Entering Link 1 = C:\G03W\l1.exe PID= 1884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\endo TS opt+freq.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ---------------- endo TS opt+freq ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03556 -0.75168 -0.7558 C -1.00366 0.69417 -0.85323 C 0.00152 1.39275 -0.30132 C 1.13656 0.74095 0.39662 C 0.87996 -0.69772 0.81658 C -0.14578 -1.40329 0.01019 H 0.04826 2.48989 -0.37001 H 2.02678 0.77564 -0.29213 H 1.84694 -1.26765 0.77022 H -0.15675 -2.49959 0.10276 H -1.82791 1.18493 -1.39099 H -1.80916 -1.28209 -1.32992 H 0.54368 -0.71849 1.89109 H 1.40887 1.34169 1.30605 C 0.56435 -0.62254 -1.71404 C 0.51035 0.69966 -1.97454 O 2.77393 0.18325 -1.57354 H -0.22996 -1.36877 -1.6767 H -0.34057 1.33962 -2.2103 C 1.90299 1.24404 -1.89289 O 2.401 2.34442 -2.03693 C 1.99399 -0.9843 -1.45386 O 2.57901 -2.01451 -1.17813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.3703 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.6425 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1003 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1234 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1003 calculate D2E/DX2 analytically ! ! R17 R(8,17) 1.5972 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.3487 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4975 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4975 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4092 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4092 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2164 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2164 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.519 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 117.4829 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 113.0214 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 121.9981 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 77.013 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 81.1135 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5171 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 117.485 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 121.9979 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.5211 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 121.6619 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 115.7873 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.6189 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 107.6738 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.3538 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.3586 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.8613 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.6804 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.6215 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 108.8664 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.3531 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 109.3585 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6652 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.6819 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 122.5146 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 121.663 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 115.7925 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 130.4148 calculate D2E/DX2 analytically ! ! A29 A(16,15,22) 107.976 calculate D2E/DX2 analytically ! ! A30 A(18,15,22) 121.6092 calculate D2E/DX2 analytically ! ! A31 A(15,16,19) 130.4148 calculate D2E/DX2 analytically ! ! A32 A(15,16,20) 107.976 calculate D2E/DX2 analytically ! ! A33 A(19,16,20) 121.6092 calculate D2E/DX2 analytically ! ! A34 A(20,17,22) 107.5098 calculate D2E/DX2 analytically ! ! A35 A(1,18,15) 98.2251 calculate D2E/DX2 analytically ! ! A36 A(16,20,17) 108.2691 calculate D2E/DX2 analytically ! ! A37 A(16,20,21) 134.6806 calculate D2E/DX2 analytically ! ! A38 A(17,20,21) 117.0503 calculate D2E/DX2 analytically ! ! A39 A(15,22,17) 108.2691 calculate D2E/DX2 analytically ! ! A40 A(15,22,23) 134.6806 calculate D2E/DX2 analytically ! ! A41 A(17,22,23) 117.0503 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.4141 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -172.5512 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -172.5218 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 7.5129 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -80.6971 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,11) 99.3376 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.6859 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 179.6116 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -178.3812 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) -0.4554 calculate D2E/DX2 analytically ! ! D11 D(18,1,6,5) 110.9505 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,10) -71.1238 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,15) 33.807 calculate D2E/DX2 analytically ! ! D14 D(6,1,18,15) -84.1139 calculate D2E/DX2 analytically ! ! D15 D(12,1,18,15) 149.9793 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 1.6267 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 179.5617 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,4) -178.4097 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,7) -0.4746 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -18.0027 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 103.9147 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -140.5405 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) 163.9492 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -74.1334 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,14) 41.4114 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 24.9237 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) 147.7394 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -96.0579 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -96.0713 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) 26.7444 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,13) 142.9471 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 147.7275 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,9) -89.4568 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) 26.7459 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -18.0603 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) 163.9005 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) -140.6102 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,10) 41.3506 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 103.8455 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,10) -74.1937 calculate D2E/DX2 analytically ! ! D41 D(18,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D42 D(18,15,16,20) 179.9708 calculate D2E/DX2 analytically ! ! D43 D(22,15,16,19) -179.9708 calculate D2E/DX2 analytically ! ! D44 D(22,15,16,20) 0.0 calculate D2E/DX2 analytically ! ! D45 D(16,15,18,1) -55.3943 calculate D2E/DX2 analytically ! ! D46 D(22,15,18,1) 124.5731 calculate D2E/DX2 analytically ! ! D47 D(16,15,22,17) -0.006 calculate D2E/DX2 analytically ! ! D48 D(16,15,22,23) 179.9827 calculate D2E/DX2 analytically ! ! D49 D(18,15,22,17) -179.9799 calculate D2E/DX2 analytically ! ! D50 D(18,15,22,23) 0.0088 calculate D2E/DX2 analytically ! ! D51 D(15,16,20,17) 0.006 calculate D2E/DX2 analytically ! ! D52 D(15,16,20,21) -179.9827 calculate D2E/DX2 analytically ! ! D53 D(19,16,20,17) 179.9799 calculate D2E/DX2 analytically ! ! D54 D(19,16,20,21) -0.0088 calculate D2E/DX2 analytically ! ! D55 D(22,17,20,16) -0.0097 calculate D2E/DX2 analytically ! ! D56 D(22,17,20,21) 179.9813 calculate D2E/DX2 analytically ! ! D57 D(20,17,22,15) 0.0097 calculate D2E/DX2 analytically ! ! D58 D(20,17,22,23) -179.9813 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 135 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 -1.035559 -0.751684 -0.755796 2 6 0 -1.003662 0.694170 -0.853234 3 6 0 0.001520 1.392751 -0.301317 4 6 0 1.136561 0.740954 0.396625 5 6 0 0.879960 -0.697716 0.816575 6 6 0 -0.145782 -1.403294 0.010187 7 1 0 0.048256 2.489887 -0.370011 8 1 0 2.026779 0.775638 -0.292129 9 1 0 1.846944 -1.267650 0.770220 10 1 0 -0.156750 -2.499593 0.102765 11 1 0 -1.827907 1.184932 -1.390989 12 1 0 -1.809164 -1.282091 -1.329918 13 1 0 0.543680 -0.718493 1.891093 14 1 0 1.408872 1.341689 1.306052 15 6 0 0.564347 -0.622535 -1.714036 16 6 0 0.510349 0.699664 -1.974536 17 8 0 2.773926 0.183247 -1.573539 18 1 0 -0.229957 -1.368772 -1.676695 19 1 0 -0.340565 1.339618 -2.210301 20 6 0 1.902986 1.244036 -1.892887 21 8 0 2.400998 2.344415 -2.036925 22 6 0 1.993989 -0.984302 -1.453861 23 8 0 2.579013 -2.014505 -1.178133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449484 0.000000 3 C 2.425012 1.342765 0.000000 4 C 2.876482 2.478889 1.483334 0.000000 5 C 2.478805 2.876394 2.528121 1.520518 0.000000 6 C 1.342769 2.425038 2.817198 2.528149 1.483324 7 H 3.439661 2.136501 1.100278 2.197932 3.501505 8 H 3.453348 3.083026 2.117212 1.126088 2.171449 9 H 3.302085 3.822341 3.410501 2.163032 1.123401 10 H 2.136497 3.439668 3.916462 3.501450 2.197966 11 H 2.186725 1.099731 2.139480 3.490093 3.968658 12 H 1.099733 2.186702 3.389893 3.968747 3.490031 13 H 3.082388 3.452711 3.091593 2.171388 1.126102 14 H 3.822129 3.301835 2.137026 1.123429 2.162987 15 C 1.869386 2.221113 2.524665 2.577096 2.551325 16 C 2.445725 1.884032 1.881207 2.452804 3.143180 17 O 4.006866 3.879440 3.281415 2.621745 3.174247 18 H 1.370346 2.352113 3.093745 3.258370 2.810450 19 H 2.640482 1.642538 1.940120 3.055546 3.847388 20 C 3.729735 3.135575 2.484106 2.466245 3.486857 21 O 4.799693 3.964359 3.110546 3.176800 4.439661 22 C 3.117622 3.487683 3.308878 2.671327 2.545205 23 O 3.852041 4.503114 4.361385 3.486128 2.932503 6 7 8 9 10 6 C 0.000000 7 H 3.916512 0.000000 8 H 3.091789 2.619021 0.000000 9 H 2.137055 4.319084 2.309968 0.000000 10 H 1.100255 5.016021 3.956119 2.444989 0.000000 11 H 3.389949 2.503056 4.029096 4.918385 4.312748 12 H 2.139488 4.312685 4.475009 4.216386 2.503070 13 H 2.117101 3.956228 3.032898 1.804557 2.619358 14 H 3.410447 2.445163 1.804552 2.699569 4.319088 15 C 2.021586 3.429275 2.472937 2.869278 2.709999 16 C 2.965141 2.448046 2.266235 3.631872 3.872395 17 O 3.681032 3.768069 1.597237 2.908196 4.312365 18 H 1.689333 4.083391 3.407106 3.211096 2.109643 19 H 3.534413 2.204760 3.098673 4.523997 4.485934 20 C 3.850649 2.703945 1.672468 3.661127 4.715920 21 O 4.972131 2.887068 2.376009 4.608043 5.880882 22 C 2.626330 4.126815 2.109048 2.246874 3.056938 23 O 3.034829 5.229469 2.979071 2.211289 3.059479 11 12 13 14 15 11 H 0.000000 12 H 2.467850 0.000000 13 H 4.474317 4.028452 0.000000 14 H 4.216081 4.918161 2.309801 0.000000 15 C 3.015655 2.493213 3.606465 3.700316 0.000000 16 C 2.458343 3.118176 4.117689 3.461473 1.348698 17 O 4.713127 4.817809 4.217915 3.390782 2.356113 18 H 3.025967 1.619155 3.708165 4.350763 1.090496 19 H 1.705105 3.131328 4.673236 3.927502 2.217023 20 C 3.764964 4.525296 4.474119 3.238348 2.303917 21 O 4.432298 5.601506 5.316048 3.628398 3.504332 22 C 4.395045 3.816806 3.655512 3.656463 1.497479 23 O 5.450014 4.451468 3.904149 4.336410 2.506722 16 17 18 19 20 16 C 0.000000 17 O 2.356113 0.000000 18 H 2.217023 3.382708 0.000000 19 H 1.090496 3.382708 2.762670 0.000000 20 C 1.497479 1.409183 3.379786 2.267908 0.000000 21 O 2.506722 2.241529 4.565025 2.925038 1.216387 22 C 2.303917 1.409183 2.267908 3.379786 2.272998 23 O 3.504332 2.241529 2.925038 4.565025 3.403819 21 22 23 21 O 0.000000 22 C 3.403819 0.000000 23 O 4.446280 1.216387 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 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 1.962685 -0.641038 -0.711803 2 6 0 1.076119 -1.742688 -0.393413 3 6 0 0.203156 -1.643814 0.622056 4 6 0 0.068905 -0.414646 1.441448 5 6 0 1.246230 0.542721 1.344865 6 6 0 2.030053 0.433747 0.090275 7 1 0 -0.483255 -2.465479 0.875666 8 1 0 -0.869862 0.113892 1.113674 9 1 0 0.869116 1.594854 1.458142 10 1 0 2.700866 1.277593 -0.129941 11 1 0 1.150606 -2.649114 -1.011678 12 1 0 2.567250 -0.724229 -1.626676 13 1 0 1.949621 0.357136 2.204460 14 1 0 -0.080388 -0.699265 2.517923 15 6 0 0.355746 0.259849 -1.029220 16 6 0 -0.468838 -0.801825 -0.920156 17 8 0 -1.601510 1.032259 0.030873 18 1 0 1.356341 0.336993 -1.455881 19 1 0 -0.332736 -1.837738 -1.232474 20 6 0 -1.726141 -0.343368 -0.248254 21 8 0 -2.764480 -0.883256 0.083365 22 6 0 -0.336446 1.445901 -0.432063 23 8 0 -0.046056 2.616787 -0.276191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3063038 1.0866881 0.7975563 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 451.7157213553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 41.025071 Diff= 0.367D+02 RMSDP= 0.188D+00. It= 2 PL= 0.821D-01 DiagD=T ESCF= 12.090091 Diff=-0.289D+02 RMSDP= 0.107D-01. It= 3 PL= 0.425D-01 DiagD=F ESCF= 9.448322 Diff=-0.264D+01 RMSDP= 0.653D-02. It= 4 PL= 0.131D-01 DiagD=F ESCF= 8.775586 Diff=-0.673D+00 RMSDP= 0.149D-02. It= 5 PL= 0.742D-02 DiagD=F ESCF= 8.940318 Diff= 0.165D+00 RMSDP= 0.765D-03. It= 6 PL= 0.493D-02 DiagD=F ESCF= 8.930193 Diff=-0.101D-01 RMSDP= 0.116D-02. It= 7 PL= 0.129D-02 DiagD=F ESCF= 8.915462 Diff=-0.147D-01 RMSDP= 0.208D-03. It= 8 PL= 0.978D-03 DiagD=F ESCF= 8.922363 Diff= 0.690D-02 RMSDP= 0.147D-03. It= 9 PL= 0.662D-03 DiagD=F ESCF= 8.922033 Diff=-0.330D-03 RMSDP= 0.358D-03. It= 10 PL= 0.374D-03 DiagD=F ESCF= 8.920831 Diff=-0.120D-02 RMSDP= 0.600D-04. It= 11 PL= 0.128D-03 DiagD=F ESCF= 8.921548 Diff= 0.717D-03 RMSDP= 0.307D-04. It= 12 PL= 0.119D-03 DiagD=F ESCF= 8.921534 Diff=-0.140D-04 RMSDP= 0.664D-04. It= 13 PL= 0.668D-04 DiagD=F ESCF= 8.921492 Diff=-0.416D-04 RMSDP= 0.146D-04. 4-point extrapolation. It= 14 PL= 0.321D-04 DiagD=F ESCF= 8.921513 Diff= 0.210D-04 RMSDP= 0.825D-05. It= 15 PL= 0.418D-04 DiagD=F ESCF= 8.921515 Diff= 0.180D-05 RMSDP= 0.286D-04. It= 16 PL= 0.132D-04 DiagD=F ESCF= 8.921505 Diff=-0.101D-04 RMSDP= 0.219D-05. It= 17 PL= 0.996D-05 DiagD=F ESCF= 8.921511 Diff= 0.565D-05 RMSDP= 0.922D-06. It= 18 PL= 0.376D-05 DiagD=F ESCF= 8.921511 Diff=-0.106D-07 RMSDP= 0.526D-06. It= 19 PL= 0.204D-05 DiagD=F ESCF= 8.921511 Diff=-0.351D-08 RMSDP= 0.176D-06. It= 20 PL= 0.107D-05 DiagD=F ESCF= 8.921511 Diff= 0.380D-09 RMSDP= 0.983D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 61 J= 59 Difference= 1.5591757045D-04 Max difference between analytic and numerical forces: I= 68 Difference= 1.5286903324D-04 Energy= 0.327865895937 NIter= 21. Dipole moment= 1.811862 -1.251088 -0.140395 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.68918 -1.49713 -1.45430 -1.37645 -1.27837 Alpha occ. eigenvalues -- -1.24513 -1.15376 -0.95452 -0.94356 -0.88072 Alpha occ. eigenvalues -- -0.81212 -0.80481 -0.71385 -0.70217 -0.67015 Alpha occ. eigenvalues -- -0.65032 -0.62699 -0.60004 -0.59245 -0.57150 Alpha occ. eigenvalues -- -0.56278 -0.55511 -0.54308 -0.52264 -0.51738 Alpha occ. eigenvalues -- -0.48477 -0.47138 -0.45925 -0.45371 -0.43394 Alpha occ. eigenvalues -- -0.42924 -0.42104 -0.33872 -0.31700 Alpha virt. eigenvalues -- -0.03370 -0.01515 0.03129 0.05035 0.05684 Alpha virt. eigenvalues -- 0.06613 0.09221 0.10139 0.10499 0.10676 Alpha virt. eigenvalues -- 0.11797 0.12445 0.12630 0.12926 0.13607 Alpha virt. eigenvalues -- 0.14775 0.14843 0.15159 0.15339 0.15659 Alpha virt. eigenvalues -- 0.15825 0.16113 0.16965 0.17365 0.18067 Alpha virt. eigenvalues -- 0.19429 0.22312 0.23075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135087 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157682 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083342 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.219257 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156913 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.079066 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850434 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850575 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872093 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849614 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.855010 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850658 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.899429 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891864 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.359840 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.199726 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.268319 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.767769 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.816601 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.647648 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.262471 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.648725 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.277877 Mulliken atomic charges: 1 1 C -0.135087 2 C -0.157682 3 C -0.083342 4 C -0.219257 5 C -0.156913 6 C -0.079066 7 H 0.149566 8 H 0.149425 9 H 0.127907 10 H 0.150386 11 H 0.144990 12 H 0.149342 13 H 0.100571 14 H 0.108136 15 C -0.359840 16 C -0.199726 17 O -0.268319 18 H 0.232231 19 H 0.183399 20 C 0.352352 21 O -0.262471 22 C 0.351275 23 O -0.277877 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.014255 2 C -0.012691 3 C 0.066224 4 C 0.038305 5 C 0.071565 6 C 0.071319 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.127609 16 C -0.016327 17 O -0.268319 18 H 0.000000 19 H 0.000000 20 C 0.352352 21 O -0.262471 22 C 0.351275 23 O -0.277877 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.392126 2 C -0.178236 3 C -0.123497 4 C -0.150431 5 C -0.082952 6 C -0.051083 7 H 0.133265 8 H 0.187591 9 H 0.093257 10 H 0.138734 11 H 0.136891 12 H 0.137740 13 H 0.061972 14 H 0.073984 15 C -0.310295 16 C -0.145129 17 O -0.841793 18 H 0.229393 19 H 0.141099 20 C 1.199833 21 O -0.727090 22 C 1.188738 23 O -0.719765 Sum of APT charges= 0.00010 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.254386 2 C -0.041345 3 C 0.009768 4 C 0.111144 5 C 0.072276 6 C 0.087650 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.080902 16 C -0.004030 17 O -0.841793 18 H 0.000000 19 H 0.000000 20 C 1.199833 21 O -0.727090 22 C 1.188738 23 O -0.719765 Sum of APT charges= 0.00010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.141496579 0.051332954 0.080999298 2 6 -0.147586250 -0.019384333 0.083121778 3 6 0.022752286 0.039427873 0.070372799 4 6 -0.014979470 0.005463247 0.063890496 5 6 -0.006529550 0.003543319 0.025586586 6 6 0.008215936 -0.025765208 0.105732266 7 1 -0.001573332 0.005750606 0.005024391 8 1 -0.001609061 0.019567443 0.075300263 9 1 0.000887712 -0.001248257 0.007600047 10 1 0.001074203 -0.003927908 0.001241082 11 1 -0.014436866 0.000875151 0.005846771 12 1 -0.019603349 -0.001571880 0.002787329 13 1 0.000111693 0.000014054 0.001101969 14 1 -0.000077348 -0.000279251 0.001646727 15 6 0.142169965 -0.071456887 -0.115238500 16 6 0.066284713 0.054066582 -0.090997004 17 8 0.038141178 -0.019446151 -0.045693938 18 1 0.043897786 -0.048926771 -0.111003780 19 1 0.016754062 0.016218109 -0.078728746 20 6 0.002715492 0.011178507 -0.050087781 21 8 0.004253800 0.007700972 -0.004090165 22 6 -0.009203808 -0.014535855 -0.032591595 23 8 0.009836786 -0.008596317 -0.001820294 ------------------------------------------------------------------- Cartesian Forces: Max 0.147586250 RMS 0.050342348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.295475250 RMS 0.052557122 Search for a saddle point. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.13027 0.00103 0.00243 0.01079 0.01438 Eigenvalues --- 0.01832 0.02023 0.02409 0.02503 0.02732 Eigenvalues --- 0.02949 0.03870 0.04038 0.04163 0.04773 Eigenvalues --- 0.04966 0.05840 0.07019 0.08145 0.08410 Eigenvalues --- 0.08841 0.09206 0.09447 0.09777 0.11216 Eigenvalues --- 0.11766 0.12088 0.12455 0.12618 0.13723 Eigenvalues --- 0.15636 0.17260 0.20038 0.20545 0.22672 Eigenvalues --- 0.26619 0.28124 0.30075 0.31423 0.31962 Eigenvalues --- 0.32490 0.32986 0.33699 0.35711 0.35847 Eigenvalues --- 0.36418 0.37364 0.37556 0.39218 0.40260 Eigenvalues --- 0.41685 0.43038 0.44105 0.49647 0.55632 Eigenvalues --- 0.67201 0.71024 0.74590 0.85378 1.01788 Eigenvalues --- 1.19224 1.20530 3.264911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.20840 -0.07291 0.00024 -0.02121 -0.12737 R6 R7 R8 R9 R10 1 0.00569 0.12991 -0.04206 -0.01680 0.03109 R11 R12 R13 R14 R15 1 0.00175 0.00275 -0.01329 -0.00517 0.00046 R16 R17 R18 R19 R20 1 -0.01166 0.01864 -0.19814 0.01384 0.03175 R21 R22 R23 R24 R25 1 -0.01725 0.00109 0.01378 0.00359 -0.00178 R26 A1 A2 A3 A4 1 -0.00838 -0.00214 0.01487 -0.00689 -0.01263 A5 A6 A7 A8 A9 1 0.13249 -0.04605 0.07067 -0.05786 -0.01286 A10 A11 A12 A13 A14 1 -0.09391 0.02595 0.06277 0.02638 0.01529 A15 A16 A17 A18 A19 1 -0.03259 0.02059 -0.04350 0.01422 0.06344 A20 A21 A22 A23 A24 1 0.01502 -0.05689 -0.02594 -0.00418 0.00441 A25 A26 A27 A28 A29 1 -0.07745 0.04900 0.03153 0.06303 0.03351 A30 A31 A32 A33 A34 1 -0.09662 0.02397 0.02445 -0.04858 -0.02922 A35 A36 A37 A38 A39 1 0.04334 -0.00630 0.00644 -0.00014 -0.02245 A40 A41 D1 D2 D3 1 0.00855 0.01389 0.00043 0.10385 -0.10478 D4 D5 D6 D7 D8 1 -0.00136 -0.15765 -0.05423 -0.16794 -0.06068 D9 D10 D11 D12 D13 1 -0.05786 0.04940 -0.10381 0.00345 -0.14466 D14 D15 D16 D17 D18 1 -0.19010 -0.14700 0.18728 0.00802 0.07909 D19 D20 D21 D22 D23 1 -0.10017 -0.19148 -0.13633 -0.12823 -0.02154 D24 D25 D26 D27 D28 1 0.03360 0.04170 0.05914 0.08134 0.06352 D29 D30 D31 D32 D33 1 0.00590 0.02809 0.01028 0.00184 0.02403 D34 D35 D36 D37 D38 1 0.00621 0.14736 0.04546 0.10261 0.00071 D39 D40 D41 D42 D43 1 0.11318 0.01128 0.09347 -0.26222 0.28237 D44 D45 D46 D47 D48 1 -0.07332 -0.02860 -0.23954 0.03276 -0.00392 D49 D50 D51 D52 D53 1 0.20158 0.16490 0.09094 0.09935 -0.22702 D54 D55 D56 D57 D58 1 -0.21861 -0.06858 -0.07530 0.02500 0.05429 RFO step: Lambda0=5.465615716D-02 Lambda=-3.17857039D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.351 Iteration 1 RMS(Cart)= 0.03666772 RMS(Int)= 0.00071558 Iteration 2 RMS(Cart)= 0.00074271 RMS(Int)= 0.00035874 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00035874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73913 0.06206 0.00000 -0.03742 -0.03725 2.70188 R2 2.53747 0.09516 0.00000 0.02454 0.02460 2.56207 R3 2.07819 0.01309 0.00000 0.00087 0.00087 2.07907 R4 2.58958 0.29548 0.00000 0.15821 0.15828 2.74786 R5 2.53746 0.11621 0.00000 0.03903 0.03901 2.57647 R6 2.07819 0.00835 0.00000 -0.00086 -0.00086 2.07733 R7 3.10395 0.15625 0.00000 0.06685 0.06711 3.17106 R8 2.80310 0.06931 0.00000 0.01230 0.01221 2.81531 R9 2.07922 0.00535 0.00000 0.00362 0.00362 2.08284 R10 2.87336 -0.01459 0.00000 -0.00416 -0.00417 2.86919 R11 2.12800 0.11164 0.00000 0.02621 0.02599 2.15399 R12 2.12297 0.00116 0.00000 -0.00134 -0.00134 2.12164 R13 2.80308 -0.00583 0.00000 0.00165 0.00172 2.80480 R14 2.12292 0.00108 0.00000 0.00216 0.00216 2.12508 R15 2.12802 0.00102 0.00000 -0.00024 -0.00024 2.12778 R16 2.07918 0.00401 0.00000 0.00383 0.00383 2.08301 R17 3.01834 0.18652 0.00000 0.09018 0.08993 3.10827 R18 2.54867 0.02158 0.00000 0.03721 0.03714 2.58581 R19 2.06074 0.08098 0.00000 0.02102 0.02091 2.08165 R20 2.82983 -0.01863 0.00000 -0.01868 -0.01865 2.81118 R21 2.06074 -0.00126 0.00000 0.01110 0.01109 2.07183 R22 2.82983 -0.02573 0.00000 -0.01106 -0.01096 2.81887 R23 2.66297 0.00038 0.00000 -0.00010 -0.00009 2.66288 R24 2.66297 0.04171 0.00000 0.00551 0.00543 2.66840 R25 2.29864 0.00919 0.00000 0.00111 0.00111 2.29975 R26 2.29864 0.01160 0.00000 0.00245 0.00245 2.30109 A1 2.10345 -0.01762 0.00000 -0.00375 -0.00396 2.09949 A2 2.05046 0.03473 0.00000 -0.00151 -0.00148 2.04898 A3 1.97260 -0.02467 0.00000 -0.00889 -0.00893 1.96366 A4 2.12927 -0.01707 0.00000 0.00524 0.00527 2.13454 A5 1.34413 0.06497 0.00000 -0.01978 -0.01958 1.32455 A6 1.41570 -0.01573 0.00000 0.01459 0.01439 1.43009 A7 2.10342 -0.05370 0.00000 -0.01980 -0.01991 2.08351 A8 2.05050 0.02254 0.00000 0.01701 0.01690 2.06740 A9 2.12926 0.03116 0.00000 0.00281 0.00271 2.13198 A10 2.13840 0.02185 0.00000 0.02464 0.02425 2.16264 A11 2.12340 -0.01056 0.00000 -0.00761 -0.00776 2.11565 A12 2.02087 -0.01139 0.00000 -0.01584 -0.01598 2.00489 A13 2.00048 0.00447 0.00000 -0.00873 -0.00900 1.99147 A14 1.87926 0.02839 0.00000 -0.00076 -0.00073 1.87853 A15 1.90858 -0.00724 0.00000 0.00693 0.00702 1.91560 A16 1.90867 -0.03155 0.00000 -0.00434 -0.00430 1.90436 A17 1.89999 -0.00723 0.00000 0.00857 0.00870 1.90869 A18 1.86192 0.01424 0.00000 -0.00140 -0.00146 1.86047 A19 2.00052 -0.00761 0.00000 -0.01329 -0.01344 1.98708 A20 1.90008 -0.00052 0.00000 -0.00322 -0.00323 1.89685 A21 1.90857 0.00572 0.00000 0.01292 0.01298 1.92155 A22 1.90867 -0.00286 0.00000 0.00139 0.00136 1.91003 A23 1.87911 0.00900 0.00000 0.00351 0.00359 1.88270 A24 1.86195 -0.00345 0.00000 -0.00036 -0.00038 1.86157 A25 2.13828 0.04230 0.00000 0.02130 0.02115 2.15943 A26 2.12342 -0.01993 0.00000 -0.01371 -0.01372 2.10970 A27 2.02096 -0.02228 0.00000 -0.00819 -0.00820 2.01276 A28 2.27617 -0.15321 0.00000 -0.04970 -0.04999 2.22618 A29 1.88454 0.00059 0.00000 -0.00314 -0.00302 1.88152 A30 2.12248 0.15261 0.00000 0.05285 0.05273 2.17521 A31 2.27617 -0.08616 0.00000 -0.04219 -0.04288 2.23328 A32 1.88454 0.03336 0.00000 0.00122 0.00084 1.88537 A33 2.12248 0.05279 0.00000 0.04100 0.04039 2.16287 A34 1.87640 0.04149 0.00000 0.01174 0.01148 1.88788 A35 1.71435 0.06396 0.00000 0.02259 0.02329 1.73765 A36 1.88965 -0.04017 0.00000 -0.00711 -0.00710 1.88256 A37 2.35062 0.02019 0.00000 0.00534 0.00529 2.35591 A38 2.04291 0.01997 0.00000 0.00177 0.00172 2.04463 A39 1.88965 -0.03525 0.00000 -0.00270 -0.00277 1.88688 A40 2.35062 0.02246 0.00000 0.00568 0.00567 2.35629 A41 2.04291 0.01278 0.00000 -0.00298 -0.00299 2.03992 D1 0.12940 0.03196 0.00000 0.00749 0.00743 0.13683 D2 -3.01159 0.03072 0.00000 -0.01867 -0.01864 -3.03023 D3 -3.01107 -0.00969 0.00000 0.02622 0.02604 -2.98503 D4 0.13113 -0.01093 0.00000 0.00006 -0.00003 0.13110 D5 -1.40843 -0.02657 0.00000 0.03846 0.03802 -1.37041 D6 1.73377 -0.02781 0.00000 0.01230 0.01194 1.74571 D7 0.02942 -0.02492 0.00000 0.03274 0.03266 0.06208 D8 3.13481 -0.02225 0.00000 0.01155 0.01148 -3.13689 D9 -3.11334 0.01869 0.00000 0.01315 0.01310 -3.10024 D10 -0.00795 0.02136 0.00000 -0.00805 -0.00807 -0.01602 D11 1.93645 -0.01757 0.00000 0.01180 0.01197 1.94843 D12 -1.24134 -0.01490 0.00000 -0.00940 -0.00920 -1.25054 D13 0.59004 -0.10136 0.00000 0.03836 0.03841 0.62846 D14 -1.46806 -0.10639 0.00000 0.04921 0.04906 -1.41901 D15 2.61763 -0.07069 0.00000 0.04219 0.04212 2.65975 D16 0.02839 -0.01430 0.00000 -0.04500 -0.04502 -0.01663 D17 3.13394 -0.01801 0.00000 -0.00418 -0.00399 3.12995 D18 -3.11384 -0.01300 0.00000 -0.01763 -0.01794 -3.13177 D19 -0.00828 -0.01672 0.00000 0.02319 0.02309 0.01481 D20 -0.31421 -0.01779 0.00000 0.03940 0.03951 -0.27470 D21 1.81365 -0.03437 0.00000 0.02750 0.02762 1.84127 D22 -2.45289 -0.00594 0.00000 0.02906 0.02916 -2.42374 D23 2.86145 -0.01424 0.00000 0.00071 0.00074 2.86219 D24 -1.29387 -0.03082 0.00000 -0.01119 -0.01115 -1.30503 D25 0.72277 -0.00240 0.00000 -0.00964 -0.00961 0.71316 D26 0.43500 0.02258 0.00000 -0.00737 -0.00741 0.42759 D27 2.57854 0.01311 0.00000 -0.01736 -0.01734 2.56119 D28 -1.67653 0.01187 0.00000 -0.01245 -0.01241 -1.68894 D29 -1.67676 0.00626 0.00000 0.00282 0.00276 -1.67400 D30 0.46678 -0.00321 0.00000 -0.00717 -0.00717 0.45960 D31 2.49490 -0.00445 0.00000 -0.00225 -0.00224 2.49266 D32 2.57833 0.01074 0.00000 0.00210 0.00204 2.58037 D33 -1.56131 0.00127 0.00000 -0.00789 -0.00789 -1.56921 D34 0.46680 0.00003 0.00000 -0.00297 -0.00296 0.46385 D35 -0.31521 -0.00905 0.00000 -0.03566 -0.03567 -0.35088 D36 2.86060 -0.01152 0.00000 -0.01547 -0.01542 2.84519 D37 -2.45411 -0.00078 0.00000 -0.02307 -0.02309 -2.47720 D38 0.72170 -0.00326 0.00000 -0.00288 -0.00284 0.71886 D39 1.81245 -0.00010 0.00000 -0.02527 -0.02531 1.78714 D40 -1.29492 -0.00257 0.00000 -0.00508 -0.00506 -1.29998 D41 0.00000 -0.00077 0.00000 -0.02319 -0.02230 -0.02230 D42 3.14108 -0.03145 0.00000 0.03999 0.03884 -3.10326 D43 -3.14108 0.02246 0.00000 -0.04962 -0.04752 3.09458 D44 0.00000 -0.00823 0.00000 0.01356 0.01362 0.01362 D45 -0.96681 -0.05593 0.00000 -0.00617 -0.00540 -0.97221 D46 2.17421 -0.08192 0.00000 0.02333 0.02377 2.19798 D47 -0.00010 0.03211 0.00000 0.00593 0.00597 0.00587 D48 3.14129 -0.01026 0.00000 -0.00952 -0.00934 3.13195 D49 -3.14124 0.05297 0.00000 -0.01767 -0.01830 3.12365 D50 0.00015 0.01060 0.00000 -0.03311 -0.03361 -0.03346 D51 0.00010 -0.01822 0.00000 -0.02881 -0.02877 -0.02866 D52 -3.14129 0.01561 0.00000 -0.01312 -0.01364 3.12826 D53 3.14124 -0.04570 0.00000 0.02765 0.02930 -3.11265 D54 -0.00015 -0.01187 0.00000 0.04334 0.04443 0.04427 D55 -0.00017 0.03804 0.00000 0.03197 0.03220 0.03203 D56 3.14127 0.01103 0.00000 0.01945 0.02017 -3.12175 D57 0.00017 -0.04293 0.00000 -0.02391 -0.02413 -0.02396 D58 -3.14127 -0.00910 0.00000 -0.01158 -0.01199 3.12993 Item Value Threshold Converged? Maximum Force 0.295475 0.000450 NO RMS Force 0.052557 0.000300 NO Maximum Displacement 0.140536 0.001800 NO RMS Displacement 0.036785 0.001200 NO Predicted change in Energy=-8.372611D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.081468 -0.730834 -0.737035 2 6 0 -1.053770 0.695461 -0.832763 3 6 0 -0.007011 1.381847 -0.292346 4 6 0 1.127784 0.736820 0.425761 5 6 0 0.861412 -0.698224 0.844049 6 6 0 -0.164225 -1.383467 0.018539 7 1 0 0.050573 2.480565 -0.358163 8 1 0 2.033205 0.761918 -0.266210 9 1 0 1.826743 -1.272929 0.794559 10 1 0 -0.173927 -2.483007 0.095637 11 1 0 -1.872206 1.200648 -1.365075 12 1 0 -1.855816 -1.261797 -1.310526 13 1 0 0.520459 -0.731638 1.916638 14 1 0 1.398641 1.344018 1.330444 15 6 0 0.616441 -0.644398 -1.721687 16 6 0 0.544091 0.698182 -1.975904 17 8 0 2.805048 0.197696 -1.604629 18 1 0 -0.211333 -1.371105 -1.710352 19 1 0 -0.343099 1.289143 -2.232172 20 6 0 1.928498 1.251778 -1.930556 21 8 0 2.420335 2.353126 -2.092301 22 6 0 2.045076 -0.986621 -1.487431 23 8 0 2.653382 -2.006817 -1.219265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429772 0.000000 3 C 2.411561 1.363408 0.000000 4 C 2.896014 2.518883 1.489798 0.000000 5 C 2.505129 2.902064 2.524331 1.518312 0.000000 6 C 1.355787 2.416184 2.787171 2.516094 1.484235 7 H 3.426098 2.152073 1.102193 2.194440 3.493920 8 H 3.485854 3.139238 2.132482 1.139842 2.176646 9 H 3.331267 3.849687 3.404680 2.159547 1.124544 10 H 2.141747 3.426179 3.887863 3.488655 2.194879 11 H 2.179524 1.099276 2.159290 3.524510 3.994823 12 H 1.100195 2.168500 3.382842 3.988864 3.513280 13 H 3.099703 3.474769 3.102362 2.178974 1.125972 14 H 3.838024 3.333829 2.147263 1.122723 2.167014 15 C 1.964664 2.318407 2.556829 2.603991 2.577966 16 C 2.493858 1.964672 1.898809 2.471878 3.162716 17 O 4.088997 3.966613 3.321442 2.688187 3.252140 18 H 1.454107 2.398031 3.103422 3.286268 2.851054 19 H 2.619338 1.678052 1.970907 3.087582 3.855335 20 C 3.796728 3.226230 2.539064 2.541369 3.555224 21 O 4.859031 4.050148 3.174151 3.259412 4.512553 22 C 3.225492 3.586200 3.353942 2.733491 2.630595 23 O 3.976152 4.603766 4.406803 3.544165 3.029989 6 7 8 9 10 6 C 0.000000 7 H 3.888288 0.000000 8 H 3.084227 2.625459 0.000000 9 H 2.139714 4.309555 2.304009 0.000000 10 H 1.102282 4.989326 3.941053 2.440381 0.000000 11 H 3.392526 2.519750 4.080714 4.946193 4.311281 12 H 2.154693 4.306575 4.506718 4.241786 2.509462 13 H 2.120484 3.964059 3.046955 1.805114 2.620212 14 H 3.406291 2.441397 1.814061 2.705338 4.317851 15 C 2.045495 3.456125 2.470499 2.862058 2.703299 16 C 2.968632 2.457139 2.268166 3.633997 3.863521 17 O 3.735148 3.788443 1.644826 2.979248 4.353316 18 H 1.729577 4.090522 3.416619 3.230785 2.121160 19 H 3.498648 2.255299 3.128865 4.520346 4.435812 20 C 3.888827 2.740245 1.738095 3.716282 4.740703 21 O 5.009763 2.939260 2.452839 4.672749 5.908083 22 C 2.703043 4.156280 2.132817 2.310221 3.109541 23 O 3.140005 5.258584 2.993130 2.297262 3.154266 11 12 13 14 15 11 H 0.000000 12 H 2.463103 0.000000 13 H 4.497579 4.042567 0.000000 14 H 4.240852 4.935230 2.328771 0.000000 15 C 3.118450 2.581141 3.640637 3.725741 0.000000 16 C 2.542455 3.169196 4.146906 3.475528 1.368350 17 O 4.789572 4.892880 4.299108 3.450607 2.347941 18 H 3.080849 1.695917 3.754930 4.382961 1.101562 19 H 1.760074 3.105647 4.694882 3.965968 2.218083 20 C 3.842882 4.585143 4.551639 3.305054 2.315299 21 O 4.503663 5.653699 5.403415 3.711784 3.518031 22 C 4.488231 3.914585 3.738604 3.713512 1.487613 23 O 5.548877 4.571242 4.001166 4.393573 2.501548 16 17 18 19 20 16 C 0.000000 17 O 2.345262 0.000000 18 H 2.218813 3.401597 0.000000 19 H 1.096364 3.390559 2.714144 0.000000 20 C 1.491680 1.409133 3.392179 2.291838 0.000000 21 O 2.504532 2.243146 4.576183 2.964488 1.216976 22 C 2.308706 1.412055 2.299761 3.381881 2.284815 23 O 3.512639 2.243075 2.975212 4.568176 3.413185 21 22 23 21 O 0.000000 22 C 3.414761 0.000000 23 O 4.452595 1.217682 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048615 -0.474066 -0.746801 2 6 0 1.302027 -1.649640 -0.422948 3 6 0 0.414542 -1.614479 0.611468 4 6 0 0.176166 -0.414542 1.461659 5 6 0 1.249907 0.652398 1.343371 6 6 0 1.995691 0.613735 0.060693 7 1 0 -0.184652 -2.499615 0.880411 8 1 0 -0.827729 0.030842 1.156589 9 1 0 0.769831 1.661796 1.466827 10 1 0 2.563833 1.526601 -0.182034 11 1 0 1.448470 -2.549026 -1.037820 12 1 0 2.640034 -0.489454 -1.674386 13 1 0 1.995729 0.545150 2.180068 14 1 0 0.076255 -0.724506 2.536110 15 6 0 0.284504 0.344035 -1.027034 16 6 0 -0.415459 -0.825173 -0.902986 17 8 0 -1.731320 0.860147 0.060582 18 1 0 1.266956 0.491078 -1.503065 19 1 0 -0.136735 -1.820135 -1.269561 20 6 0 -1.713193 -0.517542 -0.234887 21 8 0 -2.685829 -1.169460 0.096796 22 6 0 -0.534651 1.430529 -0.425780 23 8 0 -0.390462 2.628784 -0.264088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2859158 1.0529192 0.7751240 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 447.2481159362 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 21.607095 Diff= 0.173D+02 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 7.793746 Diff=-0.138D+02 RMSDP= 0.567D-02. It= 3 PL= 0.181D-01 DiagD=F ESCF= 6.784270 Diff=-0.101D+01 RMSDP= 0.296D-02. It= 4 PL= 0.470D-02 DiagD=F ESCF= 6.596709 Diff=-0.188D+00 RMSDP= 0.583D-03. It= 5 PL= 0.187D-02 DiagD=F ESCF= 6.644787 Diff= 0.481D-01 RMSDP= 0.361D-03. It= 6 PL= 0.140D-02 DiagD=F ESCF= 6.642527 Diff=-0.226D-02 RMSDP= 0.622D-03. It= 7 PL= 0.492D-03 DiagD=F ESCF= 6.638425 Diff=-0.410D-02 RMSDP= 0.122D-03. It= 8 PL= 0.363D-03 DiagD=F ESCF= 6.640335 Diff= 0.191D-02 RMSDP= 0.945D-04. 3-point extrapolation. It= 9 PL= 0.286D-03 DiagD=F ESCF= 6.640201 Diff=-0.134D-03 RMSDP= 0.303D-03. It= 10 PL= 0.126D-02 DiagD=F ESCF= 6.640161 Diff=-0.404D-04 RMSDP= 0.101D-03. It= 11 PL= 0.310D-03 DiagD=F ESCF= 6.640248 Diff= 0.873D-04 RMSDP= 0.832D-04. It= 12 PL= 0.245D-03 DiagD=F ESCF= 6.640145 Diff=-0.103D-03 RMSDP= 0.317D-03. It= 13 PL= 0.501D-04 DiagD=F ESCF= 6.639294 Diff=-0.851D-03 RMSDP= 0.963D-05. It= 14 PL= 0.555D-04 DiagD=F ESCF= 6.639949 Diff= 0.655D-03 RMSDP= 0.665D-05. It= 15 PL= 0.271D-04 DiagD=F ESCF= 6.639949 Diff=-0.709D-06 RMSDP= 0.113D-04. It= 16 PL= 0.935D-05 DiagD=F ESCF= 6.639947 Diff=-0.138D-05 RMSDP= 0.290D-05. It= 17 PL= 0.883D-05 DiagD=F ESCF= 6.639948 Diff= 0.487D-06 RMSDP= 0.233D-05. 3-point extrapolation. It= 18 PL= 0.722D-05 DiagD=F ESCF= 6.639948 Diff=-0.819D-07 RMSDP= 0.948D-05. It= 19 PL= 0.385D-04 DiagD=F ESCF= 6.639948 Diff=-0.162D-07 RMSDP= 0.245D-05. It= 20 PL= 0.760D-05 DiagD=F ESCF= 6.639948 Diff= 0.366D-07 RMSDP= 0.201D-05. It= 21 PL= 0.622D-05 DiagD=F ESCF= 6.639948 Diff=-0.608D-07 RMSDP= 0.868D-05. It= 22 PL= 0.176D-05 DiagD=F ESCF= 6.639947 Diff=-0.626D-06 RMSDP= 0.140D-06. It= 23 PL= 0.660D-06 DiagD=F ESCF= 6.639948 Diff= 0.509D-06 RMSDP= 0.721D-07. Energy= 0.244018357027 NIter= 24. Dipole moment= 1.958957 -1.022625 -0.154323 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.127175639 0.043301747 0.074548549 2 6 -0.117012827 -0.015369465 0.082080487 3 6 0.020313231 0.026901710 0.045820994 4 6 -0.012041388 0.005575685 0.045794373 5 6 -0.006761716 0.003071906 0.018749884 6 6 0.008991376 -0.018526461 0.076746840 7 1 -0.002304564 0.003846977 0.003919584 8 1 -0.008315993 0.017100259 0.070968227 9 1 0.000284235 -0.001671080 0.004879195 10 1 0.000744485 -0.002848337 0.000746924 11 1 -0.010015739 0.001781576 0.004880315 12 1 -0.013896335 -0.002577283 0.003296158 13 1 0.000122043 0.000595924 0.000686710 14 1 -0.000636466 -0.000387601 0.001115511 15 6 0.113151660 -0.057114825 -0.093252071 16 6 0.051935747 0.041465426 -0.071111322 17 8 0.035720221 -0.015339892 -0.040024692 18 1 0.044606442 -0.035931686 -0.092916302 19 1 0.019881468 0.011434177 -0.070408319 20 6 0.000101548 0.006489136 -0.038302001 21 8 0.003472452 0.005113011 -0.002785222 22 6 -0.008633203 -0.011939499 -0.024792268 23 8 0.007468964 -0.004971405 -0.000641554 ------------------------------------------------------------------- Cartesian Forces: Max 0.127175639 RMS 0.041620272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.240901169 RMS 0.040777337 Search for a saddle point. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.12170 0.00111 0.00247 0.01094 0.01438 Eigenvalues --- 0.01832 0.02038 0.02409 0.02518 0.02774 Eigenvalues --- 0.02949 0.03878 0.04030 0.04179 0.04782 Eigenvalues --- 0.04990 0.05792 0.07038 0.08101 0.08414 Eigenvalues --- 0.08822 0.09184 0.09427 0.09797 0.11187 Eigenvalues --- 0.11766 0.12060 0.12434 0.12612 0.13767 Eigenvalues --- 0.15860 0.17256 0.20045 0.20528 0.22711 Eigenvalues --- 0.26596 0.28149 0.30182 0.31463 0.32043 Eigenvalues --- 0.32540 0.32987 0.33675 0.35740 0.35861 Eigenvalues --- 0.36497 0.37364 0.37546 0.39200 0.40230 Eigenvalues --- 0.41646 0.43031 0.44113 0.49700 0.55611 Eigenvalues --- 0.67209 0.70976 0.74375 0.84850 1.01649 Eigenvalues --- 1.19223 1.20531 3.248561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19380 -0.08039 -0.00139 -0.01462 -0.13177 R6 R7 R8 R9 R10 1 0.00428 0.13434 -0.04070 -0.01670 0.03024 R11 R12 R13 R14 R15 1 -0.00016 0.00291 -0.01372 -0.00484 0.00056 R16 R17 R18 R19 R20 1 -0.01059 0.02362 -0.20210 0.01671 0.02864 R21 R22 R23 R24 R25 1 -0.01050 -0.00381 0.01572 0.00346 -0.00179 R26 A1 A2 A3 A4 1 -0.00812 0.00151 0.01156 -0.01400 -0.01139 A5 A6 A7 A8 A9 1 0.12772 -0.04342 0.07293 -0.05621 -0.01444 A10 A11 A12 A13 A14 1 -0.08891 0.02912 0.06050 0.02576 0.01696 A15 A16 A17 A18 A19 1 -0.03157 0.02156 -0.04344 0.01165 0.06276 A20 A21 A22 A23 A24 1 0.01442 -0.05506 -0.02418 -0.00652 0.00488 A25 A26 A27 A28 A29 1 -0.07480 0.04880 0.03085 0.05990 0.03402 A30 A31 A32 A33 A34 1 -0.08970 0.02377 0.02868 -0.03302 -0.02803 A35 A36 A37 A38 A39 1 0.04390 -0.00828 0.00903 -0.00091 -0.02365 A40 A41 D1 D2 D3 1 0.00861 0.01452 -0.00449 0.09388 -0.09790 D4 D5 D6 D7 D8 1 0.00047 -0.15283 -0.05446 -0.16201 -0.05417 D9 D10 D11 D12 D13 1 -0.06361 0.04423 -0.11036 -0.00252 -0.13301 D14 D15 D16 D17 D18 1 -0.17860 -0.13818 0.18895 0.00725 0.08736 D19 D20 D21 D22 D23 1 -0.09434 -0.19027 -0.13418 -0.12760 -0.01904 D24 D25 D26 D27 D28 1 0.03705 0.04363 0.05613 0.07822 0.06157 D29 D30 D31 D32 D33 1 0.00171 0.02380 0.00716 -0.00006 0.02203 D34 D35 D36 D37 D38 1 0.00538 0.14514 0.04196 0.10108 -0.00209 D39 D40 D41 D42 D43 1 0.11162 0.00844 0.09391 -0.25906 0.27830 D44 D45 D46 D47 D48 1 -0.07467 -0.03421 -0.24967 0.03237 -0.01186 D49 D50 D51 D52 D53 1 0.21260 0.16837 0.09267 0.10687 -0.24501 D54 D55 D56 D57 D58 1 -0.23081 -0.07218 -0.08336 0.02719 0.06224 RFO step: Lambda0=3.940603100D-02 Lambda=-2.38197492D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.371 Iteration 1 RMS(Cart)= 0.03436510 RMS(Int)= 0.00062685 Iteration 2 RMS(Cart)= 0.00060627 RMS(Int)= 0.00033140 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00033140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70188 0.04646 0.00000 -0.03363 -0.03345 2.66843 R2 2.56207 0.06838 0.00000 0.02152 0.02156 2.58362 R3 2.07907 0.00931 0.00000 0.00006 0.00006 2.07913 R4 2.74786 0.24090 0.00000 0.16107 0.16110 2.90896 R5 2.57647 0.08257 0.00000 0.03333 0.03332 2.60978 R6 2.07733 0.00591 0.00000 -0.00083 -0.00083 2.07650 R7 3.17106 0.13210 0.00000 0.07761 0.07792 3.24897 R8 2.81531 0.04793 0.00000 0.00794 0.00788 2.82319 R9 2.08284 0.00348 0.00000 0.00282 0.00282 2.08567 R10 2.86919 -0.00977 0.00000 -0.00347 -0.00347 2.86573 R11 2.15399 0.08274 0.00000 0.01783 0.01761 2.17160 R12 2.12164 0.00054 0.00000 -0.00142 -0.00142 2.12021 R13 2.80480 -0.00458 0.00000 0.00118 0.00123 2.80603 R14 2.12508 0.00088 0.00000 0.00195 0.00195 2.12703 R15 2.12778 0.00060 0.00000 -0.00048 -0.00048 2.12730 R16 2.08301 0.00289 0.00000 0.00305 0.00305 2.08606 R17 3.10827 0.15370 0.00000 0.09792 0.09767 3.20594 R18 2.58581 0.01369 0.00000 0.03477 0.03468 2.62049 R19 2.08165 0.06005 0.00000 0.01317 0.01304 2.09469 R20 2.81118 -0.01521 0.00000 -0.01626 -0.01623 2.79495 R21 2.07183 0.00086 0.00000 0.00937 0.00937 2.08119 R22 2.81887 -0.02029 0.00000 -0.00900 -0.00889 2.80998 R23 2.66288 0.00092 0.00000 -0.00058 -0.00058 2.66230 R24 2.66840 0.03058 0.00000 0.00415 0.00407 2.67247 R25 2.29975 0.00640 0.00000 0.00098 0.00098 2.30073 R26 2.30109 0.00776 0.00000 0.00182 0.00182 2.30291 A1 2.09949 -0.01371 0.00000 -0.00588 -0.00612 2.09337 A2 2.04898 0.02600 0.00000 0.00199 0.00203 2.05102 A3 1.96366 -0.02109 0.00000 -0.01144 -0.01156 1.95210 A4 2.13454 -0.01176 0.00000 0.00355 0.00358 2.13812 A5 1.32455 0.04842 0.00000 -0.01734 -0.01715 1.30740 A6 1.43009 -0.01014 0.00000 0.01325 0.01307 1.44316 A7 2.08351 -0.03736 0.00000 -0.01499 -0.01509 2.06842 A8 2.06740 0.01649 0.00000 0.01559 0.01549 2.08290 A9 2.13198 0.02083 0.00000 -0.00116 -0.00123 2.13075 A10 2.16264 0.01571 0.00000 0.02073 0.02032 2.18297 A11 2.11565 -0.00786 0.00000 -0.00788 -0.00804 2.10760 A12 2.00489 -0.00784 0.00000 -0.01302 -0.01318 1.99171 A13 1.99147 0.00230 0.00000 -0.00856 -0.00881 1.98266 A14 1.87853 0.02047 0.00000 -0.00150 -0.00148 1.87706 A15 1.91560 -0.00507 0.00000 0.00683 0.00692 1.92252 A16 1.90436 -0.02219 0.00000 -0.00365 -0.00360 1.90077 A17 1.90869 -0.00490 0.00000 0.00898 0.00908 1.91777 A18 1.86047 0.01021 0.00000 -0.00203 -0.00209 1.85838 A19 1.98708 -0.00512 0.00000 -0.01106 -0.01119 1.97590 A20 1.89685 -0.00078 0.00000 -0.00355 -0.00355 1.89329 A21 1.92155 0.00443 0.00000 0.01151 0.01155 1.93310 A22 1.91003 -0.00293 0.00000 0.00043 0.00042 1.91045 A23 1.88270 0.00675 0.00000 0.00312 0.00317 1.88587 A24 1.86157 -0.00222 0.00000 0.00027 0.00025 1.86182 A25 2.15943 0.03045 0.00000 0.01806 0.01787 2.17730 A26 2.10970 -0.01463 0.00000 -0.01263 -0.01263 2.09707 A27 2.01276 -0.01571 0.00000 -0.00646 -0.00647 2.00629 A28 2.22618 -0.11508 0.00000 -0.04359 -0.04393 2.18225 A29 1.88152 0.00141 0.00000 -0.00288 -0.00274 1.87878 A30 2.17521 0.11411 0.00000 0.04585 0.04573 2.22093 A31 2.23328 -0.06680 0.00000 -0.03717 -0.03783 2.19545 A32 1.88537 0.02441 0.00000 -0.00134 -0.00174 1.88364 A33 2.16287 0.04373 0.00000 0.03504 0.03431 2.19718 A34 1.88788 0.02958 0.00000 0.00840 0.00812 1.89600 A35 1.73765 0.04682 0.00000 0.01867 0.01926 1.75690 A36 1.88256 -0.02995 0.00000 -0.00422 -0.00419 1.87837 A37 2.35591 0.01556 0.00000 0.00380 0.00374 2.35965 A38 2.04463 0.01408 0.00000 0.00027 0.00023 2.04486 A39 1.88688 -0.02643 0.00000 -0.00109 -0.00116 1.88572 A40 2.35629 0.01738 0.00000 0.00490 0.00490 2.36119 A41 2.03992 0.00863 0.00000 -0.00397 -0.00396 2.03596 D1 0.13683 0.02376 0.00000 0.00571 0.00563 0.14246 D2 -3.03023 0.02240 0.00000 -0.01859 -0.01861 -3.04884 D3 -2.98503 -0.00605 0.00000 0.02472 0.02458 -2.96045 D4 0.13110 -0.00742 0.00000 0.00042 0.00034 0.13144 D5 -1.37041 -0.01825 0.00000 0.03546 0.03499 -1.33542 D6 1.74571 -0.01962 0.00000 0.01116 0.01075 1.75646 D7 0.06208 -0.01794 0.00000 0.03515 0.03508 0.09716 D8 -3.13689 -0.01600 0.00000 0.01215 0.01211 -3.12478 D9 -3.10024 0.01381 0.00000 0.01515 0.01513 -3.08511 D10 -0.01602 0.01575 0.00000 -0.00784 -0.00784 -0.02386 D11 1.94843 -0.01563 0.00000 0.01306 0.01321 1.96163 D12 -1.25054 -0.01369 0.00000 -0.00993 -0.00977 -1.26031 D13 0.62846 -0.07099 0.00000 0.03556 0.03562 0.66408 D14 -1.41901 -0.07387 0.00000 0.04699 0.04684 -1.37217 D15 2.65975 -0.04779 0.00000 0.04237 0.04228 2.70203 D16 -0.01663 -0.01090 0.00000 -0.04582 -0.04585 -0.06248 D17 3.12995 -0.01279 0.00000 -0.00248 -0.00235 3.12760 D18 -3.13177 -0.00937 0.00000 -0.02083 -0.02115 3.13026 D19 0.01481 -0.01126 0.00000 0.02251 0.02235 0.03715 D20 -0.27470 -0.01219 0.00000 0.04204 0.04212 -0.23258 D21 1.84127 -0.02425 0.00000 0.03084 0.03094 1.87221 D22 -2.42374 -0.00352 0.00000 0.03119 0.03128 -2.39246 D23 2.86219 -0.01041 0.00000 0.00120 0.00117 2.86336 D24 -1.30503 -0.02247 0.00000 -0.01001 -0.01001 -1.31503 D25 0.71316 -0.00174 0.00000 -0.00966 -0.00967 0.70349 D26 0.42759 0.01681 0.00000 -0.00804 -0.00809 0.41950 D27 2.56119 0.00900 0.00000 -0.01761 -0.01759 2.54361 D28 -1.68894 0.00835 0.00000 -0.01289 -0.01286 -1.70180 D29 -1.67400 0.00508 0.00000 0.00220 0.00212 -1.67188 D30 0.45960 -0.00273 0.00000 -0.00737 -0.00738 0.45223 D31 2.49266 -0.00338 0.00000 -0.00265 -0.00265 2.49001 D32 2.58037 0.00807 0.00000 0.00166 0.00159 2.58196 D33 -1.56921 0.00025 0.00000 -0.00791 -0.00791 -1.57712 D34 0.46385 -0.00039 0.00000 -0.00319 -0.00319 0.46066 D35 -0.35088 -0.00803 0.00000 -0.03641 -0.03641 -0.38729 D36 2.84519 -0.00980 0.00000 -0.01433 -0.01427 2.83092 D37 -2.47720 -0.00133 0.00000 -0.02450 -0.02453 -2.50174 D38 0.71886 -0.00310 0.00000 -0.00243 -0.00239 0.71647 D39 1.78714 -0.00084 0.00000 -0.02675 -0.02680 1.76034 D40 -1.29998 -0.00261 0.00000 -0.00468 -0.00465 -1.30463 D41 -0.02230 -0.00106 0.00000 -0.02161 -0.02081 -0.04311 D42 -3.10326 -0.02767 0.00000 0.04010 0.03899 -3.06427 D43 3.09458 0.02024 0.00000 -0.04799 -0.04604 3.04854 D44 0.01362 -0.00637 0.00000 0.01372 0.01376 0.02738 D45 -0.97221 -0.04287 0.00000 -0.00896 -0.00816 -0.98037 D46 2.19798 -0.06529 0.00000 0.02249 0.02304 2.22102 D47 0.00587 0.02562 0.00000 0.00592 0.00594 0.01180 D48 3.13195 -0.00933 0.00000 -0.00783 -0.00766 3.12429 D49 3.12365 0.04217 0.00000 -0.02104 -0.02163 3.10202 D50 -0.03346 0.00722 0.00000 -0.03479 -0.03523 -0.06868 D51 -0.02866 -0.01454 0.00000 -0.02878 -0.02874 -0.05741 D52 3.12826 0.01241 0.00000 -0.01526 -0.01569 3.11257 D53 -3.11265 -0.03512 0.00000 0.03288 0.03423 -3.07841 D54 0.04427 -0.00816 0.00000 0.04640 0.04729 0.09157 D55 0.03203 0.03079 0.00000 0.03239 0.03259 0.06462 D56 -3.12175 0.00947 0.00000 0.02169 0.02229 -3.09946 D57 -0.02396 -0.03505 0.00000 -0.02425 -0.02440 -0.04836 D58 3.12993 -0.00750 0.00000 -0.01344 -0.01378 3.11615 Item Value Threshold Converged? Maximum Force 0.240901 0.000450 NO RMS Force 0.040777 0.000300 NO Maximum Displacement 0.127569 0.001800 NO RMS Displacement 0.034530 0.001200 NO Predicted change in Energy=-6.611033D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124612 -0.712556 -0.717283 2 6 0 -1.098592 0.696211 -0.810230 3 6 0 -0.014767 1.371647 -0.284517 4 6 0 1.117822 0.735361 0.453265 5 6 0 0.843172 -0.696947 0.868912 6 6 0 -0.180418 -1.364951 0.025748 7 1 0 0.049994 2.471574 -0.348494 8 1 0 2.035303 0.752921 -0.238466 9 1 0 1.807634 -1.274843 0.816322 10 1 0 -0.187941 -2.467069 0.087924 11 1 0 -1.911210 1.216218 -1.336246 12 1 0 -1.899175 -1.245423 -1.288776 13 1 0 0.497294 -0.742463 1.939212 14 1 0 1.386125 1.349063 1.353375 15 6 0 0.664168 -0.665091 -1.731084 16 6 0 0.574659 0.696866 -1.976052 17 8 0 2.834605 0.208224 -1.632227 18 1 0 -0.189520 -1.371954 -1.747049 19 1 0 -0.340827 1.242555 -2.253572 20 6 0 1.952626 1.255575 -1.963838 21 8 0 2.439879 2.356889 -2.142688 22 6 0 2.091727 -0.990031 -1.521316 23 8 0 2.720889 -2.001411 -1.263710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412070 0.000000 3 C 2.400614 1.381038 0.000000 4 C 2.914645 2.551557 1.493968 0.000000 5 C 2.527535 2.920763 2.519036 1.516477 0.000000 6 C 1.367193 2.406303 2.759108 2.505895 1.484888 7 H 3.413853 2.164339 1.103688 2.190322 3.485791 8 H 3.515957 3.186131 2.141898 1.149161 2.179353 9 H 3.356513 3.869997 3.396601 2.156055 1.125573 10 H 2.145700 3.412083 3.860627 3.477650 2.192366 11 H 2.173021 1.098839 2.174118 3.550860 4.013669 12 H 1.100227 2.154039 3.377660 4.007554 3.532268 13 H 3.112625 3.489422 3.110729 2.185648 1.125720 14 H 3.852492 3.358753 2.155388 1.121969 2.171557 15 C 2.056643 2.410070 2.588785 2.634094 2.606345 16 C 2.541356 2.039340 1.914169 2.489597 3.179408 17 O 4.166577 4.047697 3.359880 2.752180 3.322775 18 H 1.539358 2.445680 3.113983 3.315314 2.892290 19 H 2.607099 1.719283 2.000040 3.116388 3.861791 20 C 3.859642 3.309627 2.589252 2.609580 3.614928 21 O 4.915167 4.129658 3.232458 3.334091 4.576584 22 C 3.326905 3.677933 3.397721 2.797220 2.712559 23 O 4.092384 4.698004 4.451982 3.606625 3.126582 6 7 8 9 10 6 C 0.000000 7 H 3.861616 0.000000 8 H 3.076461 2.628179 0.000000 9 H 2.141373 4.299039 2.297006 0.000000 10 H 1.103896 4.963595 3.926535 2.436039 0.000000 11 H 3.393096 2.529406 4.122466 4.966762 4.308656 12 H 2.167115 4.301100 4.536149 4.262949 2.513174 13 H 2.123235 3.970354 3.056783 1.805908 2.621274 14 H 3.403311 2.437547 1.819553 2.711269 4.317628 15 C 2.071132 3.482446 2.473596 2.858074 2.698519 16 C 2.971268 2.464510 2.270645 3.633898 3.853835 17 O 3.783402 3.811139 1.696511 3.041307 4.387699 18 H 1.772834 4.097076 3.426479 3.250988 2.136915 19 H 3.467005 2.300555 3.153789 4.514136 4.389452 20 C 3.921159 2.776328 1.799001 3.762091 4.759185 21 O 5.041842 2.990625 2.522391 4.727044 5.928882 22 C 2.774277 4.186513 2.164895 2.371998 3.157243 23 O 3.238111 5.289508 3.017863 2.385050 3.241148 11 12 13 14 15 11 H 0.000000 12 H 2.462128 0.000000 13 H 4.512864 4.051659 0.000000 14 H 4.257244 4.950305 2.346851 0.000000 15 C 3.213688 2.665173 3.674902 3.753921 0.000000 16 C 2.618897 3.219424 4.172163 3.488399 1.386704 17 O 4.860701 4.963842 4.372871 3.509049 2.341634 18 H 3.135540 1.774527 3.802169 4.415792 1.108465 19 H 1.818869 3.090197 4.714041 4.000472 2.218585 20 C 3.914671 4.641883 4.619951 3.366536 2.324491 21 O 4.569842 5.703789 5.481015 3.787950 3.529154 22 C 4.574416 4.005821 3.818214 3.772676 1.479025 23 O 5.640455 4.681574 4.097320 4.456052 2.496856 16 17 18 19 20 16 C 0.000000 17 O 2.337594 0.000000 18 H 2.217302 3.414013 0.000000 19 H 1.101321 3.396951 2.667418 0.000000 20 C 1.486977 1.408828 3.397014 2.311719 0.000000 21 O 2.502497 2.243466 4.579797 2.997726 1.217495 22 C 2.313850 1.414208 2.323986 3.382004 2.293016 23 O 3.520573 2.243039 3.016672 4.569162 3.418825 21 22 23 21 O 0.000000 22 C 3.421868 0.000000 23 O 4.454923 1.218645 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114057 -0.332826 -0.777667 2 6 0 1.485638 -1.554232 -0.450256 3 6 0 0.586485 -1.572798 0.597811 4 6 0 0.270735 -0.408278 1.478797 5 6 0 1.252137 0.739752 1.342499 6 6 0 1.957400 0.754753 0.035873 7 1 0 0.064251 -2.504164 0.877017 8 1 0 -0.779390 -0.035800 1.197603 9 1 0 0.691340 1.706352 1.477063 10 1 0 2.434051 1.715646 -0.225040 11 1 0 1.688188 -2.444742 -1.061330 12 1 0 2.688680 -0.292124 -1.715031 13 1 0 2.027953 0.700305 2.157237 14 1 0 0.215318 -0.737712 2.549878 15 6 0 0.212042 0.409625 -1.024409 16 6 0 -0.373845 -0.839684 -0.886895 17 8 0 -1.825358 0.710584 0.089898 18 1 0 1.169663 0.609460 -1.545677 19 1 0 0.012266 -1.781855 -1.306585 20 6 0 -1.691808 -0.656510 -0.223177 21 8 0 -2.603270 -1.393636 0.105724 22 6 0 -0.701649 1.402449 -0.418617 23 8 0 -0.681307 2.609442 -0.251733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2719087 1.0199147 0.7549015 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.2961243029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 19.462390 Diff= 0.151D+02 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= 5.930818 Diff=-0.135D+02 RMSDP= 0.552D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= 4.963097 Diff=-0.968D+00 RMSDP= 0.274D-02. It= 4 PL= 0.476D-02 DiagD=F ESCF= 4.795624 Diff=-0.167D+00 RMSDP= 0.465D-03. It= 5 PL= 0.191D-02 DiagD=F ESCF= 4.839779 Diff= 0.442D-01 RMSDP= 0.256D-03. It= 6 PL= 0.938D-03 DiagD=F ESCF= 4.838522 Diff=-0.126D-02 RMSDP= 0.360D-03. It= 7 PL= 0.276D-03 DiagD=F ESCF= 4.836982 Diff=-0.154D-02 RMSDP= 0.823D-04. It= 8 PL= 0.202D-03 DiagD=F ESCF= 4.837584 Diff= 0.602D-03 RMSDP= 0.647D-04. 3-point extrapolation. It= 9 PL= 0.155D-03 DiagD=F ESCF= 4.837520 Diff=-0.638D-04 RMSDP= 0.203D-03. It= 10 PL= 0.669D-03 DiagD=F ESCF= 4.837500 Diff=-0.199D-04 RMSDP= 0.699D-04. It= 11 PL= 0.167D-03 DiagD=F ESCF= 4.837543 Diff= 0.428D-04 RMSDP= 0.569D-04. It= 12 PL= 0.131D-03 DiagD=F ESCF= 4.837494 Diff=-0.491D-04 RMSDP= 0.213D-03. It= 13 PL= 0.313D-04 DiagD=F ESCF= 4.837104 Diff=-0.390D-03 RMSDP= 0.611D-05. It= 14 PL= 0.394D-04 DiagD=F ESCF= 4.837403 Diff= 0.300D-03 RMSDP= 0.446D-05. It= 15 PL= 0.197D-04 DiagD=F ESCF= 4.837403 Diff=-0.321D-06 RMSDP= 0.721D-05. It= 16 PL= 0.685D-05 DiagD=F ESCF= 4.837402 Diff=-0.581D-06 RMSDP= 0.186D-05. It= 17 PL= 0.556D-05 DiagD=F ESCF= 4.837403 Diff= 0.198D-06 RMSDP= 0.149D-05. 3-point extrapolation. It= 18 PL= 0.445D-05 DiagD=F ESCF= 4.837402 Diff=-0.342D-07 RMSDP= 0.546D-05. It= 19 PL= 0.212D-04 DiagD=F ESCF= 4.837402 Diff=-0.807D-08 RMSDP= 0.159D-05. It= 20 PL= 0.443D-05 DiagD=F ESCF= 4.837403 Diff= 0.178D-07 RMSDP= 0.129D-05. It= 21 PL= 0.363D-05 DiagD=F ESCF= 4.837402 Diff=-0.255D-07 RMSDP= 0.520D-05. It= 22 PL= 0.755D-06 DiagD=F ESCF= 4.837402 Diff=-0.230D-06 RMSDP= 0.103D-06. It= 23 PL= 0.375D-06 DiagD=F ESCF= 4.837402 Diff= 0.182D-06 RMSDP= 0.572D-07. Energy= 0.177774746994 NIter= 24. Dipole moment= 2.057163 -0.847730 -0.192118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.108462540 0.032930935 0.066181112 2 6 -0.089247276 -0.008624351 0.076929351 3 6 0.018226158 0.019025291 0.027242144 4 6 -0.009881916 0.005094289 0.032771737 5 6 -0.006893336 0.002483389 0.013827185 6 6 0.010065474 -0.014837988 0.053808007 7 1 -0.002879984 0.002437598 0.002924211 8 1 -0.012305606 0.014648836 0.065618785 9 1 -0.000300471 -0.001884911 0.003155015 10 1 0.000413599 -0.001857048 0.000565294 11 1 -0.006826374 0.002419764 0.003949522 12 1 -0.009753200 -0.003580102 0.003674053 13 1 0.000153724 0.001176557 0.000384610 14 1 -0.001180458 -0.000496402 0.000883923 15 6 0.082923647 -0.042221886 -0.072923556 16 6 0.036950803 0.029664056 -0.054105748 17 8 0.032721778 -0.012187452 -0.035149563 18 1 0.043552266 -0.026843354 -0.077470686 19 1 0.022357242 0.008241398 -0.062733498 20 6 -0.001035102 0.003776880 -0.029269334 21 8 0.002824920 0.003357742 -0.002005149 22 6 -0.007044844 -0.010058624 -0.018078076 23 8 0.005621497 -0.002664617 -0.000179342 ------------------------------------------------------------------- Cartesian Forces: Max 0.108462540 RMS 0.033692043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.191814328 RMS 0.031519561 Search for a saddle point. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.10224 0.00115 0.00256 0.01113 0.01436 Eigenvalues --- 0.01829 0.02060 0.02408 0.02530 0.02852 Eigenvalues --- 0.02947 0.03885 0.04011 0.04204 0.04789 Eigenvalues --- 0.05015 0.05606 0.07076 0.07933 0.08422 Eigenvalues --- 0.08754 0.09110 0.09331 0.09813 0.11116 Eigenvalues --- 0.11761 0.11996 0.12393 0.12582 0.13800 Eigenvalues --- 0.16218 0.17243 0.20056 0.20475 0.22774 Eigenvalues --- 0.26145 0.28192 0.30316 0.31503 0.32135 Eigenvalues --- 0.32718 0.32999 0.33607 0.35758 0.35893 Eigenvalues --- 0.36595 0.37359 0.37527 0.39136 0.40070 Eigenvalues --- 0.41572 0.42997 0.44136 0.49755 0.55469 Eigenvalues --- 0.67232 0.70805 0.74047 0.84200 1.01335 Eigenvalues --- 1.19219 1.20532 3.229671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.16435 -0.08858 -0.00422 -0.00630 -0.13451 R6 R7 R8 R9 R10 1 0.00236 0.14333 -0.03907 -0.01642 0.02801 R11 R12 R13 R14 R15 1 -0.00670 0.00335 -0.01399 -0.00438 0.00075 R16 R17 R18 R19 R20 1 -0.00903 0.03672 -0.20373 0.02493 0.02420 R21 R22 R23 R24 R25 1 0.00108 -0.01043 0.01749 0.00253 -0.00172 R26 A1 A2 A3 A4 1 -0.00779 0.00473 0.00956 -0.02802 -0.01181 A5 A6 A7 A8 A9 1 0.11721 -0.03878 0.07579 -0.05250 -0.01922 A10 A11 A12 A13 A14 1 -0.08168 0.03245 0.05604 0.02242 0.02012 A15 A16 A17 A18 A19 1 -0.02901 0.02360 -0.04175 0.00603 0.06010 A20 A21 A22 A23 A24 1 0.01328 -0.05165 -0.02059 -0.00973 0.00549 A25 A26 A27 A28 A29 1 -0.06915 0.04708 0.02869 0.05577 0.03476 A30 A31 A32 A33 A34 1 -0.08132 0.01981 0.03219 -0.01059 -0.02617 A35 A36 A37 A38 A39 1 0.05686 -0.00992 0.01194 -0.00243 -0.02504 A40 A41 D1 D2 D3 1 0.00845 0.01542 -0.01624 0.07362 -0.08612 D4 D5 D6 D7 D8 1 0.00374 -0.14404 -0.05418 -0.14770 -0.04107 D9 D10 D11 D12 D13 1 -0.07369 0.03293 -0.11971 -0.01309 -0.11866 D14 D15 D16 D17 D18 1 -0.16330 -0.12489 0.19192 0.00812 0.10036 D19 D20 D21 D22 D23 1 -0.08344 -0.18568 -0.12799 -0.12487 -0.01291 D24 D25 D26 D27 D28 1 0.04478 0.04790 0.04951 0.07229 0.05760 D29 D30 D31 D32 D33 1 -0.00699 0.01579 0.00111 -0.00434 0.01844 D34 D35 D36 D37 D38 1 0.00375 0.13962 0.03689 0.09697 -0.00576 D39 D40 D41 D42 D43 1 0.10677 0.00404 0.09672 -0.26130 0.28203 D44 D45 D46 D47 D48 1 -0.07599 -0.03618 -0.26250 0.03118 -0.02236 D49 D50 D51 D52 D53 1 0.22700 0.17346 0.09561 0.11513 -0.26552 D54 D55 D56 D57 D58 1 -0.24600 -0.07755 -0.09271 0.03099 0.07311 RFO step: Lambda0=3.186909492D-02 Lambda=-1.78124738D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.03164908 RMS(Int)= 0.00054904 Iteration 2 RMS(Cart)= 0.00049213 RMS(Int)= 0.00031770 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00031770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66843 0.03826 0.00000 -0.02006 -0.01987 2.64855 R2 2.58362 0.04930 0.00000 0.02042 0.02044 2.60406 R3 2.07913 0.00669 0.00000 0.00009 0.00009 2.07921 R4 2.90896 0.19181 0.00000 0.15872 0.15867 3.06764 R5 2.60978 0.05791 0.00000 0.02797 0.02795 2.63773 R6 2.07650 0.00430 0.00000 -0.00026 -0.00026 2.07624 R7 3.24897 0.10979 0.00000 0.08561 0.08603 3.33501 R8 2.82319 0.03311 0.00000 0.00401 0.00397 2.82716 R9 2.08567 0.00209 0.00000 0.00201 0.00201 2.08768 R10 2.86573 -0.00659 0.00000 -0.00219 -0.00217 2.86355 R11 2.17160 0.05890 0.00000 0.01022 0.01000 2.18160 R12 2.12021 0.00016 0.00000 -0.00148 -0.00148 2.11874 R13 2.80603 -0.00366 0.00000 0.00073 0.00077 2.80680 R14 2.12703 0.00056 0.00000 0.00155 0.00155 2.12858 R15 2.12730 0.00027 0.00000 -0.00075 -0.00075 2.12655 R16 2.08606 0.00188 0.00000 0.00182 0.00182 2.08788 R17 3.20594 0.12474 0.00000 0.10105 0.10079 3.30673 R18 2.62049 0.00786 0.00000 0.03283 0.03275 2.65324 R19 2.09469 0.04055 0.00000 -0.00108 -0.00125 2.09345 R20 2.79495 -0.01130 0.00000 -0.01141 -0.01139 2.78356 R21 2.08119 0.00102 0.00000 0.00245 0.00245 2.08365 R22 2.80998 -0.01518 0.00000 -0.00457 -0.00443 2.80555 R23 2.66230 0.00124 0.00000 -0.00177 -0.00177 2.66053 R24 2.67247 0.02250 0.00000 0.00303 0.00291 2.67538 R25 2.30073 0.00446 0.00000 0.00093 0.00093 2.30166 R26 2.30291 0.00508 0.00000 0.00135 0.00135 2.30426 A1 2.09337 -0.01165 0.00000 -0.00767 -0.00789 2.08547 A2 2.05102 0.02150 0.00000 0.00589 0.00596 2.05698 A3 1.95210 -0.01835 0.00000 -0.00986 -0.01008 1.94202 A4 2.13812 -0.00908 0.00000 0.00128 0.00135 2.13947 A5 1.30740 0.03838 0.00000 -0.01244 -0.01215 1.29526 A6 1.44316 -0.00821 0.00000 0.00984 0.00964 1.45280 A7 2.06842 -0.02511 0.00000 -0.01079 -0.01089 2.05753 A8 2.08290 0.01193 0.00000 0.01329 0.01322 2.09612 A9 2.13075 0.01312 0.00000 -0.00344 -0.00346 2.12729 A10 2.18297 0.01063 0.00000 0.01475 0.01427 2.19723 A11 2.10760 -0.00596 0.00000 -0.00817 -0.00837 2.09923 A12 1.99171 -0.00468 0.00000 -0.00837 -0.00858 1.98313 A13 1.98266 0.00143 0.00000 -0.00549 -0.00572 1.97694 A14 1.87706 0.01523 0.00000 -0.00368 -0.00366 1.87340 A15 1.92252 -0.00377 0.00000 0.00556 0.00564 1.92816 A16 1.90077 -0.01621 0.00000 -0.00425 -0.00421 1.89656 A17 1.91777 -0.00320 0.00000 0.00840 0.00847 1.92624 A18 1.85838 0.00713 0.00000 -0.00070 -0.00076 1.85762 A19 1.97590 -0.00246 0.00000 -0.00781 -0.00795 1.96795 A20 1.89329 -0.00099 0.00000 -0.00345 -0.00345 1.88984 A21 1.93310 0.00295 0.00000 0.00889 0.00894 1.94203 A22 1.91045 -0.00288 0.00000 -0.00146 -0.00144 1.90902 A23 1.88587 0.00463 0.00000 0.00342 0.00345 1.88931 A24 1.86182 -0.00127 0.00000 0.00084 0.00083 1.86265 A25 2.17730 0.02150 0.00000 0.01265 0.01239 2.18969 A26 2.09707 -0.01056 0.00000 -0.01063 -0.01062 2.08645 A27 2.00629 -0.01088 0.00000 -0.00366 -0.00366 2.00263 A28 2.18225 -0.08653 0.00000 -0.03465 -0.03516 2.14709 A29 1.87878 0.00189 0.00000 -0.00373 -0.00354 1.87524 A30 2.22093 0.08533 0.00000 0.03669 0.03645 2.25739 A31 2.19545 -0.04936 0.00000 -0.02576 -0.02673 2.16871 A32 1.88364 0.01746 0.00000 -0.00399 -0.00448 1.87916 A33 2.19718 0.03397 0.00000 0.02148 0.02051 2.21769 A34 1.89600 0.02051 0.00000 0.00450 0.00418 1.90018 A35 1.75690 0.03158 0.00000 0.00379 0.00417 1.76107 A36 1.87837 -0.02175 0.00000 -0.00064 -0.00056 1.87781 A37 2.35965 0.01165 0.00000 0.00115 0.00109 2.36073 A38 2.04486 0.00966 0.00000 -0.00072 -0.00076 2.04410 A39 1.88572 -0.01967 0.00000 0.00152 0.00144 1.88716 A40 2.36119 0.01331 0.00000 0.00339 0.00341 2.36460 A41 2.03596 0.00576 0.00000 -0.00510 -0.00506 2.03090 D1 0.14246 0.01728 0.00000 0.00700 0.00687 0.14934 D2 -3.04884 0.01650 0.00000 -0.01406 -0.01410 -3.06294 D3 -2.96045 -0.00436 0.00000 0.02096 0.02083 -2.93962 D4 0.13144 -0.00513 0.00000 -0.00010 -0.00014 0.13129 D5 -1.33542 -0.01500 0.00000 0.03000 0.02948 -1.30594 D6 1.75646 -0.01577 0.00000 0.00894 0.00851 1.76497 D7 0.09716 -0.01188 0.00000 0.03596 0.03591 0.13308 D8 -3.12478 -0.01156 0.00000 0.00988 0.00987 -3.11491 D9 -3.08511 0.01157 0.00000 0.02136 0.02136 -3.06375 D10 -0.02386 0.01189 0.00000 -0.00471 -0.00469 -0.02855 D11 1.96163 -0.01193 0.00000 0.01889 0.01895 1.98058 D12 -1.26031 -0.01161 0.00000 -0.00718 -0.00709 -1.26740 D13 0.66408 -0.05345 0.00000 0.03065 0.03067 0.69475 D14 -1.37217 -0.05471 0.00000 0.04185 0.04177 -1.33040 D15 2.70203 -0.03448 0.00000 0.04021 0.04013 2.74216 D16 -0.06248 -0.00912 0.00000 -0.04981 -0.04982 -0.11230 D17 3.12760 -0.00875 0.00000 -0.00147 -0.00139 3.12622 D18 3.13026 -0.00824 0.00000 -0.02864 -0.02895 3.10132 D19 0.03715 -0.00787 0.00000 0.01970 0.01949 0.05665 D20 -0.23258 -0.00708 0.00000 0.04593 0.04602 -0.18656 D21 1.87221 -0.01601 0.00000 0.03459 0.03471 1.90692 D22 -2.39246 -0.00101 0.00000 0.03463 0.03473 -2.35773 D23 2.86336 -0.00749 0.00000 0.00038 0.00032 2.86369 D24 -1.31503 -0.01642 0.00000 -0.01096 -0.01098 -1.32602 D25 0.70349 -0.00143 0.00000 -0.01093 -0.01097 0.69252 D26 0.41950 0.01221 0.00000 -0.00749 -0.00755 0.41196 D27 2.54361 0.00622 0.00000 -0.01694 -0.01694 2.52667 D28 -1.70180 0.00577 0.00000 -0.01294 -0.01293 -1.71473 D29 -1.67188 0.00333 0.00000 0.00370 0.00361 -1.66826 D30 0.45223 -0.00265 0.00000 -0.00575 -0.00578 0.44645 D31 2.49001 -0.00311 0.00000 -0.00176 -0.00177 2.48824 D32 2.58196 0.00584 0.00000 0.00227 0.00220 2.58416 D33 -1.57712 -0.00015 0.00000 -0.00718 -0.00719 -1.58431 D34 0.46066 -0.00060 0.00000 -0.00319 -0.00318 0.45748 D35 -0.38729 -0.00738 0.00000 -0.03706 -0.03709 -0.42438 D36 2.83092 -0.00760 0.00000 -0.01186 -0.01181 2.81911 D37 -2.50174 -0.00240 0.00000 -0.02636 -0.02640 -2.52814 D38 0.71647 -0.00262 0.00000 -0.00116 -0.00113 0.71535 D39 1.76034 -0.00190 0.00000 -0.02846 -0.02852 1.73182 D40 -1.30463 -0.00213 0.00000 -0.00326 -0.00324 -1.30788 D41 -0.04311 -0.00091 0.00000 -0.02215 -0.02164 -0.06475 D42 -3.06427 -0.02224 0.00000 0.04763 0.04651 -3.01776 D43 3.04854 0.01644 0.00000 -0.05529 -0.05360 2.99494 D44 0.02738 -0.00488 0.00000 0.01449 0.01455 0.04193 D45 -0.98037 -0.03500 0.00000 -0.01492 -0.01397 -0.99434 D46 2.22102 -0.05195 0.00000 0.02652 0.02732 2.24834 D47 0.01180 0.02010 0.00000 0.00559 0.00553 0.01733 D48 3.12429 -0.00735 0.00000 -0.00307 -0.00286 3.12142 D49 3.10202 0.03150 0.00000 -0.03119 -0.03190 3.07012 D50 -0.06868 0.00405 0.00000 -0.03985 -0.04030 -0.10898 D51 -0.05741 -0.01136 0.00000 -0.02965 -0.02967 -0.08708 D52 3.11257 0.00916 0.00000 -0.01990 -0.02017 3.09240 D53 -3.07841 -0.02542 0.00000 0.04435 0.04516 -3.03326 D54 0.09157 -0.00490 0.00000 0.05410 0.05466 0.14623 D55 0.06462 0.02438 0.00000 0.03340 0.03357 0.09819 D56 -3.09946 0.00828 0.00000 0.02571 0.02609 -3.07337 D57 -0.04836 -0.02795 0.00000 -0.02468 -0.02474 -0.07310 D58 3.11615 -0.00659 0.00000 -0.01800 -0.01831 3.09784 Item Value Threshold Converged? Maximum Force 0.191814 0.000450 NO RMS Force 0.031520 0.000300 NO Maximum Displacement 0.111935 0.001800 NO RMS Displacement 0.031789 0.001200 NO Predicted change in Energy=-4.911479D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158849 -0.697679 -0.700631 2 6 0 -1.130923 0.700835 -0.788563 3 6 0 -0.014539 1.364964 -0.277727 4 6 0 1.108854 0.734705 0.483181 5 6 0 0.824963 -0.695849 0.894445 6 6 0 -0.191309 -1.350760 0.031665 7 1 0 0.055251 2.465781 -0.339432 8 1 0 2.037261 0.744578 -0.202908 9 1 0 1.788958 -1.276210 0.842899 10 1 0 -0.197549 -2.454511 0.080762 11 1 0 -1.937941 1.236535 -1.307111 12 1 0 -1.934189 -1.233139 -1.268727 13 1 0 0.470282 -0.751276 1.960973 14 1 0 1.370870 1.353937 1.380376 15 6 0 0.701401 -0.686108 -1.740819 16 6 0 0.593525 0.693929 -1.975703 17 8 0 2.856779 0.218856 -1.656855 18 1 0 -0.163901 -1.376141 -1.789185 19 1 0 -0.336393 1.200396 -2.283124 20 6 0 1.967342 1.256402 -1.995325 21 8 0 2.448701 2.357268 -2.195027 22 6 0 2.130118 -0.991780 -1.553583 23 8 0 2.780122 -1.994368 -1.310373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401554 0.000000 3 C 2.396412 1.395828 0.000000 4 C 2.931828 2.575865 1.496068 0.000000 5 C 2.545542 2.934064 2.515095 1.515327 0.000000 6 C 1.378009 2.400977 2.739002 2.498691 1.485297 7 H 3.407636 2.173422 1.104751 2.187098 3.480059 8 H 3.541604 3.222157 2.144845 1.154451 2.179147 9 H 3.377389 3.885368 3.388835 2.153071 1.126394 10 H 2.149682 3.403399 3.840625 3.469831 2.191005 11 H 2.171631 1.098701 2.185315 3.569305 4.026735 12 H 1.100273 2.148499 3.378946 4.025133 3.546958 13 H 3.121070 3.497489 3.118541 2.190840 1.125323 14 H 3.865126 3.374879 2.160736 1.121186 2.176181 15 C 2.131351 2.487532 2.619181 2.670375 2.638177 16 C 2.575499 2.093579 1.924358 2.512636 3.197310 17 O 4.228436 4.109502 3.385266 2.810889 3.387343 18 H 1.623324 2.500041 3.133764 3.352495 2.939816 19 H 2.604497 1.764809 2.037718 3.155638 3.878330 20 C 3.907395 3.371080 2.624840 2.674353 3.669753 21 O 4.957856 4.187555 3.275401 3.405980 4.637120 22 C 3.410473 3.752944 3.432434 2.858695 2.789954 23 O 4.191502 4.778356 4.490167 3.668489 3.220252 6 7 8 9 10 6 C 0.000000 7 H 3.842459 0.000000 8 H 3.067897 2.628601 0.000000 9 H 2.141288 4.290238 2.288876 0.000000 10 H 1.104860 4.944668 3.912674 2.432171 0.000000 11 H 3.396636 2.533824 4.154939 4.982590 4.310333 12 H 2.177724 4.301566 4.562866 4.280495 2.515708 13 H 2.125867 3.976628 3.061925 1.806806 2.623395 14 H 3.402177 2.434089 1.822685 2.716864 4.318936 15 C 2.092939 3.509388 2.489288 2.864716 2.693235 16 C 2.970900 2.471150 2.286863 3.640745 3.842853 17 O 3.821732 3.825289 1.749845 3.102295 4.415328 18 H 1.821233 4.112199 3.443667 3.278950 2.158868 19 H 3.447854 2.352131 3.188935 4.519150 4.354949 20 C 3.945347 2.803689 1.865372 3.808078 4.771558 21 O 5.067275 3.030447 2.595879 4.781884 5.944330 22 C 2.833884 4.211171 2.201791 2.437297 3.198233 23 O 3.323357 5.316068 3.046334 2.476840 3.318661 11 12 13 14 15 11 H 0.000000 12 H 2.469974 0.000000 13 H 4.520100 4.055198 0.000000 14 H 4.264340 4.963277 2.362218 0.000000 15 C 3.294053 2.732846 3.709572 3.788381 0.000000 16 C 2.673903 3.256185 4.195381 3.507583 1.404034 17 O 4.913994 5.021186 4.441306 3.566666 2.339159 18 H 3.194634 1.850742 3.854390 4.455891 1.107805 19 H 1.875863 3.082863 4.740476 4.044695 2.220363 20 C 3.965511 4.684837 4.682334 3.429381 2.332536 21 O 4.613791 5.740973 5.554234 3.866768 3.538573 22 C 4.644915 4.081419 3.894226 3.832357 1.472998 23 O 5.718292 4.775556 4.193130 4.520760 2.493573 16 17 18 19 20 16 C 0.000000 17 O 2.334454 0.000000 18 H 2.212165 3.418485 0.000000 19 H 1.102618 3.398821 2.629121 0.000000 20 C 1.484633 1.407892 3.393372 2.322319 0.000000 21 O 2.501294 2.242535 4.574794 3.017095 1.217987 22 C 2.319680 1.415748 2.337897 3.379578 2.296944 23 O 3.528571 2.241492 3.046102 4.567870 3.420128 21 22 23 21 O 0.000000 22 C 3.424773 0.000000 23 O 4.452998 1.219360 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154188 -0.236767 -0.810056 2 6 0 1.607202 -1.482501 -0.473448 3 6 0 0.701605 -1.532724 0.587545 4 6 0 0.353334 -0.397737 1.497892 5 6 0 1.269790 0.798751 1.340601 6 6 0 1.927895 0.847344 0.009946 7 1 0 0.235472 -2.491560 0.877077 8 1 0 -0.725253 -0.072698 1.245391 9 1 0 0.659261 1.733474 1.489966 10 1 0 2.337312 1.835286 -0.267657 11 1 0 1.841678 -2.368928 -1.078768 12 1 0 2.710284 -0.158185 -1.756197 13 1 0 2.071194 0.805779 2.130571 14 1 0 0.339538 -0.741020 2.565144 15 6 0 0.150353 0.457232 -1.023760 16 6 0 -0.347184 -0.846998 -0.872926 17 8 0 -1.884309 0.601663 0.121210 18 1 0 1.073395 0.689413 -1.590609 19 1 0 0.095286 -1.738796 -1.346932 20 6 0 -1.672876 -0.749869 -0.211682 21 8 0 -2.538925 -1.543176 0.110986 22 6 0 -0.824470 1.375394 -0.410228 23 8 0 -0.896413 2.580824 -0.241107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2612388 0.9911944 0.7386881 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 439.9458511266 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 17.812055 Diff= 0.135D+02 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= 4.536458 Diff=-0.133D+02 RMSDP= 0.537D-02. It= 3 PL= 0.171D-01 DiagD=F ESCF= 3.606692 Diff=-0.930D+00 RMSDP= 0.257D-02. It= 4 PL= 0.484D-02 DiagD=F ESCF= 3.454704 Diff=-0.152D+00 RMSDP= 0.394D-03. It= 5 PL= 0.176D-02 DiagD=F ESCF= 3.495588 Diff= 0.409D-01 RMSDP= 0.195D-03. It= 6 PL= 0.880D-03 DiagD=F ESCF= 3.494791 Diff=-0.797D-03 RMSDP= 0.246D-03. It= 7 PL= 0.212D-03 DiagD=F ESCF= 3.494016 Diff=-0.775D-03 RMSDP= 0.578D-04. It= 8 PL= 0.114D-03 DiagD=F ESCF= 3.494302 Diff= 0.286D-03 RMSDP= 0.453D-04. It= 9 PL= 0.895D-04 DiagD=F ESCF= 3.494270 Diff=-0.317D-04 RMSDP= 0.127D-03. It= 10 PL= 0.452D-04 DiagD=F ESCF= 3.494121 Diff=-0.150D-03 RMSDP= 0.113D-04. It= 11 PL= 0.347D-04 DiagD=F ESCF= 3.494218 Diff= 0.970D-04 RMSDP= 0.876D-05. 3-point extrapolation. It= 12 PL= 0.220D-04 DiagD=F ESCF= 3.494217 Diff=-0.118D-05 RMSDP= 0.205D-04. It= 13 PL= 0.776D-04 DiagD=F ESCF= 3.494216 Diff=-0.677D-06 RMSDP= 0.100D-04. It= 14 PL= 0.239D-04 DiagD=F ESCF= 3.494217 Diff= 0.135D-05 RMSDP= 0.804D-05. It= 15 PL= 0.192D-04 DiagD=F ESCF= 3.494216 Diff=-0.993D-06 RMSDP= 0.292D-04. It= 16 PL= 0.435D-05 DiagD=F ESCF= 3.494209 Diff=-0.743D-05 RMSDP= 0.824D-06. It= 17 PL= 0.281D-05 DiagD=F ESCF= 3.494214 Diff= 0.566D-05 RMSDP= 0.553D-06. It= 18 PL= 0.129D-05 DiagD=F ESCF= 3.494214 Diff=-0.487D-08 RMSDP= 0.841D-06. It= 19 PL= 0.632D-06 DiagD=F ESCF= 3.494214 Diff=-0.808D-08 RMSDP= 0.260D-06. It= 20 PL= 0.559D-06 DiagD=F ESCF= 3.494214 Diff= 0.200D-08 RMSDP= 0.207D-06. 3-point extrapolation. It= 21 PL= 0.459D-06 DiagD=F ESCF= 3.494214 Diff=-0.629D-09 RMSDP= 0.745D-06. It= 22 PL= 0.219D-05 DiagD=F ESCF= 3.494214 Diff=-0.981D-10 RMSDP= 0.222D-06. It= 23 PL= 0.455D-06 DiagD=F ESCF= 3.494214 Diff= 0.311D-09 RMSDP= 0.179D-06. It= 24 PL= 0.391D-06 DiagD=F ESCF= 3.494214 Diff=-0.464D-09 RMSDP= 0.695D-06. It= 25 PL= 0.570D-07 DiagD=F ESCF= 3.494214 Diff=-0.412D-08 RMSDP= 0.256D-07. Energy= 0.128412530073 NIter= 26. Dipole moment= 2.130079 -0.733937 -0.228101 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.089004709 0.025832062 0.059191999 2 6 -0.067167255 -0.004701445 0.071137455 3 6 0.015502088 0.013092928 0.012994708 4 6 -0.008047714 0.004137709 0.022722941 5 6 -0.006799518 0.001989199 0.009979160 6 6 0.009734988 -0.011527963 0.035475083 7 1 -0.003137293 0.001403593 0.001958486 8 1 -0.013901534 0.012205701 0.058813363 9 1 -0.000720297 -0.001932132 0.002079664 10 1 0.000206827 -0.001109360 0.000420061 11 1 -0.004512981 0.002490609 0.003357767 12 1 -0.006656179 -0.003904230 0.003987958 13 1 0.000113560 0.001604935 0.000188845 14 1 -0.001604030 -0.000611732 0.000854886 15 6 0.059037739 -0.027039364 -0.055317816 16 6 0.027050140 0.019226497 -0.039599923 17 8 0.028583547 -0.009648828 -0.030773957 18 1 0.039871628 -0.022312254 -0.065172420 19 1 0.022635665 0.006491724 -0.055760018 20 6 -0.001877076 0.002261736 -0.022328371 21 8 0.002253168 0.002262715 -0.001430993 22 6 -0.005755003 -0.008830066 -0.012895155 23 8 0.004194240 -0.001382033 0.000116275 ------------------------------------------------------------------- Cartesian Forces: Max 0.089004709 RMS 0.027204682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151119514 RMS 0.023957100 Search for a saddle point. