02584 -0.02584 -0.94003 D21 1.03073 -0.00031 0.00000 -0.02878 -0.02900 1.00173 D22 -3.01473 -0.00018 0.00000 -0.02445 -0.02435 -3.03908 D23 1.19671 0.00003 0.00000 -0.01959 -0.01959 1.17712 D24 -3.14156 0.00012 0.00000 -0.02253 -0.02275 3.11888 D25 -0.90383 0.00025 0.00000 -0.01821 -0.01809 -0.92192 D26 -3.02601 -0.00081 0.00000 -0.02600 -0.02600 -3.05201 D27 -1.08109 -0.00072 0.00000 -0.02894 -0.02916 -1.11025 D28 1.15664 -0.00059 0.00000 -0.02461 -0.02451 1.13213 D29 2.98575 -0.00020 0.00000 -0.01698 -0.01694 2.96881 D30 0.09510 -0.00010 0.00000 -0.01678 -0.01675 0.07835 D31 -0.63074 -0.00038 0.00000 0.00950 0.00975 -0.62099 D32 2.76180 -0.00028 0.00000 0.00970 0.00993 2.77173 D33 1.14215 -0.00014 0.00000 -0.00929 -0.00937 1.13278 D34 -1.74850 -0.00004 0.00000 -0.00909 -0.00918 -1.75768 D35 2.84972 0.00004 0.00000 -0.05114 -0.05128 2.79844 D36 -1.43335 -0.00025 0.00000 -0.05027 -0.05032 -1.48367 D37 0.66083 0.00003 0.00000 -0.04857 -0.04857 0.61227 D38 -0.75741 0.00006 0.00000 -0.02395 -0.02397 -0.78138 D39 1.24270 -0.00023 0.00000 -0.02308 -0.02301 1.21969 D40 -2.94630 0.00005 0.00000 -0.02138 -0.02125 -2.96755 D41 1.03042 0.00021 0.00000 -0.03130 -0.03117 0.99924 D42 3.03053 -0.00008 0.00000 -0.03042 -0.03021 3.00031 D43 -1.15847 0.00020 0.00000 -0.02873 -0.02846 -1.18693 D44 0.99820 0.00026 0.00000 -0.02550 -0.02548 0.97273 D45 -0.93473 -0.00016 0.00000 -0.02978 -0.02958 -0.96431 D46 3.09681 -0.00002 0.00000 -0.02381 -0.02384 3.07297 D47 -1.12215 0.00015 0.00000 -0.02362 -0.02363 -1.14578 D48 -3.05508 -0.00027 0.00000 -0.02790 -0.02773 -3.08282 D49 0.97645 -0.00013 0.00000 -0.02192 -0.02199 0.95446 D50 3.09696 0.00066 0.00000 -0.01758 -0.01757 3.07939 D51 1.16403 0.00024 0.00000 -0.02186 -0.02168 1.14236 D52 -1.08761 0.00038 0.00000 -0.01589 -0.01594 -1.10355 D53 -0.10397 0.00009 0.00000 0.06716 0.06714 -0.03683 D54 2.06808 -0.00004 0.00000 0.07100 0.07091 2.13899 D55 -2.18735 0.00019 0.00000 0.07197 0.07198 -2.11537 D56 -2.28855 0.00029 0.00000 0.07085 0.07093 -2.21762 D57 -0.11650 0.00016 0.00000 0.07469 0.07470 -0.04180 D58 1.91125 0.00040 0.00000 0.07567 0.07577 1.98703 D59 1.96132 0.00006 0.00000 0.07341 0.07340 2.03472 D60 -2.14982 -0.00007 0.00000 0.07725 0.07717 -2.07265 D61 -0.12206 0.00016 0.00000 0.07823 0.07824 -0.04382 D62 0.15251 -0.00002 0.00000 0.00502 0.00496 0.15746 D63 -2.99634 -0.00003 0.00000 0.00495 0.00489 -2.99145 D64 1.85138 -0.00004 0.00000 -0.00860 -0.00874 1.84263 D65 -0.07169 -0.00015 0.00000 -0.02017 -0.02012 -0.09181 D66 -2.79718 -0.00016 0.00000 0.00142 0.00147 -2.79570 D67 -1.28203 -0.00003 0.00000 -0.00857 -0.00872 -1.29075 D68 3.07809 -0.00014 0.00000 -0.02014 -0.02009 3.05800 D69 0.35260 -0.00015 0.00000 0.00145 0.00150 0.35410 D70 -0.17177 0.00012 0.00000 0.01100 0.01103 -0.16075 D71 2.97563 0.00025 0.00000 0.01205 0.01211 2.98773 D72 -1.82468 -0.00011 0.00000 -0.00934 -0.00911 -1.83379 D73 0.12375 -0.00005 0.00000 -0.02293 -0.02301 0.10074 D74 2.79827 0.00012 0.00000 0.00537 0.00539 2.80366 D75 1.31041 -0.00025 0.00000 -0.01053 -0.01034 1.30007 D76 -3.02435 -0.00019 0.00000 -0.02412 -0.02424 -3.04859 D77 -0.34982 -0.00001 0.00000 0.00418 0.00416 -0.34567 D78 -0.05573 0.00025 0.00000 0.03458 0.03461 -0.02111 D79 1.78370 -0.00015 0.00000 0.02460 0.02464 1.80834 D80 -1.81050 -0.00020 0.00000 0.00148 0.00160 -1.80890 D81 -1.87023 0.00045 0.00000 0.03533 0.03538 -1.83485 D82 -0.03080 0.00005 0.00000 0.02535 0.02541 -0.00539 D83 2.65818 0.00000 0.00000 0.00223 0.00237 2.66054 D84 1.77810 0.00027 0.00000 0.00468 0.00460 1.78270 D85 -2.66565 -0.00013 0.00000 -0.00529 -0.00537 -2.67103 D86 0.02333 -0.00018 0.00000 -0.02841 -0.02842 -0.00509 Item Value Threshold Converged? Maximum Force 0.006845 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.106929 0.001800 NO RMS Displacement 0.028296 0.001200 NO Predicted change in Energy=-3.836524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233866 -1.809704 -0.780044 2 6 0 -2.284190 -2.681582 0.303017 3 6 0 -0.253082 -0.858631 0.188995 4 6 0 -1.187647 -0.876565 -0.841508 5 1 0 -2.836468 -2.003913 -1.663228 6 1 0 0.646015 -0.257697 0.074805 7 1 0 -2.987723 -3.510526 0.278954 8 6 0 -0.705034 -1.145682 1.606389 9 1 0 0.145641 -1.437712 2.231138 10 1 0 -1.068875 -0.197098 2.023031 11 6 0 -1.843258 -2.206621 1.672771 12 1 0 -1.554550 -3.058465 2.297722 13 1 0 -2.722500 -1.766010 2.160998 14 1 0 -0.982990 -0.355878 -1.773082 15 6 0 -0.650360 -4.246594 -1.485141 16 8 0 0.148378 -3.457730 -2.320898 17 6 0 1.055017 -2.729528 -1.541354 18 6 0 0.666039 -2.908668 -0.125210 19 6 0 -0.372113 -3.838377 -0.090435 20 1 0 1.380079 -2.708395 0.662300 21 1 0 -0.618036 -4.502845 0.726857 22 8 0 -1.401787 -5.074801 -1.925040 23 8 0 1.949973 -2.098171 -2.035746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391303 0.000000 3 C 2.401475 2.731584 0.000000 4 C 1.403246 2.402172 1.391284 0.000000 5 H 1.086674 2.151828 3.378799 2.159802 0.000000 6 H 3.381303 3.809646 1.087445 2.141249 4.265879 7 H 2.140694 1.087514 3.810368 3.381340 2.462687 8 C 2.910896 2.559590 1.515145 2.509490 3.996244 9 H 3.855859 3.341996 2.159783 3.396130 4.937574 10 H 3.437286 3.257008 2.113488 2.946416 4.469616 11 C 2.515237 1.515333 2.558775 2.918985 3.486609 12 H 3.390209 2.157142 3.313581 3.840582 4.294707 13 H 2.981677 2.117187 3.287880 3.487395 3.833313 14 H 2.159728 3.378196 2.152968 1.086659 2.482633 15 C 2.990499 2.883778 3.799849 3.472757 3.136941 16 O 3.281053 3.661246 3.635388 3.261284 3.384586 17 C 3.498917 3.815011 2.864521 2.992123 3.960432 18 C 3.169539 2.989782 2.268515 2.842302 3.930857 19 C 2.838520 2.269145 2.995186 3.162521 3.451373 20 H 3.993570 3.681938 2.512540 3.494318 4.866584 21 H 3.483485 2.504538 3.701727 3.991759 4.108358 22 O 3.558683 3.386794 4.854354 4.341092 3.399589 23 O 4.377729 4.872199 3.367401 3.572561 4.801841 6 7 8 9 10 6 H 0.000000 7 H 4.881253 0.000000 8 C 2.227017 3.544749 0.000000 9 H 2.508502 4.233858 1.095099 0.000000 10 H 2.596171 4.207445 1.098081 1.748566 0.000000 11 C 3.542356 2.225465 1.557419 2.204249 2.181866 12 H 4.198589 2.516698 2.204168 2.349877 2.915263 13 H 4.239588 2.579878 2.182330 2.887721 2.283637 14 H 2.465357 4.263990 3.481648 4.298599 3.800402 15 C 4.474966 3.019453 4.379065 4.725903 5.374090 16 O 4.028306 4.073960 4.636536 4.980112 5.566251 17 C 2.981476 4.501914 3.938862 4.089920 4.860962 18 C 2.658582 3.724991 2.826022 2.826110 3.870074 19 C 3.726280 2.661833 3.200103 3.379492 4.267451 20 H 2.624866 4.457361 2.771476 2.366374 3.762390 21 H 4.477084 2.607822 3.471555 3.498729 4.519158 22 O 5.603335 3.133647 5.328643 5.735570 6.284114 23 O 3.089026 5.633244 4.606675 4.679543 5.403813 11 12 13 14 15 11 C 0.000000 12 H 1.095241 0.000000 13 H 1.097985 1.747353 0.000000 14 H 4.004899 4.919563 4.526737 0.000000 15 C 3.944224 4.066849 4.872514 3.915511 0.000000 16 O 4.634790 4.938727 5.584913 3.346877 1.399563 17 C 4.359361 4.653659 5.376375 3.137098 2.283191 18 C 3.165782 3.289992 4.244362 3.457097 2.317836 19 C 2.817054 2.776637 3.858494 3.915645 1.479617 20 H 3.415074 3.377751 4.468259 4.129106 3.331702 21 H 2.769218 2.330431 3.738422 4.855948 2.227026 22 O 4.622293 4.681951 5.421078 4.739907 1.201699 23 O 5.305984 5.655333 6.289277 3.421528 3.417692 16 17 18 19 20 16 O 0.000000 17 C 1.399987 0.000000 18 C 2.321743 1.479480 0.000000 19 C 2.321802 2.317631 1.394033 0.000000 20 H 3.313315 2.227600 1.081727 2.216675 0.000000 21 H 3.311867 3.329946 2.217266 1.081648 2.686388 22 O 2.274782 3.418100 3.493912 2.440235 4.475822 23 O 2.274963 1.201658 2.440398 3.493514 2.824288 21 22 23 21 H 0.000000 22 O 2.823820 0.000000 23 O 4.473154 4.484069 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 0.942547 -0.724067 1.451872 2 6 0 1.320949 -1.370237 0.279268 3 6 0 1.302055 1.361035 0.316007 4 6 0 0.927775 0.678992 1.469438 5 1 0 0.444840 -1.279022 2.242550 6 1 0 1.140489 2.435098 0.262876 7 1 0 1.178780 -2.445622 0.201666 8 6 0 2.401581 0.793549 -0.558446 9 1 0 2.351054 1.218371 -1.566521 10 1 0 3.354570 1.139626 -0.136753 11 6 0 2.393788 -0.763238 -0.602096 12 1 0 2.296711 -1.130033 -1.629516 13 1 0 3.359943 -1.141535 -0.242920 14 1 0 0.415327 1.203267 2.271536 15 6 0 -1.512421 -1.138225 -0.204838 16 8 0 -2.070585 0.005467 0.377570 17 6 0 -1.505871 1.144954 -0.207775 18 6 0 -0.378827 0.696195 -1.054680 19 6 0 -0.385585 -0.697820 -1.056629 20 1 0 0.003123 1.341118 -1.834630 21 1 0 -0.014241 -1.345210 -1.839542 22 8 0 -1.942679 -2.237439 0.020299 23 8 0 -1.932554 2.246610 0.011946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243119 0.8472554 0.6464690 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3125122135 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= 8.26D-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= 0.999956 0.007698 0.000040 0.005445 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683373358 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044386 0.000060942 0.000014727 2 6 0.000083599 0.000162052 -0.000040339 3 6 -0.000288526 0.000140402 -0.000013872 4 6 0.000041613 -0.000062852 0.000050091 5 1 0.000010045 0.000002630 -0.000005667 6 1 0.000008594 -0.000010911 0.000021703 7 1 0.000067466 -0.000059653 -0.000011892 8 6 0.000237439 0.000114563 -0.000127649 9 1 0.000034638 -0.000094925 -0.000085714 10 1 0.000100627 0.000000375 0.000070843 11 6 -0.000192342 -0.000346129 0.000110818 12 1 -0.000118629 0.000062122 0.000109272 13 1 -0.000028343 0.000008232 -0.000096994 14 1 0.000007690 -0.000003638 -0.000007252 15 6 -0.000053635 -0.000078100 0.000080446 16 8 -0.000046673 0.000060066 -0.000083094 17 6 0.000073521 -0.000013925 0.000094418 18 6 -0.000029665 -0.000127427 -0.000073115 19 6 0.000010310 0.000133033 0.000109838 20 1 0.000013675 0.000012206 -0.000055886 21 1 0.000043580 0.000004556 -0.000009456 22 8 -0.000088439 -0.000089447 -0.000018621 23 8 0.000069067 0.000125828 -0.000032604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346129 RMS 0.000095350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249230 RMS 0.000045713 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 19 20 22 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03167 0.00053 0.00228 0.00798 0.00956 Eigenvalues --- 0.01244 0.01375 0.01489 0.01735 0.02225 Eigenvalues --- 0.02417 0.02568 0.02637 0.03043 0.03148 Eigenvalues --- 0.03445 0.03754 0.03849 0.03883 0.04045 Eigenvalues --- 0.04251 0.04302 0.04905 0.04947 0.05748 Eigenvalues --- 0.05932 0.06146 0.06417 0.07155 0.07446 Eigenvalues --- 0.08596 0.09547 0.10277 0.12042 0.12259 Eigenvalues --- 0.12521 0.12957 0.16373 0.17103 0.19868 Eigenvalues --- 0.21761 0.21889 0.22286 0.23329 0.24359 Eigenvalues --- 0.26134 0.26683 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39222 0.39249 0.39360 0.39444 Eigenvalues --- 0.39516 0.39632 0.45182 0.49041 0.50707 Eigenvalues --- 0.60990 0.63663 0.66356 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 0.57778 0.56165 -0.15862 0.14418 0.13478 D66 D5 D31 D77 D37 1 -0.13379 -0.12981 0.12669 0.12476 -0.12244 RFO step: Lambda0=2.216309721D-08 Lambda=-9.27114185D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03673687 RMS(Int)= 0.00064858 Iteration 2 RMS(Cart)= 0.00085076 RMS(Int)= 0.00017124 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00017124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62918 0.00002 0.00000 0.00057 0.00065 2.62983 R2 2.65175 -0.00006 0.00000 -0.00035 -0.00020 2.65155 R3 2.05352 0.00000 0.00000 -0.00004 -0.00004 2.05347 R4 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R5 2.86356 -0.00005 0.00000 0.00066 0.00062 2.86419 R6 4.28806 -0.00003 0.00000 -0.01856 -0.01860 4.26946 R7 2.62915 -0.00010 0.00000 -0.00111 -0.00104 2.62810 R8 2.05497 0.00000 0.00000 0.00004 0.00004 2.05501 R9 2.86321 -0.00009 0.00000 0.00175 0.00175 2.86496 R10 4.28687 0.00001 0.00000 0.00648 0.00646 4.29333 R11 2.05349 0.00001 0.00000 -0.00007 -0.00007 2.05342 R12 2.06944 0.00000 0.00000 0.00013 0.00013 2.06956 R13 2.07507 0.00000 0.00000 -0.00004 -0.00004 2.07503 R14 2.94309 0.00025 0.00000 -0.00195 -0.00200 2.94110 R15 2.06971 -0.00002 0.00000 -0.00041 -0.00041 2.06930 R16 2.07489 -0.00001 0.00000 -0.00001 -0.00001 2.07488 R17 2.64479 0.00012 0.00000 -0.00320 -0.00312 2.64167 R18 2.79607 0.00001 0.00000 -0.00217 -0.00221 2.79386 R19 2.27088 0.00012 0.00000 0.00003 0.00003 2.27091 R20 2.64559 0.00011 0.00000 -0.00676 -0.00667 2.63893 R21 2.79581 -0.00002 0.00000 -0.00019 -0.00021 2.79560 R22 2.27080 0.00013 0.00000 0.00089 0.00089 2.27169 R23 2.63434 -0.00004 0.00000 -0.00130 -0.00152 2.63282 R24 2.04417 -0.00003 0.00000 -0.00042 -0.00042 2.04375 R25 2.04402 -0.00002 0.00000 0.00037 0.00037 2.04439 A1 2.06893 0.00002 0.00000 -0.00141 -0.00162 2.06731 A2 2.09512 0.00000 0.00000 0.00181 0.00191 2.09703 A3 2.09058 -0.00002 0.00000 -0.00031 -0.00021 2.09037 A4 2.07583 0.00002 0.00000 -0.00253 -0.00250 2.07334 A5 2.09061 0.00006 0.00000 -0.00901 -0.00930 2.08131 A6 1.72542 -0.00003 0.00000 0.00755 0.00757 1.73300 A7 2.03438 -0.00006 0.00000 0.00454 0.00466 2.03904 A8 1.72410 -0.00002 0.00000 -0.00051 -0.00041 1.72369 A9 1.64219 0.00003 0.00000 0.00932 0.00919 1.65138 A10 2.07685 -0.00001 0.00000 0.00148 0.00151 2.07836 A11 2.08299 0.00005 0.00000 0.00808 0.00780 2.09078 A12 1.72938 -0.00001 0.00000 -0.00673 -0.00671 1.72267 A13 2.03706 -0.00003 0.00000 -0.00246 -0.00235 2.03471 A14 1.72122 -0.00002 0.00000 -0.00186 -0.00176 1.71946 A15 1.65010 -0.00002 0.00000 -0.00759 -0.00771 1.64239 A16 2.06798 0.00000 0.00000 0.00144 0.00121 2.06919 A17 2.09048 0.00001 0.00000 0.00081 0.00091 2.09139 A18 2.09704 0.00000 0.00000 -0.00243 -0.00232 2.09472 A19 1.93104 0.00000 0.00000 -0.00400 -0.00372 1.92732 A20 1.86515 -0.00004 0.00000 0.00319 0.00344 1.86859 A21 1.96810 0.00003 0.00000 0.00230 0.00145 1.96955 A22 1.84553 0.00001 0.00000 -0.00168 -0.00181 1.84372 A23 1.94093 -0.00001 0.00000 -0.00035 -0.00012 1.94081 A24 1.90725 0.00002 0.00000 0.00050 0.00076 1.90801 A25 1.96888 -0.00013 0.00000 -0.00071 -0.00161 1.96726 A26 1.92699 0.00006 0.00000 0.00453 0.00484 1.93183 A27 1.86995 0.00000 0.00000 -0.00521 -0.00495 1.86499 A28 1.94067 0.00005 0.00000 -0.00186 -0.00162 1.93905 A29 1.90798 0.00006 0.00000 0.00111 0.00138 1.90936 A30 1.84364 -0.00004 0.00000 0.00218 0.00205 1.84569 A31 1.87555 -0.00004 0.00000 -0.00189 -0.00203 1.87351 A32 2.12555 0.00006 0.00000 0.00010 0.00017 2.12572 A33 2.28206 -0.00002 0.00000 0.00178 0.00185 2.28391 A34 1.90738 0.00000 0.00000 0.00173 0.00176 1.90914 A35 1.87521 -0.00005 0.00000 0.00064 0.00052 1.87574 A36 2.12529 0.00006 0.00000 -0.00013 -0.00007 2.12522 A37 2.28265 -0.00002 0.00000 -0.00048 -0.00043 2.28222 A38 1.70084 -0.00005 0.00000 0.01767 0.01795 1.71880 A39 1.87287 -0.00001 0.00000 -0.01006 -0.01053 1.86234 A40 1.57010 0.00002 0.00000 -0.01312 -0.01299 1.55711 A41 1.87594 0.00006 0.00000 -0.00178 -0.00177 1.87417 A42 2.09541 -0.00004 0.00000 0.00321 0.00327 2.09868 A43 2.21042 0.00000 0.00000 0.00268 0.00258 2.21300 A44 1.71695 -0.00005 0.00000 -0.01603 -0.01577 1.70118 A45 1.86697 0.00000 0.00000 0.01186 0.01138 1.87834 A46 1.56137 0.00003 0.00000 0.01094 0.01110 1.57247 A47 1.87605 0.00003 0.00000 0.00055 0.00058 1.87662 A48 2.09439 -0.00003 0.00000 -0.00214 -0.00209 2.09231 A49 2.21163 0.00000 0.00000 -0.00286 -0.00296 2.20867 D1 -2.96658 0.00002 0.00000 -0.00190 -0.00186 -2.96844 D2 0.61416 0.00001 0.00000 0.01461 0.01447 0.62863 D3 -1.12989 -0.00002 0.00000 0.00135 0.00152 -1.12837 D4 -0.07993 0.00001 0.00000 -0.00156 -0.00155 -0.08148 D5 -2.78238 0.00001 0.00000 0.01495 0.01478 -2.76760 D6 1.75675 -0.00003 0.00000 0.00168 0.00183 1.75859 D7 -0.00832 0.00002 0.00000 0.00995 0.00993 0.00162 D8 2.88311 0.00000 0.00000 0.00877 0.00873 2.89185 D9 -2.89564 0.00002 0.00000 0.00929 0.00931 -2.88634 D10 -0.00421 0.00000 0.00000 0.00811 0.00811 0.00389 D11 -0.55713 -0.00002 0.00000 -0.06057 -0.06053 -0.61766 D12 -2.74039 -0.00003 0.00000 -0.06109 -0.06094 -2.80133 D13 1.54336 -0.00001 0.00000 -0.06310 -0.06308 1.48028 D14 3.01350 -0.00004 0.00000 -0.04281 -0.04285 2.97064 D15 0.83023 -0.00005 0.00000 -0.04333 -0.04325 0.78697 D16 -1.16921 -0.00003 0.00000 -0.04534 -0.04540 -1.21460 D17 1.23429 -0.00002 0.00000 -0.04794 -0.04813 1.18616 D18 -0.94898 -0.00003 0.00000 -0.04846 -0.04853 -0.99751 D19 -2.94841 -0.00001 0.00000 -0.05048 -0.05068 -2.99909 D20 -0.94003 -0.00005 0.00000 -0.04004 -0.04004 -0.98007 D21 1.00173 -0.00003 0.00000 -0.04233 -0.04246 0.95927 D22 -3.03908 -0.00002 0.00000 -0.03847 -0.03848 -3.07755 D23 1.17712 -0.00004 0.00000 -0.04075 -0.04067 1.13645 D24 3.11888 -0.00003 0.00000 -0.04304 -0.04309 3.07579 D25 -0.92192 -0.00001 0.00000 -0.03919 -0.03911 -0.96104 D26 -3.05201 -0.00011 0.00000 -0.03421 -0.03398 -3.08599 D27 -1.11025 -0.00009 0.00000 -0.03650 -0.03640 -1.14666 D28 1.13213 -0.00008 0.00000 -0.03264 -0.03242 1.09971 D29 2.96881 -0.00002 0.00000 -0.00580 -0.00582 2.96299 D30 0.07835 -0.00001 0.00000 -0.00509 -0.00510 0.07325 D31 -0.62099 0.00001 0.00000 0.01094 0.01105 -0.60995 D32 2.77173 0.00003 0.00000 0.01164 0.01177 2.78350 D33 1.13278 0.00000 0.00000 0.00010 -0.00007 1.13271 D34 -1.75768 0.00002 0.00000 0.00081 0.00066 -1.75703 D35 2.79844 -0.00004 0.00000 -0.05906 -0.05920 2.73925 D36 -1.48367 -0.00006 0.00000 -0.06131 -0.06132 -1.54500 D37 0.61227 -0.00005 0.00000 -0.05722 -0.05724 0.55503 D38 -0.78138 0.00000 0.00000 -0.04179 -0.04185 -0.82323 D39 1.21969 -0.00002 0.00000 -0.04404 -0.04398 1.17571 D40 -2.96755 0.00000 0.00000 -0.03995 -0.03989 -3.00745 D41 0.99924 -0.00004 0.00000 -0.04840 -0.04834 0.95090 D42 3.00031 -0.00005 0.00000 -0.05065 -0.05047 2.94984 D43 -1.18693 -0.00004 0.00000 -0.04656 -0.04639 -1.23332 D44 0.97273 0.00001 0.00000 -0.03988 -0.03984 0.93288 D45 -0.96431 -0.00004 0.00000 -0.04213 -0.04197 -1.00628 D46 3.07297 -0.00004 0.00000 -0.03728 -0.03726 3.03571 D47 -1.14578 0.00002 0.00000 -0.03905 -0.03911 -1.18490 D48 -3.08282 -0.00003 0.00000 -0.04130 -0.04124 -3.12406 D49 0.95446 -0.00003 0.00000 -0.03646 -0.03653 0.91793 D50 3.07939 0.00005 0.00000 -0.03459 -0.03479 3.04460 D51 1.14236 0.00001 0.00000 -0.03684 -0.03692 1.10543 D52 -1.10355 0.00001 0.00000 -0.03199 -0.03221 -1.13576 D53 -0.03683 0.00005 0.00000 0.07646 0.07645 0.03963 D54 2.13899 0.00007 0.00000 0.08048 0.08037 2.21936 D55 -2.11537 0.00008 0.00000 0.08272 0.08277 -2.03260 D56 -2.21762 0.00004 0.00000 0.08028 0.08037 -2.13725 D57 -0.04180 0.00006 0.00000 0.08429 0.08429 0.04248 D58 1.98703 0.00008 0.00000 0.08654 0.08668 2.07371 D59 2.03472 0.00003 0.00000 0.08224 0.08219 2.11691 D60 -2.07265 0.00005 0.00000 0.08625 0.08611 -1.98654 D61 -0.04382 0.00006 0.00000 0.08850 0.08850 0.04468 D62 0.15746 0.00002 0.00000 0.01048 0.01037 0.16784 D63 -2.99145 0.00000 0.00000 0.00919 0.00905 -2.98239 D64 1.84263 -0.00003 0.00000 -0.01162 -0.01196 1.83067 D65 -0.09181 -0.00002 0.00000 -0.01833 -0.01827 -0.11008 D66 -2.79570 -0.00002 0.00000 -0.00868 -0.00865 -2.80435 D67 -1.29075 -0.00001 0.00000 -0.01016 -0.01046 -1.30121 D68 3.05800 0.00000 0.00000 -0.01687 -0.01677 3.04122 D69 0.35410 0.00000 0.00000 -0.00723 -0.00715 0.34695 D70 -0.16075 -0.00001 0.00000 0.00087 0.00098 -0.15977 D71 2.98773 0.00003 0.00000 -0.00296 -0.00282 2.98491 D72 -1.83379 0.00001 0.00000 -0.00833 -0.00799 -1.84178 D73 0.10074 0.00000 0.00000 -0.01283 -0.01289 0.08785 D74 2.80366 0.00003 0.00000 -0.00399 -0.00402 2.79964 D75 1.30007 -0.00002 0.00000 -0.00402 -0.00372 1.29635 D76 -3.04859 -0.00004 0.00000 -0.00852 -0.00862 -3.05721 D77 -0.34567 -0.00001 0.00000 0.00032 0.00025 -0.34542 D78 -0.02111 0.00001 0.00000 0.04687 0.04689 0.02578 D79 1.80834 -0.00003 0.00000 0.03393 0.03403 1.84238 D80 -1.80890 -0.00004 0.00000 0.02377 0.02396 -1.78494 D81 -1.83485 0.00005 0.00000 0.03179 0.03171 -1.80314 D82 -0.00539 0.00001 0.00000 0.01885 0.01885 0.01346 D83 2.66054 0.00001 0.00000 0.00870 0.00878 2.66933 D84 1.78270 0.00003 0.00000 0.02216 0.02199 1.80469 D85 -2.67103 -0.00001 0.00000 0.00921 0.00913 -2.66190 D86 -0.00509 -0.00002 0.00000 -0.00094 -0.00094 -0.00603 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.156339 0.001800 NO RMS Displacement 0.036728 0.001200 NO Predicted change in Energy=-5.306339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219904 -1.807163 -0.791281 2 6 0 -2.274459 -2.687582 0.285088 3 6 0 -0.255869 -0.850008 0.206194 4 6 0 -1.182939 -0.862718 -0.830396 5 1 0 -2.808118 -1.999889 -1.684405 6 1 0 0.640575 -0.242584 0.106154 7 1 0 -2.970205 -3.522402 0.244205 8 6 0 -0.700557 -1.175600 1.618538 9 1 0 0.149369 -1.520443 2.216952 10 1 0 -1.024263 -0.233131 2.079729 11 6 0 -1.872008 -2.199340 1.662363 12 1 0 -1.633395 -3.043617 2.317602 13 1 0 -2.757456 -1.721711 2.102152 14 1 0 -0.975232 -0.325965 -1.752081 15 6 0 -0.647902 -4.265875 -1.453329 16 8 0 0.119532 -3.478602 -2.316696 17 6 0 1.030992 -2.727226 -1.571865 18 6 0 0.679493 -2.890600 -0.144179 19 6 0 -0.354033 -3.822259 -0.073964 20 1 0 1.408061 -2.672173 0.624674 21 1 0 -0.579851 -4.472230 0.760859 22 8 0 -1.389866 -5.117292 -1.864059 23 8 0 1.906699 -2.092782 -2.096964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391648 0.000000 3 C 2.401778 2.730862 0.000000 4 C 1.403140 2.401218 1.390733 0.000000 5 H 1.086651 2.153280 3.377953 2.159560 0.000000 6 H 3.381663 3.808866 1.087467 2.141704 4.264705 7 H 2.139446 1.087501 3.809299 3.379794 2.462489 8 C 2.917965 2.557606 1.516072 2.515525 4.003836 9 H 3.839939 3.311986 2.157974 3.390277 4.919064 10 H 3.485662 3.287561 2.116862 2.981675 4.524631 11 C 2.509025 1.515663 2.559890 2.911224 3.480940 12 H 3.396759 2.160750 3.341788 3.856050 4.299466 13 H 2.944184 2.113744 3.257678 3.437559 3.797100 14 H 2.160160 3.378651 2.151033 1.086623 2.483158 15 C 2.992451 2.856360 3.817834 3.500827 3.139208 16 O 3.254775 3.623008 3.662705 3.278471 3.340288 17 C 3.467586 3.791550 2.888157 2.987918 3.909022 18 C 3.162132 2.991875 2.271933 2.837579 3.915239 19 C 2.838421 2.259302 2.987039 3.165147 3.455009 20 H 3.989399 3.698177 2.502814 3.479172 4.853863 21 H 3.493064 2.506596 3.678738 3.990537 4.130008 22 O 3.577257 3.362266 4.876639 4.383227 3.429565 23 O 4.337654 4.848716 3.394956 3.558527 4.733745 6 7 8 9 10 6 H 0.000000 7 H 4.879960 0.000000 8 C 2.226311 3.542256 0.000000 9 H 2.515885 4.198966 1.095166 0.000000 10 H 2.582010 4.239711 1.098058 1.747402 0.000000 11 C 3.544540 2.228835 1.556362 2.203278 2.181478 12 H 4.231694 2.513021 2.201900 2.347005 2.885560 13 H 4.209328 2.596097 2.182419 2.916045 2.284805 14 H 2.463904 4.264069 3.486890 4.294733 3.833249 15 C 4.503225 2.971105 4.357630 4.652311 5.374679 16 O 4.075967 4.013304 4.632757 4.938546 5.583002 17 C 3.023511 4.465422 3.947718 4.072925 4.876343 18 C 2.660108 3.724287 2.820095 2.780881 3.861437 19 C 3.719645 2.652452 3.160608 3.286345 4.239038 20 H 2.600155 4.476255 2.770157 2.333696 3.739293 21 H 4.450616 2.623528 3.408512 3.371203 4.461713 22 O 5.636241 3.079922 5.304769 5.653425 6.288256 23 O 3.143252 5.595452 4.630763 4.693150 5.430802 11 12 13 14 15 11 C 0.000000 12 H 1.095024 0.000000 13 H 1.097981 1.748533 0.000000 14 H 3.996520 4.937725 4.469848 0.000000 15 C 3.934023 4.084731 4.854321 3.964756 0.000000 16 O 4.629866 4.973800 5.557873 3.384733 1.397912 17 C 4.377934 4.725147 5.372318 3.134240 2.280390 18 C 3.201810 3.381305 4.269066 3.449756 2.316728 19 C 2.820097 2.821814 3.863188 3.927599 1.478446 20 H 3.472639 3.500633 4.520825 4.102894 3.329409 21 H 2.765575 2.361004 3.755847 4.864432 2.224824 22 O 4.602451 4.673941 5.397324 4.810537 1.201716 23 O 5.331278 5.738009 6.286861 3.397957 3.415053 16 17 18 19 20 16 O 0.000000 17 C 1.396460 0.000000 18 C 2.319296 1.479368 0.000000 19 C 2.317803 2.315405 1.393231 0.000000 20 H 3.310935 2.229348 1.081507 2.217153 0.000000 21 H 3.308742 3.328882 2.215082 1.081843 2.685245 22 O 2.273426 3.414432 3.492620 2.440185 4.472225 23 O 2.272168 1.202128 2.440476 3.492067 2.826951 21 22 23 21 H 0.000000 22 O 2.821777 0.000000 23 O 4.473461 4.479872 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 0.926335 -0.671125 1.472433 2 6 0 1.294435 -1.358676 0.319845 3 6 0 1.326320 1.371619 0.274206 4 6 0 0.944008 0.731696 1.448291 5 1 0 0.413440 -1.190466 2.277438 6 1 0 1.184395 2.446304 0.187643 7 1 0 1.128779 -2.432555 0.275099 8 6 0 2.396688 0.755702 -0.605245 9 1 0 2.301531 1.118608 -1.634144 10 1 0 3.364000 1.132054 -0.246920 11 6 0 2.398768 -0.799849 -0.555023 12 1 0 2.347903 -1.226833 -1.562085 13 1 0 3.349031 -1.149739 -0.130593 14 1 0 0.448125 1.292107 2.236193 15 6 0 -1.504683 -1.144241 -0.207173 16 8 0 -2.065956 -0.005704 0.378371 17 6 0 -1.512156 1.136135 -0.204388 18 6 0 -0.386231 0.697633 -1.057933 19 6 0 -0.375653 -0.695533 -1.049642 20 1 0 -0.012109 1.343628 -1.840481 21 1 0 0.004903 -1.341541 -1.829536 22 8 0 -1.934046 -2.245305 0.010603 23 8 0 -1.947119 2.234542 0.017921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260239 0.8475646 0.6469121 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.6781306013 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= 8.23D-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= 0.999966 0.008268 0.000054 0.000213 Ang= 0.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683341041 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449341 0.000079476 -0.000234846 2 6 -0.000301132 0.000371425 0.000065429 3 6 0.000273387 -0.000736314 0.000496300 4 6 -0.000491147 0.000330638 -0.000147464 5 1 0.000005684 -0.000005449 -0.000016922 6 1 -0.000152233 0.000188495 -0.000047804 7 1 0.000123900 -0.000104078 0.000344325 8 6 0.000600798 0.000839905 -0.000279046 9 1 0.000025501 0.000120847 0.000067524 10 1 0.000041700 -0.000001638 -0.000040713 11 6 -0.000368544 -0.000718468 -0.000254687 12 1 -0.000053996 -0.000187952 -0.000115054 13 1 0.000053979 0.000041539 0.000101373 14 1 -0.000058504 -0.000015004 -0.000074589 15 6 -0.000703112 -0.000329683 0.000129617 16 8 -0.000390466 -0.000295914 -0.002133482 17 6 0.001953244 0.000803404 0.000695268 18 6 -0.000263209 0.001040836 0.000161765 19 6 -0.000602844 -0.001392311 0.001153505 20 1 0.000192272 -0.000204204 -0.000154711 21 1 0.000024453 0.000033554 0.000022528 22 8 -0.000169247 -0.000085815 0.000074389 23 8 -0.000189825 0.000226711 0.000187295 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133482 RMS 0.000529338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833293 RMS 0.000249800 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 22 23 24 25 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03139 0.00129 0.00238 0.00752 0.00938 Eigenvalues --- 0.01291 0.01401 0.01513 0.01741 0.02250 Eigenvalues --- 0.02466 0.02566 0.02615 0.03065 0.03164 Eigenvalues --- 0.03551 0.03733 0.03853 0.03890 0.04045 Eigenvalues --- 0.04259 0.04296 0.04919 0.04951 0.05754 Eigenvalues --- 0.05933 0.06137 0.06299 0.07176 0.07468 Eigenvalues --- 0.08637 0.09584 0.10326 0.12048 0.12254 Eigenvalues --- 0.12557 0.12975 0.16626 0.17169 0.19947 Eigenvalues --- 0.21959 0.22031 0.22352 0.23749 0.24515 Eigenvalues --- 0.26180 0.26683 0.38435 0.38775 0.38964 Eigenvalues --- 0.39180 0.39221 0.39250 0.39361 0.39445 Eigenvalues --- 0.39516 0.39633 0.45217 0.49054 0.50727 Eigenvalues --- 0.60995 0.63717 0.66497 Eigenvectors required to have negative eigenvalues: R6 R10 D69 D83 D66 1 0.56742 0.56674 -0.16140 0.14651 -0.13596 D32 D5 D31 D2 D85 1 0.13549 -0.13327 0.12644 -0.12339 -0.12236 RFO step: Lambda0=6.273372789D-07 Lambda=-1.09677847D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01823189 RMS(Int)= 0.00014934 Iteration 2 RMS(Cart)= 0.00020076 RMS(Int)= 0.00004146 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62983 0.00029 0.00000 -0.00070 -0.00068 2.62915 R2 2.65155 -0.00011 0.00000 -0.00017 -0.00012 2.65143 R3 2.05347 0.00002 0.00000 0.00003 0.00003 2.05350 R4 2.05508 -0.00001 0.00000 -0.00003 -0.00003 2.05504 R5 2.86419 -0.00032 0.00000 -0.00115 -0.00116 2.86303 R6 4.26946 -0.00001 0.00000 0.01216 0.01215 4.28161 R7 2.62810 0.00040 0.00000 0.00104 0.00106 2.62917 R8 2.05501 -0.00002 0.00000 0.00005 0.00005 2.05507 R9 2.86496 -0.00037 0.00000 -0.00197 -0.00197 2.86299 R10 4.29333 -0.00001 0.00000 -0.00310 -0.00310 4.29023 R11 2.05342 0.00005 0.00000 0.00010 0.00010 2.05352 R12 2.06956 0.00001 0.00000 -0.00005 -0.00005 2.06951 R13 2.07503 -0.00003 0.00000 -0.00006 -0.00006 2.07497 R14 2.94110 0.00075 0.00000 0.00361 0.00359 2.94469 R15 2.06930 0.00006 0.00000 0.00020 0.00020 2.06949 R16 2.07488 0.00002 0.00000 0.00007 0.00007 2.07495 R17 2.64167 0.00144 0.00000 0.00438 0.00440 2.64607 R18 2.79386 0.00074 0.00000 0.00268 0.00267 2.79652 R19 2.27091 0.00014 0.00000 -0.00006 -0.00006 2.27086 R20 2.63893 0.00183 0.00000 0.00763 0.00766 2.64658 R21 2.79560 0.00033 0.00000 0.00005 0.00004 2.79564 R22 2.27169 -0.00010 0.00000 -0.00091 -0.00091 2.27079 R23 2.63282 0.00105 0.00000 0.00159 0.00154 2.63436 R24 2.04375 -0.00002 0.00000 0.00028 0.00028 2.04403 R25 2.04439 0.00000 0.00000 -0.00029 -0.00029 2.04410 A1 2.06731 0.00013 0.00000 0.00067 0.00062 2.06792 A2 2.09703 -0.00006 0.00000 -0.00071 -0.00069 2.09634 A3 2.09037 -0.00005 0.00000 0.00034 0.00037 2.09074 A4 2.07334 0.00015 0.00000 0.00325 0.00326 2.07659 A5 2.08131 -0.00001 0.00000 0.00574 0.00567 2.08698 A6 1.73300 0.00005 0.00000 -0.00403 -0.00403 1.72897 A7 2.03904 -0.00012 0.00000 -0.00444 -0.00443 2.03461 A8 1.72369 -0.00011 0.00000 -0.00189 -0.00186 1.72183 A9 1.65138 -0.00002 0.00000 -0.00441 -0.00444 1.64694 A10 2.07836 -0.00004 0.00000 -0.00224 -0.00223 2.07612 A11 2.09078 0.00007 0.00000 -0.00291 -0.00298 2.08781 A12 1.72267 0.00006 0.00000 0.00379 0.00378 1.72645 A13 2.03471 -0.00009 0.00000 0.00117 0.00119 2.03589 A14 1.71946 0.00005 0.00000 0.00284 0.00287 1.72234 A15 1.64239 0.00001 0.00000 0.00287 0.00285 1.64524 A16 2.06919 -0.00009 0.00000 -0.00041 -0.00046 2.06873 A17 2.09139 -0.00004 0.00000 -0.00087 -0.00085 2.09054 A18 2.09472 0.00012 0.00000 0.00102 0.00105 2.09577 A19 1.92732 -0.00003 0.00000 0.00159 0.00165 1.92897 A20 1.86859 0.00003 0.00000 -0.00091 -0.00086 1.86773 A21 1.96955 -0.00007 0.00000 -0.00116 -0.00134 1.96821 A22 1.84372 -0.00005 0.00000 0.00073 0.00070 1.84442 A23 1.94081 0.00009 0.00000 -0.00036 -0.00030 1.94051 A24 1.90801 0.00002 0.00000 0.00020 0.00026 1.90826 A25 1.96726 0.00001 0.00000 0.00120 0.00100 1.96826 A26 1.93183 -0.00013 0.00000 -0.00269 -0.00263 1.92920 A27 1.86499 0.00006 0.00000 0.00227 0.00233 1.86732 A28 1.93905 0.00018 0.00000 0.00177 0.00182 1.94088 A29 1.90936 -0.00013 0.00000 -0.00174 -0.00168 1.90768 A30 1.84569 0.00001 0.00000 -0.00093 -0.00095 1.84474 A31 1.87351 0.00019 0.00000 0.00197 0.00193 1.87545 A32 2.12572 0.00007 0.00000 -0.00015 -0.00013 2.12559 A33 2.28391 -0.00025 0.00000 -0.00182 -0.00180 2.28212 A34 1.90914 -0.00043 0.00000 -0.00216 -0.00216 1.90698 A35 1.87574 0.00001 0.00000 -0.00065 -0.00068 1.87506 A36 2.12522 0.00020 0.00000 0.00039 0.00040 2.12562 A37 2.28222 -0.00021 0.00000 0.00024 0.00025 2.28248 A38 1.71880 -0.00008 0.00000 -0.01050 -0.01043 1.70837 A39 1.86234 -0.00001 0.00000 0.00686 0.00675 1.86909 A40 1.55711 0.00011 0.00000 0.00801 0.00804 1.56515 A41 1.87417 0.00032 0.00000 0.00264 0.00264 1.87681 A42 2.09868 -0.00030 0.00000 -0.00397 -0.00395 2.09473 A43 2.21300 -0.00006 0.00000 -0.00168 -0.00172 2.21128 A44 1.70118 -0.00004 0.00000 0.00632 0.00639 1.70756 A45 1.87834 -0.00017 0.00000 -0.00732 -0.00744 1.87090 A46 1.57247 0.00011 0.00000 -0.00400 -0.00396 1.56851 A47 1.87662 -0.00008 0.00000 -0.00101 -0.00102 1.87560 A48 2.09231 0.00011 0.00000 0.00238 0.00239 2.09470 A49 2.20867 0.00002 0.00000 0.00163 0.00162 2.21029 D1 -2.96844 -0.00009 0.00000 0.00031 0.00033 -2.96811 D2 0.62863 -0.00013 0.00000 -0.00942 -0.00946 0.61917 D3 -1.12837 -0.00014 0.00000 -0.00337 -0.00332 -1.13169 D4 -0.08148 0.00001 0.00000 0.00167 0.00169 -0.07980 D5 -2.76760 -0.00003 0.00000 -0.00806 -0.00811 -2.77571 D6 1.75859 -0.00004 0.00000 -0.00200 -0.00197 1.75662 D7 0.00162 0.00008 0.00000 -0.00197 -0.00199 -0.00037 D8 2.89185 0.00007 0.00000 -0.00297 -0.00299 2.88885 D9 -2.88634 -0.00002 0.00000 -0.00318 -0.00317 -2.88951 D10 0.00389 -0.00002 0.00000 -0.00418 -0.00418 -0.00029 D11 -0.61766 0.00014 0.00000 0.02968 0.02969 -0.58797 D12 -2.80133 0.00000 0.00000 0.02853 0.02857 -2.77276 D13 1.48028 0.00002 0.00000 0.02973 0.02974 1.51002 D14 2.97064 0.00003 0.00000 0.01823 0.01823 2.98887 D15 0.78697 -0.00011 0.00000 0.01708 0.01711 0.80408 D16 -1.21460 -0.00008 0.00000 0.01828 0.01828 -1.19632 D17 1.18616 0.00019 0.00000 0.02359 0.02354 1.20969 D18 -0.99751 0.00005 0.00000 0.02244 0.02242 -0.97510 D19 -2.99909 0.00007 0.00000 0.02365 0.02359 -2.97550 D20 -0.98007 0.00009 0.00000 0.02258 0.02258 -0.95749 D21 0.95927 -0.00006 0.00000 0.02203 0.02199 0.98125 D22 -3.07755 -0.00003 0.00000 0.02028 0.02028 -3.05728 D23 1.13645 0.00023 0.00000 0.02433 0.02435 1.16081 D24 3.07579 0.00009 0.00000 0.02378 0.02376 3.09955 D25 -0.96104 0.00011 0.00000 0.02204 0.02205 -0.93898 D26 -3.08599 0.00009 0.00000 0.01848 0.01854 -3.06746 D27 -1.14666 -0.00006 0.00000 0.01794 0.01794 -1.12871 D28 1.09971 -0.00003 0.00000 0.01619 0.01623 1.11594 D29 2.96299 0.00007 0.00000 0.00317 0.00315 2.96615 D30 0.07325 0.00010 0.00000 0.00446 0.00445 0.07770 D31 -0.60995 -0.00007 0.00000 -0.00679 -0.00677 -0.61672 D32 2.78350 -0.00004 0.00000 -0.00550 -0.00548 2.77802 D33 1.13271 -0.00001 0.00000 -0.00184 -0.00188 1.13083 D34 -1.75703 0.00002 0.00000 -0.00056 -0.00059 -1.75762 D35 2.73925 0.00010 0.00000 0.02680 0.02677 2.76602 D36 -1.54500 0.00005 0.00000 0.02796 0.02796 -1.51703 D37 0.55503 0.00006 0.00000 0.02691 0.02690 0.58193 D38 -0.82323 -0.00003 0.00000 0.01629 0.01628 -0.80695 D39 1.17571 -0.00008 0.00000 0.01746 0.01747 1.19318 D40 -3.00745 -0.00007 0.00000 0.01640 0.01641 -2.99104 D41 0.95090 0.00002 0.00000 0.02123 0.02124 0.97214 D42 2.94984 -0.00003 0.00000 0.02239 0.02243 2.97228 D43 -1.23332 -0.00003 0.00000 0.02133 0.02137 -1.21195 D44 0.93288 0.00028 0.00000 0.02207 0.02208 0.95497 D45 -1.00628 -0.00003 0.00000 0.02131 0.02137 -0.98491 D46 3.03571 -0.00001 0.00000 0.01861 0.01861 3.05432 D47 -1.18490 0.00029 0.00000 0.02263 0.02261 -1.16229 D48 -3.12406 -0.00002 0.00000 0.02187 0.02190 -3.10216 D49 0.91793 -0.00001 0.00000 0.01917 0.01914 0.93706 D50 3.04460 0.00036 0.00000 0.02038 0.02034 3.06493 D51 1.10543 0.00005 0.00000 0.01962 0.01963 1.12506 D52 -1.13576 0.00007 0.00000 0.01692 0.01686 -1.11890 D53 0.03963 -0.00006 0.00000 -0.03607 -0.03607 0.00356 D54 2.21936 -0.00009 0.00000 -0.03735 -0.03737 2.18199 D55 -2.03260 -0.00005 0.00000 -0.03850 -0.03849 -2.07109 D56 -2.13725 -0.00004 0.00000 -0.03702 -0.03700 -2.17424 D57 0.04248 -0.00007 0.00000 -0.03829 -0.03830 0.00419 D58 2.07371 -0.00003 0.00000 -0.03945 -0.03942 2.03429 D59 2.11691 -0.00005 0.00000 -0.03782 -0.03782 2.07909 D60 -1.98654 -0.00008 0.00000 -0.03909 -0.03912 -2.02567 D61 0.04468 -0.00004 0.00000 -0.04025 -0.04025 0.00444 D62 0.16784 -0.00012 0.00000 -0.00692 -0.00695 0.16088 D63 -2.98239 -0.00010 0.00000 -0.00612 -0.00616 -2.98856 D64 1.83067 -0.00009 0.00000 0.00590 0.00580 1.83647 D65 -0.11008 0.00013 0.00000 0.01162 0.01163 -0.09845 D66 -2.80435 0.00003 0.00000 0.00536 0.00536 -2.79899 D67 -1.30121 -0.00011 0.00000 0.00498 0.00490 -1.29632 D68 3.04122 0.00011 0.00000 0.01070 0.01073 3.05195 D69 0.34695 0.00001 0.00000 0.00444 0.00446 0.35141 D70 -0.15977 0.00003 0.00000 -0.00011 -0.00007 -0.15984 D71 2.98491 0.00019 0.00000 0.00429 0.00434 2.98925 D72 -1.84178 0.00006 0.00000 0.00377 0.00386 -1.83791 D73 0.08785 0.00011 0.00000 0.00784 0.00783 0.09568 D74 2.79964 0.00004 0.00000 0.00138 0.00136 2.80100 D75 1.29635 -0.00011 0.00000 -0.00117 -0.00109 1.29526 D76 -3.05721 -0.00006 0.00000 0.00290 0.00288 -3.05433 D77 -0.34542 -0.00013 0.00000 -0.00356 -0.00359 -0.34901 D78 0.02578 0.00002 0.00000 -0.02349 -0.02348 0.00230 D79 1.84238 -0.00013 0.00000 -0.01976 -0.01972 1.82265 D80 -1.78494 0.00001 0.00000 -0.01278 -0.01274 -1.79768 D81 -1.80314 0.00000 0.00000 -0.01555 -0.01557 -1.81871 D82 0.01346 -0.00015 0.00000 -0.01181 -0.01181 0.00164 D83 2.66933 -0.00002 0.00000 -0.00484 -0.00482 2.66450 D84 1.80469 0.00014 0.00000 -0.00791 -0.00795 1.79674 D85 -2.66190 -0.00001 0.00000 -0.00418 -0.00420 -2.66609 D86 -0.00603 0.00012 0.00000 0.00279 0.00279 -0.00324 Item Value Threshold Converged? Maximum Force 0.001833 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.073739 0.001800 NO RMS Displacement 0.018233 0.001200 NO Predicted change in Energy=-5.638291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226755 -1.809854 -0.786655 2 6 0 -2.279815 -2.684362 0.294131 3 6 0 -0.254845 -0.854369 0.197027 4 6 0 -1.186210 -0.869952 -0.836423 5 1 0 -2.821484 -2.004427 -1.675070 6 1 0 0.641653 -0.248399 0.088689 7 1 0 -2.978084 -3.517507 0.263980 8 6 0 -0.701222 -1.160454 1.612080 9 1 0 0.149744 -1.481423 2.222132 10 1 0 -1.042395 -0.214507 2.053042 11 6 0 -1.858504 -2.202487 1.667326 12 1 0 -1.597352 -3.050839 2.308733 13 1 0 -2.740799 -1.740826 2.130001 14 1 0 -0.980146 -0.341498 -1.763319 15 6 0 -0.650023 -4.255960 -1.469858 16 8 0 0.134248 -3.467063 -2.320288 17 6 0 1.044252 -2.726867 -1.555151 18 6 0 0.672246 -2.900160 -0.133821 19 6 0 -0.362893 -3.832410 -0.081285 20 1 0 1.394570 -2.691812 0.643879 21 1 0 -0.597979 -4.490145 0.744654 22 8 0 -1.398105 -5.094589 -1.895442 23 8 0 1.928563 -2.091283 -2.063072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391287 0.000000 3 C 2.401877 2.731082 0.000000 4 C 1.403077 2.401293 1.391296 0.000000 5 H 1.086665 2.152549 3.378611 2.159741 0.000000 6 H 3.381143 3.809343 1.087494 2.140851 4.264715 7 H 2.141123 1.087483 3.809570 3.381012 2.464518 8 C 2.915974 2.559540 1.515031 2.512922 4.001644 9 H 3.848170 3.326711 2.158226 3.393145 4.928479 10 H 3.465793 3.274929 2.115290 2.966362 4.501976 11 C 2.512329 1.515049 2.559477 2.914857 3.483988 12 H 3.393762 2.158398 3.329581 3.849327 4.296995 13 H 2.962413 2.114990 3.271416 3.460468 3.815044 14 H 2.159624 3.378055 2.152221 1.086675 2.482669 15 C 2.989362 2.870157 3.808608 3.486227 3.134765 16 O 3.266911 3.643557 3.648896 3.269625 3.360352 17 C 3.482957 3.804086 2.874723 2.989927 3.934490 18 C 3.165307 2.990715 2.270291 2.840643 3.922236 19 C 2.839412 2.265732 2.992968 3.166108 3.453453 20 H 3.992277 3.691001 2.509272 3.488681 4.860569 21 H 3.490241 2.508465 3.692764 3.993947 4.120417 22 O 3.564485 3.373549 4.864662 4.360501 3.409351 23 O 4.356043 4.859897 3.377169 3.563443 4.766659 6 7 8 9 10 6 H 0.000000 7 H 4.880603 0.000000 8 C 2.226181 3.543611 0.000000 9 H 2.512748 4.214654 1.095138 0.000000 10 H 2.587634 4.225807 1.098026 1.747817 0.000000 11 C 3.544198 2.225336 1.558264 2.204722 2.183317 12 H 4.218461 2.511019 2.204979 2.350088 2.901403 13 H 4.223183 2.587457 2.182876 2.903621 2.284765 14 H 2.463499 4.264825 3.484510 4.296498 3.818981 15 C 4.489770 2.995225 4.368424 4.687054 5.375698 16 O 4.052213 4.045689 4.634866 4.957478 5.575808 17 C 3.001183 4.484812 3.941026 4.076659 4.866735 18 C 2.661256 3.723476 2.821554 2.799346 3.864596 19 C 3.726008 2.656614 3.181399 3.331016 4.255149 20 H 2.616369 4.466117 2.770346 2.346384 3.749878 21 H 4.467593 2.615717 3.442373 3.434304 4.493381 22 O 5.619870 3.105901 5.316557 5.692559 6.287468 23 O 3.111661 5.614666 4.613996 4.679648 5.412142 11 12 13 14 15 11 C 0.000000 12 H 1.095128 0.000000 13 H 1.098018 1.748013 0.000000 14 H 4.000515 4.929816 4.496216 0.000000 15 C 3.939429 4.077683 4.863767 3.939304 0.000000 16 O 4.633712 4.959790 5.572330 3.364706 1.400239 17 C 4.368676 4.691762 5.373940 3.135523 2.283849 18 C 3.183642 3.337641 4.256504 3.454333 2.317668 19 C 2.819777 2.801236 3.862505 3.923863 1.479856 20 H 3.445195 3.442708 4.496022 4.117992 3.330886 21 H 2.770132 2.348764 3.750950 4.862844 2.227468 22 O 4.611891 4.678856 5.408765 4.773261 1.201685 23 O 5.316965 5.697851 6.285509 3.407666 3.418602 16 17 18 19 20 16 O 0.000000 17 C 1.400511 0.000000 18 C 2.321952 1.479391 0.000000 19 C 2.322448 2.318311 1.394046 0.000000 20 H 3.312961 2.227035 1.081655 2.217093 0.000000 21 H 3.313113 3.330941 2.216583 1.081691 2.685964 22 O 2.275399 3.418627 3.493592 2.440477 4.474430 23 O 2.275632 1.201648 2.440210 3.494249 2.823716 21 22 23 21 H 0.000000 22 O 2.824121 0.000000 23 O 4.474514 4.484938 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 0.932020 -0.699607 1.461828 2 6 0 1.307421 -1.365365 0.299279 3 6 0 1.313681 1.365709 0.296574 4 6 0 0.935099 0.703465 1.460109 5 1 0 0.425333 -1.237410 2.258620 6 1 0 1.162680 2.440592 0.229726 7 1 0 1.153844 -2.440001 0.234541 8 6 0 2.398244 0.775975 -0.581637 9 1 0 2.323074 1.169331 -1.600925 10 1 0 3.358939 1.139359 -0.193463 11 6 0 2.396448 -0.782283 -0.577881 12 1 0 2.324643 -1.180750 -1.595414 13 1 0 3.354761 -1.145381 -0.183622 14 1 0 0.430488 1.245252 2.255531 15 6 0 -1.508951 -1.141343 -0.206348 16 8 0 -2.069359 0.000871 0.378425 17 6 0 -1.507776 1.142506 -0.207004 18 6 0 -0.381881 0.696605 -1.056788 19 6 0 -0.381269 -0.697440 -1.055617 20 1 0 -0.004848 1.342492 -1.838230 21 1 0 -0.005908 -1.343472 -1.837795 22 8 0 -1.937991 -2.241613 0.015865 23 8 0 -1.935303 2.243325 0.015204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239641 0.8478725 0.6467775 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3732232589 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= 8.24D-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= 0.999991 -0.004314 0.000081 0.000103 Ang= -0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395782 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051791 0.000084601 -0.000002320 2 6 -0.000086303 -0.000071086 0.000116602 3 6 -0.000094533 -0.000087873 -0.000110028 4 6 -0.000013241 0.000022405 0.000011377 5 1 0.000016169 -0.000005465 0.000000474 6 1 0.000009942 -0.000021927 0.000033875 7 1 0.000001951 -0.000018685 -0.000064942 8 6 0.000089181 -0.000068031 0.000040937 9 1 0.000009000 0.000023343 0.000004862 10 1 -0.000038882 -0.000021331 -0.000007659 11 6 0.000038930 0.000079554 0.000044365 12 1 0.000023598 0.000014097 -0.000000333 13 1 0.000002163 -0.000008852 0.000002808 14 1 -0.000009553 0.000002860 0.000001476 15 6 0.000064794 0.000065003 -0.000012231 16 8 0.000043695 0.000004639 0.000284435 17 6 -0.000202682 -0.000159463 -0.000004050 18 6 0.000002840 0.000133238 0.000060489 19 6 0.000084308 0.000031187 -0.000271616 20 1 0.000012565 -0.000046707 -0.000009968 21 1 -0.000036410 0.000002764 -0.000019567 22 8 -0.000030800 -0.000007306 -0.000022439 23 8 0.000061477 0.000053034 -0.000076546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284435 RMS 0.000074124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181130 RMS 0.000031762 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 19 20 22 23 24 25 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03121 0.00107 0.00278 0.00790 0.00928 Eigenvalues --- 0.01278 0.01387 0.01508 0.01729 0.02242 Eigenvalues --- 0.02461 0.02557 0.02629 0.03054 0.03170 Eigenvalues --- 0.03563 0.03719 0.03846 0.03873 0.04034 Eigenvalues --- 0.04258 0.04288 0.04915 0.04944 0.05756 Eigenvalues --- 0.05933 0.06121 0.06214 0.07174 0.07482 Eigenvalues --- 0.08627 0.09580 0.10340 0.12051 0.12252 Eigenvalues --- 0.12557 0.12989 0.16668 0.17155 0.19967 Eigenvalues --- 0.21870 0.22033 0.22353 0.23800 0.24512 Eigenvalues --- 0.26220 0.26704 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39221 0.39249 0.39360 0.39445 Eigenvalues --- 0.39516 0.39633 0.45185 0.49035 0.50715 Eigenvalues --- 0.60998 0.63726 0.66535 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D66 1 0.56646 0.56556 -0.16357 0.15157 -0.13793 D32 D5 D31 D2 D85 1 0.13652 -0.13408 0.12499 -0.12276 -0.12235 RFO step: Lambda0=2.159966508D-08 Lambda=-3.06244772D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306076 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62915 0.00004 0.00000 0.00003 0.00003 2.62919 R2 2.65143 -0.00006 0.00000 0.00001 0.00002 2.65145 R3 2.05350 0.00000 0.00000 0.00002 0.00002 2.05352 R4 2.05504 0.00001 0.00000 0.00002 0.00002 2.05506 R5 2.86303 0.00006 0.00000 0.00013 0.00013 2.86316 R6 4.28161 0.00001 0.00000 0.00582 0.00582 4.28744 R7 2.62917 -0.00003 0.00000 -0.00022 -0.00022 2.62895 R8 2.05507 -0.00001 0.00000 -0.00002 -0.00002 2.05504 R9 2.86299 0.00001 0.00000 0.00011 0.00011 2.86311 R10 4.29023 -0.00003 0.00000 -0.00453 -0.00453 4.28570 R11 2.05352 0.00000 0.00000 -0.00002 -0.00002 2.05350 R12 2.06951 0.00000 0.00000 -0.00005 -0.00005 2.06946 R13 2.07497 -0.00001 0.00000 -0.00001 -0.00001 2.07496 R14 2.94469 -0.00004 0.00000 -0.00024 -0.00024 2.94445 R15 2.06949 -0.00001 0.00000 -0.00001 -0.00001 2.06948 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.64607 -0.00017 0.00000 -0.00077 -0.00077 2.64530 R18 2.79652 -0.00012 0.00000 -0.00112 -0.00112 2.79541 R19 2.27086 0.00003 0.00000 0.00021 0.00021 2.27107 R20 2.64658 -0.00018 0.00000 -0.00148 -0.00148 2.64510 R21 2.79564 -0.00007 0.00000 0.00022 0.00022 2.79586 R22 2.27079 0.00010 0.00000 0.00038 0.00038 2.27117 R23 2.63436 -0.00001 0.00000 -0.00009 -0.00009 2.63427 R24 2.04403 0.00000 0.00000 0.00004 0.00004 2.04407 R25 2.04410 0.00000 0.00000 -0.00006 -0.00006 2.04404 A1 2.06792 0.00002 0.00000 0.00071 0.00070 2.06863 A2 2.09634 -0.00001 0.00000 -0.00050 -0.00050 2.09584 A3 2.09074 -0.00002 0.00000 -0.00036 -0.00036 2.09038 A4 2.07659 -0.00001 0.00000 -0.00068 -0.00068 2.07591 A5 2.08698 -0.00002 0.00000 0.00063 0.00063 2.08761 A6 1.72897 -0.00002 0.00000 -0.00180 -0.00180 1.72716 A7 2.03461 0.00004 0.00000 0.00131 0.00131 2.03592 A8 1.72183 0.00000 0.00000 0.00037 0.00037 1.72220 A9 1.64694 0.00001 0.00000 -0.00137 -0.00137 1.64557 A10 2.07612 0.00000 0.00000 0.00069 0.00069 2.07681 A11 2.08781 0.00002 0.00000 -0.00072 -0.00072 2.08708 A12 1.72645 0.00002 0.00000 0.00160 0.00160 1.72805 A13 2.03589 -0.00003 0.00000 -0.00077 -0.00077 2.03512 A14 1.72234 -0.00001 0.00000 -0.00112 -0.00112 1.72121 A15 1.64524 -0.00001 0.00000 0.00131 0.00131 1.64655 A16 2.06873 -0.00001 0.00000 -0.00058 -0.00058 2.06815 A17 2.09054 0.00000 0.00000 0.00010 0.00010 2.09064 A18 2.09577 0.00001 0.00000 0.00044 0.00044 2.09621 A19 1.92897 0.00000 0.00000 0.00031 0.00031 1.92928 A20 1.86773 0.00000 0.00000 -0.00056 -0.00056 1.86717 A21 1.96821 0.00000 0.00000 0.00014 0.00013 1.96834 A22 1.84442 0.00000 0.00000 0.00045 0.00045 1.84487 A23 1.94051 0.00001 0.00000 0.00040 0.00040 1.94091 A24 1.90826 -0.00003 0.00000 -0.00078 -0.00078 1.90748 A25 1.96826 -0.00001 0.00000 0.00001 0.00000 1.96826 A26 1.92920 0.00002 0.00000 0.00002 0.00002 1.92922 A27 1.86732 0.00000 0.00000 0.00019 0.00019 1.86751 A28 1.94088 -0.00001 0.00000 -0.00023 -0.00023 1.94064 A29 1.90768 0.00001 0.00000 0.00027 0.00028 1.90795 A30 1.84474 0.00000 0.00000 -0.00025 -0.00026 1.84448 A31 1.87545 -0.00005 0.00000 -0.00043 -0.00043 1.87501 A32 2.12559 0.00002 0.00000 0.00006 0.00006 2.12565 A33 2.28212 0.00003 0.00000 0.00038 0.00038 2.28250 A34 1.90698 0.00010 0.00000 0.00065 0.00064 1.90763 A35 1.87506 -0.00002 0.00000 0.00014 0.00014 1.87520 A36 2.12562 -0.00002 0.00000 -0.00008 -0.00008 2.12554 A37 2.28248 0.00005 0.00000 -0.00007 -0.00007 2.28241 A38 1.70837 0.00002 0.00000 -0.00076 -0.00076 1.70761 A39 1.86909 0.00000 0.00000 0.00106 0.00106 1.87015 A40 1.56515 0.00002 0.00000 0.00197 0.00197 1.56712 A41 1.87681 -0.00005 0.00000 -0.00098 -0.00098 1.87583 A42 2.09473 0.00002 0.00000 0.00027 0.00027 2.09500 A43 2.21128 0.00001 0.00000 -0.00045 -0.00045 2.21083 A44 1.70756 0.00002 0.00000 0.00158 0.00159 1.70915 A45 1.87090 0.00000 0.00000 -0.00107 -0.00108 1.86983 A46 1.56851 -0.00003 0.00000 -0.00306 -0.00306 1.56545 A47 1.87560 0.00003 0.00000 0.00080 0.00080 1.87640 A48 2.09470 -0.00003 0.00000 -0.00039 -0.00039 2.09431 A49 2.21029 0.00001 0.00000 0.00096 0.00096 2.21125 D1 -2.96811 0.00002 0.00000 0.00177 0.00177 -2.96634 D2 0.61917 0.00000 0.00000 -0.00167 -0.00167 0.61750 D3 -1.13169 0.00000 0.00000 0.00088 0.00088 -1.13081 D4 -0.07980 0.00001 0.00000 0.00103 0.00103 -0.07876 D5 -2.77571 -0.00002 0.00000 -0.00240 -0.00240 -2.77811 D6 1.75662 -0.00001 0.00000 0.00014 0.00014 1.75676 D7 -0.00037 0.00000 0.00000 -0.00049 -0.00049 -0.00086 D8 2.88885 0.00000 0.00000 -0.00062 -0.00062 2.88824 D9 -2.88951 0.00001 0.00000 0.00027 0.00027 -2.88924 D10 -0.00029 0.00001 0.00000 0.00014 0.00014 -0.00015 D11 -0.58797 0.00001 0.00000 0.00581 0.00581 -0.58216 D12 -2.77276 0.00002 0.00000 0.00609 0.00609 -2.76667 D13 1.51002 0.00001 0.00000 0.00628 0.00628 1.51630 D14 2.98887 -0.00001 0.00000 0.00295 0.00294 2.99182 D15 0.80408 0.00001 0.00000 0.00323 0.00323 0.80731 D16 -1.19632 0.00000 0.00000 0.00342 0.00341 -1.19290 D17 1.20969 -0.00001 0.00000 0.00301 0.00301 1.21270 D18 -0.97510 0.00000 0.00000 0.00329 0.00329 -0.97180 D19 -2.97550 -0.00001 0.00000 0.00348 0.00348 -2.97202 D20 -0.95749 -0.00002 0.00000 0.00226 0.00226 -0.95523 D21 0.98125 0.00001 0.00000 0.00345 0.00344 0.98470 D22 -3.05728 0.00001 0.00000 0.00301 0.00302 -3.05426 D23 1.16081 -0.00004 0.00000 0.00115 0.00115 1.16195 D24 3.09955 -0.00001 0.00000 0.00234 0.00233 3.10188 D25 -0.93898 -0.00001 0.00000 0.00190 0.00190 -0.93708 D26 -3.06746 0.00000 0.00000 0.00226 0.00226 -3.06520 D27 -1.12871 0.00003 0.00000 0.00345 0.00345 -1.12527 D28 1.11594 0.00003 0.00000 0.00301 0.00302 1.11896 D29 2.96615 0.00001 0.00000 0.00085 0.00086 2.96700 D30 0.07770 0.00001 0.00000 0.00104 0.00104 0.07874 D31 -0.61672 -0.00001 0.00000 -0.00134 -0.00134 -0.61806 D32 2.77802 -0.00001 0.00000 -0.00116 -0.00116 2.77686 D33 1.13083 0.00000 0.00000 0.00099 0.00098 1.13181 D34 -1.75762 0.00001 0.00000 0.00117 0.00116 -1.75645 D35 2.76602 0.00003 0.00000 0.00637 0.00637 2.77239 D36 -1.51703 0.00004 0.00000 0.00676 0.00676 -1.51028 D37 0.58193 0.00001 0.00000 0.00550 0.00550 0.58743 D38 -0.80695 0.00002 0.00000 0.00458 0.00459 -0.80237 D39 1.19318 0.00003 0.00000 0.00497 0.00497 1.19815 D40 -2.99104 0.00000 0.00000 0.00371 0.00371 -2.98733 D41 0.97214 0.00000 0.00000 0.00386 0.00386 0.97601 D42 2.97228 0.00001 0.00000 0.00425 0.00425 2.97652 D43 -1.21195 -0.00002 0.00000 0.00299 0.00299 -1.20896 D44 0.95497 -0.00003 0.00000 0.00241 0.00241 0.95738 D45 -0.98491 0.00002 0.00000 0.00347 0.00348 -0.98143 D46 3.05432 0.00000 0.00000 0.00294 0.00294 3.05725 D47 -1.16229 -0.00003 0.00000 0.00156 0.00156 -1.16072 D48 -3.10216 0.00001 0.00000 0.00262 0.00263 -3.09953 D49 0.93706 -0.00001 0.00000 0.00209 0.00209 0.93915 D50 3.06493 0.00000 0.00000 0.00226 0.00226 3.06719 D51 1.12506 0.00005 0.00000 0.00332 0.00332 1.12839 D52 -1.11890 0.00003 0.00000 0.00279 0.00279 -1.11611 D53 0.00356 0.00001 0.00000 -0.00699 -0.00699 -0.00343 D54 2.18199 0.00001 0.00000 -0.00714 -0.00714 2.17486 D55 -2.07109 0.00001 0.00000 -0.00741 -0.00741 -2.07850 D56 -2.17424 0.00000 0.00000 -0.00782 -0.00781 -2.18206 D57 0.00419 0.00000 0.00000 -0.00796 -0.00796 -0.00377 D58 2.03429 0.00000 0.00000 -0.00824 -0.00824 2.02605 D59 2.07909 0.00000 0.00000 -0.00813 -0.00813 2.07096 D60 -2.02567 0.00000 0.00000 -0.00828 -0.00828 -2.03394 D61 0.00444 0.00000 0.00000 -0.00855 -0.00855 -0.00412 D62 0.16088 0.00000 0.00000 -0.00150 -0.00150 0.15938 D63 -2.98856 0.00000 0.00000 -0.00124 -0.00124 -2.98980 D64 1.83647 0.00002 0.00000 0.00184 0.00184 1.83831 D65 -0.09845 0.00001 0.00000 0.00217 0.00217 -0.09628 D66 -2.79899 0.00000 0.00000 -0.00088 -0.00087 -2.79987 D67 -1.29632 0.00002 0.00000 0.00155 0.00155 -1.29477 D68 3.05195 0.00001 0.00000 0.00188 0.00188 3.05383 D69 0.35141 -0.00001 0.00000 -0.00117 -0.00116 0.35024 D70 -0.15984 0.00000 0.00000 0.00031 0.00031 -0.15954 D71 2.98925 -0.00001 0.00000 0.00059 0.00059 2.98984 D72 -1.83791 0.00001 0.00000 0.00040 0.00040 -1.83751 D73 0.09568 0.00000 0.00000 0.00099 0.00099 0.09667 D74 2.80100 -0.00002 0.00000 -0.00151 -0.00151 2.79949 D75 1.29526 0.00001 0.00000 0.00008 0.00008 1.29535 D76 -3.05433 0.00000 0.00000 0.00067 0.00067 -3.05366 D77 -0.34901 -0.00002 0.00000 -0.00182 -0.00183 -0.35083 D78 0.00230 -0.00004 0.00000 -0.00435 -0.00435 -0.00205 D79 1.82265 -0.00001 0.00000 -0.00268 -0.00268 1.81997 D80 -1.79768 0.00000 0.00000 0.00018 0.00018 -1.79750 D81 -1.81871 -0.00004 0.00000 -0.00354 -0.00354 -1.82225 D82 0.00164 -0.00001 0.00000 -0.00187 -0.00187 -0.00023 D83 2.66450 0.00000 0.00000 0.00099 0.00099 2.66549 D84 1.79674 -0.00001 0.00000 -0.00104 -0.00105 1.79569 D85 -2.66609 0.00002 0.00000 0.00062 0.00062 -2.66548 D86 -0.00324 0.00002 0.00000 0.00348 0.00348 0.00024 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.012419 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-1.520524D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228444 -1.809558 -0.785131 2 6 0 -2.282050 -2.683375 0.296211 3 6 0 -0.254434 -0.856355 0.195306 4 6 0 -1.186539 -0.871284 -0.837331 5 1 0 -2.824117 -2.004329 -1.672881 6 1 0 0.642904 -0.251698 0.086699 7 1 0 -2.980972 -3.515977 0.265838 8 6 0 -0.701642 -1.158671 1.610971 9 1 0 0.149319 -1.474851 2.223481 10 1 0 -1.046483 -0.211965 2.047413 11 6 0 -1.856558 -2.203000 1.668719 12 1 0 -1.591067 -3.051895 2.307611 13 1 0 -2.738046 -1.744276 2.135830 14 1 0 -0.980589 -0.344402 -1.765134 15 6 0 -0.649249 -4.254454 -1.472157 16 8 0 0.137541 -3.465860 -2.319867 17 6 0 1.046067 -2.726951 -1.553163 18 6 0 0.671474 -2.900524 -0.132426 19 6 0 -0.363359 -3.833224 -0.083251 20 1 0 1.392831 -2.694294 0.646762 21 1 0 -0.601586 -4.491460 0.741343 22 8 0 -1.397971 -5.091426 -1.900189 23 8 0 1.931638 -2.091364 -2.059364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391305 0.000000 3 C 2.401368 2.731193 0.000000 4 C 1.403085 2.401819 1.391180 0.000000 5 H 1.086675 2.152269 3.378053 2.159536 0.000000 6 H 3.381072 3.809502 1.087483 2.141163 4.264747 7 H 2.140724 1.087493 3.809538 3.381031 2.463395 8 C 2.914803 2.559493 1.515090 2.512349 4.000465 9 H 3.849354 3.329633 2.158483 3.393726 4.929838 10 H 3.460150 3.271270 2.114919 2.962443 4.495902 11 C 2.512862 1.515118 2.559532 2.915936 3.484528 12 H 3.393332 2.158471 3.326983 3.848294 4.296757 13 H 2.965799 2.115192 3.274503 3.465397 3.818548 14 H 2.159683 3.378423 2.152376 1.086664 2.482431 15 C 2.990549 2.874274 3.805705 3.483895 3.135826 16 O 3.270571 3.648364 3.645443 3.268474 3.365424 17 C 3.486245 3.807682 2.871859 2.990057 3.938888 18 C 3.166347 2.992355 2.267894 2.840232 3.923688 19 C 2.840141 2.268814 2.991857 3.165335 3.453565 20 H 3.993332 3.691579 2.509047 3.489849 4.862041 21 H 3.488465 2.508241 3.692244 3.992500 4.117517 22 O 3.564225 3.377051 4.861544 4.357059 3.408186 23 O 4.359973 4.863577 3.374566 3.564405 4.772227 6 7 8 9 10 6 H 0.000000 7 H 4.880582 0.000000 8 C 2.225715 3.544237 0.000000 9 H 2.511088 4.218683 1.095113 0.000000 10 H 2.588437 4.222884 1.098021 1.748092 0.000000 11 C 3.543681 2.226273 1.558136 2.204882 2.182625 12 H 4.214757 2.513175 2.204695 2.350125 2.903356 13 H 4.225819 2.587432 2.182968 2.901233 2.284115 14 H 2.464469 4.264419 3.484097 4.296935 3.815416 15 C 4.485727 3.000485 4.369473 4.692722 5.374652 16 O 4.046947 4.051358 4.634526 4.960470 5.573408 17 C 2.996425 4.488694 3.940270 4.078596 4.864984 18 C 2.658028 3.725287 2.821159 2.802765 3.864121 19 C 3.724080 2.659776 3.184031 3.338529 4.256748 20 H 2.615786 4.466589 2.770317 2.349342 3.751538 21 H 4.466866 2.615177 3.445830 3.443911 4.496425 22 O 5.615680 3.111206 5.317864 5.698980 6.286195 23 O 3.106572 5.618703 4.612531 4.679691 5.409895 11 12 13 14 15 11 C 0.000000 12 H 1.095121 0.000000 13 H 1.098017 1.747838 0.000000 14 H 4.001632 4.928535 4.501758 0.000000 15 C 3.940960 4.076741 4.866378 3.934988 0.000000 16 O 4.634659 4.957116 5.575490 3.361762 1.399833 17 C 4.368098 4.686751 5.375298 3.135092 2.283402 18 C 3.181448 3.331033 4.255200 3.453811 2.317825 19 C 2.820757 2.798921 3.863568 3.921936 1.479266 20 H 3.441555 3.433649 4.492661 4.119752 3.330766 21 H 2.769843 2.346192 3.749144 4.860470 2.226662 22 O 4.614153 4.680016 5.411900 4.767251 1.201798 23 O 5.316155 5.692323 6.286977 3.408741 3.418296 16 17 18 19 20 16 O 0.000000 17 C 1.399729 0.000000 18 C 2.321548 1.479507 0.000000 19 C 2.321273 2.317534 1.393997 0.000000 20 H 3.312394 2.227326 1.081675 2.216818 0.000000 21 H 3.311974 3.330617 2.217032 1.081657 2.686345 22 O 2.275169 3.418259 3.493943 2.440237 4.474570 23 O 2.275057 1.201851 2.440460 3.493725 2.824350 21 22 23 21 H 0.000000 22 O 2.823452 0.000000 23 O 4.474556 4.484641 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 0.935094 -0.703110 1.460343 2 6 0 1.312192 -1.365964 0.296664 3 6 0 1.309612 1.365226 0.299184 4 6 0 0.933223 0.699973 1.461575 5 1 0 0.429947 -1.244038 2.256011 6 1 0 1.156050 2.439814 0.233616 7 1 0 1.160322 -2.440766 0.230496 8 6 0 2.397555 0.780523 -0.578313 9 1 0 2.326088 1.179005 -1.595848 10 1 0 3.356445 1.142229 -0.184169 11 6 0 2.397340 -0.777609 -0.581901 12 1 0 2.321912 -1.171110 -1.601096 13 1 0 3.357580 -1.141867 -0.193447 14 1 0 0.426597 1.238390 2.257989 15 6 0 -1.508781 -1.141620 -0.206559 16 8 0 -2.069741 0.000265 0.377354 17 6 0 -1.508486 1.141782 -0.206747 18 6 0 -0.381613 0.696934 -1.055986 19 6 0 -0.382149 -0.697062 -1.055851 20 1 0 -0.005025 1.342711 -1.837762 21 1 0 -0.005990 -1.343634 -1.837152 22 8 0 -1.937140 -2.242152 0.016278 23 8 0 -1.936601 2.242490 0.015982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241263 0.8477001 0.6466882 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3748050502 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= 8.24D-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 -0.000713 -0.000049 -0.000433 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396290 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007813 -0.000029956 -0.000012373 2 6 0.000039060 0.000093761 -0.000076635 3 6 0.000056881 0.000023161 0.000093238 4 6 -0.000032138 0.000000779 0.000004851 5 1 -0.000013414 0.000006358 0.000009455 6 1 -0.000011361 0.000013981 -0.000042030 7 1 0.000025869 -0.000018840 0.000050101 8 6 -0.000012792 0.000023415 -0.000014466 9 1 -0.000003944 -0.000015316 -0.000000222 10 1 0.000034617 0.000001002 0.000016367 11 6 -0.000035297 -0.000086931 0.000007924 12 1 -0.000015991 -0.000021166 -0.000004079 13 1 0.000016517 0.000013830 0.000003141 14 1 -0.000005727 0.000000709 0.000001533 15 6 -0.000104890 -0.000090190 -0.000046946 16 8 -0.000040181 0.000004533 -0.000223513 17 6 0.000223459 0.000168067 -0.000026822 18 6 -0.000060278 -0.000035809 -0.000019096 19 6 -0.000033369 -0.000045450 0.000177245 20 1 -0.000002152 0.000007692 -0.000016912 21 1 0.000038187 0.000007781 0.000018271 22 8 0.000044552 0.000059718 0.000022990 23 8 -0.000115420 -0.000081130 0.000077979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223513 RMS 0.000063185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162370 RMS 0.000027017 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03103 0.00061 0.00272 0.00802 0.00928 Eigenvalues --- 0.01263 0.01369 0.01500 0.01720 0.02241 Eigenvalues --- 0.02454 0.02551 0.02644 0.03055 0.03174 Eigenvalues --- 0.03615 0.03708 0.03844 0.03869 0.04027 Eigenvalues --- 0.04259 0.04281 0.04912 0.04930 0.05755 Eigenvalues --- 0.05932 