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.08647 0.00118 0.00249 0.01115 0.01436 Eigenvalues --- 0.01829 0.02068 0.02404 0.02527 0.02905 Eigenvalues --- 0.02946 0.03899 0.03999 0.04208 0.04786 Eigenvalues --- 0.04986 0.05460 0.07076 0.07815 0.08425 Eigenvalues --- 0.08678 0.09055 0.09316 0.09818 0.11072 Eigenvalues --- 0.11739 0.11932 0.12351 0.12539 0.13805 Eigenvalues --- 0.16289 0.17221 0.20063 0.20404 0.22740 Eigenvalues --- 0.25685 0.28195 0.30327 0.31488 0.32088 Eigenvalues --- 0.32734 0.32993 0.33516 0.35733 0.35884 Eigenvalues --- 0.36476 0.37341 0.37518 0.39061 0.39913 Eigenvalues --- 0.41496 0.42946 0.44083 0.49705 0.55300 Eigenvalues --- 0.67121 0.70536 0.73799 0.83841 1.01033 Eigenvalues --- 1.19214 1.20528 3.213001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15492 -0.09290 -0.00613 0.00218 -0.13659 R6 R7 R8 R9 R10 1 0.00201 0.15778 -0.04061 -0.01669 0.02774 R11 R12 R13 R14 R15 1 -0.01424 0.00379 -0.01396 -0.00398 0.00068 R16 R17 R18 R19 R20 1 -0.00866 0.05863 -0.20513 0.01945 0.02398 R21 R22 R23 R24 R25 1 0.00248 -0.01155 0.01628 0.00141 -0.00143 R26 A1 A2 A3 A4 1 -0.00774 0.00499 0.01133 -0.03899 -0.01364 A5 A6 A7 A8 A9 1 0.11429 -0.03778 0.08070 -0.05096 -0.02398 A10 A11 A12 A13 A14 1 -0.07812 0.03584 0.05592 0.02308 0.01794 A15 A16 A17 A18 A19 1 -0.02763 0.02688 -0.04219 0.00390 0.06118 A20 A21 A22 A23 A24 1 0.01264 -0.05220 -0.02021 -0.01138 0.00729 A25 A26 A27 A28 A29 1 -0.06611 0.04638 0.02843 0.05506 0.03420 A30 A31 A32 A33 A34 1 -0.07410 0.03409 0.03342 -0.00095 -0.02654 A35 A36 A37 A38 A39 1 0.05605 -0.00807 0.01101 -0.00349 -0.02377 A40 A41 D1 D2 D3 1 0.00643 0.01569 -0.02641 0.06298 -0.08166 D4 D5 D6 D7 D8 1 0.00774 -0.14410 -0.05470 -0.13826 -0.03170 D9 D10 D11 D12 D13 1 -0.07947 0.02709 -0.12601 -0.01945 -0.10965 D14 D15 D16 D17 D18 1 -0.15363 -0.11434 0.19748 0.01032 0.10744 D19 D20 D21 D22 D23 1 -0.07972 -0.18419 -0.12451 -0.12427 -0.00819 D24 D25 D26 D27 D28 1 0.05148 0.05173 0.04444 0.06686 0.05366 D29 D30 D31 D32 D33 1 -0.01089 0.01153 -0.00166 -0.00756 0.01486 D34 D35 D36 D37 D38 1 0.00167 0.13881 0.03543 0.09670 -0.00668 D39 D40 D41 D42 D43 1 0.10517 0.00179 0.09898 -0.25266 0.27326 D44 D45 D46 D47 D48 1 -0.07839 -0.04638 -0.26898 0.03188 -0.02684 D49 D50 D51 D52 D53 1 0.22952 0.17080 0.09877 0.11810 -0.27068 D54 D55 D56 D57 D58 1 -0.25135 -0.08203 -0.09693 0.03305 0.07903 RFO step: Lambda0=2.489213637D-02 Lambda=-1.33875498D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02915847 RMS(Int)= 0.00048212 Iteration 2 RMS(Cart)= 0.00045661 RMS(Int)= 0.00028311 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00028311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64855 0.03004 0.00000 -0.01504 -0.01488 2.63367 R2 2.60406 0.03363 0.00000 0.01801 0.01802 2.62208 R3 2.07921 0.00453 0.00000 -0.00008 -0.00008 2.07913 R4 3.06764 0.15112 0.00000 0.15452 0.15443 3.22207 R5 2.63773 0.03812 0.00000 0.02249 0.02247 2.66020 R6 2.07624 0.00294 0.00000 -0.00051 -0.00051 2.07573 R7 3.33501 0.09159 0.00000 0.09349 0.09389 3.42890 R8 2.82716 0.02214 0.00000 0.00258 0.00256 2.82972 R9 2.08768 0.00109 0.00000 0.00143 0.00143 2.08911 R10 2.86355 -0.00427 0.00000 -0.00197 -0.00195 2.86161 R11 2.18160 0.04030 0.00000 0.00420 0.00401 2.18561 R12 2.11874 -0.00003 0.00000 -0.00135 -0.00135 2.11738 R13 2.80680 -0.00317 0.00000 0.00006 0.00008 2.80688 R14 2.12858 0.00028 0.00000 0.00110 0.00110 2.12968 R15 2.12655 0.00006 0.00000 -0.00081 -0.00081 2.12575 R16 2.08788 0.00113 0.00000 0.00103 0.00103 2.08891 R17 3.30673 0.09947 0.00000 0.09826 0.09804 3.40477 R18 2.65324 0.00286 0.00000 0.02985 0.02981 2.68305 R19 2.09345 0.02730 0.00000 -0.00770 -0.00785 2.08560 R20 2.78356 -0.00807 0.00000 -0.00757 -0.00756 2.77600 R21 2.08365 0.00068 0.00000 -0.00102 -0.00101 2.08263 R22 2.80555 -0.01127 0.00000 -0.00267 -0.00252 2.80303 R23 2.66053 0.00149 0.00000 -0.00150 -0.00152 2.65901 R24 2.67538 0.01636 0.00000 0.00221 0.00207 2.67745 R25 2.30166 0.00317 0.00000 0.00083 0.00083 2.30249 R26 2.30426 0.00340 0.00000 0.00117 0.00117 2.30543 A1 2.08547 -0.00893 0.00000 -0.00685 -0.00709 2.07839 A2 2.05698 0.01666 0.00000 0.00745 0.00754 2.06452 A3 1.94202 -0.01560 0.00000 -0.00783 -0.00808 1.93394 A4 2.13947 -0.00698 0.00000 -0.00113 -0.00105 2.13842 A5 1.29526 0.02962 0.00000 -0.01100 -0.01072 1.28454 A6 1.45280 -0.00612 0.00000 0.00795 0.00779 1.46058 A7 2.05753 -0.01592 0.00000 -0.00819 -0.00836 2.04917 A8 2.09612 0.00822 0.00000 0.01154 0.01149 2.10761 A9 2.12729 0.00765 0.00000 -0.00471 -0.00470 2.12258 A10 2.19723 0.00621 0.00000 0.00930 0.00871 2.20595 A11 2.09923 -0.00435 0.00000 -0.00828 -0.00851 2.09072 A12 1.98313 -0.00200 0.00000 -0.00496 -0.00522 1.97791 A13 1.97694 0.00119 0.00000 -0.00323 -0.00347 1.97347 A14 1.87340 0.01115 0.00000 -0.00304 -0.00302 1.87038 A15 1.92816 -0.00293 0.00000 0.00417 0.00425 1.93241 A16 1.89656 -0.01180 0.00000 -0.00622 -0.00615 1.89041 A17 1.92624 -0.00211 0.00000 0.00808 0.00814 1.93438 A18 1.85762 0.00494 0.00000 -0.00017 -0.00022 1.85740 A19 1.96795 -0.00078 0.00000 -0.00648 -0.00664 1.96131 A20 1.88984 -0.00097 0.00000 -0.00322 -0.00321 1.88663 A21 1.94203 0.00180 0.00000 0.00767 0.00773 1.94976 A22 1.90902 -0.00267 0.00000 -0.00166 -0.00161 1.90740 A23 1.88931 0.00314 0.00000 0.00333 0.00336 1.89267 A24 1.86265 -0.00063 0.00000 0.00059 0.00058 1.86323 A25 2.18969 0.01397 0.00000 0.00739 0.00706 2.19675 A26 2.08645 -0.00709 0.00000 -0.00853 -0.00853 2.07792 A27 2.00263 -0.00691 0.00000 -0.00134 -0.00135 2.00128 A28 2.14709 -0.06232 0.00000 -0.02495 -0.02546 2.12162 A29 1.87524 0.00187 0.00000 -0.00452 -0.00432 1.87092 A30 2.25739 0.06135 0.00000 0.02645 0.02614 2.28353 A31 2.16871 -0.03568 0.00000 -0.02141 -0.02247 2.14624 A32 1.87916 0.01269 0.00000 -0.00443 -0.00495 1.87421 A33 2.21769 0.02550 0.00000 0.01203 0.01095 2.22864 A34 1.90018 0.01356 0.00000 0.00221 0.00191 1.90208 A35 1.76107 0.02032 0.00000 -0.00636 -0.00613 1.75494 A36 1.87781 -0.01565 0.00000 0.00054 0.00064 1.87845 A37 2.36073 0.00861 0.00000 0.00040 0.00033 2.36106 A38 2.04410 0.00661 0.00000 -0.00116 -0.00121 2.04289 A39 1.88716 -0.01429 0.00000 0.00269 0.00262 1.88978 A40 2.36460 0.00993 0.00000 0.00247 0.00251 2.36710 A41 2.03090 0.00378 0.00000 -0.00527 -0.00523 2.02567 D1 0.14934 0.01242 0.00000 0.00883 0.00870 0.15804 D2 -3.06294 0.01191 0.00000 -0.01287 -0.01294 -3.07588 D3 -2.93962 -0.00288 0.00000 0.01990 0.01980 -2.91981 D4 0.13129 -0.00340 0.00000 -0.00180 -0.00184 0.12946 D5 -1.30594 -0.01187 0.00000 0.02831 0.02787 -1.27807 D6 1.76497 -0.01238 0.00000 0.00661 0.00623 1.77120 D7 0.13308 -0.00723 0.00000 0.03805 0.03802 0.17109 D8 -3.11491 -0.00801 0.00000 0.00818 0.00819 -3.10671 D9 -3.06375 0.00956 0.00000 0.02669 0.02668 -3.03708 D10 -0.02855 0.00878 0.00000 -0.00317 -0.00315 -0.03170 D11 1.98058 -0.00904 0.00000 0.02432 0.02432 2.00491 D12 -1.26740 -0.00982 0.00000 -0.00555 -0.00550 -1.27290 D13 0.69475 -0.03774 0.00000 0.02697 0.02695 0.72170 D14 -1.33040 -0.03877 0.00000 0.03664 0.03660 -1.29380 D15 2.74216 -0.02319 0.00000 0.03745 0.03739 2.77954 D16 -0.11230 -0.00789 0.00000 -0.05547 -0.05546 -0.16776 D17 3.12622 -0.00591 0.00000 -0.00200 -0.00197 3.12425 D18 3.10132 -0.00737 0.00000 -0.03405 -0.03431 3.06700 D19 0.05665 -0.00539 0.00000 0.01942 0.01918 0.07583 D20 -0.18656 -0.00327 0.00000 0.05076 0.05083 -0.13574 D21 1.90692 -0.00973 0.00000 0.03899 0.03908 1.94600 D22 -2.35773 0.00090 0.00000 0.03926 0.03935 -2.31838 D23 2.86369 -0.00529 0.00000 0.00014 0.00007 2.86375 D24 -1.32602 -0.01175 0.00000 -0.01163 -0.01168 -1.33769 D25 0.69252 -0.00112 0.00000 -0.01135 -0.01141 0.68111 D26 0.41196 0.00880 0.00000 -0.00682 -0.00689 0.40507 D27 2.52667 0.00428 0.00000 -0.01528 -0.01529 2.51138 D28 -1.71473 0.00395 0.00000 -0.01214 -0.01214 -1.72687 D29 -1.66826 0.00209 0.00000 0.00326 0.00318 -1.66509 D30 0.44645 -0.00243 0.00000 -0.00520 -0.00523 0.44122 D31 2.48824 -0.00276 0.00000 -0.00207 -0.00208 2.48616 D32 2.58416 0.00419 0.00000 0.00255 0.00248 2.58665 D33 -1.58431 -0.00034 0.00000 -0.00591 -0.00592 -1.59023 D34 0.45748 -0.00067 0.00000 -0.00277 -0.00277 0.45471 D35 -0.42438 -0.00663 0.00000 -0.03961 -0.03963 -0.46401 D36 2.81911 -0.00580 0.00000 -0.01059 -0.01053 2.80858 D37 -2.52814 -0.00304 0.00000 -0.03012 -0.03016 -2.55831 D38 0.71535 -0.00221 0.00000 -0.00110 -0.00107 0.71428 D39 1.73182 -0.00258 0.00000 -0.03177 -0.03184 1.69998 D40 -1.30788 -0.00175 0.00000 -0.00275 -0.00274 -1.31061 D41 -0.06475 -0.00051 0.00000 -0.02180 -0.02141 -0.08616 D42 -3.01776 -0.01765 0.00000 0.04945 0.04856 -2.96920 D43 2.99494 0.01374 0.00000 -0.05569 -0.05435 2.94059 D44 0.04193 -0.00340 0.00000 0.01556 0.01561 0.05754 D45 -0.99434 -0.02631 0.00000 -0.01599 -0.01512 -1.00946 D46 2.24834 -0.03888 0.00000 0.02823 0.02900 2.27734 D47 0.01733 0.01521 0.00000 0.00399 0.00391 0.02124 D48 3.12142 -0.00553 0.00000 0.00002 0.00018 3.12160 D49 3.07012 0.02259 0.00000 -0.03615 -0.03670 3.03341 D50 -0.10898 0.00185 0.00000 -0.04012 -0.04043 -0.14941 D51 -0.08708 -0.00889 0.00000 -0.02988 -0.02990 -0.11699 D52 3.09240 0.00650 0.00000 -0.02219 -0.02234 3.07006 D53 -3.03326 -0.01805 0.00000 0.04871 0.04919 -2.98407 D54 0.14623 -0.00266 0.00000 0.05640 0.05675 0.20297 D55 0.09819 0.01885 0.00000 0.03285 0.03297 0.13116 D56 -3.07337 0.00684 0.00000 0.02679 0.02703 -3.04634 D57 -0.07310 -0.02161 0.00000 -0.02331 -0.02330 -0.09640 D58 3.09784 -0.00563 0.00000 -0.02036 -0.02055 3.07729 Item Value Threshold Converged? Maximum Force 0.151120 0.000450 NO RMS Force 0.023957 0.000300 NO Maximum Displacement 0.093821 0.001800 NO RMS Displacement 0.029247 0.001200 NO Predicted change in Energy=-3.693610D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.186608 -0.684802 -0.684435 2 6 0 -1.156626 0.706148 -0.766264 3 6 0 -0.010812 1.359663 -0.274631 4 6 0 1.099929 0.734596 0.511387 5 6 0 0.807810 -0.694463 0.918263 6 6 0 -0.197318 -1.339562 0.035203 7 1 0 0.061647 2.461142 -0.335019 8 1 0 2.038652 0.735418 -0.164230 9 1 0 1.772122 -1.275833 0.871455 10 1 0 -0.202387 -2.444339 0.072120 11 1 0 -1.958988 1.256281 -1.276277 12 1 0 -1.963605 -1.223580 -1.247018 13 1 0 0.441843 -0.758336 1.980044 14 1 0 1.353045 1.359821 1.406082 15 6 0 0.730672 -0.704806 -1.751210 16 6 0 0.607045 0.691959 -1.973962 17 8 0 2.874398 0.227841 -1.677544 18 1 0 -0.137039 -1.381859 -1.833217 19 1 0 -0.328582 1.164519 -2.314368 20 6 0 1.978050 1.255964 -2.023124 21 8 0 2.454494 2.355401 -2.244045 22 6 0 2.161322 -0.992845 -1.583213 23 8 0 2.829770 -1.987962 -1.356787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393677 0.000000 3 C 2.393798 1.407719 0.000000 4 C 2.944984 2.593307 1.497424 0.000000 5 C 2.558600 2.942507 2.512483 1.514296 0.000000 6 C 1.387546 2.397405 2.723343 2.492336 1.485339 7 H 3.402528 2.179488 1.105511 2.185267 3.476394 8 H 3.562294 3.251631 2.145268 1.156573 2.175161 9 H 3.394730 3.897170 3.382042 2.150191 1.126978 10 H 2.153378 3.396914 3.824573 3.463323 2.190552 11 H 2.171325 1.098428 2.193028 3.581183 4.034424 12 H 1.100230 2.146204 3.381136 4.038773 3.556564 13 H 3.123573 3.498860 3.126400 2.195195 1.124896 14 H 3.873058 3.383019 2.164463 1.120470 2.180672 15 C 2.194167 2.553978 2.644261 2.706949 2.670607 16 C 2.602987 2.137585 1.927512 2.534110 3.213634 17 O 4.279129 4.160331 3.402003 2.863033 3.443783 18 H 1.705046 2.556896 3.156115 3.392144 2.989297 19 H 2.610149 1.814494 2.073545 3.195367 3.898347 20 C 3.946355 3.421723 2.650199 2.732520 3.718250 21 O 4.993279 4.236043 3.308749 3.471924 4.691847 22 C 3.480132 3.816118 3.459023 2.915125 2.859791 23 O 4.275696 4.847504 4.521787 3.727566 3.307161 6 7 8 9 10 6 C 0.000000 7 H 3.827464 0.000000 8 H 3.056940 2.629799 0.000000 9 H 2.140578 4.283257 2.277897 0.000000 10 H 1.105405 4.929423 3.897303 2.429614 0.000000 11 H 3.400274 2.533895 4.181994 4.994551 4.312587 12 H 2.185706 4.302391 4.585648 4.294917 2.516399 13 H 2.128088 3.983604 3.062518 1.807323 2.626368 14 H 3.401412 2.431470 1.823683 2.721787 4.320932 15 C 2.110770 3.532197 2.510690 2.879073 2.687211 16 C 2.968303 2.472570 2.307925 3.650482 3.831187 17 O 3.850415 3.834263 1.801728 3.158077 4.434915 18 H 1.869871 4.129495 3.464392 3.312309 2.182532 19 H 3.436297 2.398194 3.226611 4.529652 4.328407 20 C 3.963041 2.823961 1.931354 3.851103 4.778765 21 O 5.087222 3.062887 2.668876 4.832994 5.954925 22 C 2.881434 4.230443 2.239520 2.501391 3.230182 23 O 3.394307 5.338637 3.076501 2.567258 3.382903 11 12 13 14 15 11 H 0.000000 12 H 2.480038 0.000000 13 H 4.519546 4.051736 0.000000 14 H 4.263253 4.971224 2.376197 0.000000 15 C 3.362394 2.789706 3.742799 3.823418 0.000000 16 C 2.718409 3.287245 4.214833 3.525231 1.419809 17 O 4.957854 5.069343 4.501980 3.620034 2.338978 18 H 3.254145 1.924844 3.907025 4.497801 1.103652 19 H 1.935014 3.084730 4.767904 4.087513 2.221158 20 C 4.007250 4.720924 4.737372 3.487244 2.339767 21 O 4.650103 5.772587 5.620414 3.940532 3.546733 22 C 4.704225 4.145031 3.963383 3.888988 1.468996 23 O 5.784790 4.855180 4.283529 4.584955 2.491640 16 17 18 19 20 16 C 0.000000 17 O 2.333272 0.000000 18 H 2.207757 3.418204 0.000000 19 H 1.102082 3.397350 2.598506 0.000000 20 C 1.483299 1.407089 3.386411 2.326744 0.000000 21 O 2.500610 2.241373 4.566391 3.027979 1.218428 22 C 2.325302 1.416845 2.344418 3.374674 2.298750 23 O 3.536014 2.239344 3.065339 4.564021 3.419428 21 22 23 21 O 0.000000 22 C 3.425405 0.000000 23 O 4.448917 1.219980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181985 -0.168542 -0.838822 2 6 0 1.695452 -1.427822 -0.492649 3 6 0 0.781768 -1.498238 0.575947 4 6 0 0.425193 -0.387378 1.514627 5 6 0 1.293829 0.840407 1.338248 6 6 0 1.903471 0.912151 -0.014312 7 1 0 0.358290 -2.475259 0.873015 8 1 0 -0.670861 -0.091948 1.293159 9 1 0 0.651113 1.750893 1.505617 10 1 0 2.261125 1.916480 -0.306417 11 1 0 1.950371 -2.312637 -1.091535 12 1 0 2.722238 -0.062064 -1.791343 13 1 0 2.118105 0.880343 2.102686 14 1 0 0.448938 -0.743024 2.576891 15 6 0 0.098075 0.492746 -1.024260 16 6 0 -0.329866 -0.850977 -0.859541 17 8 0 -1.923379 0.520705 0.152073 18 1 0 0.982710 0.746701 -1.633337 19 1 0 0.139067 -1.698493 -1.385283 20 6 0 -1.658338 -0.815410 -0.200701 21 8 0 -2.491184 -1.647220 0.113985 22 6 0 -0.917864 1.351561 -0.401161 23 8 0 -1.060853 2.551268 -0.232021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536810 0.9666196 0.7252919 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 437.1552260162 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 16.648400 Diff= 0.123D+02 RMSDP= 0.188D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 3.501065 Diff=-0.131D+02 RMSDP= 0.531D-02. It= 3 PL= 0.170D-01 DiagD=F ESCF= 2.588190 Diff=-0.913D+00 RMSDP= 0.250D-02. It= 4 PL= 0.482D-02 DiagD=F ESCF= 2.442773 Diff=-0.145D+00 RMSDP= 0.373D-03. It= 5 PL= 0.165D-02 DiagD=F ESCF= 2.482090 Diff= 0.393D-01 RMSDP= 0.180D-03. It= 6 PL= 0.871D-03 DiagD=F ESCF= 2.481406 Diff=-0.684D-03 RMSDP= 0.221D-03. It= 7 PL= 0.214D-03 DiagD=F ESCF= 2.480769 Diff=-0.636D-03 RMSDP= 0.540D-04. It= 8 PL= 0.117D-03 DiagD=F ESCF= 2.480994 Diff= 0.225D-03 RMSDP= 0.421D-04. It= 9 PL= 0.773D-04 DiagD=F ESCF= 2.480966 Diff=-0.275D-04 RMSDP= 0.110D-03. It= 10 PL= 0.420D-04 DiagD=F ESCF= 2.480852 Diff=-0.114D-03 RMSDP= 0.109D-04. It= 11 PL= 0.289D-04 DiagD=F ESCF= 2.480923 Diff= 0.713D-04 RMSDP= 0.839D-05. 3-point extrapolation. It= 12 PL= 0.180D-04 DiagD=F ESCF= 2.480922 Diff=-0.109D-05 RMSDP= 0.193D-04. It= 13 PL= 0.637D-04 DiagD=F ESCF= 2.480921 Diff=-0.654D-06 RMSDP= 0.967D-05. It= 14 PL= 0.204D-04 DiagD=F ESCF= 2.480923 Diff= 0.129D-05 RMSDP= 0.771D-05. It= 15 PL= 0.159D-04 DiagD=F ESCF= 2.480922 Diff=-0.915D-06 RMSDP= 0.277D-04. It= 16 PL= 0.200D-05 DiagD=F ESCF= 2.480915 Diff=-0.669D-05 RMSDP= 0.551D-06. It= 17 PL= 0.223D-05 DiagD=F ESCF= 2.480920 Diff= 0.514D-05 RMSDP= 0.350D-06. It= 18 PL= 0.741D-06 DiagD=F ESCF= 2.480920 Diff=-0.208D-08 RMSDP= 0.433D-06. It= 19 PL= 0.402D-06 DiagD=F ESCF= 2.480920 Diff=-0.229D-08 RMSDP= 0.171D-06. It= 20 PL= 0.311D-06 DiagD=F ESCF= 2.480920 Diff= 0.207D-09 RMSDP= 0.135D-06. 3-point extrapolation. It= 21 PL= 0.273D-06 DiagD=F ESCF= 2.480920 Diff=-0.180D-09 RMSDP= 0.428D-06. It= 22 PL= 0.118D-05 DiagD=F ESCF= 2.480920 Diff=-0.166D-09 RMSDP= 0.147D-06. It= 23 PL= 0.285D-06 DiagD=F ESCF= 2.480920 Diff= 0.169D-09 RMSDP= 0.117D-06. It= 24 PL= 0.234D-06 DiagD=F ESCF= 2.480920 Diff=-0.258D-09 RMSDP= 0.367D-06. It= 25 PL= 0.106D-06 DiagD=F ESCF= 2.480920 Diff=-0.120D-08 RMSDP= 0.263D-07. Energy= 0.091173927469 NIter= 26. Dipole moment= 2.191717 -0.650373 -0.260036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.072218695 0.020799932 0.052973178 2 6 -0.050873653 -0.002674347 0.064941847 3 6 0.014176038 0.008738655 0.001651620 4 6 -0.006613719 0.003398386 0.015494626 5 6 -0.006567377 0.001433089 0.007240255 6 6 0.009904066 -0.009089396 0.020869716 7 1 -0.003138942 0.000719780 0.001226230 8 1 -0.013971101 0.010223666 0.051539603 9 1 -0.001017451 -0.001967593 0.001499251 10 1 0.000123362 -0.000574602 0.000284375 11 1 -0.002932437 0.002364982 0.002821395 12 1 -0.004492049 -0.003942350 0.004165012 13 1 0.000027051 0.001964994 0.000069555 14 1 -0.001968469 -0.000749184 0.000960738 15 6 0.040822397 -0.014317917 -0.039480774 16 6 0.019628907 0.011555742 -0.026923898 17 8 0.024309571 -0.007715566 -0.026931665 18 1 0.035161681 -0.020158759 -0.055885330 19 1 0.021689034 0.005657032 -0.049705487 20 6 -0.002221709 0.001382635 -0.016933396 21 8 0.001753322 0.001503768 -0.001002204 22 6 -0.004573126 -0.007947035 -0.009195361 23 8 0.002993299 -0.000605913 0.000320712 ------------------------------------------------------------------- Cartesian Forces: Max 0.072218695 RMS 0.022159808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117971597 RMS 0.017981979 Search for a saddle point. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.07777 0.00121 0.00228 0.01115 0.01440 Eigenvalues --- 0.01831 0.02067 0.02397 0.02523 0.02920 Eigenvalues --- 0.02947 0.03894 0.03990 0.04203 0.04771 Eigenvalues --- 0.04906 0.05343 0.07070 0.07668 0.08421 Eigenvalues --- 0.08593 0.09013 0.09295 0.09805 0.11030 Eigenvalues --- 0.11693 0.11851 0.12267 0.12499 0.13788 Eigenvalues --- 0.16196 0.17200 0.20062 0.20321 0.22664 Eigenvalues --- 0.25270 0.28171 0.30322 0.31452 0.31995 Eigenvalues --- 0.32698 0.32972 0.33412 0.35684 0.35871 Eigenvalues --- 0.36355 0.37325 0.37508 0.38985 0.39825 Eigenvalues --- 0.41451 0.42899 0.44053 0.49669 0.55205 Eigenvalues --- 0.66938 0.70258 0.73606 0.83540 1.00656 Eigenvalues --- 1.19208 1.20524 3.198001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15159 0.09487 0.00718 -0.00238 0.13859 R6 R7 R8 R9 R10 1 -0.00162 -0.16587 0.04214 0.01695 -0.02754 R11 R12 R13 R14 R15 1 0.01824 -0.00406 0.01402 0.00368 -0.00053 R16 R17 R18 R19 R20 1 0.00846 -0.07410 0.20615 -0.01045 -0.02626 R21 R22 R23 R24 R25 1 -0.00040 0.01293 -0.01511 -0.00028 0.00116 R26 A1 A2 A3 A4 1 0.00766 -0.00503 -0.01279 0.04264 0.01493 A5 A6 A7 A8 A9 1 -0.11350 0.03849 -0.08396 0.04987 0.02667 A10 A11 A12 A13 A14 1 0.07392 -0.03869 -0.05668 -0.02508 -0.01478 A15 A16 A17 A18 A19 1 0.02717 -0.02897 0.04326 -0.00420 -0.06160 A20 A21 A22 A23 A24 1 -0.01228 0.05295 0.02044 0.01148 -0.00868 A25 A26 A27 A28 A29 1 0.06261 -0.04553 -0.02821 -0.05669 -0.03128 A30 A31 A32 A33 A34 1 0.06711 -0.04892 -0.03688 -0.00696 0.02643 A35 A36 A37 A38 A39 1 -0.05063 0.00718 -0.01039 0.00387 0.02187 A40 A41 D1 D2 D3 1 -0.00394 -0.01606 0.03070 -0.05753 0.07962 D4 D5 D6 D7 D8 1 -0.00861 0.14501 0.05678 0.13441 0.02730 D9 D10 D11 D12 D13 1 0.08221 -0.02490 0.12804 0.02093 0.10444 D14 D15 D16 D17 D18 1 0.14790 0.10826 -0.20137 -0.00970 -0.11357 D19 D20 D21 D22 D23 1 0.07809 0.18547 0.12496 0.12581 0.00488 D24 D25 D26 D27 D28 1 -0.05564 -0.05479 -0.04245 -0.06364 -0.05151 D29 D30 D31 D32 D33 1 0.01053 -0.01066 0.00148 0.00851 -0.01268 D34 D35 D36 D37 D38 1 -0.00054 -0.13919 -0.03461 -0.09806 0.00652 D39 D40 D41 D42 D43 1 -0.10515 -0.00056 -0.10131 0.24272 -0.26359 D44 D45 D46 D47 D48 1 0.08044 0.05513 0.27074 -0.03367 0.02734 D49 D50 D51 D52 D53 1 -0.22883 -0.16783 -0.10048 -0.11990 0.27327 D54 D55 D56 D57 D58 1 0.25385 0.08446 0.09935 -0.03302 -0.08061 RFO step: Lambda0=1.653654828D-02 Lambda=-1.01657110D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.02702619 RMS(Int)= 0.00039039 Iteration 2 RMS(Cart)= 0.00040476 RMS(Int)= 0.00021921 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 0.02293 0.00000 -0.01053 -0.01043 2.62324 R2 2.62208 0.02225 0.00000 0.01454 0.01454 2.63662 R3 2.07913 0.00297 0.00000 -0.00035 -0.00035 2.07879 R4 3.22207 0.11797 0.00000 0.15425 0.15415 3.37622 R5 2.66020 0.02413 0.00000 0.01673 0.01672 2.67693 R6 2.07573 0.00202 0.00000 -0.00066 -0.00066 2.07507 R7 3.42890 0.07606 0.00000 0.10836 0.10864 3.53754 R8 2.82972 0.01436 0.00000 0.00156 0.00156 2.83128 R9 2.08911 0.00044 0.00000 0.00074 0.00074 2.08985 R10 2.86161 -0.00244 0.00000 -0.00145 -0.00143 2.86018 R11 2.18561 0.02612 0.00000 -0.00187 -0.00197 2.18364 R12 2.11738 -0.00010 0.00000 -0.00099 -0.00099 2.11639 R13 2.80688 -0.00261 0.00000 -0.00068 -0.00069 2.80620 R14 2.12968 0.00008 0.00000 0.00062 0.00062 2.13030 R15 2.12575 -0.00005 0.00000 -0.00070 -0.00070 2.12504 R16 2.08891 0.00058 0.00000 0.00015 0.00015 2.08906 R17 3.40477 0.07793 0.00000 0.09740 0.09728 3.50205 R18 2.68305 -0.00020 0.00000 0.02424 0.02427 2.70732 R19 2.08560 0.01869 0.00000 -0.00968 -0.00979 2.07581 R20 2.77600 -0.00559 0.00000 -0.00455 -0.00456 2.77144 R21 2.08263 0.00055 0.00000 -0.00300 -0.00300 2.07963 R22 2.80303 -0.00807 0.00000 -0.00048 -0.00036 2.80267 R23 2.65901 0.00165 0.00000 -0.00090 -0.00094 2.65808 R24 2.67745 0.01168 0.00000 0.00177 0.00164 2.67908 R25 2.30249 0.00222 0.00000 0.00071 0.00071 2.30321 R26 2.30543 0.00219 0.00000 0.00093 0.00093 2.30636 A1 2.07839 -0.00650 0.00000 -0.00487 -0.00512 2.07327 A2 2.06452 0.01245 0.00000 0.00865 0.00875 2.07327 A3 1.93394 -0.01313 0.00000 -0.00849 -0.00871 1.92524 A4 2.13842 -0.00533 0.00000 -0.00436 -0.00426 2.13416 A5 1.28454 0.02227 0.00000 -0.00985 -0.00967 1.27487 A6 1.46058 -0.00420 0.00000 0.00702 0.00695 1.46753 A7 2.04917 -0.00925 0.00000 -0.00480 -0.00504 2.04412 A8 2.10761 0.00534 0.00000 0.00911 0.00911 2.11672 A9 2.12258 0.00386 0.00000 -0.00608 -0.00603 2.11655 A10 2.20595 0.00266 0.00000 0.00202 0.00134 2.20729 A11 2.09072 -0.00304 0.00000 -0.00748 -0.00775 2.08298 A12 1.97791 -0.00001 0.00000 -0.00114 -0.00146 1.97645 A13 1.97347 0.00119 0.00000 -0.00062 -0.00087 1.97260 A14 1.87038 0.00813 0.00000 -0.00131 -0.00128 1.86910 A15 1.93241 -0.00234 0.00000 0.00242 0.00251 1.93492 A16 1.89041 -0.00860 0.00000 -0.00786 -0.00777 1.88264 A17 1.93438 -0.00136 0.00000 0.00693 0.00697 1.94135 A18 1.85740 0.00328 0.00000 -0.00016 -0.00019 1.85721 A19 1.96131 0.00046 0.00000 -0.00422 -0.00443 1.95688 A20 1.88663 -0.00092 0.00000 -0.00269 -0.00265 1.88398 A21 1.94976 0.00093 0.00000 0.00570 0.00575 1.95551 A22 1.90740 -0.00236 0.00000 -0.00142 -0.00134 1.90607 A23 1.89267 0.00197 0.00000 0.00246 0.00249 1.89516 A24 1.86323 -0.00021 0.00000 0.00024 0.00022 1.86346 A25 2.19675 0.00801 0.00000 0.00030 -0.00011 2.19664 A26 2.07792 -0.00431 0.00000 -0.00542 -0.00544 2.07248 A27 2.00128 -0.00385 0.00000 0.00155 0.00153 2.00281 A28 2.12162 -0.04262 0.00000 -0.01420 -0.01463 2.10700 A29 1.87092 0.00173 0.00000 -0.00365 -0.00347 1.86745 A30 2.28353 0.04183 0.00000 0.01393 0.01365 2.29718 A31 2.14624 -0.02474 0.00000 -0.01626 -0.01725 2.12899 A32 1.87421 0.00897 0.00000 -0.00509 -0.00556 1.86865 A33 2.22864 0.01825 0.00000 0.00293 0.00192 2.23056 A34 1.90208 0.00851 0.00000 0.00015 -0.00008 1.90200 A35 1.75494 0.01202 0.00000 -0.01419 -0.01419 1.74075 A36 1.87845 -0.01096 0.00000 0.00154 0.00165 1.88010 A37 2.36106 0.00619 0.00000 -0.00026 -0.00032 2.36074 A38 2.04289 0.00438 0.00000 -0.00145 -0.00150 2.04138 A39 1.88978 -0.01009 0.00000 0.00291 0.00284 1.89262 A40 2.36710 0.00718 0.00000 0.00190 0.00194 2.36904 A41 2.02567 0.00245 0.00000 -0.00481 -0.00477 2.02090 D1 0.15804 0.00874 0.00000 0.00865 0.00855 0.16659 D2 -3.07588 0.00822 0.00000 -0.01305 -0.01315 -3.08903 D3 -2.91981 -0.00165 0.00000 0.01884 0.01882 -2.90100 D4 0.12946 -0.00217 0.00000 -0.00286 -0.00289 0.12657 D5 -1.27807 -0.00895 0.00000 0.02615 0.02589 -1.25217 D6 1.77120 -0.00948 0.00000 0.00445 0.00419 1.77539 D7 0.17109 -0.00344 0.00000 0.04113 0.04111 0.21221 D8 -3.10671 -0.00522 0.00000 0.00773 0.00777 -3.09894 D9 -3.03708 0.00809 0.00000 0.03099 0.03096 -3.00611 D10 -0.03170 0.00631 0.00000 -0.00242 -0.00238 -0.03408 D11 2.00491 -0.00653 0.00000 0.02719 0.02714 2.03205 D12 -1.27290 -0.00830 0.00000 -0.00621 -0.00620 -1.27910 D13 0.72170 -0.02518 0.00000 0.02224 0.02221 0.74392 D14 -1.29380 -0.02631 0.00000 0.02903 0.02904 -1.26476 D15 2.77954 -0.01439 0.00000 0.03347 0.03345 2.81299 D16 -0.16776 -0.00732 0.00000 -0.05925 -0.05921 -0.22697 D17 3.12425 -0.00389 0.00000 -0.00180 -0.00183 3.12242 D18 3.06700 -0.00687 0.00000 -0.03821 -0.03836 3.02864 D19 0.07583 -0.00343 0.00000 0.01924 0.01901 0.09484 D20 -0.13574 -0.00012 0.00000 0.05521 0.05523 -0.08051 D21 1.94600 -0.00469 0.00000 0.04425 0.04428 1.99028 D22 -2.31838 0.00261 0.00000 0.04458 0.04464 -2.27374 D23 2.86375 -0.00361 0.00000 0.00044 0.00035 2.86411 D24 -1.33769 -0.00818 0.00000 -0.01052 -0.01060 -1.34829 D25 0.68111 -0.00088 0.00000 -0.01019 -0.01024 0.67087 D26 0.40507 0.00618 0.00000 -0.00654 -0.00661 0.39846 D27 2.51138 0.00289 0.00000 -0.01276 -0.01278 2.49859 D28 -1.72687 0.00260 0.00000 -0.01086 -0.01086 -1.73773 D29 -1.66509 0.00104 0.00000 0.00070 0.00063 -1.66445 D30 0.44122 -0.00224 0.00000 -0.00551 -0.00554 0.43568 D31 2.48616 -0.00254 0.00000 -0.00362 -0.00362 2.48254 D32 2.58665 0.00291 0.00000 0.00166 0.00159 2.58823 D33 -1.59023 -0.00038 0.00000 -0.00456 -0.00458 -1.59482 D34 0.45471 -0.00067 0.00000 -0.00266 -0.00266 0.45204 D35 -0.46401 -0.00615 0.00000 -0.04167 -0.04168 -0.50569 D36 2.80858 -0.00436 0.00000 -0.00907 -0.00902 2.79955 D37 -2.55831 -0.00369 0.00000 -0.03462 -0.03464 -2.59294 D38 0.71428 -0.00190 0.00000 -0.00202 -0.00198 0.71230 D39 1.69998 -0.00324 0.00000 -0.03549 -0.03555 1.66443 D40 -1.31061 -0.00145 0.00000 -0.00290 -0.00290 -1.31351 D41 -0.08616 -0.00027 0.00000 -0.02133 -0.02104 -0.10721 D42 -2.96920 -0.01323 0.00000 0.04608 0.04557 -2.92363 D43 2.94059 0.01086 0.00000 -0.05173 -0.05093 2.88965 D44 0.05754 -0.00210 0.00000 0.01568 0.01568 0.07323 D45 -1.00946 -0.01910 0.00000 -0.01704 -0.01642 -1.02588 D46 2.27734 -0.02799 0.00000 0.02341 0.02394 2.30128 D47 0.02124 0.01104 0.00000 0.00132 0.00127 0.02252 D48 3.12160 -0.00401 0.00000 0.00115 0.00123 3.12284 D49 3.03341 0.01548 0.00000 -0.03567 -0.03593 2.99748 D50 -0.14941 0.00043 0.00000 -0.03584 -0.03597 -0.18538 D51 -0.11699 -0.00689 0.00000 -0.02752 -0.02752 -0.14450 D52 3.07006 0.00428 0.00000 -0.02244 -0.02248 3.04758 D53 -2.98407 -0.01220 0.00000 0.04786 0.04803 -2.93604 D54 0.20297 -0.00103 0.00000 0.05295 0.05307 0.25604 D55 0.13116 0.01413 0.00000 0.02893 0.02900 0.16016 D56 -3.04634 0.00546 0.00000 0.02493 0.02504 -3.02130 D57 -0.09640 -0.01609 0.00000 -0.01909 -0.01905 -0.11545 D58 3.07729 -0.00457 0.00000 -0.01909 -0.01915 3.05813 Item Value Threshold Converged? Maximum Force 0.117972 0.000450 NO RMS Force 0.017982 0.000300 NO Maximum Displacement 0.087577 0.001800 NO RMS Displacement 0.027029 0.001200 NO Predicted change in Energy=-2.968845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.209104 -0.674843 -0.665624 2 6 0 -1.176615 0.710825 -0.742083 3 6 0 -0.004902 1.355989 -0.275697 4 6 0 1.090405 0.735015 0.536365 5 6 0 0.791834 -0.693084 0.939097 6 6 0 -0.199239 -1.332893 0.037115 7 1 0 0.067784 2.457834 -0.336345 8 1 0 2.039117 0.726390 -0.123272 9 1 0 1.757299 -1.273805 0.900847 10 1 0 -0.202984 -2.438062 0.063132 11 1 0 -1.976138 1.273120 -1.242455 12 1 0 -1.989111 -1.217846 -1.219555 13 1 0 0.412701 -0.763201 1.995456 14 1 0 1.331723 1.366246 1.429443 15 6 0 0.753304 -0.718871 -1.765416 16 6 0 0.617396 0.691923 -1.974399 17 8 0 2.889161 0.234641 -1.694888 18 1 0 -0.109725 -1.388793 -1.879561 19 1 0 -0.316206 1.138456 -2.348679 20 6 0 1.987477 1.255133 -2.047122 21 8 0 2.460853 2.352401 -2.286715 22 6 0 2.185628 -0.993291 -1.610476 23 8 0 2.868176 -1.982920 -1.399959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388156 0.000000 3 C 2.392995 1.416568 0.000000 4 C 2.953002 2.602767 1.498249 0.000000 5 C 2.564998 2.944846 2.511815 1.513540 0.000000 6 C 1.395242 2.395662 2.713983 2.487705 1.484975 7 H 3.398902 2.182932 1.105904 2.185287 3.475526 8 H 3.578902 3.274768 2.144211 1.155530 2.167775 9 H 3.407658 3.904591 3.377192 2.147778 1.127307 10 H 2.156920 3.392907 3.814298 3.459078 2.191329 11 H 2.171551 1.098082 2.197103 3.585728 4.035690 12 H 1.100047 2.146602 3.384166 4.047263 3.559327 13 H 3.117597 3.491819 3.134246 2.198382 1.124524 14 H 3.874423 3.381843 2.166604 1.119944 2.184664 15 C 2.250005 2.610714 2.664429 2.743285 2.704909 16 C 2.630027 2.176565 1.927130 2.555295 3.230655 17 O 4.322305 4.202990 3.412789 2.909362 3.492467 18 H 1.786617 2.615436 3.180754 3.433303 3.040009 19 H 2.630207 1.871983 2.107483 3.234933 3.923233 20 C 3.981391 3.465672 2.667901 2.783822 3.760666 21 O 5.026005 4.279233 3.334213 3.530417 4.739880 22 C 3.538129 3.868177 3.478387 2.965718 2.921148 23 O 4.344482 4.904018 4.546081 3.781136 3.383201 6 7 8 9 10 6 C 0.000000 7 H 3.818426 0.000000 8 H 3.045752 2.632385 0.000000 9 H 2.139525 4.279046 2.264734 0.000000 10 H 1.105482 4.919623 3.882721 2.428986 0.000000 11 H 3.403817 2.530257 4.204017 5.001912 4.315264 12 H 2.190000 4.303661 4.605270 4.305209 2.514849 13 H 2.129347 3.991407 3.058288 1.807438 2.630229 14 H 3.401142 2.430455 1.822291 2.725875 4.323758 15 C 2.129196 3.550160 2.537466 2.902570 2.685832 16 C 2.968663 2.470574 2.334342 3.664765 3.823789 17 O 3.872365 3.840364 1.853205 3.208482 4.449195 18 H 1.919580 4.148441 3.489423 3.351071 2.209915 19 H 3.437042 2.436738 3.266463 4.547289 4.315221 20 C 3.977895 2.838744 1.995854 3.890890 4.784452 21 O 5.104671 3.088986 2.739025 4.879027 5.963753 22 C 2.918471 4.244872 2.278277 2.562986 3.254811 23 O 3.449166 5.356655 3.107672 2.651527 3.432173 11 12 13 14 15 11 H 0.000000 12 H 2.491105 0.000000 13 H 4.509681 4.038775 0.000000 14 H 4.253193 4.972188 2.387366 0.000000 15 C 3.419264 2.840384 3.776524 3.858679 0.000000 16 C 2.756801 3.318266 4.233089 3.542755 1.432650 17 O 4.995425 5.112065 4.554908 3.669821 2.340095 18 H 3.312880 1.999231 3.959805 4.540652 1.098473 19 H 1.999310 3.102530 4.797824 4.128166 2.221195 20 C 4.044510 4.755392 4.784980 3.539613 2.345045 21 O 4.684252 5.804109 5.677931 4.007152 3.552491 22 C 4.753141 4.199011 4.024793 3.941786 1.466583 23 O 5.839004 4.920480 4.364162 4.645762 2.490795 16 17 18 19 20 16 C 0.000000 17 O 2.334127 0.000000 18 H 2.206145 3.415108 0.000000 19 H 1.100495 3.393921 2.578699 0.000000 20 C 1.483110 1.406594 3.378857 2.326264 0.000000 21 O 2.500612 2.240227 4.557431 3.031428 1.218806 22 C 2.330609 1.417710 2.344669 3.368747 2.298986 23 O 3.542707 2.237185 3.074232 4.558875 3.417519 21 22 23 21 O 0.000000 22 C 3.424428 0.000000 23 O 4.443788 1.220473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.203918 -0.121454 -0.861448 2 6 0 1.759637 -1.388144 -0.507770 3 6 0 0.834437 -1.472723 0.561583 4 6 0 0.487448 -0.381129 1.527384 5 6 0 1.322341 0.866615 1.335313 6 6 0 1.885225 0.957218 -0.035856 7 1 0 0.442292 -2.462164 0.862003 8 1 0 -0.617725 -0.100530 1.340014 9 1 0 0.660861 1.759635 1.524472 10 1 0 2.204235 1.971280 -0.339174 11 1 0 2.027702 -2.272564 -1.100835 12 1 0 2.733201 0.006606 -1.817252 13 1 0 2.167694 0.926684 2.074451 14 1 0 0.545698 -0.749507 2.583404 15 6 0 0.053095 0.517947 -1.027732 16 6 0 -0.322246 -0.853167 -0.849822 17 8 0 -1.949489 0.464443 0.181748 18 1 0 0.898958 0.788893 -1.674066 19 1 0 0.150015 -1.665773 -1.422298 20 6 0 -1.650610 -0.858733 -0.190251 21 8 0 -2.461060 -1.715630 0.116974 22 6 0 -0.986976 1.333149 -0.391680 23 8 0 -1.180769 2.526182 -0.222354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2485653 0.9455759 0.7140285 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 434.7884622970 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.736721 Diff= 0.114D+02 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 2.670401 Diff=-0.131D+02 RMSDP= 0.527D-02. It= 3 PL= 0.170D-01 DiagD=F ESCF= 1.768254 Diff=-0.902D+00 RMSDP= 0.245D-02. It= 4 PL= 0.478D-02 DiagD=F ESCF= 1.627292 Diff=-0.141D+00 RMSDP= 0.350D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= 1.665650 Diff= 0.384D-01 RMSDP= 0.158D-03. It= 6 PL= 0.854D-03 DiagD=F ESCF= 1.665093 Diff=-0.557D-03 RMSDP= 0.183D-03. It= 7 PL= 0.210D-03 DiagD=F ESCF= 1.664638 Diff=-0.455D-03 RMSDP= 0.415D-04. It= 8 PL= 0.114D-03 DiagD=F ESCF= 1.664807 Diff= 0.169D-03 RMSDP= 0.318D-04. It= 9 PL= 0.710D-04 DiagD=F ESCF= 1.664792 Diff=-0.158D-04 RMSDP= 0.710D-04. It= 10 PL= 0.341D-04 DiagD=F ESCF= 1.664742 Diff=-0.499D-04 RMSDP= 0.961D-05. It= 11 PL= 0.203D-04 DiagD=F ESCF= 1.664769 Diff= 0.274D-04 RMSDP= 0.740D-05. 3-point extrapolation. It= 12 PL= 0.146D-04 DiagD=F ESCF= 1.664768 Diff=-0.849D-06 RMSDP= 0.180D-04. It= 13 PL= 0.559D-04 DiagD=F ESCF= 1.664768 Diff=-0.441D-06 RMSDP= 0.847D-05. It= 14 PL= 0.172D-04 DiagD=F ESCF= 1.664769 Diff= 0.881D-06 RMSDP= 0.668D-05. It= 15 PL= 0.130D-04 DiagD=F ESCF= 1.664768 Diff=-0.690D-06 RMSDP= 0.237D-04. It= 16 PL= 0.209D-05 DiagD=F ESCF= 1.664763 Diff=-0.491D-05 RMSDP= 0.261D-06. It= 17 PL= 0.181D-05 DiagD=F ESCF= 1.664767 Diff= 0.380D-05 RMSDP= 0.149D-06. It= 18 PL= 0.436D-06 DiagD=F ESCF= 1.664767 Diff=-0.338D-09 RMSDP= 0.129D-06. It= 19 PL= 0.173D-06 DiagD=F ESCF= 1.664767 Diff=-0.262D-09 RMSDP= 0.601D-07. Energy= 0.061180251038 NIter= 20. Dipole moment= 2.241203 -0.591480 -0.290088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.057500470 0.016780718 0.047261013 2 6 -0.038464532 -0.001591865 0.058261764 3 6 0.012973518 0.005023770 -0.006563489 4 6 -0.005515925 0.002896245 0.010394958 5 6 -0.006042556 0.000792903 0.005271953 6 6 0.009540414 -0.006751690 0.009710746 7 1 -0.002864991 0.000316648 0.000677278 8 1 -0.012783943 0.008728436 0.043740158 9 1 -0.001172527 -0.001985277 0.001240692 10 1 0.000195050 -0.000220409 0.000083049 11 1 -0.001944035 0.002086036 0.002323694 12 1 -0.003112919 -0.003673226 0.004137643 13 1 -0.000094251 0.002220132 0.000011634 14 1 -0.002301691 -0.000896012 0.001137711 15 6 0.027146965 -0.004382339 -0.025914217 16 6 0.014298503 0.005708898 -0.016466150 17 8 0.019987081 -0.006227998 -0.023486147 18 1 0.030215860 -0.018774033 -0.048512747 19 1 0.019853811 0.005283046 -0.044008774 20 6 -0.002198655 0.000881776 -0.012469892 21 8 0.001293553 0.000953732 -0.000684332 22 6 -0.003529254 -0.006981959 -0.006628205 23 8 0.002020994 -0.000187533 0.000481659 ------------------------------------------------------------------- Cartesian Forces: Max 0.058261764 RMS 0.018173571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.091265800 RMS 0.013342998 Search for a saddle point. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.07206 0.00120 0.00212 0.01116 0.01441 Eigenvalues --- 0.01830 0.02069 0.02391 0.02517 0.02919 Eigenvalues --- 0.02945 0.03875 0.03986 0.04197 0.04701 Eigenvalues --- 0.04817 0.05290 0.07062 0.07486 0.08415 Eigenvalues --- 0.08496 0.08981 0.09263 0.09787 0.10980 Eigenvalues --- 0.11603 0.11761 0.12146 0.12468 0.13759 Eigenvalues --- 0.16009 0.17183 0.20045 0.20223 0.22553 Eigenvalues --- 0.24863 0.28136 0.30299 0.31379 0.31867 Eigenvalues --- 0.32650 0.32938 0.33316 0.35611 0.35858 Eigenvalues --- 0.36243 0.37307 0.37495 0.38903 0.39762 Eigenvalues --- 0.41390 0.42854 0.44032 0.49624 0.55129 Eigenvalues --- 0.66671 0.69963 0.73474 0.83304 1.00202 Eigenvalues --- 1.19202 1.20518 3.186141000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15074 0.09474 0.00783 -0.00048 0.13979 R6 R7 R8 R9 R10 1 -0.00097 -0.17579 0.04356 0.01729 -0.02729 R11 R12 R13 R14 R15 1 0.02142 -0.00431 0.01444 0.00355 -0.00042 R16 R17 R18 R19 R20 1 0.00851 -0.08654 0.20632 -0.00228 -0.02923 R21 R22 R23 R24 R25 1 0.00317 0.01375 -0.01462 0.00038 0.00094 R26 A1 A2 A3 A4 1 0.00754 -0.00604 -0.01433 0.04321 0.01723 A5 A6 A7 A8 A9 1 -0.11291 0.03961 -0.08615 0.04883 0.02848 A10 A11 A12 A13 A14 1 0.07005 -0.04146 -0.05828 -0.02833 -0.01170 A15 A16 A17 A18 A19 1 0.02750 -0.02950 0.04451 -0.00554 -0.06192 A20 A21 A22 A23 A24 1 -0.01209 0.05376 0.02060 0.01104 -0.00933 A25 A26 A27 A28 A29 1 0.06020 -0.04493 -0.02887 -0.06086 -0.02819 A30 A31 A32 A33 A34 1 0.06290 -0.06312 -0.04038 -0.01438 0.02614 A35 A36 A37 A38 A39 1 -0.04539 0.00665 -0.00993 0.00401 0.01994 A40 A41 D1 D2 D3 1 -0.00180 -0.01629 0.03202 -0.05312 0.07793 D4 D5 D6 D7 D8 1 -0.00721 0.14514 0.06000 0.13053 0.02537 D9 D10 D11 D12 D13 1 0.08149 -0.02367 0.12620 0.02104 0.10247 D14 D15 D16 D17 D18 1 0.14607 0.10520 -0.20085 -0.00798 -0.11713 D19 D20 D21 D22 D23 1 0.07574 0.18445 0.12395 0.12510 0.00223 D24 D25 D26 D27 D28 1 -0.05827 -0.05712 -0.04181 -0.06217 -0.05028 D29 D30 D31 D32 D33 1 0.00880 -0.01155 0.00034 0.00841 -0.01195 D34 D35 D36 D37 D38 1 -0.00005 -0.13742 -0.03412 -0.09692 0.00638 D39 D40 D41 D42 D43 1 -0.10314 0.00016 -0.10063 0.23648 -0.25639 D44 D45 D46 D47 D48 1 0.08072 0.06059 0.27331 -0.03415 0.02677 D49 D50 D51 D52 D53 1 -0.22936 -0.16844 -0.10069 -0.12028 0.27469 D54 D55 D56 D57 D58 1 0.25510 0.08609 0.10108 -0.03319 -0.08059 RFO step: Lambda0=9.973230815D-03 Lambda=-7.81844451D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02545237 RMS(Int)= 0.00034492 Iteration 2 RMS(Cart)= 0.00039674 RMS(Int)= 0.00017424 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00017424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.01684 0.00000 -0.00679 -0.00674 2.61649 R2 2.63662 0.01369 0.00000 0.00991 0.00991 2.64653 R3 2.07879 0.00194 0.00000 -0.00047 -0.00047 2.07832 R4 3.37622 0.09127 0.00000 0.15542 0.15534 3.53155 R5 2.67693 0.01420 0.00000 0.01085 0.01084 2.68777 R6 2.07507 0.00142 0.00000 -0.00055 -0.00055 2.07452 R7 3.53754 0.06249 0.00000 0.12314 0.12328 3.66081 R8 2.83128 0.00891 0.00000 0.00105 0.00106 2.83234 R9 2.08985 0.00009 0.00000 0.00021 0.00021 2.09007 R10 2.86018 -0.00107 0.00000 -0.00078 -0.00077 2.85941 R11 2.18364 0.01605 0.00000 -0.00606 -0.00608 2.17756 R12 2.11639 -0.00009 0.00000 -0.00057 -0.00057 2.11582 R13 2.80620 -0.00201 0.00000 -0.00114 -0.00116 2.80504 R14 2.13030 -0.00002 0.00000 0.00021 0.00021 2.13051 R15 2.12504 -0.00010 0.00000 -0.00049 -0.00049 2.12455 R16 2.08906 0.00022 0.00000 -0.00059 -0.00059 2.08847 R17 3.50205 0.05979 0.00000 0.09567 0.09564 3.59769 R18 2.70732 -0.00232 0.00000 0.01696 0.01704 2.72435 R19 2.07581 0.01322 0.00000 -0.00905 -0.00910 2.06672 R20 2.77144 -0.00378 0.00000 -0.00206 -0.00207 2.76937 R21 2.07963 0.00060 0.00000 -0.00364 -0.00364 2.07599 R22 2.80267 -0.00560 0.00000 0.00143 0.00153 2.80420 R23 2.65808 0.00151 0.00000 -0.00054 -0.00059 2.65748 R24 2.67908 0.00804 0.00000 0.00149 0.00136 2.68045 R25 2.30321 0.00150 0.00000 0.00057 0.00057 2.30377 R26 2.30636 0.00137 0.00000 0.00067 0.00067 2.30702 A1 2.07327 -0.00438 0.00000 -0.00260 -0.00286 2.07041 A2 2.07327 0.00880 0.00000 0.00872 0.00882 2.08209 A3 1.92524 -0.01071 0.00000 -0.00984 -0.00999 1.91525 A4 2.13416 -0.00396 0.00000 -0.00676 -0.00666 2.12750 A5 1.27487 0.01600 0.00000 -0.00936 -0.00931 1.26556 A6 1.46753 -0.00244 0.00000 0.00731 0.00733 1.47487 A7 2.04412 -0.00465 0.00000 -0.00149 -0.00181 2.04231 A8 2.11672 0.00312 0.00000 0.00612 0.00617 2.12289 A9 2.11655 0.00144 0.00000 -0.00673 -0.00665 2.10990 A10 2.20729 0.00004 0.00000 -0.00541 -0.00615 2.20114 A11 2.08298 -0.00202 0.00000 -0.00620 -0.00650 2.07648 A12 1.97645 0.00125 0.00000 0.00209 0.00171 1.97817 A13 1.97260 0.00118 0.00000 0.00159 0.00132 1.97392 A14 1.86910 0.00587 0.00000 0.00087 0.00090 1.87000 A15 1.93492 -0.00186 0.00000 0.00074 0.00085 1.93578 A16 1.88264 -0.00614 0.00000 -0.00877 -0.00865 1.87399 A17 1.94135 -0.00089 0.00000 0.00514 0.00516 1.94651 A18 1.85721 0.00205 0.00000 -0.00020 -0.00023 1.85698 A19 1.95688 0.00121 0.00000 -0.00199 -0.00223 1.95465 A20 1.88398 -0.00079 0.00000 -0.00188 -0.00181 1.88217 A21 1.95551 0.00029 0.00000 0.00347 0.00354 1.95905 A22 1.90607 -0.00197 0.00000 -0.00078 -0.00067 1.90539 A23 1.89516 0.00109 0.00000 0.00121 0.00125 1.89641 A24 1.86346 0.00004 0.00000 -0.00006 -0.00009 1.86337 A25 2.19664 0.00356 0.00000 -0.00677 -0.00723 2.18941 A26 2.07248 -0.00222 0.00000 -0.00200 -0.00203 2.07046 A27 2.00281 -0.00165 0.00000 0.00398 0.00395 2.00675 A28 2.10700 -0.02711 0.00000 -0.00342 -0.00376 2.10324 A29 1.86745 0.00154 0.00000 -0.00229 -0.00215 1.86530 A30 2.29718 0.02641 0.00000 0.00137 0.00116 2.29834 A31 2.12899 -0.01638 0.00000 -0.01058 -0.01147 2.11752 A32 1.86865 0.00622 0.00000 -0.00511 -0.00549 1.86317 A33 2.23056 0.01221 0.00000 -0.00563 -0.00646 2.22410 A34 1.90200 0.00495 0.00000 -0.00128 -0.00141 1.90059 A35 1.74075 0.00622 0.00000 -0.02121 -0.02140 1.71935 A36 1.88010 -0.00743 0.00000 0.00208 0.00220 1.88230 A37 2.36074 0.00431 0.00000 -0.00079 -0.00085 2.35989 A38 2.04138 0.00283 0.00000 -0.00136 -0.00141 2.03997 A39 1.89262 -0.00688 0.00000 0.00256 0.00251 1.89513 A40 2.36904 0.00498 0.00000 0.00140 0.00142 2.37046 A41 2.02090 0.00158 0.00000 -0.00387 -0.00385 2.01705 D1 0.16659 0.00604 0.00000 0.00765 0.00761 0.17419 D2 -3.08903 0.00535 0.00000 -0.01340 -0.01351 -3.10254 D3 -2.90100 -0.00065 0.00000 0.01757 0.01762 -2.88337 D4 0.12657 -0.00134 0.00000 -0.00348 -0.00349 0.12308 D5 -1.25217 -0.00618 0.00000 0.02435 0.02429 -1.22788 D6 1.77539 -0.00687 0.00000 0.00329 0.00318 1.77857 D7 0.21221 -0.00062 0.00000 0.04354 0.04353 0.25573 D8 -3.09894 -0.00310 0.00000 0.00817 0.00821 -3.09073 D9 -3.00611 0.00688 0.00000 0.03395 0.03393 -2.97218 D10 -0.03408 0.00440 0.00000 -0.00142 -0.00138 -0.03546 D11 2.03205 -0.00439 0.00000 0.02805 0.02797 2.06002 D12 -1.27910 -0.00687 0.00000 -0.00733 -0.00734 -1.28645 D13 0.74392 -0.01545 0.00000 0.01707 0.01705 0.76097 D14 -1.26476 -0.01673 0.00000 0.02076 0.02081 -1.24395 D15 2.81299 -0.00783 0.00000 0.02824 0.02825 2.84124 D16 -0.22697 -0.00694 0.00000 -0.06079 -0.06071 -0.28768 D17 3.12242 -0.00249 0.00000 -0.00157 -0.00167 3.12075 D18 3.02864 -0.00637 0.00000 -0.04063 -0.04066 2.98798 D19 0.09484 -0.00191 0.00000 0.01858 0.01839 0.11323 D20 -0.08051 0.00217 0.00000 0.05798 0.05794 -0.02257 D21 1.99028 -0.00089 0.00000 0.04866 0.04863 2.03891 D22 -2.27374 0.00393 0.00000 0.04931 0.04932 -2.22442 D23 2.86411 -0.00239 0.00000 0.00106 0.00096 2.86506 D24 -1.34829 -0.00544 0.00000 -0.00826 -0.00835 -1.35664 D25 0.67087 -0.00062 0.00000 -0.00761 -0.00766 0.66321 D26 0.39846 0.00416 0.00000 -0.00649 -0.00658 0.39188 D27 2.49859 0.00192 0.00000 -0.00992 -0.00997 2.48863 D28 -1.73773 0.00164 0.00000 -0.00917 -0.00918 -1.74691 D29 -1.66445 0.00021 0.00000 -0.00276 -0.00282 -1.66728 D30 0.43568 -0.00202 0.00000 -0.00620 -0.00621 0.42947 D31 2.48254 -0.00231 0.00000 -0.00545 -0.00542 2.47712 D32 2.58823 0.00187 0.00000 -0.00016 -0.00024 2.58799 D33 -1.59482 -0.00036 0.00000 -0.00359 -0.00363 -1.59845 D34 0.45204 -0.00065 0.00000 -0.00284 -0.00284 0.44920 D35 -0.50569 -0.00570 0.00000 -0.04251 -0.04250 -0.54819 D36 2.79955 -0.00323 0.00000 -0.00791 -0.00786 2.79170 D37 -2.59294 -0.00415 0.00000 -0.03838 -0.03839 -2.63133 D38 0.71230 -0.00168 0.00000 -0.00378 -0.00375 0.70855 D39 1.66443 -0.00372 0.00000 -0.03855 -0.03860 1.62583 D40 -1.31351 -0.00125 0.00000 -0.00395 -0.00396 -1.31747 D41 -0.10721 -0.00016 0.00000 -0.02014 -0.01998 -0.12719 D42 -2.92363 -0.00916 0.00000 0.04145 0.04129 -2.88234 D43 2.88965 0.00785 0.00000 -0.04697 -0.04670 2.84295 D44 0.07323 -0.00115 0.00000 0.01462 0.01458 0.08780 D45 -1.02588 -0.01349 0.00000 -0.01838 -0.01807 -1.04395 D46 2.30128 -0.01949 0.00000 0.01653 0.01676 2.31804 D47 0.02252 0.00763 0.00000 -0.00157 -0.00159 0.02092 D48 3.12284 -0.00287 0.00000 0.00121 0.00122 3.12406 D49 2.99748 0.01022 0.00000 -0.03308 -0.03310 2.96439 D50 -0.18538 -0.00028 0.00000 -0.03029 -0.03028 -0.21566 D51 -0.14450 -0.00514 0.00000 -0.02300 -0.02297 -0.16747 D52 3.04758 0.00256 0.00000 -0.02126 -0.02121 3.02637 D53 -2.93604 -0.00770 0.00000 0.04451 0.04444 -2.89160 D54 0.25604 0.00000 0.00000 0.04625 0.04620 0.30225 D55 0.16016 0.01011 0.00000 0.02255 0.02258 0.18275 D56 -3.02130 0.00414 0.00000 0.02117 0.02119 -3.00011 D57 -0.11545 -0.01139 0.00000 -0.01317 -0.01312 -0.12857 D58 3.05813 -0.00339 0.00000 -0.01543 -0.01540 3.04273 Item Value Threshold Converged? Maximum Force 0.091266 0.000450 NO RMS Force 0.013343 0.000300 NO Maximum Displacement 0.091184 0.001800 NO RMS Displacement 0.025412 0.001200 NO Predicted change in Energy=-2.450672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227122 -0.667980 -0.643099 2 6 0 -1.191627 0.714241 -0.715833 3 6 0 0.002143 1.353638 -0.281043 4 6 0 1.080289 0.735931 0.557091 5 6 0 0.777198 -0.691793 0.956236 6 6 0 -0.198150 -1.330689 0.037631 7 1 0 0.073102 2.455591 -0.343797 8 1 0 2.039096 0.718394 -0.081820 9 1 0 1.744399 -1.270505 0.930040 10 1 0 -0.200034 -2.435736 0.054079 11 1 0 -1.990850 1.285745 -1.205495 12 1 0 -2.012082 -1.215399 -1.185065 13 1 0 0.383514 -0.765615 2.006726 14 1 0 1.306851 1.372783 1.449664 15 6 0 0.770263 -0.727643 -1.783477 16 6 0 0.625968 0.693568 -1.977733 17 8 0 2.902027 0.239106 -1.709749 18 1 0 -0.082418 -1.397117 -1.927814 19 1 0 -0.299073 1.123220 -2.385833 20 6 0 1.996916 1.254442 -2.066804 21 8 0 2.468992 2.349271 -2.321186 22 6 0 2.203819 -0.993333 -1.635249 23 8 0 2.895613 -1.979756 -1.438261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384588 0.000000 3 C 2.393557 1.422306 0.000000 4 C 2.955599 2.604306 1.498810 0.000000 5 C 2.564320 2.940921 2.513038 1.513134 0.000000 6 C 1.400485 2.395087 2.710587 2.484987 1.484361 7 H 3.396595 2.184090 1.106017 2.187066 3.477335 8 H 3.592387 3.292348 2.142989 1.152313 2.158373 9 H 3.415807 3.907475 3.374657 2.146140 1.127418 10 H 2.160077 3.390926 3.809532 3.457125 2.193218 11 H 2.171776 1.097791 2.198009 3.583421 4.030612 12 H 1.099798 2.148682 3.387374 4.050377 3.555195 13 H 3.102459 3.476114 3.141746 2.200358 1.124263 14 H 3.868512 3.371267 2.167482 1.119641 2.187802 15 C 2.300776 2.658554 2.679375 2.777846 2.739957 16 C 2.658760 2.212797 1.924476 2.575565 3.248118 17 O 4.360094 4.239296 3.419461 2.950276 3.533970 18 H 1.868818 2.675271 3.207126 3.475131 3.090981 19 H 2.665857 1.937219 2.138683 3.273139 3.952475 20 C 4.014606 3.504817 2.679161 2.827346 3.796619 21 O 5.057770 4.318636 3.352434 3.579923 4.780349 22 C 3.586304 3.910267 3.491350 3.009822 2.973545 23 O 4.398861 4.948237 4.563205 3.827765 3.446758 6 7 8 9 10 6 C 0.000000 7 H 3.815099 0.000000 8 H 3.036162 2.636592 0.000000 9 H 2.138578 4.277813 2.250872 0.000000 10 H 1.105171 4.915078 3.870491 2.430203 0.000000 11 H 3.406591 2.524076 4.221967 5.004700 4.317751 12 H 2.190576 4.304868 4.622634 4.311363 2.511617 13 H 2.129549 3.999685 3.050452 1.807256 2.634893 14 H 3.401121 2.431278 1.819299 2.729181 4.327028 15 C 2.148935 3.562540 2.568385 2.933738 2.689920 16 C 2.972958 2.465793 2.364748 3.682882 3.821398 17 O 3.889562 3.844665 1.903818 3.253847 4.459669 18 H 1.969969 4.168531 3.519077 3.394204 2.240639 19 H 3.450367 2.466503 3.307476 4.571730 4.316150 20 C 3.991224 2.848258 2.056524 3.926857 4.789796 21 O 5.120525 3.108322 2.803451 4.919176 5.971757 22 C 2.946489 4.254748 2.317388 2.620802 3.273052 23 O 3.488684 5.369983 3.139039 2.727120 3.466702 11 12 13 14 15 11 H 0.000000 12 H 2.501318 0.000000 13 H 4.490440 4.016057 0.000000 14 H 4.234652 4.965460 2.394915 0.000000 15 C 3.465768 2.887463 3.810074 3.892675 0.000000 16 C 2.791911 3.351386 4.250167 3.559773 1.441665 17 O 5.028914 5.151635 4.600496 3.716410 2.341892 18 H 3.370699 2.075645 4.012043 4.583641 1.093660 19 H 2.069232 3.137735 4.829928 4.165611 2.220813 20 C 4.079842 4.790578 4.824660 3.585490 2.348109 21 O 4.718691 5.837608 5.725606 4.064900 3.555590 22 C 4.793135 4.245680 4.077911 3.989956 1.465485 23 O 5.881768 4.973310 4.433138 4.701467 2.490797 16 17 18 19 20 16 C 0.000000 17 O 2.336407 0.000000 18 H 2.208001 3.410526 0.000000 19 H 1.098567 3.389070 2.570763 0.000000 20 C 1.483917 1.406280 3.372494 2.321759 0.000000 21 O 2.501210 2.239235 4.549710 3.028129 1.219105 22 C 2.335068 1.418432 2.339982 3.362684 2.298161 23 O 3.548095 2.235418 3.073727 4.553281 3.415079 21 22 23 21 O 0.000000 22 C 3.422547 0.000000 23 O 4.438698 1.220825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223488 -0.088736 -0.876718 2 6 0 1.806873 -1.359799 -0.519064 3 6 0 0.866381 -1.456309 0.543535 4 6 0 0.540618 -0.380869 1.535371 5 6 0 1.352522 0.879726 1.332181 6 6 0 1.872321 0.988773 -0.053908 7 1 0 0.496410 -2.454813 0.842508 8 1 0 -0.567797 -0.104244 1.384638 9 1 0 0.682281 1.760561 1.546611 10 1 0 2.162768 2.008855 -0.364514 11 1 0 2.084506 -2.243689 -1.107964 12 1 0 2.747713 0.056688 -1.832540 13 1 0 2.217436 0.948786 2.047109 14 1 0 0.631182 -0.763357 2.583750 15 6 0 0.014442 0.534959 -1.033836 16 6 0 -0.322576 -0.853939 -0.844679 17 8 0 -1.967572 0.427700 0.208974 18 1 0 0.822356 0.822770 -1.712460 19 1 0 0.136007 -1.641576 -1.458013 20 6 0 -1.649160 -0.885533 -0.180460 21 8 0 -2.445528 -1.758142 0.120485 22 6 0 -1.037019 1.320431 -0.381832 23 8 0 -1.264426 2.507667 -0.211042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2454615 0.9278536 0.7045206 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 432.7944781412 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 15.003920 Diff= 0.107D+02 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.986823 Diff=-0.130D+02 RMSDP= 0.524D-02. It= 3 PL= 0.170D-01 DiagD=F ESCF= 1.090981 Diff=-0.896D+00 RMSDP= 0.241D-02. It= 4 PL= 0.468D-02 DiagD=F ESCF= 0.952776 Diff=-0.138D+00 RMSDP= 0.333D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= 0.990583 Diff= 0.378D-01 RMSDP= 0.140D-03. It= 6 PL= 0.825D-03 DiagD=F ESCF= 0.990119 Diff=-0.464D-03 RMSDP= 0.150D-03. It= 7 PL= 0.197D-03 DiagD=F ESCF= 0.989794 Diff=-0.325D-03 RMSDP= 0.288D-04. It= 8 PL= 0.106D-03 DiagD=F ESCF= 0.989925 Diff= 0.131D-03 RMSDP= 0.214D-04. It= 9 PL= 0.652D-04 DiagD=F ESCF= 0.989918 Diff=-0.722D-05 RMSDP= 0.409D-04. It= 10 PL= 0.248D-04 DiagD=F ESCF= 0.989901 Diff=-0.174D-04 RMSDP= 0.723D-05. It= 11 PL= 0.145D-04 DiagD=F ESCF= 0.989909 Diff= 0.812D-05 RMSDP= 0.554D-05. 3-point extrapolation. It= 12 PL= 0.108D-04 DiagD=F ESCF= 0.989908 Diff=-0.477D-06 RMSDP= 0.139D-04. It= 13 PL= 0.423D-04 DiagD=F ESCF= 0.989908 Diff=-0.229D-06 RMSDP= 0.633D-05. It= 14 PL= 0.126D-04 DiagD=F ESCF= 0.989909 Diff= 0.460D-06 RMSDP= 0.493D-05. It= 15 PL= 0.944D-05 DiagD=F ESCF= 0.989908 Diff=-0.378D-06 RMSDP= 0.162D-04. It= 16 PL= 0.140D-05 DiagD=F ESCF= 0.989906 Diff=-0.233D-05 RMSDP= 0.252D-06. It= 17 PL= 0.145D-05 DiagD=F ESCF= 0.989908 Diff= 0.176D-05 RMSDP= 0.167D-06. It= 18 PL= 0.580D-06 DiagD=F ESCF= 0.989908 Diff=-0.426D-09 RMSDP= 0.198D-06. It= 19 PL= 0.261D-06 DiagD=F ESCF= 0.989908 Diff=-0.536D-09 RMSDP= 0.739D-07. Energy= 0.036379145056 NIter= 20. Dipole moment= 2.277861 -0.551561 -0.319377 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045190812 0.013590705 0.041602851 2 6 -0.029180954 -0.001128340 0.051024449 3 6 0.011830774 0.001720491 -0.011812869 4 6 -0.004586563 0.002601568 0.006923907 5 6 -0.005219027 0.000108986 0.003907467 6 6 0.008822704 -0.004402754 0.001796066 7 1 -0.002367420 0.000116226 0.000292342 8 1 -0.010830239 0.007707105 0.035930412 9 1 -0.001213429 -0.001968014 0.001156861 10 1 0.000410370 -0.000013764 -0.000209812 11 1 -0.001401456 0.001729302 0.001900619 12 1 -0.002335598 -0.003172697 0.003925832 13 1 -0.000220870 0.002364473 -0.000009281 14 1 -0.002597373 -0.001027452 0.001311352 15 6 0.017249069 0.002233301 -0.014689683 16 6 0.010343759 0.001719352 -0.008233174 17 8 0.015974701 -0.005138672 -0.020406894 18 1 0.025511911 -0.017369228 -0.042356286 19 1 0.017494654 0.005054148 -0.038553672 20 6 -0.001948121 0.000555912 -0.008771477 21 8 0.000879308 0.000562492 -0.000429148 22 6 -0.002702600 -0.005853664 -0.004924547 23 8 0.001277213 0.000010525 0.000624685 ------------------------------------------------------------------- Cartesian Forces: Max 0.051024449 RMS 0.015016405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.070006713 RMS 0.009828267 Search for a saddle point. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06959 0.00118 0.00226 0.01116 0.01440 Eigenvalues --- 0.01827 0.02074 0.02386 0.02510 0.02909 Eigenvalues --- 0.02942 0.03829 0.03979 0.04188 0.04561 Eigenvalues --- 0.04794 0.05276 0.07043 0.07311 0.08387 Eigenvalues --- 0.08418 0.08960 0.09226 0.09767 0.10924 Eigenvalues --- 0.11450 0.11671 0.12027 0.12446 0.13732 Eigenvalues --- 0.15808 0.17172 0.20017 0.20122 0.22406 Eigenvalues --- 0.24536 0.28094 0.30261 0.31258 0.31762 Eigenvalues --- 0.32605 0.32900 0.33250 0.35536 0.35848 Eigenvalues --- 0.36172 0.37288 0.37481 0.38821 0.39715 Eigenvalues --- 0.41316 0.42811 0.44015 0.49578 0.55077 Eigenvalues --- 0.66366 0.69661 0.73390 0.83107 0.99718 Eigenvalues --- 1.19196 1.20513 3.174821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15066 0.09372 0.00826 0.00623 0.14025 R6 R7 R8 R9 R10 1 -0.00023 -0.18071 0.04455 0.01755 -0.02708 R11 R12 R13 R14 R15 1 0.02331 -0.00447 0.01496 0.00349 -0.00035 R16 R17 R18 R19 R20 1 0.00860 -0.09231 0.20572 0.00370 -0.03173 R21 R22 R23 R24 R25 1 0.00678 0.01423 -0.01462 0.00054 0.00082 R26 A1 A2 A3 A4 1 0.00742 -0.00787 -0.01527 0.04202 0.01967 A5 A6 A7 A8 A9 1 -0.11227 0.04062 -0.08731 0.04791 0.02939 A10 A11 A12 A13 A14 1 0.06585 -0.04420 -0.05983 -0.03166 -0.00878 A15 A16 A17 A18 A19 1 0.02802 -0.02929 0.04567 -0.00729 -0.06212 A20 A21 A22 A23 A24 1 -0.01196 0.05432 0.02081 0.01041 -0.00948 A25 A26 A27 A28 A29 1 0.05799 -0.04441 -0.02971 -0.06566 -0.02559 A30 A31 A32 A33 A34 1 0.06002 -0.07498 -0.04344 -0.02239 0.02548 A35 A36 A37 A38 A39 1 -0.04310 0.00675 -0.00982 0.00385 0.01847 A40 A41 D1 D2 D3 1 -0.00038 -0.01639 0.03165 -0.04986 0.07642 D4 D5 D6 D7 D8 1 -0.00509 0.14456 0.06305 0.12792 0.02502 D9 D10 D11 D12 D13 1 0.08013 -0.02277 0.12343 0.02053 0.10281 D14 D15 D16 D17 D18 1 0.14689 0.10482 -0.19880 -0.00622 -0.11956 D19 D20 D21 D22 D23 1 0.07303 0.18311 0.12307 0.12410 0.00059 D24 D25 D26 D27 D28 1 -0.05945 -0.05843 -0.04199 -0.06174 -0.04968 D29 D30 D31 D32 D33 1 0.00623 -0.01352 -0.00145 0.00762 -0.01213 D34 D35 D36 D37 D38 1 -0.00007 -0.13530 -0.03371 -0.09521 0.00639 D39 D40 D41 D42 D43 1 -0.10103 0.00057 -0.09780 0.23419 -0.25252 D44 D45 D46 D47 D48 1 0.07947 0.06208 0.27598 -0.03355 0.02665 D49 D50 D51 D52 D53 1 -0.23144 -0.17124 -0.09958 -0.11954 0.27494 D54 D55 D56 D57 D58 1 0.25498 0.08680 0.10207 -0.03342 -0.08014 RFO step: Lambda0=4.719492023D-03 Lambda=-6.05368958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.02484412 RMS(Int)= 0.00035052 Iteration 2 RMS(Cart)= 0.00043948 RMS(Int)= 0.00015003 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61649 0.01169 0.00000 -0.00251 -0.00249 2.61400 R2 2.64653 0.00770 0.00000 0.00422 0.00423 2.65076 R3 2.07832 0.00131 0.00000 -0.00051 -0.00051 2.07781 R4 3.53155 0.07001 0.00000 0.15841 0.15837 3.68992 R5 2.68777 0.00767 0.00000 0.00412 0.00412 2.69189 R6 2.07452 0.00107 0.00000 -0.00026 -0.00026 2.07426 R7 3.66081 0.05056 0.00000 0.13952 0.13952 3.80033 R8 2.83234 0.00519 0.00000 0.00029 0.00030 2.83264 R9 2.09007 -0.00005 0.00000 -0.00030 -0.00030 2.08977 R10 2.85941 -0.00010 0.00000 0.00006 0.00006 2.85947 R11 2.17756 0.00930 0.00000 -0.00886 -0.00881 2.16874 R12 2.11582 -0.00006 0.00000 -0.00008 -0.00008 2.11574 R13 2.80504 -0.00132 0.00000 -0.00142 -0.00146 2.80357 R14 2.13051 -0.00006 0.00000 -0.00018 -0.00018 2.13034 R15 2.12455 -0.00009 0.00000 -0.00020 -0.00020 2.12434 R16 2.08847 0.00001 0.00000 -0.00121 -0.00121 2.08726 R17 3.59769 0.04485 0.00000 0.09567 0.09572 3.69341 R18 2.72435 -0.00351 0.00000 0.00715 0.00725 2.73160 R19 2.06672 0.00973 0.00000 -0.00706 -0.00706 2.05965 R20 2.76937 -0.00253 0.00000 0.00048 0.00045 2.76982 R21 2.07599 0.00082 0.00000 -0.00336 -0.00336 2.07263 R22 2.80420 -0.00376 0.00000 0.00287 0.00292 2.80712 R23 2.65748 0.00120 0.00000 -0.00031 -0.00037 2.65712 R24 2.68045 0.00525 0.00000 0.00130 0.00121 2.68165 R25 2.30377 0.00094 0.00000 0.00044 0.00044 2.30422 R26 2.30702 0.00082 0.00000 0.00034 0.00034 2.30737 A1 2.07041 -0.00273 0.00000 -0.00062 -0.00087 2.06954 A2 2.08209 0.00573 0.00000 0.00795 0.00806 2.09015 A3 1.91525 -0.00834 0.00000 -0.01166 -0.01172 1.90352 A4 2.12750 -0.00269 0.00000 -0.00804 -0.00794 2.11956 A5 1.26556 0.01071 0.00000 -0.00870 -0.00875 1.25681 A6 1.47487 -0.00090 0.00000 0.00831 0.00840 1.48326 A7 2.04231 -0.00169 0.00000 0.00227 0.00190 2.04421 A8 2.12289 0.00151 0.00000 0.00249 0.00259 2.12548 A9 2.10990 0.00008 0.00000 -0.00701 -0.00689 2.10301 A10 2.20114 -0.00161 0.00000 -0.01283 -0.01355 2.18759 A11 2.07648 -0.00129 0.00000 -0.00433 -0.00463 2.07184 A12 1.97817 0.00179 0.00000 0.00504 0.00465 1.98282 A13 1.97392 0.00102 0.00000 0.00359 0.00331 1.97723 A14 1.87000 0.00416 0.00000 0.00326 0.00328 1.87328 A15 1.93578 -0.00142 0.00000 -0.00109 -0.00094 1.93483 A16 1.87399 -0.00416 0.00000 -0.00864 -0.00850 1.86549 A17 1.94651 -0.00062 0.00000 0.00247 0.00249 1.94900 A18 1.85698 0.00115 0.00000 -0.00009 -0.00011 1.85687 A19 1.95465 0.00155 0.00000 0.00040 0.00013 1.95478 A20 1.88217 -0.00064 0.00000 -0.00074 -0.00066 1.88151 A21 1.95905 -0.00014 0.00000 0.00069 0.00076 1.95981 A22 1.90539 -0.00152 0.00000 0.00016 0.00029 1.90568 A23 1.89641 0.00045 0.00000 -0.00031 -0.00027 1.89614 A24 1.86337 0.00016 0.00000 -0.00023 -0.00027 1.86310 A25 2.18941 0.00052 0.00000 -0.01360 -0.01409 2.17532 A26 2.07046 -0.00076 0.00000 0.00172 0.00169 2.07215 A27 2.00675 -0.00022 0.00000 0.00599 0.00595 2.01270 A28 2.10324 -0.01549 0.00000 0.00746 0.00723 2.11047 A29 1.86530 0.00132 0.00000 -0.00070 -0.00063 1.86467 A30 2.29834 0.01478 0.00000 -0.01081 -0.01091 2.28743 A31 2.11752 -0.01023 0.00000 -0.00318 -0.00385 2.11367 A32 1.86317 0.00417 0.00000 -0.00409 -0.00431 1.85886 A33 2.22410 0.00742 0.00000 -0.01331 -0.01382 2.21028 A34 1.90059 0.00255 0.00000 -0.00247 -0.00251 1.89808 A35 1.71935 0.00236 0.00000 -0.02718 -0.02748 1.69186 A36 1.88230 -0.00479 0.00000 0.00248 0.00257 1.88487 A37 2.35989 0.00284 0.00000 -0.00130 -0.00135 2.35854 A38 2.03997 0.00176 0.00000 -0.00109 -0.00114 2.03883 A39 1.89513 -0.00446 0.00000 0.00196 0.00193 1.89706 A40 2.37046 0.00328 0.00000 0.00077 0.00078 2.37124 A41 2.01705 0.00098 0.00000 -0.00258 -0.00258 2.01447 D1 0.17419 0.00406 0.00000 0.00559 0.00559 0.17978 D2 -3.10254 0.00317 0.00000 -0.01366 -0.01376 -3.11630 D3 -2.88337 0.00008 0.00000 0.01526 0.01535 -2.86802 D4 0.12308 -0.00082 0.00000 -0.00400 -0.00400 0.11908 D5 -1.22788 -0.00363 0.00000 0.02169 0.02180 -1.20608 D6 1.77857 -0.00452 0.00000 0.00244 0.00245 1.78102 D7 0.25573 0.00133 0.00000 0.04463 0.04461 0.30035 D8 -3.09073 -0.00155 0.00000 0.00940 0.00944 -3.08129 D9 -2.97218 0.00585 0.00000 0.03552 0.03549 -2.93669 D10 -0.03546 0.00296 0.00000 0.00029 0.00032 -0.03514 D11 2.06002 -0.00258 0.00000 0.02704 0.02697 2.08699 D12 -1.28645 -0.00546 0.00000 -0.00818 -0.00821 -1.29465 D13 0.76097 -0.00816 0.00000 0.01084 0.01082 0.77179 D14 -1.24395 -0.00940 0.00000 0.01157 0.01164 -1.23231 D15 2.84124 -0.00312 0.00000 0.02124 0.02126 2.86250 D16 -0.28768 -0.00659 0.00000 -0.05882 -0.05873 -0.34641 D17 3.12075 -0.00154 0.00000 -0.00169 -0.00184 3.11891 D18 2.98798 -0.00582 0.00000 -0.04049 -0.04041 2.94758 D19 0.11323 -0.00077 0.00000 0.01664 0.01648 0.12971 D20 -0.02257 0.00366 0.00000 0.05779 0.05769 0.03512 D21 2.03891 0.00183 0.00000 0.05135 0.05126 2.09017 D22 -2.22442 0.00484 0.00000 0.05254 0.05250 -2.17192 D23 2.86506 -0.00152 0.00000 0.00236 0.00225 2.86732 D24 -1.35664 -0.00335 0.00000 -0.00409 -0.00418 -1.36082 D25 0.66321 -0.00034 0.00000 -0.00289 -0.00293 0.66028 D26 0.39188 0.00259 0.00000 -0.00638 -0.00650 0.38537 D27 2.48863 0.00124 0.00000 -0.00643 -0.00649 2.48213 D28 -1.74691 0.00096 0.00000 -0.00678 -0.00680 -1.75371 D29 -1.66728 -0.00043 0.00000 -0.00688 -0.00693 -1.67421 D30 0.42947 -0.00178 0.00000 -0.00693 -0.00693 0.42255 D31 2.47712 -0.00206 0.00000 -0.00728 -0.00723 2.46989 D32 2.58799 0.00099 0.00000 -0.00299 -0.00310 2.58489 D33 -1.59845 -0.00036 0.00000 -0.00304 -0.00309 -1.60154 D34 0.44920 -0.00064 0.00000 -0.00339 -0.00340 0.44580 D35 -0.54819 -0.00522 0.00000 -0.04145 -0.04142 -0.58961 D36 2.79170 -0.00237 0.00000 -0.00702 -0.00698 2.78472 D37 -2.63133 -0.00440 0.00000 -0.04088 -0.04088 -2.67221 D38 0.70855 -0.00154 0.00000 -0.00645 -0.00643 0.70212 D39 1.62583 -0.00400 0.00000 -0.04052 -0.04056 1.58526 D40 -1.31747 -0.00115 0.00000 -0.00609 -0.00611 -1.32359 D41 -0.12719 -0.00019 0.00000 -0.01731 -0.01730 -0.14448 D42 -2.88234 -0.00566 0.00000 0.03391 0.03400 -2.84834 D43 2.84295 0.00493 0.00000 -0.03969 -0.03983 2.80312 D44 0.08780 -0.00053 0.00000 0.01153 0.01146 0.09927 D45 -1.04395 -0.00929 0.00000 -0.02089 -0.02089 -1.06484 D46 2.31804 -0.01306 0.00000 0.00596 0.00592 2.32396 D47 0.02092 0.00496 0.00000 -0.00416 -0.00415 0.01677 D48 3.12406 -0.00203 0.00000 0.00076 0.00072 3.12478 D49 2.96439 0.00643 0.00000 -0.02729 -0.02715 2.93724 D50 -0.21566 -0.00056 0.00000 -0.02237 -0.02228 -0.23794 D51 -0.16747 -0.00362 0.00000 -0.01543 -0.01539 -0.18286 D52 3.02637 0.00129 0.00000 -0.01763 -0.01753 3.00885 D53 -2.89160 -0.00430 0.00000 0.03673 0.03652 -2.85508 D54 0.30225 0.00061 0.00000 0.03453 0.03438 0.33662 D55 0.18275 0.00677 0.00000 0.01308 0.01307 0.19582 D56 -3.00011 0.00297 0.00000 0.01479 0.01473 -2.98538 D57 -0.12857 -0.00756 0.00000 -0.00553 -0.00550 -0.13408 D58 3.04273 -0.00224 0.00000 -0.00939 -0.00932 3.03341 Item Value Threshold Converged? Maximum Force 0.070007 0.000450 NO RMS Force 0.009828 0.000300 NO Maximum Displacement 0.095792 0.001800 NO RMS Displacement 0.024844 0.001200 NO Predicted change in Energy=-2.076898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240816 -0.664584 -0.616053 2 6 0 -1.201572 0.716304 -0.687062 3 6 0 0.009084 1.352932 -0.289340 4 6 0 1.069321 0.737752 0.573420 5 6 0 0.764148 -0.690435 0.969423 6 6 0 -0.194777 -1.332825 0.037315 7 1 0 0.076738 2.454686 -0.356309 8 1 0 2.038444 0.713512 -0.040836 9 1 0 1.733527 -1.265800 0.958405 10 1 0 -0.193568 -2.437324 0.045427 11 1 0 -2.003500 1.293616 -1.165036 12 1 0 -2.033140 -1.215804 -1.142684 13 1 0 0.354957 -0.765156 2.013790 14 1 0 1.277715 1.379051 1.467182 15 6 0 0.782024 -0.731116 -1.807018 16 6 0 0.633911 0.695467 -1.986995 17 8 0 2.913743 0.240557 -1.723132 18 1 0 -0.055495 -1.407195 -1.978505 19 1 0 -0.276950 1.119519 -2.426836 20 6 0 2.007219 1.253637 -2.082240 21 8 0 2.479565 2.346611 -2.345085 22 6 0 2.216346 -0.993611 -1.658125 23 8 0 2.911913 -1.979430 -1.470499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383269 0.000000 3 C 2.395696 1.424487 0.000000 4 C 2.952647 2.597350 1.498968 0.000000 5 C 2.556224 2.930343 2.515940 1.513164 0.000000 6 C 1.402723 2.395263 2.713218 2.484480 1.483586 7 H 3.396066 2.182990 1.105860 2.190315 3.481650 8 H 3.603271 3.303833 2.142175 1.147649 2.148376 9 H 3.418639 3.905265 3.374659 2.145600 1.127325 10 H 2.162612 3.390867 3.810403 3.457567 2.196044 11 H 2.172008 1.097651 2.195645 3.573996 4.018986 12 H 1.099528 2.152241 3.390764 4.048044 3.544267 13 H 3.077772 3.451392 3.148068 2.200844 1.124155 14 H 3.854777 3.350651 2.166905 1.119600 2.189586 15 C 2.348341 2.698885 2.691475 2.811867 2.776796 16 C 2.691434 2.249279 1.924760 2.597517 3.267735 17 O 4.393776 4.270315 3.424936 2.987180 3.568943 18 H 1.952622 2.736889 3.236626 3.518285 3.142585 19 H 2.718639 2.011050 2.169145 3.310548 3.986777 20 C 4.047099 3.539999 2.686429 2.863272 3.825871 21 O 5.089015 4.354045 3.364040 3.618686 4.811680 22 C 3.625761 3.943213 3.500263 3.048454 3.017416 23 O 4.438925 4.980111 4.574515 3.867276 3.496802 6 7 8 9 10 6 C 0.000000 7 H 3.817578 0.000000 8 H 3.029996 2.641875 0.000000 9 H 2.138049 4.279654 2.238109 0.000000 10 H 1.104530 4.915915 3.862264 2.433042 0.000000 11 H 3.408125 2.515853 4.235287 5.002497 4.319836 12 H 2.187617 4.306097 4.638332 4.313334 2.507537 13 H 2.128594 4.007762 3.040078 1.806914 2.640356 14 H 3.401033 2.434020 1.815426 2.731640 4.330217 15 C 2.172040 3.570900 2.604791 2.973012 2.700829 16 C 2.983039 2.462607 2.400119 3.705550 3.824897 17 O 3.903537 3.849568 1.954470 3.294338 4.467016 18 H 2.021994 4.190839 3.554791 3.441806 2.275199 19 H 3.477468 2.488946 3.349460 4.603435 4.332455 20 C 4.003884 2.854491 2.111881 3.958282 4.795167 21 O 5.134801 3.120976 2.858525 4.951679 5.978814 22 C 2.967001 4.261854 2.358291 2.674589 3.285435 23 O 3.513278 5.379686 3.171564 2.792389 3.485931 11 12 13 14 15 11 H 0.000000 12 H 2.509695 0.000000 13 H 4.461591 3.983644 0.000000 14 H 4.207404 4.950398 2.397475 0.000000 15 C 3.502974 2.932817 3.844752 3.926691 0.000000 16 C 2.826541 3.388064 4.268198 3.579540 1.445500 17 O 5.059613 5.189371 4.639336 3.761763 2.344230 18 H 3.427949 2.155529 4.064370 4.627459 1.089922 19 H 2.145559 3.191706 4.865231 4.200919 2.220462 20 C 4.114454 4.827568 4.856229 3.625783 2.348637 21 O 4.753860 5.873762 5.761670 4.112663 3.555779 22 C 4.825106 4.286395 4.123096 4.034612 1.465726 23 O 5.913326 5.014393 4.489183 4.751839 2.491577 16 17 18 19 20 16 C 0.000000 17 O 2.339701 0.000000 18 H 2.212813 3.405390 0.000000 19 H 1.096790 3.383534 2.575719 0.000000 20 C 1.485464 1.406085 3.368320 2.313907 0.000000 21 O 2.502188 2.238481 4.544444 3.018412 1.219339 22 C 2.337785 1.419070 2.331300 3.357493 2.296461 23 O 3.551216 2.234316 3.064479 4.548286 3.412539 21 22 23 21 O 0.000000 22 C 3.420274 0.000000 23 O 4.434687 1.221006 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242215 -0.064183 -0.884451 2 6 0 1.841548 -1.339095 -0.527382 3 6 0 0.883705 -1.449043 0.521241 4 6 0 0.586025 -0.388908 1.538298 5 6 0 1.382336 0.880737 1.329599 6 6 0 1.863712 1.011523 -0.067613 7 1 0 0.528676 -2.454882 0.813078 8 1 0 -0.521585 -0.109774 1.427020 9 1 0 0.710746 1.752779 1.573260 10 1 0 2.132629 2.036066 -0.380631 11 1 0 2.127607 -2.220858 -1.115177 12 1 0 2.767438 0.096058 -1.837040 13 1 0 2.265510 0.948737 2.021772 14 1 0 0.708510 -0.787648 2.577291 15 6 0 -0.019972 0.545657 -1.043553 16 6 0 -0.330980 -0.852292 -0.847383 17 8 0 -1.980826 0.406190 0.233558 18 1 0 0.751541 0.854147 -1.748912 19 1 0 0.101565 -1.625174 -1.494304 20 6 0 -1.653022 -0.899716 -0.171693 21 8 0 -2.440383 -1.781958 0.125798 22 6 0 -1.072265 1.313119 -0.371219 23 8 0 -1.317848 2.496237 -0.195784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2435646 0.9130947 0.6965342 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 431.0900214747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 14.397881 Diff= 0.101D+02 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.409611 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.171D-01 DiagD=F ESCF= 0.517319 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.464D-02 DiagD=F ESCF= 0.380823 Diff=-0.136D+00 RMSDP= 0.319D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= 0.418351 Diff= 0.375D-01 RMSDP= 0.125D-03. It= 6 PL= 0.787D-03 DiagD=F ESCF= 0.417958 Diff=-0.393D-03 RMSDP= 0.118D-03. It= 7 PL= 0.183D-03 DiagD=F ESCF= 0.417733 Diff=-0.225D-03 RMSDP= 0.120D-04. It= 8 PL= 0.940D-04 DiagD=F ESCF= 0.417837 Diff= 0.104D-03 RMSDP= 0.691D-05. It= 9 PL= 0.580D-04 DiagD=F ESCF= 0.417836 Diff=-0.865D-06 RMSDP= 0.102D-04. It= 10 PL= 0.213D-04 DiagD=F ESCF= 0.417835 Diff=-0.127D-05 RMSDP= 0.209D-05. It= 11 PL= 0.124D-04 DiagD=F ESCF= 0.417835 Diff= 0.506D-06 RMSDP= 0.154D-05. It= 12 PL= 0.813D-05 DiagD=F ESCF= 0.417835 Diff=-0.391D-07 RMSDP= 0.352D-05. It= 13 PL= 0.122D-05 DiagD=F ESCF= 0.417835 Diff=-0.125D-06 RMSDP= 0.333D-06. It= 14 PL= 0.642D-06 DiagD=F ESCF= 0.417835 Diff= 0.759D-07 RMSDP= 0.250D-06. It= 15 PL= 0.504D-06 DiagD=F ESCF= 0.417835 Diff=-0.960D-09 RMSDP= 0.596D-06. It= 16 PL= 0.179D-06 DiagD=F ESCF= 0.417835 Diff=-0.344D-08 RMSDP= 0.580D-07. Energy= 0.015355458512 NIter= 17. Dipole moment= 2.298866 -0.527259 -0.350072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034756194 0.010866633 0.035794488 2 6 -0.022004718 -0.000794790 0.043070189 3 6 0.009878680 -0.001164288 -0.013542984 4 6 -0.003597483 0.002399588 0.004562039 5 6 -0.004006007 -0.000557767 0.002927114 6 6 0.007214388 -0.001947411 -0.002890743 7 1 -0.001645306 0.000042786 -0.000051263 8 1 -0.008405360 0.007026714 0.028378810 9 1 -0.001149730 -0.001883847 0.001135269 10 1 0.000753355 0.000075721 -0.000610309 11 1 -0.001198176 0.001319246 0.001552454 12 1 -0.001981559 -0.002479749 0.003515216 13 1 -0.000339216 0.002362913 -0.000012452 14 1 -0.002817123 -0.001103444 0.001415886 15 6 0.010708756 0.005748321 -0.006325918 16 6 0.007417896 -0.000927836 -0.002790744 17 8 0.012328221 -0.004380121 -0.017552972 18 1 0.021168086 -0.015484274 -0.036624675 19 1 0.014852180 0.004732609 -0.032958533 20 6 -0.001534208 0.000318690 -0.005744966 21 8 0.000514527 0.000287747 -0.000210962 22 6 -0.002171217 -0.004522802 -0.003771265 23 8 0.000770206 0.000065360 0.000736320 ------------------------------------------------------------------- Cartesian Forces: Max 0.043070189 RMS 0.012338117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053412140 RMS 0.007257237 Search for a saddle point. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06870 0.00118 0.00294 0.01117 0.01438 Eigenvalues --- 0.01817 0.02090 0.02387 0.02504 0.02897 Eigenvalues --- 0.02937 0.03767 0.03973 0.04181 0.04452 Eigenvalues --- 0.04784 0.05290 0.06992 0.07185 0.08304 Eigenvalues --- 0.08410 0.08947 0.09184 0.09750 0.10859 Eigenvalues --- 0.11256 0.11575 0.11940 0.12432 0.13709 Eigenvalues --- 0.15612 0.17167 0.19979 0.20035 0.22234 Eigenvalues --- 0.24251 0.28051 0.30204 0.31132 0.31709 Eigenvalues --- 0.32571 0.32861 0.33207 0.35466 0.35837 Eigenvalues --- 0.36125 0.37270 0.37469 0.38738 0.39665 Eigenvalues --- 0.41236 0.42773 0.43996 0.49518 0.55023 Eigenvalues --- 0.66098 0.69347 0.73328 0.82953 0.99278 Eigenvalues --- 1.19193 1.20510 3.164351000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15090 0.09213 0.00863 0.01547 0.14000 R6 R7 R8 R9 R10 1 0.00057 -0.18309 0.04519 0.01780 -0.02686 R11 R12 R13 R14 R15 1 0.02512 -0.00460 0.01575 0.00347 -0.00031 R16 R17 R18 R19 R20 1 0.00879 -0.09357 0.20456 0.00759 -0.03394 R21 R22 R23 R24 R25 1 0.00991 0.01409 -0.01495 0.00028 0.00076 R26 A1 A2 A3 A4 1 0.00735 -0.01051 -0.01594 0.04058 0.02262 A5 A6 A7 A8 A9 1 -0.11164 0.04134 -0.08830 0.04723 0.03016 A10 A11 A12 A13 A14 1 0.06266 -0.04706 -0.06169 -0.03528 -0.00626 A15 A16 A17 A18 A19 1 0.02872 -0.02825 0.04675 -0.00902 -0.06265 A20 A21 A22 A23 A24 1 -0.01165 0.05473 0.02114 0.00984 -0.00937 A25 A26 A27 A28 A29 1 0.05674 -0.04417 -0.03106 -0.07173 -0.02367 A30 A31 A32 A33 A34 1 0.05937 -0.08459 -0.04553 -0.02927 0.02482 A35 A36 A37 A38 A39 1 -0.04377 0.00702 -0.00985 0.00356 0.01745 A40 A41 D1 D2 D3 1 0.00048 -0.01648 0.03053 -0.04711 0.07484 D4 D5 D6 D7 D8 1 -0.00280 0.14345 0.06580 0.12535 0.02536 D9 D10 D11 D12 D13 1 0.07805 -0.02193 0.12029 0.02030 0.10481 D14 D15 D16 D17 D18 1 0.14989 0.10618 -0.19499 -0.00518 -0.12018 D19 D20 D21 D22 D23 1 0.06962 0.18038 0.12105 0.12192 -0.00007 D24 D25 D26 D27 D28 1 -0.05940 -0.05852 -0.04243 -0.06185 -0.04926 D29 D30 D31 D32 D33 1 0.00380 -0.01562 -0.00302 0.00645 -0.01297 D34 D35 D36 D37 D38 1 -0.00037 -0.13248 -0.03339 -0.09265 0.00643 D39 D40 D41 D42 D43 1 -0.09847 0.00062 -0.09355 0.23575 -0.25207 D44 D45 D46 D47 D48 1 0.07723 0.06090 0.27939 -0.03178 0.02718 D49 D50 D51 D52 D53 1 -0.23445 -0.17549 -0.09803 -0.11781 0.27367 D54 D55 D56 D57 D58 1 0.25389 0.08723 0.10239 -0.03431 -0.07997 RFO step: Lambda0=1.724733476D-03 Lambda=-4.65256785D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02502735 RMS(Int)= 0.00035384 Iteration 2 RMS(Cart)= 0.00050790 RMS(Int)= 0.00013339 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61400 0.00758 0.00000 0.00125 0.00124 2.61524 R2 2.65076 0.00361 0.00000 -0.00170 -0.00169 2.64908 R3 2.07781 0.00099 0.00000 -0.00045 -0.00045 2.07736 R4 3.68992 0.05341 0.00000 0.16276 0.16276 3.85268 R5 2.69189 0.00354 0.00000 -0.00249 -0.00248 2.68941 R6 2.07426 0.00089 0.00000 0.00025 0.00025 2.07451 R7 3.80033 0.04024 0.00000 0.15152 0.15142 3.95176 R8 2.83264 0.00278 0.00000 -0.00059 -0.00059 2.83205 R9 2.08977 -0.00005 0.00000 -0.00057 -0.00057 2.08920 R10 2.85947 0.00052 0.00000 0.00095 0.00094 2.86041 R11 2.16874 0.00542 0.00000 -0.00948 -0.00941 2.15934 R12 2.11574 -0.00003 0.00000 0.00033 0.00033 2.11607 R13 2.80357 -0.00055 0.00000 -0.00106 -0.00111 2.80246 R14 2.13034 -0.00004 0.00000 -0.00054 -0.00054 2.12979 R15 2.12434 -0.00005 0.00000 0.00009 0.00009 2.12444 R16 2.08726 -0.00008 0.00000 -0.00147 -0.00147 2.08579 R17 3.69341 0.03301 0.00000 0.09611 0.09619 3.78960 R18 2.73160 -0.00421 0.00000 -0.00301 -0.00292 2.72867 R19 2.05965 0.00730 0.00000 -0.00488 -0.00485 2.05480 R20 2.76982 -0.00184 0.00000 0.00238 0.00237 2.77219 R21 2.07263 0.00100 0.00000 -0.00241 -0.00240 2.07023 R22 2.80712 -0.00248 0.00000 0.00342 0.00344 2.81056 R23 2.65712 0.00076 0.00000 -0.00035 -0.00040 2.65671 R24 2.68165 0.00311 0.00000 0.00106 0.00100 2.68266 R25 2.30422 0.00050 0.00000 0.00036 0.00036 2.30458 R26 2.30737 0.00050 0.00000 0.00006 0.00006 2.30743 A1 2.06954 -0.00158 0.00000 0.00016 -0.00008 2.06946 A2 2.09015 0.00326 0.00000 0.00600 0.00610 2.09625 A3 1.90352 -0.00592 0.00000 -0.01252 -0.01250 1.89102 A4 2.11956 -0.00150 0.00000 -0.00692 -0.00682 2.11274 A5 1.25681 0.00637 0.00000 -0.00847 -0.00860 1.24821 A6 1.48326 0.00025 0.00000 0.00962 0.00972 1.49298 A7 2.04421 -0.00012 0.00000 0.00538 0.00502 2.04923 A8 2.12548 0.00042 0.00000 -0.00106 -0.00094 2.12454 A9 2.10301 -0.00043 0.00000 -0.00641 -0.00629 2.09672 A10 2.18759 -0.00218 0.00000 -0.01748 -0.01808 2.16951 A11 2.07184 -0.00086 0.00000 -0.00272 -0.00294 2.06890 A12 1.98282 0.00166 0.00000 0.00691 0.00658 1.98940 A13 1.97723 0.00062 0.00000 0.00424 0.00397 1.98120 A14 1.87328 0.00282 0.00000 0.00545 0.00546 1.87874 A15 1.93483 -0.00096 0.00000 -0.00265 -0.00249 1.93234 A16 1.86549 -0.00244 0.00000 -0.00720 -0.00706 1.85842 A17 1.94900 -0.00047 0.00000 -0.00028 -0.00028 1.94872 A18 1.85687 0.00052 0.00000 0.00029 0.00026 1.85713 A19 1.95478 0.00150 0.00000 0.00201 0.00173 1.95650 A20 1.88151 -0.00041 0.00000 0.00075 0.00083 1.88234 A21 1.95981 -0.00038 0.00000 -0.00199 -0.00192 1.95789 A22 1.90568 -0.00103 0.00000 0.00132 0.00146 1.90714 A23 1.89614 0.00004 0.00000 -0.00182 -0.00178 1.89436 A24 1.86310 0.00019 0.00000 -0.00025 -0.00028 1.86282 A25 2.17532 -0.00113 0.00000 -0.01781 -0.01827 2.15705 A26 2.07215 0.00009 0.00000 0.00490 0.00488 2.07703 A27 2.01270 0.00047 0.00000 0.00642 0.00641 2.01911 A28 2.11047 -0.00771 0.00000 0.01483 0.01468 2.12515 A29 1.86467 0.00117 0.00000 0.00047 0.00047 1.86514 A30 2.28743 0.00692 0.00000 -0.01904 -0.01907 2.26836 A31 2.11367 -0.00608 0.00000 0.00484 0.00444 2.11811 A32 1.85886 0.00268 0.00000 -0.00204 -0.00212 1.85673 A33 2.21028 0.00407 0.00000 -0.01909 -0.01932 2.19097 A34 1.89808 0.00106 0.00000 -0.00325 -0.00324 1.89484 A35 1.69186 0.00014 0.00000 -0.03182 -0.03209 1.65977 A36 1.88487 -0.00295 0.00000 0.00252 0.00256 1.88743 A37 2.35854 0.00175 0.00000 -0.00167 -0.00170 2.35684 A38 2.03883 0.00109 0.00000 -0.00062 -0.00065 2.03818 A39 1.89706 -0.00278 0.00000 0.00145 0.00145 1.89851 A40 2.37124 0.00207 0.00000 0.00008 0.00007 2.37131 A41 2.01447 0.00060 0.00000 -0.00138 -0.00139 2.01308 D1 0.17978 0.00260 0.00000 0.00239 0.00240 0.18218 D2 -3.11630 0.00164 0.00000 -0.01347 -0.01356 -3.12986 D3 -2.86802 0.00044 0.00000 0.01181 0.01190 -2.85612 D4 0.11908 -0.00052 0.00000 -0.00404 -0.00406 0.11502 D5 -1.20608 -0.00154 0.00000 0.01835 0.01853 -1.18755 D6 1.78102 -0.00250 0.00000 0.00249 0.00257 1.78359 D7 0.30035 0.00234 0.00000 0.04387 0.04385 0.34420 D8 -3.08129 -0.00052 0.00000 0.01163 0.01163 -3.06966 D9 -2.93669 0.00480 0.00000 0.03501 0.03499 -2.90170 D10 -0.03514 0.00195 0.00000 0.00277 0.00277 -0.03237 D11 2.08699 -0.00108 0.00000 0.02522 0.02517 2.11216 D12 -1.29465 -0.00394 0.00000 -0.00703 -0.00705 -1.30170 D13 0.77179 -0.00310 0.00000 0.00539 0.00537 0.77716 D14 -1.23231 -0.00404 0.00000 0.00470 0.00477 -1.22755 D15 2.86250 -0.00012 0.00000 0.01390 0.01392 2.87643 D16 -0.34641 -0.00591 0.00000 -0.05270 -0.05262 -0.39904 D17 3.11891 -0.00094 0.00000 -0.00299 -0.00316 3.11574 D18 2.94758 -0.00504 0.00000 -0.03754 -0.03741 2.91016 D19 0.12971 -0.00007 0.00000 0.01217 0.01205 0.14175 D20 0.03512 0.00421 0.00000 0.05368 0.05353 0.08865 D21 2.09017 0.00339 0.00000 0.05080 0.05069 2.14086 D22 -2.17192 0.00513 0.00000 0.05287 0.05281 -2.11911 D23 2.86732 -0.00091 0.00000 0.00488 0.00477 2.87209 D24 -1.36082 -0.00172 0.00000 0.00201 0.00192 -1.35889 D25 0.66028 0.00001 0.00000 0.00407 0.00404 0.66432 D26 0.38537 0.00142 0.00000 -0.00629 -0.00642 0.37896 D27 2.48213 0.00078 0.00000 -0.00295 -0.00302 2.47911 D28 -1.75371 0.00053 0.00000 -0.00392 -0.00394 -1.75765 D29 -1.67421 -0.00083 0.00000 -0.01075 -0.01080 -1.68501 D30 0.42255 -0.00147 0.00000 -0.00741 -0.00740 0.41514 D31 2.46989 -0.00172 0.00000 -0.00838 -0.00833 2.46156 D32 2.58489 0.00023 0.00000 -0.00671 -0.00683 2.57806 D33 -1.60154 -0.00041 0.00000 -0.00336 -0.00343 -1.60497 D34 0.44580 -0.00066 0.00000 -0.00434 -0.00435 0.44145 D35 -0.58961 -0.00453 0.00000 -0.03842 -0.03838 -0.62800 D36 2.78472 -0.00172 0.00000 -0.00711 -0.00709 2.77763 D37 -2.67221 -0.00427 0.00000 -0.04149 -0.04147 -2.71368 D38 0.70212 -0.00146 0.00000 -0.01017 -0.01017 0.69195 D39 1.58526 -0.00395 0.00000 -0.04091 -0.04094 1.54432 D40 -1.32359 -0.00115 0.00000 -0.00960 -0.00964 -1.33323 D41 -0.14448 -0.00021 0.00000 -0.01197 -0.01205 -0.15653 D42 -2.84834 -0.00302 0.00000 0.02663 0.02682 -2.82152 D43 2.80312 0.00259 0.00000 -0.03201 -0.03233 2.77080 D44 0.09927 -0.00022 0.00000 0.00660 0.00654 0.10581 D45 -1.06484 -0.00621 0.00000 -0.02434 -0.02456 -1.08940 D46 2.32396 -0.00838 0.00000 -0.00282 -0.00304 2.32092 D47 0.01677 0.00302 0.00000 -0.00530 -0.00528 0.01149 D48 3.12478 -0.00144 0.00000 0.00096 0.00089 3.12567 D49 2.93724 0.00384 0.00000 -0.02250 -0.02230 2.91494 D50 -0.23794 -0.00062 0.00000 -0.01624 -0.01612 -0.25406 D51 -0.18286 -0.00233 0.00000 -0.00617 -0.00612 -0.18898 D52 3.00885 0.00050 0.00000 -0.01213 -0.01202 2.99682 D53 -2.85508 -0.00199 0.00000 0.02699 0.02676 -2.82832 D54 0.33662 0.00085 0.00000 0.02102 0.02086 0.35748 D55 0.19582 0.00416 0.00000 0.00265 0.00262 0.19844 D56 -2.98538 0.00197 0.00000 0.00731 0.00724 -2.97814 D57 -0.13408 -0.00464 0.00000 0.00170 0.00171 -0.13237 D58 3.03341 -0.00125 0.00000 -0.00314 -0.00307 3.03034 Item Value Threshold Converged? Maximum Force 0.053412 0.000450 NO RMS Force 0.007257 0.000300 NO Maximum Displacement 0.100502 0.001800 NO RMS Displacement 0.025080 0.001200 NO Predicted change in Energy=-1.723785D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.250991 -0.663579 -0.585507 2 6 0 -1.207045 0.717835 -0.656322 3 6 0 0.014605 1.353759 -0.297714 4 6 0 1.057968 0.740967 0.586507 5 6 0 0.752998 -0.688724 0.979127 6 6 0 -0.190407 -1.337093 0.036320 7 1 0 0.078269 2.455026 -0.371292 8 1 0 2.037544 0.713807 -0.001192 9 1 0 1.724459 -1.260075 0.985056 10 1 0 -0.183961 -2.440825 0.036378 11 1 0 -2.014415 1.298001 -1.121825 12 1 0 -2.053063 -1.216580 -1.094732 13 1 0 0.327931 -0.762273 2.017270 14 1 0 1.244972 1.384826 1.483376 15 6 0 0.790150 -0.731762 -1.835268 16 6 0 0.641748 0.694680 -2.003307 17 8 0 2.924588 0.238939 -1.735889 18 1 0 -0.028850 -1.419509 -2.031688 19 1 0 -0.251005 1.123766 -2.471327 20 6 0 2.017759 1.251800 -2.094002 21 8 0 2.490637 2.344433 -2.358198 22 6 0 2.224896 -0.994966 -1.679516 23 8 0 2.920048 -1.982086 -1.497045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383926 0.000000 3 C 2.398794 1.423175 0.000000 4 C 2.945787 2.583688 1.498655 0.000000 5 C 2.542574 2.914596 2.519382 1.513663 0.000000 6 C 1.401830 2.395002 2.719245 2.485856 1.482998 7 H 3.396839 2.179703 1.105556 2.194353 3.487413 8 H 3.612904 3.310071 2.142369 1.142671 2.139667 9 H 3.416983 3.898713 3.376570 2.146444 1.127037 10 H 2.164231 3.391706 3.814435 3.459600 2.199211 11 H 2.172154 1.097785 2.190705 3.559244 4.002456 12 H 1.099291 2.156365 3.393690 4.041914 3.528952 13 H 3.045847 3.419790 3.151970 2.199947 1.124203 14 H 3.834849 3.321982 2.164959 1.119775 2.189957 15 C 2.394328 2.734965 2.704614 2.847042 2.814969 16 C 2.727176 2.287562 1.933065 2.623455 3.289544 17 O 4.424181 4.297115 3.432080 3.021560 3.598288 18 H 2.038749 2.801431 3.271020 3.564236 3.195363 19 H 2.784042 2.091180 2.201826 3.348178 4.024770 20 C 4.077862 3.570911 2.692521 2.892625 3.848296 21 O 5.117651 4.383498 3.370128 3.646222 4.832926 22 C 3.659024 3.969739 3.508742 3.083836 3.054284 23 O 4.468437 5.002928 4.583433 3.901737 3.535579 6 7 8 9 10 6 C 0.000000 7 H 3.823415 0.000000 8 H 3.028426 2.647183 0.000000 9 H 2.138397 4.283876 2.228658 0.000000 10 H 1.103751 4.919788 3.858523 2.436437 0.000000 11 H 3.407642 2.506259 4.244464 4.996186 4.320974 12 H 2.182497 4.306580 4.653525 4.312434 2.504342 13 H 2.126795 4.014794 3.029154 1.806533 2.646413 14 H 3.400459 2.438507 1.811734 2.733812 4.332580 15 C 2.197898 3.578493 2.647545 3.017660 2.715299 16 C 2.996775 2.465724 2.440712 3.731440 3.830601 17 O 3.915072 3.856773 2.005373 3.330300 4.470474 18 H 2.075945 4.216682 3.597768 3.492887 2.311719 19 H 3.513942 2.508151 3.392210 4.640230 4.358829 20 C 4.014553 2.859563 2.160945 3.984488 4.798080 21 O 5.145420 3.127227 2.901674 4.975626 5.982154 22 C 2.982420 4.268712 2.402452 2.724090 3.292019 23 O 3.527343 5.388041 3.206903 2.848080 3.492377 11 12 13 14 15 11 H 0.000000 12 H 2.515024 0.000000 13 H 4.425521 3.944628 0.000000 14 H 4.173513 4.928588 2.395003 0.000000 15 C 3.534760 2.977802 3.880286 3.962348 0.000000 16 C 2.862902 3.426431 4.287917 3.605154 1.443953 17 O 5.088461 5.225574 4.672393 3.807602 2.346904 18 H 3.486428 2.239756 4.117440 4.673605 1.087354 19 H 2.227359 3.258779 4.903041 4.236245 2.220712 20 C 4.147974 4.864466 4.880017 3.662312 2.347017 21 O 4.787393 5.909515 5.785641 4.150930 3.553602 22 C 4.851852 4.323427 4.161592 4.077688 1.466980 23 O 5.937060 5.047741 4.534029 4.798425 2.492823 16 17 18 19 20 16 C 0.000000 17 O 2.343197 0.000000 18 H 2.218176 3.400109 0.000000 19 H 1.095521 3.377600 2.590537 0.000000 20 C 1.487284 1.405871 3.365767 2.303488 0.000000 21 O 2.503202 2.238010 4.541110 3.003237 1.219532 22 C 2.337970 1.419602 2.320265 3.353517 2.294050 23 O 3.551342 2.233835 3.049317 4.544350 3.410060 21 22 23 21 O 0.000000 22 C 3.418013 0.000000 23 O 4.432239 1.221040 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.260275 -0.040567 -0.886403 2 6 0 1.869274 -1.320471 -0.533960 3 6 0 0.895402 -1.447813 0.495984 4 6 0 0.625966 -0.404263 1.537317 5 6 0 1.408850 0.874174 1.327871 6 6 0 1.856240 1.030567 -0.077357 7 1 0 0.551236 -2.460656 0.775185 8 1 0 -0.479265 -0.122660 1.467585 9 1 0 0.739687 1.738144 1.603531 10 1 0 2.105317 2.059878 -0.388394 11 1 0 2.165325 -2.197600 -1.123987 12 1 0 2.790722 0.132808 -1.833508 13 1 0 2.309059 0.935248 1.998486 14 1 0 0.782014 -0.820663 2.565011 15 6 0 -0.052910 0.553652 -1.056364 16 6 0 -0.344899 -0.846685 -0.859390 17 8 0 -1.991990 0.391874 0.255794 18 1 0 0.682753 0.888127 -1.783870 19 1 0 0.055338 -1.612692 -1.532598 20 6 0 -1.658379 -0.907607 -0.164356 21 8 0 -2.436773 -1.798056 0.133071 22 6 0 -1.099752 1.308829 -0.359328 23 8 0 -1.354060 2.488829 -0.175305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2419350 0.9008097 0.6898460 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 429.5991898794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.907761 Diff= 0.957D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 0.933432 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.170D-01 DiagD=F ESCF= 0.042220 Diff=-0.891D+00 RMSDP= 0.239D-02. It= 4 PL= 0.462D-02 DiagD=F ESCF= -0.093839 Diff=-0.136D+00 RMSDP= 0.319D-03. It= 5 PL= 0.166D-02 DiagD=F ESCF= -0.056409 Diff= 0.374D-01 RMSDP= 0.129D-03. It= 6 PL= 0.740D-03 DiagD=F ESCF= -0.056818 Diff=-0.409D-03 RMSDP= 0.132D-03. It= 7 PL= 0.169D-03 DiagD=F ESCF= -0.057078 Diff=-0.260D-03 RMSDP= 0.201D-04. It= 8 PL= 0.774D-04 DiagD=F ESCF= -0.056964 Diff= 0.114D-03 RMSDP= 0.142D-04. It= 9 PL= 0.510D-04 DiagD=F ESCF= -0.056967 Diff=-0.324D-05 RMSDP= 0.228D-04. It= 10 PL= 0.159D-04 DiagD=F ESCF= -0.056973 Diff=-0.575D-05 RMSDP= 0.511D-05. It= 11 PL= 0.972D-05 DiagD=F ESCF= -0.056971 Diff= 0.212D-05 RMSDP= 0.388D-05. 3-point extrapolation. It= 12 PL= 0.643D-05 DiagD=F ESCF= -0.056971 Diff=-0.236D-06 RMSDP= 0.982D-05. It= 13 PL= 0.235D-04 DiagD=F ESCF= -0.056971 Diff=-0.110D-06 RMSDP= 0.447D-05. It= 14 PL= 0.694D-05 DiagD=F ESCF= -0.056971 Diff= 0.219D-06 RMSDP= 0.342D-05. It= 15 PL= 0.513D-05 DiagD=F ESCF= -0.056971 Diff=-0.183D-06 RMSDP= 0.983D-05. It= 16 PL= 0.173D-05 DiagD=F ESCF= -0.056972 Diff=-0.881D-06 RMSDP= 0.336D-06. It= 17 PL= 0.973D-06 DiagD=F ESCF= -0.056972 Diff= 0.626D-06 RMSDP= 0.248D-06. It= 18 PL= 0.680D-06 DiagD=F ESCF= -0.056972 Diff=-0.928D-09 RMSDP= 0.438D-06. It= 19 PL= 0.250D-06 DiagD=F ESCF= -0.056972 Diff=-0.198D-08 RMSDP= 0.856D-07. Energy= -0.002093706008 NIter= 20. Dipole moment= 2.303454 -0.511332 -0.384829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026032760 0.008253802 0.029709579 2 6 -0.016323222 0.000046984 0.034582189 3 6 0.006825513 -0.003158324 -0.011786750 4 6 -0.002416192 0.002087504 0.002799645 5 6 -0.002521732 -0.001099313 0.002103377 6 6 0.005002022 0.000041019 -0.004623267 7 1 -0.000727490 -0.000021978 -0.000477025 8 1 -0.005972726 0.006557064 0.021565277 9 1 -0.001020367 -0.001717812 0.001091614 10 1 0.001116179 0.000101106 -0.001043696 11 1 -0.001158482 0.000890231 0.001274805 12 1 -0.001833978 -0.001753819 0.002960786 13 1 -0.000426415 0.002222621 -0.000020034 14 1 -0.002922463 -0.001098453 0.001407319 15 6 0.006688008 0.007041892 -0.000936826 16 6 0.005359539 -0.002498164 -0.000484301 17 8 0.009210239 -0.003901870 -0.014873886 18 1 0.017145630 -0.013247835 -0.030823856 19 1 0.012135882 0.004165774 -0.027019421 20 6 -0.001059345 0.000175771 -0.003367098 21 8 0.000222306 0.000099438 -0.000011812 22 6 -0.001738468 -0.003253100 -0.002820651 23 8 0.000448323 0.000067462 0.000794033 ------------------------------------------------------------------- Cartesian Forces: Max 0.034582189 RMS 0.009891812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040518075 RMS 0.005407705 Search for a saddle point. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06794 0.00111 0.00376 0.01117 0.01437 Eigenvalues --- 0.01795 0.02107 0.02391 0.02502 0.02886 Eigenvalues --- 0.02933 0.03700 0.03963 0.04180 0.04380 Eigenvalues --- 0.04775 0.05321 0.06880 0.07117 0.08224 Eigenvalues --- 0.08406 0.08938 0.09146 0.09735 0.10772 Eigenvalues --- 0.11074 0.11474 0.11885 0.12420 0.13686 Eigenvalues --- 0.15441 0.17164 0.19928 0.19966 0.22056 Eigenvalues --- 0.24029 0.28017 0.30132 0.31040 0.31684 Eigenvalues --- 0.32549 0.32824 0.33180 0.35406 0.35828 Eigenvalues --- 0.36100 0.37255 0.37458 0.38654 0.39613 Eigenvalues --- 0.41159 0.42742 0.43977 0.49455 0.54962 Eigenvalues --- 0.65882 0.69025 0.73276 0.82818 0.98880 Eigenvalues --- 1.19191 1.20508 3.155491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15097 0.09131 0.00896 0.01800 0.13973 R6 R7 R8 R9 R10 1 0.00103 -0.18820 0.04561 0.01798 -0.02673 R11 R12 R13 R14 R15 1 0.02702 -0.00473 0.01644 0.00348 -0.00033 R16 R17 R18 R19 R20 1 0.00902 -0.09468 0.20418 0.00989 -0.03551 R21 R22 R23 R24 R25 1 0.01186 0.01353 -0.01533 -0.00038 0.00071 R26 A1 A2 A3 A4 1 0.00733 -0.01323 -0.01610 0.04004 0.02517 A5 A6 A7 A8 A9 1 -0.11118 0.04142 -0.09022 0.04730 0.03129 A10 A11 A12 A13 A14 1 0.06119 -0.04954 -0.06426 -0.03862 -0.00481 A15 A16 A17 A18 A19 1 0.02950 -0.02676 0.04783 -0.01025 -0.06382 A20 A21 A22 A23 A24 1 -0.01108 0.05511 0.02153 0.00980 -0.00931 A25 A26 A27 A28 A29 1 0.05656 -0.04454 -0.03253 -0.07772 -0.02249 A30 A31 A32 A33 A34 1 0.05994 -0.09291 -0.04686 -0.03277 0.02459 A35 A36 A37 A38 A39 1 -0.04513 0.00738 -0.00990 0.00313 0.01679 A40 A41 D1 D2 D3 1 0.00094 -0.01658 0.02985 -0.04503 0.07352 D4 D5 D6 D7 D8 1 -0.00136 0.14241 0.06752 0.12205 0.02516 D9 D10 D11 D12 D13 1 0.07539 -0.02150 0.11734 0.02045 0.10671 D14 D15 D16 D17 D18 1 0.15295 0.10783 -0.19038 -0.00487 -0.11864 D19 D20 D21 D22 D23 1 0.06687 0.17647 0.11755 0.11838 -0.00026 D24 D25 D26 D27 D28 1 -0.05918 -0.05835 -0.04259 -0.06216 -0.04892 D29 D30 D31 D32 D33 1 0.00280 -0.01677 -0.00354 0.00579 -0.01379 D34 D35 D36 D37 D38 1 -0.00055 -0.12904 -0.03277 -0.08919 0.00707 D39 D40 D41 D42 D43 1 -0.09524 0.00103 -0.09031 0.23877 -0.25352 D44 D45 D46 D47 D48 1 0.07556 0.06032 0.28259 -0.02997 0.02758 D49 D50 D51 D52 D53 1 -0.23591 -0.17836 -0.09742 -0.11579 0.27088 D54 D55 D56 D57 D58 1 0.25252 0.08803 0.10216 -0.03562 -0.08014 RFO step: Lambda0=6.580421464D-04 Lambda=-3.50443698D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.02502470 RMS(Int)= 0.00032574 Iteration 2 RMS(Cart)= 0.00050086 RMS(Int)= 0.00011702 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61524 0.00501 0.00000 0.00329 0.00327 2.61851 R2 2.64908 0.00118 0.00000 -0.00546 -0.00545 2.64363 R3 2.07736 0.00085 0.00000 -0.00023 -0.00023 2.07712 R4 3.85268 0.04052 0.00000 0.16724 0.16727 4.01995 R5 2.68941 0.00100 0.00000 -0.00696 -0.00695 2.68246 R6 2.07451 0.00078 0.00000 0.00075 0.00075 2.07526 R7 3.95176 0.03163 0.00000 0.15421 0.15407 4.10583 R8 2.83205 0.00130 0.00000 -0.00104 -0.00104 2.83101 R9 2.08920 -0.00003 0.00000 -0.00048 -0.00048 2.08872 R10 2.86041 0.00092 0.00000 0.00158 0.00159 2.86199 R11 2.15934 0.00361 0.00000 -0.00815 -0.00808 2.15126 R12 2.11607 0.00001 0.00000 0.00055 0.00055 2.11661 R13 2.80246 0.00016 0.00000 0.00014 0.00009 2.80254 R14 2.12979 0.00000 0.00000 -0.00091 -0.00091 2.12889 R15 2.12444 0.00000 0.00000 0.00030 0.00030 2.12474 R16 2.08579 -0.00009 0.00000 -0.00126 -0.00126 2.08453 R17 3.78960 0.02407 0.00000 0.09690 0.09698 3.88659 R18 2.72867 -0.00459 0.00000 -0.00950 -0.00942 2.71926 R19 2.05480 0.00548 0.00000 -0.00295 -0.00291 2.05189 R20 2.77219 -0.00147 0.00000 0.00372 0.00373 2.77592 R21 2.07023 0.00094 0.00000 -0.00115 -0.00113 2.06910 R22 2.81056 -0.00162 0.00000 0.00291 0.00291 2.81347 R23 2.65671 0.00039 0.00000 -0.00065 -0.00071 2.65600 R24 2.68266 0.00152 0.00000 0.00033 0.00030 2.68295 R25 2.30458 0.00018 0.00000 0.00034 0.00034 2.30493 R26 2.30743 0.00032 0.00000 -0.00007 -0.00007 2.30736 A1 2.06946 -0.00087 0.00000 -0.00067 -0.00088 2.06858 A2 2.09625 0.00146 0.00000 0.00332 0.00342 2.09967 A3 1.89102 -0.00348 0.00000 -0.01078 -0.01072 1.88030 A4 2.11274 -0.00049 0.00000 -0.00350 -0.00342 2.10932 A5 1.24821 0.00295 0.00000 -0.01031 -0.01049 1.23772 A6 1.49298 0.00090 0.00000 0.01093 0.01102 1.50401 A7 2.04923 0.00040 0.00000 0.00604 0.00571 2.05494 A8 2.12454 -0.00018 0.00000 -0.00334 -0.00321 2.12133 A9 2.09672 -0.00034 0.00000 -0.00445 -0.00432 2.09240 A10 2.16951 -0.00178 0.00000 -0.01700 -0.01745 2.15205 A11 2.06890 -0.00063 0.00000 -0.00210 -0.00220 2.06670 A12 1.98940 0.00107 0.00000 0.00680 0.00661 1.99600 A13 1.98120 0.00012 0.00000 0.00286 0.00262 1.98382 A14 1.87874 0.00173 0.00000 0.00719 0.00719 1.88592 A15 1.93234 -0.00057 0.00000 -0.00377 -0.00363 1.92871 A16 1.85842 -0.00093 0.00000 -0.00495 -0.00483 1.85359 A17 1.94872 -0.00040 0.00000 -0.00203 -0.00203 1.94669 A18 1.85713 0.00014 0.00000 0.00099 0.00097 1.85811 A19 1.95650 0.00124 0.00000 0.00178 0.00151 1.95801 A20 1.88234 -0.00012 0.00000 0.00253 0.00259 1.88493 A21 1.95789 -0.00057 0.00000 -0.00379 -0.00372 1.95417 A22 1.90714 -0.00063 0.00000 0.00263 0.00274 1.90988 A23 1.89436 -0.00015 0.00000 -0.00279 -0.00275 1.89161 A24 1.86282 0.00017 0.00000 -0.00023 -0.00026 1.86255 A25 2.15705 -0.00168 0.00000 -0.01784 -0.01822 2.13882 A26 2.07703 0.00048 0.00000 0.00652 0.00651 2.08354 A27 2.01911 0.00064 0.00000 0.00483 0.00484 2.02395 A28 2.12515 -0.00316 0.00000 0.01678 0.01660 2.14175 A29 1.86514 0.00115 0.00000 0.00044 0.00039 1.86554 A30 2.26836 0.00221 0.00000 -0.02197 -0.02198 2.24638 A31 2.11811 -0.00358 0.00000 0.01033 0.01014 2.12825 A32 1.85673 0.00165 0.00000 0.00029 0.00029 1.85702 A33 2.19097 0.00221 0.00000 -0.02196 -0.02208 2.16889 A34 1.89484 0.00026 0.00000 -0.00332 -0.00331 1.89154 A35 1.65977 -0.00080 0.00000 -0.03585 -0.03603 1.62374 A36 1.88743 -0.00176 0.00000 0.00226 0.00226 1.88969 A37 2.35684 0.00102 0.00000 -0.00179 -0.00181 2.35504 A38 2.03818 0.00069 0.00000 -0.00017 -0.00019 2.03799 A39 1.89851 -0.00174 0.00000 0.00137 0.00139 1.89990 A40 2.37131 0.00130 0.00000 -0.00075 -0.00077 2.37055 A41 2.01308 0.00038 0.00000 -0.00047 -0.00049 2.01259 D1 0.18218 0.00143 0.00000 -0.00154 -0.00155 0.18063 D2 -3.12986 0.00067 0.00000 -0.01354 -0.01361 3.13971 D3 -2.85612 0.00037 0.00000 0.00784 0.00788 -2.84825 D4 0.11502 -0.00039 0.00000 -0.00416 -0.00419 0.11083 D5 -1.18755 -0.00009 0.00000 0.01585 0.01602 -1.17153 D6 1.78359 -0.00086 0.00000 0.00385 0.00395 1.78754 D7 0.34420 0.00246 0.00000 0.04262 0.04257 0.38677 D8 -3.06966 0.00007 0.00000 0.01469 0.01466 -3.05501 D9 -2.90170 0.00365 0.00000 0.03357 0.03352 -2.86818 D10 -0.03237 0.00126 0.00000 0.00564 0.00560 -0.02677 D11 2.11216 0.00006 0.00000 0.02521 0.02518 2.13734 D12 -1.30170 -0.00233 0.00000 -0.00272 -0.00273 -1.30444 D13 0.77716 0.00001 0.00000 0.00285 0.00283 0.77998 D14 -1.22755 -0.00042 0.00000 0.00343 0.00349 -1.22406 D15 2.87643 0.00150 0.00000 0.00896 0.00898 2.88541 D16 -0.39904 -0.00468 0.00000 -0.04495 -0.04491 -0.44395 D17 3.11574 -0.00056 0.00000 -0.00661 -0.00676 3.10898 D18 2.91016 -0.00395 0.00000 -0.03324 -0.03314 2.87702 D19 0.14175 0.00018 0.00000 0.00510 0.00501 0.14676 D20 0.08865 0.00382 0.00000 0.04771 0.04758 0.13623 D21 2.14086 0.00388 0.00000 0.04799 0.04788 2.18874 D22 -2.11911 0.00473 0.00000 0.05129 0.05122 -2.06789 D23 2.87209 -0.00043 0.00000 0.00950 0.00940 2.88148 D24 -1.35889 -0.00037 0.00000 0.00977 0.00970 -1.34919 D25 0.66432 0.00048 0.00000 0.01307 0.01304 0.67736 D26 0.37896 0.00062 0.00000 -0.00631 -0.00641 0.37254 D27 2.47911 0.00051 0.00000 -0.00030 -0.00036 2.47876 D28 -1.75765 0.00032 0.00000 -0.00117 -0.00119 -1.75885 D29 -1.68501 -0.00097 0.00000 -0.01355 -0.01359 -1.69860 D30 0.41514 -0.00108 0.00000 -0.00754 -0.00753 0.40761 D31 2.46156 -0.00127 0.00000 -0.00842 -0.00837 2.45320 D32 2.57806 -0.00039 0.00000 -0.01080 -0.01090 2.56716 D33 -1.60497 -0.00049 0.00000 -0.00479 -0.00485 -1.60981 D34 0.44145 -0.00068 0.00000 -0.00566 -0.00568 0.43577 D35 -0.62800 -0.00351 0.00000 -0.03532 -0.03528 -0.66327 D36 2.77763 -0.00119 0.00000 -0.00863 -0.00864 2.76899 D37 -2.71368 -0.00372 0.00000 -0.04136 -0.04132 -2.75500 D38 0.69195 -0.00140 0.00000 -0.01467 -0.01468 0.67727 D39 1.54432 -0.00350 0.00000 -0.04097 -0.04098 1.50335 D40 -1.33323 -0.00117 0.00000 -0.01427 -0.01434 -1.34757 D41 -0.15653 0.00002 0.00000 -0.00338 -0.00341 -0.15994 D42 -2.82152 -0.00139 0.00000 0.02481 0.02507 -2.79645 D43 2.77080 0.00127 0.00000 -0.02715 -0.02748 2.74332 D44 0.10581 -0.00014 0.00000 0.00105 0.00100 0.10680 D45 -1.08940 -0.00398 0.00000 -0.02814 -0.02845 -1.11785 D46 2.32092 -0.00515 0.00000 -0.00318 -0.00348 2.31745 D47 0.01149 0.00174 0.00000 -0.00464 -0.00462 0.00686 D48 3.12567 -0.00104 0.00000 0.00280 0.00270 3.12837 D49 2.91494 0.00221 0.00000 -0.02416 -0.02388 2.89107 D50 -0.25406 -0.00057 0.00000 -0.01672 -0.01655 -0.27061 D51 -0.18898 -0.00130 0.00000 0.00246 0.00252 -0.18646 D52 2.99682 0.00018 0.00000 -0.00638 -0.00630 2.99052 D53 -2.82832 -0.00073 0.00000 0.02038 0.02026 -2.80806 D54 0.35748 0.00075 0.00000 0.01154 0.01144 0.36892 D55 0.19844 0.00229 0.00000 -0.00596 -0.00599 0.19245 D56 -2.97814 0.00114 0.00000 0.00097 0.00094 -2.97720 D57 -0.13237 -0.00262 0.00000 0.00662 0.00661 -0.12576 D58 3.03034 -0.00050 0.00000 0.00090 0.00098 3.03132 Item Value Threshold Converged? Maximum Force 0.040518 0.000450 NO RMS Force 0.005408 0.000300 NO Maximum Displacement 0.103110 0.001800 NO RMS Displacement 0.025094 0.001200 NO Predicted change in Energy=-1.360704D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259673 -0.662570 -0.554139 2 6 0 -1.210708 0.720411 -0.624895 3 6 0 0.017428 1.355368 -0.303211 4 6 0 1.047123 0.745948 0.598263 5 6 0 0.744298 -0.686397 0.986075 6 6 0 -0.185863 -1.339780 0.033548 7 1 0 0.078085 2.455877 -0.386236 8 1 0 2.037038 0.720493 0.036684 9 1 0 1.717159 -1.253985 1.008820 10 1 0 -0.171133 -2.442725 0.023815 11 1 0 -2.025205 1.301718 -1.077308 12 1 0 -2.073229 -1.214578 -1.045647 13 1 0 0.303586 -0.758537 2.017949 14 1 0 1.210118 1.390337 1.499783 15 6 0 0.796640 -0.733448 -1.863818 16 6 0 0.649590 0.689009 -2.023884 17 8 0 2.934729 0.234529 -1.748808 18 1 0 -0.001993 -1.434664 -2.086251 19 1 0 -0.223442 1.129271 -2.516671 20 6 0 2.027318 1.247775 -2.102857 21 8 0 2.499638 2.341748 -2.363316 22 6 0 2.232111 -0.998176 -1.699002 23 8 0 2.925221 -1.987261 -1.519684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385655 0.000000 3 C 2.401254 1.419495 0.000000 4 C 2.938241 2.567989 1.498105 0.000000 5 C 2.527593 2.897651 2.521786 1.514501 0.000000 6 C 1.398949 2.393375 2.723702 2.487854 1.483043 7 H 3.397425 2.174807 1.105302 2.198211 3.492988 8 H 3.623567 3.314444 2.144160 1.138398 2.133509 9 H 3.413816 3.890973 3.379236 2.148776 1.126558 10 H 2.165156 3.392193 3.816806 3.461469 2.201964 11 H 2.172135 1.098181 2.185052 3.543390 3.985009 12 H 1.099166 2.159898 3.395097 4.035182 3.513592 13 H 3.011416 3.386000 3.152501 2.198143 1.124364 14 H 3.812203 3.289903 2.162064 1.120064 2.189454 15 C 2.438997 2.770935 2.721364 2.883261 2.850762 16 C 2.762644 2.327845 1.950482 2.652721 3.310675 17 O 4.452530 4.322488 3.443353 3.055053 3.622938 18 H 2.127265 2.870697 3.311177 3.614184 3.249007 19 H 2.852367 2.172711 2.237977 3.385865 4.062314 20 C 4.105149 3.598235 2.699993 2.916960 3.863763 21 O 5.141154 4.406529 3.373180 3.664331 4.844513 22 C 3.689973 3.995028 3.520260 3.118268 3.085521 23 O 4.494488 5.023748 4.594370 3.934893 3.567563 6 7 8 9 10 6 C 0.000000 7 H 3.827911 0.000000 8 H 3.030845 2.651022 0.000000 9 H 2.140095 4.289036 2.223946 0.000000 10 H 1.103086 4.922048 3.857736 2.439053 0.000000 11 H 3.405098 2.496696 4.252131 4.988871 4.320985 12 H 2.177725 4.305255 4.670143 4.311545 2.504009 13 H 2.124912 4.020375 3.019568 1.806101 2.653002 14 H 3.398845 2.444166 1.809183 2.736891 4.333439 15 C 2.221024 3.587669 2.695263 3.061104 2.724218 16 C 3.007822 2.475950 2.484340 3.756624 3.830720 17 O 3.923434 3.866705 2.056695 3.361943 4.467242 18 H 2.129873 4.246502 3.648179 3.545080 2.344605 19 H 3.549822 2.527757 3.434602 4.677063 4.383600 20 C 4.019681 2.864578 2.203578 4.004689 4.793298 21 O 5.148837 3.128224 2.932996 4.991279 5.976838 22 C 2.994165 4.277110 2.450405 2.768197 3.290957 23 O 3.537033 5.397441 3.247011 2.896625 3.489591 11 12 13 14 15 11 H 0.000000 12 H 2.516954 0.000000 13 H 4.387315 3.904208 0.000000 14 H 4.137218 4.903587 2.389132 0.000000 15 C 3.566975 3.022753 3.913035 3.999405 0.000000 16 C 2.902748 3.463284 4.307148 3.636246 1.438969 17 O 5.117690 5.260607 4.700803 3.855323 2.349815 18 H 3.549527 2.328371 4.170730 4.723292 1.085816 19 H 2.312543 3.328551 4.940076 4.272605 2.221825 20 C 4.180622 4.898506 4.896690 3.696911 2.344558 21 O 4.817642 5.940944 5.799128 4.182293 3.550568 22 C 4.878602 4.360007 4.194325 4.120885 1.468953 23 O 5.959849 5.079986 4.571387 4.844267 2.494260 16 17 18 19 20 16 C 0.000000 17 O 2.346078 0.000000 18 H 2.222260 3.394762 0.000000 19 H 1.094921 3.371086 2.609227 0.000000 20 C 1.488822 1.405494 3.363608 2.291551 0.000000 21 O 2.503885 2.237699 4.538305 2.984758 1.219714 22 C 2.335919 1.419758 2.309049 3.350277 2.291143 23 O 3.548963 2.233593 3.032317 4.541017 3.407606 21 22 23 21 O 0.000000 22 C 3.415842 0.000000 23 O 4.430932 1.221002 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.277547 -0.010926 -0.885481 2 6 0 1.897832 -1.297941 -0.539867 3 6 0 0.911785 -1.447095 0.470298 4 6 0 0.663107 -0.422643 1.534711 5 6 0 1.428043 0.867868 1.326936 6 6 0 1.844204 1.051136 -0.084672 7 1 0 0.577824 -2.467543 0.732689 8 1 0 -0.440725 -0.145646 1.506816 9 1 0 0.760522 1.721596 1.634667 10 1 0 2.068233 2.086721 -0.391551 11 1 0 2.208281 -2.167666 -1.134174 12 1 0 2.814799 0.175047 -1.826194 13 1 0 2.344021 0.923110 1.976648 14 1 0 0.856013 -0.856177 2.549294 15 6 0 -0.085843 0.562921 -1.069311 16 6 0 -0.358713 -0.836927 -0.878001 17 8 0 -2.003666 0.374669 0.275362 18 1 0 0.611546 0.927979 -1.817227 19 1 0 0.009951 -1.599104 -1.572282 20 6 0 -1.659845 -0.917107 -0.158823 21 8 0 -2.424574 -1.818945 0.140476 22 6 0 -1.127854 1.303561 -0.345787 23 8 0 -1.390766 2.479849 -0.150675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399622 0.8903705 0.6841101 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 428.2652226016 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.528048 Diff= 0.919D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 0.559008 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.169D-01 DiagD=F ESCF= -0.332573 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.455D-02 DiagD=F ESCF= -0.468959 Diff=-0.136D+00 RMSDP= 0.328D-03. It= 5 PL= 0.162D-02 DiagD=F ESCF= -0.431513 Diff= 0.374D-01 RMSDP= 0.145D-03. It= 6 PL= 0.722D-03 DiagD=F ESCF= -0.431986 Diff=-0.473D-03 RMSDP= 0.164D-03. It= 7 PL= 0.155D-03 DiagD=F ESCF= -0.432354 Diff=-0.368D-03 RMSDP= 0.335D-04. It= 8 PL= 0.899D-04 DiagD=F ESCF= -0.432209 Diff= 0.145D-03 RMSDP= 0.250D-04. It= 9 PL= 0.535D-04 DiagD=F ESCF= -0.432219 Diff=-0.982D-05 RMSDP= 0.448D-04. It= 10 PL= 0.194D-04 DiagD=F ESCF= -0.432240 Diff=-0.212D-04 RMSDP= 0.835D-05. 4-point extrapolation. It= 11 PL= 0.158D-04 DiagD=F ESCF= -0.432231 Diff= 0.928D-05 RMSDP= 0.636D-05. It= 12 PL= 0.155D-04 DiagD=F ESCF= -0.432230 Diff= 0.375D-06 RMSDP= 0.649D-04. It= 13 PL= 0.339D-04 DiagD=F ESCF= -0.432264 Diff=-0.337D-04 RMSDP= 0.111D-04. It= 14 PL= 0.139D-04 DiagD=F ESCF= -0.432230 Diff= 0.345D-04 RMSDP= 0.850D-05. 3-point extrapolation. It= 15 PL= 0.133D-04 DiagD=F ESCF= -0.432231 Diff=-0.113D-05 RMSDP= 0.267D-04. It= 16 PL= 0.583D-04 DiagD=F ESCF= -0.432231 Diff=-0.336D-06 RMSDP= 0.942D-05. It= 17 PL= 0.130D-04 DiagD=F ESCF= -0.432230 Diff= 0.705D-06 RMSDP= 0.721D-05. It= 18 PL= 0.112D-04 DiagD=F ESCF= -0.432231 Diff=-0.810D-06 RMSDP= 0.248D-04. It= 19 PL= 0.316D-05 DiagD=F ESCF= -0.432237 Diff=-0.536D-05 RMSDP= 0.370D-06. It= 20 PL= 0.180D-05 DiagD=F ESCF= -0.432232 Diff= 0.422D-05 RMSDP= 0.309D-06. It= 21 PL= 0.115D-05 DiagD=F ESCF= -0.432232 Diff=-0.153D-08 RMSDP= 0.372D-06. It= 22 PL= 0.593D-06 DiagD=F ESCF= -0.432232 Diff=-0.161D-08 RMSDP= 0.111D-06. It= 23 PL= 0.323D-06 DiagD=F ESCF= -0.432232 Diff= 0.351D-09 RMSDP= 0.832D-07. Energy= -0.015884556523 NIter= 24. Dipole moment= 2.293426 -0.491293 -0.425393 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019180093 0.005816732 0.023530509 2 6 -0.011840859 0.001317718 0.026183987 3 6 0.003510371 -0.003728481 -0.007960232 4 6 -0.001193013 0.001539496 0.001316612 5 6 -0.001194919 -0.001423970 0.001286547 6 6 0.003193698 0.000847543 -0.004381369 7 1 0.000252630 -0.000155142 -0.000967605 8 1 -0.003995506 0.006242184 0.015909316 9 1 -0.000879323 -0.001491742 0.000957982 10 1 0.001327349 0.000128926 -0.001367496 11 1 -0.001097900 0.000509808 0.001070478 12 1 -0.001659992 -0.001187775 0.002418191 13 1 -0.000462883 0.001996257 -0.000049281 14 1 -0.002886581 -0.001035662 0.001291161 15 6 0.004163655 0.007187357 0.002163471 16 6 0.003803872 -0.003097140 -0.000580043 17 8 0.006831884 -0.003644145 -0.012359034 18 1 0.013482135 -0.011004231 -0.025014314 19 1 0.009544951 0.003346816 -0.020937226 20 6 -0.000672381 0.000215243 -0.001637693 21 8 0.000018715 -0.000041065 0.000194385 22 6 -0.001264652 -0.002447185 -0.001879221 23 8 0.000198843 0.000108456 0.000810873 ------------------------------------------------------------------- Cartesian Forces: Max 0.026183987 RMS 0.007664029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030211059 RMS 0.004046330 Search for a saddle point. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.06701 0.00101 0.00415 0.01117 0.01438 Eigenvalues --- 0.01764 0.02107 0.02390 0.02504 0.02878 Eigenvalues --- 0.02931 0.03590 0.03951 0.04182 0.04328 Eigenvalues --- 0.04767 0.05336 0.06734 0.07091 0.08154 Eigenvalues --- 0.08403 0.08931 0.09112 0.09723 0.10655 Eigenvalues --- 0.10952 0.11375 0.11847 0.12406 0.13658 Eigenvalues --- 0.15321 0.17163 0.19873 0.19910 0.21893 Eigenvalues --- 0.23882 0.27993 0.30055 0.30983 0.31669 Eigenvalues --- 0.32535 0.32791 0.33162 0.35365 0.35821 Eigenvalues --- 0.36089 0.37241 0.37447 0.38565 0.39569 Eigenvalues --- 0.41095 0.42718 0.43961 0.49402 0.54907 Eigenvalues --- 0.65682 0.68695 0.73232 0.82676 0.98488 Eigenvalues --- 1.19191 1.20506 3.144891000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15122 0.09188 0.00919 0.00586 0.14059 R6 R7 R8 R9 R10 1 0.00113 -0.20275 0.04604 0.01808 -0.02685 R11 R12 R13 R14 R15 1 0.02877 -0.00488 0.01667 0.00359 -0.00040 R16 R17 R18 R19 R20 1 0.00920 -0.10208 0.20554 0.01142 -0.03689 R21 R22 R23 R24 R25 1 0.01280 0.01298 -0.01551 -0.00095 0.00063 R26 A1 A2 A3 A4 1 0.00733 -0.01528 -0.01572 0.03999 0.02658 A5 A6 A7 A8 A9 1 -0.10988 0.04066 -0.09283 0.04821 0.03245 A10 A11 A12 A13 A14 1 0.06084 -0.05119 -0.06699 -0.04122 -0.00456 A15 A16 A17 A18 A19 1 0.03059 -0.02533 0.04908 -0.01133 -0.06506 A20 A21 A22 A23 A24 1 -0.01075 0.05572 0.02168 0.01026 -0.00937 A25 A26 A27 A28 A29 1 0.05710 -0.04551 -0.03356 -0.08379 -0.02165 A30 A31 A32 A33 A34 1 0.06101 -0.10094 -0.04796 -0.03241 0.02494 A35 A36 A37 A38 A39 1 -0.04405 0.00770 -0.00990 0.00261 0.01634 A40 A41 D1 D2 D3 1 0.00131 -0.01683 0.03025 -0.04264 0.07264 D4 D5 D6 D7 D8 1 -0.00024 0.14109 0.06820 0.11685 0.02338 D9 D10 D11 D12 D13 1 0.07135 -0.02211 0.11356 0.02009 0.10773 D14 D15 D16 D17 D18 1 0.15462 0.10910 -0.18499 -0.00370 -0.11537 D19 D20 D21 D22 D23 1 0.06592 0.17122 0.11206 0.11256 -0.00160 D24 D25 D26 D27 D28 1 -0.06075 -0.06026 -0.04224 -0.06273 -0.04893 D29 D30 D31 D32 D33 1 0.00358 -0.01691 -0.00311 0.00659 -0.01390 D34 D35 D36 D37 D38 1 -0.00010 -0.12425 -0.03115 -0.08366 0.00944 D39 D40 D41 D42 D43 1 -0.08995 0.00316 -0.09028 0.24026 -0.25499 D44 D45 D46 D47 D48 1 0.07554 0.06316 0.28498 -0.02884 0.02715 D49 D50 D51 D52 D53 1 -0.23434 -0.17835 -0.09883 -0.11438 0.26683 D54 D55 D56 D57 D58 1 0.25128 0.08995 0.10196 -0.03741 -0.08071 RFO step: Lambda0=4.585438450D-04 Lambda=-2.56871844D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.02444896 RMS(Int)= 0.00029758 Iteration 2 RMS(Cart)= 0.00041303 RMS(Int)= 0.00011493 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61851 0.00400 0.00000 0.00328 0.00325 2.62176 R2 2.64363 0.00026 0.00000 -0.00521 -0.00521 2.63842 R3 2.07712 0.00074 0.00000 -0.00001 -0.00001 2.07712 R4 4.01995 0.03021 0.00000 0.16892 0.16895 4.18890 R5 2.68246 -0.00039 0.00000 -0.00782 -0.00783 2.67463 R6 2.07526 0.00064 0.00000 0.00097 0.00097 2.07623 R7 4.10583 0.02453 0.00000 0.14607 0.14593 4.25176 R8 2.83101 0.00035 0.00000 -0.00079 -0.00078 2.83022 R9 2.08872 -0.00007 0.00000 -0.00022 -0.00022 2.08850 R10 2.86199 0.00128 0.00000 0.00182 0.00183 2.86383 R11 2.15126 0.00273 0.00000 -0.00610 -0.00604 2.14522 R12 2.11661 0.00002 0.00000 0.00060 0.00060 2.11721 R13 2.80254 0.00066 0.00000 0.00164 0.00159 2.80413 R14 2.12889 0.00001 0.00000 -0.00124 -0.00124 2.12765 R15 2.12474 0.00001 0.00000 0.00042 0.00042 2.12516 R16 2.08453 -0.00010 0.00000 -0.00086 -0.00086 2.08368 R17 3.88659 0.01745 0.00000 0.09767 0.09775 3.98434 R18 2.71926 -0.00458 0.00000 -0.01004 -0.00994 2.70931 R19 2.05189 0.00404 0.00000 -0.00099 -0.00095 2.05094 R20 2.77592 -0.00117 0.00000 0.00457 0.00460 2.78052 R21 2.06910 0.00058 0.00000 -0.00030 -0.00028 2.06882 R22 2.81347 -0.00094 0.00000 0.00199 0.00198 2.81544 R23 2.65600 0.00035 0.00000 -0.00088 -0.00097 2.65503 R24 2.68295 0.00044 0.00000 -0.00089 -0.00091 2.68204 R25 2.30493 -0.00007 0.00000 0.00034 0.00034 2.30526 R26 2.30736 0.00014 0.00000 -0.00010 -0.00010 2.30726 A1 2.06858 -0.00046 0.00000 -0.00237 -0.00258 2.06599 A2 2.09967 0.00032 0.00000 0.00128 0.00137 2.10104 A3 1.88030 -0.00122 0.00000 -0.00634 -0.00629 1.87400 A4 2.10932 0.00018 0.00000 0.00015 0.00023 2.10955 A5 1.23772 0.00033 0.00000 -0.01494 -0.01513 1.22259 A6 1.50401 0.00111 0.00000 0.01220 0.01228 1.51628 A7 2.05494 0.00048 0.00000 0.00412 0.00381 2.05875 A8 2.12133 -0.00045 0.00000 -0.00372 -0.00359 2.11774 A9 2.09240 -0.00009 0.00000 -0.00171 -0.00157 2.09083 A10 2.15205 -0.00104 0.00000 -0.01272 -0.01304 2.13902 A11 2.06670 -0.00042 0.00000 -0.00203 -0.00202 2.06468 A12 1.99600 0.00042 0.00000 0.00518 0.00512 2.00113 A13 1.98382 -0.00021 0.00000 0.00020 -0.00002 1.98380 A14 1.88592 0.00080 0.00000 0.00831 0.00832 1.89424 A15 1.92871 -0.00033 0.00000 -0.00453 -0.00443 1.92428 A16 1.85359 0.00032 0.00000 -0.00252 -0.00243 1.85117 A17 1.94669 -0.00041 0.00000 -0.00261 -0.00261 1.94408 A18 1.85811 -0.00009 0.00000 0.00186 0.00185 1.85996 A19 1.95801 0.00113 0.00000 0.00021 -0.00006 1.95795 A20 1.88493 0.00016 0.00000 0.00431 0.00437 1.88930 A21 1.95417 -0.00082 0.00000 -0.00474 -0.00468 1.94950 A22 1.90988 -0.00045 0.00000 0.00380 0.00389 1.91377 A23 1.89161 -0.00025 0.00000 -0.00308 -0.00303 1.88858 A24 1.86255 0.00018 0.00000 -0.00028 -0.00030 1.86225 A25 2.13882 -0.00180 0.00000 -0.01526 -0.01557 2.12326 A26 2.08354 0.00069 0.00000 0.00645 0.00643 2.08996 A27 2.02395 0.00065 0.00000 0.00245 0.00247 2.02643 A28 2.14175 -0.00068 0.00000 0.01397 0.01363 2.15538 A29 1.86554 0.00129 0.00000 -0.00040 -0.00052 1.86502 A30 2.24638 -0.00052 0.00000 -0.02134 -0.02141 2.22497 A31 2.12825 -0.00210 0.00000 0.01188 0.01178 2.14003 A32 1.85702 0.00083 0.00000 0.00162 0.00166 1.85868 A33 2.16889 0.00150 0.00000 -0.02223 -0.02235 2.14654 A34 1.89154 -0.00012 0.00000 -0.00261 -0.00262 1.88892 A35 1.62374 -0.00110 0.00000 -0.04037 -0.04051 1.58323 A36 1.88969 -0.00100 0.00000 0.00209 0.00207 1.89176 A37 2.35504 0.00055 0.00000 -0.00172 -0.00173 2.35331 A38 2.03799 0.00043 0.00000 -0.00010 -0.00011 2.03788 A39 1.89990 -0.00119 0.00000 0.00161 0.00166 1.90156 A40 2.37055 0.00085 0.00000 -0.00166 -0.00170 2.36885 A41 2.01259 0.00031 0.00000 0.00017 0.00013 2.01272 D1 0.18063 0.00041 0.00000 -0.00571 -0.00574 0.17489 D2 3.13971 0.00008 0.00000 -0.01405 -0.01412 3.12559 D3 -2.84825 -0.00001 0.00000 0.00371 0.00370 -2.84455 D4 0.11083 -0.00034 0.00000 -0.00463 -0.00468 0.10615 D5 -1.17153 0.00072 0.00000 0.01514 0.01528 -1.15625 D6 1.78754 0.00039 0.00000 0.00680 0.00690 1.79445 D7 0.38677 0.00203 0.00000 0.04239 0.04232 0.42909 D8 -3.05501 0.00033 0.00000 0.01764 0.01759 -3.03742 D9 -2.86818 0.00246 0.00000 0.03299 0.03291 -2.83527 D10 -0.02677 0.00076 0.00000 0.00824 0.00818 -0.01860 D11 2.13734 0.00089 0.00000 0.02829 0.02827 2.16561 D12 -1.30444 -0.00081 0.00000 0.00354 0.00354 -1.30090 D13 0.77998 0.00170 0.00000 0.00364 0.00360 0.78358 D14 -1.22406 0.00185 0.00000 0.00759 0.00765 -1.21641 D15 2.88541 0.00227 0.00000 0.00834 0.00838 2.89379 D16 -0.44395 -0.00310 0.00000 -0.03841 -0.03839 -0.48234 D17 3.10898 -0.00024 0.00000 -0.01225 -0.01235 3.09664 D18 2.87702 -0.00273 0.00000 -0.02998 -0.02992 2.84710 D19 0.14676 0.00013 0.00000 -0.00382 -0.00387 0.14289 D20 0.13623 0.00292 0.00000 0.04278 0.04268 0.17892 D21 2.18874 0.00373 0.00000 0.04529 0.04521 2.23395 D22 -2.06789 0.00391 0.00000 0.04984 0.04979 -2.01810 D23 2.88148 0.00000 0.00000 0.01624 0.01617 2.89765 D24 -1.34919 0.00081 0.00000 0.01875 0.01869 -1.33050 D25 0.67736 0.00099 0.00000 0.02330 0.02328 0.70064 D26 0.37254 0.00016 0.00000 -0.00641 -0.00647 0.36607 D27 2.47876 0.00041 0.00000 0.00132 0.00128 2.48003 D28 -1.75885 0.00026 0.00000 0.00093 0.00092 -1.75792 D29 -1.69860 -0.00092 0.00000 -0.01511 -0.01512 -1.71372 D30 0.40761 -0.00068 0.00000 -0.00738 -0.00737 0.40024 D31 2.45320 -0.00082 0.00000 -0.00777 -0.00772 2.44547 D32 2.56716 -0.00080 0.00000 -0.01454 -0.01460 2.55256 D33 -1.60981 -0.00055 0.00000 -0.00681 -0.00685 -1.61667 D34 0.43577 -0.00070 0.00000 -0.00719 -0.00721 0.42857 D35 -0.66327 -0.00229 0.00000 -0.03374 -0.03369 -0.69697 D36 2.76899 -0.00068 0.00000 -0.01056 -0.01059 2.75840 D37 -2.75500 -0.00292 0.00000 -0.04184 -0.04179 -2.79678 D38 0.67727 -0.00130 0.00000 -0.01865 -0.01868 0.65859 D39 1.50335 -0.00275 0.00000 -0.04186 -0.04185 1.46150 D40 -1.34757 -0.00114 0.00000 -0.01867 -0.01874 -1.36631 D41 -0.15994 0.00051 0.00000 0.00749 0.00757 -0.15237 D42 -2.79645 -0.00050 0.00000 0.03056 0.03090 -2.76555 D43 2.74332 0.00084 0.00000 -0.02680 -0.02712 2.71619 D44 0.10680 -0.00018 0.00000 -0.00374 -0.00379 0.10302 D45 -1.11785 -0.00246 0.00000 -0.03164 -0.03195 -1.14980 D46 2.31745 -0.00311 0.00000 0.00591 0.00557 2.32302 D47 0.00686 0.00094 0.00000 -0.00302 -0.00299 0.00387 D48 3.12837 -0.00080 0.00000 0.00570 0.00556 3.13393 D49 2.89107 0.00129 0.00000 -0.03331 -0.03291 2.85815 D50 -0.27061 -0.00045 0.00000 -0.02459 -0.02436 -0.29497 D51 -0.18646 -0.00050 0.00000 0.00892 0.00899 -0.17747 D52 2.99052 0.00019 0.00000 -0.00137 -0.00132 2.98920 D53 -2.80806 -0.00022 0.00000 0.01990 0.01987 -2.78819 D54 0.36892 0.00048 0.00000 0.00961 0.00956 0.37848 D55 0.19245 0.00101 0.00000 -0.01148 -0.01151 0.18095 D56 -2.97720 0.00046 0.00000 -0.00337 -0.00337 -2.98057 D57 -0.12576 -0.00128 0.00000 0.00906 0.00906 -0.11670 D58 3.03132 0.00005 0.00000 0.00237 0.00248 3.03380 Item Value Threshold Converged? Maximum Force 0.030211 0.000450 NO RMS Force 0.004046 0.000300 NO Maximum Displacement 0.101566 0.001800 NO RMS Displacement 0.024496 0.001200 NO Predicted change in Energy=-1.020067D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.268749 -0.659190 -0.524982 2 6 0 -1.215450 0.725422 -0.594376 3 6 0 0.017426 1.357351 -0.304704 4 6 0 1.037665 0.752741 0.609973 5 6 0 0.738594 -0.683452 0.990185 6 6 0 -0.180742 -1.338218 0.026850 7 1 0 0.077846 2.456733 -0.400320 8 1 0 2.037603 0.733796 0.072896 9 1 0 1.711935 -1.248084 1.028300 10 1 0 -0.154850 -2.440307 0.003850 11 1 0 -2.037655 1.307652 -1.032681 12 1 0 -2.094581 -1.208162 -0.999103 13 1 0 0.282700 -0.755758 2.015672 14 1 0 1.174496 1.395581 1.517325 15 6 0 0.802682 -0.739231 -1.886641 16 6 0 0.656557 0.678353 -2.043531 17 8 0 2.943985 0.227782 -1.762279 18 1 0 0.025473 -1.453133 -2.139997 19 1 0 -0.196923 1.130070 -2.559335 20 6 0 2.034553 1.240946 -2.109274 21 8 0 2.504681 2.337373 -2.364158 22 6 0 2.239917 -1.003643 -1.715097 23 8 0 2.931670 -1.994257 -1.539365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387374 0.000000 3 C 2.401918 1.415354 0.000000 4 C 2.932783 2.554942 1.497690 0.000000 5 C 2.515104 2.883409 2.522241 1.515472 0.000000 6 C 1.396194 2.390638 2.723103 2.489308 1.483884 7 H 3.396739 2.169726 1.105185 2.201257 3.497264 8 H 3.637284 3.320794 2.147677 1.135204 2.130126 9 H 3.412325 3.885536 3.381797 2.152427 1.125902 10 H 2.166290 3.391841 3.814065 3.461941 2.204005 11 H 2.171968 1.098693 2.180775 3.530416 3.970396 12 H 1.099162 2.162272 3.394793 4.030537 3.501352 13 H 2.978463 3.354206 3.149563 2.195798 1.124584 14 H 3.789796 3.258870 2.158718 1.120381 2.188668 15 C 2.480192 2.808561 2.741315 2.917924 2.878080 16 C 2.793174 2.367842 1.973080 2.681765 3.326361 17 O 4.479370 4.348855 3.459074 3.088239 3.642822 18 H 2.216671 2.945324 3.356663 3.667799 3.301362 19 H 2.913564 2.249934 2.276173 3.422149 4.094283 20 C 4.127022 3.622596 2.709026 2.937080 3.871623 21 O 5.157590 4.423787 3.374645 3.675412 4.847274 22 C 3.720989 4.023088 3.535953 3.152181 3.110473 23 O 4.522709 5.048589 4.609824 3.968993 3.595332 6 7 8 9 10 6 C 0.000000 7 H 3.827662 0.000000 8 H 3.035855 2.651998 0.000000 9 H 2.143188 4.293818 2.224119 0.000000 10 H 1.102634 4.919198 3.858309 2.440447 0.000000 11 H 3.401670 2.489099 4.261378 4.983860 4.320480 12 H 2.175379 4.302259 4.689918 4.312948 2.507320 13 H 2.123546 4.024808 3.012114 1.805547 2.660185 14 H 3.395856 2.450724 1.808117 2.741706 4.332644 15 C 2.233239 3.598434 2.744927 3.095570 2.717440 16 C 3.009004 2.489515 2.527771 3.776391 3.817878 17 O 3.926481 3.877874 2.108423 3.388725 4.454288 18 H 2.179669 4.279751 3.705162 3.595040 2.367089 19 H 3.575061 2.548898 3.475454 4.708554 4.395370 20 C 4.015301 2.868338 2.240330 4.017926 4.776024 21 O 5.141827 3.124170 2.954464 4.999272 5.958757 22 C 3.000985 4.286886 2.501309 2.804415 3.279282 23 O 3.545493 5.408608 3.292570 2.938951 3.479522 11 12 13 14 15 11 H 0.000000 12 H 2.516682 0.000000 13 H 4.351341 3.865876 0.000000 14 H 4.102216 4.878396 2.381577 0.000000 15 C 3.603678 3.066228 3.936839 4.035177 0.000000 16 C 2.945609 3.495501 4.321293 3.669111 1.433706 17 O 5.149288 5.294480 4.724690 3.905208 2.352819 18 H 3.620025 2.419975 4.221621 4.776132 1.085310 19 H 2.398021 3.391572 4.971627 4.309344 2.223964 20 C 4.212646 4.927511 4.906220 3.730393 2.342686 21 O 4.844169 5.965518 5.804099 4.209784 3.548283 22 C 4.909725 4.397993 4.220282 4.164127 1.471388 23 O 5.987781 5.115958 4.603173 4.891014 2.495651 16 17 18 19 20 16 C 0.000000 17 O 2.348285 0.000000 18 H 2.225041 3.389079 0.000000 19 H 1.094774 3.363736 2.626450 0.000000 20 C 1.489868 1.404982 3.360865 2.279108 0.000000 21 O 2.504138 2.237324 4.534827 2.965525 1.219892 22 C 2.333240 1.419276 2.299205 3.347186 2.288172 23 O 3.545866 2.233226 3.016546 4.537603 3.405312 21 22 23 21 O 0.000000 22 C 3.413761 0.000000 23 O 4.430081 1.220951 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.293565 0.027783 -0.883711 2 6 0 1.932649 -1.268323 -0.545103 3 6 0 0.938275 -1.442534 0.446914 4 6 0 0.698536 -0.439202 1.532697 5 6 0 1.436344 0.868358 1.326347 6 6 0 1.822175 1.076254 -0.091336 7 1 0 0.615455 -2.471147 0.690181 8 1 0 -0.406137 -0.177991 1.545096 9 1 0 0.766500 1.708170 1.663510 10 1 0 2.011878 2.119251 -0.394602 11 1 0 2.263697 -2.128415 -1.143244 12 1 0 2.837865 0.227280 -1.817572 13 1 0 2.366708 0.924575 1.955595 14 1 0 0.932238 -0.886771 2.532856 15 6 0 -0.117492 0.575701 -1.078501 16 6 0 -0.366301 -0.824695 -0.898225 17 8 0 -2.017206 0.347984 0.290801 18 1 0 0.536077 0.973684 -1.848148 19 1 0 -0.023719 -1.581462 -1.611296 20 6 0 -1.653361 -0.933511 -0.155699 21 8 0 -2.397821 -1.851906 0.145075 22 6 0 -1.161291 1.294259 -0.330743 23 8 0 -1.439868 2.464959 -0.124404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2376203 0.8816529 0.6791611 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 427.0952615837 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.248440 Diff= 0.891D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 0.278227 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.165D-01 DiagD=F ESCF= -0.614310 Diff=-0.893D+00 RMSDP= 0.240D-02. It= 4 PL= 0.443D-02 DiagD=F ESCF= -0.750930 Diff=-0.137D+00 RMSDP= 0.323D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -0.713331 Diff= 0.376D-01 RMSDP= 0.142D-03. It= 6 PL= 0.701D-03 DiagD=F ESCF= -0.713791 Diff=-0.460D-03 RMSDP= 0.157D-03. It= 7 PL= 0.136D-03 DiagD=F ESCF= -0.714136 Diff=-0.344D-03 RMSDP= 0.308D-04. It= 8 PL= 0.980D-04 DiagD=F ESCF= -0.713997 Diff= 0.138D-03 RMSDP= 0.229D-04. It= 9 PL= 0.613D-04 DiagD=F ESCF= -0.714006 Diff=-0.829D-05 RMSDP= 0.415D-04. It= 10 PL= 0.192D-04 DiagD=F ESCF= -0.714024 Diff=-0.181D-04 RMSDP= 0.752D-05. 4-point extrapolation. It= 11 PL= 0.172D-04 DiagD=F ESCF= -0.714016 Diff= 0.809D-05 RMSDP= 0.572D-05. It= 12 PL= 0.173D-04 DiagD=F ESCF= -0.714016 Diff= 0.339D-06 RMSDP= 0.602D-04. It= 13 PL= 0.383D-04 DiagD=F ESCF= -0.714044 Diff=-0.289D-04 RMSDP= 0.105D-04. It= 14 PL= 0.172D-04 DiagD=F ESCF= -0.714015 Diff= 0.298D-04 RMSDP= 0.803D-05. 3-point extrapolation. It= 15 PL= 0.158D-04 DiagD=F ESCF= -0.714016 Diff=-0.101D-05 RMSDP= 0.258D-04. It= 16 PL= 0.713D-04 DiagD=F ESCF= -0.714016 Diff=-0.286D-06 RMSDP= 0.887D-05. It= 17 PL= 0.159D-04 DiagD=F ESCF= -0.714015 Diff= 0.603D-06 RMSDP= 0.679D-05. It= 18 PL= 0.132D-04 DiagD=F ESCF= -0.714016 Diff=-0.718D-06 RMSDP= 0.235D-04. It= 19 PL= 0.367D-05 DiagD=F ESCF= -0.714021 Diff=-0.483D-05 RMSDP= 0.414D-06. It= 20 PL= 0.153D-05 DiagD=F ESCF= -0.714017 Diff= 0.382D-05 RMSDP= 0.340D-06. It= 21 PL= 0.926D-06 DiagD=F ESCF= -0.714017 Diff=-0.187D-08 RMSDP= 0.427D-06. It= 22 PL= 0.543D-06 DiagD=F ESCF= -0.714017 Diff=-0.214D-08 RMSDP= 0.129D-06. It= 23 PL= 0.447D-06 DiagD=F ESCF= -0.714017 Diff= 0.445D-09 RMSDP= 0.968D-07. Energy= -0.026240157881 NIter= 24. Dipole moment= 2.275118 -0.457282 -0.468596 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014364458 0.004230777 0.017788530 2 6 -0.008681195 0.001983599 0.018829827 3 6 0.001443165 -0.003088042 -0.004560929 4 6 -0.000310121 0.000821973 0.000084186 5 6 -0.000463661 -0.001517902 0.000517652 6 6 0.002770023 0.000470563 -0.003676378 7 1 0.001080206 -0.000332815 -0.001356325 8 1 -0.002683771 0.006062485 0.011526379 9 1 -0.000748467 -0.001247424 0.000697048 10 1 0.001269086 0.000176150 -0.001461653 11 1 -0.000911536 0.000233641 0.000937327 12 1 -0.001360180 -0.000866029 0.002038352 13 1 -0.000439711 0.001735954 -0.000089058 14 1 -0.002699924 -0.000963826 0.001111358 15 6 0.002163087 0.006669984 0.004169137 16 6 0.002598284 -0.002575243 -0.001173012 17 8 0.005223045 -0.003493291 -0.010024650 18 1 0.010426620 -0.008932992 -0.019685111 19 1 0.007179591 0.002402389 -0.015336023 20 6 -0.000520614 0.000367845 -0.000572193 21 8 -0.000092416 -0.000132674 0.000423524 22 6 -0.000843465 -0.002197256 -0.001034871 23 8 -0.000033589 0.000192135 0.000846883 ------------------------------------------------------------------- Cartesian Forces: Max 0.019685111 RMS 0.005820432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021556866 RMS 0.003016733 Search for a saddle point. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.06632 0.00127 0.00416 0.01116 0.01438 Eigenvalues --- 0.01733 0.02065 0.02367 0.02500 0.02874 Eigenvalues --- 0.02926 0.03411 0.03940 0.04180 0.04298 Eigenvalues --- 0.04764 0.05319 0.06609 0.07082 0.08099 Eigenvalues --- 0.08400 0.08926 0.09078 0.09714 0.10539 Eigenvalues --- 0.10877 0.11284 0.11815 0.12393 0.13620 Eigenvalues --- 0.15244 0.17161 0.19806 0.19861 0.21740 Eigenvalues --- 0.23796 0.27974 0.29966 0.30952 0.31660 Eigenvalues --- 0.32521 0.32762 0.33152 0.35337 0.35816 Eigenvalues --- 0.36083 0.37225 0.37435 0.38467 0.39539 Eigenvalues --- 0.41038 0.42698 0.43948 0.49359 0.54865 Eigenvalues --- 0.65450 0.68361 0.73191 0.82500 0.98080 Eigenvalues --- 1.19192 1.20504 3.127761000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15149 0.09284 0.00936 -0.00936 0.14175 R6 R7 R8 R9 R10 1 0.00104 -0.21581 0.04638 0.01811 -0.02709 R11 R12 R13 R14 R15 1 0.02974 -0.00501 0.01660 0.00375 -0.00046 R16 R17 R18 R19 R20 1 0.00927 -0.11079 0.20708 0.01253 -0.03798 R21 R22 R23 R24 R25 1 0.01317 0.01278 -0.01556 -0.00132 0.00054 R26 A1 A2 A3 A4 1 0.00735 -0.01651 -0.01501 0.03926 0.02686 A5 A6 A7 A8 A9 1 -0.10787 0.03983 -0.09527 0.04931 0.03334 A10 A11 A12 A13 A14 1 0.06005 -0.05198 -0.06918 -0.04301 -0.00467 A15 A16 A17 A18 A19 1 0.03176 -0.02429 0.05035 -0.01251 -0.06601 A20 A21 A22 A23 A24 1 -0.01054 0.05624 0.02183 0.01080 -0.00954 A25 A26 A27 A28 A29 1 0.05692 -0.04636 -0.03389 -0.08857 -0.02086 A30 A31 A32 A33 A34 1 0.05968 -0.10844 -0.04889 -0.03090 0.02539 A35 A36 A37 A38 A39 1 -0.04154 0.00818 -0.01002 0.00207 0.01611 A40 A41 D1 D2 D3 1 0.00161 -0.01726 0.03139 -0.04059 0.07250 D4 D5 D6 D7 D8 1 0.00052 0.14001 0.06802 0.11225 0.02112 D9 D10 D11 D12 D13 1 0.06787 -0.02326 0.11026 0.01913 0.10735 D14 D15 D16 D17 D18 1 0.15441 0.10959 -0.18143 -0.00153 -0.11270 D19 D20 D21 D22 D23 1 0.06720 0.16764 0.10792 0.10787 -0.00380 D24 D25 D26 D27 D28 1 -0.06352 -0.06357 -0.04194 -0.06342 -0.04922 D29 D30 D31 D32 D33 1 0.00462 -0.01686 -0.00266 0.00787 -0.01361 D34 D35 D36 D37 D38 1 0.00058 -0.12002 -0.02902 -0.07855 0.01245 D39 D40 D41 D42 D43 1 -0.08500 0.00599 -0.09346 0.23959 -0.25601 D44 D45 D46 D47 D48 1 0.07705 0.06823 0.28576 -0.02895 0.02619 D49 D50 D51 D52 D53 1 -0.23132 -0.17617 -0.10149 -0.11397 0.26241 D54 D55 D56 D57 D58 1 0.24993 0.09198 0.10167 -0.03865 -0.08133 RFO step: Lambda0=3.205714593D-04 Lambda=-1.82499324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.02407061 RMS(Int)= 0.00030484 Iteration 2 RMS(Cart)= 0.00038384 RMS(Int)= 0.00013351 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00013351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62176 0.00345 0.00000 0.00200 0.00194 2.62369 R2 2.63842 0.00050 0.00000 -0.00209 -0.00210 2.63633 R3 2.07712 0.00058 0.00000 0.00012 0.00012 2.07724 R4 4.18890 0.02156 0.00000 0.16281 0.16288 4.35178 R5 2.67463 -0.00075 0.00000 -0.00672 -0.00671 2.66792 R6 2.07623 0.00043 0.00000 0.00058 0.00058 2.07681 R7 4.25176 0.01843 0.00000 0.13570 0.13551 4.38727 R8 2.83022 -0.00042 0.00000 -0.00054 -0.00052 2.82970 R9 2.08850 -0.00015 0.00000 -0.00020 -0.00020 2.08830 R10 2.86383 0.00164 0.00000 0.00165 0.00167 2.86549 R11 2.14522 0.00183 0.00000 -0.00507 -0.00499 2.14023 R12 2.11721 0.00002 0.00000 0.00074 0.00074 2.11796 R13 2.80413 0.00080 0.00000 0.00193 0.00189 2.80602 R14 2.12765 0.00000 0.00000 -0.00147 -0.00147 2.12617 R15 2.12516 -0.00001 0.00000 0.00055 0.00055 2.12570 R16 2.08368 -0.00012 0.00000 -0.00077 -0.00077 2.08290 R17 3.98434 0.01227 0.00000 0.09870 0.09880 4.08314 R18 2.70931 -0.00385 0.00000 -0.00808 -0.00796 2.70135 R19 2.05094 0.00299 0.00000 0.00278 0.00283 2.05377 R20 2.78052 -0.00087 0.00000 0.00548 0.00553 2.78605 R21 2.06882 0.00017 0.00000 0.00021 0.00024 2.06906 R22 2.81544 -0.00035 0.00000 0.00121 0.00118 2.81662 R23 2.65503 0.00067 0.00000 -0.00026 -0.00037 2.65466 R24 2.68204 -0.00021 0.00000 -0.00197 -0.00200 2.68005 R25 2.30526 -0.00024 0.00000 0.00026 0.00026 2.30553 R26 2.30726 -0.00005 0.00000 -0.00010 -0.00010 2.30716 A1 2.06599 -0.00017 0.00000 -0.00270 -0.00291 2.06308 A2 2.10104 -0.00038 0.00000 0.00107 0.00115 2.10219 A3 1.87400 0.00048 0.00000 -0.00157 -0.00151 1.87249 A4 2.10955 0.00054 0.00000 0.00068 0.00078 2.11033 A5 1.22259 -0.00171 0.00000 -0.02107 -0.02128 1.20131 A6 1.51628 0.00125 0.00000 0.01426 0.01434 1.53062 A7 2.05875 0.00065 0.00000 0.00117 0.00084 2.05959 A8 2.11774 -0.00059 0.00000 -0.00320 -0.00304 2.11470 A9 2.09083 -0.00005 0.00000 0.00071 0.00085 2.09168 A10 2.13902 -0.00067 0.00000 -0.00974 -0.01001 2.12901 A11 2.06468 -0.00007 0.00000 -0.00036 -0.00031 2.06438 A12 2.00113 0.00006 0.00000 0.00299 0.00302 2.00415 A13 1.98380 -0.00026 0.00000 -0.00130 -0.00154 1.98227 A14 1.89424 0.00003 0.00000 0.00884 0.00887 1.90311 A15 1.92428 -0.00025 0.00000 -0.00543 -0.00536 1.91892 A16 1.85117 0.00124 0.00000 -0.00042 -0.00034 1.85082 A17 1.94408 -0.00042 0.00000 -0.00325 -0.00324 1.94084 A18 1.85996 -0.00028 0.00000 0.00254 0.00254 1.86250 A19 1.95795 0.00130 0.00000 -0.00122 -0.00150 1.95645 A20 1.88930 0.00030 0.00000 0.00576 0.00584 1.89514 A21 1.94950 -0.00108 0.00000 -0.00569 -0.00564 1.94385 A22 1.91377 -0.00047 0.00000 0.00497 0.00504 1.91881 A23 1.88858 -0.00036 0.00000 -0.00305 -0.00298 1.88560 A24 1.86225 0.00025 0.00000 -0.00054 -0.00056 1.86169 A25 2.12326 -0.00208 0.00000 -0.01464 -0.01493 2.10833 A26 2.08996 0.00091 0.00000 0.00574 0.00571 2.09568 A27 2.02643 0.00082 0.00000 0.00200 0.00201 2.02844 A28 2.15538 0.00124 0.00000 0.01557 0.01511 2.17050 A29 1.86502 0.00146 0.00000 -0.00049 -0.00066 1.86435 A30 2.22497 -0.00268 0.00000 -0.02502 -0.02506 2.19991 A31 2.14003 -0.00109 0.00000 0.01012 0.01010 2.15014 A32 1.85868 0.00007 0.00000 0.00157 0.00162 1.86031 A33 2.14654 0.00125 0.00000 -0.01829 -0.01847 2.12807 A34 1.88892 -0.00032 0.00000 -0.00153 -0.00157 1.88734 A35 1.58323 -0.00123 0.00000 -0.04260 -0.04266 1.54057 A36 1.89176 -0.00041 0.00000 0.00229 0.00225 1.89401 A37 2.35331 0.00023 0.00000 -0.00153 -0.00153 2.35178 A38 2.03788 0.00018 0.00000 -0.00058 -0.00057 2.03731 A39 1.90156 -0.00082 0.00000 0.00130 0.00137 1.90293 A40 2.36885 0.00053 0.00000 -0.00213 -0.00218 2.36667 A41 2.01272 0.00029 0.00000 0.00091 0.00086 2.01358 D1 0.17489 -0.00045 0.00000 -0.00850 -0.00853 0.16636 D2 3.12559 -0.00041 0.00000 -0.01626 -0.01632 3.10928 D3 -2.84455 -0.00035 0.00000 0.00020 0.00017 -2.84438 D4 0.10615 -0.00031 0.00000 -0.00756 -0.00761 0.09854 D5 -1.15625 0.00133 0.00000 0.01704 0.01720 -1.13905 D6 1.79445 0.00137 0.00000 0.00928 0.00942 1.80387 D7 0.42909 0.00159 0.00000 0.04365 0.04355 0.47264 D8 -3.03742 0.00048 0.00000 0.01905 0.01899 -3.01843 D9 -2.83527 0.00143 0.00000 0.03493 0.03483 -2.80044 D10 -0.01860 0.00032 0.00000 0.01033 0.01026 -0.00833 D11 2.16561 0.00137 0.00000 0.03231 0.03232 2.19793 D12 -1.30090 0.00026 0.00000 0.00771 0.00775 -1.29314 D13 0.78358 0.00287 0.00000 0.00248 0.00238 0.78596 D14 -1.21641 0.00349 0.00000 0.00873 0.00879 -1.20762 D15 2.89379 0.00295 0.00000 0.00814 0.00821 2.90200 D16 -0.48234 -0.00174 0.00000 -0.03623 -0.03621 -0.51855 D17 3.09664 0.00007 0.00000 -0.01822 -0.01827 3.07837 D18 2.84710 -0.00172 0.00000 -0.02815 -0.02809 2.81900 D19 0.14289 0.00009 0.00000 -0.01014 -0.01015 0.13274 D20 0.17892 0.00216 0.00000 0.04197 0.04191 0.22082 D21 2.23395 0.00357 0.00000 0.04658 0.04651 2.28046 D22 -2.01810 0.00312 0.00000 0.05171 0.05168 -1.96642 D23 2.89765 0.00038 0.00000 0.02394 0.02391 2.92156 D24 -1.33050 0.00180 0.00000 0.02855 0.02851 -1.30199 D25 0.70064 0.00134 0.00000 0.03368 0.03368 0.73432 D26 0.36607 -0.00011 0.00000 -0.00672 -0.00674 0.35933 D27 2.48003 0.00033 0.00000 0.00261 0.00259 2.48262 D28 -1.75792 0.00021 0.00000 0.00223 0.00224 -1.75568 D29 -1.71372 -0.00082 0.00000 -0.01659 -0.01657 -1.73029 D30 0.40024 -0.00038 0.00000 -0.00726 -0.00725 0.39300 D31 2.44547 -0.00051 0.00000 -0.00764 -0.00759 2.43788 D32 2.55256 -0.00099 0.00000 -0.01772 -0.01775 2.53481 D33 -1.61667 -0.00055 0.00000 -0.00838 -0.00842 -1.62509 D34 0.42857 -0.00067 0.00000 -0.00876 -0.00877 0.41980 D35 -0.69697 -0.00125 0.00000 -0.03385 -0.03377 -0.73074 D36 2.75840 -0.00022 0.00000 -0.01090 -0.01092 2.74748 D37 -2.79678 -0.00216 0.00000 -0.04370 -0.04362 -2.84040 D38 0.65859 -0.00113 0.00000 -0.02075 -0.02077 0.63782 D39 1.46150 -0.00201 0.00000 -0.04404 -0.04400 1.41750 D40 -1.36631 -0.00098 0.00000 -0.02109 -0.02115 -1.38747 D41 -0.15237 0.00108 0.00000 0.01627 0.01642 -0.13595 D42 -2.76555 0.00020 0.00000 0.03413 0.03455 -2.73100 D43 2.71619 0.00070 0.00000 -0.02345 -0.02378 2.69241 D44 0.10302 -0.00018 0.00000 -0.00559 -0.00566 0.09736 D45 -1.14980 -0.00148 0.00000 -0.03214 -0.03254 -1.18234 D46 2.32302 -0.00187 0.00000 0.01010 0.00965 2.33267 D47 0.00387 0.00034 0.00000 -0.00402 -0.00399 -0.00011 D48 3.13393 -0.00072 0.00000 0.00586 0.00567 3.13960 D49 2.85815 0.00079 0.00000 -0.03722 -0.03671 2.82145 D50 -0.29497 -0.00027 0.00000 -0.02734 -0.02705 -0.32202 D51 -0.17747 0.00006 0.00000 0.01316 0.01325 -0.16422 D52 2.98920 0.00029 0.00000 0.00352 0.00354 2.99274 D53 -2.78819 0.00007 0.00000 0.02035 0.02043 -2.76777 D54 0.37848 0.00029 0.00000 0.01071 0.01071 0.38920 D55 0.18095 0.00012 0.00000 -0.01616 -0.01620 0.16474 D56 -2.98057 -0.00006 0.00000 -0.00853 -0.00850 -2.98907 D57 -0.11670 -0.00031 0.00000 0.01269 0.01268 -0.10401 D58 3.03380 0.00051 0.00000 0.00508 0.00523 3.03903 Item Value Threshold Converged? Maximum Force 0.021557 0.000450 NO RMS Force 0.003017 0.000300 NO Maximum Displacement 0.093048 0.001800 NO RMS Displacement 0.024104 0.001200 NO Predicted change in Energy=-7.414825D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278098 -0.654292 -0.497749 2 6 0 -1.223469 0.731421 -0.564578 3 6 0 0.014124 1.359350 -0.305239 4 6 0 1.028539 0.761259 0.619690 5 6 0 0.736532 -0.679925 0.989888 6 6 0 -0.172821 -1.333789 0.014995 7 1 0 0.077827 2.456958 -0.416609 8 1 0 2.037970 0.754172 0.106178 9 1 0 1.710343 -1.241034 1.042308 10 1 0 -0.134065 -2.434621 -0.024588 11 1 0 -2.054093 1.313575 -0.987614 12 1 0 -2.116332 -1.201253 -0.952169 13 1 0 0.266123 -0.754197 2.008977 14 1 0 1.136428 1.400687 1.533818 15 6 0 0.806985 -0.745679 -1.903865 16 6 0 0.663750 0.668008 -2.060129 17 8 0 2.953037 0.216917 -1.776014 18 1 0 0.052414 -1.473923 -2.189236 19 1 0 -0.171924 1.130271 -2.595634 20 6 0 2.042357 1.232135 -2.112778 21 8 0 2.511936 2.330799 -2.359575 22 6 0 2.246269 -1.011666 -1.726904 23 8 0 2.935001 -2.004809 -1.553963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388398 0.000000 3 C 2.400344 1.411802 0.000000 4 C 2.927974 2.544587 1.497413 0.000000 5 C 2.504488 2.872258 2.521481 1.516353 0.000000 6 C 1.395085 2.388485 2.718547 2.489609 1.484884 7 H 3.394847 2.166274 1.105081 2.202990 3.500309 8 H 3.653055 3.329777 2.152082 1.132561 2.128690 9 H 3.412744 3.883286 3.384529 2.156998 1.125121 10 H 2.168471 3.391491 3.807221 3.461271 2.205915 11 H 2.171321 1.098999 2.178360 3.520100 3.958806 12 H 1.099227 2.163946 3.393235 4.026464 3.490301 13 H 2.945892 3.324023 3.144229 2.192716 1.124875 14 H 3.765653 3.228048 2.154856 1.120775 2.187401 15 C 2.516562 2.845743 2.759598 2.947589 2.895357 16 C 2.821397 2.408794 1.994895 2.706141 3.335390 17 O 4.505050 4.378983 3.479302 3.120801 3.656150 18 H 2.302865 3.021743 3.402697 3.720071 3.347429 19 H 2.968064 2.321641 2.309330 3.451897 4.118018 20 C 4.146365 3.648733 2.719763 2.952276 3.871394 21 O 5.171221 4.442215 3.376845 3.679666 4.841015 22 C 3.749627 4.053200 3.553212 3.183180 3.125751 23 O 4.548592 5.075303 4.626921 4.001312 3.613829 6 7 8 9 10 6 C 0.000000 7 H 3.823463 0.000000 8 H 3.042285 2.648574 0.000000 9 H 2.147157 4.297521 2.228121 0.000000 10 H 1.102224 4.911834 3.860471 2.442286 0.000000 11 H 3.398962 2.485650 4.272505 4.981725 4.320057 12 H 2.174904 4.299263 4.711901 4.315433 2.512167 13 H 2.122397 4.028702 3.005871 1.804780 2.668214 14 H 3.390917 2.457745 1.808014 2.747662 4.330400 15 C 2.233364 3.605618 2.793770 3.121116 2.696253 16 C 3.002196 2.498960 2.566865 3.790108 3.795555 17 O 3.922167 3.890064 2.160703 3.407763 4.430388 18 H 2.220136 4.312154 3.765072 3.639484 2.375588 19 H 3.589843 2.563323 3.510680 4.732931 4.395470 20 C 4.002299 2.869940 2.269854 4.022607 4.747888 21 O 5.125984 3.117037 2.964850 4.997334 5.929815 22 C 2.998328 4.295388 2.553774 2.829905 3.254024 23 O 3.545483 5.418891 3.342560 2.970482 3.455849 11 12 13 14 15 11 H 0.000000 12 H 2.515847 0.000000 13 H 4.317250 3.826793 0.000000 14 H 4.067510 4.850842 2.372073 0.000000 15 C 3.642226 3.107902 3.950055 4.066089 0.000000 16 C 2.992276 3.528536 4.328788 3.698202 1.429492 17 O 5.186096 5.328079 4.742228 3.956812 2.355520 18 H 3.694781 2.511602 4.264818 4.826966 1.086809 19 H 2.482315 3.452203 4.994552 4.340194 2.226206 20 C 4.248944 4.956115 4.908094 3.761220 2.341268 21 O 4.875002 5.989745 5.800442 4.232687 3.546723 22 C 4.944331 4.434912 4.236045 4.205175 1.474314 23 O 6.018594 5.150128 4.624011 4.936259 2.497257 16 17 18 19 20 16 C 0.000000 17 O 2.350541 0.000000 18 H 2.231203 3.382795 0.000000 19 H 1.094898 3.357287 2.645243 0.000000 20 C 1.490493 1.404784 3.359831 2.268604 0.000000 21 O 2.504064 2.236876 4.533671 2.949592 1.220031 22 C 2.331675 1.418220 2.289199 3.345182 2.285852 23 O 3.543831 2.232867 2.999120 4.535061 3.403952 21 22 23 21 O 0.000000 22 C 3.412173 0.000000 23 O 4.430066 1.220899 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309273 0.072482 -0.878412 2 6 0 1.973976 -1.233967 -0.549145 3 6 0 0.970726 -1.435874 0.423433 4 6 0 0.729938 -0.455965 1.529799 5 6 0 1.432617 0.872368 1.327062 6 6 0 1.790028 1.103809 -0.095462 7 1 0 0.657289 -2.472152 0.644996 8 1 0 -0.376666 -0.220211 1.580220 9 1 0 0.756871 1.694786 1.691607 10 1 0 1.939294 2.153863 -0.395468 11 1 0 2.331095 -2.081596 -1.150636 12 1 0 2.863600 0.289255 -1.802550 13 1 0 2.375286 0.934898 1.937642 14 1 0 1.006877 -0.914948 2.514063 15 6 0 -0.145239 0.588447 -1.083924 16 6 0 -0.369120 -0.813516 -0.917124 17 8 0 -2.032074 0.317254 0.299833 18 1 0 0.462579 1.022912 -1.873196 19 1 0 -0.045312 -1.563195 -1.646461 20 6 0 -1.642575 -0.953386 -0.155339 21 8 0 -2.364074 -1.889569 0.147115 22 6 0 -1.194863 1.282452 -0.315648 23 8 0 -1.491286 2.446726 -0.098405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2357995 0.8747737 0.6749220 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 426.1338624096 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 13.044522 Diff= 0.871D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 0.073118 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.162D-01 DiagD=F ESCF= -0.820326 Diff=-0.893D+00 RMSDP= 0.239D-02. It= 4 PL= 0.429D-02 DiagD=F ESCF= -0.957026 Diff=-0.137D+00 RMSDP= 0.313D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -0.919244 Diff= 0.378D-01 RMSDP= 0.129D-03. It= 6 PL= 0.688D-03 DiagD=F ESCF= -0.919654 Diff=-0.410D-03 RMSDP= 0.131D-03. It= 7 PL= 0.111D-03 DiagD=F ESCF= -0.919913 Diff=-0.259D-03 RMSDP= 0.192D-04. It= 8 PL= 0.883D-04 DiagD=F ESCF= -0.919799 Diff= 0.114D-03 RMSDP= 0.137D-04. It= 9 PL= 0.555D-04 DiagD=F ESCF= -0.919802 Diff=-0.301D-05 RMSDP= 0.234D-04. It= 10 PL= 0.183D-04 DiagD=F ESCF= -0.919808 Diff=-0.593D-05 RMSDP= 0.457D-05. It= 11 PL= 0.144D-04 DiagD=F ESCF= -0.919806 Diff= 0.249D-05 RMSDP= 0.346D-05. 3-point extrapolation. It= 12 PL= 0.103D-04 DiagD=F ESCF= -0.919806 Diff=-0.187D-06 RMSDP= 0.881D-05. It= 13 PL= 0.391D-04 DiagD=F ESCF= -0.919806 Diff=-0.857D-07 RMSDP= 0.398D-05. It= 14 PL= 0.109D-04 DiagD=F ESCF= -0.919806 Diff= 0.171D-06 RMSDP= 0.304D-05. It= 15 PL= 0.837D-05 DiagD=F ESCF= -0.919806 Diff=-0.144D-06 RMSDP= 0.906D-05. It= 16 PL= 0.127D-05 DiagD=F ESCF= -0.919807 Diff=-0.741D-06 RMSDP= 0.194D-06. It= 17 PL= 0.865D-06 DiagD=F ESCF= -0.919806 Diff= 0.542D-06 RMSDP= 0.140D-06. It= 18 PL= 0.545D-06 DiagD=F ESCF= -0.919806 Diff=-0.264D-09 RMSDP= 0.228D-06. It= 19 PL= 0.167D-06 DiagD=F ESCF= -0.919806 Diff=-0.602D-09 RMSDP= 0.490D-07. Energy= -0.033802921274 NIter= 20. Dipole moment= 2.254178 -0.413329 -0.509943 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011197647 0.003343623 0.012888331 2 6 -0.006659418 0.001343130 0.012580100 3 6 0.001459848 -0.001802898 -0.002752755 4 6 0.000191919 0.000193624 -0.000536542 5 6 -0.000139956 -0.001459531 0.000092967 6 6 0.003209044 -0.000102910 -0.003463021 7 1 0.001515064 -0.000416488 -0.001484319 8 1 -0.001774382 0.005969137 0.008210632 9 1 -0.000595521 -0.001010059 0.000308211 10 1 0.001029426 0.000185644 -0.001345290 11 1 -0.000749493 0.000143742 0.000885858 12 1 -0.001049704 -0.000651461 0.001781041 13 1 -0.000368614 0.001436498 -0.000107630 14 1 -0.002363195 -0.000905159 0.000911829 15 6 0.000305469 0.004277914 0.005988166 16 6 0.000992068 -0.001326808 -0.000753708 17 8 0.004042041 -0.003208177 -0.007896446 18 1 0.008379298 -0.006162422 -0.015273698 19 1 0.005288085 0.001544132 -0.010893087 20 6 -0.000469166 0.000407845 -0.000050235 21 8 -0.000137536 -0.000182945 0.000628975 22 6 -0.000661143 -0.001902046 -0.000651464 23 8 -0.000246487 0.000285614 0.000932083 ------------------------------------------------------------------- Cartesian Forces: Max 0.015273698 RMS 0.004372140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014354070 RMS 0.002257982 Search for a saddle point. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.06657 0.00145 0.00415 0.01115 0.01431 Eigenvalues --- 0.01690 0.02010 0.02356 0.02499 0.02821 Eigenvalues --- 0.02925 0.03231 0.03935 0.04173 0.04281 Eigenvalues --- 0.04762 0.05288 0.06552 0.07081 0.08066 Eigenvalues --- 0.08398 0.08918 0.09038 0.09705 0.10434 Eigenvalues --- 0.10812 0.11198 0.11787 0.12382 0.13574 Eigenvalues --- 0.15185 0.17159 0.19732 0.19816 0.21584 Eigenvalues --- 0.23727 0.27958 0.29864 0.30943 0.31654 Eigenvalues --- 0.32507 0.32739 0.33148 0.35312 0.35811 Eigenvalues --- 0.36075 0.37208 0.37419 0.38368 0.39513 Eigenvalues --- 0.40986 0.42678 0.43938 0.49315 0.54822 Eigenvalues --- 0.65179 0.68026 0.73156 0.82307 0.97662 Eigenvalues --- 1.19192 1.20502 3.108231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15077 0.09335 0.00935 -0.00113 0.14170 R6 R7 R8 R9 R10 1 0.00108 -0.20735 0.04628 0.01790 -0.02695 R11 R12 R13 R14 R15 1 0.02916 -0.00492 0.01683 0.00365 -0.00040 R16 R17 R18 R19 R20 1 0.00910 -0.10513 0.20666 0.01251 -0.03763 R21 R22 R23 R24 R25 1 0.01278 0.01312 -0.01561 -0.00186 0.00051 R26 A1 A2 A3 A4 1 0.00731 -0.01779 -0.01434 0.03792 0.02706 A5 A6 A7 A8 A9 1 -0.10863 0.04096 -0.09631 0.04954 0.03369 A10 A11 A12 A13 A14 1 0.05674 -0.05190 -0.06930 -0.04442 -0.00347 A15 A16 A17 A18 A19 1 0.03192 -0.02301 0.05060 -0.01335 -0.06638 A20 A21 A22 A23 A24 1 -0.00932 0.05522 0.02267 0.01063 -0.00972 A25 A26 A27 A28 A29 1 0.05348 -0.04565 -0.03353 -0.09062 -0.02053 A30 A31 A32 A33 A34 1 0.05381 -0.11090 -0.04892 -0.03334 0.02547 A35 A36 A37 A38 A39 1 -0.04570 0.00923 -0.01053 0.00143 0.01654 A40 A41 D1 D2 D3 1 0.00109 -0.01755 0.03033 -0.04093 0.07175 D4 D5 D6 D7 D8 1 0.00048 0.14036 0.06910 0.11433 0.02208 D9 D10 D11 D12 D13 1 0.06946 -0.02280 0.11200 0.01975 0.10624 D14 D15 D16 D17 D18 1 0.15448 0.11037 -0.18211 -0.00170 -0.11395 D19 D20 D21 D22 D23 1 0.06645 0.16986 0.11092 0.11096 -0.00203 D24 D25 D26 D27 D28 1 -0.06096 -0.06092 -0.04251 -0.06321 -0.04881 D29 D30 D31 D32 D33 1 0.00290 -0.01780 -0.00340 0.00624 -0.01446 D34 D35 D36 D37 D38 1 -0.00006 -0.12025 -0.02820 -0.07991 0.01214 D39 D40 D41 D42 D43 1 -0.08654 0.00551 -0.09315 0.24310 -0.25937 D44 D45 D46 D47 D48 1 0.07688 0.06773 0.28657 -0.02974 0.02634 D49 D50 D51 D52 D53 1 -0.23334 -0.17726 -0.10068 -0.11257 0.26008 D54 D55 D56 D57 D58 1 0.24818 0.08982 0.09914 -0.03683 -0.08027 RFO step: Lambda0=3.598681431D-05 Lambda=-1.26666781D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.02465998 RMS(Int)= 0.00033556 Iteration 2 RMS(Cart)= 0.00044245 RMS(Int)= 0.00014296 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62369 0.00269 0.00000 0.00520 0.00512 2.62882 R2 2.63633 0.00124 0.00000 -0.00100 -0.00102 2.63531 R3 2.07724 0.00039 0.00000 -0.00057 -0.00057 2.07666 R4 4.35178 0.01435 0.00000 0.15714 0.15721 4.50899 R5 2.66792 0.00022 0.00000 -0.00768 -0.00767 2.66025 R6 2.07681 0.00030 0.00000 0.00081 0.00081 2.07761 R7 4.38727 0.01287 0.00000 0.12579 0.12559 4.51285 R8 2.82970 -0.00090 0.00000 -0.00216 -0.00213 2.82757 R9 2.08830 -0.00018 0.00000 -0.00124 -0.00124 2.08706 R10 2.86549 0.00201 0.00000 0.00257 0.00261 2.86810 R11 2.14023 0.00076 0.00000 -0.00641 -0.00634 2.13389 R12 2.11796 0.00000 0.00000 0.00126 0.00126 2.11922 R13 2.80602 0.00105 0.00000 0.00208 0.00203 2.80806 R14 2.12617 0.00000 0.00000 -0.00178 -0.00178 2.12439 R15 2.12570 -0.00004 0.00000 0.00075 0.00075 2.12646 R16 2.08290 -0.00010 0.00000 -0.00128 -0.00128 2.08162 R17 4.08314 0.00789 0.00000 0.10184 0.10194 4.18508 R18 2.70135 -0.00253 0.00000 -0.01120 -0.01108 2.69027 R19 2.05377 0.00115 0.00000 0.00055 0.00060 2.05437 R20 2.78605 -0.00078 0.00000 0.00742 0.00750 2.79355 R21 2.06906 -0.00005 0.00000 -0.00115 -0.00111 2.06794 R22 2.81662 0.00015 0.00000 0.00076 0.00071 2.81733 R23 2.65466 0.00102 0.00000 0.00036 0.00023 2.65488 R24 2.68005 -0.00055 0.00000 -0.00229 -0.00230 2.67775 R25 2.30553 -0.00034 0.00000 0.00036 0.00036 2.30589 R26 2.30716 -0.00024 0.00000 -0.00035 -0.00035 2.30682 A1 2.06308 -0.00019 0.00000 -0.00269 -0.00286 2.06022 A2 2.10219 -0.00072 0.00000 0.00185 0.00192 2.10410 A3 1.87249 0.00164 0.00000 -0.00026 -0.00019 1.87230 A4 2.11033 0.00084 0.00000 -0.00010 -0.00002 2.11031 A5 1.20131 -0.00307 0.00000 -0.02249 -0.02273 1.17858 A6 1.53062 0.00125 0.00000 0.01455 0.01462 1.54524 A7 2.05959 0.00116 0.00000 0.00539 0.00511 2.06470 A8 2.11470 -0.00078 0.00000 -0.00369 -0.00355 2.11114 A9 2.09168 -0.00032 0.00000 -0.00121 -0.00107 2.09061 A10 2.12901 -0.00079 0.00000 -0.01151 -0.01165 2.11736 A11 2.06438 0.00026 0.00000 0.00294 0.00303 2.06741 A12 2.00415 0.00001 0.00000 0.00781 0.00787 2.01202 A13 1.98227 -0.00034 0.00000 -0.00021 -0.00037 1.98189 A14 1.90311 -0.00053 0.00000 0.00920 0.00919 1.91230 A15 1.91892 -0.00008 0.00000 -0.00692 -0.00690 1.91202 A16 1.85082 0.00194 0.00000 0.00324 0.00328 1.85410 A17 1.94084 -0.00037 0.00000 -0.00662 -0.00664 1.93420 A18 1.86250 -0.00058 0.00000 0.00236 0.00239 1.86489 A19 1.95645 0.00178 0.00000 0.00227 0.00202 1.95847 A20 1.89514 0.00020 0.00000 0.00645 0.00649 1.90163 A21 1.94385 -0.00126 0.00000 -0.00888 -0.00882 1.93503 A22 1.91881 -0.00054 0.00000 0.00479 0.00482 1.92363 A23 1.88560 -0.00065 0.00000 -0.00447 -0.00441 1.88118 A24 1.86169 0.00039 0.00000 -0.00019 -0.00020 1.86150 A25 2.10833 -0.00241 0.00000 -0.01761 -0.01782 2.09050 A26 2.09568 0.00110 0.00000 0.00715 0.00709 2.10277 A27 2.02844 0.00100 0.00000 0.00346 0.00347 2.03190 A28 2.17050 0.00227 0.00000 0.01270 0.01208 2.18258 A29 1.86435 0.00155 0.00000 -0.00122 -0.00147 1.86288 A30 2.19991 -0.00392 0.00000 -0.02479 -0.02484 2.17507 A31 2.15014 -0.00019 0.00000 0.01837 0.01850 2.16864 A32 1.86031 -0.00065 0.00000 0.00362 0.00366 1.86396 A33 2.12807 0.00084 0.00000 -0.01857 -0.01881 2.10926 A34 1.88734 -0.00046 0.00000 -0.00192 -0.00204 1.88531 A35 1.54057 -0.00174 0.00000 -0.04647 -0.04655 1.49402 A36 1.89401 0.00010 0.00000 0.00251 0.00239 1.89640 A37 2.35178 -0.00001 0.00000 -0.00124 -0.00120 2.35058 A38 2.03731 -0.00009 0.00000 -0.00115 -0.00112 2.03619 A39 1.90293 -0.00047 0.00000 0.00186 0.00194 1.90487 A40 2.36667 0.00022 0.00000 -0.00364 -0.00369 2.36298 A41 2.01358 0.00025 0.00000 0.00179 0.00174 2.01532 D1 0.16636 -0.00115 0.00000 -0.01635 -0.01640 0.14996 D2 3.10928 -0.00077 0.00000 -0.01364 -0.01372 3.09556 D3 -2.84438 -0.00065 0.00000 -0.00831 -0.00835 -2.85273 D4 0.09854 -0.00028 0.00000 -0.00559 -0.00567 0.09287 D5 -1.13905 0.00164 0.00000 0.01008 0.01024 -1.12881 D6 1.80387 0.00202 0.00000 0.01279 0.01293 1.81679 D7 0.47264 0.00135 0.00000 0.04122 0.04109 0.51373 D8 -3.01843 0.00051 0.00000 0.01862 0.01854 -2.99990 D9 -2.80044 0.00073 0.00000 0.03329 0.03316 -2.76728 D10 -0.00833 -0.00011 0.00000 0.01069 0.01061 0.00227 D11 2.19793 0.00186 0.00000 0.03089 0.03088 2.22881 D12 -1.29314 0.00102 0.00000 0.00829 0.00832 -1.28482 D13 0.78596 0.00354 0.00000 0.00178 0.00168 0.78764 D14 -1.20762 0.00472 0.00000 0.00837 0.00842 -1.19920 D15 2.90200 0.00344 0.00000 0.00864 0.00872 2.91071 D16 -0.51855 -0.00090 0.00000 -0.02286 -0.02286 -0.54142 D17 3.07837 0.00041 0.00000 -0.02311 -0.02315 3.05522 D18 2.81900 -0.00122 0.00000 -0.02523 -0.02521 2.79379 D19 0.13274 0.00010 0.00000 -0.02549 -0.02550 0.10725 D20 0.22082 0.00179 0.00000 0.03333 0.03326 0.25408 D21 2.28046 0.00366 0.00000 0.04350 0.04345 2.32391 D22 -1.96642 0.00260 0.00000 0.04774 0.04770 -1.91871 D23 2.92156 0.00059 0.00000 0.03261 0.03257 2.95413 D24 -1.30199 0.00246 0.00000 0.04278 0.04276 -1.25923 D25 0.73432 0.00140 0.00000 0.04703 0.04701 0.78133 D26 0.35933 -0.00045 0.00000 -0.00688 -0.00689 0.35244 D27 2.48262 0.00016 0.00000 0.00502 0.00500 2.48762 D28 -1.75568 0.00003 0.00000 0.00359 0.00359 -1.75209 D29 -1.73029 -0.00089 0.00000 -0.02029 -0.02027 -1.75056 D30 0.39300 -0.00028 0.00000 -0.00839 -0.00837 0.38462 D31 2.43788 -0.00041 0.00000 -0.00981 -0.00978 2.42810 D32 2.53481 -0.00112 0.00000 -0.02158 -0.02159 2.51322 D33 -1.62509 -0.00051 0.00000 -0.00968 -0.00970 -1.63478 D34 0.41980 -0.00064 0.00000 -0.01111 -0.01110 0.40869 D35 -0.73074 -0.00059 0.00000 -0.02733 -0.02727 -0.75801 D36 2.74748 0.00017 0.00000 -0.00648 -0.00653 2.74096 D37 -2.84040 -0.00166 0.00000 -0.04032 -0.04025 -2.88065 D38 0.63782 -0.00090 0.00000 -0.01947 -0.01951 0.61831 D39 1.41750 -0.00146 0.00000 -0.04016 -0.04012 1.37738 D40 -1.38747 -0.00070 0.00000 -0.01931 -0.01937 -1.40684 D41 -0.13595 0.00121 0.00000 0.03219 0.03246 -0.10349 D42 -2.73100 0.00095 0.00000 0.03339 0.03377 -2.69723 D43 2.69241 0.00013 0.00000 -0.01471 -0.01489 2.67752 D44 0.09736 -0.00014 0.00000 -0.01351 -0.01357 0.08379 D45 -1.18234 -0.00109 0.00000 -0.04030 -0.04069 -1.22302 D46 2.33267 -0.00108 0.00000 0.00951 0.00899 2.34166 D47 -0.00011 -0.00014 0.00000 -0.00162 -0.00159 -0.00170 D48 3.13960 -0.00065 0.00000 0.00772 0.00750 -3.13608 D49 2.82145 0.00021 0.00000 -0.04075 -0.04017 2.78128 D50 -0.32202 -0.00030 0.00000 -0.03141 -0.03108 -0.35310 D51 -0.16422 0.00043 0.00000 0.02415 0.02425 -0.13997 D52 2.99274 0.00026 0.00000 0.01431 0.01428 3.00702 D53 -2.76777 0.00056 0.00000 0.01124 0.01151 -2.75626 D54 0.38920 0.00039 0.00000 0.00141 0.00153 0.39073 D55 0.16474 -0.00049 0.00000 -0.02585 -0.02585 0.13889 D56 -2.98907 -0.00036 0.00000 -0.01804 -0.01793 -3.00699 D57 -0.10401 0.00041 0.00000 0.01730 0.01728 -0.08674 D58 3.03903 0.00080 0.00000 0.01007 0.01021 3.04925 Item Value Threshold Converged? Maximum Force 0.014354 0.000450 NO RMS Force 0.002258 0.000300 NO Maximum Displacement 0.093090 0.001800 NO RMS Displacement 0.024726 0.001200 NO Predicted change in Energy=-5.326604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283887 -0.648920 -0.472955 2 6 0 -1.226409 0.739505 -0.537449 3 6 0 0.010881 1.367922 -0.300929 4 6 0 1.020461 0.772292 0.629045 5 6 0 0.738018 -0.676105 0.983842 6 6 0 -0.162546 -1.330270 -0.000601 7 1 0 0.078904 2.462349 -0.432664 8 1 0 2.038423 0.784864 0.140472 9 1 0 1.712479 -1.232873 1.048752 10 1 0 -0.111873 -2.429229 -0.056508 11 1 0 -2.066277 1.322144 -0.942282 12 1 0 -2.134604 -1.193558 -0.905716 13 1 0 0.254145 -0.753667 1.996803 14 1 0 1.096037 1.401839 1.554027 15 6 0 0.807262 -0.756169 -1.919601 16 6 0 0.667626 0.651074 -2.083600 17 8 0 2.958680 0.203542 -1.788220 18 1 0 0.078622 -1.497270 -2.238497 19 1 0 -0.149231 1.129120 -2.632897 20 6 0 2.045302 1.220087 -2.113999 21 8 0 2.513092 2.323092 -2.345293 22 6 0 2.249531 -1.022040 -1.733881 23 8 0 2.934197 -2.017364 -1.558639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391110 0.000000 3 C 2.402846 1.407742 0.000000 4 C 2.923058 2.531838 1.496288 0.000000 5 C 2.492207 2.859589 2.521391 1.517732 0.000000 6 C 1.394547 2.388300 2.720389 2.493337 1.485960 7 H 3.396883 2.164027 1.104424 2.206818 3.505826 8 H 3.670119 3.334781 2.155393 1.129207 2.129967 9 H 3.410982 3.878578 3.388393 2.162344 1.124178 10 H 2.171760 3.393282 3.806988 3.464376 2.208639 11 H 2.171980 1.099426 2.174400 3.507044 3.945507 12 H 1.098923 2.167296 3.395594 4.021752 3.477089 13 H 2.911395 3.293028 3.136859 2.187819 1.125272 14 H 3.738757 3.194794 2.149319 1.121442 2.184294 15 C 2.545032 2.878055 2.786769 2.979470 2.905372 16 C 2.844743 2.446584 2.030542 2.738179 3.342986 17 O 4.522829 4.400755 3.501047 3.150133 3.659159 18 H 2.386056 3.098359 3.459492 3.776344 3.390072 19 H 3.018977 2.388099 2.349625 3.483643 4.138460 20 C 4.155684 3.663409 2.729093 2.962282 3.860202 21 O 5.172577 4.445213 3.369397 3.671460 4.819670 22 C 3.770171 4.076352 3.574468 3.211489 3.128955 23 O 4.565477 5.094487 4.646264 4.028713 3.617511 6 7 8 9 10 6 C 0.000000 7 H 3.824779 0.000000 8 H 3.055808 2.642377 0.000000 9 H 2.150895 4.303234 2.236621 0.000000 10 H 1.101545 4.909727 3.872075 2.445634 0.000000 11 H 3.397978 2.482253 4.278971 4.977080 4.321700 12 H 2.174151 4.299890 4.735274 4.315268 2.517831 13 H 2.120313 4.034324 2.999448 1.804211 2.675363 14 H 3.386048 2.471069 1.807453 2.752636 4.327811 15 C 2.225462 3.619440 2.852094 3.139711 2.667406 16 C 2.992289 2.520496 2.616004 3.801657 3.768949 17 O 3.910270 3.902928 2.214647 3.415365 4.399841 18 H 2.257040 4.351967 3.835160 3.680408 2.380317 19 H 3.602466 2.582745 3.549073 4.753895 4.393292 20 C 3.980624 2.869988 2.296107 4.016314 4.712131 21 O 5.099380 3.098841 2.961500 4.980503 5.891819 22 C 2.986199 4.306478 2.612024 2.841817 3.220246 23 O 3.534034 5.430318 3.397333 2.984378 3.421194 11 12 13 14 15 11 H 0.000000 12 H 2.516896 0.000000 13 H 4.281538 3.784738 0.000000 14 H 4.029657 4.819072 2.356063 0.000000 15 C 3.678554 3.142268 3.955271 4.099570 0.000000 16 C 3.037625 3.555640 4.335198 3.738918 1.423631 17 O 5.216998 5.354647 4.749437 4.009484 2.359429 18 H 3.772248 2.601329 4.303664 4.880902 1.087126 19 H 2.563299 3.509942 5.014152 4.376688 2.231140 20 C 4.276496 4.975666 4.899249 3.793225 2.340111 21 O 4.892950 6.003357 5.781270 4.249876 3.545831 22 C 4.974739 4.464966 4.239291 4.244535 1.478283 23 O 6.044580 5.176650 4.628258 4.975788 2.498952 16 17 18 19 20 16 C 0.000000 17 O 2.352968 0.000000 18 H 2.233002 3.374944 0.000000 19 H 1.094309 3.351013 2.665594 0.000000 20 C 1.490869 1.404903 3.356689 2.256880 0.000000 21 O 2.503972 2.236374 4.531360 2.931937 1.220224 22 C 2.328956 1.417003 2.278888 3.345113 2.283272 23 O 3.540266 2.232875 2.981110 4.534526 3.402888 21 22 23 21 O 0.000000 22 C 3.410748 0.000000 23 O 4.431220 1.220716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.319394 0.120932 -0.870798 2 6 0 2.009446 -1.197190 -0.551935 3 6 0 1.004166 -1.433696 0.404732 4 6 0 0.757783 -0.475368 1.527131 5 6 0 1.418867 0.876072 1.326908 6 6 0 1.750853 1.133360 -0.098457 7 1 0 0.697953 -2.476811 0.599397 8 1 0 -0.349831 -0.274750 1.616861 9 1 0 0.735208 1.678462 1.717494 10 1 0 1.859403 2.189072 -0.393570 11 1 0 2.396257 -2.030977 -1.155189 12 1 0 2.885396 0.356847 -1.782729 13 1 0 2.372325 0.947759 1.920219 14 1 0 1.083603 -0.939046 2.494848 15 6 0 -0.169682 0.604081 -1.090471 16 6 0 -0.371880 -0.797717 -0.946243 17 8 0 -2.044703 0.284415 0.305600 18 1 0 0.387705 1.074851 -1.896410 19 1 0 -0.063850 -1.543716 -1.685239 20 6 0 -1.625999 -0.973419 -0.159474 21 8 0 -2.318690 -1.929555 0.148630 22 6 0 -1.225486 1.270138 -0.298659 23 8 0 -1.537725 2.427032 -0.065742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322366 0.8716236 0.6727645 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.4056648477 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.906434 Diff= 0.857D+01 RMSDP= 0.188D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= -0.072032 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -0.967352 Diff=-0.895D+00 RMSDP= 0.241D-02. It= 4 PL= 0.428D-02 DiagD=F ESCF= -1.104989 Diff=-0.138D+00 RMSDP= 0.322D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.066969 Diff= 0.380D-01 RMSDP= 0.143D-03. It= 6 PL= 0.736D-03 DiagD=F ESCF= -1.067437 Diff=-0.468D-03 RMSDP= 0.160D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= -1.067794 Diff=-0.357D-03 RMSDP= 0.309D-04. It= 8 PL= 0.128D-03 DiagD=F ESCF= -1.067649 Diff= 0.145D-03 RMSDP= 0.230D-04. It= 9 PL= 0.849D-04 DiagD=F ESCF= -1.067658 Diff=-0.837D-05 RMSDP= 0.457D-04. It= 10 PL= 0.195D-04 DiagD=F ESCF= -1.067679 Diff=-0.213D-04 RMSDP= 0.653D-05. It= 11 PL= 0.187D-04 DiagD=F ESCF= -1.067668 Diff= 0.109D-04 RMSDP= 0.495D-05. 3-point extrapolation. It= 12 PL= 0.131D-04 DiagD=F ESCF= -1.067669 Diff=-0.383D-06 RMSDP= 0.127D-04. It= 13 PL= 0.496D-04 DiagD=F ESCF= -1.067669 Diff=-0.174D-06 RMSDP= 0.569D-05. It= 14 PL= 0.137D-04 DiagD=F ESCF= -1.067668 Diff= 0.349D-06 RMSDP= 0.434D-05. It= 15 PL= 0.106D-04 DiagD=F ESCF= -1.067669 Diff=-0.296D-06 RMSDP= 0.139D-04. It= 16 PL= 0.214D-05 DiagD=F ESCF= -1.067670 Diff=-0.172D-05 RMSDP= 0.123D-06. It= 17 PL= 0.101D-05 DiagD=F ESCF= -1.067669 Diff= 0.131D-05 RMSDP= 0.849D-07. It= 18 PL= 0.505D-06 DiagD=F ESCF= -1.067669 Diff=-0.182D-09 RMSDP= 0.773D-07. Energy= -0.039236883845 NIter= 19. Dipole moment= 2.218410 -0.365871 -0.551934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007656739 0.002982915 0.009171910 2 6 -0.005305591 0.000941617 0.008204127 3 6 -0.000538824 -0.002099410 -0.000185019 4 6 0.000318395 -0.000426583 -0.000707123 5 6 0.000312256 -0.001283144 -0.000170746 6 6 0.002041621 0.000677318 -0.002457713 7 1 0.001991333 -0.000503210 -0.001555906 8 1 -0.000583371 0.005733814 0.005330552 9 1 -0.000307501 -0.000729847 -0.000130255 10 1 0.000746015 0.000098448 -0.001105828 11 1 -0.000608477 -0.000168948 0.000581115 12 1 -0.000934230 -0.000343355 0.001293857 13 1 -0.000235213 0.000996398 -0.000060827 14 1 -0.001891899 -0.000719048 0.000656445 15 6 0.000771896 0.003125516 0.005470926 16 6 0.001700049 0.000177626 -0.001431174 17 8 0.002712520 -0.003117084 -0.005818906 18 1 0.005905286 -0.004600399 -0.011466014 19 1 0.003108734 0.000579608 -0.006990430 20 6 -0.000429399 0.000321181 -0.000094395 21 8 -0.000186805 -0.000250594 0.000782163 22 6 -0.000643664 -0.001679952 -0.000308454 23 8 -0.000286391 0.000287132 0.000991696 ------------------------------------------------------------------- Cartesian Forces: Max 0.011466014 RMS 0.003170718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009812946 RMS 0.001858456 Search for a saddle point. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.06658 0.00214 0.00429 0.01088 0.01433 Eigenvalues --- 0.01489 0.01940 0.02315 0.02491 0.02811 Eigenvalues --- 0.02923 0.03217 0.03923 0.04173 0.04283 Eigenvalues --- 0.04764 0.05284 0.06512 0.07074 0.08054 Eigenvalues --- 0.08395 0.08909 0.09002 0.09702 0.10398 Eigenvalues --- 0.10745 0.11132 0.11776 0.12383 0.13533 Eigenvalues --- 0.15115 0.17156 0.19669 0.19777 0.21441 Eigenvalues --- 0.23636 0.27950 0.29737 0.30937 0.31648 Eigenvalues --- 0.32499 0.32718 0.33149 0.35273 0.35805 Eigenvalues --- 0.36064 0.37191 0.37400 0.38269 0.39486 Eigenvalues --- 0.40948 0.42668 0.43928 0.49268 0.54781 Eigenvalues --- 0.64897 0.67732 0.73134 0.82102 0.97325 Eigenvalues --- 1.19194 1.20501 3.082641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15104 0.09361 0.00947 -0.00144 0.14179 R6 R7 R8 R9 R10 1 0.00097 -0.20527 0.04647 0.01794 -0.02719 R11 R12 R13 R14 R15 1 0.02931 -0.00492 0.01694 0.00367 -0.00039 R16 R17 R18 R19 R20 1 0.00916 -0.10446 0.20669 0.01296 -0.03755 R21 R22 R23 R24 R25 1 0.01284 0.01265 -0.01563 -0.00207 0.00045 R26 A1 A2 A3 A4 1 0.00733 -0.01888 -0.01402 0.03620 0.02750 A5 A6 A7 A8 A9 1 -0.10801 0.04143 -0.09838 0.05046 0.03488 A10 A11 A12 A13 A14 1 0.05596 -0.05144 -0.06975 -0.04608 -0.00242 A15 A16 A17 A18 A19 1 0.03241 -0.02200 0.05145 -0.01421 -0.06758 A20 A21 A22 A23 A24 1 -0.00817 0.05487 0.02350 0.01085 -0.00993 A25 A26 A27 A28 A29 1 0.05214 -0.04579 -0.03393 -0.09297 -0.02092 A30 A31 A32 A33 A34 1 0.04847 -0.11354 -0.04746 -0.03014 0.02630 A35 A36 A37 A38 A39 1 -0.04720 0.00949 -0.01059 0.00114 0.01707 A40 A41 D1 D2 D3 1 0.00072 -0.01809 0.03099 -0.04098 0.07238 D4 D5 D6 D7 D8 1 0.00040 0.14101 0.06903 0.11447 0.02243 D9 D10 D11 D12 D13 1 0.06945 -0.02259 0.11208 0.02005 0.10489 D14 D15 D16 D17 D18 1 0.15392 0.11036 -0.18217 -0.00155 -0.11311 D19 D20 D21 D22 D23 1 0.06752 0.17051 0.11138 0.11157 -0.00159 D24 D25 D26 D27 D28 1 -0.06071 -0.06053 -0.04261 -0.06347 -0.04864 D29 D30 D31 D32 D33 1 0.00270 -0.01816 -0.00333 0.00584 -0.01502 D34 D35 D36 D37 D38 1 -0.00019 -0.11923 -0.02739 -0.07917 0.01268 D39 D40 D41 D42 D43 1 -0.08608 0.00577 -0.09619 0.24465 -0.26250 D44 D45 D46 D47 D48 1 0.07834 0.07052 0.28703 -0.03085 0.02574 D49 D50 D51 D52 D53 1 -0.23316 -0.17658 -0.10215 -0.11196 0.25602 D54 D55 D56 D57 D58 1 0.24620 0.08905 0.09682 -0.03596 -0.07993 RFO step: Lambda0=7.955573828D-06 Lambda=-8.81928276D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.02559746 RMS(Int)= 0.00034118 Iteration 2 RMS(Cart)= 0.00045804 RMS(Int)= 0.00014933 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62882 0.00101 0.00000 -0.00164 -0.00174 2.62708 R2 2.63531 0.00086 0.00000 0.00147 0.00143 2.63674 R3 2.07666 0.00038 0.00000 0.00017 0.00017 2.07684 R4 4.50899 0.00981 0.00000 0.14562 0.14576 4.65475 R5 2.66025 -0.00033 0.00000 -0.00732 -0.00729 2.65295 R6 2.07761 0.00016 0.00000 -0.00017 -0.00017 2.07745 R7 4.51285 0.00942 0.00000 0.11678 0.11651 4.62937 R8 2.82757 -0.00112 0.00000 -0.00176 -0.00174 2.82584 R9 2.08706 -0.00019 0.00000 -0.00028 -0.00028 2.08678 R10 2.86810 0.00180 0.00000 0.00110 0.00111 2.86921 R11 2.13389 0.00123 0.00000 -0.00402 -0.00395 2.12994 R12 2.11922 0.00001 0.00000 0.00128 0.00128 2.12050 R13 2.80806 0.00103 0.00000 0.00172 0.00170 2.80976 R14 2.12439 0.00009 0.00000 -0.00169 -0.00169 2.12270 R15 2.12646 -0.00002 0.00000 0.00073 0.00073 2.12718 R16 2.08162 -0.00001 0.00000 -0.00018 -0.00018 2.08144 R17 4.18508 0.00534 0.00000 0.10287 0.10296 4.28804 R18 2.69027 -0.00167 0.00000 -0.00820 -0.00807 2.68221 R19 2.05437 0.00133 0.00000 0.00779 0.00784 2.06221 R20 2.79355 -0.00101 0.00000 0.00776 0.00781 2.80136 R21 2.06794 -0.00021 0.00000 0.00225 0.00230 2.07025 R22 2.81733 0.00007 0.00000 -0.00306 -0.00309 2.81425 R23 2.65488 0.00116 0.00000 0.00255 0.00244 2.65732 R24 2.67775 -0.00096 0.00000 -0.00380 -0.00382 2.67393 R25 2.30589 -0.00045 0.00000 0.00011 0.00011 2.30600 R26 2.30682 -0.00025 0.00000 -0.00011 -0.00011 2.30670 A1 2.06022 0.00001 0.00000 -0.00324 -0.00339 2.05683 A2 2.10410 -0.00128 0.00000 0.00120 0.00123 2.10534 A3 1.87230 0.00233 0.00000 0.00451 0.00457 1.87687 A4 2.11031 0.00117 0.00000 0.00115 0.00124 2.11155 A5 1.17858 -0.00397 0.00000 -0.02815 -0.02836 1.15021 A6 1.54524 0.00145 0.00000 0.01638 0.01643 1.56168 A7 2.06470 0.00060 0.00000 -0.00282 -0.00313 2.06156 A8 2.11114 -0.00066 0.00000 -0.00403 -0.00390 2.10725 A9 2.09061 0.00012 0.00000 0.00470 0.00480 2.09541 A10 2.11736 0.00046 0.00000 -0.00357 -0.00371 2.11364 A11 2.06741 0.00019 0.00000 0.00520 0.00526 2.07267 A12 2.01202 -0.00073 0.00000 0.00069 0.00076 2.01278 A13 1.98189 -0.00079 0.00000 -0.00330 -0.00352 1.97838 A14 1.91230 -0.00101 0.00000 0.00942 0.00948 1.92178 A15 1.91202 0.00018 0.00000 -0.00734 -0.00735 1.90467 A16 1.85410 0.00261 0.00000 0.00490 0.00494 1.85905 A17 1.93420 -0.00022 0.00000 -0.00474 -0.00475 1.92945 A18 1.86489 -0.00073 0.00000 0.00209 0.00211 1.86700 A19 1.95847 0.00119 0.00000 -0.00351 -0.00374 1.95472 A20 1.90163 0.00032 0.00000 0.00793 0.00803 1.90966 A21 1.93503 -0.00107 0.00000 -0.00716 -0.00718 1.92786 A22 1.92363 -0.00040 0.00000 0.00639 0.00641 1.93004 A23 1.88118 -0.00047 0.00000 -0.00289 -0.00284 1.87834 A24 1.86150 0.00036 0.00000 -0.00070 -0.00070 1.86079 A25 2.09050 -0.00149 0.00000 -0.01141 -0.01161 2.07889 A26 2.10277 0.00073 0.00000 0.00382 0.00381 2.10658 A27 2.03190 0.00065 0.00000 0.00059 0.00058 2.03248 A28 2.18258 0.00289 0.00000 0.02284 0.02237 2.20494 A29 1.86288 0.00162 0.00000 -0.00107 -0.00124 1.86164 A30 2.17507 -0.00449 0.00000 -0.03284 -0.03268 2.14239 A31 2.16864 -0.00043 0.00000 0.00704 0.00712 2.17576 A32 1.86396 -0.00096 0.00000 0.00357 0.00354 1.86750 A33 2.10926 0.00154 0.00000 -0.00264 -0.00291 2.10635 A34 1.88531 -0.00023 0.00000 -0.00032 -0.00045 1.88486 A35 1.49402 -0.00060 0.00000 -0.03917 -0.03903 1.45499 A36 1.89640 0.00011 0.00000 0.00163 0.00155 1.89795 A37 2.35058 0.00000 0.00000 0.00053 0.00057 2.35114 A38 2.03619 -0.00010 0.00000 -0.00214 -0.00210 2.03409 A39 1.90487 -0.00046 0.00000 0.00029 0.00031 1.90518 A40 2.36298 0.00018 0.00000 -0.00319 -0.00321 2.35977 A41 2.01532 0.00028 0.00000 0.00284 0.00282 2.01814 D1 0.14996 -0.00140 0.00000 -0.01357 -0.01358 0.13638 D2 3.09556 -0.00099 0.00000 -0.02545 -0.02547 3.07009 D3 -2.85273 -0.00070 0.00000 -0.00644 -0.00647 -2.85920 D4 0.09287 -0.00029 0.00000 -0.01832 -0.01836 0.07452 D5 -1.12881 0.00207 0.00000 0.01710 0.01730 -1.11150 D6 1.81679 0.00247 0.00000 0.00523 0.00541 1.82221 D7 0.51373 0.00070 0.00000 0.04063 0.04052 0.55425 D8 -2.99990 0.00050 0.00000 0.01913 0.01906 -2.98084 D9 -2.76728 -0.00021 0.00000 0.03347 0.03338 -2.73391 D10 0.00227 -0.00041 0.00000 0.01197 0.01192 0.01419 D11 2.22881 0.00155 0.00000 0.03361 0.03370 2.26250 D12 -1.28482 0.00136 0.00000 0.01211 0.01224 -1.27259 D13 0.78764 0.00431 0.00000 -0.00207 -0.00225 0.78540 D14 -1.19920 0.00565 0.00000 0.00732 0.00738 -1.19182 D15 2.91071 0.00383 0.00000 0.00565 0.00575 2.91647 D16 -0.54142 0.00004 0.00000 -0.02836 -0.02835 -0.56976 D17 3.05522 0.00041 0.00000 -0.03437 -0.03439 3.02083 D18 2.79379 -0.00027 0.00000 -0.01564 -0.01554 2.77825 D19 0.10725 0.00010 0.00000 -0.02164 -0.02159 0.08566 D20 0.25408 0.00092 0.00000 0.03843 0.03840 0.29249 D21 2.32391 0.00302 0.00000 0.04901 0.04898 2.37289 D22 -1.91871 0.00165 0.00000 0.05274 0.05272 -1.86600 D23 2.95413 0.00077 0.00000 0.04541 0.04541 2.99954 D24 -1.25923 0.00287 0.00000 0.05599 0.05598 -1.20325 D25 0.78133 0.00150 0.00000 0.05972 0.05972 0.84106 D26 0.35244 -0.00058 0.00000 -0.01007 -0.01002 0.34242 D27 2.48762 -0.00007 0.00000 0.00126 0.00128 2.48890 D28 -1.75209 -0.00005 0.00000 0.00104 0.00107 -1.75102 D29 -1.75056 -0.00062 0.00000 -0.02313 -0.02307 -1.77363 D30 0.38462 -0.00010 0.00000 -0.01180 -0.01177 0.37285 D31 2.42810 -0.00009 0.00000 -0.01202 -0.01199 2.41611 D32 2.51322 -0.00111 0.00000 -0.02595 -0.02593 2.48729 D33 -1.63478 -0.00059 0.00000 -0.01463 -0.01463 -1.64941 D34 0.40869 -0.00058 0.00000 -0.01485 -0.01485 0.39385 D35 -0.75801 0.00020 0.00000 -0.02699 -0.02687 -0.78488 D36 2.74096 0.00035 0.00000 -0.00714 -0.00712 2.73384 D37 -2.88065 -0.00075 0.00000 -0.03923 -0.03913 -2.91978 D38 0.61831 -0.00060 0.00000 -0.01938 -0.01938 0.59893 D39 1.37738 -0.00070 0.00000 -0.04019 -0.04011 1.33727 D40 -1.40684 -0.00055 0.00000 -0.02034 -0.02037 -1.42720 D41 -0.10349 0.00182 0.00000 0.04188 0.04209 -0.06140 D42 -2.69723 0.00106 0.00000 0.02903 0.02943 -2.66780 D43 2.67752 0.00082 0.00000 0.00313 0.00286 2.68039 D44 0.08379 0.00006 0.00000 -0.00972 -0.00980 0.07398 D45 -1.22302 -0.00022 0.00000 -0.03533 -0.03594 -1.25897 D46 2.34166 -0.00063 0.00000 0.00088 0.00033 2.34199 D47 -0.00170 -0.00040 0.00000 -0.00641 -0.00638 -0.00808 D48 -3.13608 -0.00091 0.00000 0.00273 0.00250 -3.13358 D49 2.78128 0.00053 0.00000 -0.03042 -0.02982 2.75146 D50 -0.35310 0.00001 0.00000 -0.02128 -0.02094 -0.37404 D51 -0.13997 0.00037 0.00000 0.02290 0.02298 -0.11699 D52 3.00702 0.00038 0.00000 0.01886 0.01881 3.02583 D53 -2.75626 0.00035 0.00000 0.00700 0.00724 -2.74902 D54 0.39073 0.00036 0.00000 0.00296 0.00306 0.39379 D55 0.13889 -0.00054 0.00000 -0.02720 -0.02724 0.11166 D56 -3.00699 -0.00055 0.00000 -0.02398 -0.02391 -3.03090 D57 -0.08674 0.00060 0.00000 0.02119 0.02117 -0.06557 D58 3.04925 0.00101 0.00000 0.01406 0.01420 3.06345 Item Value Threshold Converged? Maximum Force 0.009813 0.000450 NO RMS Force 0.001858 0.000300 NO Maximum Displacement 0.093775 0.001800 NO RMS Displacement 0.025622 0.001200 NO Predicted change in Energy=-3.803560D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293649 -0.643347 -0.447088 2 6 0 -1.241788 0.744568 -0.507349 3 6 0 -0.002609 1.370113 -0.297550 4 6 0 1.010203 0.784942 0.634070 5 6 0 0.745032 -0.670897 0.973942 6 6 0 -0.151132 -1.320300 -0.018993 7 1 0 0.075929 2.460066 -0.456474 8 1 0 2.034891 0.823230 0.166162 9 1 0 1.721448 -1.221737 1.044296 10 1 0 -0.085661 -2.417141 -0.095439 11 1 0 -2.090447 1.321970 -0.900958 12 1 0 -2.155056 -1.189724 -0.856092 13 1 0 0.253919 -0.756150 1.983220 14 1 0 1.053073 1.405887 1.567743 15 6 0 0.806971 -0.759707 -1.933972 16 6 0 0.680105 0.643947 -2.102040 17 8 0 2.968440 0.181922 -1.800098 18 1 0 0.102203 -1.518434 -2.278238 19 1 0 -0.128685 1.134732 -2.654458 20 6 0 2.058521 1.207587 -2.112248 21 8 0 2.532849 2.312093 -2.322413 22 6 0 2.250270 -1.035693 -1.738325 23 8 0 2.924005 -2.037562 -1.558488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390191 0.000000 3 C 2.396491 1.403882 0.000000 4 C 2.918329 2.525060 1.495368 0.000000 5 C 2.485217 2.853983 2.518210 1.518320 0.000000 6 C 1.395304 2.385729 2.708870 2.491432 1.486860 7 H 3.392198 2.163769 1.104275 2.206398 3.506668 8 H 3.688645 3.346106 2.159980 1.127116 2.132758 9 H 3.413147 3.880042 3.389780 2.168160 1.123282 10 H 2.174680 3.391563 3.793552 3.462143 2.209750 11 H 2.168723 1.099338 2.173819 3.501248 3.940395 12 H 1.099015 2.167295 3.390835 4.017306 3.468244 13 H 2.883415 3.269897 3.128691 2.183377 1.125656 14 H 3.710257 3.163816 2.143609 1.122121 2.181862 15 C 2.576232 2.914706 2.805250 3.003678 2.909929 16 C 2.879531 2.499367 2.061456 2.759555 3.345848 17 O 4.547208 4.440021 3.535049 3.181744 3.655973 18 H 2.463187 3.172308 3.503971 3.822505 3.421728 19 H 3.064505 2.449756 2.371986 3.497690 4.145958 20 C 4.175615 3.698936 2.750963 2.969825 3.844285 21 O 5.185900 4.472077 3.378749 3.659431 4.791709 22 C 3.792175 4.108418 3.597110 3.237397 3.123333 23 O 4.579044 5.118493 4.665541 4.054193 3.609556 6 7 8 9 10 6 C 0.000000 7 H 3.812364 0.000000 8 H 3.067197 2.627630 0.000000 9 H 2.155657 4.302989 2.247499 0.000000 10 H 1.101449 4.893220 3.881389 2.448190 0.000000 11 H 3.394171 2.487170 4.290210 4.978454 4.318446 12 H 2.175660 4.296272 4.759479 4.317382 2.523399 13 H 2.119242 4.040771 2.994662 1.803328 2.682355 14 H 3.376379 2.482651 1.807730 2.761363 4.321855 15 C 2.213453 3.617232 2.902420 3.149575 2.631365 16 C 2.981327 2.524125 2.648080 3.803236 3.739399 17 O 3.893679 3.919424 2.269133 3.408199 4.357582 18 H 2.282022 4.375840 3.897918 3.707994 2.368033 19 H 3.601857 2.574784 3.568473 4.759909 4.377926 20 C 3.956577 2.870708 2.310723 3.997375 4.669442 21 O 5.069890 3.088702 2.942394 4.947834 5.846509 22 C 2.967126 4.311756 2.670028 2.838529 3.172389 23 O 3.512973 5.436417 3.456742 2.980973 3.367891 11 12 13 14 15 11 H 0.000000 12 H 2.512925 0.000000 13 H 4.258300 3.748712 0.000000 14 H 3.997905 4.785840 2.342151 0.000000 15 C 3.714234 3.181249 3.956042 4.124606 0.000000 16 C 3.094879 3.599010 4.339500 3.766559 1.419362 17 O 5.263126 5.387278 4.749957 4.063136 2.361469 18 H 3.843502 2.688079 4.331757 4.924163 1.091276 19 H 2.637864 3.569789 5.022935 4.392842 2.232366 20 C 4.323684 5.007920 4.887301 3.820024 2.338462 21 O 4.937180 6.032352 5.757266 4.259608 3.544785 22 C 5.010148 4.495438 4.232429 4.280733 1.482416 23 O 6.071534 5.197023 4.616825 5.013087 2.501146 16 17 18 19 20 16 C 0.000000 17 O 2.353956 0.000000 18 H 2.245197 3.366771 0.000000 19 H 1.095527 3.351114 2.689637 0.000000 20 C 1.489236 1.406193 3.359453 2.254589 0.000000 21 O 2.502786 2.236109 4.536842 2.929198 1.220283 22 C 2.327853 1.414981 2.266879 3.348056 2.282300 23 O 3.538506 2.233038 2.958057 4.536907 3.403924 21 22 23 21 O 0.000000 22 C 3.410086 0.000000 23 O 4.433518 1.220656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.335456 0.176107 -0.855322 2 6 0 2.062439 -1.153268 -0.553903 3 6 0 1.049271 -1.425603 0.378947 4 6 0 0.780734 -0.497933 1.520631 5 6 0 1.390027 0.880002 1.332599 6 6 0 1.704429 1.160056 -0.093400 7 1 0 0.744057 -2.474456 0.540733 8 1 0 -0.329181 -0.343671 1.641805 9 1 0 0.689989 1.656926 1.742597 10 1 0 1.765404 2.220947 -0.383195 11 1 0 2.480417 -1.965389 -1.165702 12 1 0 2.915996 0.439393 -1.750581 13 1 0 2.348078 0.969607 1.916732 14 1 0 1.151904 -0.966473 2.470293 15 6 0 -0.192124 0.612993 -1.094990 16 6 0 -0.375255 -0.788782 -0.968192 17 8 0 -2.061219 0.252366 0.302496 18 1 0 0.322139 1.126875 -1.908835 19 1 0 -0.062521 -1.527961 -1.713839 20 6 0 -1.612687 -0.995405 -0.165762 21 8 0 -2.277865 -1.968082 0.151300 22 6 0 -1.254930 1.255496 -0.285552 23 8 0 -1.579722 2.405993 -0.038838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314278 0.8672591 0.6697583 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7668673223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.799528 Diff= 0.846D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.175052 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.159D-01 DiagD=F ESCF= -1.070817 Diff=-0.896D+00 RMSDP= 0.241D-02. It= 4 PL= 0.400D-02 DiagD=F ESCF= -1.208593 Diff=-0.138D+00 RMSDP= 0.316D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -1.170410 Diff= 0.382D-01 RMSDP= 0.134D-03. It= 6 PL= 0.711D-03 DiagD=F ESCF= -1.170841 Diff=-0.431D-03 RMSDP= 0.142D-03. It= 7 PL= 0.155D-03 DiagD=F ESCF= -1.171134 Diff=-0.293D-03 RMSDP= 0.225D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= -1.171006 Diff= 0.128D-03 RMSDP= 0.164D-04. It= 9 PL= 0.864D-04 DiagD=F ESCF= -1.171011 Diff=-0.428D-05 RMSDP= 0.329D-04. It= 10 PL= 0.171D-04 DiagD=F ESCF= -1.171022 Diff=-0.110D-04 RMSDP= 0.434D-05. It= 11 PL= 0.151D-04 DiagD=F ESCF= -1.171016 Diff= 0.586D-05 RMSDP= 0.326D-05. 