0.06100 0.06166 0.07174 0.07499 Eigenvalues --- 0.08629 0.09577 0.10350 0.12049 0.12251 Eigenvalues --- 0.12564 0.13005 0.16710 0.17146 0.19981 Eigenvalues --- 0.21852 0.22041 0.22360 0.23898 0.24548 Eigenvalues --- 0.26264 0.26724 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39221 0.39249 0.39359 0.39445 Eigenvalues --- 0.39515 0.39632 0.45170 0.49027 0.50710 Eigenvalues --- 0.61006 0.63725 0.66578 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D66 1 0.56923 0.56207 -0.16387 0.15208 -0.13808 D32 D5 D31 D2 D85 1 0.13786 -0.13433 0.12516 -0.12234 -0.12218 RFO step: Lambda0=9.068737081D-11 Lambda=-9.94794045D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135593 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62919 -0.00002 0.00000 -0.00013 -0.00013 2.62905 R2 2.65145 0.00000 0.00000 -0.00002 -0.00002 2.65143 R3 2.05352 0.00000 0.00000 -0.00001 -0.00001 2.05351 R4 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R5 2.86316 -0.00003 0.00000 -0.00009 -0.00009 2.86307 R6 4.28744 -0.00001 0.00000 -0.00086 -0.00086 4.28658 R7 2.62895 0.00003 0.00000 0.00016 0.00016 2.62911 R8 2.05504 0.00000 0.00000 0.00001 0.00001 2.05506 R9 2.86311 0.00000 0.00000 -0.00002 -0.00002 2.86309 R10 4.28570 0.00001 0.00000 0.00077 0.00077 4.28647 R11 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06946 -0.00001 0.00000 0.00001 0.00001 2.06947 R13 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R14 2.94445 0.00003 0.00000 0.00016 0.00016 2.94461 R15 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.64530 0.00012 0.00000 0.00038 0.00038 2.64568 R18 2.79541 0.00011 0.00000 0.00045 0.00045 2.79586 R19 2.27107 -0.00008 0.00000 -0.00015 -0.00015 2.27092 R20 2.64510 0.00014 0.00000 0.00057 0.00057 2.64567 R21 2.79586 0.00005 0.00000 0.00003 0.00003 2.79589 R22 2.27117 -0.00016 0.00000 -0.00026 -0.00026 2.27091 R23 2.63427 0.00000 0.00000 0.00001 0.00001 2.63428 R24 2.04407 -0.00001 0.00000 -0.00002 -0.00002 2.04405 R25 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 A1 2.06863 -0.00001 0.00000 -0.00031 -0.00031 2.06832 A2 2.09584 0.00000 0.00000 0.00022 0.00022 2.09606 A3 2.09038 0.00001 0.00000 0.00018 0.00018 2.09056 A4 2.07591 0.00001 0.00000 0.00048 0.00048 2.07639 A5 2.08761 0.00002 0.00000 -0.00009 -0.00009 2.08752 A6 1.72716 0.00001 0.00000 0.00050 0.00050 1.72766 A7 2.03592 -0.00004 0.00000 -0.00058 -0.00058 2.03534 A8 1.72220 -0.00001 0.00000 -0.00045 -0.00045 1.72174 A9 1.64557 0.00000 0.00000 0.00035 0.00035 1.64591 A10 2.07681 -0.00001 0.00000 -0.00049 -0.00049 2.07632 A11 2.08708 0.00000 0.00000 0.00027 0.00026 2.08735 A12 1.72805 -0.00002 0.00000 -0.00044 -0.00044 1.72761 A13 2.03512 0.00002 0.00000 0.00042 0.00042 2.03554 A14 1.72121 0.00001 0.00000 0.00043 0.00043 1.72164 A15 1.64655 0.00000 0.00000 -0.00040 -0.00040 1.64615 A16 2.06815 0.00000 0.00000 0.00026 0.00026 2.06840 A17 2.09064 -0.00001 0.00000 -0.00010 -0.00010 2.09053 A18 2.09621 0.00000 0.00000 -0.00019 -0.00019 2.09602 A19 1.92928 0.00001 0.00000 -0.00004 -0.00004 1.92924 A20 1.86717 0.00000 0.00000 0.00021 0.00021 1.86738 A21 1.96834 -0.00001 0.00000 -0.00010 -0.00010 1.96824 A22 1.84487 -0.00001 0.00000 -0.00020 -0.00020 1.84467 A23 1.94091 0.00000 0.00000 -0.00013 -0.00013 1.94078 A24 1.90748 0.00001 0.00000 0.00027 0.00027 1.90776 A25 1.96826 0.00000 0.00000 0.00000 0.00000 1.96827 A26 1.92922 -0.00001 0.00000 -0.00005 -0.00005 1.92918 A27 1.86751 0.00001 0.00000 -0.00006 -0.00006 1.86745 A28 1.94064 0.00002 0.00000 0.00018 0.00018 1.94083 A29 1.90795 -0.00001 0.00000 -0.00024 -0.00024 1.90771 A30 1.84448 0.00000 0.00000 0.00016 0.00016 1.84464 A31 1.87501 0.00003 0.00000 0.00016 0.00016 1.87517 A32 2.12565 -0.00001 0.00000 -0.00006 -0.00006 2.12558 A33 2.28250 -0.00002 0.00000 -0.00010 -0.00010 2.28240 A34 1.90763 -0.00008 0.00000 -0.00026 -0.00026 1.90737 A35 1.87520 0.00002 0.00000 -0.00005 -0.00005 1.87515 A36 2.12554 0.00001 0.00000 0.00005 0.00005 2.12560 A37 2.28241 -0.00003 0.00000 0.00000 0.00000 2.28240 A38 1.70761 -0.00001 0.00000 0.00053 0.00053 1.70815 A39 1.87015 0.00001 0.00000 -0.00013 -0.00013 1.87002 A40 1.56712 0.00000 0.00000 -0.00069 -0.00069 1.56643 A41 1.87583 0.00004 0.00000 0.00034 0.00034 1.87617 A42 2.09500 -0.00002 0.00000 -0.00027 -0.00027 2.09473 A43 2.21083 -0.00001 0.00000 0.00010 0.00010 2.21092 A44 1.70915 -0.00001 0.00000 -0.00083 -0.00083 1.70832 A45 1.86983 -0.00001 0.00000 0.00011 0.00011 1.86993 A46 1.56545 0.00002 0.00000 0.00111 0.00111 1.56656 A47 1.87640 -0.00002 0.00000 -0.00026 -0.00026 1.87615 A48 2.09431 0.00003 0.00000 0.00038 0.00038 2.09469 A49 2.21125 -0.00001 0.00000 -0.00036 -0.00036 2.21089 D1 -2.96634 -0.00001 0.00000 -0.00036 -0.00036 -2.96670 D2 0.61750 0.00000 0.00000 0.00025 0.00025 0.61774 D3 -1.13081 -0.00001 0.00000 -0.00044 -0.00044 -1.13126 D4 -0.07876 0.00000 0.00000 0.00006 0.00006 -0.07870 D5 -2.77811 0.00001 0.00000 0.00067 0.00067 -2.77744 D6 1.75676 0.00000 0.00000 -0.00002 -0.00002 1.75675 D7 -0.00086 0.00001 0.00000 0.00073 0.00073 -0.00013 D8 2.88824 0.00000 0.00000 0.00054 0.00054 2.88878 D9 -2.88924 0.00000 0.00000 0.00030 0.00030 -2.88895 D10 -0.00015 -0.00001 0.00000 0.00011 0.00011 -0.00004 D11 -0.58216 0.00000 0.00000 -0.00224 -0.00224 -0.58441 D12 -2.76667 -0.00001 0.00000 -0.00245 -0.00245 -2.76912 D13 1.51630 -0.00001 0.00000 -0.00258 -0.00258 1.51372 D14 2.99182 -0.00001 0.00000 -0.00191 -0.00191 2.98991 D15 0.80731 -0.00002 0.00000 -0.00211 -0.00211 0.80520 D16 -1.19290 -0.00002 0.00000 -0.00225 -0.00225 -1.19515 D17 1.21270 0.00001 0.00000 -0.00147 -0.00147 1.21123 D18 -0.97180 0.00000 0.00000 -0.00168 -0.00168 -0.97348 D19 -2.97202 0.00000 0.00000 -0.00181 -0.00181 -2.97383 D20 -0.95523 0.00002 0.00000 -0.00095 -0.00095 -0.95618 D21 0.98470 -0.00001 0.00000 -0.00152 -0.00152 0.98318 D22 -3.05426 -0.00001 0.00000 -0.00145 -0.00145 -3.05571 D23 1.16195 0.00003 0.00000 -0.00043 -0.00043 1.16152 D24 3.10188 0.00001 0.00000 -0.00100 -0.00100 3.10088 D25 -0.93708 0.00000 0.00000 -0.00093 -0.00093 -0.93801 D26 -3.06520 -0.00001 0.00000 -0.00103 -0.00103 -3.06623 D27 -1.12527 -0.00003 0.00000 -0.00160 -0.00160 -1.12687 D28 1.11896 -0.00004 0.00000 -0.00153 -0.00153 1.11743 D29 2.96700 -0.00001 0.00000 -0.00034 -0.00034 2.96667 D30 0.07874 0.00000 0.00000 -0.00016 -0.00016 0.07858 D31 -0.61806 0.00000 0.00000 0.00024 0.00024 -0.61782 D32 2.77686 0.00001 0.00000 0.00042 0.00042 2.77728 D33 1.13181 -0.00001 0.00000 -0.00042 -0.00042 1.13139 D34 -1.75645 0.00000 0.00000 -0.00025 -0.00025 -1.75670 D35 2.77239 -0.00001 0.00000 -0.00253 -0.00253 2.76986 D36 -1.51028 -0.00002 0.00000 -0.00266 -0.00267 -1.51294 D37 0.58743 -0.00001 0.00000 -0.00225 -0.00225 0.58518 D38 -0.80237 -0.00001 0.00000 -0.00219 -0.00219 -0.80456 D39 1.19815 -0.00002 0.00000 -0.00233 -0.00233 1.19582 D40 -2.98733 0.00000 0.00000 -0.00191 -0.00191 -2.98924 D41 0.97601 0.00000 0.00000 -0.00183 -0.00183 0.97417 D42 2.97652 0.00000 0.00000 -0.00197 -0.00197 2.97455 D43 -1.20896 0.00001 0.00000 -0.00155 -0.00155 -1.21051 D44 0.95738 0.00002 0.00000 -0.00103 -0.00103 0.95634 D45 -0.98143 -0.00001 0.00000 -0.00157 -0.00157 -0.98300 D46 3.05725 0.00000 0.00000 -0.00137 -0.00137 3.05588 D47 -1.16072 0.00004 0.00000 -0.00052 -0.00052 -1.16124 D48 -3.09953 0.00000 0.00000 -0.00105 -0.00105 -3.10058 D49 0.93915 0.00001 0.00000 -0.00085 -0.00085 0.93830 D50 3.06719 0.00002 0.00000 -0.00093 -0.00093 3.06626 D51 1.12839 -0.00002 0.00000 -0.00147 -0.00147 1.12692 D52 -1.11611 -0.00001 0.00000 -0.00127 -0.00127 -1.11738 D53 -0.00343 0.00000 0.00000 0.00288 0.00288 -0.00055 D54 2.17486 -0.00001 0.00000 0.00296 0.00296 2.17782 D55 -2.07850 0.00000 0.00000 0.00312 0.00312 -2.07539 D56 -2.18206 0.00000 0.00000 0.00311 0.00311 -2.17894 D57 -0.00377 0.00000 0.00000 0.00320 0.00320 -0.00058 D58 2.02605 0.00000 0.00000 0.00335 0.00335 2.02941 D59 2.07096 0.00000 0.00000 0.00326 0.00326 2.07422 D60 -2.03394 0.00000 0.00000 0.00335 0.00335 -2.03060 D61 -0.00412 0.00000 0.00000 0.00350 0.00350 -0.00061 D62 0.15938 0.00000 0.00000 0.00043 0.00043 0.15982 D63 -2.98980 0.00000 0.00000 0.00036 0.00036 -2.98944 D64 1.83831 -0.00001 0.00000 -0.00075 -0.00075 1.83756 D65 -0.09628 0.00000 0.00000 -0.00047 -0.00047 -0.09675 D66 -2.79987 0.00001 0.00000 0.00012 0.00012 -2.79974 D67 -1.29477 -0.00001 0.00000 -0.00067 -0.00067 -1.29544 D68 3.05383 0.00000 0.00000 -0.00039 -0.00039 3.05344 D69 0.35024 0.00001 0.00000 0.00020 0.00020 0.35045 D70 -0.15954 0.00000 0.00000 -0.00023 -0.00023 -0.15977 D71 2.98984 0.00000 0.00000 -0.00037 -0.00037 2.98946 D72 -1.83751 0.00000 0.00000 -0.00019 -0.00019 -1.83770 D73 0.09667 0.00001 0.00000 -0.00003 -0.00003 0.09664 D74 2.79949 0.00001 0.00000 0.00036 0.00036 2.79985 D75 1.29535 0.00000 0.00000 -0.00003 -0.00003 1.29532 D76 -3.05366 0.00001 0.00000 0.00012 0.00012 -3.05353 D77 -0.35083 0.00001 0.00000 0.00051 0.00051 -0.35032 D78 -0.00205 0.00002 0.00000 0.00197 0.00197 -0.00008 D79 1.81997 0.00000 0.00000 0.00098 0.00098 1.82094 D80 -1.79750 0.00000 0.00000 0.00057 0.00057 -1.79693 D81 -1.82225 0.00002 0.00000 0.00129 0.00129 -1.82095 D82 -0.00023 -0.00001 0.00000 0.00030 0.00030 0.00007 D83 2.66549 0.00000 0.00000 -0.00011 -0.00011 2.66538 D84 1.79569 0.00002 0.00000 0.00098 0.00098 1.79667 D85 -2.66548 -0.00001 0.00000 -0.00001 -0.00001 -2.66549 D86 0.00024 0.00000 0.00000 -0.00042 -0.00042 -0.00017 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.005900 0.001800 NO RMS Displacement 0.001356 0.001200 NO Predicted change in Energy=-4.973514D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227869 -1.809646 -0.785797 2 6 0 -2.281535 -2.683527 0.295399 3 6 0 -0.254539 -0.855843 0.196027 4 6 0 -1.186476 -0.870756 -0.836874 5 1 0 -2.823026 -2.004386 -1.673894 6 1 0 0.642397 -0.250588 0.087374 7 1 0 -2.979896 -3.516598 0.265137 8 6 0 -0.701396 -1.159624 1.611480 9 1 0 0.149478 -1.477954 2.223004 10 1 0 -1.044529 -0.213156 2.049773 11 6 0 -1.857591 -2.202722 1.668186 12 1 0 -1.594189 -3.051522 2.308058 13 1 0 -2.739225 -1.742431 2.133481 14 1 0 -0.980442 -0.343214 -1.764291 15 6 0 -0.649414 -4.255133 -1.471166 16 8 0 0.136270 -3.466382 -2.320088 17 6 0 1.045335 -2.726810 -1.554115 18 6 0 0.671758 -2.900073 -0.133057 19 6 0 -0.362825 -3.832981 -0.082431 20 1 0 1.393675 -2.693022 0.645383 21 1 0 -0.599781 -4.490766 0.742897 22 8 0 -1.397881 -5.092752 -1.898157 23 8 0 1.930366 -2.091307 -2.061036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391234 0.000000 3 C 2.401614 2.731120 0.000000 4 C 1.403076 2.401528 1.391263 0.000000 5 H 1.086671 2.152338 3.378296 2.159633 0.000000 6 H 3.381053 3.809442 1.087490 2.140939 4.264626 7 H 2.140955 1.087488 3.809457 3.381015 2.463987 8 C 2.915404 2.559529 1.515081 2.512605 4.001077 9 H 3.848984 3.328497 2.158446 3.393570 4.929374 10 H 3.462590 3.272728 2.115067 2.964004 4.498584 11 C 2.512697 1.515073 2.559514 2.915451 3.484379 12 H 3.393486 2.158394 3.328114 3.848710 4.296799 13 H 2.964487 2.115109 3.273138 3.463215 3.817296 14 H 2.159618 3.378199 2.152340 1.086670 2.482495 15 C 2.990261 2.873067 3.806657 3.484935 3.135530 16 O 3.269247 3.646836 3.646708 3.269075 3.363395 17 C 3.485020 3.806657 2.872836 2.990042 3.937062 18 C 3.165902 2.992058 2.268303 2.840162 3.923003 19 C 2.840246 2.268358 2.992092 3.165812 3.453853 20 H 3.993020 3.691849 2.508736 3.489257 4.861464 21 H 3.489410 2.508917 3.692008 3.993039 4.118954 22 O 3.564409 3.375929 4.862534 4.358471 3.408715 23 O 4.358495 4.862470 3.375576 3.564129 4.769923 6 7 8 9 10 6 H 0.000000 7 H 4.880515 0.000000 8 C 2.225989 3.543942 0.000000 9 H 2.512034 4.216905 1.095117 0.000000 10 H 2.588075 4.224133 1.098018 1.747963 0.000000 11 C 3.543972 2.225844 1.558222 2.204867 2.182900 12 H 4.216514 2.511973 2.204899 2.350260 2.902612 13 H 4.224633 2.587721 2.182864 2.902166 2.284225 14 H 2.463909 4.264593 3.484282 4.296845 3.816819 15 C 4.487116 2.998554 4.368934 4.690186 5.375008 16 O 4.048873 4.049246 4.634656 4.959205 5.574357 17 C 2.998086 4.487307 3.940574 4.077846 4.865593 18 C 2.658801 3.724679 2.821014 2.801111 3.863924 19 C 3.724627 2.658939 3.182891 3.335212 4.256072 20 H 2.615583 4.466652 2.770194 2.348043 3.750585 21 H 4.466747 2.615761 3.444019 3.439352 4.494850 22 O 5.617084 3.109160 5.317155 5.696056 6.286611 23 O 3.108500 5.617223 4.613195 4.679825 5.410749 11 12 13 14 15 11 C 0.000000 12 H 1.095116 0.000000 13 H 1.098019 1.747943 0.000000 14 H 4.001132 4.929061 4.499306 0.000000 15 C 3.940510 4.077231 4.865641 3.936828 0.000000 16 O 4.634506 4.958461 5.574473 3.363054 1.400035 17 C 4.368623 4.689233 5.374966 3.135199 2.283600 18 C 3.182512 3.334141 4.255835 3.453725 2.317806 19 C 2.820767 2.800245 3.863669 3.922828 1.479504 20 H 3.443436 3.438072 4.494321 4.118805 3.330793 21 H 2.770089 2.347339 3.750238 4.861387 2.227120 22 O 4.613286 4.679466 5.410911 4.769727 1.201719 23 O 5.316778 5.695040 6.286554 3.408326 3.418385 16 17 18 19 20 16 O 0.000000 17 C 1.400029 0.000000 18 C 2.321758 1.479522 0.000000 19 C 2.321767 2.317841 1.394003 0.000000 20 H 3.312578 2.227167 1.081666 2.216870 0.000000 21 H 3.312554 3.330798 2.216848 1.081663 2.686124 22 O 2.275242 3.418385 3.493827 2.440334 4.474493 23 O 2.275241 1.201712 2.440348 3.493857 2.823969 21 22 23 21 H 0.000000 22 O 2.823919 0.000000 23 O 4.474493 4.484689 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 0.934025 -0.701599 1.461030 2 6 0 1.310833 -1.365615 0.298004 3 6 0 1.310862 1.365505 0.297921 4 6 0 0.933968 0.701477 1.460948 5 1 0 0.428221 -1.241294 2.257111 6 1 0 1.158086 2.440191 0.232019 7 1 0 1.158227 -2.440324 0.232104 8 6 0 2.397584 0.779023 -0.579886 9 1 0 2.324472 1.175219 -1.598201 10 1 0 3.357100 1.141792 -0.188258 11 6 0 2.397283 -0.779199 -0.580170 12 1 0 2.323432 -1.175041 -1.598569 13 1 0 3.356915 -1.142433 -0.189259 14 1 0 0.428078 1.241201 2.256954 15 6 0 -1.508695 -1.141719 -0.206625 16 8 0 -2.069658 0.000153 0.377793 17 6 0 -1.508459 1.141881 -0.206668 18 6 0 -0.381737 0.696926 -1.056078 19 6 0 -0.381848 -0.697077 -1.056002 20 1 0 -0.005294 1.342930 -1.837725 21 1 0 -0.005635 -1.343193 -1.837662 22 8 0 -1.937076 -2.242213 0.015935 23 8 0 -1.936579 2.242476 0.015854 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240647 0.8477240 0.6467062 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3672356851 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= 8.24D-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 0.000271 0.000014 0.000089 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396768 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010126 0.000014748 0.000004389 2 6 -0.000006499 -0.000014453 0.000019004 3 6 -0.000019036 -0.000002121 -0.000010376 4 6 -0.000001170 0.000008109 0.000004483 5 1 -0.000002451 0.000003968 0.000006013 6 1 0.000001038 -0.000002767 0.000006761 7 1 0.000002779 -0.000005778 -0.000006817 8 6 0.000017584 -0.000011848 0.000002294 9 1 0.000007023 -0.000004304 -0.000001027 10 1 0.000004557 -0.000007734 0.000007574 11 6 0.000004257 0.000003942 0.000007775 12 1 0.000004037 -0.000003815 0.000002451 13 1 0.000005056 -0.000006461 0.000004873 14 1 -0.000002905 0.000002863 0.000003969 15 6 0.000000047 0.000012649 0.000005374 16 8 -0.000006084 0.000008302 -0.000007843 17 6 -0.000020475 -0.000014241 0.000018502 18 6 -0.000018505 0.000002021 -0.000008140 19 6 0.000017613 0.000011547 -0.000016323 20 1 0.000002430 -0.000009661 -0.000006792 21 1 0.000001559 -0.000000190 -0.000003761 22 8 -0.000020369 -0.000009947 -0.000013165 23 8 0.000019388 0.000025170 -0.000019219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025170 RMS 0.000010286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034065 RMS 0.000004365 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03095 0.00029 0.00264 0.00762 0.00923 Eigenvalues --- 0.01262 0.01357 0.01496 0.01712 0.02239 Eigenvalues --- 0.02448 0.02552 0.02674 0.03051 0.03168 Eigenvalues --- 0.03662 0.03716 0.03841 0.03873 0.04024 Eigenvalues --- 0.04260 0.04275 0.04914 0.04923 0.05756 Eigenvalues --- 0.05932 0.06081 0.06157 0.07170 0.07513 Eigenvalues --- 0.08632 0.09573 0.10342 0.12051 0.12251 Eigenvalues --- 0.12560 0.13030 0.16734 0.17144 0.19994 Eigenvalues --- 0.21860 0.22045 0.22367 0.23986 0.24584 Eigenvalues --- 0.26326 0.26743 0.38435 0.38775 0.38964 Eigenvalues --- 0.39179 0.39221 0.39250 0.39359 0.39445 Eigenvalues --- 0.39515 0.39632 0.45159 0.49019 0.50708 Eigenvalues --- 0.61013 0.63746 0.66618 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 0.57065 0.56116 -0.16417 0.15301 0.13826 D66 D5 D31 D85 D2 1 -0.13815 -0.13423 0.12481 -0.12206 -0.12191 RFO step: Lambda0=1.794282414D-10 Lambda=-9.18025959D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138499 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00001 0.00000 0.00015 0.00015 2.62921 R2 2.65143 -0.00001 0.00000 0.00002 0.00002 2.65145 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86307 0.00000 0.00000 0.00006 0.00006 2.86314 R6 4.28658 0.00000 0.00000 -0.00119 -0.00119 4.28539 R7 2.62911 -0.00001 0.00000 -0.00017 -0.00017 2.62894 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05505 R9 2.86309 0.00000 0.00000 -0.00003 -0.00003 2.86306 R10 4.28647 0.00000 0.00000 0.00116 0.00116 4.28763 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94461 0.00000 0.00000 -0.00004 -0.00004 2.94457 R15 2.06947 0.00000 0.00000 -0.00001 -0.00001 2.06946 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.64568 0.00000 0.00000 -0.00005 -0.00005 2.64564 R18 2.79586 0.00000 0.00000 -0.00010 -0.00010 2.79576 R19 2.27092 0.00002 0.00000 0.00012 0.00012 2.27104 R20 2.64567 0.00000 0.00000 -0.00005 -0.00005 2.64562 R21 2.79589 -0.00001 0.00000 -0.00018 -0.00018 2.79571 R22 2.27091 0.00003 0.00000 0.00022 0.00022 2.27113 R23 2.63428 -0.00001 0.00000 -0.00008 -0.00008 2.63421 R24 2.04405 0.00000 0.00000 -0.00001 -0.00001 2.04404 R25 2.04405 0.00000 0.00000 0.00002 0.00002 2.04406 A1 2.06832 0.00000 0.00000 0.00013 0.00013 2.06845 A2 2.09606 0.00000 0.00000 -0.00005 -0.00005 2.09602 A3 2.09056 0.00000 0.00000 -0.00013 -0.00013 2.09043 A4 2.07639 0.00000 0.00000 -0.00032 -0.00032 2.07607 A5 2.08752 0.00000 0.00000 -0.00061 -0.00061 2.08691 A6 1.72766 0.00000 0.00000 0.00027 0.00027 1.72793 A7 2.03534 0.00000 0.00000 0.00058 0.00058 2.03591 A8 1.72174 0.00000 0.00000 -0.00002 -0.00002 1.72172 A9 1.64591 0.00000 0.00000 0.00060 0.00060 1.64652 A10 2.07632 0.00000 0.00000 0.00032 0.00032 2.07664 A11 2.08735 0.00001 0.00000 0.00049 0.00049 2.08784 A12 1.72761 0.00000 0.00000 -0.00027 -0.00027 1.72734 A13 2.03554 -0.00001 0.00000 -0.00043 -0.00043 2.03511 A14 1.72164 0.00000 0.00000 -0.00006 -0.00006 1.72159 A15 1.64615 0.00000 0.00000 -0.00057 -0.00057 1.64558 A16 2.06840 -0.00001 0.00000 -0.00010 -0.00010 2.06830 A17 2.09053 0.00000 0.00000 0.00006 0.00006 2.09060 A18 2.09602 0.00000 0.00000 -0.00001 -0.00001 2.09601 A19 1.92924 0.00000 0.00000 -0.00023 -0.00023 1.92900 A20 1.86738 0.00000 0.00000 0.00024 0.00024 1.86762 A21 1.96824 0.00000 0.00000 0.00007 0.00006 1.96831 A22 1.84467 0.00000 0.00000 -0.00006 -0.00006 1.84462 A23 1.94078 0.00000 0.00000 0.00013 0.00013 1.94091 A24 1.90776 0.00000 0.00000 -0.00014 -0.00014 1.90762 A25 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96824 A26 1.92918 0.00000 0.00000 0.00026 0.00026 1.92944 A27 1.86745 0.00000 0.00000 -0.00026 -0.00026 1.86719 A28 1.94083 0.00000 0.00000 -0.00014 -0.00014 1.94069 A29 1.90771 0.00000 0.00000 0.00009 0.00009 1.90780 A30 1.84464 0.00000 0.00000 0.00007 0.00007 1.84471 A31 1.87517 0.00000 0.00000 -0.00009 -0.00009 1.87508 A32 2.12558 0.00000 0.00000 0.00007 0.00007 2.12565 A33 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A34 1.90737 0.00000 0.00000 0.00005 0.00005 1.90742 A35 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A36 2.12560 0.00000 0.00000 -0.00003 -0.00003 2.12557 A37 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A38 1.70815 0.00000 0.00000 0.00045 0.00045 1.70859 A39 1.87002 0.00000 0.00000 -0.00056 -0.00056 1.86945 A40 1.56643 0.00000 0.00000 -0.00023 -0.00023 1.56619 A41 1.87617 0.00000 0.00000 0.00001 0.00001 1.87618 A42 2.09473 0.00000 0.00000 0.00015 0.00015 2.09489 A43 2.21092 0.00000 0.00000 0.00004 0.00004 2.21096 A44 1.70832 0.00000 0.00000 -0.00062 -0.00062 1.70769 A45 1.86993 0.00000 0.00000 0.00061 0.00061 1.87054 A46 1.56656 0.00000 0.00000 0.00021 0.00021 1.56677 A47 1.87615 0.00000 0.00000 0.00005 0.00005 1.87619 A48 2.09469 0.00000 0.00000 -0.00011 -0.00011 2.09457 A49 2.21089 0.00000 0.00000 -0.00007 -0.00007 2.21082 D1 -2.96670 0.00000 0.00000 -0.00008 -0.00008 -2.96678 D2 0.61774 0.00000 0.00000 0.00067 0.00067 0.61842 D3 -1.13126 0.00000 0.00000 -0.00004 -0.00004 -1.13130 D4 -0.07870 0.00000 0.00000 -0.00029 -0.00029 -0.07899 D5 -2.77744 0.00000 0.00000 0.00046 0.00046 -2.77698 D6 1.75675 0.00000 0.00000 -0.00025 -0.00025 1.75650 D7 -0.00013 0.00000 0.00000 0.00027 0.00027 0.00014 D8 2.88878 0.00000 0.00000 0.00005 0.00005 2.88883 D9 -2.88895 0.00000 0.00000 0.00047 0.00047 -2.88848 D10 -0.00004 0.00000 0.00000 0.00024 0.00024 0.00020 D11 -0.58441 0.00000 0.00000 -0.00262 -0.00262 -0.58703 D12 -2.76912 0.00000 0.00000 -0.00263 -0.00263 -2.77175 D13 1.51372 0.00000 0.00000 -0.00270 -0.00270 1.51102 D14 2.98991 0.00000 0.00000 -0.00167 -0.00167 2.98824 D15 0.80520 0.00000 0.00000 -0.00168 -0.00168 0.80351 D16 -1.19515 0.00000 0.00000 -0.00175 -0.00175 -1.19690 D17 1.21123 0.00000 0.00000 -0.00207 -0.00207 1.20916 D18 -0.97348 0.00000 0.00000 -0.00208 -0.00208 -0.97556 D19 -2.97383 0.00000 0.00000 -0.00215 -0.00215 -2.97598 D20 -0.95618 0.00000 0.00000 -0.00142 -0.00142 -0.95761 D21 0.98318 0.00000 0.00000 -0.00145 -0.00145 0.98173 D22 -3.05571 0.00000 0.00000 -0.00129 -0.00129 -3.05700 D23 1.16152 -0.00001 0.00000 -0.00169 -0.00169 1.15982 D24 3.10088 0.00000 0.00000 -0.00172 -0.00172 3.09916 D25 -0.93801 0.00000 0.00000 -0.00156 -0.00156 -0.93958 D26 -3.06623 0.00000 0.00000 -0.00098 -0.00098 -3.06721 D27 -1.12687 0.00000 0.00000 -0.00101 -0.00101 -1.12788 D28 1.11743 0.00000 0.00000 -0.00085 -0.00085 1.11658 D29 2.96667 0.00000 0.00000 -0.00024 -0.00024 2.96643 D30 0.07858 0.00000 0.00000 -0.00003 -0.00003 0.07855 D31 -0.61782 0.00000 0.00000 0.00060 0.00060 -0.61721 D32 2.77728 0.00000 0.00000 0.00082 0.00082 2.77810 D33 1.13139 0.00000 0.00000 -0.00010 -0.00010 1.13128 D34 -1.75670 0.00000 0.00000 0.00011 0.00011 -1.75659 D35 2.76986 0.00000 0.00000 -0.00252 -0.00252 2.76734 D36 -1.51294 0.00000 0.00000 -0.00258 -0.00258 -1.51552 D37 0.58518 0.00000 0.00000 -0.00256 -0.00256 0.58262 D38 -0.80456 0.00000 0.00000 -0.00153 -0.00153 -0.80608 D39 1.19582 0.00000 0.00000 -0.00158 -0.00158 1.19424 D40 -2.98924 0.00000 0.00000 -0.00156 -0.00156 -2.99080 D41 0.97417 0.00000 0.00000 -0.00197 -0.00197 0.97220 D42 2.97455 0.00000 0.00000 -0.00203 -0.00203 2.97253 D43 -1.21051 0.00000 0.00000 -0.00200 -0.00200 -1.21251 D44 0.95634 0.00000 0.00000 -0.00136 -0.00136 0.95498 D45 -0.98300 0.00000 0.00000 -0.00140 -0.00140 -0.98440 D46 3.05588 0.00000 0.00000 -0.00121 -0.00121 3.05467 D47 -1.16124 0.00000 0.00000 -0.00161 -0.00161 -1.16285 D48 -3.10058 0.00000 0.00000 -0.00164 -0.00164 -3.10223 D49 0.93830 0.00000 0.00000 -0.00145 -0.00145 0.93685 D50 3.06626 0.00001 0.00000 -0.00104 -0.00104 3.06522 D51 1.12692 0.00000 0.00000 -0.00107 -0.00107 1.12584 D52 -1.11738 0.00001 0.00000 -0.00088 -0.00088 -1.11827 D53 -0.00055 0.00000 0.00000 0.00345 0.00345 0.00290 D54 2.17782 0.00000 0.00000 0.00367 0.00367 2.18149 D55 -2.07539 0.00000 0.00000 0.00373 0.00373 -2.07166 D56 -2.17894 0.00000 0.00000 0.00361 0.00361 -2.17533 D57 -0.00058 0.00000 0.00000 0.00384 0.00384 0.00326 D58 2.02941 0.00000 0.00000 0.00389 0.00389 2.03330 D59 2.07422 0.00000 0.00000 0.00369 0.00369 2.07791 D60 -2.03060 0.00000 0.00000 0.00392 0.00392 -2.02668 D61 -0.00061 0.00000 0.00000 0.00397 0.00397 0.00336 D62 0.15982 0.00000 0.00000 0.00008 0.00008 0.15989 D63 -2.98944 0.00000 0.00000 0.00001 0.00001 -2.98943 D64 1.83756 0.00000 0.00000 -0.00011 -0.00011 1.83745 D65 -0.09675 0.00000 0.00000 -0.00053 -0.00053 -0.09728 D66 -2.79974 0.00000 0.00000 -0.00025 -0.00025 -2.79999 D67 -1.29544 0.00000 0.00000 -0.00003 -0.00003 -1.29547 D68 3.05344 0.00000 0.00000 -0.00046 -0.00046 3.05298 D69 0.35045 0.00000 0.00000 -0.00018 -0.00018 0.35027 D70 -0.15977 0.00000 0.00000 0.00037 0.00037 -0.15940 D71 2.98946 0.00000 0.00000 0.00048 0.00048 2.98994 D72 -1.83770 0.00000 0.00000 -0.00028 -0.00028 -1.83798 D73 0.09664 0.00000 0.00000 -0.00072 -0.00072 0.09592 D74 2.79985 0.00000 0.00000 -0.00030 -0.00030 2.79955 D75 1.29532 0.00000 0.00000 -0.00040 -0.00040 1.29492 D76 -3.05353 0.00000 0.00000 -0.00083 -0.00083 -3.05436 D77 -0.35032 0.00000 0.00000 -0.00042 -0.00042 -0.35074 D78 -0.00008 0.00000 0.00000 0.00147 0.00147 0.00139 D79 1.82094 0.00000 0.00000 0.00103 0.00103 1.82198 D80 -1.79693 0.00000 0.00000 0.00071 0.00071 -1.79621 D81 -1.82095 0.00000 0.00000 0.00119 0.00119 -1.81976 D82 0.00007 0.00000 0.00000 0.00075 0.00075 0.00082 D83 2.66538 0.00000 0.00000 0.00043 0.00043 2.66582 D84 1.79667 0.00000 0.00000 0.00070 0.00070 1.79738 D85 -2.66549 0.00000 0.00000 0.00027 0.00027 -2.66522 D86 -0.00017 0.00000 0.00000 -0.00005 -0.00005 -0.00023 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-4.580181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227286 -1.809724 -0.786112 2 6 0 -2.281021 -2.684030 0.294841 3 6 0 -0.254852 -0.855304 0.196566 4 6 0 -1.186424 -0.870194 -0.836543 5 1 0 -2.821779 -2.004640 -1.674619 6 1 0 0.642005 -0.249794 0.088694 7 1 0 -2.979090 -3.517315 0.263685 8 6 0 -0.701105 -1.160712 1.611844 9 1 0 0.149939 -1.481077 2.222069 10 1 0 -1.042697 -0.214599 2.052098 11 6 0 -1.858635 -2.202336 1.667833 12 1 0 -1.597211 -3.050620 2.309194 13 1 0 -2.740570 -1.740495 2.131013 14 1 0 -0.980312 -0.342237 -1.763704 15 6 0 -0.649459 -4.255710 -1.470066 16 8 0 0.135349 -3.467158 -2.319942 17 6 0 1.044576 -2.726706 -1.555058 18 6 0 0.672350 -2.899612 -0.133700 19 6 0 -0.362203 -3.832427 -0.081869 20 1 0 1.394772 -2.692091 0.644140 21 1 0 -0.598585 -4.489718 0.744029 22 8 0 -1.397880 -5.093982 -1.896027 23 8 0 1.928782 -2.090709 -2.063075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391316 0.000000 3 C 2.401472 2.731164 0.000000 4 C 1.403087 2.401703 1.391173 0.000000 5 H 1.086673 2.152386 3.378079 2.159566 0.000000 6 H 3.381049 3.809473 1.087488 2.141053 4.264569 7 H 2.140830 1.087490 3.809498 3.381036 2.463729 8 C 2.915586 2.559518 1.515067 2.512874 4.001289 9 H 3.848164 3.327292 2.158266 3.393251 4.928428 10 H 3.464551 3.274063 2.115231 2.965588 4.500867 11 C 2.512349 1.515107 2.559539 2.915196 3.484066 12 H 3.393780 2.158612 3.329345 3.849502 4.297023 13 H 2.962748 2.114940 3.271765 3.461096 3.815653 14 H 2.159664 3.378380 2.152252 1.086669 2.482443 15 C 2.990013 2.871771 3.807379 3.485886 3.134985 16 O 3.268297 3.645439 3.647855 3.269828 3.361548 17 C 3.483851 3.805726 2.873821 2.990027 3.935019 18 C 3.165658 2.992077 2.268914 2.840346 3.922288 19 C 2.840040 2.267728 2.992041 3.166023 3.453574 20 H 3.992931 3.692361 2.509057 3.489169 4.860919 21 H 3.489466 2.508559 3.691454 3.993084 4.119231 22 O 3.564573 3.374568 4.863316 4.359771 3.408892 23 O 4.356890 4.861506 3.376456 3.563502 4.767194 6 7 8 9 10 6 H 0.000000 7 H 4.880537 0.000000 8 C 2.225691 3.544055 0.000000 9 H 2.511867 4.215727 1.095118 0.000000 10 H 2.587357 4.225633 1.098016 1.747924 0.000000 11 C 3.543910 2.226257 1.558201 2.204940 2.182776 12 H 4.217740 2.512270 2.204780 2.350231 2.901138 13 H 4.223159 2.588609 2.182912 2.903555 2.284154 14 H 2.464109 4.264569 3.484564 4.296605 3.818446 15 C 4.488315 2.996381 4.368048 4.687161 5.375021 16 O 4.050883 4.046897 4.634467 4.957277 5.575093 17 C 2.999846 4.485842 3.940686 4.076599 4.866104 18 C 2.659307 3.724579 2.820829 2.799071 3.863728 19 C 3.724619 2.658345 3.181443 3.331556 4.255064 20 H 2.615338 4.467259 2.770248 2.346492 3.749876 21 H 4.466036 2.615932 3.441786 3.434648 4.492763 22 O 5.618398 3.106519 5.316133 5.692762 6.286670 23 O 3.110446 5.615712 4.613700 4.679572 5.411481 11 12 13 14 15 11 C 0.000000 12 H 1.095113 0.000000 13 H 1.098018 1.747984 0.000000 14 H 4.000859 4.929950 4.496939 0.000000 15 C 3.940160 4.078392 4.864856 3.938395 0.000000 16 O 4.634447 4.960259 5.573444 3.364406 1.400010 17 C 4.369282 4.692164 5.374669 3.135187 2.283601 18 C 3.183960 3.337880 4.256819 3.453748 2.317770 19 C 2.820986 2.802437 3.863892 3.923272 1.479451 20 H 3.445644 3.442806 4.496374 4.118319 3.330713 21 H 2.770064 2.349042 3.751007 4.861691 2.227008 22 O 4.612484 4.679631 5.409782 4.771892 1.201781 23 O 5.317580 5.698315 6.286165 3.407287 3.418511 16 17 18 19 20 16 O 0.000000 17 C 1.400004 0.000000 18 C 2.321666 1.479428 0.000000 19 C 2.321627 2.317743 1.393962 0.000000 20 H 3.312500 2.227175 1.081662 2.216848 0.000000 21 H 3.312432 3.330764 2.216782 1.081672 2.686059 22 O 2.275314 3.418457 3.493839 2.440352 4.474419 23 O 2.275301 1.201829 2.440375 3.493905 2.824152 21 22 23 21 H 0.000000 22 O 2.823810 0.000000 23 O 4.474668 4.484889 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 0.933281 -0.699853 1.461556 2 6 0 1.309649 -1.365328 0.299124 3 6 0 1.311859 1.365834 0.296788 4 6 0 0.934505 0.703233 1.460371 5 1 0 0.426672 -1.238339 2.257947 6 1 0 1.160019 2.440569 0.229551 7 1 0 1.155958 -2.439964 0.234535 8 6 0 2.397288 0.777723 -0.581503 9 1 0 2.322199 1.171810 -1.600494 10 1 0 3.357467 1.141517 -0.192466 11 6 0 2.397511 -0.780475 -0.578401 12 1 0 2.325850 -1.178415 -1.596134 13 1 0 3.356420 -1.142624 -0.184720 14 1 0 0.429048 1.244102 2.255873 15 6 0 -1.508386 -1.141928 -0.206680 16 8 0 -2.069611 -0.000170 0.377652 17 6 0 -1.508616 1.141673 -0.206720 18 6 0 -0.382108 0.696972 -1.056384 19 6 0 -0.381532 -0.696990 -1.055800 20 1 0 -0.005941 1.342905 -1.838216 21 1 0 -0.004969 -1.343153 -1.837265 22 8 0 -1.936558 -2.242584 0.015810 23 8 0 -1.936760 2.242305 0.016198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240326 0.8477926 0.6467311 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3754045905 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= 8.24D-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 0.000278 0.000010 0.000022 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396529 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006681 -0.000025806 -0.000015328 2 6 -0.000001768 0.000087862 -0.000037235 3 6 0.000057289 -0.000005493 0.000057370 4 6 -0.000032631 -0.000009167 0.000006667 5 1 -0.000008132 0.000005708 0.000007215 6 1 -0.000004217 0.000004904 -0.000029967 7 1 0.000014583 -0.000008516 0.000038059 8 6 -0.000014949 0.000006225 0.000000062 9 1 -0.000004764 -0.000002071 0.000011754 10 1 0.000013866 0.000001626 -0.000001093 11 6 -0.000006107 -0.000051203 0.000006720 12 1 0.000003957 -0.000019637 -0.000010952 13 1 0.000012998 -0.000001750 0.000015207 14 1 -0.000010699 0.000007134 0.000006380 15 6 -0.000053036 -0.000046010 -0.000056056 16 8 -0.000015072 0.000001186 -0.000047092 17 6 0.000121391 0.000094045 -0.000071832 18 6 -0.000020167 0.000019462 0.000021857 19 6 -0.000008931 -0.000042643 0.000034632 20 1 -0.000000136 -0.000000085 -0.000011535 21 1 0.000009520 0.000000038 -0.000000484 22 8 0.000048290 0.000065160 0.000019541 23 8 -0.000107964 -0.000080969 0.000056108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121391 RMS 0.000037551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147703 RMS 0.000015921 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 19 20 22 24 25 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03075 -0.00067 0.00213 0.00651 0.00917 Eigenvalues --- 0.01257 0.01348 0.01495 0.01694 0.02225 Eigenvalues --- 0.02432 0.02537 0.02727 0.03037 0.03163 Eigenvalues --- 0.03691 0.03727 0.03841 0.03931 0.04054 Eigenvalues --- 0.04257 0.04282 0.04913 0.04930 0.05769 Eigenvalues --- 0.05934 0.06072 0.06163 0.07173 0.07541 Eigenvalues --- 0.08632 0.09571 0.10329 0.12050 0.12247 Eigenvalues --- 0.12562 0.13075 0.16777 0.17146 0.20024 Eigenvalues --- 0.21876 0.22051 0.22372 0.24165 0.24653 Eigenvalues --- 0.26428 0.26764 0.38436 0.38775 0.38964 Eigenvalues --- 0.39179 0.39220 0.39250 0.39358 0.39445 Eigenvalues --- 0.39515 0.39632 0.45147 0.49016 0.50704 Eigenvalues --- 0.61039 0.63781 0.66707 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 0.57385 0.55746 -0.16355 0.15295 0.13820 D66 D5 D31 D85 D2 1 -0.13721 -0.13299 0.12485 -0.12350 -0.12153 RFO step: Lambda0=6.419467388D-12 Lambda=-6.66886216D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06031204 RMS(Int)= 0.00181196 Iteration 2 RMS(Cart)= 0.00239928 RMS(Int)= 0.00066155 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00066155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62921 -0.00002 0.00000 -0.01244 -0.01272 2.61648 R2 2.65145 -0.00001 0.00000 -0.00244 -0.00309 2.64836 R3 2.05351 0.00000 0.00000 -0.00011 -0.00011 2.05340 R4 2.05506 0.00000 0.00000 -0.00096 -0.00096 2.05410 R5 2.86314 -0.00001 0.00000 -0.00861 -0.00804 2.85510 R6 4.28539 0.00001 0.00000 0.19187 0.19155 4.47694 R7 2.62894 0.00003 0.00000 0.01349 0.01317 2.64210 R8 2.05505 0.00000 0.00000 0.00074 0.00074 2.05580 R9 2.86306 0.00001 0.00000 0.00755 0.00795 2.87101 R10 4.28763 -0.00001 0.00000 -0.19056 -0.19061 4.09701 R11 2.05351 0.00000 0.00000 0.00006 0.00006 2.05356 R12 2.06947 0.00000 0.00000 0.00032 0.00032 2.06980 R13 2.07495 0.00000 0.00000 -0.00125 -0.00125 2.07370 R14 2.94457 0.00001 0.00000 0.00425 0.00551 2.95009 R15 2.06946 0.00000 0.00000 -0.00077 -0.00077 2.06870 R16 2.07495 0.00000 0.00000 0.00102 0.00102 2.07597 R17 2.64564 0.00001 0.00000 0.01375 0.01343 2.65906 R18 2.79576 0.00004 0.00000 -0.00744 -0.00738 2.78838 R19 2.27104 -0.00008 0.00000 -0.00450 -0.00450 2.26653 R20 2.64562 0.00002 0.00000 -0.00805 -0.00831 2.63731 R21 2.79571 0.00003 0.00000 0.01984 0.02000 2.81571 R22 2.27113 -0.00015 0.00000 -0.01019 -0.01019 2.26094 R23 2.63421 0.00001 0.00000 0.00061 0.00035 2.63456 R24 2.04404 0.00000 0.00000 0.00138 0.00138 2.04543 R25 2.04406 0.00000 0.00000 -0.00173 -0.00173 2.04233 A1 2.06845 -0.00001 0.00000 -0.00508 -0.00513 2.06332 A2 2.09602 0.00000 0.00000 0.00661 0.00648 2.10250 A3 2.09043 0.00001 0.00000 0.00469 0.00442 2.09485 A4 2.07607 0.00001 0.00000 0.02243 0.02118 2.09725 A5 2.08691 0.00002 0.00000 0.01271 0.01153 2.09843 A6 1.72793 0.00000 0.00000 -0.02712 -0.02650 1.70143 A7 2.03591 -0.00002 0.00000 -0.00435 -0.00476 2.03115 A8 1.72172 -0.00001 0.00000 -0.01933 -0.01890 1.70282 A9 1.64652 0.00000 0.00000 -0.02524 -0.02597 1.62054 A10 2.07664 -0.00001 0.00000 -0.02098 -0.02151 2.05512 A11 2.08784 -0.00001 0.00000 -0.00468 -0.00565 2.08219 A12 1.72734 0.00000 0.00000 0.02387 0.02443 1.75177 A13 2.03511 0.00002 0.00000 0.00600 0.00637 2.04148 A14 1.72159 0.00000 0.00000 -0.00087 -0.00051 1.72108 A15 1.64558 0.00000 0.00000 0.02313 0.02221 1.66779 A16 2.06830 0.00001 0.00000 0.00419 0.00402 2.07232 A17 2.09060 -0.00001 0.00000 -0.00337 -0.00350 2.08709 A18 2.09601 0.00000 0.00000 -0.00548 -0.00548 2.09054 A19 1.92900 0.00000 0.00000 0.00160 0.00176 1.93076 A20 1.86762 0.00000 0.00000 0.00041 0.00059 1.86821 A21 1.96831 -0.00001 0.00000 -0.00240 -0.00296 1.96535 A22 1.84462 0.00000 0.00000 -0.00301 -0.00309 1.84153 A23 1.94091 0.00000 0.00000 -0.00205 -0.00173 1.93918 A24 1.90762 0.00001 0.00000 0.00562 0.00562 1.91324 A25 1.96824 0.00000 0.00000 -0.00066 -0.00103 1.96721 A26 1.92944 0.00000 0.00000 -0.00027 -0.00018 1.92926 A27 1.86719 0.00000 0.00000 -0.00287 -0.00282 1.86436 A28 1.94069 0.00001 0.00000 0.01166 0.01193 1.95262 A29 1.90780 -0.00001 0.00000 -0.01032 -0.01040 1.89740 A30 1.84471 0.00000 0.00000 0.00177 0.00176 1.84647 A31 1.87508 0.00001 0.00000 0.00007 0.00008 1.87516 A32 2.12565 -0.00001 0.00000 -0.00810 -0.00813 2.11752 A33 2.28242 0.00000 0.00000 0.00811 0.00808 2.29050 A34 1.90742 -0.00002 0.00000 -0.00172 -0.00194 1.90547 A35 1.87516 0.00001 0.00000 0.00292 0.00306 1.87822 A36 2.12557 -0.00001 0.00000 0.00619 0.00611 2.13168 A37 2.28242 0.00000 0.00000 -0.00915 -0.00923 2.27319 A38 1.70859 0.00001 0.00000 0.04504 0.04550 1.75409 A39 1.86945 0.00000 0.00000 0.03574 0.03410 1.90356 A40 1.56619 0.00000 0.00000 0.01157 0.01302 1.57921 A41 1.87618 0.00000 0.00000 -0.00952 -0.00993 1.86625 A42 2.09489 0.00000 0.00000 -0.01887 -0.02073 2.07415 A43 2.21096 0.00000 0.00000 -0.01469 -0.01702 2.19394 A44 1.70769 0.00000 0.00000 -0.03597 -0.03533 1.67236 A45 1.87054 -0.00001 0.00000 -0.03705 -0.03865 1.83189 A46 1.56677 0.00001 0.00000 -0.00961 -0.00851 1.55826 A47 1.87619 -0.00001 0.00000 0.00867 0.00851 1.88471 A48 2.09457 0.00001 0.00000 0.01960 0.01828 2.11286 A49 2.21082 0.00000 0.00000 0.01068 0.00842 2.21925 D1 -2.96678 -0.00001 0.00000 0.03597 0.03707 -2.92971 D2 0.61842 0.00000 0.00000 -0.03944 -0.03952 0.57890 D3 -1.13130 -0.00001 0.00000 0.00340 0.00438 -1.12692 D4 -0.07899 0.00000 0.00000 0.06397 0.06458 -0.01441 D5 -2.77698 0.00000 0.00000 -0.01145 -0.01201 -2.78899 D6 1.75650 0.00000 0.00000 0.03139 0.03189 1.78838 D7 0.00014 0.00001 0.00000 0.07462 0.07461 0.07475 D8 2.88883 0.00001 0.00000 0.05338 0.05291 2.94174 D9 -2.88848 0.00000 0.00000 0.04643 0.04691 -2.84158 D10 0.00020 0.00000 0.00000 0.02518 0.02521 0.02542 D11 -0.58703 0.00000 0.00000 -0.03304 -0.03275 -0.61978 D12 -2.77175 0.00000 0.00000 -0.04773 -0.04762 -2.81937 D13 1.51102 0.00000 0.00000 -0.04811 -0.04805 1.46297 D14 2.98824 0.00000 0.00000 -0.11328 -0.11280 2.87544 D15 0.80351 -0.00001 0.00000 -0.12798 -0.12767 0.67584 D16 -1.19690 -0.00001 0.00000 -0.12835 -0.12810 -1.32501 D17 1.20916 0.00001 0.00000 -0.07721 -0.07719 1.13197 D18 -0.97556 0.00000 0.00000 -0.09191 -0.09206 -1.06763 D19 -2.97598 0.00000 0.00000 -0.09229 -0.09249 -3.06847 D20 -0.95761 0.00002 0.00000 -0.04976 -0.04976 -1.00737 D21 0.98173 0.00001 0.00000 -0.06412 -0.06233 0.91940 D22 -3.05700 0.00000 0.00000 -0.06536 -0.06490 -3.12190 D23 1.15982 0.00002 0.00000 -0.03905 -0.03934 1.12048 D24 3.09916 0.00001 0.00000 -0.05341 -0.05191 3.04725 D25 -0.93958 0.00001 0.00000 -0.05466 -0.05448 -0.99405 D26 -3.06721 0.00000 0.00000 -0.05207 -0.05195 -3.11916 D27 -1.12788 -0.00001 0.00000 -0.06643 -0.06452 -1.19240 D28 1.11658 -0.00002 0.00000 -0.06768 -0.06709 1.04949 D29 2.96643 -0.00001 0.00000 0.01452 0.01370 2.98012 D30 0.07855 0.00000 0.00000 0.03552 0.03513 0.11368 D31 -0.61721 0.00000 0.00000 -0.03312 -0.03312 -0.65034 D32 2.77810 0.00000 0.00000 -0.01213 -0.01169 2.76641 D33 1.13128 0.00000 0.00000 0.00741 0.00647 1.13775 D34 -1.75659 0.00000 0.00000 0.02840 0.02790 -1.72869 D35 2.76734 0.00000 0.00000 -0.04267 -0.04275 2.72459 D36 -1.51552 -0.00001 0.00000 -0.04520 -0.04519 -1.56071 D37 0.58262 0.00000 0.00000 -0.03940 -0.03960 0.54302 D38 -0.80608 0.00000 0.00000 -0.09580 -0.09605 -0.90213 D39 1.19424 -0.00001 0.00000 -0.09832 -0.09849 1.09575 D40 -2.99080 0.00000 0.00000 -0.09253 -0.09291 -3.08370 D41 0.97220 0.00000 0.00000 -0.08349 -0.08348 0.88872 D42 2.97253 0.00000 0.00000 -0.08601 -0.08592 2.88661 D43 -1.21251 0.00000 0.00000 -0.08022 -0.08034 -1.29285 D44 0.95498 0.00001 0.00000 -0.05058 -0.05056 0.90442 D45 -0.98440 0.00000 0.00000 -0.06714 -0.06895 -1.05335 D46 3.05467 0.00000 0.00000 -0.06445 -0.06488 2.98980 D47 -1.16285 0.00001 0.00000 -0.03488 -0.03458 -1.19743 D48 -3.10223 0.00001 0.00000 -0.05144 -0.05298 3.12798 D49 0.93685 0.00001 0.00000 -0.04874 -0.04891 0.88794 D50 3.06522 0.00000 0.00000 -0.04577 -0.04587 3.01935 D51 1.12584 -0.00001 0.00000 -0.06232 -0.06426 1.06158 D52 -1.11827 -0.00001 0.00000 -0.05963 -0.06019 -1.17846 D53 0.00290 -0.00001 0.00000 0.05917 0.05913 0.06203 D54 2.18149 -0.00001 0.00000 0.06742 0.06750 2.24899 D55 -2.07166 -0.00001 0.00000 0.07012 0.07021 -2.00144 D56 -2.17533 -0.00001 0.00000 0.06048 0.06040 -2.11493 D57 0.00326 -0.00001 0.00000 0.06873 0.06877 0.07203 D58 2.03330 -0.00001 0.00000 0.07144 0.07148 2.10478 D59 2.07791 -0.00001 0.00000 0.06194 0.06178 2.13969 D60 -2.02668 -0.00001 0.00000 0.07019 0.07015 -1.95653 D61 0.00336 -0.00001 0.00000 0.07290 0.07286 0.07622 D62 0.15989 0.00000 0.00000 -0.01288 -0.01317 0.14673 D63 -2.98943 0.00000 0.00000 -0.00283 -0.00338 -2.99281 D64 1.83745 0.00000 0.00000 -0.02099 -0.02194 1.81550 D65 -0.09728 0.00000 0.00000 0.03081 0.03111 -0.06617 D66 -2.79999 0.00001 0.00000 -0.04987 -0.05021 -2.85020 D67 -1.29547 -0.00001 0.00000 -0.03216 -0.03295 -1.32843 D68 3.05298 0.00000 0.00000 0.01964 0.02010 3.07308 D69 0.35027 0.00000 0.00000 -0.06105 -0.06122 0.28906 D70 -0.15940 0.00000 0.00000 -0.00866 -0.00833 -0.16773 D71 2.98994 0.00000 0.00000 -0.00346 -0.00294 2.98700 D72 -1.83798 0.00000 0.00000 -0.02520 -0.02429 -1.86228 D73 0.09592 0.00001 0.00000 0.02849 0.02814 0.12406 D74 2.79955 0.00000 0.00000 -0.06186 -0.06152 2.73803 D75 1.29492 0.00000 0.00000 -0.03093 -0.03017 1.26475 D76 -3.05436 0.00001 0.00000 0.02276 0.02227 -3.03210 D77 -0.35074 0.00000 0.00000 -0.06759 -0.06740 -0.41814 D78 0.00139 0.00001 0.00000 0.07792 0.07782 0.07921 D79 1.82198 0.00000 0.00000 0.02604 0.02641 1.84838 D80 -1.79621 0.00001 0.00000 0.11652 0.11734 -1.67888 D81 -1.81976 0.00000 0.00000 0.01675 0.01637 -1.80339 D82 0.00082 -0.00001 0.00000 -0.03513 -0.03504 -0.03422 D83 2.66582 0.00000 0.00000 0.05535 0.05589 2.72171 D84 1.79738 0.00000 0.00000 0.11608 0.11497 1.91235 D85 -2.66522 0.00000 0.00000 0.06421 0.06356 -2.60166 D86 -0.00023 0.00000 0.00000 0.15469 0.15449 0.15426 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.284729 0.001800 NO RMS Displacement 0.060298 0.001200 NO Predicted change in Energy=-1.445552D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227807 -1.799201 -0.803879 2 6 0 -2.329121 -2.653965 0.280642 3 6 0 -0.236492 -0.902273 0.212527 4 6 0 -1.180756 -0.867773 -0.817993 5 1 0 -2.802881 -1.984546 -1.707021 6 1 0 0.649812 -0.280083 0.108466 7 1 0 -2.996669 -3.510864 0.240210 8 6 0 -0.690237 -1.224128 1.626289 9 1 0 0.140893 -1.624968 2.216383 10 1 0 -0.956474 -0.272313 2.103107 11 6 0 -1.918105 -2.187686 1.657711 12 1 0 -1.747883 -3.043933 2.318203 13 1 0 -2.777456 -1.649827 2.080853 14 1 0 -0.964876 -0.317088 -1.729615 15 6 0 -0.618434 -4.289130 -1.421849 16 8 0 0.116348 -3.494973 -2.321508 17 6 0 1.012690 -2.700548 -1.605146 18 6 0 0.676814 -2.833039 -0.159543 19 6 0 -0.297715 -3.824868 -0.058459 20 1 0 1.442685 -2.622700 0.575831 21 1 0 -0.520990 -4.434953 0.805242 22 8 0 -1.343939 -5.161969 -1.809598 23 8 0 1.859258 -2.050366 -2.145565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384583 0.000000 3 C 2.408920 2.729865 0.000000 4 C 1.401454 2.390862 1.398140 0.000000 5 H 1.086613 2.150203 3.382652 2.160751 0.000000 6 H 3.379465 3.813004 1.087880 2.134171 4.257027 7 H 2.147337 1.086982 3.797906 3.376871 2.481714 8 C 2.932669 2.557565 1.519275 2.518355 4.019012 9 H 3.842275 3.302559 2.163364 3.395223 4.918150 10 H 3.521114 3.298152 2.118847 2.989598 4.567060 11 C 2.511227 1.510851 2.562941 2.900856 3.485042 12 H 3.395155 2.154430 3.362273 3.859149 4.293920 13 H 2.940426 2.109517 3.241293 3.400642 3.802719 14 H 2.156071 3.370948 2.155203 1.086698 2.481771 15 C 3.028484 2.915251 3.779930 3.519451 3.188140 16 O 3.267094 3.668622 3.642516 3.293207 3.343782 17 C 3.457640 3.837455 2.845731 2.964773 3.883506 18 C 3.149732 3.043267 2.168046 2.783235 3.901655 19 C 2.895553 2.369095 2.935770 3.178217 3.518579 20 H 4.006776 3.783468 2.431356 3.450356 4.862456 21 H 3.528411 2.591613 3.593338 3.974287 4.186047 22 O 3.619517 3.410245 4.843598 4.410219 3.497864 23 O 4.308980 4.877840 3.357214 3.521741 4.683182 6 7 8 9 10 6 H 0.000000 7 H 4.873615 0.000000 8 C 2.233996 3.531289 0.000000 9 H 2.551671 4.160067 1.095290 0.000000 10 H 2.561016 4.256876 1.097356 1.745486 0.000000 11 C 3.554336 2.218876 1.561118 2.206408 2.189010 12 H 4.274429 2.468916 2.215637 2.364593 2.890410 13 H 4.184815 2.626686 2.178149 2.921600 2.283423 14 H 2.446861 4.267153 3.487153 4.301647 3.832992 15 C 4.474682 3.004020 4.323256 4.572862 5.354849 16 O 4.065080 4.031565 4.625193 4.908154 5.577965 17 C 2.987774 4.487416 3.939790 4.064601 4.850265 18 C 2.567128 3.756824 2.765252 2.718763 3.787418 19 C 3.673033 2.733523 3.123507 3.194815 4.210341 20 H 2.516929 4.539750 2.758409 2.319815 3.689559 21 H 4.372553 2.702256 3.318457 3.213320 4.381971 22 O 5.611313 3.107954 5.266805 5.560902 6.274403 23 O 3.110839 5.604016 4.627037 4.707476 5.398243 11 12 13 14 15 11 C 0.000000 12 H 1.094707 0.000000 13 H 1.098556 1.749253 0.000000 14 H 3.985192 4.943036 4.425077 0.000000 15 C 3.948279 4.100507 4.888376 3.998983 0.000000 16 O 4.656413 5.020529 5.582065 3.408568 1.407117 17 C 4.415747 4.809505 5.390344 3.099539 2.284242 18 C 3.233033 3.473163 4.283848 3.389732 2.321914 19 C 2.872502 2.891603 3.931485 3.942383 1.475545 20 H 3.557331 3.659647 4.584884 4.053058 3.319025 21 H 2.780080 2.393586 3.804701 4.855857 2.233986 22 O 4.604157 4.657037 5.433758 4.860346 1.199398 23 O 5.362111 5.824419 6.286665 3.339611 3.416839 16 17 18 19 20 16 O 0.000000 17 C 1.395606 0.000000 18 C 2.329457 1.490011 0.000000 19 C 2.324149 2.318081 1.394148 0.000000 20 H 3.303726 2.224324 1.082393 2.208285 0.000000 21 H 3.326609 3.342201 2.220737 1.080757 2.681960 22 O 2.274503 3.413810 3.497147 2.439039 4.461326 23 O 2.270591 1.196439 2.440293 3.486746 2.811956 21 22 23 21 H 0.000000 22 O 2.836051 0.000000 23 O 4.478738 4.478328 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 0.939487 -0.617651 1.502307 2 6 0 1.360037 -1.338467 0.397485 3 6 0 1.267940 1.382761 0.201013 4 6 0 0.935903 0.781303 1.418714 5 1 0 0.428664 -1.114655 2.322537 6 1 0 1.112799 2.455404 0.106929 7 1 0 1.193215 -2.411502 0.349581 8 6 0 2.356758 0.765910 -0.660479 9 1 0 2.227044 1.052108 -1.709729 10 1 0 3.307474 1.216620 -0.348726 11 6 0 2.436783 -0.785555 -0.506715 12 1 0 2.421710 -1.292903 -1.476640 13 1 0 3.400891 -1.045048 -0.048474 14 1 0 0.440307 1.363594 2.190876 15 6 0 -1.482454 -1.174314 -0.228601 16 8 0 -2.075497 -0.051795 0.378216 17 6 0 -1.538689 1.108739 -0.180993 18 6 0 -0.382906 0.706717 -1.031098 19 6 0 -0.377065 -0.686705 -1.075706 20 1 0 -0.068332 1.365620 -1.830138 21 1 0 0.056288 -1.313416 -1.842174 22 8 0 -1.889850 -2.283210 -0.021396 23 8 0 -1.986505 2.193474 0.051979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252593 0.8454359 0.6465118 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2741986860 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= 8.41D-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= 0.999912 0.009333 -0.000391 -0.009462 Ang= 1.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682726187 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759594 0.001300528 0.000506055 2 6 0.001521438 -0.005632685 0.001572411 3 6 -0.001819789 -0.000414433 -0.001557315 4 6 0.001429440 0.001155708 -0.000783133 5 1 0.000061729 0.000044821 0.000006442 6 1 0.000092307 -0.000087056 0.001564988 7 1 -0.001418713 0.000895510 -0.001201704 8 6 0.000297867 0.000119851 0.000023770 9 1 0.000379346 -0.000113899 -0.000260149 10 1 -0.000893119 -0.000289835 0.000108293 11 6 0.000921009 0.003297115 -0.000437156 12 1 0.000968572 0.000447734 0.000113250 13 1 -0.000450926 -0.000654516 0.000274660 14 1 0.000328036 -0.000029606 -0.000015254 15 6 0.002596882 0.002555151 0.002288151 16 8 0.000414629 0.000621916 0.001645118 17 6 -0.006467315 -0.004582957 0.004433532 18 6 0.002057561 -0.001382143 -0.002154885 19 6 -0.002391675 0.001547649 -0.001293046 20 1 -0.000103212 0.000424955 0.000514209 21 1 0.000092014 -0.000768001 -0.000405470 22 8 -0.002789747 -0.003205892 -0.001115610 23 8 0.005933260 0.004750084 -0.003827158 ------------------------------------------------------------------- Cartesian Forces: Max 0.006467315 RMS 0.002044931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008508920 RMS 0.000886790 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 24 28 29 32 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03037 0.00066 0.00203 0.00674 0.00931 Eigenvalues --- 0.01261 0.01334 0.01480 0.01695 0.02222 Eigenvalues --- 0.02420 0.02510 0.02738 0.03061 0.03151 Eigenvalues --- 0.03674 0.03701 0.03836 0.03932 0.04100 Eigenvalues --- 0.04238 0.04301 0.04915 0.04959 0.05776 Eigenvalues --- 0.05956 0.06024 0.06222 0.07164 0.07565 Eigenvalues --- 0.08639 0.09595 0.10333 0.12108 0.12213 Eigenvalues --- 0.12588 0.13104 0.16793 0.17173 0.20111 Eigenvalues --- 0.22004 0.22111 0.22397 0.24211 0.24776 Eigenvalues --- 0.26494 0.26768 0.38436 0.38776 0.38964 Eigenvalues --- 0.39179 0.39221 0.39251 0.39360 0.39445 Eigenvalues --- 0.39516 0.39632 0.45160 0.49086 0.50732 Eigenvalues --- 0.61105 0.63930 0.66930 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 -0.58534 -0.54345 0.16208 -0.15302 -0.13883 D66 D5 D31 D85 D37 1 0.13621 0.13179 -0.12774 0.12562 0.11952 RFO step: Lambda0=2.645220992D-06 Lambda=-1.07580486D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03524614 RMS(Int)= 0.00071287 Iteration 2 RMS(Cart)= 0.00084825 RMS(Int)= 0.00031266 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00031266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61648 0.00142 0.00000 0.01099 0.01086 2.62735 R2 2.64836 0.00104 0.00000 0.00301 0.00274 2.65110 R3 2.05340 -0.00004 0.00000 0.00013 0.00013 2.05354 R4 2.05410 0.00021 0.00000 0.00075 0.00075 2.05485 R5 2.85510 0.00091 0.00000 0.00655 0.00681 2.86191 R6 4.47694 -0.00103 0.00000 -0.14372 -0.14384 4.33310 R7 2.64210 -0.00056 0.00000 -0.01024 -0.01038 2.63172 R8 2.05580 -0.00013 0.00000 -0.00050 -0.00050 2.05530 R9 2.87101 -0.00056 0.00000 -0.00669 -0.00657 2.86444 R10 4.09701 0.00065 0.00000 0.14365 0.14365 4.24066 R11 2.05356 0.00007 0.00000 -0.00011 -0.00011 2.05346 R12 2.06980 0.00018 0.00000 -0.00010 -0.00010 2.06970 R13 2.07370 0.00002 0.00000 0.00088 0.00088 2.07458 R14 2.95009 -0.00121 0.00000 -0.00550 -0.00501 2.94508 R15 2.06870 -0.00014 0.00000 0.00053 0.00053 2.06923 R16 2.07597 0.00014 0.00000 -0.00068 -0.00068 2.07529 R17 2.65906 0.00005 0.00000 -0.00881 -0.00900 2.65006 R18 2.78838 -0.00174 0.00000 0.00350 0.00353 2.79191 R19 2.26653 0.00438 0.00000 0.00466 0.00466 2.27120 R20 2.63731 -0.00057 0.00000 0.00491 0.00475 2.64207 R21 2.81571 -0.00161 0.00000 -0.01599 -0.01589 2.79982 R22 2.26094 0.00851 0.00000 0.01044 0.01044 2.27139 R23 2.63456 0.00085 0.00000 0.00026 0.00027 2.63483 R24 2.04543 0.00036 0.00000 -0.00083 -0.00083 2.04460 R25 2.04233 0.00009 0.00000 0.00133 0.00133 2.04367 A1 2.06332 0.00029 0.00000 0.00516 0.00513 2.06846 A2 2.10250 -0.00017 0.00000 -0.00519 -0.00525 2.09725 A3 2.09485 -0.00018 0.00000 -0.00401 -0.00416 2.09069 A4 2.09725 -0.00024 0.00000 -0.01744 -0.01817 2.07908 A5 2.09843 -0.00116 0.00000 -0.01214 -0.01280 2.08563 A6 1.70143 0.00007 0.00000 0.02161 0.02197 1.72339 A7 2.03115 0.00124 0.00000 0.00863 0.00804 2.03919 A8 1.70282 0.00026 0.00000 0.01686 0.01696 1.71979 A9 1.62054 0.00014 0.00000 0.02084 0.02065 1.64119 A10 2.05512 0.00027 0.00000 0.01814 0.01791 2.07303 A11 2.08219 0.00038 0.00000 0.00749 0.00699 2.08918 A12 1.75177 0.00016 0.00000 -0.02030 -0.02000 1.73177 A13 2.04148 -0.00079 0.00000 -0.00889 -0.00884 2.03264 A14 1.72108 0.00017 0.00000 0.00219 0.00227 1.72335 A15 1.66779 -0.00008 0.00000 -0.01722 -0.01751 1.65028 A16 2.07232 -0.00050 0.00000 -0.00400 -0.00403 2.06828 A17 2.08709 0.00049 0.00000 0.00356 0.00347 2.09056 A18 2.09054 0.00006 0.00000 0.00390 0.00388 2.09442 A19 1.93076 -0.00021 0.00000 -0.00335 -0.00332 1.92744 A20 1.86821 0.00015 0.00000 0.00185 0.00187 1.87008 A21 1.96535 0.00036 0.00000 0.00292 0.00285 1.96819 A22 1.84153 0.00027 0.00000 0.00269 0.00269 1.84421 A23 1.93918 -0.00011 0.00000 0.00076 0.00090 1.94008 A24 1.91324 -0.00046 0.00000 -0.00493 -0.00503 1.90821 A25 1.96721 0.00038 0.00000 0.00059 0.00068 1.96788 A26 1.92926 0.00014 0.00000 0.00180 0.00172 1.93097 A27 1.86436 -0.00007 0.00000 0.00129 0.00124 1.86560 A28 1.95262 -0.00066 0.00000 -0.01152 -0.01142 1.94120 A29 1.89740 0.00020 0.00000 0.00997 0.00981 1.90720 A30 1.84647 0.00002 0.00000 -0.00138 -0.00134 1.84513 A31 1.87516 -0.00079 0.00000 -0.00072 -0.00071 1.87445 A32 2.11752 0.00076 0.00000 0.00637 0.00636 2.12388 A33 2.29050 0.00002 0.00000 -0.00564 -0.00565 2.28485 A34 1.90547 0.00098 0.00000 0.00170 0.00153 1.90700 A35 1.87822 -0.00065 0.00000 -0.00199 -0.00188 1.87635 A36 2.13168 0.00037 0.00000 -0.00428 -0.00434 2.12734 A37 2.27319 0.00028 0.00000 0.00631 0.00625 2.27944 A38 1.75409 -0.00037 0.00000 -0.02956 -0.02945 1.72464 A39 1.90356 -0.00013 0.00000 -0.02719 -0.02770 1.87586 A40 1.57921 0.00010 0.00000 -0.01144 -0.01077 1.56844 A41 1.86625 0.00022 0.00000 0.00744 0.00708 1.87333 A42 2.07415 0.00014 0.00000 0.01695 0.01599 2.09014 A43 2.19394 -0.00015 0.00000 0.01428 0.01302 2.20696 A44 1.67236 0.00005 0.00000 0.02041 0.02062 1.69298 A45 1.83189 0.00020 0.00000 0.03202 0.03145 1.86335 A46 1.55826 -0.00008 0.00000 0.00861 0.00901 1.56727 A47 1.88471 0.00025 0.00000 -0.00571 -0.00590 1.87881 A48 2.11286 -0.00037 0.00000 -0.01390 -0.01457 2.09828 A49 2.21925 0.00004 0.00000 -0.00407 -0.00532 2.21393 D1 -2.92971 -0.00005 0.00000 -0.03065 -0.02989 -2.95960 D2 0.57890 0.00020 0.00000 0.03326 0.03321 0.61210 D3 -1.12692 0.00024 0.00000 -0.00179 -0.00135 -1.12827 D4 -0.01441 -0.00032 0.00000 -0.05116 -0.05067 -0.06508 D5 -2.78899 -0.00007 0.00000 0.01275 0.01242 -2.77656 D6 1.78838 -0.00003 0.00000 -0.02230 -0.02214 1.76625 D7 0.07475 -0.00056 0.00000 -0.05355 -0.05355 0.02120 D8 2.94174 -0.00038 0.00000 -0.03896 -0.03920 2.90254 D9 -2.84158 -0.00029 0.00000 -0.03296 -0.03269 -2.87427 D10 0.02542 -0.00011 0.00000 -0.01837 -0.01834 0.00707 D11 -0.61978 -0.00008 0.00000 0.00864 0.00883 -0.61095 D12 -2.81937 0.00039 0.00000 0.02207 0.02211 -2.79727 D13 1.46297 0.00034 0.00000 0.02209 0.02213 1.48510 D14 2.87544 0.00044 0.00000 0.07532 0.07572 2.95116 D15 0.67584 0.00091 0.00000 0.08876 0.08900 0.76484 D16 -1.32501 0.00086 0.00000 0.08877 0.08903 -1.23598 D17 1.13197 -0.00009 0.00000 0.04451 0.04454 1.17651 D18 -1.06763 0.00038 0.00000 0.05794 0.05781 -1.00981 D19 -3.06847 0.00033 0.00000 0.05796 0.05784 -3.01063 D20 -1.00737 -0.00049 0.00000 0.02222 0.02220 -0.98517 D21 0.91940 -0.00017 0.00000 0.02945 0.03020 0.94959 D22 -3.12190 -0.00011 0.00000 0.03430 0.03457 -3.08734 D23 1.12048 -0.00066 0.00000 0.01331 0.01317 1.13365 D24 3.04725 -0.00034 0.00000 0.02053 0.02117 3.06841 D25 -0.99405 -0.00028 0.00000 0.02538 0.02554 -0.96852 D26 -3.11916 0.00066 0.00000 0.02780 0.02771 -3.09145 D27 -1.19240 0.00098 0.00000 0.03503 0.03570 -1.15669 D28 1.04949 0.00104 0.00000 0.03987 0.04008 1.08956 D29 2.98012 0.00054 0.00000 -0.00650 -0.00703 2.97310 D30 0.11368 0.00029 0.00000 -0.02107 -0.02134 0.09235 D31 -0.65034 0.00002 0.00000 0.02755 0.02751 -0.62283 D32 2.76641 -0.00023 0.00000 0.01299 0.01319 2.77960 D33 1.13775 0.00015 0.00000 -0.00306 -0.00347 1.13428 D34 -1.72869 -0.00011 0.00000 -0.01762 -0.01778 -1.74647 D35 2.72459 0.00034 0.00000 0.01579 0.01580 2.74039 D36 -1.56071 0.00064 0.00000 0.01830 0.01832 -1.54239 D37 0.54302 0.00039 0.00000 0.01518 0.01504 0.55805 D38 -0.90213 0.00012 0.00000 0.05696 0.05678 -0.84535 D39 1.09575 0.00042 0.00000 0.05947 0.05930 1.15505 D40 -3.08370 0.00016 0.00000 0.05634 0.05602 -3.02768 D41 0.88872 0.00010 0.00000 0.04821 0.04823 0.93695 D42 2.88661 0.00040 0.00000 0.05071 0.05075 2.93736 D43 -1.29285 0.00015 0.00000 0.04759 0.04747 -1.24538 D44 0.90442 -0.00022 0.00000 0.02301 0.02302 0.92744 D45 -1.05335 -0.00025 0.00000 0.03728 0.03644 -1.01691 D46 2.98980 -0.00009 0.00000 0.03448 0.03422 3.02401 D47 -1.19743 -0.00060 0.00000 0.00895 0.00912 -1.18831 D48 3.12798 -0.00064 0.00000 0.02323 0.02254 -3.13267 D49 0.88794 -0.00048 0.00000 0.02043 0.02031 0.90825 D50 3.01935 0.00020 0.00000 0.02155 0.02164 3.04099 D51 1.06158 0.00016 0.00000 0.03582 0.03506 1.09664 D52 -1.17846 0.00032 0.00000 0.03303 0.03284 -1.14563 D53 0.06203 0.00024 0.00000 -0.02369 -0.02367 0.03836 D54 2.24899 0.00020 0.00000 -0.03001 -0.02988 2.21911 D55 -2.00144 -0.00004 0.00000 -0.03221 -0.03214 -2.03358 D56 -2.11493 0.00034 0.00000 -0.02207 -0.02214 -2.13707 D57 0.07203 0.00030 0.00000 -0.02838 -0.02835 0.04368 D58 2.10478 0.00006 0.00000 -0.03059 -0.03061 2.07417 D59 2.13969 0.00034 0.00000 -0.02282 -0.02290 2.11679 D60 -1.95653 0.00031 0.00000 -0.02914 -0.02911 -1.98564 D61 0.07622 0.00007 0.00000 -0.03134 -0.03137 0.04485 D62 0.14673 0.00017 0.00000 0.01311 0.01302 0.15974 D63 -2.99281 0.00005 0.00000 0.00670 0.00649 -2.98632 D64 1.81550 0.00006 0.00000 0.01097 0.01066 1.82616 D65 -0.06617 -0.00023 0.00000 -0.02979 -0.02961 -0.09579 D66 -2.85020 -0.00005 0.00000 0.03167 0.03145 -2.81876 D67 -1.32843 0.00019 0.00000 0.01828 0.01803 -1.31040 D68 3.07308 -0.00010 0.00000 -0.02248 -0.02224 3.05084 D69 0.28906 0.00008 0.00000 0.03898 0.03882 0.32787 D70 -0.16773 0.00000 0.00000 0.00709 0.00719 -0.16054 D71 2.98700 0.00001 0.00000 0.00405 0.00421 2.99120 D72 -1.86228 -0.00002 0.00000 0.01374 0.01397 -1.84830 D73 0.12406 -0.00025 0.00000 -0.02587 -0.02600 0.09806 D74 2.73803 0.00003 0.00000 0.03989 0.04005 2.77807 D75 1.26475 -0.00003 0.00000 0.01700 0.01719 1.28194 D76 -3.03210 -0.00025 0.00000 -0.02261 -0.02278 -3.05488 D77 -0.41814 0.00003 0.00000 0.04315 0.04326 -0.37487 D78 0.07921 -0.00032 0.00000 -0.04197 -0.04197 0.03724 D79 1.84838 -0.00010 0.00000 -0.00904 -0.00890 1.83949 D80 -1.67888 -0.00041 0.00000 -0.07797 -0.07765 -1.75652 D81 -1.80339 0.00005 0.00000 0.00010 -0.00001 -1.80341 D82 -0.03422 0.00027 0.00000 0.03303 0.03306 -0.00116 D83 2.72171 -0.00003 0.00000 -0.03590 -0.03569 2.68602 D84 1.91235 -0.00038 0.00000 -0.07229 -0.07274 1.83961 D85 -2.60166 -0.00016 0.00000 -0.03936 -0.03966 -2.64133 D86 0.15426 -0.00046 0.00000 -0.10830 -0.10841 0.04585 Item Value Threshold Converged? Maximum Force 0.008509 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.173887 0.001800 NO RMS Displacement 0.035240 0.001200 NO Predicted change in Energy=-6.287303D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222239 -1.804566 -0.794112 2 6 0 -2.291586 -2.678018 0.285377 3 6 0 -0.250224 -0.865077 0.206316 4 6 0 -1.181670 -0.864284 -0.829000 5 1 0 -2.807319 -1.995768 -1.689661 6 1 0 0.642480 -0.251643 0.107908 7 1 0 -2.982502 -3.516658 0.244008 8 6 0 -0.697586 -1.185009 1.618814 9 1 0 0.148283 -1.541411 2.216335 10 1 0 -1.009846 -0.239636 2.081387 11 6 0 -1.882446 -2.196488 1.661717 12 1 0 -1.655866 -3.044896 2.315834 13 1 0 -2.761075 -1.707096 2.102791 14 1 0 -0.970290 -0.327119 -1.749632 15 6 0 -0.640915 -4.272548 -1.446387 16 8 0 0.120012 -3.481425 -2.319144 17 6 0 1.027220 -2.718496 -1.577758 18 6 0 0.678168 -2.877367 -0.146649 19 6 0 -0.339573 -3.827323 -0.070260 20 1 0 1.418722 -2.666172 0.613355 21 1 0 -0.567565 -4.467314 0.771161 22 8 0 -1.379373 -5.129426 -1.852490 23 8 0 1.893855 -2.073453 -2.104622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390332 0.000000 3 C 2.402569 2.731330 0.000000 4 C 1.402901 2.400704 1.392649 0.000000 5 H 1.086685 2.152259 3.378154 2.159567 0.000000 6 H 3.381099 3.811501 1.087615 