3-point extrapolation. It= 12 PL= 0.107D-04 DiagD=F ESCF= -1.171016 Diff=-0.167D-06 RMSDP= 0.794D-05. It= 13 PL= 0.396D-04 DiagD=F ESCF= -1.171016 Diff=-0.851D-07 RMSDP= 0.380D-05. It= 14 PL= 0.116D-04 DiagD=F ESCF= -1.171016 Diff= 0.168D-06 RMSDP= 0.289D-05. It= 15 PL= 0.880D-05 DiagD=F ESCF= -1.171016 Diff=-0.131D-06 RMSDP= 0.851D-05. It= 16 PL= 0.120D-05 DiagD=F ESCF= -1.171017 Diff=-0.658D-06 RMSDP= 0.203D-06. It= 17 PL= 0.888D-06 DiagD=F ESCF= -1.171016 Diff= 0.477D-06 RMSDP= 0.151D-06. It= 18 PL= 0.487D-06 DiagD=F ESCF= -1.171016 Diff=-0.411D-09 RMSDP= 0.228D-06. It= 19 PL= 0.176D-06 DiagD=F ESCF= -1.171016 Diff=-0.538D-09 RMSDP= 0.567D-07. Energy= -0.043034897715 NIter= 20. Dipole moment= 2.183292 -0.313739 -0.595083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005297920 -0.000285476 0.006277207 2 6 -0.003432226 0.001780820 0.003198697 3 6 0.001043698 0.000987523 0.000731219 4 6 0.000246601 -0.000756808 -0.000327137 5 6 0.000107445 -0.000974212 -0.000410163 6 6 0.001563397 -0.000715530 -0.001817367 7 1 0.001633471 -0.000430859 -0.001074832 8 1 -0.000159024 0.005550777 0.003523684 9 1 -0.000103170 -0.000506160 -0.000689537 10 1 0.000290168 0.000094165 -0.000663398 11 1 -0.000607659 0.000235152 0.000782580 12 1 -0.000634092 -0.000325765 0.001055293 13 1 -0.000094006 0.000603880 -0.000042322 14 1 -0.001350128 -0.000627800 0.000478138 15 6 0.000388894 -0.000797610 0.005486227 16 6 -0.002228804 0.000108469 -0.001070528 17 8 0.001897549 -0.002280645 -0.004111740 18 1 0.004932079 -0.000739845 -0.008379996 19 1 0.002992365 -0.000098426 -0.004327800 20 6 0.000216820 0.000266083 0.000091605 21 8 -0.000201042 -0.000336308 0.000733089 22 6 -0.000794194 -0.001184416 -0.000479759 23 8 -0.000410220 0.000432992 0.001036841 ------------------------------------------------------------------- Cartesian Forces: Max 0.008379996 RMS 0.002244165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006111009 RMS 0.001565156 Search for a saddle point. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.06662 -0.00101 0.00316 0.01131 0.01433 Eigenvalues --- 0.01647 0.02020 0.02355 0.02573 0.02698 Eigenvalues --- 0.02923 0.03104 0.03927 0.04167 0.04258 Eigenvalues --- 0.04763 0.05249 0.06520 0.07065 0.08085 Eigenvalues --- 0.08395 0.08896 0.08986 0.09699 0.10385 Eigenvalues --- 0.10669 0.11084 0.11765 0.12372 0.13477 Eigenvalues --- 0.15066 0.17153 0.19635 0.19753 0.21295 Eigenvalues --- 0.23548 0.27942 0.29636 0.30953 0.31645 Eigenvalues --- 0.32495 0.32707 0.33151 0.35240 0.35801 Eigenvalues --- 0.36056 0.37178 0.37382 0.38196 0.39460 Eigenvalues --- 0.40922 0.42653 0.43926 0.49229 0.54735 Eigenvalues --- 0.64648 0.67439 0.73112 0.81946 0.97109 Eigenvalues --- 1.19196 1.20502 3.065321000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15034 0.09368 0.00944 -0.00160 0.14179 R6 R7 R8 R9 R10 1 0.00106 -0.20528 0.04639 0.01785 -0.02719 R11 R12 R13 R14 R15 1 0.02925 -0.00491 0.01729 0.00368 -0.00038 R16 R17 R18 R19 R20 1 0.00910 -0.10461 0.20650 0.01232 -0.03740 R21 R22 R23 R24 R25 1 0.01242 0.01252 -0.01591 -0.00184 0.00044 R26 A1 A2 A3 A4 1 0.00732 -0.01969 -0.01394 0.03456 0.02795 A5 A6 A7 A8 A9 1 -0.10686 0.04168 -0.09969 0.05088 0.03502 A10 A11 A12 A13 A14 1 0.05430 -0.05046 -0.06841 -0.04762 -0.00137 A15 A16 A17 A18 A19 1 0.03287 -0.02110 0.05218 -0.01491 -0.06814 A20 A21 A22 A23 A24 1 -0.00709 0.05421 0.02380 0.01126 -0.01016 A25 A26 A27 A28 A29 1 0.05043 -0.04547 -0.03411 -0.09620 -0.02190 A30 A31 A32 A33 A34 1 0.04610 -0.11226 -0.04556 -0.02837 0.02699 A35 A36 A37 A38 A39 1 -0.04848 0.00960 -0.01071 0.00112 0.01793 A40 A41 D1 D2 D3 1 0.00017 -0.01876 0.03098 -0.03992 0.07208 D4 D5 D6 D7 D8 1 0.00118 0.14047 0.06957 0.11375 0.02240 D9 D10 D11 D12 D13 1 0.06879 -0.02256 0.11204 0.02069 0.10402 D14 D15 D16 D17 D18 1 0.15412 0.11096 -0.18116 -0.00041 -0.11286 D19 D20 D21 D22 D23 1 0.06789 0.17035 0.11105 0.11156 -0.00159 D24 D25 D26 D27 D28 1 -0.06088 -0.06038 -0.04211 -0.06326 -0.04809 D29 D30 D31 D32 D33 1 0.00304 -0.01811 -0.00295 0.00584 -0.01532 D34 D35 D36 D37 D38 1 -0.00015 -0.11752 -0.02639 -0.07774 0.01339 D39 D40 D41 D42 D43 1 -0.08484 0.00629 -0.09635 0.24792 -0.26557 D44 D45 D46 D47 D48 1 0.07869 0.07155 0.28755 -0.03071 0.02521 D49 D50 D51 D52 D53 1 -0.23196 -0.17604 -0.10283 -0.11244 0.25559 D54 D55 D56 D57 D58 1 0.24597 0.08843 0.09605 -0.03570 -0.07928 RFO step: Lambda0=2.187011655D-06 Lambda=-8.47906093D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.02750841 RMS(Int)= 0.00072672 Iteration 2 RMS(Cart)= 0.00091085 RMS(Int)= 0.00042573 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00042573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62708 0.00394 0.00000 0.01467 0.01481 2.64189 R2 2.63674 0.00095 0.00000 -0.00209 -0.00211 2.63464 R3 2.07684 0.00027 0.00000 -0.00214 -0.00214 2.07470 R4 4.65475 0.00611 0.00000 0.12976 0.12924 4.78399 R5 2.65295 0.00165 0.00000 -0.00630 -0.00633 2.64662 R6 2.07745 0.00031 0.00000 0.00273 0.00273 2.08018 R7 4.62937 0.00561 0.00000 0.06159 0.06234 4.69171 R8 2.82584 -0.00100 0.00000 -0.00447 -0.00442 2.82141 R9 2.08678 -0.00015 0.00000 -0.00278 -0.00278 2.08399 R10 2.86921 0.00275 0.00000 0.00551 0.00555 2.87476 R11 2.12994 0.00065 0.00000 -0.00543 -0.00552 2.12442 R12 2.12050 0.00000 0.00000 0.00145 0.00145 2.12195 R13 2.80976 0.00156 0.00000 0.00509 0.00509 2.81485 R14 2.12270 0.00012 0.00000 -0.00175 -0.00175 2.12094 R15 2.12718 -0.00004 0.00000 0.00076 0.00076 2.12794 R16 2.08144 -0.00003 0.00000 -0.00156 -0.00156 2.07988 R17 4.28804 0.00286 0.00000 0.08748 0.08735 4.37539 R18 2.68221 -0.00152 0.00000 -0.00991 -0.00995 2.67226 R19 2.06221 -0.00247 0.00000 -0.01601 -0.01608 2.04613 R20 2.80136 -0.00129 0.00000 0.00446 0.00468 2.80605 R21 2.07025 -0.00107 0.00000 -0.00688 -0.00703 2.06321 R22 2.81425 0.00075 0.00000 0.00106 0.00095 2.81519 R23 2.65732 0.00104 0.00000 -0.00310 -0.00327 2.65404 R24 2.67393 -0.00082 0.00000 -0.00212 -0.00214 2.67179 R25 2.30600 -0.00051 0.00000 0.00072 0.00072 2.30672 R26 2.30670 -0.00043 0.00000 -0.00059 -0.00059 2.30612 A1 2.05683 -0.00047 0.00000 -0.00486 -0.00498 2.05185 A2 2.10534 -0.00073 0.00000 0.00245 0.00248 2.10781 A3 1.87687 0.00324 0.00000 -0.00391 -0.00449 1.87239 A4 2.11155 0.00114 0.00000 0.00189 0.00198 2.11352 A5 1.15021 -0.00359 0.00000 -0.00686 -0.00639 1.14382 A6 1.56168 0.00047 0.00000 0.00653 0.00655 1.56823 A7 2.06156 0.00174 0.00000 0.01787 0.01781 2.07937 A8 2.10725 -0.00077 0.00000 -0.00132 -0.00171 2.10554 A9 2.09541 -0.00072 0.00000 -0.00858 -0.00897 2.08644 A10 2.11364 -0.00065 0.00000 -0.00522 -0.00548 2.10817 A11 2.07267 0.00066 0.00000 0.00319 0.00281 2.07549 A12 2.01278 -0.00012 0.00000 0.01889 0.01867 2.03145 A13 1.97838 -0.00064 0.00000 0.00012 0.00013 1.97851 A14 1.92178 -0.00145 0.00000 0.00547 0.00540 1.92718 A15 1.90467 0.00039 0.00000 -0.00598 -0.00604 1.89864 A16 1.85905 0.00306 0.00000 0.01130 0.01119 1.87023 A17 1.92945 -0.00038 0.00000 -0.01000 -0.00997 1.91948 A18 1.86700 -0.00099 0.00000 -0.00046 -0.00043 1.86657 A19 1.95472 0.00276 0.00000 0.01449 0.01439 1.96911 A20 1.90966 -0.00006 0.00000 0.00396 0.00382 1.91348 A21 1.92786 -0.00152 0.00000 -0.01218 -0.01200 1.91585 A22 1.93004 -0.00087 0.00000 -0.00120 -0.00123 1.92881 A23 1.87834 -0.00110 0.00000 -0.00736 -0.00733 1.87101 A24 1.86079 0.00065 0.00000 0.00132 0.00131 1.86211 A25 2.07889 -0.00202 0.00000 -0.00856 -0.00866 2.07023 A26 2.10658 0.00106 0.00000 0.00697 0.00694 2.11352 A27 2.03248 0.00086 0.00000 0.00031 0.00042 2.03290 A28 2.20494 0.00047 0.00000 -0.03601 -0.03694 2.16801 A29 1.86164 0.00197 0.00000 -0.00524 -0.00593 1.85572 A30 2.14239 -0.00255 0.00000 0.00635 0.00382 2.14621 A31 2.17576 0.00036 0.00000 0.03208 0.03191 2.20766 A32 1.86750 -0.00151 0.00000 0.00655 0.00668 1.87418 A33 2.10635 0.00101 0.00000 -0.02661 -0.02657 2.07978 A34 1.88486 -0.00038 0.00000 -0.00299 -0.00326 1.88160 A35 1.45499 -0.00240 0.00000 -0.05345 -0.05455 1.40044 A36 1.89795 0.00038 0.00000 0.00121 0.00094 1.89889 A37 2.35114 -0.00012 0.00000 -0.00104 -0.00092 2.35022 A38 2.03409 -0.00025 0.00000 -0.00016 -0.00004 2.03406 A39 1.90518 -0.00040 0.00000 0.00517 0.00542 1.91060 A40 2.35977 0.00013 0.00000 -0.00564 -0.00577 2.35400 A41 2.01814 0.00027 0.00000 0.00047 0.00034 2.01848 D1 0.13638 -0.00182 0.00000 -0.02876 -0.02892 0.10745 D2 3.07009 -0.00053 0.00000 0.01340 0.01351 3.08360 D3 -2.85920 -0.00152 0.00000 -0.02496 -0.02508 -2.88427 D4 0.07452 -0.00023 0.00000 0.01719 0.01735 0.09187 D5 -1.11150 0.00089 0.00000 -0.01840 -0.01887 -1.13038 D6 1.82221 0.00218 0.00000 0.02376 0.02355 1.84576 D7 0.55425 0.00001 0.00000 0.00796 0.00804 0.56229 D8 -2.98084 -0.00011 0.00000 0.00428 0.00433 -2.97651 D9 -2.73391 -0.00045 0.00000 0.00420 0.00422 -2.72969 D10 0.01419 -0.00057 0.00000 0.00052 0.00051 0.01470 D11 2.26250 0.00236 0.00000 0.00191 0.00161 2.26411 D12 -1.27259 0.00224 0.00000 -0.00177 -0.00211 -1.27469 D13 0.78540 0.00300 0.00000 0.02155 0.02171 0.80711 D14 -1.19182 0.00520 0.00000 0.02660 0.02657 -1.16524 D15 2.91647 0.00301 0.00000 0.02583 0.02590 2.94236 D16 -0.56976 0.00089 0.00000 0.02462 0.02460 -0.54516 D17 3.02083 0.00120 0.00000 -0.02272 -0.02253 2.99830 D18 2.77825 -0.00038 0.00000 -0.01811 -0.01821 2.76004 D19 0.08566 -0.00008 0.00000 -0.06544 -0.06533 0.02032 D20 0.29249 0.00053 0.00000 -0.00325 -0.00313 0.28935 D21 2.37289 0.00299 0.00000 0.01505 0.01510 2.38798 D22 -1.86600 0.00119 0.00000 0.01413 0.01411 -1.85188 D23 2.99954 0.00043 0.00000 0.03901 0.03921 3.03875 D24 -1.20325 0.00289 0.00000 0.05731 0.05744 -1.14581 D25 0.84106 0.00108 0.00000 0.05638 0.05646 0.89752 D26 0.34242 -0.00093 0.00000 -0.01303 -0.01312 0.32931 D27 2.48890 -0.00020 0.00000 -0.00186 -0.00192 2.48698 D28 -1.75102 -0.00033 0.00000 -0.00502 -0.00508 -1.75610 D29 -1.77363 -0.00082 0.00000 -0.02766 -0.02774 -1.80137 D30 0.37285 -0.00009 0.00000 -0.01650 -0.01654 0.35631 D31 2.41611 -0.00022 0.00000 -0.01966 -0.01970 2.39641 D32 2.48729 -0.00117 0.00000 -0.02834 -0.02832 2.45897 D33 -1.64941 -0.00045 0.00000 -0.01717 -0.01713 -1.66654 D34 0.39385 -0.00058 0.00000 -0.02033 -0.02029 0.37356 D35 -0.78488 0.00088 0.00000 0.01211 0.01191 -0.77296 D36 2.73384 0.00091 0.00000 0.01404 0.01388 2.74772 D37 -2.91978 -0.00035 0.00000 -0.00227 -0.00236 -2.92214 D38 0.59893 -0.00032 0.00000 -0.00034 -0.00039 0.59854 D39 1.33727 -0.00003 0.00000 0.00102 0.00091 1.33818 D40 -1.42720 0.00000 0.00000 0.00296 0.00288 -1.42433 D41 -0.06140 0.00080 0.00000 0.06463 0.06444 0.00305 D42 -2.66780 0.00083 0.00000 0.05277 0.05154 -2.61625 D43 2.68039 -0.00003 0.00000 -0.02157 -0.02023 2.66015 D44 0.07398 0.00001 0.00000 -0.03343 -0.03313 0.04086 D45 -1.25897 -0.00070 0.00000 -0.05910 -0.05692 -1.31589 D46 2.34199 -0.00085 0.00000 0.04461 0.04558 2.38757 D47 -0.00808 -0.00041 0.00000 0.01688 0.01665 0.00857 D48 -3.13358 -0.00061 0.00000 0.01672 0.01692 -3.11666 D49 2.75146 -0.00039 0.00000 -0.07737 -0.07822 2.67323 D50 -0.37404 -0.00059 0.00000 -0.07753 -0.07795 -0.45200 D51 -0.11699 0.00042 0.00000 0.03927 0.03914 -0.07785 D52 3.02583 0.00024 0.00000 0.03070 0.03072 3.05654 D53 -2.74902 0.00065 0.00000 0.00687 0.00678 -2.74224 D54 0.39379 0.00048 0.00000 -0.00169 -0.00164 0.39215 D55 0.11166 -0.00058 0.00000 -0.02931 -0.02912 0.08254 D56 -3.03090 -0.00044 0.00000 -0.02250 -0.02242 -3.05333 D57 -0.06557 0.00063 0.00000 0.00806 0.00811 -0.05746 D58 3.06345 0.00078 0.00000 0.00810 0.00782 3.07127 Item Value Threshold Converged? Maximum Force 0.006111 0.000450 NO RMS Force 0.001565 0.000300 NO Maximum Displacement 0.101218 0.001800 NO RMS Displacement 0.027452 0.001200 NO Predicted change in Energy=-2.721957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293596 -0.632976 -0.442835 2 6 0 -1.224344 0.762118 -0.501132 3 6 0 0.004592 1.394028 -0.273333 4 6 0 1.011558 0.795755 0.652529 5 6 0 0.749107 -0.670075 0.963483 6 6 0 -0.152461 -1.318797 -0.029039 7 1 0 0.087902 2.478817 -0.453513 8 1 0 2.041588 0.860953 0.206886 9 1 0 1.724101 -1.222150 1.028911 10 1 0 -0.088146 -2.414730 -0.107568 11 1 0 -2.076910 1.351075 -0.872593 12 1 0 -2.162942 -1.169457 -0.845040 13 1 0 0.256388 -0.763266 1.971726 14 1 0 1.027978 1.392693 1.603461 15 6 0 0.806629 -0.792186 -1.931315 16 6 0 0.666951 0.600566 -2.132319 17 8 0 2.960315 0.182283 -1.807119 18 1 0 0.129449 -1.536108 -2.331800 19 1 0 -0.121519 1.098808 -2.699867 20 6 0 2.034203 1.191899 -2.116149 21 8 0 2.488714 2.307816 -2.311528 22 6 0 2.257098 -1.042151 -1.734917 23 8 0 2.942181 -2.034550 -1.547720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398028 0.000000 3 C 2.413042 1.400531 0.000000 4 C 2.924864 2.516212 1.493028 0.000000 5 C 2.480271 2.844430 2.518837 1.521260 0.000000 6 C 1.394190 2.387889 2.728327 2.508148 1.489552 7 H 3.404689 2.161322 1.102802 2.215664 3.515763 8 H 3.711793 3.343257 2.159660 1.124193 2.141726 9 H 3.408762 3.869325 3.390714 2.172861 1.122355 10 H 2.177191 3.396792 3.813492 3.477688 2.211778 11 H 2.175944 1.100783 2.166473 3.488984 3.929706 12 H 1.097881 2.174907 3.405365 4.022714 3.464126 13 H 2.872200 3.261041 3.123717 2.177409 1.126059 14 H 3.698698 3.146409 2.137680 1.122887 2.177695 15 C 2.579121 2.930210 2.858619 3.039705 2.897944 16 C 2.867006 2.502771 2.127001 2.812869 3.347427 17 O 4.541109 4.421897 3.543603 3.197478 3.645846 18 H 2.531579 3.235111 3.583096 3.888692 3.463075 19 H 3.076855 2.482744 2.447678 3.551656 4.160177 20 C 4.147818 3.662119 2.748845 2.977971 3.821329 21 O 5.142581 4.410614 3.340675 3.640598 4.756024 22 C 3.800569 4.110723 3.625600 3.260240 3.113493 23 O 4.596411 5.126073 4.691337 4.071736 3.602431 6 7 8 9 10 6 C 0.000000 7 H 3.828815 0.000000 8 H 3.101744 2.621164 0.000000 9 H 2.156405 4.309511 2.261822 0.000000 10 H 1.100623 4.908918 3.919789 2.449096 0.000000 11 H 3.397544 2.476659 4.285734 4.968389 4.326862 12 H 2.174901 4.304590 4.786145 4.315504 2.529694 13 H 2.116325 4.052317 2.989930 1.803789 2.677592 14 H 3.377969 2.508894 1.805706 2.766243 4.320859 15 C 2.194500 3.660591 2.971514 3.128828 2.599870 16 C 2.962967 2.584863 2.725676 3.799110 3.709689 17 O 3.886410 3.918810 2.315355 3.397606 4.350410 18 H 2.330109 4.432755 3.980842 3.733078 2.401361 19 H 3.602651 2.644690 3.631091 4.764131 4.366472 20 C 3.929520 2.865066 2.346503 3.976833 4.641825 21 O 5.033675 3.040619 2.938664 4.919739 5.813784 22 C 2.965219 4.329505 2.727425 2.820502 3.167397 23 O 3.520725 5.451118 3.503377 2.963569 3.376605 11 12 13 14 15 11 H 0.000000 12 H 2.522151 0.000000 13 H 4.243214 3.735280 0.000000 14 H 3.971511 4.768830 2.319295 0.000000 15 C 3.745565 3.184443 3.941742 4.161410 0.000000 16 C 3.111100 3.577480 4.344166 3.835864 1.414097 17 O 5.254811 5.385217 4.741830 4.102569 2.367146 18 H 3.915755 2.756800 4.374213 4.987135 1.082766 19 H 2.688145 3.571109 5.043205 4.463893 2.242318 20 C 4.298024 4.980738 4.867650 3.858537 2.340448 21 O 4.881681 5.989985 5.723730 4.277656 3.547391 22 C 5.025410 4.510525 4.221352 4.310912 1.484895 23 O 6.091759 5.225365 4.606099 5.033897 2.500240 16 17 18 19 20 16 C 0.000000 17 O 2.353770 0.000000 18 H 2.212256 3.352904 0.000000 19 H 1.091806 3.336872 2.672310 0.000000 20 C 1.489736 1.404460 3.334159 2.235291 0.000000 21 O 2.503126 2.234888 4.510244 2.902727 1.220665 22 C 2.320563 1.413848 2.264322 3.342551 2.277279 23 O 3.530193 2.232033 2.962211 4.531185 3.399635 21 22 23 21 O 0.000000 22 C 3.407111 0.000000 23 O 4.432288 1.220344 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.322976 0.218037 -0.864158 2 6 0 2.065939 -1.120703 -0.554016 3 6 0 1.082744 -1.423968 0.396165 4 6 0 0.806006 -0.495900 1.532491 5 6 0 1.368120 0.901707 1.320468 6 6 0 1.671183 1.191858 -0.108773 7 1 0 0.786249 -2.476459 0.539433 8 1 0 -0.301881 -0.387456 1.689451 9 1 0 0.653372 1.662280 1.733195 10 1 0 1.707376 2.253459 -0.396982 11 1 0 2.510439 -1.930541 -1.152602 12 1 0 2.900605 0.486493 -1.758373 13 1 0 2.329872 1.016609 1.894785 14 1 0 1.227906 -0.940439 2.473375 15 6 0 -0.210273 0.643131 -1.096119 16 6 0 -0.368303 -0.759460 -1.009903 17 8 0 -2.064076 0.202982 0.308538 18 1 0 0.232392 1.155181 -1.941243 19 1 0 -0.071186 -1.493726 -1.761312 20 6 0 -1.575339 -1.020966 -0.176841 21 8 0 -2.194412 -2.022185 0.146164 22 6 0 -1.289496 1.236518 -0.266610 23 8 0 -1.643573 2.373338 0.000803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224659 0.8709135 0.6723609 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.4570052425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.783780 Diff= 0.845D+01 RMSDP= 0.188D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= -0.215179 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.115095 Diff=-0.900D+00 RMSDP= 0.244D-02. It= 4 PL= 0.424D-02 DiagD=F ESCF= -1.255475 Diff=-0.140D+00 RMSDP= 0.354D-03. It= 5 PL= 0.188D-02 DiagD=F ESCF= -1.216929 Diff= 0.385D-01 RMSDP= 0.185D-03. It= 6 PL= 0.878D-03 DiagD=F ESCF= -1.217615 Diff=-0.686D-03 RMSDP= 0.242D-03. It= 7 PL= 0.208D-03 DiagD=F ESCF= -1.218338 Diff=-0.724D-03 RMSDP= 0.560D-04. It= 8 PL= 0.180D-03 DiagD=F ESCF= -1.218079 Diff= 0.260D-03 RMSDP= 0.424D-04. 3-point extrapolation. It= 9 PL= 0.126D-03 DiagD=F ESCF= -1.218107 Diff=-0.282D-04 RMSDP= 0.101D-03. It= 10 PL= 0.467D-03 DiagD=F ESCF= -1.218122 Diff=-0.150D-04 RMSDP= 0.496D-04. It= 11 PL= 0.139D-03 DiagD=F ESCF= -1.218092 Diff= 0.294D-04 RMSDP= 0.378D-04. It= 12 PL= 0.106D-03 DiagD=F ESCF= -1.218115 Diff=-0.223D-04 RMSDP= 0.114D-03. It= 13 PL= 0.183D-04 DiagD=F ESCF= -1.218232 Diff=-0.117D-03 RMSDP= 0.207D-05. It= 14 PL= 0.111D-04 DiagD=F ESCF= -1.218145 Diff= 0.867D-04 RMSDP= 0.146D-05. It= 15 PL= 0.873D-05 DiagD=F ESCF= -1.218146 Diff=-0.349D-07 RMSDP= 0.214D-05. It= 16 PL= 0.211D-05 DiagD=F ESCF= -1.218146 Diff=-0.524D-07 RMSDP= 0.484D-06. It= 17 PL= 0.201D-05 DiagD=F ESCF= -1.218146 Diff= 0.191D-07 RMSDP= 0.365D-06. 3-point extrapolation. It= 18 PL= 0.137D-05 DiagD=F ESCF= -1.218146 Diff=-0.210D-08 RMSDP= 0.940D-06. It= 19 PL= 0.535D-05 DiagD=F ESCF= -1.218146 Diff=-0.920D-09 RMSDP= 0.421D-06. It= 20 PL= 0.158D-05 DiagD=F ESCF= -1.218146 Diff= 0.186D-08 RMSDP= 0.319D-06. It= 21 PL= 0.110D-05 DiagD=F ESCF= -1.218146 Diff=-0.160D-08 RMSDP= 0.854D-06. It= 22 PL= 0.997D-07 DiagD=F ESCF= -1.218146 Diff=-0.683D-08 RMSDP= 0.428D-07. Energy= -0.044766901647 NIter= 23. Dipole moment= 2.139393 -0.257489 -0.620774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373094 0.003237732 0.005719206 2 6 -0.003122712 0.001989085 0.005185139 3 6 -0.006022222 -0.004769672 0.001619362 4 6 -0.001056811 -0.002223430 -0.001181478 5 6 -0.000232347 -0.000637094 -0.001036354 6 6 -0.000529362 0.002415139 0.000232270 7 1 0.002567831 -0.000584385 -0.001044234 8 1 0.000930617 0.004763253 0.001636750 9 1 0.000354353 -0.000219828 -0.000931038 10 1 -0.000016012 -0.000157388 -0.000382609 11 1 0.000053704 -0.001167676 -0.000574344 12 1 -0.000832043 0.000077138 0.000370641 13 1 0.000128612 0.000125756 0.000085299 14 1 -0.000975888 -0.000212274 0.000240248 15 6 0.004100855 0.008551614 -0.001255158 16 6 0.005746584 0.002741087 -0.002399609 17 8 0.001711407 -0.003390962 -0.002493641 18 1 0.000213253 -0.007292350 -0.005421273 19 1 -0.001142985 -0.000667435 -0.001340047 20 6 -0.001148120 0.001024823 -0.000405419 21 8 -0.000133526 -0.000232095 0.000721533 22 6 -0.000159186 -0.003398727 0.001734925 23 8 -0.000062907 0.000027688 0.000919829 ------------------------------------------------------------------- Cartesian Forces: Max 0.008551614 RMS 0.002590414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007736455 RMS 0.002151072 Search for a saddle point. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.06738 -0.00401 0.00336 0.01125 0.01432 Eigenvalues --- 0.01634 0.02040 0.02333 0.02564 0.02817 Eigenvalues --- 0.02971 0.03372 0.03921 0.04166 0.04311 Eigenvalues --- 0.04781 0.05251 0.06676 0.07044 0.08168 Eigenvalues --- 0.08407 0.08892 0.08976 0.09720 0.10575 Eigenvalues --- 0.10668 0.11108 0.11813 0.12415 0.13466 Eigenvalues --- 0.15115 0.17151 0.19669 0.19914 0.21274 Eigenvalues --- 0.23380 0.28013 0.29457 0.31153 0.31693 Eigenvalues --- 0.32532 0.32746 0.33158 0.35262 0.35798 Eigenvalues --- 0.36043 0.37121 0.37355 0.38070 0.39484 Eigenvalues --- 0.40899 0.42672 0.43957 0.49253 0.54726 Eigenvalues --- 0.64237 0.67410 0.73101 0.81600 0.96980 Eigenvalues --- 1.19198 1.20506 3.006961000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14848 0.09380 0.00972 -0.06135 0.14468 R6 R7 R8 R9 R10 1 0.00092 -0.23260 0.04705 0.01810 -0.02759 R11 R12 R13 R14 R15 1 0.02899 -0.00557 0.01677 0.00428 -0.00074 R16 R17 R18 R19 R20 1 0.00901 -0.14807 0.20640 0.00996 -0.03905 R21 R22 R23 R24 R25 1 0.01185 0.01338 -0.01650 0.00042 0.00029 R26 A1 A2 A3 A4 1 0.00735 -0.01859 -0.01425 0.03293 0.02746 A5 A6 A7 A8 A9 1 -0.09657 0.03599 -0.09990 0.05244 0.03547 A10 A11 A12 A13 A14 1 0.05412 -0.04963 -0.06894 -0.04624 -0.00392 A15 A16 A17 A18 A19 1 0.03607 -0.02412 0.05450 -0.01539 -0.06772 A20 A21 A22 A23 A24 1 -0.00938 0.05637 0.02274 0.01207 -0.00972 A25 A26 A27 A28 A29 1 0.05078 -0.04557 -0.03334 -0.09581 -0.02168 A30 A31 A32 A33 A34 1 0.04372 -0.11952 -0.04377 -0.01805 0.02721 A35 A36 A37 A38 A39 1 -0.03134 0.00944 -0.01121 0.00176 0.01882 A40 A41 D1 D2 D3 1 0.00113 -0.02067 0.04176 -0.03821 0.07938 D4 D5 D6 D7 D8 1 -0.00058 0.13975 0.05979 0.10614 0.01896 D9 D10 D11 D12 D13 1 0.06459 -0.02259 0.10764 0.02047 0.09486 D14 D15 D16 D17 D18 1 0.14136 0.09925 -0.18345 0.01429 -0.10620 D19 D20 D21 D22 D23 1 0.09154 0.16474 0.09936 0.09984 -0.02489 D24 D25 D26 D27 D28 1 -0.09027 -0.08980 -0.03518 -0.06064 -0.04507 D29 D30 D31 D32 D33 1 0.01609 -0.00938 0.00619 0.01935 -0.00612 D34 D35 D36 D37 D38 1 0.00945 -0.11663 -0.02952 -0.07253 0.01458 D39 D40 D41 D42 D43 1 -0.07976 0.00736 -0.13740 0.22108 -0.26590 D44 D45 D46 D47 D48 1 0.09257 0.10088 0.27644 -0.03634 0.02344 D49 D50 D51 D52 D53 1 -0.21081 -0.15104 -0.12086 -0.12418 0.24165 D54 D55 D56 D57 D58 1 0.23833 0.10035 0.10306 -0.04098 -0.08782 RFO step: Lambda0=2.315951354D-04 Lambda=-1.22763065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.260 Iteration 1 RMS(Cart)= 0.03050742 RMS(Int)= 0.00041798 Iteration 2 RMS(Cart)= 0.00057153 RMS(Int)= 0.00013690 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64189 -0.00261 0.00000 -0.01578 -0.01584 2.62605 R2 2.63464 -0.00171 0.00000 0.00562 0.00559 2.64022 R3 2.07470 0.00049 0.00000 0.00186 0.00186 2.07656 R4 4.78399 0.00535 0.00000 0.11966 0.11979 4.90378 R5 2.64662 -0.00493 0.00000 -0.00186 -0.00182 2.64480 R6 2.08018 -0.00047 0.00000 -0.00244 -0.00244 2.07774 R7 4.69171 0.00579 0.00000 0.08086 0.08068 4.77238 R8 2.82141 -0.00166 0.00000 0.00174 0.00169 2.82310 R9 2.08399 -0.00021 0.00000 0.00256 0.00256 2.08655 R10 2.87476 0.00013 0.00000 -0.00342 -0.00345 2.87132 R11 2.12442 0.00271 0.00000 0.00228 0.00230 2.12671 R12 2.12195 0.00008 0.00000 0.00111 0.00111 2.12306 R13 2.81485 -0.00136 0.00000 -0.00097 -0.00090 2.81395 R14 2.12094 0.00036 0.00000 -0.00064 -0.00064 2.12031 R15 2.12794 0.00001 0.00000 0.00084 0.00084 2.12878 R16 2.07988 0.00018 0.00000 0.00160 0.00160 2.08148 R17 4.37539 0.00322 0.00000 0.10292 0.10295 4.47834 R18 2.67226 -0.00038 0.00000 0.00751 0.00758 2.67984 R19 2.04613 0.00774 0.00000 0.02405 0.02407 2.07020 R20 2.80605 -0.00028 0.00000 0.00353 0.00354 2.80958 R21 2.06321 0.00005 0.00000 0.00699 0.00702 2.07024 R22 2.81519 -0.00021 0.00000 -0.00359 -0.00358 2.81161 R23 2.65404 0.00245 0.00000 0.00317 0.00313 2.65717 R24 2.67179 -0.00097 0.00000 -0.00500 -0.00502 2.66676 R25 2.30672 -0.00038 0.00000 -0.00030 -0.00030 2.30642 R26 2.30612 0.00008 0.00000 0.00073 0.00073 2.30684 A1 2.05185 0.00157 0.00000 0.00105 0.00093 2.05278 A2 2.10781 -0.00275 0.00000 0.00043 0.00042 2.10823 A3 1.87239 0.00163 0.00000 0.00424 0.00433 1.87672 A4 2.11352 0.00102 0.00000 -0.00226 -0.00214 2.11138 A5 1.14382 -0.00451 0.00000 -0.03174 -0.03184 1.11199 A6 1.56823 0.00252 0.00000 0.02020 0.02014 1.58837 A7 2.07937 -0.00169 0.00000 -0.01999 -0.02024 2.05913 A8 2.10554 -0.00006 0.00000 0.00062 0.00064 2.10618 A9 2.08644 0.00164 0.00000 0.01590 0.01585 2.10229 A10 2.10817 0.00261 0.00000 0.00837 0.00807 2.11624 A11 2.07549 0.00020 0.00000 0.00759 0.00768 2.08317 A12 2.03145 -0.00229 0.00000 -0.01392 -0.01376 2.01769 A13 1.97851 -0.00060 0.00000 -0.00535 -0.00569 1.97282 A14 1.92718 -0.00165 0.00000 0.00606 0.00629 1.93347 A15 1.89864 0.00008 0.00000 -0.00735 -0.00739 1.89125 A16 1.87023 0.00269 0.00000 0.00408 0.00408 1.87432 A17 1.91948 0.00001 0.00000 0.00060 0.00073 1.92021 A18 1.86657 -0.00052 0.00000 0.00264 0.00262 1.86918 A19 1.96911 -0.00136 0.00000 -0.01203 -0.01221 1.95690 A20 1.91348 0.00084 0.00000 0.00850 0.00868 1.92216 A21 1.91585 -0.00019 0.00000 -0.00118 -0.00127 1.91459 A22 1.92881 0.00005 0.00000 0.00782 0.00778 1.93658 A23 1.87101 0.00065 0.00000 0.00130 0.00143 1.87245 A24 1.86211 0.00008 0.00000 -0.00428 -0.00431 1.85779 A25 2.07023 0.00037 0.00000 0.00251 0.00251 2.07275 A26 2.11352 -0.00015 0.00000 -0.00590 -0.00592 2.10760 A27 2.03290 0.00016 0.00000 -0.00342 -0.00355 2.02935 A28 2.16801 0.00599 0.00000 0.03241 0.03208 2.20009 A29 1.85572 0.00187 0.00000 0.00281 0.00273 1.85845 A30 2.14621 -0.00664 0.00000 -0.04503 -0.04474 2.10147 A31 2.20766 -0.00179 0.00000 -0.01819 -0.01808 2.18959 A32 1.87418 -0.00101 0.00000 -0.00334 -0.00339 1.87078 A33 2.07978 0.00348 0.00000 0.01797 0.01781 2.09759 A34 1.88160 0.00041 0.00000 0.00485 0.00472 1.88632 A35 1.40044 0.00390 0.00000 -0.02452 -0.02420 1.37624 A36 1.89889 -0.00023 0.00000 0.00135 0.00130 1.90019 A37 2.35022 0.00021 0.00000 0.00075 0.00077 2.35100 A38 2.03406 0.00002 0.00000 -0.00208 -0.00206 2.03200 A39 1.91060 -0.00104 0.00000 -0.00370 -0.00376 1.90685 A40 2.35400 0.00050 0.00000 0.00120 0.00123 2.35523 A41 2.01848 0.00055 0.00000 0.00246 0.00250 2.02098 D1 0.10745 -0.00077 0.00000 -0.00333 -0.00340 0.10405 D2 3.08360 -0.00138 0.00000 -0.02592 -0.02586 3.05774 D3 -2.88427 0.00037 0.00000 0.00269 0.00262 -2.88165 D4 0.09187 -0.00024 0.00000 -0.01990 -0.01984 0.07203 D5 -1.13038 0.00340 0.00000 0.03073 0.03076 -1.09962 D6 1.84576 0.00279 0.00000 0.00814 0.00830 1.85406 D7 0.56229 -0.00015 0.00000 0.03010 0.03005 0.59234 D8 -2.97651 0.00097 0.00000 0.00994 0.00998 -2.96653 D9 -2.72969 -0.00164 0.00000 0.02430 0.02425 -2.70544 D10 0.01470 -0.00052 0.00000 0.00414 0.00418 0.01888 D11 2.26411 -0.00092 0.00000 0.01996 0.02001 2.28412 D12 -1.27469 0.00020 0.00000 -0.00021 -0.00006 -1.27475 D13 0.80711 0.00635 0.00000 -0.00014 -0.00028 0.80683 D14 -1.16524 0.00585 0.00000 0.00483 0.00480 -1.16044 D15 2.94236 0.00465 0.00000 0.00855 0.00866 2.95103 D16 -0.54516 0.00100 0.00000 -0.04058 -0.04053 -0.58570 D17 2.99830 0.00006 0.00000 -0.04317 -0.04313 2.95517 D18 2.76004 0.00176 0.00000 -0.01682 -0.01667 2.74337 D19 0.02032 0.00082 0.00000 -0.01940 -0.01927 0.00105 D20 0.28935 -0.00036 0.00000 0.05442 0.05460 0.34395 D21 2.38798 0.00151 0.00000 0.06036 0.06045 2.44844 D22 -1.85188 -0.00002 0.00000 0.06267 0.06281 -1.78907 D23 3.03875 0.00106 0.00000 0.06153 0.06161 3.10036 D24 -1.14581 0.00293 0.00000 0.06746 0.06747 -1.07834 D25 0.89752 0.00140 0.00000 0.06978 0.06983 0.96734 D26 0.32931 -0.00017 0.00000 -0.02658 -0.02636 0.30295 D27 2.48698 -0.00045 0.00000 -0.01867 -0.01855 2.46843 D28 -1.75610 0.00003 0.00000 -0.01958 -0.01945 -1.77555 D29 -1.80137 0.00040 0.00000 -0.03370 -0.03353 -1.83489 D30 0.35631 0.00012 0.00000 -0.02578 -0.02572 0.33059 D31 2.39641 0.00059 0.00000 -0.02670 -0.02662 2.36979 D32 2.45897 -0.00048 0.00000 -0.03939 -0.03929 2.41968 D33 -1.66654 -0.00076 0.00000 -0.03148 -0.03149 -1.69803 D34 0.37356 -0.00028 0.00000 -0.03239 -0.03238 0.34118 D35 -0.77296 0.00130 0.00000 -0.01227 -0.01209 -0.78506 D36 2.74772 0.00030 0.00000 0.00762 0.00771 2.75543 D37 -2.92214 0.00115 0.00000 -0.02050 -0.02033 -2.94247 D38 0.59854 0.00015 0.00000 -0.00061 -0.00053 0.59801 D39 1.33818 0.00066 0.00000 -0.02024 -0.02012 1.31806 D40 -1.42433 -0.00033 0.00000 -0.00036 -0.00032 -1.42464 D41 0.00305 0.00305 0.00000 0.03530 0.03549 0.03853 D42 -2.61625 0.00059 0.00000 0.03586 0.03619 -2.58006 D43 2.66015 0.00326 0.00000 0.00101 0.00084 2.66100 D44 0.04086 0.00080 0.00000 0.00157 0.00154 0.04240 D45 -1.31589 0.00134 0.00000 -0.02092 -0.02145 -1.33734 D46 2.38757 -0.00197 0.00000 0.00120 0.00097 2.38853 D47 0.00857 -0.00100 0.00000 -0.01676 -0.01672 -0.00815 D48 -3.11666 -0.00229 0.00000 -0.01413 -0.01429 -3.13095 D49 2.67323 0.00354 0.00000 -0.02394 -0.02348 2.64976 D50 -0.45200 0.00224 0.00000 -0.02132 -0.02105 -0.47305 D51 -0.07785 -0.00026 0.00000 0.01429 0.01428 -0.06357 D52 3.05654 0.00047 0.00000 0.01972 0.01961 3.07615 D53 -2.74224 -0.00078 0.00000 0.02694 0.02714 -2.71510 D54 0.39215 -0.00005 0.00000 0.03237 0.03247 0.42462 D55 0.08254 -0.00028 0.00000 -0.02420 -0.02430 0.05824 D56 -3.05333 -0.00086 0.00000 -0.02853 -0.02854 -3.08186 D57 -0.05746 0.00082 0.00000 0.02571 0.02569 -0.03176 D58 3.07127 0.00184 0.00000 0.02365 0.02379 3.09506 Item Value Threshold Converged? Maximum Force 0.007736 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.098565 0.001800 NO RMS Displacement 0.030597 0.001200 NO Predicted change in Energy=-3.286600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.313754 -0.626757 -0.415984 2 6 0 -1.261916 0.760633 -0.475845 3 6 0 -0.021771 1.380268 -0.283785 4 6 0 0.996254 0.805140 0.646081 5 6 0 0.762472 -0.665634 0.947507 6 6 0 -0.149604 -1.302807 -0.042179 7 1 0 0.084177 2.457868 -0.499914 8 1 0 2.030809 0.899482 0.213255 9 1 0 1.742340 -1.209845 0.998682 10 1 0 -0.079964 -2.398169 -0.134748 11 1 0 -2.123490 1.338984 -0.839278 12 1 0 -2.189098 -1.173773 -0.792882 13 1 0 0.284163 -0.774026 1.961646 14 1 0 0.981364 1.400132 1.598949 15 6 0 0.811569 -0.780242 -1.930662 16 6 0 0.691149 0.619607 -2.122898 17 8 0 2.980072 0.153757 -1.826086 18 1 0 0.151543 -1.547736 -2.349524 19 1 0 -0.102583 1.117064 -2.690959 20 6 0 2.067072 1.185527 -2.107232 21 8 0 2.540132 2.297286 -2.279967 22 6 0 2.259713 -1.056545 -1.738274 23 8 0 2.928184 -2.059851 -1.546694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389648 0.000000 3 C 2.390574 1.399569 0.000000 4 C 2.917952 2.521910 1.493921 0.000000 5 C 2.484217 2.856277 2.513332 1.519437 0.000000 6 C 1.397147 2.383923 2.696962 2.496023 1.489077 7 H 3.387649 2.166368 1.104155 2.208325 3.508758 8 H 3.729806 3.366924 2.165939 1.125408 2.144154 9 H 3.417745 3.883628 3.386074 2.177414 1.122018 10 H 2.176977 3.389894 3.781823 3.468303 2.209672 11 H 2.167715 1.099493 2.174281 3.496296 3.942065 12 H 1.098866 2.168434 3.388157 4.016612 3.463946 13 H 2.868476 3.269083 3.126746 2.175212 1.126501 14 H 3.665487 3.121864 2.133392 1.123475 2.177081 15 C 2.614346 2.964815 2.841560 3.031030 2.880868 16 C 2.913179 2.558737 2.114047 2.791909 3.329312 17 O 4.586342 4.492874 3.590834 3.235961 3.644444 18 H 2.594971 3.291976 3.587551 3.901693 3.467240 19 H 3.111809 2.525436 2.422869 3.527121 4.143039 20 C 4.192216 3.731504 2.779595 2.978604 3.802659 21 O 5.184294 4.480149 3.374761 3.629300 4.728167 22 C 3.834427 4.159054 3.641259 3.278314 3.099671 23 O 4.618040 5.163215 4.704423 4.092528 3.585413 6 7 8 9 10 6 C 0.000000 7 H 3.795635 0.000000 8 H 3.109586 2.593560 0.000000 9 H 2.161362 4.295045 2.269222 0.000000 10 H 1.101470 4.872513 3.930773 2.453074 0.000000 11 H 3.392735 2.498171 4.308038 4.981894 4.317253 12 H 2.177094 4.294464 4.808151 4.320556 2.526010 13 H 2.117328 4.067482 2.984673 1.800976 2.676807 14 H 3.358313 2.515746 1.808904 2.784130 4.308040 15 C 2.182498 3.614069 2.984024 3.103538 2.576398 16 C 2.954984 2.526202 2.707514 3.767779 3.695176 17 O 3.885714 3.931141 2.369835 3.372048 4.328599 18 H 2.339769 4.412534 4.011029 3.722269 2.383708 19 H 3.588039 2.575523 3.610148 4.736212 4.346445 20 C 3.920446 2.852052 2.338333 3.935729 4.619884 21 O 5.020264 3.037449 2.903347 4.866825 5.789143 22 C 2.956719 4.314811 2.772527 2.789642 3.137728 23 O 3.508484 5.440029 3.558140 2.933884 3.340210 11 12 13 14 15 11 H 0.000000 12 H 2.514042 0.000000 13 H 4.255207 3.723472 0.000000 14 H 3.948267 4.732617 2.311839 0.000000 15 C 3.781112 3.233174 3.927882 4.152230 0.000000 16 C 3.176062 3.644307 4.334899 3.813867 1.418109 17 O 5.331501 5.436006 4.740846 4.156820 2.363407 18 H 3.973635 2.835768 4.382055 4.996896 1.095503 19 H 2.749915 3.633755 5.037115 4.433778 2.239084 20 C 4.380875 5.040714 4.855346 3.867893 2.339169 21 O 4.974264 6.051883 5.702073 4.275586 3.546988 22 C 5.075354 4.549662 4.203810 4.336645 1.486767 23 O 6.129594 5.247851 4.577405 5.065240 2.502976 16 17 18 19 20 16 C 0.000000 17 O 2.354631 0.000000 18 H 2.244974 3.342102 0.000000 19 H 1.095522 3.343461 2.698577 0.000000 20 C 1.487843 1.406116 3.346443 2.247850 0.000000 21 O 2.501603 2.234787 4.527074 2.923318 1.220505 22 C 2.327620 1.411191 2.249283 3.348526 2.280379 23 O 3.537772 2.231774 2.935393 4.537365 3.404144 21 22 23 21 O 0.000000 22 C 3.408849 0.000000 23 O 4.435417 1.220729 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.355787 0.264932 -0.833644 2 6 0 2.138228 -1.078770 -0.553906 3 6 0 1.127855 -1.404363 0.358196 4 6 0 0.815165 -0.516285 1.518085 5 6 0 1.321846 0.904155 1.332849 6 6 0 1.637983 1.205589 -0.090719 7 1 0 0.814298 -2.457609 0.465489 8 1 0 -0.295805 -0.457650 1.687940 9 1 0 0.576764 1.636401 1.742230 10 1 0 1.642909 2.269927 -0.374265 11 1 0 2.615887 -1.862302 -1.159549 12 1 0 2.953458 0.568687 -1.704292 13 1 0 2.269627 1.049346 1.924149 14 1 0 1.267117 -0.968444 2.441929 15 6 0 -0.219383 0.638242 -1.086511 16 6 0 -0.362216 -0.770042 -1.000671 17 8 0 -2.092222 0.182859 0.281259 18 1 0 0.196969 1.193637 -1.934046 19 1 0 -0.041034 -1.488937 -1.762380 20 6 0 -1.574419 -1.039889 -0.181269 21 8 0 -2.178827 -2.046504 0.151973 22 6 0 -1.313387 1.223857 -0.267557 23 8 0 -1.674569 2.357694 0.004728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297864 0.8628286 0.6659561 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.9666013913 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.684851 Diff= 0.835D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= -0.277129 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= -1.173626 Diff=-0.896D+00 RMSDP= 0.242D-02. It= 4 PL= 0.346D-02 DiagD=F ESCF= -1.312375 Diff=-0.139D+00 RMSDP= 0.325D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.273979 Diff= 0.384D-01 RMSDP= 0.150D-03. It= 6 PL= 0.668D-03 DiagD=F ESCF= -1.274481 Diff=-0.502D-03 RMSDP= 0.165D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= -1.274864 Diff=-0.384D-03 RMSDP= 0.343D-04. It= 8 PL= 0.784D-04 DiagD=F ESCF= -1.274719 Diff= 0.145D-03 RMSDP= 0.254D-04. It= 9 PL= 0.565D-04 DiagD=F ESCF= -1.274729 Diff=-0.102D-04 RMSDP= 0.541D-04. It= 10 PL= 0.109D-04 DiagD=F ESCF= -1.274758 Diff=-0.292D-04 RMSDP= 0.610D-05. It= 11 PL= 0.115D-04 DiagD=F ESCF= -1.274742 Diff= 0.165D-04 RMSDP= 0.463D-05. 3-point extrapolation. It= 12 PL= 0.787D-05 DiagD=F ESCF= -1.274742 Diff=-0.336D-06 RMSDP= 0.102D-04. It= 13 PL= 0.278D-04 DiagD=F ESCF= -1.274742 Diff=-0.221D-06 RMSDP= 0.554D-05. It= 14 PL= 0.862D-05 DiagD=F ESCF= -1.274742 Diff= 0.423D-06 RMSDP= 0.421D-05. It= 15 PL= 0.665D-05 DiagD=F ESCF= -1.274742 Diff=-0.279D-06 RMSDP= 0.133D-04. It= 16 PL= 0.122D-05 DiagD=F ESCF= -1.274744 Diff=-0.158D-05 RMSDP= 0.140D-06. It= 17 PL= 0.117D-05 DiagD=F ESCF= -1.274743 Diff= 0.119D-05 RMSDP= 0.840D-07. It= 18 PL= 0.489D-06 DiagD=F ESCF= -1.274743 Diff=-0.137D-09 RMSDP= 0.907D-07. Energy= -0.046846850307 NIter= 19. Dipole moment= 2.150500 -0.221178 -0.641070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002600277 -0.001887981 0.003070030 2 6 -0.002847366 0.001629995 0.001273654 3 6 0.004900806 0.003159605 -0.003336794 4 6 -0.001209495 -0.001069218 -0.000053340 5 6 -0.001687909 -0.000735097 0.000073683 6 6 0.004199794 -0.001920709 -0.003232296 7 1 0.000568301 -0.000237792 0.000736140 8 1 -0.000442550 0.004679131 0.001644069 9 1 0.000305323 -0.000148762 -0.001688837 10 1 -0.000333457 -0.000062452 -0.000014652 11 1 -0.000041151 0.000304552 0.000076778 12 1 -0.000510011 -0.000221322 0.000889249 13 1 0.000150230 0.000068076 0.000013909 14 1 -0.000326780 -0.000417462 0.000178602 15 6 -0.001779111 -0.002056968 0.001526283 16 6 -0.003193795 0.000388579 0.001925576 17 8 0.002503371 -0.001161660 -0.001368677 18 1 0.002771485 0.001661984 -0.002686247 19 1 0.001912034 -0.000948281 -0.001059937 20 6 -0.000776587 0.000501784 -0.000349140 21 8 -0.000044017 -0.000252723 0.000479642 22 6 -0.000945690 -0.001882619 0.001171114 23 8 -0.000573146 0.000609340 0.000731193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004900806 RMS 0.001745882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006224503 RMS 0.001741321 Search for a saddle point. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 Eigenvalues --- -0.06912 -0.00147 0.00340 0.01196 0.01430 Eigenvalues --- 0.01700 0.02058 0.02369 0.02593 0.02853 Eigenvalues --- 0.02968 0.03315 0.03919 0.04158 0.04293 Eigenvalues --- 0.04773 0.05237 0.06682 0.07030 0.08175 Eigenvalues --- 0.08429 0.08911 0.09014 0.09719 0.10532 Eigenvalues --- 0.10640 0.11085 0.11796 0.12399 0.13413 Eigenvalues --- 0.15121 0.17148 0.19688 0.20250 0.21209 Eigenvalues --- 0.23366 0.28000 0.29443 0.31278 0.31738 Eigenvalues --- 0.32544 0.32852 0.33158 0.35360 0.35809 Eigenvalues --- 0.36057 0.37111 0.37342 0.38032 0.39522 Eigenvalues --- 0.40873 0.42649 0.43997 0.49313 0.54719 Eigenvalues --- 0.64184 0.67147 0.73058 0.81535 0.97566 Eigenvalues --- 1.19205 1.20516 3.004281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14567 0.09606 0.00958 0.01191 0.14198 R6 R7 R8 R9 R10 1 0.00121 -0.19086 0.04472 0.01736 -0.02642 R11 R12 R13 R14 R15 1 0.02636 -0.00462 0.01825 0.00367 -0.00024 R16 R17 R18 R19 R20 1 0.00871 -0.08716 0.20414 0.01079 -0.03450 R21 R22 R23 R24 R25 1 0.01085 0.01294 -0.01634 -0.00120 0.00057 R26 A1 A2 A3 A4 1 0.00726 -0.01907 -0.01430 0.03472 0.02765 A5 A6 A7 A8 A9 1 -0.10889 0.04458 -0.10061 0.05077 0.03640 A10 A11 A12 A13 A14 1 0.04697 -0.04251 -0.06397 -0.04741 0.00023 A15 A16 A17 A18 A19 1 0.03134 -0.01978 0.05152 -0.01424 -0.06630 A20 A21 A22 A23 A24 1 -0.00521 0.05152 0.02385 0.01173 -0.01127 A25 A26 A27 A28 A29 1 0.04377 -0.04327 -0.03328 -0.09425 -0.02412 A30 A31 A32 A33 A34 1 0.02751 -0.11524 -0.04149 -0.02421 0.02677 A35 A36 A37 A38 A39 1 -0.05653 0.01147 -0.01180 0.00032 0.02048 A40 A41 D1 D2 D3 1 -0.00111 -0.02021 0.03227 -0.04436 0.07071 D4 D5 D6 D7 D8 1 -0.00592 0.14343 0.06680 0.11832 0.02235 D9 D10 D11 D12 D13 1 0.07586 -0.02012 0.11775 0.02177 0.09756 D14 D15 D16 D17 D18 1 0.14776 0.10730 -0.19255 -0.00590 -0.11776 D19 D20 D21 D22 D23 1 0.06890 0.18714 0.12902 0.13063 0.01052 D24 D25 D26 D27 D28 1 -0.04760 -0.04599 -0.04820 -0.06871 -0.05497 D29 D30 D31 D32 D33 1 -0.00414 -0.02464 -0.01090 -0.00337 -0.02387 D34 D35 D36 D37 D38 1 -0.01013 -0.11522 -0.02005 -0.07775 0.01743 D39 D40 D41 D42 D43 1 -0.08372 0.01146 -0.10216 0.24679 -0.26462 D44 D45 D46 D47 D48 1 0.08433 0.07779 0.28121 -0.03884 0.02130 D49 D50 D51 D52 D53 1 -0.23271 -0.17258 -0.10418 -0.10854 0.25496 D54 D55 D56 D57 D58 1 0.25061 0.08201 0.08548 -0.02717 -0.07432 RFO step: Lambda0=3.738663919D-05 Lambda=-6.12386301D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.282 Iteration 1 RMS(Cart)= 0.02928983 RMS(Int)= 0.00047985 Iteration 2 RMS(Cart)= 0.00077840 RMS(Int)= 0.00013744 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62605 0.00474 0.00000 0.01414 0.01417 2.64023 R2 2.64022 0.00174 0.00000 0.00096 0.00107 2.64129 R3 2.07656 0.00021 0.00000 -0.00096 -0.00096 2.07559 R4 4.90378 0.00029 0.00000 0.11920 0.11911 5.02290 R5 2.64480 0.00288 0.00000 -0.00716 -0.00723 2.63757 R6 2.07774 0.00017 0.00000 0.00150 0.00150 2.07924 R7 4.77238 0.00110 0.00000 0.06353 0.06357 4.83595 R8 2.82310 -0.00159 0.00000 -0.00661 -0.00663 2.81647 R9 2.08655 -0.00032 0.00000 -0.00359 -0.00359 2.08296 R10 2.87132 0.00344 0.00000 0.00419 0.00418 2.87550 R11 2.12671 -0.00097 0.00000 -0.00565 -0.00561 2.12111 R12 2.12306 -0.00007 0.00000 0.00184 0.00184 2.12490 R13 2.81395 0.00098 0.00000 0.00113 0.00108 2.81503 R14 2.12031 0.00026 0.00000 -0.00039 -0.00039 2.11992 R15 2.12878 -0.00006 0.00000 0.00052 0.00052 2.12930 R16 2.08148 0.00004 0.00000 -0.00175 -0.00175 2.07972 R17 4.47834 -0.00048 0.00000 0.10308 0.10314 4.58148 R18 2.67984 -0.00156 0.00000 -0.01238 -0.01229 2.66755 R19 2.07020 -0.00413 0.00000 -0.00465 -0.00463 2.06558 R20 2.80958 -0.00054 0.00000 0.00943 0.00952 2.81910 R21 2.07024 -0.00147 0.00000 -0.00551 -0.00552 2.06472 R22 2.81161 0.00094 0.00000 -0.00123 -0.00127 2.81034 R23 2.65717 0.00197 0.00000 0.00089 0.00075 2.65792 R24 2.66676 0.00007 0.00000 0.00004 0.00000 2.66677 R25 2.30642 -0.00032 0.00000 0.00064 0.00064 2.30706 R26 2.30684 -0.00070 0.00000 -0.00054 -0.00054 2.30630 A1 2.05278 -0.00020 0.00000 0.00266 0.00265 2.05543 A2 2.10823 -0.00116 0.00000 -0.00059 -0.00062 2.10761 A3 1.87672 0.00426 0.00000 0.00155 0.00155 1.87827 A4 2.11138 0.00126 0.00000 -0.00129 -0.00127 2.11011 A5 1.11199 -0.00463 0.00000 -0.01320 -0.01327 1.09872 A6 1.58837 0.00039 0.00000 0.01495 0.01501 1.60338 A7 2.05913 0.00285 0.00000 0.01146 0.01124 2.07037 A8 2.10618 -0.00098 0.00000 -0.00351 -0.00349 2.10269 A9 2.10229 -0.00166 0.00000 -0.00472 -0.00470 2.09759 A10 2.11624 -0.00273 0.00000 -0.01824 -0.01837 2.09787 A11 2.08317 0.00140 0.00000 0.01275 0.01278 2.09595 A12 2.01769 0.00078 0.00000 0.01278 0.01276 2.03045 A13 1.97282 0.00019 0.00000 0.00800 0.00785 1.98067 A14 1.93347 -0.00200 0.00000 0.00102 0.00087 1.93434 A15 1.89125 0.00049 0.00000 -0.00757 -0.00742 1.88383 A16 1.87432 0.00297 0.00000 0.00685 0.00691 1.88123 A17 1.92021 -0.00044 0.00000 -0.01205 -0.01207 1.90813 A18 1.86918 -0.00130 0.00000 0.00353 0.00356 1.87274 A19 1.95690 0.00381 0.00000 0.01239 0.01219 1.96909 A20 1.92216 -0.00065 0.00000 0.00071 0.00063 1.92279 A21 1.91459 -0.00153 0.00000 -0.00734 -0.00718 1.90741 A22 1.93658 -0.00131 0.00000 -0.00141 -0.00128 1.93530 A23 1.87245 -0.00148 0.00000 -0.00227 -0.00228 1.87016 A24 1.85779 0.00097 0.00000 -0.00315 -0.00319 1.85461 A25 2.07275 -0.00365 0.00000 -0.01851 -0.01865 2.05409 A26 2.10760 0.00183 0.00000 0.00787 0.00775 2.11535 A27 2.02935 0.00153 0.00000 0.00352 0.00358 2.03293 A28 2.20009 0.00154 0.00000 -0.00572 -0.00637 2.19372 A29 1.85845 0.00174 0.00000 -0.00499 -0.00524 1.85320 A30 2.10147 -0.00303 0.00000 -0.01435 -0.01472 2.08675 A31 2.18959 0.00041 0.00000 0.02129 0.02127 2.21086 A32 1.87078 -0.00134 0.00000 0.00690 0.00686 1.87764 A33 2.09759 0.00030 0.00000 -0.01374 -0.01410 2.08349 A34 1.88632 -0.00124 0.00000 -0.00449 -0.00467 1.88165 A35 1.37624 -0.00362 0.00000 -0.05282 -0.05331 1.32293 A36 1.90019 0.00079 0.00000 0.00129 0.00116 1.90135 A37 2.35100 -0.00025 0.00000 0.00014 0.00021 2.35120 A38 2.03200 -0.00054 0.00000 -0.00143 -0.00137 2.03063 A39 1.90685 0.00005 0.00000 0.00346 0.00352 1.91037 A40 2.35523 -0.00017 0.00000 -0.00464 -0.00468 2.35055 A41 2.02098 0.00012 0.00000 0.00107 0.00103 2.02200 D1 0.10405 -0.00207 0.00000 -0.02201 -0.02203 0.08202 D2 3.05774 -0.00099 0.00000 -0.00324 -0.00327 3.05447 D3 -2.88165 -0.00149 0.00000 -0.02750 -0.02753 -2.90919 D4 0.07203 -0.00041 0.00000 -0.00873 -0.00877 0.06326 D5 -1.09962 0.00135 0.00000 -0.00805 -0.00799 -1.10761 D6 1.85406 0.00243 0.00000 0.01072 0.01078 1.86484 D7 0.59234 0.00020 0.00000 0.01567 0.01561 0.60794 D8 -2.96653 -0.00028 0.00000 -0.00285 -0.00294 -2.96947 D9 -2.70544 -0.00061 0.00000 0.02124 0.02117 -2.68426 D10 0.01888 -0.00108 0.00000 0.00272 0.00263 0.02151 D11 2.28412 0.00327 0.00000 0.01023 0.01009 2.29421 D12 -1.27475 0.00280 0.00000 -0.00829 -0.00845 -1.28320 D13 0.80683 0.00366 0.00000 0.01183 0.01182 0.81865 D14 -1.16044 0.00622 0.00000 0.01126 0.01124 -1.14920 D15 2.95103 0.00352 0.00000 0.01734 0.01744 2.96846 D16 -0.58570 0.00077 0.00000 -0.00303 -0.00301 -0.58871 D17 2.95517 0.00214 0.00000 -0.02710 -0.02718 2.92800 D18 2.74337 -0.00039 0.00000 -0.02189 -0.02185 2.72152 D19 0.00105 0.00098 0.00000 -0.04596 -0.04601 -0.04496 D20 0.34395 0.00101 0.00000 0.03134 0.03121 0.37516 D21 2.44844 0.00352 0.00000 0.04645 0.04630 2.49474 D22 -1.78907 0.00110 0.00000 0.04678 0.04667 -1.74240 D23 3.10036 -0.00014 0.00000 0.05490 0.05485 -3.12798 D24 -1.07834 0.00237 0.00000 0.07000 0.06994 -1.00840 D25 0.96734 -0.00005 0.00000 0.07033 0.07031 1.03765 D26 0.30295 -0.00124 0.00000 -0.03067 -0.03084 0.27211 D27 2.46843 -0.00068 0.00000 -0.02307 -0.02319 2.44524 D28 -1.77555 -0.00079 0.00000 -0.03083 -0.03090 -1.80646 D29 -1.83489 -0.00092 0.00000 -0.04192 -0.04203 -1.87692 D30 0.33059 -0.00036 0.00000 -0.03432 -0.03437 0.29621 D31 2.36979 -0.00047 0.00000 -0.04208 -0.04209 2.32770 D32 2.41968 -0.00080 0.00000 -0.04358 -0.04369 2.37599 D33 -1.69803 -0.00024 0.00000 -0.03598 -0.03603 -1.73406 D34 0.34118 -0.00035 0.00000 -0.04374 -0.04375 0.29743 D35 -0.78506 0.00102 0.00000 0.01412 0.01398 -0.77108 D36 2.75543 0.00133 0.00000 0.03049 0.03033 2.78575 D37 -2.94247 0.00006 0.00000 0.00519 0.00512 -2.93735 D38 0.59801 0.00036 0.00000 0.02155 0.02147 0.61948 D39 1.31806 0.00045 0.00000 0.01101 0.01091 1.32897 D40 -1.42464 0.00076 0.00000 0.02738 0.02726 -1.39738 D41 0.03853 0.00001 0.00000 0.05650 0.05673 0.09527 D42 -2.58006 0.00122 0.00000 0.03404 0.03391 -2.54615 D43 2.66100 -0.00044 0.00000 0.00371 0.00409 2.66508 D44 0.04240 0.00077 0.00000 -0.01875 -0.01873 0.02366 D45 -1.33734 -0.00075 0.00000 -0.04905 -0.04878 -1.38613 D46 2.38853 -0.00175 0.00000 0.00745 0.00727 2.39580 D47 -0.00815 -0.00116 0.00000 0.00089 0.00085 -0.00730 D48 -3.13095 -0.00091 0.00000 0.00899 0.00885 -3.12210 D49 2.64976 -0.00004 0.00000 -0.04540 -0.04515 2.60461 D50 -0.47305 0.00020 0.00000 -0.03730 -0.03715 -0.51019 D51 -0.06357 -0.00015 0.00000 0.03067 0.03075 -0.03281 D52 3.07615 -0.00034 0.00000 0.03327 0.03323 3.10939 D53 -2.71510 0.00091 0.00000 -0.00246 -0.00215 -2.71725 D54 0.42462 0.00071 0.00000 0.00014 0.00034 0.42496 D55 0.05824 -0.00056 0.00000 -0.03046 -0.03036 0.02789 D56 -3.08186 -0.00041 0.00000 -0.03252 -0.03233 -3.11419 D57 -0.03176 0.00107 0.00000 0.01863 0.01861 -0.01316 D58 3.09506 0.00087 0.00000 0.01219 0.01221 3.10727 Item Value Threshold Converged? Maximum Force 0.006225 0.000450 NO RMS Force 0.001741 0.000300 NO Maximum Displacement 0.104896 0.001800 NO RMS Displacement 0.029557 0.001200 NO Predicted change in Energy=-1.751947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.306482 -0.618579 -0.405357 2 6 0 -1.250900 0.776183 -0.465148 3 6 0 -0.018870 1.404876 -0.278226 4 6 0 0.985757 0.822671 0.656168 5 6 0 0.775717 -0.660197 0.925240 6 6 0 -0.137293 -1.302695 -0.060998 7 1 0 0.097398 2.474748 -0.516604 8 1 0 2.026230 0.954576 0.256303 9 1 0 1.763576 -1.190636 0.960327 10 1 0 -0.069560 -2.397401 -0.151695 11 1 0 -2.120577 1.355018 -0.810468 12 1 0 -2.194638 -1.160910 -0.756699 13 1 0 0.310743 -0.791530 1.943169 14 1 0 0.925855 1.388987 1.625746 15 6 0 0.799962 -0.801757 -1.942722 16 6 0 0.684878 0.589860 -2.149578 17 8 0 2.972945 0.137736 -1.820785 18 1 0 0.170162 -1.568784 -2.400754 19 1 0 -0.091239 1.102376 -2.722944 20 6 0 2.054782 1.166415 -2.098407 21 8 0 2.521412 2.285748 -2.239135 22 6 0 2.251644 -1.071802 -1.730183 23 8 0 2.917330 -2.074539 -1.528043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397149 0.000000 3 C 2.401766 1.395742 0.000000 4 C 2.908333 2.502428 1.490412 0.000000 5 C 2.471391 2.846672 2.518774 1.521649 0.000000 6 C 1.397713 2.392737 2.718852 2.508536 1.489650 7 H 3.398812 2.169258 1.102256 2.212223 3.516661 8 H 3.744273 3.360342 2.161232 1.122441 2.149128 9 H 3.408461 3.871360 3.383461 2.179661 1.121812 10 H 2.181405 3.400801 3.804719 3.483561 2.211822 11 H 2.173004 1.100288 2.168626 3.476165 3.932211 12 H 1.098355 2.174389 3.397964 4.005708 3.450020 13 H 2.856730 3.270542 3.141248 2.172017 1.126778 14 H 3.624780 3.079875 2.125528 1.124448 2.170807 15 C 2.614222 2.979792 2.882753 3.070427 2.871556 16 C 2.910008 2.572792 2.159044 2.831420 3.320451 17 O 4.570443 4.481767 3.596678 3.248592 3.606266 18 H 2.658002 3.356316 3.658348 3.965983 3.500637 19 H 3.132046 2.559074 2.464425 3.557605 4.143371 20 C 4.165419 3.707742 2.769468 2.974669 3.756988 21 O 5.143018 4.433527 3.327782 3.589096 4.662543 22 C 3.823720 4.157304 3.660238 3.299419 3.065786 23 O 4.606608 5.160475 4.721191 4.110423 3.550417 6 7 8 9 10 6 C 0.000000 7 H 3.812051 0.000000 8 H 3.142735 2.574626 0.000000 9 H 2.160779 4.288649 2.273010 0.000000 10 H 1.100542 4.888646 3.974235 2.460337 0.000000 11 H 3.399788 2.501912 4.300507 4.970182 4.326811 12 H 2.176412 4.304542 4.828786 4.314687 2.531975 13 H 2.116297 4.094456 2.972759 1.798885 2.666816 14 H 3.349708 2.540646 1.809672 2.792672 4.299637 15 C 2.161082 3.641825 3.069878 3.083419 2.551456 16 C 2.935966 2.562135 2.778579 3.742361 3.672116 17 O 3.852957 3.928267 2.424416 3.310850 4.297629 18 H 2.374824 4.461553 4.107589 3.738827 2.408805 19 H 3.587819 2.605173 3.658064 4.718552 4.342836 20 C 3.879786 2.836403 2.364392 3.872511 4.582935 21 O 4.968896 2.979711 2.871312 4.784989 5.744774 22 C 2.923442 4.323373 2.846602 2.737001 3.104323 23 O 3.475441 5.447112 3.626774 2.881738 3.304555 11 12 13 14 15 11 H 0.000000 12 H 2.517591 0.000000 13 H 4.254585 3.701711 0.000000 14 H 3.900903 4.681399 2.287744 0.000000 15 C 3.803055 3.240875 3.916579 4.189174 0.000000 16 C 3.201446 3.646494 4.335757 3.866490 1.411606 17 O 5.333524 5.433477 4.702999 4.199379 2.370521 18 H 4.040434 2.908875 4.415150 5.052938 1.093056 19 H 2.799930 3.662359 5.051839 4.475236 2.242478 20 C 4.373554 5.027344 4.817629 3.897862 2.339340 21 O 4.945241 6.026458 5.643435 4.276364 3.547385 22 C 5.084451 4.552475 4.164031 4.367545 1.491803 23 O 6.136552 5.249943 4.526557 5.090026 2.505030 16 17 18 19 20 16 C 0.000000 17 O 2.355371 0.000000 18 H 2.233331 3.332292 0.000000 19 H 1.092602 3.336712 2.703189 0.000000 20 C 1.487168 1.406513 3.335344 2.235968 0.000000 21 O 2.501383 2.234470 4.517955 2.908675 1.220842 22 C 2.322018 1.411193 2.242593 3.346897 2.276831 23 O 3.531171 2.232253 2.926490 4.535644 3.401924 21 22 23 21 O 0.000000 22 C 3.406604 0.000000 23 O 4.435596 1.220443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341053 0.327066 -0.819707 2 6 0 2.154549 -1.031937 -0.554467 3 6 0 1.157892 -1.406414 0.348050 4 6 0 0.839020 -0.537162 1.515975 5 6 0 1.272914 0.909595 1.331459 6 6 0 1.581786 1.243718 -0.086997 7 1 0 0.851640 -2.462373 0.426328 8 1 0 -0.263475 -0.540272 1.726613 9 1 0 0.493887 1.602772 1.745085 10 1 0 1.561664 2.310859 -0.355326 11 1 0 2.667250 -1.794183 -1.160066 12 1 0 2.953147 0.654398 -1.670929 13 1 0 2.210169 1.096078 1.928455 14 1 0 1.353123 -0.967653 2.418615 15 6 0 -0.236769 0.660631 -1.098502 16 6 0 -0.355093 -0.744909 -1.042906 17 8 0 -2.090153 0.137004 0.283582 18 1 0 0.117643 1.237298 -1.956766 19 1 0 -0.035943 -1.457382 -1.807304 20 6 0 -1.535738 -1.063184 -0.196473 21 8 0 -2.092126 -2.093422 0.149211 22 6 0 -1.336835 1.204307 -0.250123 23 8 0 -1.718443 2.325192 0.045638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228413 0.8714844 0.6708148 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.1775977333 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.701720 Diff= 0.837D+01 RMSDP= 0.188D+00. It= 2 PL= 0.513D-01 DiagD=T ESCF= -0.298920 Diff=-0.130D+02 RMSDP= 0.523D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.199976 Diff=-0.901D+00 RMSDP= 0.243D-02. It= 4 PL= 0.421D-02 DiagD=F ESCF= -1.340066 Diff=-0.140D+00 RMSDP= 0.324D-03. It= 5 PL= 0.185D-02 DiagD=F ESCF= -1.301075 Diff= 0.390D-01 RMSDP= 0.150D-03. It= 6 PL= 0.850D-03 DiagD=F ESCF= -1.301576 Diff=-0.500D-03 RMSDP= 0.175D-03. It= 7 PL= 0.173D-03 DiagD=F ESCF= -1.301990 Diff=-0.414D-03 RMSDP= 0.344D-04. It= 8 PL= 0.141D-03 DiagD=F ESCF= -1.301822 Diff= 0.168D-03 RMSDP= 0.257D-04. It= 9 PL= 0.972D-04 DiagD=F ESCF= -1.301832 Diff=-0.104D-04 RMSDP= 0.552D-04. It= 10 PL= 0.161D-04 DiagD=F ESCF= -1.301863 Diff=-0.303D-04 RMSDP= 0.612D-05. It= 11 PL= 0.174D-04 DiagD=F ESCF= -1.301845 Diff= 0.172D-04 RMSDP= 0.462D-05. 3-point extrapolation. It= 12 PL= 0.121D-04 DiagD=F ESCF= -1.301846 Diff=-0.334D-06 RMSDP= 0.112D-04. It= 13 PL= 0.449D-04 DiagD=F ESCF= -1.301846 Diff=-0.171D-06 RMSDP= 0.539D-05. It= 14 PL= 0.130D-04 DiagD=F ESCF= -1.301846 Diff= 0.337D-06 RMSDP= 0.410D-05. It= 15 PL= 0.998D-05 DiagD=F ESCF= -1.301846 Diff=-0.263D-06 RMSDP= 0.126D-04. It= 16 PL= 0.136D-05 DiagD=F ESCF= -1.301847 Diff=-0.142D-05 RMSDP= 0.164D-06. It= 17 PL= 0.103D-05 DiagD=F ESCF= -1.301846 Diff= 0.106D-05 RMSDP= 0.119D-06. It= 18 PL= 0.483D-06 DiagD=F ESCF= -1.301846 Diff=-0.229D-09 RMSDP= 0.142D-06. It= 19 PL= 0.196D-06 DiagD=F ESCF= -1.301846 Diff=-0.245D-09 RMSDP= 0.436D-07. Energy= -0.047842902667 NIter= 20. Dipole moment= 2.116413 -0.157408 -0.666358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000765950 0.002558731 0.002367282 2 6 -0.004612766 -0.002416699 0.000727238 3 6 0.001093375 -0.002106001 -0.002436129 4 6 -0.000214457 -0.002164838 0.000791734 5 6 0.000038363 -0.000851719 0.000255996 6 6 0.000875228 0.002516806 -0.001940558 7 1 0.000666807 0.000140402 0.000592466 8 1 0.001078445 0.004269075 0.000632122 9 1 0.000670172 0.000029284 -0.001922584 10 1 -0.000464475 -0.000299612 -0.000031659 11 1 0.000143123 -0.000626310 -0.000666377 12 1 -0.000513187 0.000219800 0.000067751 13 1 0.000012281 -0.000135519 -0.000065608 14 1 0.000318154 0.000140285 -0.000080455 15 6 0.003336735 -0.001600717 -0.000587417 16 6 0.000225322 0.005100990 0.001660792 17 8 0.000470779 -0.002144649 -0.000005221 18 1 -0.000086745 -0.000149888 -0.000591433 19 1 -0.000804293 -0.001129608 -0.000071320 20 6 -0.000323674 0.000701366 -0.000468763 21 8 -0.000055025 -0.000327375 0.000143993 22 6 -0.000657942 -0.002133569 0.000737171 23 8 -0.000430270 0.000409765 0.000890979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005100990 RMS 0.001488940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006469131 RMS 0.001583051 Search for a saddle point. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 Eigenvalues --- -0.07039 0.00165 0.00461 0.01262 0.01437 Eigenvalues --- 0.01691 0.02045 0.02365 0.02594 0.02849 Eigenvalues --- 0.02977 0.03373 0.03906 0.04152 0.04322 Eigenvalues --- 0.04794 0.05254 0.06701 0.07031 0.08201 Eigenvalues --- 0.08426 0.08911 0.08988 0.09724 0.10437 Eigenvalues --- 0.10705 0.11075 0.11822 0.12417 0.13380 Eigenvalues --- 0.15132 0.17147 0.19661 0.20284 0.21261 Eigenvalues --- 0.23222 0.28030 0.29326 0.31308 0.31749 Eigenvalues --- 0.32580 0.32987 0.33161 0.35318 0.35807 Eigenvalues --- 0.36033 0.37072 0.37323 0.37973 0.39522 Eigenvalues --- 0.40855 0.42653 0.44020 0.49299 0.54675 Eigenvalues --- 0.63828 0.66943 0.73029 0.81261 0.97261 Eigenvalues --- 1.19205 1.20515 2.966431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14673 0.09637 0.00955 0.04905 0.13966 R6 R7 R8 R9 R10 1 0.00099 -0.16413 0.04414 0.01721 -0.02642 R11 R12 R13 R14 R15 1 0.02472 -0.00402 0.01900 0.00363 -0.00008 R16 R17 R18 R19 R20 1 0.00884 -0.05026 0.20124 0.01258 -0.03146 R21 R22 R23 R24 R25 1 0.01089 0.01127 -0.01570 -0.00178 0.00063 R26 A1 A2 A3 A4 1 0.00727 -0.01913 -0.01393 0.03177 0.02744 A5 A6 A7 A8 A9 1 -0.11436 0.05099 -0.10209 0.05165 0.03875 A10 A11 A12 A13 A14 1 0.04555 -0.03834 -0.06084 -0.04860 0.00354 A15 A16 A17 A18 A19 1 0.02835 -0.01669 0.04993 -0.01416 -0.06634 A20 A21 A22 A23 A24 1 -0.00285 0.04944 0.02475 0.01175 -0.01226 A25 A26 A27 A28 A29 1 0.04216 -0.04411 -0.03455 -0.09334 -0.02601 A30 A31 A32 A33 A34 1 0.01281 -0.11084 -0.03709 -0.01644 0.02748 A35 A36 A37 A38 A39 1 -0.07072 0.01101 -0.01113 0.00012 0.02141 A40 A41 D1 D2 D3 1 -0.00264 -0.02002 0.02583 -0.04889 0.06526 D4 D5 D6 D7 D8 1 -0.00946 0.14447 0.06975 0.12517 0.02425 D9 D10 D11 D12 D13 1 0.08193 -0.01899 0.11867 0.01775 0.09808 D14 D15 D16 D17 D18 1 0.14795 0.11133 -0.19454 -0.01758 -0.12139 D19 D20 D21 D22 D23 1 0.05557 0.20011 0.14643 0.14817 0.03315 D24 D25 D26 D27 D28 1 -0.02053 -0.01880 -0.05902 -0.07752 -0.06513 D29 D30 D31 D32 D33 1 -0.01900 -0.03750 -0.02511 -0.01957 -0.03807 D34 D35 D36 D37 D38 1 -0.02568 -0.10963 -0.00990 -0.07537 0.02437 D39 D40 D41 D42 D43 1 -0.08044 0.01930 -0.08752 0.25490 -0.26163 D44 D45 D46 D47 D48 1 0.08079 0.06922 0.28186 -0.04192 0.02083 D49 D50 D51 D52 D53 1 -0.24386 -0.18111 -0.09523 -0.09662 0.24902 D54 D55 D56 D57 D58 1 0.24764 0.06914 0.07023 -0.01758 -0.06700 RFO step: Lambda0=1.889507045D-04 Lambda=-2.27634712D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.03324709 RMS(Int)= 0.00050709 Iteration 2 RMS(Cart)= 0.00079171 RMS(Int)= 0.00007866 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64023 -0.00373 0.00000 -0.00481 -0.00473 2.63550 R2 2.64129 -0.00019 0.00000 -0.00226 -0.00222 2.63908 R3 2.07559 0.00028 0.00000 0.00003 0.00003 2.07562 R4 5.02290 -0.00061 0.00000 0.08114 0.08110 5.10400 R5 2.63757 0.00107 0.00000 -0.00624 -0.00621 2.63136 R6 2.07924 -0.00023 0.00000 -0.00092 -0.00092 2.07832 R7 4.83595 0.00130 0.00000 0.06503 0.06506 4.90101 R8 2.81647 0.00013 0.00000 -0.00195 -0.00198 2.81449 R9 2.08296 0.00008 0.00000 0.00020 0.00020 2.08316 R10 2.87550 0.00123 0.00000 0.00018 0.00011 2.87561 R11 2.12111 0.00101 0.00000 -0.00425 -0.00424 2.11686 R12 2.12490 -0.00002 0.00000 0.00153 0.00153 2.12643 R13 2.81503 0.00060 0.00000 -0.00050 -0.00054 2.81449 R14 2.11992 0.00052 0.00000 0.00001 0.00001 2.11993 R15 2.12930 -0.00005 0.00000 0.00027 0.00027 2.12957 R16 2.07972 0.00027 0.00000 0.00066 0.00066 2.08039 R17 4.58148 -0.00042 0.00000 0.09508 0.09509 4.67657 R18 2.66755 0.00213 0.00000 -0.00820 -0.00817 2.65938 R19 2.06558 0.00106 0.00000 0.01374 0.01374 2.07932 R20 2.81910 -0.00127 0.00000 0.00247 0.00248 2.82158 R21 2.06472 -0.00018 0.00000 -0.00048 -0.00049 2.06423 R22 2.81034 0.00050 0.00000 0.00139 0.00140 2.81174 R23 2.65792 0.00217 0.00000 0.00208 0.00205 2.65997 R24 2.66677 -0.00094 0.00000 -0.00052 -0.00055 2.66622 R25 2.30706 -0.00034 0.00000 0.00005 0.00005 2.30710 R26 2.30630 -0.00042 0.00000 0.00001 0.00001 2.30632 A1 2.05543 0.00031 0.00000 0.00474 0.00460 2.06003 A2 2.10761 -0.00209 0.00000 0.00067 0.00070 2.10831 A3 1.87827 0.00225 0.00000 -0.00924 -0.00915 1.86912 A4 2.11011 0.00154 0.00000 -0.00645 -0.00636 2.10375 A5 1.09872 -0.00495 0.00000 -0.01814 -0.01811 1.08062 A6 1.60338 0.00193 0.00000 0.01741 0.01738 1.62076 A7 2.07037 -0.00008 0.00000 -0.00164 -0.00168 2.06869 A8 2.10269 -0.00032 0.00000 -0.00235 -0.00232 2.10037 A9 2.09759 0.00037 0.00000 0.00372 0.00374 2.10133 A10 2.09787 0.00173 0.00000 -0.00226 -0.00249 2.09538 A11 2.09595 -0.00042 0.00000 0.00662 0.00662 2.10257 A12 2.03045 -0.00129 0.00000 0.00307 0.00307 2.03352 A13 1.98067 -0.00196 0.00000 0.00268 0.00235 1.98302 A14 1.93434 -0.00150 0.00000 0.00078 0.00083 1.93517 A15 1.88383 0.00115 0.00000 -0.00867 -0.00858 1.87525 A16 1.88123 0.00343 0.00000 0.00784 0.00791 1.88914 A17 1.90813 0.00045 0.00000 -0.00502 -0.00495 1.90318 A18 1.87274 -0.00160 0.00000 0.00230 0.00228 1.87502 A19 1.96909 0.00040 0.00000 0.00320 0.00288 1.97197 A20 1.92279 -0.00007 0.00000 0.00427 0.00435 1.92714 A21 1.90741 -0.00026 0.00000 -0.00460 -0.00451 1.90290 A22 1.93530 -0.00010 0.00000 -0.00026 -0.00017 1.93513 A23 1.87016 -0.00060 0.00000 -0.00031 -0.00023 1.86993 A24 1.85461 0.00062 0.00000 -0.00294 -0.00297 1.85163 A25 2.05409 0.00054 0.00000 0.00186 0.00172 2.05582 A26 2.11535 -0.00037 0.00000 -0.00367 -0.00362 2.11173 A27 2.03293 0.00003 0.00000 -0.00125 -0.00118 2.03175 A28 2.19372 0.00376 0.00000 0.02751 0.02761 2.22133 A29 1.85320 0.00179 0.00000 0.00592 0.00594 1.85914 A30 2.08675 -0.00457 0.00000 -0.02863 -0.02870 2.05805 A31 2.21086 -0.00071 0.00000 0.01137 0.01119 2.22205 A32 1.87764 -0.00192 0.00000 -0.00311 -0.00330 1.87434 A33 2.08349 0.00228 0.00000 0.00742 0.00725 2.09075 A34 1.88165 0.00041 0.00000 -0.00069 -0.00088 1.88077 A35 1.32293 0.00170 0.00000 -0.00575 -0.00589 1.31704 A36 1.90135 0.00017 0.00000 0.00229 0.00220 1.90356 A37 2.35120 0.00002 0.00000 -0.00136 -0.00132 2.34989 A38 2.03063 -0.00019 0.00000 -0.00093 -0.00089 2.02974 A39 1.91037 -0.00048 0.00000 -0.00345 -0.00355 1.90682 A40 2.35055 0.00011 0.00000 0.00110 0.00114 2.35169 A41 2.02200 0.00037 0.00000 0.00223 0.00227 2.02427 D1 0.08202 -0.00161 0.00000 -0.01893 -0.01896 0.06305 D2 3.05447 -0.00175 0.00000 -0.02034 -0.02035 3.03412 D3 -2.90919 0.00000 0.00000 -0.01066 -0.01067 -2.91986 D4 0.06326 -0.00014 0.00000 -0.01206 -0.01205 0.05121 D5 -1.10761 0.00299 0.00000 0.00515 0.00515 -1.10246 D6 1.86484 0.00285 0.00000 0.00374 0.00376 1.86861 D7 0.60794 0.00028 0.00000 0.00525 0.00523 0.61317 D8 -2.96947 0.00080 0.00000 -0.00280 -0.00280 -2.97227 D9 -2.68426 -0.00165 0.00000 -0.00239 -0.00241 -2.68667 D10 0.02151 -0.00114 0.00000 -0.01045 -0.01043 0.01107 D11 2.29421 0.00056 0.00000 -0.01669 -0.01678 2.27742 D12 -1.28320 0.00108 0.00000 -0.02474 -0.02481 -1.30801 D13 0.81865 0.00523 0.00000 -0.00605 -0.00598 0.81267 D14 -1.14920 0.00647 0.00000 -0.01294 -0.01303 -1.16223 D15 2.96846 0.00431 0.00000 -0.00063 -0.00058 2.96788 D16 -0.58871 0.00084 0.00000 -0.00367 -0.00361 -0.59232 D17 2.92800 0.00108 0.00000 -0.02707 -0.02706 2.90093 D18 2.72152 0.00104 0.00000 -0.00167 -0.00162 2.71990 D19 -0.04496 0.00128 0.00000 -0.02506 -0.02507 -0.07003 D20 0.37516 0.00021 0.00000 0.03962 0.03963 0.41479 D21 2.49474 0.00217 0.00000 0.05231 0.05227 2.54700 D22 -1.74240 0.00008 0.00000 0.05038 0.05039 -1.69201 D23 -3.12798 0.00013 0.00000 0.06297 0.06298 -3.06500 D24 -1.00840 0.00209 0.00000 0.07566 0.07562 -0.93278 D25 1.03765 0.00001 0.00000 0.07372 0.07375 1.11139 D26 0.27211 -0.00129 0.00000 -0.04948 -0.04950 0.22261 D27 2.44524 -0.00118 0.00000 -0.04421 -0.04423 2.40101 D28 -1.80646 -0.00062 0.00000 -0.04800 -0.04798 -1.85444 D29 -1.87692 -0.00057 0.00000 -0.05797 -0.05797 -1.93489 D30 0.29621 -0.00046 0.00000 -0.05270 -0.05271 0.24351 D31 2.32770 0.00010 0.00000 -0.05649 -0.05646 2.27124 D32 2.37599 -0.00080 0.00000 -0.06234 -0.06238 2.31362 D33 -1.73406 -0.00069 0.00000 -0.05707 -0.05711 -1.79117 D34 0.29743 -0.00013 0.00000 -0.06087 -0.06086 0.23657 D35 -0.77108 0.00098 0.00000 0.03281 0.03282 -0.73826 D36 2.78575 0.00060 0.00000 0.04114 0.04113 2.82688 D37 -2.93735 0.00085 0.00000 0.02501 0.02504 -2.91231 D38 0.61948 0.00046 0.00000 0.03334 0.03336 0.65284 D39 1.32897 0.00050 0.00000 0.02883 0.02880 1.35777 D40 -1.39738 0.00012 0.00000 0.03715 0.03712 -1.36026 D41 0.09527 0.00113 0.00000 0.02715 0.02708 0.12234 D42 -2.54615 0.00125 0.00000 -0.00686 -0.00706 -2.55321 D43 2.66508 0.00110 0.00000 0.02415 0.02431 2.68939 D44 0.02366 0.00122 0.00000 -0.00985 -0.00983 0.01383 D45 -1.38613 0.00102 0.00000 -0.02061 -0.02063 -1.40676 D46 2.39580 -0.00126 0.00000 -0.03051 -0.03036 2.36544 D47 -0.00730 -0.00133 0.00000 -0.00978 -0.00979 -0.01709 D48 -3.12210 -0.00184 0.00000 -0.00373 -0.00371 -3.12581 D49 2.60461 0.00174 0.00000 0.00857 0.00848 2.61309 D50 -0.51019 0.00124 0.00000 0.01462 0.01456 -0.49564 D51 -0.03281 -0.00071 0.00000 0.02648 0.02646 -0.00636 D52 3.10939 -0.00052 0.00000 0.02139 0.02139 3.13077 D53 -2.71725 0.00029 0.00000 -0.00624 -0.00627 -2.72352 D54 0.42496 0.00048 0.00000 -0.01133 -0.01134 0.41361 D55 0.02789 -0.00008 0.00000 -0.03231 -0.03233 -0.00444 D56 -3.11419 -0.00023 0.00000 -0.02827 -0.02831 3.14069 D57 -0.01316 0.00087 0.00000 0.02633 0.02628 0.01313 D58 3.10727 0.00127 0.00000 0.02155 0.02148 3.12875 Item Value Threshold Converged? Maximum Force 0.006469 0.000450 NO RMS Force 0.001583 0.000300 NO Maximum Displacement 0.138288 0.001800 NO RMS Displacement 0.033397 0.001200 NO Predicted change in Energy=-8.927969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320192 -0.617996 -0.378880 2 6 0 -1.271188 0.773788 -0.453531 3 6 0 -0.041862 1.405871 -0.285734 4 6 0 0.968756 0.835768 0.647989 5 6 0 0.796629 -0.655669 0.896130 6 6 0 -0.143300 -1.300127 -0.062735 7 1 0 0.082969 2.466760 -0.558012 8 1 0 2.007580 1.010195 0.266862 9 1 0 1.792816 -1.171422 0.887148 10 1 0 -0.083966 -2.396360 -0.144719 11 1 0 -2.147218 1.342909 -0.797376 12 1 0 -2.213076 -1.167637 -0.706096 13 1 0 0.374386 -0.809874 1.929512 14 1 0 0.871908 1.384246 1.625743 15 6 0 0.801088 -0.789938 -1.954999 16 6 0 0.705430 0.599006 -2.160263 17 8 0 2.987625 0.110083 -1.819669 18 1 0 0.179678 -1.575278 -2.410867 19 1 0 -0.064491 1.134049 -2.720766 20 6 0 2.082578 1.156458 -2.079125 21 8 0 2.563902 2.273027 -2.189202 22 6 0 2.246424 -1.086815 -1.726399 23 8 0 2.892358 -2.100679 -1.515803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394646 0.000000 3 C 2.395588 1.392453 0.000000 4 C 2.899512 2.496905 1.489364 0.000000 5 C 2.471436 2.853208 2.519884 1.521705 0.000000 6 C 1.396540 2.392901 2.717065 2.510746 1.489366 7 H 3.393621 2.170439 1.102362 2.213411 3.517584 8 H 3.760592 3.365289 2.159197 1.120195 2.153482 9 H 3.405866 3.869029 3.374038 2.182908 1.121816 10 H 2.178454 3.399220 3.805077 3.490453 2.211067 11 H 2.168930 1.099798 2.167548 3.472112 3.940622 12 H 1.098371 2.172573 3.393202 3.996403 3.447834 13 H 2.870032 3.300726 3.160713 2.168805 1.126920 14 H 3.582288 3.047770 2.118770 1.125260 2.167777 15 C 2.648309 2.998995 2.884196 3.073529 2.854292 16 C 2.959318 2.617346 2.173323 2.830490 3.305157 17 O 4.600354 4.521540 3.634530 3.269829 3.572450 18 H 2.700920 3.384418 3.667767 3.973964 3.487483 19 H 3.182904 2.593503 2.450261 3.536252 4.126324 20 C 4.197423 3.746563 2.791361 2.963206 3.713436 21 O 5.169281 4.468577 3.341430 3.558069 4.606494 22 C 3.841399 4.177994 3.677669 3.311568 3.027450 23 O 4.608309 5.169728 4.734829 4.123707 3.506787 6 7 8 9 10 6 C 0.000000 7 H 3.806039 0.000000 8 H 3.173721 2.550711 0.000000 9 H 2.160413 4.271818 2.278230 0.000000 10 H 1.100894 4.883503 4.018529 2.467292 0.000000 11 H 3.397208 2.508798 4.301818 4.968234 4.320312 12 H 2.171507 4.301464 4.848045 4.311103 2.521510 13 H 2.115986 4.124200 2.957089 1.796993 2.651313 14 H 3.329784 2.561844 1.810033 2.815144 4.282664 15 C 2.175505 3.615709 3.103671 3.034280 2.577018 16 C 2.954094 2.538340 2.784889 3.688297 3.695643 17 O 3.857227 3.947497 2.474733 3.224388 4.303764 18 H 2.386158 4.447526 4.146822 3.693537 2.424688 19 H 3.605073 2.544675 3.637958 4.667101 4.370375 20 C 3.880099 2.833569 2.351738 3.781767 4.588938 21 O 4.961676 2.975457 2.817178 4.682172 5.744065 22 C 2.919599 4.321292 2.903031 2.653968 3.106016 23 O 3.459408 5.447157 3.693002 2.801193 3.290259 11 12 13 14 15 11 H 0.000000 12 H 2.513068 0.000000 13 H 4.292887 3.710713 0.000000 14 H 3.871477 4.633218 2.270235 0.000000 15 C 3.818590 3.284448 3.907928 4.189726 0.000000 16 C 3.247837 3.708545 4.338294 3.870162 1.407285 17 O 5.378805 5.469909 4.661727 4.239175 2.368395 18 H 4.066154 2.966089 4.411649 5.052938 1.100329 19 H 2.842675 3.738057 5.059302 4.453266 2.244404 20 C 4.423665 5.073388 4.780539 3.904312 2.333685 21 O 4.999695 6.071020 5.591249 4.266917 3.541768 22 C 5.105950 4.575444 4.116663 4.385464 1.493115 23 O 6.145873 5.252775 4.458313 5.108447 2.506859 16 17 18 19 20 16 C 0.000000 17 O 2.358699 0.000000 18 H 2.250939 3.327840 0.000000 19 H 1.092342 3.343036 2.737901 0.000000 20 C 1.487909 1.407597 3.345663 2.241006 0.000000 21 O 2.501420 2.234820 4.532450 2.913465 1.220866 22 C 2.324843 1.410902 2.231262 3.355790 2.276738 23 O 3.533593 2.233580 2.904448 4.545146 3.403236 21 22 23 21 O 0.000000 22 C 3.406393 0.000000 23 O 4.437414 1.220451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.367732 0.368682 -0.780508 2 6 0 2.196525 -0.996754 -0.553987 3 6 0 1.189390 -1.405292 0.316473 4 6 0 0.841120 -0.569558 1.499039 5 6 0 1.213250 0.897326 1.339799 6 6 0 1.567498 1.258733 -0.060953 7 1 0 0.873481 -2.460896 0.349699 8 1 0 -0.254852 -0.630988 1.722443 9 1 0 0.389888 1.554105 1.726049 10 1 0 1.546282 2.330789 -0.310381 11 1 0 2.732473 -1.733597 -1.169923 12 1 0 2.999750 0.727193 -1.604184 13 1 0 2.115081 1.118984 1.978169 14 1 0 1.390029 -0.993513 2.385137 15 6 0 -0.245268 0.655973 -1.101811 16 6 0 -0.359543 -0.745983 -1.058100 17 8 0 -2.105682 0.127577 0.265286 18 1 0 0.103811 1.270123 -1.945426 19 1 0 -0.023378 -1.461559 -1.811861 20 6 0 -1.532776 -1.070105 -0.202331 21 8 0 -2.074126 -2.104310 0.155264 22 6 0 -1.345329 1.198397 -0.250321 23 8 0 -1.723711 2.318088 0.054011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2260375 0.8691984 0.6679649 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.9683415326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.632247 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.321973 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.217198 Diff=-0.895D+00 RMSDP= 0.242D-02. It= 4 PL= 0.332D-02 DiagD=F ESCF= -1.355944 Diff=-0.139D+00 RMSDP= 0.335D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.317461 Diff= 0.385D-01 RMSDP= 0.163D-03. It= 6 PL= 0.687D-03 DiagD=F ESCF= -1.318025 Diff=-0.564D-03 RMSDP= 0.198D-03. It= 7 PL= 0.157D-03 DiagD=F ESCF= -1.318535 Diff=-0.510D-03 RMSDP= 0.457D-04. It= 8 PL= 0.133D-03 DiagD=F ESCF= -1.318354 Diff= 0.181D-03 RMSDP= 0.346D-04. 3-point extrapolation. It= 9 PL= 0.924D-04 DiagD=F ESCF= -1.318373 Diff=-0.187D-04 RMSDP= 0.833D-04. It= 10 PL= 0.343D-03 DiagD=F ESCF= -1.318382 Diff=-0.977D-05 RMSDP= 0.404D-04. It= 11 PL= 0.101D-03 DiagD=F ESCF= -1.318363 Diff= 0.192D-04 RMSDP= 0.307D-04. It= 12 PL= 0.765D-04 DiagD=F ESCF= -1.318378 Diff=-0.147D-04 RMSDP= 0.939D-04. It= 13 PL= 0.105D-04 DiagD=F ESCF= -1.318457 Diff=-0.790D-04 RMSDP= 0.124D-05. It= 14 PL= 0.845D-05 DiagD=F ESCF= -1.318398 Diff= 0.590D-04 RMSDP= 0.821D-06. It= 15 PL= 0.402D-05 DiagD=F ESCF= -1.318398 Diff=-0.107D-07 RMSDP= 0.877D-06. It= 16 PL= 0.111D-05 DiagD=F ESCF= -1.318398 Diff=-0.933D-08 RMSDP= 0.253D-06. It= 17 PL= 0.856D-06 DiagD=F ESCF= -1.318398 Diff= 0.222D-08 RMSDP= 0.189D-06. It= 18 PL= 0.606D-06 DiagD=F ESCF= -1.318398 Diff=-0.542D-09 RMSDP= 0.436D-06. It= 19 PL= 0.876D-07 DiagD=F ESCF= -1.318398 Diff=-0.186D-08 RMSDP= 0.392D-07. Energy= -0.048451186041 NIter= 20. Dipole moment= 2.082649 -0.136588 -0.694387 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001726144 -0.004680534 0.000840901 2 6 -0.002824882 0.002745674 -0.000926818 3 6 0.001256628 0.000148481 -0.001226174 4 6 -0.001120356 -0.001672427 0.001742664 5 6 -0.000098405 -0.001183316 0.000463368 6 6 -0.001730647 0.003002614 0.001399776 7 1 -0.000009314 0.000457433 0.001925211 8 1 0.002045534 0.003916930 0.000517122 9 1 0.000791851 0.000202374 -0.002107345 10 1 0.000167642 0.000118927 -0.000820855 11 1 -0.000134412 -0.000146433 -0.000753904 12 1 -0.000923460 0.000315590 -0.000208391 13 1 -0.000103279 -0.000317657 -0.000014711 14 1 0.000901504 0.000299319 -0.000089583 15 6 0.001882717 -0.007033753 -0.004780023 16 6 -0.000439732 0.000874556 0.001714258 17 8 -0.000359765 -0.001303799 0.001163369 18 1 0.000403175 0.005021103 0.001831654 19 1 -0.000464055 -0.001415863 -0.000319236 20 6 0.000169876 0.001027898 -0.001234581 21 8 -0.000169230 -0.000595787 0.000028242 22 6 -0.000344095 -0.000543979 0.000081844 23 8 -0.000623440 0.000762648 0.000773212 ------------------------------------------------------------------- Cartesian Forces: Max 0.007033753 RMS 0.001781147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007084694 RMS 0.001458645 Search for a saddle point. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 Eigenvalues --- -0.07179 -0.00205 0.00403 0.01319 0.01456 Eigenvalues --- 0.01690 0.02161 0.02403 0.02613 0.02875 Eigenvalues --- 0.03059 0.03366 0.03909 0.04147 0.04318 Eigenvalues --- 0.04795 0.05252 0.06727 0.07036 0.08251 Eigenvalues --- 0.08428 0.08927 0.09114 0.09729 0.10421 Eigenvalues --- 0.10764 0.11108 0.11844 0.12423 0.13361 Eigenvalues --- 0.15126 0.17148 0.19822 0.20433 0.21129 Eigenvalues --- 0.23292 0.28028 0.29332 0.31322 0.31756 Eigenvalues --- 0.32599 0.33037 0.33166 0.35272 0.35799 Eigenvalues --- 0.36032 0.37098 0.37322 0.38017 0.39501 Eigenvalues --- 0.40861 0.42655 0.44026 0.49251 0.54695 Eigenvalues --- 0.64011 0.66754 0.73006 0.81342 0.97777 Eigenvalues --- 1.19209 1.20523 2.968871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15026 0.09843 0.00930 0.01688 0.14135 R6 R7 R8 R9 R10 1 0.00072 -0.18141 0.04475 0.01744 -0.02758 R11 R12 R13 R14 R15 1 0.02563 -0.00432 0.01920 0.00343 -0.00015 R16 R17 R18 R19 R20 1 0.00869 -0.07981 0.20461 0.01555 -0.03328 R21 R22 R23 R24 R25 1 0.01111 0.01118 -0.01582 -0.00100 0.00064 R26 A1 A2 A3 A4 1 0.00740 -0.01907 -0.01317 0.03272 0.02635 A5 A6 A7 A8 A9 1 -0.11235 0.04731 -0.10285 0.05275 0.03804 A10 A11 A12 A13 A14 1 0.04601 -0.03912 -0.05930 -0.05085 0.00624 A15 A16 A17 A18 A19 1 0.02949 -0.01934 0.05263 -0.01514 -0.06791 A20 A21 A22 A23 A24 1 -0.00227 0.04941 0.02443 0.01301 -0.01177 A25 A26 A27 A28 A29 1 0.04204 -0.04468 -0.03376 -0.09232 -0.02609 A30 A31 A32 A33 A34 1 0.01575 -0.10825 -0.03607 -0.01179 0.02954 A35 A36 A37 A38 A39 1 -0.06397 0.01081 -0.01109 0.00027 0.02102 A40 A41 D1 D2 D3 1 -0.00205 -0.02042 0.03192 -0.04427 0.07129 D4 D5 D6 D7 D8 1 -0.00489 0.14714 0.07095 0.12428 0.02555 D9 D10 D11 D12 D13 1 0.08128 -0.01745 0.11943 0.02070 0.09675 D14 D15 D16 D17 D18 1 0.14508 0.11017 -0.19280 -0.00904 -0.11804 D19 D20 D21 D22 D23 1 0.06572 0.18853 0.13101 0.13361 0.01469 D24 D25 D26 D27 D28 1 -0.04282 -0.04022 -0.04075 -0.06111 -0.04775 D29 D30 D31 D32 D33 1 0.00049 -0.01987 -0.00651 0.00065 -0.01971 D34 D35 D36 D37 D38 1 -0.00635 -0.11859 -0.02043 -0.08329 0.01486 D39 D40 D41 D42 D43 1 -0.08941 0.00874 -0.09615 0.25699 -0.26999 D44 D45 D46 D47 D48 1 0.08315 0.07374 0.28152 -0.03970 0.01961 D49 D50 D51 D52 D53 1 -0.23452 -0.17521 -0.10134 -0.10378 0.25016 D54 D55 D56 D57 D58 1 0.24772 0.07572 0.07769 -0.02301 -0.06966 RFO step: Lambda0=1.416271812D-06 Lambda=-3.76609799D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.221 Iteration 1 RMS(Cart)= 0.02805349 RMS(Int)= 0.00052255 Iteration 2 RMS(Cart)= 0.00070642 RMS(Int)= 0.00014614 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00014614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63550 0.00374 0.00000 0.00712 0.00723 2.64273 R2 2.63908 -0.00152 0.00000 -0.00341 -0.00342 2.63566 R3 2.07562 0.00065 0.00000 0.00070 0.00070 2.07632 R4 5.10400 0.00047 0.00000 0.08519 0.08500 5.18900 R5 2.63136 0.00207 0.00000 -0.00479 -0.00471 2.62664 R6 2.07832 0.00027 0.00000 0.00128 0.00128 2.07960 R7 4.90101 0.00130 0.00000 0.02366 0.02388 4.92489 R8 2.81449 0.00082 0.00000 -0.00251 -0.00249 2.81200 R9 2.08316 -0.00004 0.00000 -0.00056 -0.00056 2.08260 R10 2.87561 0.00213 0.00000 0.00113 0.00106 2.87666 R11 2.11686 0.00241 0.00000 -0.00071 -0.00071 2.11615 R12 2.12643 -0.00001 0.00000 0.00066 0.00066 2.12709 R13 2.81449 0.00123 0.00000 0.00229 0.00222 2.81671 R14 2.11993 0.00063 0.00000 0.00096 0.00096 2.12089 R15 2.12957 0.00007 0.00000 -0.00060 -0.00060 2.12897 R16 2.08039 -0.00005 0.00000 0.00103 0.00103 2.08142 R17 4.67657 0.00013 0.00000 0.07945 0.07945 4.75601 R18 2.65938 -0.00143 0.00000 -0.00560 -0.00561 2.65378 R19 2.07932 -0.00708 0.00000 -0.01342 -0.01341 2.06591 R20 2.82158 -0.00144 0.00000 0.00610 0.00613 2.82771 R21 2.06423 -0.00045 0.00000 0.00169 0.00165 2.06587 R22 2.81174 0.00011 0.00000 -0.00487 -0.00487 2.80687 R23 2.65997 0.00106 0.00000 0.00113 0.00108 2.66105 R24 2.66622 -0.00070 0.00000 -0.00150 -0.00153 2.66469 R25 2.30710 -0.00061 0.00000 0.00001 0.00001 2.30712 R26 2.30632 -0.00083 0.00000 -0.00014 -0.00014 2.30618 A1 2.06003 -0.00086 0.00000 -0.00124 -0.00141 2.05862 A2 2.10831 -0.00098 0.00000 -0.00483 -0.00475 2.10357 A3 1.86912 0.00402 0.00000 -0.00458 -0.00481 1.86431 A4 2.10375 0.00183 0.00000 0.00620 0.00628 2.11003 A5 1.08062 -0.00270 0.00000 0.00116 0.00126 1.08188 A6 1.62076 -0.00070 0.00000 0.00622 0.00626 1.62702 A7 2.06869 0.00055 0.00000 -0.00033 -0.00036 2.06833 A8 2.10037 -0.00032 0.00000 -0.00383 -0.00381 2.09655 A9 2.10133 -0.00006 0.00000 0.00424 0.00425 2.10559 A10 2.09538 0.00106 0.00000 0.00297 0.00271 2.09809 A11 2.10257 0.00003 0.00000 0.00450 0.00448 2.10705 A12 2.03352 -0.00112 0.00000 0.00001 0.00000 2.03353 A13 1.98302 -0.00177 0.00000 0.00279 0.00243 1.98545 A14 1.93517 -0.00143 0.00000 -0.00128 -0.00116 1.93400 A15 1.87525 0.00137 0.00000 -0.00555 -0.00547 1.86978 A16 1.88914 0.00330 0.00000 0.00349 0.00357 1.89271 A17 1.90318 0.00004 0.00000 -0.00186 -0.00174 1.90145 A18 1.87502 -0.00156 0.00000 0.00233 0.00228 1.87730 A19 1.97197 0.00201 0.00000 0.00252 0.00205 1.97403 A20 1.92714 -0.00053 0.00000 -0.00080 -0.00065 1.92649 A21 1.90290 -0.00072 0.00000 0.00197 0.00207 1.90497 A22 1.93513 -0.00054 0.00000 -0.00471 -0.00457 1.93056 A23 1.86993 -0.00121 0.00000 0.00375 0.00389 1.87382 A24 1.85163 0.00089 0.00000 -0.00280 -0.00285 1.84878 A25 2.05582 0.00091 0.00000 0.01411 0.01382 2.06964 A26 2.11173 -0.00003 0.00000 0.00140 0.00147 2.11320 A27 2.03175 -0.00054 0.00000 -0.00866 -0.00860 2.02315 A28 2.22133 -0.00145 0.00000 -0.02204 -0.02208 2.19925 A29 1.85914 0.00132 0.00000 -0.00902 -0.00911 1.85003 A30 2.05805 0.00106 0.00000 0.00930 0.00864 2.06668 A31 2.22205 -0.00174 0.00000 0.00430 0.00407 2.22612 A32 1.87434 -0.00045 0.00000 0.00947 0.00947 1.88381 A33 2.09075 0.00212 0.00000 -0.00217 -0.00224 2.08850 A34 1.88077 0.00018 0.00000 -0.00269 -0.00275 1.87801 A35 1.31704 -0.00130 0.00000 -0.02807 -0.02864 1.28840 A36 1.90356 -0.00057 0.00000 -0.00243 -0.00246 1.90110 A37 2.34989 0.00037 0.00000 0.00293 0.00294 2.35282 A38 2.02974 0.00020 0.00000 -0.00049 -0.00048 2.02926 A39 1.90682 -0.00050 0.00000 0.00483 0.00486 1.91168 A40 2.35169 0.00017 0.00000 -0.00559 -0.00561 2.34608 A41 2.02427 0.00035 0.00000 0.00065 0.00063 2.02490 D1 0.06305 -0.00141 0.00000 -0.01465 -0.01473 0.04832 D2 3.03412 -0.00028 0.00000 -0.01373 -0.01374 3.02038 D3 -2.91986 -0.00150 0.00000 -0.01616 -0.01620 -2.93605 D4 0.05121 -0.00037 0.00000 -0.01524 -0.01521 0.03600 D5 -1.10246 -0.00005 0.00000 -0.01379 -0.01387 -1.11633 D6 1.86861 0.00108 0.00000 -0.01287 -0.01288 1.85573 D7 0.61317 -0.00105 0.00000 -0.01036 -0.01041 0.60276 D8 -2.97227 -0.00033 0.00000 0.00467 0.00473 -2.96753 D9 -2.68667 -0.00123 0.00000 -0.00990 -0.00999 -2.69666 D10 0.01107 -0.00051 0.00000 0.00513 0.00516 0.01623 D11 2.27742 0.00301 0.00000 -0.01485 -0.01504 2.26238 D12 -1.30801 0.00373 0.00000 0.00019 0.00011 -1.30791 D13 0.81267 0.00171 0.00000 0.02393 0.02391 0.83658 D14 -1.16223 0.00478 0.00000 0.02316 0.02323 -1.13901 D15 2.96788 0.00143 0.00000 0.02001 0.02003 2.98791 D16 -0.59232 0.00176 0.00000 0.00440 0.00448 -0.58784 D17 2.90093 0.00210 0.00000 -0.02015 -0.02011 2.88083 D18 2.71990 0.00066 0.00000 0.00429 0.00430 2.72420 D19 -0.07003 0.00099 0.00000 -0.02027 -0.02028 -0.09032 D20 0.41479 -0.00057 0.00000 0.03294 0.03300 0.44779 D21 2.54700 0.00138 0.00000 0.03857 0.03857 2.58557 D22 -1.69201 -0.00048 0.00000 0.03739 0.03746 -1.65454 D23 -3.06500 -0.00069 0.00000 0.05741 0.05744 -3.00756 D24 -0.93278 0.00126 0.00000 0.06304 0.06301 -0.86977 D25 1.11139 -0.00059 0.00000 0.06186 0.06190 1.17329 D26 0.22261 -0.00142 0.00000 -0.05563 -0.05560 0.16701 D27 2.40101 -0.00104 0.00000 -0.06057 -0.06059 2.34042 D28 -1.85444 -0.00068 0.00000 -0.06325 -0.06320 -1.91764 D29 -1.93489 -0.00081 0.00000 -0.05849 -0.05844 -1.99334 D30 0.24351 -0.00043 0.00000 -0.06343 -0.06344 0.18007 D31 2.27124 -0.00007 0.00000 -0.06611 -0.06605 2.20519 D32 2.31362 -0.00079 0.00000 -0.06218 -0.06218 2.25144 D33 -1.79117 -0.00042 0.00000 -0.06712 -0.06717 -1.85834 D34 0.23657 -0.00006 0.00000 -0.06980 -0.06978 0.16679 D35 -0.73826 0.00154 0.00000 0.04718 0.04717 -0.69109 D36 2.82688 0.00075 0.00000 0.03060 0.03060 2.85748 D37 -2.91231 0.00115 0.00000 0.04999 0.05004 -2.86228 D38 0.65284 0.00035 0.00000 0.03341 0.03346 0.68630 D39 1.35777 0.00106 0.00000 0.05364 0.05362 1.41139 D40 -1.36026 0.00027 0.00000 0.03707 0.03704 -1.32322 D41 0.12234 -0.00066 0.00000 0.04576 0.04564 0.16798 D42 -2.55321 -0.00116 0.00000 0.01981 0.01939 -2.53383 D43 2.68939 0.00158 0.00000 0.01090 0.01126 2.70065 D44 0.01383 0.00107 0.00000 -0.01506 -0.01498 -0.00115 D45 -1.40676 0.00123 0.00000 -0.02926 -0.02873 -1.43549 D46 2.36544 -0.00117 0.00000 0.01561 0.01595 2.38139 D47 -0.01709 -0.00062 0.00000 0.00845 0.00834 -0.00874 D48 -3.12581 -0.00115 0.00000 0.01283 0.01286 -3.11295 D49 2.61309 0.00038 0.00000 -0.03396 -0.03420 2.57889 D50 -0.49564 -0.00015 0.00000 -0.02958 -0.02969 -0.52532 D51 -0.00636 -0.00119 0.00000 0.01704 0.01703 0.01067 D52 3.13077 -0.00034 0.00000 0.01892 0.01899 -3.13343 D53 -2.72352 -0.00049 0.00000 -0.00832 -0.00844 -2.73196 D54 0.41361 0.00036 0.00000 -0.00644 -0.00648 0.40713 D55 -0.00444 0.00079 0.00000 -0.01164 -0.01157 -0.01601 D56 3.14069 0.00012 0.00000 -0.01315 -0.01313 3.12756 D57 0.01313 -0.00013 0.00000 0.00227 0.00228 0.01541 D58 3.12875 0.00028 0.00000 -0.00135 -0.00146 3.12729 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.135633 0.001800 NO RMS Displacement 0.028112 0.001200 NO Predicted change in Energy=-9.140205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325947 -0.606207 -0.373018 2 6 0 -1.272180 0.788927 -0.453248 3 6 0 -0.044719 1.416737 -0.276669 4 6 0 0.959045 0.847717 0.662986 5 6 0 0.815649 -0.652304 0.879003 6 6 0 -0.150444 -1.288836 -0.060783 7 1 0 0.095990 2.470217 -0.568089 8 1 0 2.000149 1.056513 0.307316 9 1 0 1.817638 -1.153887 0.815374 10 1 0 -0.091067 -2.385633 -0.142503 11 1 0 -2.146283 1.355849 -0.807633 12 1 0 -2.225603 -1.149383 -0.693653 13 1 0 0.441350 -0.840914 1.924736 14 1 0 0.825260 1.373399 1.649267 15 6 0 0.796375 -0.812221 -1.959030 16 6 0 0.705791 0.572266 -2.176055 17 8 0 2.982796 0.100824 -1.803422 18 1 0 0.189196 -1.580135 -2.445644 19 1 0 -0.062019 1.109549 -2.739002 20 6 0 2.073216 1.142358 -2.069524 21 8 0 2.547519 2.263551 -2.161684 22 6 0 2.245085 -1.097758 -1.716533 23 8 0 2.892039 -2.110263 -1.502984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398473 0.000000 3 C 2.396483 1.389959 0.000000 4 C 2.899721 2.495555 1.488045 0.000000 5 C 2.481151 2.865496 2.521258 1.522264 0.000000 6 C 1.394733 2.393621 2.716231 2.513894 1.490539 7 H 3.394752 2.170671 1.102064 2.211993 3.515981 8 H 3.780265 3.370192 2.156915 1.119819 2.156367 9 H 3.405048 3.864052 3.356939 2.183305 1.122326 10 H 2.178170 3.401386 3.805019 3.493723 2.206817 11 H 2.170600 1.100475 2.168456 3.473324 3.956066 12 H 1.098739 2.173444 3.393391 3.996355 3.459703 13 H 2.908281 3.353711 3.190523 2.170598 1.126601 14 H 3.554739 3.026785 2.113758 1.125608 2.167227 15 C 2.657466 3.018273 2.916510 3.107542 2.842600 16 C 2.961030 2.631991 2.209992 2.863593 3.293178 17 O 4.594693 4.516777 3.637093 3.276672 3.529749 18 H 2.745901 3.423115 3.706806 4.018795 3.508076 19 H 3.184214 2.606139 2.481481 3.561552 4.118785 20 C 4.182094 3.732148 2.788415 2.965602 3.673703 21 O 5.141845 4.436594 3.315127 3.536466 4.554927 22 C 3.846936 4.186480 3.693114 3.331798 2.996418 23 O 4.618486 5.181502 4.750592 4.144579 3.480072 6 7 8 9 10 6 C 0.000000 7 H 3.801127 0.000000 8 H 3.203312 2.527986 0.000000 9 H 2.158519 4.244075 2.275369 0.000000 10 H 1.101439 4.878053 4.052640 2.465336 0.000000 11 H 3.396398 2.515350 4.304139 4.964433 4.320301 12 H 2.173996 4.301984 4.870820 4.315666 2.527513 13 H 2.119702 4.158971 2.940431 1.795217 2.634976 14 H 3.311158 2.579053 1.811523 2.840311 4.263851 15 C 2.174159 3.633133 3.174517 2.976077 2.561826 16 C 2.944693 2.561178 2.842005 3.628286 3.676886 17 O 3.845144 3.933665 2.516774 3.128895 4.288328 18 H 2.426473 4.465339 4.220219 3.669844 2.455980 19 H 3.596238 2.566953 3.679049 4.614093 4.354189 20 C 3.858808 2.815482 2.379511 3.696038 4.565550 21 O 4.930744 2.931253 2.802233 4.590695 5.714380 22 C 2.918317 4.320645 2.965946 2.568349 3.097386 23 O 3.465745 5.447267 3.755146 2.728329 3.290237 11 12 13 14 15 11 H 0.000000 12 H 2.509078 0.000000 13 H 4.357459 3.750167 0.000000 14 H 3.855740 4.600159 2.264167 0.000000 15 C 3.832164 3.293510 3.900065 4.218718 0.000000 16 C 3.258974 3.708728 4.345514 3.910139 1.404318 17 O 5.373466 5.470102 4.609227 4.265615 2.374511 18 H 4.093598 3.014344 4.439623 5.088835 1.093230 19 H 2.852193 3.737288 5.080172 4.484840 2.244638 20 C 4.409321 5.062108 4.748733 3.929400 2.337286 21 O 4.968818 6.048630 5.547294 4.275733 3.545130 22 C 5.111790 4.586501 4.071642 4.410344 1.496361 23 O 6.154846 5.269588 4.400725 5.132657 2.506930 16 17 18 19 20 16 C 0.000000 17 O 2.354966 0.000000 18 H 2.229883 3.322992 0.000000 19 H 1.093214 3.341218 2.717273 0.000000 20 C 1.485330 1.408169 3.332111 2.237969 0.000000 21 O 2.500523 2.234996 4.518434 2.911135 1.220873 22 C 2.317232 1.410094 2.234048 3.352667 2.274260 23 O 3.525431 2.233250 2.911186 4.541079 3.401614 21 22 23 21 O 0.000000 22 C 3.404118 0.000000 23 O 4.436534 1.220377 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361639 0.417910 -0.771561 2 6 0 2.217166 -0.956118 -0.554994 3 6 0 1.225154 -1.389581 0.316790 4 6 0 0.862674 -0.570797 1.505267 5 6 0 1.157579 0.913509 1.340484 6 6 0 1.537225 1.283249 -0.052666 7 1 0 0.912624 -2.446270 0.333507 8 1 0 -0.222281 -0.690838 1.755183 9 1 0 0.283947 1.526480 1.687834 10 1 0 1.489776 2.356459 -0.295848 11 1 0 2.765647 -1.674804 -1.182452 12 1 0 2.994963 0.790572 -1.588416 13 1 0 2.018805 1.195657 2.009747 14 1 0 1.457375 -0.967199 2.374857 15 6 0 -0.261636 0.673790 -1.110790 16 6 0 -0.351019 -0.727418 -1.083668 17 8 0 -2.100982 0.081127 0.269014 18 1 0 0.044987 1.281806 -1.966039 19 1 0 0.001248 -1.432257 -1.841445 20 6 0 -1.496657 -1.095875 -0.213060 21 8 0 -1.997673 -2.148312 0.150108 22 6 0 -1.372866 1.174817 -0.242897 23 8 0 -1.779175 2.282120 0.070333 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215992 0.8722896 0.6706618 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.0136131631 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.637925 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.332655 Diff=-0.130D+02 RMSDP= 0.521D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.230107 Diff=-0.897D+00 RMSDP= 0.243D-02. It= 4 PL= 0.379D-02 DiagD=F ESCF= -1.369702 Diff=-0.140D+00 RMSDP= 0.336D-03. It= 5 PL= 0.179D-02 DiagD=F ESCF= -1.330902 Diff= 0.388D-01 RMSDP= 0.167D-03. It= 6 PL= 0.814D-03 DiagD=F ESCF= -1.331487 Diff=-0.584D-03 RMSDP= 0.208D-03. It= 7 PL= 0.164D-03 DiagD=F ESCF= -1.332041 Diff=-0.554D-03 RMSDP= 0.467D-04. It= 8 PL= 0.134D-03 DiagD=F ESCF= -1.331838 Diff= 0.203D-03 RMSDP= 0.351D-04. 3-point extrapolation. It= 9 PL= 0.950D-04 DiagD=F ESCF= -1.331857 Diff=-0.192D-04 RMSDP= 0.814D-04. It= 10 PL= 0.350D-03 DiagD=F ESCF= -1.331868 Diff=-0.109D-04 RMSDP= 0.415D-04. It= 11 PL= 0.106D-03 DiagD=F ESCF= -1.331847 Diff= 0.212D-04 RMSDP= 0.313D-04. It= 12 PL= 0.802D-04 DiagD=F ESCF= -1.331862 Diff=-0.153D-04 RMSDP= 0.927D-04. It= 13 PL= 0.129D-04 DiagD=F ESCF= -1.331939 Diff=-0.771D-04 RMSDP= 0.148D-05. It= 14 PL= 0.883D-05 DiagD=F ESCF= -1.331882 Diff= 0.568D-04 RMSDP= 0.103D-05. It= 15 PL= 0.618D-05 DiagD=F ESCF= -1.331882 Diff=-0.173D-07 RMSDP= 0.141D-05. It= 16 PL= 0.170D-05 DiagD=F ESCF= -1.331882 Diff=-0.230D-07 RMSDP= 0.304D-06. It= 17 PL= 0.131D-05 DiagD=F ESCF= -1.331882 Diff= 0.861D-08 RMSDP= 0.226D-06. It= 18 PL= 0.861D-06 DiagD=F ESCF= -1.331882 Diff=-0.839D-09 RMSDP= 0.559D-06. It= 19 PL= 0.950D-07 DiagD=F ESCF= -1.331882 Diff=-0.292D-08 RMSDP= 0.361D-07. Energy= -0.048946733213 NIter= 20. Dipole moment= 2.043726 -0.085698 -0.715831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003787922 -0.004493642 0.001848883 2 6 -0.000860341 0.003120239 -0.001181190 3 6 -0.001746492 -0.000168755 -0.000817604 4 6 -0.001400388 -0.002273064 0.001148255 5 6 -0.000977746 -0.001026007 -0.000747175 6 6 -0.003139745 0.001578613 0.002773221 7 1 -0.000278159 0.000591346 0.001978640 8 1 0.002173101 0.003676194 0.000270782 9 1 0.000710006 0.000222415 -0.001815890 10 1 -0.000438080 0.000183413 -0.000650248 11 1 0.000466712 -0.000284638 -0.000703559 12 1 -0.000226342 0.000135695 -0.000337773 13 1 -0.000495553 -0.000126751 -0.000220040 14 1 0.001193693 0.000468049 -0.000089265 15 6 0.007797006 0.001148671 -0.007673793 16 6 -0.001775022 0.002314684 0.000160127 17 8 -0.001139301 -0.001647811 0.001548761 18 1 -0.002719877 -0.000050151 0.002959626 19 1 -0.000520561 -0.001730012 0.001194211 20 6 0.000764453 0.000957353 -0.000568279 21 8 -0.000085827 -0.000455148 -0.000236747 22 6 -0.000753420 -0.002719564 0.000269064 23 8 -0.000336039 0.000578871 0.000889994 ------------------------------------------------------------------- Cartesian Forces: Max 0.007797006 RMS 0.002024808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003764093 RMS 0.001257912 Search for a saddle point. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 Eigenvalues --- -0.07416 -0.00241 0.00999 0.01318 0.01486 Eigenvalues --- 0.01738 0.02193 0.02443 0.02615 0.02878 Eigenvalues --- 0.03062 0.03396 0.03906 0.04140 0.04314 Eigenvalues --- 0.04799 0.05249 0.06759 0.07018 0.08299 Eigenvalues --- 0.08427 0.08928 0.09082 0.09734 0.10530 Eigenvalues --- 0.10822 0.11187 0.11860 0.12433 0.13341 Eigenvalues --- 0.15165 0.17149 0.19850 0.20241 0.21044 Eigenvalues --- 0.23188 0.28019 0.29282 0.31344 0.31779 Eigenvalues --- 0.32582 0.33037 0.33189 0.35255 0.35790 Eigenvalues --- 0.36020 0.37056 0.37316 0.37967 0.39488 Eigenvalues --- 0.40856 0.42656 0.44029 0.49211 0.54705 Eigenvalues --- 0.63804 0.66643 0.72971 0.81147 0.97589 Eigenvalues --- 1.19209 1.20523 2.935871000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15053 0.10075 0.00908 -0.02864 0.14203 R6 R7 R8 R9 R10 1 0.00066 -0.19306 0.04448 0.01715 -0.02830 R11 R12 R13 R14 R15 1 0.02419 -0.00459 0.02013 0.00288 0.00008 R16 R17 R18 R19 R20 1 0.00829 -0.12545 0.20296 0.01284 -0.03198 R21 R22 R23 R24 R25 1 0.01121 0.01032 -0.01571 0.00013 0.00069 R26 A1 A2 A3 A4 1 0.00729 -0.02004 -0.01174 0.03634 0.02608 A5 A6 A7 A8 A9 1 -0.10781 0.04057 -0.10030 0.05299 0.03552 A10 A11 A12 A13 A14 1 0.04594 -0.03989 -0.05709 -0.05175 0.00858 A15 A16 A17 A18 A19 1 0.03136 -0.02254 0.05419 -0.01654 -0.06831 A20 A21 A22 A23 A24 1 -0.00234 0.04852 0.02530 0.01211 -0.01035 A25 A26 A27 A28 A29 1 0.03875 -0.04329 -0.03189 -0.08737 -0.02742 A30 A31 A32 A33 A34 1 0.01261 -0.10665 -0.03303 -0.00768 0.02953 A35 A36 A37 A38 A39 1 -0.05385 0.01005 -0.01081 0.00076 0.02198 A40 A41 D1 D2 D3 1 -0.00249 -0.02116 0.03902 -0.03565 0.07712 D4 D5 D6 D7 D8 1 0.00246 0.14730 0.07263 0.12749 0.02432 D9 D10 D11 D12 D13 1 0.08564 -0.01752 0.12970 0.02654 0.08578 D14 D15 D16 D17 D18 1 0.13577 0.09894 -0.18992 0.00250 -0.11652 D19 D20 D21 D22 D23 1 0.07590 0.16727 0.10636 0.10949 -0.01522 D24 D25 D26 D27 D28 1 -0.07612 -0.07299 -0.00818 -0.02750 -0.01305 D29 D30 D31 D32 D33 1 0.03368 0.01436 0.02881 0.03620 0.01687 D34 D35 D36 D37 D38 1 0.03133 -0.14045 -0.03858 -0.10586 -0.00400 D39 D40 D41 D42 D43 1 -0.11357 -0.01171 -0.11359 0.24485 -0.26964 D44 D45 D46 D47 D48 1 0.08881 0.08883 0.27981 -0.04154 0.01827 D49 D50 D51 D52 D53 1 -0.22346 -0.16365 -0.10907 -0.11091 0.24479 D54 D55 D56 D57 D58 1 0.24295 0.08076 0.08224 -0.02553 -0.07282 RFO step: Lambda0=2.131738378D-04 Lambda=-3.31326076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.02351938 RMS(Int)= 0.00042139 Iteration 2 RMS(Cart)= 0.00050511 RMS(Int)= 0.00019789 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64273 0.00310 0.00000 0.00464 0.00475 2.64748 R2 2.63566 -0.00376 0.00000 -0.00332 -0.00333 2.63234 R3 2.07632 0.00022 0.00000 0.00094 0.00094 2.07726 R4 5.18900 0.00036 0.00000 0.03698 0.03697 5.22597 R5 2.62664 -0.00088 0.00000 0.00288 0.00299 2.62963 R6 2.07960 -0.00029 0.00000 -0.00035 -0.00035 2.07924 R7 4.92489 0.00125 0.00000 0.03361 0.03361 4.95849 R8 2.81200 0.00075 0.00000 0.00128 0.00130 2.81330 R9 2.08260 0.00001 0.00000 0.00145 0.00145 2.08405 R10 2.87666 0.00194 0.00000 0.00083 0.00072 2.87738 R11 2.11615 0.00313 0.00000 0.00170 0.00170 2.11785 R12 2.12709 0.00000 0.00000 -0.00025 -0.00025 2.12684 R13 2.81671 -0.00057 0.00000 -0.00054 -0.00064 2.81607 R14 2.12089 0.00064 0.00000 0.00064 0.00064 2.12153 R15 2.12897 -0.00002 0.00000 0.00081 0.00081 2.12978 R16 2.08142 -0.00016 0.00000 -0.00104 -0.00104 2.08038 R17 4.75601 0.00091 0.00000 0.05670 0.05670 4.81272 R18 2.65378 -0.00067 0.00000 0.00623 0.00639 2.66017 R19 2.06591 -0.00042 0.00000 0.01205 0.01205 2.07796 R20 2.82771 -0.00190 0.00000 -0.01544 -0.01549 2.81222 R21 2.06587 -0.00133 0.00000 -0.00792 -0.00792 2.05795 R22 2.80687 0.00051 0.00000 0.01465 0.01480 2.82166 R23 2.66105 0.00130 0.00000 -0.00691 -0.00697 2.65408 R24 2.66469 -0.00095 0.00000 0.00342 0.00323 2.66792 R25 2.30712 -0.00043 0.00000 -0.00035 -0.00035 2.30677 R26 2.30618 -0.00050 0.00000 0.00059 0.00059 2.30677 A1 2.05862 0.00027 0.00000 0.00933 0.00920 2.06782 A2 2.10357 -0.00102 0.00000 -0.00034 -0.00023 2.10334 A3 1.86431 0.00232 0.00000 -0.01613 -0.01618 1.84813 A4 2.11003 0.00070 0.00000 -0.00773 -0.00774 2.10228 A5 1.08188 -0.00212 0.00000 0.00626 0.00645 1.08833 A6 1.62702 -0.00002 0.00000 0.01493 0.01504 1.64206 A7 2.06833 0.00022 0.00000 -0.00477 -0.00491 2.06342 A8 2.09655 0.00007 0.00000 0.00218 0.00225 2.09880 A9 2.10559 -0.00019 0.00000 0.00369 0.00374 2.10933 A10 2.09809 0.00074 0.00000 -0.00267 -0.00293 2.09516 A11 2.10705 0.00012 0.00000 0.00358 0.00356 2.11061 A12 2.03353 -0.00079 0.00000 -0.00760 -0.00757 2.02596 A13 1.98545 -0.00150 0.00000 0.00000 -0.00051 1.98494 A14 1.93400 -0.00127 0.00000 -0.00865 -0.00851 1.92549 A15 1.86978 0.00106 0.00000 -0.00203 -0.00186 1.86792 A16 1.89271 0.00300 0.00000 0.00662 0.00678 1.89949 A17 1.90145 -0.00005 0.00000 -0.00063 -0.00052 1.90093 A18 1.87730 -0.00129 0.00000 0.00497 0.00488 1.88218 A19 1.97403 0.00155 0.00000 0.01088 0.01024 1.98427 A20 1.92649 -0.00028 0.00000 0.00150 0.00170 1.92819 A21 1.90497 -0.00073 0.00000 -0.00446 -0.00431 1.90066 A22 1.93056 -0.00064 0.00000 -0.00401 -0.00381 1.92675 A23 1.87382 -0.00085 0.00000 -0.00165 -0.00147 1.87235 A24 1.84878 0.00088 0.00000 -0.00336 -0.00345 1.84533 A25 2.06964 0.00052 0.00000 0.00895 0.00835 2.07799 A26 2.11320 -0.00046 0.00000 0.00049 0.00061 2.11381 A27 2.02315 0.00037 0.00000 0.00042 0.00055 2.02370 A28 2.19925 0.00020 0.00000 0.00535 0.00522 2.20446 A29 1.85003 0.00261 0.00000 0.01595 0.01614 1.86617 A30 2.06668 -0.00085 0.00000 -0.00877 -0.00904 2.05764 A31 2.22612 -0.00142 0.00000 -0.00447 -0.00560 2.22052 A32 1.88381 -0.00154 0.00000 -0.01849 -0.01887 1.86494 A33 2.08850 0.00310 0.00000 -0.00616 -0.00725 2.08125 A34 1.87801 0.00103 0.00000 0.00167 0.00153 1.87955 A35 1.28840 0.00106 0.00000 0.00720 0.00716 1.29556 A36 1.90110 -0.00060 0.00000 0.00580 0.00601 1.90711 A37 2.35282 0.00036 0.00000 -0.00992 -0.01004 2.34279 A38 2.02926 0.00025 0.00000 0.00414 0.00402 2.03328 A39 1.91168 -0.00149 0.00000 -0.00497 -0.00505 1.90663 A40 2.34608 0.00084 0.00000 0.00965 0.00969 2.35578 A41 2.02490 0.00068 0.00000 -0.00463 -0.00459 2.02031 D1 0.04832 -0.00101 0.00000 0.00880 0.00880 0.05712 D2 3.02038 -0.00028 0.00000 0.01643 0.01644 3.03681 D3 -2.93605 -0.00077 0.00000 0.00052 0.00048 -2.93557 D4 0.03600 -0.00004 0.00000 0.00815 0.00812 0.04412 D5 -1.11633 0.00033 0.00000 0.00797 0.00805 -1.10828 D6 1.85573 0.00106 0.00000 0.01559 0.01569 1.87141 D7 0.60276 -0.00111 0.00000 -0.03592 -0.03599 0.56677 D8 -2.96753 0.00013 0.00000 -0.00976 -0.00981 -2.97735 D9 -2.69666 -0.00151 0.00000 -0.02690 -0.02697 -2.72363 D10 0.01623 -0.00027 0.00000 -0.00074 -0.00080 0.01544 D11 2.26238 0.00060 0.00000 -0.05730 -0.05726 2.20513 D12 -1.30791 0.00184 0.00000 -0.03114 -0.03108 -1.33899 D13 0.83658 0.00201 0.00000 -0.00047 -0.00055 0.83603 D14 -1.13901 0.00296 0.00000 -0.01896 -0.01880 -1.15781 D15 2.98791 0.00153 0.00000 0.00083 0.00076 2.98866 D16 -0.58784 0.00192 0.00000 -0.01302 -0.01296 -0.60080 D17 2.88083 0.00183 0.00000 0.01224 0.01232 2.89314 D18 2.72420 0.00116 0.00000 -0.02053 -0.02049 2.70371 D19 -0.09032 0.00107 0.00000 0.00473 0.00479 -0.08553 D20 0.44779 -0.00115 0.00000 0.04306 0.04298 0.49077 D21 2.58557 0.00072 0.00000 0.04517 0.04503 2.63061 D22 -1.65454 -0.00089 0.00000 0.04526 0.04523 -1.60932 D23 -3.00756 -0.00092 0.00000 0.02083 0.02087 -2.98669 D24 -0.86977 0.00096 0.00000 0.02293 0.02292 -0.84685 D25 1.17329 -0.00066 0.00000 0.02302 0.02312 1.19641 D26 0.16701 -0.00074 0.00000 -0.06284 -0.06290 0.10411 D27 2.34042 -0.00064 0.00000 -0.05886 -0.05892 2.28150 D28 -1.91764 -0.00016 0.00000 -0.06467 -0.06463 -1.98227 D29 -1.99334 -0.00030 0.00000 -0.05662 -0.05662 -2.04996 D30 0.18007 -0.00020 0.00000 -0.05264 -0.05264 0.12743 D31 2.20519 0.00028 0.00000 -0.05845 -0.05835 2.14685 D32 2.25144 -0.00039 0.00000 -0.06585 -0.06595 2.18549 D33 -1.85834 -0.00030 0.00000 -0.06187 -0.06196 -1.92030 D34 0.16679 0.00018 0.00000 -0.06768 -0.06767 0.09912 D35 -0.69109 0.00161 0.00000 0.06433 0.06438 -0.62672 D36 2.85748 0.00063 0.00000 0.03962 0.03963 2.89712 D37 -2.86228 0.00131 0.00000 0.05731 0.05740 -2.80487 D38 0.68630 0.00033 0.00000 0.03261 0.03266 0.71896 D39 1.41139 0.00107 0.00000 0.06432 0.06429 1.47568 D40 -1.32322 0.00010 0.00000 0.03962 0.03954 -1.28368 D41 0.16798 -0.00070 0.00000 -0.07214 -0.07213 0.09585 D42 -2.53383 -0.00184 0.00000 0.00133 0.00107 -2.53275 D43 2.70065 0.00232 0.00000 -0.05439 -0.05420 2.64645 D44 -0.00115 0.00117 0.00000 0.01907 0.01899 0.01784 D45 -1.43549 0.00171 0.00000 0.02165 0.02166 -1.41383 D46 2.38139 -0.00273 0.00000 -0.00619 -0.00621 2.37518 D47 -0.00874 -0.00061 0.00000 -0.01787 -0.01793 -0.02667 D48 -3.11295 -0.00199 0.00000 -0.01966 -0.01968 -3.13264 D49 2.57889 0.00244 0.00000 0.00321 0.00312 2.58201 D50 -0.52532 0.00106 0.00000 0.00142 0.00137 -0.52396 D51 0.01067 -0.00138 0.00000 -0.01443 -0.01424 -0.00356 D52 -3.13343 -0.00029 0.00000 -0.00963 -0.00945 3.14031 D53 -2.73196 -0.00120 0.00000 0.05136 0.05120 -2.68076 D54 0.40713 -0.00011 0.00000 0.05616 0.05598 0.46311 D55 -0.01601 0.00096 0.00000 0.00287 0.00289 -0.01313 D56 3.12756 0.00009 0.00000 -0.00091 -0.00092 3.12664 D57 0.01541 -0.00024 0.00000 0.00898 0.00893 0.02434 D58 3.12729 0.00087 0.00000 0.01075 0.01066 3.13795 Item Value Threshold Converged? Maximum Force 0.003764 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.116650 0.001800 NO RMS Displacement 0.023516 0.001200 NO Predicted change in Energy=-6.395281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338881 -0.606523 -0.362387 2 6 0 -1.279708 0.789833 -0.459586 3 6 0 -0.044552 1.409243 -0.294953 4 6 0 0.949511 0.847543 0.660377 5 6 0 0.823477 -0.656410 0.862085 6 6 0 -0.174969 -1.299645 -0.037944 7 1 0 0.104944 2.462161 -0.586934 8 1 0 1.991463 1.080835 0.319905 9 1 0 1.824739 -1.152483 0.753646 10 1 0 -0.131141 -2.397951 -0.099234 11 1 0 -2.154112 1.358707 -0.809491 12 1 0 -2.242570 -1.149811 -0.673044 13 1 0 0.496563 -0.856462 1.921945 14 1 0 0.785725 1.363022 1.647364 15 6 0 0.809859 -0.801691 -1.958907 16 6 0 0.704774 0.588127 -2.156332 17 8 0 2.990842 0.099947 -1.807343 18 1 0 0.199821 -1.576402 -2.445541 19 1 0 -0.041144 1.114711 -2.749866 20 6 0 2.087103 1.144604 -2.061321 21 8 0 2.562031 2.265349 -2.153276 22 6 0 2.248301 -1.097484 -1.718034 23 8 0 2.896757 -2.108857 -1.501920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400985 0.000000 3 C 2.396486 1.391540 0.000000 4 C 2.897774 2.495409 1.488732 0.000000 5 C 2.485481 2.874339 2.521733 1.522645 0.000000 6 C 1.392972 2.400864 2.724176 2.522404 1.490201 7 H 3.398805 2.174893 1.102832 2.208182 3.513038 8 H 3.795246 3.375329 2.152036 1.120718 2.162446 9 H 3.398837 3.857735 3.340098 2.185139 1.122663 10 H 2.176488 3.407496 3.813204 3.504004 2.206443 11 H 2.174082 1.100287 2.171991 3.471926 3.964959 12 H 1.099237 2.175979 3.394553 3.994598 3.464204 13 H 2.941003 3.396634 3.215722 2.168030 1.127030 14 H 3.525927 3.005628 2.112840 1.125473 2.167071 15 C 2.684037 3.024435 2.896031 3.098407 2.824764 16 C 2.970177 2.618740 2.168053 2.839197 3.267079 17 O 4.618821 4.531004 3.635272 3.288704 3.520710 18 H 2.765466 3.425214 3.687659 4.010521 3.489374 19 H 3.216648 2.623922 2.472521 3.561254 4.114685 20 C 4.205971 3.745242 2.781015 2.964793 3.658785 21 O 5.164499 4.450246 3.313692 3.539355 4.544409 22 C 3.866095 4.194342 3.683207 3.335689 2.980215 23 O 4.636397 5.189579 4.741846 4.148204 3.463613 6 7 8 9 10 6 C 0.000000 7 H 3.811945 0.000000 8 H 3.238544 2.507862 0.000000 9 H 2.155715 4.221434 2.281148 0.000000 10 H 1.100888 4.890222 4.096715 2.470640 0.000000 11 H 3.402811 2.523981 4.305640 4.957896 4.325431 12 H 2.168127 4.308663 4.887613 4.310273 2.518977 13 H 2.118616 4.178649 2.924787 1.793489 2.618275 14 H 3.294388 2.581407 1.815373 2.864620 4.246900 15 C 2.215388 3.609979 3.183250 2.917358 2.625245 16 C 2.970723 2.516904 2.833739 3.570997 3.721165 17 O 3.887415 3.924011 2.546780 3.080104 4.347862 18 H 2.452261 4.446731 4.233035 3.613152 2.507915 19 H 3.633392 2.552496 3.681865 4.571245 4.401447 20 C 3.896842 2.799773 2.383999 3.642730 4.617368 21 O 4.967391 2.920520 2.800937 4.547018 5.763560 22 C 2.955640 4.306325 2.994033 2.508312 3.158080 23 O 3.497650 5.433749 3.783219 2.674220 3.349518 11 12 13 14 15 11 H 0.000000 12 H 2.513783 0.000000 13 H 4.403839 3.784557 0.000000 14 H 3.831292 4.568281 2.255021 0.000000 15 C 3.843645 3.330459 3.893863 4.206158 0.000000 16 C 3.252846 3.729264 4.331574 3.882669 1.407699 17 O 5.389874 5.498830 4.587346 4.288695 2.364870 18 H 4.102746 3.047786 4.436362 5.073005 1.099608 19 H 2.879101 3.779884 5.099066 4.481184 2.241076 20 C 4.427282 5.092909 4.732916 3.936450 2.330216 21 O 4.986959 6.077713 5.533470 4.291191 3.537601 22 C 5.122456 4.611145 4.046742 4.418045 1.488162 23 O 6.165610 5.293344 4.364892 5.140856 2.504528 16 17 18 19 20 16 C 0.000000 17 O 2.363519 0.000000 18 H 2.241386 3.317717 0.000000 19 H 1.089021 3.333322 2.718964 0.000000 20 C 1.493160 1.404478 3.333668 2.237057 0.000000 21 O 2.502496 2.234394 4.519349 2.907990 1.220689 22 C 2.327201 1.411802 2.225961 3.346646 2.273937 23 O 3.536491 2.231804 2.906441 4.536521 3.399041 21 22 23 21 O 0.000000 22 C 3.405364 0.000000 23 O 4.435086 1.220688 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.385150 0.403798 -0.757846 2 6 0 2.218421 -0.971909 -0.551955 3 6 0 1.206841 -1.390990 0.306800 4 6 0 0.858253 -0.574969 1.502174 5 6 0 1.140469 0.911667 1.332717 6 6 0 1.578273 1.285124 -0.041894 7 1 0 0.880419 -2.444217 0.326807 8 1 0 -0.222985 -0.710397 1.764075 9 1 0 0.246151 1.518360 1.636842 10 1 0 1.562038 2.360458 -0.277151 11 1 0 2.768766 -1.695836 -1.171376 12 1 0 3.033658 0.772753 -1.565084 13 1 0 1.966321 1.209356 2.039502 14 1 0 1.472527 -0.967521 2.359647 15 6 0 -0.263289 0.665519 -1.106170 16 6 0 -0.338612 -0.739621 -1.067153 17 8 0 -2.110474 0.094952 0.255803 18 1 0 0.054341 1.276966 -1.963131 19 1 0 -0.019879 -1.438169 -1.839427 20 6 0 -1.509191 -1.086685 -0.207608 21 8 0 -2.018594 -2.135251 0.154470 22 6 0 -1.367993 1.182400 -0.253475 23 8 0 -1.769843 2.291829 0.059196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252756 0.8690836 0.6670491 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.7769683831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.588711 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.340301 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.231519 Diff=-0.891D+00 RMSDP= 0.240D-02. It= 4 PL= 0.347D-02 DiagD=F ESCF= -1.368315 Diff=-0.137D+00 RMSDP= 0.302D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.329895 Diff= 0.384D-01 RMSDP= 0.128D-03. It= 6 PL= 0.713D-03 DiagD=F ESCF= -1.330292 Diff=-0.397D-03 RMSDP= 0.131D-03. It= 7 PL= 0.177D-03 DiagD=F ESCF= -1.330550 Diff=-0.257D-03 RMSDP= 0.179D-04. It= 8 PL= 0.743D-04 DiagD=F ESCF= -1.330435 Diff= 0.114D-03 RMSDP= 0.126D-04. It= 9 PL= 0.610D-04 DiagD=F ESCF= -1.330438 Diff=-0.259D-05 RMSDP= 0.275D-04. It= 10 PL= 0.980D-05 DiagD=F ESCF= -1.330445 Diff=-0.753D-05 RMSDP= 0.217D-05. It= 11 PL= 0.619D-05 DiagD=F ESCF= -1.330441 Diff= 0.468D-05 RMSDP= 0.157D-05. It= 12 PL= 0.412D-05 DiagD=F ESCF= -1.330441 Diff=-0.389D-07 RMSDP= 0.311D-05. It= 13 PL= 0.122D-05 DiagD=F ESCF= -1.330441 Diff=-0.978D-07 RMSDP= 0.416D-06. It= 14 PL= 0.815D-06 DiagD=F ESCF= -1.330441 Diff= 0.513D-07 RMSDP= 0.314D-06. 3-point extrapolation. It= 15 PL= 0.590D-06 DiagD=F ESCF= -1.330441 Diff=-0.155D-08 RMSDP= 0.775D-06. It= 16 PL= 0.224D-05 DiagD=F ESCF= -1.330441 Diff=-0.739D-09 RMSDP= 0.365D-06. It= 17 PL= 0.639D-06 DiagD=F ESCF= -1.330441 Diff= 0.149D-08 RMSDP= 0.276D-06. It= 18 PL= 0.483D-06 DiagD=F ESCF= -1.330441 Diff=-0.118D-08 RMSDP= 0.825D-06. It= 19 PL= 0.602D-07 DiagD=F ESCF= -1.330441 Diff=-0.610D-08 RMSDP= 0.198D-07. Energy= -0.048893757745 NIter= 20. Dipole moment= 2.051283 -0.106300 -0.714515 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003319417 -0.002780745 0.001891343 2 6 -0.000107449 -0.000817373 -0.000640359 3 6 -0.001678115 0.000918900 -0.000999628 4 6 -0.001666236 -0.003038499 -0.000071201 5 6 -0.001268381 -0.001649122 0.001040142 6 6 -0.001164432 0.005819064 0.000679421 7 1 -0.001131537 0.000685037 0.002256882 8 1 0.001790206 0.002788789 0.001164048 9 1 0.000749220 0.000370168 -0.001573061 10 1 0.000048886 0.000313162 -0.001611953 11 1 0.000734577 -0.000480945 -0.001021194 12 1 -0.000380379 0.000663577 -0.000287139 13 1 -0.000528688 -0.000148581 -0.000139135 14 1 0.001560632 0.000507835 -0.000075692 15 6 -0.002129124 -0.002527196 -0.008647546 16 6 0.007414137 -0.004528671 -0.000314745 17 8 0.000076765 -0.001456741 0.001661601 18 1 -0.001065572 0.003681518 0.005271800 19 1 -0.003311916 0.000123591 0.000482404 20 6 -0.002669539 0.002512628 0.000249242 21 8 0.000386698 -0.000063853 -0.000443776 22 6 0.001841448 -0.001568126 0.000527056 23 8 -0.000820617 0.000675583 0.000601490 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647546 RMS 0.002262069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006588336 RMS 0.001518948 Search for a saddle point. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 Eigenvalues --- -0.07405 -0.00389 0.01180 0.01425 0.01555 Eigenvalues --- 0.01797 0.02195 0.02534 0.02668 0.02920 Eigenvalues --- 0.03058 0.03401 0.03931 0.04138 0.04316 Eigenvalues --- 0.04795 0.05276 0.06734 0.07052 0.08231 Eigenvalues --- 0.08435 0.08931 0.09099 0.09726 0.10631 Eigenvalues --- 0.10854 0.11201 0.11832 0.12466 0.13364 Eigenvalues --- 0.15142 0.17142 0.19913 0.20480 0.20866 Eigenvalues --- 0.23244 0.28022 0.29330 0.31336 0.31785 Eigenvalues --- 0.32581 0.33018 0.33266 0.35211 0.35778 Eigenvalues --- 0.36018 0.37072 0.37323 0.37988 0.39471 Eigenvalues --- 0.40830 0.42663 0.44033 0.49198 0.54738 Eigenvalues --- 0.63918 0.66520 0.72980 0.81259 0.97673 Eigenvalues --- 1.19211 1.20524 2.947401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15012 0.10130 0.00893 -0.03496 0.14117 R6 R7 R8 R9 R10 1 0.00077 -0.19693 0.04369 0.01705 -0.02802 R11 R12 R13 R14 R15 1 0.02446 -0.00458 0.02091 0.00275 0.00003 R16 R17 R18 R19 R20 1 0.00828 -0.13391 0.20396 0.01360 -0.03340 R21 R22 R23 R24 R25 1 0.01053 0.01215 -0.01562 -0.00181 0.00067 R26 A1 A2 A3 A4 1 0.00728 -0.02049 -0.01155 0.03862 0.02658 A5 A6 A7 A8 A9 1 -0.10961 0.03864 -0.09912 0.05274 0.03522 A10 A11 A12 A13 A14 1 0.04468 -0.04157 -0.05771 -0.05196 0.01007 A15 A16 A17 A18 A19 1 0.03071 -0.02363 0.05500 -0.01712 -0.06779 A20 A21 A22 A23 A24 1 -0.00209 0.04767 0.02435 0.01263 -0.00951 A25 A26 A27 A28 A29 1 0.04049 -0.04346 -0.03152 -0.08813 -0.02441 A30 A31 A32 A33 A34 1 0.01442 -0.11378 -0.03838 -0.01973 0.02881 A35 A36 A37 A38 A39 1 -0.05324 0.01288 -0.01207 -0.00080 0.02054 A40 A41 D1 D2 D3 1 -0.00186 -0.02023 0.03784 -0.03617 0.07700 D4 D5 D6 D7 D8 1 0.00300 0.14632 0.07231 0.12982 0.02512 D9 D10 D11 D12 D13 1 0.08732 -0.01738 0.13194 0.02723 0.08600 D14 D15 D16 D17 D18 1 0.13479 0.09909 -0.18816 0.00368 -0.11528 D19 D20 D21 D22 D23 1 0.07656 0.16270 0.10196 0.10450 -0.01827 D24 D25 D26 D27 D28 1 -0.07901 -0.07647 0.00225 -0.01848 -0.00350 D29 D30 D31 D32 D33 1 0.04326 0.02253 0.03750 0.04617 0.02544 D34 D35 D36 D37 D38 1 0.04042 -0.14654 -0.04330 -0.11170 -0.00846 D39 D40 D41 D42 D43 1 -0.11993 -0.01669 -0.10542 0.24435 -0.26365 D44 D45 D46 D47 D48 1 0.08612 0.08733 0.27702 -0.03975 0.01945 D49 D50 D51 D52 D53 1 -0.22153 -0.16233 -0.10676 -0.11010 0.24207 D54 D55 D56 D57 D58 1 0.23872 0.08150 0.08416 -0.02644 -0.07271 RFO step: Lambda0=2.204874803D-04 Lambda=-4.39132987D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.116 Iteration 1 RMS(Cart)= 0.02982415 RMS(Int)= 0.00057194 Iteration 2 RMS(Cart)= 0.00071593 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64748 -0.00027 0.00000 -0.01196 -0.01189 2.63559 R2 2.63234 -0.00387 0.00000 0.00155 0.00155 2.63389 R3 2.07726 0.00007 0.00000 0.00116 0.00116 2.07842 R4 5.22597 -0.00068 0.00000 0.07218 0.07210 5.29808 R5 2.62963 -0.00128 0.00000 0.00212 0.00217 2.63180 R6 2.07924 -0.00051 0.00000 -0.00028 -0.00028 2.07896 R7 4.95849 0.00149 0.00000 0.00548 0.00557 4.96406 R8 2.81330 0.00102 0.00000 0.00212 0.00204 2.81533 R9 2.08405 -0.00010 0.00000 0.00002 0.00002 2.08407 R10 2.87738 0.00086 0.00000 -0.00309 -0.00314 2.87424 R11 2.11785 0.00232 0.00000 0.00209 0.00209 2.11994 R12 2.12684 -0.00006 0.00000 0.00010 0.00010 2.12693 R13 2.81607 -0.00053 0.00000 -0.00139 -0.00133 2.81474 R14 2.12153 0.00066 0.00000 0.00230 0.00230 2.12383 R15 2.12978 0.00005 0.00000 -0.00141 -0.00141 2.12837 R16 2.08038 -0.00022 0.00000 0.00193 0.00193 2.08231 R17 4.81272 0.00080 0.00000 0.07139 0.07138 4.88410 R18 2.66017 -0.00416 0.00000 0.00355 0.00355 2.66372 R19 2.07796 -0.00659 0.00000 -0.00385 -0.00385 2.07411 R20 2.81222 0.00080 0.00000 0.00994 0.00996 2.82217 R21 2.05795 0.00175 0.00000 0.01052 0.01051 2.06846 R22 2.82166 -0.00134 0.00000 -0.01002 -0.01002 2.81165 R23 2.65408 0.00168 0.00000 0.00424 0.00422 2.65830 R24 2.66792 -0.00004 0.00000 -0.00040 -0.00041 2.66751 R25 2.30677 0.00013 0.00000 0.00019 0.00019 2.30695 R26 2.30677 -0.00089 0.00000 0.00000 0.00000 2.30677 A1 2.06782 -0.00037 0.00000 -0.00125 -0.00139 2.06643 A2 2.10334 -0.00134 0.00000 -0.00682 -0.00677 2.09657 A3 1.84813 0.00425 0.00000 0.00018 0.00008 1.84821 A4 2.10228 0.00164 0.00000 0.00693 0.00698 2.10927 A5 1.08833 -0.00300 0.00000 -0.01392 -0.01381 1.07452 A6 1.64206 -0.00100 0.00000 0.00865 0.00870 1.65076 A7 2.06342 0.00140 0.00000 -0.00882 -0.00890 2.05451 A8 2.09880 -0.00056 0.00000 0.00477 0.00483 2.10364 A9 2.10933 -0.00071 0.00000 0.00310 0.00311 2.11244 A10 2.09516 0.00006 0.00000 -0.00259 -0.00300 2.09216 A11 2.11061 -0.00015 0.00000 0.00166 0.00174 2.11235 A12 2.02596 0.00010 0.00000 -0.00299 -0.00275 2.02321 A13 1.98494 -0.00143 0.00000 0.00181 0.00126 1.98620 A14 1.92549 -0.00061 0.00000 0.00251 0.00278 1.92827 A15 1.86792 0.00119 0.00000 -0.00482 -0.00475 1.86317 A16 1.89949 0.00240 0.00000 -0.00629 -0.00625 1.89324 A17 1.90093 -0.00021 0.00000 0.00373 0.00400 1.90493 A18 1.88218 -0.00141 0.00000 0.00334 0.00327 1.88545 A19 1.98427 0.00090 0.00000 -0.01101 -0.01144 1.97283 A20 1.92819 -0.00036 0.00000 -0.00299 -0.00291 1.92528 A21 1.90066 -0.00041 0.00000 0.01147 0.01158 1.91224 A22 1.92675 -0.00004 0.00000 -0.00204 -0.00208 1.92467 A23 1.87235 -0.00086 0.00000 0.01211 0.01235 1.88470 A24 1.84533 0.00074 0.00000 -0.00647 -0.00651 1.83883 A25 2.07799 0.00082 0.00000 0.01293 0.01282 2.09080 A26 2.11381 -0.00045 0.00000 -0.00718 -0.00711 2.10669 A27 2.02370 -0.00020 0.00000 -0.00582 -0.00575 2.01795 A28 2.20446 0.00023 0.00000 -0.00760 -0.00758 2.19688 A29 1.86617 0.00009 0.00000 -0.01302 -0.01302 1.85315 A30 2.05764 0.00120 0.00000 0.00874 0.00851 2.06615 A31 2.22052 -0.00281 0.00000 -0.01759 -0.01768 2.20284 A32 1.86494 0.00204 0.00000 0.01342 0.01346 1.87840 A33 2.08125 0.00179 0.00000 0.00718 0.00726 2.08851 A34 1.87955 0.00007 0.00000 0.00089 0.00085 1.88040 A35 1.29556 -0.00050 0.00000 -0.02085 -0.02106 1.27451 A36 1.90711 -0.00146 0.00000 -0.00496 -0.00498 1.90213 A37 2.34279 0.00108 0.00000 0.00714 0.00715 2.34993 A38 2.03328 0.00038 0.00000 -0.00218 -0.00217 2.03111 A39 1.90663 -0.00073 0.00000 0.00386 0.00386 1.91049 A40 2.35578 0.00004 0.00000 -0.00555 -0.00555 2.35023 A41 2.02031 0.00073 0.00000 0.00171 0.00171 2.02202 D1 0.05712 -0.00141 0.00000 -0.01816 -0.01814 0.03898 D2 3.03681 -0.00059 0.00000 -0.02446 -0.02432 3.01249 D3 -2.93557 -0.00102 0.00000 -0.01010 -0.01016 -2.94573 D4 0.04412 -0.00020 0.00000 -0.01640 -0.01634 0.02778 D5 -1.10828 0.00005 0.00000 -0.00227 -0.00233 -1.11061 D6 1.87141 0.00087 0.00000 -0.00857 -0.00851 1.86290 D7 0.56677 -0.00013 0.00000 0.01607 0.01600 0.58277 D8 -2.97735 0.00031 0.00000 0.01464 0.01462 -2.96272 D9 -2.72363 -0.00079 0.00000 0.00680 0.00674 -2.71689 D10 0.01544 -0.00035 0.00000 0.00537 0.00536 0.02080 D11 2.20513 0.00379 0.00000 0.00983 0.00977 2.21490 D12 -1.33899 0.00423 0.00000 0.00840 0.00840 -1.33059 D13 0.83603 0.00186 0.00000 0.02333 0.02329 0.85932 D14 -1.15781 0.00440 0.00000 0.02589 0.02592 -1.13189 D15 2.98866 0.00119 0.00000 0.01939 0.01943 3.00809 D16 -0.60080 0.00199 0.00000 -0.01587 -0.01562 -0.61642 D17 2.89314 0.00191 0.00000 -0.00234 -0.00206 2.89108 D18 2.70371 0.00115 0.00000 -0.00968 -0.00956 2.69415 D19 -0.08553 0.00107 0.00000 0.00385 0.00399 -0.08154 D20 0.49077 -0.00130 0.00000 0.05789 0.05809 0.54886 D21 2.63061 0.00035 0.00000 0.05287 0.05292 2.68353 D22 -1.60932 -0.00098 0.00000 0.05543 0.05558 -1.55373 D23 -2.98669 -0.00127 0.00000 0.04590 0.04609 -2.94060 D24 -0.84685 0.00038 0.00000 0.04088 0.04092 -0.80593 D25 1.19641 -0.00095 0.00000 0.04344 0.04358 1.23999 D26 0.10411 -0.00088 0.00000 -0.06073 -0.06059 0.04353 D27 2.28150 -0.00054 0.00000 -0.07418 -0.07413 2.20737 D28 -1.98227 -0.00008 0.00000 -0.07701 -0.07691 -2.05918 D29 -2.04996 -0.00090 0.00000 -0.06052 -0.06037 -2.11033 D30 0.12743 -0.00055 0.00000 -0.07397 -0.07391 0.05352 D31 2.14685 -0.00009 0.00000 -0.07680 -0.07670 2.07015 D32 2.18549 -0.00044 0.00000 -0.06307 -0.06301 2.12249 D33 -1.92030 -0.00010 0.00000 -0.07652 -0.07655 -1.99685 D34 0.09912 0.00036 0.00000 -0.07935 -0.07933 0.01979 D35 -0.62672 0.00110 0.00000 0.02826 0.02832 -0.59839 D36 2.89712 0.00075 0.00000 0.03022 0.03022 2.92733 D37 -2.80487 0.00092 0.00000 0.04220 0.04230 -2.76258 D38 0.71896 0.00058 0.00000 0.04416 0.04420 0.76315 D39 1.47568 0.00054 0.00000 0.04423 0.04426 1.51994 D40 -1.28368 0.00019 0.00000 0.04618 0.04616 -1.23752 D41 0.09585 0.00026 0.00000 0.02185 0.02174 0.11759 D42 -2.53275 -0.00262 0.00000 0.01169 0.01158 -2.52117 D43 2.64645 0.00327 0.00000 0.00430 0.00434 2.65079 D44 0.01784 0.00039 0.00000 -0.00586 -0.00581 0.01203 D45 -1.41383 0.00138 0.00000 -0.00917 -0.00901 -1.42284 D46 2.37518 -0.00155 0.00000 0.01710 0.01730 2.39248 D47 -0.02667 -0.00002 0.00000 0.00734 0.00727 -0.01941 D48 -3.13264 -0.00151 0.00000 0.00640 0.00640 -3.12624 D49 2.58201 0.00234 0.00000 -0.01411 -0.01420 2.56781 D50 -0.52396 0.00086 0.00000 -0.01504 -0.01507 -0.53902 D51 -0.00356 -0.00062 0.00000 0.00256 0.00256 -0.00100 D52 3.14031 0.00010 0.00000 0.00464 0.00470 -3.13818 D53 -2.68076 -0.00161 0.00000 0.00224 0.00209 -2.67867 D54 0.46311 -0.00090 0.00000 0.00431 0.00423 0.46733 D55 -0.01313 0.00058 0.00000 0.00190 0.00191 -0.01122 D56 3.12664 0.00001 0.00000 0.00026 0.00022 3.12686 D57 0.02434 -0.00037 0.00000 -0.00548 -0.00548 0.01886 D58 3.13795 0.00079 0.00000 -0.00493 -0.00497 3.13298 Item Value Threshold Converged? Maximum Force 0.006588 0.000450 NO RMS Force 0.001519 0.000300 NO Maximum Displacement 0.146041 0.001800 NO RMS Displacement 0.029902 0.001200 NO Predicted change in Energy=-6.529337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346408 -0.587490 -0.351406 2 6 0 -1.288069 0.801732 -0.460151 3 6 0 -0.046274 1.412181 -0.302452 4 6 0 0.935331 0.856755 0.670937 5 6 0 0.843390 -0.651738 0.842343 6 6 0 -0.175012 -1.278247 -0.045880 7 1 0 0.113904 2.461015 -0.603365 8 1 0 1.982581 1.116469 0.363841 9 1 0 1.849059 -1.125226 0.676364 10 1 0 -0.135663 -2.377298 -0.114785 11 1 0 -2.158850 1.371397 -0.817259 12 1 0 -2.258098 -1.126577 -0.647848 13 1 0 0.571730 -0.894335 1.908113 14 1 0 0.728770 1.353836 1.659395 15 6 0 0.806220 -0.824497 -1.957041 16 6 0 0.710141 0.567983 -2.153711 17 8 0 2.988242 0.090248 -1.784516 18 1 0 0.202386 -1.588681 -2.463074 19 1 0 -0.043266 1.085561 -2.755873 20 6 0 2.081821 1.134006 -2.044918 21 8 0 2.555737 2.256080 -2.126616 22 6 0 2.250688 -1.110914 -1.708422 23 8 0 2.900473 -2.121896 -1.494468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394692 0.000000 3 C 2.385671 1.392686 0.000000 4 C 2.887450 2.495176 1.489809 0.000000 5 C 2.494871 2.890015 2.522264 1.520982 0.000000 6 C 1.393794 2.395168 2.705698 2.510961 1.489495 7 H 3.389598 2.176984 1.102841 2.207315 3.508768 8 H 3.807522 3.387503 2.155839 1.121825 2.157146 9 H 3.399483 3.853104 3.314936 2.182471 1.123882 10 H 2.173777 3.399051 3.795175 3.496210 2.202770 11 H 2.171248 1.100138 2.174781 3.471822 3.982562 12 H 1.099851 2.166694 3.384783 3.983817 3.473524 13 H 2.979737 3.456034 3.254004 2.174656 1.126285 14 H 3.481154 2.977405 2.110199 1.125525 2.168650 15 C 2.695931 3.044888 2.909834 3.122426 2.804956 16 C 2.968639 2.629758 2.170712 2.848287 3.237563 17 O 4.615445 4.532879 3.626611 3.291083 3.471502 18 H 2.803621 3.456477 3.706116 4.042202 3.494929 19 H 3.206047 2.626867 2.475068 3.571138 4.092862 20 C 4.193362 3.738723 2.764481 2.960942 3.613706 21 O 5.144317 4.434758 3.287887 3.522801 4.494692 22 C 3.880021 4.211792 3.690364 3.356074 2.949192 23 O 4.658003 5.211650 4.753305 4.174102 3.442912 6 7 8 9 10 6 C 0.000000 7 H 3.791615 0.000000 8 H 3.249268 2.497047 0.000000 9 H 2.154511 4.184447 2.267311 0.000000 10 H 1.101911 4.869318 4.113690 2.476433 0.000000 11 H 3.398713 2.529512 4.314098 4.952512 4.317345 12 H 2.173618 4.301068 4.902870 4.315354 2.520553 13 H 2.126758 4.216100 2.901484 1.789437 2.606089 14 H 3.263839 2.593066 1.818474 2.892602 4.220938 15 C 2.195733 3.620266 3.246177 2.848293 2.586936 16 C 2.938539 2.518460 2.873675 3.489043 3.680663 17 O 3.860287 3.908641 2.584554 2.971708 4.316893 18 H 2.466096 4.457172 4.298649 3.575247 2.500130 19 H 3.598473 2.559270 3.719895 4.499858 4.356061 20 C 3.861142 2.776999 2.410866 3.544529 4.579509 21 O 4.927263 2.885280 2.798141 4.448519 5.723573 22 C 2.945516 4.306468 3.054077 2.418412 3.136570 23 O 3.502679 5.437104 3.844846 2.609853 3.344679 11 12 13 14 15 11 H 0.000000 12 H 2.505679 0.000000 13 H 4.474066 3.820314 0.000000 14 H 3.804271 4.516326 2.267332 0.000000 15 C 3.861695 3.345935 3.872890 4.222528 0.000000 16 C 3.265377 3.734916 4.319253 3.893288 1.409578 17 O 5.391613 5.504250 4.521553 4.308410 2.372287 18 H 4.128706 3.092340 4.441374 5.092175 1.097571 19 H 2.883682 3.773964 5.104015 4.490279 2.237873 20 C 4.421176 5.088904 4.692653 3.949811 2.338934 21 O 4.972365 6.066476 5.490030 4.299504 3.546762 22 C 5.138099 4.631869 3.993135 4.442231 1.493430 23 O 6.185342 5.321492 4.302035 5.171447 2.506614 16 17 18 19 20 16 C 0.000000 17 O 2.356753 0.000000 18 H 2.237124 3.322686 0.000000 19 H 1.094580 3.335299 2.701416 0.000000 20 C 1.487859 1.406713 3.334690 2.241383 0.000000 21 O 2.501326 2.234932 4.520360 2.919058 1.220787 22 C 2.321694 1.411583 2.234569 3.344230 2.276271 23 O 3.530949 2.232804 2.915851 4.532605 3.402070 21 22 23 21 O 0.000000 22 C 3.406551 0.000000 23 O 4.436792 1.220689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.384634 0.457574 -0.735543 2 6 0 2.252271 -0.918495 -0.550934 3 6 0 1.239529 -1.364077 0.294870 4 6 0 0.880043 -0.571257 1.503894 5 6 0 1.075010 0.927721 1.335260 6 6 0 1.532318 1.305932 -0.030910 7 1 0 0.930381 -2.422670 0.303071 8 1 0 -0.186837 -0.760514 1.794482 9 1 0 0.128817 1.475828 1.594893 10 1 0 1.486051 2.380982 -0.268258 11 1 0 2.820367 -1.623406 -1.175970 12 1 0 3.040525 0.847695 -1.527555 13 1 0 1.843549 1.293414 2.072915 14 1 0 1.538933 -0.937468 2.339693 15 6 0 -0.275369 0.684171 -1.111153 16 6 0 -0.317210 -0.724347 -1.076007 17 8 0 -2.103525 0.041224 0.257133 18 1 0 0.013859 1.297684 -1.974062 19 1 0 0.028642 -1.401425 -1.863445 20 6 0 -1.466092 -1.119610 -0.217192 21 8 0 -1.940667 -2.184882 0.143771 22 6 0 -1.401150 1.155492 -0.250452 23 8 0 -1.839332 2.250066 0.065751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2259353 0.8725066 0.6692999 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.1683568548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.639703 Diff= 0.830D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.333023 Diff=-0.130D+02 RMSDP= 0.522D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.231435 Diff=-0.898D+00 RMSDP= 0.242D-02. It= 4 PL= 0.381D-02 DiagD=F ESCF= -1.370396 Diff=-0.139D+00 RMSDP= 0.301D-03. It= 5 PL= 0.180D-02 DiagD=F ESCF= -1.331368 Diff= 0.390D-01 RMSDP= 0.125D-03. It= 6 PL= 0.812D-03 DiagD=F ESCF= -1.331761 Diff=-0.393D-03 RMSDP= 0.123D-03. It= 7 PL= 0.137D-03 DiagD=F ESCF= -1.332000 Diff=-0.239D-03 RMSDP= 0.150D-04. It= 8 PL= 0.570D-04 DiagD=F ESCF= -1.331891 Diff= 0.109D-03 RMSDP= 0.102D-04. It= 9 PL= 0.420D-04 DiagD=F ESCF= -1.331893 Diff=-0.172D-05 RMSDP= 0.188D-04. It= 10 PL= 0.116D-04 DiagD=F ESCF= -1.331897 Diff=-0.373D-05 RMSDP= 0.288D-05. It= 11 PL= 0.729D-05 DiagD=F ESCF= -1.331895 Diff= 0.183D-05 RMSDP= 0.217D-05. 3-point extrapolation. It= 12 PL= 0.515D-05 DiagD=F ESCF= -1.331895 Diff=-0.740D-07 RMSDP= 0.514D-05. It= 13 PL= 0.191D-04 DiagD=F ESCF= -1.331895 Diff=-0.400D-07 RMSDP= 0.256D-05. It= 14 PL= 0.572D-05 DiagD=F ESCF= -1.331895 Diff= 0.781D-07 RMSDP= 0.193D-05. It= 15 PL= 0.430D-05 DiagD=F ESCF= -1.331895 Diff=-0.584D-07 RMSDP= 0.552D-05. It= 16 PL= 0.396D-06 DiagD=F ESCF= -1.331895 Diff=-0.277D-06 RMSDP= 0.141D-06. It= 17 PL= 0.761D-06 DiagD=F ESCF= -1.331895 Diff= 0.199D-06 RMSDP= 0.106D-06. It= 18 PL= 0.448D-06 DiagD=F ESCF= -1.331895 Diff=-0.195D-09 RMSDP= 0.171D-06. It= 19 PL= 0.956D-07 DiagD=F ESCF= -1.331895 Diff=-0.218D-09 RMSDP= 0.373D-07. Energy= -0.048947193495 NIter= 20. Dipole moment= 2.057294 -0.053247 -0.718385 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490899 -0.005079210 0.000869975 2 6 0.000091430 0.002270608 -0.001403180 3 6 0.001678089 0.002251767 -0.002455794 4 6 -0.000903453 -0.001534686 -0.000071066 5 6 -0.001418293 -0.001629128 0.000462668 6 6 0.001696892 -0.000354495 -0.001293658 7 1 -0.001297313 0.000763128 0.002103739 8 1 0.000874355 0.003293123 0.001003442 9 1 0.000311244 0.000168037 -0.000703903 10 1 -0.000442360 0.000235610 -0.000808570 11 1 0.000665606 -0.000197868 -0.000581103 12 1 0.000247873 -0.000309644 0.000190105 13 1 -0.001331326 0.000532557 -0.000301688 14 1 0.001804754 0.000425730 0.000052851 15 6 0.002321806 0.000314344 -0.004722625 16 6 -0.001295073 0.000386138 -0.000876402 17 8 -0.000928083 -0.001856060 0.001626348 18 1 -0.001261430 0.002267173 0.005104168 19 1 -0.000240460 -0.000894138 0.002076015 20 6 -0.000386542 0.000468401 0.000264791 21 8 0.000123070 -0.000263625 -0.000395430 22 6 -0.000298787 -0.002009675 -0.000675724 23 8 -0.000502899 0.000751912 0.000535042 ------------------------------------------------------------------- Cartesian Forces: Max 0.005104168 RMS 0.001568135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004114740 RMS 0.001279601 Search for a saddle point. Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 Eigenvalues --- -0.07410 -0.00109 0.01205 0.01427 0.01553 Eigenvalues --- 0.01803 0.02205 0.02561 0.02691 0.02928 Eigenvalues --- 0.03081 0.03409 0.03930 0.04131 0.04312 Eigenvalues --- 0.04791 0.05290 0.06731 0.07051 0.08253 Eigenvalues --- 0.08435 0.08930 0.09078 0.09726 0.10621 Eigenvalues --- 0.10826 0.11251 0.11828 0.12489 0.13319 Eigenvalues --- 0.15139 0.17143 0.19974 0.20493 0.20736 Eigenvalues --- 0.23159 0.27997 0.29327 0.31328 0.31770 Eigenvalues --- 0.32550 0.33034 0.33301 0.35245 0.35769 Eigenvalues --- 0.36023 0.37047 0.37312 0.37938 0.39449 Eigenvalues --- 0.40815 0.42658 0.44042 0.49210 0.54706 Eigenvalues --- 0.63672 0.66334 0.72909 0.81183 0.97435 Eigenvalues --- 1.19211 1.20525 2.928971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14920 0.10213 0.00902 -0.02488 0.14137 R6 R7 R8 R9 R10 1 0.00069 -0.19138 0.04335 0.01705 -0.02808 R11 R12 R13 R14 R15 1 0.02365 -0.00453 0.02166 0.00302 -0.00016 R16 R17 R18 R19 R20 1 0.00827 -0.12103 0.20369 0.01376 -0.03328 R21 R22 R23 R24 R25 1 0.01007 0.01222 -0.01576 -0.00151 0.00068 R26 A1 A2 A3 A4 1 0.00733 -0.01998 -0.01173 0.03589 0.02590 A5 A6 A7 A8 A9 1 -0.10877 0.04068 -0.10039 0.05312 0.03568 A10 A11 A12 A13 A14 1 0.04083 -0.04139 -0.05759 -0.05277 0.01107 A15 A16 A17 A18 A19 1 0.02906 -0.02402 0.05620 -0.01651 -0.06745 A20 A21 A22 A23 A24 1 -0.00202 0.04773 0.02176 0.01547 -0.01043 A25 A26 A27 A28 A29 1 0.04186 -0.04407 -0.03173 -0.08918 -0.02428 A30 A31 A32 A33 A34 1 0.01105 -0.11498 -0.03829 -0.01746 0.02867 A35 A36 A37 A38 A39 1 -0.05371 0.01255 -0.01196 -0.00058 0.02111 A40 A41 D1 D2 D3 1 -0.00194 -0.02070 0.03643 -0.03716 0.07549 D4 D5 D6 D7 D8 1 0.00190 0.14503 0.07144 0.13060 0.02691 D9 D10 D11 D12 D13 1 0.08769 -0.01599 0.13018 0.02649 0.08756 D14 D15 D16 D17 D18 1 0.13464 0.10098 -0.19041 0.00599 -0.11811 D19 D20 D21 D22 D23 1 0.07830 0.17480 0.11370 0.11660 -0.00996 D24 D25 D26 D27 D28 1 -0.07106 -0.06816 -0.00783 -0.03028 -0.01636 D29 D30 D31 D32 D33 1 0.03231 0.00986 0.02378 0.03433 0.01188 D34 D35 D36 D37 D38 1 0.02580 -0.13753 -0.03504 -0.10207 0.00042 D39 D40 D41 D42 D43 1 -0.10971 -0.00722 -0.10598 0.24413 -0.26282 D44 D45 D46 D47 D48 1 0.08729 0.09012 0.28028 -0.04008 0.01903 D49 D50 D51 D52 D53 1 -0.22312 -0.16401 -0.10808 -0.11160 0.24758 D54 D55 D56 D57 D58 1 0.24406 0.08164 0.08440 -0.02647 -0.07296 RFO step: Lambda0=7.918523094D-05 Lambda=-1.40310618D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.184 Iteration 1 RMS(Cart)= 0.02604800 RMS(Int)= 0.00045013 Iteration 2 RMS(Cart)= 0.00054118 RMS(Int)= 0.00011877 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 0.00411 0.00000 -0.00446 -0.00435 2.63124 R2 2.63389 -0.00065 0.00000 -0.00154 -0.00144 2.63245 R3 2.07842 -0.00010 0.00000 -0.00054 -0.00054 2.07788 R4 5.29808 -0.00321 0.00000 -0.04024 -0.04024 5.25783 R5 2.63180 0.00095 0.00000 -0.00136 -0.00135 2.63045 R6 2.07896 -0.00044 0.00000 0.00051 0.00051 2.07947 R7 4.96406 -0.00054 0.00000 -0.02977 -0.02979 4.93427 R8 2.81533 0.00047 0.00000 0.00052 0.00046 2.81580 R9 2.08407 -0.00004 0.00000 0.00002 0.00002 2.08409 R10 2.87424 0.00314 0.00000 -0.00086 -0.00098 2.87326 R11 2.11994 0.00151 0.00000 0.00116 0.00117 2.12112 R12 2.12693 -0.00010 0.00000 -0.00024 -0.00024 2.12670 R13 2.81474 0.00056 0.00000 0.00109 0.00104 2.81578 R14 2.12383 0.00031 0.00000 -0.00091 -0.00091 2.12292 R15 2.12837 -0.00008 0.00000 0.00023 0.00023 2.12860 R16 2.08231 -0.00020 0.00000 0.00112 0.00112 2.08343 R17 4.88410 0.00041 0.00000 -0.07293 -0.07290 4.81119 R18 2.66372 -0.00115 0.00000 -0.00231 -0.00228 2.66144 R19 2.07411 -0.00368 0.00000 -0.00512 -0.00511 2.06900 R20 2.82217 -0.00166 0.00000 0.00499 0.00498 2.82715 R21 2.06846 -0.00129 0.00000 0.00388 0.00388 2.07234 R22 2.81165 -0.00002 0.00000 -0.00505 -0.00503 2.80662 R23 2.65830 0.00102 0.00000 0.00390 0.00388 2.66218 R24 2.66751 -0.00162 0.00000 -0.00139 -0.00142 2.66609 R25 2.30695 -0.00017 0.00000 -0.00021 -0.00021 2.30674 R26 2.30677 -0.00080 0.00000 -0.00020 -0.00020 2.30656 A1 2.06643 -0.00044 0.00000 -0.00730 -0.00736 2.05907 A2 2.09657 -0.00028 0.00000 -0.00182 -0.00178 2.09479 A3 1.84821 0.00253 0.00000 0.00977 0.00981 1.85802 A4 2.10927 0.00064 0.00000 0.00767 0.00765 2.11692 A5 1.07452 -0.00245 0.00000 -0.00090 -0.00080 1.07371 A6 1.65076 -0.00036 0.00000 -0.01486 -0.01478 1.63598 A7 2.05451 0.00217 0.00000 0.00191 0.00173 2.05625 A8 2.10364 -0.00075 0.00000 0.00036 0.00047 2.10411 A9 2.11244 -0.00130 0.00000 -0.00224 -0.00217 2.11027 A10 2.09216 -0.00134 0.00000 0.01289 0.01261 2.10477 A11 2.11235 0.00021 0.00000 -0.00396 -0.00394 2.10841 A12 2.02321 0.00086 0.00000 -0.00213 -0.00208 2.02113 A13 1.98620 -0.00098 0.00000 -0.00330 -0.00387 1.98232 A14 1.92827 -0.00096 0.00000 0.00395 0.00404 1.93231 A15 1.86317 0.00091 0.00000 0.00501 0.00527 1.86844 A16 1.89324 0.00277 0.00000 -0.00093 -0.00072 1.89252 A17 1.90493 -0.00032 0.00000 0.00259 0.00270 1.90763 A18 1.88545 -0.00153 0.00000 -0.00760 -0.00767 1.87779 A19 1.97283 0.00279 0.00000 -0.00516 -0.00575 1.96708 A20 1.92528 -0.00074 0.00000 0.00105 0.00117 1.92645 A21 1.91224 -0.00115 0.00000 0.00060 0.00078 1.91302 A22 1.92467 -0.00075 0.00000 0.00425 0.00453 1.92920 A23 1.88470 -0.00134 0.00000 -0.00535 -0.00527 1.87943 A24 1.83883 0.00104 0.00000 0.00518 0.00511 1.84393 A25 2.09080 -0.00179 0.00000 -0.00088 -0.00127 2.08954 A26 2.10669 0.00027 0.00000 0.00165 0.00178 2.10847 A27 2.01795 0.00142 0.00000 -0.00360 -0.00339 2.01456 A28 2.19688 0.00106 0.00000 -0.00331 -0.00335 2.19354 A29 1.85315 0.00200 0.00000 -0.00465 -0.00462 1.84852 A30 2.06615 -0.00185 0.00000 0.00762 0.00764 2.07379 A31 2.20284 -0.00005 0.00000 0.00380 0.00362 2.20645 A32 1.87840 -0.00136 0.00000 0.00637 0.00632 1.88472 A33 2.08851 0.00153 0.00000 0.00339 0.00320 2.09172 A34 1.88040 0.00038 0.00000 0.00007 0.00006 1.88046 A35 1.27451 -0.00126 0.00000 0.00774 0.00762 1.28212 A36 1.90213 -0.00019 0.00000 -0.00279 -0.00276 1.89937 A37 2.34993 0.00026 0.00000 0.00410 0.00408 2.35401 A38 2.03111 -0.00007 0.00000 -0.00130 -0.00132 2.02979 A39 1.91049 -0.00083 0.00000 0.00101 0.00100 1.91150 A40 2.35023 0.00045 0.00000 -0.00311 -0.00311 2.34712 A41 2.02202 0.00042 0.00000 0.00208 0.00209 2.02410 D1 0.03898 -0.00133 0.00000 -0.00052 -0.00044 0.03855 D2 3.01249 -0.00063 0.00000 -0.00054 -0.00045 3.01204 D3 -2.94573 -0.00083 0.00000 0.00911 0.00909 -2.93664 D4 0.02778 -0.00014 0.00000 0.00910 0.00908 0.03686 D5 -1.11061 0.00031 0.00000 -0.00352 -0.00343 -1.11405 D6 1.86290 0.00101 0.00000 -0.00354 -0.00345 1.85945 D7 0.58277 -0.00008 0.00000 0.01847 0.01839 0.60116 D8 -2.96272 -0.00005 0.00000 0.00962 0.00950 -2.95322 D9 -2.71689 -0.00067 0.00000 0.00787 0.00784 -2.70905 D10 0.02080 -0.00064 0.00000 -0.00099 -0.00105 0.01975 D11 2.21490 0.00205 0.00000 0.03391 0.03390 2.24881 D12 -1.33059 0.00208 0.00000 0.02505 0.02501 -1.30558 D13 0.85932 0.00176 0.00000 -0.00806 -0.00809 0.85124 D14 -1.13189 0.00362 0.00000 0.00488 0.00493 -1.12696 D15 3.00809 0.00204 0.00000 -0.01309 -0.01311 2.99498 D16 -0.61642 0.00115 0.00000 0.01695 0.01709 -0.59932 D17 2.89108 0.00183 0.00000 -0.00426 -0.00422 2.88686 D18 2.69415 0.00039 0.00000 0.01670 0.01684 2.71099 D19 -0.08154 0.00107 0.00000 -0.00451 -0.00447 -0.08601 D20 0.54886 -0.00078 0.00000 -0.05286 -0.05296 0.49590 D21 2.68353 0.00141 0.00000 -0.05346 -0.05365 2.62988 D22 -1.55373 -0.00041 0.00000 -0.05754 -0.05761 -1.61134 D23 -2.94060 -0.00153 0.00000 -0.03328 -0.03324 -2.97384 D24 -0.80593 0.00066 0.00000 -0.03388 -0.03393 -0.83986 D25 1.23999 -0.00116 0.00000 -0.03796 -0.03789 1.20210 D26 0.04353 -0.00045 0.00000 0.06534 0.06517 0.10870 D27 2.20737 0.00004 0.00000 0.06793 0.06778 2.27515 D28 -2.05918 0.00021 0.00000 0.07514 0.07509 -1.98409 D29 -2.11033 -0.00060 0.00000 0.06321 0.06317 -2.04716 D30 0.05352 -0.00011 0.00000 0.06580 0.06578 0.11929 D31 2.07015 0.00006 0.00000 0.07301 0.07309 2.14324 D32 2.12249 -0.00016 0.00000 0.07138 0.07125 2.19373 D33 -1.99685 0.00034 0.00000 0.07397 0.07385 -1.92300 D34 0.01979 0.00051 0.00000 0.08118 0.08116 0.10095 D35 -0.59839 0.00043 0.00000 -0.05378 -0.05388 -0.65227 D36 2.92733 0.00062 0.00000 -0.04650 -0.04658 2.88076 D37 -2.76258 -0.00006 0.00000 -0.05462 -0.05463 -2.81721 D38 0.76315 0.00012 0.00000 -0.04734 -0.04733 0.71582 D39 1.51994 -0.00016 0.00000 -0.06004 -0.06015 1.45979 D40 -1.23752 0.00002 0.00000 -0.05276 -0.05285 -1.29037 D41 0.11759 -0.00037 0.00000 0.02616 0.02614 0.14373 D42 -2.52117 -0.00101 0.00000 -0.00273 -0.00279 -2.52396 D43 2.65079 0.00097 0.00000 0.02829 0.02831 2.67910 D44 0.01203 0.00034 0.00000 -0.00060 -0.00062 0.01141 D45 -1.42284 -0.00019 0.00000 0.00103 0.00099 -1.42185 D46 2.39248 -0.00299 0.00000 0.00296 0.00289 2.39537 D47 -0.01941 0.00000 0.00000 0.00057 0.00059 -0.01881 D48 -3.12624 -0.00141 0.00000 0.00118 0.00118 -3.12506 D49 2.56781 0.00228 0.00000 -0.00156 -0.00155 2.56626 D50 -0.53902 0.00088 0.00000 -0.00096 -0.00097 -0.53999 D51 -0.00100 -0.00056 0.00000 0.00043 0.00044 -0.00056 D52 -3.13818 -0.00019 0.00000 -0.00005 -0.00003 -3.13820 D53 -2.67867 -0.00068 0.00000 -0.02627 -0.02629 -2.70497 D54 0.46733 -0.00031 0.00000 -0.02675 -0.02677 0.44057 D55 -0.01122 0.00056 0.00000 -0.00010 -0.00010 -0.01132 D56 3.12686 0.00027 0.00000 0.00029 0.00029 3.12715 D57 0.01886 -0.00037 0.00000 -0.00026 -0.00027 0.01859 D58 3.13298 0.00075 0.00000 -0.00085 -0.00085 3.13213 Item Value Threshold Converged? Maximum Force 0.004115 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.133445 0.001800 NO RMS Displacement 0.026062 0.001200 NO Predicted change in Energy=-2.833615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341905 -0.591663 -0.361951 2 6 0 -1.285490 0.796342 -0.456877 3 6 0 -0.047657 1.409348 -0.284881 4 6 0 0.949760 0.849404 0.670048 5 6 0 0.828938 -0.653812 0.863829 6 6 0 -0.166866 -1.273957 -0.054883 7 1 0 0.107842 2.460561 -0.579937 8 1 0 1.995182 1.080969 0.333362 9 1 0 1.832397 -1.145187 0.746980 10 1 0 -0.112615 -2.371804 -0.140342 11 1 0 -2.154701 1.368389 -0.814830 12 1 0 -2.247877 -1.128388 -0.678474 13 1 0 0.503924 -0.873926 1.919626 14 1 0 0.788019 1.365825 1.656796 15 6 0 0.805645 -0.824583 -1.955505 16 6 0 0.708370 0.565216 -2.161681 17 8 0 2.986920 0.100645 -1.796757 18 1 0 0.199024 -1.588031 -2.453391 19 1 0 -0.061333 1.084563 -2.745157 20 6 0 2.074085 1.140311 -2.062176 21 8 0 2.544620 2.262939 -2.153551 22 6 0 2.254991 -1.102323 -1.709616 23 8 0 2.907562 -2.110471 -1.491423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392391 0.000000 3 C 2.384338 1.391974 0.000000 4 C 2.897141 2.503821 1.490055 0.000000 5 C 2.493784 2.884097 2.518845 1.520464 0.000000 6 C 1.393030 2.387270 2.695781 2.506201 1.490046 7 H 3.386054 2.173970 1.102854 2.206153 3.507671 8 H 3.797013 3.386488 2.159455 1.122446 2.156615 9 H 3.407684 3.865233 3.335414 2.182512 1.123403 10 H 2.174664 3.393077 3.784470 3.487342 2.201448 11 H 2.169687 1.100407 2.173053 3.480213 3.976090 12 H 1.099566 2.163303 3.381714 3.994378 3.474292 13 H 2.948280 3.411681 3.221402 2.174876 1.126406 14 H 3.527559 3.015189 2.114322 1.125399 2.170116 15 C 2.684332 3.040745 2.917115 3.117135 2.824597 16 C 2.963280 2.633487 2.192376 2.856172 3.264089 17 O 4.612666 4.531309 3.634161 3.285694 3.507822 18 H 2.782325 3.446024 3.707771 4.032439 3.503356 19 H 3.182652 2.611102 2.481659 3.569486 4.103573 20 C 4.190404 3.739257 2.780817 2.968801 3.651133 21 O 5.144284 4.438395 3.307634 3.537565 4.533827 22 C 3.874873 4.208241 3.693311 3.343003 2.976140 23 O 4.651930 5.205913 4.751651 4.155214 3.462621 6 7 8 9 10 6 C 0.000000 7 H 3.781239 0.000000 8 H 3.220382 2.509868 0.000000 9 H 2.157920 4.211438 2.270099 0.000000 10 H 1.102503 4.857323 4.072940 2.464752 0.000000 11 H 3.392786 2.523314 4.315377 4.965306 4.314404 12 H 2.177306 4.294145 4.889644 4.322134 2.528836 13 H 2.123363 4.186108 2.926038 1.792630 2.620539 14 H 3.287871 2.581484 1.813798 2.867694 4.243903 15 C 2.181760 3.629227 3.207030 2.908682 2.555760 16 C 2.930391 2.540646 2.854317 3.556574 3.658676 17 O 3.856167 3.916496 2.545975 3.058695 4.296956 18 H 2.446499 4.461977 4.256258 3.620275 2.462034 19 H 3.579291 2.571024 3.702235 4.555548 4.328298 20 C 3.857431 2.793958 2.397572 3.629500 4.561803 21 O 4.926073 2.907439 2.807787 4.531629 5.709181 22 C 2.938195 4.310518 3.001337 2.493048 3.111232 23 O 3.495069 5.437239 3.787818 2.664245 3.318913 11 12 13 14 15 11 H 0.000000 12 H 2.502233 0.000000 13 H 4.424196 3.793058 0.000000 14 H 3.842985 4.570694 2.272944 0.000000 15 C 3.856671 3.323718 3.887173 4.224561 0.000000 16 C 3.264394 3.715857 4.332435 3.902318 1.408372 17 O 5.385872 5.492193 4.574556 4.285193 2.374702 18 H 4.118898 3.057601 4.441417 5.095666 1.094866 19 H 2.861627 3.734877 5.090716 4.491959 2.240545 20 C 4.414807 5.073557 4.730465 3.941519 2.341181 21 O 4.967495 6.053509 5.531286 4.290595 3.549091 22 C 5.133268 4.619497 4.036062 4.424533 1.496063 23 O 6.179543 5.310736 4.352215 5.146687 2.507376 16 17 18 19 20 16 C 0.000000 17 O 2.353887 0.000000 18 H 2.231816 3.324930 0.000000 19 H 1.096635 3.340569 2.701050 0.000000 20 C 1.485197 1.408766 3.333579 2.242672 0.000000 21 O 2.500828 2.235720 4.519037 2.920540 1.220675 22 C 2.318854 1.410832 2.239668 3.349653 2.277374 23 O 3.527746 2.233509 2.921387 4.538108 3.404119 21 22 23 21 O 0.000000 22 C 3.406751 0.000000 23 O 4.438114 1.220581 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.377765 0.433092 -0.756605 2 6 0 2.241359 -0.937006 -0.549296 3 6 0 1.239039 -1.366373 0.315915 4 6 0 0.870689 -0.556491 1.511186 5 6 0 1.115648 0.933747 1.335132 6 6 0 1.534800 1.288010 -0.050164 7 1 0 0.926402 -2.423763 0.337602 8 1 0 -0.208963 -0.709717 1.777195 9 1 0 0.203270 1.517934 1.632328 10 1 0 1.476752 2.359599 -0.302832 11 1 0 2.797464 -1.654938 -1.170759 12 1 0 3.018420 0.805506 -1.568955 13 1 0 1.931968 1.267990 2.035628 14 1 0 1.489931 -0.936225 2.370758 15 6 0 -0.271397 0.680141 -1.112345 16 6 0 -0.330628 -0.726476 -1.074478 17 8 0 -2.105479 0.054267 0.260111 18 1 0 0.026012 1.283759 -1.976014 19 1 0 0.027962 -1.414333 -1.849639 20 6 0 -1.478785 -1.114202 -0.215866 21 8 0 -1.963983 -2.174076 0.146482 22 6 0 -1.393966 1.161360 -0.248358 23 8 0 -1.820084 2.260981 0.066403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243458 0.8701072 0.6691251 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 423.9660775446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.581386 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.342585 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.232973 Diff=-0.890D+00 RMSDP= 0.239D-02. It= 4 PL= 0.361D-02 DiagD=F ESCF= -1.369536 Diff=-0.137D+00 RMSDP= 0.305D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.331182 Diff= 0.384D-01 RMSDP= 0.132D-03. It= 6 PL= 0.699D-03 DiagD=F ESCF= -1.331594 Diff=-0.412D-03 RMSDP= 0.140D-03. It= 7 PL= 0.940D-04 DiagD=F ESCF= -1.331880 Diff=-0.286D-03 RMSDP= 0.257D-04. It= 8 PL= 0.757D-04 DiagD=F ESCF= -1.331763 Diff= 0.116D-03 RMSDP= 0.191D-04. It= 9 PL= 0.542D-04 DiagD=F ESCF= -1.331769 Diff=-0.572D-05 RMSDP= 0.376D-04. It= 10 PL= 0.141D-04 DiagD=F ESCF= -1.331784 Diff=-0.144D-04 RMSDP= 0.521D-05. It= 11 PL= 0.142D-04 DiagD=F ESCF= -1.331776 Diff= 0.742D-05 RMSDP= 0.393D-05. 3-point extrapolation. It= 12 PL= 0.986D-05 DiagD=F ESCF= -1.331776 Diff=-0.241D-06 RMSDP= 0.994D-05. It= 13 PL= 0.377D-04 DiagD=F ESCF= -1.331776 Diff=-0.112D-06 RMSDP= 0.455D-05. It= 14 PL= 0.106D-04 DiagD=F ESCF= -1.331776 Diff= 0.222D-06 RMSDP= 0.344D-05. It= 15 PL= 0.806D-05 DiagD=F ESCF= -1.331776 Diff=-0.185D-06 RMSDP= 0.106D-04. It= 16 PL= 0.103D-05 DiagD=F ESCF= -1.331777 Diff=-0.994D-06 RMSDP= 0.958D-07. It= 17 PL= 0.732D-06 DiagD=F ESCF= -1.331777 Diff= 0.745D-06 RMSDP= 0.712D-07. Energy= -0.048942850171 NIter= 18. Dipole moment= 2.050530 -0.069188 -0.718486 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000498035 -0.007272833 0.000440076 2 6 0.000918754 0.006985589 -0.000605578 3 6 0.001668762 0.003151887 -0.002176453 4 6 -0.001329648 -0.001178188 -0.000107587 5 6 -0.001992367 -0.001227830 -0.000367179 6 6 0.001742952 -0.004259603 0.000397167 7 1 -0.001065044 0.000629771 0.001893363 8 1 0.000524718 0.003407218 0.000594889 9 1 0.000237153 0.000172455 -0.001422121 10 1 -0.000993273 0.000237840 -0.000202401 11 1 0.000712354 -0.000159270 -0.000521427 12 1 0.000345890 -0.000879406 0.000405545 13 1 -0.000853663 0.000442592 -0.000316045 14 1 0.001191985 0.000233570 -0.000030045 15 6 0.005636351 0.003213777 -0.004931069 16 6 -0.004185665 0.001595669 -0.001562695 17 8 -0.001402705 -0.001522073 0.001462142 18 1 -0.001638244 0.000591025 0.003990517 19 1 0.001156743 -0.001764287 0.002576049 20 6 0.000616701 -0.000606517 0.000537919 21 8 0.000026402 -0.000367662 -0.000372070 22 6 -0.001353173 -0.002318403 -0.000371733 23 8 -0.000463017 0.000894678 0.000688736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007272833 RMS 0.002124263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008867166 RMS 0.001555996 Search for a saddle point. Step number 22 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 Eigenvalues --- -0.06852 0.00351 0.00936 0.01383 0.01485 Eigenvalues --- 0.01812 0.02184 0.02598 0.02759 0.02909 Eigenvalues --- 0.03120 0.03403 0.03945 0.04141 0.04339 Eigenvalues --- 0.04790 0.05407 0.06679 0.07072 0.08264 Eigenvalues --- 0.08478 0.08920 0.09030 0.09727 0.10632 Eigenvalues --- 0.10912 0.11627 0.11858 0.12596 0.13478 Eigenvalues --- 0.15134 0.17156 0.20085 0.20546 0.21385 Eigenvalues --- 0.23170 0.28074 0.29431 0.31345 0.31808 Eigenvalues --- 0.32594 0.33135 0.33722 0.35308 0.35827 Eigenvalues --- 0.36026 0.37169 0.37314 0.38146 0.39547 Eigenvalues --- 0.40916 0.42702 0.44181 0.49766 0.54959 Eigenvalues --- 0.63810 0.66579 0.73051 0.81343 0.97617 Eigenvalues --- 1.19213 1.20530 2.933801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13267 -0.10196 -0.00923 0.05816 -0.13914 R6 R7 R8 R9 R10 1 0.00056 0.16015 -0.04198 -0.01633 0.02418 R11 R12 R13 R14 R15 1 -0.02141 0.00462 -0.01875 -0.00265 -0.00117 R16 R17 R18 R19 R20 1 -0.00451 0.10948 -0.19994 -0.02007 0.04503 R21 R22 R23 R24 R25 1 0.00103 -0.02335 0.02342 -0.00256 -0.00092 R26 A1 A2 A3 A4 1 -0.00699 0.00884 0.00186 -0.02997 -0.00898 A5 A6 A7 A8 A9 1 0.09282 -0.05065 0.09288 -0.04766 -0.03398 A10 A11 A12 A13 A14 1 -0.02697 0.03847 0.05124 0.04699 -0.00121 A15 A16 A17 A18 A19 1 -0.02999 0.01831 -0.04693 0.00970 0.04965 A20 A21 A22 A23 A24 1 0.00264 -0.03637 -0.02046 -0.00856 0.00966 A25 A26 A27 A28 A29 1 -0.02808 0.04178 0.01990 0.07322 0.01101 A30 A31 A32 A33 A34 1 0.00093 0.10820 0.05177 0.02206 -0.02817 A35 A36 A37 A38 A39 1 0.03956 -0.01750 0.02125 -0.00376 -0.01681 A40 A41 D1 D2 D3 1 -0.00644 0.02478 -0.06290 0.00871 -0.07343 D4 D5 D6 D7 D8 1 -0.00182 -0.15560 -0.08398 -0.08891 0.00914 D9 D10 D11 D12 D13 1 -0.07713 0.02092 -0.08493 0.01312 -0.07197 D14 D15 D16 D17 D18 1 -0.10407 -0.09794 0.20376 -0.02013 0.13320 D19 D20 D21 D22 D23 1 -0.09069 -0.18388 -0.12687 -0.13333 0.02787 D24 D25 D26 D27 D28 1 0.08489 0.07843 0.02935 0.04094 0.03284 D29 D30 D31 D32 D33 1 -0.01509 -0.00350 -0.01160 -0.01104 0.00054 D34 D35 D36 D37 D38 1 -0.00756 0.10118 0.00240 0.07676 -0.02202 D39 D40 D41 D42 D43 1 0.08082 -0.01795 0.17335 -0.23051 0.30604 D44 D45 D46 D47 D48 1 -0.09783 -0.10387 -0.25936 0.04802 -0.01033 D49 D50 D51 D52 D53 1 0.19946 0.14111 0.11771 0.12152 -0.28169 D54 D55 D56 D57 D58 1 -0.27787 -0.08577 -0.08871 0.02434 0.07013 RFO step: Lambda0=2.214212408D-04 Lambda=-8.67886825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375393 RMS(Int)= 0.00016177 Iteration 2 RMS(Cart)= 0.00020617 RMS(Int)= 0.00008952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63124 0.00887 0.00000 0.00648 0.00648 2.63772 R2 2.63245 -0.00012 0.00000 0.00466 0.00467 2.63712 R3 2.07788 0.00003 0.00000 0.00076 0.00076 2.07864 R4 5.25783 -0.00238 0.00000 -0.00057 -0.00058 5.25725 R5 2.63045 0.00013 0.00000 0.00610 0.00611 2.63656 R6 2.07947 -0.00048 0.00000 -0.00094 -0.00094 2.07852 R7 4.93427 -0.00020 0.00000 0.00531 0.00530 4.93957 R8 2.81580 -0.00035 0.00000 0.00142 0.00141 2.81721 R9 2.08409 -0.00006 0.00000 -0.00077 -0.00077 2.08332 R10 2.87326 0.00423 0.00000 0.00370 0.00368 2.87694 R11 2.12112 0.00115 0.00000 0.00101 0.00103 2.12215 R12 2.12670 -0.00009 0.00000 -0.00009 -0.00009 2.12661 R13 2.81578 -0.00005 0.00000 -0.00225 -0.00226 2.81352 R14 2.12292 0.00028 0.00000 0.00073 0.00073 2.12366 R15 2.12860 -0.00014 0.00000 -0.00094 -0.00094 2.12766 R16 2.08343 -0.00027 0.00000 -0.00166 -0.00166 2.08177 R17 4.81119 0.00025 0.00000 0.02398 0.02401 4.83520 R18 2.66144 -0.00140 0.00000 0.00686 0.00692 2.66836 R19 2.06900 -0.00139 0.00000 0.00948 0.00949 2.07849 R20 2.82715 -0.00271 0.00000 -0.00938 -0.00937 2.81778 R21 2.07234 -0.00298 0.00000 -0.00677 -0.00677 2.06557 R22 2.80662 0.00039 0.00000 0.00448 0.00449 2.81111 R23 2.66218 0.00041 0.00000 -0.00073 -0.00078 2.66140 R24 2.66609 -0.00200 0.00000 0.00116 0.00111 2.66720 R25 2.30674 -0.00030 0.00000 -0.00016 -0.00016 2.30659 R26 2.30656 -0.00086 0.00000 0.00015 0.00015 2.30671 A1 2.05907 0.00007 0.00000 0.00471 0.00468 2.06375 A2 2.09479 0.00010 0.00000 0.00542 0.00543 2.10022 A3 1.85802 0.00227 0.00000 -0.00523 -0.00525 1.85277 A4 2.11692 -0.00019 0.00000 -0.00877 -0.00878 2.10813 A5 1.07371 -0.00234 0.00000 -0.00291 -0.00287 1.07084 A6 1.63598 -0.00008 0.00000 0.01169 0.01174 1.64772 A7 2.05625 0.00216 0.00000 -0.00239 -0.00246 2.05379 A8 2.10411 -0.00064 0.00000 -0.00046 -0.00044 2.10367 A9 2.11027 -0.00138 0.00000 0.00145 0.00144 2.11172 A10 2.10477 -0.00228 0.00000 -0.01566 -0.01596 2.08880 A11 2.10841 0.00070 0.00000 0.00112 0.00074 2.10916 A12 2.02113 0.00133 0.00000 0.00078 0.00043 2.02156 A13 1.98232 0.00019 0.00000 0.00307 0.00299 1.98532 A14 1.93231 -0.00164 0.00000 -0.00299 -0.00300 1.92931 A15 1.86844 0.00045 0.00000 0.00223 0.00229 1.87073 A16 1.89252 0.00262 0.00000 0.00303 0.00306 1.89558 A17 1.90763 -0.00060 0.00000 -0.00227 -0.00226 1.90538 A18 1.87779 -0.00116 0.00000 -0.00353 -0.00353 1.87426 A19 1.96708 0.00367 0.00000 0.00322 0.00313 1.97022 A20 1.92645 -0.00070 0.00000 -0.00517 -0.00516 1.92128 A21 1.91302 -0.00163 0.00000 -0.00233 -0.00230 1.91072 A22 1.92920 -0.00146 0.00000 -0.00337 -0.00332 1.92588 A23 1.87943 -0.00130 0.00000 0.00145 0.00146 1.88088 A24 1.84393 0.00122 0.00000 0.00659 0.00658 1.85051 A25 2.08954 -0.00315 0.00000 -0.01257 -0.01270 2.07684 A26 2.10847 0.00075 0.00000 -0.00204 -0.00200 2.10647 A27 2.01456 0.00239 0.00000 0.01042 0.01042 2.02498 A28 2.19354 0.00082 0.00000 0.00782 0.00772 2.20125 A29 1.84852 0.00286 0.00000 0.00986 0.00984 1.85837 A30 2.07379 -0.00224 0.00000 -0.00458 -0.00470 2.06909 A31 2.20645 0.00031 0.00000 -0.01040 -0.01062 2.19583 A32 1.88472 -0.00241 0.00000 -0.01143 -0.01158 1.87314 A33 2.09172 0.00208 0.00000 0.00432 0.00390 2.09562 A34 1.88046 0.00034 0.00000 0.00104 0.00095 1.88141 A35 1.28212 -0.00112 0.00000 -0.00039 -0.00054 1.28158 A36 1.89937 0.00022 0.00000 0.00401 0.00401 1.90338 A37 2.35401 0.00000 0.00000 -0.00295 -0.00295 2.35106 A38 2.02979 -0.00022 0.00000 -0.00105 -0.00105 2.02874 A39 1.91150 -0.00101 0.00000 -0.00351 -0.00353 1.90796 A40 2.34712 0.00067 0.00000 0.00542 0.00542 2.35254 A41 2.02410 0.00037 0.00000 -0.00167 -0.00168 2.02243 D1 0.03855 -0.00117 0.00000 -0.00080 -0.00072 0.03782 D2 3.01204 -0.00038 0.00000 -0.01002 -0.00997 3.00207 D3 -2.93664 -0.00101 0.00000 -0.00900 -0.00897 -2.94561 D4 0.03686 -0.00022 0.00000 -0.01822 -0.01822 0.01864 D5 -1.11405 0.00046 0.00000 0.00445 0.00454 -1.10950 D6 1.85945 0.00125 0.00000 -0.00477 -0.00470 1.85475 D7 0.60116 -0.00089 0.00000 0.01371 0.01372 0.61488 D8 -2.95322 -0.00038 0.00000 0.00439 0.00443 -2.94879 D9 -2.70905 -0.00102 0.00000 0.02346 0.02344 -2.68562 D10 0.01975 -0.00051 0.00000 0.01414 0.01415 0.03390 D11 2.24881 0.00074 0.00000 0.00342 0.00340 2.25221 D12 -1.30558 0.00125 0.00000 -0.00589 -0.00589 -1.31146 D13 0.85124 0.00156 0.00000 0.00631 0.00632 0.85756 D14 -1.12696 0.00274 0.00000 -0.00123 -0.00124 -1.12820 D15 2.99498 0.00224 0.00000 0.01535 0.01536 3.01034 D16 -0.59932 0.00147 0.00000 -0.02320 -0.02313 -0.62245 D17 2.88686 0.00206 0.00000 0.02361 0.02359 2.91045 D18 2.71099 0.00060 0.00000 -0.01375 -0.01365 2.69734 D19 -0.08601 0.00119 0.00000 0.03306 0.03307 -0.05294 D20 0.49590 -0.00065 0.00000 0.03438 0.03431 0.53021 D21 2.62988 0.00168 0.00000 0.03831 0.03821 2.66809 D22 -1.61134 -0.00033 0.00000 0.03378 0.03371 -1.57763 D23 -2.97384 -0.00129 0.00000 -0.00993 -0.00987 -2.98372 D24 -0.83986 0.00105 0.00000 -0.00600 -0.00597 -0.84584 D25 1.20210 -0.00096 0.00000 -0.01052 -0.01047 1.19163 D26 0.10870 -0.00039 0.00000 -0.01928 -0.01934 0.08936 D27 2.27515 -0.00014 0.00000 -0.02526 -0.02529 2.24986 D28 -1.98409 -0.00002 0.00000 -0.02162 -0.02164 -2.00572 D29 -2.04716 -0.00036 0.00000 -0.01980 -0.01982 -2.06698 D30 0.11929 -0.00011 0.00000 -0.02577 -0.02578 0.09352 D31 2.14324 0.00001 0.00000 -0.02213 -0.02212 2.12112 D32 2.19373 -0.00011 0.00000 -0.01604 -0.01607 2.17766 D33 -1.92300 0.00014 0.00000 -0.02201 -0.02203 -1.94503 D34 0.10095 0.00026 0.00000 -0.01837 -0.01837 0.08258 D35 -0.65227 0.00113 0.00000 -0.00127 -0.00131 -0.65359 D36 2.88076 0.00093 0.00000 0.01006 0.01008 2.89083 D37 -2.81721 0.00046 0.00000 0.00570 0.00566 -2.81155 D38 0.71582 0.00026 0.00000 0.01702 0.01705 0.73287 D39 1.45979 0.00049 0.00000 -0.00119 -0.00124 1.45855 D40 -1.29037 0.00030 0.00000 0.01014 0.01015 -1.28022 D41 0.14373 -0.00064 0.00000 -0.03805 -0.03799 0.10573 D42 -2.52396 -0.00104 0.00000 -0.00072 -0.00096 -2.52492 D43 2.67910 0.00099 0.00000 -0.01858 -0.01831 2.66079 D44 0.01141 0.00058 0.00000 0.01876 0.01872 0.03014 D45 -1.42185 -0.00034 0.00000 0.00778 0.00778 -1.41407 D46 2.39537 -0.00386 0.00000 -0.01899 -0.01905 2.37632 D47 -0.01881 -0.00026 0.00000 -0.00837 -0.00841 -0.02722 D48 -3.12506 -0.00164 0.00000 -0.01758 -0.01760 3.14052 D49 2.56626 0.00233 0.00000 0.01416 0.01413 2.58038 D50 -0.53999 0.00095 0.00000 0.00495 0.00493 -0.53506 D51 -0.00056 -0.00072 0.00000 -0.02336 -0.02327 -0.02383 D52 -3.13820 -0.00030 0.00000 -0.02548 -0.02545 3.11953 D53 -2.70497 -0.00064 0.00000 0.01541 0.01554 -2.68943 D54 0.44057 -0.00022 0.00000 0.01329 0.01336 0.45393 D55 -0.01132 0.00055 0.00000 0.01779 0.01788 0.00655 D56 3.12715 0.00022 0.00000 0.01946 0.01959 -3.13644 D57 0.01859 -0.00021 0.00000 -0.00619 -0.00621 0.01238 D58 3.13213 0.00089 0.00000 0.00128 0.00121 3.13335 Item Value Threshold Converged? Maximum Force 0.008867 0.000450 NO RMS Force 0.001556 0.000300 NO Maximum Displacement 0.056801 0.001800 NO RMS Displacement 0.013819 0.001200 NO Predicted change in Energy=-3.308290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335925 -0.595320 -0.355813 2 6 0 -1.283903 0.795815 -0.457582 3 6 0 -0.040928 1.410712 -0.304217 4 6 0 0.943235 0.853893 0.667309 5 6 0 0.833858 -0.652891 0.855393 6 6 0 -0.156187 -1.280592 -0.062471 7 1 0 0.105671 2.466832 -0.584413 8 1 0 1.992107 1.100296 0.350668 9 1 0 1.842563 -1.131798 0.728628 10 1 0 -0.106610 -2.377638 -0.149688 11 1 0 -2.156220 1.362993 -0.814191 12 1 0 -2.245608 -1.140103 -0.648417 13 1 0 0.513774 -0.877146 1.911297 14 1 0 0.761295 1.363625 1.653965 15 6 0 0.802976 -0.817193 -1.962013 16 6 0 0.704427 0.578881 -2.149379 17 8 0 2.982714 0.090600 -1.781478 18 1 0 0.191280 -1.583144 -2.460918 19 1 0 -0.054630 1.092211 -2.745275 20 6 0 2.080100 1.136809 -2.053874 21 8 0 2.562849 2.253261 -2.155521 22 6 0 2.243003 -1.109219 -1.708181 23 8 0 2.888994 -2.120517 -1.484618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395822 0.000000 3 C 2.388271 1.395208 0.000000 4 C 2.888177 2.495776 1.490801 0.000000 5 C 2.485617 2.882285 2.523570 1.522412 0.000000 6 C 1.395503 2.395689 2.704596 2.509449 1.488849 7 H 3.392231 2.176993 1.102448 2.206784 3.512260 8 H 3.801319 3.387952 2.158348 1.122991 2.161008 9 H 3.400972 3.859738 3.328463 2.180715 1.123791 10 H 2.174939 3.398768 3.792069 3.494632 2.206676 11 H 2.172092 1.099907 2.176421 3.472844 3.973898 12 H 1.099967 2.170039 3.389061 3.984453 3.461492 13 H 2.939490 3.412042 3.232722 2.174497 1.125911 14 H 3.503570 2.993973 2.116662 1.125353 2.170097 15 C 2.684027 3.036474 2.902417 3.118579 2.822362 16 C 2.959504 2.619675 2.156877 2.840140 3.250026 17 O 4.599309 4.522616 3.614887 3.276988 3.481875 18 H 2.782016 3.442232 3.697086 4.036135 3.503740 19 H 3.193588 2.613906 2.461787 3.563462 4.098732 20 C 4.189619 3.739110 2.763166 2.962658 3.635929 21 O 5.153038 4.450242 3.304069 3.542563 4.527774 22 C 3.860274 4.199074 3.679335 3.344571 2.960715 23 O 4.631454 5.193541 4.737865 4.154983 3.442842 6 7 8 9 10 6 C 0.000000 7 H 3.792648 0.000000 8 H 3.233339 2.510067 0.000000 9 H 2.154757 4.206068 2.268803 0.000000 10 H 1.101623 4.868566 4.092798 2.474436 0.000000 11 H 3.399082 2.527332 4.316772 4.959288 4.316802 12 H 2.174569 4.306110 4.896507 4.313868 2.521018 13 H 2.123058 4.192530 2.920841 1.797006 2.623740 14 H 3.283262 2.580163 1.811856 2.872721 4.243050 15 C 2.177841 3.628889 3.230989 2.901598 2.558682 16 C 2.924633 2.524279 2.860110 3.536199 3.660266 17 O 3.832473 3.918778 2.558678 3.015765 4.277717 18 H 2.442297 4.464404 4.283555 3.619897 2.462060 19 H 3.583008 2.566048 3.711342 4.540216 4.333546 20 C 3.848440 2.797615 2.406428 3.597961 4.556200 21 O 4.925661 2.924332 2.817100 4.505081 5.709169 22 C 2.914419 4.314995 3.030473 2.469595 3.091677 23 O 3.464260 5.440682 3.813964 2.640273 3.289649 11 12 13 14 15 11 H 0.000000 12 H 2.510171 0.000000 13 H 4.424406 3.772991 0.000000 14 H 3.821477 4.539942 2.269040 0.000000 15 C 3.850655 3.335216 3.884554 4.222914 0.000000 16 C 3.252823 3.729678 4.318038 3.883874 1.412034 17 O 5.381753 5.489426 4.546293 4.284573 2.368108 18 H 4.111226 3.069180 4.440573 5.093193 1.099890 19 H 2.866896 3.765690 5.087741 4.482489 2.234907 20 C 4.419771 5.086392 4.715079 3.941924 2.336152 21 O 4.986116 6.075157 5.526044 4.306882 3.544332 22 C 5.124862 4.612123 4.018048 4.428819 1.491102 23 O 6.167535 5.293824 4.326647 5.149471 2.505599 16 17 18 19 20 16 C 0.000000 17 O 2.358889 0.000000 18 H 2.243820 3.324930 0.000000 19 H 1.093054 3.340297 2.701639 0.000000 20 C 1.487575 1.408355 3.336385 2.244348 0.000000 21 O 2.501464 2.234569 4.520577 2.923533 1.220592 22 C 2.326274 1.411421 2.236244 3.346785 2.278307 23 O 3.535674 2.232924 2.918834 4.536055 3.404193 21 22 23 21 O 0.000000 22 C 3.407152 0.000000 23 O 4.436938 1.220659 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378059 0.433667 -0.743228 2 6 0 2.238624 -0.941371 -0.547910 3 6 0 1.219829 -1.375266 0.300852 4 6 0 0.870437 -0.570609 1.506232 5 6 0 1.106262 0.923693 1.335401 6 6 0 1.524644 1.289647 -0.045796 7 1 0 0.919887 -2.435783 0.327854 8 1 0 -0.203514 -0.733645 1.791114 9 1 0 0.184636 1.495820 1.628972 10 1 0 1.472519 2.360548 -0.298834 11 1 0 2.797980 -1.653916 -1.171765 12 1 0 3.036559 0.818207 -1.535967 13 1 0 1.917781 1.258670 2.040315 14 1 0 1.504781 -0.950203 2.354722 15 6 0 -0.269020 0.673744 -1.116507 16 6 0 -0.321002 -0.736450 -1.066580 17 8 0 -2.094442 0.067549 0.264905 18 1 0 0.035379 1.281147 -1.981470 19 1 0 0.022471 -1.417246 -1.849721 20 6 0 -1.481797 -1.106966 -0.213262 21 8 0 -1.985482 -2.160908 0.140791 22 6 0 -1.379835 1.168699 -0.253665 23 8 0 -1.795786 2.271317 0.064500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252428 0.8749476 0.6709787 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.3566001665 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.559734 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.511D-01 DiagD=T ESCF= -0.357629 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.247033 Diff=-0.889D+00 RMSDP= 0.239D-02. It= 4 PL= 0.403D-02 DiagD=F ESCF= -1.383165 Diff=-0.136D+00 RMSDP= 0.306D-03. It= 5 PL= 0.162D-02 DiagD=F ESCF= -1.345004 Diff= 0.382D-01 RMSDP= 0.137D-03. It= 6 PL= 0.718D-03 DiagD=F ESCF= -1.345436 Diff=-0.432D-03 RMSDP= 0.150D-03. It= 7 PL= 0.111D-03 DiagD=F ESCF= -1.345757 Diff=-0.321D-03 RMSDP= 0.305D-04. It= 8 PL= 0.899D-04 DiagD=F ESCF= -1.345631 Diff= 0.126D-03 RMSDP= 0.226D-04. It= 9 PL= 0.625D-04 DiagD=F ESCF= -1.345639 Diff=-0.807D-05 RMSDP= 0.498D-04. It= 10 PL= 0.130D-04 DiagD=F ESCF= -1.345663 Diff=-0.244D-04 RMSDP= 0.518D-05. It= 11 PL= 0.135D-04 DiagD=F ESCF= -1.345649 Diff= 0.141D-04 RMSDP= 0.394D-05. 