2.140245 4.263138 7 H 2.141717 1.087379 3.807577 3.380744 2.466347 8 C 2.920725 2.558900 1.515797 2.515750 4.006783 9 H 3.840757 3.312618 2.157872 3.391363 4.919230 10 H 3.491046 3.288498 2.117568 2.981621 4.531635 11 C 2.510012 1.514457 2.560272 2.910245 3.482444 12 H 3.395727 2.159050 3.343277 3.856152 4.297732 13 H 2.948202 2.113316 3.257297 3.435150 3.803704 14 H 2.159455 3.378433 2.152586 1.086642 2.482471 15 C 3.002829 2.875108 3.807220 3.505687 3.152176 16 O 3.259405 3.639341 3.655174 3.280904 3.342557 17 C 3.465308 3.806230 2.872272 2.979586 3.903659 18 C 3.159505 3.007628 2.244060 2.824376 3.912380 19 C 2.856561 2.292975 2.976471 3.172446 3.473733 20 H 3.997490 3.724795 2.488976 3.476956 4.859294 21 H 3.504034 2.531762 3.660036 3.989920 4.144958 22 O 3.589608 3.378167 4.868093 4.390678 3.447514 23 O 4.328045 4.857522 3.376046 3.542338 4.720092 6 7 8 9 10 6 H 0.000000 7 H 4.880506 0.000000 8 C 2.224812 3.542248 0.000000 9 H 2.520555 4.194459 1.095238 0.000000 10 H 2.573897 4.243372 1.097821 1.747596 0.000000 11 C 3.545701 2.227750 1.558468 2.204673 2.183305 12 H 4.237876 2.504992 2.205293 2.350600 2.888216 13 H 4.205007 2.603578 2.182841 2.916283 2.284885 14 H 2.461134 4.265765 3.486657 4.295882 3.832222 15 C 4.497845 2.985270 4.351042 4.636536 5.370817 16 O 4.073702 4.024498 4.631362 4.933054 5.581259 17 C 3.012450 4.475910 3.942666 4.068562 4.866593 18 C 2.638275 3.736550 2.806000 2.765728 3.843327 19 C 3.712365 2.679617 3.156417 3.269849 4.236786 20 H 2.586112 4.497834 2.771922 2.334234 3.733784 21 H 4.435763 2.648313 3.392484 3.340939 4.448097 22 O 5.632390 3.092951 5.298416 5.635860 6.286652 23 O 3.127334 5.601586 4.622648 4.690497 5.414521 11 12 13 14 15 11 C 0.000000 12 H 1.094990 0.000000 13 H 1.098199 1.748309 0.000000 14 H 3.995481 4.938050 4.466812 0.000000 15 C 3.938494 4.085530 4.865520 3.970750 0.000000 16 O 4.637689 4.982702 5.567981 3.385668 1.402352 17 C 4.385527 4.739783 5.377783 3.120621 2.283640 18 C 3.207885 3.396999 4.272927 3.433764 2.318583 19 C 2.835458 2.835183 3.883450 3.933131 1.477415 20 H 3.495336 3.534820 4.539708 4.094173 3.326421 21 H 2.771038 2.365097 3.768757 4.863928 2.227293 22 O 4.604874 4.668686 5.409777 4.820797 1.201866 23 O 5.334875 5.751926 6.285294 3.373282 3.419700 16 17 18 19 20 16 O 0.000000 17 C 1.398121 0.000000 18 C 2.322963 1.481604 0.000000 19 C 2.321281 2.317363 1.394291 0.000000 20 H 3.309205 2.226428 1.081956 2.215220 0.000000 21 H 3.315830 3.334535 2.218593 1.081461 2.685954 22 O 2.276364 3.417566 3.495016 2.439877 4.469602 23 O 2.274846 1.201966 2.440866 3.493263 2.822138 21 22 23 21 H 0.000000 22 O 2.825061 0.000000 23 O 4.478759 4.485150 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 0.929278 -0.658469 1.480326 2 6 0 1.312293 -1.357291 0.341042 3 6 0 1.310090 1.372678 0.254861 4 6 0 0.940475 0.743842 1.441209 5 1 0 0.416377 -1.171888 2.289163 6 1 0 1.169512 2.447518 0.166187 7 1 0 1.146773 -2.431147 0.298270 8 6 0 2.387047 0.758135 -0.616999 9 1 0 2.285291 1.103924 -1.651225 10 1 0 3.350443 1.150895 -0.266545 11 6 0 2.407073 -0.798479 -0.543699 12 1 0 2.360016 -1.243007 -1.543291 13 1 0 3.362965 -1.128978 -0.115819 14 1 0 0.441804 1.309585 2.223548 15 6 0 -1.501547 -1.151481 -0.212309 16 8 0 -2.069720 -0.013646 0.378539 17 6 0 -1.515663 1.132084 -0.200311 18 6 0 -0.384254 0.698128 -1.052804 19 6 0 -0.379371 -0.696143 -1.058563 20 1 0 -0.028448 1.345457 -1.843371 21 1 0 0.014722 -1.340129 -1.832857 22 8 0 -1.927082 -2.254465 0.004085 23 8 0 -1.947196 2.230579 0.027304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237872 0.8475059 0.6466539 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3019701352 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= 8.26D-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= 0.999962 -0.003476 0.000342 0.007943 Ang= -0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683342302 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124786 -0.000110134 0.000142671 2 6 0.000390575 -0.000179453 -0.000083288 3 6 -0.000147290 0.000181874 -0.000104266 4 6 0.000179044 -0.000010192 0.000040908 5 1 -0.000008550 0.000014981 0.000003298 6 1 0.000073863 -0.000131243 0.000012452 7 1 -0.000135945 0.000116021 0.000061668 8 6 -0.000133361 -0.000108850 0.000053863 9 1 0.000005839 0.000133875 0.000090924 10 1 -0.000070191 0.000005475 -0.000067048 11 6 0.000169267 0.000108816 -0.000110031 12 1 0.000100841 -0.000043919 -0.000061390 13 1 -0.000010587 -0.000063161 0.000063355 14 1 -0.000024209 0.000036209 0.000009910 15 6 -0.000025557 -0.000124064 -0.000177476 16 8 -0.000011058 -0.000027491 0.000179825 17 6 0.000221878 0.000273798 -0.000152632 18 6 0.000181987 -0.000564360 -0.000099190 19 6 -0.000382205 0.000422566 -0.000012819 20 1 -0.000176493 0.000214860 0.000090252 21 1 0.000119079 -0.000127174 -0.000071986 22 8 0.000076746 0.000233956 0.000045000 23 8 -0.000268886 -0.000252390 0.000146000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564360 RMS 0.000161532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394506 RMS 0.000060432 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 22 23 24 25 28 29 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03007 0.00086 0.00260 0.00679 0.00993 Eigenvalues --- 0.01297 0.01386 0.01491 0.01689 0.02196 Eigenvalues --- 0.02403 0.02509 0.02737 0.03046 0.03161 Eigenvalues --- 0.03690 0.03706 0.03837 0.03928 0.04114 Eigenvalues --- 0.04257 0.04310 0.04934 0.04944 0.05789 Eigenvalues --- 0.05950 0.06105 0.06216 0.07191 0.07556 Eigenvalues --- 0.08647 0.09596 0.10360 0.12072 0.12228 Eigenvalues --- 0.12597 0.13096 0.16825 0.17186 0.20286 Eigenvalues --- 0.21982 0.22100 0.22423 0.24381 0.24854 Eigenvalues --- 0.26568 0.26790 0.38436 0.38776 0.38965 Eigenvalues --- 0.39180 0.39221 0.39251 0.39361 0.39445 Eigenvalues --- 0.39516 0.39633 0.45188 0.49057 0.50733 Eigenvalues --- 0.61129 0.64020 0.67195 Eigenvectors required to have negative eigenvalues: R10 R6 D69 D83 D32 1 0.58318 0.54343 -0.15900 0.15798 0.13945 D66 D5 D31 D85 D37 1 -0.13481 -0.13122 0.12887 -0.12681 -0.11763 RFO step: Lambda0=1.577279572D-07 Lambda=-1.57553312D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03786141 RMS(Int)= 0.00061611 Iteration 2 RMS(Cart)= 0.00087578 RMS(Int)= 0.00017620 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00017620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62735 -0.00013 0.00000 0.00051 0.00047 2.62782 R2 2.65110 0.00007 0.00000 0.00145 0.00137 2.65247 R3 2.05354 0.00000 0.00000 -0.00006 -0.00006 2.05347 R4 2.05485 0.00000 0.00000 0.00017 0.00017 2.05502 R5 2.86191 -0.00006 0.00000 -0.00078 -0.00067 2.86124 R6 4.33310 -0.00023 0.00000 -0.05914 -0.05917 4.27392 R7 2.63172 -0.00011 0.00000 -0.00438 -0.00442 2.62731 R8 2.05530 -0.00002 0.00000 -0.00042 -0.00042 2.05488 R9 2.86444 0.00002 0.00000 -0.00209 -0.00198 2.86246 R10 4.24066 0.00006 0.00000 0.06096 0.06088 4.30154 R11 2.05346 0.00001 0.00000 0.00011 0.00011 2.05356 R12 2.06970 0.00000 0.00000 -0.00026 -0.00026 2.06944 R13 2.07458 0.00000 0.00000 0.00058 0.00058 2.07516 R14 2.94508 -0.00017 0.00000 -0.00182 -0.00154 2.94354 R15 2.06923 0.00001 0.00000 0.00039 0.00039 2.06962 R16 2.07529 0.00001 0.00000 -0.00040 -0.00040 2.07490 R17 2.65006 -0.00014 0.00000 -0.00725 -0.00725 2.64281 R18 2.79191 -0.00001 0.00000 0.00586 0.00585 2.79776 R19 2.27120 -0.00023 0.00000 -0.00214 -0.00214 2.26905 R20 2.64207 -0.00009 0.00000 0.00578 0.00580 2.64786 R21 2.79982 -0.00006 0.00000 -0.00344 -0.00344 2.79639 R22 2.27139 -0.00039 0.00000 -0.00422 -0.00422 2.26717 R23 2.63483 -0.00012 0.00000 -0.00214 -0.00235 2.63248 R24 2.04460 -0.00001 0.00000 -0.00100 -0.00100 2.04360 R25 2.04367 0.00000 0.00000 0.00042 0.00042 2.04409 A1 2.06846 0.00000 0.00000 -0.00100 -0.00110 2.06736 A2 2.09725 0.00000 0.00000 -0.00072 -0.00069 2.09656 A3 2.09069 0.00000 0.00000 -0.00023 -0.00022 2.09047 A4 2.07908 -0.00001 0.00000 -0.00293 -0.00301 2.07607 A5 2.08563 -0.00002 0.00000 0.00437 0.00418 2.08981 A6 1.72339 0.00002 0.00000 0.00466 0.00471 1.72810 A7 2.03919 0.00001 0.00000 -0.00695 -0.00675 2.03244 A8 1.71979 0.00002 0.00000 0.00203 0.00220 1.72199 A9 1.64119 0.00002 0.00000 0.00645 0.00615 1.64735 A10 2.07303 0.00003 0.00000 0.00556 0.00545 2.07848 A11 2.08918 0.00001 0.00000 -0.00253 -0.00270 2.08648 A12 1.73177 -0.00003 0.00000 -0.00560 -0.00557 1.72621 A13 2.03264 -0.00002 0.00000 0.00395 0.00413 2.03677 A14 1.72335 0.00000 0.00000 -0.00441 -0.00422 1.71913 A15 1.65028 0.00000 0.00000 -0.00587 -0.00616 1.64412 A16 2.06828 -0.00002 0.00000 0.00062 0.00052 2.06880 A17 2.09056 0.00000 0.00000 -0.00041 -0.00042 2.09014 A18 2.09442 0.00003 0.00000 0.00265 0.00267 2.09708 A19 1.92744 0.00001 0.00000 0.00335 0.00350 1.93094 A20 1.87008 0.00000 0.00000 -0.00456 -0.00443 1.86565 A21 1.96819 -0.00003 0.00000 0.00050 0.00004 1.96823 A22 1.84421 -0.00002 0.00000 -0.00063 -0.00070 1.84351 A23 1.94008 0.00001 0.00000 0.00138 0.00150 1.94158 A24 1.90821 0.00003 0.00000 -0.00041 -0.00026 1.90795 A25 1.96788 0.00006 0.00000 0.00094 0.00047 1.96836 A26 1.93097 -0.00001 0.00000 -0.00143 -0.00127 1.92970 A27 1.86560 -0.00003 0.00000 0.00117 0.00130 1.86690 A28 1.94120 -0.00002 0.00000 0.00026 0.00039 1.94159 A29 1.90720 -0.00002 0.00000 -0.00037 -0.00022 1.90699 A30 1.84513 0.00002 0.00000 -0.00062 -0.00070 1.84444 A31 1.87445 -0.00004 0.00000 0.00116 0.00109 1.87554 A32 2.12388 -0.00001 0.00000 0.00211 0.00214 2.12601 A33 2.28485 0.00004 0.00000 -0.00330 -0.00328 2.28157 A34 1.90700 0.00006 0.00000 0.00104 0.00106 1.90806 A35 1.87635 -0.00003 0.00000 -0.00202 -0.00207 1.87428 A36 2.12734 -0.00002 0.00000 -0.00272 -0.00270 2.12464 A37 2.27944 0.00005 0.00000 0.00479 0.00481 2.28425 A38 1.72464 -0.00003 0.00000 -0.02122 -0.02094 1.70370 A39 1.87586 -0.00002 0.00000 -0.00661 -0.00724 1.86862 A40 1.56844 -0.00004 0.00000 -0.00743 -0.00708 1.56136 A41 1.87333 0.00001 0.00000 0.00340 0.00344 1.87677 A42 2.09014 0.00002 0.00000 0.00705 0.00671 2.09686 A43 2.20696 0.00002 0.00000 0.00678 0.00644 2.21341 A44 1.69298 0.00001 0.00000 0.02074 0.02101 1.71398 A45 1.86335 0.00003 0.00000 0.00838 0.00774 1.87109 A46 1.56727 0.00000 0.00000 -0.00268 -0.00238 1.56489 A47 1.87881 0.00000 0.00000 -0.00274 -0.00267 1.87614 A48 2.09828 0.00001 0.00000 -0.00420 -0.00435 2.09393 A49 2.21393 -0.00003 0.00000 -0.00424 -0.00446 2.20947 D1 -2.95960 -0.00004 0.00000 -0.00963 -0.00956 -2.96916 D2 0.61210 0.00003 0.00000 0.00625 0.00620 0.61831 D3 -1.12827 0.00000 0.00000 -0.00525 -0.00499 -1.13326 D4 -0.06508 -0.00005 0.00000 -0.01848 -0.01850 -0.08358 D5 -2.77656 0.00002 0.00000 -0.00261 -0.00273 -2.77929 D6 1.76625 -0.00001 0.00000 -0.01410 -0.01392 1.75233 D7 0.02120 -0.00006 0.00000 -0.02808 -0.02808 -0.00688 D8 2.90254 -0.00002 0.00000 -0.01553 -0.01562 2.88692 D9 -2.87427 -0.00005 0.00000 -0.01919 -0.01911 -2.89338 D10 0.00707 -0.00001 0.00000 -0.00664 -0.00665 0.00042 D11 -0.61095 0.00002 0.00000 0.03709 0.03710 -0.57385 D12 -2.79727 0.00001 0.00000 0.03715 0.03722 -2.76004 D13 1.48510 0.00001 0.00000 0.03796 0.03797 1.52307 D14 2.95116 0.00009 0.00000 0.05172 0.05167 3.00283 D15 0.76484 0.00007 0.00000 0.05178 0.05179 0.81663 D16 -1.23598 0.00008 0.00000 0.05259 0.05254 -1.18344 D17 1.17651 0.00005 0.00000 0.04722 0.04714 1.22365 D18 -1.00981 0.00004 0.00000 0.04728 0.04727 -0.96255 D19 -3.01063 0.00004 0.00000 0.04810 0.04801 -2.96262 D20 -0.98517 0.00004 0.00000 0.04116 0.04115 -0.94402 D21 0.94959 0.00005 0.00000 0.04795 0.04825 0.99784 D22 -3.08734 0.00003 0.00000 0.04437 0.04439 -3.04295 D23 1.13365 0.00003 0.00000 0.03990 0.03988 1.17353 D24 3.06841 0.00004 0.00000 0.04669 0.04698 3.11539 D25 -0.96852 0.00002 0.00000 0.04311 0.04312 -0.92540 D26 -3.09145 0.00005 0.00000 0.03445 0.03462 -3.05683 D27 -1.15669 0.00006 0.00000 0.04123 0.04171 -1.11498 D28 1.08956 0.00004 0.00000 0.03765 0.03785 1.12742 D29 2.97310 0.00000 0.00000 -0.01050 -0.01060 2.96250 D30 0.09235 -0.00004 0.00000 -0.02261 -0.02264 0.06971 D31 -0.62283 0.00002 0.00000 0.00744 0.00749 -0.61534 D32 2.77960 -0.00002 0.00000 -0.00467 -0.00455 2.77506 D33 1.13428 0.00000 0.00000 -0.00361 -0.00388 1.13039 D34 -1.74647 -0.00004 0.00000 -0.01572 -0.01592 -1.76239 D35 2.74039 0.00005 0.00000 0.04096 0.04088 2.78126 D36 -1.54239 0.00003 0.00000 0.03940 0.03938 -1.50301 D37 0.55805 0.00005 0.00000 0.03616 0.03614 0.59420 D38 -0.84535 0.00008 0.00000 0.05896 0.05893 -0.78642 D39 1.15505 0.00006 0.00000 0.05740 0.05744 1.21250 D40 -3.02768 0.00008 0.00000 0.05416 0.05420 -2.97348 D41 0.93695 0.00008 0.00000 0.05162 0.05166 0.98861 D42 2.93736 0.00007 0.00000 0.05006 0.05017 2.98752 D43 -1.24538 0.00008 0.00000 0.04682 0.04693 -1.19846 D44 0.92744 0.00002 0.00000 0.04104 0.04099 0.96844 D45 -1.01691 0.00002 0.00000 0.04772 0.04742 -0.96949 D46 3.02401 0.00003 0.00000 0.04502 0.04502 3.06903 D47 -1.18831 0.00000 0.00000 0.03801 0.03798 -1.15033 D48 -3.13267 0.00000 0.00000 0.04469 0.04441 -3.08826 D49 0.90825 0.00001 0.00000 0.04199 0.04201 0.95026 D50 3.04099 0.00002 0.00000 0.03597 0.03575 3.07674 D51 1.09664 0.00002 0.00000 0.04265 0.04218 1.13882 D52 -1.14563 0.00003 0.00000 0.03996 0.03978 -1.10585 D53 0.03836 -0.00005 0.00000 -0.05340 -0.05340 -0.01504 D54 2.21911 -0.00004 0.00000 -0.05437 -0.05442 2.16469 D55 -2.03358 -0.00003 0.00000 -0.05521 -0.05518 -2.08876 D56 -2.13707 -0.00005 0.00000 -0.05930 -0.05925 -2.19632 D57 0.04368 -0.00004 0.00000 -0.06027 -0.06027 -0.01659 D58 2.07417 -0.00003 0.00000 -0.06110 -0.06103 2.01314 D59 2.11679 -0.00005 0.00000 -0.05909 -0.05911 2.05768 D60 -1.98564 -0.00003 0.00000 -0.06006 -0.06013 -2.04578 D61 0.04485 -0.00003 0.00000 -0.06089 -0.06089 -0.01604 D62 0.15974 0.00000 0.00000 -0.00494 -0.00507 0.15468 D63 -2.98632 -0.00002 0.00000 -0.01100 -0.01120 -2.99752 D64 1.82616 0.00003 0.00000 0.02018 0.01977 1.84593 D65 -0.09579 0.00000 0.00000 0.00386 0.00394 -0.09185 D66 -2.81876 0.00004 0.00000 0.02864 0.02863 -2.79012 D67 -1.31040 0.00005 0.00000 0.02698 0.02663 -1.28377 D68 3.05084 0.00002 0.00000 0.01067 0.01080 3.06164 D69 0.32787 0.00006 0.00000 0.03544 0.03549 0.36336 D70 -0.16054 0.00001 0.00000 0.00407 0.00420 -0.15634 D71 2.99120 0.00000 0.00000 -0.00032 -0.00010 2.99110 D72 -1.84830 0.00001 0.00000 0.01293 0.01335 -1.83495 D73 0.09806 -0.00002 0.00000 -0.00168 -0.00176 0.09631 D74 2.77807 0.00007 0.00000 0.03264 0.03269 2.81076 D75 1.28194 0.00001 0.00000 0.01777 0.01812 1.30006 D76 -3.05488 -0.00001 0.00000 0.00316 0.00301 -3.05187 D77 -0.37487 0.00008 0.00000 0.03748 0.03746 -0.33741 D78 0.03724 -0.00004 0.00000 -0.05233 -0.05233 -0.01509 D79 1.83949 -0.00002 0.00000 -0.02687 -0.02673 1.81276 D80 -1.75652 -0.00006 0.00000 -0.05372 -0.05345 -1.80998 D81 -1.80341 -0.00001 0.00000 -0.02712 -0.02725 -1.83066 D82 -0.00116 0.00001 0.00000 -0.00167 -0.00165 -0.00281 D83 2.68602 -0.00002 0.00000 -0.02851 -0.02838 2.65764 D84 1.83961 -0.00011 0.00000 -0.06441 -0.06469 1.77492 D85 -2.64133 -0.00009 0.00000 -0.03895 -0.03909 -2.68041 D86 0.04585 -0.00012 0.00000 -0.06580 -0.06581 -0.01996 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.163312 0.001800 NO RMS Displacement 0.037849 0.001200 NO Predicted change in Energy=-8.974671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.230922 -1.812632 -0.781981 2 6 0 -2.278242 -2.684765 0.300083 3 6 0 -0.256632 -0.852929 0.191994 4 6 0 -1.188938 -0.873926 -0.839184 5 1 0 -2.829358 -2.009212 -1.667444 6 1 0 0.642734 -0.252190 0.079383 7 1 0 -2.978508 -3.516399 0.275634 8 6 0 -0.702654 -1.151561 1.608451 9 1 0 0.149616 -1.454990 2.225554 10 1 0 -1.056578 -0.204864 2.037855 11 6 0 -1.847933 -2.205500 1.670354 12 1 0 -1.572510 -3.053994 2.305695 13 1 0 -2.730059 -1.754462 2.143638 14 1 0 -0.986698 -0.348596 -1.768724 15 6 0 -0.651807 -4.247764 -1.481600 16 8 0 0.145985 -3.463811 -2.321120 17 6 0 1.054128 -2.730622 -1.545850 18 6 0 0.669059 -2.907701 -0.128061 19 6 0 -0.369890 -3.834829 -0.088071 20 1 0 1.381212 -2.698058 0.658302 21 1 0 -0.610717 -4.498481 0.731448 22 8 0 -1.407504 -5.073402 -1.916343 23 8 0 1.944881 -2.100504 -2.044720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390582 0.000000 3 C 2.401558 2.730240 0.000000 4 C 1.403628 2.400761 1.390311 0.000000 5 H 1.086652 2.152037 3.378375 2.160062 0.000000 6 H 3.381543 3.807655 1.087396 2.141342 4.265437 7 H 2.140153 1.087467 3.809157 3.380539 2.463617 8 C 2.913209 2.558324 1.514749 2.510870 3.998740 9 H 3.852290 3.333808 2.159370 3.394405 4.933242 10 H 3.451881 3.265306 2.113553 2.956775 4.486386 11 C 2.512961 1.514102 2.558756 2.916358 3.484626 12 H 3.392378 2.157978 3.323244 3.845788 4.296169 13 H 2.968463 2.113835 3.277120 3.470969 3.820877 14 H 2.159897 3.377237 2.152153 1.086700 2.482599 15 C 2.985454 2.874483 3.805520 3.476204 3.128479 16 O 3.277960 3.654380 3.646168 3.268892 3.375768 17 C 3.495390 3.809759 2.874704 2.996338 3.951794 18 C 3.168071 2.986568 2.276275 2.845012 3.926309 19 C 2.834472 2.261662 2.997164 3.162587 3.446197 20 H 3.988222 3.676970 2.510872 3.489355 4.859270 21 H 3.482716 2.501256 3.702220 3.992321 4.107737 22 O 3.549284 3.372880 4.856129 4.340927 3.387164 23 O 4.372037 4.865617 3.377276 3.574722 4.789993 6 7 8 9 10 6 H 0.000000 7 H 4.879239 0.000000 8 C 2.226429 3.542368 0.000000 9 H 2.509172 4.223358 1.095103 0.000000 10 H 2.593360 4.214914 1.098128 1.747269 0.000000 11 C 3.542602 2.223039 1.557653 2.204929 2.182623 12 H 4.208786 2.512330 2.205006 2.351372 2.907828 13 H 4.230095 2.579843 2.181808 2.896363 2.283195 14 H 2.465734 4.263998 3.482921 4.297624 3.809932 15 C 4.480750 3.006044 4.374640 4.710080 5.375448 16 O 4.040258 4.063047 4.637695 4.970675 5.573827 17 C 2.992199 4.494152 3.940727 4.082752 4.865951 18 C 2.663732 3.719977 2.825084 2.814195 3.869670 19 C 3.726762 2.653030 3.191997 3.359521 4.262364 20 H 2.619688 4.452334 2.763500 2.349111 3.749934 21 H 4.475189 2.603591 3.461136 3.474665 4.510060 22 O 5.606290 3.114013 5.319946 5.716016 6.281839 23 O 3.102203 5.623928 4.610379 4.677062 5.410141 11 12 13 14 15 11 C 0.000000 12 H 1.095198 0.000000 13 H 1.097989 1.747846 0.000000 14 H 4.002133 4.925773 4.508031 0.000000 15 C 3.941621 4.076320 4.866008 3.924042 0.000000 16 O 4.635829 4.952634 5.579208 3.360458 1.398516 17 C 4.363677 4.673135 5.374503 3.144629 2.283870 18 C 3.172165 3.311978 4.247891 3.461549 2.317870 19 C 2.816271 2.790361 3.857311 3.919039 1.480512 20 H 3.419684 3.400745 4.472041 4.125218 3.333758 21 H 2.769478 2.343041 3.743732 4.859400 2.227583 22 O 4.613376 4.683038 5.408139 4.745805 1.200732 23 O 5.310201 5.675147 6.286267 3.426297 3.416229 16 17 18 19 20 16 O 0.000000 17 C 1.401190 0.000000 18 C 2.322147 1.479784 0.000000 19 C 2.321699 2.317805 1.393047 0.000000 20 H 3.314984 2.228527 1.081426 2.217134 0.000000 21 H 3.310787 3.329132 2.215212 1.081685 2.686012 22 O 2.273314 3.418408 3.492896 2.439935 4.477499 23 O 2.273990 1.199734 2.439851 3.492066 2.825088 21 22 23 21 H 0.000000 22 O 2.824217 0.000000 23 O 4.470848 4.482531 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 0.937636 -0.720116 1.451772 2 6 0 1.314390 -1.366479 0.279599 3 6 0 1.308726 1.363503 0.316736 4 6 0 0.930802 0.683391 1.468945 5 1 0 0.434813 -1.271903 2.241400 6 1 0 1.148224 2.437499 0.260152 7 1 0 1.169110 -2.441339 0.201146 8 6 0 2.399442 0.791003 -0.564768 9 1 0 2.337205 1.207712 -1.575574 10 1 0 3.356525 1.143604 -0.157890 11 6 0 2.394842 -0.766349 -0.595027 12 1 0 2.313365 -1.143117 -1.620145 13 1 0 3.356279 -1.138812 -0.217549 14 1 0 0.422942 1.210477 2.272173 15 6 0 -1.509715 -1.139566 -0.205777 16 8 0 -2.072985 0.001431 0.374482 17 6 0 -1.509168 1.144303 -0.208001 18 6 0 -0.381147 0.698064 -1.055468 19 6 0 -0.382463 -0.694982 -1.056402 20 1 0 0.005993 1.346301 -1.829672 21 1 0 -0.010902 -1.339631 -1.841523 22 8 0 -1.933181 -2.239940 0.021402 23 8 0 -1.938037 2.242582 0.013844 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249372 0.8476194 0.6467431 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4941105121 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= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.009141 0.000135 0.001113 Ang= -1.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683373028 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309780 0.000567927 -0.000256523 2 6 -0.000573210 -0.000752823 0.000036361 3 6 0.000141123 -0.000100139 0.000112847 4 6 -0.000363753 0.000181820 -0.000271356 5 1 -0.000017760 -0.000009441 0.000042465 6 1 -0.000094010 0.000192778 -0.000012851 7 1 -0.000004723 -0.000094239 -0.000164402 8 6 0.000214558 0.000289227 0.000143921 9 1 0.000073116 -0.000143786 -0.000124077 10 1 -0.000042313 -0.000037817 0.000039914 11 6 -0.000107600 0.000360098 0.000440797 12 1 0.000002606 0.000003167 -0.000038947 13 1 0.000011400 -0.000040519 0.000094331 14 1 0.000114209 -0.000095363 -0.000023001 15 6 0.000836165 0.001137827 0.000766212 16 8 0.000118955 0.000321833 -0.000161889 17 6 -0.002337617 -0.001752257 0.001568711 18 6 0.000248841 0.000304860 -0.000549619 19 6 0.000056102 -0.000457742 0.000169377 20 1 0.000225151 -0.000259151 -0.000048954 21 1 -0.000152114 0.000030642 0.000036950 22 8 -0.001042787 -0.001417083 -0.000562327 23 8 0.002383880 0.001770182 -0.001237941 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383880 RMS 0.000666368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003212589 RMS 0.000312518 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02909 0.00128 0.00275 0.00630 0.00995 Eigenvalues --- 0.01212 0.01347 0.01460 0.01574 0.02164 Eigenvalues --- 0.02402 0.02507 0.02700 0.03027 0.03150 Eigenvalues --- 0.03687 0.03763 0.03831 0.03928 0.04105 Eigenvalues --- 0.04254 0.04305 0.04909 0.04929 0.05787 Eigenvalues --- 0.05941 0.06105 0.06222 0.07224 0.07586 Eigenvalues --- 0.08643 0.09593 0.10352 0.12049 0.12261 Eigenvalues --- 0.12585 0.13089 0.16851 0.17151 0.20432 Eigenvalues --- 0.21896 0.22090 0.22593 0.24606 0.24836 Eigenvalues --- 0.26592 0.26851 0.38437 0.38776 0.38965 Eigenvalues --- 0.39180 0.39221 0.39250 0.39361 0.39445 Eigenvalues --- 0.39516 0.39633 0.45169 0.49022 0.50704 Eigenvalues --- 0.61181 0.64305 0.68555 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D69 D32 1 0.59208 0.54346 0.14952 -0.14121 0.13642 D31 D5 D85 D2 D66 1 0.13372 -0.13053 -0.12848 -0.12367 -0.12229 RFO step: Lambda0=8.574477109D-07 Lambda=-5.21429325D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00956448 RMS(Int)= 0.00004001 Iteration 2 RMS(Cart)= 0.00005469 RMS(Int)= 0.00001178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 0.00059 0.00000 0.00129 0.00129 2.62911 R2 2.65247 -0.00006 0.00000 -0.00114 -0.00114 2.65133 R3 2.05347 -0.00002 0.00000 0.00002 0.00002 2.05350 R4 2.05502 0.00008 0.00000 0.00005 0.00005 2.05507 R5 2.86124 0.00055 0.00000 0.00229 0.00229 2.86353 R6 4.27392 0.00021 0.00000 0.01035 0.01035 4.28428 R7 2.62731 0.00028 0.00000 0.00160 0.00160 2.62890 R8 2.05488 0.00003 0.00000 0.00018 0.00018 2.05506 R9 2.86246 0.00011 0.00000 0.00048 0.00049 2.86295 R10 4.30154 0.00029 0.00000 -0.01218 -0.01219 4.28935 R11 2.05356 0.00000 0.00000 -0.00005 -0.00005 2.05351 R12 2.06944 0.00002 0.00000 0.00004 0.00004 2.06949 R13 2.07516 0.00000 0.00000 -0.00021 -0.00021 2.07496 R14 2.94354 0.00024 0.00000 0.00138 0.00140 2.94493 R15 2.06962 -0.00003 0.00000 -0.00015 -0.00015 2.06948 R16 2.07490 0.00002 0.00000 0.00007 0.00007 2.07497 R17 2.64281 0.00040 0.00000 0.00270 0.00270 2.64551 R18 2.79776 -0.00006 0.00000 -0.00165 -0.00165 2.79611 R19 2.26905 0.00183 0.00000 0.00259 0.00259 2.27165 R20 2.64786 0.00006 0.00000 -0.00241 -0.00241 2.64546 R21 2.79639 -0.00035 0.00000 -0.00132 -0.00132 2.79507 R22 2.26717 0.00321 0.00000 0.00496 0.00496 2.27213 R23 2.63248 0.00041 0.00000 0.00192 0.00191 2.63439 R24 2.04360 0.00007 0.00000 0.00046 0.00046 2.04406 R25 2.04409 0.00005 0.00000 -0.00003 -0.00003 2.04406 A1 2.06736 0.00011 0.00000 0.00125 0.00125 2.06861 A2 2.09656 -0.00009 0.00000 -0.00061 -0.00061 2.09594 A3 2.09047 -0.00002 0.00000 0.00019 0.00019 2.09066 A4 2.07607 0.00004 0.00000 -0.00001 -0.00002 2.07605 A5 2.08981 -0.00017 0.00000 -0.00248 -0.00249 2.08732 A6 1.72810 -0.00003 0.00000 -0.00045 -0.00045 1.72766 A7 2.03244 0.00014 0.00000 0.00300 0.00301 2.03546 A8 1.72199 -0.00001 0.00000 0.00056 0.00057 1.72255 A9 1.64735 0.00001 0.00000 -0.00123 -0.00125 1.64610 A10 2.07848 -0.00006 0.00000 -0.00252 -0.00252 2.07596 A11 2.08648 0.00005 0.00000 0.00073 0.00072 2.08720 A12 1.72621 0.00003 0.00000 0.00069 0.00068 1.72689 A13 2.03677 -0.00003 0.00000 -0.00072 -0.00072 2.03605 A14 1.71913 0.00003 0.00000 0.00333 0.00334 1.72247 A15 1.64412 0.00000 0.00000 0.00198 0.00196 1.64608 A16 2.06880 -0.00003 0.00000 -0.00024 -0.00024 2.06856 A17 2.09014 0.00006 0.00000 0.00043 0.00043 2.09057 A18 2.09708 -0.00004 0.00000 -0.00103 -0.00103 2.09606 A19 1.93094 -0.00009 0.00000 -0.00153 -0.00152 1.92942 A20 1.86565 0.00002 0.00000 0.00137 0.00137 1.86702 A21 1.96823 0.00009 0.00000 0.00019 0.00016 1.96839 A22 1.84351 0.00007 0.00000 0.00123 0.00122 1.84474 A23 1.94158 -0.00001 0.00000 -0.00090 -0.00089 1.94069 A24 1.90795 -0.00008 0.00000 -0.00017 -0.00016 1.90779 A25 1.96836 -0.00007 0.00000 -0.00005 -0.00008 1.96827 A26 1.92970 -0.00005 0.00000 -0.00062 -0.00061 1.92909 A27 1.86690 0.00011 0.00000 0.00052 0.00053 1.86743 A28 1.94159 0.00003 0.00000 -0.00081 -0.00080 1.94079 A29 1.90699 0.00001 0.00000 0.00077 0.00078 1.90777 A30 1.84444 -0.00003 0.00000 0.00030 0.00030 1.84473 A31 1.87554 -0.00008 0.00000 -0.00026 -0.00027 1.87527 A32 2.12601 0.00016 0.00000 -0.00037 -0.00037 2.12564 A33 2.28157 -0.00008 0.00000 0.00066 0.00066 2.28223 A34 1.90806 0.00001 0.00000 -0.00071 -0.00071 1.90735 A35 1.87428 0.00002 0.00000 0.00104 0.00104 1.87532 A36 2.12464 0.00012 0.00000 0.00101 0.00101 2.12565 A37 2.28425 -0.00015 0.00000 -0.00206 -0.00206 2.28219 A38 1.70370 -0.00008 0.00000 0.00495 0.00497 1.70867 A39 1.86862 -0.00003 0.00000 0.00102 0.00098 1.86960 A40 1.56136 0.00012 0.00000 0.00536 0.00539 1.56675 A41 1.87677 0.00012 0.00000 -0.00034 -0.00034 1.87642 A42 2.09686 -0.00008 0.00000 -0.00232 -0.00236 2.09449 A43 2.21341 -0.00006 0.00000 -0.00268 -0.00271 2.21070 A44 1.71398 -0.00001 0.00000 -0.00554 -0.00553 1.70845 A45 1.87109 0.00003 0.00000 -0.00054 -0.00059 1.87050 A46 1.56489 -0.00001 0.00000 0.00240 0.00242 1.56732 A47 1.87614 -0.00008 0.00000 -0.00036 -0.00035 1.87579 A48 2.09393 0.00000 0.00000 0.00103 0.00103 2.09496 A49 2.20947 0.00007 0.00000 0.00082 0.00081 2.21027 D1 -2.96916 0.00006 0.00000 0.00124 0.00125 -2.96792 D2 0.61831 -0.00002 0.00000 -0.00076 -0.00076 0.61754 D3 -1.13326 0.00004 0.00000 0.00162 0.00164 -1.13162 D4 -0.08358 0.00004 0.00000 0.00488 0.00488 -0.07870 D5 -2.77929 -0.00004 0.00000 0.00288 0.00287 -2.77643 D6 1.75233 0.00002 0.00000 0.00526 0.00527 1.75760 D7 -0.00688 -0.00001 0.00000 0.00619 0.00619 -0.00069 D8 2.88692 -0.00007 0.00000 0.00231 0.00230 2.88922 D9 -2.89338 0.00002 0.00000 0.00269 0.00269 -2.89069 D10 0.00042 -0.00004 0.00000 -0.00120 -0.00120 -0.00078 D11 -0.57385 0.00002 0.00000 -0.00941 -0.00941 -0.58326 D12 -2.76004 0.00007 0.00000 -0.00781 -0.00781 -2.76785 D13 1.52307 0.00007 0.00000 -0.00814 -0.00814 1.51493 D14 3.00283 -0.00004 0.00000 -0.01066 -0.01066 2.99216 D15 0.81663 0.00001 0.00000 -0.00907 -0.00906 0.80757 D16 -1.18344 0.00001 0.00000 -0.00939 -0.00939 -1.19283 D17 1.22365 -0.00005 0.00000 -0.01119 -0.01120 1.21245 D18 -0.96255 0.00000 0.00000 -0.00960 -0.00960 -0.97215 D19 -2.96262 0.00000 0.00000 -0.00993 -0.00993 -2.97255 D20 -0.94402 -0.00007 0.00000 -0.01160 -0.01160 -0.95562 D21 0.99784 -0.00015 0.00000 -0.01430 -0.01428 0.98356 D22 -3.04295 -0.00007 0.00000 -0.01261 -0.01261 -3.05556 D23 1.17353 -0.00004 0.00000 -0.01158 -0.01158 1.16195 D24 3.11539 -0.00012 0.00000 -0.01428 -0.01426 3.10113 D25 -0.92540 -0.00004 0.00000 -0.01259 -0.01259 -0.93799 D26 -3.05683 0.00011 0.00000 -0.00868 -0.00867 -3.06550 D27 -1.11498 0.00003 0.00000 -0.01137 -0.01135 -1.12632 D28 1.12742 0.00011 0.00000 -0.00969 -0.00967 1.11775 D29 2.96250 0.00005 0.00000 0.00436 0.00435 2.96685 D30 0.06971 0.00009 0.00000 0.00805 0.00804 0.07775 D31 -0.61534 -0.00003 0.00000 -0.00216 -0.00216 -0.61750 D32 2.77506 0.00002 0.00000 0.00152 0.00153 2.77659 D33 1.13039 0.00000 0.00000 0.00077 0.00075 1.13115 D34 -1.76239 0.00005 0.00000 0.00446 0.00444 -1.75795 D35 2.78126 0.00000 0.00000 -0.01071 -0.01071 2.77055 D36 -1.50301 0.00004 0.00000 -0.00928 -0.00928 -1.51229 D37 0.59420 0.00001 0.00000 -0.00847 -0.00847 0.58573 D38 -0.78642 -0.00008 0.00000 -0.01753 -0.01753 -0.80395 D39 1.21250 -0.00004 0.00000 -0.01610 -0.01610 1.19640 D40 -2.97348 -0.00008 0.00000 -0.01529 -0.01529 -2.98877 D41 0.98861 -0.00005 0.00000 -0.01284 -0.01283 0.97578 D42 2.98752 0.00000 0.00000 -0.01141 -0.01140 2.97612 D43 -1.19846 -0.00004 0.00000 -0.01060 -0.01059 -1.20904 D44 0.96844 0.00004 0.00000 -0.01113 -0.01114 0.95730 D45 -0.96949 -0.00006 0.00000 -0.01291 -0.01292 -0.98241 D46 3.06903 -0.00003 0.00000 -0.01234 -0.01234 3.05669 D47 -1.15033 0.00008 0.00000 -0.00959 -0.00960 -1.15993 D48 -3.08826 -0.00002 0.00000 -0.01137 -0.01138 -3.09964 D49 0.95026 0.00001 0.00000 -0.01081 -0.01080 0.93946 D50 3.07674 0.00010 0.00000 -0.00981 -0.00982 3.06692 D51 1.13882 0.00000 0.00000 -0.01159 -0.01161 1.12721 D52 -1.10585 0.00003 0.00000 -0.01102 -0.01103 -1.11688 D53 -0.01504 0.00007 0.00000 0.01335 0.01335 -0.00168 D54 2.16469 -0.00002 0.00000 0.01185 0.01185 2.17654 D55 -2.08876 -0.00003 0.00000 0.01222 0.01222 -2.07654 D56 -2.19632 0.00012 0.00000 0.01595 0.01595 -2.18036 D57 -0.01659 0.00003 0.00000 0.01445 0.01445 -0.00214 D58 2.01314 0.00002 0.00000 0.01481 0.01482 2.02796 D59 2.05768 0.00009 0.00000 0.01507 0.01507 2.07276 D60 -2.04578 0.00000 0.00000 0.01358 0.01357 -2.03221 D61 -0.01604 -0.00001 0.00000 0.01394 0.01394 -0.00210 D62 0.15468 0.00005 0.00000 0.00412 0.00411 0.15879 D63 -2.99752 0.00008 0.00000 0.00625 0.00624 -2.99128 D64 1.84593 -0.00005 0.00000 -0.00661 -0.00664 1.83929 D65 -0.09185 -0.00005 0.00000 -0.00374 -0.00374 -0.09559 D66 -2.79012 -0.00006 0.00000 -0.00688 -0.00688 -2.79700 D67 -1.28377 -0.00009 0.00000 -0.00899 -0.00902 -1.29279 D68 3.06164 -0.00009 0.00000 -0.00612 -0.00612 3.05552 D69 0.36336 -0.00010 0.00000 -0.00926 -0.00925 0.35411 D70 -0.15634 -0.00003 0.00000 -0.00294 -0.00293 -0.15927 D71 2.99110 -0.00001 0.00000 -0.00184 -0.00182 2.98928 D72 -1.83495 0.00002 0.00000 -0.00235 -0.00232 -1.83728 D73 0.09631 0.00000 0.00000 0.00058 0.00057 0.09688 D74 2.81076 -0.00006 0.00000 -0.01114 -0.01114 2.79963 D75 1.30006 0.00000 0.00000 -0.00358 -0.00355 1.29651 D76 -3.05187 -0.00002 0.00000 -0.00064 -0.00066 -3.05252 D77 -0.33741 -0.00008 0.00000 -0.01237 -0.01236 -0.34978 D78 -0.01509 0.00002 0.00000 0.01445 0.01445 -0.00064 D79 1.81276 -0.00001 0.00000 0.00785 0.00786 1.82062 D80 -1.80998 -0.00002 0.00000 0.01129 0.01131 -1.79867 D81 -1.83066 0.00007 0.00000 0.00863 0.00862 -1.82204 D82 -0.00281 0.00004 0.00000 0.00203 0.00204 -0.00077 D83 2.65764 0.00003 0.00000 0.00547 0.00548 2.66312 D84 1.77492 0.00013 0.00000 0.02118 0.02117 1.79609 D85 -2.68041 0.00010 0.00000 0.01459 0.01458 -2.66583 D86 -0.01996 0.00009 0.00000 0.01803 0.01803 -0.00194 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.038814 0.001800 NO RMS Displacement 0.009567 0.001200 NO Predicted change in Energy=-2.588895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227693 -1.810144 -0.785474 2 6 0 -2.281039 -2.684238 0.295603 3 6 0 -0.254914 -0.854916 0.196008 4 6 0 -1.186756 -0.870841 -0.836819 5 1 0 -2.823758 -2.004408 -1.673058 6 1 0 0.641497 -0.248989 0.086777 7 1 0 -2.980092 -3.516739 0.265410 8 6 0 -0.701739 -1.158641 1.611406 9 1 0 0.149283 -1.475530 2.223486 10 1 0 -1.046194 -0.212251 2.048832 11 6 0 -1.856763 -2.203268 1.668496 12 1 0 -1.591847 -3.052003 2.307838 13 1 0 -2.738701 -1.744251 2.134490 14 1 0 -0.981427 -0.342887 -1.764160 15 6 0 -0.649950 -4.254344 -1.471946 16 8 0 0.137449 -3.466793 -2.320244 17 6 0 1.046358 -2.727948 -1.553589 18 6 0 0.671725 -2.900661 -0.133196 19 6 0 -0.363462 -3.832994 -0.082802 20 1 0 1.393482 -2.694198 0.645554 21 1 0 -0.599562 -4.491453 0.742245 22 8 0 -1.400458 -5.090346 -1.899607 23 8 0 1.933228 -2.093349 -2.059958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391264 0.000000 3 C 2.401589 2.731578 0.000000 4 C 1.403024 2.401716 1.391156 0.000000 5 H 1.086663 2.152287 3.378417 2.159640 0.000000 6 H 3.380870 3.809890 1.087489 2.140617 4.264564 7 H 2.140777 1.087495 3.810080 3.381085 2.463583 8 C 2.915138 2.559877 1.515009 2.512344 4.000749 9 H 3.849133 3.329290 2.158519 3.393540 4.929680 10 H 3.461574 3.272518 2.114733 2.963187 4.497113 11 C 2.512789 1.515314 2.559725 2.915626 3.484338 12 H 3.393390 2.158547 3.327823 3.848432 4.296812 13 H 2.965074 2.115310 3.273809 3.464109 3.817373 14 H 2.159595 3.378394 2.152267 1.086673 2.482567 15 C 2.989085 2.872266 3.807129 3.484198 3.134980 16 O 3.270153 3.647483 3.647928 3.270021 3.365438 17 C 3.485940 3.806966 2.874482 2.991556 3.938983 18 C 3.165647 2.991575 2.269825 2.840635 3.923372 19 C 2.839195 2.267142 2.993070 3.165550 3.453361 20 H 3.992782 3.691160 2.510430 3.489941 4.861778 21 H 3.489148 2.508561 3.693448 3.993378 4.118996 22 O 3.561648 3.373978 4.862380 4.356536 3.405895 23 O 4.360938 4.863935 3.378027 3.567198 4.773523 6 7 8 9 10 6 H 0.000000 7 H 4.881189 0.000000 8 C 2.226262 3.544464 0.000000 9 H 2.512410 4.218244 1.095125 0.000000 10 H 2.588302 4.223766 1.098019 1.748011 0.000000 11 C 3.544340 2.226146 1.558392 2.204957 2.183077 12 H 4.216376 2.512910 2.205023 2.350301 2.903276 13 H 4.225479 2.587169 2.183064 2.901823 2.284500 14 H 2.463466 4.264640 3.483981 4.296825 3.815779 15 C 4.487797 2.998671 4.369567 4.692206 5.375072 16 O 4.049948 4.050576 4.635695 4.960923 5.575112 17 C 2.999992 4.488123 3.941543 4.079166 4.866718 18 C 2.660952 3.724810 2.822174 2.803193 3.865234 19 C 3.726096 2.658575 3.183855 3.337591 4.256732 20 H 2.618542 4.466456 2.771417 2.350118 3.752501 21 H 4.468598 2.616174 3.445797 3.442476 4.496468 22 O 5.617298 3.107858 5.317304 5.698113 6.285816 23 O 3.111062 5.619082 4.614720 4.681032 5.412729 11 12 13 14 15 11 C 0.000000 12 H 1.095121 0.000000 13 H 1.098025 1.748010 0.000000 14 H 4.001295 4.928802 4.500146 0.000000 15 C 3.940265 4.076709 4.865165 3.936338 0.000000 16 O 4.635022 4.957989 5.575307 3.364506 1.399944 17 C 4.368666 4.687831 5.375524 3.137637 2.283421 18 C 3.182091 3.332462 4.255665 3.454731 2.317657 19 C 2.820107 2.798935 3.862770 3.922970 1.479639 20 H 3.442603 3.435607 4.493803 4.120143 3.330687 21 H 2.770251 2.346855 3.749851 4.861943 2.227420 22 O 4.612461 4.679109 5.409361 4.767840 1.202105 23 O 5.317658 5.694103 6.288257 3.412744 3.418839 16 17 18 19 20 16 O 0.000000 17 C 1.399917 0.000000 18 C 2.321452 1.479087 0.000000 19 C 2.321888 2.317743 1.394058 0.000000 20 H 3.312172 2.226627 1.081670 2.216802 0.000000 21 H 3.312394 3.330144 2.216571 1.081672 2.685461 22 O 2.275526 3.418708 3.494120 2.440712 4.474983 23 O 2.275723 1.202357 2.440401 3.494323 2.823498 21 22 23 21 H 0.000000 22 O 2.824799 0.000000 23 O 4.474178 4.485662 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 0.934423 -0.703260 1.459614 2 6 0 1.311108 -1.365600 0.295556 3 6 0 1.311034 1.365974 0.300277 4 6 0 0.933984 0.699762 1.461875 5 1 0 0.429908 -1.244511 2.255446 6 1 0 1.157943 2.440755 0.236712 7 1 0 1.159591 -2.440427 0.228974 8 6 0 2.397926 0.781083 -0.578256 9 1 0 2.325678 1.179543 -1.595757 10 1 0 3.357193 1.142777 -0.185023 11 6 0 2.397280 -0.777304 -0.582119 12 1 0 2.322528 -1.170749 -1.601385 13 1 0 3.357083 -1.141711 -0.192701 14 1 0 0.428482 1.238053 2.259102 15 6 0 -1.508062 -1.142006 -0.206639 16 8 0 -2.070360 -0.000634 0.377256 17 6 0 -1.509477 1.141415 -0.206611 18 6 0 -0.382376 0.697577 -1.055345 19 6 0 -0.381519 -0.696480 -1.056192 20 1 0 -0.006255 1.344169 -1.836667 21 1 0 -0.006002 -1.341291 -1.839276 22 8 0 -1.934759 -2.243362 0.016971 23 8 0 -1.938890 2.242298 0.015474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238905 0.8476009 0.6465420 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3056307101 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= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002635 -0.000065 0.000136 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683395252 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096391 0.000084461 -0.000003321 2 6 0.000075811 0.000068398 0.000109124 3 6 -0.000017309 -0.000046554 -0.000061115 4 6 -0.000050890 0.000018171 -0.000044066 5 1 0.000027730 -0.000018646 -0.000015646 6 1 0.000029636 -0.000035857 0.000054732 7 1 0.000044287 -0.000033386 0.000013743 8 6 -0.000001740 -0.000077621 0.000022587 9 1 0.000006828 -0.000003370 -0.000013308 10 1 -0.000002331 -0.000014358 0.000031506 11 6 0.000009182 0.000014873 -0.000077790 12 1 -0.000000221 0.000007324 0.000008691 13 1 0.000021455 -0.000005064 0.000003724 14 1 0.000006673 -0.000015653 -0.000005268 15 6 -0.000451292 -0.000413644 -0.000181908 16 8 -0.000059626 0.000006409 -0.000041854 17 6 0.000788091 0.000535635 -0.000465013 18 6 0.000006910 -0.000025249 0.000198915 19 6 0.000067228 0.000025469 -0.000098670 20 1 -0.000015776 0.000020031 0.000003501 21 1 -0.000059472 0.000003313 -0.000018306 22 8 0.000445114 0.000414981 0.000202754 23 8 -0.000773900 -0.000509663 0.000376990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788091 RMS 0.000211423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000270 RMS 0.000096385 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02860 -0.00182 0.00235 0.00686 0.00984 Eigenvalues --- 0.01180 0.01323 0.01483 0.01588 0.02162 Eigenvalues --- 0.02394 0.02501 0.02725 0.03023 0.03141 Eigenvalues --- 0.03679 0.03828 0.03844 0.03948 0.04111 Eigenvalues --- 0.04253 0.04339 0.04908 0.04928 0.05789 Eigenvalues --- 0.05956 0.06135 0.06219 0.07226 0.07602 Eigenvalues --- 0.08655 0.09605 0.10391 0.12062 0.12251 Eigenvalues --- 0.12624 0.13128 0.16872 0.17166 0.20514 Eigenvalues --- 0.21943 0.22104 0.22714 0.24742 0.24891 Eigenvalues --- 0.26616 0.26879 0.38437 0.38776 0.38965 Eigenvalues --- 0.39180 0.39221 0.39250 0.39361 0.39445 Eigenvalues --- 0.39516 0.39634 0.45178 0.49067 0.50719 Eigenvalues --- 0.61229 0.64723 0.70561 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D31 D32 1 0.60633 0.53323 0.14065 0.13641 0.13509 D85 D5 D2 D37 D69 1 -0.13427 -0.12702 -0.12569 -0.12563 -0.12414 RFO step: Lambda0=2.595921160D-08 Lambda=-1.82504538D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06298372 RMS(Int)= 0.00223994 Iteration 2 RMS(Cart)= 0.00276097 RMS(Int)= 0.00062922 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00062922 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62911 0.00005 0.00000 0.00433 0.00482 2.63393 R2 2.65133 -0.00003 0.00000 0.00036 0.00109 2.65242 R3 2.05350 0.00000 0.00000 -0.00032 -0.00032 2.05317 R4 2.05507 0.00000 0.00000 -0.00003 -0.00003 2.05504 R5 2.86353 -0.00007 0.00000 -0.00325 -0.00337 2.86016 R6 4.28428 -0.00001 0.00000 -0.07826 -0.07834 4.20594 R7 2.62890 0.00005 0.00000 -0.00519 -0.00498 2.62392 R8 2.05506 0.00000 0.00000 0.00035 0.00035 2.05540 R9 2.86295 0.00001 0.00000 0.00298 0.00272 2.86567 R10 4.28935 -0.00006 0.00000 0.10444 0.10437 4.39371 R11 2.05351 0.00000 0.00000 0.00001 0.00001 2.05353 R12 2.06949 -0.00001 0.00000 0.00016 0.00016 2.06965 R13 2.07496 0.00000 0.00000 0.00045 0.00045 2.07541 R14 2.94493 -0.00008 0.00000 -0.01191 -0.01238 2.93256 R15 2.06948 -0.00001 0.00000 -0.00028 -0.00028 2.06920 R16 2.07497 -0.00001 0.00000 0.00023 0.00023 2.07520 R17 2.64551 -0.00001 0.00000 -0.00002 0.00020 2.64571 R18 2.79611 -0.00001 0.00000 0.00845 0.00845 2.80456 R19 2.27165 -0.00064 0.00000 -0.01626 -0.01626 2.25539 R20 2.64546 0.00003 0.00000 0.01102 0.01118 2.65663 R21 2.79507 0.00010 0.00000 0.00145 0.00131 2.79638 R22 2.27213 -0.00100 0.00000 -0.02475 -0.02475 2.24738 R23 2.63439 -0.00004 0.00000 -0.00113 -0.00163 2.63276 R24 2.04406 0.00000 0.00000 -0.00062 -0.00062 2.04344 R25 2.04406 0.00000 0.00000 0.00178 0.00178 2.04585 A1 2.06861 -0.00002 0.00000 -0.00100 -0.00163 2.06697 A2 2.09594 0.00001 0.00000 0.00279 0.00296 2.09891 A3 2.09066 0.00000 0.00000 0.00363 0.00383 2.09449 A4 2.07605 -0.00001 0.00000 -0.00795 -0.00801 2.06804 A5 2.08732 0.00003 0.00000 -0.01569 -0.01702 2.07030 A6 1.72766 0.00002 0.00000 0.01931 0.01956 1.74722 A7 2.03546 -0.00001 0.00000 0.00290 0.00299 2.03845 A8 1.72255 -0.00002 0.00000 0.00363 0.00384 1.72640 A9 1.64610 -0.00001 0.00000 0.02500 0.02477 1.67087 A10 2.07596 0.00001 0.00000 0.00490 0.00529 2.08124 A11 2.08720 0.00001 0.00000 0.02449 0.02258 2.10978 A12 1.72689 0.00003 0.00000 -0.02475 -0.02427 1.70261 A13 2.03605 -0.00002 0.00000 -0.01238 -0.01176 2.02429 A14 1.72247 -0.00002 0.00000 0.02430 0.02432 1.74679 A15 1.64608 -0.00003 0.00000 -0.03877 -0.03874 1.60734 A16 2.06856 -0.00003 0.00000 0.00065 -0.00021 2.06835 A17 2.09057 0.00001 0.00000 0.00466 0.00505 2.09562 A18 2.09606 0.00001 0.00000 -0.00222 -0.00185 2.09421 A19 1.92942 -0.00001 0.00000 -0.01303 -0.01196 1.91746 A20 1.86702 0.00002 0.00000 0.01187 0.01293 1.87995 A21 1.96839 -0.00001 0.00000 0.00486 0.00136 1.96975 A22 1.84474 0.00000 0.00000 -0.00764 -0.00811 1.83662 A23 1.94069 0.00001 0.00000 -0.00071 0.00029 1.94098 A24 1.90779 -0.00001 0.00000 0.00461 0.00554 1.91333 A25 1.96827 0.00001 0.00000 -0.00049 -0.00386 1.96442 A26 1.92909 0.00000 0.00000 0.00613 0.00731 1.93640 A27 1.86743 0.00001 0.00000 -0.00846 -0.00755 1.85988 A28 1.94079 -0.00001 0.00000 -0.00741 -0.00642 1.93436 A29 1.90777 0.00000 0.00000 0.00621 0.00719 1.91496 A30 1.84473 0.00000 0.00000 0.00438 0.00389 1.84862 A31 1.87527 0.00001 0.00000 -0.00035 -0.00055 1.87472 A32 2.12564 -0.00003 0.00000 0.00101 0.00097 2.12661 A33 2.28223 0.00002 0.00000 -0.00086 -0.00089 2.28135 A34 1.90735 -0.00001 0.00000 0.00131 0.00142 1.90877 A35 1.87532 -0.00001 0.00000 -0.00186 -0.00225 1.87307 A36 2.12565 -0.00004 0.00000 -0.00521 -0.00509 2.12056 A37 2.28219 0.00005 0.00000 0.00720 0.00731 2.28950 A38 1.70867 -0.00001 0.00000 0.04229 0.04298 1.75165 A39 1.86960 0.00001 0.00000 -0.03057 -0.03179 1.83781 A40 1.56675 -0.00001 0.00000 -0.02013 -0.01966 1.54710 A41 1.87642 -0.00002 0.00000 0.00350 0.00386 1.88028 A42 2.09449 0.00002 0.00000 -0.00586 -0.00568 2.08881 A43 2.21070 0.00001 0.00000 0.00864 0.00810 2.21880 A44 1.70845 0.00001 0.00000 -0.03237 -0.03159 1.67686 A45 1.87050 -0.00002 0.00000 0.02878 0.02769 1.89818 A46 1.56732 -0.00001 0.00000 0.04737 0.04801 1.61532 A47 1.87579 0.00003 0.00000 -0.00007 -0.00007 1.87572 A48 2.09496 -0.00002 0.00000 -0.00438 -0.00443 2.09053 A49 2.21027 0.00000 0.00000 -0.01984 -0.02119 2.18909 D1 -2.96792 0.00002 0.00000 -0.02922 -0.02917 -2.99708 D2 0.61754 0.00001 0.00000 0.02155 0.02098 0.63852 D3 -1.13162 0.00001 0.00000 -0.01551 -0.01518 -1.14680 D4 -0.07870 -0.00001 0.00000 -0.00469 -0.00461 -0.08331 D5 -2.77643 -0.00002 0.00000 0.04607 0.04553 -2.73089 D6 1.75760 -0.00002 0.00000 0.00901 0.00937 1.76697 D7 -0.00069 -0.00001 0.00000 0.01007 0.01005 0.00936 D8 2.88922 -0.00002 0.00000 0.02338 0.02341 2.91263 D9 -2.89069 0.00002 0.00000 -0.01426 -0.01432 -2.90500 D10 -0.00078 0.00001 0.00000 -0.00095 -0.00096 -0.00174 D11 -0.58326 -0.00002 0.00000 -0.11081 -0.11065 -0.69390 D12 -2.76785 -0.00001 0.00000 -0.10541 -0.10492 -2.87277 D13 1.51493 -0.00001 0.00000 -0.10903 -0.10903 1.40591 D14 2.99216 -0.00003 0.00000 -0.05865 -0.05872 2.93344 D15 0.80757 -0.00002 0.00000 -0.05324 -0.05300 0.75457 D16 -1.19283 -0.00002 0.00000 -0.05686 -0.05710 -1.24993 D17 1.21245 0.00001 0.00000 -0.07651 -0.07695 1.13550 D18 -0.97215 0.00002 0.00000 -0.07110 -0.07122 -1.04337 D19 -2.97255 0.00001 0.00000 -0.07472 -0.07533 -3.04787 D20 -0.95562 0.00000 0.00000 -0.05604 -0.05624 -1.01186 D21 0.98356 0.00004 0.00000 -0.06087 -0.06170 0.92186 D22 -3.05556 0.00003 0.00000 -0.05662 -0.05613 -3.11168 D23 1.16195 -0.00001 0.00000 -0.05805 -0.05801 1.10394 D24 3.10113 0.00003 0.00000 -0.06288 -0.06347 3.03765 D25 -0.93799 0.00002 0.00000 -0.05863 -0.05790 -0.99589 D26 -3.06550 -0.00002 0.00000 -0.04916 -0.04873 -3.11423 D27 -1.12632 0.00001 0.00000 -0.05399 -0.05419 -1.18051 D28 1.11775 0.00000 0.00000 -0.04974 -0.04861 1.06913 D29 2.96685 0.00000 0.00000 0.00565 0.00557 2.97242 D30 0.07775 0.00001 0.00000 -0.00872 -0.00880 0.06895 D31 -0.61750 0.00001 0.00000 0.04484 0.04545 -0.57205 D32 2.77659 0.00002 0.00000 0.03048 0.03108 2.80767 D33 1.13115 0.00000 0.00000 -0.00944 -0.00985 1.12130 D34 -1.75795 0.00001 0.00000 -0.02381 -0.02422 -1.78217 D35 2.77055 0.00000 0.00000 -0.13866 -0.13924 2.63130 D36 -1.51229 0.00001 0.00000 -0.14774 -0.14787 -1.66016 D37 0.58573 0.00000 0.00000 -0.13125 -0.13142 0.45431 D38 -0.80395 0.00002 0.00000 -0.09633 -0.09673 -0.90068 D39 1.19640 0.00002 0.00000 -0.10542 -0.10535 1.09104 D40 -2.98877 0.00002 0.00000 -0.08892 -0.08890 -3.07767 D41 0.97578 -0.00002 0.00000 -0.09156 -0.09129 0.88448 D42 2.97612 -0.00002 0.00000 -0.10065 -0.09992 2.87620 D43 -1.20904 -0.00002 0.00000 -0.08415 -0.08347 -1.29251 D44 0.95730 -0.00002 0.00000 -0.05275 -0.05283 0.90447 D45 -0.98241 0.00001 0.00000 -0.06457 -0.06402 -1.04643 D46 3.05669 0.00000 0.00000 -0.05863 -0.05878 2.99791 D47 -1.15993 -0.00004 0.00000 -0.05782 -0.05812 -1.21805 D48 -3.09964 -0.00001 0.00000 -0.06965 -0.06931 3.11424 D49 0.93946 -0.00002 0.00000 -0.06371 -0.06407 0.87539 D50 3.06692 -0.00001 0.00000 -0.04091 -0.04134 3.02558 D51 1.12721 0.00002 0.00000 -0.05274 -0.05253 1.07468 D52 -1.11688 0.00001 0.00000 -0.04680 -0.04730 -1.16417 D53 -0.00168 0.00000 0.00000 0.15593 0.15570 0.15402 D54 2.17654 0.00000 0.00000 0.15788 0.15746 2.33400 D55 -2.07654 -0.00001 0.00000 0.16267 0.16280 -1.91375 D56 -2.18036 0.00001 0.00000 0.17006 0.17028 -2.01009 D57 -0.00214 0.00001 0.00000 0.17202 0.17204 0.16990 D58 2.02796 0.00000 0.00000 0.17681 0.17737 2.20533 D59 2.07276 0.00002 0.00000 0.17700 0.17666 2.24942 D60 -2.03221 0.00001 0.00000 0.17896 0.17842 -1.85378 D61 -0.00210 0.00000 0.00000 0.18375 0.18375 0.18165 D62 0.15879 0.00001 0.00000 -0.01099 -0.01113 0.14766 D63 -2.99128 0.00002 0.00000 -0.03320 -0.03336 -3.02464 D64 1.83929 -0.00002 0.00000 0.01912 0.01841 1.85770 D65 -0.09559 -0.00002 0.00000 0.00062 0.00075 -0.09484 D66 -2.79700 -0.00003 0.00000 0.05461 0.05504 -2.74196 D67 -1.29279 -0.00003 0.00000 0.04403 0.04331 -1.24948 D68 3.05552 -0.00002 0.00000 0.02552 0.02565 3.08117 D69 0.35411 -0.00004 0.00000 0.07951 0.07994 0.43405 D70 -0.15927 0.00000 0.00000 0.01651 0.01663 -0.14264 D71 2.98928 0.00001 0.00000 -0.00121 -0.00084 2.98844 D72 -1.83728 0.00000 0.00000 -0.00037 0.00032 -1.83696 D73 0.09688 -0.00001 0.00000 -0.01601 -0.01605 0.08083 D74 2.79963 0.00001 0.00000 -0.00070 -0.00076 2.79887 D75 1.29651 -0.00002 0.00000 0.01944 0.02003 1.31654 D76 -3.05252 -0.00002 0.00000 0.00379 0.00366 -3.04886 D77 -0.34978 0.00000 0.00000 0.01911 0.01896 -0.33082 D78 -0.00064 -0.00003 0.00000 0.07018 0.06999 0.06935 D79 1.82062 -0.00001 0.00000 0.04546 0.04554 1.86616 D80 -1.79867 0.00000 0.00000 -0.00756 -0.00670 -1.80537 D81 -1.82204 0.00000 0.00000 0.03371 0.03341 -1.78862 D82 -0.00077 0.00001 0.00000 0.00899 0.00897 0.00819 D83 2.66312 0.00002 0.00000 -0.04403 -0.04328 2.61984 D84 1.79609 -0.00003 0.00000 0.02193 0.02125 1.81734 D85 -2.66583 -0.00001 0.00000 -0.00279 -0.00319 -2.66903 D86 -0.00194 0.00000 0.00000 -0.05581 -0.05544 -0.05738 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 0.262685 0.001800 NO RMS Displacement 0.062910 0.001200 NO Predicted change in Energy=-5.380188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.201009 -1.815705 -0.808044 2 6 0 -2.247628 -2.703352 0.265561 3 6 0 -0.283848 -0.807518 0.224669 4 6 0 -1.193821 -0.838245 -0.823658 5 1 0 -2.784541 -2.008946 -1.703929 6 1 0 0.590974 -0.165496 0.150333 7 1 0 -2.936774 -3.543064 0.214817 8 6 0 -0.699558 -1.204109 1.628063 9 1 0 0.159912 -1.614537 2.168758 10 1 0 -0.969156 -0.286816 2.168489 11 6 0 -1.897307 -2.190666 1.645855 12 1 0 -1.708355 -3.020129 2.335241 13 1 0 -2.792023 -1.680388 2.026675 14 1 0 -0.995575 -0.275145 -1.731672 15 6 0 -0.658512 -4.277018 -1.423803 16 8 0 0.114795 -3.526315 -2.317439 17 6 0 1.038033 -2.749348 -1.596112 18 6 0 0.697744 -2.879458 -0.161880 19 6 0 -0.339378 -3.803430 -0.053969 20 1 0 1.438820 -2.639541 0.588149 21 1 0 -0.515543 -4.452854 0.794130 22 8 0 -1.433059 -5.102892 -1.801234 23 8 0 1.904473 -2.146222 -2.143710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393814 0.000000 3 C 2.399675 2.729888 0.000000 4 C 1.403602 2.403234 1.388519 0.000000 5 H 1.086491 2.156240 3.378815 2.162362 0.000000 6 H 3.381840 3.809416 1.087673 2.141668 4.269742 7 H 2.138075 1.087481 3.810686 3.381178 2.461357 8 C 2.926264 2.549640 1.516448 2.527665 4.012118 9 H 3.804702 3.256366 2.151205 3.374874 4.880888 10 H 3.565769 3.330957 2.125844 3.050818 4.610529 11 C 2.500889 1.513533 2.556583 2.902142 3.470052 12 H 3.401997 2.162114 3.373335 3.873501 4.300647 13 H 2.898834 2.108161 3.209372 3.374589 3.745052 14 H 2.163211 3.384193 2.148778 1.086679 2.491432 15 C 2.969262 2.802796 3.859438 3.531556 3.121317 16 O 3.250754 3.595859 3.743405 3.342092 3.329407 17 C 3.461811 3.776706 2.972089 3.038120 3.895112 18 C 3.154657 2.981431 2.325054 2.860510 3.906663 19 C 2.825835 2.225688 3.009353 3.180380 3.452733 20 H 3.984521 3.701085 2.540868 3.488361 4.846447 21 H 3.516008 2.517987 3.696815 4.017798 4.166694 22 O 3.518774 3.270008 4.886225 4.381792 3.377643 23 O 4.329922 4.832693 3.491431 3.612861 4.711593 6 7 8 9 10 6 H 0.000000 7 H 4.884376 0.000000 8 C 2.219882 3.531730 0.000000 9 H 2.521820 4.138425 1.095212 0.000000 10 H 2.553757 4.276858 1.098257 1.742882 0.000000 11 C 3.539695 2.226509 1.551842 2.199432 2.181572 12 H 4.267279 2.505728 2.194471 2.343892 2.836411 13 H 4.154543 2.602566 2.182692 2.956085 2.298913 14 H 2.463961 4.270406 3.498345 4.282811 3.900267 15 C 4.576433 2.900731 4.331091 4.545890 5.377990 16 O 4.196635 3.965434 4.650032 4.876770 5.638515 17 C 3.150591 4.439430 3.975210 4.029037 4.925961 18 C 2.733947 3.713757 2.821904 2.705764 3.864060 19 C 3.760566 2.624214 3.116959 3.159281 4.207435 20 H 2.651684 4.483475 2.777507 2.276964 3.719024 21 H 4.474405 2.650599 3.359115 3.225196 4.410273 22 O 5.681830 2.959507 5.243912 5.519693 6.258474 23 O 3.303208 5.563406 4.679191 4.682260 5.505469 11 12 13 14 15 11 C 0.000000 12 H 1.094973 0.000000 13 H 1.098146 1.750559 0.000000 14 H 3.986229 4.958102 4.396260 0.000000 15 C 3.912835 4.100287 4.816654 4.027826 0.000000 16 O 4.641143 5.022702 5.543317 3.485133 1.400051 17 C 4.408933 4.803281 5.379274 3.205561 2.289483 18 C 3.236761 3.470550 4.290223 3.480520 2.320572 19 C 2.813814 2.862863 3.853810 3.961575 1.484109 20 H 3.528451 3.619653 4.570488 4.110744 3.335878 21 H 2.784277 2.418786 3.793164 4.905442 2.229481 22 O 4.536409 4.639409 5.311610 4.848027 1.193500 23 O 5.368082 5.820416 6.298109 3.475771 3.409905 16 17 18 19 20 16 O 0.000000 17 C 1.405830 0.000000 18 C 2.324798 1.479779 0.000000 19 C 2.325158 2.320895 1.393195 0.000000 20 H 3.313887 2.223439 1.081340 2.220122 0.000000 21 H 3.307214 3.320962 2.204903 1.082616 2.673961 22 O 2.268901 3.418704 3.488762 2.436734 4.474922 23 O 2.266669 1.189262 2.433409 3.485430 2.814827 21 22 23 21 H 0.000000 22 O 2.828480 0.000000 23 O 4.450611 4.471946 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 0.913481 -0.643199 1.469725 2 6 0 1.269832 -1.334474 0.313060 3 6 0 1.369450 1.393456 0.285422 4 6 0 0.971180 0.759136 1.454612 5 1 0 0.403121 -1.157298 2.279476 6 1 0 1.267820 2.473427 0.205630 7 1 0 1.096734 -2.407446 0.275902 8 6 0 2.382548 0.751143 -0.642307 9 1 0 2.199507 1.072757 -1.673108 10 1 0 3.372048 1.152918 -0.386112 11 6 0 2.404081 -0.796661 -0.532527 12 1 0 2.404472 -1.257505 -1.525799 13 1 0 3.335544 -1.120951 -0.049684 14 1 0 0.504380 1.331918 2.251411 15 6 0 -1.478212 -1.163790 -0.211138 16 8 0 -2.085987 -0.043916 0.369065 17 6 0 -1.550325 1.124531 -0.200282 18 6 0 -0.409505 0.717370 -1.050280 19 6 0 -0.358401 -0.674884 -1.053499 20 1 0 -0.051011 1.385444 -1.821290 21 1 0 0.010001 -1.287437 -1.866589 22 8 0 -1.848943 -2.273757 0.023330 23 8 0 -2.018493 2.194974 0.021786 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266773 0.8445704 0.6461016 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3340276134 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= 8.42D-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= 0.999960 0.006660 -0.001349 -0.005750 Ang= 1.