3-point extrapolation. It= 12 PL= 0.901D-05 DiagD=F ESCF= -1.345650 Diff=-0.244D-06 RMSDP= 0.896D-05. It= 13 PL= 0.325D-04 DiagD=F ESCF= -1.345650 Diff=-0.147D-06 RMSDP= 0.468D-05. It= 14 PL= 0.992D-05 DiagD=F ESCF= -1.345649 Diff= 0.283D-06 RMSDP= 0.355D-05. It= 15 PL= 0.759D-05 DiagD=F ESCF= -1.345650 Diff=-0.198D-06 RMSDP= 0.112D-04. It= 16 PL= 0.107D-05 DiagD=F ESCF= -1.345651 Diff=-0.112D-05 RMSDP= 0.107D-06. It= 17 PL= 0.692D-06 DiagD=F ESCF= -1.345650 Diff= 0.850D-06 RMSDP= 0.554D-07. Energy= -0.049452692200 NIter= 18. Dipole moment= 2.085293 -0.084654 -0.707144 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001892366 0.000376028 -0.000758958 2 6 -0.001252704 -0.002865341 -0.001257325 3 6 0.003214722 0.000792586 -0.002806699 4 6 -0.000100810 -0.001381164 0.000386686 5 6 0.000096462 -0.000143235 -0.000342819 6 6 0.003054313 -0.000643760 -0.002783637 7 1 -0.000874819 0.000667367 0.001275410 8 1 0.000268446 0.002736503 0.000547036 9 1 0.000121119 0.000013952 -0.000590629 10 1 -0.000468344 -0.000068376 0.000032329 11 1 0.000462686 -0.000094791 -0.000010359 12 1 0.000305370 0.000085321 0.000121372 13 1 -0.000583927 0.000189699 -0.000185415 14 1 0.000943579 0.000262417 -0.000052695 15 6 -0.001607687 -0.003736899 -0.000288387 16 6 -0.000745353 0.001472530 0.001419594 17 8 -0.001236877 -0.001105951 0.000961801 18 1 0.000271182 0.003849008 0.004039620 19 1 -0.000243047 -0.000174622 0.000593165 20 6 0.000304575 -0.000200245 0.000078255 21 8 0.000103515 0.000104121 -0.000085958 22 6 0.000287515 -0.000636730 -0.000777298 23 8 -0.000427550 0.000501581 0.000484910 ------------------------------------------------------------------- Cartesian Forces: Max 0.004039620 RMS 0.001350419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005060913 RMS 0.001308838 Search for a saddle point. Step number 23 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 Eigenvalues --- -0.09327 0.00343 0.01021 0.01196 0.01485 Eigenvalues --- 0.01892 0.02185 0.02404 0.02743 0.02863 Eigenvalues --- 0.03092 0.03340 0.03950 0.04139 0.04343 Eigenvalues --- 0.04704 0.05452 0.06274 0.07131 0.08066 Eigenvalues --- 0.08473 0.08924 0.09133 0.09722 0.10496 Eigenvalues --- 0.10663 0.11604 0.11777 0.12604 0.13512 Eigenvalues --- 0.15100 0.17154 0.20092 0.20756 0.21366 Eigenvalues --- 0.23575 0.28021 0.29380 0.31329 0.31776 Eigenvalues --- 0.32594 0.33138 0.33770 0.35321 0.35812 Eigenvalues --- 0.36046 0.37145 0.37311 0.38223 0.39514 Eigenvalues --- 0.40911 0.42685 0.44163 0.49708 0.55019 Eigenvalues --- 0.63657 0.66000 0.73035 0.81322 0.96809 Eigenvalues --- 1.19194 1.20525 2.931671000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.15675 -0.12584 -0.00616 0.11820 -0.15571 R6 R7 R8 R9 R10 1 0.00455 0.17980 -0.04785 -0.01451 0.02233 R11 R12 R13 R14 R15 1 -0.01811 0.00363 -0.01826 -0.00423 0.00057 R16 R17 R18 R19 R20 1 -0.00385 0.08265 -0.21513 -0.01112 0.03645 R21 R22 R23 R24 R25 1 0.00423 -0.01451 0.01808 0.00595 -0.00242 R26 A1 A2 A3 A4 1 -0.00659 0.01822 -0.00668 -0.03014 -0.00788 A5 A6 A7 A8 A9 1 0.12059 -0.06080 0.07537 -0.04784 -0.01431 A10 A11 A12 A13 A14 1 0.00045 0.05102 0.03552 0.04969 -0.01049 A15 A16 A17 A18 A19 1 -0.03585 0.00403 -0.04518 0.03666 0.04384 A20 A21 A22 A23 A24 1 0.01142 -0.03284 -0.01668 -0.00341 -0.00623 A25 A26 A27 A28 A29 1 -0.00166 0.04536 0.00348 0.03305 0.01644 A30 A31 A32 A33 A34 1 0.01472 0.11262 0.05157 0.01229 -0.03231 A35 A36 A37 A38 A39 1 0.04543 -0.01672 0.01406 0.00264 -0.01561 A40 A41 D1 D2 D3 1 -0.00235 0.01861 -0.02046 0.06127 -0.04571 D4 D5 D6 D7 D8 1 0.03601 -0.14520 -0.06348 -0.14998 -0.02299 D9 D10 D11 D12 D13 1 -0.12447 0.00252 -0.13630 -0.00931 -0.08383 D14 D15 D16 D17 D18 1 -0.12794 -0.12373 0.20489 -0.05890 0.12629 D19 D20 D21 D22 D23 1 -0.13750 -0.20989 -0.17659 -0.15904 0.04500 D24 D25 D26 D27 D28 1 0.07830 0.09585 0.04058 0.05909 0.03902 D29 D30 D31 D32 D33 1 0.01656 0.03507 0.01500 -0.00449 0.01402 D34 D35 D36 D37 D38 1 -0.00606 0.13231 0.00106 0.09813 -0.03312 D39 D40 D41 D42 D43 1 0.11632 -0.01493 0.13098 -0.21870 0.24410 D44 D45 D46 D47 D48 1 -0.10558 -0.07121 -0.19790 0.04829 0.01426 D49 D50 D51 D52 D53 1 0.15847 0.12444 0.13081 0.14315 -0.22899 D54 D55 D56 D57 D58 1 -0.21665 -0.10066 -0.11042 0.03291 0.05951 RFO step: Lambda0=1.939788938D-04 Lambda=-7.53254148D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03093340 RMS(Int)= 0.00044853 Iteration 2 RMS(Cart)= 0.00069700 RMS(Int)= 0.00013446 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63772 -0.00142 0.00000 -0.00157 -0.00156 2.63616 R2 2.63712 0.00189 0.00000 0.00324 0.00322 2.64034 R3 2.07864 -0.00033 0.00000 -0.00153 -0.00153 2.07710 R4 5.25725 -0.00476 0.00000 -0.01586 -0.01592 5.24133 R5 2.63656 0.00197 0.00000 -0.00270 -0.00270 2.63386 R6 2.07852 -0.00041 0.00000 -0.00120 -0.00120 2.07732 R7 4.93957 -0.00099 0.00000 0.00640 0.00649 4.94606 R8 2.81721 -0.00004 0.00000 -0.00172 -0.00168 2.81553 R9 2.08332 0.00020 0.00000 -0.00195 -0.00195 2.08138 R10 2.87694 0.00192 0.00000 0.00132 0.00134 2.87829 R11 2.12215 0.00014 0.00000 -0.00401 -0.00402 2.11813 R12 2.12661 -0.00008 0.00000 0.00134 0.00134 2.12795 R13 2.81352 0.00152 0.00000 -0.00230 -0.00232 2.81119 R14 2.12366 0.00017 0.00000 0.00038 0.00038 2.12404 R15 2.12766 -0.00005 0.00000 -0.00090 -0.00090 2.12676 R16 2.08177 0.00004 0.00000 -0.00069 -0.00069 2.08108 R17 4.83520 -0.00108 0.00000 0.03233 0.03230 4.86751 R18 2.66836 0.00086 0.00000 -0.00907 -0.00897 2.65939 R19 2.07849 -0.00406 0.00000 0.00264 0.00264 2.08113 R20 2.81778 -0.00083 0.00000 0.00705 0.00704 2.82482 R21 2.06557 -0.00003 0.00000 -0.00111 -0.00112 2.06445 R22 2.81111 0.00037 0.00000 -0.00545 -0.00536 2.80575 R23 2.66140 0.00030 0.00000 0.00370 0.00364 2.66504 R24 2.66720 -0.00157 0.00000 -0.00099 -0.00112 2.66608 R25 2.30659 0.00014 0.00000 0.00045 0.00045 2.30703 R26 2.30671 -0.00055 0.00000 -0.00041 -0.00041 2.30630 A1 2.06375 -0.00071 0.00000 0.00041 0.00026 2.06400 A2 2.10022 -0.00073 0.00000 0.00597 0.00604 2.10626 A3 1.85277 0.00223 0.00000 -0.00453 -0.00459 1.84818 A4 2.10813 0.00127 0.00000 -0.00638 -0.00630 2.10183 A5 1.07084 -0.00355 0.00000 -0.00983 -0.00979 1.06105 A6 1.64772 0.00065 0.00000 0.01042 0.01040 1.65812 A7 2.05379 0.00230 0.00000 0.00834 0.00823 2.06201 A8 2.10367 -0.00083 0.00000 -0.00175 -0.00172 2.10195 A9 2.11172 -0.00137 0.00000 -0.00809 -0.00803 2.10368 A10 2.08880 -0.00053 0.00000 -0.01710 -0.01725 2.07156 A11 2.10916 -0.00029 0.00000 0.00016 0.00019 2.10934 A12 2.02156 0.00049 0.00000 0.01117 0.01113 2.03269 A13 1.98532 -0.00145 0.00000 0.00629 0.00623 1.99155 A14 1.92931 -0.00088 0.00000 0.00352 0.00348 1.93279 A15 1.87073 0.00091 0.00000 -0.00341 -0.00337 1.86735 A16 1.89558 0.00278 0.00000 0.00354 0.00354 1.89912 A17 1.90538 0.00007 0.00000 -0.00515 -0.00515 1.90023 A18 1.87426 -0.00150 0.00000 -0.00576 -0.00576 1.86850 A19 1.97022 0.00209 0.00000 0.00156 0.00145 1.97167 A20 1.92128 -0.00035 0.00000 -0.00158 -0.00155 1.91973 A21 1.91072 -0.00087 0.00000 -0.00328 -0.00325 1.90748 A22 1.92588 -0.00041 0.00000 -0.00328 -0.00323 1.92265 A23 1.88088 -0.00121 0.00000 0.00145 0.00148 1.88236 A24 1.85051 0.00064 0.00000 0.00542 0.00540 1.85592 A25 2.07684 -0.00150 0.00000 -0.01568 -0.01585 2.06098 A26 2.10647 0.00043 0.00000 -0.00100 -0.00100 2.10547 A27 2.02498 0.00094 0.00000 0.00971 0.00969 2.03467 A28 2.20125 0.00260 0.00000 0.02533 0.02520 2.22646 A29 1.85837 0.00067 0.00000 -0.00123 -0.00115 1.85721 A30 2.06909 -0.00293 0.00000 -0.00533 -0.00587 2.06322 A31 2.19583 0.00052 0.00000 0.00988 0.00903 2.20486 A32 1.87314 -0.00112 0.00000 0.00491 0.00471 1.87785 A33 2.09562 0.00025 0.00000 0.01383 0.01314 2.10876 A34 1.88141 0.00036 0.00000 -0.00075 -0.00079 1.88062 A35 1.28158 -0.00125 0.00000 0.00440 0.00428 1.28586 A36 1.90338 0.00007 0.00000 -0.00116 -0.00102 1.90236 A37 2.35106 0.00001 0.00000 0.00380 0.00369 2.35474 A38 2.02874 -0.00008 0.00000 -0.00262 -0.00273 2.02601 A39 1.90796 0.00001 0.00000 -0.00160 -0.00159 1.90637 A40 2.35254 -0.00007 0.00000 -0.00167 -0.00171 2.35084 A41 2.02243 0.00007 0.00000 0.00352 0.00348 2.02591 D1 0.03782 -0.00159 0.00000 -0.02776 -0.02782 0.01000 D2 3.00207 -0.00112 0.00000 -0.03794 -0.03800 2.96408 D3 -2.94561 -0.00052 0.00000 -0.02716 -0.02720 -2.97281 D4 0.01864 -0.00004 0.00000 -0.03734 -0.03737 -0.01873 D5 -1.10950 0.00148 0.00000 -0.01453 -0.01459 -1.12410 D6 1.85475 0.00195 0.00000 -0.02471 -0.02476 1.82998 D7 0.61488 0.00023 0.00000 0.03172 0.03167 0.64655 D8 -2.94879 0.00008 0.00000 0.01528 0.01531 -2.93348 D9 -2.68562 -0.00104 0.00000 0.03229 0.03221 -2.65341 D10 0.03390 -0.00118 0.00000 0.01585 0.01586 0.04975 D11 2.25221 0.00158 0.00000 0.02095 0.02086 2.27307 D12 -1.31146 0.00144 0.00000 0.00450 0.00450 -1.30696 D13 0.85756 0.00294 0.00000 0.00273 0.00270 0.86026 D14 -1.12820 0.00506 0.00000 0.00088 0.00091 -1.12730 D15 3.01034 0.00304 0.00000 0.01203 0.01205 3.02240 D16 -0.62245 0.00056 0.00000 0.00304 0.00304 -0.61941 D17 2.91045 0.00140 0.00000 0.01762 0.01757 2.92803 D18 2.69734 0.00003 0.00000 0.01258 0.01255 2.70989 D19 -0.05294 0.00087 0.00000 0.02716 0.02708 -0.02586 D20 0.53021 -0.00002 0.00000 0.01999 0.01997 0.55018 D21 2.66809 0.00191 0.00000 0.03187 0.03190 2.69999 D22 -1.57763 0.00016 0.00000 0.02491 0.02493 -1.55270 D23 -2.98372 -0.00098 0.00000 0.00411 0.00404 -2.97968 D24 -0.84584 0.00095 0.00000 0.01599 0.01597 -0.82987 D25 1.19163 -0.00079 0.00000 0.00904 0.00900 1.20063 D26 0.08936 -0.00092 0.00000 -0.01731 -0.01731 0.07205 D27 2.24986 -0.00021 0.00000 -0.02164 -0.02164 2.22822 D28 -2.00572 -0.00015 0.00000 -0.01790 -0.01788 -2.02361 D29 -2.06698 -0.00086 0.00000 -0.02891 -0.02894 -2.09592 D30 0.09352 -0.00015 0.00000 -0.03324 -0.03327 0.06025 D31 2.12112 -0.00009 0.00000 -0.02951 -0.02951 2.09161 D32 2.17766 -0.00066 0.00000 -0.02117 -0.02119 2.15647 D33 -1.94503 0.00005 0.00000 -0.02550 -0.02552 -1.97055 D34 0.08258 0.00011 0.00000 -0.02176 -0.02176 0.06081 D35 -0.65359 0.00059 0.00000 -0.00585 -0.00587 -0.65945 D36 2.89083 0.00082 0.00000 0.01203 0.01205 2.90288 D37 -2.81155 -0.00015 0.00000 -0.00245 -0.00246 -2.81401 D38 0.73287 0.00007 0.00000 0.01543 0.01545 0.74832 D39 1.45855 -0.00002 0.00000 -0.00798 -0.00801 1.45054 D40 -1.28022 0.00021 0.00000 0.00990 0.00990 -1.27031 D41 0.10573 0.00016 0.00000 0.02771 0.02763 0.13337 D42 -2.52492 0.00086 0.00000 -0.03290 -0.03318 -2.55809 D43 2.66079 -0.00041 0.00000 0.05597 0.05614 2.71692 D44 0.03014 0.00029 0.00000 -0.00465 -0.00467 0.02546 D45 -1.41407 -0.00064 0.00000 -0.01978 -0.01946 -1.43354 D46 2.37632 -0.00135 0.00000 -0.05395 -0.05389 2.32242 D47 -0.02722 -0.00032 0.00000 0.00679 0.00681 -0.02041 D48 3.14052 -0.00099 0.00000 -0.00610 -0.00599 3.13453 D49 2.58038 0.00123 0.00000 0.04457 0.04434 2.62472 D50 -0.53506 0.00057 0.00000 0.03169 0.03154 -0.50352 D51 -0.02383 -0.00017 0.00000 0.00112 0.00114 -0.02269 D52 3.11953 -0.00029 0.00000 -0.01356 -0.01348 3.10606 D53 -2.68943 0.00035 0.00000 -0.05417 -0.05440 -2.74383 D54 0.45393 0.00023 0.00000 -0.06886 -0.06902 0.38491 D55 0.00655 -0.00001 0.00000 0.00304 0.00304 0.00960 D56 -3.13644 0.00009 0.00000 0.01468 0.01458 -3.12186 D57 0.01238 0.00020 0.00000 -0.00606 -0.00607 0.00631 D58 3.13335 0.00072 0.00000 0.00403 0.00399 3.13734 Item Value Threshold Converged? Maximum Force 0.005061 0.000450 NO RMS Force 0.001309 0.000300 NO Maximum Displacement 0.098057 0.001800 NO RMS Displacement 0.030887 0.001200 NO Predicted change in Energy=-2.922039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324654 -0.602192 -0.342229 2 6 0 -1.283571 0.787678 -0.454408 3 6 0 -0.050743 1.422461 -0.313684 4 6 0 0.931868 0.868841 0.659876 5 6 0 0.852627 -0.642385 0.832558 6 6 0 -0.130958 -1.280510 -0.083067 7 1 0 0.073746 2.481863 -0.588069 8 1 0 1.978306 1.144911 0.368174 9 1 0 1.869300 -1.099490 0.688351 10 1 0 -0.075887 -2.376185 -0.179150 11 1 0 -2.159128 1.342931 -0.819775 12 1 0 -2.236575 -1.158960 -0.600211 13 1 0 0.545508 -0.880308 1.888813 14 1 0 0.724938 1.360184 1.651732 15 6 0 0.784991 -0.808861 -1.983903 16 6 0 0.717683 0.584909 -2.166487 17 8 0 2.976399 0.059485 -1.743761 18 1 0 0.165198 -1.580095 -2.467520 19 1 0 -0.042337 1.127402 -2.733531 20 6 0 2.095511 1.121950 -2.033755 21 8 0 2.602244 2.228560 -2.128947 22 6 0 2.217263 -1.128887 -1.699843 23 8 0 2.837104 -2.152938 -1.461953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394995 0.000000 3 C 2.392255 1.393778 0.000000 4 C 2.874030 2.481207 1.489912 0.000000 5 C 2.474327 2.874840 2.528544 1.523123 0.000000 6 C 1.397209 2.396626 2.713977 2.510234 1.487620 7 H 3.395196 2.174957 1.101416 2.212596 3.519341 8 H 3.803497 3.382913 2.158472 1.120864 2.162692 9 H 3.392749 3.848103 3.324285 2.180348 1.123995 10 H 2.175562 3.397691 3.801111 3.499962 2.211731 11 H 2.169769 1.099272 2.169733 3.459535 3.967663 12 H 1.099157 2.172298 3.394657 3.967220 3.444248 13 H 2.924449 3.408576 3.241797 2.172345 1.125435 14 H 3.468087 2.966091 2.113863 1.126062 2.167402 15 C 2.681121 3.027745 2.909791 3.134618 2.822188 16 C 2.984672 2.641466 2.173672 2.848653 3.243260 17 O 4.571779 4.509993 3.614749 3.257703 3.411810 18 H 2.773592 3.428979 3.701483 4.045451 3.498910 19 H 3.217788 2.617341 2.437784 3.539936 4.080454 20 C 4.187058 3.744899 2.766831 2.945127 3.587950 21 O 5.160043 4.469874 3.314108 3.523709 4.480401 22 C 3.829583 4.180930 3.684381 3.348348 2.917529 23 O 4.580265 5.161621 4.737262 4.154904 3.388908 6 7 8 9 10 6 C 0.000000 7 H 3.801629 0.000000 8 H 3.245810 2.515788 0.000000 9 H 2.151485 4.204682 2.269743 0.000000 10 H 1.101258 4.877524 4.113076 2.483196 0.000000 11 H 3.396860 2.517257 4.309153 4.946524 4.310698 12 H 2.171597 4.311998 4.900083 4.303735 2.515452 13 H 2.122753 4.202582 2.909771 1.800438 2.626833 14 H 3.273431 2.588227 1.806874 2.878830 4.237205 15 C 2.162081 3.644598 3.282300 2.898471 2.540620 16 C 2.922434 2.550391 2.885703 3.509063 3.653402 17 O 3.769503 3.953344 2.575773 2.912741 4.206774 18 H 2.421378 4.476628 4.330610 3.618628 2.434855 19 H 3.582018 2.539892 3.701876 4.508069 4.336025 20 C 3.812369 2.833180 2.404896 3.520770 4.515692 21 O 4.895874 2.971829 2.792706 4.421571 5.672545 22 C 2.855012 4.343757 3.082849 2.413590 3.021059 23 O 3.387011 5.466370 3.868166 2.582673 3.190758 11 12 13 14 15 11 H 0.000000 12 H 2.512701 0.000000 13 H 4.426544 3.743377 0.000000 14 H 3.798221 4.493094 2.260134 0.000000 15 C 3.827955 3.341711 3.880771 4.233935 0.000000 16 C 3.265619 3.771199 4.315317 3.896139 1.407290 17 O 5.373511 5.474250 4.470798 4.276711 2.369380 18 H 4.081866 3.071271 4.428541 5.091835 1.101286 19 H 2.861768 3.820103 5.073709 4.457963 2.235069 20 C 4.429958 5.101428 4.668841 3.939294 2.334091 21 O 5.016864 6.101351 5.480658 4.309511 3.542509 22 C 5.102667 4.587676 3.966738 4.433460 1.494828 23 O 6.131543 5.241451 4.254248 5.147650 2.508015 16 17 18 19 20 16 C 0.000000 17 O 2.357237 0.000000 18 H 2.254574 3.333902 0.000000 19 H 1.092460 3.351546 2.728438 0.000000 20 C 1.484736 1.410280 3.348926 2.249470 0.000000 21 O 2.500913 2.234557 4.534277 2.927777 1.220829 22 C 2.324564 1.410831 2.236937 3.356359 2.278725 23 O 3.533288 2.234644 2.911769 4.546287 3.406142 21 22 23 21 O 0.000000 22 C 3.406580 0.000000 23 O 4.438193 1.220440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373173 0.468258 -0.708744 2 6 0 2.248934 -0.912049 -0.549603 3 6 0 1.231290 -1.389909 0.274210 4 6 0 0.870474 -0.609791 1.491200 5 6 0 1.060638 0.894330 1.345035 6 6 0 1.479326 1.296125 -0.024736 7 1 0 0.962389 -2.457989 0.278231 8 1 0 -0.189897 -0.812425 1.792678 9 1 0 0.116416 1.430986 1.634533 10 1 0 1.410186 2.368294 -0.266486 11 1 0 2.816701 -1.599963 -1.192109 12 1 0 3.052078 0.886748 -1.465117 13 1 0 1.854490 1.240307 2.063856 14 1 0 1.528035 -0.980622 2.326731 15 6 0 -0.266173 0.668502 -1.135553 16 6 0 -0.330996 -0.736509 -1.088574 17 8 0 -2.073811 0.073892 0.276130 18 1 0 0.052526 1.298051 -1.981087 19 1 0 0.037113 -1.427227 -1.850723 20 6 0 -1.476326 -1.104053 -0.218188 21 8 0 -1.990299 -2.154470 0.132354 22 6 0 -1.363724 1.171604 -0.254202 23 8 0 -1.760856 2.277427 0.075819 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242714 0.8842077 0.6760504 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.1058438020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.583281 Diff= 0.825D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.354738 Diff=-0.129D+02 RMSDP= 0.520D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.247190 Diff=-0.892D+00 RMSDP= 0.240D-02. It= 4 PL= 0.418D-02 DiagD=F ESCF= -1.384630 Diff=-0.137D+00 RMSDP= 0.313D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.346152 Diff= 0.385D-01 RMSDP= 0.137D-03. It= 6 PL= 0.745D-03 DiagD=F ESCF= -1.346593 Diff=-0.441D-03 RMSDP= 0.151D-03. It= 7 PL= 0.162D-03 DiagD=F ESCF= -1.346919 Diff=-0.326D-03 RMSDP= 0.255D-04. It= 8 PL= 0.932D-04 DiagD=F ESCF= -1.346779 Diff= 0.140D-03 RMSDP= 0.187D-04. It= 9 PL= 0.640D-04 DiagD=F ESCF= -1.346785 Diff=-0.561D-05 RMSDP= 0.370D-04. It= 10 PL= 0.133D-04 DiagD=F ESCF= -1.346799 Diff=-0.140D-04 RMSDP= 0.482D-05. It= 11 PL= 0.129D-04 DiagD=F ESCF= -1.346791 Diff= 0.744D-05 RMSDP= 0.363D-05. 3-point extrapolation. It= 12 PL= 0.910D-05 DiagD=F ESCF= -1.346791 Diff=-0.207D-06 RMSDP= 0.858D-05. It= 13 PL= 0.335D-04 DiagD=F ESCF= -1.346791 Diff=-0.113D-06 RMSDP= 0.428D-05. It= 14 PL= 0.999D-05 DiagD=F ESCF= -1.346791 Diff= 0.220D-06 RMSDP= 0.324D-05. It= 15 PL= 0.762D-05 DiagD=F ESCF= -1.346791 Diff=-0.164D-06 RMSDP= 0.938D-05. It= 16 PL= 0.132D-05 DiagD=F ESCF= -1.346792 Diff=-0.798D-06 RMSDP= 0.224D-06. It= 17 PL= 0.887D-06 DiagD=F ESCF= -1.346792 Diff= 0.576D-06 RMSDP= 0.169D-06. It= 18 PL= 0.585D-06 DiagD=F ESCF= -1.346792 Diff=-0.569D-09 RMSDP= 0.275D-06. It= 19 PL= 0.189D-06 DiagD=F ESCF= -1.346792 Diff=-0.817D-09 RMSDP= 0.581D-07. Energy= -0.049494649346 NIter= 20. Dipole moment= 2.066873 -0.081929 -0.718311 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000542318 -0.002038964 -0.001810971 2 6 -0.002087165 -0.000804842 -0.003041919 3 6 0.001502664 -0.001635827 0.000674722 4 6 0.000801229 -0.000254984 0.002012250 5 6 0.002227589 0.000326896 -0.001001290 6 6 -0.001497329 0.001244315 -0.000314526 7 1 0.000186912 0.000378350 0.000536786 8 1 0.001418789 0.002607981 -0.000149885 9 1 0.000235958 0.000102882 0.000594426 10 1 -0.000032442 -0.000224542 0.000568151 11 1 -0.000719164 0.000008045 0.000420048 12 1 -0.000352168 0.000390991 -0.000833190 13 1 -0.000422976 -0.000195024 -0.000085251 14 1 0.000805446 0.000394819 -0.000004191 15 6 0.001956658 -0.008203775 0.000419333 16 6 -0.004285136 0.003126832 0.002502178 17 8 -0.001728333 -0.001121337 0.000674320 18 1 0.000586489 0.005930007 0.002854015 19 1 0.000631380 -0.000440878 -0.001054324 20 6 0.002306365 -0.000239532 -0.001614737 21 8 -0.000404265 -0.000307473 0.000487881 22 6 -0.000580756 0.000782107 -0.001795708 23 8 -0.000007427 0.000173952 -0.000038117 ------------------------------------------------------------------- Cartesian Forces: Max 0.008203775 RMS 0.001799096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005655999 RMS 0.001072106 Search for a saddle point. Step number 24 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 Eigenvalues --- -0.09622 0.00303 0.00974 0.01272 0.01480 Eigenvalues --- 0.01894 0.02201 0.02650 0.02785 0.02861 Eigenvalues --- 0.03284 0.03353 0.04097 0.04147 0.04373 Eigenvalues --- 0.04699 0.05459 0.06259 0.07209 0.08132 Eigenvalues --- 0.08479 0.08921 0.09181 0.09721 0.10373 Eigenvalues --- 0.10568 0.11586 0.11827 0.12623 0.13488 Eigenvalues --- 0.15090 0.17173 0.20115 0.21042 0.21446 Eigenvalues --- 0.23590 0.28034 0.29416 0.31344 0.31792 Eigenvalues --- 0.32609 0.33168 0.33763 0.35304 0.35812 Eigenvalues --- 0.36053 0.37172 0.37313 0.38283 0.39511 Eigenvalues --- 0.40966 0.42688 0.44163 0.49623 0.55008 Eigenvalues --- 0.63872 0.65925 0.73015 0.81429 0.97163 Eigenvalues --- 1.19195 1.20532 2.934121000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.15686 0.12796 0.00585 -0.13160 0.15686 R6 R7 R8 R9 R10 1 -0.00436 -0.18629 0.04707 0.01366 -0.02151 R11 R12 R13 R14 R15 1 0.01725 -0.00270 0.01931 0.00437 -0.00172 R16 R17 R18 R19 R20 1 0.00396 -0.07028 0.21171 0.00940 -0.03414 R21 R22 R23 R24 R25 1 -0.00471 0.01010 -0.01468 -0.00595 0.00229 R26 A1 A2 A3 A4 1 0.00662 -0.02145 0.00986 0.02420 0.00777 A5 A6 A7 A8 A9 1 -0.12677 0.06900 -0.07609 0.04678 0.01327 A10 A11 A12 A13 A14 1 -0.00803 -0.05398 -0.03504 -0.04875 0.01374 A15 A16 A17 A18 A19 1 0.03505 0.00045 0.04381 -0.04349 -0.04840 A20 A21 A22 A23 A24 1 -0.01232 0.03172 0.01496 0.00611 0.01232 A25 A26 A27 A28 A29 1 -0.00955 -0.04736 0.00045 -0.02174 -0.01839 A30 A31 A32 A33 A34 1 -0.00772 -0.09956 -0.04675 0.00920 0.03242 A35 A36 A37 A38 A39 1 -0.04344 0.01403 -0.01016 -0.00411 0.01547 A40 A41 D1 D2 D3 1 0.00073 -0.01644 -0.00142 -0.09601 0.02504 D4 D5 D6 D7 D8 1 -0.06955 0.13295 0.03836 0.18495 0.04268 D9 D10 D11 D12 D13 1 0.15877 0.01650 0.16234 0.02007 0.09363 D14 D15 D16 D17 D18 1 0.13809 0.13920 -0.20346 0.07431 -0.11251 D19 D20 D21 D22 D23 1 0.16526 0.22199 0.19702 0.17251 -0.04847 D24 D25 D26 D27 D28 1 -0.07345 -0.09796 -0.04229 -0.06677 -0.04054 D29 D30 D31 D32 D33 1 -0.02570 -0.05018 -0.02395 0.00178 -0.02269 D34 D35 D36 D37 D38 1 0.00354 -0.15098 -0.00256 -0.11132 0.03711 D39 D40 D41 D42 D43 1 -0.13742 0.01101 -0.11180 0.19831 -0.20298 D44 D45 D46 D47 D48 1 0.10713 0.05732 0.16126 -0.04330 -0.01890 D49 D50 D51 D52 D53 1 -0.12924 -0.10484 -0.13814 -0.16219 0.18399 D54 D55 D56 D57 D58 1 0.15994 0.11050 0.12954 -0.04237 -0.06159 RFO step: Lambda0=1.035435439D-04 Lambda=-4.39458930D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01154907 RMS(Int)= 0.00008509 Iteration 2 RMS(Cart)= 0.00015571 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63616 -0.00049 0.00000 0.00496 0.00495 2.64110 R2 2.64034 0.00081 0.00000 -0.00454 -0.00457 2.63578 R3 2.07710 0.00029 0.00000 0.00032 0.00032 2.07743 R4 5.24133 -0.00216 0.00000 -0.02448 -0.02445 5.21688 R5 2.63386 0.00323 0.00000 -0.00152 -0.00149 2.63237 R6 2.07732 0.00044 0.00000 0.00088 0.00088 2.07820 R7 4.94606 -0.00073 0.00000 -0.00577 -0.00581 4.94024 R8 2.81553 0.00086 0.00000 -0.00038 -0.00038 2.81515 R9 2.08138 0.00025 0.00000 0.00104 0.00104 2.08242 R10 2.87829 0.00097 0.00000 -0.00077 -0.00077 2.87751 R11 2.11813 0.00211 0.00000 -0.00035 -0.00034 2.11778 R12 2.12795 0.00002 0.00000 -0.00032 -0.00032 2.12762 R13 2.81119 0.00322 0.00000 0.00297 0.00297 2.81416 R14 2.12404 0.00010 0.00000 -0.00064 -0.00064 2.12341 R15 2.12676 0.00008 0.00000 0.00076 0.00076 2.12752 R16 2.08108 0.00017 0.00000 0.00044 0.00044 2.08152 R17 4.86751 0.00022 0.00000 -0.01718 -0.01717 4.85033 R18 2.65939 0.00229 0.00000 -0.00216 -0.00215 2.65724 R19 2.08113 -0.00566 0.00000 -0.01020 -0.01019 2.07094 R20 2.82482 -0.00193 0.00000 -0.00371 -0.00371 2.82110 R21 2.06445 0.00003 0.00000 -0.00095 -0.00095 2.06350 R22 2.80575 0.00090 0.00000 0.00357 0.00357 2.80932 R23 2.66504 -0.00031 0.00000 -0.00222 -0.00222 2.66282 R24 2.66608 -0.00150 0.00000 0.00050 0.00050 2.66659 R25 2.30703 -0.00048 0.00000 -0.00025 -0.00025 2.30678 R26 2.30630 -0.00016 0.00000 0.00001 0.00001 2.30630 A1 2.06400 -0.00143 0.00000 -0.00077 -0.00083 2.06317 A2 2.10626 -0.00027 0.00000 -0.00213 -0.00211 2.10415 A3 1.84818 0.00043 0.00000 -0.00583 -0.00586 1.84233 A4 2.10183 0.00167 0.00000 0.00346 0.00351 2.10534 A5 1.06105 -0.00027 0.00000 0.01681 0.01680 1.07785 A6 1.65812 -0.00001 0.00000 -0.00557 -0.00559 1.65253 A7 2.06201 -0.00007 0.00000 0.00002 -0.00007 2.06194 A8 2.10195 -0.00028 0.00000 -0.00300 -0.00295 2.09900 A9 2.10368 0.00046 0.00000 0.00338 0.00342 2.10711 A10 2.07156 0.00268 0.00000 0.01254 0.01245 2.08400 A11 2.10934 -0.00090 0.00000 -0.00253 -0.00255 2.10680 A12 2.03269 -0.00170 0.00000 -0.00444 -0.00445 2.02824 A13 1.99155 -0.00247 0.00000 -0.00236 -0.00243 1.98912 A14 1.93279 -0.00037 0.00000 -0.00218 -0.00214 1.93065 A15 1.86735 0.00093 0.00000 0.00033 0.00033 1.86769 A16 1.89912 0.00246 0.00000 0.00115 0.00116 1.90028 A17 1.90023 0.00054 0.00000 0.00224 0.00225 1.90248 A18 1.86850 -0.00106 0.00000 0.00111 0.00110 1.86960 A19 1.97167 0.00067 0.00000 0.00242 0.00234 1.97401 A20 1.91973 -0.00015 0.00000 0.00180 0.00185 1.92158 A21 1.90748 -0.00019 0.00000 -0.00143 -0.00145 1.90603 A22 1.92265 0.00027 0.00000 0.00180 0.00180 1.92444 A23 1.88236 -0.00068 0.00000 -0.00346 -0.00341 1.87895 A24 1.85592 0.00002 0.00000 -0.00152 -0.00152 1.85439 A25 2.06098 0.00178 0.00000 0.01274 0.01259 2.07358 A26 2.10547 -0.00064 0.00000 0.00072 0.00073 2.10620 A27 2.03467 -0.00092 0.00000 -0.00598 -0.00603 2.02865 A28 2.22646 -0.00066 0.00000 -0.01481 -0.01482 2.21163 A29 1.85721 0.00086 0.00000 0.00131 0.00130 1.85851 A30 2.06322 -0.00030 0.00000 0.01291 0.01294 2.07616 A31 2.20486 0.00073 0.00000 0.00532 0.00531 2.21017 A32 1.87785 -0.00161 0.00000 -0.00139 -0.00139 1.87646 A33 2.10876 0.00035 0.00000 -0.00626 -0.00627 2.10249 A34 1.88062 0.00093 0.00000 -0.00069 -0.00069 1.87993 A35 1.28586 -0.00017 0.00000 0.01175 0.01181 1.29767 A36 1.90236 -0.00013 0.00000 -0.00001 -0.00001 1.90235 A37 2.35474 -0.00009 0.00000 -0.00224 -0.00224 2.35250 A38 2.02601 0.00023 0.00000 0.00226 0.00226 2.02827 A39 1.90637 -0.00006 0.00000 0.00084 0.00083 1.90721 A40 2.35084 0.00013 0.00000 0.00028 0.00028 2.35111 A41 2.02591 -0.00007 0.00000 -0.00116 -0.00117 2.02474 D1 0.01000 -0.00050 0.00000 0.00629 0.00630 0.01630 D2 2.96408 0.00015 0.00000 0.00912 0.00911 2.97319 D3 -2.97281 -0.00046 0.00000 0.00194 0.00196 -2.97085 D4 -0.01873 0.00019 0.00000 0.00477 0.00477 -0.01396 D5 -1.12410 -0.00030 0.00000 -0.01009 -0.01004 -1.13414 D6 1.82998 0.00035 0.00000 -0.00727 -0.00723 1.82275 D7 0.64655 -0.00093 0.00000 -0.02560 -0.02562 0.62093 D8 -2.93348 -0.00057 0.00000 -0.00810 -0.00807 -2.94155 D9 -2.65341 -0.00116 0.00000 -0.02179 -0.02181 -2.67521 D10 0.04975 -0.00080 0.00000 -0.00430 -0.00426 0.04550 D11 2.27307 0.00023 0.00000 -0.02398 -0.02398 2.24909 D12 -1.30696 0.00058 0.00000 -0.00648 -0.00643 -1.31339 D13 0.86026 0.00108 0.00000 0.00380 0.00373 0.86399 D14 -1.12730 0.00295 0.00000 0.00078 0.00082 -1.12647 D15 3.02240 0.00091 0.00000 -0.00246 -0.00245 3.01995 D16 -0.61941 0.00030 0.00000 0.01484 0.01486 -0.60455 D17 2.92803 0.00046 0.00000 0.00028 0.00028 2.92831 D18 2.70989 -0.00027 0.00000 0.01272 0.01275 2.72264 D19 -0.02586 -0.00011 0.00000 -0.00183 -0.00183 -0.02769 D20 0.55018 -0.00044 0.00000 -0.01793 -0.01795 0.53224 D21 2.69999 0.00068 0.00000 -0.01988 -0.01988 2.68011 D22 -1.55270 -0.00024 0.00000 -0.01952 -0.01951 -1.57221 D23 -2.97968 -0.00047 0.00000 -0.00379 -0.00380 -2.98347 D24 -0.82987 0.00066 0.00000 -0.00574 -0.00573 -0.83560 D25 1.20063 -0.00027 0.00000 -0.00538 -0.00536 1.19527 D26 0.07205 -0.00051 0.00000 0.00021 0.00024 0.07229 D27 2.22822 0.00022 0.00000 0.00564 0.00567 2.23389 D28 -2.02361 0.00004 0.00000 0.00401 0.00404 -2.01956 D29 -2.09592 -0.00015 0.00000 0.00387 0.00388 -2.09204 D30 0.06025 0.00058 0.00000 0.00930 0.00931 0.06956 D31 2.09161 0.00040 0.00000 0.00766 0.00769 2.09930 D32 2.15647 -0.00054 0.00000 0.00069 0.00069 2.15715 D33 -1.97055 0.00019 0.00000 0.00612 0.00611 -1.96443 D34 0.06081 0.00001 0.00000 0.00448 0.00449 0.06530 D35 -0.65945 0.00060 0.00000 0.01975 0.01980 -0.63965 D36 2.90288 0.00023 0.00000 0.00152 0.00158 2.90446 D37 -2.81401 0.00011 0.00000 0.01430 0.01433 -2.79968 D38 0.74832 -0.00027 0.00000 -0.00392 -0.00389 0.74443 D39 1.45054 0.00032 0.00000 0.01709 0.01711 1.46764 D40 -1.27031 -0.00005 0.00000 -0.00113 -0.00111 -1.27142 D41 0.13337 -0.00096 0.00000 -0.01402 -0.01406 0.11931 D42 -2.55809 0.00027 0.00000 -0.00665 -0.00665 -2.56474 D43 2.71692 -0.00115 0.00000 -0.00973 -0.00977 2.70715 D44 0.02546 0.00009 0.00000 -0.00236 -0.00236 0.02310 D45 -1.43354 0.00049 0.00000 0.00768 0.00755 -1.42598 D46 2.32242 0.00041 0.00000 0.00745 0.00738 2.32981 D47 -0.02041 0.00027 0.00000 0.00444 0.00445 -0.01596 D48 3.13453 0.00004 0.00000 0.00913 0.00914 -3.13952 D49 2.62472 -0.00007 0.00000 -0.00176 -0.00176 2.62296 D50 -0.50352 -0.00031 0.00000 0.00293 0.00293 -0.50059 D51 -0.02269 -0.00042 0.00000 -0.00047 -0.00047 -0.02316 D52 3.10606 0.00001 0.00000 -0.00040 -0.00040 3.10566 D53 -2.74383 0.00058 0.00000 0.00293 0.00292 -2.74091 D54 0.38491 0.00101 0.00000 0.00300 0.00299 0.38790 D55 0.00960 0.00062 0.00000 0.00330 0.00329 0.01289 D56 -3.12186 0.00028 0.00000 0.00327 0.00327 -3.11859 D57 0.00631 -0.00055 0.00000 -0.00478 -0.00479 0.00152 D58 3.13734 -0.00037 0.00000 -0.00848 -0.00848 3.12885 Item Value Threshold Converged? Maximum Force 0.005656 0.000450 NO RMS Force 0.001072 0.000300 NO Maximum Displacement 0.049829 0.001800 NO RMS Displacement 0.011617 0.001200 NO Predicted change in Energy=-1.693778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327911 -0.605090 -0.349447 2 6 0 -1.281290 0.787227 -0.461689 3 6 0 -0.049468 1.418187 -0.303817 4 6 0 0.937077 0.864418 0.665365 5 6 0 0.850166 -0.645532 0.841870 6 6 0 -0.142783 -1.283780 -0.066081 7 1 0 0.079218 2.477865 -0.577413 8 1 0 1.981799 1.134590 0.362886 9 1 0 1.863274 -1.109978 0.698665 10 1 0 -0.088746 -2.380523 -0.152782 11 1 0 -2.152969 1.342465 -0.837602 12 1 0 -2.238208 -1.157667 -0.622468 13 1 0 0.543908 -0.877722 1.900077 14 1 0 0.739933 1.361328 1.656245 15 6 0 0.789177 -0.808573 -1.982399 16 6 0 0.714334 0.583150 -2.168875 17 8 0 2.976906 0.069044 -1.749517 18 1 0 0.163254 -1.568682 -2.463475 19 1 0 -0.043301 1.124278 -2.739441 20 6 0 2.092200 1.126412 -2.040788 21 8 0 2.592088 2.235526 -2.141203 22 6 0 2.222014 -1.122304 -1.704559 23 8 0 2.848162 -2.144274 -1.474343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397612 0.000000 3 C 2.393773 1.392989 0.000000 4 C 2.884349 2.489450 1.489713 0.000000 5 C 2.482921 2.880134 2.526040 1.522713 0.000000 6 C 1.394792 2.396200 2.714011 2.513139 1.489190 7 H 3.396556 2.173161 1.101967 2.209894 3.516296 8 H 3.806322 3.383539 2.156610 1.120683 2.163065 9 H 3.396633 3.851506 3.324932 2.181099 1.123658 10 H 2.174022 3.398857 3.801915 3.500188 2.209317 11 H 2.170711 1.099739 2.171492 3.469269 3.973863 12 H 1.099328 2.173512 3.395165 3.978665 3.456099 13 H 2.939115 3.417798 3.237351 2.171209 1.125837 14 H 3.487919 2.983384 2.113819 1.125890 2.168604 15 C 2.681418 3.024231 2.911945 3.135511 2.829629 16 C 2.982113 2.634131 2.181541 2.856859 3.254643 17 O 4.576692 4.506276 3.615132 3.259629 3.427672 18 H 2.760652 3.412355 3.691987 4.038369 3.499909 19 H 3.217609 2.614264 2.453301 3.552657 4.093446 20 C 4.189975 3.740192 2.772894 2.954016 3.604463 21 O 5.161965 4.463339 3.319917 3.534943 4.498167 22 C 3.834815 4.179016 3.684536 3.348831 2.931481 23 O 4.590650 5.164450 4.738937 4.157262 3.406327 6 7 8 9 10 6 C 0.000000 7 H 3.802726 0.000000 8 H 3.247519 2.511646 0.000000 9 H 2.153906 4.205218 2.272638 0.000000 10 H 1.101491 4.879801 4.112066 2.479844 0.000000 11 H 3.396065 2.517834 4.310533 4.950233 4.311686 12 H 2.171698 4.311564 4.902430 4.309272 2.517175 13 H 2.121840 4.196887 2.912024 1.799462 2.621620 14 H 3.277529 2.583105 1.807324 2.878578 4.238011 15 C 2.183265 3.643996 3.270870 2.903901 2.566959 16 C 2.939697 2.554617 2.884505 3.522717 3.673272 17 O 3.794279 3.946245 2.566686 2.936642 4.236528 18 H 2.433583 4.465293 4.313132 3.619339 2.462092 19 H 3.599374 2.553738 3.704804 4.521892 4.356203 20 C 3.834533 2.831958 2.406222 3.543791 4.540891 21 O 4.916418 2.969627 2.802673 4.448417 5.696367 22 C 2.881484 4.338578 3.070115 2.429884 3.054626 23 O 3.416051 5.462207 3.857064 2.600334 3.229205 11 12 13 14 15 11 H 0.000000 12 H 2.510818 0.000000 13 H 4.438160 3.765869 0.000000 14 H 3.819492 4.517432 2.260802 0.000000 15 C 3.820177 3.337116 3.890831 4.236818 0.000000 16 C 3.251195 3.760229 4.326611 3.903557 1.406153 17 O 5.363657 5.474712 4.487247 4.274724 2.368671 18 H 4.059943 3.053729 4.434288 5.088184 1.095892 19 H 2.848736 3.808735 5.087037 4.471209 2.236525 20 C 4.417669 5.097164 4.684462 3.943585 2.333548 21 O 5.001250 6.095250 5.497208 4.314547 3.541503 22 C 5.095800 4.589744 3.983624 4.433960 1.492864 23 O 6.129771 5.250737 4.277903 5.151161 2.506319 16 17 18 19 20 16 C 0.000000 17 O 2.357838 0.000000 18 H 2.240728 3.332945 0.000000 19 H 1.091959 3.348898 2.714932 0.000000 20 C 1.486626 1.409103 3.341113 2.246883 0.000000 21 O 2.501414 2.234982 4.524941 2.921992 1.220698 22 C 2.323201 1.411097 2.239129 3.354067 2.277417 23 O 3.531917 2.234071 2.918632 4.543617 3.404369 21 22 23 21 O 0.000000 22 C 3.406264 0.000000 23 O 4.437670 1.220443 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.374410 0.450331 -0.724922 2 6 0 2.235490 -0.930032 -0.555751 3 6 0 1.226241 -1.390392 0.286807 4 6 0 0.869185 -0.601819 1.499206 5 6 0 1.078588 0.898530 1.345067 6 6 0 1.508194 1.290771 -0.025798 7 1 0 0.946180 -2.456101 0.299481 8 1 0 -0.195464 -0.790984 1.793603 9 1 0 0.143035 1.450525 1.632553 10 1 0 1.451898 2.364472 -0.265131 11 1 0 2.787661 -1.626190 -1.203744 12 1 0 3.045188 0.854156 -1.496612 13 1 0 1.877121 1.236746 2.063025 14 1 0 1.517263 -0.978044 2.339490 15 6 0 -0.266828 0.667040 -1.133455 16 6 0 -0.337271 -0.736576 -1.086901 17 8 0 -2.075411 0.082097 0.279864 18 1 0 0.060308 1.278867 -1.981766 19 1 0 0.019706 -1.432508 -1.848886 20 6 0 -1.485290 -1.098192 -0.214351 21 8 0 -2.002755 -2.147024 0.135341 22 6 0 -1.361819 1.175507 -0.255333 23 8 0 -1.759121 2.283432 0.067367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221800 0.8802754 0.6746048 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6993206249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.554582 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.366277 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.254964 Diff=-0.889D+00 RMSDP= 0.240D-02. It= 4 PL= 0.345D-02 DiagD=F ESCF= -1.391523 Diff=-0.137D+00 RMSDP= 0.330D-03. It= 5 PL= 0.161D-02 DiagD=F ESCF= -1.353515 Diff= 0.380D-01 RMSDP= 0.162D-03. It= 6 PL= 0.685D-03 DiagD=F ESCF= -1.354066 Diff=-0.551D-03 RMSDP= 0.199D-03. It= 7 PL= 0.108D-03 DiagD=F ESCF= -1.354573 Diff=-0.506D-03 RMSDP= 0.470D-04. It= 8 PL= 0.836D-04 DiagD=F ESCF= -1.354398 Diff= 0.175D-03 RMSDP= 0.354D-04. 3-point extrapolation. It= 9 PL= 0.621D-04 DiagD=F ESCF= -1.354418 Diff=-0.196D-04 RMSDP= 0.850D-04. It= 10 PL= 0.232D-03 DiagD=F ESCF= -1.354428 Diff=-0.103D-04 RMSDP= 0.415D-04. It= 11 PL= 0.668D-04 DiagD=F ESCF= -1.354408 Diff= 0.202D-04 RMSDP= 0.314D-04. It= 12 PL= 0.525D-04 DiagD=F ESCF= -1.354423 Diff=-0.154D-04 RMSDP= 0.102D-03. It= 13 PL= 0.811D-05 DiagD=F ESCF= -1.354515 Diff=-0.918D-04 RMSDP= 0.135D-05. It= 14 PL= 0.856D-05 DiagD=F ESCF= -1.354444 Diff= 0.710D-04 RMSDP= 0.957D-06. It= 15 PL= 0.315D-05 DiagD=F ESCF= -1.354444 Diff=-0.148D-07 RMSDP= 0.103D-05. It= 16 PL= 0.133D-05 DiagD=F ESCF= -1.354444 Diff=-0.130D-07 RMSDP= 0.318D-06. It= 17 PL= 0.905D-06 DiagD=F ESCF= -1.354444 Diff= 0.264D-08 RMSDP= 0.236D-06. 3-point extrapolation. It= 18 PL= 0.649D-06 DiagD=F ESCF= -1.354444 Diff=-0.841D-09 RMSDP= 0.520D-06. It= 19 PL= 0.237D-05 DiagD=F ESCF= -1.354444 Diff=-0.595D-09 RMSDP= 0.285D-06. It= 20 PL= 0.757D-06 DiagD=F ESCF= -1.354444 Diff= 0.105D-08 RMSDP= 0.213D-06. It= 21 PL= 0.570D-06 DiagD=F ESCF= -1.354444 Diff=-0.758D-09 RMSDP= 0.527D-06. It= 22 PL= 0.147D-06 DiagD=F ESCF= -1.354444 Diff=-0.258D-08 RMSDP= 0.363D-07. Energy= -0.049775869535 NIter= 23. Dipole moment= 2.048454 -0.095411 -0.718913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001711013 -0.003015361 -0.000103435 2 6 0.000543887 0.000745263 -0.002023397 3 6 -0.001970361 -0.000349295 0.001468668 4 6 -0.000376728 -0.000965348 0.000822902 5 6 0.000248437 -0.000076391 -0.001345387 6 6 -0.002485143 0.001423513 0.001643648 7 1 0.000054523 0.000219408 0.000558627 8 1 0.001611697 0.002567538 -0.000035793 9 1 0.000228141 0.000072893 0.000071502 10 1 -0.000004024 0.000056233 -0.000042115 11 1 -0.000120846 0.000000441 0.000309005 12 1 -0.000002673 0.000345734 -0.000869682 13 1 -0.000406200 -0.000228919 -0.000151221 14 1 0.000794914 0.000306953 0.000021933 15 6 0.003036486 -0.002135667 -0.002752464 16 6 -0.000904813 0.000501413 0.000556852 17 8 -0.001383125 -0.001233331 0.000525895 18 1 -0.000949494 0.002287514 0.002734061 19 1 -0.000228825 -0.000347750 -0.000164065 20 6 0.001018615 0.000249936 -0.000867007 21 8 -0.000195099 -0.000248069 0.000408736 22 6 -0.000157339 -0.000406995 -0.000929220 23 8 -0.000063042 0.000230286 0.000161955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003036486 RMS 0.001159446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002659734 RMS 0.000762129 Search for a saddle point. Step number 25 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 Eigenvalues --- -0.10667 0.00404 0.00731 0.01191 0.01485 Eigenvalues --- 0.01903 0.02219 0.02558 0.02808 0.02875 Eigenvalues --- 0.03292 0.03460 0.03896 0.04140 0.04364 Eigenvalues --- 0.04720 0.05471 0.06171 0.07228 0.08199 Eigenvalues --- 0.08490 0.08811 0.08991 0.09723 0.10491 Eigenvalues --- 0.10665 0.11614 0.11759 0.12588 0.13523 Eigenvalues --- 0.15109 0.17177 0.19930 0.20798 0.21376 Eigenvalues --- 0.23600 0.27993 0.29424 0.31358 0.31813 Eigenvalues --- 0.32613 0.33169 0.33796 0.35310 0.35816 Eigenvalues --- 0.36052 0.37168 0.37301 0.38265 0.39479 Eigenvalues --- 0.40959 0.42689 0.44029 0.49345 0.54863 Eigenvalues --- 0.63953 0.64827 0.73019 0.81446 0.96348 Eigenvalues --- 1.19191 1.20514 2.928641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16324 0.14243 0.00516 -0.08001 0.15804 R6 R7 R8 R9 R10 1 -0.00415 -0.16311 0.04117 0.01072 -0.02309 R11 R12 R13 R14 R15 1 -0.00036 -0.00133 0.01716 0.00325 -0.00215 R16 R17 R18 R19 R20 1 0.00200 -0.08262 0.20586 0.03200 -0.01988 R21 R22 R23 R24 R25 1 -0.00552 0.00670 -0.01177 -0.00103 0.00374 R26 A1 A2 A3 A4 1 0.00676 -0.00635 0.01484 0.03992 -0.01206 A5 A6 A7 A8 A9 1 -0.14998 0.07317 -0.07280 0.04329 0.01324 A10 A11 A12 A13 A14 1 -0.03531 -0.04033 -0.01525 -0.02741 0.01583 A15 A16 A17 A18 A19 1 0.02421 -0.02094 0.03644 -0.02712 -0.05135 A20 A21 A22 A23 A24 1 -0.01260 0.03212 0.01357 0.01601 0.00696 A25 A26 A27 A28 A29 1 -0.03848 -0.03992 0.01417 -0.00046 -0.02512 A30 A31 A32 A33 A34 1 -0.03708 -0.08655 -0.04035 -0.00049 0.02529 A35 A36 A37 A38 A39 1 -0.07313 0.01834 -0.01115 -0.00752 0.01919 A40 A41 D1 D2 D3 1 -0.00402 -0.01571 0.00712 -0.08995 0.03429 D4 D5 D6 D7 D8 1 -0.06278 0.15952 0.06245 0.20472 0.03619 D9 D10 D11 D12 D13 1 0.18001 0.01148 0.18160 0.01307 0.07204 D14 D15 D16 D17 D18 1 0.10757 0.12770 -0.22503 0.04377 -0.13074 D19 D20 D21 D22 D23 1 0.13805 0.23106 0.19545 0.18532 -0.03121 D24 D25 D26 D27 D28 1 -0.06682 -0.07695 -0.02423 -0.05337 -0.03350 D29 D30 D31 D32 D33 1 -0.00931 -0.03846 -0.01859 0.01452 -0.01463 D34 D35 D36 D37 D38 1 0.00524 -0.17954 -0.00619 -0.13591 0.03744 D39 D40 D41 D42 D43 1 -0.16034 0.01301 -0.06943 0.21813 -0.19817 D44 D45 D46 D47 D48 1 0.08940 0.03522 0.17283 -0.04667 -0.00711 D49 D50 D51 D52 D53 1 -0.15006 -0.11050 -0.10499 -0.13868 0.18741 D54 D55 D56 D57 D58 1 0.15373 0.07548 0.10220 -0.01852 -0.04975 RFO step: Lambda0=5.309194931D-05 Lambda=-5.86662193D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01921425 RMS(Int)= 0.00033540 Iteration 2 RMS(Cart)= 0.00046253 RMS(Int)= 0.00014464 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00014464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64110 0.00102 0.00000 -0.00524 -0.00526 2.63584 R2 2.63578 -0.00192 0.00000 -0.00089 -0.00094 2.63484 R3 2.07743 0.00004 0.00000 0.00032 0.00032 2.07775 R4 5.21688 -0.00064 0.00000 -0.10363 -0.10360 5.11328 R5 2.63237 -0.00048 0.00000 0.00621 0.00629 2.63866 R6 2.07820 -0.00001 0.00000 -0.00055 -0.00055 2.07766 R7 4.94024 0.00033 0.00000 -0.03028 -0.03039 4.90985 R8 2.81515 0.00027 0.00000 0.00478 0.00481 2.81996 R9 2.08242 0.00008 0.00000 0.00203 0.00203 2.08445 R10 2.87751 0.00114 0.00000 -0.00283 -0.00287 2.87465 R11 2.11778 0.00266 0.00000 0.00463 0.00466 2.12245 R12 2.12762 0.00002 0.00000 -0.00069 -0.00069 2.12694 R13 2.81416 0.00071 0.00000 0.00038 0.00032 2.81449 R14 2.12341 0.00017 0.00000 0.00022 0.00022 2.12362 R15 2.12752 0.00002 0.00000 0.00074 0.00074 2.12826 R16 2.08152 -0.00005 0.00000 0.00086 0.00086 2.08238 R17 4.85033 0.00109 0.00000 -0.02247 -0.02239 4.82794 R18 2.65724 -0.00014 0.00000 0.00898 0.00914 2.66639 R19 2.07094 -0.00258 0.00000 -0.00914 -0.00911 2.06183 R20 2.82110 -0.00122 0.00000 -0.00896 -0.00883 2.81227 R21 2.06350 0.00001 0.00000 0.00035 0.00037 2.06388 R22 2.80932 0.00017 0.00000 0.00280 0.00274 2.81205 R23 2.66282 -0.00009 0.00000 -0.00328 -0.00347 2.65935 R24 2.66659 -0.00117 0.00000 -0.00013 -0.00016 2.66643 R25 2.30678 -0.00034 0.00000 -0.00046 -0.00046 2.30632 R26 2.30630 -0.00019 0.00000 0.00022 0.00022 2.30652 A1 2.06317 -0.00054 0.00000 -0.00553 -0.00553 2.05764 A2 2.10415 -0.00058 0.00000 0.00034 0.00034 2.10448 A3 1.84233 0.00116 0.00000 -0.01251 -0.01248 1.82984 A4 2.10534 0.00110 0.00000 0.00668 0.00663 2.11197 A5 1.07785 -0.00071 0.00000 0.02073 0.02060 1.09846 A6 1.65253 -0.00022 0.00000 0.00198 0.00204 1.65456 A7 2.06194 0.00045 0.00000 -0.00196 -0.00199 2.05995 A8 2.09900 -0.00016 0.00000 0.00323 0.00320 2.10220 A9 2.10711 -0.00019 0.00000 -0.00350 -0.00354 2.10357 A10 2.08400 0.00131 0.00000 0.01166 0.01153 2.09553 A11 2.10680 -0.00026 0.00000 -0.01250 -0.01276 2.09403 A12 2.02824 -0.00083 0.00000 -0.01286 -0.01313 2.01511 A13 1.98912 -0.00153 0.00000 -0.00767 -0.00764 1.98148 A14 1.93065 -0.00057 0.00000 -0.00097 -0.00094 1.92971 A15 1.86769 0.00069 0.00000 0.00700 0.00698 1.87466 A16 1.90028 0.00208 0.00000 0.00545 0.00540 1.90568 A17 1.90248 0.00004 0.00000 0.00621 0.00622 1.90871 A18 1.86960 -0.00071 0.00000 -0.01025 -0.01022 1.85937 A19 1.97401 0.00081 0.00000 0.00064 0.00056 1.97457 A20 1.92158 -0.00002 0.00000 0.00070 0.00076 1.92234 A21 1.90603 -0.00032 0.00000 0.00040 0.00037 1.90640 A22 1.92444 -0.00016 0.00000 0.00155 0.00153 1.92597 A23 1.87895 -0.00053 0.00000 -0.00687 -0.00680 1.87215 A24 1.85439 0.00016 0.00000 0.00360 0.00359 1.85798 A25 2.07358 0.00088 0.00000 0.01625 0.01620 2.08977 A26 2.10620 -0.00028 0.00000 -0.00372 -0.00377 2.10243 A27 2.02865 -0.00029 0.00000 -0.00544 -0.00552 2.02312 A28 2.21163 0.00013 0.00000 -0.00257 -0.00342 2.20821 A29 1.85851 0.00089 0.00000 0.00386 0.00354 1.86206 A30 2.07616 -0.00040 0.00000 0.02572 0.02553 2.10169 A31 2.21017 -0.00023 0.00000 -0.01422 -0.01427 2.19590 A32 1.87646 -0.00066 0.00000 -0.00570 -0.00585 1.87061 A33 2.10249 0.00098 0.00000 0.00507 0.00463 2.10712 A34 1.87993 0.00077 0.00000 0.00380 0.00346 1.88339 A35 1.29767 0.00041 0.00000 0.04089 0.04072 1.33839 A36 1.90235 -0.00048 0.00000 -0.00081 -0.00105 1.90130 A37 2.35250 0.00025 0.00000 -0.00139 -0.00128 2.35123 A38 2.02827 0.00024 0.00000 0.00215 0.00226 2.03053 A39 1.90721 -0.00052 0.00000 -0.00197 -0.00195 1.90525 A40 2.35111 0.00036 0.00000 0.00374 0.00371 2.35482 A41 2.02474 0.00017 0.00000 -0.00162 -0.00165 2.02310 D1 0.01630 -0.00040 0.00000 -0.00235 -0.00234 0.01396 D2 2.97319 0.00022 0.00000 -0.01622 -0.01628 2.95691 D3 -2.97085 -0.00036 0.00000 -0.01379 -0.01372 -2.98457 D4 -0.01396 0.00025 0.00000 -0.02766 -0.02767 -0.04163 D5 -1.13414 -0.00009 0.00000 -0.01976 -0.01959 -1.15373 D6 1.82275 0.00052 0.00000 -0.03364 -0.03354 1.78922 D7 0.62093 -0.00110 0.00000 -0.01124 -0.01124 0.60969 D8 -2.94155 -0.00032 0.00000 0.00651 0.00656 -2.93498 D9 -2.67521 -0.00129 0.00000 -0.00038 -0.00039 -2.67560 D10 0.04550 -0.00051 0.00000 0.01737 0.01741 0.06291 D11 2.24909 0.00026 0.00000 -0.01348 -0.01355 2.23554 D12 -1.31339 0.00104 0.00000 0.00427 0.00426 -1.30913 D13 0.86399 0.00130 0.00000 0.01493 0.01486 0.87885 D14 -1.12647 0.00250 0.00000 0.01407 0.01415 -1.11232 D15 3.01995 0.00092 0.00000 0.01254 0.01251 3.03246 D16 -0.60455 0.00104 0.00000 0.00746 0.00749 -0.59706 D17 2.92831 0.00058 0.00000 0.05023 0.05020 2.97850 D18 2.72264 0.00042 0.00000 0.02066 0.02071 2.74335 D19 -0.02769 -0.00004 0.00000 0.06343 0.06341 0.03572 D20 0.53224 -0.00113 0.00000 0.00091 0.00089 0.53312 D21 2.68011 0.00004 0.00000 0.00168 0.00166 2.68177 D22 -1.57221 -0.00072 0.00000 -0.00704 -0.00705 -1.57926 D23 -2.98347 -0.00060 0.00000 -0.04022 -0.04021 -3.02368 D24 -0.83560 0.00057 0.00000 -0.03945 -0.03944 -0.87504 D25 1.19527 -0.00019 0.00000 -0.04817 -0.04814 1.14712 D26 0.07229 -0.00019 0.00000 -0.01441 -0.01434 0.05795 D27 2.23389 0.00018 0.00000 -0.01138 -0.01135 2.22254 D28 -2.01956 0.00018 0.00000 -0.00641 -0.00636 -2.02592 D29 -2.09204 0.00005 0.00000 -0.01185 -0.01179 -2.10383 D30 0.06956 0.00042 0.00000 -0.00882 -0.00880 0.06076 D31 2.09930 0.00042 0.00000 -0.00385 -0.00381 2.09548 D32 2.15715 -0.00028 0.00000 -0.00609 -0.00605 2.15110 D33 -1.96443 0.00010 0.00000 -0.00306 -0.00306 -1.96749 D34 0.06530 0.00009 0.00000 0.00192 0.00193 0.06723 D35 -0.63965 0.00098 0.00000 0.01775 0.01782 -0.62184 D36 2.90446 0.00025 0.00000 0.00066 0.00069 2.90515 D37 -2.79968 0.00054 0.00000 0.01518 0.01524 -2.78444 D38 0.74443 -0.00020 0.00000 -0.00191 -0.00189 0.74255 D39 1.46764 0.00072 0.00000 0.01393 0.01399 1.48163 D40 -1.27142 -0.00001 0.00000 -0.00316 -0.00315 -1.27457 D41 0.11931 -0.00054 0.00000 -0.06825 -0.06795 0.05136 D42 -2.56474 -0.00099 0.00000 -0.03629 -0.03613 -2.60088 D43 2.70715 0.00051 0.00000 -0.00981 -0.00971 2.69744 D44 0.02310 0.00005 0.00000 0.02215 0.02210 0.04520 D45 -1.42598 0.00087 0.00000 0.03188 0.03179 -1.39420 D46 2.32981 -0.00067 0.00000 -0.02555 -0.02598 2.30383 D47 -0.01596 0.00027 0.00000 0.00367 0.00363 -0.01233 D48 -3.13952 -0.00063 0.00000 -0.00748 -0.00770 3.13597 D49 2.62296 0.00138 0.00000 0.04676 0.04723 2.67019 D50 -0.50059 0.00048 0.00000 0.03561 0.03590 -0.46469 D51 -0.02316 -0.00035 0.00000 -0.04112 -0.04098 -0.06414 D52 3.10566 0.00035 0.00000 -0.04656 -0.04658 3.05907 D53 -2.74091 -0.00043 0.00000 -0.00572 -0.00540 -2.74631 D54 0.38790 0.00027 0.00000 -0.01116 -0.01100 0.37690 D55 0.01289 0.00054 0.00000 0.04315 0.04319 0.05609 D56 -3.11859 -0.00002 0.00000 0.04747 0.04766 -3.07094 D57 0.00152 -0.00051 0.00000 -0.02939 -0.02941 -0.02789 D58 3.12885 0.00021 0.00000 -0.02051 -0.02043 3.10842 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.082028 0.001800 NO RMS Displacement 0.019102 0.001200 NO Predicted change in Energy=-2.835027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327614 -0.616477 -0.357770 2 6 0 -1.283580 0.772420 -0.478477 3 6 0 -0.051539 1.407064 -0.308179 4 6 0 0.939303 0.866443 0.667932 5 6 0 0.859318 -0.642672 0.841756 6 6 0 -0.140398 -1.283109 -0.057469 7 1 0 0.053956 2.478878 -0.546479 8 1 0 1.983945 1.148482 0.366861 9 1 0 1.872892 -1.103866 0.690649 10 1 0 -0.078808 -2.380051 -0.142375 11 1 0 -2.145104 1.324266 -0.881010 12 1 0 -2.237153 -1.172715 -0.626540 13 1 0 0.556138 -0.878538 1.900454 14 1 0 0.744941 1.366812 1.657205 15 6 0 0.785100 -0.798893 -1.987244 16 6 0 0.715995 0.600657 -2.152716 17 8 0 2.970041 0.062127 -1.724705 18 1 0 0.127302 -1.539992 -2.443879 19 1 0 -0.038907 1.139536 -2.729378 20 6 0 2.103650 1.125757 -2.038487 21 8 0 2.619727 2.223920 -2.169676 22 6 0 2.209627 -1.126329 -1.707562 23 8 0 2.830002 -2.153356 -1.483703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394828 0.000000 3 C 2.392811 1.396316 0.000000 4 C 2.896555 2.502858 1.492257 0.000000 5 C 2.494438 2.887475 2.520600 1.521197 0.000000 6 C 1.394296 2.389417 2.703291 2.512476 1.489361 7 H 3.394933 2.169245 1.103042 2.204218 3.509968 8 H 3.821858 3.395989 2.160032 1.123151 2.167613 9 H 3.402936 3.853650 3.317508 2.180418 1.123773 10 H 2.171659 3.391536 3.790840 3.497552 2.206146 11 H 2.169920 1.099450 2.172097 3.481722 3.982878 12 H 1.099499 2.171354 3.396104 3.990451 3.467704 13 H 2.952418 3.430675 3.235939 2.170457 1.126229 14 H 3.505574 3.004886 2.121022 1.125526 2.171650 15 C 2.674327 3.004137 2.895767 3.138005 2.834282 16 C 2.979864 2.613596 2.154465 2.841930 3.245501 17 O 4.560577 4.488975 3.597964 3.239681 3.396854 18 H 2.705829 3.346736 3.643945 4.016670 3.483737 19 H 3.220074 2.598180 2.435967 3.545869 4.090974 20 C 4.199258 3.745905 2.778118 2.957643 3.601598 21 O 5.189641 4.494754 3.356798 3.566313 4.514988 22 C 3.820205 4.161537 3.672768 3.350796 2.925112 23 O 4.573347 5.147058 4.728819 4.162147 3.401989 6 7 8 9 10 6 C 0.000000 7 H 3.798612 0.000000 8 H 3.256613 2.515751 0.000000 9 H 2.155260 4.204173 2.278210 0.000000 10 H 1.101945 4.877511 4.118837 2.476229 0.000000 11 H 3.390497 2.506173 4.317074 4.950781 4.305476 12 H 2.175411 4.311580 4.918585 4.316503 2.520026 13 H 2.117145 4.184723 2.915364 1.802288 2.613589 14 H 3.278112 2.563274 1.802162 2.882838 4.237456 15 C 2.194320 3.654334 3.281967 2.906443 2.578747 16 C 2.944834 2.558518 2.873339 3.511201 3.682092 17 O 3.776793 3.966416 2.554838 2.897794 4.214675 18 H 2.415078 4.444865 4.309904 3.614216 2.458678 19 H 3.608130 2.562715 3.698474 4.514910 4.368257 20 C 3.842242 2.873721 2.408432 3.531664 4.544123 21 O 4.937506 3.046795 2.827509 4.451223 5.708642 22 C 2.875761 4.358045 3.086897 2.421841 3.042788 23 O 3.408042 5.481097 3.878471 2.597171 3.211188 11 12 13 14 15 11 H 0.000000 12 H 2.511602 0.000000 13 H 4.459326 3.778189 0.000000 14 H 3.846649 4.534047 2.266366 0.000000 15 C 3.783868 3.335457 3.895248 4.239564 0.000000 16 C 3.213524 3.767645 4.317610 3.886301 1.410991 17 O 5.335684 5.463120 4.455733 4.253303 2.363102 18 H 3.976225 3.004706 4.415274 5.064571 1.091074 19 H 2.808319 3.821089 5.085473 4.461859 2.233217 20 C 4.408068 5.110689 4.682654 3.944913 2.333555 21 O 5.017335 6.124352 5.518116 4.346778 3.540697 22 C 5.064808 4.576528 3.976582 4.436521 1.488191 23 O 6.099900 5.231869 4.271784 5.157943 2.503946 16 17 18 19 20 16 C 0.000000 17 O 2.356678 0.000000 18 H 2.239132 3.341432 0.000000 19 H 1.092157 3.350216 2.699816 0.000000 20 C 1.488074 1.407268 3.343129 2.251237 0.000000 21 O 2.501893 2.234741 4.522655 2.925319 1.220454 22 C 2.326280 1.411012 2.247077 3.351739 2.278736 23 O 3.535702 2.232949 2.933043 4.541529 3.404109 21 22 23 21 O 0.000000 22 C 3.406744 0.000000 23 O 4.435687 1.220558 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.378247 0.429207 -0.727910 2 6 0 2.220626 -0.947364 -0.567434 3 6 0 1.210041 -1.397115 0.284706 4 6 0 0.859150 -0.615171 1.506290 5 6 0 1.079469 0.882161 1.353010 6 6 0 1.526832 1.270955 -0.013336 7 1 0 0.954314 -2.469570 0.318550 8 1 0 -0.208028 -0.802902 1.801851 9 1 0 0.145548 1.441309 1.632319 10 1 0 1.478253 2.346489 -0.248175 11 1 0 2.743850 -1.649328 -1.232471 12 1 0 3.056999 0.828803 -1.495059 13 1 0 1.878268 1.215222 2.073692 14 1 0 1.497600 -1.001961 2.348658 15 6 0 -0.254749 0.656538 -1.137393 16 6 0 -0.336988 -0.750349 -1.068112 17 8 0 -2.055231 0.113930 0.293722 18 1 0 0.120383 1.244507 -1.976447 19 1 0 0.007872 -1.449163 -1.833316 20 6 0 -1.505625 -1.080451 -0.208063 21 8 0 -2.065189 -2.114073 0.120604 22 6 0 -1.336647 1.191257 -0.266597 23 8 0 -1.719230 2.307466 0.045602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228688 0.8800217 0.6755575 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8632507110 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.573932 Diff= 0.824D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.366513 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= -1.258423 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.410D-02 DiagD=F ESCF= -1.395206 Diff=-0.137D+00 RMSDP= 0.298D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= -1.356780 Diff= 0.384D-01 RMSDP= 0.122D-03. It= 6 PL= 0.779D-03 DiagD=F ESCF= -1.357155 Diff=-0.376D-03 RMSDP= 0.117D-03. It= 7 PL= 0.117D-03 DiagD=F ESCF= -1.357378 Diff=-0.222D-03 RMSDP= 0.103D-04. It= 8 PL= 0.883D-04 DiagD=F ESCF= -1.357273 Diff= 0.105D-03 RMSDP= 0.590D-05. It= 9 PL= 0.504D-04 DiagD=F ESCF= -1.357274 Diff=-0.646D-06 RMSDP= 0.101D-04. It= 10 PL= 0.104D-04 DiagD=F ESCF= -1.357275 Diff=-0.116D-05 RMSDP= 0.816D-06. It= 11 PL= 0.508D-05 DiagD=F ESCF= -1.357274 Diff= 0.683D-06 RMSDP= 0.482D-06. It= 12 PL= 0.351D-05 DiagD=F ESCF= -1.357274 Diff=-0.418D-08 RMSDP= 0.878D-06. It= 13 PL= 0.757D-06 DiagD=F ESCF= -1.357274 Diff=-0.835D-08 RMSDP= 0.658D-07. Energy= -0.049879887032 NIter= 14. Dipole moment= 2.072201 -0.141181 -0.690804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983076 -0.002551105 0.001340756 2 6 0.002234230 0.002096035 -0.001433621 3 6 -0.001437496 0.001667344 0.002261029 4 6 -0.001067495 -0.000133633 -0.000831125 5 6 -0.001430521 -0.000145282 -0.000579437 6 6 -0.000083080 -0.000957596 -0.000129978 7 1 0.000604972 -0.000358623 -0.000868196 8 1 0.000178885 0.001672558 -0.000189659 9 1 -0.000038835 -0.000015151 0.000188765 10 1 -0.000141375 -0.000029048 0.000134944 11 1 -0.000578142 0.000258680 0.001179993 12 1 0.000590412 -0.000083767 -0.001013961 13 1 0.000156211 -0.000185148 0.000001826 14 1 -0.000034806 -0.000043230 0.000010151 15 6 0.000815433 0.002029983 0.001497993 16 6 -0.000557103 -0.002116231 0.000041315 17 8 0.001135182 -0.001212524 -0.000700624 18 1 -0.000721808 -0.000037086 -0.000109659 19 1 0.000244756 0.000316056 -0.000663602 20 6 -0.000685544 0.000521761 -0.000431856 21 8 -0.000058019 0.000072668 0.000931862 22 6 -0.000159665 -0.000711020 -0.000706935 23 8 0.000050730 -0.000055641 0.000070017 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551105 RMS 0.000950549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002993629 RMS 0.000726245 Search for a saddle point. Step number 26 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 Eigenvalues --- -0.10394 0.00245 0.01050 0.01253 0.01514 Eigenvalues --- 0.01900 0.02241 0.02542 0.02801 0.02871 Eigenvalues --- 0.03285 0.03455 0.03882 0.04141 0.04375 Eigenvalues --- 0.04709 0.05492 0.06158 0.07268 0.08211 Eigenvalues --- 0.08500 0.08817 0.08996 0.09722 0.10380 Eigenvalues --- 0.10716 0.11601 0.11739 0.12588 0.13551 Eigenvalues --- 0.15116 0.17185 0.20020 0.20842 0.21434 Eigenvalues --- 0.23684 0.28010 0.29557 0.31349 0.31815 Eigenvalues --- 0.32624 0.33163 0.33853 0.35337 0.35825 Eigenvalues --- 0.36072 0.37179 0.37318 0.38330 0.39499 Eigenvalues --- 0.40989 0.42686 0.44030 0.49352 0.54900 Eigenvalues --- 0.64288 0.64881 0.73010 0.81591 0.96690 Eigenvalues --- 1.19191 1.20515 2.948831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16078 0.14187 0.00499 -0.05674 0.15558 R6 R7 R8 R9 R10 1 -0.00422 -0.15626 0.04016 0.01011 -0.02188 R11 R12 R13 R14 R15 1 -0.00031 -0.00132 0.01586 0.00316 -0.00218 R16 R17 R18 R19 R20 1 0.00158 -0.09049 0.20291 0.03559 -0.01833 R21 R22 R23 R24 R25 1 -0.00572 0.00627 -0.01014 -0.00188 0.00381 R26 A1 A2 A3 A4 1 0.00661 -0.00513 0.01532 0.04761 -0.01385 A5 A6 A7 A8 A9 1 -0.15651 0.06999 -0.06934 0.04131 0.01150 A10 A11 A12 A13 A14 1 -0.03819 -0.04151 -0.01544 -0.02516 0.01533 A15 A16 A17 A18 A19 1 0.02387 -0.02179 0.03363 -0.02477 -0.05010 A20 A21 A22 A23 A24 1 -0.01304 0.03133 0.01392 0.01579 0.00675 A25 A26 A27 A28 A29 1 -0.04329 -0.03820 0.01726 0.00035 -0.02381 A30 A31 A32 A33 A34 1 -0.04058 -0.08612 -0.04240 -0.00469 0.02387 A35 A36 A37 A38 A39 1 -0.08354 0.01844 -0.01058 -0.00828 0.01791 A40 A41 D1 D2 D3 1 -0.00394 -0.01419 0.01267 -0.07924 0.04252 D4 D5 D6 D7 D8 1 -0.04938 0.16832 0.07642 0.20880 0.03047 D9 D10 D11 D12 D13 1 0.18132 0.00300 0.19127 0.01294 0.06538 D14 D15 D16 D17 D18 1 0.10184 0.12097 -0.22744 0.02571 -0.13899 D19 D20 D21 D22 D23 1 0.11416 0.22021 0.18488 0.17705 -0.02792 D24 D25 D26 D27 D28 1 -0.06324 -0.07107 -0.00545 -0.03379 -0.01478 D29 D30 D31 D32 D33 1 0.00901 -0.01933 -0.00033 0.03212 0.00379 D34 D35 D36 D37 D38 1 0.02279 -0.19646 -0.01430 -0.15321 0.02896 D39 D40 D41 D42 D43 1 -0.17733 0.00483 -0.04606 0.22804 -0.19126 D44 D45 D46 D47 D48 1 0.08284 0.02894 0.18565 -0.04902 -0.00436 D49 D50 D51 D52 D53 1 -0.16990 -0.12524 -0.09171 -0.12178 0.19228 D54 D55 D56 D57 D58 1 0.16221 0.06304 0.08698 -0.00879 -0.04393 RFO step: Lambda0=4.194584021D-05 Lambda=-2.01864723D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00733750 RMS(Int)= 0.00004222 Iteration 2 RMS(Cart)= 0.00006735 RMS(Int)= 0.00001125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63584 0.00299 0.00000 0.00268 0.00268 2.63853 R2 2.63484 -0.00108 0.00000 0.00177 0.00177 2.63661 R3 2.07775 -0.00020 0.00000 0.00043 0.00043 2.07819 R4 5.11328 -0.00035 0.00000 0.02676 0.02676 5.14003 R5 2.63866 -0.00155 0.00000 -0.00021 -0.00021 2.63845 R6 2.07766 0.00015 0.00000 0.00004 0.00004 2.07770 R7 4.90985 -0.00005 0.00000 0.01062 0.01062 4.92047 R8 2.81996 -0.00161 0.00000 -0.00166 -0.00166 2.81829 R9 2.08445 -0.00010 0.00000 -0.00065 -0.00065 2.08379 R10 2.87465 0.00182 0.00000 0.00164 0.00164 2.87628 R11 2.12245 0.00106 0.00000 0.00075 0.00075 2.12320 R12 2.12694 0.00000 0.00000 0.00017 0.00017 2.12711 R13 2.81449 -0.00016 0.00000 -0.00124 -0.00124 2.81325 R14 2.12362 -0.00005 0.00000 0.00048 0.00048 2.12410 R15 2.12826 0.00000 0.00000 -0.00050 -0.00050 2.12777 R16 2.08238 0.00001 0.00000 -0.00036 -0.00036 2.08202 R17 4.82794 0.00091 0.00000 0.02223 0.02224 4.85018 R18 2.66639 -0.00169 0.00000 -0.00018 -0.00017 2.66621 R19 2.06183 0.00007 0.00000 0.00660 0.00660 2.06843 R20 2.81227 0.00000 0.00000 0.00095 0.00096 2.81323 R21 2.06388 0.00035 0.00000 0.00055 0.00055 2.06443 R22 2.81205 0.00013 0.00000 -0.00050 -0.00050 2.81155 R23 2.65935 0.00089 0.00000 0.00187 0.00185 2.66120 R24 2.66643 -0.00026 0.00000 0.00033 0.00033 2.66675 R25 2.30632 -0.00006 0.00000 0.00018 0.00018 2.30651 R26 2.30652 0.00009 0.00000 0.00003 0.00003 2.30655 A1 2.05764 0.00037 0.00000 0.00237 0.00236 2.06000 A2 2.10448 -0.00072 0.00000 -0.00096 -0.00096 2.10353 A3 1.82984 0.00128 0.00000 0.00305 0.00305 1.83290 A4 2.11197 0.00032 0.00000 -0.00223 -0.00224 2.10973 A5 1.09846 -0.00101 0.00000 -0.00582 -0.00582 1.09264 A6 1.65456 -0.00024 0.00000 -0.00260 -0.00260 1.65197 A7 2.05995 0.00103 0.00000 0.00001 -0.00002 2.05993 A8 2.10220 -0.00046 0.00000 0.00075 0.00075 2.10294 A9 2.10357 -0.00048 0.00000 0.00093 0.00093 2.10450 A10 2.09553 -0.00104 0.00000 -0.00764 -0.00765 2.08788 A11 2.09403 0.00073 0.00000 0.00450 0.00450 2.09853 A12 2.01511 0.00051 0.00000 0.00454 0.00455 2.01966 A13 1.98148 0.00060 0.00000 0.00314 0.00312 1.98461 A14 1.92971 -0.00101 0.00000 -0.00092 -0.00092 1.92879 A15 1.87466 -0.00023 0.00000 -0.00120 -0.00119 1.87347 A16 1.90568 0.00090 0.00000 -0.00105 -0.00104 1.90463 A17 1.90871 -0.00036 0.00000 -0.00156 -0.00155 1.90716 A18 1.85937 0.00004 0.00000 0.00149 0.00149 1.86086 A19 1.97457 0.00089 0.00000 0.00022 0.00020 1.97478 A20 1.92234 -0.00005 0.00000 -0.00257 -0.00257 1.91978 A21 1.90640 -0.00032 0.00000 0.00187 0.00186 1.90826 A22 1.92597 -0.00048 0.00000 -0.00136 -0.00136 1.92462 A23 1.87215 -0.00008 0.00000 0.00393 0.00393 1.87607 A24 1.85798 -0.00002 0.00000 -0.00200 -0.00199 1.85599 A25 2.08977 -0.00155 0.00000 -0.00738 -0.00740 2.08238 A26 2.10243 0.00072 0.00000 0.00109 0.00108 2.10351 A27 2.02312 0.00086 0.00000 0.00339 0.00337 2.02649 A28 2.20821 0.00092 0.00000 -0.00117 -0.00124 2.20698 A29 1.86206 0.00071 0.00000 0.00065 0.00062 1.86267 A30 2.10169 -0.00154 0.00000 -0.00720 -0.00724 2.09446 A31 2.19590 0.00058 0.00000 -0.00173 -0.00174 2.19416 A32 1.87061 -0.00017 0.00000 0.00009 0.00009 1.87070 A33 2.10712 -0.00027 0.00000 -0.00147 -0.00149 2.10563 A34 1.88339 -0.00049 0.00000 -0.00012 -0.00013 1.88326 A35 1.33839 -0.00083 0.00000 -0.01487 -0.01488 1.32351 A36 1.90130 0.00009 0.00000 0.00039 0.00037 1.90167 A37 2.35123 0.00009 0.00000 0.00097 0.00096 2.35219 A38 2.03053 -0.00018 0.00000 -0.00124 -0.00124 2.02929 A39 1.90525 -0.00010 0.00000 -0.00038 -0.00038 1.90488 A40 2.35482 0.00007 0.00000 -0.00003 -0.00004 2.35478 A41 2.02310 0.00003 0.00000 0.00041 0.00041 2.02351 D1 0.01396 -0.00010 0.00000 -0.00033 -0.00033 0.01364 D2 2.95691 0.00036 0.00000 0.00928 0.00929 2.96620 D3 -2.98457 0.00016 0.00000 0.00625 0.00626 -2.97831 D4 -0.04163 0.00063 0.00000 0.01587 0.01588 -0.02575 D5 -1.15373 0.00043 0.00000 0.00470 0.00471 -1.14902 D6 1.78922 0.00090 0.00000 0.01432 0.01432 1.80354 D7 0.60969 -0.00059 0.00000 0.00738 0.00738 0.61707 D8 -2.93498 -0.00029 0.00000 -0.00013 -0.00012 -2.93510 D9 -2.67560 -0.00095 0.00000 0.00087 0.00088 -2.67472 D10 0.06291 -0.00064 0.00000 -0.00663 -0.00662 0.05629 D11 2.23554 0.00030 0.00000 0.00707 0.00707 2.24261 D12 -1.30913 0.00060 0.00000 -0.00043 -0.00043 -1.30956 D13 0.87885 0.00201 0.00000 0.00209 0.00209 0.88094 D14 -1.11232 0.00223 0.00000 0.00113 0.00115 -1.11117 D15 3.03246 0.00150 0.00000 0.00094 0.00093 3.03339 D16 -0.59706 0.00048 0.00000 -0.00823 -0.00822 -0.60528 D17 2.97850 -0.00013 0.00000 -0.01300 -0.01300 2.96550 D18 2.74335 0.00001 0.00000 -0.01784 -0.01783 2.72552 D19 0.03572 -0.00060 0.00000 -0.02260 -0.02260 0.01312 D20 0.53312 -0.00065 0.00000 0.01020 0.01019 0.54331 D21 2.68177 0.00020 0.00000 0.01041 0.01041 2.69217 D22 -1.57926 -0.00042 0.00000 0.01102 0.01102 -1.56824 D23 -3.02368 0.00001 0.00000 0.01492 0.01492 -3.00876 D24 -0.87504 0.00086 0.00000 0.01514 0.01514 -0.85990 D25 1.14712 0.00024 0.00000 0.01574 0.01575 1.16287 D26 0.05795 0.00025 0.00000 -0.00291 -0.00291 0.05504 D27 2.22254 0.00024 0.00000 -0.00649 -0.00649 2.21605 D28 -2.02592 0.00000 0.00000 -0.00929 -0.00929 -2.03521 D29 -2.10383 0.00046 0.00000 -0.00315 -0.00314 -2.10697 D30 0.06076 0.00044 0.00000 -0.00673 -0.00672 0.05404 D31 2.09548 0.00020 0.00000 -0.00952 -0.00952 2.08596 D32 2.15110 0.00011 0.00000 -0.00347 -0.00347 2.14763 D33 -1.96749 0.00009 0.00000 -0.00705 -0.00706 -1.97455 D34 0.06723 -0.00015 0.00000 -0.00985 -0.00985 0.05738 D35 -0.62184 0.00043 0.00000 -0.00458 -0.00458 -0.62642 D36 2.90515 0.00014 0.00000 0.00296 0.00297 2.90812 D37 -2.78444 0.00021 0.00000 -0.00033 -0.00033 -2.78477 D38 0.74255 -0.00008 0.00000 0.00721 0.00722 0.74976 D39 1.48163 0.00052 0.00000 0.00055 0.00055 1.48218 D40 -1.27457 0.00023 0.00000 0.00809 0.00810 -1.26647 D41 0.05136 -0.00018 0.00000 0.00682 0.00683 0.05819 D42 -2.60088 -0.00034 0.00000 0.01358 0.01360 -2.58728 D43 2.69744 -0.00047 0.00000 -0.01111 -0.01111 2.68632 D44 0.04520 -0.00064 0.00000 -0.00434 -0.00435 0.04085 D45 -1.39420 -0.00011 0.00000 -0.00818 -0.00816 -1.40236 D46 2.30383 -0.00046 0.00000 0.00970 0.00967 2.31350 D47 -0.01233 0.00046 0.00000 -0.00144 -0.00144 -0.01377 D48 3.13597 -0.00014 0.00000 -0.00040 -0.00041 3.13556 D49 2.67019 0.00098 0.00000 -0.01617 -0.01614 2.65405 D50 -0.46469 0.00037 0.00000 -0.01513 -0.01511 -0.47981 D51 -0.06414 0.00063 0.00000 0.00882 0.00882 -0.05532 D52 3.05907 0.00079 0.00000 0.01760 0.01760 3.07668 D53 -2.74631 0.00018 0.00000 0.01529 0.01529 -2.73102 D54 0.37690 0.00035 0.00000 0.02407 0.02407 0.40098 D55 0.05609 -0.00034 0.00000 -0.00968 -0.00968 0.04640 D56 -3.07094 -0.00047 0.00000 -0.01666 -0.01666 -3.08759 D57 -0.02789 -0.00007 0.00000 0.00699 0.00699 -0.02090 D58 3.10842 0.00041 0.00000 0.00617 0.00618 3.11460 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.033206 0.001800 NO RMS Displacement 0.007345 0.001200 NO Predicted change in Energy=-8.079533D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.325272 -0.613007 -0.354983 2 6 0 -1.281782 0.777373 -0.475248 3 6 0 -0.048745 1.411712 -0.312079 4 6 0 0.935926 0.868466 0.667468 5 6 0 0.858578 -0.641873 0.839417 6 6 0 -0.137051 -1.283297 -0.062552 7 1 0 0.063250 2.480176 -0.560635 8 1 0 1.982245 1.152309 0.372492 9 1 0 1.874090 -1.098667 0.686097 10 1 0 -0.077570 -2.380083 -0.148528 11 1 0 -2.148590 1.331098 -0.863669 12 1 0 -2.235193 -1.168747 -0.624428 13 1 0 0.559914 -0.881728 1.898223 14 1 0 0.734229 1.365839 1.656888 15 6 0 0.784208 -0.802809 -1.983783 16 6 0 0.713170 0.596292 -2.151436 17 8 0 2.969775 0.059785 -1.729563 18 1 0 0.133157 -1.547768 -2.452015 19 1 0 -0.039044 1.131184 -2.735822 20 6 0 2.099457 1.123837 -2.035349 21 8 0 2.612714 2.225053 -2.152104 22 6 0 2.210028 -1.129210 -1.706788 23 8 0 2.831341 -2.155571 -1.482395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396248 0.000000 3 C 2.393918 1.396206 0.000000 4 C 2.890188 2.496463 1.491377 0.000000 5 C 2.489302 2.885090 2.523170 1.522063 0.000000 6 C 1.395233 2.393133 2.707976 2.512826 1.488708 7 H 3.396773 2.171622 1.102697 2.206221 3.512817 8 H 3.819061 3.393098 2.158900 1.123548 2.167888 9 H 3.399357 3.850685 3.315969 2.179475 1.124025 10 H 2.173003 3.395055 3.795429 3.499442 2.207664 11 H 2.171672 1.099472 2.172578 3.474571 3.979469 12 H 1.099730 2.172241 3.396599 3.984374 3.462927 13 H 2.950098 3.431884 3.242802 2.172401 1.125967 14 H 3.493565 2.992758 2.119430 1.125617 2.171320 15 C 2.671876 3.006820 2.896982 3.137724 2.828761 16 C 2.974037 2.611940 2.151432 2.840761 3.240278 17 O 4.559556 4.490432 3.598393 3.245962 3.398402 18 H 2.719988 3.363917 3.656629 4.026637 3.490044 19 H 3.219468 2.603800 2.439942 3.549925 4.090451 20 C 4.191542 3.739883 2.768990 2.953682 3.594689 21 O 5.176095 4.480482 3.336253 3.549920 4.499495 22 C 3.819972 4.164671 3.674718 3.354272 2.923538 23 O 4.574713 5.151144 4.731812 4.166451 3.402042 6 7 8 9 10 6 C 0.000000 7 H 3.801571 0.000000 8 H 3.257738 2.513264 0.000000 9 H 2.153892 4.200191 2.275289 0.000000 10 H 1.101757 4.879732 4.122147 2.479436 0.000000 11 H 3.394575 2.510865 4.315536 4.948483 4.309689 12 H 2.175093 4.312952 4.916090 4.313768 2.519753 13 H 2.119353 4.194647 2.913450 1.800936 2.615462 14 H 3.276206 2.570870 1.803556 2.883662 4.236800 15 C 2.184197 3.650085 3.287827 2.898902 2.568777 16 C 2.935843 2.549914 2.879222 3.503173 3.673652 17 O 3.772952 3.958860 2.566605 2.894469 4.211762 18 H 2.419192 4.450454 4.322890 3.616668 2.458293 19 H 3.603567 2.561578 3.707784 4.510193 4.361716 20 C 3.832517 2.856672 2.410860 3.520878 4.536187 21 O 4.923003 3.016227 2.814579 4.432614 5.697299 22 C 2.869850 4.353158 3.095257 2.416544 3.037427 23 O 3.404140 5.477419 3.886340 2.595329 3.208017 11 12 13 14 15 11 H 0.000000 12 H 2.512761 0.000000 13 H 4.456528 3.776079 0.000000 14 H 3.829498 4.521725 2.267198 0.000000 15 C 3.795987 3.331448 3.889281 4.237926 0.000000 16 C 3.223035 3.760315 4.313673 3.885355 1.410900 17 O 5.344499 5.460981 4.455863 4.262804 2.363345 18 H 4.002135 3.015429 4.421572 5.072817 1.094566 19 H 2.827562 3.817164 5.087724 4.466420 2.232406 20 C 4.411540 5.102532 4.676053 3.943986 2.333345 21 O 5.012906 6.111782 5.501930 4.333056 3.541146 22 C 5.075580 4.575266 3.972434 4.440447 1.488699 23 O 6.110597 5.232562 4.267392 5.162684 2.504418 16 17 18 19 20 16 C 0.000000 17 O 2.357559 0.000000 18 H 2.241374 3.339546 0.000000 19 H 1.092447 3.348648 2.699441 0.000000 20 C 1.487807 1.408249 3.343265 2.250311 0.000000 21 O 2.502225 2.234820 4.524636 2.927301 1.220550 22 C 2.327156 1.411185 2.245874 3.350614 2.279560 23 O 3.536526 2.233396 2.930834 4.540148 3.405279 21 22 23 21 O 0.000000 22 C 3.407571 0.000000 23 O 4.436911 1.220574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.373272 0.447242 -0.722149 2 6 0 2.226906 -0.932541 -0.566320 3 6 0 1.215170 -1.393698 0.278141 4 6 0 0.864979 -0.616579 1.501928 5 6 0 1.070568 0.884221 1.353576 6 6 0 1.510486 1.282472 -0.011751 7 1 0 0.957141 -2.465520 0.301790 8 1 0 -0.199309 -0.814415 1.802781 9 1 0 0.129320 1.430707 1.634353 10 1 0 1.454948 2.357900 -0.244643 11 1 0 2.767282 -1.628632 -1.223808 12 1 0 3.049142 0.854224 -1.488290 13 1 0 1.862800 1.225320 2.077331 14 1 0 1.512673 -0.999321 2.339194 15 6 0 -0.257869 0.662638 -1.134002 16 6 0 -0.328616 -0.745153 -1.072702 17 8 0 -2.059286 0.098373 0.287933 18 1 0 0.101509 1.259567 -1.978157 19 1 0 0.015880 -1.435293 -1.846311 20 6 0 -1.492923 -1.089714 -0.212912 21 8 0 -2.035080 -2.130249 0.123382 22 6 0 -1.346653 1.184594 -0.263177 23 8 0 -1.738548 2.296197 0.053931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225029 0.8825543 0.6763598 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.0023029739 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.547682 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= -0.374721 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.262772 Diff=-0.888D+00 RMSDP= 0.237D-02. It= 4 PL= 0.355D-02 DiagD=F ESCF= -1.397946 Diff=-0.135D+00 RMSDP= 0.291D-03. It= 5 PL= 0.155D-02 DiagD=F ESCF= -1.359914 Diff= 0.380D-01 RMSDP= 0.115D-03. It= 6 PL= 0.667D-03 DiagD=F ESCF= -1.360260 Diff=-0.346D-03 RMSDP= 0.105D-03. It= 7 PL= 0.616D-04 DiagD=F ESCF= -1.360445 Diff=-0.186D-03 RMSDP= 0.695D-05. It= 8 PL= 0.222D-04 DiagD=F ESCF= -1.360359 Diff= 0.861D-04 RMSDP= 0.303D-05. It= 9 PL= 0.140D-04 DiagD=F ESCF= -1.360360 Diff=-0.187D-06 RMSDP= 0.283D-05. It= 10 PL= 0.414D-05 DiagD=F ESCF= -1.360360 Diff=-0.120D-06 RMSDP= 0.590D-06. It= 11 PL= 0.268D-05 DiagD=F ESCF= -1.360360 Diff= 0.374D-07 RMSDP= 0.389D-06. It= 12 PL= 0.173D-05 DiagD=F ESCF= -1.360360 Diff=-0.259D-08 RMSDP= 0.759D-06. It= 13 PL= 0.318D-06 DiagD=F ESCF= -1.360360 Diff=-0.605D-08 RMSDP= 0.765D-07. Energy= -0.049993276457 NIter= 14. Dipole moment= 2.077679 -0.122625 -0.695502 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225798 0.000236198 0.000069671 2 6 0.000163067 -0.001313489 -0.001041768 3 6 -0.000165178 0.000377073 0.000660438 4 6 0.000082545 -0.000254298 -0.000000218 5 6 -0.000055770 0.000189248 -0.000489774 6 6 0.000348793 0.000039780 -0.001207411 7 1 0.000375063 -0.000141820 -0.000387479 8 1 0.000032787 0.001598553 -0.000021695 9 1 -0.000004289 -0.000059962 0.000301280 10 1 -0.000130489 -0.000068926 0.000250619 11 1 -0.000408318 0.000021880 0.000794865 12 1 0.000525525 0.000136792 -0.000701127 13 1 -0.000121264 -0.000014206 -0.000044539 14 1 0.000118971 -0.000001924 0.000003114 15 6 -0.000656763 -0.001790035 0.001741545 16 6 -0.000676752 0.000221049 0.000663483 17 8 0.000356565 -0.000996721 -0.000556253 18 1 0.000255881 0.001609153 0.000915029 19 1 0.000241566 0.000254107 -0.000479204 20 6 0.000016117 0.000106353 -0.000116209 21 8 -0.000108138 -0.000089775 0.000594371 22 6 0.000027141 -0.000089436 -0.001005587 23 8 0.000008737 0.000030406 0.000056849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790035 RMS 0.000595414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003093667 RMS 0.000670812 Search for a saddle point. Step number 27 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 Eigenvalues --- -0.11174 0.00259 0.01083 0.01162 0.01539 Eigenvalues --- 0.01904 0.02187 0.02540 0.02806 0.02869 Eigenvalues --- 0.03245 0.03459 0.03859 0.04129 0.04283 Eigenvalues --- 0.04713 0.05425 0.06143 0.07263 0.07950 Eigenvalues --- 0.08466 0.08835 0.08996 0.09717 0.10379 Eigenvalues --- 0.10680 0.11566 0.11660 0.12589 0.13565 Eigenvalues --- 0.15066 0.17171 0.20022 0.20883 0.21341 Eigenvalues --- 0.23714 0.28005 0.29431 0.31350 0.31814 Eigenvalues --- 0.32636 0.33143 0.33868 0.35301 0.35815 Eigenvalues --- 0.36083 0.37159 0.37312 0.38368 0.39496 Eigenvalues --- 0.41012 0.42684 0.44043 0.49318 0.54918 Eigenvalues --- 0.64163 0.64573 0.73007 0.81494 0.96448 Eigenvalues --- 1.19191 1.20515 2.929771000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16644 0.14373 0.00377 -0.05980 0.15577 R6 R7 R8 R9 R10 1 -0.00439 -0.13649 0.03987 0.00929 -0.02170 R11 R12 R13 R14 R15 1 0.00089 -0.00093 0.01617 0.00363 -0.00260 R16 R17 R18 R19 R20 1 0.00131 -0.04146 0.20550 0.03425 -0.01650 R21 R22 R23 R24 R25 1 -0.00507 0.00617 -0.00875 -0.00330 0.00380 R26 A1 A2 A3 A4 1 0.00674 -0.00407 0.01479 0.04675 -0.01576 A5 A6 A7 A8 A9 1 -0.15635 0.06342 -0.06730 0.04056 0.01337 A10 A11 A12 A13 A14 1 -0.04399 -0.03652 -0.01140 -0.02596 0.01584 A15 A16 A17 A18 A19 1 0.02263 -0.01724 0.03224 -0.02671 -0.04808 A20 A21 A22 A23 A24 1 -0.01513 0.03145 0.01251 0.01871 0.00502 A25 A26 A27 A28 A29 1 -0.04807 -0.03833 0.01945 0.00974 -0.02367 A30 A31 A32 A33 A34 1 -0.05584 -0.08436 -0.04294 -0.00859 0.02436 A35 A36 A37 A38 A39 1 -0.09204 0.01969 -0.00962 -0.01024 0.01807 A40 A41 D1 D2 D3 1 -0.00448 -0.01381 0.00771 -0.07016 0.04684 D4 D5 D6 D7 D8 1 -0.03103 0.16367 0.08580 0.21080 0.03021 D9 D10 D11 D12 D13 1 0.17426 -0.00633 0.19157 0.01098 0.07371 D14 D15 D16 D17 D18 1 0.10888 0.12610 -0.22879 0.01678 -0.15391 D19 D20 D21 D22 D23 1 0.09167 0.23040 0.20086 0.19025 -0.01001 D24 D25 D26 D27 D28 1 -0.03955 -0.05016 -0.01761 -0.04757 -0.03191 D29 D30 D31 D32 D33 1 -0.00663 -0.03659 -0.02093 0.01701 -0.01295 D34 D35 D36 D37 D38 1 0.00271 -0.18857 -0.00330 -0.14324 0.04203 D39 D40 D41 D42 D43 1 -0.16625 0.01902 -0.04528 0.23099 -0.20256 D44 D45 D46 D47 D48 1 0.07371 0.01629 0.18049 -0.04614 -0.00634 D49 D50 D51 D52 D53 1 -0.16893 -0.12912 -0.07905 -0.10130 0.20553 D54 D55 D56 D57 D58 1 0.18327 0.05193 0.06959 -0.00357 -0.03490 RFO step: Lambda0=1.437707640D-05 Lambda=-2.02421287D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02165346 RMS(Int)= 0.00023148 Iteration 2 RMS(Cart)= 0.00029798 RMS(Int)= 0.00003984 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63853 -0.00092 0.00000 -0.00096 -0.00093 2.63759 R2 2.63661 -0.00004 0.00000 -0.00138 -0.00138 2.63523 R3 2.07819 -0.00033 0.00000 0.00042 0.00042 2.07861 R4 5.14003 -0.00148 0.00000 -0.00416 -0.00418 5.13585 R5 2.63845 0.00004 0.00000 -0.00240 -0.00236 2.63608 R6 2.07770 0.00005 0.00000 -0.00055 -0.00055 2.07715 R7 4.92047 -0.00043 0.00000 0.02675 0.02675 4.94721 R8 2.81829 -0.00069 0.00000 0.00062 0.00063 2.81892 R9 2.08379 -0.00001 0.00000 -0.00043 -0.00043 2.08337 R10 2.87628 0.00097 0.00000 -0.00099 -0.00103 2.87526 R11 2.12320 0.00065 0.00000 -0.00056 -0.00055 2.12265 R12 2.12711 -0.00002 0.00000 0.00041 0.00041 2.12751 R13 2.81325 0.00084 0.00000 -0.00165 -0.00169 2.81156 R14 2.12410 -0.00002 0.00000 0.00094 0.00094 2.12504 R15 2.12777 -0.00001 0.00000 -0.00028 -0.00028 2.12748 R16 2.08202 0.00004 0.00000 -0.00002 -0.00002 2.08199 R17 4.85018 0.00044 0.00000 0.07510 0.07512 4.92530 R18 2.66621 0.00040 0.00000 -0.00027 -0.00027 2.66595 R19 2.06843 -0.00150 0.00000 -0.00032 -0.00031 2.06812 R20 2.81323 -0.00015 0.00000 0.00138 0.00139 2.81462 R21 2.06443 0.00030 0.00000 0.00122 0.00122 2.06564 R22 2.81155 0.00025 0.00000 -0.00010 -0.00011 2.81144 R23 2.66120 0.00027 0.00000 -0.00061 -0.00061 2.66059 R24 2.66675 -0.00067 0.00000 -0.00126 -0.00126 2.66550 R25 2.30651 -0.00018 0.00000 0.00014 0.00014 2.30664 R26 2.30655 -0.00001 0.00000 0.00009 0.00009 2.30664 A1 2.06000 -0.00001 0.00000 0.00363 0.00360 2.06360 A2 2.10353 -0.00083 0.00000 -0.00177 -0.00176 2.10177 A3 1.83290 0.00103 0.00000 -0.00473 -0.00476 1.82813 A4 2.10973 0.00077 0.00000 -0.00243 -0.00240 2.10733 A5 1.09264 -0.00148 0.00000 0.00963 0.00963 1.10226 A6 1.65197 0.00028 0.00000 -0.00756 -0.00754 1.64442 A7 2.05993 0.00082 0.00000 0.00022 0.00016 2.06009 A8 2.10294 -0.00052 0.00000 -0.00060 -0.00059 2.10236 A9 2.10450 -0.00027 0.00000 0.00202 0.00203 2.10653 A10 2.08788 0.00004 0.00000 -0.00358 -0.00363 2.08425 A11 2.09853 0.00014 0.00000 0.00433 0.00436 2.10289 A12 2.01966 -0.00009 0.00000 0.00021 0.00025 2.01991 A13 1.98461 -0.00051 0.00000 0.00211 0.00195 1.98655 A14 1.92879 -0.00062 0.00000 -0.00077 -0.00073 1.92807 A15 1.87347 0.00017 0.00000 -0.00376 -0.00370 1.86977 A16 1.90463 0.00127 0.00000 0.00151 0.00156 1.90619 A17 1.90716 -0.00003 0.00000 -0.00062 -0.00058 1.90658 A18 1.86086 -0.00030 0.00000 0.00141 0.00140 1.86226 A19 1.97478 0.00048 0.00000 0.00187 0.00163 1.97641 A20 1.91978 0.00004 0.00000 -0.00176 -0.00170 1.91807 A21 1.90826 -0.00025 0.00000 0.00152 0.00157 1.90983 A22 1.92462 -0.00015 0.00000 -0.00259 -0.00251 1.92210 A23 1.87607 -0.00016 0.00000 0.00458 0.00464 1.88071 A24 1.85599 0.00000 0.00000 -0.00377 -0.00380 1.85219 A25 2.08238 -0.00058 0.00000 0.00598 0.00583 2.08820 A26 2.10351 0.00025 0.00000 -0.00175 -0.00171 2.10179 A27 2.02649 0.00035 0.00000 -0.00040 -0.00034 2.02616 A28 2.20698 0.00191 0.00000 0.00524 0.00523 2.21220 A29 1.86267 0.00014 0.00000 -0.00030 -0.00031 1.86236 A30 2.09446 -0.00208 0.00000 -0.00540 -0.00536 2.08909 A31 2.19416 0.00074 0.00000 -0.00523 -0.00524 2.18891 A32 1.87070 -0.00048 0.00000 0.00038 0.00035 1.87105 A33 2.10563 -0.00034 0.00000 -0.00089 -0.00092 2.10471 A34 1.88326 -0.00012 0.00000 0.00073 0.00071 1.88397 A35 1.32351 -0.00049 0.00000 -0.00162 -0.00173 1.32178 A36 1.90167 0.00023 0.00000 0.00015 0.00012 1.90180 A37 2.35219 -0.00005 0.00000 0.00051 0.00051 2.35269 A38 2.02929 -0.00018 0.00000 -0.00060 -0.00060 2.02869 A39 1.90488 0.00027 0.00000 -0.00016 -0.00017 1.90470 A40 2.35478 -0.00010 0.00000 -0.00042 -0.00041 2.35437 A41 2.02351 -0.00016 0.00000 0.00059 0.00060 2.02410 D1 0.01364 -0.00027 0.00000 -0.00079 -0.00080 0.01284 D2 2.96620 -0.00010 0.00000 0.00916 0.00915 2.97535 D3 -2.97831 0.00025 0.00000 0.00360 0.00358 -2.97473 D4 -0.02575 0.00042 0.00000 0.01354 0.01352 -0.01223 D5 -1.14902 0.00093 0.00000 -0.00975 -0.00972 -1.15874 D6 1.80354 0.00110 0.00000 0.00020 0.00023 1.80377 D7 0.61707 -0.00027 0.00000 -0.01622 -0.01628 0.60080 D8 -2.93510 -0.00013 0.00000 -0.00569 -0.00573 -2.94083 D9 -2.67472 -0.00094 0.00000 -0.02056 -0.02060 -2.69532 D10 0.05629 -0.00080 0.00000 -0.01004 -0.01006 0.04623 D11 2.24261 0.00025 0.00000 -0.01898 -0.01900 2.22361 D12 -1.30956 0.00040 0.00000 -0.00845 -0.00846 -1.31802 D13 0.88094 0.00253 0.00000 0.01305 0.01300 0.89393 D14 -1.11117 0.00309 0.00000 0.00624 0.00627 -1.10491 D15 3.03339 0.00202 0.00000 0.00704 0.00707 3.04046 D16 -0.60528 0.00013 0.00000 -0.00088 -0.00084 -0.60613 D17 2.96550 -0.00007 0.00000 -0.00349 -0.00347 2.96204 D18 2.72552 -0.00001 0.00000 -0.01054 -0.01052 2.71500 D19 0.01312 -0.00021 0.00000 -0.01314 -0.01314 -0.00002 D20 0.54331 -0.00036 0.00000 0.02182 0.02180 0.56512 D21 2.69217 0.00047 0.00000 0.02476 0.02472 2.71689 D22 -1.56824 -0.00012 0.00000 0.02391 0.02391 -1.54433 D23 -3.00876 -0.00011 0.00000 0.02535 0.02535 -2.98341 D24 -0.85990 0.00071 0.00000 0.02829 0.02827 -0.83163 D25 1.16287 0.00012 0.00000 0.02744 0.02745 1.19032 D26 0.05504 0.00000 0.00000 -0.03690 -0.03691 0.01813 D27 2.21605 0.00018 0.00000 -0.04028 -0.04030 2.17575 D28 -2.03521 0.00006 0.00000 -0.04497 -0.04496 -2.08016 D29 -2.10697 0.00020 0.00000 -0.03856 -0.03854 -2.14552 D30 0.05404 0.00038 0.00000 -0.04193 -0.04194 0.01210 D31 2.08596 0.00026 0.00000 -0.04662 -0.04659 2.03937 D32 2.14763 -0.00014 0.00000 -0.04075 -0.04076 2.10687 D33 -1.97455 0.00005 0.00000 -0.04412 -0.04415 -2.01870 D34 0.05738 -0.00007 0.00000 -0.04881 -0.04881 0.00857 D35 -0.62642 0.00030 0.00000 0.03682 0.03681 -0.58961 D36 2.90812 0.00017 0.00000 0.02714 0.02711 2.93523 D37 -2.78477 0.00001 0.00000 0.03974 0.03976 -2.74501 D38 0.74976 -0.00012 0.00000 0.03006 0.03006 0.77982 D39 1.48218 0.00018 0.00000 0.04302 0.04301 1.52519 D40 -1.26647 0.00005 0.00000 0.03334 0.03331 -1.23316 D41 0.05819 0.00000 0.00000 -0.01859 -0.01859 0.03961 D42 -2.58728 0.00034 0.00000 -0.00695 -0.00698 -2.59426 D43 2.68632 -0.00079 0.00000 -0.02148 -0.02146 2.66486 D44 0.04085 -0.00046 0.00000 -0.00985 -0.00985 0.03100 D45 -1.40236 -0.00002 0.00000 -0.00547 -0.00548 -1.40783 D46 2.31350 0.00008 0.00000 -0.00410 -0.00412 2.30938 D47 -0.01377 0.00028 0.00000 0.00293 0.00294 -0.01084 D48 3.13556 -0.00020 0.00000 0.00036 0.00035 3.13591 D49 2.65405 0.00090 0.00000 0.00388 0.00390 2.65795 D50 -0.47981 0.00042 0.00000 0.00131 0.00132 -0.47849 D51 -0.05532 0.00049 0.00000 0.01372 0.01372 -0.04160 D52 3.07668 0.00041 0.00000 0.02203 0.02203 3.09870 D53 -2.73102 0.00043 0.00000 0.02615 0.02616 -2.70486 D54 0.40098 0.00035 0.00000 0.03446 0.03447 0.43544 D55 0.04640 -0.00030 0.00000 -0.01181 -0.01181 0.03459 D56 -3.08759 -0.00024 0.00000 -0.01839 -0.01839 -3.10598 D57 -0.02090 0.00002 0.00000 0.00567 0.00566 -0.01524 D58 3.11460 0.00040 0.00000 0.00769 0.00769 3.12229 Item Value Threshold Converged? Maximum Force 0.003094 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.099325 0.001800 NO RMS Displacement 0.021663 0.001200 NO Predicted change in Energy=-9.836398D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323435 -0.613714 -0.351062 2 6 0 -1.285785 0.775595 -0.479656 3 6 0 -0.056899 1.415841 -0.318967 4 6 0 0.925266 0.879534 0.667401 5 6 0 0.872603 -0.632678 0.826963 6 6 0 -0.135594 -1.281223 -0.054237 7 1 0 0.056082 2.482051 -0.575626 8 1 0 1.969338 1.185710 0.388330 9 1 0 1.890323 -1.072927 0.639951 10 1 0 -0.078618 -2.378907 -0.129636 11 1 0 -2.157901 1.323415 -0.863714 12 1 0 -2.230530 -1.173777 -0.621991 13 1 0 0.612475 -0.887949 1.892154 14 1 0 0.699517 1.365140 1.657714 15 6 0 0.776050 -0.802479 -1.986457 16 6 0 0.718277 0.598030 -2.146065 17 8 0 2.969528 0.038055 -1.727233 18 1 0 0.121586 -1.542706 -2.457052 19 1 0 -0.021394 1.137539 -2.743279 20 6 0 2.107780 1.113453 -2.015602 21 8 0 2.628654 2.213914 -2.102754 22 6 0 2.199910 -1.143922 -1.713608 23 8 0 2.811604 -2.177631 -1.496365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395755 0.000000 3 C 2.392538 1.394954 0.000000 4 C 2.885085 2.493048 1.491709 0.000000 5 C 2.492125 2.889486 2.524592 1.521519 0.000000 6 C 1.394504 2.394666 2.711168 2.512978 1.487812 7 H 3.396654 2.172973 1.102471 2.206503 3.512193 8 H 3.824524 3.393732 2.158441 1.123259 2.168355 9 H 3.394293 3.841642 3.302297 2.178117 1.124521 10 H 2.171292 3.395681 3.799531 3.501498 2.206630 11 H 2.170625 1.099179 2.172441 3.470917 3.983547 12 H 1.099952 2.170910 3.394498 3.979657 3.467231 13 H 2.975730 3.463560 3.262601 2.172983 1.125816 14 H 3.470357 2.976128 2.117074 1.125831 2.170572 15 C 2.667955 3.001988 2.897460 3.145536 2.820193 16 C 2.976398 2.612415 2.146625 2.835080 3.221390 17 O 4.555017 4.495342 3.611201 3.259043 3.372075 18 H 2.717777 3.356383 3.654623 4.034273 3.489546 19 H 3.238039 2.617953 2.440493 3.549010 4.084058 20 C 4.186530 3.740262 2.766919 2.941353 3.557360 21 O 5.165550 4.475046 3.321296 3.515089 4.446352 22 C 3.814658 4.166204 3.686543 3.374655 2.911634 23 O 4.566849 5.152071 4.746327 4.193616 3.397714 6 7 8 9 10 6 C 0.000000 7 H 3.804053 0.000000 8 H 3.272975 2.504048 0.000000 9 H 2.151656 4.180901 2.273983 0.000000 10 H 1.101744 4.883233 4.143538 2.484869 0.000000 11 H 3.395456 2.515384 4.315168 4.938784 4.309232 12 H 2.173166 4.312288 4.922075 4.310928 2.515051 13 H 2.121959 4.213836 2.898728 1.798646 2.605417 14 H 3.260586 2.578625 1.804432 2.897935 4.221137 15 C 2.189467 3.646496 3.319103 2.865792 2.581350 16 C 2.938781 2.540534 2.886811 3.453646 3.682822 17 O 3.765792 3.973346 2.606357 2.828873 4.205379 18 H 2.430646 4.443279 4.353693 3.597298 2.481165 19 H 3.618619 2.551948 3.711106 4.470690 4.381757 20 C 3.822846 2.855880 2.408998 3.446666 4.531421 21 O 4.904434 3.003687 2.774418 4.344063 5.684762 22 C 2.868265 4.363334 3.146187 2.374894 3.037407 23 O 3.401361 5.491202 3.946334 2.575457 3.203411 11 12 13 14 15 11 H 0.000000 12 H 2.509915 0.000000 13 H 4.489980 3.805956 0.000000 14 H 3.811060 4.497591 2.266924 0.000000 15 C 3.793158 3.322522 3.883000 4.240803 0.000000 16 C 3.231564 3.762654 4.304247 3.880405 1.410758 17 O 5.356150 5.452586 4.417368 4.286253 2.363269 18 H 3.993675 3.005996 4.425525 5.071575 1.094403 19 H 2.851662 3.836968 5.098199 4.465451 2.229880 20 C 4.423456 5.098481 4.638114 3.942055 2.333485 21 O 5.023874 6.105799 5.444797 4.310812 3.541793 22 C 5.079428 4.563039 3.948037 4.462329 1.489432 23 O 6.111755 5.214918 4.240462 5.192336 2.504938 16 17 18 19 20 16 C 0.000000 17 O 2.357355 0.000000 18 H 2.243992 3.337995 0.000000 19 H 1.093091 3.344672 2.699274 0.000000 20 C 1.487750 1.407924 3.345897 2.250217 0.000000 21 O 2.502498 2.234183 4.530244 2.931145 1.220622 22 C 2.327370 1.410520 2.243026 3.346562 2.279349 23 O 3.536725 2.233271 2.926131 4.535529 3.405321 21 22 23 21 O 0.000000 22 C 3.407392 0.000000 23 O 4.436986 1.220622 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.365776 0.498761 -0.701726 2 6 0 2.244120 -0.886479 -0.581559 3 6 0 1.239773 -1.387001 0.247092 4 6 0 0.876791 -0.644637 1.489000 5 6 0 1.028989 0.864526 1.369482 6 6 0 1.488221 1.303538 0.024135 7 1 0 0.995741 -2.462118 0.243500 8 1 0 -0.175645 -0.886765 1.797969 9 1 0 0.058502 1.368942 1.630762 10 1 0 1.422054 2.383846 -0.181769 11 1 0 2.805979 -1.555099 -1.248985 12 1 0 3.034151 0.935649 -1.458230 13 1 0 1.782210 1.225818 2.124192 14 1 0 1.549585 -1.021533 2.309239 15 6 0 -0.261716 0.672747 -1.130675 16 6 0 -0.315598 -0.736124 -1.081510 17 8 0 -2.062299 0.074546 0.278260 18 1 0 0.092011 1.285772 -1.965418 19 1 0 0.026567 -1.411034 -1.870349 20 6 0 -1.472426 -1.102449 -0.220722 21 8 0 -1.989603 -2.153096 0.123645 22 6 0 -1.362805 1.173891 -0.261845 23 8 0 -1.770337 2.278037 0.061727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223744 0.8854783 0.6776845 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.2501186488 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.569850 Diff= 0.823D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.372686 Diff=-0.129D+02 RMSDP= 0.519D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.264250 Diff=-0.892D+00 RMSDP= 0.239D-02. It= 4 PL= 0.346D-02 DiagD=F ESCF= -1.400657 Diff=-0.136D+00 RMSDP= 0.298D-03. It= 5 PL= 0.163D-02 DiagD=F ESCF= -1.362355 Diff= 0.383D-01 RMSDP= 0.122D-03. It= 6 PL= 0.708D-03 DiagD=F ESCF= -1.362728 Diff=-0.372D-03 RMSDP= 0.118D-03. It= 7 PL= 0.802D-04 DiagD=F ESCF= -1.362948 Diff=-0.220D-03 RMSDP= 0.163D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= -1.362852 Diff= 0.960D-04 RMSDP= 0.117D-04. It= 9 PL= 0.214D-04 DiagD=F ESCF= -1.362854 Diff=-0.220D-05 RMSDP= 0.187D-04. It= 10 PL= 0.903D-05 DiagD=F ESCF= -1.362858 Diff=-0.387D-05 RMSDP= 0.421D-05. It= 11 PL= 0.829D-05 DiagD=F ESCF= -1.362857 Diff= 0.141D-05 RMSDP= 0.319D-05. 3-point extrapolation. It= 12 PL= 0.606D-05 DiagD=F ESCF= -1.362857 Diff=-0.160D-06 RMSDP= 0.894D-05. It= 13 PL= 0.248D-04 DiagD=F ESCF= -1.362857 Diff=-0.594D-07 RMSDP= 0.362D-05. It= 14 PL= 0.630D-05 DiagD=F ESCF= -1.362857 Diff= 0.121D-06 RMSDP= 0.275D-05. It= 15 PL= 0.500D-05 DiagD=F ESCF= -1.362857 Diff=-0.119D-06 RMSDP= 0.886D-05. It= 16 PL= 0.632D-06 DiagD=F ESCF= -1.362858 Diff=-0.695D-06 RMSDP= 0.699D-07. It= 17 PL= 0.431D-06 DiagD=F ESCF= -1.362857 Diff= 0.534D-06 RMSDP= 0.499D-07. Energy= -0.050085060096 NIter= 18. Dipole moment= 2.070790 -0.094084 -0.699871 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000564410 -0.000746762 0.000110266 2 6 -0.001030390 -0.001002663 -0.000760291 3 6 0.001279856 0.000291490 0.000602964 4 6 -0.000172408 0.000387216 0.000313846 5 6 0.000422433 -0.000003779 0.000006811 6 6 0.000188108 0.000304659 -0.001940683 7 1 0.000073940 0.000070683 -0.000111198 8 1 0.000179158 0.001476927 0.000065901 9 1 0.000002498 -0.000125859 0.000850480 10 1 0.000087807 -0.000072624 -0.000021207 11 1 -0.000405885 0.000139261 0.000297871 12 1 0.000399563 0.000152758 -0.000390743 13 1 -0.000495002 0.000130230 -0.000068095 14 1 0.000334553 0.000023401 0.000054885 15 6 0.000673549 -0.002436996 0.001545013 16 6 -0.001410240 -0.000117393 -0.000429521 17 8 0.000856863 -0.000780333 -0.000273578 18 1 -0.000188836 0.001922678 0.001114480 19 1 0.000270885 0.000429556 0.000140065 20 6 0.000160664 0.000392768 0.000070163 21 8 -0.000127803 -0.000161172 0.000168050 22 6 -0.000633031 -0.000250446 -0.001185435 23 8 0.000098128 -0.000023600 -0.000160043 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436996 RMS 0.000699396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002447683 RMS 0.000552766 Search for a saddle point. Step number 28 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 Eigenvalues --- -0.11117 0.00294 0.01026 0.01243 0.01511 Eigenvalues --- 0.01903 0.02181 0.02528 0.02807 0.02870 Eigenvalues --- 0.03232 0.03439 0.03814 0.04116 0.04202 Eigenvalues --- 0.04715 0.05418 0.06205 0.07275 0.07793 Eigenvalues --- 0.08458 0.08828 0.08990 0.09712 0.10393 Eigenvalues --- 0.10724 0.11542 0.11638 0.12604 0.13566 Eigenvalues --- 0.15088 0.17168 0.20013 0.20812 0.21306 Eigenvalues --- 0.23585 0.27972 0.29413 0.31347 0.31815 Eigenvalues --- 0.32628 0.33145 0.33880 0.35236 0.35809 Eigenvalues --- 0.36066 0.37150 0.37315 0.38372 0.39478 Eigenvalues --- 0.41006 0.42689 0.43996 0.49206 0.54924 Eigenvalues --- 0.64067 0.64279 0.72976 0.81498 0.96437 Eigenvalues --- 1.19191 1.20516 2.916421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16602 0.14424 0.00424 -0.10088 0.15658 R6 R7 R8 R9 R10 1 -0.00456 -0.13718 0.03961 0.00940 -0.02236 R11 R12 R13 R14 R15 1 0.00102 -0.00064 0.01610 0.00398 -0.00291 R16 R17 R18 R19 R20 1 0.00143 -0.01787 0.20601 0.03454 -0.01875 R21 R22 R23 R24 R25 1 -0.00535 0.00679 -0.00888 -0.00317 0.00380 R26 A1 A2 A3 A4 1 0.00680 -0.00358 0.01521 0.03986 -0.01681 A5 A6 A7 A8 A9 1 -0.14683 0.06151 -0.06744 0.04150 0.01304 A10 A11 A12 A13 A14 1 -0.04629 -0.03853 -0.01219 -0.02511 0.01586 A15 A16 A17 A18 A19 1 0.02310 -0.01594 0.03357 -0.03099 -0.04792 A20 A21 A22 A23 A24 1 -0.01733 0.03233 0.01112 0.01977 0.00667 A25 A26 A27 A28 A29 1 -0.04412 -0.03997 0.02024 0.00877 -0.02120 A30 A31 A32 A33 A34 1 -0.04685 -0.09004 -0.04468 -0.00710 0.02495 A35 A36 A37 A38 A39 1 -0.07992 0.02019 -0.00946 -0.01075 0.01698 A40 A41 D1 D2 D3 1 -0.00356 -0.01354 0.00036 -0.07905 0.03971 D4 D5 D6 D7 D8 1 -0.03971 0.14866 0.06924 0.21385 0.03632 D9 D10 D11 D12 D13 1 0.17732 -0.00021 0.18959 0.01206 0.08780 D14 D15 D16 D17 D18 1 0.11778 0.13657 -0.22610 0.03500 -0.14950 D19 D20 D21 D22 D23 1 0.11159 0.24113 0.21390 0.19839 -0.01372 D24 D25 D26 D27 D28 1 -0.04095 -0.05646 -0.03266 -0.06576 -0.04897 D29 D30 D31 D32 D33 1 -0.02316 -0.05626 -0.03946 0.00409 -0.02901 D34 D35 D36 D37 D38 1 -0.01221 -0.17893 0.00381 -0.13003 0.05271 D39 D40 D41 D42 D43 1 -0.15485 0.02789 -0.06902 0.20974 -0.20282 D44 D45 D46 D47 D48 1 0.07595 0.02114 0.16087 -0.04158 -0.00914 D49 D50 D51 D52 D53 1 -0.14511 -0.11267 -0.08728 -0.10999 0.20353 D54 D55 D56 D57 D58 1 0.18081 0.06249 0.08047 -0.01327 -0.03882 RFO step: Lambda0=1.353070972D-05 Lambda=-1.52073152D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01520913 RMS(Int)= 0.00011215 Iteration 2 RMS(Cart)= 0.00021995 RMS(Int)= 0.00003649 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63759 -0.00017 0.00000 0.00275 0.00273 2.64033 R2 2.63523 0.00010 0.00000 -0.00157 -0.00157 2.63366 R3 2.07861 -0.00031 0.00000 -0.00004 -0.00004 2.07857 R4 5.13585 -0.00118 0.00000 -0.04656 -0.04656 5.08930 R5 2.63608 0.00143 0.00000 0.00130 0.00131 2.63740 R6 2.07715 0.00029 0.00000 0.00062 0.00062 2.07776 R7 4.94721 -0.00051 0.00000 0.00445 0.00439 4.95161 R8 2.81892 -0.00056 0.00000 -0.00166 -0.00166 2.81726 R9 2.08337 0.00010 0.00000 0.00065 0.00065 2.08402 R10 2.87526 0.00103 0.00000 0.00032 0.00031 2.87556 R11 2.12265 0.00102 0.00000 -0.00003 -0.00001 2.12264 R12 2.12751 -0.00001 0.00000 0.00018 0.00018 2.12769 R13 2.81156 0.00149 0.00000 0.00167 0.00166 2.81321 R14 2.12504 -0.00009 0.00000 -0.00008 -0.00008 2.12496 R15 2.12748 0.00002 0.00000 0.00002 0.00002 2.12751 R16 2.08199 0.00008 0.00000 0.00047 0.00047 2.08247 R17 4.92530 0.00107 0.00000 0.04220 0.04225 4.96755 R18 2.66595 0.00047 0.00000 -0.00164 -0.00161 2.66434 R19 2.06812 -0.00166 0.00000 -0.00070 -0.00068 2.06744 R20 2.81462 -0.00051 0.00000 -0.00509 -0.00509 2.80953 R21 2.06564 0.00006 0.00000 -0.00109 -0.00108 2.06456 R22 2.81144 0.00042 0.00000 0.00241 0.00240 2.81384 R23 2.66059 0.00040 0.00000 -0.00016 -0.00018 2.66041 R24 2.66550 -0.00005 0.00000 0.00237 0.00238 2.66787 R25 2.30664 -0.00021 0.00000 -0.00003 -0.00003 2.30661 R26 2.30664 0.00004 0.00000 -0.00013 -0.00013 2.30651 A1 2.06360 -0.00022 0.00000 -0.00123 -0.00124 2.06236 A2 2.10177 -0.00054 0.00000 -0.00111 -0.00115 2.10061 A3 1.82813 0.00078 0.00000 -0.01026 -0.01028 1.81786 A4 2.10733 0.00070 0.00000 0.00089 0.00089 2.10822 A5 1.10226 -0.00100 0.00000 0.01117 0.01112 1.11339 A6 1.64442 0.00011 0.00000 -0.00886 -0.00885 1.63557 A7 2.06009 0.00046 0.00000 -0.00068 -0.00075 2.05934 A8 2.10236 -0.00030 0.00000 -0.00035 -0.00032 2.10204 A9 2.10653 -0.00015 0.00000 0.00157 0.00160 2.10812 A10 2.08425 0.00021 0.00000 0.00249 0.00248 2.08674 A11 2.10289 -0.00006 0.00000 -0.00166 -0.00166 2.10123 A12 2.01991 -0.00014 0.00000 0.00037 0.00037 2.02028 A13 1.98655 -0.00058 0.00000 -0.00109 -0.00113 1.98543 A14 1.92807 -0.00038 0.00000 -0.00131 -0.00130 1.92677 A15 1.86977 0.00018 0.00000 0.00030 0.00031 1.87008 A16 1.90619 0.00094 0.00000 0.00278 0.00278 1.90897 A17 1.90658 0.00002 0.00000 0.00091 0.00092 1.90750 A18 1.86226 -0.00018 0.00000 -0.00169 -0.00169 1.86057 A19 1.97641 0.00046 0.00000 0.00035 0.00028 1.97669 A20 1.91807 -0.00007 0.00000 -0.00057 -0.00055 1.91753 A21 1.90983 -0.00015 0.00000 -0.00021 -0.00019 1.90964 A22 1.92210 -0.00002 0.00000 0.00097 0.00098 1.92308 A23 1.88071 -0.00022 0.00000 -0.00058 -0.00055 1.88015 A24 1.85219 -0.00004 0.00000 0.00002 0.00001 1.85220 A25 2.08820 -0.00032 0.00000 0.00300 0.00299 2.09119 A26 2.10179 0.00011 0.00000 -0.00139 -0.00139 2.10040 A27 2.02616 0.00017 0.00000 -0.00097 -0.00096 2.02520 A28 2.21220 0.00078 0.00000 -0.01204 -0.01216 2.20004 A29 1.86236 0.00031 0.00000 0.00416 0.00412 1.86648 A30 2.08909 -0.00114 0.00000 0.01358 0.01368 2.10277 A31 2.18891 0.00088 0.00000 0.00489 0.00489 2.19380 A32 1.87105 -0.00048 0.00000 -0.00261 -0.00261 1.86844 A33 2.10471 -0.00035 0.00000 0.00128 0.00124 2.10595 A34 1.88397 -0.00020 0.00000 -0.00031 -0.00033 1.88364 A35 1.32178 -0.00020 0.00000 0.01513 0.01501 1.33680 A36 1.90180 0.00017 0.00000 0.00023 0.00022 1.90202 A37 2.35269 -0.00010 0.00000 -0.00076 -0.00076 2.35194 A38 2.02869 -0.00007 0.00000 0.00053 0.00053 2.02923 A39 1.90470 0.00021 0.00000 -0.00134 -0.00135 1.90335 A40 2.35437 -0.00004 0.00000 0.00176 0.00176 2.35613 A41 2.02410 -0.00017 0.00000 -0.00041 -0.00041 2.02370 D1 0.01284 -0.00021 0.00000 -0.01502 -0.01501 -0.00217 D2 2.97535 -0.00018 0.00000 -0.01147 -0.01148 2.96387 D3 -2.97473 0.00014 0.00000 -0.00454 -0.00453 -2.97927 D4 -0.01223 0.00017 0.00000 -0.00099 -0.00101 -0.01323 D5 -1.15874 0.00058 0.00000 -0.02281 -0.02271 -1.18144 D6 1.80377 0.00060 0.00000 -0.01926 -0.01918 1.78459 D7 0.60080 -0.00009 0.00000 0.00433 0.00432 0.60512 D8 -2.94083 -0.00017 0.00000 0.00596 0.00597 -2.93487 D9 -2.69532 -0.00056 0.00000 -0.00636 -0.00639 -2.70171 D10 0.04623 -0.00064 0.00000 -0.00474 -0.00475 0.04148 D11 2.22361 0.00046 0.00000 -0.00200 -0.00203 2.22158 D12 -1.31802 0.00038 0.00000 -0.00038 -0.00039 -1.31841 D13 0.89393 0.00180 0.00000 0.02178 0.02169 0.91563 D14 -1.10491 0.00245 0.00000 0.01803 0.01804 -1.08687 D15 3.04046 0.00147 0.00000 0.01474 0.01481 3.05527 D16 -0.60613 -0.00010 0.00000 0.00828 0.00829 -0.59783 D17 2.96204 -0.00011 0.00000 0.00500 0.00499 2.96703 D18 2.71500 -0.00011 0.00000 0.00493 0.00496 2.71996 D19 -0.00002 -0.00012 0.00000 0.00165 0.00166 0.00164 D20 0.56512 -0.00026 0.00000 0.00897 0.00896 0.57408 D21 2.71689 0.00026 0.00000 0.01082 0.01079 2.72768 D22 -1.54433 -0.00005 0.00000 0.00829 0.00828 -1.53605 D23 -2.98341 -0.00024 0.00000 0.01158 0.01159 -2.97182 D24 -0.83163 0.00029 0.00000 0.01343 0.01343 -0.81821 D25 1.19032 -0.00003 0.00000 0.01090 0.01092 1.20124 D26 0.01813 0.00014 0.00000 -0.01779 -0.01778 0.00035 D27 2.17575 0.00039 0.00000 -0.01671 -0.01671 2.15904 D28 -2.08016 0.00021 0.00000 -0.01713 -0.01712 -2.09729 D29 -2.14552 0.00032 0.00000 -0.01743 -0.01741 -2.16292 D30 0.01210 0.00057 0.00000 -0.01635 -0.01634 -0.00424 D31 2.03937 0.00040 0.00000 -0.01677 -0.01675 2.02262 D32 2.10687 0.00000 0.00000 -0.01747 -0.01747 2.08940 D33 -2.01870 0.00025 0.00000 -0.01639 -0.01640 -2.03510 D34 0.00857 0.00008 0.00000 -0.01681 -0.01681 -0.00824 D35 -0.58961 -0.00016 0.00000 0.01223 0.01224 -0.57737 D36 2.93523 -0.00007 0.00000 0.01082 0.01081 2.94604 D37 -2.74501 -0.00038 0.00000 0.01199 0.01201 -2.73300 D38 0.77982 -0.00030 0.00000 0.01058 0.01058 0.79040 D39 1.52519 -0.00020 0.00000 0.01178 0.01179 1.53698 D40 -1.23316 -0.00012 0.00000 0.01037 0.01036 -1.22280 D41 0.03961 -0.00014 0.00000 -0.01878 -0.01878 0.02083 D42 -2.59426 -0.00005 0.00000 -0.02579 -0.02575 -2.62001 D43 2.66486 -0.00060 0.00000 -0.00233 -0.00237 2.66249 D44 0.03100 -0.00051 0.00000 -0.00933 -0.00935 0.02165 D45 -1.40783 0.00025 0.00000 -0.00024 -0.00039 -1.40822 D46 2.30938 0.00029 0.00000 -0.01483 -0.01493 2.29445 D47 -0.01084 0.00050 0.00000 0.01206 0.01208 0.00124 D48 3.13591 0.00006 0.00000 0.01028 0.01024 -3.13703 D49 2.65795 0.00072 0.00000 0.01832 0.01845 2.67640 D50 -0.47849 0.00028 0.00000 0.01655 0.01662 -0.46187 D51 -0.04160 0.00036 0.00000 0.00374 0.00373 -0.03787 D52 3.09870 0.00031 0.00000 0.00195 0.00193 3.10064 D53 -2.70486 0.00001 0.00000 -0.00420 -0.00418 -2.70904 D54 0.43544 -0.00004 0.00000 -0.00599 -0.00598 0.42947 D55 0.03459 -0.00003 0.00000 0.00393 0.00393 0.03852 D56 -3.10598 0.00001 0.00000 0.00535 0.00535 -3.10063 D57 -0.01524 -0.00028 0.00000 -0.00979 -0.00979 -0.02502 D58 3.12229 0.00007 0.00000 -0.00838 -0.00834 3.11396 Item Value Threshold Converged? Maximum Force 0.002448 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.051514 0.001800 NO RMS Displacement 0.015131 0.001200 NO Predicted change in Energy=-7.054975D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318173 -0.619475 -0.348477 2 6 0 -1.285467 0.770447 -0.487103 3 6 0 -0.060117 1.416906 -0.318438 4 6 0 0.920064 0.888288 0.672714 5 6 0 0.883805 -0.625495 0.823268 6 6 0 -0.126713 -1.279288 -0.052861 7 1 0 0.048471 2.483265 -0.577839 8 1 0 1.961710 1.211171 0.403612 9 1 0 1.904436 -1.053787 0.624950 10 1 0 -0.065189 -2.377099 -0.126486 11 1 0 -2.157728 1.311611 -0.881074 12 1 0 -2.221972 -1.184153 -0.620752 13 1 0 0.635582 -0.889713 1.889129 14 1 0 0.680900 1.366483 1.663592 15 6 0 0.768970 -0.799986 -1.990068 16 6 0 0.719980 0.600050 -2.149235 17 8 0 2.965019 0.022084 -1.715251 18 1 0 0.094326 -1.524890 -2.455151 19 1 0 -0.012571 1.148530 -2.746008 20 6 0 2.113414 1.104902 -2.005525 21 8 0 2.642557 2.201945 -2.085417 22 6 0 2.186661 -1.155739 -1.718076 23 8 0 2.790869 -2.195694 -1.510295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397201 0.000000 3 C 2.393837 1.395650 0.000000 4 C 2.885460 2.494679 1.490830 0.000000 5 C 2.494339 2.893348 2.523070 1.521683 0.000000 6 C 1.393671 2.394304 2.710062 2.514078 1.488688 7 H 3.398134 2.172871 1.102815 2.206243 3.510736 8 H 3.830735 3.395845 2.156726 1.123253 2.170560 9 H 3.394318 3.839267 3.294507 2.177825 1.124479 10 H 2.169905 3.395021 3.798861 3.503169 2.206975 11 H 2.172005 1.099505 2.174308 3.473652 3.988493 12 H 1.099931 2.171489 3.395662 3.980007 3.470323 13 H 2.982795 3.477505 3.267698 2.172990 1.125828 14 H 3.462477 2.974449 2.116623 1.125926 2.171472 15 C 2.661498 2.990965 2.897644 3.156502 2.821080 16 C 2.980610 2.610275 2.151191 2.843678 3.219405 17 O 4.541519 4.487206 3.612210 3.261062 3.345876 18 H 2.693140 3.323494 3.639170 4.035939 3.490017 19 H 3.252474 2.620279 2.442822 3.553194 4.085386 20 C 4.182711 3.737627 2.769087 2.940063 3.536705 21 O 5.163792 4.475842 3.323093 3.507130 4.421320 22 C 3.800952 4.157061 3.691274 3.390898 2.904655 23 O 4.551759 5.144067 4.753896 4.216205 3.398225 6 7 8 9 10 6 C 0.000000 7 H 3.803038 0.000000 8 H 3.282113 2.498390 0.000000 9 H 2.153101 4.171575 2.276468 0.000000 10 H 1.101995 4.882599 4.155118 2.489023 0.000000 11 H 3.394660 2.516354 4.316280 4.936030 4.307517 12 H 2.172939 4.313549 4.928498 4.312310 2.513788 13 H 2.122307 4.219907 2.894667 1.798628 2.601173 14 H 3.255543 2.582863 1.803371 2.904053 4.216093 15 C 2.187408 3.645990 3.346204 2.862170 2.579932 16 C 2.939998 2.542972 2.903857 3.440089 3.683941 17 O 3.743784 3.982131 2.628714 2.785475 4.178805 18 H 2.424907 4.426252 4.375577 3.603534 2.484831 19 H 3.627722 2.546802 3.717770 4.459649 4.392576 20 C 3.809912 2.863941 2.416247 3.409254 4.516794 21 O 4.890718 3.013506 2.764137 4.300081 5.668945 22 C 2.853052 4.371996 3.186601 2.362163 3.015909 23 O 3.387654 5.502988 3.994656 2.578563 3.178822 11 12 13 14 15 11 H 0.000000 12 H 2.510126 0.000000 13 H 4.508041 3.814684 0.000000 14 H 3.812630 4.488947 2.267894 0.000000 15 C 3.775482 3.311849 3.882527 4.248597 0.000000 16 C 3.224245 3.764934 4.305218 3.889292 1.409906 17 O 5.348015 5.436709 4.387392 4.294320 2.360922 18 H 3.949076 2.974283 4.423706 5.066375 1.094044 19 H 2.847151 3.852217 5.104805 4.469114 2.231359 20 C 4.421512 5.094403 4.618530 3.947524 2.331601 21 O 5.028506 6.105288 5.420638 4.312907 3.539916 22 C 5.065777 4.543234 3.935549 4.479352 1.486737 23 O 6.098009 5.190672 4.231659 5.216765 2.503250 16 17 18 19 20 16 C 0.000000 17 O 2.358513 0.000000 18 H 2.236157 3.343868 0.000000 19 H 1.092519 3.346248 2.691319 0.000000 20 C 1.489021 1.407830 3.345846 2.251672 0.000000 21 O 2.503286 2.234457 4.529843 2.931853 1.220606 22 C 2.328056 1.411777 2.248870 3.347076 2.280020 23 O 3.537373 2.234026 2.934974 4.535426 3.405603 21 22 23 21 O 0.000000 22 C 3.408346 0.000000 23 O 4.437565 1.220551 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357502 0.528030 -0.691522 2 6 0 2.246330 -0.861583 -0.597794 3 6 0 1.252777 -1.384812 0.231013 4 6 0 0.887597 -0.666455 1.485279 5 6 0 1.009025 0.846890 1.382524 6 6 0 1.469552 1.310140 0.044799 7 1 0 1.019859 -2.462562 0.210910 8 1 0 -0.156119 -0.935974 1.801054 9 1 0 0.026284 1.327625 1.642459 10 1 0 1.391673 2.392805 -0.145372 11 1 0 2.809015 -1.512808 -1.282048 12 1 0 3.019022 0.983324 -1.443151 13 1 0 1.749214 1.215650 2.146476 14 1 0 1.575284 -1.040720 2.294429 15 6 0 -0.263563 0.675851 -1.129400 16 6 0 -0.313606 -0.732653 -1.091392 17 8 0 -2.054001 0.067924 0.284357 18 1 0 0.105543 1.284850 -1.959950 19 1 0 0.028021 -1.404237 -1.882509 20 6 0 -1.464476 -1.105448 -0.223231 21 8 0 -1.976918 -2.159076 0.119042 22 6 0 -1.363688 1.172028 -0.261113 23 8 0 -1.778143 2.273667 0.061941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203294 0.8878618 0.6796630 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.4018235502 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.545764 Diff= 0.821D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.378609 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.266900 Diff=-0.888D+00 RMSDP= 0.238D-02. It= 4 PL= 0.377D-02 DiagD=F ESCF= -1.402415 Diff=-0.136D+00 RMSDP= 0.300D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.364355 Diff= 0.381D-01 RMSDP= 0.126D-03. It= 6 PL= 0.643D-03 DiagD=F ESCF= -1.364744 Diff=-0.389D-03 RMSDP= 0.130D-03. It= 7 PL= 0.867D-04 DiagD=F ESCF= -1.364999 Diff=-0.255D-03 RMSDP= 0.221D-04. It= 8 PL= 0.419D-04 DiagD=F ESCF= -1.364892 Diff= 0.107D-03 RMSDP= 0.163D-04. It= 9 PL= 0.296D-04 DiagD=F ESCF= -1.364896 Diff=-0.418D-05 RMSDP= 0.280D-04. It= 10 PL= 0.109D-04 DiagD=F ESCF= -1.364904 Diff=-0.836D-05 RMSDP= 0.542D-05. 4-point extrapolation. It= 11 PL= 0.107D-04 DiagD=F ESCF= -1.364901 Diff= 0.350D-05 RMSDP= 0.410D-05. It= 12 PL= 0.118D-04 DiagD=F ESCF= -1.364901 Diff= 0.437D-07 RMSDP= 0.379D-04. It= 13 PL= 0.189D-04 DiagD=F ESCF= -1.364913 Diff=-0.117D-04 RMSDP= 0.662D-05. It= 14 PL= 0.944D-05 DiagD=F ESCF= -1.364901 Diff= 0.120D-04 RMSDP= 0.501D-05. 3-point extrapolation. It= 15 PL= 0.838D-05 DiagD=F ESCF= -1.364901 Diff=-0.393D-06 RMSDP= 0.161D-04. It= 16 PL= 0.387D-04 DiagD=F ESCF= -1.364901 Diff=-0.111D-06 RMSDP= 0.556D-05. It= 17 PL= 0.874D-05 DiagD=F ESCF= -1.364901 Diff= 0.233D-06 RMSDP= 0.421D-05. It= 18 PL= 0.720D-05 DiagD=F ESCF= -1.364901 Diff=-0.277D-06 RMSDP= 0.147D-04. It= 19 PL= 0.155D-05 DiagD=F ESCF= -1.364903 Diff=-0.186D-05 RMSDP= 0.356D-06. It= 20 PL= 0.102D-05 DiagD=F ESCF= -1.364901 Diff= 0.149D-05 RMSDP= 0.276D-06. It= 21 PL= 0.560D-06 DiagD=F ESCF= -1.364901 Diff=-0.117D-08 RMSDP= 0.362D-06. It= 22 PL= 0.290D-06 DiagD=F ESCF= -1.364901 Diff=-0.153D-08 RMSDP= 0.109D-06. It= 23 PL= 0.216D-06 DiagD=F ESCF= -1.364901 Diff= 0.313D-09 RMSDP= 0.823D-07. Energy= -0.050160187293 NIter= 24. Dipole moment= 2.065210 -0.087937 -0.700671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000348708 0.000457219 -0.000730167 2 6 0.000179965 -0.000899605 0.000416994 3 6 -0.001197455 0.000583578 0.000159779 4 6 -0.000171687 0.000145513 0.000160766 5 6 -0.000051627 0.000070955 -0.000200248 6 6 0.000084816 -0.000014117 -0.000292835 7 1 0.000114675 -0.000157736 -0.000085147 8 1 0.000284257 0.001156807 -0.000018716 9 1 -0.000051672 -0.000199242 0.000944803 10 1 0.000196016 -0.000009863 0.000048488 11 1 -0.000070810 0.000033038 0.000458788 12 1 0.000382428 0.000128065 -0.000227968 13 1 -0.000489944 0.000142297 -0.000101559 14 1 0.000232662 -0.000064982 0.000058393 15 6 -0.001432774 -0.001742518 -0.000106293 16 6 0.000838300 0.000024852 0.000336507 17 8 0.000500760 -0.001213341 -0.000561417 18 1 0.000586241 0.000856836 0.000799688 19 1 0.000074336 0.000431549 0.000132104 20 6 -0.000432370 0.000287159 -0.000220270 21 8 -0.000075565 -0.000136743 0.000254347 22 6 0.000694848 0.000172829 -0.001076553 23 8 0.000153307 -0.000052551 -0.000149483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001742518 RMS 0.000526267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002086414 RMS 0.000551637 Search for a saddle point. Step number 29 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 Eigenvalues --- -0.10876 0.00045 0.00941 0.01367 0.01537 Eigenvalues --- 0.01903 0.02173 0.02533 0.02867 0.02879 Eigenvalues --- 0.03223 0.03453 0.03724 0.04094 0.04203 Eigenvalues --- 0.04730 0.05414 0.06186 0.07277 0.07762 Eigenvalues --- 0.08465 0.08855 0.09023 0.09703 0.10418 Eigenvalues --- 0.10736 0.11462 0.11645 0.12593 0.13578 Eigenvalues --- 0.15088 0.17168 0.20026 0.20796 0.21254 Eigenvalues --- 0.23564 0.27990 0.29430 0.31343 0.31819 Eigenvalues --- 0.32625 0.33151 0.33885 0.35217 0.35806 Eigenvalues --- 0.36064 0.37145 0.37320 0.38413 0.39474 Eigenvalues --- 0.41002 0.42693 0.43980 0.49146 0.54922 Eigenvalues --- 0.63869 0.64385 0.72957 0.81520 0.96595 Eigenvalues --- 1.19192 1.20516 2.911341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16489 0.14411 0.00500 -0.10891 0.15592 R6 R7 R8 R9 R10 1 -0.00484 -0.13664 0.03973 0.00947 -0.02294 R11 R12 R13 R14 R15 1 -0.00010 -0.00056 0.01512 0.00416 -0.00284 R16 R17 R18 R19 R20 1 0.00125 -0.02314 0.20472 0.03774 -0.01990 R21 R22 R23 R24 R25 1 -0.00594 0.00755 -0.00937 -0.00276 0.00392 R26 A1 A2 A3 A4 1 0.00678 -0.00293 0.01579 0.03822 -0.01843 A5 A6 A7 A8 A9 1 -0.14451 0.06124 -0.06753 0.04215 0.01292 A10 A11 A12 A13 A14 1 -0.04673 -0.03859 -0.01149 -0.02432 0.01571 A15 A16 A17 A18 A19 1 0.02348 -0.01664 0.03383 -0.03156 -0.04795 A20 A21 A22 A23 A24 1 -0.01744 0.03211 0.01095 0.01986 0.00718 A25 A26 A27 A28 A29 1 -0.04392 -0.04011 0.02061 0.00654 -0.01938 A30 A31 A32 A33 A34 1 -0.04253 -0.09183 -0.04538 -0.00465 0.02529 A35 A36 A37 A38 A39 1 -0.07701 0.02025 -0.00994 -0.01036 0.01592 A40 A41 D1 D2 D3 1 -0.00263 -0.01337 0.00092 -0.07725 0.04061 D4 D5 D6 D7 D8 1 -0.03756 0.14700 0.06883 0.21414 0.03677 D9 D10 D11 D12 D13 1 0.17764 0.00027 0.18821 0.01084 0.08887 D14 D15 D16 D17 D18 1 0.11578 0.13557 -0.22532 0.03733 -0.14990 D19 D20 D21 D22 D23 1 0.11275 0.24055 0.21288 0.19677 -0.01622 D24 D25 D26 D27 D28 1 -0.04389 -0.06000 -0.03134 -0.06481 -0.04761 D29 D30 D31 D32 D33 1 -0.02161 -0.05508 -0.03788 0.00655 -0.02692 D34 D35 D36 D37 D38 1 -0.00972 -0.17912 0.00356 -0.12983 0.05285 D39 D40 D41 D42 D43 1 -0.15523 0.02744 -0.07873 0.20458 -0.20498 D44 D45 D46 D47 D48 1 0.07833 0.02591 0.15914 -0.04362 -0.00994 D49 D50 D51 D52 D53 1 -0.14499 -0.11131 -0.08911 -0.11021 0.20628 D54 D55 D56 D57 D58 1 0.18518 0.06311 0.07983 -0.01291 -0.03939 RFO step: Lambda0=1.858645210D-09 Lambda=-4.43540831D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04293416 RMS(Int)= 0.00062639 Iteration 2 RMS(Cart)= 0.00097898 RMS(Int)= 0.00010582 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 -0.00070 0.00000 -0.00095 -0.00089 2.63944 R2 2.63366 -0.00003 0.00000 0.00176 0.00175 2.63540 R3 2.07857 -0.00032 0.00000 0.00019 0.00019 2.07876 R4 5.08930 0.00010 0.00000 -0.07987 -0.08000 5.00929 R5 2.63740 -0.00056 0.00000 -0.00229 -0.00220 2.63520 R6 2.07776 -0.00009 0.00000 -0.00144 -0.00144 2.07633 R7 4.95161 -0.00040 0.00000 0.04145 0.04150 4.99311 R8 2.81726 -0.00019 0.00000 0.00256 0.00260 2.81986 R9 2.08402 -0.00012 0.00000 -0.00110 -0.00110 2.08291 R10 2.87556 0.00066 0.00000 -0.00209 -0.00217 2.87339 R11 2.12264 0.00130 0.00000 -0.00193 -0.00190 2.12074 R12 2.12769 -0.00003 0.00000 0.00035 0.00035 2.12804 R13 2.81321 0.00041 0.00000 -0.00156 -0.00167 2.81155 R14 2.12496 -0.00014 0.00000 0.00031 0.00031 2.12527 R15 2.12751 -0.00002 0.00000 0.00012 0.00012 2.12763 R16 2.08247 0.00002 0.00000 -0.00005 -0.00005 2.08242 R17 4.96755 0.00168 0.00000 0.15131 0.15140 5.11895 R18 2.66434 0.00062 0.00000 0.00265 0.00265 2.66699 R19 2.06744 -0.00117 0.00000 -0.00928 -0.00925 2.05819 R20 2.80953 0.00061 0.00000 0.00517 0.00517 2.81469 R21 2.06456 0.00018 0.00000 0.00333 0.00332 2.06788 R22 2.81384 -0.00036 0.00000 -0.00520 -0.00522 2.80862 R23 2.66041 0.00004 0.00000 0.00017 0.00014 2.66056 R24 2.66787 -0.00049 0.00000 -0.00461 -0.00459 2.66329 R25 2.30661 -0.00017 0.00000 0.00001 0.00001 2.30662 R26 2.30651 0.00010 0.00000 0.00011 0.00011 2.30662 A1 2.06236 0.00019 0.00000 0.00387 0.00371 2.06607 A2 2.10061 -0.00068 0.00000 0.00229 0.00232 2.10293 A3 1.81786 0.00044 0.00000 -0.00409 -0.00430 1.81356 A4 2.10822 0.00050 0.00000 -0.00422 -0.00417 2.10404 A5 1.11339 -0.00047 0.00000 0.03202 0.03197 1.14536 A6 1.63557 0.00032 0.00000 -0.01635 -0.01618 1.61939 A7 2.05934 0.00050 0.00000 -0.00008 -0.00020 2.05914 A8 2.10204 -0.00023 0.00000 -0.00126 -0.00120 2.10084 A9 2.10812 -0.00032 0.00000 -0.00001 0.00001 2.10814 A10 2.08674 -0.00011 0.00000 -0.00456 -0.00465 2.08209 A11 2.10123 0.00024 0.00000 0.00455 0.00450 2.10573 A12 2.02028 -0.00005 0.00000 -0.00611 -0.00610 2.01418 A13 1.98543 -0.00006 0.00000 0.00079 0.00052 1.98595 A14 1.92677 -0.00024 0.00000 0.00049 0.00058 1.92735 A15 1.87008 -0.00011 0.00000 -0.00311 -0.00304 1.86705 A16 1.90897 0.00041 0.00000 0.00136 0.00140 1.91037 A17 1.90750 -0.00021 0.00000 -0.00130 -0.00122 1.90628 A18 1.86057 0.00019 0.00000 0.00172 0.00172 1.86229 A19 1.97669 0.00001 0.00000 0.00280 0.00236 1.97905 A20 1.91753 0.00017 0.00000 -0.00111 -0.00100 1.91653 A21 1.90964 -0.00008 0.00000 0.00037 0.00050 1.91013 A22 1.92308 -0.00011 0.00000 -0.00065 -0.00052 1.92256 A23 1.88015 0.00014 0.00000 0.00187 0.00201 1.88216 A24 1.85220 -0.00014 0.00000 -0.00364 -0.00369 1.84850 A25 2.09119 -0.00037 0.00000 0.00905 0.00880 2.09999 A26 2.10040 0.00025 0.00000 -0.00215 -0.00211 2.09830 A27 2.02520 0.00016 0.00000 -0.00199 -0.00188 2.02332 A28 2.20004 0.00209 0.00000 0.01492 0.01484 2.21488 A29 1.86648 -0.00066 0.00000 -0.00486 -0.00491 1.86157 A30 2.10277 -0.00133 0.00000 -0.00208 -0.00203 2.10074 A31 2.19380 0.00043 0.00000 -0.01600 -0.01603 2.17777 A32 1.86844 0.00027 0.00000 0.00356 0.00354 1.87198 A33 2.10595 -0.00057 0.00000 0.00405 0.00398 2.10993 A34 1.88364 0.00000 0.00000 0.00140 0.00139 1.88503 A35 1.33680 0.00019 0.00000 0.01443 0.01373 1.35053 A36 1.90202 0.00005 0.00000 -0.00071 -0.00074 1.90127 A37 2.35194 0.00002 0.00000 0.00264 0.00265 2.35458 A38 2.02923 -0.00007 0.00000 -0.00191 -0.00190 2.02732 A39 1.90335 0.00034 0.00000 0.00102 0.00100 1.90436 A40 2.35613 -0.00006 0.00000 -0.00289 -0.00288 2.35325 A41 2.02370 -0.00027 0.00000 0.00188 0.00188 2.02558 D1 -0.00217 0.00051 0.00000 0.01126 0.01127 0.00910 D2 2.96387 0.00022 0.00000 0.00263 0.00264 2.96650 D3 -2.97927 0.00042 0.00000 -0.00154 -0.00154 -2.98080 D4 -0.01323 0.00012 0.00000 -0.01017 -0.01017 -0.02340 D5 -1.18144 0.00083 0.00000 -0.02335 -0.02323 -1.20468 D6 1.78459 0.00054 0.00000 -0.03198 -0.03186 1.75272 D7 0.60512 -0.00047 0.00000 -0.03166 -0.03173 0.57339 D8 -2.93487 -0.00031 0.00000 -0.01802 -0.01804 -2.95290 D9 -2.70171 -0.00049 0.00000 -0.01816 -0.01828 -2.71999 D10 0.04148 -0.00033 0.00000 -0.00452 -0.00458 0.03690 D11 2.22158 -0.00026 0.00000 -0.02206 -0.02217 2.19941 D12 -1.31841 -0.00010 0.00000 -0.00841 -0.00848 -1.32689 D13 0.91563 0.00203 0.00000 0.03239 0.03229 0.94791 D14 -1.08687 0.00203 0.00000 0.02470 0.02465 -1.06222 D15 3.05527 0.00152 0.00000 0.02827 0.02838 3.08365 D16 -0.59783 -0.00017 0.00000 -0.00944 -0.00939 -0.60722 D17 2.96703 -0.00038 0.00000 0.00848 0.00853 2.97556 D18 2.71996 0.00011 0.00000 -0.00065 -0.00059 2.71937 D19 0.00164 -0.00009 0.00000 0.01727 0.01732 0.01896 D20 0.57408 -0.00057 0.00000 0.02993 0.02990 0.60397 D21 2.72768 -0.00024 0.00000 0.03268 0.03258 2.76026 D22 -1.53605 -0.00020 0.00000 0.03324 0.03321 -1.50284 D23 -2.97182 -0.00030 0.00000 0.01531 0.01538 -2.95644 D24 -0.81821 0.00002 0.00000 0.01807 0.01806 -0.80015 D25 1.20124 0.00007 0.00000 0.01862 0.01869 1.21993 D26 0.00035 0.00058 0.00000 -0.04711 -0.04709 -0.04674 D27 2.15904 0.00057 0.00000 -0.04678 -0.04683 2.11221 D28 -2.09729 0.00046 0.00000 -0.05159 -0.05156 -2.14885 D29 -2.16292 0.00062 0.00000 -0.04937 -0.04931 -2.21223 D30 -0.00424 0.00061 0.00000 -0.04904 -0.04904 -0.05328 D31 2.02262 0.00049 0.00000 -0.05385 -0.05378 1.96885 D32 2.08940 0.00026 0.00000 -0.05148 -0.05147 2.03793 D33 -2.03510 0.00025 0.00000 -0.05114 -0.05120 -2.08630 D34 -0.00824 0.00014 0.00000 -0.05595 -0.05594 -0.06418 D35 -0.57737 -0.00003 0.00000 0.05103 0.05101 -0.52636 D36 2.94604 -0.00021 0.00000 0.03813 0.03806 2.98410 D37 -2.73300 -0.00018 0.00000 0.05094 0.05100 -2.68201 D38 0.79040 -0.00036 0.00000 0.03804 0.03805 0.82845 D39 1.53698 -0.00003 0.00000 0.05456 0.05454 1.59152 D40 -1.22280 -0.00021 0.00000 0.04166 0.04160 -1.18120 D41 0.02083 -0.00001 0.00000 -0.04357 -0.04360 -0.02277 D42 -2.62001 -0.00009 0.00000 -0.02899 -0.02920 -2.64920 D43 2.66249 -0.00037 0.00000 -0.02912 -0.02894 2.63355 D44 0.02165 -0.00045 0.00000 -0.01453 -0.01454 0.00711 D45 -1.40822 0.00051 0.00000 -0.00532 -0.00515 -1.41338 D46 2.29445 0.00055 0.00000 -0.02179 -0.02182 2.27263 D47 0.00124 0.00048 0.00000 0.01152 0.01153 0.01277 D48 -3.13703 -0.00018 0.00000 0.00889 0.00888 -3.12815 D49 2.67640 0.00131 0.00000 0.03093 0.03093 2.70732 D50 -0.46187 0.00065 0.00000 0.02830 0.02828 -0.43360 D51 -0.03787 0.00028 0.00000 0.01308 0.01308 -0.02479 D52 3.10064 0.00037 0.00000 0.01781 0.01782 3.11845 D53 -2.70904 -0.00013 0.00000 0.03369 0.03371 -2.67532 D54 0.42947 -0.00003 0.00000 0.03842 0.03845 0.46792 D55 0.03852 0.00002 0.00000 -0.00583 -0.00579 0.03273 D56 -3.10063 -0.00006 0.00000 -0.00959 -0.00954 -3.11017 D57 -0.02502 -0.00030 0.00000 -0.00326 -0.00331 -0.02834 D58 3.11396 0.00022 0.00000 -0.00120 -0.00123 3.11272 Item Value Threshold Converged? Maximum Force 0.002086 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.146368 0.001800 NO RMS Displacement 0.042967 0.001200 NO Predicted change in Energy=-1.810087D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304569 -0.631235 -0.351974 2 6 0 -1.294436 0.758184 -0.494323 3 6 0 -0.080526 1.424049 -0.328080 4 6 0 0.899913 0.915269 0.675193 5 6 0 0.909632 -0.599262 0.809795 6 6 0 -0.106763 -1.274455 -0.041452 7 1 0 0.013471 2.492671 -0.581312 8 1 0 1.934097 1.275376 0.429781 9 1 0 1.935786 -0.996041 0.576551 10 1 0 -0.036551 -2.372820 -0.096212 11 1 0 -2.172579 1.281769 -0.896772 12 1 0 -2.198614 -1.213268 -0.620284 13 1 0 0.705490 -0.881674 1.880405 14 1 0 0.624221 1.373778 1.666094 15 6 0 0.744653 -0.793368 -2.002974 16 6 0 0.736314 0.611646 -2.135867 17 8 0 2.961409 -0.032772 -1.708245 18 1 0 0.050281 -1.497577 -2.459245 19 1 0 0.024458 1.176734 -2.745269 20 6 0 2.137474 1.078576 -1.969468 21 8 0 2.694357 2.164064 -2.007962 22 6 0 2.156914 -1.189403 -1.743747 23 8 0 2.734403 -2.249875 -1.565424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396729 0.000000 3 C 2.392289 1.394486 0.000000 4 C 2.882098 2.491507 1.492204 0.000000 5 C 2.500683 2.898500 2.523680 1.520532 0.000000 6 C 1.394595 2.397349 2.713811 2.514333 1.487806 7 H 3.398325 2.174082 1.102231 2.202902 3.506898 8 H 3.838654 3.397776 2.157582 1.122248 2.169840 9 H 3.390449 3.828630 3.277302 2.176205 1.124645 10 H 2.169424 3.397640 3.804197 3.504791 2.204907 11 H 2.170214 1.098745 2.172634 3.470677 3.993829 12 H 1.100032 2.172563 3.395162 3.976154 3.476107 13 H 3.014395 3.511150 3.288098 2.172405 1.125893 14 H 3.436991 2.954251 2.115638 1.126109 2.169700 15 C 2.636550 2.973420 2.898815 3.180585 2.824281 16 C 2.981984 2.615357 2.143670 2.832138 3.189555 17 O 4.516215 4.495713 3.644249 3.290794 3.297154 18 H 2.650803 3.279885 3.618685 4.045788 3.497439 19 H 3.280689 2.642238 2.432075 3.540387 4.071385 20 C 4.169820 3.749228 2.780832 2.924458 3.470884 21 O 5.152417 4.492001 3.327101 3.461046 4.331394 22 C 3.772327 4.155235 3.720267 3.443976 2.902509 23 O 4.517272 5.140742 4.790884 4.289972 3.419938 6 7 8 9 10 6 C 0.000000 7 H 3.807511 0.000000 8 H 3.299820 2.488557 0.000000 9 H 2.152080 4.148138 2.276154 0.000000 10 H 1.101968 4.889869 4.179647 2.497647 0.000000 11 H 3.396092 2.518851 4.315619 4.923185 4.308077 12 H 2.171320 4.316112 4.937133 4.309625 2.508731 13 H 2.123103 4.233810 2.875178 1.796313 2.584793 14 H 3.234686 2.583751 1.803864 2.919477 4.192772 15 C 2.191785 3.654285 3.407752 2.848477 2.596283 16 C 2.941892 2.545073 2.908225 3.373515 3.696559 17 O 3.705895 4.042051 2.708834 2.683297 4.130646 18 H 2.433140 4.410223 4.425439 3.608702 2.521411 19 H 3.651872 2.532691 3.706399 4.405521 4.429510 20 C 3.780291 2.904829 2.415883 3.290429 4.488608 21 O 4.851479 3.054580 2.703767 4.152277 5.629917 22 C 2.833598 4.416251 3.293784 2.338819 2.987664 23 O 3.368406 5.555510 4.129011 2.607288 3.138771 11 12 13 14 15 11 H 0.000000 12 H 2.510444 0.000000 13 H 4.547139 3.846716 0.000000 14 H 3.794579 4.459678 2.267069 0.000000 15 C 3.747014 3.278867 3.884580 4.262990 0.000000 16 C 3.232040 3.773739 4.285020 3.879216 1.411309 17 O 5.361374 5.403986 4.322987 4.339009 2.362071 18 H 3.886797 2.918928 4.431839 5.058904 1.089150 19 H 2.873142 3.894832 5.108592 4.456306 2.225081 20 C 4.446180 5.086699 4.551338 3.948973 2.333505 21 O 5.069541 6.105177 5.324614 4.290537 3.542284 22 C 5.056537 4.498151 3.916096 4.532777 1.489471 23 O 6.082604 5.128596 4.226369 5.294001 2.504390 16 17 18 19 20 16 C 0.000000 17 O 2.355670 0.000000 18 H 2.241436 3.344297 0.000000 19 H 1.094274 3.341258 2.689687 0.000000 20 C 1.486257 1.407906 3.351540 2.253074 0.000000 21 O 2.502058 2.233212 4.538988 2.940545 1.220609 22 C 2.327153 1.409350 2.246066 3.339015 2.279266 23 O 3.536392 2.233266 2.927350 4.525206 3.405607 21 22 23 21 O 0.000000 22 C 3.406523 0.000000 23 O 4.436249 1.220612 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.323339 0.640638 -0.658484 2 6 0 2.278857 -0.755259 -0.639941 3 6 0 1.312410 -1.368515 0.156608 4 6 0 0.926525 -0.737391 1.452543 5 6 0 0.946906 0.782745 1.424460 6 6 0 1.409449 1.343391 0.126271 7 1 0 1.133323 -2.453895 0.087396 8 1 0 -0.088673 -1.091741 1.773865 9 1 0 -0.073433 1.182325 1.677582 10 1 0 1.295358 2.432574 0.003804 11 1 0 2.865684 -1.339374 -1.362217 12 1 0 2.962502 1.169132 -1.381142 13 1 0 1.635862 1.163246 2.229566 14 1 0 1.657287 -1.103720 2.227083 15 6 0 -0.271580 0.695315 -1.121951 16 6 0 -0.294956 -0.715667 -1.102554 17 8 0 -2.051567 0.027556 0.279877 18 1 0 0.099119 1.332303 -1.923871 19 1 0 0.047366 -1.356884 -1.920534 20 6 0 -1.429979 -1.125941 -0.235169 21 8 0 -1.910157 -2.194506 0.107593 22 6 0 -1.392071 1.152933 -0.253844 23 8 0 -1.836750 2.241017 0.075136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192438 0.8912047 0.6818210 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.6907339634 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.676258 Diff= 0.834D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.357776 Diff=-0.130D+02 RMSDP= 0.524D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.262657 Diff=-0.905D+00 RMSDP= 0.243D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.402747 Diff=-0.140D+00 RMSDP= 0.301D-03. It= 5 PL= 0.177D-02 DiagD=F ESCF= -1.363454 Diff= 0.393D-01 RMSDP= 0.123D-03. It= 6 PL= 0.788D-03 DiagD=F ESCF= -1.363838 Diff=-0.384D-03 RMSDP= 0.118D-03. It= 7 PL= 0.756D-04 DiagD=F ESCF= -1.364062 Diff=-0.225D-03 RMSDP= 0.140D-04. It= 8 PL= 0.370D-04 DiagD=F ESCF= -1.363962 Diff= 0.101D-03 RMSDP= 0.980D-05. It= 9 PL= 0.255D-04 DiagD=F ESCF= -1.363963 Diff=-0.155D-05 RMSDP= 0.149D-04. It= 10 PL= 0.101D-04 DiagD=F ESCF= -1.363966 Diff=-0.251D-05 RMSDP= 0.355D-05. It= 11 PL= 0.858D-05 DiagD=F ESCF= -1.363965 Diff= 0.859D-06 RMSDP= 0.268D-05. 3-point extrapolation. It= 12 PL= 0.619D-05 DiagD=F ESCF= -1.363965 Diff=-0.113D-06 RMSDP= 0.730D-05. It= 13 PL= 0.249D-04 DiagD=F ESCF= -1.363965 Diff=-0.446D-07 RMSDP= 0.306D-05. It= 14 PL= 0.663D-05 DiagD=F ESCF= -1.363965 Diff= 0.904D-07 RMSDP= 0.232D-05. It= 15 PL= 0.509D-05 DiagD=F ESCF= -1.363965 Diff=-0.844D-07 RMSDP= 0.727D-05. It= 16 PL= 0.667D-06 DiagD=F ESCF= -1.363966 Diff=-0.470D-06 RMSDP= 0.639D-07. It= 17 PL= 0.632D-06 DiagD=F ESCF= -1.363965 Diff= 0.356D-06 RMSDP= 0.441D-07. Energy= -0.050125777823 NIter= 18. Dipole moment= 2.066723 -0.033416 -0.693786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072847 -0.000614889 0.002038806 2 6 -0.000582969 -0.001698634 -0.001182253 3 6 0.001196427 0.000475770 0.001919884 4 6 -0.001073380 0.000609320 0.000186811 5 6 -0.000187294 -0.000333186 0.000571813 6 6 -0.001334592 0.001054034 -0.002194369 7 1 -0.000121206 0.000069466 -0.000763017 8 1 0.000706891 0.001269411 -0.000092674 9 1 0.000075620 -0.000339800 0.001082922 10 1 0.000394145 -0.000054429 -0.000434920 11 1 -0.000624693 0.000363112 0.000434680 12 1 0.000314194 0.000342840 -0.000355016 13 1 -0.000714880 0.000215015 -0.000049977 14 1 0.000419858 0.000081260 0.000095740 15 6 0.004867609 0.000135988 0.002726421 16 6 -0.003973776 -0.001191294 -0.001610011 17 8 0.001900994 -0.000446768 -0.000457063 18 1 -0.001426295 -0.000348229 -0.001083156 19 1 0.000864604 0.000837555 0.000901750 20 6 0.000698461 0.000724035 -0.000200225 21 8 -0.000076025 0.000003275 -0.000039886 22 6 -0.001693226 -0.000924530 -0.001359831 23 8 0.000296686 -0.000229324 -0.000136429 ------------------------------------------------------------------- Cartesian Forces: Max 0.004867609 RMS 0.001190324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001916322 RMS 0.000576997 Search for a saddle point. Step number 30 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 Eigenvalues --- -0.10860 0.00075 0.00976 0.01368 0.01544 Eigenvalues --- 0.01904 0.02205 0.02541 0.02868 0.02900 Eigenvalues --- 0.03217 0.03429 0.03720 0.04094 0.04199 Eigenvalues --- 0.04729 0.05410 0.06216 0.07308 0.07769 Eigenvalues --- 0.08468 0.08867 0.09034 0.09702 0.10347 Eigenvalues --- 0.10800 0.11465 0.11634 0.12601 0.13583 Eigenvalues --- 0.15143 0.17169 0.20052 0.20663 0.21297 Eigenvalues --- 0.23622 0.27968 0.29467 0.31342 0.31823 Eigenvalues --- 0.32625 0.33156 0.33901 0.35164 0.35799 Eigenvalues --- 0.36063 0.37142 0.37330 0.38468 0.39450 Eigenvalues --- 0.40994 0.42706 0.43981 0.49074 0.54934 Eigenvalues --- 0.63680 0.64618 0.72929 0.81606 0.96883 Eigenvalues --- 1.19193 1.20519 2.905811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16443 0.14486 0.00499 -0.10963 0.15514 R6 R7 R8 R9 R10 1 -0.00487 -0.13598 0.03908 0.00943 -0.02293 R11 R12 R13 R14 R15 1 0.00022 -0.00058 0.01560 0.00414 -0.00286 R16 R17 R18 R19 R20 1 0.00124 -0.02232 0.20461 0.03689 -0.01993 R21 R22 R23 R24 R25 1 -0.00620 0.00778 -0.00921 -0.00343 0.00392 R26 A1 A2 A3 A4 1 0.00679 -0.00206 0.01610 0.03837 -0.01908 A5 A6 A7 A8 A9 1 -0.14380 0.06148 -0.06696 0.04161 0.01228 A10 A11 A12 A13 A14 1 -0.04849 -0.04013 -0.01249 -0.02439 0.01574 A15 A16 A17 A18 A19 1 0.02341 -0.01666 0.03413 -0.03163 -0.04703 A20 A21 A22 A23 A24 1 -0.01798 0.03214 0.01059 0.01973 0.00734 A25 A26 A27 A28 A29 1 -0.04093 -0.04046 0.02067 0.00514 -0.01824 A30 A31 A32 A33 A34 1 -0.04023 -0.09395 -0.04599 -0.00705 0.02535 A35 A36 A37 A38 A39 1 -0.07970 0.02097 -0.01018 -0.01076 0.01595 A40 A41 D1 D2 D3 1 -0.00276 -0.01320 0.00150 -0.07654 0.04065 D4 D5 D6 D7 D8 1 -0.03739 0.14674 0.06870 0.21393 0.03645 D9 D10 D11 D12 D13 1 0.17792 0.00044 0.18715 0.00967 0.09099 D14 D15 D16 D17 D18 1 0.11672 0.13608 -0.22471 0.03848 -0.14952 D19 D20 D21 D22 D23 1 0.11368 0.24104 0.21325 0.19701 -0.01501 D24 D25 D26 D27 D28 1 -0.04281 -0.05904 -0.03162 -0.06538 -0.04837 D29 D30 D31 D32 D33 1 -0.02174 -0.05550 -0.03849 0.00630 -0.02747 D34 D35 D36 D37 D38 1 -0.01045 -0.17912 0.00333 -0.12946 0.05299 D39 D40 D41 D42 D43 1 -0.15475 0.02769 -0.07613 0.20407 -0.20237 D44 D45 D46 D47 D48 1 0.07782 0.02554 0.15952 -0.04271 -0.00987 D49 D50 D51 D52 D53 1 -0.14433 -0.11149 -0.08899 -0.11088 0.20829 D54 D55 D56 D57 D58 1 0.18641 0.06286 0.08012 -0.01371 -0.03963 RFO step: Lambda0=8.077939230D-08 Lambda=-3.01063319D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00898223 RMS(Int)= 0.00008681 Iteration 2 RMS(Cart)= 0.00008991 RMS(Int)= 0.00004025 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63944 -0.00057 0.00000 -0.00139 -0.00141 2.63802 R2 2.63540 -0.00171 0.00000 -0.00447 -0.00449 2.63092 R3 2.07876 -0.00035 0.00000 -0.00072 -0.00072 2.07804 R4 5.00929 0.00067 0.00000 0.00340 0.00343 5.01272 R5 2.63520 0.00128 0.00000 0.00368 0.00370 2.63890 R6 2.07633 0.00051 0.00000 0.00187 0.00187 2.07820 R7 4.99311 -0.00038 0.00000 0.01657 0.01651 5.00962 R8 2.81986 -0.00070 0.00000 -0.00285 -0.00285 2.81701 R9 2.08291 0.00023 0.00000 0.00099 0.00099 2.08390 R10 2.87339 0.00080 0.00000 0.00231 0.00230 2.87569 R11 2.12074 0.00178 0.00000 0.00002 0.00002 2.12076 R12 2.12804 0.00001 0.00000 0.00010 0.00010 2.12814 R13 2.81155 0.00080 0.00000 0.00211 0.00210 2.81364 R14 2.12527 -0.00004 0.00000 0.00003 0.00003 2.12530 R15 2.12763 0.00003 0.00000 -0.00035 -0.00035 2.12728 R16 2.08242 0.00010 0.00000 0.00088 0.00088 2.08330 R17 5.11895 0.00192 0.00000 0.06170 0.06172 5.18067 R18 2.66699 0.00010 0.00000 -0.00271 -0.00269 2.66430 R19 2.05819 0.00185 0.00000 0.01306 0.01307 2.07127 R20 2.81469 -0.00081 0.00000 -0.00960 -0.00959 2.80511 R21 2.06788 -0.00054 0.00000 -0.00461 -0.00460 2.06328 R22 2.80862 0.00121 0.00000 0.00915 0.00914 2.81776 R23 2.66056 0.00073 0.00000 -0.00086 -0.00088 2.65968 R24 2.66329 0.00111 0.00000 0.00626 0.00627 2.66955 R25 2.30662 -0.00003 0.00000 0.00014 0.00014 2.30676 R26 2.30662 0.00032 0.00000 -0.00020 -0.00020 2.30642 A1 2.06607 0.00019 0.00000 -0.00224 -0.00237 2.06370 A2 2.10293 -0.00049 0.00000 -0.00469 -0.00483 2.09811 A3 1.81356 -0.00008 0.00000 -0.01135 -0.01134 1.80222 A4 2.10404 0.00024 0.00000 0.00292 0.00279 2.10683 A5 1.14536 -0.00045 0.00000 -0.00668 -0.00670 1.13865 A6 1.61939 0.00030 0.00000 -0.00585 -0.00587 1.61353 A7 2.05914 -0.00001 0.00000 0.00063 0.00057 2.05971 A8 2.10084 -0.00002 0.00000 0.00247 0.00243 2.10326 A9 2.10814 0.00000 0.00000 0.00005 -0.00001 2.10813 A10 2.08209 0.00006 0.00000 0.00210 0.00203 2.08412 A11 2.10573 -0.00026 0.00000 -0.00325 -0.00338 2.10236 A12 2.01418 0.00035 0.00000 0.00998 0.00993 2.02411 A13 1.98595 -0.00046 0.00000 -0.00351 -0.00353 1.98242 A14 1.92735 -0.00008 0.00000 -0.00092 -0.00090 1.92645 A15 1.86705 0.00008 0.00000 -0.00016 -0.00017 1.86688 A16 1.91037 0.00028 0.00000 0.00409 0.00408 1.91444 A17 1.90628 0.00006 0.00000 -0.00003 -0.00001 1.90627 A18 1.86229 0.00015 0.00000 0.00067 0.00067 1.86295 A19 1.97905 0.00001 0.00000 0.00020 0.00016 1.97921 A20 1.91653 -0.00005 0.00000 -0.00002 -0.00001 1.91652 A21 1.91013 0.00016 0.00000 -0.00015 -0.00013 1.91000 A22 1.92256 -0.00004 0.00000 -0.00072 -0.00072 1.92184 A23 1.88216 0.00003 0.00000 0.00066 0.00068 1.88285 A24 1.84850 -0.00012 0.00000 0.00003 0.00003 1.84853 A25 2.09999 0.00002 0.00000 -0.00079 -0.00082 2.09917 A26 2.09830 -0.00006 0.00000 0.00034 0.00034 2.09864 A27 2.02332 0.00000 0.00000 -0.00168 -0.00167 2.02165 A28 2.21488 -0.00082 0.00000 -0.02241 -0.02243 2.19246 A29 1.86157 0.00104 0.00000 0.01051 0.01048 1.87205 A30 2.10074 -0.00031 0.00000 0.00961 0.00965 2.11039 A31 2.17777 0.00162 0.00000 0.01963 0.01963 2.19740 A32 1.87198 -0.00077 0.00000 -0.00858 -0.00861 1.86337 A33 2.10993 -0.00072 0.00000 -0.01018 -0.01017 2.09976 A34 1.88503 -0.00035 0.00000 -0.00132 -0.00136 1.88367 A35 1.35053 0.00088 0.00000 0.00984 0.00988 1.36041 A36 1.90127 0.00020 0.00000 0.00269 0.00265 1.90392 A37 2.35458 -0.00019 0.00000 -0.00431 -0.00429 2.35029 A38 2.02732 -0.00001 0.00000 0.00163 0.00165 2.02897 A39 1.90436 -0.00013 0.00000 -0.00294 -0.00295 1.90141 A40 2.35325 0.00022 0.00000 0.00482 0.00482 2.35807 A41 2.02558 -0.00009 0.00000 -0.00189 -0.00188 2.02369 D1 0.00910 -0.00001 0.00000 -0.02708 -0.02704 -0.01794 D2 2.96650 -0.00014 0.00000 -0.00799 -0.00793 2.95857 D3 -2.98080 0.00040 0.00000 0.00247 0.00240 -2.97840 D4 -0.02340 0.00027 0.00000 0.02155 0.02151 -0.00190 D5 -1.20468 0.00053 0.00000 -0.01385 -0.01380 -1.21847 D6 1.75272 0.00040 0.00000 0.00524 0.00531 1.75803 D7 0.57339 0.00030 0.00000 0.02008 0.02006 0.59345 D8 -2.95290 0.00018 0.00000 0.01333 0.01333 -2.93958 D9 -2.71999 -0.00017 0.00000 -0.01018 -0.01022 -2.73021 D10 0.03690 -0.00030 0.00000 -0.01692 -0.01696 0.01994 D11 2.19941 -0.00011 0.00000 0.00382 0.00384 2.20325 D12 -1.32689 -0.00023 0.00000 -0.00293 -0.00290 -1.32979 D13 0.94791 0.00087 0.00000 0.01437 0.01436 0.96227 D14 -1.06222 0.00066 0.00000 0.01288 0.01287 -1.04934 D15 3.08365 0.00044 0.00000 0.00510 0.00512 3.08877 D16 -0.60722 -0.00023 0.00000 0.01276 0.01275 -0.59447 D17 2.97556 -0.00070 0.00000 -0.01244 -0.01238 2.96318 D18 2.71937 -0.00010 0.00000 -0.00668 -0.00668 2.71269 D19 0.01896 -0.00057 0.00000 -0.03188 -0.03181 -0.01284 D20 0.60397 -0.00042 0.00000 0.00671 0.00670 0.61067 D21 2.76026 -0.00046 0.00000 0.00880 0.00876 2.76903 D22 -1.50284 -0.00027 0.00000 0.00903 0.00900 -1.49384 D23 -2.95644 -0.00012 0.00000 0.02750 0.02757 -2.92888 D24 -0.80015 -0.00015 0.00000 0.02959 0.02963 -0.77052 D25 1.21993 0.00003 0.00000 0.02981 0.02987 1.24980 D26 -0.04674 0.00051 0.00000 -0.01283 -0.01281 -0.05955 D27 2.11221 0.00042 0.00000 -0.01364 -0.01365 2.09857 D28 -2.14885 0.00034 0.00000 -0.01370 -0.01370 -2.16254 D29 -2.21223 0.00073 0.00000 -0.01223 -0.01220 -2.22443 D30 -0.05328 0.00065 0.00000 -0.01305 -0.01304 -0.06632 D31 1.96885 0.00056 0.00000 -0.01310 -0.01309 1.95576 D32 2.03793 0.00035 0.00000 -0.01533 -0.01532 2.02262 D33 -2.08630 0.00027 0.00000 -0.01615 -0.01615 -2.10245 D34 -0.06418 0.00018 0.00000 -0.01620 -0.01620 -0.08038 D35 -0.52636 -0.00072 0.00000 0.00016 0.00015 -0.52621 D36 2.98410 -0.00059 0.00000 0.00620 0.00619 2.99029 D37 -2.68201 -0.00063 0.00000 0.00059 0.00060 -2.68141 D38 0.82845 -0.00050 0.00000 0.00663 0.00664 0.83509 D39 1.59152 -0.00048 0.00000 0.00056 0.00057 1.59209 D40 -1.18120 -0.00035 0.00000 0.00661 0.00660 -1.17460 D41 -0.02277 -0.00027 0.00000 -0.01709 -0.01714 -0.03991 D42 -2.64920 -0.00020 0.00000 -0.01412 -0.01410 -2.66330 D43 2.63355 -0.00045 0.00000 -0.01728 -0.01736 2.61619 D44 0.00711 -0.00037 0.00000 -0.01431 -0.01432 -0.00720 D45 -1.41338 0.00106 0.00000 0.00412 0.00397 -1.40941 D46 2.27263 0.00096 0.00000 0.00584 0.00575 2.27837 D47 0.01277 0.00049 0.00000 0.00771 0.00777 0.02053 D48 -3.12815 0.00026 0.00000 0.01141 0.01144 -3.11671 D49 2.70732 0.00012 0.00000 -0.00323 -0.00321 2.70411 D50 -0.43360 -0.00011 0.00000 0.00047 0.00047 -0.43313 D51 -0.02479 0.00014 0.00000 0.01640 0.01636 -0.00843 D52 3.11845 0.00036 0.00000 0.01292 0.01290 3.13135 D53 -2.67532 -0.00062 0.00000 0.00866 0.00863 -2.66669 D54 0.46792 -0.00040 0.00000 0.00518 0.00517 0.47309 D55 0.03273 0.00017 0.00000 -0.01144 -0.01146 0.02127 D56 -3.11017 -0.00001 0.00000 -0.00870 -0.00872 -3.11889 D57 -0.02834 -0.00040 0.00000 0.00257 0.00258 -0.02576 D58 3.11272 -0.00022 0.00000 -0.00034 -0.00030 3.11242 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.032984 0.001800 NO RMS Displacement 0.008995 0.001200 NO Predicted change in Energy=-1.531487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309349 -0.629898 -0.339610 2 6 0 -1.295751 0.757222 -0.496065 3 6 0 -0.081461 1.424856 -0.323368 4 6 0 0.895513 0.918915 0.682477 5 6 0 0.910822 -0.597645 0.807109 6 6 0 -0.109879 -1.271110 -0.042295 7 1 0 0.015862 2.488224 -0.598767 8 1 0 1.927971 1.289233 0.445066 9 1 0 1.936392 -0.989734 0.563519 10 1 0 -0.038739 -2.369799 -0.098706 11 1 0 -2.174887 1.282493 -0.896850 12 1 0 -2.202566 -1.209109 -0.615133 13 1 0 0.715703 -0.887519 1.877215 14 1 0 0.609334 1.369536 1.674085 15 6 0 0.753218 -0.796105 -1.995371 16 6 0 0.735170 0.606341 -2.138911 17 8 0 2.968158 -0.036262 -1.717540 18 1 0 0.042041 -1.493757 -2.452398 19 1 0 0.034332 1.178408 -2.750205 20 6 0 2.140649 1.074224 -1.968415 21 8 0 2.692673 2.162462 -2.001260 22 6 0 2.161298 -1.195438 -1.747824 23 8 0 2.742332 -2.255175 -1.577543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395982 0.000000 3 C 2.393739 1.396444 0.000000 4 C 2.881823 2.493340 1.490698 0.000000 5 C 2.499033 2.898774 2.520539 1.521750 0.000000 6 C 1.392221 2.392975 2.710727 2.516409 1.488916 7 H 3.397945 2.174222 1.102754 2.208642 3.507139 8 H 3.844350 3.400168 2.155621 1.122260 2.173932 9 H 3.388209 3.823783 3.269334 2.177274 1.124662 10 H 2.167889 3.393558 3.801540 3.506953 2.205152 11 H 2.171845 1.099736 2.175219 3.471861 3.994996 12 H 1.099652 2.168628 3.394404 3.976226 3.477045 13 H 3.013556 3.519031 3.290155 2.173232 1.125711 14 H 3.425499 2.951919 2.114256 1.126163 2.170793 15 C 2.650161 2.976409 2.902576 3.183145 2.813916 16 C 2.990958 2.616553 2.152452 2.843175 3.187393 17 O 4.533008 4.505833 3.657699 3.311843 3.304790 18 H 2.652618 3.268614 3.614737 4.046831 3.490299 19 H 3.299458 2.650974 2.442065 3.548560 4.071497 20 C 4.178459 3.751952 2.786915 2.932867 3.465711 21 O 5.155050 4.488634 3.324937 3.461016 4.322051 22 C 3.787914 4.163048 3.731619 3.461078 2.906670 23 O 4.537634 5.152692 4.805142 4.311992 3.433424 6 7 8 9 10 6 C 0.000000 7 H 3.802375 0.000000 8 H 3.308430 2.486629 0.000000 9 H 2.152535 4.139509 2.282059 0.000000 10 H 1.102435 4.883997 4.189529 2.498853 0.000000 11 H 3.393437 2.518337 4.316738 4.919178 4.305741 12 H 2.170559 4.311839 4.942375 4.309097 2.509192 13 H 2.124440 4.244515 2.873830 1.796198 2.582750 14 H 3.230516 2.601831 1.804367 2.925849 4.188724 15 C 2.187481 3.644312 3.418247 2.825829 2.588639 16 C 2.938491 2.535929 2.926783 3.360583 3.690363 17 O 3.715589 4.042367 2.741495 2.678970 4.136115 18 H 2.425129 4.392358 4.438138 3.596993 2.512736 19 H 3.654273 2.518858 3.715899 4.393113 4.430075 20 C 3.778280 2.896559 2.432355 3.272970 4.484065 21 O 4.845746 3.039478 2.707731 4.133569 5.623319 22 C 2.841267 4.415041 3.322168 2.331352 2.989796 23 O 3.385333 5.558010 4.161365 2.614388 3.151897 11 12 13 14 15 11 H 0.000000 12 H 2.507631 0.000000 13 H 4.556304 3.851170 0.000000 14 H 3.790669 4.449349 2.268672 0.000000 15 C 3.755145 3.288204 3.873846 4.263286 0.000000 16 C 3.235480 3.774659 4.285005 3.890661 1.409887 17 O 5.372482 5.415464 4.326714 4.363879 2.358073 18 H 3.878411 2.914589 4.423448 5.054516 1.096068 19 H 2.885552 3.906723 5.113252 4.465590 2.232773 20 C 4.451458 5.090038 4.546183 3.962315 2.328909 21 O 5.068255 6.103458 5.315390 4.298511 3.537604 22 C 5.066241 4.508490 3.914775 4.549411 1.484398 23 O 6.095694 5.145143 4.232382 5.316135 2.502007 16 17 18 19 20 16 C 0.000000 17 O 2.361509 0.000000 18 H 2.233632 3.350592 0.000000 19 H 1.091840 3.339035 2.688720 0.000000 20 C 1.491092 1.407440 3.351555 2.249138 0.000000 21 O 2.504452 2.234005 4.538426 2.931903 1.220685 22 C 2.330922 1.412667 2.253146 3.341242 2.280449 23 O 3.540071 2.234764 2.938826 4.527460 3.405833 21 22 23 21 O 0.000000 22 C 3.409118 0.000000 23 O 4.438189 1.220507 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.328081 0.660805 -0.651560 2 6 0 2.285286 -0.734518 -0.648738 3 6 0 1.328045 -1.359717 0.153056 4 6 0 0.943315 -0.739060 1.452651 5 6 0 0.941264 0.782415 1.423798 6 6 0 1.401835 1.349876 0.126597 7 1 0 1.144068 -2.443203 0.062078 8 1 0 -0.062701 -1.112364 1.781351 9 1 0 -0.086303 1.166906 1.671062 10 1 0 1.276900 2.438679 0.007170 11 1 0 2.877547 -1.312702 -1.372858 12 1 0 2.957593 1.193643 -1.378906 13 1 0 1.619910 1.173298 2.232424 14 1 0 1.687554 -1.094329 2.219550 15 6 0 -0.282027 0.699402 -1.108945 16 6 0 -0.290399 -0.710460 -1.108750 17 8 0 -2.060837 0.010953 0.277554 18 1 0 0.096675 1.335389 -1.917321 19 1 0 0.045632 -1.352836 -1.925177 20 6 0 -1.422398 -1.133688 -0.235360 21 8 0 -1.886090 -2.209678 0.107144 22 6 0 -1.407021 1.146663 -0.250003 23 8 0 -1.867168 2.228377 0.078322 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198141 0.8878112 0.6795937 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.3827650238 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.552192 Diff= 0.822D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.378495 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.157D-01 DiagD=F ESCF= -1.267025 Diff=-0.889D+00 RMSDP= 0.238D-02. It= 4 PL= 0.343D-02 DiagD=F ESCF= -1.402554 Diff=-0.136D+00 RMSDP= 0.298D-03. It= 5 PL= 0.164D-02 DiagD=F ESCF= -1.364445 Diff= 0.381D-01 RMSDP= 0.124D-03. It= 6 PL= 0.707D-03 DiagD=F ESCF= -1.364822 Diff=-0.377D-03 RMSDP= 0.123D-03. It= 7 PL= 0.916D-04 DiagD=F ESCF= -1.365057 Diff=-0.235D-03 RMSDP= 0.197D-04. It= 8 PL= 0.297D-04 DiagD=F ESCF= -1.364958 Diff= 0.988D-04 RMSDP= 0.145D-04. It= 9 PL= 0.226D-04 DiagD=F ESCF= -1.364961 Diff=-0.332D-05 RMSDP= 0.254D-04. It= 10 PL= 0.952D-05 DiagD=F ESCF= -1.364968 Diff=-0.689D-05 RMSDP= 0.470D-05. 4-point extrapolation. It= 11 PL= 0.855D-05 DiagD=F ESCF= -1.364965 Diff= 0.300D-05 RMSDP= 0.356D-05. It= 12 PL= 0.967D-05 DiagD=F ESCF= -1.364965 Diff= 0.335D-07 RMSDP= 0.295D-04. It= 13 PL= 0.130D-04 DiagD=F ESCF= -1.364972 Diff=-0.734D-05 RMSDP= 0.496D-05. It= 14 PL= 0.792D-05 DiagD=F ESCF= -1.364965 Diff= 0.735D-05 RMSDP= 0.376D-05. 3-point extrapolation. It= 15 PL= 0.568D-05 DiagD=F ESCF= -1.364965 Diff=-0.222D-06 RMSDP= 0.118D-04. It= 16 PL= 0.257D-04 DiagD=F ESCF= -1.364965 Diff=-0.656D-07 RMSDP= 0.418D-05. It= 17 PL= 0.643D-05 DiagD=F ESCF= -1.364965 Diff= 0.137D-06 RMSDP= 0.318D-05. It= 18 PL= 0.494D-05 DiagD=F ESCF= -1.364965 Diff=-0.158D-06 RMSDP= 0.106D-04. It= 19 PL= 0.633D-06 DiagD=F ESCF= -1.364966 Diff=-0.989D-06 RMSDP= 0.156D-06. It= 20 PL= 0.511D-06 DiagD=F ESCF= -1.364966 Diff= 0.775D-06 RMSDP= 0.130D-06. It= 21 PL= 0.206D-06 DiagD=F ESCF= -1.364966 Diff=-0.251D-09 RMSDP= 0.125D-06. It= 22 PL= 0.160D-06 DiagD=F ESCF= -1.364966 Diff=-0.198D-09 RMSDP= 0.568D-07. Energy= -0.050162543126 NIter= 23. Dipole moment= 2.064326 -0.019761 -0.702731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759246 -0.000257305 -0.001529887 2 6 0.000869979 0.001893185 0.001132743 3 6 -0.001803886 -0.000049692 -0.001059027 4 6 -0.001338006 -0.000065175 0.000007724 5 6 0.000032959 0.000045091 0.000351907 6 6 0.001139565 -0.000734991 0.000674616 7 1 -0.000045059 -0.000152233 0.000442013 8 1 0.000727709 0.000842231 -0.000116706 9 1 0.000021723 -0.000237145 0.001227634 10 1 0.000367607 0.000130529 -0.000311167 11 1 0.000176522 -0.000105500 0.000248404 12 1 -0.000110619 -0.000149716 0.000303081 13 1 -0.000768776 0.000295263 -0.000045105 14 1 0.000519343 0.000039574 0.000110659 15 6 -0.004468435 -0.002342774 -0.002078928 16 6 0.003296494 -0.000534270 0.001189601 17 8 0.000106739 -0.001387921 -0.000257532 18 1 0.002206806 0.001173437 0.000845487 19 1 -0.000834391 0.000547781 0.000580702 20 6 -0.000920215 0.000513866 -0.000746541 21 8 -0.000005307 -0.000181065 0.000037372 22 6 0.001556399 0.000648403 -0.000928015 23 8 0.000032093 0.000068427 -0.000079034 ------------------------------------------------------------------- Cartesian Forces: Max 0.004468435 RMS 0.001075037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002643837 RMS 0.000647065 Search for a saddle point. Step number 31 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 Eigenvalues --- -0.10869 -0.00584 0.00974 0.01383 0.01583 Eigenvalues --- 0.01901 0.02264 0.02552 0.02869 0.02990 Eigenvalues --- 0.03244 0.03519 0.03713 0.04089 0.04236 Eigenvalues --- 0.04751 0.05406 0.06382 0.07376 0.08013 Eigenvalues --- 0.08526 0.08898 0.09149 0.09705 0.10577 Eigenvalues --- 0.10784 0.11395 0.11656 0.12617 0.13582 Eigenvalues --- 0.15117 0.17167 0.20078 0.20693 0.21349 Eigenvalues --- 0.23706 0.28202 0.29468 0.31409 0.31972 Eigenvalues --- 0.32636 0.33395 0.33909 0.35181 0.35796 Eigenvalues --- 0.36061 0.37147 0.37337 0.38504 0.39451 Eigenvalues --- 0.40979 0.42719 0.44009 0.49036 0.55023 Eigenvalues --- 0.63740 0.64645 0.72902 0.81749 0.97014 Eigenvalues --- 1.19194 1.20520 2.907241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16449 0.14503 0.00495 -0.10783 0.15493 R6 R7 R8 R9 R10 1 -0.00488 -0.14014 0.03908 0.00947 -0.02307 R11 R12 R13 R14 R15 1 0.00018 -0.00063 0.01575 0.00417 -0.00280 R16 R17 R18 R19 R20 1 0.00118 -0.04345 0.20452 0.03667 -0.01967 R21 R22 R23 R24 R25 1 -0.00611 0.00765 -0.00877 -0.00397 0.00388 R26 A1 A2 A3 A4 1 0.00686 -0.00277 0.01704 0.04046 -0.01951 A5 A6 A7 A8 A9 1 -0.14408 0.06449 -0.06703 0.04189 0.01290 A10 A11 A12 A13 A14 1 -0.04731 -0.03763 -0.01198 -0.02536 0.01634 A15 A16 A17 A18 A19 1 0.02404 -0.01671 0.03459 -0.03213 -0.04692 A20 A21 A22 A23 A24 1 -0.01767 0.03191 0.01055 0.01948 0.00738 A25 A26 A27 A28 A29 1 -0.04111 -0.04066 0.02031 0.00713 -0.01814 A30 A31 A32 A33 A34 1 -0.04259 -0.09683 -0.04510 -0.00453 0.02561 A35 A36 A37 A38 A39 1 -0.08116 0.02139 -0.01010 -0.01131 0.01584 A40 A41 D1 D2 D3 1 -0.00307 -0.01288 0.00663 -0.07534 0.04102 D4 D5 D6 D7 D8 1 -0.04094 0.15081 0.06884 0.21141 0.03501 D9 D10 D11 D12 D13 1 0.18078 0.00439 0.18703 0.01064 0.08652 D14 D15 D16 D17 D18 1 0.11190 0.13190 -0.22685 0.04038 -0.14748 D19 D20 D21 D22 D23 1 0.11975 0.23833 0.21024 0.19405 -0.02277 D24 D25 D26 D27 D28 1 -0.05086 -0.06704 -0.02651 -0.05997 -0.04286 D29 D30 D31 D32 D33 1 -0.01666 -0.05012 -0.03301 0.01168 -0.02177 D34 D35 D36 D37 D38 1 -0.00466 -0.18059 0.00079 -0.13146 0.04992 D39 D40 D41 D42 D43 1 -0.15664 0.02474 -0.07483 0.20692 -0.19981 D44 D45 D46 D47 D48 1 0.08195 0.02784 0.15975 -0.04556 -0.01214 D49 D50 D51 D52 D53 1 -0.14723 -0.11382 -0.09298 -0.11321 0.20178 D54 D55 D56 D57 D58 1 0.18156 0.06486 0.08091 -0.01389 -0.04011 RFO step: Lambda0=2.374554934D-06 Lambda=-5.85572945D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.04163556 RMS(Int)= 0.00056181 Iteration 2 RMS(Cart)= 0.00088307 RMS(Int)= 0.00009212 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00009212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63802 0.00103 0.00000 0.00495 0.00499 2.64301 R2 2.63092 0.00115 0.00000 0.00361 0.00364 2.63456 R3 2.07804 0.00009 0.00000 0.00091 0.00091 2.07895 R4 5.01272 0.00103 0.00000 -0.04472 -0.04482 4.96790 R5 2.63890 -0.00155 0.00000 -0.00273 -0.00269 2.63621 R6 2.07820 -0.00028 0.00000 -0.00138 -0.00138 2.07682 R7 5.00962 -0.00088 0.00000 0.04032 0.04033 5.04995 R8 2.81701 0.00003 0.00000 -0.00066 -0.00068 2.81633 R9 2.08390 -0.00026 0.00000 -0.00117 -0.00117 2.08274 R10 2.87569 0.00026 0.00000 -0.00153 -0.00160 2.87409 R11 2.12076 0.00165 0.00000 -0.00168 -0.00165 2.11912 R12 2.12814 -0.00002 0.00000 0.00067 0.00067 2.12881 R13 2.81364 0.00009 0.00000 0.00007 0.00002 2.81366 R14 2.12530 -0.00016 0.00000 -0.00025 -0.00025 2.12505 R15 2.12728 0.00001 0.00000 0.00007 0.00007 2.12735 R16 2.08330 -0.00009 0.00000 -0.00039 -0.00039 2.08291 R17 5.18067 0.00191 0.00000 0.19201 0.19211 5.37278 R18 2.66430 0.00051 0.00000 0.00008 0.00008 2.66438 R19 2.07127 -0.00264 0.00000 -0.01208 -0.01204 2.05923 R20 2.80511 0.00117 0.00000 0.00579 0.00579 2.81090 R21 2.06328 0.00071 0.00000 0.00443 0.00443 2.06771 R22 2.81776 -0.00107 0.00000 -0.00527 -0.00531 2.81245 R23 2.65968 -0.00022 0.00000 0.00135 0.00132 2.66099 R24 2.66955 -0.00063 0.00000 -0.00412 -0.00407 2.66548 R25 2.30676 -0.00016 0.00000 -0.00006 -0.00006 2.30670 R26 2.30642 -0.00006 0.00000 -0.00016 -0.00016 2.30627 A1 2.06370 0.00020 0.00000 0.00298 0.00296 2.06666 A2 2.09811 -0.00035 0.00000 0.00118 0.00116 2.09926 A3 1.80222 -0.00008 0.00000 -0.00929 -0.00944 1.79278 A4 2.10683 0.00026 0.00000 -0.00456 -0.00453 2.10230 A5 1.13865 0.00056 0.00000 0.02334 0.02330 1.16195 A6 1.61353 0.00023 0.00000 -0.01621 -0.01607 1.59745 A7 2.05971 0.00010 0.00000 -0.00301 -0.00314 2.05657 A8 2.10326 -0.00006 0.00000 -0.00036 -0.00028 2.10298 A9 2.10813 -0.00012 0.00000 0.00373 0.00378 2.11191 A10 2.08412 -0.00028 0.00000 -0.00652 -0.00659 2.07753 A11 2.10236 0.00040 0.00000 0.00731 0.00734 2.10969 A12 2.02411 -0.00018 0.00000 0.00102 0.00107 2.02518 A13 1.98242 0.00081 0.00000 0.00238 0.00212 1.98454 A14 1.92645 -0.00005 0.00000 0.00024 0.00031 1.92676 A15 1.86688 -0.00047 0.00000 -0.00374 -0.00365 1.86323 A16 1.91444 -0.00044 0.00000 0.00045 0.00048 1.91493 A17 1.90627 -0.00026 0.00000 -0.00142 -0.00135 1.90492 A18 1.86295 0.00040 0.00000 0.00197 0.00197 1.86492 A19 1.97921 -0.00031 0.00000 -0.00092 -0.00121 1.97800 A20 1.91652 0.00016 0.00000 0.00072 0.00076 1.91728 A21 1.91000 0.00001 0.00000 -0.00208 -0.00197 1.90803 A22 1.92184 -0.00007 0.00000 0.00042 0.00051 1.92235 A23 1.88285 0.00038 0.00000 0.00244 0.00252 1.88537 A24 1.84853 -0.00016 0.00000 -0.00055 -0.00059 1.84794 A25 2.09917 -0.00057 0.00000 0.00134 0.00125 2.10042 A26 2.09864 0.00031 0.00000 -0.00125 -0.00124 2.09740 A27 2.02165 0.00028 0.00000 0.00040 0.00048 2.02213 A28 2.19246 0.00228 0.00000 0.00657 0.00651 2.19896 A29 1.87205 -0.00150 0.00000 -0.00519 -0.00526 1.86680 A30 2.11039 -0.00064 0.00000 0.00060 0.00075 2.11114 A31 2.19740 -0.00021 0.00000 -0.00925 -0.00923 2.18817 A32 1.86337 0.00112 0.00000 0.00435 0.00431 1.86769 A33 2.09976 -0.00073 0.00000 0.00222 0.00225 2.10201 A34 1.88367 0.00014 0.00000 0.00030 0.00028 1.88395 A35 1.36041 0.00009 0.00000 0.00652 0.00586 1.36627 A36 1.90392 -0.00025 0.00000 -0.00086 -0.00093 1.90299 A37 2.35029 0.00022 0.00000 0.00255 0.00258 2.35287 A38 2.02897 0.00003 0.00000 -0.00168 -0.00165 2.02732 A39 1.90141 0.00048 0.00000 0.00149 0.00145 1.90286 A40 2.35807 -0.00018 0.00000 -0.00319 -0.00317 2.35490 A41 2.02369 -0.00030 0.00000 0.00169 0.00171 2.02540 D1 -0.01794 0.00109 0.00000 -0.00482 -0.00479 -0.02273 D2 2.95857 0.00058 0.00000 -0.00199 -0.00199 2.95658 D3 -2.97840 0.00039 0.00000 -0.00185 -0.00181 -2.98022 D4 -0.00190 -0.00012 0.00000 0.00098 0.00099 -0.00090 D5 -1.21847 0.00048 0.00000 -0.02696 -0.02679 -1.24526 D6 1.75803 -0.00003 0.00000 -0.02413 -0.02398 1.73405 D7 0.59345 -0.00052 0.00000 -0.00703 -0.00708 0.58637 D8 -2.93958 -0.00041 0.00000 -0.00550 -0.00552 -2.94510 D9 -2.73021 0.00012 0.00000 -0.00939 -0.00945 -2.73966 D10 0.01994 0.00023 0.00000 -0.00786 -0.00789 0.01205 D11 2.20325 -0.00042 0.00000 -0.00753 -0.00764 2.19561 D12 -1.32979 -0.00031 0.00000 -0.00600 -0.00608 -1.33587 D13 0.96227 0.00127 0.00000 0.04061 0.04044 1.00271 D14 -1.04934 0.00099 0.00000 0.03262 0.03257 -1.01678 D15 3.08877 0.00096 0.00000 0.03509 0.03522 3.12398 D16 -0.59447 -0.00055 0.00000 -0.00832 -0.00820 -0.60267 D17 2.96318 -0.00033 0.00000 -0.01345 -0.01342 2.94976 D18 2.71269 -0.00004 0.00000 -0.01075 -0.01062 2.70207 D19 -0.01284 0.00018 0.00000 -0.01588 -0.01584 -0.02868 D20 0.61067 -0.00026 0.00000 0.03588 0.03586 0.64653 D21 2.76903 -0.00029 0.00000 0.03842 0.03831 2.80734 D22 -1.49384 -0.00011 0.00000 0.03878 0.03876 -1.45508 D23 -2.92888 -0.00033 0.00000 0.04237 0.04242 -2.88646 D24 -0.77052 -0.00036 0.00000 0.04490 0.04486 -0.72566 D25 1.24980 -0.00018 0.00000 0.04526 0.04531 1.29511 D26 -0.05955 0.00096 0.00000 -0.04377 -0.04377 -0.10332 D27 2.09857 0.00076 0.00000 -0.04334 -0.04339 2.05518 D28 -2.16254 0.00067 0.00000 -0.04478 -0.04479 -2.20733 D29 -2.22443 0.00078 0.00000 -0.04615 -0.04609 -2.27053 D30 -0.06632 0.00058 0.00000 -0.04572 -0.04572 -0.11203 D31 1.95576 0.00049 0.00000 -0.04717 -0.04711 1.90864 D32 2.02262 0.00070 0.00000 -0.04797 -0.04797 1.97465 D33 -2.10245 0.00050 0.00000 -0.04754 -0.04759 -2.15004 D34 -0.08038 0.00041 0.00000 -0.04898 -0.04899 -0.12937 D35 -0.52621 -0.00035 0.00000 0.03358 0.03352 -0.49269 D36 2.99029 -0.00048 0.00000 0.03248 0.03241 3.02270 D37 -2.68141 -0.00029 0.00000 0.03299 0.03301 -2.64840 D38 0.83509 -0.00041 0.00000 0.03190 0.03190 0.86698 D39 1.59209 -0.00027 0.00000 0.03207 0.03203 1.62412 D40 -1.17460 -0.00039 0.00000 0.03097 0.03091 -1.14368 D41 -0.03991 0.00013 0.00000 -0.02553 -0.02560 -0.06550 D42 -2.66330 -0.00007 0.00000 -0.02179 -0.02193 -2.68523 D43 2.61619 0.00004 0.00000 -0.02186 -0.02180 2.59439 D44 -0.00720 -0.00015 0.00000 -0.01813 -0.01813 -0.02533 D45 -1.40941 0.00039 0.00000 -0.01213 -0.01209 -1.42150 D46 2.27837 0.00054 0.00000 -0.01516 -0.01522 2.26315 D47 0.02053 0.00035 0.00000 0.01010 0.01009 0.03063 D48 -3.11671 -0.00034 0.00000 0.01286 0.01282 -3.10389 D49 2.70411 0.00126 0.00000 0.01567 0.01571 2.71982 D50 -0.43313 0.00057 0.00000 0.01843 0.01844 -0.41469 D51 -0.00843 -0.00008 0.00000 0.02059 0.02060 0.01218 D52 3.13135 0.00021 0.00000 0.02077 0.02079 -3.13104 D53 -2.66669 -0.00041 0.00000 0.02822 0.02820 -2.63848 D54 0.47309 -0.00012 0.00000 0.02840 0.02839 0.50149 D55 0.02127 0.00031 0.00000 -0.01423 -0.01419 0.00708 D56 -3.11889 0.00008 0.00000 -0.01438 -0.01435 -3.13323 D57 -0.02576 -0.00042 0.00000 0.00286 0.00282 -0.02294 D58 3.11242 0.00013 0.00000 0.00069 0.00066 3.11308 Item Value Threshold Converged? Maximum Force 0.002644 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.141087 0.001800 NO RMS Displacement 0.041670 0.001200 NO Predicted change in Energy=-3.635339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295067 -0.638757 -0.334852 2 6 0 -1.303980 0.750090 -0.499665 3 6 0 -0.100180 1.434006 -0.328762 4 6 0 0.870926 0.945311 0.690670 5 6 0 0.934674 -0.570514 0.797209 6 6 0 -0.084793 -1.263722 -0.037689 7 1 0 -0.005267 2.493087 -0.618669 8 1 0 1.894504 1.353327 0.482526 9 1 0 1.965580 -0.929317 0.526911 10 1 0 -0.002379 -2.361893 -0.083880 11 1 0 -2.191600 1.258255 -0.901799 12 1 0 -2.178746 -1.235226 -0.606193 13 1 0 0.773402 -0.875723 1.868723 14 1 0 0.544472 1.371849 1.680889 15 6 0 0.731594 -0.794322 -2.009165 16 6 0 0.751371 0.610292 -2.129886 17 8 0 2.965856 -0.091356 -1.719434 18 1 0 0.004651 -1.466062 -2.464971 19 1 0 0.069174 1.202667 -2.747087 20 6 0 2.161704 1.044166 -1.935719 21 8 0 2.737084 2.120663 -1.926600 22 6 0 2.134730 -1.229581 -1.776132 23 8 0 2.691125 -2.306875 -1.637214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398620 0.000000 3 C 2.392517 1.395020 0.000000 4 C 2.872715 2.487011 1.490339 0.000000 5 C 2.501593 2.904729 2.521276 1.520901 0.000000 6 C 1.394149 2.399017 2.713429 2.514703 1.488927 7 H 3.398909 2.176891 1.102138 2.208550 3.503405 8 H 3.848359 3.399837 2.154869 1.121389 2.172892 9 H 3.385098 3.816319 3.253435 2.176997 1.124530 10 H 2.168693 3.398747 3.805046 3.507163 2.205318 11 H 2.173443 1.099005 2.175614 3.465971 4.000577 12 H 1.100132 2.172106 3.394437 3.967001 3.479190 13 H 3.031578 3.545144 3.305591 2.171056 1.125746 14 H 3.389639 2.925436 2.111431 1.126517 2.169314 15 C 2.633416 2.967720 2.912223 3.214785 2.822598 16 C 2.995025 2.627096 2.155850 2.842898 3.161611 17 O 4.513555 4.519665 3.696116 3.357382 3.269370 18 H 2.628899 3.238252 3.603438 4.064877 3.508385 19 H 3.327292 2.672318 2.435260 3.539380 4.056512 20 C 4.164646 3.762938 2.801858 2.928106 3.403188 21 O 5.138706 4.499424 3.327860 3.422587 4.232050 22 C 3.766944 4.168116 3.766218 3.523134 2.914890 23 O 4.513147 5.157511 4.847434 4.394188 3.467922 6 7 8 9 10 6 C 0.000000 7 H 3.802299 0.000000 8 H 3.322226 2.474027 0.000000 9 H 2.152819 4.112109 2.284182 0.000000 10 H 1.102227 4.884346 4.209732 2.509623 0.000000 11 H 3.397896 2.526861 4.315280 4.910075 4.308962 12 H 2.169943 4.315610 4.947452 4.307314 2.505746 13 H 2.126370 4.259381 2.854308 1.795723 2.573558 14 H 3.208695 2.616745 1.805271 2.940507 4.165848 15 C 2.184843 3.644653 3.489022 2.823584 2.588960 16 C 2.930595 2.530058 2.946786 3.302010 3.686212 17 O 3.675482 4.088838 2.843155 2.597845 4.079313 18 H 2.437343 4.368499 4.495357 3.617278 2.544044 19 H 3.667099 2.490158 3.712805 4.342899 4.450154 20 C 3.738398 2.920574 2.452526 3.161906 4.440023 21 O 4.794271 3.061024 2.665077 3.989651 5.567188 22 C 2.819509 4.447197 3.439572 2.328686 2.951793 23 O 3.369327 5.598892 4.304066 2.665993 3.109797 11 12 13 14 15 11 H 0.000000 12 H 2.510975 0.000000 13 H 4.584854 3.869060 0.000000 14 H 3.764209 4.409479 2.266996 0.000000 15 C 3.739572 3.260799 3.878967 4.282967 0.000000 16 C 3.254095 3.783274 4.265865 3.891630 1.409930 17 O 5.393453 5.386528 4.277495 4.423377 2.360091 18 H 3.832614 2.876729 4.440764 5.053049 1.089697 19 H 2.918780 3.947138 5.110904 4.456624 2.229640 20 C 4.479519 5.079644 4.481868 3.975258 2.330375 21 O 5.107435 6.096791 5.219086 4.287453 3.539201 22 C 5.066648 4.469325 3.906840 4.609486 1.487462 23 O 6.090320 5.091865 4.244697 5.399161 2.503183 16 17 18 19 20 16 C 0.000000 17 O 2.358967 0.000000 18 H 2.231841 3.348787 0.000000 19 H 1.094183 3.334866 2.684374 0.000000 20 C 1.488284 1.408137 3.351750 2.249916 0.000000 21 O 2.503119 2.233446 4.540994 2.938309 1.220652 22 C 2.328939 1.410512 2.251145 3.335431 2.279501 23 O 3.537688 2.234002 2.934159 4.519218 3.405711 21 22 23 21 O 0.000000 22 C 3.407288 0.000000 23 O 4.437224 1.220425 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285418 -0.783480 -0.613421 2 6 0 -2.317215 0.612707 -0.689516 3 6 0 -1.398846 1.327985 0.079287 4 6 0 -1.004785 0.797092 1.414944 5 6 0 -0.887605 -0.718613 1.460194 6 6 0 -1.324780 -1.381710 0.200796 7 1 0 -1.255231 2.410100 -0.072730 8 1 0 -0.040924 1.261273 1.751130 9 1 0 0.169605 -1.012736 1.705887 10 1 0 -1.148878 -2.468300 0.143472 11 1 0 -2.936828 1.116058 -1.444851 12 1 0 -2.882350 -1.390703 -1.310014 13 1 0 -1.521348 -1.116262 2.301355 14 1 0 -1.798124 1.128193 2.142973 15 6 0 0.302002 -0.721086 -1.099472 16 6 0 0.272876 0.688358 -1.122344 17 8 0 2.061850 0.044661 0.274062 18 1 0 -0.063668 -1.381985 -1.884926 19 1 0 -0.070087 1.301293 -1.961345 20 6 0 1.379051 1.160984 -0.245993 21 8 0 1.797158 2.255290 0.097038 22 6 0 1.447842 -1.117464 -0.237801 23 8 0 1.947130 -2.179398 0.097526 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194589 0.8888362 0.6805675 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.4731675380 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 228.847587 Diff= 0.225D+03 RMSDP= 0.188D+00. It= 2 PL= 0.153D+00 DiagD=T ESCF= 47.083107 Diff=-0.182D+03 RMSDP= 0.444D-01. It= 3 PL= 0.551D-01 DiagD=T ESCF= 7.985575 Diff=-0.391D+02 RMSDP= 0.258D-01. It= 4 PL= 0.340D-01 DiagD=F ESCF= -3.388498 Diff=-0.114D+02 RMSDP= 0.578D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.192100 Diff= 0.220D+01 RMSDP= 0.244D-02. It= 6 PL= 0.107D-01 DiagD=F ESCF= -1.308234 Diff=-0.116D+00 RMSDP= 0.326D-02. It= 7 PL= 0.360D-02 DiagD=F ESCF= -1.439088 Diff=-0.131D+00 RMSDP= 0.283D-03. It= 8 PL= 0.148D-02 DiagD=F ESCF= -1.361268 Diff= 0.778D-01 RMSDP= 0.178D-03. It= 9 PL= 0.880D-03 DiagD=F ESCF= -1.361848 Diff=-0.579D-03 RMSDP= 0.243D-03. It= 10 PL= 0.197D-03 DiagD=F ESCF= -1.362540 Diff=-0.692D-03 RMSDP= 0.357D-04. It= 11 PL= 0.900D-04 DiagD=F ESCF= -1.362171 Diff= 0.369D-03 RMSDP= 0.219D-04. It= 12 PL= 0.668D-04 DiagD=F ESCF= -1.362179 Diff=-0.800D-05 RMSDP= 0.354D-04. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.362193 Diff=-0.136D-04 RMSDP= 0.644D-05. It= 14 PL= 0.113D-04 DiagD=F ESCF= -1.362187 Diff= 0.636D-05 RMSDP= 0.433D-05. It= 15 PL= 0.781D-05 DiagD=F ESCF= -1.362187 Diff=-0.288D-06 RMSDP= 0.866D-05. It= 16 PL= 0.227D-05 DiagD=F ESCF= -1.362188 Diff=-0.744D-06 RMSDP= 0.122D-05. It= 17 PL= 0.218D-05 DiagD=F ESCF= -1.362187 Diff= 0.405D-06 RMSDP= 0.760D-06. It= 18 PL= 0.137D-05 DiagD=F ESCF= -1.362187 Diff=-0.901D-08 RMSDP= 0.141D-05. It= 19 PL= 0.369D-06 DiagD=F ESCF= -1.362187 Diff=-0.202D-07 RMSDP= 0.247D-06. 