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682341974 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000791279 0.000337179 0.000755021 2 6 -0.001513779 0.000585042 -0.001485066 3 6 0.001374308 -0.000832923 0.000968865 4 6 -0.000828288 -0.000261217 0.000715590 5 1 0.000725675 -0.000488918 -0.000370295 6 1 0.000284354 -0.000438406 -0.000800750 7 1 0.000382613 -0.000362304 0.000218935 8 6 0.001398091 0.001501094 -0.000069493 9 1 -0.000055924 0.000231945 0.000552939 10 1 -0.000477506 0.000233093 -0.000652161 11 6 -0.000159827 -0.000916744 0.000993439 12 1 -0.000272946 -0.000304068 -0.000133802 13 1 0.000273185 0.000313682 0.000359329 14 1 -0.000106219 -0.000131561 -0.000115460 15 6 0.008561585 0.011273380 0.002698490 16 8 -0.000978284 0.000141268 0.001364712 17 6 -0.015473986 -0.011704758 0.009468781 18 6 0.001001474 0.000744598 -0.001073277 19 6 0.001663475 -0.001359408 -0.000539362 20 1 -0.000319961 -0.000079284 0.000309629 21 1 -0.002099426 0.000718821 0.000161379 22 8 -0.008003096 -0.010854464 -0.004063147 23 8 0.015415760 0.011653955 -0.009264295 ------------------------------------------------------------------- Cartesian Forces: Max 0.015473986 RMS 0.004452315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021406291 RMS 0.002055303 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 23 24 28 29 32 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02967 -0.00124 0.00127 0.00700 0.00777 Eigenvalues --- 0.01265 0.01397 0.01486 0.01620 0.02200 Eigenvalues --- 0.02388 0.02473 0.02739 0.03020 0.03180 Eigenvalues --- 0.03707 0.03821 0.03831 0.03941 0.04115 Eigenvalues --- 0.04268 0.04343 0.04890 0.04955 0.05793 Eigenvalues --- 0.05941 0.06173 0.06267 0.07282 0.07604 Eigenvalues --- 0.08683 0.09598 0.10404 0.12161 0.12281 Eigenvalues --- 0.12627 0.13146 0.16918 0.17218 0.20623 Eigenvalues --- 0.22102 0.22289 0.22769 0.24923 0.25043 Eigenvalues --- 0.26609 0.26919 0.38437 0.38776 0.38965 Eigenvalues --- 0.39181 0.39222 0.39251 0.39361 0.39445 Eigenvalues --- 0.39517 0.39635 0.45211 0.49081 0.50742 Eigenvalues --- 0.61262 0.64928 0.72877 Eigenvectors required to have negative eigenvalues: R10 R6 D85 D31 D32 1 -0.60093 -0.53732 0.14522 -0.14150 -0.13740 D83 D37 D5 D2 D77 1 -0.13260 0.13240 0.12564 0.12334 -0.12274 RFO step: Lambda0=7.770455437D-06 Lambda=-1.68288066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.987 Iteration 1 RMS(Cart)= 0.08318386 RMS(Int)= 0.00372533 Iteration 2 RMS(Cart)= 0.00483759 RMS(Int)= 0.00109458 Iteration 3 RMS(Cart)= 0.00001225 RMS(Int)= 0.00109451 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63393 -0.00075 0.00000 0.00616 0.00541 2.63934 R2 2.65242 -0.00022 0.00000 -0.00356 -0.00445 2.64797 R3 2.05317 0.00001 0.00000 -0.00006 -0.00006 2.05311 R4 2.05504 0.00003 0.00000 0.00006 0.00006 2.05510 R5 2.86016 0.00134 0.00000 0.00838 0.00939 2.86955 R6 4.20594 0.00042 0.00000 -0.21085 -0.21104 3.99490 R7 2.62392 0.00032 0.00000 -0.00466 -0.00475 2.61917 R8 2.05540 0.00002 0.00000 -0.00078 -0.00078 2.05462 R9 2.86567 -0.00023 0.00000 -0.00624 -0.00599 2.85968 R10 4.39371 -0.00073 0.00000 0.12993 0.12968 4.52339 R11 2.05353 0.00001 0.00000 0.00091 0.00091 2.05443 R12 2.06965 0.00014 0.00000 0.00032 0.00032 2.06997 R13 2.07541 -0.00001 0.00000 0.00137 0.00137 2.07677 R14 2.93256 0.00159 0.00000 0.01280 0.01449 2.94704 R15 2.06920 0.00009 0.00000 0.00133 0.00133 2.07053 R16 2.07520 0.00005 0.00000 -0.00079 -0.00079 2.07440 R17 2.64571 -0.00094 0.00000 -0.03052 -0.03087 2.61485 R18 2.80456 0.00037 0.00000 0.01898 0.01940 2.82396 R19 2.25539 0.01399 0.00000 0.03485 0.03485 2.29023 R20 2.65663 -0.00019 0.00000 0.00080 0.00016 2.65679 R21 2.79638 -0.00077 0.00000 -0.02285 -0.02291 2.77346 R22 2.24738 0.02141 0.00000 0.05578 0.05578 2.30315 R23 2.63276 0.00075 0.00000 0.00075 0.00053 2.63329 R24 2.04344 -0.00002 0.00000 -0.00268 -0.00268 2.04076 R25 2.04585 0.00004 0.00000 0.00234 0.00234 2.04819 A1 2.06697 0.00012 0.00000 -0.00558 -0.00610 2.06087 A2 2.09891 -0.00001 0.00000 0.00109 0.00084 2.09975 A3 2.09449 -0.00020 0.00000 -0.00454 -0.00484 2.08964 A4 2.06804 0.00011 0.00000 -0.00096 -0.00190 2.06614 A5 2.07030 -0.00013 0.00000 -0.00759 -0.00816 2.06214 A6 1.74722 -0.00040 0.00000 0.00586 0.00616 1.75338 A7 2.03845 0.00012 0.00000 -0.01694 -0.01685 2.02159 A8 1.72640 -0.00002 0.00000 0.00124 0.00262 1.72901 A9 1.67087 0.00023 0.00000 0.04568 0.04404 1.71491 A10 2.08124 0.00013 0.00000 0.00956 0.00845 2.08969 A11 2.10978 -0.00030 0.00000 -0.00193 -0.00261 2.10718 A12 1.70261 -0.00039 0.00000 -0.01738 -0.01736 1.68526 A13 2.02429 0.00015 0.00000 0.01029 0.01100 2.03529 A14 1.74679 -0.00030 0.00000 -0.00227 -0.00096 1.74583 A15 1.60734 0.00073 0.00000 -0.02654 -0.02814 1.57920 A16 2.06835 0.00052 0.00000 0.01169 0.01229 2.08064 A17 2.09562 -0.00045 0.00000 -0.00864 -0.00916 2.08646 A18 2.09421 -0.00011 0.00000 -0.00159 -0.00182 2.09239 A19 1.91746 0.00012 0.00000 0.00566 0.00587 1.92333 A20 1.87995 -0.00009 0.00000 0.00044 0.00074 1.88069 A21 1.96975 -0.00008 0.00000 0.00000 -0.00082 1.96893 A22 1.83662 0.00007 0.00000 -0.00598 -0.00611 1.83051 A23 1.94098 -0.00009 0.00000 -0.00502 -0.00497 1.93602 A24 1.91333 0.00007 0.00000 0.00469 0.00513 1.91846 A25 1.96442 -0.00026 0.00000 0.00190 0.00173 1.96615 A26 1.93640 0.00010 0.00000 -0.00205 -0.00190 1.93449 A27 1.85988 0.00014 0.00000 0.00303 0.00301 1.86289 A28 1.93436 0.00022 0.00000 -0.00094 -0.00127 1.93309 A29 1.91496 -0.00013 0.00000 -0.00420 -0.00376 1.91120 A30 1.84862 -0.00006 0.00000 0.00237 0.00234 1.85096 A31 1.87472 -0.00014 0.00000 0.00915 0.00911 1.88383 A32 2.12661 0.00037 0.00000 0.00406 0.00384 2.13045 A33 2.28135 -0.00022 0.00000 -0.01399 -0.01407 2.26728 A34 1.90877 0.00044 0.00000 0.00536 0.00432 1.91308 A35 1.87307 0.00001 0.00000 0.00240 0.00177 1.87484 A36 2.12056 0.00082 0.00000 -0.00358 -0.00325 2.11731 A37 2.28950 -0.00083 0.00000 0.00118 0.00149 2.29099 A38 1.75165 -0.00012 0.00000 -0.04139 -0.04045 1.71119 A39 1.83781 0.00004 0.00000 -0.03087 -0.03388 1.80393 A40 1.54710 -0.00024 0.00000 -0.03949 -0.03687 1.51022 A41 1.88028 -0.00002 0.00000 0.01101 0.01122 1.89150 A42 2.08881 0.00007 0.00000 0.02709 0.02407 2.11288 A43 2.21880 0.00011 0.00000 0.01417 0.00976 2.22856 A44 1.67686 0.00028 0.00000 0.05742 0.05963 1.73650 A45 1.89818 0.00006 0.00000 0.04571 0.04194 1.94012 A46 1.61532 -0.00059 0.00000 -0.00283 -0.00093 1.61439 A47 1.87572 -0.00031 0.00000 -0.01685 -0.01782 1.85789 A48 2.09053 0.00004 0.00000 -0.02944 -0.03136 2.05917 A49 2.18909 0.00044 0.00000 -0.00556 -0.00778 2.18131 D1 -2.99708 0.00030 0.00000 -0.02140 -0.02102 -3.01810 D2 0.63852 0.00006 0.00000 0.03839 0.03833 0.67686 D3 -1.14680 0.00007 0.00000 -0.01665 -0.01477 -1.16157 D4 -0.08331 -0.00016 0.00000 -0.06643 -0.06672 -0.15003 D5 -2.73089 -0.00039 0.00000 -0.00664 -0.00737 -2.73826 D6 1.76697 -0.00039 0.00000 -0.06167 -0.06047 1.70651 D7 0.00936 0.00004 0.00000 -0.05862 -0.05874 -0.04938 D8 2.91263 -0.00015 0.00000 -0.05194 -0.05272 2.85991 D9 -2.90500 0.00046 0.00000 -0.01447 -0.01408 -2.91908 D10 -0.00174 0.00028 0.00000 -0.00779 -0.00806 -0.00980 D11 -0.69390 0.00013 0.00000 0.01285 0.01270 -0.68120 D12 -2.87277 -0.00004 0.00000 0.01424 0.01455 -2.85822 D13 1.40591 -0.00009 0.00000 0.01077 0.01106 1.41697 D14 2.93344 -0.00010 0.00000 0.06722 0.06645 2.99989 D15 0.75457 -0.00027 0.00000 0.06861 0.06830 0.82287 D16 -1.24993 -0.00032 0.00000 0.06514 0.06480 -1.18513 D17 1.13550 -0.00023 0.00000 0.04479 0.04388 1.17938 D18 -1.04337 -0.00040 0.00000 0.04618 0.04573 -0.99764 D19 -3.04787 -0.00045 0.00000 0.04272 0.04224 -3.00564 D20 -1.01186 0.00024 0.00000 0.10360 0.10307 -0.90879 D21 0.92186 0.00003 0.00000 0.11963 0.12195 1.04381 D22 -3.11168 0.00026 0.00000 0.12728 0.12750 -2.98418 D23 1.10394 0.00023 0.00000 0.10468 0.10368 1.20762 D24 3.03765 0.00002 0.00000 0.12070 0.12256 -3.12297 D25 -0.99589 0.00025 0.00000 0.12835 0.12811 -0.86777 D26 -3.11423 0.00041 0.00000 0.09805 0.09758 -3.01665 D27 -1.18051 0.00020 0.00000 0.11408 0.11647 -1.06405 D28 1.06913 0.00043 0.00000 0.12173 0.12201 1.19115 D29 2.97242 -0.00035 0.00000 -0.02662 -0.02749 2.94492 D30 0.06895 -0.00011 0.00000 -0.03231 -0.03251 0.03644 D31 -0.57205 -0.00035 0.00000 0.02656 0.02629 -0.54575 D32 2.80767 -0.00012 0.00000 0.02088 0.02127 2.82895 D33 1.12130 0.00021 0.00000 -0.01600 -0.01798 1.10331 D34 -1.78217 0.00044 0.00000 -0.02169 -0.02300 -1.80517 D35 2.63130 0.00010 0.00000 0.01902 0.01870 2.65000 D36 -1.66016 0.00019 0.00000 0.01509 0.01489 -1.64527 D37 0.45431 0.00018 0.00000 0.02128 0.02132 0.47563 D38 -0.90068 0.00009 0.00000 0.07051 0.07044 -0.83024 D39 1.09104 0.00019 0.00000 0.06658 0.06663 1.15767 D40 -3.07767 0.00017 0.00000 0.07277 0.07306 -3.00461 D41 0.88448 0.00015 0.00000 0.05599 0.05641 0.94089 D42 2.87620 0.00025 0.00000 0.05207 0.05260 2.92880 D43 -1.29251 0.00023 0.00000 0.05825 0.05904 -1.23348 D44 0.90447 0.00037 0.00000 0.10706 0.10627 1.01073 D45 -1.04643 0.00042 0.00000 0.11983 0.11726 -0.92916 D46 2.99791 0.00038 0.00000 0.12366 0.12281 3.12071 D47 -1.21805 0.00042 0.00000 0.10268 0.10261 -1.11544 D48 3.11424 0.00047 0.00000 0.11544 0.11361 -3.05534 D49 0.87539 0.00043 0.00000 0.11927 0.11915 0.99454 D50 3.02558 0.00014 0.00000 0.09822 0.09740 3.12298 D51 1.07468 0.00020 0.00000 0.11099 0.10840 1.18308 D52 -1.16417 0.00015 0.00000 0.11482 0.11394 -1.05023 D53 0.15402 -0.00033 0.00000 -0.03789 -0.03798 0.11604 D54 2.33400 -0.00022 0.00000 -0.03989 -0.04017 2.29383 D55 -1.91375 -0.00025 0.00000 -0.04009 -0.04033 -1.95408 D56 -2.01009 -0.00036 0.00000 -0.04149 -0.04128 -2.05137 D57 0.16990 -0.00026 0.00000 -0.04349 -0.04348 0.12642 D58 2.20533 -0.00028 0.00000 -0.04369 -0.04364 2.16169 D59 2.24942 -0.00044 0.00000 -0.03408 -0.03400 2.21541 D60 -1.85378 -0.00034 0.00000 -0.03607 -0.03620 -1.88998 D61 0.18165 -0.00036 0.00000 -0.03628 -0.03636 0.14529 D62 0.14766 0.00026 0.00000 -0.06403 -0.06508 0.08258 D63 -3.02464 0.00051 0.00000 -0.08823 -0.08994 -3.11459 D64 1.85770 -0.00027 0.00000 0.10215 0.09980 1.95750 D65 -0.09484 -0.00037 0.00000 0.03510 0.03595 -0.05889 D66 -2.74196 -0.00079 0.00000 0.12755 0.12641 -2.61555 D67 -1.24948 -0.00056 0.00000 0.12877 0.12679 -1.12269 D68 3.08117 -0.00066 0.00000 0.06173 0.06293 -3.13908 D69 0.43405 -0.00108 0.00000 0.15417 0.15339 0.58744 D70 -0.14264 -0.00007 0.00000 0.06754 0.06850 -0.07415 D71 2.98844 0.00013 0.00000 0.06779 0.06926 3.05770 D72 -1.83696 -0.00023 0.00000 0.00208 0.00452 -1.83244 D73 0.08083 -0.00024 0.00000 -0.04511 -0.04531 0.03551 D74 2.79887 0.00011 0.00000 0.06650 0.06733 2.86620 D75 1.31654 -0.00046 0.00000 0.00183 0.00369 1.32022 D76 -3.04886 -0.00047 0.00000 -0.04535 -0.04615 -3.09501 D77 -0.33082 -0.00012 0.00000 0.06625 0.06650 -0.26432 D78 0.06935 0.00002 0.00000 -0.12556 -0.12669 -0.05734 D79 1.86616 0.00022 0.00000 -0.04945 -0.04937 1.81680 D80 -1.80537 0.00051 0.00000 -0.15745 -0.15681 -1.96218 D81 -1.78862 0.00015 0.00000 -0.07075 -0.07203 -1.86065 D82 0.00819 0.00035 0.00000 0.00536 0.00529 0.01348 D83 2.61984 0.00064 0.00000 -0.10264 -0.10215 2.51769 D84 1.81734 -0.00022 0.00000 -0.19711 -0.19888 1.61847 D85 -2.66903 -0.00002 0.00000 -0.12100 -0.12156 -2.79059 D86 -0.05738 0.00027 0.00000 -0.22900 -0.22900 -0.28638 Item Value Threshold Converged? Maximum Force 0.021406 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.327220 0.001800 NO RMS Displacement 0.083219 0.001200 NO Predicted change in Energy=-1.303059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.224384 -1.858378 -0.777008 2 6 0 -2.206942 -2.742640 0.303956 3 6 0 -0.304771 -0.779687 0.188241 4 6 0 -1.227215 -0.876058 -0.841721 5 1 0 -2.818256 -2.082136 -1.658849 6 1 0 0.575238 -0.152770 0.067024 7 1 0 -2.904087 -3.577298 0.300338 8 6 0 -0.688290 -1.142820 1.606358 9 1 0 0.191578 -1.489387 2.159153 10 1 0 -0.996847 -0.219833 2.116893 11 6 0 -1.837125 -2.195447 1.671312 12 1 0 -1.580721 -3.008114 2.360030 13 1 0 -2.741718 -1.725990 2.079140 14 1 0 -1.050526 -0.352373 -1.777911 15 6 0 -0.679758 -4.199467 -1.509803 16 8 0 0.209680 -3.512121 -2.316730 17 6 0 1.100873 -2.775919 -1.516495 18 6 0 0.677111 -2.940689 -0.121044 19 6 0 -0.419818 -3.799620 -0.093571 20 1 0 1.336448 -2.685531 0.695289 21 1 0 -0.620582 -4.526375 0.685056 22 8 0 -1.531752 -4.929734 -1.967640 23 8 0 2.030528 -2.158803 -2.006726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396676 0.000000 3 C 2.404204 2.735842 0.000000 4 C 1.401245 2.399285 1.386006 0.000000 5 H 1.086461 2.159300 3.380196 2.157252 0.000000 6 H 3.385169 3.808423 1.087260 2.144248 4.268125 7 H 2.139475 1.087510 3.820424 3.378298 2.466027 8 C 2.924387 2.561636 1.513277 2.520851 4.010068 9 H 3.820218 3.281051 2.152796 3.375558 4.897713 10 H 3.544903 3.334010 2.124171 3.039259 4.587149 11 C 2.501571 1.518502 2.559685 2.903121 3.473533 12 H 3.402529 2.165657 3.363125 3.862880 4.305847 13 H 2.905639 2.114436 3.226407 3.398166 3.755697 14 H 2.155876 3.374143 2.145810 1.087160 2.476111 15 C 2.898888 2.782868 3.836517 3.433815 3.013051 16 O 3.321186 3.646938 3.742424 3.345018 3.412632 17 C 3.527897 3.775816 2.977735 3.079737 3.982609 18 C 3.165495 2.921919 2.393675 2.899747 3.914020 19 C 2.737145 2.114011 3.035235 3.123913 3.339514 20 H 3.940985 3.565391 2.565724 3.494132 4.813275 21 H 3.439189 2.417331 3.792656 4.002982 4.037075 22 O 3.366091 3.224811 4.834894 4.218142 3.139946 23 O 4.439227 4.861714 3.489049 3.689926 4.861852 6 7 8 9 10 6 H 0.000000 7 H 4.887487 0.000000 8 C 2.224017 3.541487 0.000000 9 H 2.512120 4.171056 1.095381 0.000000 10 H 2.584166 4.267319 1.098981 1.739514 0.000000 11 C 3.544822 2.219795 1.559508 2.202759 2.192638 12 H 4.249592 2.513484 2.200859 2.342633 2.859115 13 H 4.186386 2.572516 2.186362 2.943911 2.305322 14 H 2.467131 4.260862 3.494180 4.282067 3.897428 15 C 4.520747 2.934509 4.365045 4.643813 5.393603 16 O 4.135354 4.068026 4.670177 4.911752 5.652599 17 C 3.108815 4.470212 3.952256 3.999046 4.912791 18 C 2.796111 3.661669 2.842634 2.746146 3.900456 19 C 3.783575 2.525110 3.165505 3.284166 4.246644 20 H 2.718278 4.351249 2.703621 2.210064 3.680338 21 H 4.576065 2.502629 3.507396 3.472155 4.553903 22 O 5.603450 2.975921 5.274998 5.642364 6.257212 23 O 3.231482 5.628952 4.634497 4.602651 5.470725 11 12 13 14 15 11 C 0.000000 12 H 1.095675 0.000000 13 H 1.097726 1.752329 0.000000 14 H 3.989085 4.945364 4.429875 0.000000 15 C 3.933839 4.148092 4.821854 3.874207 0.000000 16 O 4.671993 5.033055 5.587905 3.444191 1.383718 17 C 4.373888 4.719355 5.366232 3.251220 2.279732 18 C 3.176367 3.355307 4.243194 3.525524 2.313929 19 C 2.774336 2.827425 3.796292 3.888227 1.494376 20 H 3.356243 3.374211 4.412165 4.154274 3.349555 21 H 2.808185 2.456119 3.779530 4.865527 2.219860 22 O 4.561968 4.735372 5.301360 4.606497 1.211940 23 O 5.337419 5.729835 6.297298 3.578888 3.428832 16 17 18 19 20 16 O 0.000000 17 C 1.405914 0.000000 18 C 2.316476 1.467653 0.000000 19 C 2.328382 2.320599 1.393475 0.000000 20 H 3.320409 2.226130 1.079921 2.224402 0.000000 21 H 3.275480 3.297625 2.201864 1.083854 2.686778 22 O 2.272461 3.431205 3.499328 2.454728 4.511563 23 O 2.289773 1.218777 2.449261 3.515202 2.839027 21 22 23 21 H 0.000000 22 O 2.833677 0.000000 23 O 4.458640 4.513250 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 0.924042 -0.807363 1.380759 2 6 0 1.277351 -1.343998 0.140638 3 6 0 1.341840 1.372702 0.457202 4 6 0 0.931365 0.586683 1.522424 5 1 0 0.415608 -1.421251 2.119022 6 1 0 1.180000 2.447455 0.486321 7 1 0 1.161546 -2.414602 -0.011264 8 6 0 2.384142 0.870289 -0.518090 9 1 0 2.235397 1.330452 -1.500935 10 1 0 3.363563 1.236781 -0.180187 11 6 0 2.408288 -0.685068 -0.629194 12 1 0 2.400454 -0.999585 -1.678728 13 1 0 3.345144 -1.068340 -0.204452 14 1 0 0.419508 1.042476 2.366327 15 6 0 -1.476115 -1.143890 -0.209696 16 8 0 -2.122493 -0.035010 0.307272 17 6 0 -1.548002 1.134684 -0.220338 18 6 0 -0.405266 0.728680 -1.046970 19 6 0 -0.334535 -0.662998 -1.045577 20 1 0 0.041397 1.411732 -1.754191 21 1 0 -0.031474 -1.270601 -1.890391 22 8 0 -1.809804 -2.273789 0.074522 23 8 0 -2.011428 2.234693 0.025898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234920 0.8491207 0.6453355 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2535048997 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= 8.61D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 -0.026892 0.002834 -0.003413 Ang= -3.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681102767 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401155 0.002921614 -0.002420308 2 6 0.000619058 -0.001718370 0.002974753 3 6 0.001663763 -0.004292668 0.002117897 4 6 -0.001685524 0.001747418 -0.002365233 5 1 -0.000031531 -0.000147363 0.000218714 6 1 -0.000008771 -0.000150369 -0.000744914 7 1 0.000105440 -0.000354408 -0.000634509 8 6 -0.000199252 -0.000240031 0.001179582 9 1 -0.000111474 0.000513464 0.000011884 10 1 -0.001338127 -0.000153161 -0.000868850 11 6 0.001140509 0.001606920 0.000302060 12 1 -0.000130680 -0.000151049 -0.000514482 13 1 0.000308207 0.000061449 0.000135374 14 1 -0.000234397 0.000517956 0.000347581 15 6 -0.013096851 -0.008984880 -0.004424834 16 8 -0.000026980 0.003271379 -0.002369754 17 6 0.020639290 0.012033836 -0.008486895 18 6 0.001535711 0.007384292 0.000597760 19 6 -0.002729500 -0.006807061 -0.001858237 20 1 0.001740173 -0.002200052 -0.000933129 21 1 -0.001596676 0.001546936 0.001312430 22 8 0.013090949 0.007125368 0.006361847 23 8 -0.020054491 -0.013531221 0.010061261 ------------------------------------------------------------------- Cartesian Forces: Max 0.020639290 RMS 0.005496051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026195892 RMS 0.002524214 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03015 -0.00192 0.00252 0.00688 0.00971 Eigenvalues --- 0.01254 0.01401 0.01484 0.01614 0.02191 Eigenvalues --- 0.02388 0.02481 0.02733 0.03005 0.03186 Eigenvalues --- 0.03703 0.03817 0.03829 0.03939 0.04122 Eigenvalues --- 0.04275 0.04339 0.04803 0.04971 0.05792 Eigenvalues --- 0.05912 0.06169 0.06269 0.07281 0.07599 Eigenvalues --- 0.08680 0.09575 0.10389 0.12001 0.12300 Eigenvalues --- 0.12627 0.13134 0.16916 0.17189 0.20620 Eigenvalues --- 0.22079 0.22223 0.22737 0.24927 0.25059 Eigenvalues --- 0.26541 0.26925 0.38437 0.38776 0.38965 Eigenvalues --- 0.39180 0.39221 0.39250 0.39361 0.39445 Eigenvalues --- 0.39517 0.39635 0.45193 0.49026 0.50693 Eigenvalues --- 0.61270 0.64938 0.73885 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D31 D37 1 0.57400 0.56175 0.14559 0.13756 -0.13649 D32 D85 D2 D5 D69 1 0.13493 -0.12988 -0.12763 -0.12386 -0.12332 RFO step: Lambda0=2.351946924D-04 Lambda=-4.28880096D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07678146 RMS(Int)= 0.00302465 Iteration 2 RMS(Cart)= 0.00391851 RMS(Int)= 0.00078307 Iteration 3 RMS(Cart)= 0.00000831 RMS(Int)= 0.00078304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63934 0.00346 0.00000 0.00148 0.00206 2.64139 R2 2.64797 -0.00065 0.00000 0.00668 0.00708 2.65505 R3 2.05311 -0.00013 0.00000 0.00005 0.00005 2.05316 R4 2.05510 0.00021 0.00000 0.00102 0.00102 2.05611 R5 2.86955 0.00033 0.00000 0.00766 0.00729 2.87684 R6 3.99490 -0.00008 0.00000 0.08597 0.08565 4.08055 R7 2.61917 0.00200 0.00000 -0.00157 -0.00180 2.61738 R8 2.05462 -0.00001 0.00000 0.00026 0.00026 2.05488 R9 2.85968 0.00021 0.00000 -0.00547 -0.00498 2.85470 R10 4.52339 -0.00083 0.00000 0.09159 0.09151 4.61490 R11 2.05443 -0.00009 0.00000 -0.00072 -0.00072 2.05371 R12 2.06997 -0.00025 0.00000 -0.00237 -0.00237 2.06760 R13 2.07677 -0.00016 0.00000 -0.00068 -0.00068 2.07609 R14 2.94704 -0.00125 0.00000 -0.00408 -0.00393 2.94311 R15 2.07053 -0.00024 0.00000 -0.00035 -0.00035 2.07017 R16 2.07440 -0.00018 0.00000 -0.00138 -0.00138 2.07302 R17 2.61485 0.00264 0.00000 0.01893 0.01903 2.63387 R18 2.82396 -0.00059 0.00000 -0.00316 -0.00352 2.82044 R19 2.29023 -0.01590 0.00000 -0.03737 -0.03737 2.25287 R20 2.65679 0.00048 0.00000 0.01202 0.01246 2.66926 R21 2.77346 -0.00090 0.00000 -0.00309 -0.00292 2.77054 R22 2.30315 -0.02620 0.00000 -0.06113 -0.06113 2.24202 R23 2.63329 0.00438 0.00000 0.00398 0.00325 2.63654 R24 2.04076 -0.00016 0.00000 0.00005 0.00005 2.04081 R25 2.04819 0.00020 0.00000 -0.00095 -0.00095 2.04724 A1 2.06087 0.00005 0.00000 0.00385 0.00341 2.06428 A2 2.09975 -0.00023 0.00000 -0.00830 -0.00807 2.09168 A3 2.08964 0.00019 0.00000 -0.00005 -0.00006 2.08958 A4 2.06614 -0.00009 0.00000 0.00246 0.00229 2.06843 A5 2.06214 -0.00058 0.00000 0.01076 0.01001 2.07216 A6 1.75338 0.00052 0.00000 -0.00124 -0.00136 1.75202 A7 2.02159 0.00057 0.00000 0.00097 0.00161 2.02321 A8 1.72901 -0.00042 0.00000 -0.01355 -0.01293 1.71609 A9 1.71491 0.00010 0.00000 -0.01188 -0.01255 1.70236 A10 2.08969 -0.00078 0.00000 -0.01704 -0.01656 2.07313 A11 2.10718 0.00016 0.00000 -0.00656 -0.00756 2.09961 A12 1.68526 0.00108 0.00000 0.02071 0.02064 1.70590 A13 2.03529 0.00037 0.00000 0.02097 0.02155 2.05684 A14 1.74583 -0.00035 0.00000 -0.02162 -0.02109 1.72474 A15 1.57920 0.00004 0.00000 0.00895 0.00836 1.58756 A16 2.08064 -0.00069 0.00000 -0.00633 -0.00747 2.07317 A17 2.08646 0.00051 0.00000 0.00184 0.00239 2.08886 A18 2.09239 0.00020 0.00000 0.00507 0.00558 2.09797 A19 1.92333 -0.00016 0.00000 0.00557 0.00647 1.92980 A20 1.88069 -0.00009 0.00000 -0.01222 -0.01176 1.86893 A21 1.96893 0.00028 0.00000 -0.00353 -0.00625 1.96268 A22 1.83051 0.00036 0.00000 0.01722 0.01694 1.84745 A23 1.93602 0.00008 0.00000 0.01172 0.01243 1.94845 A24 1.91846 -0.00048 0.00000 -0.01825 -0.01760 1.90086 A25 1.96615 0.00030 0.00000 0.01389 0.01038 1.97652 A26 1.93449 -0.00033 0.00000 -0.01308 -0.01205 1.92244 A27 1.86289 0.00002 0.00000 -0.00072 0.00034 1.86323 A28 1.93309 0.00017 0.00000 0.00948 0.01061 1.94370 A29 1.91120 -0.00028 0.00000 -0.00596 -0.00498 1.90622 A30 1.85096 0.00009 0.00000 -0.00521 -0.00577 1.84519 A31 1.88383 0.00001 0.00000 -0.00140 -0.00361 1.88022 A32 2.13045 0.00009 0.00000 0.00549 0.00591 2.13636 A33 2.26728 -0.00007 0.00000 -0.00110 -0.00069 2.26660 A34 1.91308 -0.00005 0.00000 -0.00796 -0.00923 1.90385 A35 1.87484 0.00051 0.00000 -0.00309 -0.00401 1.87082 A36 2.11731 -0.00088 0.00000 -0.00543 -0.00500 2.11231 A37 2.29099 0.00037 0.00000 0.00864 0.00907 2.30006 A38 1.71119 0.00026 0.00000 -0.08248 -0.08031 1.63089 A39 1.80393 -0.00011 0.00000 0.00997 0.00765 1.81158 A40 1.51022 0.00062 0.00000 0.04781 0.04757 1.55780 A41 1.89150 -0.00011 0.00000 0.00573 0.00480 1.89630 A42 2.11288 -0.00020 0.00000 -0.00288 -0.00166 2.11122 A43 2.22856 0.00005 0.00000 0.00167 0.00133 2.22989 A44 1.73650 0.00099 0.00000 0.04490 0.04526 1.78176 A45 1.94012 -0.00079 0.00000 -0.02973 -0.03149 1.90863 A46 1.61439 -0.00008 0.00000 -0.04270 -0.04154 1.57285 A47 1.85789 -0.00044 0.00000 -0.00171 -0.00126 1.85663 A48 2.05917 0.00043 0.00000 0.01217 0.01259 2.07176 A49 2.18131 0.00004 0.00000 0.01269 0.01110 2.19241 D1 -3.01810 0.00007 0.00000 0.00584 0.00633 -3.01177 D2 0.67686 0.00009 0.00000 -0.02135 -0.02143 0.65543 D3 -1.16157 -0.00015 0.00000 -0.01018 -0.00908 -1.17065 D4 -0.15003 0.00015 0.00000 -0.01238 -0.01216 -0.16219 D5 -2.73826 0.00018 0.00000 -0.03956 -0.03992 -2.77817 D6 1.70651 -0.00006 0.00000 -0.02840 -0.02757 1.67894 D7 -0.04938 0.00010 0.00000 -0.02180 -0.02161 -0.07098 D8 2.85991 0.00019 0.00000 -0.01832 -0.01842 2.84149 D9 -2.91908 0.00008 0.00000 -0.00235 -0.00185 -2.92093 D10 -0.00980 0.00017 0.00000 0.00113 0.00134 -0.00845 D11 -0.68120 -0.00013 0.00000 0.10665 0.10695 -0.57426 D12 -2.85822 -0.00033 0.00000 0.09379 0.09449 -2.76373 D13 1.41697 -0.00028 0.00000 0.10703 0.10718 1.52414 D14 2.99989 0.00008 0.00000 0.07978 0.07977 3.07966 D15 0.82287 -0.00011 0.00000 0.06692 0.06732 0.89018 D16 -1.18513 -0.00007 0.00000 0.08017 0.08000 -1.10513 D17 1.17938 0.00036 0.00000 0.10140 0.10080 1.28018 D18 -0.99764 0.00016 0.00000 0.08853 0.08834 -0.90930 D19 -3.00564 0.00021 0.00000 0.10178 0.10103 -2.90461 D20 -0.90879 0.00021 0.00000 0.08354 0.08405 -0.82474 D21 1.04381 -0.00007 0.00000 0.09338 0.09297 1.13678 D22 -2.98418 -0.00036 0.00000 0.07388 0.07471 -2.90947 D23 1.20762 0.00013 0.00000 0.08154 0.08210 1.28972 D24 -3.12297 -0.00015 0.00000 0.09139 0.09102 -3.03195 D25 -0.86777 -0.00043 0.00000 0.07188 0.07276 -0.79501 D26 -3.01665 0.00064 0.00000 0.07611 0.07761 -2.93903 D27 -1.06405 0.00036 0.00000 0.08596 0.08653 -0.97751 D28 1.19115 0.00008 0.00000 0.06645 0.06828 1.25943 D29 2.94492 0.00016 0.00000 -0.02455 -0.02475 2.92017 D30 0.03644 0.00003 0.00000 -0.02760 -0.02751 0.00893 D31 -0.54575 -0.00060 0.00000 -0.02914 -0.02881 -0.57457 D32 2.82895 -0.00073 0.00000 -0.03218 -0.03158 2.79737 D33 1.10331 0.00012 0.00000 -0.00714 -0.00790 1.09542 D34 -1.80517 -0.00001 0.00000 -0.01019 -0.01066 -1.81583 D35 2.65000 0.00106 0.00000 0.13198 0.13154 2.78154 D36 -1.64527 0.00135 0.00000 0.14856 0.14844 -1.49683 D37 0.47563 0.00087 0.00000 0.11496 0.11487 0.59050 D38 -0.83024 0.00010 0.00000 0.12042 0.12026 -0.70998 D39 1.15767 0.00040 0.00000 0.13699 0.13716 1.29484 D40 -3.00461 -0.00009 0.00000 0.10340 0.10359 -2.90102 D41 0.94089 -0.00024 0.00000 0.10302 0.10326 1.04415 D42 2.92880 0.00006 0.00000 0.11960 0.12016 3.04897 D43 -1.23348 -0.00042 0.00000 0.08600 0.08659 -1.14689 D44 1.01073 -0.00042 0.00000 0.07047 0.07097 1.08170 D45 -0.92916 -0.00036 0.00000 0.08750 0.08820 -0.84097 D46 3.12071 -0.00055 0.00000 0.07256 0.07243 -3.09004 D47 -1.11544 0.00018 0.00000 0.08778 0.08789 -1.02755 D48 -3.05534 0.00024 0.00000 0.10481 0.10512 -2.95022 D49 0.99454 0.00005 0.00000 0.08987 0.08935 1.08389 D50 3.12298 -0.00017 0.00000 0.06673 0.06645 -3.09375 D51 1.18308 -0.00010 0.00000 0.08375 0.08368 1.26676 D52 -1.05023 -0.00029 0.00000 0.06881 0.06791 -0.98231 D53 0.11604 -0.00003 0.00000 -0.14074 -0.14076 -0.02472 D54 2.29383 -0.00010 0.00000 -0.14024 -0.14053 2.15330 D55 -1.95408 -0.00007 0.00000 -0.14462 -0.14439 -2.09847 D56 -2.05137 -0.00010 0.00000 -0.15444 -0.15420 -2.20557 D57 0.12642 -0.00017 0.00000 -0.15394 -0.15397 -0.02755 D58 2.16169 -0.00013 0.00000 -0.15832 -0.15783 2.00386 D59 2.21541 -0.00029 0.00000 -0.17139 -0.17147 2.04394 D60 -1.88998 -0.00036 0.00000 -0.17089 -0.17124 -2.06123 D61 0.14529 -0.00033 0.00000 -0.17527 -0.17510 -0.02981 D62 0.08258 0.00085 0.00000 0.09648 0.09601 0.17858 D63 -3.11459 0.00137 0.00000 0.14752 0.14714 -2.96745 D64 1.95750 -0.00124 0.00000 -0.08819 -0.08962 1.86788 D65 -0.05889 -0.00063 0.00000 -0.07342 -0.07332 -0.13220 D66 -2.61555 -0.00067 0.00000 -0.10953 -0.10901 -2.72456 D67 -1.12269 -0.00182 0.00000 -0.14486 -0.14614 -1.26883 D68 -3.13908 -0.00121 0.00000 -0.13010 -0.12983 3.01427 D69 0.58744 -0.00125 0.00000 -0.16621 -0.16553 0.42191 D70 -0.07415 -0.00070 0.00000 -0.08216 -0.08157 -0.15572 D71 3.05770 -0.00057 0.00000 -0.07083 -0.07020 2.98750 D72 -1.83244 0.00034 0.00000 0.05447 0.05564 -1.77680 D73 0.03551 0.00029 0.00000 0.03448 0.03441 0.06992 D74 2.86620 -0.00051 0.00000 0.04847 0.04847 2.91467 D75 1.32022 0.00020 0.00000 0.04171 0.04269 1.36291 D76 -3.09501 0.00015 0.00000 0.02172 0.02147 -3.07354 D77 -0.26432 -0.00065 0.00000 0.03571 0.03553 -0.22880 D78 -0.05734 -0.00015 0.00000 -0.10046 -0.09865 -0.15599 D79 1.81680 0.00043 0.00000 -0.06223 -0.06083 1.75596 D80 -1.96218 0.00062 0.00000 -0.02364 -0.02176 -1.98394 D81 -1.86065 -0.00035 0.00000 -0.01538 -0.01482 -1.87547 D82 0.01348 0.00023 0.00000 0.02285 0.02300 0.03648 D83 2.51769 0.00042 0.00000 0.06144 0.06207 2.57976 D84 1.61847 0.00058 0.00000 -0.02961 -0.02949 1.58897 D85 -2.79059 0.00116 0.00000 0.00862 0.00833 -2.78226 D86 -0.28638 0.00135 0.00000 0.04722 0.04740 -0.23898 Item Value Threshold Converged? Maximum Force 0.026196 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.319751 0.001800 NO RMS Displacement 0.076891 0.001200 NO Predicted change in Energy=-3.585882D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260322 -1.839906 -0.748570 2 6 0 -2.228146 -2.720128 0.336750 3 6 0 -0.301534 -0.786592 0.157013 4 6 0 -1.241666 -0.878238 -0.855968 5 1 0 -2.878041 -2.069109 -1.612481 6 1 0 0.597025 -0.198644 -0.014262 7 1 0 -2.940476 -3.542258 0.359997 8 6 0 -0.690606 -1.080579 1.586778 9 1 0 0.194019 -1.320182 2.184396 10 1 0 -1.095020 -0.150424 2.008948 11 6 0 -1.773449 -2.195064 1.691420 12 1 0 -1.433797 -3.023544 2.322572 13 1 0 -2.663203 -1.788563 2.187904 14 1 0 -1.073621 -0.375964 -1.804950 15 6 0 -0.667235 -4.183185 -1.577170 16 8 0 0.208004 -3.396906 -2.324407 17 6 0 1.123318 -2.767807 -1.451699 18 6 0 0.659871 -3.018561 -0.083556 19 6 0 -0.454209 -3.856772 -0.136451 20 1 0 1.298195 -2.819659 0.764540 21 1 0 -0.724935 -4.594131 0.609647 22 8 0 -1.424409 -4.953016 -2.082449 23 8 0 2.058902 -2.171959 -1.872713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397765 0.000000 3 C 2.401334 2.735452 0.000000 4 C 1.404991 2.405884 1.385056 0.000000 5 H 1.086486 2.155387 3.378513 2.160604 0.000000 6 H 3.376001 3.802984 1.087395 2.133332 4.257820 7 H 2.142319 1.088049 3.820852 3.385487 2.462668 8 C 2.914522 2.571910 1.510640 2.512293 3.999665 9 H 3.859559 3.352689 2.154198 3.391212 4.941125 10 H 3.437468 3.268578 2.112816 2.959554 4.469370 11 C 2.513312 1.522358 2.550438 2.916507 3.485936 12 H 3.393532 2.160218 3.312947 3.839579 4.299004 13 H 2.964428 2.117512 3.271994 3.480606 3.816777 14 H 2.160400 3.378597 2.148030 1.086778 2.481878 15 C 2.952195 2.870552 3.831184 3.431148 3.059121 16 O 3.316646 3.670778 3.637418 3.256002 3.434175 17 C 3.578325 3.799096 2.922904 3.085209 4.065083 18 C 3.218540 2.933660 2.442101 2.965375 3.969369 19 C 2.775695 2.159336 3.087950 3.163773 3.354008 20 H 3.989043 3.553589 2.657363 3.584140 4.863590 21 H 3.433354 2.417850 3.857654 4.027766 3.993676 22 O 3.488472 3.388850 4.861597 4.259281 3.263562 23 O 4.475450 4.853967 3.407446 3.687986 4.944867 6 7 8 9 10 6 H 0.000000 7 H 4.881981 0.000000 8 C 2.235874 3.553416 0.000000 9 H 2.500871 4.253364 1.094129 0.000000 10 H 2.637938 4.198724 1.098620 1.749496 0.000000 11 C 3.537541 2.224763 1.557426 2.208930 2.177531 12 H 4.191073 2.528012 2.206545 2.360152 2.909974 13 H 4.243403 2.548248 2.180306 2.895360 2.274802 14 H 2.455415 4.265860 3.485255 4.291076 3.820621 15 C 4.462914 3.054673 4.431397 4.804989 5.413538 16 O 3.964466 4.140057 4.633599 4.964099 5.569154 17 C 2.990620 4.516241 3.920382 4.022486 4.873170 18 C 2.821469 3.665173 2.893023 2.871431 3.960357 19 C 3.808140 2.554780 3.276073 3.498688 4.330172 20 H 2.822745 4.318812 2.766912 2.341714 3.794844 21 H 4.632186 2.465235 3.647055 3.747406 4.673493 22 O 5.564859 3.202224 5.384929 5.832903 6.317667 23 O 3.079757 5.644156 4.551811 4.545706 5.394546 11 12 13 14 15 11 C 0.000000 12 H 1.095489 0.000000 13 H 1.096996 1.747785 0.000000 14 H 4.002935 4.916894 4.523836 0.000000 15 C 3.982464 4.140093 4.888137 3.835618 0.000000 16 O 4.636534 4.942603 5.584939 3.322423 1.393786 17 C 4.312597 4.566110 5.342599 3.266839 2.285852 18 C 3.122457 3.189502 4.208949 3.598821 2.312670 19 C 2.800497 2.775006 3.815727 3.909423 1.492514 20 H 3.268674 3.151637 4.333797 4.266080 3.347496 21 H 2.832868 2.429679 3.757524 4.872863 2.225842 22 O 4.687240 4.809070 5.457498 4.598856 1.192166 23 O 5.233594 5.524904 6.239702 3.611495 3.400618 16 17 18 19 20 16 O 0.000000 17 C 1.412510 0.000000 18 C 2.317054 1.466109 0.000000 19 C 2.331770 2.324718 1.395196 0.000000 20 H 3.326157 2.223733 1.079948 2.226727 0.000000 21 H 3.303391 3.316722 2.209217 1.083352 2.695515 22 O 2.268214 3.415245 3.475904 2.435148 4.479859 23 O 2.265027 1.186426 2.423862 3.488399 2.820159 21 22 23 21 H 0.000000 22 O 2.804539 0.000000 23 O 4.447333 4.462256 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 0.959199 -0.888407 1.364488 2 6 0 1.285840 -1.393790 0.102886 3 6 0 1.355334 1.313090 0.491049 4 6 0 0.954963 0.505259 1.542473 5 1 0 0.460811 -1.525629 2.089753 6 1 0 1.158344 2.381034 0.546879 7 1 0 1.171907 -2.461229 -0.074440 8 6 0 2.422050 0.841527 -0.469043 9 1 0 2.364887 1.396738 -1.410101 10 1 0 3.393030 1.101568 -0.025713 11 6 0 2.371101 -0.696936 -0.705925 12 1 0 2.259466 -0.933470 -1.769732 13 1 0 3.326840 -1.141024 -0.401380 14 1 0 0.446238 0.936678 2.400472 15 6 0 -1.555491 -1.088867 -0.169005 16 8 0 -2.064297 0.076596 0.401480 17 6 0 -1.475003 1.194778 -0.229064 18 6 0 -0.399771 0.690647 -1.088833 19 6 0 -0.408965 -0.703782 -1.043524 20 1 0 0.062328 1.325226 -1.830495 21 1 0 -0.130318 -1.363270 -1.856595 22 8 0 -2.013757 -2.165259 0.060411 23 8 0 -1.868080 2.293945 -0.017100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2230769 0.8404907 0.6458470 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.4663547028 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= 8.54D-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= 0.999785 -0.004825 -0.004332 0.019672 Ang= -2.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.681637434 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.000644108 -0.003203266 0.000580177 2 6 -0.002282152 0.004370074 0.000023887 3 6 0.000663797 0.000484282 -0.001962660 4 6 0.001492174 -0.000430860 0.001127330 5 1 -0.000491908 0.000372887 0.000027756 6 1 -0.000025256 0.000339143 0.001500847 7 1 0.000186034 0.000135698 -0.000236413 8 6 -0.000786956 -0.000317958 -0.001327179 9 1 -0.000168846 -0.000257549 0.000512876 10 1 0.000680303 0.000289096 0.000123669 11 6 -0.000618069 -0.002688526 -0.001077419 12 1 0.000555029 -0.000040384 0.000140649 13 1 -0.000109148 -0.000130334 0.000111652 14 1 0.000140116 -0.000191390 -0.000005674 15 6 0.010381162 0.010398898 0.006480851 16 8 -0.002096305 -0.002566327 0.001347521 17 6 -0.021257432 -0.011480179 0.006391918 18 6 -0.004498443 0.001060620 0.001882631 19 6 0.005792967 -0.000073568 -0.000432328 20 1 0.000687006 -0.000683546 0.000314019 21 1 -0.000573807 0.000867747 0.000699208 22 8 -0.010959752 -0.010136819 -0.007187321 23 8 0.022645379 0.013882261 -0.009036000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022645379 RMS 0.005486735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028036601 RMS 0.002637545 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03003 -0.00178 0.00238 0.00560 0.01032 Eigenvalues --- 0.01225 0.01341 0.01480 0.01639 0.02142 Eigenvalues --- 0.02398 0.02481 0.02727 0.02997 0.03205 Eigenvalues --- 0.03696 0.03797 0.03858 0.03919 0.04110 Eigenvalues --- 0.04266 0.04344 0.04787 0.04963 0.05793 Eigenvalues --- 0.05943 0.06152 0.06288 0.07257 0.07576 Eigenvalues --- 0.08661 0.09569 0.10374 0.11919 0.12304 Eigenvalues --- 0.12585 0.13100 0.16954 0.17132 0.20616 Eigenvalues --- 0.21882 0.22113 0.22803 0.24851 0.25061 Eigenvalues --- 0.26548 0.27146 0.38438 0.38776 0.38965 Eigenvalues --- 0.39179 0.39223 0.39248 0.39360 0.39445 Eigenvalues --- 0.39516 0.39635 0.45132 0.48995 0.50646 Eigenvalues --- 0.61288 0.64920 0.75590 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D2 D31 1 0.56439 0.56375 0.14688 -0.13729 0.13643 D11 D32 D69 D85 D5 1 0.13404 0.13163 -0.13041 -0.13023 -0.12670 RFO step: Lambda0=1.262206764D-04 Lambda=-2.69333341D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.05278158 RMS(Int)= 0.00202719 Iteration 2 RMS(Cart)= 0.00297617 RMS(Int)= 0.00068434 Iteration 3 RMS(Cart)= 0.00000252 RMS(Int)= 0.00068433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64139 -0.00200 0.00000 -0.01083 -0.01090 2.63049 R2 2.65505 0.00116 0.00000 -0.00089 -0.00137 2.65368 R3 2.05316 0.00018 0.00000 0.00011 0.00011 2.05328 R4 2.05611 -0.00023 0.00000 -0.00083 -0.00083 2.05529 R5 2.87684 -0.00172 0.00000 -0.00281 -0.00249 2.87435 R6 4.08055 0.00073 0.00000 0.16131 0.16112 4.24167 R7 2.61738 -0.00104 0.00000 0.00695 0.00656 2.62393 R8 2.05488 -0.00008 0.00000 0.00044 0.00044 2.05532 R9 2.85470 -0.00027 0.00000 0.00483 0.00537 2.86007 R10 4.61490 -0.00148 0.00000 -0.21688 -0.21707 4.39783 R11 2.05371 -0.00006 0.00000 0.00002 0.00002 2.05374 R12 2.06760 0.00020 0.00000 0.00110 0.00110 2.06870 R13 2.07609 0.00004 0.00000 -0.00104 -0.00104 2.07505 R14 2.94311 0.00040 0.00000 -0.00216 -0.00105 2.94206 R15 2.07017 0.00029 0.00000 -0.00032 -0.00032 2.06985 R16 2.07302 0.00009 0.00000 0.00158 0.00158 2.07461 R17 2.63387 -0.00166 0.00000 0.01178 0.01113 2.64501 R18 2.82044 -0.00005 0.00000 -0.01372 -0.01377 2.80667 R19 2.25287 0.01655 0.00000 0.00820 0.00820 2.26106 R20 2.66926 0.00139 0.00000 -0.00802 -0.00840 2.66086 R21 2.77054 0.00243 0.00000 0.01230 0.01272 2.78327 R22 2.24202 0.02804 0.00000 0.01066 0.01066 2.25268 R23 2.63654 -0.00226 0.00000 -0.00302 -0.00300 2.63354 R24 2.04081 0.00053 0.00000 0.00192 0.00192 2.04273 R25 2.04724 0.00003 0.00000 -0.00230 -0.00230 2.04493 A1 2.06428 -0.00031 0.00000 0.00366 0.00399 2.06827 A2 2.09168 0.00030 0.00000 0.00305 0.00268 2.09435 A3 2.08958 0.00011 0.00000 0.00179 0.00129 2.09087 A4 2.06843 -0.00007 0.00000 0.00914 0.00831 2.07674 A5 2.07216 0.00091 0.00000 0.00772 0.00667 2.07883 A6 1.75202 -0.00047 0.00000 -0.02703 -0.02669 1.72533 A7 2.02321 -0.00053 0.00000 0.01119 0.01137 2.03458 A8 1.71609 0.00030 0.00000 0.00410 0.00466 1.72075 A9 1.70236 -0.00045 0.00000 -0.03161 -0.03235 1.67001 A10 2.07313 0.00069 0.00000 -0.00480 -0.00567 2.06746 A11 2.09961 -0.00033 0.00000 -0.00493 -0.00595 2.09366 A12 1.70590 -0.00049 0.00000 0.01941 0.01972 1.72562 A13 2.05684 -0.00025 0.00000 -0.01136 -0.01158 2.04526 A14 1.72474 0.00025 0.00000 0.00871 0.00921 1.73395 A15 1.58756 -0.00011 0.00000 0.03237 0.03180 1.61937 A16 2.07317 0.00030 0.00000 -0.00106 -0.00096 2.07221 A17 2.08886 -0.00007 0.00000 -0.00106 -0.00129 2.08757 A18 2.09797 -0.00021 0.00000 -0.00260 -0.00277 2.09520 A19 1.92980 0.00016 0.00000 -0.00235 -0.00240 1.92740 A20 1.86893 -0.00009 0.00000 0.00628 0.00617 1.87510 A21 1.96268 0.00013 0.00000 0.00060 0.00071 1.96338 A22 1.84745 -0.00017 0.00000 -0.00140 -0.00134 1.84611 A23 1.94845 -0.00028 0.00000 -0.01018 -0.01027 1.93817 A24 1.90086 0.00025 0.00000 0.00791 0.00789 1.90875 A25 1.97652 -0.00012 0.00000 -0.00006 -0.00016 1.97636 A26 1.92244 0.00043 0.00000 0.00315 0.00315 1.92559 A27 1.86323 -0.00020 0.00000 -0.00055 -0.00049 1.86275 A28 1.94370 -0.00025 0.00000 -0.00393 -0.00388 1.93982 A29 1.90622 0.00011 0.00000 0.00152 0.00154 1.90776 A30 1.84519 0.00003 0.00000 0.00001 -0.00001 1.84518 A31 1.88022 -0.00013 0.00000 -0.00195 -0.00207 1.87815 A32 2.13636 -0.00009 0.00000 -0.00683 -0.00678 2.12958 A33 2.26660 0.00022 0.00000 0.00877 0.00882 2.27542 A34 1.90385 0.00067 0.00000 -0.00021 -0.00064 1.90321 A35 1.87082 -0.00136 0.00000 0.00233 0.00293 1.87375 A36 2.11231 0.00175 0.00000 0.00677 0.00645 2.11876 A37 2.30006 -0.00038 0.00000 -0.00911 -0.00943 2.29063 A38 1.63089 -0.00028 0.00000 0.04889 0.04977 1.68065 A39 1.81158 0.00054 0.00000 0.04596 0.04444 1.85603 A40 1.55780 0.00003 0.00000 0.02021 0.02140 1.57919 A41 1.89630 -0.00011 0.00000 -0.00933 -0.01067 1.88563 A42 2.11122 0.00038 0.00000 -0.01190 -0.01483 2.09638 A43 2.22989 -0.00037 0.00000 -0.01538 -0.01850 2.21139 A44 1.78176 -0.00099 0.00000 -0.04270 -0.04261 1.73915 A45 1.90863 0.00001 0.00000 -0.02813 -0.02973 1.87890 A46 1.57285 -0.00003 0.00000 -0.01311 -0.01151 1.56134 A47 1.85663 0.00099 0.00000 0.01245 0.01259 1.86922 A48 2.07176 -0.00034 0.00000 0.01948 0.01775 2.08951 A49 2.19241 -0.00014 0.00000 0.01709 0.01501 2.20742 D1 -3.01177 -0.00003 0.00000 0.02469 0.02508 -2.98670 D2 0.65543 -0.00050 0.00000 -0.03553 -0.03552 0.61990 D3 -1.17065 0.00001 0.00000 0.01606 0.01689 -1.15375 D4 -0.16219 0.00038 0.00000 0.05714 0.05727 -0.10492 D5 -2.77817 -0.00009 0.00000 -0.00308 -0.00333 -2.78150 D6 1.67894 0.00042 0.00000 0.04851 0.04909 1.72802 D7 -0.07098 0.00027 0.00000 0.05703 0.05708 -0.01390 D8 2.84149 0.00033 0.00000 0.03369 0.03348 2.87498 D9 -2.92093 -0.00018 0.00000 0.02440 0.02472 -2.89621 D10 -0.00845 -0.00011 0.00000 0.00107 0.00112 -0.00733 D11 -0.57426 0.00049 0.00000 -0.00877 -0.00864 -0.58289 D12 -2.76373 0.00057 0.00000 -0.00600 -0.00585 -2.76958 D13 1.52414 0.00043 0.00000 -0.00728 -0.00715 1.51699 D14 3.07966 -0.00009 0.00000 -0.06689 -0.06695 3.01271 D15 0.89018 -0.00001 0.00000 -0.06412 -0.06416 0.82602 D16 -1.10513 -0.00016 0.00000 -0.06540 -0.06546 -1.17059 D17 1.28018 -0.00007 0.00000 -0.05760 -0.05766 1.22251 D18 -0.90930 0.00002 0.00000 -0.05483 -0.05488 -0.96418 D19 -2.90461 -0.00013 0.00000 -0.05611 -0.05618 -2.96078 D20 -0.82474 -0.00052 0.00000 -0.06531 -0.06508 -0.88982 D21 1.13678 0.00012 0.00000 -0.08188 -0.07996 1.05682 D22 -2.90947 -0.00004 0.00000 -0.07687 -0.07624 -2.98571 D23 1.28972 -0.00064 0.00000 -0.06205 -0.06238 1.22734 D24 -3.03195 0.00000 0.00000 -0.07862 -0.07726 -3.10921 D25 -0.79501 -0.00016 0.00000 -0.07361 -0.07354 -0.86855 D26 -2.93903 -0.00123 0.00000 -0.05695 -0.05708 -2.99611 D27 -0.97751 -0.00058 0.00000 -0.07352 -0.07196 -1.04947 D28 1.25943 -0.00074 0.00000 -0.06852 -0.06824 1.19119 D29 2.92017 0.00024 0.00000 0.03760 0.03738 2.95755 D30 0.00893 0.00016 0.00000 0.06085 0.06088 0.06981 D31 -0.57457 0.00054 0.00000 -0.03169 -0.03171 -0.60628 D32 2.79737 0.00046 0.00000 -0.00844 -0.00821 2.78916 D33 1.09542 0.00005 0.00000 0.01702 0.01630 1.11172 D34 -1.81583 -0.00003 0.00000 0.04027 0.03981 -1.77603 D35 2.78154 -0.00062 0.00000 -0.02765 -0.02777 2.75377 D36 -1.49683 -0.00079 0.00000 -0.02702 -0.02717 -1.52400 D37 0.59050 -0.00046 0.00000 -0.01284 -0.01294 0.57756 D38 -0.70998 -0.00013 0.00000 -0.09503 -0.09486 -0.80484 D39 1.29484 -0.00030 0.00000 -0.09440 -0.09426 1.20058 D40 -2.90102 0.00002 0.00000 -0.08022 -0.08003 -2.98105 D41 1.04415 0.00006 0.00000 -0.06894 -0.06888 0.97526 D42 3.04897 -0.00011 0.00000 -0.06831 -0.06828 2.98068 D43 -1.14689 0.00021 0.00000 -0.05413 -0.05405 -1.20095 D44 1.08170 -0.00017 0.00000 -0.05526 -0.05490 1.02680 D45 -0.84097 -0.00007 0.00000 -0.06650 -0.06808 -0.90905 D46 -3.09004 0.00021 0.00000 -0.06490 -0.06534 3.12780 D47 -1.02755 -0.00082 0.00000 -0.05753 -0.05681 -1.08436 D48 -2.95022 -0.00072 0.00000 -0.06877 -0.06999 -3.02021 D49 1.08389 -0.00044 0.00000 -0.06717 -0.06725 1.01664 D50 -3.09375 -0.00057 0.00000 -0.05287 -0.05247 3.13697 D51 1.26676 -0.00047 0.00000 -0.06411 -0.06565 1.20111 D52 -0.98231 -0.00019 0.00000 -0.06251 -0.06291 -1.04522 D53 -0.02472 -0.00036 0.00000 0.02686 0.02691 0.00219 D54 2.15330 -0.00008 0.00000 0.02789 0.02791 2.18121 D55 -2.09847 -0.00012 0.00000 0.02654 0.02658 -2.07189 D56 -2.20557 -0.00045 0.00000 0.03747 0.03748 -2.16809 D57 -0.02755 -0.00016 0.00000 0.03851 0.03848 0.01093 D58 2.00386 -0.00020 0.00000 0.03716 0.03715 2.04101 D59 2.04394 -0.00023 0.00000 0.04023 0.04030 2.08424 D60 -2.06123 0.00006 0.00000 0.04127 0.04130 -2.01993 D61 -0.02981 0.00001 0.00000 0.03992 0.03996 0.01015 D62 0.17858 -0.00030 0.00000 -0.02151 -0.02177 0.15681 D63 -2.96745 -0.00047 0.00000 -0.02559 -0.02603 -2.99347 D64 1.86788 0.00031 0.00000 -0.00214 -0.00322 1.86466 D65 -0.13220 0.00035 0.00000 0.04235 0.04264 -0.08957 D66 -2.72456 -0.00040 0.00000 -0.03671 -0.03707 -2.76164 D67 -1.26883 0.00049 0.00000 0.00240 0.00158 -1.26725 D68 3.01427 0.00053 0.00000 0.04689 0.04743 3.06170 D69 0.42191 -0.00021 0.00000 -0.03217 -0.03228 0.38963 D70 -0.15572 0.00017 0.00000 -0.00680 -0.00652 -0.16224 D71 2.98750 -0.00022 0.00000 0.00093 0.00136 2.98887 D72 -1.77680 -0.00043 0.00000 -0.03082 -0.02994 -1.80675 D73 0.06992 0.00003 0.00000 0.03474 0.03429 0.10421 D74 2.91467 -0.00033 0.00000 -0.08296 -0.08284 2.83183 D75 1.36291 0.00002 0.00000 -0.03969 -0.03887 1.32405 D76 -3.07354 0.00048 0.00000 0.02587 0.02536 -3.04818 D77 -0.22880 0.00012 0.00000 -0.09183 -0.09176 -0.32055 D78 -0.15599 0.00022 0.00000 0.07772 0.07837 -0.07762 D79 1.75596 -0.00044 0.00000 0.02243 0.02295 1.77891 D80 -1.98394 0.00033 0.00000 0.10941 0.11069 -1.87324 D81 -1.87547 0.00035 0.00000 0.00951 0.00970 -1.86578 D82 0.03648 -0.00031 0.00000 -0.04578 -0.04572 -0.00924 D83 2.57976 0.00046 0.00000 0.04119 0.04202 2.62178 D84 1.58897 0.00057 0.00000 0.13665 0.13577 1.72474 D85 -2.78226 -0.00009 0.00000 0.08136 0.08035 -2.70191 D86 -0.23898 0.00068 0.00000 0.16833 0.16809 -0.07088 Item Value Threshold Converged? Maximum Force 0.028037 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.217340 0.001800 NO RMS Displacement 0.053416 0.001200 NO Predicted change in Energy=-1.692058D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.251423 -1.831992 -0.766057 2 6 0 -2.273529 -2.699440 0.322382 3 6 0 -0.278175 -0.833361 0.173871 4 6 0 -1.221255 -0.880875 -0.844140 5 1 0 -2.857963 -2.044186 -1.642223 6 1 0 0.609750 -0.222033 0.029643 7 1 0 -2.975788 -3.529937 0.320339 8 6 0 -0.689880 -1.129119 1.599933 9 1 0 0.178114 -1.435193 2.192634 10 1 0 -1.037477 -0.186994 2.044157 11 6 0 -1.826490 -2.189731 1.683967 12 1 0 -1.538293 -3.027492 2.328033 13 1 0 -2.708511 -1.739740 2.158082 14 1 0 -1.033766 -0.368321 -1.783953 15 6 0 -0.651231 -4.217353 -1.528397 16 8 0 0.184182 -3.430317 -2.329494 17 6 0 1.093589 -2.739816 -1.505580 18 6 0 0.664264 -2.942035 -0.111288 19 6 0 -0.394764 -3.847906 -0.112900 20 1 0 1.352568 -2.754242 0.700784 21 1 0 -0.648457 -4.542405 0.677240 22 8 0 -1.412100 -5.013678 -1.995906 23 8 0 2.005300 -2.125026 -1.965838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391996 0.000000 3 C 2.403005 2.736008 0.000000 4 C 1.404267 2.403171 1.388526 0.000000 5 H 1.086547 2.151882 3.379290 2.160796 0.000000 6 H 3.378079 3.812681 1.087627 2.133108 4.259156 7 H 2.141957 1.087611 3.817079 3.384070 2.464344 8 C 2.920677 2.570211 1.513482 2.513460 4.006184 9 H 3.848889 3.332673 2.155413 3.389321 4.928972 10 H 3.475195 3.287053 2.119504 2.976156 4.511400 11 C 2.512202 1.521039 2.552922 2.910453 3.485493 12 H 3.392810 2.161208 3.323029 3.843326 4.297831 13 H 2.961086 2.116608 3.265754 3.458745 3.815409 14 H 2.158966 3.377540 2.149478 1.086790 2.481190 15 C 2.971822 2.891590 3.806348 3.453291 3.099238 16 O 3.306229 3.688763 3.636591 3.268208 3.412968 17 C 3.544030 3.831522 2.887363 3.041656 4.014641 18 C 3.187813 2.979522 2.327233 2.888016 3.944107 19 C 2.817394 2.244594 3.030398 3.165608 3.414614 20 H 3.998864 3.646199 2.574246 3.538483 4.870568 21 H 3.463949 2.482600 3.761315 4.006182 4.062379 22 O 3.512850 3.387066 4.844457 4.294537 3.321670 23 O 4.432272 4.886131 3.385411 3.635488 4.874688 6 7 8 9 10 6 H 0.000000 7 H 4.887005 0.000000 8 C 2.231065 3.553402 0.000000 9 H 2.517259 4.223806 1.094710 0.000000 10 H 2.602469 4.231296 1.098070 1.748630 0.000000 11 C 3.541735 2.230812 1.556869 2.201478 2.182483 12 H 4.215125 2.519857 2.203123 2.345165 2.898246 13 H 4.224280 2.579446 2.181573 2.902852 2.283934 14 H 2.451872 4.265597 3.485364 4.291866 3.832404 15 C 4.469915 3.048595 4.396036 4.719565 5.399640 16 O 4.004962 4.125161 4.636798 4.942691 5.580360 17 C 2.988351 4.529692 3.926744 4.027024 4.864049 18 C 2.724196 3.712400 2.837014 2.795526 3.890002 19 C 3.765146 2.636378 3.226871 3.385980 4.297470 20 H 2.722920 4.413741 2.760632 2.311892 3.756025 21 H 4.546216 2.562994 3.536043 3.554490 4.581419 22 O 5.581271 3.164111 5.342421 5.733951 6.305499 23 O 3.090451 5.657881 4.579361 4.594275 5.393933 11 12 13 14 15 11 C 0.000000 12 H 1.095318 0.000000 13 H 1.097834 1.748313 0.000000 14 H 3.996551 4.922821 4.497244 0.000000 15 C 3.976401 4.132154 4.895008 3.876428 0.000000 16 O 4.657223 4.982143 5.600364 3.340185 1.399678 17 C 4.359205 4.658985 5.373876 3.197988 2.286489 18 C 3.161132 3.287681 4.239242 3.507866 2.316282 19 C 2.833393 2.817604 3.867190 3.912577 1.485226 20 H 3.375163 3.328615 4.432301 4.190600 3.335438 21 H 2.817150 2.410785 3.780430 4.860958 2.229462 22 O 4.657022 4.759969 5.445638 4.665555 1.196503 23 O 5.292247 5.639930 6.274964 3.514970 3.409742 16 17 18 19 20 16 O 0.000000 17 C 1.408065 0.000000 18 C 2.321495 1.472842 0.000000 19 C 2.328701 2.320047 1.393609 0.000000 20 H 3.317346 2.221558 1.080966 2.216156 0.000000 21 H 3.312172 3.323967 2.214994 1.082132 2.683688 22 O 2.272979 3.418969 3.486371 2.437151 4.474435 23 O 2.269912 1.192066 2.430069 3.487406 2.816530 21 22 23 21 H 0.000000 22 O 2.819744 0.000000 23 O 4.457803 4.474800 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 0.956819 -0.805958 1.408380 2 6 0 1.330345 -1.381757 0.197353 3 6 0 1.307983 1.346663 0.399745 4 6 0 0.937936 0.594726 1.506841 5 1 0 0.461715 -1.407226 2.165963 6 1 0 1.128078 2.419152 0.418050 7 1 0 1.209114 -2.454343 0.064076 8 6 0 2.393324 0.843330 -0.527249 9 1 0 2.299722 1.308914 -1.513585 10 1 0 3.355350 1.187339 -0.124853 11 6 0 2.406851 -0.709332 -0.640823 12 1 0 2.331230 -1.029730 -1.685498 13 1 0 3.371453 -1.091149 -0.281660 14 1 0 0.421440 1.067672 2.337905 15 6 0 -1.522711 -1.126810 -0.198080 16 8 0 -2.077248 0.018205 0.385468 17 6 0 -1.507859 1.159595 -0.210914 18 6 0 -0.390617 0.703204 -1.055154 19 6 0 -0.395193 -0.690386 -1.060713 20 1 0 0.008976 1.351024 -1.822710 21 1 0 -0.053994 -1.331624 -1.862839 22 8 0 -1.946303 -2.222701 0.028221 23 8 0 -1.930743 2.252035 0.009915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237927 0.8427706 0.6446753 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 812.5031899001 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= 8.40D-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= 0.999899 0.009221 0.001914 -0.010668 Ang= 1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.682909896 A.U. after 13 cycles NFock= 13 Conv=0.54D-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 -0.000528494 -0.001332021 0.000425783 2 6 0.000211316 0.003079139 0.001089891 3 6 -0.000514974 0.001965258 -0.000689158 4 6 0.001088146 -0.000715151 -0.000014383 5 1 -0.000074648 0.000126871 -0.000126175 6 1 0.000543779 -0.000603779 0.001012411 7 1 0.000214555 0.000029439 0.000037921 8 6 0.000313621 -0.001073775 -0.000759799 9 1 -0.000017685 0.000442511 0.000373992 10 1 0.000060420 0.000159361 -0.000316645 11 6 -0.001265195 -0.002353366 -0.001343254 12 1 0.000075575 -0.000075510 0.000068733 13 1 -0.000008980 -0.000188331 0.000013508 14 1 -0.000049446 0.000123948 0.000089655 15 6 0.005684859 0.006328306 0.002717401 16 8 -0.001027318 -0.001201760 0.002673321 17 6 -0.013496772 -0.007265786 0.002667615 18 6 -0.000971644 -0.001981159 0.001549671 19 6 0.002570139 0.000963343 -0.000693949 20 1 0.000033797 0.000614931 0.000300426 21 1 -0.000438514 0.000482944 0.000343409 22 8 -0.005547696 -0.005936617 -0.003557887 23 8 0.013145159 0.008411206 -0.005862487 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496772 RMS 0.003267515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016653069 RMS 0.001548754 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 19 20 22 25 27 30 31 32 33 34 35 36 39 40 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03000 0.00048 0.00290 0.00678 0.01035 Eigenvalues --- 0.01306 0.01349 0.01483 0.01631 0.02148 Eigenvalues --- 0.02400 0.02480 0.02730 0.03014 0.03192 Eigenvalues --- 0.03698 0.03804 0.03882 0.03927 0.04102 Eigenvalues --- 0.04260 0.04349 0.04892 0.04949 0.05797 Eigenvalues --- 0.05974 0.06155 0.06296 0.07264 0.07589 Eigenvalues --- 0.08680 0.09637 0.10415 0.12041 0.12251 Eigenvalues --- 0.12593 0.13142 0.16999 0.17170 0.20653 Eigenvalues --- 0.21974 0.22118 0.22819 0.24933 0.25095 Eigenvalues --- 0.26591 0.27149 0.38438 0.38776 0.38965 Eigenvalues --- 0.39180 0.39223 0.39250 0.39361 0.39445 Eigenvalues --- 0.39516 0.39635 0.45188 0.49078 0.50702 Eigenvalues --- 0.61321 0.65082 0.75948 Eigenvectors required to have negative eigenvalues: R6 R10 D83 D2 D31 1 0.57483 0.55695 0.14519 -0.14111 0.13627 D37 D32 D69 D11 D36 1 -0.13493 0.13207 -0.13061 0.12827 -0.12806 RFO step: Lambda0=6.239569572D-05 Lambda=-1.12767885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04457388 RMS(Int)= 0.00072871 Iteration 2 RMS(Cart)= 0.00104543 RMS(Int)= 0.00022544 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00022544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63049 -0.00080 0.00000 0.00205 0.00220 2.63269 R2 2.65368 0.00055 0.00000 -0.00297 -0.00282 2.65086 R3 2.05328 0.00012 0.00000 0.00013 0.00013 2.05340 R4 2.05529 -0.00016 0.00000 -0.00013 -0.00013 2.05515 R5 2.87435 -0.00218 0.00000 -0.01727 -0.01736 2.85698 R6 4.24167 0.00017 0.00000 -0.03095 -0.03100 4.21067 R7 2.62393 -0.00041 0.00000 0.00371 0.00371 2.62764 R8 2.05532 -0.00003 0.00000 -0.00046 -0.00046 2.05486 R9 2.86007 -0.00031 0.00000 0.00315 0.00325 2.86331 R10 4.39783 -0.00043 0.00000 -0.05754 -0.05759 4.34024 R11 2.05374 -0.00003 0.00000 -0.00013 -0.00013 2.05361 R12 2.06870 0.00006 0.00000 0.00069 0.00069 2.06939 R13 2.07505 -0.00001 0.00000 0.00018 0.00018 2.07523 R14 2.94206 0.00070 0.00000 0.00283 0.00284 2.94490 R15 2.06985 0.00012 0.00000 -0.00023 -0.00023 2.06962 R16 2.07461 -0.00006 0.00000 0.00006 0.00006 2.07467 R17 2.64501 -0.00181 0.00000 -0.01004 -0.00998 2.63502 R18 2.80667 -0.00030 0.00000 -0.00692 -0.00698 2.79969 R19 2.26106 0.00887 0.00000 0.01276 0.01276 2.27382 R20 2.66086 -0.00049 0.00000 -0.01715 -0.01706 2.64380 R21 2.78327 0.00179 0.00000 0.01118 0.01119 2.79446 R22 2.25268 0.01665 0.00000 0.02532 0.02532 2.27800 R23 2.63354 -0.00142 0.00000 0.00038 0.00012 2.63366 R24 2.04273 0.00035 0.00000 0.00044 0.00044 2.04317 R25 2.04493 0.00005 0.00000 0.00011 0.00011 2.04504 A1 2.06827 -0.00023 0.00000 -0.00404 -0.00408 2.06418 A2 2.09435 0.00027 0.00000 0.00438 0.00442 2.09877 A3 2.09087 -0.00003 0.00000 0.00047 0.00042 2.09130 A4 2.07674 -0.00012 0.00000 -0.00218 -0.00220 2.07455 A5 2.07883 0.00079 0.00000 0.00368 0.00364 2.08247 A6 1.72533 -0.00018 0.00000 0.01258 0.01241 1.73774 A7 2.03458 -0.00056 0.00000 -0.00449 -0.00442 2.03016 A8 1.72075 0.00009 0.00000 -0.00308 -0.00276 1.71799 A9 1.67001 -0.00015 0.00000 -0.00322 -0.00347 1.66654 A10 2.06746 0.00044 0.00000 0.01428 0.01428 2.08175 A11 2.09366 -0.00018 0.00000 -0.00017 -0.00012 2.09354 A12 1.72562 -0.00018 0.00000 -0.00512 -0.00538 1.72024 A13 2.04526 -0.00008 0.00000 -0.01044 -0.01046 2.03481 A14 1.73395 -0.00005 0.00000 -0.01408 -0.01370 1.72025 A15 1.61937 -0.00025 0.00000 0.00952 0.00932 1.62869 A16 2.07221 0.00003 0.00000 -0.00255 -0.00275 2.06946 A17 2.08757 0.00008 0.00000 0.00455 0.00459 2.09216 A18 2.09520 -0.00007 0.00000 0.00075 0.00080 2.09600 A19 1.92740 0.00004 0.00000 -0.00065 -0.00066 1.92675 A20 1.87510 -0.00024 0.00000 -0.00636 -0.00630 1.86880 A21 1.96338 0.00010 0.00000 0.00371 0.00356 1.96694 A22 1.84611 -0.00009 0.00000 -0.00293 -0.00296 1.84315 A23 1.93817 0.00006 0.00000 0.00637 0.00630 1.94447 A24 1.90875 0.00011 0.00000 -0.00102 -0.00086 1.90789 A25 1.97636 -0.00018 0.00000 -0.00856 -0.00893 1.96743 A26 1.92559 0.00024 0.00000 0.00674 0.00689 1.93248 A27 1.86275 -0.00016 0.00000 0.00162 0.00167 1.86442 A28 1.93982 -0.00001 0.00000 0.00197 0.00200 1.94181 A29 1.90776 0.00017 0.00000 -0.00166 -0.00146 1.90630 A30 1.84518 -0.00006 0.00000 0.00037 0.00030 1.84548 A31 1.87815 -0.00021 0.00000 -0.00203 -0.00223 1.87592 A32 2.12958 -0.00001 0.00000 -0.00228 -0.00218 2.12739 A33 2.27542 0.00022 0.00000 0.00431 0.00441 2.27983 A34 1.90321 0.00101 0.00000 0.00636 0.00641 1.90962 A35 1.87375 -0.00102 0.00000 0.00064 0.00053 1.87428 A36 2.11876 0.00118 0.00000 0.00632 0.00636 2.12512 A37 2.29063 -0.00015 0.00000 -0.00688 -0.00684 2.28379 A38 1.68065 -0.00021 0.00000 0.02498 0.02564 1.70630 A39 1.85603 0.00012 0.00000 -0.00088 -0.00183 1.85419 A40 1.57919 -0.00019 0.00000 -0.02560 -0.02533 1.55386 A41 1.88563 -0.00025 0.00000 -0.00865 -0.00876 1.87688 A42 2.09638 0.00041 0.00000 0.00527 0.00538 2.10177 A43 2.21139 -0.00002 0.00000 0.00632 0.00636 2.21775 A44 1.73915 -0.00040 0.00000 -0.02068 -0.02036 1.71879 A45 1.87890 0.00012 0.00000 0.00777 0.00687 1.88577 A46 1.56134 -0.00012 0.00000 0.01264 0.01310 1.57444 A47 1.86922 0.00049 0.00000 0.00348 0.00357 1.87279 A48 2.08951 -0.00023 0.00000 -0.00149 -0.00147 2.08804 A49 2.20742 -0.00010 0.00000 -0.00346 -0.00352 2.20390 D1 -2.98670 0.00007 0.00000 0.00946 0.00965 -2.97704 D2 0.61990 -0.00004 0.00000 0.01766 0.01776 0.63766 D3 -1.15375 0.00003 0.00000 0.01288 0.01333 -1.14043 D4 -0.10492 0.00012 0.00000 0.01294 0.01298 -0.09194 D5 -2.78150 0.00001 0.00000 0.02114 0.02109 -2.76041 D6 1.72802 0.00008 0.00000 0.01636 0.01666 1.74468 D7 -0.01390 0.00006 0.00000 0.00532 0.00540 -0.00850 D8 2.87498 0.00021 0.00000 0.01750 0.01741 2.89239 D9 -2.89621 -0.00004 0.00000 0.00124 0.00147 -2.89474 D10 -0.00733 0.00011 0.00000 0.01343 0.01348 0.00615 D11 -0.58289 0.00013 0.00000 -0.03804 -0.03807 -0.62097 D12 -2.76958 0.00010 0.00000 -0.03947 -0.03935 -2.80893 D13 1.51699 0.00013 0.00000 -0.04414 -0.04408 1.47291 D14 3.01271 -0.00008 0.00000 -0.03057 -0.03068 2.98203 D15 0.82602 -0.00011 0.00000 -0.03201 -0.03195 0.79407 D16 -1.17059 -0.00008 0.00000 -0.03668 -0.03668 -1.20727 D17 1.22251 0.00002 0.00000 -0.02439 -0.02477 1.19774 D18 -0.96418 -0.00001 0.00000 -0.02582 -0.02604 -0.99022 D19 -2.96078 0.00002 0.00000 -0.03049 -0.03078 -2.99156 D20 -0.88982 -0.00019 0.00000 -0.05917 -0.05913 -0.94895 D21 1.05682 0.00023 0.00000 -0.06144 -0.06150 0.99532 D22 -2.98571 0.00010 0.00000 -0.05826 -0.05821 -3.04392 D23 1.22734 -0.00033 0.00000 -0.05889 -0.05881 1.16853 D24 -3.10921 0.00008 0.00000 -0.06115 -0.06118 3.11279 D25 -0.86855 -0.00004 0.00000 -0.05798 -0.05789 -0.92644 D26 -2.99611 -0.00093 0.00000 -0.06482 -0.06465 -3.06076 D27 -1.04947 -0.00052 0.00000 -0.06709 -0.06702 -1.11650 D28 1.19119 -0.00064 0.00000 -0.06392 -0.06373 1.12745 D29 2.95755 0.00003 0.00000 -0.00491 -0.00515 2.95240 D30 0.06981 -0.00015 0.00000 -0.01771 -0.01775 0.05206 D31 -0.60628 0.00050 0.00000 0.00224 0.00223 -0.60405 D32 2.78916 0.00032 0.00000 -0.01056 -0.01037 2.77879 D33 1.11172 0.00006 0.00000 0.01032 0.00994 1.12165 D34 -1.77603 -0.00012 0.00000 -0.00248 -0.00266 -1.77869 D35 2.75377 -0.00014 0.00000 -0.01192 -0.01207 2.74169 D36 -1.52400 -0.00036 0.00000 -0.01927 -0.01939 -1.54339 D37 0.57756 -0.00032 0.00000 -0.02251 -0.02250 0.55506 D38 -0.80484 0.00044 0.00000 0.00093 0.00089 -0.80396 D39 1.20058 0.00023 0.00000 -0.00642 -0.00643 1.19414 D40 -2.98105 0.00027 0.00000 -0.00966 -0.00954 -2.99059 D41 0.97526 0.00024 0.00000 -0.01162 -0.01136 0.96390 D42 2.98068 0.00002 0.00000 -0.01897 -0.01868 2.96200 D43 -1.20095 0.00006 0.00000 -0.02221 -0.02179 -1.22274 D44 1.02680 -0.00038 0.00000 -0.06498 -0.06484 0.96196 D45 -0.90905 -0.00007 0.00000 -0.06445 -0.06425 -0.97330 D46 3.12780 -0.00001 0.00000 -0.06121 -0.06123 3.06657 D47 -1.08436 -0.00078 0.00000 -0.07459 -0.07457 -1.15893 D48 -3.02021 -0.00047 0.00000 -0.07405 -0.07398 -3.09419 D49 1.01664 -0.00041 0.00000 -0.07081 -0.07095 0.94568 D50 3.13697 -0.00064 0.00000 -0.06391 -0.06383 3.07314 D51 1.20111 -0.00033 0.00000 -0.06338 -0.06324 1.13787 D52 -1.04522 -0.00027 0.00000 -0.06014 -0.06022 -1.10544 D53 0.00219 -0.00014 0.00000 0.03647 0.03643 0.03862 D54 2.18121 0.00002 0.00000 0.04042 0.04030 2.22151 D55 -2.07189 0.00006 0.00000 0.04101 0.04095 -2.03095 D56 -2.16809 -0.00031 0.00000 0.02969 0.02974 -2.13835 D57 0.01093 -0.00015 0.00000 0.03364 0.03361 0.04454 D58 2.04101 -0.00011 0.00000 0.03423 0.03425 2.07526 D59 2.08424 -0.00031 0.00000 0.03016 0.03020 2.11444 D60 -2.01993 -0.00014 0.00000 0.03411 0.03407 -1.98586 D61 0.01015 -0.00011 0.00000 0.03470 0.03472 0.04487 D62 0.15681 -0.00002 0.00000 0.01019 0.00994 0.16675 D63 -2.99347 -0.00003 0.00000 0.00995 0.00958 -2.98389 D64 1.86466 0.00011 0.00000 -0.01990 -0.02067 1.84399 D65 -0.08957 -0.00001 0.00000 -0.02116 -0.02110 -0.11067 D66 -2.76164 -0.00032 0.00000 -0.01756 -0.01759 -2.77923 D67 -1.26725 0.00013 0.00000 -0.01958 -0.02022 -1.28747 D68 3.06170 0.00000 0.00000 -0.02084 -0.02065 3.04105 D69 0.38963 -0.00030 0.00000 -0.01724 -0.01714 0.37250 D70 -0.16224 0.00016 0.00000 0.00455 0.00484 -0.15740 D71 2.98887 -0.00014 0.00000 -0.00320 -0.00289 2.98597 D72 -1.80675 -0.00026 0.00000 -0.02567 -0.02490 -1.83165 D73 0.10421 -0.00026 0.00000 -0.01902 -0.01916 0.08505 D74 2.83183 0.00002 0.00000 -0.01135 -0.01137 2.82047 D75 1.32405 0.00010 0.00000 -0.01676 -0.01610 1.30795 D76 -3.04818 0.00010 0.00000 -0.01011 -0.01036 -3.05854 D77 -0.32055 0.00038 0.00000 -0.00244 -0.00257 -0.32312 D78 -0.07762 0.00004 0.00000 0.06734 0.06762 -0.01000 D79 1.77891 -0.00015 0.00000 0.04870 0.04898 1.82790 D80 -1.87324 0.00015 0.00000 0.04569 0.04609 -1.82715 D81 -1.86578 0.00031 0.00000 0.04305 0.04304 -1.82274 D82 -0.00924 0.00012 0.00000 0.02441 0.02440 0.01516 D83 2.62178 0.00042 0.00000 0.02139 0.02151 2.64330 D84 1.72474 -0.00012 0.00000 0.03543 0.03527 1.76001 D85 -2.70191 -0.00031 0.00000 0.01679 0.01663 -2.68528 D86 -0.07088 -0.00001 0.00000 0.01377 0.01374 -0.05714 Item Value Threshold Converged? Maximum Force 0.016653 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.179746 0.001800 NO RMS Displacement 0.044605 0.001200 NO Predicted change in Energy=-6.033588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226181 -1.816572 -0.783145 2 6 0 -2.259343 -2.695968 0.296880 3 6 0 -0.264244 -0.838652 0.197377 4 6 0 -1.195963 -0.865885 -0.834424 5 1 0 -2.822824 -2.015184 -1.669316 6 1 0 0.633448 -0.234944 0.087411 7 1 0 -2.954314 -3.532112 0.271896 8 6 0 -0.694264 -1.162637 1.613692 9 1 0 0.164820 -1.492377 2.207353 10 1 0 -1.027055 -0.222162 2.072734 11 6 0 -1.854890 -2.201208 1.667035 12 1 0 -1.606299 -3.041061 2.324531 13 1 0 -2.742130 -1.729364 2.109163 14 1 0 -1.001889 -0.327382 -1.758175 15 6 0 -0.655218 -4.247611 -1.478634 16 8 0 0.135139 -3.465761 -2.320289 17 6 0 1.048124 -2.733843 -1.553437 18 6 0 0.673298 -2.909030 -0.133736 19 6 0 -0.376615 -3.824333 -0.086459 20 1 0 1.384624 -2.692124 0.651095 21 1 0 -0.606271 -4.493516 0.732433 22 8 0 -1.406101 -5.084193 -1.907739 23 8 0 1.942814 -2.105273 -2.060956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393159 0.000000 3 C 2.401447 2.727626 0.000000 4 C 1.402777 2.399965 1.390488 0.000000 5 H 1.086613 2.155668 3.378624 2.159770 0.000000 6 H 3.381847 3.803782 1.087385 2.143504 4.266281 7 H 2.141581 1.087541 3.807461 3.380016 2.467117 8 C 2.918772 2.556281 1.515200 2.516553 4.004466 9 H 3.842534 3.312870 2.156724 3.390669 4.922186 10 H 3.483689 3.285104 2.116342 2.982361 4.521355 11 C 2.507824 1.511851 2.558634 2.911111 3.478899 12 H 3.397246 2.157991 3.343128 3.857300 4.299206 13 H 2.939261 2.109923 3.253953 3.435249 3.790133 14 H 2.160384 3.378556 2.151673 1.086722 2.484427 15 C 2.976841 2.851888 3.818754 3.484750 3.117468 16 O 3.264731 3.629834 3.660581 3.277039 3.358196 17 C 3.486519 3.790046 2.894721 3.007021 3.938799 18 C 3.165782 2.971735 2.296755 2.856491 3.921713 19 C 2.817334 2.228188 3.001246 3.159620 3.429635 20 H 3.982656 3.661145 2.521901 3.493042 4.852337 21 H 3.476653 2.480632 3.709622 3.995308 4.101663 22 O 3.551703 3.360355 4.874420 4.357785 3.388623 23 O 4.369974 4.854527 3.402279 3.590596 4.782551 6 7 8 9 10 6 H 0.000000 7 H 4.876207 0.000000 8 C 2.225526 3.538737 0.000000 9 H 2.508966 4.199466 1.095074 0.000000 10 H 2.588231 4.232389 1.098163 1.747036 0.000000 11 C 3.543054 2.219561 1.558374 2.207627 2.183237 12 H 4.230304 2.504314 2.205805 2.355635 2.888791 13 H 4.208955 2.582726 2.181841 2.918247 2.283521 14 H 2.467601 4.266550 3.487373 4.294629 3.832436 15 C 4.496072 2.976934 4.368189 4.674429 5.380959 16 O 4.059989 4.033428 4.633411 4.939096 5.583035 17 C 3.018085 4.470859 3.941486 4.057710 4.874836 18 C 2.683511 3.703017 2.823759 2.783191 3.870267 19 C 3.732850 2.618844 3.174277 3.315530 4.249802 20 H 2.630540 4.435736 2.754577 2.312845 3.733358 21 H 4.482008 2.578701 3.446609 3.431735 4.496435 22 O 5.626331 3.091396 5.318439 5.683566 6.295013 23 O 3.134972 5.608915 4.620149 4.664264 5.427118 11 12 13 14 15 11 C 0.000000 12 H 1.095195 0.000000 13 H 1.097865 1.748440 0.000000 14 H 3.996360 4.939418 4.466575 0.000000 15 C 3.939824 4.101755 4.854798 3.945443 0.000000 16 O 4.632284 4.978688 5.560017 3.385000 1.394394 17 C 4.368367 4.709457 5.365598 3.167889 2.280014 18 C 3.183633 3.355156 4.252923 3.479936 2.316356 19 C 2.809728 2.817537 3.847767 3.926100 1.481532 20 H 3.430391 3.444963 4.481402 4.134250 3.334103 21 H 2.772581 2.375807 3.754705 4.869939 2.225238 22 O 4.614328 4.703890 5.401421 4.776297 1.203256 23 O 5.322562 5.718776 6.283303 3.453092 3.417380 16 17 18 19 20 16 O 0.000000 17 C 1.399038 0.000000 18 C 2.319607 1.478762 0.000000 19 C 2.319582 2.317558 1.393675 0.000000 20 H 3.314943 2.230456 1.081200 2.219875 0.000000 21 H 3.305311 3.325458 2.213174 1.082189 2.686129 22 O 2.272650 3.416562 3.493182 2.442161 4.478590 23 O 2.277251 1.205465 2.443741 3.497650 2.830404 21 22 23 21 H 0.000000 22 O 2.821194 0.000000 23 O 4.472646 4.484716 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 0.929300 -0.713862 1.452155 2 6 0 1.293025 -1.362156 0.273890 3 6 0 1.329063 1.364874 0.318137 4 6 0 0.943659 0.688723 1.470413 5 1 0 0.421365 -1.259418 2.242787 6 1 0 1.177113 2.439820 0.256423 7 1 0 1.138524 -2.435863 0.196247 8 6 0 2.398125 0.778400 -0.581300 9 1 0 2.304382 1.178377 -1.596395 10 1 0 3.366169 1.139892 -0.209578 11 6 0 2.395398 -0.779972 -0.581405 12 1 0 2.345494 -1.176895 -1.600921 13 1 0 3.344799 -1.143125 -0.166595 14 1 0 0.451907 1.224573 2.277885 15 6 0 -1.509869 -1.135828 -0.201321 16 8 0 -2.068497 0.003614 0.376556 17 6 0 -1.508665 1.144172 -0.209125 18 6 0 -0.383785 0.697754 -1.058885 19 6 0 -0.374496 -0.695824 -1.045276 20 1 0 0.009463 1.344584 -1.830870 21 1 0 -0.013022 -1.341449 -1.834984 22 8 0 -1.941398 -2.237171 0.019251 23 8 0 -1.942197 2.247534 0.009481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253680 0.8471448 0.6464180 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4908239921 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= 8.23D-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= 0.999887 0.014898 0.001346 0.001462 Ang= 1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683276301 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581838 0.000647879 -0.000075660 2 6 -0.001122921 -0.001469565 -0.001530980 3 6 0.000726011 -0.001402758 0.000427988 4 6 -0.000611965 0.000572909 0.000075279 5 1 0.000002508 -0.000098014 0.000067153 6 1 -0.000266998 0.000360671 -0.000219641 7 1 -0.000158057 0.000021443 -0.000335919 8 6 -0.000025612 0.000482624 -0.000296670 9 1 -0.000187996 -0.000077994 0.000167333 10 1 -0.000065842 -0.000036776 -0.000000301 11 6 0.000793691 0.001041261 0.001531232 12 1 0.000260655 -0.000086576 -0.000159802 13 1 -0.000004004 -0.000041535 0.000204370 14 1 0.000147909 -0.000273559 -0.000105055 15 6 -0.002290463 -0.002574178 0.000034435 16 8 0.000384522 0.000504681 -0.002269217 17 6 0.005319009 0.003360500 -0.000279525 18 6 0.000043886 0.002178254 -0.001244388 19 6 -0.000509644 -0.001432154 0.000998165 20 1 0.000394073 -0.000577245 -0.000302684 21 1 -0.000093330 0.000130967 0.000072240 22 8 0.001298483 0.001720429 0.000944783 23 8 -0.004615754 -0.002951263 0.002296866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005319009 RMS 0.001335991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005935240 RMS 0.000583831 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 18 19 20 22 23 24 25 27 29 31 32 33 34 35 36 38 39 40 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02919 -0.00013 0.00272 0.00696 0.01043 Eigenvalues --- 0.01312 0.01383 0.01499 0.01656 0.02142 Eigenvalues --- 0.02394 0.02469 0.02755 0.02996 0.03203 Eigenvalues --- 0.03695 0.03820 0.03890 0.03925 0.04112 Eigenvalues --- 0.04271 0.04367 0.04895 0.04943 0.05808 Eigenvalues --- 0.05990 0.06157 0.06234 0.07330 0.07607 Eigenvalues --- 0.08698 0.09690 0.10429 0.12064 0.12283 Eigenvalues --- 0.12579 0.13168 0.17071 0.17226 0.20686 Eigenvalues --- 0.22083 0.22123 0.22890 0.24988 0.25168 Eigenvalues --- 0.26600 0.27200 0.38439 0.38776 0.38966 Eigenvalues --- 0.39181 0.39223 0.39251 0.39362 0.39445 Eigenvalues --- 0.39517 0.39635 0.45214 0.49103 0.50730 Eigenvalues --- 0.61379 0.65155 0.76714 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D11 D2 1 0.57097 0.55679 0.14078 0.13930 -0.13760 D31 D32 D69 D85 D5 1 0.13591 0.13382 -0.13084 -0.13063 -0.12867 RFO step: Lambda0=1.813301711D-05 Lambda=-2.49750207D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06570547 RMS(Int)= 0.00249884 Iteration 2 RMS(Cart)= 0.00305604 RMS(Int)= 0.00068559 Iteration 3 RMS(Cart)= 0.00000444 RMS(Int)= 0.00068558 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63269 0.00030 0.00000 -0.00072 -0.00045 2.63224 R2 2.65086 -0.00010 0.00000 -0.00173 -0.00104 2.64983 R3 2.05340 -0.00004 0.00000 -0.00001 -0.00001 2.05339 R4 2.05515 0.00009 0.00000 0.00022 0.00022 2.05538 R5 2.85698 0.00179 0.00000 -0.00694 -0.00711 2.84987 R6 4.21067 -0.00009 0.00000 0.06836 0.06830 4.27896 R7 2.62764 0.00031 0.00000 0.00363 0.00402 2.63166 R8 2.05486 0.00000 0.00000 -0.00006 -0.00006 2.05480 R9 2.86331 -0.00004 0.00000 0.00307 0.00290 2.86621 R10 4.34024 -0.00029 0.00000 -0.07776 -0.07783 4.26241 R11 2.05361 -0.00002 0.00000 -0.00016 -0.00016 2.05345 R12 2.06939 -0.00004 0.00000 -0.00057 -0.00057 2.06882 R13 2.07523 -0.00001 0.00000 -0.00019 -0.00019 2.07504 R14 2.94490 -0.00017 0.00000 -0.00067 -0.00111 2.94379 R15 2.06962 0.00002 0.00000 0.00022 0.00022 2.06984 R16 2.07467 0.00007 0.00000 -0.00003 -0.00003 2.07463 R17 2.63502 0.00179 0.00000 0.00516 0.00538 2.64041 R18 2.79969 0.00017 0.00000 -0.00465 -0.00480 2.79489 R19 2.27382 -0.00234 0.00000 0.00013 0.00013 2.27396 R20 2.64380 0.00120 0.00000 -0.00032 -0.00004 2.64376 R21 2.79446 -0.00089 0.00000 0.00574 0.00570 2.80016 R22 2.27800 -0.00594 0.00000 0.00162 0.00162 2.27962 R23 2.63366 0.00129 0.00000 0.00339 0.00283 2.63650 R24 2.04317 -0.00007 0.00000 0.00127 0.00127 2.04444 R25 2.04504 0.00000 0.00000 -0.00091 -0.00091 2.04413 A1 2.06418 0.00012 0.00000 0.00292 0.00200 2.06619 A2 2.09877 -0.00018 0.00000 -0.00350 -0.00306 2.09571 A3 2.09130 0.00005 0.00000 0.00151 0.00198 2.09328 A4 2.07455 0.00007 0.00000 0.00159 0.00182 2.07636 A5 2.08247 -0.00042 0.00000 0.02513 0.02363 2.10610 A6 1.73774 0.00004 0.00000 -0.02040 -0.02002 1.71772 A7 2.03016 0.00036 0.00000 -0.00943 -0.00894 2.02122 A8 1.71799 0.00001 0.00000 0.00960 0.00977 1.72776 A9 1.66654 -0.00009 0.00000 -0.02664 -0.02684 1.63969 A10 2.08175 -0.00013 0.00000 -0.00221 -0.00230 2.07944 A11 2.09354 0.00002 0.00000 -0.01922 -0.02088 2.07266 A12 1.72024 -0.00003 0.00000 0.02023 0.02059 1.74083 A13 2.03481 0.00002 0.00000 0.00056 0.00078 2.03559 A14 1.72025 0.00001 0.00000 0.00128 0.00155 1.72180 A15 1.62869 0.00026 0.00000 0.02982 0.02957 1.65826 A16 2.06946 0.00012 0.00000 -0.00550 -0.00631 2.06315 A17 2.09216 -0.00010 0.00000 0.00015 0.00057 2.09273 A18 2.09600 -0.00005 0.00000 0.00392 0.00429 2.10029 A19 1.92675 0.00006 0.00000 0.00405 0.00546 1.93220 A20 1.86880 0.00004 0.00000 -0.00993 -0.00888 1.85992 A21 1.96694 0.00015 0.00000 -0.00002 -0.00394 1.96300 A22 1.84315 0.00002 0.00000 0.00535 0.00476 1.84792 A23 1.94447 -0.00017 0.00000 -0.00104 0.00003 1.94450 A24 1.90789 -0.00010 0.00000 0.00154 0.00273 1.91062 A25 1.96743 -0.00005 0.00000 0.00174 -0.00210 1.96533 A26 1.93248 0.00001 0.00000 -0.01022 -0.00904 1.92344 A27 1.86442 0.00007 0.00000 0.01213 0.01333 1.87775 A28 1.94181 -0.00001 0.00000 0.00016 0.00119 1.94300 A29 1.90630 -0.00003 0.00000 0.00243 0.00357 1.90987 A30 1.84548 0.00003 0.00000 -0.00600 -0.00655 1.83894 A31 1.87592 -0.00003 0.00000 0.00039 -0.00005 1.87587 A32 2.12739 0.00017 0.00000 -0.00208 -0.00187 2.12552 A33 2.27983 -0.00013 0.00000 0.00176 0.00196 2.28179 A34 1.90962 -0.00053 0.00000 0.00017 0.00023 1.90986 A35 1.87428 0.00035 0.00000 0.00033 0.00006 1.87434 A36 2.12512 -0.00040 0.00000 0.00152 0.00164 2.12676 A37 2.28379 0.00005 0.00000 -0.00187 -0.00175 2.28204 A38 1.70630 -0.00006 0.00000 -0.02475 -0.02387 1.68242 A39 1.85419 -0.00003 0.00000 0.02815 0.02683 1.88102 A40 1.55386 0.00019 0.00000 0.03733 0.03786 1.59173 A41 1.87688 0.00029 0.00000 -0.00378 -0.00387 1.87301 A42 2.10177 -0.00027 0.00000 -0.00459 -0.00462 2.09714 A43 2.21775 -0.00009 0.00000 -0.01212 -0.01318 2.20457 A44 1.71879 -0.00021 0.00000 0.03366 0.03447 1.75325 A45 1.88577 -0.00007 0.00000 -0.03047 -0.03187 1.85390 A46 1.57444 0.00013 0.00000 -0.02135 -0.02097 1.55347 A47 1.87279 -0.00008 0.00000 0.00425 0.00446 1.87726 A48 2.08804 0.00005 0.00000 0.00156 0.00171 2.08975 A49 2.20390 0.00010 0.00000 0.00600 0.00541 2.20931 D1 -2.97704 0.00000 0.00000 0.00740 0.00731 -2.96973 D2 0.63766 -0.00014 0.00000 -0.02994 -0.03066 0.60700 D3 -1.14043 0.00006 0.00000 0.00672 0.00714 -1.13328 D4 -0.09194 -0.00002 0.00000 0.01167 0.01165 -0.08028 D5 -2.76041 -0.00016 0.00000 -0.02567 -0.02632 -2.78674 D6 1.74468 0.00005 0.00000 0.01098 0.01148 1.75616 D7 -0.00850 -0.00002 0.00000 -0.01264 -0.01264 -0.02114 D8 2.89239 -0.00015 0.00000 -0.01874 -0.01864 2.87375 D9 -2.89474 0.00004 0.00000 -0.01613 -0.01621 -2.91095 D10 0.00615 -0.00010 0.00000 -0.02223 -0.02221 -0.01606 D11 -0.62097 0.00013 0.00000 0.12568 0.12576 -0.49521 D12 -2.80893 0.00018 0.00000 0.13215 0.13276 -2.67617 D13 1.47291 0.00010 0.00000 0.13769 0.13778 1.61069 D14 2.98203 0.00006 0.00000 0.08666 0.08643 3.06846 D15 0.79407 0.00011 0.00000 0.09313 0.09344 0.88751 D16 -1.20727 0.00003 0.00000 0.09867 0.09845 -1.10882 D17 1.19774 0.00002 0.00000 0.09175 0.09099 1.28873 D18 -0.99022 0.00007 0.00000 0.09822 0.09799 -0.89223 D19 -2.99156 -0.00001 0.00000 0.10376 0.10301 -2.88855 D20 -0.94895 -0.00015 0.00000 0.05940 0.05935 -0.88960 D21 0.99532 -0.00034 0.00000 0.06901 0.06831 1.06363 D22 -3.04392 -0.00020 0.00000 0.05849 0.05851 -2.98541 D23 1.16853 -0.00005 0.00000 0.05820 0.05846 1.22699 D24 3.11279 -0.00025 0.00000 0.06781 0.06742 -3.10298 D25 -0.92644 -0.00011 0.00000 0.05729 0.05762 -0.86882 D26 -3.06076 0.00030 0.00000 0.04449 0.04519 -3.01557 D27 -1.11650 0.00011 0.00000 0.05410 0.05415 -1.06235 D28 1.12745 0.00025 0.00000 0.04358 0.04435 1.17180 D29 2.95240 0.00003 0.00000 0.02291 0.02305 2.97546 D30 0.05206 0.00018 0.00000 0.02956 0.02962 0.08168 D31 -0.60405 -0.00022 0.00000 -0.03327 -0.03256 -0.63661 D32 2.77879 -0.00007 0.00000 -0.02662 -0.02599 2.75280 D33 1.12165 0.00008 0.00000 0.00951 0.00911 1.13076 D34 -1.77869 0.00022 0.00000 0.01617 0.01567 -1.76302 D35 2.74169 0.00006 0.00000 0.13049 0.12989 2.87158 D36 -1.54339 0.00014 0.00000 0.13342 0.13337 -1.41002 D37 0.55506 0.00013 0.00000 0.12874 0.12859 0.68365 D38 -0.80396 -0.00022 0.00000 0.07530 0.07511 -0.72885 D39 1.19414 -0.00014 0.00000 0.07823 0.07859 1.27273 D40 -2.99059 -0.00015 0.00000 0.07354 0.07381 -2.91678 D41 0.96390 -0.00007 0.00000 0.09240 0.09259 1.05649 D42 2.96200 0.00001 0.00000 0.09533 0.09607 3.05807 D43 -1.22274 0.00000 0.00000 0.09064 0.09129 -1.13145 D44 0.96196 0.00019 0.00000 0.05878 0.05890 1.02086 D45 -0.97330 -0.00010 0.00000 0.06460 0.06532 -0.90799 D46 3.06657 -0.00006 0.00000 0.05817 0.05792 3.12449 D47 -1.15893 0.00032 0.00000 0.05530 0.05517 -1.10375 D48 -3.09419 0.00004 0.00000 0.06113 0.06159 -3.03260 D49 0.94568 0.00008 0.00000 0.05469 0.05420 0.99988 D50 3.07314 0.00025 0.00000 0.04858 0.04793 3.12107 D51 1.13787 -0.00003 0.00000 0.05440 0.05435 1.19223 D52 -1.10544 0.00001 0.00000 0.04797 0.04696 -1.05848 D53 0.03862 -0.00006 0.00000 -0.16378 -0.16355 -0.12493 D54 2.22151 -0.00010 0.00000 -0.17591 -0.17622 2.04529 D55 -2.03095 -0.00009 0.00000 -0.18167 -0.18135 -2.21230 D56 -2.13835 -0.00012 0.00000 -0.16833 -0.16779 -2.30614 D57 0.04454 -0.00016 0.00000 -0.18046 -0.18046 -0.13592 D58 2.07526 -0.00015 0.00000 -0.18622 -0.18559 1.88967 D59 2.11444 0.00001 0.00000 -0.17521 -0.17532 1.93912 D60 -1.98586 -0.00003 0.00000 -0.18734 -0.18799 -2.17384 D61 0.04487 -0.00002 0.00000 -0.19310 -0.19312 -0.14825 D62 0.16675 -0.00007 0.00000 -0.01411 -0.01431 0.15245 D63 -2.98389 -0.00015 0.00000 -0.00579 -0.00611 -2.99000 D64 1.84399 -0.00010 0.00000 0.01045 0.00959 1.85358 D65 -0.11067 0.00008 0.00000 0.02899 0.02913 -0.08154 D66 -2.77923 -0.00006 0.00000 0.00549 0.00562 -2.77360 D67 -1.28747 -0.00002 0.00000 0.00117 0.00042 -1.28705 D68 3.04105 0.00016 0.00000 0.01971 0.01995 3.06101 D69 0.37250 0.00002 0.00000 -0.00378 -0.00355 0.36895 D70 -0.15740 -0.00002 0.00000 -0.00516 -0.00496 -0.16236 D71 2.98597 0.00013 0.00000 0.00246 0.00271 2.98868 D72 -1.83165 0.00010 0.00000 0.00380 0.00463 -1.82701 D73 0.08505 0.00012 0.00000 0.02369 0.02348 0.10853 D74 2.82047 -0.00004 0.00000 -0.02442 -0.02470 2.79577 D75 1.30795 -0.00006 0.00000 -0.00476 -0.00396 1.30399 D76 -3.05854 -0.00004 0.00000 0.01514 0.01489 -3.04365 D77 -0.32312 -0.00020 0.00000 -0.03297 -0.03329 -0.35641 D78 -0.01000 0.00023 0.00000 -0.07659 -0.07646 -0.08646 D79 1.82790 -0.00007 0.00000 -0.04933 -0.04906 1.77884 D80 -1.82715 0.00006 0.00000 -0.02543 -0.02480 -1.85195 D81 -1.82274 0.00020 0.00000 -0.05875 -0.05887 -1.88161 D82 0.01516 -0.00010 0.00000 -0.03150 -0.03147 -0.01632 D83 2.64330 0.00003 0.00000 -0.00759 -0.00721 2.63609 D84 1.76001 0.00042 0.00000 -0.00898 -0.00968 1.75033 D85 -2.68528 0.00012 0.00000 0.01827 0.01772 -2.66756 D86 -0.05714 0.00025 0.00000 0.04218 0.04199 -0.01515 Item Value Threshold Converged? Maximum Force 0.005935 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.281277 0.001800 NO RMS Displacement 0.065724 0.001200 NO Predicted change in Energy=-1.648774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252357 -1.808603 -0.762758 2 6 0 -2.286865 -2.671747 0.329953 3 6 0 -0.249764 -0.872464 0.167313 4 6 0 -1.196313 -0.890622 -0.854005 5 1 0 -2.879972 -2.000969 -1.628673 6 1 0 0.654851 -0.282612 0.040483 7 1 0 -3.002416 -3.490884 0.331785 8 6 0 -0.709219 -1.114685 1.592344 9 1 0 0.143061 -1.343532 2.240247 10 1 0 -1.116004 -0.161918 1.956360 11 6 0 -1.806157 -2.216876 1.685068 12 1 0 -1.460120 -3.074928 2.271335 13 1 0 -2.674135 -1.823288 2.230019 14 1 0 -0.998286 -0.384434 -1.794931 15 6 0 -0.650083 -4.222971 -1.525998 16 8 0 0.184649 -3.434628 -2.322257 17 6 0 1.078758 -2.732806 -1.506616 18 6 0 0.643356 -2.925900 -0.103473 19 6 0 -0.404000 -3.847517 -0.116778 20 1 0 1.337125 -2.756181 0.709130 21 1 0 -0.667880 -4.535044 0.675540 22 8 0 -1.400213 -5.033938 -2.003105 23 8 0 2.000647 -2.104645 -1.965692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392921 0.000000 3 C 2.398284 2.722803 0.000000 4 C 1.402228 2.400722 1.392615 0.000000 5 H 1.086607 2.153587 3.378918 2.160483 0.000000 6 H 3.380193 3.800718 1.087355 2.143967 4.270106 7 H 2.142588 1.087658 3.802666 3.380749 2.465408 8 C 2.899880 2.550890 1.516734 2.504414 3.984046 9 H 3.869413 3.364211 2.161775 3.401977 4.953735 10 H 3.375866 3.211753 2.110908 2.904412 4.398426 11 C 2.521435 1.508086 2.556048 2.928780 3.490068 12 H 3.381855 2.148261 3.277608 3.822112 4.287124 13 H 3.022388 2.116627 3.322107 3.544718 3.868261 14 H 2.160169 3.377480 2.156122 1.086638 2.486276 15 C 2.996496 2.920601 3.775375 3.443035 3.149642 16 O 3.318883 3.704671 3.598799 3.245733 3.453742 17 C 3.536071 3.834597 2.833352 2.999249 4.027657 18 C 3.173036 2.972986 2.255568 2.844299 3.949122 19 C 2.826815 2.264329 2.992564 3.148728 3.438895 20 H 3.993587 3.644750 2.521938 3.513120 4.880530 21 H 3.465941 2.492472 3.721237 3.987551 4.077289 22 O 3.559129 3.436460 4.832403 4.304541 3.395407 23 O 4.429755 4.896361 3.336515 3.595866 4.893339 6 7 8 9 10 6 H 0.000000 7 H 4.873753 0.000000 8 C 2.227399 3.534697 0.000000 9 H 2.495284 4.259973 1.094773 0.000000 10 H 2.611720 4.156898 1.098065 1.749871 0.000000 11 C 3.535901 2.210318 1.557785 2.206899 2.184665 12 H 4.152931 2.512678 2.206226 2.359849 2.950127 13 H 4.271990 2.547927 2.183951 2.857773 2.294082 14 H 2.472241 4.264913 3.477134 4.301767 3.759728 15 C 4.436569 3.085577 4.403294 4.806751 5.369921 16 O 3.967220 4.147829 4.637374 5.019049 5.541560 17 C 2.928594 4.539865 3.926669 4.104217 4.839282 18 C 2.647230 3.714876 2.825907 2.871795 3.870123 19 C 3.722156 2.660857 3.237689 3.482066 4.288180 20 H 2.651628 4.417442 2.768050 2.401185 3.782013 21 H 4.498455 2.580406 3.541340 3.645776 4.578814 22 O 5.565487 3.224869 5.363327 5.831537 6.284482 23 O 3.025840 5.677208 4.580722 4.660455 5.373099 11 12 13 14 15 11 C 0.000000 12 H 1.095310 0.000000 13 H 1.097848 1.744174 0.000000 14 H 4.015083 4.897608 4.591186 0.000000 15 C 3.958772 4.048939 4.895195 3.863669 0.000000 16 O 4.637335 4.892416 5.611798 3.313773 1.397244 17 C 4.333101 4.564632 5.373441 3.148348 2.282511 18 C 3.114756 3.175930 4.203175 3.466276 2.319258 19 C 2.805652 2.723118 3.841676 3.893882 1.478994 20 H 3.335195 3.219730 4.390171 4.165291 3.331105 21 H 2.772855 2.303507 3.714173 4.841483 2.223618 22 O 4.658675 4.702356 5.463560 4.671485 1.203326 23 O 5.275642 5.556146 6.287824 3.461486 3.421550 16 17 18 19 20 16 O 0.000000 17 C 1.399019 0.000000 18 C 2.322115 1.481779 0.000000 19 C 2.319724 2.317930 1.395174 0.000000 20 H 3.313275 2.230881 1.081870 2.214645 0.000000 21 H 3.305225 3.325750 2.217103 1.081709 2.680583 22 O 2.274080 3.418626 3.496942 2.440955 4.476317 23 O 2.279000 1.206324 2.446336 3.498344 2.831860 21 22 23 21 H 0.000000 22 O 2.821409 0.000000 23 O 4.472581 4.488653 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 0.967154 -0.782767 1.428118 2 6 0 1.352619 -1.375753 0.228113 3 6 0 1.273519 1.342691 0.360253 4 6 0 0.913437 0.616931 1.492945 5 1 0 0.495902 -1.380020 2.203956 6 1 0 1.090823 2.414352 0.337779 7 1 0 1.243591 -2.451836 0.113404 8 6 0 2.406850 0.827917 -0.506379 9 1 0 2.403723 1.323706 -1.482448 10 1 0 3.340185 1.135261 -0.016306 11 6 0 2.385076 -0.722515 -0.655989 12 1 0 2.232633 -1.019943 -1.699062 13 1 0 3.365761 -1.130034 -0.377683 14 1 0 0.387665 1.101584 2.311148 15 6 0 -1.526124 -1.127959 -0.197734 16 8 0 -2.074661 0.023268 0.373296 17 6 0 -1.495115 1.154300 -0.211638 18 6 0 -0.363294 0.689844 -1.047661 19 6 0 -0.392886 -0.705015 -1.048800 20 1 0 0.028220 1.322997 -1.832694 21 1 0 -0.041914 -1.356664 -1.837640 22 8 0 -1.972002 -2.222310 0.029379 23 8 0 -1.912587 2.265862 0.001347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2251761 0.8459662 0.6456770 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2396782657 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= 8.34D-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= 0.999940 -0.010933 -0.000208 -0.000178 Ang= -1.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683024505 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237753 0.001023071 0.000565331 2 6 -0.001379387 -0.003250707 -0.003329101 3 6 0.000286348 0.000004641 0.001190831 4 6 -0.000078568 -0.000516551 -0.000159937 5 1 0.000010644 -0.000160951 0.000072881 6 1 -0.000032855 0.000013789 -0.000297618 7 1 -0.000115802 -0.000104417 -0.001000238 8 6 0.000032269 -0.000141303 -0.000959929 9 1 -0.000093449 -0.000490283 0.000097714 10 1 -0.000144663 -0.000160978 0.000374106 11 6 0.001972774 0.002027529 0.002989327 12 1 0.000098537 0.000055816 0.000374054 13 1 -0.000163851 0.000440566 -0.000270619 14 1 0.000004906 -0.000016891 -0.000003773 15 6 -0.001623826 -0.002458816 -0.000430287 16 8 0.000603544 0.000979046 -0.001426404 17 6 0.005528262 0.003834428 -0.000918244 18 6 0.000759448 0.000731617 -0.002221652 19 6 -0.001275811 0.000078975 0.001779560 20 1 0.000142461 0.000362343 -0.000245755 21 1 0.000049862 0.000054216 0.000071184 22 8 0.001255130 0.001894309 0.001046043 23 8 -0.006073726 -0.004199450 0.002702526 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073726 RMS 0.001633814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007860194 RMS 0.000767956 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 20 22 26 27 30 31 39 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03002 0.00120 0.00267 0.00666 0.01016 Eigenvalues --- 0.01297 0.01359 0.01495 0.01711 0.02149 Eigenvalues --- 0.02407 0.02458 0.02762 0.02991 0.03171 Eigenvalues --- 0.03690 0.03808 0.03900 0.03925 0.04083 Eigenvalues --- 0.04266 0.04404 0.04885 0.04983 0.05816 Eigenvalues --- 0.05998 0.06091 0.06270 0.07322 0.07566 Eigenvalues --- 0.08664 0.09709 0.10429 0.12074 0.12274 Eigenvalues --- 0.12598 0.13172 0.17058 0.17131 0.20747 Eigenvalues --- 0.21616 0.22137 0.22899 0.25055 0.25240 Eigenvalues --- 0.26634 0.27196 0.38438 0.38776 0.38965 Eigenvalues --- 0.39180 0.39223 0.39249 0.39361 0.39445 Eigenvalues --- 0.39517 0.39636 0.45149 0.49084 0.50679 Eigenvalues --- 0.61430 0.65110 0.76967 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D31 D85 1 0.57864 0.55690 0.14419 0.13281 -0.13208 D32 D2 D69 D11 D77 1 0.13207 -0.13184 -0.13095 0.12586 0.12581 RFO step: Lambda0=5.600845272D-05 Lambda=-6.56282309D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04217475 RMS(Int)= 0.00080804 Iteration 2 RMS(Cart)= 0.00105963 RMS(Int)= 0.00023057 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00023057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 -0.00016 0.00000 -0.00367 -0.00355 2.62869 R2 2.64983 -0.00004 0.00000 0.00136 0.00161 2.65143 R3 2.05339 -0.00003 0.00000 0.00018 0.00018 2.05357 R4 2.05538 0.00015 0.00000 -0.00023 -0.00023 2.05515 R5 2.84987 0.00360 0.00000 0.01693 0.01695 2.86682 R6 4.27896 -0.00093 0.00000 0.01126 0.01122 4.29019 R7 2.63166 0.00034 0.00000 -0.00323 -0.00310 2.62856 R8 2.05480 0.00002 0.00000 0.00017 0.00017 2.05497 R9 2.86621 -0.00024 0.00000 -0.00445 -0.00454 2.86168 R10 4.26241 -0.00043 0.00000 0.02790 0.02784 4.29024 R11 2.05345 0.00000 0.00000 0.00007 0.00007 2.05352 R12 2.06882 0.00008 0.00000 0.00066 0.00066 2.06949 R13 2.07504 0.00004 0.00000 0.00006 0.00006 2.07511 R14 2.94379 -0.00071 0.00000 0.00069 0.00061 2.94440 R15 2.06984 0.00018 0.00000 -0.00012 -0.00012 2.06972 R16 2.07463 0.00016 0.00000 0.00031 0.00031 2.07494 R17 2.64041 0.00110 0.00000 0.00570 0.00577 2.64617 R18 2.79489 0.00011 0.00000 0.00172 0.00167 2.79657 R19 2.27396 -0.00247 0.00000 -0.00287 -0.00287 2.27108 R20 2.64376 0.00013 0.00000 0.00284 0.00293 2.64669 R21 2.80016 -0.00122 0.00000 -0.00484 -0.00486 2.79530 R22 2.27962 -0.00786 0.00000 -0.00967 -0.00967 2.26995 R23 2.63650 0.00090 0.00000 -0.00187 -0.00214 2.63436 R24 2.04444 -0.00003 0.00000 -0.00027 -0.00027 2.04416 R25 2.04413 0.00001 0.00000 -0.00021 -0.00021 2.04392 A1 2.06619 0.00011 0.00000 0.00450 0.00422 2.07040 A2 2.09571 -0.00023 0.00000 -0.00158 -0.00144 2.09427 A3 2.09328 0.00008 0.00000 -0.00327 -0.00315 2.09013 A4 2.07636 -0.00001 0.00000 -0.00104 -0.00094 2.07542 A5 2.10610 -0.00081 0.00000 -0.01526 -0.01544 2.09066 A6 1.71772 0.00013 0.00000 0.00686 0.00671 1.72443 A7 2.02122 0.00083 0.00000 0.01432 0.01445 2.03567 A8 1.72776 0.00011 0.00000 -0.00210 -0.00189 1.72587 A9 1.63969 -0.00026 0.00000 -0.00027 -0.00041 1.63929 A10 2.07944 -0.00009 0.00000 -0.00287 -0.00286 2.07658 A11 2.07266 0.00000 0.00000 0.01049 0.01009 2.08275 A12 1.74083 -0.00029 0.00000 -0.01272 -0.01274 1.72810 A13 2.03559 0.00011 0.00000 0.00203 0.00218 2.03776 A14 1.72180 0.00000 0.00000 -0.00040 -0.00021 1.72159 A15 1.65826 0.00027 0.00000 -0.00752 -0.00765 1.65061 A16 2.06315 0.00040 0.00000 0.00549 0.00522 2.06837 A17 2.09273 -0.00023 0.00000 -0.00270 -0.00258 2.09015 A18 2.10029 -0.00017 0.00000 -0.00307 -0.00294 2.09735 A19 1.93220 0.00019 0.00000 -0.00073 -0.00030 1.93191 A20 1.85992 0.00004 0.00000 0.00439 0.00463 1.86455 A21 1.96300 0.00034 0.00000 0.00706 0.00599 1.96899 A22 1.84792 0.00011 0.00000 -0.00212 -0.00230 1.84562 A23 1.94450 -0.00039 0.00000 -0.00557 -0.00535 1.93915 A24 1.91062 -0.00029 0.00000 -0.00320 -0.00284 1.90778 A25 1.96533 -0.00008 0.00000 0.00401 0.00308 1.96841 A26 1.92344 0.00018 0.00000 0.00323 0.00348 1.92692 A27 1.87775 0.00002 0.00000 -0.00815 -0.00781 1.86994 A28 1.94300 -0.00018 0.00000 -0.00333 -0.00308 1.93992 A29 1.90987 -0.00001 0.00000 -0.00054 -0.00026 1.90961 A30 1.83894 0.00008 0.00000 0.00458 0.00444 1.84338 A31 1.87587 0.00005 0.00000 -0.00022 -0.00037 1.87550 A32 2.12552 0.00009 0.00000 0.00030 0.00036 2.12588 A33 2.28179 -0.00014 0.00000 -0.00008 -0.00002 2.28178 A34 1.90986 -0.00053 0.00000 -0.00302 -0.00298 1.90688 A35 1.87434 0.00061 0.00000 0.00093 0.00084 1.87519 A36 2.12676 -0.00066 0.00000 -0.00156 -0.00151 2.12524 A37 2.28204 0.00005 0.00000 0.00064 0.00068 2.28272 A38 1.68242 0.00006 0.00000 0.01650 0.01691 1.69934 A39 1.88102 -0.00011 0.00000 -0.00738 -0.00822 1.87280 A40 1.59173 -0.00013 0.00000 -0.02138 -0.02104 1.57069 A41 1.87301 0.00016 0.00000 0.00360 0.00362 1.87663 A42 2.09714 -0.00019 0.00000 -0.00265 -0.00262 2.09452 A43 2.20457 0.00011 0.00000 0.00649 0.00637 2.21094 A44 1.75325 -0.00042 0.00000 -0.03599 -0.03556 1.71769 A45 1.85390 0.00033 0.00000 0.01448 0.01356 1.86746 A46 1.55347 0.00008 0.00000 0.00643 0.00669 1.56017 A47 1.87726 -0.00030 0.00000 -0.00155 -0.00143 1.87582 A48 2.08975 0.00012 0.00000 0.00383 0.00375 2.09350 A49 2.20931 0.00018 0.00000 0.00350 0.00345 2.21276 D1 -2.96973 0.00012 0.00000 0.00298 0.00310 -2.96663 D2 0.60700 -0.00010 0.00000 0.00454 0.00444 0.61145 D3 -1.13328 0.00033 0.00000 0.00439 0.00470 -1.12859 D4 -0.08028 -0.00004 0.00000 0.00100 0.00103 -0.07925 D5 -2.78674 -0.00026 0.00000 0.00255 0.00237 -2.78437 D6 1.75616 0.00017 0.00000 0.00240 0.00262 1.75879 D7 -0.02114 -0.00018 0.00000 0.01033 0.01032 -0.01082 D8 2.87375 -0.00020 0.00000 0.00863 0.00857 2.88232 D9 -2.91095 0.00002 0.00000 0.01206 0.01214 -2.89881 D10 -0.01606 0.00000 0.00000 0.01036 0.01039 -0.00567 D11 -0.49521 -0.00008 0.00000 -0.05382 -0.05375 -0.54896 D12 -2.67617 0.00007 0.00000 -0.05488 -0.05467 -2.73084 D13 1.61069 -0.00013 0.00000 -0.05751 -0.05742 1.55327 D14 3.06846 -0.00011 0.00000 -0.04895 -0.04900 3.01947 D15 0.88751 0.00004 0.00000 -0.05001 -0.04992 0.83759 D16 -1.10882 -0.00016 0.00000 -0.05263 -0.05267 -1.16149 D17 1.28873 -0.00025 0.00000 -0.04893 -0.04917 1.23955 D18 -0.89223 -0.00010 0.00000 -0.04999 -0.05010 -0.94232 D19 -2.88855 -0.00030 0.00000 -0.05261 -0.05285 -2.94140 D20 -0.88960 -0.00029 0.00000 -0.05041 -0.05040 -0.94000 D21 1.06363 -0.00068 0.00000 -0.06148 -0.06168 1.00195 D22 -2.98541 -0.00039 0.00000 -0.05250 -0.05259 -3.03799 D23 1.22699 -0.00024 0.00000 -0.05017 -0.05005 1.17694 D24 -3.10298 -0.00063 0.00000 -0.06124 -0.06132 3.11889 D25 -0.86882 -0.00034 0.00000 -0.05226 -0.05223 -0.92106 D26 -3.01557 0.00057 0.00000 -0.03589 -0.03563 -3.05120 D27 -1.06235 0.00019 0.00000 -0.04696 -0.04691 -1.10926 D28 1.17180 0.00047 0.00000 -0.03798 -0.03781 1.13399 D29 2.97546 -0.00019 0.00000 -0.00564 -0.00562 2.96984 D30 0.08168 -0.00016 0.00000 -0.00399 -0.00392 0.07776 D31 -0.63661 -0.00013 0.00000 0.01719 0.01732 -0.61929 D32 2.75280 -0.00009 0.00000 0.01884 0.01902 2.77182 D33 1.13076 0.00002 0.00000 0.00378 0.00348 1.13424 D34 -1.76302 0.00005 0.00000 0.00543 0.00518 -1.75783 D35 2.87158 -0.00024 0.00000 -0.07037 -0.07054 2.80104 D36 -1.41002 0.00001 0.00000 -0.07081 -0.07084 -1.48086 D37 0.68365 -0.00013 0.00000 -0.06779 -0.06778 0.61587 D38 -0.72885 -0.00022 0.00000 -0.04948 -0.04951 -0.77836 D39 1.27273 0.00002 0.00000 -0.04992 -0.04981 1.22292 D40 -2.91678 -0.00011 0.00000 -0.04690 -0.04675 -2.96354 D41 1.05649 -0.00006 0.00000 -0.05354 -0.05340 1.00308 D42 3.05807 0.00018 0.00000 -0.05398 -0.05370 3.00437 D43 -1.13145 0.00005 0.00000 -0.05096 -0.05064 -1.18209 D44 1.02086 0.00003 0.00000 -0.04667 -0.04656 0.97430 D45 -0.90799 -0.00014 0.00000 -0.05512 -0.05490 -0.96289 D46 3.12449 -0.00018 0.00000 -0.05090 -0.05088 3.07361 D47 -1.10375 0.00021 0.00000 -0.03990 -0.03992 -1.14368 D48 -3.03260 0.00003 0.00000 -0.04835 -0.04827 -3.08087 D49 0.99988 0.00000 0.00000 -0.04413 -0.04425 0.95563 D50 3.12107 0.00003 0.00000 -0.04027 -0.04047 3.08060 D51 1.19223 -0.00014 0.00000 -0.04871 -0.04881 1.14341 D52 -1.05848 -0.00017 0.00000 -0.04449 -0.04479 -1.10327 D53 -0.12493 0.00018 0.00000 0.08028 0.08041 -0.04452 D54 2.04529 0.00022 0.00000 0.08502 0.08496 2.13026 D55 -2.21230 0.00021 0.00000 0.08834 0.08844 -2.12386 D56 -2.30614 -0.00003 0.00000 0.08017 0.08039 -2.22575 D57 -0.13592 0.00002 0.00000 0.08491 0.08494 -0.05097 D58 1.88967 0.00001 0.00000 0.08823 0.08842 1.97809 D59 1.93912 0.00024 0.00000 0.08805 0.08807 2.02719 D60 -2.17384 0.00029 0.00000 0.09279 0.09263 -2.08121 D61 -0.14825 0.00028 0.00000 0.09611 0.09610 -0.05215 D62 0.15245 0.00005 0.00000 0.00603 0.00588 0.15832 D63 -2.99000 -0.00013 0.00000 -0.00009 -0.00030 -2.99030 D64 1.85358 0.00003 0.00000 -0.01088 -0.01135 1.84223 D65 -0.08154 -0.00006 0.00000 -0.01153 -0.01144 -0.09298 D66 -2.77360 -0.00010 0.00000 -0.02363 -0.02364 -2.79725 D67 -1.28705 0.00024 0.00000 -0.00402 -0.00442 -1.29147 D68 3.06101 0.00015 0.00000 -0.00467 -0.00451 3.05650 D69 0.36895 0.00011 0.00000 -0.01677 -0.01671 0.35223 D70 -0.16236 -0.00010 0.00000 0.00119 0.00134 -0.16102 D71 2.98868 0.00003 0.00000 0.00005 0.00025 2.98893 D72 -1.82701 0.00016 0.00000 -0.00723 -0.00670 -1.83372 D73 0.10853 0.00010 0.00000 -0.00809 -0.00820 0.10033 D74 2.79577 0.00030 0.00000 0.00838 0.00831 2.80408 D75 1.30399 0.00000 0.00000 -0.00597 -0.00550 1.29849 D76 -3.04365 -0.00005 0.00000 -0.00683 -0.00700 -3.05065 D77 -0.35641 0.00015 0.00000 0.00964 0.00952 -0.34690 D78 -0.08646 0.00055 0.00000 0.06386 0.06391 -0.02255 D79 1.77884 0.00010 0.00000 0.02890 0.02903 1.80786 D80 -1.85195 0.00010 0.00000 0.04203 0.04227 -1.80968 D81 -1.88161 0.00046 0.00000 0.04682 0.04677 -1.83484 D82 -0.01632 0.00001 0.00000 0.01186 0.01188 -0.00444 D83 2.63609 0.00001 0.00000 0.02499 0.02512 2.66121 D84 1.75033 0.00035 0.00000 0.03219 0.03193 1.78226 D85 -2.66756 -0.00011 0.00000 -0.00277 -0.00296 -2.67052 D86 -0.01515 -0.00010 0.00000 0.01036 0.01028 -0.00487 Item Value Threshold Converged? Maximum Force 0.007860 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 0.170962 0.001800 NO RMS Displacement 0.042116 0.001200 NO Predicted change in Energy=-3.600276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234550 -1.807907 -0.777395 2 6 0 -2.285957 -2.681017 0.304285 3 6 0 -0.252306 -0.858168 0.189635 4 6 0 -1.187116 -0.876476 -0.840220 5 1 0 -2.839205 -1.999889 -1.659695 6 1 0 0.646945 -0.257687 0.074302 7 1 0 -2.991608 -3.508161 0.279277 8 6 0 -0.703722 -1.144594 1.606459 9 1 0 0.146915 -1.434001 2.232525 10 1 0 -1.070030 -0.196161 2.021324 11 6 0 -1.838955 -2.209595 1.675201 12 1 0 -1.543233 -3.062962 2.294783 13 1 0 -2.717438 -1.775144 2.170322 14 1 0 -0.983136 -0.356285 -1.772236 15 6 0 -0.652611 -4.245026 -1.488400 16 8 0 0.146533 -3.454442 -2.323368 17 6 0 1.054215 -2.728489 -1.541895 18 6 0 0.665258 -2.910594 -0.126404 19 6 0 -0.374057 -3.839060 -0.092821 20 1 0 1.380056 -2.712131 0.660874 21 1 0 -0.621574 -4.504861 0.722837 22 8 0 -1.404155 -5.072775 -1.929251 23 8 0 1.948396 -2.095768 -2.034849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391041 0.000000 3 C 2.401342 2.733434 0.000000 4 C 1.403078 2.402854 1.390973 0.000000 5 H 1.086700 2.151100 3.378697 2.159397 0.000000 6 H 3.381063 3.811474 1.087442 2.140801 4.265590 7 H 2.140223 1.087537 3.812385 3.381602 2.461244 8 C 2.909670 2.561195 1.514334 2.508345 3.994944 9 H 3.856268 3.345448 2.159713 3.395914 4.938270 10 H 3.433170 3.255950 2.112347 2.943632 4.464673 11 C 2.516560 1.517057 2.559436 2.920520 3.487980 12 H 3.389890 2.158611 3.310477 3.838721 4.295062 13 H 2.987188 2.118697 3.292544 3.494689 3.838537 14 H 2.159387 3.378411 2.152890 1.086674 2.481752 15 C 2.991255 2.885768 3.800902 3.471737 3.138658 16 O 3.281869 3.663298 3.635230 3.259487 3.386860 17 C 3.499701 3.816724 2.864140 2.990964 3.962758 18 C 3.169952 2.991299 2.270299 2.842262 3.932127 19 C 2.838250 2.270269 2.996719 3.161736 3.451753 20 H 3.993947 3.683446 2.514727 3.494750 4.867698 21 H 3.482233 2.504349 3.703921 3.991009 4.107216 22 O 3.560294 3.389212 4.855857 4.340739 3.402155 23 O 4.377338 4.872761 3.364977 3.570048 4.803234 6 7 8 9 10 6 H 0.000000 7 H 4.883305 0.000000 8 C 2.226749 3.547151 0.000000 9 H 2.508321 4.238826 1.095125 0.000000 10 H 2.596667 4.206724 1.098098 1.748659 0.000000 11 C 3.542953 2.227888 1.558109 2.203596 2.182879 12 H 4.194876 2.521558 2.204247 2.348189 2.918433 13 H 4.244414 2.579644 2.184168 2.885267 2.286775 14 H 2.465074 4.263448 3.480673 4.298442 3.797932 15 C 4.475462 3.023005 4.381032 4.731426 5.374542 16 O 4.027217 4.077325 4.637011 4.983808 5.565318 17 C 2.980407 4.504802 3.938426 4.092083 4.860209 18 C 2.660551 3.727511 2.827662 2.830822 3.871964 19 C 3.727816 2.664494 3.202558 3.385699 4.269040 20 H 2.627892 4.459902 2.773704 2.371570 3.766145 21 H 4.479757 2.609065 3.475475 3.507123 4.522397 22 O 5.604133 3.137773 5.331271 5.741679 6.284906 23 O 3.085585 5.635040 4.604083 4.679076 5.401105 11 12 13 14 15 11 C 0.000000 12 H 1.095248 0.000000 13 H 1.098010 1.747204 0.000000 14 H 4.006495 4.917362 4.534835 0.000000 15 C 3.944459 4.062383 4.873405 3.913070 0.000000 16 O 4.634691 4.933141 5.587094 3.343423 1.400295 17 C 4.357681 4.645288 5.377247 3.135476 2.283856 18 C 3.163584 3.280670 4.243446 3.456944 2.317870 19 C 2.815490 2.769468 3.856553 3.914223 1.479879 20 H 3.412247 3.367248 4.466076 4.129735 3.331798 21 H 2.767175 2.323691 3.733526 4.854564 2.226667 22 O 4.623735 4.679866 5.422691 4.737847 1.201805 23 O 5.302966 5.645586 6.289377 3.418866 3.418063 16 17 18 19 20 16 O 0.000000 17 C 1.400569 0.000000 18 C 2.321960 1.479210 0.000000 19 C 2.322560 2.318004 1.394042 0.000000 20 H 3.313352 2.226798 1.081725 2.216965 0.000000 21 H 3.312511 3.330581 2.217845 1.081597 2.687794 22 O 2.275734 3.418962 3.493960 2.440416 4.475848 23 O 2.275071 1.201208 2.439783 3.493469 2.823089 21 22 23 21 H 0.000000 22 O 2.822858 0.000000 23 O 4.473623 4.484788 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 0.942670 -0.725220 1.451548 2 6 0 1.320818 -1.372825 0.279965 3 6 0 1.303200 1.360300 0.317059 4 6 0 0.926971 0.677660 1.469126 5 1 0 0.445941 -1.280102 2.242929 6 1 0 1.141713 2.434408 0.264654 7 1 0 1.178731 -2.448384 0.204336 8 6 0 2.403005 0.792882 -0.555680 9 1 0 2.356688 1.219912 -1.563052 10 1 0 3.355429 1.135837 -0.130133 11 6 0 2.391993 -0.764395 -0.605392 12 1 0 2.288185 -1.126207 -1.633927 13 1 0 3.358878 -1.147611 -0.253390 14 1 0 0.413670 1.201280 2.271128 15 6 0 -1.514267 -1.137108 -0.204174 16 8 0 -2.070718 0.008328 0.378206 17 6 0 -1.504130 1.146721 -0.208847 18 6 0 -0.378404 0.695225 -1.055580 19 6 0 -0.386406 -0.698794 -1.056144 20 1 0 0.003903 1.339482 -1.835903 21 1 0 -0.015884 -1.348239 -1.837672 22 8 0 -1.946442 -2.235724 0.020780 23 8 0 -1.927833 2.249014 0.010981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237858 0.8472954 0.6463917 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2324763357 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= 8.27D-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= 0.999962 0.008715 0.000290 -0.000308 Ang= 1.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683360760 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000330221 -0.000096264 -0.000100191 2 6 0.000546418 0.000625669 0.000684067 3 6 -0.000270794 0.000191543 -0.000368958 4 6 0.000137184 0.000174494 0.000059905 5 1 0.000034728 -0.000011374 -0.000029251 6 1 0.000037806 -0.000041965 0.000060260 7 1 0.000141521 -0.000078525 0.000119407 8 6 -0.000089535 -0.000256100 0.000333940 9 1 0.000078419 -0.000015530 -0.000134616 10 1 0.000029897 -0.000027223 0.000119976 11 6 -0.000358872 -0.000441296 -0.000633053 12 1 -0.000181911 0.000054870 0.000085274 13 1 0.000075617 0.000142773 -0.000122484 14 1 0.000031113 -0.000015006 0.000012092 15 6 0.000046042 0.000063075 -0.000056705 16 8 -0.000138787 -0.000149173 0.000307362 17 6 -0.000779204 -0.000386482 0.000084069 18 6 -0.000091732 -0.000419390 0.000103321 19 6 0.000290743 0.000035938 -0.000290657 20 1 -0.000065344 0.000057389 0.000032400 21 1 0.000095365 0.000033478 0.000046599 22 8 0.000096113 0.000140265 0.000018749 23 8 0.000665435 0.000418833 -0.000331505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779204 RMS 0.000261632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000851042 RMS 0.000117581 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 19 20 22 24 25 26 27 29 30 31 32 33 34 35 36 38 39 40 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02999 0.00103 0.00282 0.00660 0.01028 Eigenvalues --- 0.01329 0.01395 0.01496 0.01737 0.02148 Eigenvalues --- 0.02403 0.02490 0.02780 0.02963 0.03169 Eigenvalues --- 0.03683 0.03808 0.03915 0.03922 0.04091 Eigenvalues --- 0.04273 0.04401 0.04888 0.04967 0.05826 Eigenvalues --- 0.06017 0.06100 0.06231 0.07366 0.07575 Eigenvalues --- 0.08696 0.09737 0.10540 0.12075 0.12273 Eigenvalues --- 0.12613 0.13189 0.17097 0.17195 0.20797 Eigenvalues --- 0.21978 0.22151 0.22961 0.25117 0.25347 Eigenvalues --- 0.26663 0.27283 0.38439 0.38776 0.38966 Eigenvalues --- 0.39181 0.39223 0.39251 0.39361 0.39445 Eigenvalues --- 0.39519 0.39636 0.45184 0.49104 0.50700 Eigenvalues --- 0.61560 0.65204 0.77223 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D31 D32 1 0.59003 0.54699 0.14245 0.13632 0.13584 D69 D85 D37 D2 D77 1 -0.13215 -0.13068 -0.12828 -0.12770 0.12605 RFO step: Lambda0=2.182138373D-06 Lambda=-9.12135044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02405154 RMS(Int)= 0.00031880 Iteration 2 RMS(Cart)= 0.00041160 RMS(Int)= 0.00007926 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62869 0.00006 0.00000 0.00085 0.00086 2.62955 R2 2.65143 0.00005 0.00000 -0.00026 -0.00024 2.65119 R3 2.05357 0.00001 0.00000 -0.00008 -0.00008 2.05349 R4 2.05515 -0.00003 0.00000 -0.00008 -0.00008 2.05506 R5 2.86682 -0.00077 0.00000 -0.00666 -0.00666 2.86017 R6 4.29019 0.00014 0.00000 -0.00395 -0.00396 4.28623 R7 2.62856 -0.00015 0.00000 0.00083 0.00083 2.62939 R8 2.05497 0.00000 0.00000 0.00012 0.00012 2.05509 R9 2.86168 0.00022 0.00000 0.00278 0.00279 2.86447 R10 4.29024 0.00011 0.00000 -0.00671 -0.00672 4.28352 R11 2.05352 -0.00001 0.00000 -0.00002 -0.00002 2.05349 R12 2.06949 -0.00002 0.00000 -0.00006 -0.00006 2.06942 R13 2.07511 0.00002 0.00000 -0.00019 -0.00019 2.07491 R14 2.94440 -0.00009 0.00000 0.00040 0.00042 2.94482 R15 2.06972 -0.00005 0.00000 -0.00036 -0.00036 2.06936 R16 2.07494 -0.00006 0.00000 -0.00001 -0.00001 2.07493 R17 2.64617 -0.00030 0.00000 -0.00005 -0.00001 2.64616 R18 2.79657 -0.00014 0.00000 -0.00114 -0.00115 2.79542 R19 2.27108 -0.00017 0.00000 -0.00031 -0.00031 2.27077 R20 2.64669 -0.00011 0.00000 -0.00022 -0.00019 2.64650 R21 2.79530 0.00009 0.00000 0.00071 0.00069 2.79599 R22 2.26995 0.00085 0.00000 0.00151 0.00151 2.27147 R23 2.63436 -0.00037 0.00000 0.00060 0.00052 2.63488 R24 2.04416 0.00000 0.00000 -0.00014 -0.00014 2.04402 R25 2.04392 0.00000 0.00000 0.00014 0.00014 2.04406 A1 2.07040 -0.00009 0.00000 -0.00249 -0.00259 2.06782 A2 2.09427 0.00007 0.00000 0.00224 0.00229 2.09656 A3 2.09013 0.00002 0.00000 0.00062 0.00067 2.09080 A4 2.07542 -0.00002 0.00000 0.00026 0.00027 2.07569 A5 2.09066 0.00019 0.00000 -0.00269 -0.00284 2.08781 A6 1.72443 0.00001 0.00000 0.00348 0.00352 1.72795 A7 2.03567 -0.00018 0.00000 -0.00068 -0.00056 2.03511 A8 1.72587 -0.00006 0.00000 -0.00504 -0.00500 1.72087 A9 1.63929 0.00007 0.00000 0.00877 0.00869 1.64798 A10 2.07658 -0.00003 0.00000 0.00004 0.00004 2.07663 A11 2.08275 0.00004 0.00000 0.00574 0.00564 2.08839 A12 1.72810 0.00006 0.00000 0.00014 0.00018 1.72828 A13 2.03776 0.00001 0.00000 -0.00345 -0.00335 2.03441 A14 1.72159 -0.00002 0.00000 0.00007 0.00011 1.72170 A15 1.65061 -0.00009 0.00000 -0.00563 -0.00574 1.64487 A16 2.06837 -0.00009 0.00000 -0.00052 -0.00063 2.06774 A17 2.09015 0.00007 0.00000 0.00102 0.00106 2.09121 A18 2.09735 0.00001 0.00000 -0.00179 -0.00175 2.09561 A19 1.93191 -0.00002 0.00000 -0.00418 -0.00405 1.92786 A20 1.86455 0.00005 0.00000 0.00325 0.00339 1.86794 A21 1.96899 -0.00010 0.00000 -0.00064 -0.00107 1.96792 A22 1.84562 -0.00002 0.00000 -0.00079 -0.00086 1.84476 A23 1.93915 0.00009 0.00000 0.00229 0.00242 1.94157 A24 1.90778 0.00000 0.00000 0.00016 0.00028 1.90807 A25 1.96841 0.00006 0.00000 -0.00020 -0.00066 1.96775 A26 1.92692 -0.00005 0.00000 0.00302 0.00318 1.93010 A27 1.86994 0.00003 0.00000 -0.00270 -0.00259 1.86735 A28 1.93992 0.00002 0.00000 0.00097 0.00108 1.94101 A29 1.90961 -0.00007 0.00000 -0.00229 -0.00215 1.90747 A30 1.84338 0.00001 0.00000 0.00107 0.00101 1.84439 A31 1.87550 0.00001 0.00000 -0.00039 -0.00043 1.87507 A32 2.12588 -0.00005 0.00000 -0.00037 -0.00035 2.12553 A33 2.28178 0.00004 0.00000 0.00075 0.00077 2.28255 A34 1.90688 0.00005 0.00000 0.00045 0.00047 1.90735 A35 1.87519 -0.00010 0.00000 -0.00008 -0.00012 1.87506 A36 2.12524 0.00008 0.00000 0.00065 0.00067 2.12592 A37 2.28272 0.00003 0.00000 -0.00057 -0.00054 2.28217 A38 1.69934 -0.00003 0.00000 0.01034 0.01043 1.70976 A39 1.87280 0.00002 0.00000 -0.00283 -0.00301 1.86980 A40 1.57069 -0.00001 0.00000 -0.00365 -0.00359 1.56709 A41 1.87663 -0.00001 0.00000 -0.00065 -0.00062 1.87601 A42 2.09452 0.00006 0.00000 0.00012 0.00013 2.09465 A43 2.21094 -0.00004 0.00000 -0.00067 -0.00070 2.21023 A44 1.71769 0.00000 0.00000 -0.01115 -0.01106 1.70663 A45 1.86746 -0.00005 0.00000 0.00232 0.00215 1.86962 A46 1.56017 0.00003 0.00000 0.00812 0.00819 1.56836 A47 1.87582 0.00006 0.00000 0.00066 0.00069 1.87651 A48 2.09350 0.00001 0.00000 0.00134 0.00137 2.09487 A49 2.21276 -0.00006 0.00000 -0.00240 -0.00245 2.21031 D1 -2.96663 -0.00001 0.00000 -0.00052 -0.00055 -2.96718 D2 0.61145 0.00006 0.00000 0.00751 0.00743 0.61888 D3 -1.12859 -0.00008 0.00000 -0.00427 -0.00422 -1.13281 D4 -0.07925 -0.00001 0.00000 0.00120 0.00118 -0.07807 D5 -2.78437 0.00005 0.00000 0.00923 0.00916 -2.77520 D6 1.75879 -0.00008 0.00000 -0.00255 -0.00249 1.75630 D7 -0.01082 0.00006 0.00000 0.01416 0.01416 0.00335 D8 2.88232 0.00002 0.00000 0.00811 0.00811 2.89043 D9 -2.89881 0.00005 0.00000 0.01220 0.01219 -2.88661 D10 -0.00567 0.00001 0.00000 0.00615 0.00614 0.00047 D11 -0.54896 -0.00009 0.00000 -0.04351 -0.04352 -0.59248 D12 -2.73084 -0.00012 0.00000 -0.04697 -0.04693 -2.77776 D13 1.55327 -0.00012 0.00000 -0.04828 -0.04830 1.50496 D14 3.01947 -0.00006 0.00000 -0.03589 -0.03594 2.98353 D15 0.83759 -0.00009 0.00000 -0.03936 -0.03934 0.79825 D16 -1.16149 -0.00009 0.00000 -0.04067 -0.04072 -1.20221 D17 1.23955 0.00000 0.00000 -0.03469 -0.03476 1.20480 D18 -0.94232 -0.00003 0.00000 -0.03815 -0.03816 -0.98048 D19 -2.94140 -0.00003 0.00000 -0.03947 -0.03954 -2.98094 D20 -0.94000 0.00005 0.00000 -0.01881 -0.01882 -0.95881 D21 1.00195 0.00010 0.00000 -0.02174 -0.02174 0.98021 D22 -3.03799 0.00004 0.00000 -0.02068 -0.02068 -3.05868 D23 1.17694 0.00002 0.00000 -0.01896 -0.01895 1.15799 D24 3.11889 0.00007 0.00000 -0.02190 -0.02187 3.09702 D25 -0.92106 0.00000 0.00000 -0.02084 -0.02081 -0.94187 D26 -3.05120 -0.00016 0.00000 -0.01860 -0.01849 -3.06969 D27 -1.10926 -0.00011 0.00000 -0.02154 -0.02141 -1.13067 D28 1.13399 -0.00017 0.00000 -0.02047 -0.02036 1.11363 D29 2.96984 -0.00001 0.00000 -0.00367 -0.00366 2.96618 D30 0.07776 0.00002 0.00000 0.00200 0.00200 0.07976 D31 -0.61929 0.00004 0.00000 0.00116 0.00124 -0.61805 D32 2.77182 0.00007 0.00000 0.00683 0.00690 2.77872 D33 1.13424 -0.00002 0.00000 -0.00386 -0.00392 1.13032 D34 -1.75783 0.00001 0.00000 0.00181 0.00174 -1.75609 D35 2.80104 0.00000 0.00000 -0.03800 -0.03806 2.76297 D36 -1.48086 0.00000 0.00000 -0.03925 -0.03926 -1.52012 D37 0.61587 -0.00003 0.00000 -0.03729 -0.03730 0.57857 D38 -0.77836 0.00004 0.00000 -0.03246 -0.03249 -0.81085 D39 1.22292 0.00003 0.00000 -0.03371 -0.03368 1.18924 D40 -2.96354 0.00001 0.00000 -0.03175 -0.03172 -2.99526 D41 1.00308 -0.00003 0.00000 -0.03603 -0.03602 0.96706 D42 3.00437 -0.00003 0.00000 -0.03728 -0.03722 2.96715 D43 -1.18209 -0.00006 0.00000 -0.03532 -0.03526 -1.21735 D44 0.97430 -0.00009 0.00000 -0.02158 -0.02158 0.95272 D45 -0.96289 -0.00007 0.00000 -0.02411 -0.02412 -0.98701 D46 3.07361 -0.00003 0.00000 -0.02122 -0.02121 3.05240 D47 -1.14368 -0.00008 0.00000 -0.02168 -0.02171 -1.16538 D48 -3.08087 -0.00006 0.00000 -0.02421 -0.02425 -3.10511 D49 0.95563 -0.00002 0.00000 -0.02132 -0.02133 0.93430 D50 3.08060 -0.00006 0.00000 -0.01695 -0.01707 3.06354 D51 1.14341 -0.00005 0.00000 -0.01948 -0.01961 1.12381 D52 -1.10327 -0.00001 0.00000 -0.01659 -0.01669 -1.11996 D53 -0.04452 0.00007 0.00000 0.05396 0.05393 0.00942 D54 2.13026 0.00006 0.00000 0.05856 0.05849 2.18875 D55 -2.12386 0.00004 0.00000 0.05905 0.05905 -2.06481 D56 -2.22575 0.00010 0.00000 0.05820 0.05824 -2.16752 D57 -0.05097 0.00010 0.00000 0.06280 0.06280 0.01182 D58 1.97809 0.00007 0.00000 0.06328 0.06335 2.04145 D59 2.02719 0.00007 0.00000 0.05774 0.05770 2.08490 D60 -2.08121 0.00006 0.00000 0.06234 0.06226 -2.01895 D61 -0.05215 0.00004 0.00000 0.06283 0.06282 0.01067 D62 0.15832 -0.00001 0.00000 0.00169 0.00165 0.15998 D63 -2.99030 -0.00001 0.00000 0.00047 0.00043 -2.98987 D64 1.84223 -0.00003 0.00000 -0.00587 -0.00598 1.83625 D65 -0.09298 0.00001 0.00000 -0.00419 -0.00417 -0.09715 D66 -2.79725 0.00001 0.00000 -0.00268 -0.00266 -2.79991 D67 -1.29147 -0.00002 0.00000 -0.00450 -0.00459 -1.29607 D68 3.05650 0.00002 0.00000 -0.00281 -0.00278 3.05371 D69 0.35223 0.00002 0.00000 -0.00131 -0.00128 0.35095 D70 -0.16102 0.00001 0.00000 0.00132 0.00135 -0.15966 D71 2.98893 -0.00002 0.00000 0.00070 0.00075 2.98968 D72 -1.83372 -0.00002 0.00000 -0.00481 -0.00469 -1.83841 D73 0.10033 -0.00001 0.00000 -0.00403 -0.00405 0.09628 D74 2.80408 0.00000 0.00000 -0.00665 -0.00666 2.79742 D75 1.29849 0.00001 0.00000 -0.00410 -0.00400 1.29449 D76 -3.05065 0.00003 0.00000 -0.00333 -0.00336 -3.05401 D77 -0.34690 0.00003 0.00000 -0.00595 -0.00597 -0.35287 D78 -0.02255 -0.00004 0.00000 0.02646 0.02645 0.00391 D79 1.80786 -0.00004 0.00000 0.01515 0.01519 1.82305 D80 -1.80968 -0.00001 0.00000 0.01481 0.01488 -1.79479 D81 -1.83484 -0.00001 0.00000 0.01626 0.01621 -1.81863 D82 -0.00444 -0.00001 0.00000 0.00495 0.00495 0.00052 D83 2.66121 0.00002 0.00000 0.00461 0.00464 2.66585 D84 1.78226 -0.00005 0.00000 0.01884 0.01877 1.80103 D85 -2.67052 -0.00005 0.00000 0.00754 0.00751 -2.66300 D86 -0.00487 -0.00002 0.00000 0.00720 0.00720 0.00233 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.113313 0.001800 NO RMS Displacement 0.024054 0.001200 NO Predicted change in Energy=-4.770665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227194 -1.808874 -0.785056 2 6 0 -2.279929 -2.683659 0.295792 3 6 0 -0.254480 -0.856184 0.197980 4 6 0 -1.187415 -0.868284 -0.834259 5 1 0 -2.821952 -2.003236 -1.673490 6 1 0 0.641961 -0.249877 0.090953 7 1 0 -2.977224 -3.517575 0.264071 8 6 0 -0.698500 -1.165571 1.613892 9 1 0 0.153580 -1.491534 2.219639 10 1 0 -1.035079 -0.220013 2.059125 11 6 0 -1.859770 -2.203313 1.668206 12 1 0 -1.603196 -3.051734 2.311245 13 1 0 -2.741025 -1.737731 2.128903 14 1 0 -0.981776 -0.338111 -1.760253 15 6 0 -0.651085 -4.255358 -1.470051 16 8 0 0.130778 -3.465745 -2.322113 17 6 0 1.041449 -2.724110 -1.559244 18 6 0 0.672690 -2.897348 -0.136869 19 6 0 -0.360777 -3.831771 -0.082773 20 1 0 1.397520 -2.690938 0.639008 21 1 0 -0.594084 -4.489135 0.743938 22 8 0 -1.399897 -5.094003 -1.894197 23 8 0 1.924068 -2.087088 -2.069158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391497 0.000000 3 C 2.401162 2.729776 0.000000 4 C 1.402951 2.401289 1.391414 0.000000 5 H 1.086659 2.152868 3.377876 2.159662 0.000000 6 H 3.380816 3.808240 1.087506 2.141276 4.264531 7 H 2.140765 1.087493 3.807979 3.380605 2.464036 8 C 2.916453 2.557908 1.515811 2.514133 4.002201 9 H 3.846685 3.323299 2.158076 3.393082 4.926672 10 H 3.469147 3.275446 2.116107 2.969029 4.506131 11 C 2.511788 1.513534 2.559937 2.914909 3.483211 12 H 3.394283 2.157660 3.332472 3.851562 4.296840 13 H 2.959771 2.113690 3.269327 3.456873 3.812510 14 H 2.159912 3.378479 2.152216 1.086662 2.483228 15 C 2.989753 2.870813 3.807100 3.487715 3.134662 16 O 3.266160 3.643706 3.648164 3.270802 3.358312 17 C 3.481530 3.804517 2.873398 2.989570 3.931741 18 C 3.164531 2.991792 2.266742 2.839621 3.920863 19 C 2.840569 2.268175 2.990692 3.167068 3.454172 20 H 3.993063 3.693437 2.507974 3.489194 4.860507 21 H 3.491229 2.510508 3.689409 3.994160 4.121535 22 O 3.564644 3.373465 4.862951 4.361802 3.409368 23 O 4.354228 4.860296 3.376554 3.562553 4.763223 6 7 8 9 10 6 H 0.000000 7 H 4.879172 0.000000 8 C 2.225910 3.542107 0.000000 9 H 2.512277 4.210822 1.095091 0.000000 10 H 2.585933 4.227063 1.097997 1.747982 0.000000 11 C 3.544333 2.224317 1.558334 2.205512 2.183211 12 H 4.221473 2.509160 2.205082 2.351357 2.899132 13 H 4.220372 2.588674 2.182776 2.906473 2.284423 14 H 2.463995 4.264820 3.485655 4.296390 3.821575 15 C 4.489163 2.993731 4.365746 4.679746 5.374620 16 O 4.052901 4.043601 4.633642 4.952327 5.575772 17 C 3.000762 4.483726 3.940211 4.072777 4.865703 18 C 2.657433 3.723884 2.818577 2.792654 3.860956 19 C 3.723658 2.657973 3.178262 3.323006 4.252905 20 H 2.613429 4.467918 2.769557 2.341869 3.746964 21 H 4.463800 2.617931 3.437121 3.423786 4.488830 22 O 5.619213 3.103419 5.313306 5.684604 6.286304 23 O 3.112110 5.613637 4.614317 4.677937 5.411584 11 12 13 14 15 11 C 0.000000 12 H 1.095056 0.000000 13 H 1.098007 1.747715 0.000000 14 H 4.000523 4.932242 4.492152 0.000000 15 C 3.939602 4.080861 4.864027 3.941878 0.000000 16 O 4.634508 4.964482 5.571789 3.366832 1.400289 17 C 4.370896 4.699167 5.374243 3.134778 2.284152 18 C 3.186429 3.346155 4.258155 3.452873 2.318178 19 C 2.822195 2.807737 3.865501 3.924951 1.479272 20 H 3.450647 3.454106 4.500661 4.117438 3.330514 21 H 2.771501 2.353908 3.754692 4.863361 2.227026 22 O 4.610671 4.679523 5.408190 4.776115 1.201642 23 O 5.319665 5.706143 6.285608 3.405623 3.419319 16 17 18 19 20 16 O 0.000000 17 C 1.400469 0.000000 18 C 2.322076 1.479576 0.000000 19 C 2.321690 2.317998 1.394319 0.000000 20 H 3.312582 2.227151 1.081651 2.216771 0.000000 21 H 3.312615 3.330905 2.216827 1.081671 2.685332 22 O 2.275368 3.418882 3.494154 2.440135 4.474080 23 O 2.276086 1.202009 2.440535 3.494304 2.824191 21 22 23 21 H 0.000000 22 O 2.823996 0.000000 23 O 4.474867 4.485631 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 0.931990 -0.696225 1.462909 2 6 0 1.309749 -1.363074 0.301497 3 6 0 1.311093 1.366692 0.294049 4 6 0 0.934685 0.706719 1.459718 5 1 0 0.424686 -1.233389 2.259732 6 1 0 1.160235 2.441459 0.224863 7 1 0 1.155437 -2.437693 0.238068 8 6 0 2.395642 0.776444 -0.585179 9 1 0 2.315466 1.166006 -1.605491 10 1 0 3.356338 1.144344 -0.201370 11 6 0 2.398705 -0.781849 -0.574368 12 1 0 2.332108 -1.185242 -1.590236 13 1 0 3.356859 -1.139929 -0.175194 14 1 0 0.429944 1.249828 2.254139 15 6 0 -1.507061 -1.143417 -0.207323 16 8 0 -2.069448 -0.002264 0.377742 17 6 0 -1.509361 1.140734 -0.206356 18 6 0 -0.382195 0.697304 -1.056069 19 6 0 -0.380774 -0.697015 -1.056115 20 1 0 -0.007999 1.343180 -1.838878 21 1 0 -0.003452 -1.342148 -1.838062 22 8 0 -1.933921 -2.244450 0.015069 23 8 0 -1.938438 2.241178 0.016671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238913 0.8480118 0.6468568 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4000269518 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= 8.24D-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= 0.999990 0.004318 0.000172 -0.000837 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683392882 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057016 0.000100372 0.000130518 2 6 -0.000369519 -0.000470992 -0.000736310 3 6 0.000071606 -0.000135646 0.000389812 4 6 0.000028703 -0.000105409 0.000021490 5 1 -0.000007285 -0.000017191 0.000026095 6 1 -0.000018372 0.000008425 -0.000041231 7 1 -0.000020079 -0.000012247 -0.000036158 8 6 0.000083671 0.000121254 -0.000303255 9 1 -0.000050985 -0.000007400 0.000089224 10 1 -0.000010004 -0.000020365 -0.000005850 11 6 0.000370737 0.000374384 0.000533166 12 1 0.000073671 -0.000061013 -0.000019015 13 1 -0.000030444 0.000015622 0.000020510 14 1 -0.000053572 0.000010240 -0.000006151 15 6 0.000110621 0.000207519 -0.000075925 16 8 0.000175187 0.000142257 0.000145639 17 6 0.000202832 0.000081502 -0.000230888 18 6 -0.000118421 -0.000032047 -0.000106311 19 6 0.000003558 0.000197202 0.000127298 20 1 0.000018344 0.000027207 -0.000010777 21 1 -0.000024139 -0.000006998 -0.000000374 22 8 -0.000069190 -0.000118497 -0.000063750 23 8 -0.000423935 -0.000298178 0.000152244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736310 RMS 0.000188698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000632896 RMS 0.000084950 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 18 19 20 22 23 24 25 27 28 29 30 31 32 33 34 35 36 38 39 40 44 45 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03043 0.00124 0.00270 0.00645 0.01019 Eigenvalues --- 0.01330 0.01427 0.01501 0.01747 0.02157 Eigenvalues --- 0.02403 0.02439 0.02807 0.02944 0.03175 Eigenvalues --- 0.03686 0.03814 0.03906 0.03927 0.04139 Eigenvalues --- 0.04279 0.04433 0.04883 0.04970 0.05849 Eigenvalues --- 0.06010 0.06126 0.06200 0.07377 0.07580 Eigenvalues --- 0.08719 0.09766 0.10561 0.12086 0.12261 Eigenvalues --- 0.12601 0.13284 0.17150 0.17291 0.20817 Eigenvalues --- 0.22107 0.22288 0.22986 0.25206 0.25387 Eigenvalues --- 0.26685 0.27314 0.38439 0.38776 0.38966 Eigenvalues --- 0.39181 0.39223 0.39252 0.39362 0.39445 Eigenvalues --- 0.39520 0.39637 0.45211 0.49119 0.50725 Eigenvalues --- 0.61620 0.65249 0.77671 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D69 D32 1 0.57844 0.56004 0.15806 -0.14122 0.13398 D31 D85 D66 D2 D11 1 0.12991 -0.12904 -0.12576 -0.12249 0.12036 RFO step: Lambda0=6.522886109D-07 Lambda=-8.85649761D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00401842 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62955 -0.00014 0.00000 -0.00063 -0.00062 2.62892 R2 2.65119 -0.00001 0.00000 0.00023 0.00023 2.65142 R3 2.05349 -0.00001 0.00000 0.00002 0.00002 2.05351 R4 2.05506 0.00002 0.00000 -0.00002 -0.00002 2.05505 R5 2.86017 0.00063 0.00000 0.00332 0.00332 2.86348 R6 4.28623 -0.00011 0.00000 0.00212 0.00212 4.28835 R7 2.62939 0.00007 0.00000 -0.00021 -0.00021 2.62918 R8 2.05509 -0.00001 0.00000 -0.00002 -0.00002 2.05507 R9 2.86447 -0.00022 0.00000 -0.00172 -0.00172 2.86275 R10 4.28352 -0.00005 0.00000 0.00181 0.00181 4.28534 R11 2.05349 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06942 0.00001 0.00000 0.00006 0.00006 2.06949 R13 2.07491 -0.00001 0.00000 0.00004 0.00004 2.07495 R14 2.94482 -0.00006 0.00000 -0.00021 -0.00021 2.94462 R15 2.06936 0.00005 0.00000 0.00011 0.00011 2.06947 R16 2.07493 0.00004 0.00000 0.00003 0.00003 2.07496 R17 2.64616 -0.00008 0.00000 -0.00058 -0.00058 2.64559 R18 2.79542 0.00006 0.00000 0.00039 0.00039 2.79581 R19 2.27077 0.00015 0.00000 0.00025 0.00025 2.27102 R20 2.64650 -0.00029 0.00000 -0.00121 -0.00121 2.64529 R21 2.79599 -0.00003 0.00000 0.00004 0.00004 2.79604 R22 2.27147 -0.00054 0.00000 -0.00055 -0.00055 2.27092 R23 2.63488 -0.00007 0.00000 -0.00057 -0.00057 2.63431 R24 2.04402 0.00001 0.00000 0.00005 0.00005 2.04407 R25 2.04406 0.00001 0.00000 -0.00003 -0.00003 2.04403 A1 2.06782 0.00000 0.00000 0.00056 0.00056 2.06837 A2 2.09656 -0.00003 0.00000 -0.00055 -0.00055 2.09601 A3 2.09080 0.00003 0.00000 -0.00020 -0.00020 2.09060 A4 2.07569 0.00004 0.00000 0.00095 0.00095 2.07665 A5 2.08781 -0.00014 0.00000 -0.00038 -0.00039 2.08742 A6 1.72795 0.00002 0.00000 -0.00054 -0.00054 1.72742 A7 2.03511 0.00011 0.00000 0.00034 0.00034 2.03546 A8 1.72087 0.00004 0.00000 0.00079 0.00079 1.72166 A9 1.64798 -0.00007 0.00000 -0.00239 -0.00239 1.64558 A10 2.07663 0.00000 0.00000 -0.00044 -0.00044 2.07619 A11 2.08839 0.00001 0.00000 -0.00077 -0.00077 2.08762 A12 1.72828 -0.00008 0.00000 -0.00056 -0.00056 1.72772 A13 2.03441 -0.00002 0.00000 0.00091 0.00091 2.03532 A14 1.72170 0.00002 0.00000 -0.00010 -0.00010 1.72160 A15 1.64487 0.00008 0.00000 0.00140 0.00140 1.64627 A16 2.06774 0.00009 0.00000 0.00065 0.00065 2.06839 A17 2.09121 -0.00010 0.00000 -0.00072 -0.00072 2.09049 A18 2.09561 0.00001 0.00000 0.00049 0.00049 2.09610 A19 1.92786 0.00005 0.00000 0.00152 0.00152 1.92938 A20 1.86794 0.00000 0.00000 -0.00045 -0.00044 1.86750 A21 1.96792 0.00003 0.00000 0.00021 0.00020 1.96812 A22 1.84476 0.00000 0.00000 -0.00014 -0.00014 1.84462 A23 1.94157 -0.00006 0.00000 -0.00076 -0.00076 1.94081 A24 1.90807 -0.00001 0.00000 -0.00042 -0.00042 1.90765 A25 1.96775 0.00000 0.00000 0.00067 0.00065 1.96840 A26 1.93010 0.00001 0.00000 -0.00093 -0.00093 1.92917 A27 1.86735 -0.00002 0.00000 -0.00005 -0.00005 1.86730 A28 1.94101 -0.00002 0.00000 -0.00003 -0.00003 1.94098 A29 1.90747 0.00001 0.00000 0.00013 0.00013 1.90760 A30 1.84439 0.00002 0.00000 0.00020 0.00020 1.84459 A31 1.87507 -0.00001 0.00000 0.00011 0.00011 1.87518 A32 2.12553 -0.00001 0.00000 0.00001 0.00001 2.12554 A33 2.28255 0.00001 0.00000 -0.00011 -0.00011 2.28244 A34 1.90735 0.00001 0.00000 0.00008 0.00009 1.90744 A35 1.87506 0.00008 0.00000 0.00010 0.00009 1.87516 A36 2.12592 -0.00013 0.00000 -0.00030 -0.00030 2.12561 A37 2.28217 0.00004 0.00000 0.00021 0.00021 2.28238 A38 1.70976 0.00006 0.00000 -0.00108 -0.00108 1.70869 A39 1.86980 0.00000 0.00000 0.00052 0.00051 1.87031 A40 1.56709 -0.00005 0.00000 -0.00050 -0.00050 1.56660 A41 1.87601 -0.00004 0.00000 0.00006 0.00006 1.87606 A42 2.09465 -0.00001 0.00000 -0.00020 -0.00020 2.09445 A43 2.21023 0.00004 0.00000 0.00060 0.00060 2.21084 A44 1.70663 -0.00003 0.00000 0.00128 0.00128 1.70791 A45 1.86962 0.00007 0.00000 -0.00001 -0.00001 1.86960 A46 1.56836 -0.00002 0.00000 -0.00187 -0.00187 1.56649 A47 1.87651 -0.00005 0.00000 -0.00039 -0.00039 1.87612 A48 2.09487 0.00003 0.00000 0.00012 0.00012 2.09498 A49 2.21031 0.00001 0.00000 0.00069 0.00069 2.21100 D1 -2.96718 0.00001 0.00000 0.00069 0.00069 -2.96649 D2 0.61888 -0.00003 0.00000 -0.00165 -0.00166 0.61722 D3 -1.13281 0.00008 0.00000 0.00160 0.00160 -1.13121 D4 -0.07807 -0.00001 0.00000 -0.00018 -0.00018 -0.07826 D5 -2.77520 -0.00006 0.00000 -0.00253 -0.00253 -2.77773 D6 1.75630 0.00005 0.00000 0.00073 0.00073 1.75702 D7 0.00335 -0.00005 0.00000 -0.00303 -0.00303 0.00032 D8 2.89043 -0.00003 0.00000 -0.00112 -0.00112 2.88931 D9 -2.88661 -0.00001 0.00000 -0.00210 -0.00211 -2.88872 D10 0.00047 0.00000 0.00000 -0.00020 -0.00020 0.00027 D11 -0.59248 0.00002 0.00000 0.00798 0.00798 -0.58450 D12 -2.77776 0.00004 0.00000 0.00825 0.00825 -2.76951 D13 1.50496 0.00002 0.00000 0.00851 0.00851 1.51347 D14 2.98353 -0.00001 0.00000 0.00553 0.00553 2.98906 D15 0.79825 0.00001 0.00000 0.00580 0.00580 0.80405 D16 -1.20221 -0.00001 0.00000 0.00606 0.00606 -1.19615 D17 1.20480 -0.00004 0.00000 0.00583 0.00583 1.21063 D18 -0.98048 -0.00001 0.00000 0.00610 0.00610 -0.97438 D19 -2.98094 -0.00003 0.00000 0.00636 0.00636 -2.97458 D20 -0.95881 -0.00003 0.00000 0.00238 0.00238 -0.95643 D21 0.98021 -0.00008 0.00000 0.00245 0.00245 0.98267 D22 -3.05868 -0.00005 0.00000 0.00246 0.00246 -3.05622 D23 1.15799 0.00002 0.00000 0.00346 0.00346 1.16145 D24 3.09702 -0.00002 0.00000 0.00352 0.00353 3.10054 D25 -0.94187 0.00000 0.00000 0.00353 0.00353 -0.93834 D26 -3.06969 0.00013 0.00000 0.00343 0.00343 -3.06626 D27 -1.13067 0.00008 0.00000 0.00350 0.00350 -1.12716 D28 1.11363 0.00011 0.00000 0.00351 0.00351 1.11714 D29 2.96618 -0.00003 0.00000 0.00063 0.00063 2.96681 D30 0.07976 -0.00003 0.00000 -0.00110 -0.00110 0.07866 D31 -0.61805 -0.00005 0.00000 0.00012 0.00012 -0.61793 D32 2.77872 -0.00005 0.00000 -0.00161 -0.00161 2.77711 D33 1.13032 0.00000 0.00000 0.00123 0.00123 1.13155 D34 -1.75609 0.00000 0.00000 -0.00050 -0.00050 -1.75660 D35 2.76297 -0.00001 0.00000 0.00645 0.00645 2.76943 D36 -1.52012 0.00000 0.00000 0.00681 0.00681 -1.51330 D37 0.57857 0.00001 0.00000 0.00612 0.00612 0.58469 D38 -0.81085 -0.00003 0.00000 0.00563 0.00563 -0.80522 D39 1.18924 -0.00002 0.00000 0.00599 0.00599 1.19523 D40 -2.99526 -0.00001 0.00000 0.00530 0.00530 -2.98996 D41 0.96706 0.00002 0.00000 0.00642 0.00642 0.97348 D42 2.96715 0.00004 0.00000 0.00678 0.00679 2.97394 D43 -1.21735 0.00005 0.00000 0.00609 0.00609 -1.21125 D44 0.95272 0.00000 0.00000 0.00325 0.00325 0.95597 D45 -0.98701 0.00002 0.00000 0.00347 0.00347 -0.98354 D46 3.05240 0.00000 0.00000 0.00289 0.00289 3.05529 D47 -1.16538 0.00002 0.00000 0.00389 0.00389 -1.16149 D48 -3.10511 0.00004 0.00000 0.00411 0.00411 -3.10101 D49 0.93430 0.00001 0.00000 0.00353 0.00353 0.93783 D50 3.06354 0.00002 0.00000 0.00268 0.00268 3.06621 D51 1.12381 0.00004 0.00000 0.00290 0.00290 1.12670 D52 -1.11996 0.00001 0.00000 0.00232 0.00232 -1.11765 D53 0.00942 -0.00002 0.00000 -0.00940 -0.00940 0.00001 D54 2.18875 -0.00003 0.00000 -0.01016 -0.01016 2.17860 D55 -2.06481 -0.00001 0.00000 -0.00985 -0.00985 -2.07465 D56 -2.16752 -0.00006 0.00000 -0.01099 -0.01099 -2.17850 D57 0.01182 -0.00006 0.00000 -0.01174 -0.01174 0.00008 D58 2.04145 -0.00004 0.00000 -0.01143 -0.01143 2.03002 D59 2.08490 -0.00001 0.00000 -0.01011 -0.01012 2.07478 D60 -2.01895 -0.00001 0.00000 -0.01087 -0.01087 -2.02982 D61 0.01067 0.00001 0.00000 -0.01056 -0.01056 0.00012 D62 0.15998 0.00001 0.00000 -0.00009 -0.00009 0.15989 D63 -2.98987 0.00003 0.00000 0.00069 0.00069 -2.98919 D64 1.83625 0.00005 0.00000 0.00120 0.00120 1.83746 D65 -0.09715 0.00000 0.00000 0.00082 0.00082 -0.09633 D66 -2.79991 0.00002 0.00000 -0.00020 -0.00020 -2.80011 D67 -1.29607 0.00002 0.00000 0.00033 0.00033 -1.29574 D68 3.05371 -0.00003 0.00000 -0.00005 -0.00005 3.05366 D69 0.35095 -0.00001 0.00000 -0.00108 -0.00108 0.34987 D70 -0.15966 -0.00001 0.00000 -0.00060 -0.00060 -0.16026 D71 2.98968 -0.00001 0.00000 -0.00072 -0.00072 2.98896 D72 -1.83841 -0.00001 0.00000 0.00095 0.00096 -1.83745 D73 0.09628 0.00001 0.00000 0.00110 0.00110 0.09738 D74 2.79742 0.00001 0.00000 0.00221 0.00221 2.79963 D75 1.29449 -0.00002 0.00000 0.00108 0.00109 1.29557 D76 -3.05401 0.00000 0.00000 0.00123 0.00123 -3.05278 D77 -0.35287 0.00001 0.00000 0.00234 0.00234 -0.35053 D78 0.00391 0.00008 0.00000 -0.00341 -0.00341 0.00050 D79 1.82305 0.00006 0.00000 -0.00213 -0.00213 1.82093 D80 -1.79479 0.00004 0.00000 -0.00123 -0.00123 -1.79602 D81 -1.81863 0.00003 0.00000 -0.00242 -0.00242 -1.82106 D82 0.00052 0.00000 0.00000 -0.00114 -0.00114 -0.00063 D83 2.66585 -0.00001 0.00000 -0.00025 -0.00025 2.66560 D84 1.80103 0.00004 0.00000 -0.00335 -0.00335 1.79768 D85 -2.66300 0.00001 0.00000 -0.00207 -0.00207 -2.66507 D86 0.00233 0.00000 0.00000 -0.00117 -0.00117 0.00116 Item Value Threshold Converged? Maximum Force 0.000633 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.019561 0.001800 NO RMS Displacement 0.004018 0.001200 NO Predicted change in Energy=-4.111214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228723 -1.808537 -0.783754 2 6 0 -2.281798 -2.683480 0.296525 3 6 0 -0.254160 -0.856453 0.197297 4 6 0 -1.187202 -0.869790 -0.834677 5 1 0 -2.824742 -2.002165 -1.671515 6 1 0 0.642684 -0.251085 0.088444 7 1 0 -2.980125 -3.516566 0.266068 8 6 0 -0.699187 -1.161811 1.612795 9 1 0 0.152238 -1.481537 2.222834 10 1 0 -1.041190 -0.215787 2.052924 11 6 0 -1.856037 -2.204184 1.669517 12 1 0 -1.592845 -3.053783 2.308413 13 1 0 -2.736922 -1.743619 2.135968 14 1 0 -0.982124 -0.341022 -1.761607 15 6 0 -0.651117 -4.253595 -1.473223 16 8 0 0.133434 -3.463938 -2.322269 17 6 0 1.043520 -2.725409 -1.556870 18 6 0 0.671531 -2.899699 -0.135442 19 6 0 -0.362660 -3.833044 -0.084417 20 1 0 1.394708 -2.693646 0.642106 21 1 0 -0.598740 -4.491395 0.740698 22 8 0 -1.400072 -5.090848 -1.900227 23 8 0 1.928194 -2.089800 -2.064298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391167 0.000000 3 C 2.401630 2.731152 0.000000 4 C 1.403071 2.401507 1.391300 0.000000 5 H 1.086670 2.152246 3.378314 2.159655 0.000000 6 H 3.381030 3.809519 1.087496 2.140894 4.264596 7 H 2.141050 1.087483 3.809438 3.381071 2.464099 8 C 2.915678 2.559825 1.514902 2.512679 4.001359 9 H 3.849088 3.328644 2.158400 3.393628 4.929444 10 H 3.463211 3.273157 2.114999 2.964335 4.499295 11 C 2.512760 1.515290 2.559261 2.915293 3.484493 12 H 3.393593 2.158581 3.328234 3.848816 4.296894 13 H 2.964330 2.115189 3.272555 3.462649 3.817261 14 H 2.159585 3.378190 2.152418 1.086669 2.482489 15 C 2.990405 2.873394 3.806414 3.485006 3.135746 16 O 3.269124 3.646991 3.646563 3.269039 3.363192 17 C 3.485102 3.807174 2.872990 2.990151 3.936962 18 C 3.165820 2.992574 2.267702 2.839780 3.922883 19 C 2.840756 2.269297 2.991860 3.166013 3.454395 20 H 3.993213 3.692726 2.508365 3.489068 4.861558 21 H 3.489775 2.509687 3.691453 3.993009 4.119481 22 O 3.564652 3.376178 4.862388 4.358675 3.409099 23 O 4.358769 4.863124 3.376184 3.564559 4.769943 6 7 8 9 10 6 H 0.000000 7 H 4.880539 0.000000 8 C 2.225688 3.544182 0.000000 9 H 2.512005 4.216868 1.095125 0.000000 10 H 2.587636 4.224626 1.098016 1.747931 0.000000 11 C 3.543726 2.226115 1.558223 2.204892 2.182819 12 H 4.216748 2.511949 2.205009 2.350446 2.902381 13 H 4.223949 2.588246 2.182790 2.902323 2.284004 14 H 2.463894 4.264687 3.484298 4.296896 3.817043 15 C 4.486960 2.998770 4.368632 4.689405 5.374920 16 O 4.048864 4.049260 4.634412 4.958652 5.574275 17 C 2.998334 4.487622 3.940640 4.077716 4.865679 18 C 2.658216 3.725094 2.820542 2.800413 3.863384 19 C 3.724383 2.659722 3.182651 3.334384 4.255958 20 H 2.614992 4.467411 2.770045 2.347688 3.750172 21 H 4.466184 2.616593 3.443367 3.438014 4.494276 22 O 5.617025 3.109303 5.316944 5.695298 6.286686 23 O 3.109293 5.617638 4.613600 4.680118 5.411162 11 12 13 14 15 11 C 0.000000 12 H 1.095115 0.000000 13 H 1.098023 1.747907 0.000000 14 H 4.000963 4.929209 4.498631 0.000000 15 C 3.940651 4.077642 4.865883 3.937126 0.000000 16 O 4.634580 4.958979 5.574434 3.363245 1.399985 17 C 4.369059 4.690273 5.375193 3.135355 2.283450 18 C 3.182800 3.335200 4.255981 3.453377 2.317777 19 C 2.821285 2.801114 3.864315 3.923126 1.479477 20 H 3.444197 3.439731 4.494946 4.118495 3.330684 21 H 2.770350 2.347914 3.750850 4.861493 2.227272 22 O 4.613437 4.679684 5.411282 4.770193 1.201773 23 O 5.317411 5.696277 6.286921 3.408782 3.418219 16 17 18 19 20 16 O 0.000000 17 C 1.399828 0.000000 18 C 2.321665 1.479598 0.000000 19 C 2.321708 2.317825 1.394018 0.000000 20 H 3.312353 2.227070 1.081676 2.216846 0.000000 21 H 3.312630 3.330847 2.216914 1.081654 2.686160 22 O 2.275213 3.418236 3.493871 2.440381 4.474464 23 O 2.275076 1.201720 2.440415 3.493828 2.823802 21 22 23 21 H 0.000000 22 O 2.824175 0.000000 23 O 4.474490 4.484480 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 0.934221 -0.701416 1.461161 2 6 0 1.311385 -1.365603 0.298428 3 6 0 1.310643 1.365549 0.297636 4 6 0 0.934013 0.701655 1.460869 5 1 0 0.428445 -1.241088 2.257273 6 1 0 1.157811 2.440236 0.231772 7 1 0 1.158817 -2.440303 0.232372 8 6 0 2.397202 0.779497 -0.580349 9 1 0 2.323545 1.175242 -1.598808 10 1 0 3.356739 1.142824 -0.189297 11 6 0 2.397717 -0.778727 -0.579958 12 1 0 2.324410 -1.175204 -1.598148 13 1 0 3.357469 -1.141179 -0.188605 14 1 0 0.428258 1.241401 2.256944 15 6 0 -1.508380 -1.141923 -0.206825 16 8 0 -2.069489 -0.000352 0.377922 17 6 0 -1.508909 1.141526 -0.206358 18 6 0 -0.381780 0.697182 -1.055680 19 6 0 -0.381851 -0.696836 -1.056344 20 1 0 -0.005923 1.343543 -1.837327 21 1 0 -0.005207 -1.342617 -1.838061 22 8 0 -1.936606 -2.242581 0.015510 23 8 0 -1.937646 2.241899 0.016119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240958 0.8476390 0.6466774 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3581130058 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= 8.24D-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 -0.000795 -0.000068 0.000156 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396663 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022215 -0.000006562 0.000002983 2 6 0.000072955 0.000029117 0.000133027 3 6 0.000050064 0.000051300 -0.000107473 4 6 -0.000000612 0.000014983 0.000033335 5 1 -0.000000770 0.000009315 0.000000058 6 1 0.000002372 -0.000000547 -0.000004372 7 1 -0.000002214 0.000005127 -0.000005269 8 6 -0.000053457 -0.000053226 0.000061096 9 1 0.000009490 -0.000005417 -0.000011704 10 1 0.000007932 -0.000002667 0.000003301 11 6 -0.000067680 -0.000040850 -0.000058310 12 1 0.000017350 -0.000002893 -0.000006157 13 1 0.000001056 -0.000012170 0.000004225 14 1 0.000011119 -0.000000613 0.000007442 15 6 -0.000070488 -0.000089546 0.000026300 16 8 -0.000032065 -0.000018500 -0.000087011 17 6 0.000003194 0.000036855 0.000058038 18 6 0.000017270 -0.000052103 -0.000014051 19 6 0.000030434 0.000063071 -0.000038545 20 1 -0.000009978 -0.000004708 0.000003190 21 1 -0.000004344 -0.000004064 -0.000011197 22 8 0.000022841 0.000048307 0.000014948 23 8 0.000017749 0.000035792 -0.000003856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133027 RMS 0.000038945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100581 RMS 0.000016638 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 40 44 45 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03071 0.00077 0.00282 0.00588 0.01029 Eigenvalues --- 0.01329 0.01433 0.01497 0.01733 0.02163 Eigenvalues --- 0.02405 0.02462 0.02815 0.02979 0.03185 Eigenvalues --- 0.03691 0.03835 0.03918 0.03936 0.04171 Eigenvalues --- 0.04311 0.04438 0.04889 0.04974 0.05862 Eigenvalues --- 0.06000 0.06164 0.06199 0.07381 0.07588 Eigenvalues --- 0.08741 0.09893 0.10584 0.12098 0.12282 Eigenvalues --- 0.12641 0.13368 0.17223 0.17341 0.20817 Eigenvalues --- 0.22110 0.22448 0.23029 0.25347 0.25427 Eigenvalues --- 0.26719 0.27363 0.38439 0.38776 0.38966 Eigenvalues --- 0.39182 0.39223 0.39253 0.39362 0.39445 Eigenvalues --- 0.39521 0.39637 0.45215 0.49128 0.50729 Eigenvalues --- 0.61661 0.65287 0.78459 Eigenvectors required to have negative eigenvalues: R6 R10 D83 D69 D32 1 0.56719 0.56637 0.15957 -0.14866 0.13400 D85 D66 D31 D5 D2 1 -0.13251 -0.13191 0.12647 -0.12189 -0.12165 RFO step: Lambda0=6.352212784D-09 Lambda=-4.07823205D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106041 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 0.00002 0.00000 0.00020 0.00020 2.62912 R2 2.65142 0.00002 0.00000 -0.00002 -0.00002 2.65140 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00000 0.00000 0.00001 0.00001 2.05506 R5 2.86348 -0.00010 0.00000 -0.00060 -0.00060 2.86288 R6 4.28835 0.00000 0.00000 -0.00201 -0.00201 4.28634 R7 2.62918 -0.00004 0.00000 -0.00012 -0.00012 2.62906 R8 2.05507 0.00000 0.00000 -0.00002 -0.00002 2.05505 R9 2.86275 0.00007 0.00000 0.00054 0.00054 2.86329 R10 4.28534 0.00000 0.00000 0.00115 0.00115 4.28648 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06949 0.00000 0.00000 -0.00003 -0.00003 2.06946 R13 2.07495 0.00000 0.00000 0.00001 0.00001 2.07496 R14 2.94462 0.00000 0.00000 -0.00001 -0.00001 2.94460 R15 2.06947 0.00000 0.00000 0.00001 0.00001 2.06948 R16 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R17 2.64559 0.00005 0.00000 0.00021 0.00021 2.64580 R18 2.79581 -0.00001 0.00000 0.00003 0.00003 2.79584 R19 2.27102 -0.00005 0.00000 -0.00012 -0.00012 2.27090 R20 2.64529 0.00008 0.00000 0.00067 0.00067 2.64596 R21 2.79604 -0.00002 0.00000 -0.00026 -0.00026 2.79577 R22 2.27092 0.00003 0.00000 0.00002 0.00002 2.27094 R23 2.63431 -0.00003 0.00000 -0.00004 -0.00004 2.63428 R24 2.04407 0.00000 0.00000 -0.00003 -0.00003 2.04405 R25 2.04403 0.00000 0.00000 0.00002 0.00002 2.04405 A1 2.06837 0.00000 0.00000 0.00003 0.00003 2.06840 A2 2.09601 0.00001 0.00000 0.00000 0.00000 2.09602 A3 2.09060 -0.00001 0.00000 -0.00010 -0.00010 2.09050 A4 2.07665 0.00000 0.00000 -0.00040 -0.00040 2.07625 A5 2.08742 0.00002 0.00000 0.00018 0.00018 2.08761 A6 1.72742 -0.00002 0.00000 -0.00003 -0.00003 1.72739 A7 2.03546 -0.00001 0.00000 0.00001 0.00001 2.03547 A8 1.72166 0.00000 0.00000 0.00002 0.00002 1.72168 A9 1.64558 0.00002 0.00000 0.00050 0.00050 1.64608 A10 2.07619 0.00001 0.00000 0.00020 0.00020 2.07638 A11 2.08762 -0.00002 0.00000 -0.00046 -0.00046 2.08716 A12 1.72772 0.00001 0.00000 0.00002 0.00002 1.72775 A13 2.03532 0.00002 0.00000 0.00033 0.00033 2.03565 A14 1.72160 0.00000 0.00000 0.00004 0.00004 1.72164 A15 1.64627 -0.00001 0.00000 -0.00023 -0.00023 1.64604 A16 2.06839 -0.00001 0.00000 0.00000 0.00000 2.06838 A17 2.09049 0.00002 0.00000 0.00006 0.00006 2.09055 A18 2.09610 -0.00001 0.00000 -0.00007 -0.00007 2.09602 A19 1.92938 -0.00001 0.00000 -0.00014 -0.00014 1.92925 A20 1.86750 -0.00001 0.00000 -0.00022 -0.00022 1.86728 A21 1.96812 0.00001 0.00000 0.00020 0.00020 1.96831 A22 1.84462 0.00000 0.00000 0.00009 0.00009 1.84470 A23 1.94081 0.00000 0.00000 0.00000 0.00000 1.94081 A24 1.90765 0.00000 0.00000 0.00006 0.00006 1.90770 A25 1.96840 -0.00001 0.00000 -0.00016 -0.00016 1.96825 A26 1.92917 0.00000 0.00000 0.00003 0.00003 1.92921 A27 1.86730 0.00000 0.00000 0.00021 0.00021 1.86751 A28 1.94098 -0.00001 0.00000 -0.00022 -0.00022 1.94076 A29 1.90760 0.00001 0.00000 0.00014 0.00014 1.90774 A30 1.84459 0.00000 0.00000 0.00003 0.00003 1.84462 A31 1.87518 0.00000 0.00000 -0.00004 -0.00004 1.87514 A32 2.12554 0.00000 0.00000 0.00008 0.00008 2.12562 A33 2.28244 0.00000 0.00000 -0.00005 -0.00005 2.28240 A34 1.90744 -0.00003 0.00000 -0.00013 -0.00013 1.90731 A35 1.87516 0.00000 0.00000 -0.00001 -0.00001 1.87515 A36 2.12561 0.00002 0.00000 0.00000 0.00000 2.12561 A37 2.28238 -0.00002 0.00000 0.00002 0.00002 2.28240 A38 1.70869 -0.00003 0.00000 -0.00092 -0.00092 1.70777 A39 1.87031 0.00000 0.00000 -0.00023 -0.00023 1.87008 A40 1.56660 0.00001 0.00000 0.00013 0.00013 1.56672 A41 1.87606 0.00002 0.00000 0.00011 0.00011 1.87618 A42 2.09445 0.00000 0.00000 0.00033 0.00033 2.09478 A43 2.21084 -0.00001 0.00000 0.00001 0.00001 2.21085 A44 1.70791 0.00000 0.00000 0.00073 0.00073 1.70865 A45 1.86960 0.00000 0.00000 0.00032 0.00032 1.86992 A46 1.56649 -0.00001 0.00000 -0.00033 -0.00033 1.56615 A47 1.87612 0.00002 0.00000 0.00012 0.00012 1.87625 A48 2.09498 -0.00002 0.00000 -0.00040 -0.00040 2.09458 A49 2.21100 0.00000 0.00000 -0.00004 -0.00004 2.21096 D1 -2.96649 0.00001 0.00000 -0.00006 -0.00006 -2.96655 D2 0.61722 0.00002 0.00000 0.00044 0.00044 0.61766 D3 -1.13121 -0.00001 0.00000 -0.00018 -0.00018 -1.13139 D4 -0.07826 0.00000 0.00000 -0.00038 -0.00038 -0.07864 D5 -2.77773 0.00001 0.00000 0.00012 0.00012 -2.77761 D6 1.75702 -0.00001 0.00000 -0.00050 -0.00050 1.75652 D7 0.00032 0.00001 0.00000 -0.00058 -0.00058 -0.00026 D8 2.88931 0.00000 0.00000 -0.00066 -0.00066 2.88865 D9 -2.88872 0.00001 0.00000 -0.00028 -0.00028 -2.88900 D10 0.00027 0.00000 0.00000 -0.00035 -0.00035 -0.00008 D11 -0.58450 -0.00001 0.00000 0.00071 0.00071 -0.58379 D12 -2.76951 0.00000 0.00000 0.00110 0.00110 -2.76842 D13 1.51347 0.00000 0.00000 0.00093 0.00093 1.51440 D14 2.98906 0.00000 0.00000 0.00131 0.00131 2.99037 D15 0.80405 0.00001 0.00000 0.00169 0.00169 0.80574 D16 -1.19615 0.00001 0.00000 0.00152 0.00152 -1.19463 D17 1.21063 -0.00001 0.00000 0.00102 0.00102 1.21165 D18 -0.97438 0.00000 0.00000 0.00140 0.00140 -0.97298 D19 -2.97458 0.00000 0.00000 0.00124 0.00124 -2.97335 D20 -0.95643 -0.00001 0.00000 0.00109 0.00109 -0.95534 D21 0.98267 0.00001 0.00000 0.00159 0.00159 0.98425 D22 -3.05622 0.00001 0.00000 0.00149 0.00149 -3.05472 D23 1.16145 -0.00002 0.00000 0.00067 0.00067 1.16212 D24 3.10054 0.00000 0.00000 0.00117 0.00117 3.10171 D25 -0.93834 0.00000 0.00000 0.00107 0.00107 -0.93727 D26 -3.06626 -0.00003 0.00000 0.00079 0.00079 -3.06547 D27 -1.12716 -0.00001 0.00000 0.00129 0.00129 -1.12587 D28 1.11714 -0.00001 0.00000 0.00119 0.00119 1.11834 D29 2.96681 0.00000 0.00000 -0.00017 -0.00017 2.96664 D30 0.07866 0.00001 0.00000 -0.00012 -0.00012 0.07854 D31 -0.61793 0.00001 0.00000 0.00009 0.00009 -0.61784 D32 2.77711 0.00001 0.00000 0.00014 0.00014 2.77724 D33 1.13155 -0.00001 0.00000 -0.00029 -0.00029 1.13126 D34 -1.75660 0.00000 0.00000 -0.00024 -0.00024 -1.75684 D35 2.76943 0.00000 0.00000 0.00109 0.00109 2.77052 D36 -1.51330 0.00000 0.00000 0.00101 0.00101 -1.51230 D37 0.58469 0.00000 0.00000 0.00105 0.00105 0.58574 D38 -0.80522 0.00001 0.00000 0.00132 0.00132 -0.80391 D39 1.19523 0.00000 0.00000 0.00123 0.00123 1.19646 D40 -2.98996 0.00001 0.00000 0.00127 0.00127 -2.98869 D41 0.97348 0.00000 0.00000 0.00130 0.00130 0.97478 D42 2.97394 0.00000 0.00000 0.00121 0.00121 2.97515 D43 -1.21125 0.00001 0.00000 0.00125 0.00125 -1.21000 D44 0.95597 0.00001 0.00000 0.00135 0.00135 0.95732 D45 -0.98354 0.00000 0.00000 0.00164 0.00164 -0.98190 D46 3.05529 0.00001 0.00000 0.00164 0.00164 3.05693 D47 -1.16149 0.00000 0.00000 0.00113 0.00113 -1.16037 D48 -3.10101 0.00000 0.00000 0.00142 0.00142 -3.09959 D49 0.93783 0.00001 0.00000 0.00141 0.00141 0.93924 D50 3.06621 -0.00001 0.00000 0.00083 0.00083 3.06705 D51 1.12670 -0.00002 0.00000 0.00112 0.00112 1.12782 D52 -1.11765 -0.00001 0.00000 0.00111 0.00111 -1.11653 D53 0.00001 0.00000 0.00000 -0.00134 -0.00134 -0.00133 D54 2.17860 0.00000 0.00000 -0.00159 -0.00159 2.17701 D55 -2.07465 0.00000 0.00000 -0.00160 -0.00160 -2.07625 D56 -2.17850 0.00001 0.00000 -0.00131 -0.00131 -2.17981 D57 0.00008 0.00000 0.00000 -0.00156 -0.00156 -0.00148 D58 2.03002 0.00001 0.00000 -0.00157 -0.00157 2.02845 D59 2.07478 0.00000 0.00000 -0.00145 -0.00145 2.07333 D60 -2.02982 0.00000 0.00000 -0.00170 -0.00170 -2.03152 D61 0.00012 0.00000 0.00000 -0.00171 -0.00171 -0.00159 D62 0.15989 0.00000 0.00000 -0.00024 -0.00024 0.15965 D63 -2.98919 -0.00001 0.00000 -0.00051 -0.00051 -2.98970 D64 1.83746 0.00000 0.00000 0.00060 0.00060 1.83806 D65 -0.09633 -0.00001 0.00000 -0.00006 -0.00006 -0.09639 D66 -2.80011 -0.00001 0.00000 0.00057 0.00057 -2.79954 D67 -1.29574 0.00001 0.00000 0.00091 0.00091 -1.29483 D68 3.05366 0.00000 0.00000 0.00025 0.00025 3.05390 D69 0.34987 0.00000 0.00000 0.00088 0.00088 0.35075 D70 -0.16026 0.00001 0.00000 0.00040 0.00040 -0.15987 D71 2.98896 0.00001 0.00000 0.00034 0.00034 2.98930 D72 -1.83745 0.00000 0.00000 0.00016 0.00016 -1.83729 D73 0.09738 -0.00001 0.00000 -0.00042 -0.00042 0.09696 D74 2.79963 0.00000 0.00000 0.00049 0.00050 2.80013 D75 1.29557 0.00000 0.00000 0.00022 0.00022 1.29580 D76 -3.05278 -0.00001 0.00000 -0.00036 -0.00036 -3.05313 D77 -0.35053 0.00000 0.00000 0.00056 0.00056 -0.34997 D78 0.00050 -0.00002 0.00000 -0.00180 -0.00180 -0.00130 D79 1.82093 -0.00001 0.00000 -0.00080 -0.00080 1.82013 D80 -1.79602 -0.00001 0.00000 -0.00160 -0.00160 -1.79763 D81 -1.82106 0.00000 0.00000 -0.00072 -0.00072 -1.82178 D82 -0.00063 0.00001 0.00000 0.00028 0.00028 -0.00035 D83 2.66560 0.00001 0.00000 -0.00052 -0.00052 2.66508 D84 1.79768 -0.00001 0.00000 -0.00182 -0.00182 1.79586 D85 -2.66507 0.00000 0.00000 -0.00082 -0.00082 -2.66589 D86 0.00116 -0.00001 0.00000 -0.00162 -0.00162 -0.00046 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004262 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-2.007480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228862 -1.808815 -0.783292 2 6 0 -2.281280 -2.683696 0.297203 3 6 0 -0.254051 -0.856231 0.196620 4 6 0 -1.187342 -0.870124 -0.835039 5 1 0 -2.825245 -2.002668 -1.670761 6 1 0 0.642910 -0.251139 0.087304 7 1 0 -2.979851 -3.516592 0.266932 8 6 0 -0.699404 -1.161042 1.612439 9 1 0 0.152183 -1.479450 2.222914 10 1 0 -1.042381 -0.214899 2.051564 11 6 0 -1.855281 -2.204449 1.669789 12 1 0 -1.590589 -3.053922 2.308240 13 1 0 -2.736254 -1.744949 2.137110 14 1 0 -0.982419 -0.341896 -1.762313 15 6 0 -0.651528 -4.252913 -1.474109 16 8 0 0.134103 -3.463363 -2.322438 17 6 0 1.044203 -2.725423 -1.555838 18 6 0 0.671339 -2.900488 -0.134880 19 6 0 -0.363544 -3.833097 -0.084964 20 1 0 1.393720 -2.694814 0.643488 21 1 0 -0.600188 -4.492133 0.739459 22 8 0 -1.400993 -5.089271 -1.901792 23 8 0 1.929421 -2.089819 -2.062344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391271 0.000000 3 C 2.401566 2.731190 0.000000 4 C 1.403062 2.401607 1.391238 0.000000 5 H 1.086671 2.152344 3.378234 2.159587 0.000000 6 H 3.381030 3.809498 1.087486 2.140953 4.264592 7 H 2.140901 1.087490 3.809521 3.381009 2.463844 8 C 2.915198 2.559424 1.515188 2.512541 4.000867 9 H 3.849043 3.328710 2.158540 3.393623 4.929456 10 H 3.461894 3.272248 2.115086 2.963580 4.497825 11 C 2.512706 1.514973 2.559659 2.915601 3.484368 12 H 3.393414 2.158330 3.327930 3.848608 4.296739 13 H 2.964839 2.115066 3.273629 3.463830 3.817620 14 H 2.159619 3.378265 2.152319 1.086671 2.482449 15 C 2.989788 2.873339 3.806149 3.484074 3.134856 16 O 3.269572 3.647529 3.646018 3.268556 3.363934 17 C 3.485678 3.807143 2.872360 2.990230 3.938046 18 C 3.165968 2.991931 2.268309 2.840298 3.923151 19 C 2.839858 2.268234 2.992158 3.165512 3.453288 20 H 3.992969 3.691295 2.509029 3.489615 4.861531 21 H 3.488775 2.508407 3.692461 3.992836 4.117946 22 O 3.563398 3.375985 4.861834 4.357156 3.407196 23 O 4.359616 4.863142 3.375234 3.564848 4.771559 6 7 8 9 10 6 H 0.000000 7 H 4.880558 0.000000 8 C 2.226156 3.543930 0.000000 9 H 2.512049 4.217280 1.095109 0.000000 10 H 2.588404 4.223728 1.098020 1.747979 0.000000 11 C 3.544099 2.225844 1.558217 2.204877 2.182858 12 H 4.216239 2.512181 2.204846 2.350212 2.902837 13 H 4.225153 2.587591 2.182884 2.901882 2.284201 14 H 2.463942 4.264536 3.484257 4.296904 3.816461 15 C 4.486400 2.999080 4.369066 4.691058 5.374820 16 O 4.047730 4.050232 4.634509 4.959482 5.573914 17 C 2.997171 4.487923 3.940233 4.077636 4.865173 18 C 2.658802 3.724544 2.820946 2.801440 3.863905 19 C 3.724655 2.658773 3.183372 3.336455 4.256398 20 H 2.616220 4.466009 2.769927 2.348002 3.750632 21 H 4.467285 2.614911 3.445012 3.441360 4.495763 22 O 5.616188 3.109578 5.317239 5.697049 6.286265 23 O 3.107546 5.618021 4.612741 4.679162 5.410283 11 12 13 14 15 11 C 0.000000 12 H 1.095119 0.000000 13 H 1.098017 1.747925 0.000000 14 H 4.001289 4.928931 4.499999 0.000000 15 C 3.940726 4.077448 4.865888 3.935557 0.000000 16 O 4.634693 4.958365 5.574895 3.362130 1.400096 17 C 4.368420 4.688405 5.375039 3.135448 2.283727 18 C 3.181997 3.332971 4.255455 3.453962 2.317879 19 C 2.820803 2.800032 3.863642 3.922371 1.479494 20 H 3.442348 3.436053 4.493310 4.119483 3.330905 21 H 2.770248 2.347429 3.750097 4.861011 2.227048 22 O 4.613541 4.680060 5.411113 4.767833 1.201709 23 O 5.316571 5.694029 6.286721 3.409409 3.418523 16 17 18 19 20 16 O 0.000000 17 C 1.400182 0.000000 18 C 2.321822 1.479459 0.000000 19 C 2.321776 2.317793 1.393999 0.000000 20 H 3.312705 2.227136 1.081662 2.216824 0.000000 21 H 3.312516 3.330716 2.216885 1.081666 2.686119 22 O 2.275311 3.418544 3.493896 2.440315 4.474628 23 O 2.275398 1.201729 2.440302 3.493815 2.823919 21 22 23 21 H 0.000000 22 O 2.823839 0.000000 23 O 4.474386 4.484880 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 0.934353 -0.702890 1.460310 2 6 0 1.311571 -1.365667 0.296666 3 6 0 1.310024 1.365522 0.299248 4 6 0 0.933404 0.700171 1.461577 5 1 0 0.428808 -1.243620 2.255854 6 1 0 1.156586 2.440166 0.234269 7 1 0 1.159425 -2.440390 0.229905 8 6 0 2.397356 0.780310 -0.578836 9 1 0 2.324685 1.177791 -1.596673 10 1 0 3.356565 1.142808 -0.186201 11 6 0 2.397502 -0.777905 -0.581077 12 1 0 2.323400 -1.172418 -1.599975 13 1 0 3.357387 -1.141387 -0.191021 14 1 0 0.427079 1.238828 2.258032 15 6 0 -1.508476 -1.141847 -0.206644 16 8 0 -2.069695 -0.000044 0.377810 17 6 0 -1.508565 1.141880 -0.206702 18 6 0 -0.381710 0.697093 -1.055914 19 6 0 -0.381834 -0.696906 -1.056119 20 1 0 -0.005081 1.343187 -1.837391 21 1 0 -0.005707 -1.342931 -1.837899 22 8 0 -1.936469 -2.242456 0.016038 23 8 0 -1.936947 2.242424 0.015657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240310 0.8477722 0.6467122 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3692005315 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= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000214 0.000027 0.000008 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396672 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002701 0.000012032 0.000010610 2 6 -0.000008839 -0.000016644 -0.000068312 3 6 -0.000043096 -0.000031783 0.000058745 4 6 0.000000108 0.000014791 -0.000007997 5 1 -0.000005544 0.000002496 0.000008732 6 1 0.000000659 -0.000002326 0.000014959 7 1 0.000001788 -0.000004194 0.000005073 8 6 0.000035523 0.000030300 -0.000032267 9 1 0.000007027 -0.000008299 -0.000000110 10 1 0.000008839 -0.000007925 0.000010326 11 6 0.000026664 0.000008144 0.000038714 12 1 -0.000000934 -0.000008729 0.000001312 13 1 0.000006651 -0.000003037 0.000004989 14 1 -0.000007538 0.000001575 0.000002337 15 6 0.000042211 0.000060949 -0.000024836 16 8 0.000014708 0.000021192 0.000049498 17 6 -0.000022344 -0.000031420 -0.000039837 18 6 -0.000023537 -0.000014549 -0.000014343 19 6 -0.000008841 0.000001291 0.000023836 20 1 0.000007007 -0.000005904 -0.000009481 21 1 0.000013283 0.000001153 0.000001213 22 8 -0.000021724 -0.000022053 -0.000019563 23 8 -0.000019370 0.000002938 -0.000013600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068312 RMS 0.000022376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060259 RMS 0.000009774 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 40 44 45 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03038 0.00003 0.00275 0.00582 0.00966 Eigenvalues --- 0.01304 0.01412 0.01493 0.01686 0.02142 Eigenvalues --- 0.02399 0.02471 0.02820 0.02978 0.03149 Eigenvalues --- 0.03684 0.03835 0.03940 0.03955 0.04182 Eigenvalues --- 0.04335 0.04447 0.04889 0.05016 0.05868 Eigenvalues --- 0.06002 0.06176 0.06202 0.07383 0.07599 Eigenvalues --- 0.08767 0.10019 0.10611 0.12104 0.12291 Eigenvalues --- 0.12663 0.13448 0.17248 0.17434 0.20810 Eigenvalues --- 0.22119 0.22570 0.23088 0.25396 0.25588 Eigenvalues --- 0.26777 0.27446 0.38439 0.38776 0.38966 Eigenvalues --- 0.39182 0.39223 0.39254 0.39362 0.39445 Eigenvalues --- 0.39522 0.39637 0.45225 0.49128 0.50737 Eigenvalues --- 0.61709 0.65328 0.79045 Eigenvectors required to have negative eigenvalues: R6 R10 D83 D69 D66 1 0.56535 0.56219 0.16254 -0.15475 -0.13709 D32 D85 D5 D31 D2 1 0.13547 -0.13455 -0.12534 0.12282 -0.12035 RFO step: Lambda0=4.747685751D-11 Lambda=-9.71769009D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01688021 RMS(Int)= 0.00012081 Iteration 2 RMS(Cart)= 0.00017145 RMS(Int)= 0.00003195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62912 -0.00001 0.00000 -0.00064 -0.00063 2.62849 R2 2.65140 -0.00001 0.00000 0.00005 0.00007 2.65147 R3 2.05351 0.00000 0.00000 0.00002 0.00002 2.05353 R4 2.05506 0.00000 0.00000 -0.00008 -0.00008 2.05497 R5 2.86288 0.00004 0.00000 -0.00179 -0.00178 2.86110 R6 4.28634 0.00000 0.00000 0.00970 0.00969 4.29603 R7 2.62906 0.00001 0.00000 -0.00016 -0.00015 2.62891 R8 2.05505 0.00000 0.00000 0.00006 0.00006 2.05511 R9 2.86329 -0.00005 0.00000 0.00279 0.00279 2.86608 R10 4.28648 0.00001 0.00000 -0.00691 -0.00692 4.27956 R11 2.05351 0.00000 0.00000 0.00002 0.00002 2.05353 R12 2.06946 0.00000 0.00000 0.00010 0.00010 2.06956 R13 2.07496 0.00000 0.00000 -0.00009 -0.00009 2.07486 R14 2.94460 0.00000 0.00000 0.00026 0.00027 2.94487 R15 2.06948 0.00000 0.00000 -0.00012 -0.00012 2.06935 R16 2.07495 0.00000 0.00000 0.00017 0.00017 2.07512 R17 2.64580 -0.00003 0.00000 0.00247 0.00248 2.64828 R18 2.79584 0.00000 0.00000 -0.00142 -0.00143 2.79441 R19 2.27090 0.00003 0.00000 -0.00056 -0.00056 2.27034 R20 2.64596 -0.00006 0.00000 0.00135 0.00136 2.64733 R21 2.79577 0.00001 0.00000 0.00071 0.00070 2.79648 R22 2.27094 -0.00001 0.00000 -0.00010 -0.00010 2.27084 R23 2.63428 -0.00002 0.00000 -0.00035 -0.00039 2.63389 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.04405 0.00000 0.00000 -0.00004 -0.00004 2.04401 A1 2.06840 0.00000 0.00000 0.00055 0.00052 2.06892 A2 2.09602 0.00000 0.00000 0.00083 0.00084 2.09686 A3 2.09050 0.00001 0.00000 -0.00060 -0.00059 2.08991 A4 2.07625 0.00000 0.00000 -0.00066 -0.00066 2.07559 A5 2.08761 0.00000 0.00000 -0.00235 -0.00237 2.08524 A6 1.72739 0.00001 0.00000 -0.00028 -0.00029 1.72710 A7 2.03547 0.00000 0.00000 0.00262 0.00265 2.03812 A8 1.72168 0.00000 0.00000 0.00072 0.00075 1.72243 A9 1.64608 -0.00001 0.00000 0.00052 0.00048 1.64656 A10 2.07638 0.00000 0.00000 -0.00067 -0.00066 2.07572 A11 2.08716 0.00002 0.00000 0.00102 0.00098 2.08814 A12 1.72775 0.00000 0.00000 -0.00232 -0.00232 1.72542 A13 2.03565 -0.00002 0.00000 0.00044 0.00047 2.03612 A14 1.72164 0.00000 0.00000 0.00168 0.00171 1.72336 A15 1.64604 0.00000 0.00000 -0.00108 -0.00112 1.64492 A16 2.06838 0.00000 0.00000 0.00109 0.00106 2.06944 A17 2.09055 -0.00001 0.00000 -0.00001 0.00001 2.09056 A18 2.09602 0.00001 0.00000 -0.00121 -0.00120 2.09483 A19 1.92925 0.00000 0.00000 -0.00169 -0.00164 1.92761 A20 1.86728 0.00000 0.00000 0.00071 0.00074 1.86802 A21 1.96831 -0.00001 0.00000 0.00160 0.00147 1.96979 A22 1.84470 0.00000 0.00000 -0.00064 -0.00066 1.84404 A23 1.94081 0.00000 0.00000 -0.00045 -0.00042 1.94039 A24 1.90770 0.00000 0.00000 0.00040 0.00044 1.90815 A25 1.96825 0.00000 0.00000 -0.00051 -0.00064 1.96761 A26 1.92921 0.00000 0.00000 0.00214 0.00218 1.93138 A27 1.86751 0.00000 0.00000 -0.00164 -0.00160 1.86591 A28 1.94076 0.00000 0.00000 -0.00077 -0.00073 1.94002 A29 1.90774 0.00000 0.00000 0.00008 0.00012 1.90786 A30 1.84462 0.00000 0.00000 0.00072 0.00070 1.84532 A31 1.87514 0.00000 0.00000 -0.00077 -0.00079 1.87435 A32 2.12562 0.00000 0.00000 -0.00023 -0.00022 2.12540 A33 2.28240 0.00000 0.00000 0.00100 0.00101 2.28341 A34 1.90731 0.00001 0.00000 -0.00065 -0.00064 1.90666 A35 1.87515 0.00000 0.00000 0.00046 0.00044 1.87559 A36 2.12561 -0.00001 0.00000 0.00075 0.00076 2.12636 A37 2.28240 0.00001 0.00000 -0.00120 -0.00119 2.28121 A38 1.70777 0.00001 0.00000 0.00952 0.00958 1.71734 A39 1.87008 0.00000 0.00000 -0.00092 -0.00104 1.86904 A40 1.56672 0.00000 0.00000 -0.00416 -0.00412 1.56261 A41 1.87618 0.00000 0.00000 -0.00085 -0.00084 1.87534 A42 2.09478 0.00000 0.00000 -0.00112 -0.00112 2.09367 A43 2.21085 0.00000 0.00000 0.00040 0.00039 2.21124 A44 1.70865 0.00000 0.00000 -0.00956 -0.00951 1.69914 A45 1.86992 0.00000 0.00000 0.00168 0.00156 1.87148 A46 1.56615 0.00001 0.00000 0.00216 0.00221 1.56836 A47 1.87625 -0.00001 0.00000 0.00186 0.00187 1.87812 A48 2.09458 0.00001 0.00000 -0.00021 -0.00022 2.09436 A49 2.21096 0.00000 0.00000 0.00053 0.00051 2.21147 D1 -2.96655 0.00000 0.00000 0.00029 0.00030 -2.96624 D2 0.61766 0.00000 0.00000 0.00059 0.00058 0.61825 D3 -1.13139 0.00001 0.00000 0.00076 0.00081 -1.13058 D4 -0.07864 0.00000 0.00000 0.00364 0.00365 -0.07499 D5 -2.77761 0.00000 0.00000 0.00395 0.00392 -2.77369 D6 1.75652 0.00000 0.00000 0.00412 0.00415 1.76068 D7 -0.00026 0.00000 0.00000 0.00842 0.00842 0.00815 D8 2.88865 -0.00001 0.00000 0.00768 0.00766 2.89632 D9 -2.88900 0.00000 0.00000 0.00486 0.00487 -2.88412 D10 -0.00008 0.00000 0.00000 0.00412 0.00412 0.00404 D11 -0.58379 0.00000 0.00000 -0.01992 -0.01991 -0.60370 D12 -2.76842 0.00000 0.00000 -0.02018 -0.02015 -2.78857 D13 1.51440 0.00000 0.00000 -0.02121 -0.02120 1.49320 D14 2.99037 0.00000 0.00000 -0.01885 -0.01886 2.97151 D15 0.80574 0.00000 0.00000 -0.01911 -0.01910 0.78664 D16 -1.19463 0.00000 0.00000 -0.02014 -0.02015 -1.21477 D17 1.21165 0.00000 0.00000 -0.02042 -0.02045 1.19120 D18 -0.97298 0.00000 0.00000 -0.02068 -0.02069 -0.99367 D19 -2.97335 0.00000 0.00000 -0.02171 -0.02174 -2.99509 D20 -0.95534 0.00001 0.00000 -0.02024 -0.02024 -0.97558 D21 0.98425 -0.00001 0.00000 -0.02146 -0.02145 0.96280 D22 -3.05472 -0.00001 0.00000 -0.01965 -0.01965 -3.07437 D23 1.16212 0.00001 0.00000 -0.02081 -0.02080 1.14132 D24 3.10171 0.00000 0.00000 -0.02203 -0.02201 3.07970 D25 -0.93727 0.00000 0.00000 -0.02022 -0.02021 -0.95748 D26 -3.06547 0.00001 0.00000 -0.01790 -0.01786 -3.08332 D27 -1.12587 0.00000 0.00000 -0.01911 -0.01907 -1.14494 D28 1.11834 0.00000 0.00000 -0.01730 -0.01727 1.10107 D29 2.96664 0.00000 0.00000 0.00129 0.00129 2.96793 D30 0.07854 0.00000 0.00000 0.00186 0.00186 0.08040 D31 -0.61784 -0.00001 0.00000 0.00335 0.00337 -0.61447 D32 2.77724 -0.00001 0.00000 0.00392 0.00394 2.78119 D33 1.13126 0.00000 0.00000 0.00094 0.00090 1.13216 D34 -1.75684 0.00000 0.00000 0.00150 0.00147 -1.75537 D35 2.77052 0.00000 0.00000 -0.02348 -0.02350 2.74702 D36 -1.51230 0.00000 0.00000 -0.02471 -0.02471 -1.53701 D37 0.58574 0.00000 0.00000 -0.02279 -0.02279 0.56295 D38 -0.80391 0.00000 0.00000 -0.02175 -0.02176 -0.82566 D39 1.19646 0.00000 0.00000 -0.02297 -0.02296 1.17350 D40 -2.98869 0.00000 0.00000 -0.02105 -0.02104 -3.00973 D41 0.97478 0.00000 0.00000 -0.02033 -0.02032 0.95446 D42 2.97515 0.00000 0.00000 -0.02156 -0.02152 2.95362 D43 -1.21000 0.00000 0.00000 -0.01964 -0.01960 -1.22960 D44 0.95732 -0.00001 0.00000 -0.01809 -0.01808 0.93924 D45 -0.98190 -0.00001 0.00000 -0.02058 -0.02058 -1.00248 D46 3.05693 -0.00001 0.00000 -0.01915 -0.01915 3.03778 D47 -1.16037 -0.00001 0.00000 -0.01722 -0.01722 -1.17759 D48 -3.09959 0.00000 0.00000 -0.01971 -0.01972 -3.11931 D49 0.93924 0.00000 0.00000 -0.01828 -0.01829 0.92095 D50 3.06705 0.00001 0.00000 -0.01772 -0.01775 3.04929 D51 1.12782 0.00001 0.00000 -0.02020 -0.02025 1.10757 D52 -1.11653 0.00001 0.00000 -0.01878 -0.01882 -1.13535 D53 -0.00133 0.00000 0.00000 0.02854 0.02855 0.02722 D54 2.17701 0.00000 0.00000 0.03039 0.03038 2.20739 D55 -2.07625 0.00000 0.00000 0.03087 0.03088 -2.04537 D56 -2.17981 0.00000 0.00000 0.02991 0.02993 -2.14988 D57 -0.00148 0.00000 0.00000 0.03175 0.03176 0.03028 D58 2.02845 0.00000 0.00000 0.03224 0.03226 2.06071 D59 2.07333 0.00000 0.00000 0.03071 0.03071 2.10404 D60 -2.03152 0.00000 0.00000 0.03256 0.03254 -1.99898 D61 -0.00159 0.00000 0.00000 0.03304 0.03304 0.03145 D62 0.15965 0.00000 0.00000 0.00090 0.00087 0.16052 D63 -2.98970 0.00001 0.00000 0.00040 0.00036 -2.98934 D64 1.83806 0.00000 0.00000 -0.00458 -0.00467 1.83339 D65 -0.09639 0.00000 0.00000 -0.00316 -0.00315 -0.09954 D66 -2.79954 0.00001 0.00000 -0.00773 -0.00773 -2.80727 D67 -1.29483 -0.00001 0.00000 -0.00401 -0.00408 -1.29891 D68 3.05390 0.00000 0.00000 -0.00259 -0.00257 3.05134 D69 0.35075 0.00000 0.00000 -0.00716 -0.00714 0.34361 D70 -0.15987 0.00000 0.00000 0.00143 0.00145 -0.15841 D71 2.98930 0.00000 0.00000 0.00025 0.00028 2.98959 D72 -1.83729 0.00000 0.00000 -0.00585 -0.00577 -1.84306 D73 0.09696 0.00000 0.00000 -0.00336 -0.00337 0.09359 D74 2.80013 0.00000 0.00000 -0.00639 -0.00639 2.79374 D75 1.29580 0.00000 0.00000 -0.00451 -0.00444 1.29135 D76 -3.05313 0.00000 0.00000 -0.00203 -0.00205 -3.05518 D77 -0.34997 0.00000 0.00000 -0.00506 -0.00507 -0.35504 D78 -0.00130 0.00001 0.00000 0.02324 0.02325 0.02195 D79 1.82013 0.00001 0.00000 0.01394 0.01396 1.83409 D80 -1.79763 0.00000 0.00000 0.01869 0.01873 -1.77889 D81 -1.82178 0.00001 0.00000 0.01328 0.01326 -1.80852 D82 -0.00035 0.00000 0.00000 0.00397 0.00397 0.00362 D83 2.66508 0.00000 0.00000 0.00873 0.00875 2.67383 D84 1.79586 0.00001 0.00000 0.01709 0.01706 1.81293 D85 -2.66589 0.00000 0.00000 0.00779 0.00777 -2.65812 D86 -0.00046 0.00000 0.00000 0.01255 0.01255 0.01209 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.070645 0.001800 NO RMS Displacement 0.016879 0.001200 NO Predicted change in Energy=-5.109682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222200 -1.806897 -0.788306 2 6 0 -2.281615 -2.683638 0.289889 3 6 0 -0.252668 -0.854651 0.204238 4 6 0 -1.183426 -0.864597 -0.829644 5 1 0 -2.811993 -1.998620 -1.680643 6 1 0 0.641554 -0.244367 0.101210 7 1 0 -2.977261 -3.518568 0.251094 8 6 0 -0.698441 -1.175549 1.617950 9 1 0 0.151212 -1.516833 2.218780 10 1 0 -1.024058 -0.231594 2.074525 11 6 0 -1.869767 -2.202324 1.665029 12 1 0 -1.626424 -3.049961 2.314213 13 1 0 -2.751708 -1.726805 2.114367 14 1 0 -0.976875 -0.329110 -1.752394 15 6 0 -0.649880 -4.263672 -1.458348 16 8 0 0.121659 -3.475180 -2.322616 17 6 0 1.033749 -2.723112 -1.570939 18 6 0 0.677561 -2.889796 -0.144318 19 6 0 -0.351547 -3.827400 -0.077284 20 1 0 1.409139 -2.677047 0.623488 21 1 0 -0.581007 -4.477043 0.756540 22 8 0 -1.396486 -5.109727 -1.870852 23 8 0 1.909146 -2.084700 -2.090687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390938 0.000000 3 C 2.402284 2.732975 0.000000 4 C 1.403099 2.401724 1.391158 0.000000 5 H 1.086683 2.152567 3.378104 2.159268 0.000000 6 H 3.381393 3.811896 1.087517 2.140497 4.263730 7 H 2.140161 1.087445 3.810781 3.380739 2.463567 8 C 2.917277 2.558225 1.516664 2.514481 4.003156 9 H 3.841847 3.316731 2.158700 3.391101 4.921200 10 H 3.480362 3.283122 2.116888 2.976623 4.518891 11 C 2.509865 1.514031 2.562253 2.912725 3.481782 12 H 3.394965 2.159018 3.340447 3.854335 4.297647 13 H 2.951661 2.113110 3.264115 3.445302 3.805209 14 H 2.159665 3.378915 2.151529 1.086682 2.481949 15 C 2.992807 2.866252 3.813580 3.497664 3.139206 16 O 3.260514 3.636956 3.659547 3.278316 3.346442 17 C 3.471767 3.802088 2.880498 2.986547 3.914928 18 C 3.161645 2.997959 2.264648 2.834497 3.915543 19 C 2.843823 2.273361 2.987686 3.168007 3.459623 20 H 3.992110 3.705806 2.501699 3.481086 4.856670 21 H 3.494244 2.515181 3.678936 3.991072 4.130344 22 O 3.572450 3.367219 4.870317 4.376144 3.423277 23 O 4.340667 4.856783 3.384249 3.555683 4.739694 6 7 8 9 10 6 H 0.000000 7 H 4.882487 0.000000 8 C 2.227821 3.542746 0.000000 9 H 2.518672 4.203103 1.095164 0.000000 10 H 2.582324 4.236048 1.097970 1.747544 0.000000 11 C 3.547655 2.226714 1.558360 2.204744 2.183275 12 H 4.232312 2.510143 2.204394 2.349378 2.891970 13 H 4.214813 2.594817 2.183167 2.912376 2.285174 14 H 2.462181 4.264756 3.486144 4.295752 3.828451 15 C 4.500537 2.982294 4.359182 4.659200 5.373905 16 O 4.072269 4.028544 4.635615 4.945734 5.582864 17 C 3.015638 4.476690 3.945180 4.073813 4.871513 18 C 2.657042 3.729535 2.817377 2.783218 3.858084 19 C 3.722396 2.664129 3.166460 3.295967 4.244099 20 H 2.603822 4.481890 2.772245 2.339537 3.742485 21 H 4.454173 2.629864 3.414042 3.381883 4.467351 22 O 5.631550 3.087603 5.304409 5.659448 6.284973 23 O 3.130180 5.605077 4.623857 4.688743 5.420948 11 12 13 14 15 11 C 0.000000 12 H 1.095054 0.000000 13 H 1.098108 1.748412 0.000000 14 H 3.998120 4.935811 4.478328 0.000000 15 C 3.936085 4.081538 4.859801 3.959061 0.000000 16 O 4.635435 4.973610 5.567753 3.380782 1.401410 17 C 4.378712 4.719932 5.376225 3.131577 2.284865 18 C 3.199255 3.373185 4.267797 3.446762 2.318687 19 C 2.825159 2.819394 3.869962 3.928748 1.478740 20 H 3.472952 3.494604 4.520877 4.104958 3.330312 21 H 2.767779 2.357076 3.757585 4.863826 2.226207 22 O 4.602113 4.670148 5.400255 4.800458 1.201411 23 O 5.329111 5.730194 6.287617 3.394945 3.419998 16 17 18 19 20 16 O 0.000000 17 C 1.400905 0.000000 18 C 2.323076 1.479831 0.000000 19 C 2.321529 2.317219 1.393793 0.000000 20 H 3.312726 2.226780 1.081663 2.216847 0.000000 21 H 3.313407 3.331797 2.216956 1.081642 2.686703 22 O 2.276092 3.419345 3.494379 2.439907 4.473388 23 O 2.276475 1.201677 2.439945 3.493068 2.822699 21 22 23 21 H 0.000000 22 O 2.822850 0.000000 23 O 4.475585 4.486236 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 0.928507 -0.675764 1.470170 2 6 0 1.305599 -1.359905 0.319318 3 6 0 1.316735 1.372717 0.276866 4 6 0 0.939112 0.727148 1.449881 5 1 0 0.417375 -1.199471 2.273510 6 1 0 1.172406 2.447735 0.198130 7 1 0 1.144214 -2.434150 0.269405 8 6 0 2.394025 0.764620 -0.600592 9 1 0 2.303399 1.132628 -1.628084 10 1 0 3.357920 1.142104 -0.234597 11 6 0 2.400799 -0.793173 -0.559114 12 1 0 2.344449 -1.215619 -1.567831 13 1 0 3.355770 -1.141254 -0.143526 14 1 0 0.439541 1.282144 2.239365 15 6 0 -1.503588 -1.147859 -0.208797 16 8 0 -2.070532 -0.008725 0.378485 17 6 0 -1.513496 1.136980 -0.204269 18 6 0 -0.385531 0.698408 -1.055886 19 6 0 -0.378721 -0.695368 -1.055320 20 1 0 -0.016739 1.346249 -1.839651 21 1 0 0.005757 -1.340353 -1.833858 22 8 0 -1.927086 -2.250410 0.011243 23 8 0 -1.945475 2.235780 0.019472 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2236430 0.8478051 0.6465271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.2981555333 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= 8.26D-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= 0.999992 0.003939 -0.000013 -0.000636 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683374941 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076875 0.000055736 -0.000011213 2 6 -0.000159206 0.000058708 -0.000481199 3 6 -0.000561755 -0.000463826 0.000527638 4 6 -0.000066034 0.000275241 -0.000156690 5 1 0.000012030 -0.000046362 0.000017739 6 1 0.000017868 -0.000065495 0.000148981 7 1 0.000042490 -0.000064314 0.000136344 8 6 0.000384370 0.000338725 -0.000348056 9 1 0.000002895 0.000069680 0.000068813 10 1 -0.000039934 -0.000030562 -0.000022706 11 6 0.000311008 0.000237561 0.000154231 12 1 0.000012365 -0.000072259 -0.000072834 13 1 0.000053257 -0.000004772 0.000089522 14 1 -0.000020486 -0.000042982 -0.000036127 15 6 0.000564466 0.000834374 -0.000247943 16 8 0.000279350 0.000217979 0.000586057 17 6 -0.000224614 -0.000442072 -0.000298332 18 6 -0.000131544 -0.000190062 -0.000053354 19 6 -0.000072469 -0.000318323 0.000213169 20 1 -0.000028370 -0.000017464 0.000045415 21 1 0.000052766 0.000003569 0.000031332 22 8 -0.000224734 -0.000333127 -0.000176940 23 8 -0.000126843 0.000000046 -0.000113846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834374 RMS 0.000245327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713001 RMS 0.000113925 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 16 17 18 19 22 23 24 25 27 28 29 31 32 33 34 35 36 37 38 39 40 44 45 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03010 0.00124 0.00272 0.00666 0.00966 Eigenvalues --- 0.01349 0.01436 0.01505 0.01701 0.02141 Eigenvalues --- 0.02395 0.02472 0.02836 0.02998 0.03159 Eigenvalues --- 0.03682 0.03853 0.03932 0.03943 0.04187 Eigenvalues --- 0.04356 0.04459 0.04887 0.05061 0.05877 Eigenvalues --- 0.06026 0.06198 0.06217 0.07407 0.07614 Eigenvalues --- 0.08783 0.10144 0.10614 0.12119 0.12298 Eigenvalues --- 0.12648 0.13502 0.17281 0.17518 0.20869 Eigenvalues --- 0.22131 0.22676 0.23114 0.25435 0.25633 Eigenvalues --- 0.26810 0.27499 0.38439 0.38777 0.38967 Eigenvalues --- 0.39183 0.39224 0.39255 0.39362 0.39445 Eigenvalues --- 0.39523 0.39637 0.45243 0.49146 0.50755 Eigenvalues --- 0.61791 0.65351 0.79363 Eigenvectors required to have negative eigenvalues: R6 R10 D83 D69 D66 1 -0.56900 -0.55656 -0.16714 0.15974 0.14195 D32 D85 D5 D31 D2 1 -0.13632 0.12974 0.12472 -0.12306 0.12145 RFO step: Lambda0=5.103720149D-07 Lambda=-4.36637511D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01541677 RMS(Int)= 0.00010079 Iteration 2 RMS(Cart)= 0.00014354 RMS(Int)= 0.00002649 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 -0.00005 0.00000 0.00057 0.00058 2.62907 R2 2.65147 -0.00007 0.00000 -0.00007 -0.00006 2.65141 R3 2.05353 -0.00001 0.00000 -0.00002 -0.00002 2.05351 R4 2.05497 0.00002 0.00000 0.00008 0.00008 2.05505 R5 2.86110 0.00031 0.00000 0.00199 0.00199 2.86310 R6 4.29603 0.00007 0.00000 -0.00908 -0.00908 4.28695 R7 2.62891 0.00019 0.00000 0.00022 0.00022 2.62913 R8 2.05511 -0.00004 0.00000 -0.00005 -0.00005 2.05506 R9 2.86608 -0.00055 0.00000 -0.00307 -0.00307 2.86301 R10 4.27956 0.00015 0.00000 0.00645 0.00644 4.28601 R11 2.05353 0.00001 0.00000 -0.00002 -0.00002 2.05351 R12 2.06956 0.00001 0.00000 -0.00008 -0.00008 2.06948 R13 2.07486 -0.00002 0.00000 0.00008 0.00008 2.07495 R14 2.94487 -0.00009 0.00000 -0.00031 -0.00030 2.94458 R15 2.06935 0.00001 0.00000 0.00011 0.00011 2.06946 R16 2.07512 0.00000 0.00000 -0.00016 -0.00016 2.07496 R17 2.64828 -0.00035 0.00000 -0.00258 -0.00258 2.64571 R18 2.79441 0.00005 0.00000 0.00143 0.00143 2.79585 R19 2.27034 0.00043 0.00000 0.00063 0.00063 2.27096 R20 2.64733 -0.00071 0.00000 -0.00180 -0.00179 2.64554 R21 2.79648 0.00006 0.00000 -0.00058 -0.00058 2.79589 R22 2.27084 -0.00004 0.00000 0.00009 0.00009 2.27093 R23 2.63389 -0.00020 0.00000 0.00045 0.00041 2.63430 R24 2.04405 0.00001 0.00000 0.00001 0.00001 2.04406 R25 2.04401 0.00001 0.00000 0.00004 0.00004 2.04405 A1 2.06892 -0.00006 0.00000 -0.00055 -0.00058 2.06834 A2 2.09686 -0.00002 0.00000 -0.00081 -0.00080 2.09606 A3 2.08991 0.00008 0.00000 0.00064 0.00065 2.09056 A4 2.07559 0.00000 0.00000 0.00081 0.00081 2.07640 A5 2.08524 -0.00003 0.00000 0.00212 0.00209 2.08733 A6 1.72710 0.00015 0.00000 0.00061 0.00060 1.72770 A7 2.03812 0.00005 0.00000 -0.00264 -0.00261 2.03551 A8 1.72243 -0.00004 0.00000 -0.00086 -0.00084 1.72160 A9 1.64656 -0.00014 0.00000 -0.00049 -0.00052 1.64604 A10 2.07572 -0.00003 0.00000 0.00063 0.00063 2.07635 A11 2.08814 0.00023 0.00000 -0.00048 -0.00052 2.08762 A12 1.72542 0.00005 0.00000 0.00221 0.00221 1.72763 A13 2.03612 -0.00021 0.00000 -0.00089 -0.00086 2.03526 A14 1.72336 -0.00003 0.00000 -0.00171 -0.00168 1.72167 A15 1.64492 0.00001 0.00000 0.00114 0.00111 1.64603 A16 2.06944 -0.00008 0.00000 -0.00109 -0.00112 2.06832 A17 2.09056 -0.00002 0.00000 -0.00001 0.00001 2.09057 A18 2.09483 0.00010 0.00000 0.00119 0.00120 2.09603 A19 1.92761 0.00002 0.00000 0.00151 0.00155 1.92916 A20 1.86802 0.00005 0.00000 -0.00052 -0.00050 1.86753 A21 1.96979 -0.00009 0.00000 -0.00147 -0.00158 1.96820 A22 1.84404 -0.00003 0.00000 0.00058 0.00057 1.84461 A23 1.94039 0.00004 0.00000 0.00041 0.00044 1.94083 A24 1.90815 0.00001 0.00000 -0.00044 -0.00041 1.90774 A25 1.96761 0.00003 0.00000 0.00077 0.00066 1.96827 A26 1.93138 -0.00006 0.00000 -0.00217 -0.00214 1.92925 A27 1.86591 0.00004 0.00000 0.00140 0.00144 1.86735 A28 1.94002 0.00004 0.00000 0.00078 0.00081 1.94083 A29 1.90786 -0.00006 0.00000 -0.00020 -0.00017 1.90769 A30 1.84532 0.00000 0.00000 -0.00062 -0.00064 1.84468 A31 1.87435 0.00004 0.00000 0.00083 0.00082 1.87516 A32 2.12540 -0.00005 0.00000 0.00015 0.00016 2.12556 A33 2.28341 0.00001 0.00000 -0.00098 -0.00097 2.28243 A34 1.90666 0.00013 0.00000 0.00071 0.00072 1.90738 A35 1.87559 0.00003 0.00000 -0.00040 -0.00041 1.87518 A36 2.12636 -0.00017 0.00000 -0.00077 -0.00077 2.12560 A37 2.28121 0.00014 0.00000 0.00116 0.00117 2.28238 A38 1.71734 0.00006 0.00000 -0.00878 -0.00873 1.70861 A39 1.86904 -0.00001 0.00000 0.00107 0.00097 1.87001 A40 1.56261 -0.00003 0.00000 0.00381 0.00385 1.56646 A41 1.87534 -0.00002 0.00000 0.00081 0.00082 1.87615 A42 2.09367 0.00001 0.00000 0.00095 0.00095 2.09462 A43 2.21124 0.00000 0.00000 -0.00039 -0.00040 2.21084 A44 1.69914 0.00006 0.00000 0.00870 0.00874 1.70788 A45 1.87148 -0.00004 0.00000 -0.00148 -0.00157 1.86991 A46 1.56836 0.00004 0.00000 -0.00170 -0.00166 1.56670 A47 1.87812 -0.00017 0.00000 -0.00200 -0.00199 1.87613 A48 2.09436 0.00017 0.00000 0.00051 0.00050 2.09486 A49 2.21147 -0.00001 0.00000 -0.00060 -0.00061 2.21086 D1 -2.96624 -0.00002 0.00000 -0.00038 -0.00036 -2.96661 D2 0.61825 -0.00006 0.00000 -0.00042 -0.00043 0.61781 D3 -1.13058 0.00002 0.00000 -0.00077 -0.00073 -1.13131 D4 -0.07499 -0.00004 0.00000 -0.00351 -0.00350 -0.07849 D5 -2.77369 -0.00008 0.00000 -0.00355 -0.00357 -2.77726 D6 1.76068 0.00000 0.00000 -0.00390 -0.00387 1.75681 D7 0.00815 -0.00005 0.00000 -0.00781 -0.00781 0.00034 D8 2.89632 -0.00006 0.00000 -0.00723 -0.00724 2.88908 D9 -2.88412 -0.00002 0.00000 -0.00448 -0.00447 -2.88859 D10 0.00404 -0.00003 0.00000 -0.00390 -0.00390 0.00014 D11 -0.60370 0.00001 0.00000 0.01804 0.01805 -0.58565 D12 -2.78857 -0.00002 0.00000 0.01812 0.01814 -2.77042 D13 1.49320 -0.00002 0.00000 0.01918 0.01919 1.51239 D14 2.97151 -0.00002 0.00000 0.01717 0.01717 2.98868 D15 0.78664 -0.00004 0.00000 0.01725 0.01726 0.80391 D16 -1.21477 -0.00004 0.00000 0.01831 0.01831 -1.19647 D17 1.19120 0.00010 0.00000 0.01890 0.01887 1.21007 D18 -0.99367 0.00007 0.00000 0.01898 0.01897 -0.97471 D19 -2.99509 0.00007 0.00000 0.02004 0.02001 -2.97508 D20 -0.97558 0.00019 0.00000 0.01869 0.01870 -0.95689 D21 0.96280 0.00002 0.00000 0.01948 0.01949 0.98229 D22 -3.07437 0.00001 0.00000 0.01780 0.01779 -3.05658 D23 1.14132 0.00022 0.00000 0.01947 0.01948 1.16080 D24 3.07970 0.00005 0.00000 0.02025 0.02027 3.09997 D25 -0.95748 0.00004 0.00000 0.01857 0.01858 -0.93890 D26 -3.08332 0.00023 0.00000 0.01652 0.01655 -3.06677 D27 -1.14494 0.00006 0.00000 0.01730 0.01734 -1.12760 D28 1.10107 0.00005 0.00000 0.01562 0.01565 1.11672 D29 2.96793 0.00000 0.00000 -0.00123 -0.00123 2.96670 D30 0.08040 0.00002 0.00000 -0.00163 -0.00163 0.07878 D31 -0.61447 -0.00009 0.00000 -0.00332 -0.00330 -0.61778 D32 2.78119 -0.00006 0.00000 -0.00371 -0.00370 2.77749 D33 1.13216 0.00001 0.00000 -0.00076 -0.00080 1.13136 D34 -1.75537 0.00003 0.00000 -0.00116 -0.00119 -1.75655 D35 2.74702 0.00007 0.00000 0.02164 0.02162 2.76864 D36 -1.53701 0.00008 0.00000 0.02281 0.02281 -1.51420 D37 0.56295 0.00007 0.00000 0.02102 0.02102 0.58398 D38 -0.82566 0.00003 0.00000 0.01997 0.01997 -0.80570 D39 1.17350 0.00004 0.00000 0.02114 0.02115 1.19465 D40 -3.00973 0.00003 0.00000 0.01936 0.01937 -2.99036 D41 0.95446 -0.00004 0.00000 0.01847 0.01848 0.97295 D42 2.95362 -0.00003 0.00000 0.01964 0.01967 2.97329 D43 -1.22960 -0.00004 0.00000 0.01786 0.01789 -1.21171 D44 0.93924 -0.00006 0.00000 0.01631 0.01632 0.95556 D45 -1.00248 -0.00006 0.00000 0.01854 0.01854 -0.98394 D46 3.03778 -0.00005 0.00000 0.01724 0.01724 3.05502 D47 -1.17759 -0.00004 0.00000 0.01552 0.01551 -1.16208 D48 -3.11931 -0.00004 0.00000 0.01774 0.01773 -3.10158 D49 0.92095 -0.00003 0.00000 0.01644 0.01644 0.93739 D50 3.04929 0.00018 0.00000 0.01647 0.01644 3.06573 D51 1.10757 0.00018 0.00000 0.01869 0.01866 1.12623 D52 -1.13535 0.00019 0.00000 0.01739 0.01736 -1.11799 D53 0.02722 -0.00002 0.00000 -0.02607 -0.02606 0.00116 D54 2.20739 -0.00005 0.00000 -0.02776 -0.02776 2.17963 D55 -2.04537 -0.00006 0.00000 -0.02818 -0.02817 -2.07354 D56 -2.14988 -0.00001 0.00000 -0.02728 -0.02726 -2.17715 D57 0.03028 -0.00004 0.00000 -0.02896 -0.02896 0.00132 D58 2.06071 -0.00005 0.00000 -0.02939 -0.02937 2.03134 D59 2.10404 -0.00001 0.00000 -0.02797 -0.02796 2.07608 D60 -1.99898 -0.00003 0.00000 -0.02965 -0.02966 -2.02864 D61 0.03145 -0.00004 0.00000 -0.03008 -0.03007 0.00137 D62 0.16052 0.00001 0.00000 -0.00069 -0.00071 0.15981 D63 -2.98934 0.00004 0.00000 -0.00005 -0.00008 -2.98942 D64 1.83339 -0.00004 0.00000 0.00406 0.00399 1.83738 D65 -0.09954 0.00003 0.00000 0.00280 0.00281 -0.09673 D66 -2.80727 0.00006 0.00000 0.00728 0.00728 -2.79999 D67 -1.29891 -0.00008 0.00000 0.00334 0.00327 -1.29564 D68 3.05134 -0.00001 0.00000 0.00207 0.00209 3.05343 D69 0.34361 0.00003 0.00000 0.00655 0.00657 0.35018 D70 -0.15841 -0.00002 0.00000 -0.00139 -0.00137 -0.15978 D71 2.98959 0.00003 0.00000 -0.00009 -0.00006 2.98953 D72 -1.84306 0.00001 0.00000 0.00515 0.00522 -1.83784 D73 0.09359 0.00002 0.00000 0.00308 0.00307 0.09666 D74 2.79374 0.00001 0.00000 0.00568 0.00568 2.79942 D75 1.29135 -0.00004 0.00000 0.00368 0.00373 1.29509 D76 -3.05518 -0.00003 0.00000 0.00161 0.00159 -3.05360 D77 -0.35504 -0.00004 0.00000 0.00421 0.00420 -0.35084 D78 0.02195 0.00005 0.00000 -0.02104 -0.02104 0.00091 D79 1.83409 0.00003 0.00000 -0.01268 -0.01265 1.82143 D80 -1.77889 0.00005 0.00000 -0.01723 -0.01719 -1.79609 D81 -1.80852 0.00000 0.00000 -0.01194 -0.01196 -1.82047 D82 0.00362 -0.00002 0.00000 -0.00358 -0.00358 0.00005 D83 2.67383 -0.00001 0.00000 -0.00813 -0.00812 2.66571 D84 1.81293 0.00001 0.00000 -0.01524 -0.01527 1.79765 D85 -2.65812 -0.00001 0.00000 -0.00688 -0.00689 -2.66501 D86 0.01209 0.00000 0.00000 -0.01143 -0.01143 0.00066 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.064828 0.001800 NO RMS Displacement 0.015417 0.001200 NO Predicted change in Energy=-2.205700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228397 -1.808514 -0.783861 2 6 0 -2.281255 -2.683660 0.296363 3 6 0 -0.254150 -0.856183 0.197411 4 6 0 -1.187108 -0.869505 -0.834606 5 1 0 -2.824251 -2.002197 -1.671722 6 1 0 0.642676 -0.250742 0.088861 7 1 0 -2.979526 -3.516786 0.265597 8 6 0 -0.699206 -1.162149 1.612917 9 1 0 0.152291 -1.482528 2.222505 10 1 0 -1.040675 -0.216217 2.053649 11 6 0 -1.856392 -2.204135 1.669328 12 1 0 -1.593663 -3.053551 2.308655 13 1 0 -2.737464 -1.743216 2.135074 14 1 0 -0.981927 -0.340662 -1.761469 15 6 0 -0.651246 -4.253906 -1.472811 16 8 0 0.133094 -3.464383 -2.322280 17 6 0 1.043152 -2.725317 -1.557127 18 6 0 0.671724 -2.899688 -0.135640 19 6 0 -0.362656 -3.832790 -0.084182 20 1 0 1.394991 -2.693482 0.641775 21 1 0 -0.598446 -4.491021 0.741124 22 8 0 -1.400221 -5.091313 -1.899390 23 8 0 1.927317 -2.089247 -2.064881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.401558 2.731046 0.000000 4 C 1.403067 2.401543 1.391275 0.000000 5 H 1.086670 2.152347 3.378228 2.159628 0.000000 6 H 3.381029 3.809398 1.087492 2.140973 4.264602 7 H 2.140969 1.087487 3.809347 3.381021 2.464000 8 C 2.915606 2.559529 1.515040 2.512779 4.001294 9 H 3.848660 3.327895 2.158358 3.393482 4.928983 10 H 3.463749 3.273433 2.115135 2.964835 4.499918 11 C 2.512577 1.515086 2.559432 2.915282 3.484272 12 H 3.393621 2.158453 3.328674 3.849082 4.296871 13 H 2.963713 2.115045 3.272340 3.462076 3.816582 14 H 2.159629 3.378249 2.152356 1.086669 2.482522 15 C 2.990318 2.872730 3.806816 3.485488 3.135556 16 O 3.268835 3.646355 3.647124 3.269481 3.362604 17 C 3.484466 3.806421 2.873162 2.990006 3.936095 18 C 3.165684 2.992220 2.268056 2.839974 3.922612 19 C 2.840464 2.268554 2.991866 3.166058 3.454100 20 H 3.993063 3.692450 2.508545 3.489102 4.861291 21 H 3.489722 2.509225 3.691369 3.993097 4.119499 22 O 3.564695 3.375551 4.862754 4.359226 3.409154 23 O 4.357727 4.862188 3.375976 3.563845 4.768601 6 7 8 9 10 6 H 0.000000 7 H 4.880432 0.000000 8 C 2.225771 3.543931 0.000000 9 H 2.512013 4.216156 1.095120 0.000000 10 H 2.587519 4.224929 1.098014 1.747920 0.000000 11 C 3.543863 2.225970 1.558203 2.204888 2.182869 12 H 4.217159 2.511830 2.204882 2.350296 2.901946 13 H 4.223720 2.588259 2.182838 2.902807 2.284174 14 H 2.463969 4.264641 3.484431 4.296785 3.817600 15 C 4.487579 2.997715 4.368406 4.688451 5.374989 16 O 4.049786 4.048241 4.634521 4.958145 5.574682 17 C 2.998863 4.486723 3.940620 4.077227 4.865761 18 C 2.658601 3.724705 2.820628 2.799822 3.863459 19 C 3.724474 2.658987 3.182096 3.333123 4.255542 20 H 2.615085 4.467184 2.770155 2.347216 3.750027 21 H 4.466071 2.616257 3.442609 3.436441 4.493577 22 O 5.617624 3.108135 5.316583 5.694177 6.286681 23 O 3.109503 5.616591 4.613494 4.679798 5.411054 11 12 13 14 15 11 C 0.000000 12 H 1.095113 0.000000 13 H 1.098022 1.747967 0.000000 14 H 4.000949 4.929493 4.498013 0.000000 15 C 3.940429 4.077804 4.865460 3.937785 0.000000 16 O 4.634568 4.959439 5.574094 3.363840 1.400048 17 C 4.369097 4.690928 5.374935 3.135169 2.283567 18 C 3.183250 3.336200 4.256305 3.453476 2.317796 19 C 2.821093 2.801475 3.864082 3.923233 1.479497 20 H 3.444825 3.440958 4.495568 4.118384 3.330688 21 H 2.770169 2.348176 3.750856 4.861636 2.227222 22 O 4.612986 4.679480 5.410625 4.771025 1.201743 23 O 5.317328 5.696929 6.286457 3.407831 3.418374 16 17 18 19 20 16 O 0.000000 17 C 1.399958 0.000000 18 C 2.321723 1.479523 0.000000 19 C 2.321762 2.317836 1.394012 0.000000 20 H 3.312446 2.227100 1.081670 2.216835 0.000000 21 H 3.312640 3.330842 2.216842 1.081662 2.686039 22 O 2.275257 3.418355 3.493851 2.440369 4.474408 23 O 2.275190 1.201726 2.440348 3.493864 2.823908 21 22 23 21 H 0.000000 22 O 2.824094 0.000000 23 O 4.474557 4.484674 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 0.933746 -0.700618 1.461420 2 6 0 1.310570 -1.365402 0.298826 3 6 0 1.311123 1.365644 0.297104 4 6 0 0.934230 0.702449 1.460621 5 1 0 0.427639 -1.239716 2.257711 6 1 0 1.158813 2.440360 0.230583 7 1 0 1.157482 -2.440071 0.233416 8 6 0 2.397290 0.778506 -0.580881 9 1 0 2.323067 1.173431 -1.599612 10 1 0 3.357068 1.142105 -0.190682 11 6 0 2.397556 -0.779696 -0.579181 12 1 0 2.324814 -1.176864 -1.597139 13 1 0 3.356944 -1.142065 -0.186861 14 1 0 0.428609 1.242805 2.256367 15 6 0 -1.508475 -1.141912 -0.206757 16 8 0 -2.069640 -0.000171 0.377756 17 6 0 -1.508667 1.141654 -0.206561 18 6 0 -0.381840 0.697017 -1.056001 19 6 0 -0.381705 -0.696996 -1.056082 20 1 0 -0.005860 1.343104 -1.837807 21 1 0 -0.005097 -1.342936 -1.837696 22 8 0 -1.936719 -2.242503 0.015712 23 8 0 -1.936947 2.242171 0.016117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240734 0.8477250 0.6467133 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3695643369 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003562 0.000002 0.000718 Ang= -0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.683396741 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001343 0.000000826 0.000003522 2 6 0.000005731 0.000001008 0.000012141 3 6 0.000029514 0.000012627 -0.000015717 4 6 -0.000005848 -0.000003881 0.000018907 5 1 -0.000002510 0.000004987 0.000004367 6 1 0.000001418 -0.000001458 -0.000011270 7 1 -0.000000237 0.000000341 0.000002274 8 6 -0.000005116 -0.000013905 0.000015095 9 1 0.000004390 -0.000003399 0.000001531 10 1 0.000002808 -0.000003725 0.000002101 11 6 -0.000007008 -0.000015440 0.000006760 12 1 0.000007407 -0.000006896 -0.000001121 13 1 0.000004765 -0.000009948 0.000007732 14 1 -0.000002589 0.000004554 0.000006407 15 6 -0.000026301 -0.000024060 0.000003023 16 8 -0.000021903 -0.000004983 -0.000022025 17 6 0.000000296 0.000015181 0.000009202 18 6 -0.000003375 -0.000008743 0.000006999 19 6 0.000008515 0.000032666 -0.000028016 20 1 -0.000003059 -0.000002312 -0.000003359 21 1 -0.000000331 -0.000006850 -0.000011518 22 8 0.000003680 0.000017773 0.000001367 23 8 0.000011097 0.000015637 -0.000008402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032666 RMS 0.000011346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028325 RMS 0.000004937 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 40 44 45 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03007 0.00121 0.00278 0.00658 0.00962 Eigenvalues --- 0.01333 0.01441 0.01501 0.01692 0.02145 Eigenvalues --- 0.02393 0.02475 0.02834 0.02999 0.03156 Eigenvalues --- 0.03683 0.03863 0.03933 0.03943 0.04186 Eigenvalues --- 0.04372 0.04472 0.04889 0.05062 0.05881 Eigenvalues --- 0.06017 0.06202 0.06210 0.07429 0.07628 Eigenvalues --- 0.08785 0.10174 0.10631 0.12110 0.12303 Eigenvalues --- 0.12666 0.13535 0.17289 0.17546 0.20861 Eigenvalues --- 0.22129 0.22683 0.23135 0.25431 0.25718 Eigenvalues --- 0.26834 0.27567 0.38439 0.38777 0.38967 Eigenvalues --- 0.39183 0.39224 0.39255 0.39362 0.39445 Eigenvalues --- 0.39523 0.39637 0.45237 0.49138 0.50755 Eigenvalues --- 0.61812 0.65360 0.79837 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D69 D66 1 0.56510 0.55704 0.16723 -0.15923 -0.14152 D32 D85 D31 D5 D77 1 0.13908 -0.13459 0.12425 -0.12373 0.12007 RFO step: Lambda0=1.194008276D-09 Lambda=-1.01667078D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076558 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 0.00000 0.00000 2.62907 R2 2.65141 0.00000 0.00000 0.00000 0.00000 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86310 -0.00001 0.00000 -0.00003 -0.00003 2.86307 R6 4.28695 -0.00001 0.00000 -0.00036 -0.00036 4.28659 R7 2.62913 -0.00001 0.00000 -0.00005 -0.00005 2.62908 R8 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05506 R9 2.86301 0.00002 0.00000 0.00013 0.00013 2.86314 R10 4.28601 -0.00001 0.00000 0.00044 0.00044 4.28644 R11 2.05351 0.00000 0.00000 0.00001 0.00001 2.05351 R12 2.06948 0.00000 0.00000 -0.00001 -0.00001 2.06947 R13 2.07495 0.00000 0.00000 0.00001 0.00001 2.07495 R14 2.94458 0.00001 0.00000 0.00008 0.00008 2.94465 R15 2.06946 0.00000 0.00000 0.00000 0.00000 2.06947 R16 2.07496 0.00000 0.00000 -0.00001 -0.00001 2.07495 R17 2.64571 0.00001 0.00000 0.00001 0.00001 2.64572 R18 2.79585 -0.00001 0.00000 -0.00003 -0.00003 2.79582 R19 2.27096 -0.00002 0.00000 -0.00003 -0.00003 2.27093 R20 2.64554 0.00003 0.00000 0.00022 0.00022 2.64575 R21 2.79589 0.00000 0.00000 -0.00003 -0.00003 2.79586 R22 2.27093 0.00002 0.00000 0.00003 0.00003 2.27096 R23 2.63430 -0.00001 0.00000 -0.00006 -0.00006 2.63424 R24 2.04406 0.00000 0.00000 -0.00001 -0.00001 2.04405 R25 2.04405 0.00000 0.00000 0.00001 0.00001 2.04405 A1 2.06834 0.00000 0.00000 0.00003 0.00003 2.06837 A2 2.09606 0.00000 0.00000 -0.00003 -0.00003 2.09603 A3 2.09056 0.00000 0.00000 -0.00005 -0.00005 2.09052 A4 2.07640 0.00000 0.00000 -0.00004 -0.00004 2.07636 A5 2.08733 0.00000 0.00000 0.00014 0.00014 2.08747 A6 1.72770 -0.00001 0.00000 -0.00013 -0.00013 1.72756 A7 2.03551 0.00000 0.00000 -0.00005 -0.00005 2.03546 A8 1.72160 0.00000 0.00000 0.00002 0.00002 1.72162 A9 1.64604 0.00001 0.00000 -0.00002 -0.00002 1.64602 A10 2.07635 0.00000 0.00000 -0.00002 -0.00002 2.07633 A11 2.08762 -0.00001 0.00000 -0.00026 -0.00026 2.08736 A12 1.72763 0.00000 0.00000 0.00001 0.00001 1.72765 A13 2.03526 0.00001 0.00000 0.00029 0.00029 2.03555 A14 1.72167 0.00000 0.00000 -0.00005 -0.00005 1.72162 A15 1.64603 0.00000 0.00000 0.00003 0.00003 1.64606 A16 2.06832 0.00000 0.00000 0.00007 0.00007 2.06839 A17 2.09057 0.00000 0.00000 -0.00005 -0.00005 2.09052 A18 2.09603 0.00000 0.00000 -0.00001 -0.00001 2.09602 A19 1.92916 0.00000 0.00000 0.00006 0.00006 1.92923 A20 1.86753 0.00000 0.00000 -0.00015 -0.00015 1.86738 A21 1.96820 0.00000 0.00000 0.00007 0.00007 1.96827 A22 1.84461 0.00000 0.00000 0.00005 0.00005 1.84466 A23 1.94083 0.00000 0.00000 -0.00002 -0.00002 1.94081 A24 1.90774 0.00000 0.00000 -0.00002 -0.00002 1.90772 A25 1.96827 0.00000 0.00000 -0.00003 -0.00003 1.96825 A26 1.92925 0.00000 0.00000 -0.00003 -0.00003 1.92922 A27 1.86735 0.00000 0.00000 0.00007 0.00007 1.86741 A28 1.94083 0.00000 0.00000 -0.00001 -0.00001 1.94082 A29 1.90769 0.00000 0.00000 0.00005 0.00005 1.90774 A30 1.84468 0.00000 0.00000 -0.00004 -0.00004 1.84464 A31 1.87516 0.00000 0.00000 -0.00003 -0.00003 1.87513 A32 2.12556 0.00000 0.00000 0.00005 0.00005 2.12561 A33 2.28243 0.00000 0.00000 -0.00002 -0.00002 2.28241 A34 1.90738 0.00000 0.00000 -0.00003 -0.00003 1.90736 A35 1.87518 -0.00001 0.00000 -0.00003 -0.00003 1.87514 A36 2.12560 0.00001 0.00000 0.00001 0.00001 2.12561 A37 2.28238 0.00000 0.00000 0.00002 0.00002 2.28240 A38 1.70861 -0.00001 0.00000 -0.00049 -0.00049 1.70812 A39 1.87001 0.00000 0.00000 0.00001 0.00001 1.87002 A40 1.56646 0.00000 0.00000 0.00009 0.00009 1.56654 A41 1.87615 0.00000 0.00000 0.00000 0.00000 1.87615 A42 2.09462 0.00000 0.00000 0.00013 0.00013 2.09475 A43 2.21084 0.00000 0.00000 0.00004 0.00004 2.21088 A44 1.70788 0.00000 0.00000 0.00038 0.00038 1.70826 A45 1.86991 0.00000 0.00000 0.00005 0.00005 1.86997 A46 1.56670 0.00000 0.00000 -0.00028 -0.00028 1.56641 A47 1.87613 0.00001 0.00000 0.00009 0.00009 1.87622 A48 2.09486 -0.00001 0.00000 -0.00018 -0.00018 2.09468 A49 2.21086 0.00000 0.00000 0.00004 0.00004 2.21090 D1 -2.96661 0.00000 0.00000 0.00005 0.00005 -2.96655 D2 0.61781 0.00000 0.00000 -0.00008 -0.00008 0.61774 D3 -1.13131 0.00000 0.00000 -0.00001 -0.00001 -1.13132 D4 -0.07849 0.00000 0.00000 -0.00013 -0.00013 -0.07863 D5 -2.77726 0.00000 0.00000 -0.00027 -0.00027 -2.77752 D6 1.75681 0.00000 0.00000 -0.00020 -0.00020 1.75661 D7 0.00034 0.00000 0.00000 -0.00036 -0.00036 -0.00002 D8 2.88908 0.00000 0.00000 -0.00031 -0.00031 2.88876 D9 -2.88859 0.00000 0.00000 -0.00018 -0.00018 -2.88877 D10 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D11 -0.58565 0.00000 0.00000 0.00105 0.00105 -0.58460 D12 -2.77042 0.00000 0.00000 0.00111 0.00111 -2.76931 D13 1.51239 0.00000 0.00000 0.00114 0.00114 1.51353 D14 2.98868 0.00000 0.00000 0.00092 0.00092 2.98961 D15 0.80391 0.00000 0.00000 0.00099 0.00099 0.80489 D16 -1.19647 0.00000 0.00000 0.00101 0.00101 -1.19546 D17 1.21007 0.00000 0.00000 0.00092 0.00092 1.21099 D18 -0.97471 0.00000 0.00000 0.00098 0.00098 -0.97373 D19 -2.97508 0.00000 0.00000 0.00100 0.00100 -2.97408 D20 -0.95689 -0.00001 0.00000 0.00072 0.00072 -0.95617 D21 0.98229 0.00000 0.00000 0.00097 0.00097 0.98326 D22 -3.05658 0.00000 0.00000 0.00092 0.00092 -3.05566 D23 1.16080 -0.00001 0.00000 0.00065 0.00065 1.16144 D24 3.09997 0.00000 0.00000 0.00090 0.00090 3.10087 D25 -0.93890 0.00000 0.00000 0.00084 0.00084 -0.93806 D26 -3.06677 -0.00001 0.00000 0.00060 0.00060 -3.06617 D27 -1.12760 0.00000 0.00000 0.00085 0.00085 -1.12675 D28 1.11672 0.00000 0.00000 0.00080 0.00080 1.11752 D29 2.96670 0.00000 0.00000 -0.00011 -0.00011 2.96659 D30 0.07878 0.00000 0.00000 -0.00015 -0.00015 0.07863 D31 -0.61778 0.00000 0.00000 -0.00003 -0.00003 -0.61781 D32 2.77749 0.00000 0.00000 -0.00007 -0.00007 2.77742 D33 1.13136 0.00000 0.00000 -0.00005 -0.00005 1.13131 D34 -1.75655 0.00000 0.00000 -0.00009 -0.00009 -1.75665 D35 2.76864 0.00000 0.00000 0.00105 0.00105 2.76969 D36 -1.51420 0.00000 0.00000 0.00106 0.00106 -1.51314 D37 0.58398 0.00000 0.00000 0.00098 0.00098 0.58496 D38 -0.80570 0.00000 0.00000 0.00105 0.00105 -0.80464 D39 1.19465 0.00000 0.00000 0.00106 0.00106 1.19572 D40 -2.99036 0.00000 0.00000 0.00098 0.00098 -2.98937 D41 0.97295 0.00000 0.00000 0.00107 0.00107 0.97401 D42 2.97329 0.00000 0.00000 0.00108 0.00108 2.97437 D43 -1.21171 0.00001 0.00000 0.00100 0.00100 -1.21071 D44 0.95556 0.00001 0.00000 0.00087 0.00087 0.95643 D45 -0.98394 0.00001 0.00000 0.00105 0.00105 -0.98289 D46 3.05502 0.00001 0.00000 0.00097 0.00097 3.05600 D47 -1.16208 0.00001 0.00000 0.00090 0.00090 -1.16118 D48 -3.10158 0.00001 0.00000 0.00109 0.00109 -3.10049 D49 0.93739 0.00001 0.00000 0.00101 0.00101 0.93840 D50 3.06573 0.00000 0.00000 0.00061 0.00061 3.06634 D51 1.12623 0.00000 0.00000 0.00079 0.00079 1.12702 D52 -1.11799 0.00000 0.00000 0.00071 0.00071 -1.11728 D53 0.00116 0.00000 0.00000 -0.00141 -0.00141 -0.00025 D54 2.17963 0.00000 0.00000 -0.00148 -0.00148 2.17815 D55 -2.07354 0.00000 0.00000 -0.00151 -0.00151 -2.07505 D56 -2.17715 0.00000 0.00000 -0.00152 -0.00152 -2.17867 D57 0.00132 0.00000 0.00000 -0.00159 -0.00159 -0.00027 D58 2.03134 0.00000 0.00000 -0.00162 -0.00162 2.02972 D59 2.07608 0.00000 0.00000 -0.00156 -0.00156 2.07451 D60 -2.02864 0.00000 0.00000 -0.00163 -0.00163 -2.03028 D61 0.00137 0.00000 0.00000 -0.00166 -0.00166 -0.00029 D62 0.15981 0.00000 0.00000 0.00000 0.00000 0.15981 D63 -2.98942 0.00000 0.00000 -0.00003 -0.00003 -2.98945 D64 1.83738 0.00000 0.00000 0.00028 0.00028 1.83766 D65 -0.09673 0.00000 0.00000 0.00005 0.00005 -0.09668 D66 -2.79999 0.00000 0.00000 0.00014 0.00014 -2.79985 D67 -1.29564 0.00000 0.00000 0.00031 0.00031 -1.29534 D68 3.05343 0.00000 0.00000 0.00008 0.00008 3.05351 D69 0.35018 0.00000 0.00000 0.00016 0.00016 0.35034 D70 -0.15978 0.00000 0.00000 -0.00005 -0.00005 -0.15983 D71 2.98953 0.00000 0.00000 -0.00011 -0.00011 2.98942 D72 -1.83784 0.00000 0.00000 0.00026 0.00026 -1.83758 D73 0.09666 0.00000 0.00000 0.00009 0.00009 0.09674 D74 2.79942 0.00000 0.00000 0.00043 0.00043 2.79984 D75 1.29509 0.00000 0.00000 0.00033 0.00033 1.29541 D76 -3.05360 0.00000 0.00000 0.00015 0.00015 -3.05345 D77 -0.35084 0.00000 0.00000 0.00049 0.00049 -0.35035 D78 0.00091 -0.00001 0.00000 -0.00111 -0.00111 -0.00019 D79 1.82143 0.00000 0.00000 -0.00063 -0.00063 1.82080 D80 -1.79609 -0.00001 0.00000 -0.00079 -0.00079 -1.79688 D81 -1.82047 0.00000 0.00000 -0.00056 -0.00056 -1.82104 D82 0.00005 0.00000 0.00000 -0.00009 -0.00009 -0.00004 D83 2.66571 0.00000 0.00000 -0.00025 -0.00025 2.66546 D84 1.79765 0.00000 0.00000 -0.00096 -0.00096 1.79669 D85 -2.66501 0.00000 0.00000 -0.00049 -0.00049 -2.66549 D86 0.00066 0.00000 0.00000 -0.00065 -0.00065 0.00001 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003256 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-5.023731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228607 -1.808622 -0.783572 2 6 0 -2.281261 -2.683667 0.296742 3 6 0 -0.254065 -0.856161 0.197052 4 6 0 -1.187175 -0.869793 -0.834787 5 1 0 -2.824675 -2.002387 -1.671272 6 1 0 0.642855 -0.250947 0.088041 7 1 0 -2.979676 -3.516684 0.266221 8 6 0 -0.699327 -1.161519 1.612695 9 1 0 0.152192 -1.480805 2.222815 10 1 0 -1.041663 -0.215477 2.052528 11 6 0 -1.855796 -2.204337 1.669572 12 1 0 -1.592000 -3.053814 2.308382 13 1 0 -2.736843 -1.744247 2.136171 14 1 0 -0.982091 -0.341320 -1.761886 15 6 0 -0.651424 -4.253422 -1.473452 16 8 0 0.133503 -3.463850 -2.322345 17 6 0 1.043631 -2.725377 -1.556493 18 6 0 0.671543 -2.900166 -0.135248 19 6 0 -0.363126 -3.832940 -0.084587 20 1 0 1.394344 -2.694214 0.642658 21 1 0 -0.599380 -4.491577 0.740265 22 8 0 -1.400590 -5.090366 -1.900556 23 8 0 1.928297 -2.089500 -2.063653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391242 0.000000 3 C 2.401587 2.731161 0.000000 4 C 1.403069 2.401566 1.391248 0.000000 5 H 1.086671 2.152329 3.378240 2.159602 0.000000 6 H 3.381028 3.809479 1.087489 2.140933 4.264562 7 H 2.140945 1.087489 3.809478 3.381022 2.463939 8 C 2.915395 2.559527 1.515107 2.512622 4.001075 9 H 3.848899 3.328412 2.158458 3.393548 4.929270 10 H 3.462717 3.272819 2.115084 2.964101 4.498763 11 C 2.512666 1.515071 2.559577 2.915455 3.484358 12 H 3.393516 2.158422 3.328283 3.848811 4.296817 13 H 2.964346 2.115080 3.273083 3.463053 3.817195 14 H 2.159601 3.378222 2.152329 1.086672 2.482433 15 C 2.990065 2.872993 3.806554 3.484805 3.135173 16 O 3.269123 3.646832 3.646589 3.268967 3.363121 17 C 3.485023 3.806721 2.872786 2.990074 3.936963 18 C 3.165859 2.992079 2.268287 2.840176 3.922871 19 C 2.840151 2.268365 2.992060 3.165769 3.453652 20 H 3.993016 3.691862 2.508835 3.489355 4.861381 21 H 3.489227 2.508780 3.691960 3.992945 4.118679 22 O 3.564142 3.375782 4.862403 4.358284 3.408255 23 O 4.358595 4.862600 3.375591 3.564262 4.769937 6 7 8 9 10 6 H 0.000000 7 H 4.880524 0.000000 8 C 2.226019 3.543978 0.000000 9 H 2.512082 4.216831 1.095114 0.000000 10 H 2.588063 4.224305 1.098018 1.747954 0.000000 11 C 3.544041 2.225928 1.558244 2.204902 2.182895 12 H 4.216699 2.512034 2.204909 2.350295 2.902497 13 H 4.224587 2.587898 2.182904 2.902316 2.284243 14 H 2.463909 4.264563 3.484319 4.296843 3.816954 15 C 4.487006 2.998333 4.368805 4.689946 5.374925 16 O 4.048721 4.049117 4.634530 4.958961 5.574267 17 C 2.997986 4.487254 3.940470 4.077596 4.865499 18 C 2.658767 3.724603 2.820901 2.800852 3.863805 19 C 3.724576 2.658837 3.182811 3.334996 4.256020 20 H 2.615700 4.466567 2.770124 2.347807 3.750467 21 H 4.466708 2.615520 3.443894 3.439123 4.494739 22 O 5.616953 3.108844 5.317004 5.695810 6.286513 23 O 3.108444 5.617238 4.613143 4.679622 5.410691 11 12 13 14 15 11 C 0.000000 12 H 1.095116 0.000000 13 H 1.098017 1.747938 0.000000 14 H 4.001137 4.929168 4.499134 0.000000 15 C 3.940541 4.077501 4.865626 3.936633 0.000000 16 O 4.634554 4.958742 5.574432 3.362864 1.400055 17 C 4.368713 4.689529 5.374977 3.135197 2.283643 18 C 3.182608 3.334451 4.255889 3.453715 2.317829 19 C 2.820902 2.800620 3.863799 3.922736 1.479482 20 H 3.443537 3.438343 4.494411 4.118906 3.330799 21 H 2.770138 2.347648 3.750351 4.861261 2.227099 22 O 4.613263 4.679674 5.410846 4.769466 1.201725 23 O 5.316909 5.695357 6.286594 3.408454 3.418458 16 17 18 19 20 16 O 0.000000 17 C 1.400073 0.000000 18 C 2.321771 1.479506 0.000000 19 C 2.321730 2.317794 1.393978 0.000000 20 H 3.312598 2.227159 1.081664 2.216819 0.000000 21 H 3.312540 3.330772 2.216835 1.081665 2.686071 22 O 2.275280 3.418445 3.493855 2.440327 4.474499 23 O 2.275313 1.201743 2.440360 3.493838 2.823987 21 22 23 21 H 0.000000 22 O 2.823902 0.000000 23 O 4.474492 4.484784 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 0.934005 -0.701698 1.460906 2 6 0 1.310949 -1.365583 0.297840 3 6 0 1.310683 1.365577 0.298105 4 6 0 0.933858 0.701371 1.461034 5 1 0 0.428094 -1.241507 2.256843 6 1 0 1.157780 2.440251 0.232317 7 1 0 1.158258 -2.440272 0.231795 8 6 0 2.397428 0.779276 -0.579839 9 1 0 2.324143 1.175492 -1.598130 10 1 0 3.356921 1.142206 -0.188306 11 6 0 2.397447 -0.778967 -0.580138 12 1 0 2.323895 -1.174803 -1.598559 13 1 0 3.357057 -1.142037 -0.189023 14 1 0 0.427845 1.240926 2.257079 15 6 0 -1.508537 -1.141826 -0.206657 16 8 0 -2.069615 -0.000015 0.377819 17 6 0 -1.508544 1.141818 -0.206666 18 6 0 -0.381769 0.696995 -1.056048 19 6 0 -0.381811 -0.696983 -1.056051 20 1 0 -0.005393 1.343019 -1.837707 21 1 0 -0.005474 -1.343052 -1.837693 22 8 0 -1.936759 -2.242391 0.015884 23 8 0 -1.936800 2.242393 0.015857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240449 0.8477507 0.6467123 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3687783309 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= 8.24D-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 -0.000170 0.000007 -0.000013 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396758 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001523 0.000004060 0.000003282 2 6 0.000001196 -0.000003367 0.000001414 3 6 -0.000018795 -0.000008693 0.000012133 4 6 0.000001383 0.000007809 -0.000002095 5 1 -0.000005463 0.000005286 0.000007224 6 1 0.000001071 -0.000001722 0.000009501 7 1 0.000000524 -0.000000767 0.000001949 8 6 0.000010342 -0.000000949 -0.000004137 9 1 0.000006297 -0.000006560 0.000000193 10 1 0.000004729 -0.000007356 0.000008140 11 6 0.000010519 0.000000623 0.000001281 12 1 0.000005805 -0.000006663 -0.000000273 13 1 0.000007328 -0.000003028 0.000006948 14 1 -0.000004397 0.000004743 0.000005904 15 6 0.000010145 0.000018190 -0.000009604 16 8 0.000004774 0.000012331 0.000001747 17 6 0.000003198 0.000005124 -0.000015505 18 6 -0.000005278 -0.000001935 -0.000017034 19 6 -0.000005183 -0.000003319 0.000010999 20 1 0.000003152 -0.000003950 -0.000006526 21 1 0.000006793 -0.000001512 -0.000004208 22 8 -0.000012803 -0.000001854 -0.000011517 23 8 -0.000023812 -0.000006490 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023812 RMS 0.000007737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022688 RMS 0.000003292 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 15 16 19 20 22 24 25 27 29 30 31 32 33 34 35 36 38 39 40 44 45 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03017 0.00108 0.00222 0.00690 0.00932 Eigenvalues --- 0.01333 0.01434 0.01493 0.01665 0.02123 Eigenvalues --- 0.02370 0.02495 0.02828 0.02974 0.03130 Eigenvalues --- 0.03673 0.03867 0.03940 0.03948 0.04192 Eigenvalues --- 0.04399 0.04485 0.04888 0.05087 0.05892 Eigenvalues --- 0.06003 0.06196 0.06213 0.07444 0.07633 Eigenvalues --- 0.08811 0.10254 0.10656 0.12113 0.12310 Eigenvalues --- 0.12682 0.13586 0.17296 0.17618 0.20856 Eigenvalues --- 0.22128 0.22744 0.23183 0.25450 0.25796 Eigenvalues --- 0.26859 0.27632 0.38439 0.38777 0.38967 Eigenvalues --- 0.39183 0.39224 0.39255 0.39362 0.39445 Eigenvalues --- 0.39524 0.39637 0.45239 0.49138 0.50754 Eigenvalues --- 0.61863 0.65306 0.80476 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D69 D66 1 0.56088 0.55967 0.16870 -0.16208 -0.14406 D32 D85 D5 D31 D77 1 0.13793 -0.13506 -0.12419 0.12253 0.12232 RFO step: Lambda0=3.467068646D-12 Lambda=-1.21337616D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007096 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 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R2 2.65142 0.00000 0.00000 0.00001 0.00001 2.65143 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R6 4.28659 0.00000 0.00000 -0.00018 -0.00018 4.28641 R7 2.62908 0.00000 0.00000 -0.00001 -0.00001 2.62907 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86314 -0.00001 0.00000 -0.00008 -0.00008 2.86306 R10 4.28644 0.00000 0.00000 0.00028 0.00028 4.28673 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94465 -0.00001 0.00000 -0.00003 -0.00003 2.94462 R15 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.64572 0.00000 0.00000 -0.00004 -0.00004 2.64568 R18 2.79582 0.00001 0.00000 0.00006 0.00006 2.79587 R19 2.27093 0.00001 0.00000 0.00002 0.00002 2.27095 R20 2.64575 -0.00002 0.00000 -0.00006 -0.00006 2.64570 R21 2.79586 0.00000 0.00000 -0.00003 -0.00003 2.79584 R22 2.27096 -0.00002 0.00000 -0.00003 -0.00003 2.27094 R23 2.63424 -0.00001 0.00000 0.00000 0.00000 2.63424 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 A1 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A4 2.07636 0.00000 0.00000 -0.00001 -0.00001 2.07635 A5 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A6 1.72756 0.00000 0.00000 0.00007 0.00007 1.72764 A7 2.03546 0.00000 0.00000 0.00000 0.00000 2.03546 A8 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A9 1.64602 0.00000 0.00000 0.00003 0.00003 1.64605 A10 2.07633 0.00000 0.00000 0.00004 0.00004 2.07638 A11 2.08736 0.00001 0.00000 0.00010 0.00010 2.08746 A12 1.72765 0.00000 0.00000 -0.00004 -0.00004 1.72760 A13 2.03555 -0.00001 0.00000 -0.00010 -0.00010 2.03545 A14 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A15 1.64606 0.00000 0.00000 -0.00005 -0.00005 1.64600 A16 2.06839 0.00000 0.00000 -0.00004 -0.00004 2.06835 A17 2.09052 0.00000 0.00000 0.00002 0.00002 2.09054 A18 2.09602 0.00000 0.00000 0.00002 0.00002 2.09604 A19 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A20 1.86738 0.00000 0.00000 0.00004 0.00004 1.86742 A21 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A22 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A23 1.94081 0.00000 0.00000 0.00002 0.00002 1.94083 A24 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A25 1.96825 0.00000 0.00000 0.00001 0.00001 1.96826 A26 1.92922 0.00000 0.00000 0.00000 0.00000 1.92921 A27 1.86741 0.00000 0.00000 0.00000 0.00000 1.86742 A28 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A29 1.90774 0.00000 0.00000 -0.00003 -0.00003 1.90771 A30 1.84464 0.00000 0.00000 0.00001 0.00001 1.84465 A31 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A32 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A33 2.28241 0.00000 0.00000 -0.00001 -0.00001 2.28240 A34 1.90736 0.00000 0.00000 0.00001 0.00001 1.90737 A35 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A36 2.12561 -0.00001 0.00000 -0.00002 -0.00002 2.12559 A37 2.28240 0.00000 0.00000 0.00002 0.00002 2.28242 A38 1.70812 0.00000 0.00000 0.00004 0.00004 1.70816 A39 1.87002 0.00000 0.00000 -0.00006 -0.00006 1.86995 A40 1.56654 0.00000 0.00000 -0.00003 -0.00003 1.56652 A41 1.87615 0.00000 0.00000 0.00004 0.00004 1.87619 A42 2.09475 0.00000 0.00000 -0.00001 -0.00001 2.09474 A43 2.21088 0.00000 0.00000 0.00000 0.00000 2.21087 A44 1.70826 0.00000 0.00000 -0.00001 -0.00001 1.70824 A45 1.86997 0.00000 0.00000 0.00003 0.00003 1.87000 A46 1.56641 0.00000 0.00000 0.00011 0.00011 1.56652 A47 1.87622 -0.00001 0.00000 -0.00006 -0.00006 1.87616 A48 2.09468 0.00000 0.00000 0.00005 0.00005 2.09473 A49 2.21090 0.00000 0.00000 -0.00005 -0.00005 2.21086 D1 -2.96655 0.00000 0.00000 -0.00006 -0.00006 -2.96661 D2 0.61774 0.00000 0.00000 0.00004 0.00004 0.61778 D3 -1.13132 0.00000 0.00000 -0.00003 -0.00003 -1.13134 D4 -0.07863 0.00000 0.00000 -0.00003 -0.00003 -0.07866 D5 -2.77752 0.00000 0.00000 0.00007 0.00007 -2.77745 D6 1.75661 0.00000 0.00000 0.00000 0.00000 1.75661 D7 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D8 2.88876 0.00000 0.00000 -0.00002 -0.00002 2.88874 D9 -2.88877 0.00000 0.00000 -0.00006 -0.00006 -2.88883 D10 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D11 -0.58460 0.00000 0.00000 -0.00013 -0.00013 -0.58473 D12 -2.76931 0.00000 0.00000 -0.00014 -0.00014 -2.76945 D13 1.51353 0.00000 0.00000 -0.00016 -0.00016 1.51337 D14 2.98961 0.00000 0.00000 -0.00003 -0.00003 2.98957 D15 0.80489 0.00000 0.00000 -0.00005 -0.00005 0.80485 D16 -1.19546 0.00000 0.00000 -0.00006 -0.00006 -1.19552 D17 1.21099 0.00000 0.00000 -0.00003 -0.00003 1.21095 D18 -0.97373 0.00000 0.00000 -0.00005 -0.00005 -0.97378 D19 -2.97408 0.00000 0.00000 -0.00006 -0.00006 -2.97414 D20 -0.95617 0.00000 0.00000 -0.00001 -0.00001 -0.95618 D21 0.98326 0.00000 0.00000 -0.00008 -0.00008 0.98318 D22 -3.05566 0.00000 0.00000 -0.00008 -0.00008 -3.05574 D23 1.16144 0.00000 0.00000 -0.00001 -0.00001 1.16143 D24 3.10087 0.00000 0.00000 -0.00007 -0.00007 3.10080 D25 -0.93806 0.00000 0.00000 -0.00007 -0.00007 -0.93813 D26 -3.06617 0.00001 0.00000 -0.00001 -0.00001 -3.06618 D27 -1.12675 0.00000 0.00000 -0.00007 -0.00007 -1.12681 D28 1.11752 0.00000 0.00000 -0.00007 -0.00007 1.11745 D29 2.96659 0.00000 0.00000 -0.00002 -0.00002 2.96657 D30 0.07863 0.00000 0.00000 -0.00004 -0.00004 0.07859 D31 -0.61781 0.00000 0.00000 0.00007 0.00007 -0.61774 D32 2.77742 0.00000 0.00000 0.00005 0.00005 2.77747 D33 1.13131 0.00000 0.00000 0.00001 0.00001 1.13132 D34 -1.75665 0.00000 0.00000 -0.00001 -0.00001 -1.75666 D35 2.76969 0.00000 0.00000 -0.00014 -0.00014 2.76955 D36 -1.51314 0.00000 0.00000 -0.00014 -0.00014 -1.51327 D37 0.58496 0.00000 0.00000 -0.00014 -0.00014 0.58482 D38 -0.80464 0.00000 0.00000 -0.00002 -0.00002 -0.80467 D39 1.19572 0.00000 0.00000 -0.00002 -0.00002 1.19570 D40 -2.98937 0.00000 0.00000 -0.00003 -0.00003 -2.98940 D41 0.97401 0.00000 0.00000 -0.00008 -0.00008 0.97393 D42 2.97437 0.00000 0.00000 -0.00008 -0.00008 2.97430 D43 -1.21071 0.00000 0.00000 -0.00008 -0.00008 -1.21080 D44 0.95643 0.00000 0.00000 -0.00009 -0.00009 0.95634 D45 -0.98289 0.00000 0.00000 -0.00012 -0.00012 -0.98301 D46 3.05600 0.00000 0.00000 -0.00009 -0.00009 3.05590 D47 -1.16118 0.00000 0.00000 -0.00012 -0.00012 -1.16129 D48 -3.10049 0.00000 0.00000 -0.00015 -0.00015 -3.10065 D49 0.93840 0.00000 0.00000 -0.00012 -0.00012 0.93827 D50 3.06634 0.00000 0.00000 0.00000 0.00000 3.06633 D51 1.12702 0.00000 0.00000 -0.00004 -0.00004 1.12698 D52 -1.11728 0.00000 0.00000 -0.00001 -0.00001 -1.11729 D53 -0.00025 0.00000 0.00000 0.00018 0.00018 -0.00007 D54 2.17815 0.00000 0.00000 0.00019 0.00019 2.17834 D55 -2.07505 0.00000 0.00000 0.00019 0.00019 -2.07486 D56 -2.17867 0.00000 0.00000 0.00019 0.00019 -2.17848 D57 -0.00027 0.00000 0.00000 0.00020 0.00020 -0.00007 D58 2.02972 0.00000 0.00000 0.00020 0.00020 2.02992 D59 2.07451 0.00000 0.00000 0.00021 0.00021 2.07472 D60 -2.03028 0.00000 0.00000 0.00021 0.00021 -2.03006 D61 -0.00029 0.00000 0.00000 0.00022 0.00022 -0.00007 D62 0.15981 0.00000 0.00000 -0.00005 -0.00005 0.15976 D63 -2.98945 0.00000 0.00000 -0.00007 -0.00007 -2.98952 D64 1.83766 0.00000 0.00000 0.00002 0.00002 1.83768 D65 -0.09668 0.00000 0.00000 0.00000 0.00000 -0.09668 D66 -2.79985 0.00000 0.00000 0.00014 0.00014 -2.79971 D67 -1.29534 0.00000 0.00000 0.00005 0.00005 -1.29529 D68 3.05351 0.00000 0.00000 0.00003 0.00003 3.05354 D69 0.35034 0.00000 0.00000 0.00017 0.00017 0.35051 D70 -0.15983 0.00000 0.00000 0.00008 0.00008 -0.15976 D71 2.98942 0.00000 0.00000 0.00008 0.00008 2.98950 D72 -1.83758 0.00000 0.00000 -0.00003 -0.00003 -1.83761 D73 0.09674 0.00000 0.00000 -0.00007 -0.00007 0.09667 D74 2.79984 0.00000 0.00000 -0.00002 -0.00002 2.79982 D75 1.29541 0.00000 0.00000 -0.00003 -0.00003 1.29538 D76 -3.05345 0.00000 0.00000 -0.00007 -0.00007 -3.05352 D77 -0.35035 0.00000 0.00000 -0.00002 -0.00002 -0.35037 D78 -0.00019 0.00000 0.00000 0.00010 0.00010 -0.00009 D79 1.82080 0.00000 0.00000 0.00007 0.00007 1.82088 D80 -1.79688 0.00000 0.00000 -0.00005 -0.00005 -1.79692 D81 -1.82104 0.00000 0.00000 0.00007 0.00007 -1.82097 D82 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D83 2.66546 0.00000 0.00000 -0.00008 -0.00008 2.66539 D84 1.79669 0.00000 0.00000 0.00001 0.00001 1.79670 D85 -2.66549 0.00000 0.00000 -0.00002 -0.00002 -2.66551 D86 0.00001 0.00000 0.00000 -0.00013 -0.00013 -0.00013 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-6.065165D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,19) 2.2684 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,18) 2.2683 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R13 R(8,10) 1.098 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R16 R(11,13) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4795 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4001 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2017 -DE/DX = 0.0 ! ! R23 R(18,19) 1.394 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0817 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5088 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0939 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7779 -DE/DX = 0.0 ! ! A4 A(1,2,7) 118.9667 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.6032 -DE/DX = 0.0 ! ! A6 A(1,2,19) 98.9822 -DE/DX = 0.0 ! ! A7 A(7,2,11) 116.6235 -DE/DX = 0.0 ! ! A8 A(7,2,19) 98.6417 -DE/DX = 0.0 ! ! A9 A(11,2,19) 94.31 -DE/DX = 0.0 ! ! A10 A(4,3,6) 118.9651 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.5968 -DE/DX = 0.0 ! ! A12 A(4,3,18) 98.9868 -DE/DX = 0.0 ! ! A13 A(6,3,8) 116.6286 -DE/DX = 0.0 ! ! A14 A(6,3,18) 98.6417 -DE/DX = 0.0 ! ! A15 A(8,3,18) 94.3121 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.51 -DE/DX = 0.0 ! ! A17 A(1,4,14) 119.7777 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.0933 -DE/DX = 0.0 ! ! A19 A(3,8,9) 110.5365 -DE/DX = 0.0 ! ! A20 A(3,8,10) 106.9929 -DE/DX = 0.0 ! ! A21 A(3,8,11) 112.7736 -DE/DX = 0.0 ! ! A22 A(9,8,10) 105.6914 -DE/DX = 0.0 ! ! A23 A(9,8,11) 111.2 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.3046 -DE/DX = 0.0 ! ! A25 A(2,11,8) 112.7721 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.536 -DE/DX = 0.0 ! ! A27 A(2,11,13) 106.9949 -DE/DX = 0.0 ! ! A28 A(8,11,12) 111.2005 -DE/DX = 0.0 ! ! A29 A(8,11,13) 109.3053 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.6901 -DE/DX = 0.0 ! ! A31 A(16,15,19) 107.4373 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.7883 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.7726 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.2835 -DE/DX = 0.0 ! ! A35 A(16,17,18) 107.4377 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.7884 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.7721 -DE/DX = 0.0 ! ! A38 A(3,18,17) 97.8683 -DE/DX = 0.0 ! ! A39 A(3,18,19) 107.1441 -DE/DX = 0.0 ! ! A40 A(3,18,20) 89.7563 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.4957 -DE/DX = 0.0 ! ! A42 A(17,18,20) 120.0201 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.6739 -DE/DX = 0.0 ! ! A44 A(2,19,15) 97.876 -DE/DX = 0.0 ! ! A45 A(2,19,18) 107.1412 -DE/DX = 0.0 ! ! A46 A(2,19,21) 89.7489 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.4994 -DE/DX = 0.0 ! ! A48 A(15,19,21) 120.0165 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.6755 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -169.971 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 35.3936 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) -64.8198 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -4.505 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -159.1403 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) 100.6462 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 165.5139 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5142 -DE/DX = 0.0 ! ! D10 D(5,1,4,14) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -33.4948 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -158.6697 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 86.7188 -DE/DX = 0.0 ! ! D14 D(7,2,11,8) 171.2918 -DE/DX = 0.0 ! ! D15 D(7,2,11,12) 46.1169 -DE/DX = 0.0 ! ! D16 D(7,2,11,13) -68.4946 -DE/DX = 0.0 ! ! D17 D(19,2,11,8) 69.3843 -DE/DX = 0.0 ! ! D18 D(19,2,11,12) -55.7906 -DE/DX = 0.0 ! ! D19 D(19,2,11,13) -170.4021 -DE/DX = 0.0 ! ! D20 D(1,2,19,15) -54.7844 -DE/DX = 0.0 ! ! D21 D(1,2,19,18) 56.3365 -DE/DX = 0.0 ! ! D22 D(1,2,19,21) -175.0767 -DE/DX = 0.0 ! ! D23 D(7,2,19,15) 66.5457 -DE/DX = 0.0 ! ! D24 D(7,2,19,18) 177.6665 -DE/DX = 0.0 ! ! D25 D(7,2,19,21) -53.7466 -DE/DX = 0.0 ! ! D26 D(11,2,19,15) -175.6786 -DE/DX = 0.0 ! ! D27 D(11,2,19,18) -64.5578 -DE/DX = 0.0 ! ! D28 D(11,2,19,21) 64.029 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 169.973 -DE/DX = 0.0 ! ! D30 D(6,3,4,14) 4.5051 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) -35.3976 -DE/DX = 0.0 ! ! D32 D(8,3,4,14) 159.1345 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) 64.8193 -DE/DX = 0.0 ! ! D34 D(18,3,4,14) -100.6486 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 158.6913 -DE/DX = 0.0 ! ! D36 D(4,3,8,10) -86.6965 -DE/DX = 0.0 ! ! D37 D(4,3,8,11) 33.5157 -DE/DX = 0.0 ! ! D38 D(6,3,8,9) -46.1027 -DE/DX = 0.0 ! ! D39 D(6,3,8,10) 68.5095 -DE/DX = 0.0 ! ! D40 D(6,3,8,11) -171.2784 -DE/DX = 0.0 ! ! D41 D(18,3,8,9) 55.8068 -DE/DX = 0.0 ! ! D42 D(18,3,8,10) 170.419 -DE/DX = 0.0 ! ! D43 D(18,3,8,11) -69.3688 -DE/DX = 0.0 ! ! D44 D(4,3,18,17) 54.7992 -DE/DX = 0.0 ! ! D45 D(4,3,18,19) -56.3155 -DE/DX = 0.0 ! ! D46 D(4,3,18,20) 175.0958 -DE/DX = 0.0 ! ! D47 D(6,3,18,17) -66.5304 -DE/DX = 0.0 ! ! D48 D(6,3,18,19) -177.6451 -DE/DX = 0.0 ! ! D49 D(6,3,18,20) 53.7662 -DE/DX = 0.0 ! ! D50 D(8,3,18,17) 175.6882 -DE/DX = 0.0 ! ! D51 D(8,3,18,19) 64.5735 -DE/DX = 0.0 ! ! D52 D(8,3,18,20) -64.0152 -DE/DX = 0.0 ! ! D53 D(3,8,11,2) -0.0143 -DE/DX = 0.0 ! ! D54 D(3,8,11,12) 124.7988 -DE/DX = 0.0 ! ! D55 D(3,8,11,13) -118.8915 -DE/DX = 0.0 ! ! D56 D(9,8,11,2) -124.8286 -DE/DX = 0.0 ! ! D57 D(9,8,11,12) -0.0156 -DE/DX = 0.0 ! ! D58 D(9,8,11,13) 116.2941 -DE/DX = 0.0 ! ! D59 D(10,8,11,2) 118.8608 -DE/DX = 0.0 ! ! D60 D(10,8,11,12) -116.3262 -DE/DX = 0.0 ! ! D61 D(10,8,11,13) -0.0165 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) 9.1564 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -171.2826 -DE/DX = 0.0 ! ! D64 D(16,15,19,2) 105.29 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) -5.5394 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) -160.4196 -DE/DX = 0.0 ! ! D67 D(22,15,19,2) -74.2172 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) 174.9534 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) 20.0731 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) -9.1578 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) 171.2813 -DE/DX = 0.0 ! ! D72 D(16,17,18,3) -105.2856 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) 5.543 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) 160.4193 -DE/DX = 0.0 ! ! D75 D(23,17,18,3) 74.2216 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) -174.9498 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) -20.0735 -DE/DX = 0.0 ! ! D78 D(3,18,19,2) -0.0111 -DE/DX = 0.0 ! ! D79 D(3,18,19,15) 104.3244 -DE/DX = 0.0 ! ! D80 D(3,18,19,21) -102.9535 -DE/DX = 0.0 ! ! D81 D(17,18,19,2) -104.3378 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) -0.0022 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) 152.7199 -DE/DX = 0.0 ! ! D84 D(20,18,19,2) 102.9428 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) -152.7216 -DE/DX = 0.0 ! ! D86 D(20,18,19,21) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228607 -1.808622 -0.783572 2 6 0 -2.281261 -2.683667 0.296742 3 6 0 -0.254065 -0.856161 0.197052 4 6 0 -1.187175 -0.869793 -0.834787 5 1 0 -2.824675 -2.002387 -1.671272 6 1 0 0.642855 -0.250947 0.088041 7 1 0 -2.979676 -3.516684 0.266221 8 6 0 -0.699327 -1.161519 1.612695 9 1 0 0.152192 -1.480805 2.222815 10 1 0 -1.041663 -0.215477 2.052528 11 6 0 -1.855796 -2.204337 1.669572 12 1 0 -1.592000 -3.053814 2.308382 13 1 0 -2.736843 -1.744247 2.136171 14 1 0 -0.982091 -0.341320 -1.761886 15 6 0 -0.651424 -4.253422 -1.473452 16 8 0 0.133503 -3.463850 -2.322345 17 6 0 1.043631 -2.725377 -1.556493 18 6 0 0.671543 -2.900166 -0.135248 19 6 0 -0.363126 -3.832940 -0.084587 20 1 0 1.394344 -2.694214 0.642658 21 1 0 -0.599380 -4.491577 0.740265 22 8 0 -1.400590 -5.090366 -1.900556 23 8 0 1.928297 -2.089500 -2.063653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391242 0.000000 3 C 2.401587 2.731161 0.000000 4 C 1.403069 2.401566 1.391248 0.000000 5 H 1.086671 2.152329 3.378240 2.159602 0.000000 6 H 3.381028 3.809479 1.087489 2.140933 4.264562 7 H 2.140945 1.087489 3.809478 3.381022 2.463939 8 C 2.915395 2.559527 1.515107 2.512622 4.001075 9 H 3.848899 3.328412 2.158458 3.393548 4.929270 10 H 3.462717 3.272819 2.115084 2.964101 4.498763 11 C 2.512666 1.515071 2.559577 2.915455 3.484358 12 H 3.393516 2.158422 3.328283 3.848811 4.296817 13 H 2.964346 2.115080 3.273083 3.463053 3.817195 14 H 2.159601 3.378222 2.152329 1.086672 2.482433 15 C 2.990065 2.872993 3.806554 3.484805 3.135173 16 O 3.269123 3.646832 3.646589 3.268967 3.363121 17 C 3.485023 3.806721 2.872786 2.990074 3.936963 18 C 3.165859 2.992079 2.268287 2.840176 3.922871 19 C 2.840151 2.268365 2.992060 3.165769 3.453652 20 H 3.993016 3.691862 2.508835 3.489355 4.861381 21 H 3.489227 2.508780 3.691960 3.992945 4.118679 22 O 3.564142 3.375782 4.862403 4.358284 3.408255 23 O 4.358595 4.862600 3.375591 3.564262 4.769937 6 7 8 9 10 6 H 0.000000 7 H 4.880524 0.000000 8 C 2.226019 3.543978 0.000000 9 H 2.512082 4.216831 1.095114 0.000000 10 H 2.588063 4.224305 1.098018 1.747954 0.000000 11 C 3.544041 2.225928 1.558244 2.204902 2.182895 12 H 4.216699 2.512034 2.204909 2.350295 2.902497 13 H 4.224587 2.587898 2.182904 2.902316 2.284243 14 H 2.463909 4.264563 3.484319 4.296843 3.816954 15 C 4.487006 2.998333 4.368805 4.689946 5.374925 16 O 4.048721 4.049117 4.634530 4.958961 5.574267 17 C 2.997986 4.487254 3.940470 4.077596 4.865499 18 C 2.658767 3.724603 2.820901 2.800852 3.863805 19 C 3.724576 2.658837 3.182811 3.334996 4.256020 20 H 2.615700 4.466567 2.770124 2.347807 3.750467 21 H 4.466708 2.615520 3.443894 3.439123 4.494739 22 O 5.616953 3.108844 5.317004 5.695810 6.286513 23 O 3.108444 5.617238 4.613143 4.679622 5.410691 11 12 13 14 15 11 C 0.000000 12 H 1.095116 0.000000 13 H 1.098017 1.747938 0.000000 14 H 4.001137 4.929168 4.499134 0.000000 15 C 3.940541 4.077501 4.865626 3.936633 0.000000 16 O 4.634554 4.958742 5.574432 3.362864 1.400055 17 C 4.368713 4.689529 5.374977 3.135197 2.283643 18 C 3.182608 3.334451 4.255889 3.453715 2.317829 19 C 2.820902 2.800620 3.863799 3.922736 1.479482 20 H 3.443537 3.438343 4.494411 4.118906 3.330799 21 H 2.770138 2.347648 3.750351 4.861261 2.227099 22 O 4.613263 4.679674 5.410846 4.769466 1.201725 23 O 5.316909 5.695357 6.286594 3.408454 3.418458 16 17 18 19 20 16 O 0.000000 17 C 1.400073 0.000000 18 C 2.321771 1.479506 0.000000 19 C 2.321730 2.317794 1.393978 0.000000 20 H 3.312598 2.227159 1.081664 2.216819 0.000000 21 H 3.312540 3.330772 2.216835 1.081665 2.686071 22 O 2.275280 3.418445 3.493855 2.440327 4.474499 23 O 2.275313 1.201743 2.440360 3.493838 2.823987 21 22 23 21 H 0.000000 22 O 2.823902 0.000000 23 O 4.474492 4.484784 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 0.934005 -0.701698 1.460906 2 6 0 1.310949 -1.365583 0.297840 3 6 0 1.310683 1.365577 0.298105 4 6 0 0.933858 0.701371 1.461034 5 1 0 0.428094 -1.241507 2.256843 6 1 0 1.157780 2.440251 0.232317 7 1 0 1.158258 -2.440272 0.231795 8 6 0 2.397428 0.779276 -0.579839 9 1 0 2.324143 1.175492 -1.598130 10 1 0 3.356921 1.142206 -0.188306 11 6 0 2.397447 -0.778967 -0.580138 12 1 0 2.323895 -1.174803 -1.598559 13 1 0 3.357057 -1.142037 -0.189023 14 1 0 0.427845 1.240926 2.257079 15 6 0 -1.508537 -1.141826 -0.206657 16 8 0 -2.069615 -0.000015 0.377819 17 6 0 -1.508544 1.141818 -0.206666 18 6 0 -0.381769 0.696995 -1.056048 19 6 0 -0.381811 -0.696983 -1.056051 20 1 0 -0.005393 1.343019 -1.837707 21 1 0 -0.005474 -1.343052 -1.837693 22 8 0 -1.936759 -2.242391 0.015884 23 8 0 -1.936800 2.242393 0.015857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240449 0.8477507 0.6467123 ********************************************************************** 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 -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12093 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61479 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24230 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15264 0.16665 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42226 0.44300 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94367 0.94389 0.97258 0.99762 1.03104 Alpha virt. eigenvalues -- 1.04347 1.04432 1.07565 1.07802 1.08166 Alpha virt. eigenvalues -- 1.14949 1.15944 1.18249 1.19679 1.23765 Alpha virt. eigenvalues -- 1.24278 1.31786 1.35074 1.35628 1.37408 Alpha virt. eigenvalues -- 1.38493 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52385 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69144 1.71424 1.72023 1.73009 1.76305 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82031 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85992 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92882 1.95318 1.96028 1.98630 2.01077 Alpha virt. eigenvalues -- 2.04058 2.05344 2.07178 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14458 2.22479 2.22562 2.25999 Alpha virt. eigenvalues -- 2.26700 2.29473 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38759 2.41449 2.42271 2.46730 Alpha virt. eigenvalues -- 2.52133 2.57992 2.58155 2.62351 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67078 2.67364 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81355 2.83419 2.89749 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08485 3.14575 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09582 4.10946 4.17761 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54859 Alpha virt. eigenvalues -- 4.55468 4.74083 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895957 0.546460 -0.042803 0.512294 0.372198 0.006671 2 C 0.546460 4.989192 -0.021651 -0.042799 -0.047016 0.000227 3 C -0.042803 -0.021651 4.989242 0.546439 0.005500 0.364726 4 C 0.512294 -0.042799 0.546439 4.896010 -0.045389 -0.038226 5 H 0.372198 -0.047016 0.005500 -0.045389 0.557648 -0.000121 6 H 0.006671 0.000227 0.364726 -0.038226 -0.000121 0.559458 7 H -0.038225 0.364727 0.000227 0.006671 -0.006575 -0.000004 8 C -0.028366 -0.031955 0.372814 -0.031226 -0.000087 -0.045632 9 H 0.000743 0.001401 -0.033833 0.003595 0.000012 -0.001301 10 H 0.001669 0.001680 -0.035601 -0.005808 -0.000002 -0.000718 11 C -0.031223 0.372816 -0.031949 -0.028369 0.005056 0.004710 12 H 0.003594 -0.033836 0.001399 0.000743 -0.000151 -0.000143 13 H -0.005804 -0.035597 0.001683 0.001667 -0.000088 -0.000094 14 H -0.045387 0.005500 -0.047017 0.372195 -0.006170 -0.006575 15 C -0.002569 -0.005501 0.000234 -0.000914 0.001552 -0.000021 16 O 0.003589 -0.002027 -0.002029 0.003595 -0.000306 0.000070 17 C -0.000912 0.000234 -0.005497 -0.002571 -0.000066 -0.000207 18 C -0.030021 -0.018696 0.100677 -0.003745 -0.000076 -0.013646 19 C -0.003736 0.100674 -0.018696 -0.030026 0.000664 0.001416 20 H 0.000618 0.000943 -0.009887 0.000292 0.000007 -0.000242 21 H 0.000292 -0.009885 0.000943 0.000618 -0.000073 -0.000042 22 O -0.002276 -0.002596 0.000023 0.000144 0.000300 0.000000 23 O 0.000144 0.000023 -0.002598 -0.002276 0.000002 0.002780 7 8 9 10 11 12 1 C -0.038225 -0.028366 0.000743 0.001669 -0.031223 0.003594 2 C 0.364727 -0.031955 0.001401 0.001680 0.372816 -0.033836 3 C 0.000227 0.372814 -0.033833 -0.035601 -0.031949 0.001399 4 C 0.006671 -0.031226 0.003595 -0.005808 -0.028369 0.000743 5 H -0.006575 -0.000087 0.000012 -0.000002 0.005056 -0.000151 6 H -0.000004 -0.045632 -0.001301 -0.000718 0.004710 -0.000143 7 H 0.559474 0.004711 -0.000143 -0.000094 -0.045643 -0.001300 8 C 0.004711 5.061501 0.364449 0.375138 0.327558 -0.029468 9 H -0.000143 0.364449 0.587026 -0.037922 -0.029469 -0.009550 10 H -0.000094 0.375138 -0.037922 0.570710 -0.032127 0.004234 11 C -0.045643 0.327558 -0.029469 -0.032127 5.061510 0.364446 12 H -0.001300 -0.029468 -0.009550 0.004234 0.364446 0.587033 13 H -0.000719 -0.032125 0.004232 -0.011442 0.375138 -0.037926 14 H -0.000121 0.005056 -0.000151 -0.000088 -0.000086 0.000012 15 C -0.000207 0.000133 -0.000019 0.000002 0.000742 0.000256 16 O 0.000070 -0.000007 0.000000 0.000000 -0.000007 0.000000 17 C -0.000021 0.000742 0.000255 -0.000028 0.000133 -0.000019 18 C 0.001416 -0.012749 -0.005205 0.002101 -0.010361 0.001200 19 C -0.013640 -0.010360 0.001199 0.000187 -0.012749 -0.005208 20 H -0.000042 -0.003139 0.004557 0.000061 -0.000388 -0.000243 21 H -0.000242 -0.000388 -0.000242 0.000014 -0.003141 0.004558 22 O 0.002776 0.000000 0.000000 0.000000 0.000089 0.000004 23 O 0.000000 0.000089 0.000004 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.005804 -0.045387 -0.002569 0.003589 -0.000912 -0.030021 2 C -0.035597 0.005500 -0.005501 -0.002027 0.000234 -0.018696 3 C 0.001683 -0.047017 0.000234 -0.002029 -0.005497 0.100677 4 C 0.001667 0.372195 -0.000914 0.003595 -0.002571 -0.003745 5 H -0.000088 -0.006170 0.001552 -0.000306 -0.000066 -0.000076 6 H -0.000094 -0.006575 -0.000021 0.000070 -0.000207 -0.013646 7 H -0.000719 -0.000121 -0.000207 0.000070 -0.000021 0.001416 8 C -0.032125 0.005056 0.000133 -0.000007 0.000742 -0.012749 9 H 0.004232 -0.000151 -0.000019 0.000000 0.000255 -0.005205 10 H -0.011442 -0.000088 0.000002 0.000000 -0.000028 0.002101 11 C 0.375138 -0.000086 0.000742 -0.000007 0.000133 -0.010361 12 H -0.037926 0.000012 0.000256 0.000000 -0.000019 0.001200 13 H 0.570704 -0.000002 -0.000028 0.000000 0.000002 0.000187 14 H -0.000002 0.557652 -0.000066 -0.000306 0.001552 0.000664 15 C -0.000028 -0.000066 4.305743 0.215539 -0.025543 -0.030438 16 O 0.000000 -0.000306 0.215539 8.360720 0.215533 -0.099411 17 C 0.000002 0.001552 -0.025543 0.215533 4.305788 0.325390 18 C 0.000187 0.000664 -0.030438 -0.099411 0.325390 5.397098 19 C 0.002101 -0.000076 0.325407 -0.099418 -0.030438 0.368481 20 H 0.000014 -0.000073 0.003712 0.002655 -0.026620 0.356130 21 H 0.000061 0.000007 -0.026621 0.002655 0.003712 -0.030381 22 O -0.000001 0.000002 0.610145 -0.065069 0.000059 0.003664 23 O 0.000000 0.000299 0.000059 -0.065063 0.610121 -0.074187 19 20 21 22 23 1 C -0.003736 0.000618 0.000292 -0.002276 0.000144 2 C 0.100674 0.000943 -0.009885 -0.002596 0.000023 3 C -0.018696 -0.009887 0.000943 0.000023 -0.002598 4 C -0.030026 0.000292 0.000618 0.000144 -0.002276 5 H 0.000664 0.000007 -0.000073 0.000300 0.000002 6 H 0.001416 -0.000242 -0.000042 0.000000 0.002780 7 H -0.013640 -0.000042 -0.000242 0.002776 0.000000 8 C -0.010360 -0.003139 -0.000388 0.000000 0.000089 9 H 0.001199 0.004557 -0.000242 0.000000 0.000004 10 H 0.000187 0.000061 0.000014 0.000000 -0.000001 11 C -0.012749 -0.000388 -0.003141 0.000089 0.000000 12 H -0.005208 -0.000243 0.004558 0.000004 0.000000 13 H 0.002101 0.000014 0.000061 -0.000001 0.000000 14 H -0.000076 -0.000073 0.000007 0.000002 0.000299 15 C 0.325407 0.003712 -0.026621 0.610145 0.000059 16 O -0.099418 0.002655 0.002655 -0.065069 -0.065063 17 C -0.030438 -0.026620 0.003712 0.000059 0.610121 18 C 0.368481 0.356130 -0.030381 0.003664 -0.074187 19 C 5.397109 -0.030381 0.356122 -0.074189 0.003664 20 H -0.030381 0.527677 -0.002602 -0.000034 0.000418 21 H 0.356122 -0.002602 0.527683 0.000418 -0.000034 22 O -0.074189 -0.000034 0.000418 7.984599 -0.000027 23 O 0.003664 0.000418 -0.000034 -0.000027 7.984625 Mulliken charges: 1 1 C -0.112907 2 C -0.132322 3 C -0.132345 4 C -0.112914 5 H 0.163181 6 H 0.166913 7 H 0.166903 8 C -0.286689 9 H 0.150363 10 H 0.168037 11 C -0.286685 12 H 0.150365 13 H 0.168039 14 H 0.163178 15 C 0.628401 16 O -0.470784 17 C 0.628401 18 C -0.228093 19 C -0.228107 20 H 0.176568 21 H 0.176567 22 O -0.458030 23 O -0.458040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050274 2 C 0.034581 3 C 0.034568 4 C 0.050264 8 C 0.031711 11 C 0.031718 15 C 0.628401 16 O -0.470784 17 C 0.628401 18 C -0.051526 19 C -0.051539 22 O -0.458030 23 O -0.458040 Electronic spatial extent (au): = 1919.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= -0.0001 Z= -1.5516 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1742 YY= -82.0838 ZZ= -69.1615 XY= -0.0002 XZ= 0.6968 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6106 ZZ= 8.3117 XY= -0.0002 XZ= 0.6968 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7883 YYY= -0.0009 ZZZ= 1.7515 XYY= 27.6199 XXY= -0.0018 XXZ= -9.5768 XZZ= -7.9234 YZZ= -0.0004 YYZ= -1.0030 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7258 YYYY= -846.9520 ZZZZ= -371.7345 XXXY= -0.0009 XXXZ= 3.5585 YYYX= -0.0022 YYYZ= 0.0013 ZZZX= -14.3664 ZZZY= -0.0028 XXYY= -393.4701 XXZZ= -282.7896 YYZZ= -183.2106 XXYZ= 0.0026 YYXZ= -1.2265 ZZXY= 0.0004 N-N= 8.133687783309D+02 E-N=-3.054108545992D+03 KE= 6.071003782719D+02 1\1\GINC-CX1-29-9-3\FTS\RB3LYP\6-31G(d)\C10H10O3\SCAN-USER-1\29-Oct-20 13\0\\# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity\ \Opt + Freq endo Diels-Alder\\0,1\C,-2.228606925,-1.8086219817,-0.7835 715597\C,-2.2812608426,-2.6836667759,0.2967423135\C,-0.2540647452,-0.8 56161377,0.197051558\C,-1.1871751727,-0.8697934069,-0.8347872626\H,-2. 8246751935,-2.0023874807,-1.6712718642\H,0.6428548218,-0.2509473771,0. 0880412249\H,-2.9796760368,-3.5166839317,0.2662207857\C,-0.6993273119, -1.1615192668,1.612694742\H,0.1521922347,-1.4808047459,2.2228146343\H, -1.0416631482,-0.2154773419,2.0525281797\C,-1.8557960043,-2.2043365988 ,1.6695721466\H,-1.5920002877,-3.0538137576,2.3083823629\H,-2.73684346 74,-1.7442465087,2.1361712573\H,-0.9820907982,-0.3413199329,-1.7618859 163\C,-0.6514239949,-4.2534219181,-1.4734519111\O,0.1335025428,-3.4638 500041,-2.3223451195\C,1.0436307456,-2.7253770782,-1.5564933434\C,0.67 15428616,-2.9001659304,-0.1352481432\C,-0.3631263626,-3.8329399299,-0. 0845870514\H,1.3943444588,-2.6942137533,0.6426578541\H,-0.5993799559,- 4.4915771303,0.7402647928\O,-1.4005898799,-5.0903657028,-1.9005563393\ O,1.9282972514,-2.0895001593,-2.0636528712\\Version=ES64L-G09RevD.01\S tate=1-A\HF=-612.6833968\RMSD=9.165e-09\RMSF=7.737e-06\Dipole=-0.67748 44,0.8677077,2.1389176\Quadrupole=-0.5112718,-0.1937996,0.7050713,-3.0 699174,3.0437588,-3.1521166\PG=C01 [X(C10H10O3)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 2 hours 50 minutes 33.3 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:26:24 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------------- Opt + Freq endo Diels-Alder --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.228606925,-1.8086219817,-0.7835715597 C,0,-2.2812608426,-2.6836667759,0.2967423135 C,0,-0.2540647452,-0.856161377,0.197051558 C,0,-1.1871751727,-0.8697934069,-0.8347872626 H,0,-2.8246751935,-2.0023874807,-1.6712718642 H,0,0.6428548218,-0.2509473771,0.0880412249 H,0,-2.9796760368,-3.5166839317,0.2662207857 C,0,-0.6993273119,-1.1615192668,1.612694742 H,0,0.1521922347,-1.4808047459,2.2228146343 H,0,-1.0416631482,-0.2154773419,2.0525281797 C,0,-1.8557960043,-2.2043365988,1.6695721466 H,0,-1.5920002877,-3.0538137576,2.3083823629 H,0,-2.7368434674,-1.7442465087,2.1361712573 H,0,-0.9820907982,-0.3413199329,-1.7618859163 C,0,-0.6514239949,-4.2534219181,-1.4734519111 O,0,0.1335025428,-3.4638500041,-2.3223451195 C,0,1.0436307456,-2.7253770782,-1.5564933434 C,0,0.6715428616,-2.9001659304,-0.1352481432 C,0,-0.3631263626,-3.8329399299,-0.0845870514 H,0,1.3943444588,-2.6942137533,0.6426578541 H,0,-0.5993799559,-4.4915771303,0.7402647928 O,0,-1.4005898799,-5.0903657028,-1.9005563393 O,0,1.9282972514,-2.0895001593,-2.0636528712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4031 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,19) 2.2684 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(3,18) 2.2683 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.098 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5582 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0951 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.098 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4001 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4795 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2017 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4001 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.4795 calculate D2E/DX2 analytically ! ! R22 R(17,23) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.394 calculate D2E/DX2 analytically ! ! R24 R(18,20) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(19,21) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5088 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0939 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.7779 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 118.9667 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.6032 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 98.9822 calculate D2E/DX2 analytically ! ! A7 A(7,2,11) 116.6235 calculate D2E/DX2 analytically ! ! A8 A(7,2,19) 98.6417 calculate D2E/DX2 analytically ! ! A9 A(11,2,19) 94.31 calculate D2E/DX2 analytically ! ! A10 A(4,3,6) 118.9651 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 119.5968 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 98.9868 calculate D2E/DX2 analytically ! ! A13 A(6,3,8) 116.6286 calculate D2E/DX2 analytically ! ! A14 A(6,3,18) 98.6417 calculate D2E/DX2 analytically ! ! A15 A(8,3,18) 94.3121 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.51 calculate D2E/DX2 analytically ! ! A17 A(1,4,14) 119.7777 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 120.0933 calculate D2E/DX2 analytically ! ! A19 A(3,8,9) 110.5365 calculate D2E/DX2 analytically ! ! A20 A(3,8,10) 106.9929 calculate D2E/DX2 analytically ! ! A21 A(3,8,11) 112.7736 calculate D2E/DX2 analytically ! ! A22 A(9,8,10) 105.6914 calculate D2E/DX2 analytically ! ! A23 A(9,8,11) 111.2 calculate D2E/DX2 analytically ! ! A24 A(10,8,11) 109.3046 calculate D2E/DX2 analytically ! ! A25 A(2,11,8) 112.7721 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 110.536 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 106.9949 calculate D2E/DX2 analytically ! ! A28 A(8,11,12) 111.2005 calculate D2E/DX2 analytically ! ! A29 A(8,11,13) 109.3053 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 105.6901 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 107.4373 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 121.7883 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 130.7726 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.2835 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 107.4377 calculate D2E/DX2 analytically ! ! A36 A(16,17,23) 121.7884 calculate D2E/DX2 analytically ! ! A37 A(18,17,23) 130.7721 calculate D2E/DX2 analytically ! ! A38 A(3,18,17) 97.8683 calculate D2E/DX2 analytically ! ! A39 A(3,18,19) 107.1441 calculate D2E/DX2 analytically ! ! A40 A(3,18,20) 89.7563 calculate D2E/DX2 analytically ! ! A41 A(17,18,19) 107.4957 calculate D2E/DX2 analytically ! ! A42 A(17,18,20) 120.0201 calculate D2E/DX2 analytically ! ! A43 A(19,18,20) 126.6739 calculate D2E/DX2 analytically ! ! A44 A(2,19,15) 97.876 calculate D2E/DX2 analytically ! ! A45 A(2,19,18) 107.1412 calculate D2E/DX2 analytically ! ! A46 A(2,19,21) 89.7489 calculate D2E/DX2 analytically ! ! A47 A(15,19,18) 107.4994 calculate D2E/DX2 analytically ! ! A48 A(15,19,21) 120.0165 calculate D2E/DX2 analytically ! ! A49 A(18,19,21) 126.6755 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -169.971 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) 35.3936 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,19) -64.8198 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) -4.505 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,11) -159.1403 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,19) 100.6462 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.001 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,14) 165.5139 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.5142 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,14) 0.0008 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,8) -33.4948 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) -158.6697 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 86.7188 calculate D2E/DX2 analytically ! ! D14 D(7,2,11,8) 171.2918 calculate D2E/DX2 analytically ! ! D15 D(7,2,11,12) 46.1169 calculate D2E/DX2 analytically ! ! D16 D(7,2,11,13) -68.4946 calculate D2E/DX2 analytically ! ! D17 D(19,2,11,8) 69.3843 calculate D2E/DX2 analytically ! ! D18 D(19,2,11,12) -55.7906 calculate D2E/DX2 analytically ! ! D19 D(19,2,11,13) -170.4021 calculate D2E/DX2 analytically ! ! D20 D(1,2,19,15) -54.7844 calculate D2E/DX2 analytically ! ! D21 D(1,2,19,18) 56.3365 calculate D2E/DX2 analytically ! ! D22 D(1,2,19,21) -175.0767 calculate D2E/DX2 analytically ! ! D23 D(7,2,19,15) 66.5457 calculate D2E/DX2 analytically ! ! D24 D(7,2,19,18) 177.6665 calculate D2E/DX2 analytically ! ! D25 D(7,2,19,21) -53.7466 calculate D2E/DX2 analytically ! ! D26 D(11,2,19,15) -175.6786 calculate D2E/DX2 analytically ! ! D27 D(11,2,19,18) -64.5578 calculate D2E/DX2 analytically ! ! D28 D(11,2,19,21) 64.029 calculate D2E/DX2 analytically ! ! D29 D(6,3,4,1) 169.973 calculate D2E/DX2 analytically ! ! D30 D(6,3,4,14) 4.5051 calculate D2E/DX2 analytically ! ! D31 D(8,3,4,1) -35.3976 calculate D2E/DX2 analytically ! ! D32 D(8,3,4,14) 159.1345 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,1) 64.8193 calculate D2E/DX2 analytically ! ! D34 D(18,3,4,14) -100.6486 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,9) 158.6913 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,10) -86.6965 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,11) 33.5157 calculate D2E/DX2 analytically ! ! D38 D(6,3,8,9) -46.1027 calculate D2E/DX2 analytically ! ! D39 D(6,3,8,10) 68.5095 calculate D2E/DX2 analytically ! ! D40 D(6,3,8,11) -171.2784 calculate D2E/DX2 analytically ! ! D41 D(18,3,8,9) 55.8068 calculate D2E/DX2 analytically ! ! D42 D(18,3,8,10) 170.419 calculate D2E/DX2 analytically ! ! D43 D(18,3,8,11) -69.3688 calculate D2E/DX2 analytically ! ! D44 D(4,3,18,17) 54.7992 calculate D2E/DX2 analytically ! ! D45 D(4,3,18,19) -56.3155 calculate D2E/DX2 analytically ! ! D46 D(4,3,18,20) 175.0958 calculate D2E/DX2 analytically ! ! D47 D(6,3,18,17) -66.5304 calculate D2E/DX2 analytically ! ! D48 D(6,3,18,19) -177.6451 calculate D2E/DX2 analytically ! ! D49 D(6,3,18,20) 53.7662 calculate D2E/DX2 analytically ! ! D50 D(8,3,18,17) 175.6882 calculate D2E/DX2 analytically ! ! D51 D(8,3,18,19) 64.5735 calculate D2E/DX2 analytically ! ! D52 D(8,3,18,20) -64.0152 calculate D2E/DX2 analytically ! ! D53 D(3,8,11,2) -0.0143 calculate D2E/DX2 analytically ! ! D54 D(3,8,11,12) 124.7988 calculate D2E/DX2 analytically ! ! D55 D(3,8,11,13) -118.8915 calculate D2E/DX2 analytically ! ! D56 D(9,8,11,2) -124.8286 calculate D2E/DX2 analytically ! ! D57 D(9,8,11,12) -0.0156 calculate D2E/DX2 analytically ! ! D58 D(9,8,11,13) 116.2941 calculate D2E/DX2 analytically ! ! D59 D(10,8,11,2) 118.8608 calculate D2E/DX2 analytically ! ! D60 D(10,8,11,12) -116.3262 calculate D2E/DX2 analytically ! ! D61 D(10,8,11,13) -0.0165 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,17) 9.1564 calculate D2E/DX2 analytically ! ! D63 D(22,15,16,17) -171.2826 calculate D2E/DX2 analytically ! ! D64 D(16,15,19,2) 105.29 calculate D2E/DX2 analytically ! ! D65 D(16,15,19,18) -5.5394 calculate D2E/DX2 analytically ! ! D66 D(16,15,19,21) -160.4196 calculate D2E/DX2 analytically ! ! D67 D(22,15,19,2) -74.2172 calculate D2E/DX2 analytically ! ! D68 D(22,15,19,18) 174.9534 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,21) 20.0731 calculate D2E/DX2 analytically ! ! D70 D(15,16,17,18) -9.1578 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,23) 171.2813 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,3) -105.2856 calculate D2E/DX2 analytically ! ! D73 D(16,17,18,19) 5.543 calculate D2E/DX2 analytically ! ! D74 D(16,17,18,20) 160.4193 calculate D2E/DX2 analytically ! ! D75 D(23,17,18,3) 74.2216 calculate D2E/DX2 analytically ! ! D76 D(23,17,18,19) -174.9498 calculate D2E/DX2 analytically ! ! D77 D(23,17,18,20) -20.0735 calculate D2E/DX2 analytically ! ! D78 D(3,18,19,2) -0.0111 calculate D2E/DX2 analytically ! ! D79 D(3,18,19,15) 104.3244 calculate D2E/DX2 analytically ! ! D80 D(3,18,19,21) -102.9535 calculate D2E/DX2 analytically ! ! D81 D(17,18,19,2) -104.3378 calculate D2E/DX2 analytically ! ! D82 D(17,18,19,15) -0.0022 calculate D2E/DX2 analytically ! ! D83 D(17,18,19,21) 152.7199 calculate D2E/DX2 analytically ! ! D84 D(20,18,19,2) 102.9428 calculate D2E/DX2 analytically ! ! D85 D(20,18,19,15) -152.7216 calculate D2E/DX2 analytically ! ! D86 D(20,18,19,21) 0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228607 -1.808622 -0.783572 2 6 0 -2.281261 -2.683667 0.296742 3 6 0 -0.254065 -0.856161 0.197052 4 6 0 -1.187175 -0.869793 -0.834787 5 1 0 -2.824675 -2.002387 -1.671272 6 1 0 0.642855 -0.250947 0.088041 7 1 0 -2.979676 -3.516684 0.266221 8 6 0 -0.699327 -1.161519 1.612695 9 1 0 0.152192 -1.480805 2.222815 10 1 0 -1.041663 -0.215477 2.052528 11 6 0 -1.855796 -2.204337 1.669572 12 1 0 -1.592000 -3.053814 2.308382 13 1 0 -2.736843 -1.744247 2.136171 14 1 0 -0.982091 -0.341320 -1.761886 15 6 0 -0.651424 -4.253422 -1.473452 16 8 0 0.133503 -3.463850 -2.322345 17 6 0 1.043631 -2.725377 -1.556493 18 6 0 0.671543 -2.900166 -0.135248 19 6 0 -0.363126 -3.832940 -0.084587 20 1 0 1.394344 -2.694214 0.642658 21 1 0 -0.599380 -4.491577 0.740265 22 8 0 -1.400590 -5.090366 -1.900556 23 8 0 1.928297 -2.089500 -2.063653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391242 0.000000 3 C 2.401587 2.731161 0.000000 4 C 1.403069 2.401566 1.391248 0.000000 5 H 1.086671 2.152329 3.378240 2.159602 0.000000 6 H 3.381028 3.809479 1.087489 2.140933 4.264562 7 H 2.140945 1.087489 3.809478 3.381022 2.463939 8 C 2.915395 2.559527 1.515107 2.512622 4.001075 9 H 3.848899 3.328412 2.158458 3.393548 4.929270 10 H 3.462717 3.272819 2.115084 2.964101 4.498763 11 C 2.512666 1.515071 2.559577 2.915455 3.484358 12 H 3.393516 2.158422 3.328283 3.848811 4.296817 13 H 2.964346 2.115080 3.273083 3.463053 3.817195 14 H 2.159601 3.378222 2.152329 1.086672 2.482433 15 C 2.990065 2.872993 3.806554 3.484805 3.135173 16 O 3.269123 3.646832 3.646589 3.268967 3.363121 17 C 3.485023 3.806721 2.872786 2.990074 3.936963 18 C 3.165859 2.992079 2.268287 2.840176 3.922871 19 C 2.840151 2.268365 2.992060 3.165769 3.453652 20 H 3.993016 3.691862 2.508835 3.489355 4.861381 21 H 3.489227 2.508780 3.691960 3.992945 4.118679 22 O 3.564142 3.375782 4.862403 4.358284 3.408255 23 O 4.358595 4.862600 3.375591 3.564262 4.769937 6 7 8 9 10 6 H 0.000000 7 H 4.880524 0.000000 8 C 2.226019 3.543978 0.000000 9 H 2.512082 4.216831 1.095114 0.000000 10 H 2.588063 4.224305 1.098018 1.747954 0.000000 11 C 3.544041 2.225928 1.558244 2.204902 2.182895 12 H 4.216699 2.512034 2.204909 2.350295 2.902497 13 H 4.224587 2.587898 2.182904 2.902316 2.284243 14 H 2.463909 4.264563 3.484319 4.296843 3.816954 15 C 4.487006 2.998333 4.368805 4.689946 5.374925 16 O 4.048721 4.049117 4.634530 4.958961 5.574267 17 C 2.997986 4.487254 3.940470 4.077596 4.865499 18 C 2.658767 3.724603 2.820901 2.800852 3.863805 19 C 3.724576 2.658837 3.182811 3.334996 4.256020 20 H 2.615700 4.466567 2.770124 2.347807 3.750467 21 H 4.466708 2.615520 3.443894 3.439123 4.494739 22 O 5.616953 3.108844 5.317004 5.695810 6.286513 23 O 3.108444 5.617238 4.613143 4.679622 5.410691 11 12 13 14 15 11 C 0.000000 12 H 1.095116 0.000000 13 H 1.098017 1.747938 0.000000 14 H 4.001137 4.929168 4.499134 0.000000 15 C 3.940541 4.077501 4.865626 3.936633 0.000000 16 O 4.634554 4.958742 5.574432 3.362864 1.400055 17 C 4.368713 4.689529 5.374977 3.135197 2.283643 18 C 3.182608 3.334451 4.255889 3.453715 2.317829 19 C 2.820902 2.800620 3.863799 3.922736 1.479482 20 H 3.443537 3.438343 4.494411 4.118906 3.330799 21 H 2.770138 2.347648 3.750351 4.861261 2.227099 22 O 4.613263 4.679674 5.410846 4.769466 1.201725 23 O 5.316909 5.695357 6.286594 3.408454 3.418458 16 17 18 19 20 16 O 0.000000 17 C 1.400073 0.000000 18 C 2.321771 1.479506 0.000000 19 C 2.321730 2.317794 1.393978 0.000000 20 H 3.312598 2.227159 1.081664 2.216819 0.000000 21 H 3.312540 3.330772 2.216835 1.081665 2.686071 22 O 2.275280 3.418445 3.493855 2.440327 4.474499 23 O 2.275313 1.201743 2.440360 3.493838 2.823987 21 22 23 21 H 0.000000 22 O 2.823902 0.000000 23 O 4.474492 4.484784 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 0.934005 -0.701698 1.460906 2 6 0 1.310949 -1.365583 0.297840 3 6 0 1.310683 1.365577 0.298105 4 6 0 0.933858 0.701371 1.461034 5 1 0 0.428094 -1.241507 2.256843 6 1 0 1.157780 2.440251 0.232317 7 1 0 1.158258 -2.440272 0.231795 8 6 0 2.397428 0.779276 -0.579839 9 1 0 2.324143 1.175492 -1.598130 10 1 0 3.356921 1.142206 -0.188306 11 6 0 2.397447 -0.778967 -0.580138 12 1 0 2.323895 -1.174803 -1.598559 13 1 0 3.357057 -1.142037 -0.189023 14 1 0 0.427845 1.240926 2.257079 15 6 0 -1.508537 -1.141826 -0.206657 16 8 0 -2.069615 -0.000015 0.377819 17 6 0 -1.508544 1.141818 -0.206666 18 6 0 -0.381769 0.696995 -1.056048 19 6 0 -0.381811 -0.696983 -1.056051 20 1 0 -0.005393 1.343019 -1.837707 21 1 0 -0.005474 -1.343052 -1.837693 22 8 0 -1.936759 -2.242391 0.015884 23 8 0 -1.936800 2.242393 0.015857 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240449 0.8477507 0.6467123 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3687783309 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= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=274795118. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.683396758 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=274641690. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 61 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.53D-12 3.51D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 6.73D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32359 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12093 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81556 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62295 -0.61479 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29678 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24230 Alpha virt. eigenvalues -- -0.06773 -0.05260 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14170 0.15264 0.16665 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21243 0.22065 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27658 0.30572 0.32446 0.38985 Alpha virt. eigenvalues -- 0.39924 0.42226 0.44300 0.45562 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49904 0.52377 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55883 0.56251 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64374 0.65598 0.67824 Alpha virt. eigenvalues -- 0.70068 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77519 0.78678 0.81831 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89303 0.90772 0.92057 Alpha virt. eigenvalues -- 0.94367 0.94389 0.97258 0.99762 1.03104 Alpha virt. eigenvalues -- 1.04347 1.04432 1.07565 1.07802 1.08166 Alpha virt. eigenvalues -- 1.14949 1.15944 1.18249 1.19679 1.23765 Alpha virt. eigenvalues -- 1.24278 1.31786 1.35074 1.35628 1.37408 Alpha virt. eigenvalues -- 1.38493 1.40377 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51624 1.52385 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69144 1.71424 1.72023 1.73009 1.76305 Alpha virt. eigenvalues -- 1.77755 1.77918 1.79645 1.80456 1.82031 Alpha virt. eigenvalues -- 1.82443 1.84876 1.85992 1.86526 1.89842 Alpha virt. eigenvalues -- 1.92882 1.95318 1.96028 1.98630 2.01077 Alpha virt. eigenvalues -- 2.04058 2.05344 2.07178 2.08686 2.08814 Alpha virt. eigenvalues -- 2.13517 2.14458 2.22479 2.22562 2.25999 Alpha virt. eigenvalues -- 2.26700 2.29473 2.29540 2.31463 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38759 2.41449 2.42271 2.46730 Alpha virt. eigenvalues -- 2.52133 2.57992 2.58155 2.62351 2.64349 Alpha virt. eigenvalues -- 2.65795 2.67078 2.67364 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72640 2.81355 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99340 3.03257 3.08485 3.14575 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09582 4.10946 4.17761 4.30263 Alpha virt. eigenvalues -- 4.34171 4.40754 4.41730 4.50917 4.54859 Alpha virt. eigenvalues -- 4.55468 4.74083 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895957 0.546459 -0.042803 0.512294 0.372198 0.006671 2 C 0.546459 4.989194 -0.021651 -0.042799 -0.047016 0.000227 3 C -0.042803 -0.021651 4.989242 0.546439 0.005500 0.364726 4 C 0.512294 -0.042799 0.546439 4.896008 -0.045389 -0.038226 5 H 0.372198 -0.047016 0.005500 -0.045389 0.557648 -0.000121 6 H 0.006671 0.000227 0.364726 -0.038226 -0.000121 0.559458 7 H -0.038225 0.364727 0.000227 0.006671 -0.006575 -0.000004 8 C -0.028366 -0.031955 0.372814 -0.031226 -0.000087 -0.045632 9 H 0.000743 0.001401 -0.033833 0.003595 0.000012 -0.001301 10 H 0.001669 0.001680 -0.035601 -0.005808 -0.000002 -0.000718 11 C -0.031223 0.372816 -0.031949 -0.028369 0.005056 0.004710 12 H 0.003594 -0.033836 0.001399 0.000743 -0.000151 -0.000143 13 H -0.005804 -0.035597 0.001683 0.001667 -0.000088 -0.000094 14 H -0.045387 0.005500 -0.047017 0.372195 -0.006170 -0.006575 15 C -0.002569 -0.005501 0.000234 -0.000914 0.001552 -0.000021 16 O 0.003589 -0.002027 -0.002029 0.003595 -0.000306 0.000070 17 C -0.000912 0.000234 -0.005497 -0.002571 -0.000066 -0.000207 18 C -0.030021 -0.018696 0.100677 -0.003745 -0.000076 -0.013646 19 C -0.003736 0.100674 -0.018696 -0.030026 0.000664 0.001416 20 H 0.000618 0.000943 -0.009887 0.000292 0.000007 -0.000242 21 H 0.000292 -0.009885 0.000943 0.000618 -0.000073 -0.000042 22 O -0.002276 -0.002596 0.000023 0.000144 0.000300 0.000000 23 O 0.000144 0.000023 -0.002598 -0.002276 0.000002 0.002780 7 8 9 10 11 12 1 C -0.038225 -0.028366 0.000743 0.001669 -0.031223 0.003594 2 C 0.364727 -0.031955 0.001401 0.001680 0.372816 -0.033836 3 C 0.000227 0.372814 -0.033833 -0.035601 -0.031949 0.001399 4 C 0.006671 -0.031226 0.003595 -0.005808 -0.028369 0.000743 5 H -0.006575 -0.000087 0.000012 -0.000002 0.005056 -0.000151 6 H -0.000004 -0.045632 -0.001301 -0.000718 0.004710 -0.000143 7 H 0.559474 0.004711 -0.000143 -0.000094 -0.045643 -0.001300 8 C 0.004711 5.061501 0.364449 0.375138 0.327558 -0.029468 9 H -0.000143 0.364449 0.587026 -0.037922 -0.029469 -0.009550 10 H -0.000094 0.375138 -0.037922 0.570710 -0.032127 0.004234 11 C -0.045643 0.327558 -0.029469 -0.032127 5.061510 0.364446 12 H -0.001300 -0.029468 -0.009550 0.004234 0.364446 0.587033 13 H -0.000719 -0.032125 0.004232 -0.011442 0.375138 -0.037926 14 H -0.000121 0.005056 -0.000151 -0.000088 -0.000086 0.000012 15 C -0.000207 0.000133 -0.000019 0.000002 0.000742 0.000256 16 O 0.000070 -0.000007 0.000000 0.000000 -0.000007 0.000000 17 C -0.000021 0.000742 0.000255 -0.000028 0.000133 -0.000019 18 C 0.001416 -0.012749 -0.005205 0.002101 -0.010361 0.001200 19 C -0.013640 -0.010360 0.001199 0.000187 -0.012749 -0.005208 20 H -0.000042 -0.003139 0.004557 0.000061 -0.000388 -0.000243 21 H -0.000242 -0.000388 -0.000242 0.000014 -0.003141 0.004558 22 O 0.002776 0.000000 0.000000 0.000000 0.000089 0.000004 23 O 0.000000 0.000089 0.000004 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 C -0.005804 -0.045387 -0.002569 0.003589 -0.000912 -0.030021 2 C -0.035597 0.005500 -0.005501 -0.002027 0.000234 -0.018696 3 C 0.001683 -0.047017 0.000234 -0.002029 -0.005497 0.100677 4 C 0.001667 0.372195 -0.000914 0.003595 -0.002571 -0.003745 5 H -0.000088 -0.006170 0.001552 -0.000306 -0.000066 -0.000076 6 H -0.000094 -0.006575 -0.000021 0.000070 -0.000207 -0.013646 7 H -0.000719 -0.000121 -0.000207 0.000070 -0.000021 0.001416 8 C -0.032125 0.005056 0.000133 -0.000007 0.000742 -0.012749 9 H 0.004232 -0.000151 -0.000019 0.000000 0.000255 -0.005205 10 H -0.011442 -0.000088 0.000002 0.000000 -0.000028 0.002101 11 C 0.375138 -0.000086 0.000742 -0.000007 0.000133 -0.010361 12 H -0.037926 0.000012 0.000256 0.000000 -0.000019 0.001200 13 H 0.570704 -0.000002 -0.000028 0.000000 0.000002 0.000187 14 H -0.000002 0.557653 -0.000066 -0.000306 0.001552 0.000664 15 C -0.000028 -0.000066 4.305744 0.215539 -0.025543 -0.030438 16 O 0.000000 -0.000306 0.215539 8.360719 0.215533 -0.099411 17 C 0.000002 0.001552 -0.025543 0.215533 4.305787 0.325390 18 C 0.000187 0.000664 -0.030438 -0.099411 0.325390 5.397100 19 C 0.002101 -0.000076 0.325407 -0.099418 -0.030438 0.368481 20 H 0.000014 -0.000073 0.003712 0.002655 -0.026620 0.356130 21 H 0.000061 0.000007 -0.026621 0.002655 0.003712 -0.030381 22 O -0.000001 0.000002 0.610145 -0.065069 0.000059 0.003664 23 O 0.000000 0.000299 0.000059 -0.065063 0.610121 -0.074186 19 20 21 22 23 1 C -0.003736 0.000618 0.000292 -0.002276 0.000144 2 C 0.100674 0.000943 -0.009885 -0.002596 0.000023 3 C -0.018696 -0.009887 0.000943 0.000023 -0.002598 4 C -0.030026 0.000292 0.000618 0.000144 -0.002276 5 H 0.000664 0.000007 -0.000073 0.000300 0.000002 6 H 0.001416 -0.000242 -0.000042 0.000000 0.002780 7 H -0.013640 -0.000042 -0.000242 0.002776 0.000000 8 C -0.010360 -0.003139 -0.000388 0.000000 0.000089 9 H 0.001199 0.004557 -0.000242 0.000000 0.000004 10 H 0.000187 0.000061 0.000014 0.000000 -0.000001 11 C -0.012749 -0.000388 -0.003141 0.000089 0.000000 12 H -0.005208 -0.000243 0.004558 0.000004 0.000000 13 H 0.002101 0.000014 0.000061 -0.000001 0.000000 14 H -0.000076 -0.000073 0.000007 0.000002 0.000299 15 C 0.325407 0.003712 -0.026621 0.610145 0.000059 16 O -0.099418 0.002655 0.002655 -0.065069 -0.065063 17 C -0.030438 -0.026620 0.003712 0.000059 0.610121 18 C 0.368481 0.356130 -0.030381 0.003664 -0.074186 19 C 5.397110 -0.030381 0.356122 -0.074189 0.003664 20 H -0.030381 0.527677 -0.002602 -0.000034 0.000418 21 H 0.356122 -0.002602 0.527683 0.000418 -0.000034 22 O -0.074189 -0.000034 0.000418 7.984598 -0.000027 23 O 0.003664 0.000418 -0.000034 -0.000027 7.984625 Mulliken charges: 1 1 C -0.112907 2 C -0.132323 3 C -0.132345 4 C -0.112912 5 H 0.163181 6 H 0.166913 7 H 0.166903 8 C -0.286689 9 H 0.150363 10 H 0.168037 11 C -0.286685 12 H 0.150365 13 H 0.168039 14 H 0.163178 15 C 0.628401 16 O -0.470784 17 C 0.628401 18 C -0.228095 19 C -0.228107 20 H 0.176568 21 H 0.176568 22 O -0.458029 23 O -0.458040 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050274 2 C 0.034580 3 C 0.034568 4 C 0.050265 8 C 0.031711 11 C 0.031718 15 C 0.628401 16 O -0.470784 17 C 0.628401 18 C -0.051527 19 C -0.051539 22 O -0.458029 23 O -0.458040 APT charges: 1 1 C -0.096321 2 C 0.114614 3 C 0.114566 4 C -0.096311 5 H 0.048043 6 H 0.003861 7 H 0.003842 8 C 0.074782 9 H -0.020092 10 H -0.024415 11 C 0.074749 12 H -0.020084 13 H -0.024403 14 H 0.048037 15 C 1.079635 16 O -0.752024 17 C 1.079647 18 C -0.140891 19 C -0.140912 20 H 0.043502 21 H 0.043498 22 O -0.706663 23 O -0.706660 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.048278 2 C 0.118456 3 C 0.118428 4 C -0.048275 8 C 0.030276 11 C 0.030263 15 C 1.079635 16 O -0.752024 17 C 1.079647 18 C -0.097389 19 C -0.097414 22 O -0.706663 23 O -0.706660 Electronic spatial extent (au): = 1919.9098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9143 Y= -0.0001 Z= -1.5515 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1742 YY= -82.0838 ZZ= -69.1615 XY= -0.0002 XZ= 0.6968 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7011 YY= -4.6106 ZZ= 8.3117 XY= -0.0002 XZ= 0.6968 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.7883 YYY= -0.0009 ZZZ= 1.7515 XYY= 27.6199 XXY= -0.0018 XXZ= -9.5768 XZZ= -7.9234 YZZ= -0.0004 YYZ= -1.0030 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7257 YYYY= -846.9520 ZZZZ= -371.7345 XXXY= -0.0009 XXXZ= 3.5585 YYYX= -0.0021 YYYZ= 0.0013 ZZZX= -14.3664 ZZZY= -0.0028 XXYY= -393.4701 XXZZ= -282.7896 YYZZ= -183.2106 XXYZ= 0.0026 YYXZ= -1.2264 ZZXY= 0.0004 N-N= 8.133687783309D+02 E-N=-3.054108549470D+03 KE= 6.071003782774D+02 Exact polarizability: 116.716 -0.002 120.937 1.897 0.001 93.071 Approx polarizability: 182.089 -0.005 232.694 16.761 0.002 170.735 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -447.0370 -14.2013 -0.0007 0.0003 0.0004 4.6897 Low frequencies --- 11.2730 59.6773 118.3724 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2464914 23.7284728 7.2764436 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -447.0364 59.6637 118.3507 Red. masses -- 7.5736 4.5308 6.0172 Frc consts -- 0.8917 0.0095 0.0497 IR Inten -- 1.4397 1.2845 0.2316 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 -0.04 0.16 0.07 0.10 0.04 0.04 2 6 0.28 -0.09 0.24 -0.05 0.02 0.15 0.18 0.02 0.08 3 6 0.28 0.09 0.24 0.05 0.03 -0.15 -0.18 0.02 -0.08 4 6 0.01 0.06 -0.02 0.04 0.16 -0.07 -0.10 0.04 -0.04 5 1 -0.23 0.01 -0.12 -0.09 0.27 0.11 0.19 0.01 0.08 6 1 0.16 0.07 0.14 0.12 0.03 -0.23 -0.32 0.00 -0.14 7 1 0.16 -0.07 0.14 -0.12 0.03 0.23 0.32 0.00 0.14 8 6 0.01 0.00 0.01 -0.01 -0.11 -0.12 -0.04 0.12 0.03 9 1 -0.13 0.01 0.02 -0.08 -0.27 -0.18 0.07 0.15 0.03 10 1 0.10 -0.02 -0.17 0.02 -0.04 -0.25 -0.11 0.16 0.17 11 6 0.01 0.00 0.01 0.01 -0.11 0.12 0.04 0.12 -0.03 12 1 -0.13 -0.01 0.02 0.08 -0.27 0.18 -0.07 0.15 -0.03 13 1 0.10 0.02 -0.17 -0.02 -0.04 0.25 0.11 0.16 -0.17 14 1 -0.23 -0.01 -0.12 0.09 0.27 -0.11 -0.19 0.01 -0.08 15 6 -0.04 0.01 -0.02 0.01 -0.03 -0.10 -0.10 -0.05 -0.02 16 8 -0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 17 6 -0.04 -0.01 -0.02 -0.01 -0.03 0.10 0.10 -0.05 0.02 18 6 -0.27 -0.08 -0.25 -0.01 0.05 0.04 0.04 -0.15 -0.02 19 6 -0.27 0.08 -0.25 0.01 0.05 -0.04 -0.04 -0.15 0.02 20 1 0.13 0.07 0.08 -0.08 0.10 0.04 0.03 -0.20 -0.07 21 1 0.13 -0.07 0.08 0.08 0.10 -0.04 -0.03 -0.20 0.07 22 8 0.01 0.00 0.01 0.00 -0.04 -0.20 -0.28 0.00 -0.10 23 8 0.01 0.00 0.01 0.00 -0.04 0.20 0.28 0.00 0.10 4 5 6 A A A Frequencies -- 126.1339 164.5576 175.5103 Red. masses -- 6.9822 4.9130 15.1597 Frc consts -- 0.0654 0.0784 0.2751 IR Inten -- 4.0319 0.0021 2.3959 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.00 0.09 0.07 -0.11 0.04 -0.05 0.00 -0.01 2 6 0.14 0.00 0.05 0.23 -0.13 0.12 -0.01 0.00 0.00 3 6 0.14 0.00 0.06 -0.23 -0.13 -0.12 -0.01 0.00 0.00 4 6 0.26 0.00 0.09 -0.07 -0.11 -0.04 -0.05 0.00 -0.01 5 1 0.36 0.00 0.15 0.11 -0.13 0.05 -0.07 0.00 -0.02 6 1 0.15 0.01 0.08 -0.25 -0.14 -0.09 0.01 0.01 0.01 7 1 0.15 -0.01 0.08 0.25 -0.14 0.09 0.01 -0.01 0.01 8 6 0.04 0.00 -0.06 -0.14 -0.05 -0.08 0.00 0.00 0.02 9 1 -0.06 0.00 -0.06 -0.23 -0.18 -0.13 0.02 0.00 0.02 10 1 0.09 0.00 -0.17 -0.19 0.16 -0.15 -0.01 0.00 0.04 11 6 0.04 0.00 -0.06 0.14 -0.05 0.08 0.00 0.00 0.02 12 1 -0.06 0.00 -0.06 0.23 -0.18 0.13 0.02 0.00 0.02 13 1 0.09 0.00 -0.17 0.19 0.16 0.15 -0.01 0.00 0.04 14 1 0.36 0.00 0.16 -0.11 -0.13 -0.05 -0.07 0.00 -0.02 15 6 -0.11 0.01 -0.01 0.04 0.07 -0.02 0.08 0.02 0.06 16 8 -0.20 0.00 -0.08 0.00 0.07 0.00 0.53 0.00 0.55 17 6 -0.12 -0.01 -0.01 -0.04 0.07 0.02 0.08 -0.02 0.06 18 6 0.03 0.00 0.17 0.05 0.10 0.08 0.00 0.00 -0.03 19 6 0.03 0.00 0.17 -0.05 0.10 -0.08 0.00 0.00 -0.03 20 1 0.06 -0.01 0.17 -0.02 0.13 0.06 -0.09 -0.02 -0.09 21 1 0.06 0.01 0.17 0.02 0.13 -0.06 -0.09 0.02 -0.09 22 8 -0.21 0.01 -0.15 0.08 0.07 0.03 -0.26 0.08 -0.31 23 8 -0.21 -0.01 -0.15 -0.08 0.07 -0.03 -0.26 -0.08 -0.31 7 8 9 A A A Frequencies -- 208.6194 242.3420 365.1870 Red. masses -- 1.9732 3.9024 3.2798 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0720 2.7889 0.1419 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 2 6 0.05 -0.02 0.07 0.08 0.01 -0.10 -0.10 0.02 -0.05 3 6 -0.05 -0.02 -0.07 0.08 -0.01 -0.10 -0.10 -0.02 -0.05 4 6 -0.05 0.04 -0.04 -0.07 0.00 -0.15 0.17 0.00 0.06 5 1 0.11 0.05 0.08 -0.20 0.00 -0.23 0.36 0.01 0.19 6 1 -0.03 -0.02 -0.13 0.10 0.00 -0.12 -0.17 -0.03 -0.08 7 1 0.03 -0.02 0.13 0.10 0.00 -0.12 -0.17 0.03 -0.08 8 6 0.09 -0.05 0.11 0.23 0.00 0.08 0.03 0.00 0.11 9 1 0.40 0.09 0.14 0.40 0.00 0.06 0.23 0.00 0.09 10 1 0.03 -0.22 0.42 0.15 0.02 0.25 -0.04 -0.01 0.31 11 6 -0.09 -0.05 -0.11 0.23 0.00 0.08 0.03 0.00 0.11 12 1 -0.40 0.09 -0.14 0.40 0.00 0.06 0.23 0.00 0.09 13 1 -0.03 -0.22 -0.42 0.15 -0.02 0.25 -0.04 0.01 0.31 14 1 -0.11 0.05 -0.08 -0.20 0.00 -0.23 0.36 -0.01 0.19 15 6 0.02 0.01 -0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 16 8 0.00 0.00 0.00 -0.07 0.00 0.02 0.05 0.00 -0.02 17 6 -0.02 0.01 0.02 -0.06 0.00 0.04 -0.03 0.00 -0.05 18 6 0.02 0.03 0.03 -0.03 0.01 0.04 -0.09 0.01 -0.15 19 6 -0.02 0.03 -0.03 -0.03 -0.01 0.04 -0.09 -0.01 -0.15 20 1 -0.01 0.04 0.02 -0.07 -0.01 0.00 -0.11 0.00 -0.18 21 1 0.01 0.04 -0.02 -0.07 0.01 0.00 -0.11 0.00 -0.18 22 8 0.05 0.00 0.00 -0.10 0.02 0.06 -0.04 0.02 0.06 23 8 -0.05 0.00 0.00 -0.10 -0.02 0.06 -0.04 -0.02 0.06 10 11 12 A A A Frequencies -- 409.0510 414.8606 537.5398 Red. masses -- 9.1846 6.2824 4.5708 Frc consts -- 0.9054 0.6371 0.7782 IR Inten -- 7.9867 1.0993 0.4756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.11 0.02 -0.03 -0.06 0.16 -0.20 2 6 0.05 0.00 0.06 -0.02 0.02 0.03 0.13 0.03 -0.09 3 6 0.05 0.00 0.06 0.02 0.02 -0.03 -0.13 0.03 0.09 4 6 -0.06 0.00 0.02 0.11 0.02 0.03 0.06 0.16 0.20 5 1 -0.10 -0.02 -0.01 -0.23 0.07 -0.07 -0.23 0.06 -0.38 6 1 0.12 0.02 0.11 0.04 0.03 0.04 0.06 0.05 -0.08 7 1 0.12 -0.02 0.11 -0.04 0.03 -0.04 -0.06 0.05 0.08 8 6 -0.05 0.00 -0.07 0.04 0.08 -0.02 -0.15 -0.16 0.11 9 1 -0.20 0.00 -0.05 0.02 0.06 -0.03 -0.11 -0.10 0.13 10 1 0.02 0.00 -0.23 0.04 0.07 -0.03 -0.21 -0.10 0.18 11 6 -0.05 0.00 -0.07 -0.04 0.08 0.02 0.15 -0.16 -0.11 12 1 -0.20 0.00 -0.05 -0.02 0.06 0.03 0.11 -0.10 -0.13 13 1 0.02 0.00 -0.23 -0.04 0.07 0.03 0.21 -0.10 -0.18 14 1 -0.10 0.02 -0.01 0.23 0.07 0.07 0.23 0.06 0.38 15 6 0.08 0.02 -0.09 -0.12 -0.07 -0.13 0.01 -0.02 0.00 16 8 0.20 0.00 -0.24 0.00 -0.06 0.00 0.00 -0.03 0.00 17 6 0.08 -0.02 -0.09 0.12 -0.07 0.13 -0.01 -0.02 0.00 18 6 0.18 0.02 -0.07 0.25 0.03 0.29 -0.02 0.02 0.01 19 6 0.18 -0.02 -0.07 -0.25 0.03 -0.29 0.02 0.02 -0.01 20 1 0.26 -0.01 -0.06 0.20 0.14 0.36 -0.04 0.04 0.02 21 1 0.26 0.01 -0.06 -0.20 0.14 -0.36 0.04 0.04 -0.02 22 8 -0.25 0.22 0.24 -0.03 -0.06 0.14 -0.03 0.00 0.02 23 8 -0.25 -0.22 0.24 0.03 -0.06 -0.14 0.03 0.00 -0.02 13 14 15 A A A Frequencies -- 552.2455 593.1847 600.6121 Red. masses -- 3.0960 6.0101 4.7773 Frc consts -- 0.5563 1.2460 1.0154 IR Inten -- 0.4126 0.1650 5.9043 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.04 0.03 -0.10 0.03 0.21 0.08 0.05 -0.03 2 6 -0.07 0.05 -0.10 0.02 0.31 0.01 -0.01 0.02 -0.06 3 6 0.07 0.05 0.10 0.02 -0.31 0.01 0.01 0.02 0.06 4 6 -0.23 0.04 -0.03 -0.10 -0.03 0.21 -0.08 0.05 0.03 5 1 0.48 -0.04 0.13 -0.06 -0.21 0.07 0.17 -0.01 -0.01 6 1 0.05 0.04 -0.02 0.12 -0.30 0.01 0.00 0.01 -0.04 7 1 -0.05 0.04 0.02 0.12 0.30 0.01 0.00 0.01 0.04 8 6 -0.02 -0.08 0.02 0.16 -0.06 -0.13 -0.03 -0.04 0.01 9 1 -0.21 -0.09 0.03 -0.08 0.04 -0.07 -0.15 -0.05 0.02 10 1 0.06 -0.06 -0.19 0.13 0.11 -0.21 0.01 0.00 -0.12 11 6 0.02 -0.08 -0.02 0.16 0.06 -0.13 0.03 -0.04 -0.01 12 1 0.21 -0.09 -0.03 -0.08 -0.04 -0.07 0.15 -0.05 -0.02 13 1 -0.06 -0.06 0.19 0.13 -0.11 -0.21 -0.01 0.00 0.12 14 1 -0.48 -0.04 -0.13 -0.06 0.21 0.07 -0.17 -0.01 0.01 15 6 -0.01 -0.03 -0.05 -0.05 -0.08 -0.05 -0.15 0.11 0.08 16 8 0.00 -0.04 0.00 0.05 0.00 0.01 0.00 0.13 0.00 17 6 0.01 -0.03 0.05 -0.05 0.08 -0.05 0.15 0.11 -0.08 18 6 -0.02 0.04 0.06 -0.05 0.03 -0.05 0.20 -0.12 -0.02 19 6 0.02 0.04 -0.06 -0.05 -0.03 -0.05 -0.20 -0.12 0.02 20 1 0.00 0.15 0.16 -0.11 -0.04 -0.14 0.40 -0.33 -0.10 21 1 0.00 0.15 -0.16 -0.11 0.04 -0.14 -0.40 -0.33 0.10 22 8 -0.04 0.00 0.05 -0.01 -0.10 0.02 0.15 -0.06 -0.10 23 8 0.04 0.00 -0.05 -0.01 0.10 0.02 -0.15 -0.06 0.10 16 17 18 A A A Frequencies -- 625.1961 717.7764 730.7870 Red. masses -- 9.3278 8.0402 4.1074 Frc consts -- 2.1481 2.4406 1.2924 IR Inten -- 3.6287 22.5070 17.4038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.02 -0.03 0.02 -0.03 0.00 0.00 2 6 -0.02 0.14 -0.01 0.02 0.00 0.02 0.00 0.00 0.00 3 6 -0.02 -0.14 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 4 6 -0.02 0.00 0.08 -0.02 -0.03 -0.02 -0.03 0.00 0.00 5 1 -0.06 -0.09 0.00 0.03 -0.03 0.03 0.19 -0.04 0.11 6 1 -0.11 -0.16 -0.09 0.12 0.03 0.11 0.15 0.03 0.09 7 1 -0.11 0.16 -0.09 -0.12 0.03 -0.11 0.15 -0.03 0.09 8 6 0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.03 -0.02 0.04 -0.02 -0.03 0.01 0.01 0.01 10 1 0.02 0.04 -0.02 -0.02 0.00 0.02 -0.01 -0.02 0.03 11 6 0.05 0.02 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 12 1 0.00 -0.03 -0.02 -0.04 -0.02 0.03 0.01 -0.01 0.01 13 1 0.02 -0.04 -0.02 0.02 0.00 -0.02 -0.01 0.02 0.03 14 1 -0.06 0.09 0.00 -0.03 -0.03 -0.03 0.19 0.04 0.11 15 6 0.04 0.33 0.08 -0.12 -0.04 0.27 0.21 -0.06 0.23 16 8 -0.22 0.00 0.09 0.00 -0.10 0.00 -0.06 0.00 -0.15 17 6 0.04 -0.33 0.08 0.12 -0.04 -0.27 0.21 0.06 0.23 18 6 -0.01 -0.05 -0.07 0.14 0.35 -0.14 -0.04 0.01 -0.06 19 6 -0.01 0.05 -0.07 -0.14 0.35 0.14 -0.04 -0.01 -0.06 20 1 -0.26 0.22 0.04 -0.01 0.29 -0.28 -0.44 -0.04 -0.30 21 1 -0.26 -0.22 0.04 0.01 0.29 0.28 -0.44 0.04 -0.30 22 8 0.10 0.35 -0.07 -0.10 -0.18 0.00 -0.07 -0.02 -0.05 23 8 0.10 -0.35 -0.07 0.10 -0.18 0.00 -0.07 0.02 -0.05 19 20 21 A A A Frequencies -- 746.9491 759.7844 814.3253 Red. masses -- 1.2785 8.4082 1.2311 Frc consts -- 0.4203 2.8598 0.4810 IR Inten -- 15.5452 1.8923 30.7485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.02 0.01 0.02 -0.02 0.02 0.00 0.01 2 6 0.01 -0.03 0.00 -0.02 0.00 -0.02 -0.01 -0.05 0.01 3 6 0.01 0.03 0.00 0.02 0.00 0.02 -0.01 0.05 0.01 4 6 -0.06 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 0.01 5 1 0.41 -0.06 0.23 0.07 0.00 0.01 -0.13 0.08 -0.03 6 1 0.40 0.11 0.25 0.00 0.00 -0.01 -0.10 0.04 -0.02 7 1 0.40 -0.11 0.25 0.00 0.00 0.01 -0.10 -0.04 -0.02 8 6 0.01 -0.02 0.00 0.04 0.00 0.00 0.05 0.03 0.04 9 1 0.03 -0.01 0.00 -0.06 -0.01 0.00 -0.27 -0.20 -0.02 10 1 -0.01 -0.01 0.02 0.08 -0.01 -0.10 0.11 0.21 -0.29 11 6 0.01 0.02 0.00 -0.04 0.00 0.00 0.05 -0.03 0.04 12 1 0.03 0.01 0.00 0.06 -0.01 0.00 -0.27 0.20 -0.02 13 1 -0.01 0.01 0.02 -0.08 -0.01 0.10 0.11 -0.21 -0.29 14 1 0.41 0.06 0.23 -0.07 0.00 -0.01 -0.13 -0.08 -0.03 15 6 -0.04 0.02 -0.04 0.38 -0.05 0.32 -0.02 0.01 -0.02 16 8 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.01 17 6 -0.04 -0.02 -0.04 -0.38 -0.05 -0.32 -0.02 -0.01 -0.02 18 6 0.01 0.02 0.00 0.13 -0.05 0.21 0.02 0.02 0.01 19 6 0.01 -0.02 0.00 -0.13 -0.05 -0.21 0.02 -0.02 0.01 20 1 -0.14 -0.01 -0.11 0.28 -0.11 0.23 -0.34 -0.10 -0.28 21 1 -0.14 0.01 -0.11 -0.28 -0.11 -0.23 -0.34 0.10 -0.28 22 8 0.02 0.01 0.01 -0.08 0.06 -0.09 0.01 0.00 0.00 23 8 0.02 -0.01 0.01 0.08 0.06 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 838.6313 847.2404 863.6634 Red. masses -- 2.7131 1.5549 1.3078 Frc consts -- 1.1242 0.6576 0.5747 IR Inten -- 0.6716 0.5527 20.6975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.07 -0.05 0.04 -0.09 0.04 0.01 0.01 2 6 -0.05 -0.11 0.05 -0.02 -0.07 -0.02 0.05 0.02 0.01 3 6 -0.05 0.11 0.05 0.02 -0.07 0.02 0.05 -0.02 0.01 4 6 -0.04 0.01 0.07 0.05 0.04 0.09 0.04 -0.01 0.01 5 1 -0.05 0.04 0.10 0.26 -0.02 0.06 -0.27 0.03 -0.17 6 1 -0.26 0.09 0.12 -0.46 -0.16 -0.33 0.14 -0.01 0.03 7 1 -0.26 -0.09 0.12 0.46 -0.16 0.33 0.14 0.01 0.03 8 6 0.08 0.16 -0.14 0.07 0.02 0.00 -0.07 -0.03 -0.01 9 1 0.32 0.40 -0.07 -0.11 0.01 0.01 0.14 0.17 0.06 10 1 0.06 -0.09 0.14 0.14 0.02 -0.16 -0.07 -0.25 0.20 11 6 0.08 -0.16 -0.14 -0.07 0.02 0.00 -0.07 0.03 -0.01 12 1 0.32 -0.40 -0.07 0.11 0.01 -0.01 0.14 -0.17 0.06 13 1 0.06 0.09 0.14 -0.14 0.02 0.16 -0.07 0.25 0.20 14 1 -0.05 -0.04 0.10 -0.26 -0.02 -0.06 -0.27 -0.03 -0.17 15 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.03 16 8 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 17 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 18 6 0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 0.01 0.03 19 6 0.01 0.00 0.00 0.01 0.03 0.02 0.02 -0.01 0.03 20 1 -0.08 -0.04 -0.08 0.00 0.04 0.00 -0.34 -0.13 -0.27 21 1 -0.08 0.04 -0.08 0.00 0.04 0.00 -0.34 0.13 -0.27 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 893.8293 902.4074 915.4604 Red. masses -- 8.3368 3.5846 2.5815 Frc consts -- 3.9243 1.7199 1.2747 IR Inten -- 4.5966 135.9551 13.0513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.02 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.00 0.00 0.00 0.04 0.06 -0.01 -0.08 -0.10 0.01 3 6 0.00 0.00 0.00 -0.04 0.06 0.01 0.08 -0.10 -0.01 4 6 -0.03 0.01 -0.01 -0.02 -0.01 0.04 0.03 0.03 -0.05 5 1 0.17 -0.04 0.08 0.01 -0.12 -0.12 0.02 0.21 0.21 6 1 -0.06 -0.01 -0.05 -0.01 0.07 0.09 0.09 -0.11 -0.11 7 1 -0.06 0.01 -0.05 0.01 0.07 -0.09 -0.09 -0.11 0.11 8 6 0.03 0.01 0.00 0.07 -0.01 -0.02 -0.11 0.03 0.07 9 1 0.01 -0.02 -0.01 0.01 -0.12 -0.06 -0.14 0.21 0.14 10 1 0.01 0.08 0.00 0.14 -0.10 -0.13 -0.18 0.16 0.14 11 6 0.03 -0.01 0.00 -0.07 -0.01 0.02 0.11 0.03 -0.07 12 1 0.01 0.02 -0.01 -0.01 -0.12 0.06 0.13 0.21 -0.14 13 1 0.00 -0.08 0.01 -0.14 -0.10 0.13 0.18 0.16 -0.14 14 1 0.17 0.04 0.08 -0.01 -0.12 0.12 -0.02 0.21 -0.21 15 6 0.01 0.08 -0.04 0.04 -0.12 -0.04 -0.01 -0.05 0.02 16 8 0.33 0.00 -0.29 0.00 0.33 0.00 0.00 0.17 0.00 17 6 0.01 -0.08 -0.04 -0.04 -0.12 0.04 0.01 -0.05 -0.02 18 6 -0.31 -0.04 0.28 0.01 0.02 0.03 -0.06 0.01 0.01 19 6 -0.31 0.04 0.28 -0.01 0.02 -0.03 0.06 0.01 -0.01 20 1 -0.30 -0.15 0.22 -0.49 -0.02 -0.25 0.18 0.19 0.29 21 1 -0.29 0.15 0.22 0.49 -0.02 0.25 -0.18 0.19 -0.29 22 8 0.07 0.08 -0.03 -0.01 -0.09 0.00 -0.01 -0.06 -0.01 23 8 0.07 -0.08 -0.03 0.01 -0.09 0.00 0.01 -0.06 0.01 28 29 30 A A A Frequencies -- 939.0419 983.5004 988.9912 Red. masses -- 1.4658 1.7896 1.2804 Frc consts -- 0.7615 1.0199 0.7378 IR Inten -- 0.2991 5.7645 4.2295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.13 -0.04 0.02 0.05 0.03 0.00 2 6 0.03 0.08 -0.01 0.00 0.09 0.00 -0.07 0.02 -0.01 3 6 -0.03 0.08 0.01 0.00 0.09 0.00 -0.07 -0.02 -0.01 4 6 0.01 -0.03 0.00 0.13 -0.04 -0.02 0.05 -0.03 0.00 5 1 -0.04 -0.09 -0.06 0.51 -0.12 0.37 -0.27 0.11 -0.16 6 1 -0.24 0.05 -0.01 -0.05 0.08 0.03 0.35 0.07 0.41 7 1 0.24 0.05 0.01 0.05 0.08 -0.03 0.35 -0.07 0.41 8 6 0.02 -0.03 -0.05 -0.07 -0.04 0.02 0.02 0.04 0.00 9 1 0.20 -0.12 -0.10 0.04 -0.04 0.01 -0.01 -0.01 -0.02 10 1 0.01 -0.11 0.04 -0.09 -0.07 0.08 -0.04 0.17 0.01 11 6 -0.02 -0.03 0.05 0.07 -0.04 -0.02 0.02 -0.04 0.00 12 1 -0.20 -0.12 0.10 -0.04 -0.04 -0.01 -0.01 0.01 -0.02 13 1 -0.01 -0.11 -0.04 0.09 -0.07 -0.08 -0.04 -0.17 0.01 14 1 0.04 -0.09 0.06 -0.51 -0.12 -0.37 -0.27 -0.11 -0.16 15 6 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 16 8 0.00 0.04 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 17 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 6 -0.07 -0.01 -0.01 0.02 0.00 0.02 -0.02 0.02 -0.01 19 6 0.07 -0.01 0.01 -0.02 0.00 -0.02 -0.02 -0.02 -0.01 20 1 0.39 0.19 0.38 -0.10 -0.06 -0.09 0.03 0.18 0.14 21 1 -0.39 0.19 -0.38 0.10 -0.06 0.09 0.03 -0.18 0.14 22 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1024.4553 1029.0776 1053.0631 Red. masses -- 1.6596 2.6731 1.8127 Frc consts -- 1.0262 1.6679 1.1844 IR Inten -- 1.7071 2.4752 7.7555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.10 0.01 0.10 -0.13 -0.05 0.00 0.03 2 6 0.04 -0.07 0.02 0.05 0.13 0.04 0.08 0.02 0.05 3 6 -0.04 -0.07 -0.02 0.05 -0.13 0.04 -0.08 0.02 -0.05 4 6 0.00 0.05 0.10 0.01 -0.10 -0.13 0.05 0.00 -0.03 5 1 0.37 -0.05 0.07 0.23 0.06 -0.04 0.02 -0.01 0.07 6 1 0.44 0.02 0.26 -0.25 -0.17 0.24 0.21 0.07 0.16 7 1 -0.44 0.02 -0.26 -0.25 0.17 0.24 -0.21 0.07 -0.16 8 6 0.04 0.03 -0.08 -0.04 0.15 0.05 0.07 -0.01 0.13 9 1 0.16 0.02 -0.10 -0.21 0.31 0.13 -0.35 -0.13 0.11 10 1 -0.02 0.03 0.07 -0.04 0.17 0.03 0.22 0.07 -0.32 11 6 -0.04 0.03 0.08 -0.04 -0.15 0.05 -0.07 -0.01 -0.13 12 1 -0.16 0.02 0.10 -0.21 -0.31 0.13 0.35 -0.13 -0.11 13 1 0.02 0.03 -0.07 -0.04 -0.17 0.03 -0.22 0.07 0.32 14 1 -0.37 -0.05 -0.07 0.23 -0.06 -0.04 -0.02 -0.01 -0.07 15 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 16 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 18 6 -0.03 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.00 -0.04 19 6 0.03 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.04 20 1 0.10 0.05 0.11 -0.01 -0.15 -0.11 0.26 0.02 0.10 21 1 -0.10 0.05 -0.11 -0.01 0.15 -0.11 -0.26 0.02 -0.10 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1063.0428 1084.0452 1114.5682 Red. masses -- 1.2495 2.4696 1.7507 Frc consts -- 0.8319 1.7099 1.2814 IR Inten -- 6.4613 35.3441 0.7825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.01 0.00 -0.01 0.01 0.10 -0.05 2 6 0.04 0.00 0.01 -0.03 0.00 -0.02 -0.04 0.01 0.07 3 6 0.04 0.00 0.01 0.03 0.00 0.02 -0.04 -0.01 0.07 4 6 -0.01 -0.02 -0.01 -0.01 0.00 0.01 0.01 -0.10 -0.05 5 1 0.05 0.02 0.03 0.01 0.01 -0.01 -0.03 0.44 0.14 6 1 -0.12 -0.03 -0.08 -0.05 -0.02 -0.04 -0.26 -0.03 0.24 7 1 -0.12 0.03 -0.08 0.05 -0.02 0.04 -0.26 0.03 0.24 8 6 -0.01 0.01 0.01 -0.04 0.00 -0.03 0.04 -0.11 -0.03 9 1 -0.03 0.07 0.03 0.10 0.04 -0.03 0.11 -0.16 -0.05 10 1 0.03 -0.08 -0.01 -0.07 -0.02 0.08 0.10 -0.26 -0.06 11 6 -0.01 -0.01 0.01 0.04 0.00 0.03 0.04 0.11 -0.03 12 1 -0.03 -0.07 0.03 -0.10 0.04 0.03 0.11 0.16 -0.05 13 1 0.03 0.08 -0.01 0.07 -0.02 -0.08 0.10 0.27 -0.06 14 1 0.05 -0.02 0.03 -0.01 0.01 0.01 -0.03 -0.44 0.14 15 6 -0.03 0.01 0.01 0.11 -0.09 -0.13 0.00 0.00 0.00 16 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 17 6 -0.03 -0.01 0.01 -0.11 -0.09 0.13 0.00 0.00 0.00 18 6 0.03 0.07 -0.02 0.09 0.07 -0.11 0.00 0.00 0.00 19 6 0.03 -0.07 -0.02 -0.09 0.07 0.11 0.00 0.00 0.00 20 1 -0.31 0.56 0.21 0.54 -0.28 -0.18 0.00 -0.02 -0.01 21 1 -0.31 -0.56 0.21 -0.54 -0.28 0.18 0.00 0.02 -0.01 22 8 0.00 -0.02 0.00 -0.01 0.02 0.02 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1187.0389 1192.3982 1236.3597 Red. masses -- 1.1897 1.0423 1.1243 Frc consts -- 0.9877 0.8731 1.0126 IR Inten -- 1.0508 2.0894 19.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.02 0.01 -0.01 0.02 0.00 2 6 0.03 -0.04 -0.06 0.00 0.00 -0.02 0.04 0.01 0.03 3 6 -0.03 -0.04 0.06 0.00 0.00 -0.02 0.04 -0.01 0.03 4 6 0.01 0.04 -0.03 -0.01 -0.02 0.01 -0.01 -0.02 0.00 5 1 -0.07 0.36 0.21 -0.08 0.41 0.23 -0.02 0.18 0.10 6 1 -0.28 -0.05 0.47 0.25 0.02 -0.32 -0.02 -0.03 -0.12 7 1 0.28 -0.05 -0.47 0.25 -0.02 -0.32 -0.02 0.03 -0.12 8 6 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.04 9 1 0.03 -0.05 -0.03 -0.15 0.27 0.12 0.18 -0.23 -0.14 10 1 0.04 -0.11 -0.01 0.03 0.00 -0.03 -0.29 0.43 0.24 11 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.00 -0.04 12 1 -0.03 -0.05 0.03 -0.15 -0.27 0.12 0.18 0.23 -0.14 13 1 -0.04 -0.11 0.01 0.03 0.00 -0.03 -0.29 -0.43 0.24 14 1 0.07 0.36 -0.21 -0.08 -0.41 0.23 -0.02 -0.18 0.10 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.02 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.02 18 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 20 1 -0.03 -0.01 -0.03 0.06 -0.02 0.01 -0.08 0.04 0.00 21 1 0.03 -0.01 0.03 0.06 0.02 0.01 -0.08 -0.04 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1266.8896 1291.2239 1318.7571 Red. masses -- 7.5829 1.0896 1.9932 Frc consts -- 7.1707 1.0703 2.0424 IR Inten -- 254.4072 1.4085 3.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.06 0.06 2 6 0.01 -0.01 -0.03 -0.02 0.00 -0.02 0.07 0.02 -0.08 3 6 0.01 0.01 -0.03 0.02 0.00 0.02 0.07 -0.02 -0.08 4 6 0.00 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.06 0.06 5 1 0.02 -0.09 -0.04 0.01 0.03 0.02 -0.05 0.15 0.12 6 1 -0.03 0.01 0.08 -0.03 -0.01 0.02 0.04 -0.01 0.03 7 1 -0.03 -0.01 0.08 0.03 -0.01 -0.02 0.04 0.01 0.03 8 6 0.00 0.01 0.02 0.04 -0.01 0.04 -0.06 0.13 0.04 9 1 -0.03 0.02 0.03 0.11 -0.42 -0.13 0.24 -0.42 -0.19 10 1 0.11 -0.18 -0.09 -0.18 0.49 0.13 0.16 -0.29 -0.13 11 6 0.00 -0.01 0.02 -0.04 -0.01 -0.04 -0.06 -0.12 0.04 12 1 -0.03 -0.02 0.03 -0.11 -0.42 0.13 0.24 0.42 -0.19 13 1 0.11 0.18 -0.09 0.18 0.49 -0.13 0.16 0.29 -0.13 14 1 0.02 0.09 -0.04 -0.01 0.03 -0.02 -0.05 -0.15 0.12 15 6 0.31 -0.18 -0.28 0.00 0.00 0.00 -0.01 0.01 0.02 16 8 -0.19 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.31 0.18 -0.28 0.00 0.00 0.00 -0.01 -0.01 0.02 18 6 -0.14 0.07 0.10 0.00 0.00 0.01 -0.02 0.04 -0.01 19 6 -0.14 -0.07 0.10 0.00 0.00 -0.01 -0.02 -0.04 -0.01 20 1 -0.20 0.24 0.22 0.00 -0.04 -0.03 0.13 -0.06 -0.02 21 1 -0.20 -0.24 0.22 0.00 -0.04 0.03 0.13 0.06 -0.02 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1340.4109 1371.5894 1407.2345 Red. masses -- 1.8405 1.3197 1.5850 Frc consts -- 1.9483 1.4628 1.8494 IR Inten -- 0.5792 0.4876 2.6834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 0.02 0.00 -0.06 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.01 0.03 0.07 0.04 -0.08 3 6 0.01 0.00 0.00 0.02 0.01 -0.03 -0.07 0.04 0.08 4 6 0.00 0.00 0.00 0.01 0.03 -0.02 0.00 -0.06 0.01 5 1 0.01 -0.01 -0.01 0.04 -0.24 -0.13 -0.06 0.39 0.25 6 1 -0.01 0.00 0.00 -0.18 0.01 0.27 0.18 0.05 -0.32 7 1 0.01 0.00 0.00 0.18 0.01 -0.27 -0.18 0.05 0.32 8 6 -0.01 0.01 0.01 0.05 -0.08 -0.04 0.07 -0.05 -0.06 9 1 0.03 -0.08 -0.03 -0.19 0.35 0.15 -0.12 0.24 0.06 10 1 -0.02 0.02 0.01 -0.15 0.29 0.11 -0.08 0.19 0.09 11 6 0.01 0.01 -0.01 -0.05 -0.08 0.04 -0.07 -0.05 0.06 12 1 -0.03 -0.08 0.03 0.19 0.35 -0.15 0.12 0.24 -0.06 13 1 0.02 0.02 -0.01 0.15 0.29 -0.11 0.08 0.19 -0.09 14 1 -0.01 -0.01 0.01 -0.04 -0.24 0.13 0.06 0.39 -0.25 15 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.12 -0.07 -0.12 0.01 0.00 -0.01 0.01 0.00 -0.01 19 6 -0.12 -0.07 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 20 1 -0.26 0.58 0.23 0.00 0.02 0.01 -0.02 0.03 0.01 21 1 0.26 0.58 -0.23 0.00 0.02 -0.01 0.02 0.03 -0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1436.6997 1482.4107 1516.1160 Red. masses -- 3.0453 1.9542 1.1118 Frc consts -- 3.7035 2.5301 1.5058 IR Inten -- 26.2592 3.3211 3.4184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.04 0.02 0.09 -0.05 -0.01 0.01 0.03 2 6 0.06 -0.06 -0.05 -0.08 0.01 0.13 0.00 -0.01 -0.02 3 6 0.06 0.06 -0.05 -0.08 -0.01 0.13 0.00 -0.01 0.02 4 6 -0.01 -0.07 0.04 0.02 -0.09 -0.05 0.01 0.01 -0.03 5 1 -0.01 -0.09 -0.06 0.08 -0.21 -0.23 0.01 -0.07 -0.02 6 1 -0.22 0.03 0.14 0.27 0.00 -0.46 0.02 -0.01 -0.03 7 1 -0.22 -0.03 0.14 0.27 0.00 -0.46 -0.02 -0.01 0.03 8 6 0.00 -0.07 0.00 0.01 0.04 -0.01 0.03 0.04 -0.03 9 1 -0.09 0.22 0.12 0.12 -0.14 -0.10 -0.44 -0.22 -0.07 10 1 -0.14 0.24 0.06 0.08 -0.10 -0.05 -0.07 -0.24 0.42 11 6 0.00 0.07 0.00 0.01 -0.04 -0.02 -0.03 0.04 0.03 12 1 -0.09 -0.22 0.12 0.12 0.14 -0.10 0.44 -0.22 0.07 13 1 -0.14 -0.24 0.06 0.08 0.10 -0.05 0.07 -0.23 -0.42 14 1 -0.01 0.09 -0.06 0.08 0.21 -0.23 -0.01 -0.07 0.02 15 6 -0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 18 6 -0.05 0.26 0.00 -0.01 0.08 0.00 0.00 0.00 0.00 19 6 -0.05 -0.26 0.00 -0.01 -0.08 0.00 0.00 0.00 0.00 20 1 0.35 -0.15 -0.18 0.06 -0.03 -0.07 0.01 0.00 0.00 21 1 0.35 0.15 -0.18 0.06 0.03 -0.07 -0.01 0.00 0.00 22 8 0.02 0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.02 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.5165 1558.3432 1589.4474 Red. masses -- 1.3472 2.6260 3.3582 Frc consts -- 1.8715 3.7572 4.9987 IR Inten -- 7.8759 3.2441 9.4534 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.03 -0.02 0.21 0.07 -0.08 0.11 0.20 2 6 0.00 -0.02 -0.02 0.03 -0.08 -0.05 0.09 -0.08 -0.19 3 6 0.00 0.02 -0.02 0.03 0.08 -0.05 -0.09 -0.08 0.19 4 6 0.00 -0.08 0.03 -0.02 -0.21 0.07 0.08 0.11 -0.20 5 1 0.02 -0.08 -0.07 0.03 -0.21 -0.19 0.00 -0.44 -0.11 6 1 -0.01 0.02 -0.03 0.01 0.08 -0.08 0.17 -0.09 -0.23 7 1 -0.01 -0.02 -0.03 0.01 -0.08 -0.08 -0.17 -0.09 0.23 8 6 -0.04 -0.04 0.03 0.03 -0.01 -0.02 0.01 0.00 -0.02 9 1 0.42 0.23 0.08 -0.42 -0.07 0.00 0.25 0.02 -0.04 10 1 0.05 0.25 -0.41 -0.10 -0.10 0.35 0.04 0.08 -0.15 11 6 -0.04 0.04 0.03 0.03 0.01 -0.02 -0.01 0.00 0.02 12 1 0.42 -0.23 0.08 -0.42 0.07 0.00 -0.25 0.02 0.04 13 1 0.05 -0.25 -0.41 -0.10 0.10 0.35 -0.04 0.08 0.15 14 1 0.02 0.08 -0.07 0.03 0.21 -0.19 0.00 -0.44 0.11 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 -0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 19 6 0.00 0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 20 1 -0.05 0.02 0.05 -0.03 0.03 0.10 -0.03 0.00 -0.02 21 1 -0.05 -0.02 0.05 -0.03 -0.03 0.10 0.03 0.00 0.02 22 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1853.8517 1913.3507 3034.4600 Red. masses -- 12.7585 12.5316 1.0701 Frc consts -- 25.8344 27.0300 5.8055 IR Inten -- 570.0283 271.5071 16.8424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 1 -0.04 -0.01 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 7 1 0.04 -0.01 0.01 0.04 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.01 9 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 -0.06 0.18 10 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.59 -0.21 -0.25 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 -0.01 12 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 -0.18 13 1 0.01 0.01 0.00 0.01 0.02 0.00 0.59 -0.21 0.25 14 1 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.25 0.50 -0.15 0.23 0.53 -0.13 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 0.00 17 6 -0.26 0.50 0.15 0.23 -0.53 -0.13 0.00 0.00 0.00 18 6 0.03 -0.05 -0.03 -0.04 0.05 0.02 0.00 0.00 0.00 19 6 -0.03 -0.05 0.03 -0.04 -0.05 0.02 0.00 0.00 0.00 20 1 -0.05 0.11 0.04 0.06 -0.12 -0.03 0.00 0.00 0.00 21 1 0.05 0.11 -0.04 0.06 0.12 -0.03 0.00 0.00 0.00 22 8 -0.14 -0.34 0.08 -0.13 -0.32 0.07 0.00 0.00 0.00 23 8 0.14 -0.34 -0.08 -0.13 0.32 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3050.6149 3076.2797 3095.5096 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8476 6.1040 6.1969 IR Inten -- 35.8509 9.0367 30.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 7 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 8 6 -0.04 -0.03 0.00 -0.02 0.01 -0.06 -0.02 0.01 -0.06 9 1 -0.03 0.09 -0.25 0.05 -0.24 0.63 0.05 -0.23 0.61 10 1 0.57 0.20 0.25 0.16 0.06 0.05 0.23 0.09 0.08 11 6 -0.04 0.03 0.00 0.02 0.01 0.06 -0.02 -0.01 -0.06 12 1 -0.03 -0.09 -0.25 -0.05 -0.24 -0.63 0.05 0.23 0.61 13 1 0.57 -0.20 0.25 -0.16 0.06 -0.05 0.23 -0.09 0.08 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3185.4236 3189.8683 3200.6249 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4926 6.5264 6.5929 IR Inten -- 1.6032 1.0684 10.2804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.04 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 -0.01 -0.04 0.00 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.01 -0.04 0.00 4 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.04 5 1 -0.21 -0.23 0.34 0.13 0.14 -0.20 0.25 0.26 -0.39 6 1 -0.08 0.53 -0.03 -0.10 0.64 -0.04 -0.07 0.45 -0.03 7 1 0.08 0.53 0.03 -0.10 -0.64 -0.04 0.07 0.45 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.00 0.01 13 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.21 -0.23 -0.34 0.13 -0.14 -0.20 -0.25 0.26 0.39 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 21 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3212.0400 3250.6659 3265.0354 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6696 6.7824 6.9024 IR Inten -- 5.6831 0.8536 0.6250 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 7 1 -0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 0.32 0.48 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 19 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 20 1 0.00 0.00 0.00 -0.25 -0.42 0.50 0.25 0.42 -0.50 21 1 0.00 0.00 0.00 0.25 -0.42 -0.51 0.25 -0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.407742128.858292790.64006 X 0.99985 0.00000 -0.01721 Y 0.00000 1.00000 0.00000 Z 0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04069 0.03104 Rotational constants (GHZ): 1.22404 0.84775 0.64671 1 imaginary frequencies ignored. Zero-point vibrational energy 475885.6 (Joules/Mol) 113.73938 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.84 170.28 181.48 236.76 252.52 (Kelvin) 300.16 348.68 525.42 588.53 596.89 773.40 794.56 853.46 864.15 899.52 1032.72 1051.44 1074.69 1093.16 1171.63 1206.60 1218.99 1242.62 1286.02 1298.36 1317.14 1351.07 1415.04 1422.94 1473.96 1480.61 1515.12 1529.48 1559.70 1603.61 1707.88 1715.59 1778.84 1822.77 1857.78 1897.39 1928.55 1973.41 2024.69 2067.09 2132.86 2181.35 2209.26 2242.11 2286.86 2667.28 2752.88 4365.91 4389.15 4426.07 4453.74 4583.11 4589.50 4604.98 4621.40 4676.98 4697.65 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490843 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.237 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.954 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.497 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.828 2.056 Vibration 7 0.659 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187710D-66 -66.726512 -153.643471 Total V=0 0.441503D+17 16.644934 38.326377 Vib (Bot) 0.189711D-80 -80.721908 -185.869062 Vib (Bot) 1 0.346125D+01 0.539233 1.241629 Vib (Bot) 2 0.172737D+01 0.237385 0.546598 Vib (Bot) 3 0.161781D+01 0.208926 0.481070 Vib (Bot) 4 0.122680D+01 0.088772 0.204406 Vib (Bot) 5 0.114613D+01 0.059235 0.136395 Vib (Bot) 6 0.952576D+00 -0.021100 -0.048585 Vib (Bot) 7 0.808241D+00 -0.092459 -0.212895 Vib (Bot) 8 0.500167D+00 -0.300885 -0.692813 Vib (Bot) 9 0.432826D+00 -0.363687 -0.837420 Vib (Bot) 10 0.424906D+00 -0.371707 -0.855888 Vib (Bot) 11 0.295426D+00 -0.529551 -1.219336 Vib (Bot) 12 0.283559D+00 -0.547357 -1.260336 Vib (Bot) 13 0.253488D+00 -0.596042 -1.372437 Vib (Bot) 14 0.248456D+00 -0.604750 -1.392489 Vib (V=0) 0.446208D+03 2.649538 6.100786 Vib (V=0) 1 0.399717D+01 0.601753 1.385588 Vib (V=0) 2 0.229828D+01 0.361402 0.832159 Vib (V=0) 3 0.219331D+01 0.341100 0.785411 Vib (V=0) 4 0.182477D+01 0.261209 0.601456 Vib (V=0) 5 0.175045D+01 0.243150 0.559872 Vib (V=0) 6 0.157583D+01 0.197508 0.454780 Vib (V=0) 7 0.145040D+01 0.161487 0.371837 Vib (V=0) 8 0.120723D+01 0.081788 0.188324 Vib (V=0) 9 0.116132D+01 0.064950 0.149553 Vib (V=0) 10 0.115616D+01 0.063018 0.145104 Vib (V=0) 11 0.108076D+01 0.033727 0.077660 Vib (V=0) 12 0.107481D+01 0.031331 0.072143 Vib (V=0) 13 0.106059D+01 0.025546 0.058821 Vib (V=0) 14 0.105833D+01 0.024620 0.056691 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105945D+07 6.025081 13.873261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001352 0.000004267 0.000003237 2 6 0.000001198 -0.000003326 0.000001378 3 6 -0.000018958 -0.000008612 0.000011989 4 6 0.000001384 0.000007672 -0.000002024 5 1 -0.000005470 0.000005260 0.000007250 6 1 0.000001063 -0.000001756 0.000009522 7 1 0.000000493 -0.000000821 0.000001957 8 6 0.000010351 -0.000000910 -0.000004169 9 1 0.000006303 -0.000006576 0.000000208 10 1 0.000004740 -0.000007390 0.000008137 11 6 0.000010513 0.000000687 0.000001319 12 1 0.000005815 -0.000006704 -0.000000259 13 1 0.000007331 -0.000003044 0.000006945 14 1 -0.000004411 0.000004702 0.000005969 15 6 0.000010138 0.000018161 -0.000009641 16 8 0.000004821 0.000012390 0.000001765 17 6 0.000003165 0.000005067 -0.000015591 18 6 -0.000005224 -0.000001821 -0.000017017 19 6 -0.000005264 -0.000003407 0.000011039 20 1 0.000003189 -0.000003950 -0.000006485 21 1 0.000006790 -0.000001542 -0.000004165 22 8 -0.000012842 -0.000001892 -0.000011536 23 8 -0.000023774 -0.000006455 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023774 RMS 0.000007742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022635 RMS 0.000003292 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02305 0.00131 0.00286 0.00707 0.01013 Eigenvalues --- 0.01315 0.01396 0.01505 0.01719 0.01722 Eigenvalues --- 0.01973 0.02252 0.02580 0.02582 0.02999 Eigenvalues --- 0.03481 0.03732 0.04026 0.04148 0.04284 Eigenvalues --- 0.04410 0.04634 0.04779 0.05165 0.05939 Eigenvalues --- 0.06228 0.07092 0.07371 0.08081 0.08385 Eigenvalues --- 0.09313 0.10487 0.11708 0.11813 0.11992 Eigenvalues --- 0.13723 0.14322 0.17676 0.18666 0.23148 Eigenvalues --- 0.24206 0.25363 0.25672 0.27036 0.28193 Eigenvalues --- 0.29144 0.32558 0.32890 0.33617 0.33806 Eigenvalues --- 0.34003 0.34180 0.35916 0.35951 0.36083 Eigenvalues --- 0.36192 0.37322 0.37402 0.40922 0.42190 Eigenvalues --- 0.44088 0.90870 0.91784 Eigenvectors required to have negative eigenvalues: R10 R6 D83 D85 D2 1 0.55712 0.55710 0.14706 -0.14703 -0.14079 D31 D11 D37 D5 D32 1 0.14079 0.13378 -0.13378 -0.12836 0.12836 Angle between quadratic step and forces= 78.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012156 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 0.00000 0.00000 0.00001 0.00001 2.62908 R2 2.65142 0.00000 0.00000 0.00000 0.00000 2.65142 R3 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R4 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R5 2.86307 0.00000 0.00000 0.00001 0.00001 2.86308 R6 4.28659 0.00000 0.00000 -0.00006 -0.00006 4.28653 R7 2.62908 0.00000 0.00000 0.00000 0.00000 2.62908 R8 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R9 2.86314 -0.00001 0.00000 -0.00006 -0.00006 2.86308 R10 4.28644 0.00000 0.00000 0.00010 0.00010 4.28655 R11 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.94465 -0.00001 0.00000 -0.00003 -0.00003 2.94462 R15 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R16 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R17 2.64572 0.00000 0.00000 -0.00002 -0.00002 2.64570 R18 2.79582 0.00001 0.00000 0.00004 0.00004 2.79585 R19 2.27093 0.00001 0.00000 0.00001 0.00001 2.27094 R20 2.64575 -0.00002 0.00000 -0.00005 -0.00005 2.64570 R21 2.79586 0.00000 0.00000 -0.00001 -0.00001 2.79585 R22 2.27096 -0.00002 0.00000 -0.00002 -0.00002 2.27094 R23 2.63424 -0.00001 0.00000 0.00000 0.00000 2.63424 R24 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R25 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 A1 2.06837 0.00000 0.00000 -0.00001 -0.00001 2.06836 A2 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A3 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A4 2.07636 0.00000 0.00000 0.00000 0.00000 2.07636 A5 2.08747 0.00000 0.00000 -0.00003 -0.00003 2.08744 A6 1.72756 0.00000 0.00000 0.00005 0.00005 1.72762 A7 2.03546 0.00000 0.00000 0.00000 0.00000 2.03547 A8 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A9 1.64602 0.00000 0.00000 0.00001 0.00001 1.64603 A10 2.07633 0.00000 0.00000 0.00003 0.00003 2.07636 A11 2.08736 0.00001 0.00000 0.00009 0.00009 2.08745 A12 1.72765 0.00000 0.00000 -0.00003 -0.00003 1.72762 A13 2.03555 -0.00001 0.00000 -0.00009 -0.00009 2.03547 A14 1.72162 0.00000 0.00000 -0.00001 -0.00001 1.72161 A15 1.64606 0.00000 0.00000 -0.00003 -0.00003 1.64603 A16 2.06839 0.00000 0.00000 -0.00003 -0.00003 2.06836 A17 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A18 2.09602 0.00000 0.00000 0.00001 0.00001 2.09603 A19 1.92923 0.00000 0.00000 -0.00001 -0.00001 1.92922 A20 1.86738 0.00000 0.00000 0.00003 0.00003 1.86741 A21 1.96827 0.00000 0.00000 -0.00002 -0.00002 1.96825 A22 1.84466 0.00000 0.00000 -0.00001 -0.00001 1.84465 A23 1.94081 0.00000 0.00000 0.00002 0.00002 1.94082 A24 1.90772 0.00000 0.00000 -0.00001 -0.00001 1.90771 A25 1.96825 0.00000 0.00000 0.00001 0.00001 1.96825 A26 1.92922 0.00000 0.00000 0.00000 0.00000 1.92922 A27 1.86741 0.00000 0.00000 0.00000 0.00000 1.86741 A28 1.94082 0.00000 0.00000 0.00001 0.00001 1.94082 A29 1.90774 0.00000 0.00000 -0.00002 -0.00002 1.90771 A30 1.84464 0.00000 0.00000 0.00001 0.00001 1.84465 A31 1.87513 0.00000 0.00000 0.00001 0.00001 1.87515 A32 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A33 2.28241 0.00000 0.00000 0.00000 0.00000 2.28241 A34 1.90736 0.00000 0.00000 0.00001 0.00001 1.90737 A35 1.87514 0.00000 0.00000 0.00000 0.00000 1.87515 A36 2.12561 -0.00001 0.00000 -0.00001 -0.00001 2.12560 A37 2.28240 0.00000 0.00000 0.00001 0.00001 2.28241 A38 1.70812 0.00000 0.00000 0.00008 0.00008 1.70821 A39 1.87002 0.00000 0.00000 -0.00004 -0.00004 1.86998 A40 1.56654 0.00000 0.00000 -0.00002 -0.00002 1.56653 A41 1.87615 0.00000 0.00000 0.00002 0.00002 1.87618 A42 2.09475 0.00000 0.00000 -0.00002 -0.00002 2.09473 A43 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A44 1.70826 0.00000 0.00000 -0.00005 -0.00005 1.70821 A45 1.86997 0.00000 0.00000 0.00002 0.00002 1.86998 A46 1.56641 0.00000 0.00000 0.00011 0.00011 1.56653 A47 1.87622 -0.00001 0.00000 -0.00004 -0.00004 1.87618 A48 2.09468 0.00000 0.00000 0.00005 0.00005 2.09473 A49 2.21090 0.00000 0.00000 -0.00004 -0.00004 2.21086 D1 -2.96655 0.00000 0.00000 -0.00003 -0.00003 -2.96659 D2 0.61774 0.00000 0.00000 0.00003 0.00003 0.61776 D3 -1.13132 0.00000 0.00000 -0.00001 -0.00001 -1.13133 D4 -0.07863 0.00000 0.00000 0.00000 0.00000 -0.07862 D5 -2.77752 0.00000 0.00000 0.00006 0.00006 -2.77746 D6 1.75661 0.00000 0.00000 0.00003 0.00003 1.75663 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 2.88876 0.00000 0.00000 0.00002 0.00002 2.88878 D9 -2.88877 0.00000 0.00000 -0.00002 -0.00002 -2.88878 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 -0.58460 0.00000 0.00000 -0.00018 -0.00018 -0.58478 D12 -2.76931 0.00000 0.00000 -0.00020 -0.00020 -2.76951 D13 1.51353 0.00000 0.00000 -0.00021 -0.00021 1.51332 D14 2.98961 0.00000 0.00000 -0.00012 -0.00012 2.98948 D15 0.80489 0.00000 0.00000 -0.00014 -0.00014 0.80476 D16 -1.19546 0.00000 0.00000 -0.00015 -0.00015 -1.19560 D17 1.21099 0.00000 0.00000 -0.00012 -0.00012 1.21087 D18 -0.97373 0.00000 0.00000 -0.00013 -0.00013 -0.97386 D19 -2.97408 0.00000 0.00000 -0.00015 -0.00015 -2.97422 D20 -0.95617 0.00000 0.00000 -0.00010 -0.00010 -0.95627 D21 0.98326 0.00000 0.00000 -0.00016 -0.00016 0.98310 D22 -3.05566 0.00000 0.00000 -0.00016 -0.00016 -3.05583 D23 1.16144 0.00000 0.00000 -0.00009 -0.00009 1.16135 D24 3.10087 0.00000 0.00000 -0.00015 -0.00015 3.10071 D25 -0.93806 0.00000 0.00000 -0.00015 -0.00015 -0.93821 D26 -3.06617 0.00001 0.00000 -0.00009 -0.00009 -3.06626 D27 -1.12675 0.00000 0.00000 -0.00015 -0.00015 -1.12689 D28 1.11752 0.00000 0.00000 -0.00015 -0.00015 1.11737 D29 2.96659 0.00000 0.00000 -0.00001 -0.00001 2.96658 D30 0.07863 0.00000 0.00000 -0.00001 -0.00001 0.07862 D31 -0.61781 0.00000 0.00000 0.00004 0.00004 -0.61776 D32 2.77742 0.00000 0.00000 0.00004 0.00004 2.77746 D33 1.13131 0.00000 0.00000 0.00002 0.00002 1.13133 D34 -1.75665 0.00000 0.00000 0.00001 0.00001 -1.75664 D35 2.76969 0.00000 0.00000 -0.00019 -0.00019 2.76950 D36 -1.51314 0.00000 0.00000 -0.00019 -0.00019 -1.51333 D37 0.58496 0.00000 0.00000 -0.00019 -0.00019 0.58477 D38 -0.80464 0.00000 0.00000 -0.00011 -0.00011 -0.80475 D39 1.19572 0.00000 0.00000 -0.00011 -0.00011 1.19561 D40 -2.98937 0.00000 0.00000 -0.00011 -0.00011 -2.98948 D41 0.97401 0.00000 0.00000 -0.00015 -0.00015 0.97386 D42 2.97437 0.00000 0.00000 -0.00015 -0.00015 2.97422 D43 -1.21071 0.00000 0.00000 -0.00015 -0.00015 -1.21087 D44 0.95643 0.00000 0.00000 -0.00015 -0.00015 0.95627 D45 -0.98289 0.00000 0.00000 -0.00020 -0.00020 -0.98309 D46 3.05600 0.00000 0.00000 -0.00017 -0.00017 3.05583 D47 -1.16118 0.00000 0.00000 -0.00017 -0.00017 -1.16135 D48 -3.10049 0.00000 0.00000 -0.00022 -0.00022 -3.10071 D49 0.93840 0.00000 0.00000 -0.00019 -0.00019 0.93821 D50 3.06634 0.00000 0.00000 -0.00008 -0.00008 3.06626 D51 1.12702 0.00000 0.00000 -0.00012 -0.00012 1.12690 D52 -1.11728 0.00000 0.00000 -0.00009 -0.00009 -1.11737 D53 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D54 2.17815 0.00000 0.00000 0.00026 0.00026 2.17841 D55 -2.07505 0.00000 0.00000 0.00027 0.00027 -2.07478 D56 -2.17867 0.00000 0.00000 0.00026 0.00026 -2.17840 D57 -0.00027 0.00000 0.00000 0.00028 0.00028 0.00000 D58 2.02972 0.00000 0.00000 0.00028 0.00028 2.03000 D59 2.07451 0.00000 0.00000 0.00028 0.00028 2.07479 D60 -2.03028 0.00000 0.00000 0.00029 0.00029 -2.02999 D61 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D62 0.15981 0.00000 0.00000 -0.00003 -0.00003 0.15978 D63 -2.98945 0.00000 0.00000 -0.00004 -0.00004 -2.98948 D64 1.83766 0.00000 0.00000 -0.00002 -0.00002 1.83764 D65 -0.09668 0.00000 0.00000 -0.00001 -0.00001 -0.09669 D66 -2.79985 0.00000 0.00000 0.00009 0.00009 -2.79976 D67 -1.29534 0.00000 0.00000 -0.00001 -0.00001 -1.29534 D68 3.05351 0.00000 0.00000 0.00000 0.00000 3.05352 D69 0.35034 0.00000 0.00000 0.00010 0.00010 0.35044 D70 -0.15983 0.00000 0.00000 0.00005 0.00005 -0.15978 D71 2.98942 0.00000 0.00000 0.00006 0.00006 2.98948 D72 -1.83758 0.00000 0.00000 -0.00005 -0.00005 -1.83763 D73 0.09674 0.00000 0.00000 -0.00006 -0.00006 0.09669 D74 2.79984 0.00000 0.00000 -0.00008 -0.00008 2.79976 D75 1.29541 0.00000 0.00000 -0.00007 -0.00007 1.29535 D76 -3.05345 0.00000 0.00000 -0.00007 -0.00007 -3.05352 D77 -0.35035 0.00000 0.00000 -0.00009 -0.00009 -0.35044 D78 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D79 1.82080 0.00000 0.00000 0.00013 0.00013 1.82093 D80 -1.79688 0.00000 0.00000 0.00005 0.00005 -1.79683 D81 -1.82104 0.00000 0.00000 0.00011 0.00011 -1.82093 D82 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D83 2.66546 0.00000 0.00000 -0.00003 -0.00003 2.66543 D84 1.79669 0.00000 0.00000 0.00013 0.00013 1.79682 D85 -2.66549 0.00000 0.00000 0.00006 0.00006 -2.66543 D86 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-5.350598D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3912 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4031 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,19) 2.2684 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,8) 1.5151 -DE/DX = 0.0 ! ! R10 R(3,18) 2.2683 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0867 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0951 -DE/DX = 0.0 ! ! R13 R(8,10) 1.098 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5582 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0951 -DE/DX = 0.0 ! ! R16 R(11,13) 1.098 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4001 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4795 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2017 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4001 -DE/DX = 0.0 ! ! R21 R(17,18) 1.4795 -DE/DX = 0.0 ! ! R22 R(17,23) 1.2017 -DE/DX = 0.0 ! ! R23 R(18,19) 1.394 -DE/DX = 0.0 ! ! R24 R(18,20) 1.0817 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5088 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.0939 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.7779 -DE/DX = 0.0 ! ! A4 A(1,2,7) 118.9667 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.6032 -DE/DX = 0.0 ! ! A6 A(1,2,19) 98.9822 -DE/DX = 0.0 ! ! A7 A(7,2,11) 116.6235 -DE/DX = 0.0 ! ! A8 A(7,2,19) 98.6417 -DE/DX = 0.0 ! ! A9 A(11,2,19) 94.31 -DE/DX = 0.0 ! ! A10 A(4,3,6) 118.9651 -DE/DX = 0.0 ! ! A11 A(4,3,8) 119.5968 -DE/DX = 0.0 ! ! A12 A(4,3,18) 98.9868 -DE/DX = 0.0 ! ! A13 A(6,3,8) 116.6286 -DE/DX = 0.0 ! ! A14 A(6,3,18) 98.6417 -DE/DX = 0.0 ! ! A15 A(8,3,18) 94.3121 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.51 -DE/DX = 0.0 ! ! A17 A(1,4,14) 119.7777 -DE/DX = 0.0 ! ! A18 A(3,4,14) 120.0933 -DE/DX = 0.0 ! ! A19 A(3,8,9) 110.5365 -DE/DX = 0.0 ! ! A20 A(3,8,10) 106.9929 -DE/DX = 0.0 ! ! A21 A(3,8,11) 112.7736 -DE/DX = 0.0 ! ! A22 A(9,8,10) 105.6914 -DE/DX = 0.0 ! ! A23 A(9,8,11) 111.2 -DE/DX = 0.0 ! ! A24 A(10,8,11) 109.3046 -DE/DX = 0.0 ! ! A25 A(2,11,8) 112.7721 -DE/DX = 0.0 ! ! A26 A(2,11,12) 110.536 -DE/DX = 0.0 ! ! A27 A(2,11,13) 106.9949 -DE/DX = 0.0 ! ! A28 A(8,11,12) 111.2005 -DE/DX = 0.0 ! ! A29 A(8,11,13) 109.3053 -DE/DX = 0.0 ! ! A30 A(12,11,13) 105.6901 -DE/DX = 0.0 ! ! A31 A(16,15,19) 107.4373 -DE/DX = 0.0 ! ! A32 A(16,15,22) 121.7883 -DE/DX = 0.0 ! ! A33 A(19,15,22) 130.7726 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.2835 -DE/DX = 0.0 ! ! A35 A(16,17,18) 107.4377 -DE/DX = 0.0 ! ! A36 A(16,17,23) 121.7884 -DE/DX = 0.0 ! ! A37 A(18,17,23) 130.7721 -DE/DX = 0.0 ! ! A38 A(3,18,17) 97.8683 -DE/DX = 0.0 ! ! A39 A(3,18,19) 107.1441 -DE/DX = 0.0 ! ! A40 A(3,18,20) 89.7563 -DE/DX = 0.0 ! ! A41 A(17,18,19) 107.4957 -DE/DX = 0.0 ! ! A42 A(17,18,20) 120.0201 -DE/DX = 0.0 ! ! A43 A(19,18,20) 126.6739 -DE/DX = 0.0 ! ! A44 A(2,19,15) 97.876 -DE/DX = 0.0 ! ! A45 A(2,19,18) 107.1412 -DE/DX = 0.0 ! ! A46 A(2,19,21) 89.7489 -DE/DX = 0.0 ! ! A47 A(15,19,18) 107.4994 -DE/DX = 0.0 ! ! A48 A(15,19,21) 120.0165 -DE/DX = 0.0 ! ! A49 A(18,19,21) 126.6755 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -169.971 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) 35.3936 -DE/DX = 0.0 ! ! D3 D(4,1,2,19) -64.8198 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) -4.505 -DE/DX = 0.0 ! ! D5 D(5,1,2,11) -159.1403 -DE/DX = 0.0 ! ! D6 D(5,1,2,19) 100.6462 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.001 -DE/DX = 0.0 ! ! D8 D(2,1,4,14) 165.5139 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.5142 -DE/DX = 0.0 ! ! D10 D(5,1,4,14) 0.0008 -DE/DX = 0.0 ! ! D11 D(1,2,11,8) -33.4948 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) -158.6697 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 86.7188 -DE/DX = 0.0 ! ! D14 D(7,2,11,8) 171.2918 -DE/DX = 0.0 ! ! D15 D(7,2,11,12) 46.1169 -DE/DX = 0.0 ! ! D16 D(7,2,11,13) -68.4946 -DE/DX = 0.0 ! ! D17 D(19,2,11,8) 69.3843 -DE/DX = 0.0 ! ! D18 D(19,2,11,12) -55.7906 -DE/DX = 0.0 ! ! D19 D(19,2,11,13) -170.4021 -DE/DX = 0.0 ! ! D20 D(1,2,19,15) -54.7844 -DE/DX = 0.0 ! ! D21 D(1,2,19,18) 56.3365 -DE/DX = 0.0 ! ! D22 D(1,2,19,21) -175.0767 -DE/DX = 0.0 ! ! D23 D(7,2,19,15) 66.5457 -DE/DX = 0.0 ! ! D24 D(7,2,19,18) 177.6665 -DE/DX = 0.0 ! ! D25 D(7,2,19,21) -53.7466 -DE/DX = 0.0 ! ! D26 D(11,2,19,15) -175.6786 -DE/DX = 0.0 ! ! D27 D(11,2,19,18) -64.5578 -DE/DX = 0.0 ! ! D28 D(11,2,19,21) 64.029 -DE/DX = 0.0 ! ! D29 D(6,3,4,1) 169.973 -DE/DX = 0.0 ! ! D30 D(6,3,4,14) 4.5051 -DE/DX = 0.0 ! ! D31 D(8,3,4,1) -35.3976 -DE/DX = 0.0 ! ! D32 D(8,3,4,14) 159.1345 -DE/DX = 0.0 ! ! D33 D(18,3,4,1) 64.8193 -DE/DX = 0.0 ! ! D34 D(18,3,4,14) -100.6486 -DE/DX = 0.0 ! ! D35 D(4,3,8,9) 158.6913 -DE/DX = 0.0 ! ! D36 D(4,3,8,10) -86.6965 -DE/DX = 0.0 ! ! D37 D(4,3,8,11) 33.5157 -DE/DX = 0.0 ! ! D38 D(6,3,8,9) -46.1027 -DE/DX = 0.0 ! ! D39 D(6,3,8,10) 68.5095 -DE/DX = 0.0 ! ! D40 D(6,3,8,11) -171.2784 -DE/DX = 0.0 ! ! D41 D(18,3,8,9) 55.8068 -DE/DX = 0.0 ! ! D42 D(18,3,8,10) 170.419 -DE/DX = 0.0 ! ! D43 D(18,3,8,11) -69.3688 -DE/DX = 0.0 ! ! D44 D(4,3,18,17) 54.7992 -DE/DX = 0.0 ! ! D45 D(4,3,18,19) -56.3155 -DE/DX = 0.0 ! ! D46 D(4,3,18,20) 175.0958 -DE/DX = 0.0 ! ! D47 D(6,3,18,17) -66.5304 -DE/DX = 0.0 ! ! D48 D(6,3,18,19) -177.6451 -DE/DX = 0.0 ! ! D49 D(6,3,18,20) 53.7662 -DE/DX = 0.0 ! ! D50 D(8,3,18,17) 175.6882 -DE/DX = 0.0 ! ! D51 D(8,3,18,19) 64.5735 -DE/DX = 0.0 ! ! D52 D(8,3,18,20) -64.0152 -DE/DX = 0.0 ! ! D53 D(3,8,11,2) -0.0143 -DE/DX = 0.0 ! ! D54 D(3,8,11,12) 124.7988 -DE/DX = 0.0 ! ! D55 D(3,8,11,13) -118.8915 -DE/DX = 0.0 ! ! D56 D(9,8,11,2) -124.8286 -DE/DX = 0.0 ! ! D57 D(9,8,11,12) -0.0156 -DE/DX = 0.0 ! ! D58 D(9,8,11,13) 116.2941 -DE/DX = 0.0 ! ! D59 D(10,8,11,2) 118.8608 -DE/DX = 0.0 ! ! D60 D(10,8,11,12) -116.3262 -DE/DX = 0.0 ! ! D61 D(10,8,11,13) -0.0165 -DE/DX = 0.0 ! ! D62 D(19,15,16,17) 9.1564 -DE/DX = 0.0 ! ! D63 D(22,15,16,17) -171.2826 -DE/DX = 0.0 ! ! D64 D(16,15,19,2) 105.29 -DE/DX = 0.0 ! ! D65 D(16,15,19,18) -5.5394 -DE/DX = 0.0 ! ! D66 D(16,15,19,21) -160.4196 -DE/DX = 0.0 ! ! D67 D(22,15,19,2) -74.2172 -DE/DX = 0.0 ! ! D68 D(22,15,19,18) 174.9534 -DE/DX = 0.0 ! ! D69 D(22,15,19,21) 20.0731 -DE/DX = 0.0 ! ! D70 D(15,16,17,18) -9.1578 -DE/DX = 0.0 ! ! D71 D(15,16,17,23) 171.2813 -DE/DX = 0.0 ! ! D72 D(16,17,18,3) -105.2856 -DE/DX = 0.0 ! ! D73 D(16,17,18,19) 5.543 -DE/DX = 0.0 ! ! D74 D(16,17,18,20) 160.4193 -DE/DX = 0.0 ! ! D75 D(23,17,18,3) 74.2216 -DE/DX = 0.0 ! ! D76 D(23,17,18,19) -174.9498 -DE/DX = 0.0 ! ! D77 D(23,17,18,20) -20.0735 -DE/DX = 0.0 ! ! D78 D(3,18,19,2) -0.0111 -DE/DX = 0.0 ! ! D79 D(3,18,19,15) 104.3244 -DE/DX = 0.0 ! ! D80 D(3,18,19,21) -102.9535 -DE/DX = 0.0 ! ! D81 D(17,18,19,2) -104.3378 -DE/DX = 0.0 ! ! D82 D(17,18,19,15) -0.0022 -DE/DX = 0.0 ! ! D83 D(17,18,19,21) 152.7199 -DE/DX = 0.0 ! ! D84 D(20,18,19,2) 102.9428 -DE/DX = 0.0 ! ! D85 D(20,18,19,15) -152.7216 -DE/DX = 0.0 ! ! 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 26 minutes 10.1 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:29:42 2013.