4-point extrapolation. It= 20 PL= 0.425D-06 DiagD=F ESCF= -1.362187 Diff= 0.974D-08 RMSDP= 0.161D-06. It= 21 PL= 0.372D-06 DiagD=F ESCF= -1.362187 Diff= 0.653D-09 RMSDP= 0.696D-06. It= 22 PL= 0.220D-06 DiagD=F ESCF= -1.362187 Diff=-0.531D-08 RMSDP= 0.557D-07. Energy= -0.050060443301 NIter= 23. Dipole moment= -2.058720 -0.048133 -0.703030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000342166 0.000729583 -0.001011542 2 6 0.000464066 -0.001659275 0.001103304 3 6 -0.000646642 -0.000382126 -0.000927112 4 6 -0.000905678 0.000528177 0.000386800 5 6 -0.000405826 -0.000284232 0.000344489 6 6 -0.001439740 0.000779351 0.000049856 7 1 -0.000556603 0.000201958 0.000725051 8 1 0.001172057 0.000974289 -0.000232110 9 1 0.000136074 -0.000286548 0.001170914 10 1 0.000470358 0.000034240 -0.000497570 11 1 -0.000007331 -0.000014343 -0.000068349 12 1 -0.000001441 0.000342665 0.000452777 13 1 -0.000856884 0.000108331 -0.000122857 14 1 0.000758654 0.000150825 0.000154120 15 6 0.001982551 0.000441851 0.000597238 16 6 -0.000849939 -0.000126918 -0.000612376 17 8 0.000749264 -0.000580708 0.000113302 18 1 -0.000589194 -0.001259009 -0.000899280 19 1 0.000157446 0.000278455 0.001594931 20 6 0.000245557 0.000643810 -0.001064634 21 8 0.000050845 -0.000024212 -0.000103230 22 6 -0.000402274 -0.000410922 -0.001289192 23 8 0.000132515 -0.000185241 0.000135470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001982551 RMS 0.000702610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002019825 RMS 0.000522420 Search for a saddle point. Step number 32 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 32 Eigenvalues --- -0.10852 0.00175 0.00981 0.01382 0.01592 Eigenvalues --- 0.01901 0.02265 0.02549 0.02866 0.02981 Eigenvalues --- 0.03247 0.03502 0.03715 0.04092 0.04231 Eigenvalues --- 0.04748 0.05403 0.06372 0.07374 0.08004 Eigenvalues --- 0.08526 0.08899 0.09140 0.09703 0.10581 Eigenvalues --- 0.10792 0.11399 0.11659 0.12619 0.13568 Eigenvalues --- 0.15145 0.17166 0.20054 0.20564 0.21350 Eigenvalues --- 0.23712 0.28223 0.29472 0.31420 0.32011 Eigenvalues --- 0.32632 0.33478 0.33912 0.35126 0.35787 Eigenvalues --- 0.36056 0.37143 0.37341 0.38535 0.39419 Eigenvalues --- 0.40960 0.42724 0.44007 0.48953 0.55027 Eigenvalues --- 0.63520 0.64801 0.72856 0.81770 0.97180 Eigenvalues --- 1.19195 1.20523 2.894951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16385 0.14583 0.00494 -0.10898 0.15413 R6 R7 R8 R9 R10 1 -0.00489 -0.13868 0.03828 0.00943 -0.02314 R11 R12 R13 R14 R15 1 0.00044 -0.00062 0.01659 0.00416 -0.00282 R16 R17 R18 R19 R20 1 0.00117 -0.03988 0.20411 0.03582 -0.01965 R21 R22 R23 R24 R25 1 -0.00627 0.00781 -0.00861 -0.00429 0.00388 R26 A1 A2 A3 A4 1 0.00686 -0.00307 0.01767 0.03977 -0.01994 A5 A6 A7 A8 A9 1 -0.14310 0.06473 -0.06755 0.04231 0.01324 A10 A11 A12 A13 A14 1 -0.04871 -0.03664 -0.01047 -0.02684 0.01724 A15 A16 A17 A18 A19 1 0.02396 -0.01659 0.03545 -0.03232 -0.04674 A20 A21 A22 A23 A24 1 -0.01758 0.03166 0.01002 0.01996 0.00740 A25 A26 A27 A28 A29 1 -0.03976 -0.04116 0.01978 0.00591 -0.01726 A30 A31 A32 A33 A34 1 -0.04164 -0.09792 -0.04490 -0.00515 0.02585 A35 A36 A37 A38 A39 1 -0.08311 0.02194 -0.01035 -0.01162 0.01600 A40 A41 D1 D2 D3 1 -0.00324 -0.01294 0.00679 -0.07461 0.04148 D4 D5 D6 D7 D8 1 -0.03993 0.15012 0.06872 0.21186 0.03552 D9 D10 D11 D12 D13 1 0.18123 0.00488 0.18615 0.00981 0.08869 D14 D15 D16 D17 D18 1 0.11284 0.13201 -0.22612 0.04147 -0.14706 D19 D20 D21 D22 D23 1 0.12053 0.23970 0.21130 0.19527 -0.02073 D24 D25 D26 D27 D28 1 -0.04913 -0.06516 -0.02655 -0.06051 -0.04347 D29 D30 D31 D32 D33 1 -0.01674 -0.05070 -0.03366 0.01122 -0.02274 D34 D35 D36 D37 D38 1 -0.00569 -0.18002 0.00145 -0.13072 0.05076 D39 D40 D41 D42 D43 1 -0.15600 0.02547 -0.07400 0.20623 -0.19861 D44 D45 D46 D47 D48 1 0.08162 0.02803 0.16000 -0.04481 -0.01195 D49 D50 D51 D52 D53 1 -0.14643 -0.11357 -0.09296 -0.11359 0.20310 D54 D55 D56 D57 D58 1 0.18247 0.06414 0.08045 -0.01439 -0.04027 RFO step: Lambda0=8.588524858D-07 Lambda=-3.67261575D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.03695766 RMS(Int)= 0.00048690 Iteration 2 RMS(Cart)= 0.00072951 RMS(Int)= 0.00008139 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64301 -0.00170 0.00000 -0.00185 -0.00181 2.64120 R2 2.63456 -0.00134 0.00000 -0.00027 -0.00025 2.63431 R3 2.07895 -0.00030 0.00000 -0.00026 -0.00026 2.07869 R4 4.96790 0.00102 0.00000 0.03871 0.03864 5.00654 R5 2.63621 -0.00032 0.00000 0.00031 0.00035 2.63656 R6 2.07682 0.00002 0.00000 0.00028 0.00028 2.07710 R7 5.04995 -0.00050 0.00000 -0.04170 -0.04170 5.00825 R8 2.81633 0.00022 0.00000 0.00097 0.00096 2.81729 R9 2.08274 -0.00004 0.00000 0.00050 0.00050 2.08324 R10 2.87409 0.00040 0.00000 0.00052 0.00044 2.87453 R11 2.11912 0.00202 0.00000 0.00149 0.00152 2.12064 R12 2.12881 -0.00003 0.00000 -0.00057 -0.00057 2.12824 R13 2.81366 0.00013 0.00000 -0.00041 -0.00047 2.81320 R14 2.12505 -0.00007 0.00000 -0.00003 -0.00003 2.12503 R15 2.12735 -0.00002 0.00000 0.00015 0.00015 2.12751 R16 2.08291 0.00002 0.00000 -0.00021 -0.00021 2.08270 R17 5.37278 0.00182 0.00000 -0.17864 -0.17856 5.19422 R18 2.66438 0.00063 0.00000 0.00066 0.00066 2.66505 R19 2.05923 0.00189 0.00000 0.00265 0.00269 2.06192 R20 2.81090 -0.00016 0.00000 0.00010 0.00011 2.81100 R21 2.06771 -0.00072 0.00000 -0.00101 -0.00101 2.06670 R22 2.81245 0.00026 0.00000 0.00000 -0.00004 2.81241 R23 2.66099 0.00023 0.00000 -0.00010 -0.00012 2.66087 R24 2.66548 0.00057 0.00000 0.00029 0.00033 2.66581 R25 2.30670 0.00000 0.00000 -0.00006 -0.00006 2.30664 R26 2.30627 0.00024 0.00000 0.00016 0.00016 2.30643 A1 2.06666 0.00021 0.00000 -0.00147 -0.00151 2.06515 A2 2.09926 -0.00027 0.00000 0.00166 0.00158 2.10084 A3 1.79278 -0.00026 0.00000 0.01329 0.01317 1.80595 A4 2.10230 0.00012 0.00000 0.00219 0.00221 2.10452 A5 1.16195 0.00023 0.00000 -0.01667 -0.01671 1.14524 A6 1.59745 0.00045 0.00000 0.01520 0.01525 1.61270 A7 2.05657 0.00023 0.00000 0.00184 0.00170 2.05827 A8 2.10298 -0.00015 0.00000 -0.00094 -0.00089 2.10210 A9 2.11191 -0.00015 0.00000 -0.00242 -0.00239 2.10952 A10 2.07753 0.00011 0.00000 0.00442 0.00432 2.08185 A11 2.10969 0.00000 0.00000 -0.00416 -0.00413 2.10557 A12 2.02518 -0.00016 0.00000 -0.00417 -0.00413 2.02106 A13 1.98454 -0.00052 0.00000 0.00081 0.00054 1.98508 A14 1.92676 0.00029 0.00000 -0.00013 -0.00004 1.92672 A15 1.86323 0.00011 0.00000 0.00326 0.00333 1.86656 A16 1.91493 0.00011 0.00000 -0.00293 -0.00288 1.91205 A17 1.90492 -0.00011 0.00000 0.00118 0.00124 1.90617 A18 1.86492 0.00016 0.00000 -0.00218 -0.00219 1.86274 A19 1.97800 -0.00022 0.00000 0.00082 0.00049 1.97849 A20 1.91728 0.00006 0.00000 -0.00029 -0.00021 1.91707 A21 1.90803 0.00021 0.00000 0.00071 0.00081 1.90884 A22 1.92235 -0.00001 0.00000 0.00016 0.00025 1.92261 A23 1.88537 0.00011 0.00000 -0.00297 -0.00287 1.88250 A24 1.84794 -0.00015 0.00000 0.00161 0.00157 1.84951 A25 2.10042 0.00028 0.00000 -0.00250 -0.00262 2.09780 A26 2.09740 -0.00007 0.00000 0.00123 0.00128 2.09868 A27 2.02213 -0.00015 0.00000 0.00082 0.00090 2.02303 A28 2.19896 0.00034 0.00000 0.00364 0.00359 2.20256 A29 1.86680 0.00004 0.00000 -0.00065 -0.00073 1.86606 A30 2.11114 -0.00031 0.00000 -0.00486 -0.00471 2.10643 A31 2.18817 0.00059 0.00000 -0.00022 -0.00021 2.18796 A32 1.86769 0.00004 0.00000 0.00088 0.00081 1.86850 A33 2.10201 -0.00047 0.00000 0.00249 0.00253 2.10454 A34 1.88395 0.00015 0.00000 0.00016 0.00013 1.88408 A35 1.36627 0.00097 0.00000 -0.00946 -0.00995 1.35632 A36 1.90299 -0.00016 0.00000 -0.00039 -0.00046 1.90252 A37 2.35287 0.00012 0.00000 -0.00006 -0.00002 2.35286 A38 2.02732 0.00004 0.00000 0.00044 0.00048 2.02780 A39 1.90286 -0.00008 0.00000 0.00044 0.00041 1.90327 A40 2.35490 0.00009 0.00000 0.00007 0.00009 2.35499 A41 2.02540 -0.00001 0.00000 -0.00050 -0.00049 2.02492 D1 -0.02273 0.00072 0.00000 0.01574 0.01574 -0.00699 D2 2.95658 0.00024 0.00000 0.00506 0.00504 2.96162 D3 -2.98022 0.00028 0.00000 0.00103 0.00104 -2.97918 D4 -0.00090 -0.00020 0.00000 -0.00965 -0.00967 -0.01057 D5 -1.24526 0.00057 0.00000 0.02822 0.02837 -1.21689 D6 1.73405 0.00009 0.00000 0.01753 0.01767 1.75172 D7 0.58637 -0.00022 0.00000 0.00124 0.00120 0.58757 D8 -2.94510 -0.00009 0.00000 0.00012 0.00011 -2.94499 D9 -2.73966 0.00018 0.00000 0.01592 0.01587 -2.72379 D10 0.01205 0.00030 0.00000 0.01480 0.01478 0.02683 D11 2.19561 -0.00050 0.00000 0.00918 0.00908 2.20468 D12 -1.33587 -0.00038 0.00000 0.00805 0.00799 -1.32788 D13 1.00271 0.00027 0.00000 -0.03799 -0.03818 0.96453 D14 -1.01678 -0.00006 0.00000 -0.03075 -0.03075 -1.04753 D15 3.12398 0.00008 0.00000 -0.02974 -0.02960 3.09438 D16 -0.60267 -0.00046 0.00000 -0.00046 -0.00039 -0.60306 D17 2.94976 -0.00030 0.00000 0.01128 0.01129 2.96105 D18 2.70207 0.00003 0.00000 0.01013 0.01021 2.71229 D19 -0.02868 0.00019 0.00000 0.02187 0.02189 -0.00679 D20 0.64653 -0.00062 0.00000 -0.03347 -0.03349 0.61304 D21 2.80734 -0.00064 0.00000 -0.03684 -0.03693 2.77041 D22 -1.45508 -0.00023 0.00000 -0.03766 -0.03767 -1.49275 D23 -2.88646 -0.00074 0.00000 -0.04477 -0.04475 -2.93121 D24 -0.72566 -0.00076 0.00000 -0.04814 -0.04818 -0.77384 D25 1.29511 -0.00036 0.00000 -0.04897 -0.04893 1.24618 D26 -0.10332 0.00080 0.00000 0.04674 0.04675 -0.05657 D27 2.05518 0.00067 0.00000 0.04731 0.04728 2.10245 D28 -2.20733 0.00065 0.00000 0.04949 0.04951 -2.15782 D29 -2.27053 0.00071 0.00000 0.04858 0.04864 -2.22189 D30 -0.11203 0.00058 0.00000 0.04916 0.04916 -0.06287 D31 1.90864 0.00056 0.00000 0.05133 0.05139 1.96004 D32 1.97465 0.00052 0.00000 0.05220 0.05219 2.02684 D33 -2.15004 0.00040 0.00000 0.05277 0.05272 -2.09732 D34 -0.12937 0.00038 0.00000 0.05495 0.05495 -0.07441 D35 -0.49269 -0.00045 0.00000 -0.03436 -0.03437 -0.52706 D36 3.02270 -0.00058 0.00000 -0.03341 -0.03345 2.98924 D37 -2.64840 -0.00037 0.00000 -0.03469 -0.03465 -2.68305 D38 0.86698 -0.00050 0.00000 -0.03374 -0.03373 0.83325 D39 1.62412 -0.00025 0.00000 -0.03503 -0.03505 1.58906 D40 -1.14368 -0.00038 0.00000 -0.03408 -0.03413 -1.17781 D41 -0.06550 0.00018 0.00000 0.03360 0.03353 -0.03197 D42 -2.68523 0.00006 0.00000 0.02677 0.02669 -2.65854 D43 2.59439 0.00022 0.00000 0.02803 0.02803 2.62243 D44 -0.02533 0.00011 0.00000 0.02119 0.02119 -0.00414 D45 -1.42150 0.00101 0.00000 0.00684 0.00681 -1.41469 D46 2.26315 0.00084 0.00000 0.01164 0.01158 2.27473 D47 0.03063 0.00022 0.00000 -0.01255 -0.01253 0.01809 D48 -3.10389 -0.00025 0.00000 -0.01467 -0.01469 -3.11857 D49 2.71982 0.00047 0.00000 -0.01503 -0.01498 2.70484 D50 -0.41469 0.00000 0.00000 -0.01715 -0.01713 -0.43182 D51 0.01218 -0.00041 0.00000 -0.02328 -0.02329 -0.01111 D52 -3.13104 0.00018 0.00000 -0.02320 -0.02320 3.12895 D53 -2.63848 -0.00089 0.00000 -0.02876 -0.02879 -2.66728 D54 0.50149 -0.00030 0.00000 -0.02869 -0.02870 0.47279 D55 0.00708 0.00055 0.00000 0.01535 0.01537 0.02244 D56 -3.13323 0.00008 0.00000 0.01529 0.01529 -3.11794 D57 -0.02294 -0.00048 0.00000 -0.00210 -0.00212 -0.02506 D58 3.11308 -0.00011 0.00000 -0.00043 -0.00042 3.11265 Item Value Threshold Converged? Maximum Force 0.002020 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.127353 0.001800 NO RMS Displacement 0.037074 0.001200 NO Predicted change in Energy=-1.977988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.304100 -0.632565 -0.343733 2 6 0 -1.296953 0.756943 -0.494318 3 6 0 -0.084610 1.426397 -0.325029 4 6 0 0.892300 0.922260 0.682003 5 6 0 0.912798 -0.593354 0.809855 6 6 0 -0.102302 -1.271363 -0.042227 7 1 0 0.012370 2.490387 -0.596717 8 1 0 1.924605 1.293170 0.445163 9 1 0 1.940662 -0.982562 0.572054 10 1 0 -0.028023 -2.369543 -0.098299 11 1 0 -2.177844 1.278228 -0.894863 12 1 0 -2.195581 -1.216830 -0.615555 13 1 0 0.712757 -0.880527 1.879904 14 1 0 0.604967 1.373966 1.672845 15 6 0 0.745882 -0.795073 -2.002114 16 6 0 0.739086 0.608759 -2.136668 17 8 0 2.966117 -0.045160 -1.718003 18 1 0 0.039858 -1.489706 -2.459887 19 1 0 0.035012 1.182815 -2.745611 20 6 0 2.143474 1.070539 -1.965271 21 8 0 2.701794 2.155605 -1.993993 22 6 0 2.155681 -1.199271 -1.753518 23 8 0 2.730886 -2.262752 -1.586810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397662 0.000000 3 C 2.393079 1.395207 0.000000 4 C 2.879893 2.490761 1.490846 0.000000 5 C 2.499388 2.899512 2.522336 1.521134 0.000000 6 C 1.394018 2.396999 2.712600 2.515099 1.488681 7 H 3.398518 2.174774 1.102404 2.206451 3.506947 8 H 3.841268 3.398323 2.155896 1.122195 2.171571 9 H 3.389638 3.826902 3.272548 2.177038 1.124516 10 H 2.169264 3.397342 3.803126 3.505971 2.205615 11 H 2.172165 1.099155 2.174464 3.469727 3.995116 12 H 1.099997 2.172099 3.395181 3.974214 3.475995 13 H 3.012267 3.515276 3.289288 2.171921 1.125828 14 H 3.425972 2.948663 2.114182 1.126218 2.170221 15 C 2.641792 2.975799 2.904696 3.189852 2.824132 16 C 2.988329 2.620063 2.151522 2.840187 3.187044 17 O 4.524203 4.507166 3.662348 3.316119 3.302529 18 H 2.649344 3.270773 3.616182 4.051631 3.500955 19 H 3.295124 2.650249 2.435746 3.542791 4.070211 20 C 4.173214 3.754809 2.789514 2.931806 3.461853 21 O 5.152129 4.493914 3.328848 3.457797 4.314955 22 C 3.778722 4.163297 3.735454 3.468254 2.912520 23 O 4.525910 5.151270 4.809255 4.321135 3.440398 6 7 8 9 10 6 C 0.000000 7 H 3.804126 0.000000 8 H 3.304955 2.485053 0.000000 9 H 2.152778 4.140738 2.279323 0.000000 10 H 1.102116 4.885589 4.186116 2.499763 0.000000 11 H 3.396362 2.520963 4.315782 4.921901 4.308419 12 H 2.171059 4.314958 4.939753 4.309734 2.508906 13 H 2.124067 4.241138 2.872632 1.796840 2.584416 14 H 3.231017 2.597783 1.804211 2.923875 4.189450 15 C 2.188019 3.647935 3.426267 2.844116 2.588899 16 C 2.937597 2.537734 2.922280 3.363520 3.689673 17 O 3.704996 4.051038 2.748665 2.678551 4.122022 18 H 2.431659 4.394690 4.442520 3.614267 2.521076 19 H 3.653783 2.515552 3.709956 4.396278 4.430743 20 C 3.771753 2.903535 2.430568 3.270226 4.476064 21 O 4.839055 3.049174 2.701351 4.124561 5.614492 22 C 2.834114 4.421035 3.331644 2.345524 2.979573 23 O 3.375729 5.564436 4.174156 2.631356 3.136662 11 12 13 14 15 11 H 0.000000 12 H 2.510706 0.000000 13 H 4.551387 3.846927 0.000000 14 H 3.787654 4.448828 2.266546 0.000000 15 C 3.751366 3.279121 3.883100 4.269650 0.000000 16 C 3.240177 3.776087 4.283867 3.887920 1.410282 17 O 5.374872 5.406601 4.326707 4.368844 2.360621 18 H 3.876720 2.910878 4.433698 5.059589 1.091119 19 H 2.886365 3.907811 5.110000 4.459163 2.229386 20 C 4.456759 5.087357 4.543014 3.961687 2.331337 21 O 5.078261 6.103908 5.308619 4.295735 3.540079 22 C 5.065049 4.497639 3.922420 4.556998 1.487518 23 O 6.092040 5.129071 4.242817 5.326406 2.503358 16 17 18 19 20 16 C 0.000000 17 O 2.358508 0.000000 18 H 2.235385 3.346655 0.000000 19 H 1.093651 3.339952 2.687756 0.000000 20 C 1.488262 1.408072 3.350329 2.251032 0.000000 21 O 2.503060 2.233698 4.537758 2.936490 1.220620 22 C 2.328630 1.410687 2.249449 3.340033 2.279698 23 O 3.537681 2.233888 2.932831 4.525758 3.405747 21 22 23 21 O 0.000000 22 C 3.407529 0.000000 23 O 4.437175 1.220510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317583 0.676436 -0.650845 2 6 0 2.289738 -0.720943 -0.654872 3 6 0 1.336598 -1.357882 0.140388 4 6 0 0.951544 -0.749148 1.445684 5 6 0 0.939559 0.771879 1.432153 6 6 0 1.389367 1.354204 0.138035 7 1 0 1.159567 -2.441852 0.045718 8 1 0 -0.051866 -1.129721 1.773789 9 1 0 -0.088503 1.147756 1.689721 10 1 0 1.256732 2.442737 0.027741 11 1 0 2.885126 -1.287712 -1.384548 12 1 0 2.943729 1.222278 -1.371949 13 1 0 1.621913 1.157844 2.240183 14 1 0 1.699143 -1.107159 2.208107 15 6 0 -0.283438 0.701993 -1.112473 16 6 0 -0.290804 -0.708262 -1.108052 17 8 0 -2.059108 0.006940 0.279084 18 1 0 0.086475 1.341935 -1.915081 19 1 0 0.051062 -1.345554 -1.928453 20 6 0 -1.418477 -1.136195 -0.236185 21 8 0 -1.880395 -2.212882 0.106293 22 6 0 -1.410442 1.143459 -0.247788 23 8 0 -1.871840 2.224218 0.081936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191089 0.8882590 0.6800831 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.3960265354 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.729495 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.154D+00 DiagD=T ESCF= 47.172218 Diff=-0.182D+03 RMSDP= 0.445D-01. It= 3 PL= 0.567D-01 DiagD=T ESCF= 8.028641 Diff=-0.391D+02 RMSDP= 0.258D-01. It= 4 PL= 0.341D-01 DiagD=F ESCF= -3.323924 Diff=-0.114D+02 RMSDP= 0.587D-02. It= 5 PL= 0.128D-01 DiagD=F ESCF= -1.194271 Diff= 0.213D+01 RMSDP= 0.247D-02. It= 6 PL= 0.110D-01 DiagD=F ESCF= -1.312967 Diff=-0.119D+00 RMSDP= 0.328D-02. It= 7 PL= 0.381D-02 DiagD=F ESCF= -1.445488 Diff=-0.133D+00 RMSDP= 0.287D-03. It= 8 PL= 0.152D-02 DiagD=F ESCF= -1.366804 Diff= 0.787D-01 RMSDP= 0.182D-03. It= 9 PL= 0.908D-03 DiagD=F ESCF= -1.367404 Diff=-0.601D-03 RMSDP= 0.246D-03. It= 10 PL= 0.211D-03 DiagD=F ESCF= -1.368114 Diff=-0.710D-03 RMSDP= 0.366D-04. It= 11 PL= 0.977D-04 DiagD=F ESCF= -1.367739 Diff= 0.375D-03 RMSDP= 0.225D-04. It= 12 PL= 0.720D-04 DiagD=F ESCF= -1.367747 Diff=-0.843D-05 RMSDP= 0.367D-04. It= 13 PL= 0.183D-04 DiagD=F ESCF= -1.367762 Diff=-0.146D-04 RMSDP= 0.657D-05. It= 14 PL= 0.113D-04 DiagD=F ESCF= -1.367755 Diff= 0.691D-05 RMSDP= 0.438D-05. It= 15 PL= 0.833D-05 DiagD=F ESCF= -1.367755 Diff=-0.294D-06 RMSDP= 0.863D-05. It= 16 PL= 0.249D-05 DiagD=F ESCF= -1.367756 Diff=-0.740D-06 RMSDP= 0.126D-05. It= 17 PL= 0.239D-05 DiagD=F ESCF= -1.367756 Diff= 0.398D-06 RMSDP= 0.785D-06. It= 18 PL= 0.155D-05 DiagD=F ESCF= -1.367756 Diff=-0.956D-08 RMSDP= 0.145D-05. It= 19 PL= 0.411D-06 DiagD=F ESCF= -1.367756 Diff=-0.215D-07 RMSDP= 0.257D-06. 4-point extrapolation. It= 20 PL= 0.455D-06 DiagD=F ESCF= -1.367756 Diff= 0.103D-07 RMSDP= 0.167D-06. It= 21 PL= 0.390D-06 DiagD=F ESCF= -1.367756 Diff= 0.826D-09 RMSDP= 0.647D-06. It= 22 PL= 0.176D-06 DiagD=F ESCF= -1.367756 Diff=-0.498D-08 RMSDP= 0.422D-07. Energy= -0.050265074814 NIter= 23. Dipole moment= 2.064918 -0.012208 -0.700321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138601 0.000256634 -0.000001271 2 6 0.000301136 -0.001234371 0.000173584 3 6 -0.000593421 0.000119035 0.000134297 4 6 -0.000687328 0.000345338 0.000187646 5 6 -0.000282854 -0.000203062 0.000164238 6 6 -0.000874284 0.000667913 -0.000528980 7 1 -0.000206934 0.000030730 0.000122891 8 1 0.000780374 0.001078375 -0.000152397 9 1 0.000065502 -0.000291376 0.000962506 10 1 0.000376276 0.000021200 -0.000350241 11 1 -0.000160160 0.000078205 0.000250606 12 1 0.000163905 0.000276466 0.000029456 13 1 -0.000689485 0.000138267 -0.000103542 14 1 0.000493995 0.000057225 0.000100037 15 6 0.001328325 -0.000267392 0.000714222 16 6 -0.000844963 -0.000523100 -0.000484328 17 8 0.000761173 -0.000685714 -0.000187893 18 1 -0.000254961 -0.000339406 -0.000391935 19 1 0.000264144 0.000444244 0.000983762 20 6 0.000101568 0.000458383 -0.000546972 21 8 -0.000028712 -0.000058204 0.000021323 22 6 -0.000302019 -0.000244709 -0.001119982 23 8 0.000150120 -0.000124679 0.000022971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328325 RMS 0.000491450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001669397 RMS 0.000418061 Search for a saddle point. Step number 33 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 Eigenvalues --- -0.10789 0.00214 0.00882 0.00979 0.01475 Eigenvalues --- 0.01860 0.02229 0.02521 0.02863 0.02940 Eigenvalues --- 0.03142 0.03303 0.03530 0.03984 0.04159 Eigenvalues --- 0.04734 0.05376 0.06369 0.07015 0.07577 Eigenvalues --- 0.08468 0.08933 0.09084 0.09718 0.10529 Eigenvalues --- 0.10782 0.11500 0.11795 0.12929 0.13530 Eigenvalues --- 0.15144 0.17177 0.20182 0.20774 0.21553 Eigenvalues --- 0.23786 0.28167 0.29438 0.31355 0.31968 Eigenvalues --- 0.32580 0.33034 0.34084 0.35138 0.35783 Eigenvalues --- 0.36049 0.37104 0.37327 0.38516 0.39430 Eigenvalues --- 0.40980 0.42695 0.43782 0.48693 0.55033 Eigenvalues --- 0.63564 0.64657 0.72907 0.81598 0.96830 Eigenvalues --- 1.19184 1.20523 2.898951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16790 0.14267 0.00383 -0.10832 0.15573 R6 R7 R8 R9 R10 1 -0.00432 -0.13968 0.03931 0.00948 -0.02168 R11 R12 R13 R14 R15 1 0.00475 -0.00096 0.01621 0.00421 -0.00303 R16 R17 R18 R19 R20 1 0.00149 -0.03586 0.20503 0.03955 -0.02212 R21 R22 R23 R24 R25 1 -0.00776 0.00982 -0.00886 -0.00153 0.00379 R26 A1 A2 A3 A4 1 0.00688 -0.00385 0.01551 0.03934 -0.01720 A5 A6 A7 A8 A9 1 -0.14634 0.06450 -0.06535 0.04227 0.01071 A10 A11 A12 A13 A14 1 -0.04704 -0.03993 -0.01183 -0.02795 0.01718 A15 A16 A17 A18 A19 1 0.02397 -0.01524 0.03405 -0.03117 -0.04605 A20 A21 A22 A23 A24 1 -0.01783 0.03322 0.00943 0.02002 0.00582 A25 A26 A27 A28 A29 1 -0.04025 -0.04029 0.01909 0.00484 -0.01624 A30 A31 A32 A33 A34 1 -0.04187 -0.09009 -0.04686 -0.01030 0.02531 A35 A36 A37 A38 A39 1 -0.07665 0.02150 -0.01102 -0.01050 0.01550 A40 A41 D1 D2 D3 1 -0.00143 -0.01418 0.00389 -0.07505 0.04232 D4 D5 D6 D7 D8 1 -0.03662 0.15141 0.07247 0.21211 0.03553 D9 D10 D11 D12 D13 1 0.17690 0.00031 0.18565 0.00906 0.08573 D14 D15 D16 D17 D18 1 0.11268 0.12974 -0.22446 0.04397 -0.14840 D19 D20 D21 D22 D23 1 0.12003 0.23669 0.20927 0.19461 -0.02524 D24 D25 D26 D27 D28 1 -0.05267 -0.06733 -0.02716 -0.06162 -0.04572 D29 D30 D31 D32 D33 1 -0.01764 -0.05211 -0.03620 0.00906 -0.02541 D34 D35 D36 D37 D38 1 -0.00951 -0.18035 0.00103 -0.13072 0.05066 D39 D40 D41 D42 D43 1 -0.15380 0.02758 -0.08077 0.20431 -0.20527 D44 D45 D46 D47 D48 1 0.07981 0.03308 0.16431 -0.04152 -0.01206 D49 D50 D51 D52 D53 1 -0.14255 -0.11310 -0.09345 -0.11168 0.20279 D54 D55 D56 D57 D58 1 0.18456 0.06764 0.08206 -0.01787 -0.04106 RFO step: Lambda0=1.559460824D-07 Lambda=-1.88267562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01053274 RMS(Int)= 0.00006971 Iteration 2 RMS(Cart)= 0.00007902 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64120 -0.00099 0.00000 -0.00289 -0.00287 2.63833 R2 2.63431 -0.00105 0.00000 0.00009 0.00010 2.63441 R3 2.07869 -0.00029 0.00000 -0.00051 -0.00051 2.07818 R4 5.00654 0.00064 0.00000 -0.01024 -0.01024 4.99630 R5 2.63656 -0.00023 0.00000 -0.00091 -0.00091 2.63565 R6 2.07710 0.00007 0.00000 0.00033 0.00033 2.07743 R7 5.00825 -0.00043 0.00000 0.00185 0.00185 5.01009 R8 2.81729 -0.00015 0.00000 0.00072 0.00072 2.81801 R9 2.08324 -0.00002 0.00000 -0.00034 -0.00034 2.08290 R10 2.87453 0.00060 0.00000 0.00189 0.00187 2.87640 R11 2.12064 0.00167 0.00000 -0.00175 -0.00175 2.11889 R12 2.12824 -0.00002 0.00000 0.00011 0.00011 2.12835 R13 2.81320 0.00027 0.00000 0.00030 0.00029 2.81349 R14 2.12503 -0.00004 0.00000 -0.00055 -0.00055 2.12448 R15 2.12751 -0.00001 0.00000 0.00029 0.00029 2.12779 R16 2.08270 0.00002 0.00000 0.00005 0.00005 2.08275 R17 5.19422 0.00159 0.00000 0.02564 0.02564 5.21987 R18 2.66505 0.00028 0.00000 -0.00020 -0.00020 2.66485 R19 2.06192 0.00070 0.00000 0.00583 0.00583 2.06774 R20 2.81100 -0.00008 0.00000 0.00008 0.00008 2.81108 R21 2.06670 -0.00038 0.00000 -0.00208 -0.00208 2.06462 R22 2.81241 0.00020 0.00000 -0.00040 -0.00039 2.81201 R23 2.66087 0.00020 0.00000 0.00073 0.00073 2.66160 R24 2.66581 0.00024 0.00000 -0.00226 -0.00227 2.66354 R25 2.30664 -0.00007 0.00000 -0.00001 -0.00001 2.30663 R26 2.30643 0.00018 0.00000 0.00020 0.00020 2.30662 A1 2.06515 0.00019 0.00000 -0.00150 -0.00154 2.06361 A2 2.10084 -0.00049 0.00000 0.00516 0.00507 2.10591 A3 1.80595 0.00018 0.00000 0.00785 0.00785 1.81379 A4 2.10452 0.00031 0.00000 -0.00040 -0.00048 2.10404 A5 1.14524 -0.00032 0.00000 0.00249 0.00251 1.14775 A6 1.61270 0.00035 0.00000 0.00670 0.00666 1.61937 A7 2.05827 0.00030 0.00000 0.00180 0.00178 2.06005 A8 2.10210 -0.00016 0.00000 -0.00361 -0.00367 2.09843 A9 2.10952 -0.00018 0.00000 -0.00105 -0.00112 2.10840 A10 2.08185 0.00002 0.00000 0.00175 0.00175 2.08359 A11 2.10557 0.00003 0.00000 -0.00141 -0.00141 2.10416 A12 2.02106 0.00000 0.00000 -0.00084 -0.00083 2.02023 A13 1.98508 -0.00037 0.00000 -0.00303 -0.00308 1.98200 A14 1.92672 0.00001 0.00000 0.00241 0.00242 1.92914 A15 1.86656 0.00006 0.00000 0.00341 0.00342 1.86999 A16 1.91205 0.00031 0.00000 0.00404 0.00405 1.91610 A17 1.90617 -0.00011 0.00000 -0.00170 -0.00168 1.90448 A18 1.86274 0.00012 0.00000 -0.00545 -0.00545 1.85728 A19 1.97849 -0.00004 0.00000 0.00168 0.00161 1.98010 A20 1.91707 0.00009 0.00000 0.00185 0.00185 1.91892 A21 1.90884 0.00008 0.00000 -0.00335 -0.00333 1.90551 A22 1.92261 -0.00008 0.00000 0.00087 0.00089 1.92350 A23 1.88250 0.00006 0.00000 -0.00680 -0.00679 1.87571 A24 1.84951 -0.00011 0.00000 0.00585 0.00585 1.85536 A25 2.09780 -0.00003 0.00000 -0.00201 -0.00202 2.09579 A26 2.09868 0.00007 0.00000 0.00327 0.00327 2.10195 A27 2.02303 -0.00001 0.00000 -0.00045 -0.00044 2.02259 A28 2.20256 0.00066 0.00000 -0.00149 -0.00149 2.20107 A29 1.86606 0.00002 0.00000 0.00056 0.00056 1.86663 A30 2.10643 -0.00062 0.00000 -0.00104 -0.00105 2.10538 A31 2.18796 0.00072 0.00000 0.00339 0.00337 2.19133 A32 1.86850 -0.00003 0.00000 -0.00074 -0.00075 1.86775 A33 2.10454 -0.00054 0.00000 0.00290 0.00287 2.10741 A34 1.88408 -0.00004 0.00000 0.00029 0.00028 1.88436 A35 1.35632 0.00048 0.00000 -0.00104 -0.00105 1.35527 A36 1.90252 -0.00002 0.00000 0.00013 0.00013 1.90265 A37 2.35286 0.00001 0.00000 0.00090 0.00089 2.35375 A38 2.02780 0.00000 0.00000 -0.00104 -0.00104 2.02676 A39 1.90327 0.00006 0.00000 -0.00003 -0.00004 1.90323 A40 2.35499 0.00005 0.00000 -0.00158 -0.00158 2.35341 A41 2.02492 -0.00011 0.00000 0.00162 0.00162 2.02654 D1 -0.00699 0.00038 0.00000 0.01024 0.01024 0.00325 D2 2.96162 0.00012 0.00000 -0.00828 -0.00825 2.95337 D3 -2.97918 0.00028 0.00000 -0.01134 -0.01139 -2.99057 D4 -0.01057 0.00002 0.00000 -0.02985 -0.02988 -0.04045 D5 -1.21689 0.00065 0.00000 0.00368 0.00369 -1.21320 D6 1.75172 0.00038 0.00000 -0.01483 -0.01480 1.73692 D7 0.58757 -0.00016 0.00000 -0.00081 -0.00082 0.58675 D8 -2.94499 -0.00007 0.00000 0.00149 0.00149 -2.94350 D9 -2.72379 -0.00014 0.00000 0.02137 0.02135 -2.70245 D10 0.02683 -0.00006 0.00000 0.02368 0.02366 0.05048 D11 2.20468 -0.00019 0.00000 0.01065 0.01064 2.21532 D12 -1.32788 -0.00010 0.00000 0.01295 0.01295 -1.31494 D13 0.96453 0.00103 0.00000 0.00212 0.00211 0.96663 D14 -1.04753 0.00091 0.00000 0.00668 0.00667 -1.04085 D15 3.09438 0.00066 0.00000 0.01116 0.01117 3.10555 D16 -0.60306 -0.00022 0.00000 -0.00569 -0.00568 -0.60874 D17 2.96105 -0.00034 0.00000 -0.00418 -0.00417 2.95688 D18 2.71229 0.00004 0.00000 0.01317 0.01318 2.72547 D19 -0.00679 -0.00008 0.00000 0.01468 0.01469 0.00790 D20 0.61304 -0.00055 0.00000 -0.01141 -0.01140 0.60164 D21 2.77041 -0.00041 0.00000 -0.00646 -0.00647 2.76394 D22 -1.49275 -0.00023 0.00000 -0.00977 -0.00976 -1.50252 D23 -2.93121 -0.00044 0.00000 -0.01302 -0.01302 -2.94422 D24 -0.77384 -0.00029 0.00000 -0.00808 -0.00808 -0.78192 D25 1.24618 -0.00011 0.00000 -0.01138 -0.01137 1.23481 D26 -0.05657 0.00059 0.00000 0.01971 0.01970 -0.03686 D27 2.10245 0.00052 0.00000 0.02346 0.02345 2.12590 D28 -2.15782 0.00049 0.00000 0.02963 0.02963 -2.12820 D29 -2.22189 0.00060 0.00000 0.01564 0.01565 -2.20624 D30 -0.06287 0.00054 0.00000 0.01939 0.01939 -0.04348 D31 1.96004 0.00051 0.00000 0.02557 0.02557 1.98561 D32 2.02684 0.00035 0.00000 0.02088 0.02088 2.04772 D33 -2.09732 0.00028 0.00000 0.02463 0.02463 -2.07270 D34 -0.07441 0.00025 0.00000 0.03080 0.03080 -0.04361 D35 -0.52706 -0.00031 0.00000 -0.01517 -0.01519 -0.54226 D36 2.98924 -0.00041 0.00000 -0.01821 -0.01823 2.97101 D37 -2.68305 -0.00035 0.00000 -0.01947 -0.01947 -2.70253 D38 0.83325 -0.00044 0.00000 -0.02251 -0.02251 0.81074 D39 1.58906 -0.00020 0.00000 -0.02309 -0.02310 1.56596 D40 -1.17781 -0.00030 0.00000 -0.02613 -0.02614 -1.20395 D41 -0.03197 0.00002 0.00000 0.01888 0.01889 -0.01309 D42 -2.65854 -0.00006 0.00000 0.00748 0.00747 -2.65107 D43 2.62243 -0.00006 0.00000 0.01459 0.01460 2.63702 D44 -0.00414 -0.00014 0.00000 0.00319 0.00318 -0.00096 D45 -1.41469 0.00082 0.00000 -0.00580 -0.00579 -1.42048 D46 2.27473 0.00068 0.00000 -0.00134 -0.00134 2.27340 D47 0.01809 0.00030 0.00000 -0.00725 -0.00725 0.01084 D48 -3.11857 -0.00016 0.00000 -0.00847 -0.00847 -3.12704 D49 2.70484 0.00065 0.00000 -0.01144 -0.01144 2.69341 D50 -0.43182 0.00019 0.00000 -0.01266 -0.01266 -0.44448 D51 -0.01111 -0.00007 0.00000 0.00189 0.00189 -0.00923 D52 3.12895 0.00027 0.00000 -0.00417 -0.00417 3.12478 D53 -2.66728 -0.00059 0.00000 -0.00911 -0.00911 -2.67639 D54 0.47279 -0.00024 0.00000 -0.01517 -0.01517 0.45761 D55 0.02244 0.00026 0.00000 -0.00642 -0.00642 0.01602 D56 -3.11794 -0.00001 0.00000 -0.00163 -0.00164 -3.11958 D57 -0.02506 -0.00035 0.00000 0.00843 0.00843 -0.01663 D58 3.11265 0.00002 0.00000 0.00939 0.00939 3.12204 Item Value Threshold Converged? Maximum Force 0.001669 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.052231 0.001800 NO RMS Displacement 0.010531 0.001200 NO Predicted change in Energy=-9.533481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300942 -0.635990 -0.349475 2 6 0 -1.299511 0.753366 -0.486959 3 6 0 -0.090163 1.427456 -0.318599 4 6 0 0.893922 0.925540 0.683106 5 6 0 0.909262 -0.590872 0.813949 6 6 0 -0.096577 -1.270194 -0.048279 7 1 0 -0.000761 2.493178 -0.585313 8 1 0 1.924335 1.296107 0.441927 9 1 0 1.938984 -0.984446 0.593367 10 1 0 -0.011483 -2.367067 -0.114219 11 1 0 -2.180074 1.270151 -0.894468 12 1 0 -2.192663 -1.224411 -0.610232 13 1 0 0.685117 -0.872355 1.880886 14 1 0 0.617093 1.378717 1.676329 15 6 0 0.745951 -0.792225 -2.003576 16 6 0 0.743176 0.611441 -2.138888 17 8 0 2.969713 -0.051656 -1.730782 18 1 0 0.037049 -1.486030 -2.465499 19 1 0 0.034808 1.190727 -2.735807 20 6 0 2.149829 1.067650 -1.973049 21 8 0 2.713837 2.149590 -2.007731 22 6 0 2.154533 -1.201228 -1.755685 23 8 0 2.723400 -2.267084 -1.581796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396142 0.000000 3 C 2.392645 1.394728 0.000000 4 C 2.884793 2.491957 1.491227 0.000000 5 C 2.498118 2.894480 2.520945 1.522124 0.000000 6 C 1.394069 2.394637 2.711168 2.517393 1.488835 7 H 3.396732 2.173332 1.102222 2.206090 3.506771 8 H 3.842100 3.398615 2.157280 1.121266 2.174733 9 H 3.392270 3.830789 3.281218 2.179049 1.124226 10 H 2.171331 3.396329 3.800838 3.506672 2.205479 11 H 2.168700 1.099327 2.173499 3.472312 3.990750 12 H 1.099726 2.173595 3.396756 3.977690 3.471541 13 H 2.995799 3.491190 3.275351 2.170416 1.125980 14 H 3.441190 2.957068 2.117150 1.126275 2.169872 15 C 2.636328 2.978740 2.909505 3.192315 2.829427 16 C 2.989398 2.630890 2.161895 2.843420 3.192552 17 O 4.526361 4.519008 3.680337 3.330267 3.318413 18 H 2.643926 3.273516 3.621294 4.057539 3.509536 19 H 3.288723 2.651228 2.431986 3.535162 4.066882 20 C 4.176865 3.768977 2.807888 2.941540 3.472328 21 O 5.160205 4.513220 3.352173 3.471453 4.327643 22 C 3.773225 4.166597 3.743509 3.472749 2.919974 23 O 4.513803 5.148360 4.812633 4.320836 3.440985 6 7 8 9 10 6 C 0.000000 7 H 3.802704 0.000000 8 H 3.303073 2.488814 0.000000 9 H 2.153340 4.152802 2.285623 0.000000 10 H 1.102143 4.883035 4.180375 2.493319 0.000000 11 H 3.392690 2.518090 4.316573 4.925799 4.305917 12 H 2.170590 4.315730 4.940620 4.310074 2.511819 13 H 2.119198 4.228402 2.882446 1.800681 2.588409 14 H 3.240421 2.595918 1.799849 2.916289 4.199056 15 C 2.182085 3.655533 3.424939 2.864331 2.573616 16 C 2.935368 2.551073 2.919677 3.382608 3.679715 17 O 3.703753 4.075782 2.762235 2.708167 4.106328 18 H 2.430513 4.401208 4.444689 3.636703 2.511393 19 H 3.646396 2.514412 3.698568 4.409157 4.419589 20 C 3.770491 2.929672 2.436216 3.292727 4.463609 21 O 4.840744 3.083888 2.711561 4.145876 5.604725 22 C 2.826215 4.434377 3.334542 2.368861 2.957231 23 O 3.361211 5.574418 4.174960 2.644203 3.105377 11 12 13 14 15 11 H 0.000000 12 H 2.510734 0.000000 13 H 4.527940 3.822464 0.000000 14 H 3.800648 4.460870 2.261371 0.000000 15 C 3.747684 3.280799 3.885765 4.274493 0.000000 16 C 3.244668 3.785008 4.285278 3.893648 1.410176 17 O 5.382090 5.411202 4.351675 4.380547 2.359656 18 H 3.870440 2.912400 4.437077 5.069316 1.094203 19 H 2.881412 3.913130 5.098340 4.454362 2.230244 20 C 4.466811 5.095885 4.556514 3.970391 2.330438 21 O 5.095403 6.116422 5.326275 4.308466 3.539332 22 C 5.063420 4.495633 3.935987 4.560543 1.487561 23 O 6.085106 5.118475 4.253239 5.323888 2.502681 16 17 18 19 20 16 C 0.000000 17 O 2.358753 0.000000 18 H 2.237113 3.346305 0.000000 19 H 1.092552 3.341745 2.690372 0.000000 20 C 1.488053 1.408457 3.350766 2.251724 0.000000 21 O 2.503320 2.233307 4.537894 2.937126 1.220615 22 C 2.329065 1.409487 2.251375 3.342952 2.279271 23 O 3.538015 2.234052 2.933847 4.529540 3.406247 21 22 23 21 O 0.000000 22 C 3.406513 0.000000 23 O 4.437175 1.220613 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313318 0.674059 -0.659483 2 6 0 2.294042 -0.721945 -0.655525 3 6 0 1.344195 -1.362112 0.140239 4 6 0 0.955234 -0.755871 1.445972 5 6 0 0.952168 0.766196 1.433213 6 6 0 1.386438 1.348719 0.133711 7 1 0 1.173838 -2.447032 0.046321 8 1 0 -0.048481 -1.134699 1.771984 9 1 0 -0.067811 1.149983 1.709317 10 1 0 1.241463 2.435469 0.021132 11 1 0 2.882421 -1.285715 -1.393424 12 1 0 2.943975 1.224181 -1.372950 13 1 0 1.657274 1.144155 2.225553 14 1 0 1.696296 -1.116847 2.213447 15 6 0 -0.283929 0.699133 -1.111040 16 6 0 -0.297974 -0.710964 -1.105986 17 8 0 -2.065989 0.015217 0.276223 18 1 0 0.085527 1.337476 -1.919310 19 1 0 0.050108 -1.352663 -1.918840 20 6 0 -1.428927 -1.132026 -0.235380 21 8 0 -1.900001 -2.205337 0.105199 22 6 0 -1.407075 1.147122 -0.244618 23 8 0 -1.856453 2.231598 0.089849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190526 0.8856233 0.6786648 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 425.1397373283 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.533125 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.385534 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.272756 Diff=-0.887D+00 RMSDP= 0.238D-02. It= 4 PL= 0.339D-02 DiagD=F ESCF= -1.407944 Diff=-0.135D+00 RMSDP= 0.296D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -1.369885 Diff= 0.381D-01 RMSDP= 0.122D-03. It= 6 PL= 0.673D-03 DiagD=F ESCF= -1.370256 Diff=-0.370D-03 RMSDP= 0.121D-03. It= 7 PL= 0.738D-04 DiagD=F ESCF= -1.370483 Diff=-0.227D-03 RMSDP= 0.186D-04. It= 8 PL= 0.405D-04 DiagD=F ESCF= -1.370386 Diff= 0.968D-04 RMSDP= 0.136D-04. It= 9 PL= 0.291D-04 DiagD=F ESCF= -1.370389 Diff=-0.293D-05 RMSDP= 0.233D-04. It= 10 PL= 0.106D-04 DiagD=F ESCF= -1.370395 Diff=-0.581D-05 RMSDP= 0.455D-05. 4-point extrapolation. It= 11 PL= 0.981D-05 DiagD=F ESCF= -1.370392 Diff= 0.242D-05 RMSDP= 0.345D-05. It= 12 PL= 0.113D-04 DiagD=F ESCF= -1.370392 Diff=-0.845D-08 RMSDP= 0.273D-04. It= 13 PL= 0.146D-04 DiagD=F ESCF= -1.370399 Diff=-0.630D-05 RMSDP= 0.451D-05. It= 14 PL= 0.762D-05 DiagD=F ESCF= -1.370392 Diff= 0.630D-05 RMSDP= 0.342D-05. 3-point extrapolation. It= 15 PL= 0.648D-05 DiagD=F ESCF= -1.370393 Diff=-0.183D-06 RMSDP= 0.108D-04. It= 16 PL= 0.294D-04 DiagD=F ESCF= -1.370393 Diff=-0.534D-07 RMSDP= 0.380D-05. It= 17 PL= 0.687D-05 DiagD=F ESCF= -1.370392 Diff= 0.112D-06 RMSDP= 0.288D-05. It= 18 PL= 0.549D-05 DiagD=F ESCF= -1.370393 Diff=-0.130D-06 RMSDP= 0.972D-05. It= 19 PL= 0.915D-06 DiagD=F ESCF= -1.370393 Diff=-0.826D-06 RMSDP= 0.161D-06. It= 20 PL= 0.612D-06 DiagD=F ESCF= -1.370393 Diff= 0.650D-06 RMSDP= 0.131D-06. It= 21 PL= 0.230D-06 DiagD=F ESCF= -1.370393 Diff=-0.149D-09 RMSDP= 0.138D-06. It= 22 PL= 0.177D-06 DiagD=F ESCF= -1.370393 Diff=-0.311D-09 RMSDP= 0.566D-07. Energy= -0.050361992911 NIter= 23. Dipole moment= 2.066003 -0.015539 -0.701547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028042 -0.001626394 0.002370969 2 6 0.000639064 0.000338187 -0.002087616 3 6 -0.000215650 0.000417970 0.001406823 4 6 -0.001504893 -0.000402735 0.000003824 5 6 -0.000471439 0.000338144 0.000134418 6 6 -0.000433176 0.000342142 -0.000970707 7 1 -0.000014591 -0.000017421 -0.000206079 8 1 0.001218647 0.000905405 -0.000771179 9 1 0.000007266 -0.000155678 0.000788451 10 1 0.000024949 -0.000028743 0.000029883 11 1 -0.000353730 0.000401834 0.000794381 12 1 0.000189119 0.000395834 -0.000836066 13 1 -0.000068207 -0.000040821 0.000001490 14 1 0.000092386 0.000096173 -0.000007109 15 6 -0.000112114 -0.000780891 -0.000638581 16 6 -0.000671873 -0.001290480 0.000441414 17 8 0.001090594 -0.000316609 0.000282875 18 1 0.001002638 0.000909367 0.000530225 19 1 0.000120567 0.000642789 0.000390521 20 6 -0.000099768 0.000766785 -0.000831581 21 8 -0.000162770 -0.000114178 0.000208523 22 6 -0.000445456 -0.000792474 -0.001004613 23 8 0.000196479 0.000011795 -0.000030263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002370969 RMS 0.000716818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001937825 RMS 0.000420979 Search for a saddle point. Step number 34 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 Eigenvalues --- -0.10859 0.00240 0.00879 0.01056 0.01484 Eigenvalues --- 0.01825 0.02191 0.02461 0.02820 0.02884 Eigenvalues --- 0.03185 0.03272 0.03503 0.03974 0.04179 Eigenvalues --- 0.04736 0.05373 0.06388 0.06900 0.07579 Eigenvalues --- 0.08468 0.08932 0.09125 0.09718 0.10528 Eigenvalues --- 0.10784 0.11307 0.11714 0.12741 0.13536 Eigenvalues --- 0.15153 0.17163 0.20196 0.20788 0.21536 Eigenvalues --- 0.23758 0.28169 0.29428 0.31339 0.31947 Eigenvalues --- 0.32567 0.32962 0.34079 0.35147 0.35783 Eigenvalues --- 0.36042 0.37089 0.37325 0.38510 0.39439 Eigenvalues --- 0.40987 0.42691 0.43693 0.48478 0.55035 Eigenvalues --- 0.63493 0.64547 0.72893 0.81615 0.96851 Eigenvalues --- 1.19178 1.20520 2.893421000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16863 0.14216 0.00411 -0.10004 0.15633 R6 R7 R8 R9 R10 1 -0.00453 -0.14523 0.04052 0.00963 -0.02223 R11 R12 R13 R14 R15 1 0.00482 -0.00115 0.01539 0.00467 -0.00320 R16 R17 R18 R19 R20 1 0.00140 -0.07992 0.20555 0.03850 -0.02216 R21 R22 R23 R24 R25 1 -0.00679 0.00967 -0.00955 -0.00072 0.00385 R26 A1 A2 A3 A4 1 0.00692 -0.00236 0.01379 0.03778 -0.01698 A5 A6 A7 A8 A9 1 -0.14856 0.06297 -0.06578 0.04263 0.01048 A10 A11 A12 A13 A14 1 -0.04756 -0.03955 -0.01378 -0.02642 0.01611 A15 A16 A17 A18 A19 1 0.02261 -0.01748 0.03464 -0.02827 -0.04647 A20 A21 A22 A23 A24 1 -0.01924 0.03560 0.00911 0.02339 0.00221 A25 A26 A27 A28 A29 1 -0.03861 -0.04147 0.01963 0.00870 -0.01748 A30 A31 A32 A33 A34 1 -0.04323 -0.09320 -0.04571 -0.00801 0.02567 A35 A36 A37 A38 A39 1 -0.07715 0.02094 -0.01105 -0.00997 0.01574 A40 A41 D1 D2 D3 1 -0.00110 -0.01472 0.00357 -0.06908 0.04744 D4 D5 D6 D7 D8 1 -0.02521 0.15447 0.08182 0.20592 0.03105 D9 D10 D11 D12 D13 1 0.16480 -0.01007 0.17660 0.00172 0.07641 D14 D15 D16 D17 D18 1 0.10283 0.11955 -0.22288 0.05075 -0.15341 D19 D20 D21 D22 D23 1 0.12022 0.23913 0.20891 0.19644 -0.02735 D24 D25 D26 D27 D28 1 -0.05757 -0.07005 -0.03576 -0.07244 -0.06016 D29 D30 D31 D32 D33 1 -0.02406 -0.06074 -0.04846 -0.00002 -0.03670 D34 D35 D36 D37 D38 1 -0.02442 -0.17021 0.00946 -0.11788 0.06179 D39 D40 D41 D42 D43 1 -0.13832 0.04135 -0.08845 0.20295 -0.20996 D44 D45 D46 D47 D48 1 0.08144 0.03748 0.16488 -0.03881 -0.00993 D49 D50 D51 D52 D53 1 -0.13521 -0.10633 -0.09891 -0.11288 0.20445 D54 D55 D56 D57 D58 1 0.19048 0.07476 0.08582 -0.02381 -0.04660 RFO step: Lambda0=8.200844843D-06 Lambda=-1.24944730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732539 RMS(Int)= 0.00003001 Iteration 2 RMS(Cart)= 0.00004831 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63833 0.00097 0.00000 0.00245 0.00245 2.64077 R2 2.63441 -0.00087 0.00000 0.00049 0.00048 2.63489 R3 2.07818 -0.00017 0.00000 -0.00015 -0.00015 2.07803 R4 4.99630 0.00084 0.00000 0.00435 0.00434 5.00064 R5 2.63565 -0.00027 0.00000 0.00101 0.00102 2.63667 R6 2.07743 0.00018 0.00000 0.00012 0.00012 2.07755 R7 5.01009 -0.00059 0.00000 -0.00107 -0.00107 5.00903 R8 2.81801 -0.00081 0.00000 -0.00253 -0.00252 2.81549 R9 2.08290 0.00003 0.00000 -0.00002 -0.00002 2.08288 R10 2.87640 0.00029 0.00000 -0.00072 -0.00072 2.87568 R11 2.11889 0.00194 0.00000 0.00203 0.00203 2.12091 R12 2.12835 0.00001 0.00000 0.00022 0.00022 2.12857 R13 2.81349 0.00034 0.00000 0.00064 0.00063 2.81412 R14 2.12448 -0.00009 0.00000 -0.00040 -0.00040 2.12408 R15 2.12779 0.00003 0.00000 0.00019 0.00019 2.12798 R16 2.08275 0.00003 0.00000 0.00009 0.00009 2.08284 R17 5.21987 0.00099 0.00000 0.04550 0.04550 5.26537 R18 2.66485 -0.00021 0.00000 -0.00020 -0.00020 2.66465 R19 2.06774 -0.00131 0.00000 -0.00329 -0.00329 2.06445 R20 2.81108 0.00019 0.00000 0.00106 0.00106 2.81214 R21 2.06462 0.00018 0.00000 0.00086 0.00086 2.06548 R22 2.81201 0.00010 0.00000 -0.00033 -0.00032 2.81169 R23 2.66160 0.00048 0.00000 0.00139 0.00139 2.66299 R24 2.66354 0.00065 0.00000 0.00103 0.00103 2.66458 R25 2.30663 -0.00018 0.00000 -0.00014 -0.00014 2.30649 R26 2.30662 0.00008 0.00000 -0.00019 -0.00019 2.30644 A1 2.06361 0.00012 0.00000 -0.00104 -0.00107 2.06254 A2 2.10591 -0.00063 0.00000 -0.00231 -0.00232 2.10359 A3 1.81379 -0.00009 0.00000 -0.00306 -0.00307 1.81072 A4 2.10404 0.00046 0.00000 0.00199 0.00198 2.10602 A5 1.14775 -0.00024 0.00000 -0.00180 -0.00179 1.14595 A6 1.61937 0.00023 0.00000 -0.00308 -0.00308 1.61628 A7 2.06005 -0.00005 0.00000 -0.00154 -0.00156 2.05849 A8 2.09843 0.00027 0.00000 0.00405 0.00404 2.10246 A9 2.10840 -0.00020 0.00000 -0.00083 -0.00084 2.10756 A10 2.08359 -0.00001 0.00000 -0.00067 -0.00067 2.08292 A11 2.10416 0.00005 0.00000 0.00055 0.00054 2.10470 A12 2.02023 0.00008 0.00000 0.00285 0.00284 2.02307 A13 1.98200 0.00033 0.00000 0.00133 0.00132 1.98331 A14 1.92914 -0.00036 0.00000 -0.00088 -0.00087 1.92827 A15 1.86999 -0.00025 0.00000 0.00019 0.00019 1.87017 A16 1.91610 0.00008 0.00000 -0.00015 -0.00014 1.91595 A17 1.90448 -0.00011 0.00000 0.00041 0.00041 1.90490 A18 1.85728 0.00031 0.00000 -0.00103 -0.00103 1.85626 A19 1.98010 -0.00012 0.00000 -0.00174 -0.00176 1.97834 A20 1.91892 0.00004 0.00000 0.00115 0.00117 1.92009 A21 1.90551 0.00015 0.00000 -0.00031 -0.00031 1.90520 A22 1.92350 -0.00004 0.00000 0.00162 0.00162 1.92512 A23 1.87571 0.00022 0.00000 -0.00071 -0.00070 1.87501 A24 1.85536 -0.00025 0.00000 0.00003 0.00003 1.85538 A25 2.09579 -0.00017 0.00000 -0.00436 -0.00441 2.09138 A26 2.10195 -0.00001 0.00000 -0.00078 -0.00078 2.10117 A27 2.02259 0.00019 0.00000 0.00161 0.00160 2.02420 A28 2.20107 0.00059 0.00000 -0.00199 -0.00199 2.19908 A29 1.86663 0.00002 0.00000 0.00032 0.00032 1.86694 A30 2.10538 -0.00051 0.00000 -0.00016 -0.00017 2.10522 A31 2.19133 0.00066 0.00000 0.00119 0.00119 2.19251 A32 1.86775 0.00022 0.00000 0.00014 0.00013 1.86789 A33 2.10741 -0.00079 0.00000 -0.00287 -0.00287 2.10454 A34 1.88436 -0.00026 0.00000 -0.00046 -0.00047 1.88389 A35 1.35527 0.00044 0.00000 -0.00016 -0.00017 1.35510 A36 1.90265 -0.00001 0.00000 0.00038 0.00037 1.90303 A37 2.35375 -0.00006 0.00000 -0.00026 -0.00026 2.35349 A38 2.02676 0.00007 0.00000 -0.00011 -0.00011 2.02665 A39 1.90323 0.00003 0.00000 -0.00024 -0.00025 1.90298 A40 2.35341 0.00019 0.00000 0.00084 0.00084 2.35425 A41 2.02654 -0.00021 0.00000 -0.00060 -0.00059 2.02595 D1 0.00325 0.00005 0.00000 -0.00885 -0.00885 -0.00561 D2 2.95337 0.00020 0.00000 0.00079 0.00081 2.95417 D3 -2.99057 0.00038 0.00000 0.00138 0.00137 -2.98920 D4 -0.04045 0.00053 0.00000 0.01103 0.01103 -0.02942 D5 -1.21320 0.00037 0.00000 -0.00527 -0.00527 -1.21847 D6 1.73692 0.00051 0.00000 0.00438 0.00439 1.74131 D7 0.58675 -0.00006 0.00000 0.01619 0.01618 0.60294 D8 -2.94350 0.00002 0.00000 0.00606 0.00607 -2.93743 D9 -2.70245 -0.00049 0.00000 0.00558 0.00557 -2.69688 D10 0.05048 -0.00041 0.00000 -0.00454 -0.00454 0.04594 D11 2.21532 -0.00035 0.00000 0.01200 0.01200 2.22732 D12 -1.31494 -0.00027 0.00000 0.00188 0.00189 -1.31305 D13 0.96663 0.00099 0.00000 0.00878 0.00877 0.97540 D14 -1.04085 0.00083 0.00000 0.00887 0.00888 -1.03198 D15 3.10555 0.00038 0.00000 0.00468 0.00469 3.11023 D16 -0.60874 0.00015 0.00000 0.00100 0.00099 -0.60775 D17 2.95688 -0.00018 0.00000 -0.00701 -0.00701 2.94987 D18 2.72547 -0.00004 0.00000 -0.00926 -0.00925 2.71622 D19 0.00790 -0.00037 0.00000 -0.01727 -0.01725 -0.00936 D20 0.60164 -0.00045 0.00000 -0.00008 -0.00008 0.60156 D21 2.76394 -0.00039 0.00000 0.00004 0.00004 2.76398 D22 -1.50252 -0.00034 0.00000 -0.00153 -0.00153 -1.50405 D23 -2.94422 -0.00015 0.00000 0.00706 0.00707 -2.93716 D24 -0.78192 -0.00008 0.00000 0.00718 0.00718 -0.77474 D25 1.23481 -0.00004 0.00000 0.00560 0.00561 1.24042 D26 -0.03686 0.00046 0.00000 0.00715 0.00716 -0.02970 D27 2.12590 0.00035 0.00000 0.00890 0.00890 2.13480 D28 -2.12820 0.00016 0.00000 0.00941 0.00941 -2.11879 D29 -2.20624 0.00064 0.00000 0.00745 0.00745 -2.19879 D30 -0.04348 0.00053 0.00000 0.00919 0.00919 -0.03429 D31 1.98561 0.00034 0.00000 0.00970 0.00970 1.99531 D32 2.04772 0.00028 0.00000 0.00853 0.00853 2.05626 D33 -2.07270 0.00017 0.00000 0.01027 0.01027 -2.06243 D34 -0.04361 -0.00002 0.00000 0.01078 0.01078 -0.03283 D35 -0.54226 -0.00028 0.00000 -0.01520 -0.01520 -0.55745 D36 2.97101 -0.00032 0.00000 -0.00508 -0.00507 2.96594 D37 -2.70253 -0.00021 0.00000 -0.01669 -0.01668 -2.71921 D38 0.81074 -0.00025 0.00000 -0.00657 -0.00656 0.80418 D39 1.56596 -0.00002 0.00000 -0.01717 -0.01717 1.54879 D40 -1.20395 -0.00006 0.00000 -0.00705 -0.00705 -1.21100 D41 -0.01309 -0.00026 0.00000 0.00110 0.00110 -0.01199 D42 -2.65107 -0.00017 0.00000 0.00511 0.00511 -2.64596 D43 2.63702 -0.00026 0.00000 -0.00260 -0.00260 2.63442 D44 -0.00096 -0.00018 0.00000 0.00140 0.00140 0.00045 D45 -1.42048 0.00066 0.00000 -0.00144 -0.00144 -1.42191 D46 2.27340 0.00047 0.00000 0.00271 0.00271 2.27610 D47 0.01084 0.00033 0.00000 -0.00545 -0.00546 0.00539 D48 -3.12704 -0.00013 0.00000 -0.00432 -0.00432 -3.13137 D49 2.69341 0.00069 0.00000 -0.00955 -0.00955 2.68386 D50 -0.44448 0.00023 0.00000 -0.00841 -0.00841 -0.45290 D51 -0.00923 -0.00003 0.00000 0.00308 0.00308 -0.00614 D52 3.12478 0.00035 0.00000 0.00382 0.00382 3.12860 D53 -2.67639 -0.00044 0.00000 0.00550 0.00550 -2.67089 D54 0.45761 -0.00005 0.00000 0.00624 0.00624 0.46385 D55 0.01602 0.00024 0.00000 -0.00651 -0.00651 0.00951 D56 -3.11958 -0.00007 0.00000 -0.00709 -0.00709 -3.12667 D57 -0.01663 -0.00035 0.00000 0.00740 0.00739 -0.00924 D58 3.12204 0.00001 0.00000 0.00650 0.00650 3.12854 Item Value Threshold Converged? Maximum Force 0.001938 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.030955 0.001800 NO RMS Displacement 0.007325 0.001200 NO Predicted change in Energy=-5.874060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298854 -0.638324 -0.345828 2 6 0 -1.301485 0.752089 -0.485743 3 6 0 -0.093007 1.428549 -0.316181 4 6 0 0.889190 0.928479 0.686317 5 6 0 0.907496 -0.587361 0.818952 6 6 0 -0.090029 -1.268179 -0.052287 7 1 0 -0.002406 2.492309 -0.590177 8 1 0 1.920171 1.301091 0.445728 9 1 0 1.939955 -0.979369 0.609748 10 1 0 -0.001095 -2.364523 -0.122597 11 1 0 -2.184373 1.270260 -0.886582 12 1 0 -2.189080 -1.227856 -0.608836 13 1 0 0.672512 -0.868040 1.883872 14 1 0 0.611327 1.382774 1.678874 15 6 0 0.745762 -0.793323 -2.005362 16 6 0 0.745505 0.610687 -2.135972 17 8 0 2.973992 -0.059282 -1.745705 18 1 0 0.035632 -1.481516 -2.469664 19 1 0 0.037806 1.194650 -2.729948 20 6 0 2.153835 1.063263 -1.976050 21 8 0 2.719203 2.144524 -2.006919 22 6 0 2.154794 -1.206788 -1.764154 23 8 0 2.721983 -2.273750 -1.592280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397437 0.000000 3 C 2.393096 1.395266 0.000000 4 C 2.882314 2.490762 1.489894 0.000000 5 C 2.495454 2.894123 2.520600 1.521742 0.000000 6 C 1.394325 2.395201 2.709610 2.515892 1.489170 7 H 3.397256 2.174139 1.102211 2.206795 3.506841 8 H 3.840575 3.398251 2.156302 1.122339 2.175100 9 H 3.394012 3.834707 3.284562 2.179416 1.124014 10 H 2.171122 3.396492 3.799121 3.505826 2.206889 11 H 2.172384 1.099393 2.173528 3.469527 3.989894 12 H 1.099647 2.173283 3.396418 3.975293 3.469524 13 H 2.985065 3.483756 3.271173 2.169924 1.126079 14 H 3.439920 2.956718 2.116230 1.126393 2.169935 15 C 2.637903 2.981402 2.914374 3.198485 2.836428 16 C 2.990660 2.633138 2.164171 2.843757 3.192669 17 O 4.533449 4.530510 3.696439 3.352134 3.335676 18 H 2.646225 3.273043 3.622501 4.061632 3.517762 19 H 3.290970 2.650664 2.428599 3.530803 4.065294 20 C 4.180201 3.775854 2.817250 2.950541 3.477061 21 O 5.162194 4.518715 3.358533 3.475807 4.327935 22 C 3.776571 4.173415 3.754229 3.487969 2.934600 23 O 4.516126 5.154456 4.822822 4.336521 3.456922 6 7 8 9 10 6 C 0.000000 7 H 3.799773 0.000000 8 H 3.300011 2.487650 0.000000 9 H 2.154655 4.155134 2.286436 0.000000 10 H 1.102190 4.879288 4.177438 2.494526 0.000000 11 H 3.394996 2.518380 4.315470 4.930508 4.308367 12 H 2.171955 4.315266 4.938991 4.312265 2.513110 13 H 2.119031 4.227101 2.886181 1.800610 2.592128 14 H 3.242896 2.599294 1.800109 2.913417 4.202689 15 C 2.176818 3.654844 3.431275 2.880887 2.563449 16 C 2.927456 2.547421 2.919190 3.390275 3.669192 17 O 3.703690 4.087151 2.786311 2.732023 4.098751 18 H 2.430024 4.396044 4.449033 3.655322 2.507943 19 H 3.640294 2.502830 3.693176 4.415665 4.412200 20 C 3.764493 2.934654 2.444620 3.302187 4.452946 21 O 4.833106 3.087924 2.713910 4.148840 5.593049 22 C 2.823737 4.440164 3.350833 2.394428 2.946680 23 O 3.360084 5.580487 4.192359 2.671314 3.095701 11 12 13 14 15 11 H 0.000000 12 H 2.513513 0.000000 13 H 4.517691 3.812056 0.000000 14 H 3.796072 4.459966 2.260959 0.000000 15 C 3.754429 3.279086 3.890641 4.281012 0.000000 16 C 3.252722 3.784729 4.283819 3.894505 1.410072 17 O 5.395785 5.414365 4.373183 4.403346 2.360348 18 H 3.873867 2.911421 4.442437 5.074047 1.092461 19 H 2.888217 3.914930 5.093612 4.449947 2.231203 20 C 4.477704 5.097000 4.563249 3.979935 2.330329 21 O 5.105345 6.117093 5.329422 4.313754 3.539126 22 C 5.072896 4.494936 3.952215 4.576305 1.488121 23 O 6.093468 5.116601 4.273170 5.340926 2.503548 16 17 18 19 20 16 C 0.000000 17 O 2.359516 0.000000 18 H 2.234409 3.343773 0.000000 19 H 1.093004 3.340997 2.688795 0.000000 20 C 1.487881 1.409192 3.347586 2.250156 0.000000 21 O 2.502957 2.233810 4.534738 2.935118 1.220541 22 C 2.329712 1.410034 2.250348 3.343846 2.279919 23 O 3.538650 2.234037 2.934948 4.530883 3.406718 21 22 23 21 O 0.000000 22 C 3.407166 0.000000 23 O 4.437688 1.220513 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308287 0.692215 -0.659451 2 6 0 2.299970 -0.705184 -0.665557 3 6 0 1.358358 -1.356889 0.131573 4 6 0 0.972472 -0.760521 1.441237 5 6 0 0.958352 0.761153 1.438218 6 6 0 1.372682 1.352680 0.135893 7 1 0 1.189628 -2.441136 0.027617 8 1 0 -0.027853 -1.148902 1.770108 9 1 0 -0.059717 1.136977 1.730960 10 1 0 1.215190 2.438085 0.026734 11 1 0 2.894497 -1.262876 -1.403244 12 1 0 2.930558 1.250209 -1.374046 13 1 0 1.672446 1.138934 2.222695 14 1 0 1.719092 -1.121462 2.203498 15 6 0 -0.291287 0.701555 -1.107401 16 6 0 -0.296553 -0.708501 -1.103134 17 8 0 -2.074743 0.005957 0.273422 18 1 0 0.071498 1.339858 -1.916367 19 1 0 0.053597 -1.348877 -1.916750 20 6 0 -1.426291 -1.137220 -0.234986 21 8 0 -1.888909 -2.213840 0.106473 22 6 0 -1.417899 1.142676 -0.240992 23 8 0 -1.872283 2.223807 0.097153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191048 0.8828125 0.6769810 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.8638212905 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.531936 Diff= 0.820D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.387601 Diff=-0.129D+02 RMSDP= 0.518D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.274832 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.337D-02 DiagD=F ESCF= -1.409890 Diff=-0.135D+00 RMSDP= 0.292D-03. It= 5 PL= 0.157D-02 DiagD=F ESCF= -1.371820 Diff= 0.381D-01 RMSDP= 0.117D-03. It= 6 PL= 0.669D-03 DiagD=F ESCF= -1.372170 Diff=-0.351D-03 RMSDP= 0.110D-03. It= 7 PL= 0.714D-04 DiagD=F ESCF= -1.372368 Diff=-0.197D-03 RMSDP= 0.120D-04. It= 8 PL= 0.317D-04 DiagD=F ESCF= -1.372279 Diff= 0.886D-04 RMSDP= 0.824D-05. It= 9 PL= 0.188D-04 DiagD=F ESCF= -1.372280 Diff=-0.110D-05 RMSDP= 0.123D-04. It= 10 PL= 0.831D-05 DiagD=F ESCF= -1.372282 Diff=-0.171D-05 RMSDP= 0.301D-05. It= 11 PL= 0.711D-05 DiagD=F ESCF= -1.372281 Diff= 0.563D-06 RMSDP= 0.228D-05. 3-point extrapolation. It= 12 PL= 0.515D-05 DiagD=F ESCF= -1.372281 Diff=-0.818D-07 RMSDP= 0.619D-05. It= 13 PL= 0.207D-04 DiagD=F ESCF= -1.372281 Diff=-0.324D-07 RMSDP= 0.261D-05. It= 14 PL= 0.552D-05 DiagD=F ESCF= -1.372281 Diff= 0.657D-07 RMSDP= 0.197D-05. It= 15 PL= 0.423D-05 DiagD=F ESCF= -1.372281 Diff=-0.611D-07 RMSDP= 0.599D-05. It= 16 PL= 0.449D-06 DiagD=F ESCF= -1.372282 Diff=-0.323D-06 RMSDP= 0.776D-07. It= 17 PL= 0.583D-06 DiagD=F ESCF= -1.372282 Diff= 0.240D-06 RMSDP= 0.557D-07. Energy= -0.050431404682 NIter= 18. Dipole moment= 2.071782 -0.006739 -0.703428 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000530663 0.000674555 0.000674830 2 6 0.000773391 -0.000948307 -0.000891492 3 6 -0.000560288 0.000023153 -0.000028315 4 6 -0.000023533 0.000146381 0.000393530 5 6 -0.000431180 0.000050087 -0.000186537 6 6 -0.000267380 -0.000175812 -0.000608664 7 1 -0.000112543 0.000036425 0.000149985 8 1 0.000726643 0.000678497 -0.000708175 9 1 0.000004705 -0.000142201 0.000296693 10 1 0.000076081 -0.000046013 0.000234485 11 1 -0.000217942 -0.000036952 0.000569404 12 1 0.000190929 0.000255893 -0.000597142 13 1 -0.000032985 -0.000079446 -0.000043248 14 1 0.000095565 0.000028168 -0.000007914 15 6 0.000565170 -0.000413609 0.000773314 16 6 -0.000745124 -0.000254409 0.000263677 17 8 0.000111154 -0.000219080 0.000491665 18 1 0.000195066 -0.000013784 0.000079351 19 1 0.000231778 0.000319023 0.000408694 20 6 0.000176030 0.000183939 -0.000493500 21 8 -0.000049860 -0.000047023 0.000168843 22 6 -0.000221997 -0.000006923 -0.000966746 23 8 0.000046984 -0.000012562 0.000027263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966746 RMS 0.000399211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001198032 RMS 0.000353531 Search for a saddle point. Step number 35 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 Eigenvalues --- -0.10896 0.00192 0.00858 0.01062 0.01584 Eigenvalues --- 0.01807 0.02151 0.02434 0.02795 0.02880 Eigenvalues --- 0.03179 0.03260 0.03494 0.03972 0.04193 Eigenvalues --- 0.04736 0.05370 0.06397 0.06830 0.07580 Eigenvalues --- 0.08465 0.08931 0.09133 0.09720 0.10542 Eigenvalues --- 0.10743 0.11211 0.11700 0.12692 0.13530 Eigenvalues --- 0.15131 0.17155 0.20197 0.20778 0.21505 Eigenvalues --- 0.23792 0.28209 0.29405 0.31339 0.31964 Eigenvalues --- 0.32557 0.32958 0.34079 0.35154 0.35781 Eigenvalues --- 0.36040 0.37082 0.37321 0.38512 0.39442 Eigenvalues --- 0.40979 0.42684 0.43659 0.48384 0.55033 Eigenvalues --- 0.63432 0.64501 0.72890 0.81585 0.96843 Eigenvalues --- 1.19177 1.20519 2.890711000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.16956 0.14204 0.00384 -0.10651 0.15607 R6 R7 R8 R9 R10 1 -0.00462 -0.14329 0.04050 0.00954 -0.02155 R11 R12 R13 R14 R15 1 0.00641 -0.00120 0.01586 0.00455 -0.00316 R16 R17 R18 R19 R20 1 0.00147 -0.05307 0.20565 0.03847 -0.02235 R21 R22 R23 R24 R25 1 -0.00677 0.00986 -0.00890 -0.00082 0.00376 R26 A1 A2 A3 A4 1 0.00691 -0.00378 0.01380 0.03690 -0.01622 A5 A6 A7 A8 A9 1 -0.14729 0.06170 -0.06538 0.04287 0.01077 A10 A11 A12 A13 A14 1 -0.04696 -0.03862 -0.01274 -0.02838 0.01652 A15 A16 A17 A18 A19 1 0.02331 -0.01556 0.03444 -0.02916 -0.04622 A20 A21 A22 A23 A24 1 -0.01817 0.03485 0.00909 0.02265 0.00243 A25 A26 A27 A28 A29 1 -0.04076 -0.04098 0.01883 0.00874 -0.01723 A30 A31 A32 A33 A34 1 -0.04442 -0.09217 -0.04594 -0.00981 0.02557 A35 A36 A37 A38 A39 1 -0.07520 0.02119 -0.01093 -0.01032 0.01586 A40 A41 D1 D2 D3 1 -0.00127 -0.01470 0.00203 -0.06913 0.04757 D4 D5 D6 D7 D8 1 -0.02359 0.15186 0.08070 0.20847 0.03218 D9 D10 D11 D12 D13 1 0.16570 -0.01060 0.17933 0.00303 0.08075 D14 D15 D16 D17 D18 1 0.10778 0.12258 -0.22266 0.04896 -0.15474 D19 D20 D21 D22 D23 1 0.11687 0.23839 0.20957 0.19661 -0.02643 D24 D25 D26 D27 D28 1 -0.05525 -0.06821 -0.03371 -0.06950 -0.05674 D29 D30 D31 D32 D33 1 -0.02257 -0.05836 -0.04560 0.00160 -0.03419 D34 D35 D36 D37 D38 1 -0.02143 -0.17269 0.00863 -0.12182 0.05951 D39 D40 D41 D42 D43 1 -0.14212 0.03920 -0.08867 0.20346 -0.21133 D44 D45 D46 D47 D48 1 0.08079 0.03701 0.16520 -0.03936 -0.01106 D49 D50 D51 D52 D53 1 -0.13648 -0.10818 -0.09724 -0.11050 0.20519 D54 D55 D56 D57 D58 1 0.19194 0.07257 0.08308 -0.02198 -0.04428 RFO step: Lambda0=6.854815405D-07 Lambda=-4.49089994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492754 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64077 -0.00090 0.00000 -0.00130 -0.00130 2.63947 R2 2.63489 -0.00024 0.00000 -0.00048 -0.00048 2.63441 R3 2.07803 -0.00015 0.00000 -0.00011 -0.00011 2.07792 R4 5.00064 -0.00001 0.00000 -0.00328 -0.00328 4.99736 R5 2.63667 -0.00036 0.00000 -0.00087 -0.00087 2.63580 R6 2.07755 -0.00005 0.00000 -0.00012 -0.00012 2.07743 R7 5.00903 -0.00046 0.00000 -0.00095 -0.00095 5.00808 R8 2.81549 -0.00009 0.00000 0.00047 0.00047 2.81596 R9 2.08288 -0.00001 0.00000 -0.00022 -0.00022 2.08266 R10 2.87568 0.00071 0.00000 0.00097 0.00097 2.87664 R11 2.12091 0.00109 0.00000 0.00065 0.00065 2.12156 R12 2.12857 -0.00002 0.00000 -0.00010 -0.00010 2.12847 R13 2.81412 0.00033 0.00000 0.00010 0.00010 2.81422 R14 2.12408 0.00000 0.00000 -0.00008 -0.00008 2.12399 R15 2.12798 -0.00001 0.00000 0.00006 0.00006 2.12804 R16 2.08284 0.00004 0.00000 -0.00001 -0.00001 2.08283 R17 5.26537 0.00012 0.00000 0.01711 0.01711 5.28247 R18 2.66465 0.00026 0.00000 -0.00017 -0.00017 2.66448 R19 2.06445 0.00016 0.00000 0.00178 0.00178 2.06623 R20 2.81214 -0.00020 0.00000 -0.00006 -0.00006 2.81209 R21 2.06548 -0.00010 0.00000 -0.00007 -0.00007 2.06541 R22 2.81169 0.00021 0.00000 0.00048 0.00048 2.81217 R23 2.66299 0.00007 0.00000 0.00025 0.00025 2.66324 R24 2.66458 -0.00012 0.00000 -0.00046 -0.00046 2.66412 R25 2.30649 -0.00007 0.00000 -0.00006 -0.00006 2.30643 R26 2.30644 0.00004 0.00000 0.00005 0.00005 2.30648 A1 2.06254 0.00007 0.00000 -0.00117 -0.00118 2.06137 A2 2.10359 -0.00054 0.00000 -0.00087 -0.00088 2.10272 A3 1.81072 0.00030 0.00000 0.00101 0.00101 1.81173 A4 2.10602 0.00042 0.00000 0.00161 0.00161 2.10762 A5 1.14595 -0.00081 0.00000 -0.00064 -0.00064 1.14531 A6 1.61628 0.00037 0.00000 -0.00246 -0.00246 1.61383 A7 2.05849 0.00047 0.00000 0.00229 0.00228 2.06077 A8 2.10246 -0.00031 0.00000 -0.00066 -0.00067 2.10180 A9 2.10756 -0.00015 0.00000 -0.00078 -0.00079 2.10677 A10 2.08292 0.00015 0.00000 0.00136 0.00136 2.08428 A11 2.10470 -0.00004 0.00000 -0.00049 -0.00049 2.10421 A12 2.02307 -0.00007 0.00000 -0.00035 -0.00035 2.02272 A13 1.98331 -0.00043 0.00000 -0.00170 -0.00171 1.98161 A14 1.92827 -0.00024 0.00000 0.00001 0.00001 1.92828 A15 1.87017 0.00011 0.00000 0.00102 0.00102 1.87119 A16 1.91595 0.00064 0.00000 0.00264 0.00264 1.91859 A17 1.90490 -0.00007 0.00000 -0.00094 -0.00094 1.90396 A18 1.85626 0.00000 0.00000 -0.00108 -0.00108 1.85518 A19 1.97834 0.00014 0.00000 0.00162 0.00161 1.97995 A20 1.92009 0.00010 0.00000 0.00097 0.00097 1.92106 A21 1.90520 -0.00002 0.00000 -0.00086 -0.00085 1.90434 A22 1.92512 -0.00016 0.00000 -0.00099 -0.00098 1.92414 A23 1.87501 0.00002 0.00000 -0.00152 -0.00151 1.87349 A24 1.85538 -0.00009 0.00000 0.00065 0.00065 1.85603 A25 2.09138 -0.00018 0.00000 -0.00130 -0.00130 2.09007 A26 2.10117 0.00021 0.00000 0.00206 0.00206 2.10323 A27 2.02420 0.00002 0.00000 -0.00109 -0.00108 2.02312 A28 2.19908 0.00099 0.00000 0.00094 0.00094 2.20002 A29 1.86694 -0.00002 0.00000 0.00007 0.00007 1.86701 A30 2.10522 -0.00095 0.00000 -0.00209 -0.00209 2.10313 A31 2.19251 0.00063 0.00000 0.00215 0.00215 2.19466 A32 1.86789 -0.00015 0.00000 -0.00027 -0.00027 1.86761 A33 2.10454 -0.00048 0.00000 -0.00305 -0.00305 2.10149 A34 1.88389 -0.00008 0.00000 -0.00027 -0.00027 1.88362 A35 1.35510 0.00003 0.00000 0.00179 0.00179 1.35689 A36 1.90303 0.00005 0.00000 0.00015 0.00015 1.90317 A37 2.35349 -0.00002 0.00000 0.00002 0.00002 2.35351 A38 2.02665 -0.00003 0.00000 -0.00017 -0.00016 2.02649 A39 1.90298 0.00020 0.00000 0.00037 0.00036 1.90334 A40 2.35425 -0.00006 0.00000 -0.00049 -0.00049 2.35376 A41 2.02595 -0.00014 0.00000 0.00013 0.00013 2.02608 D1 -0.00561 -0.00005 0.00000 0.00009 0.00009 -0.00551 D2 2.95417 0.00001 0.00000 0.00519 0.00520 2.95937 D3 -2.98920 0.00027 0.00000 0.00307 0.00307 -2.98614 D4 -0.02942 0.00033 0.00000 0.00817 0.00817 -0.02125 D5 -1.21847 0.00072 0.00000 0.00041 0.00041 -1.21806 D6 1.74131 0.00078 0.00000 0.00551 0.00551 1.74682 D7 0.60294 -0.00018 0.00000 0.00122 0.00121 0.60415 D8 -2.93743 -0.00004 0.00000 0.00005 0.00004 -2.93738 D9 -2.69688 -0.00059 0.00000 -0.00200 -0.00200 -2.69888 D10 0.04594 -0.00044 0.00000 -0.00317 -0.00317 0.04277 D11 2.22732 -0.00026 0.00000 0.00261 0.00261 2.22992 D12 -1.31305 -0.00011 0.00000 0.00144 0.00144 -1.31161 D13 0.97540 0.00111 0.00000 -0.00137 -0.00137 0.97404 D14 -1.03198 0.00120 0.00000 0.00035 0.00035 -1.03162 D15 3.11023 0.00072 0.00000 -0.00286 -0.00286 3.10738 D16 -0.60775 0.00011 0.00000 0.00263 0.00264 -0.60511 D17 2.94987 0.00000 0.00000 0.00127 0.00128 2.95114 D18 2.71622 0.00007 0.00000 -0.00250 -0.00250 2.71372 D19 -0.00936 -0.00004 0.00000 -0.00386 -0.00386 -0.01321 D20 0.60156 -0.00044 0.00000 -0.00839 -0.00839 0.59317 D21 2.76398 -0.00010 0.00000 -0.00616 -0.00616 2.75782 D22 -1.50405 -0.00017 0.00000 -0.00686 -0.00686 -1.51091 D23 -2.93716 -0.00033 0.00000 -0.00715 -0.00715 -2.94430 D24 -0.77474 0.00001 0.00000 -0.00492 -0.00492 -0.77966 D25 1.24042 -0.00006 0.00000 -0.00562 -0.00562 1.23480 D26 -0.02970 0.00022 0.00000 0.00920 0.00920 -0.02051 D27 2.13480 0.00018 0.00000 0.00983 0.00983 2.14463 D28 -2.11879 0.00011 0.00000 0.01067 0.01067 -2.10812 D29 -2.19879 0.00035 0.00000 0.00838 0.00839 -2.19040 D30 -0.03429 0.00032 0.00000 0.00902 0.00902 -0.02527 D31 1.99531 0.00025 0.00000 0.00986 0.00986 2.00517 D32 2.05626 0.00004 0.00000 0.00873 0.00873 2.06499 D33 -2.06243 0.00000 0.00000 0.00937 0.00937 -2.05306 D34 -0.03283 -0.00007 0.00000 0.01020 0.01020 -0.02262 D35 -0.55745 0.00012 0.00000 -0.00653 -0.00653 -0.56398 D36 2.96594 -0.00007 0.00000 -0.00611 -0.00612 2.95982 D37 -2.71921 0.00001 0.00000 -0.00824 -0.00823 -2.72744 D38 0.80418 -0.00018 0.00000 -0.00782 -0.00782 0.79637 D39 1.54879 0.00019 0.00000 -0.00764 -0.00764 1.54115 D40 -1.21100 0.00001 0.00000 -0.00722 -0.00723 -1.21823 D41 -0.01199 -0.00003 0.00000 0.00053 0.00053 -0.01146 D42 -2.64596 0.00015 0.00000 0.00391 0.00391 -2.64205 D43 2.63442 -0.00031 0.00000 -0.00233 -0.00234 2.63208 D44 0.00045 -0.00013 0.00000 0.00105 0.00105 0.00149 D45 -1.42191 0.00048 0.00000 0.00147 0.00148 -1.42044 D46 2.27610 0.00046 0.00000 0.00399 0.00399 2.28009 D47 0.00539 0.00021 0.00000 -0.00363 -0.00363 0.00176 D48 -3.13137 -0.00017 0.00000 -0.00566 -0.00566 -3.13703 D49 2.68386 0.00059 0.00000 -0.00532 -0.00531 2.67854 D50 -0.45290 0.00021 0.00000 -0.00735 -0.00734 -0.46024 D51 -0.00614 0.00001 0.00000 0.00186 0.00186 -0.00428 D52 3.12860 0.00022 0.00000 0.00274 0.00274 3.13134 D53 -2.67089 -0.00020 0.00000 0.00327 0.00327 -2.66762 D54 0.46385 0.00001 0.00000 0.00415 0.00415 0.46800 D55 0.00951 0.00012 0.00000 -0.00414 -0.00414 0.00538 D56 -3.12667 -0.00005 0.00000 -0.00483 -0.00483 -3.13150 D57 -0.00924 -0.00020 0.00000 0.00479 0.00479 -0.00444 D58 3.12854 0.00010 0.00000 0.00639 0.00639 3.13494 Item Value Threshold Converged? Maximum Force 0.001198 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.022481 0.001800 NO RMS Displacement 0.004927 0.001200 NO Predicted change in Energy=-2.214727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299577 -0.639961 -0.346530 2 6 0 -1.302346 0.749951 -0.484511 3 6 0 -0.096017 1.428956 -0.313593 4 6 0 0.889591 0.929822 0.686388 5 6 0 0.903661 -0.586347 0.821630 6 6 0 -0.090378 -1.268403 -0.052707 7 1 0 -0.008671 2.493386 -0.585573 8 1 0 1.920216 1.301729 0.441624 9 1 0 1.935990 -0.982062 0.619110 10 1 0 0.002283 -2.364400 -0.123570 11 1 0 -2.187033 1.268264 -0.881000 12 1 0 -2.188881 -1.228735 -0.614068 13 1 0 0.661041 -0.863849 1.885703 14 1 0 0.616712 1.385706 1.679538 15 6 0 0.747694 -0.792880 -2.003799 16 6 0 0.747669 0.611122 -2.133509 17 8 0 2.978348 -0.061294 -1.757601 18 1 0 0.036641 -1.481967 -2.467581 19 1 0 0.040201 1.197655 -2.725156 20 6 0 2.157461 1.062377 -1.980538 21 8 0 2.723336 2.143343 -2.011263 22 6 0 2.157428 -1.207365 -1.768702 23 8 0 2.723465 -2.274684 -1.595082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396748 0.000000 3 C 2.393754 1.394808 0.000000 4 C 2.885064 2.491575 1.490141 0.000000 5 C 2.494340 2.891050 2.519828 1.522254 0.000000 6 C 1.394071 2.393549 2.709952 2.517696 1.489221 7 H 3.397270 2.173332 1.102095 2.206692 3.506754 8 H 3.841668 3.398101 2.156788 1.122682 2.177756 9 H 3.393874 3.834667 3.288160 2.180545 1.123969 10 H 2.172151 3.395809 3.799384 3.506458 2.206209 11 H 2.171304 1.099328 2.172584 3.469418 3.986342 12 H 1.099587 2.172079 3.396127 3.978384 3.469540 13 H 2.979432 3.475220 3.266037 2.169758 1.126110 14 H 3.446802 2.961431 2.117174 1.126339 2.169640 15 C 2.638417 2.981817 2.916368 3.197647 2.837258 16 C 2.991608 2.634584 2.166276 2.841396 3.192352 17 O 4.541654 4.539077 3.709141 3.364269 3.351483 18 H 2.644486 3.272142 3.623635 4.061006 3.517495 19 H 3.290851 2.650163 2.426457 3.525881 4.062994 20 C 4.185576 3.782324 2.826880 2.955937 3.484602 21 O 5.167393 4.525332 3.367668 3.480313 4.334479 22 C 3.780927 4.177353 3.761057 3.493201 2.944048 23 O 4.518414 5.156447 4.827902 4.340168 3.464486 6 7 8 9 10 6 C 0.000000 7 H 3.800220 0.000000 8 H 3.300368 2.489133 0.000000 9 H 2.153949 4.160733 2.290732 0.000000 10 H 1.102187 4.879718 4.175933 2.490312 0.000000 11 H 3.393628 2.516637 4.315084 4.930884 4.308486 12 H 2.172651 4.313734 4.939879 4.312323 2.516252 13 H 2.117954 4.222173 2.891474 1.801035 2.592835 14 H 3.247298 2.597843 1.799613 2.910554 4.206188 15 C 2.176062 3.658278 3.426703 2.885738 2.561362 16 C 2.926546 2.551680 2.912578 3.395180 3.667313 17 O 3.712257 4.101502 2.795365 2.753739 4.102599 18 H 2.427624 4.398572 4.445255 3.658564 2.504847 19 H 3.638746 2.501824 3.684262 4.419196 4.411114 20 C 3.768534 2.947175 2.445494 3.314656 4.453754 21 O 4.836624 3.101448 2.714768 4.160160 5.593502 22 C 2.828603 4.448295 3.352218 2.408618 2.947854 23 O 3.362920 5.587321 4.193341 2.682095 3.094871 11 12 13 14 15 11 H 0.000000 12 H 2.511226 0.000000 13 H 4.506893 3.808418 0.000000 14 H 3.798833 4.468476 2.259417 0.000000 15 C 3.757875 3.277925 3.891115 4.281398 0.000000 16 C 3.257774 3.783794 4.282185 3.893130 1.409981 17 O 5.405305 5.419487 4.391774 4.414188 2.360434 18 H 3.876304 2.907332 4.441062 5.075295 1.093403 19 H 2.892486 3.913165 5.088739 4.446241 2.232293 20 C 4.486202 5.099717 4.571372 3.984295 2.330228 21 O 5.114194 6.119880 5.336910 4.316699 3.539014 22 C 5.078494 4.497114 3.963818 4.581286 1.488092 23 O 6.097162 5.117376 4.284847 5.344155 2.503290 16 17 18 19 20 16 C 0.000000 17 O 2.359953 0.000000 18 H 2.235662 3.343056 0.000000 19 H 1.092968 3.339734 2.691975 0.000000 20 C 1.488135 1.409323 3.347951 2.248454 0.000000 21 O 2.503179 2.233786 4.535353 2.933118 1.220511 22 C 2.329678 1.409791 2.249795 3.343886 2.279606 23 O 3.538580 2.233936 2.934055 4.531458 3.406598 21 22 23 21 O 0.000000 22 C 3.406807 0.000000 23 O 4.437586 1.220537 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.309109 0.693217 -0.662934 2 6 0 2.301306 -0.703497 -0.668692 3 6 0 1.363410 -1.357971 0.129746 4 6 0 0.975750 -0.763762 1.440150 5 6 0 0.967149 0.758467 1.438641 6 6 0 1.374940 1.351951 0.135084 7 1 0 1.197950 -2.442558 0.025313 8 1 0 -0.025944 -1.151745 1.766482 9 1 0 -0.047054 1.138722 1.738817 10 1 0 1.214175 2.437132 0.028528 11 1 0 2.898109 -1.260507 -1.404959 12 1 0 2.927411 1.250438 -1.381473 13 1 0 1.689043 1.132010 2.218037 14 1 0 1.719513 -1.127158 2.203955 15 6 0 -0.292313 0.702077 -1.103132 16 6 0 -0.297861 -0.707888 -1.099206 17 8 0 -2.082560 0.007140 0.269356 18 1 0 0.070397 1.341890 -1.912213 19 1 0 0.051750 -1.350020 -1.911620 20 6 0 -1.431062 -1.136271 -0.234979 21 8 0 -1.893900 -2.212710 0.106644 22 6 0 -1.420976 1.143308 -0.239505 23 8 0 -1.872549 2.224821 0.101262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196411 0.8802836 0.6753187 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6433885206 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.521651 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389155 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.275626 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.335D-02 DiagD=F ESCF= -1.410586 Diff=-0.135D+00 RMSDP= 0.294D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.372551 Diff= 0.380D-01 RMSDP= 0.120D-03. It= 6 PL= 0.635D-03 DiagD=F ESCF= -1.372912 Diff=-0.361D-03 RMSDP= 0.116D-03. It= 7 PL= 0.785D-04 DiagD=F ESCF= -1.373126 Diff=-0.214D-03 RMSDP= 0.165D-04. It= 8 PL= 0.266D-04 DiagD=F ESCF= -1.373033 Diff= 0.925D-04 RMSDP= 0.119D-04. It= 9 PL= 0.182D-04 DiagD=F ESCF= -1.373035 Diff=-0.226D-05 RMSDP= 0.197D-04. It= 10 PL= 0.848D-05 DiagD=F ESCF= -1.373040 Diff=-0.422D-05 RMSDP= 0.412D-05. It= 11 PL= 0.755D-05 DiagD=F ESCF= -1.373038 Diff= 0.166D-05 RMSDP= 0.313D-05. 3-point extrapolation. It= 12 PL= 0.544D-05 DiagD=F ESCF= -1.373038 Diff=-0.153D-06 RMSDP= 0.861D-05. It= 13 PL= 0.220D-04 DiagD=F ESCF= -1.373038 Diff=-0.588D-07 RMSDP= 0.356D-05. It= 14 PL= 0.566D-05 DiagD=F ESCF= -1.373038 Diff= 0.120D-06 RMSDP= 0.270D-05. It= 15 PL= 0.448D-05 DiagD=F ESCF= -1.373038 Diff=-0.114D-06 RMSDP= 0.854D-05. It= 16 PL= 0.490D-06 DiagD=F ESCF= -1.373039 Diff=-0.648D-06 RMSDP= 0.570D-07. It= 17 PL= 0.466D-06 DiagD=F ESCF= -1.373038 Diff= 0.493D-06 RMSDP= 0.410D-07. Energy= -0.050459219892 NIter= 18. Dipole moment= 2.073789 -0.008341 -0.704183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436868 0.000092136 0.000346132 2 6 0.000232075 -0.000017704 -0.000645202 3 6 0.000104816 -0.000031499 0.000214352 4 6 -0.000253204 -0.000196930 0.000175276 5 6 -0.000100478 0.000236576 -0.000153773 6 6 0.000112683 -0.000307670 -0.000430846 7 1 -0.000049924 0.000068883 0.000040957 8 1 0.000498962 0.000377164 -0.000725425 9 1 0.000032764 0.000001289 0.000155866 10 1 -0.000077017 -0.000050083 0.000220828 11 1 -0.000260371 0.000019248 0.000332035 12 1 0.000178896 0.000115479 -0.000458495 13 1 0.000063373 -0.000087577 0.000002707 14 1 0.000033991 0.000072920 -0.000026703 15 6 0.000022252 -0.000652069 0.000358887 16 6 -0.000593624 -0.000152977 -0.000015373 17 8 -0.000007945 -0.000070889 0.000601615 18 1 0.000506757 0.000455527 0.000302237 19 1 0.000075680 0.000180605 0.000376193 20 6 0.000105072 0.000137710 -0.000186935 21 8 -0.000056933 -0.000054744 0.000098567 22 6 -0.000172495 -0.000146894 -0.000518947 23 8 0.000041538 0.000011500 -0.000063950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000725425 RMS 0.000276264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001127951 RMS 0.000273548 Search for a saddle point. Step number 36 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 36 Eigenvalues --- -0.10923 0.00222 0.00903 0.01194 0.01539 Eigenvalues --- 0.01796 0.02098 0.02396 0.02780 0.02887 Eigenvalues --- 0.03174 0.03289 0.03486 0.03971 0.04204 Eigenvalues --- 0.04738 0.05369 0.06395 0.06737 0.07586 Eigenvalues --- 0.08464 0.08932 0.09137 0.09722 0.10527 Eigenvalues --- 0.10736 0.11131 0.11701 0.12673 0.13548 Eigenvalues --- 0.15140 0.17150 0.20209 0.20799 0.21488 Eigenvalues --- 0.23777 0.28229 0.29398 0.31340 0.31979 Eigenvalues --- 0.32548 0.32960 0.34081 0.35163 0.35783 Eigenvalues --- 0.36041 0.37078 0.37320 0.38517 0.39452 Eigenvalues --- 0.40979 0.42683 0.43615 0.48315 0.55034 Eigenvalues --- 0.63385 0.64529 0.72899 0.81594 0.96908 Eigenvalues --- 1.19176 1.20519 2.888841000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17009 0.14193 0.00377 -0.10815 0.15568 R6 R7 R8 R9 R10 1 -0.00465 -0.14500 0.04059 0.00945 -0.02107 R11 R12 R13 R14 R15 1 0.00696 -0.00123 0.01598 0.00446 -0.00307 R16 R17 R18 R19 R20 1 0.00146 -0.03990 0.20568 0.03884 -0.02218 R21 R22 R23 R24 R25 1 -0.00669 0.01009 -0.00852 -0.00125 0.00371 R26 A1 A2 A3 A4 1 0.00693 -0.00460 0.01318 0.03769 -0.01524 A5 A6 A7 A8 A9 1 -0.14781 0.05988 -0.06405 0.04272 0.01056 A10 A11 A12 A13 A14 1 -0.04564 -0.03883 -0.01293 -0.02886 0.01620 A15 A16 A17 A18 A19 1 0.02402 -0.01396 0.03386 -0.03010 -0.04543 A20 A21 A22 A23 A24 1 -0.01749 0.03428 0.00897 0.02140 0.00287 A25 A26 A27 A28 A29 1 -0.04231 -0.03977 0.01845 0.00943 -0.01723 A30 A31 A32 A33 A34 1 -0.04639 -0.09140 -0.04614 -0.01193 0.02542 A35 A36 A37 A38 A39 1 -0.07461 0.02145 -0.01092 -0.01059 0.01611 A40 A41 D1 D2 D3 1 -0.00163 -0.01454 0.00175 -0.06552 0.04961 D4 D5 D6 D7 D8 1 -0.01766 0.15183 0.08456 0.21028 0.03220 D9 D10 D11 D12 D13 1 0.16501 -0.01307 0.18248 0.00440 0.08035 D14 D15 D16 D17 D18 1 0.10888 0.12097 -0.22142 0.04890 -0.15732 D19 D20 D21 D22 D23 1 0.11300 0.23247 0.20514 0.19130 -0.03116 D24 D25 D26 D27 D28 1 -0.05848 -0.07233 -0.02657 -0.06161 -0.04823 D29 D30 D31 D32 D33 1 -0.01583 -0.05086 -0.03748 0.00884 -0.02620 D34 D35 D36 D37 D38 1 -0.01281 -0.17863 0.00374 -0.12906 0.05330 D39 D40 D41 D42 D43 1 -0.14906 0.03331 -0.08725 0.20743 -0.21273 D44 D45 D46 D47 D48 1 0.08195 0.03737 0.16790 -0.04249 -0.01534 D49 D50 D51 D52 D53 1 -0.14106 -0.11391 -0.09609 -0.10849 0.20684 D54 D55 D56 D57 D58 1 0.19444 0.06938 0.07920 -0.01801 -0.03943 RFO step: Lambda0=4.685697329D-07 Lambda=-2.78903324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815526 RMS(Int)= 0.00002948 Iteration 2 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 -0.00002 0.00000 0.00065 0.00066 2.64013 R2 2.63441 0.00016 0.00000 0.00032 0.00033 2.63474 R3 2.07792 -0.00009 0.00000 -0.00007 -0.00007 2.07785 R4 4.99736 -0.00007 0.00000 0.00253 0.00252 4.99988 R5 2.63580 -0.00004 0.00000 -0.00026 -0.00026 2.63554 R6 2.07743 0.00010 0.00000 0.00015 0.00015 2.07758 R7 5.00808 -0.00042 0.00000 -0.01386 -0.01386 4.99422 R8 2.81596 -0.00032 0.00000 -0.00077 -0.00077 2.81518 R9 2.08266 0.00005 0.00000 0.00043 0.00043 2.08309 R10 2.87664 0.00037 0.00000 -0.00042 -0.00043 2.87622 R11 2.12156 0.00064 0.00000 0.00192 0.00192 2.12348 R12 2.12847 0.00000 0.00000 -0.00014 -0.00014 2.12833 R13 2.81422 0.00044 0.00000 0.00036 0.00035 2.81457 R14 2.12399 0.00000 0.00000 0.00005 0.00005 2.12404 R15 2.12804 0.00001 0.00000 0.00008 0.00008 2.12812 R16 2.08283 0.00003 0.00000 0.00000 0.00000 2.08283 R17 5.28247 -0.00027 0.00000 -0.03487 -0.03487 5.24761 R18 2.66448 0.00011 0.00000 0.00005 0.00005 2.66453 R19 2.06623 -0.00065 0.00000 -0.00157 -0.00157 2.06466 R20 2.81209 -0.00013 0.00000 -0.00017 -0.00017 2.81192 R21 2.06541 -0.00006 0.00000 -0.00012 -0.00012 2.06529 R22 2.81217 0.00018 0.00000 0.00032 0.00032 2.81248 R23 2.66324 0.00015 0.00000 0.00039 0.00039 2.66362 R24 2.66412 -0.00013 0.00000 0.00033 0.00033 2.66445 R25 2.30643 -0.00008 0.00000 -0.00008 -0.00008 2.30636 R26 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 A1 2.06137 0.00003 0.00000 -0.00090 -0.00090 2.06046 A2 2.10272 -0.00039 0.00000 -0.00073 -0.00073 2.10199 A3 1.81173 0.00043 0.00000 0.00250 0.00250 1.81423 A4 2.10762 0.00032 0.00000 0.00102 0.00101 2.10863 A5 1.14531 -0.00069 0.00000 -0.00294 -0.00294 1.14237 A6 1.61383 0.00019 0.00000 -0.00276 -0.00275 1.61108 A7 2.06077 0.00017 0.00000 0.00005 0.00004 2.06081 A8 2.10180 -0.00015 0.00000 -0.00001 -0.00001 2.10179 A9 2.10677 -0.00001 0.00000 0.00060 0.00060 2.10737 A10 2.08428 0.00015 0.00000 0.00246 0.00245 2.08673 A11 2.10421 -0.00007 0.00000 -0.00173 -0.00173 2.10248 A12 2.02272 -0.00004 0.00000 -0.00058 -0.00057 2.02215 A13 1.98161 -0.00007 0.00000 0.00018 0.00016 1.98176 A14 1.92828 -0.00031 0.00000 -0.00101 -0.00100 1.92728 A15 1.87119 -0.00002 0.00000 0.00102 0.00103 1.87222 A16 1.91859 0.00042 0.00000 -0.00035 -0.00034 1.91825 A17 1.90396 -0.00002 0.00000 0.00121 0.00121 1.90517 A18 1.85518 -0.00001 0.00000 -0.00107 -0.00107 1.85411 A19 1.97995 0.00010 0.00000 -0.00032 -0.00035 1.97960 A20 1.92106 0.00003 0.00000 0.00011 0.00012 1.92118 A21 1.90434 -0.00004 0.00000 0.00052 0.00053 1.90487 A22 1.92414 -0.00006 0.00000 0.00018 0.00019 1.92432 A23 1.87349 0.00003 0.00000 -0.00039 -0.00038 1.87311 A24 1.85603 -0.00006 0.00000 -0.00009 -0.00010 1.85594 A25 2.09007 -0.00019 0.00000 -0.00092 -0.00093 2.08914 A26 2.10323 0.00011 0.00000 0.00010 0.00010 2.10333 A27 2.02312 0.00012 0.00000 -0.00016 -0.00016 2.02296 A28 2.20002 0.00072 0.00000 0.00034 0.00034 2.20035 A29 1.86701 0.00012 0.00000 0.00008 0.00008 1.86709 A30 2.10313 -0.00080 0.00000 -0.00133 -0.00132 2.10180 A31 2.19466 0.00046 0.00000 0.00205 0.00205 2.19671 A32 1.86761 -0.00021 0.00000 -0.00002 -0.00003 1.86758 A33 2.10149 -0.00023 0.00000 -0.00124 -0.00124 2.10025 A34 1.88362 -0.00008 0.00000 -0.00021 -0.00021 1.88341 A35 1.35689 -0.00021 0.00000 -0.00100 -0.00102 1.35587 A36 1.90317 0.00008 0.00000 -0.00002 -0.00002 1.90315 A37 2.35351 -0.00005 0.00000 -0.00011 -0.00010 2.35341 A38 2.02649 -0.00003 0.00000 0.00013 0.00014 2.02662 A39 1.90334 0.00009 0.00000 0.00016 0.00016 1.90350 A40 2.35376 0.00000 0.00000 0.00010 0.00010 2.35386 A41 2.02608 -0.00009 0.00000 -0.00026 -0.00026 2.02583 D1 -0.00551 -0.00005 0.00000 0.00165 0.00165 -0.00386 D2 2.95937 0.00001 0.00000 0.00571 0.00571 2.96508 D3 -2.98614 0.00016 0.00000 0.00586 0.00586 -2.98028 D4 -0.02125 0.00021 0.00000 0.00992 0.00992 -0.01133 D5 -1.21806 0.00053 0.00000 0.00385 0.00386 -1.21420 D6 1.74682 0.00058 0.00000 0.00791 0.00792 1.75474 D7 0.60415 -0.00023 0.00000 0.00207 0.00206 0.60622 D8 -2.93738 -0.00009 0.00000 -0.00079 -0.00080 -2.93818 D9 -2.69888 -0.00050 0.00000 -0.00232 -0.00233 -2.70121 D10 0.04277 -0.00037 0.00000 -0.00518 -0.00519 0.03758 D11 2.22992 -0.00007 0.00000 0.00398 0.00398 2.23390 D12 -1.31161 0.00006 0.00000 0.00112 0.00111 -1.31050 D13 0.97404 0.00096 0.00000 -0.00704 -0.00704 0.96700 D14 -1.03162 0.00113 0.00000 -0.00490 -0.00490 -1.03652 D15 3.10738 0.00069 0.00000 -0.00817 -0.00817 3.09921 D16 -0.60511 0.00011 0.00000 0.00244 0.00244 -0.60267 D17 2.95114 0.00003 0.00000 0.00215 0.00215 2.95330 D18 2.71372 0.00007 0.00000 -0.00157 -0.00157 2.71215 D19 -0.01321 -0.00001 0.00000 -0.00186 -0.00186 -0.01507 D20 0.59317 -0.00022 0.00000 -0.01076 -0.01077 0.58241 D21 2.75782 0.00005 0.00000 -0.01187 -0.01188 2.74594 D22 -1.51091 -0.00013 0.00000 -0.01309 -0.01309 -1.52400 D23 -2.94430 -0.00015 0.00000 -0.01081 -0.01080 -2.95511 D24 -0.77966 0.00012 0.00000 -0.01192 -0.01192 -0.79158 D25 1.23480 -0.00007 0.00000 -0.01313 -0.01313 1.22167 D26 -0.02051 0.00009 0.00000 0.01399 0.01399 -0.00651 D27 2.14463 0.00010 0.00000 0.01408 0.01407 2.15870 D28 -2.10812 0.00002 0.00000 0.01433 0.01433 -2.09378 D29 -2.19040 0.00022 0.00000 0.01546 0.01546 -2.17494 D30 -0.02527 0.00024 0.00000 0.01554 0.01554 -0.00973 D31 2.00517 0.00015 0.00000 0.01580 0.01580 2.02097 D32 2.06499 0.00001 0.00000 0.01625 0.01625 2.08123 D33 -2.05306 0.00002 0.00000 0.01633 0.01633 -2.03674 D34 -0.02262 -0.00007 0.00000 0.01659 0.01659 -0.00604 D35 -0.56398 0.00016 0.00000 -0.01061 -0.01061 -0.57460 D36 2.95982 0.00003 0.00000 -0.00795 -0.00795 2.95188 D37 -2.72744 0.00010 0.00000 -0.01066 -0.01066 -2.73810 D38 0.79637 -0.00003 0.00000 -0.00800 -0.00799 0.78837 D39 1.54115 0.00019 0.00000 -0.01043 -0.01043 1.53072 D40 -1.21823 0.00006 0.00000 -0.00776 -0.00777 -1.22600 D41 -0.01146 -0.00001 0.00000 0.00724 0.00723 -0.00423 D42 -2.64205 0.00007 0.00000 0.00619 0.00619 -2.63586 D43 2.63208 -0.00022 0.00000 0.00497 0.00497 2.63705 D44 0.00149 -0.00014 0.00000 0.00393 0.00393 0.00542 D45 -1.42044 0.00027 0.00000 0.00208 0.00208 -1.41836 D46 2.28009 0.00018 0.00000 0.00418 0.00418 2.28427 D47 0.00176 0.00017 0.00000 -0.00194 -0.00194 -0.00018 D48 -3.13703 -0.00007 0.00000 -0.00246 -0.00246 -3.13949 D49 2.67854 0.00048 0.00000 -0.00352 -0.00351 2.67503 D50 -0.46024 0.00024 0.00000 -0.00403 -0.00403 -0.46427 D51 -0.00428 0.00007 0.00000 -0.00470 -0.00470 -0.00898 D52 3.13134 0.00015 0.00000 -0.00276 -0.00276 3.12857 D53 -2.66762 -0.00010 0.00000 -0.00680 -0.00680 -2.67442 D54 0.46800 -0.00002 0.00000 -0.00487 -0.00487 0.46313 D55 0.00538 0.00004 0.00000 0.00346 0.00347 0.00884 D56 -3.13150 -0.00003 0.00000 0.00194 0.00194 -3.12956 D57 -0.00444 -0.00013 0.00000 -0.00101 -0.00101 -0.00545 D58 3.13494 0.00006 0.00000 -0.00060 -0.00060 3.13434 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.030706 0.001800 NO RMS Displacement 0.008159 0.001200 NO Predicted change in Energy=-1.380778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300786 -0.639580 -0.349132 2 6 0 -1.300872 0.750956 -0.484359 3 6 0 -0.093537 1.427342 -0.311305 4 6 0 0.893819 0.925466 0.684962 5 6 0 0.898190 -0.589967 0.826439 6 6 0 -0.092608 -1.269630 -0.053739 7 1 0 -0.006435 2.492912 -0.579808 8 1 0 1.926347 1.289045 0.431209 9 1 0 1.929922 -0.992428 0.634297 10 1 0 -0.000791 -2.365630 -0.125655 11 1 0 -2.185786 1.272088 -0.876851 12 1 0 -2.189440 -1.225964 -0.623826 13 1 0 0.644792 -0.862333 1.889372 14 1 0 0.632067 1.388609 1.677663 15 6 0 0.750279 -0.793494 -2.001554 16 6 0 0.744859 0.610295 -2.133732 17 8 0 2.978830 -0.053357 -1.760022 18 1 0 0.043577 -1.485996 -2.464938 19 1 0 0.033368 1.195264 -2.721976 20 6 0 2.153903 1.066677 -1.987598 21 8 0 2.716137 2.149286 -2.025028 22 6 0 2.161555 -1.202279 -1.766291 23 8 0 2.731447 -2.266920 -1.588918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.393961 1.394670 0.000000 4 C 2.887041 2.492876 1.489731 0.000000 5 C 2.493977 2.890007 2.519428 1.522028 0.000000 6 C 1.394243 2.393346 2.709244 2.517373 1.489408 7 H 3.397213 2.172346 1.102324 2.206125 3.507138 8 H 3.839650 3.397462 2.156475 1.123697 2.178072 9 H 3.395453 3.837813 3.292998 2.180457 1.123995 10 H 2.172367 3.395878 3.798646 3.505530 2.206271 11 H 2.171679 1.099410 2.172890 3.470357 3.984891 12 H 1.099550 2.171916 3.395661 3.980962 3.470046 13 H 2.974188 3.467407 3.260479 2.169987 1.126154 14 H 3.457943 2.969376 2.117545 1.126264 2.170292 15 C 2.638381 2.982352 2.915662 3.192616 2.839162 16 C 2.988586 2.631584 2.166037 2.840169 3.197929 17 O 4.544158 4.537630 3.705495 3.359064 3.362557 18 H 2.645821 3.276308 3.625532 4.057084 3.516588 19 H 3.282836 2.642827 2.425140 3.524259 4.065245 20 C 4.186975 3.780857 2.826841 2.958097 3.498584 21 O 5.169339 4.523864 3.369320 3.487496 4.351931 22 C 3.783222 4.176946 3.757304 3.484695 2.948434 23 O 4.521526 5.156280 4.822904 4.328826 3.465104 6 7 8 9 10 6 C 0.000000 7 H 3.800118 0.000000 8 H 3.295174 2.491405 0.000000 9 H 2.154266 4.167868 2.290497 0.000000 10 H 1.102188 4.879725 4.169005 2.488145 0.000000 11 H 3.394001 2.515594 4.315200 4.934638 4.309466 12 H 2.173387 4.312480 4.937415 4.313532 2.517380 13 H 2.117860 4.216470 2.897767 1.801027 2.595576 14 H 3.254097 2.592942 1.799645 2.905577 4.212693 15 C 2.175120 3.659842 3.411516 2.894623 2.560218 16 C 2.926062 2.554089 2.904400 3.411023 3.666674 17 O 3.718124 4.097340 2.776914 2.777557 4.110462 18 H 2.424714 4.403172 4.430953 3.661579 2.499593 19 H 3.634703 2.504867 3.678959 4.432548 4.407042 20 C 3.774249 2.946707 2.439643 3.341320 4.459851 21 O 4.843967 3.101474 2.719721 4.190527 5.601230 22 C 2.831716 4.445488 3.330319 2.420850 2.953101 23 O 3.365508 5.583037 4.168211 2.685043 3.100968 11 12 13 14 15 11 H 0.000000 12 H 2.510836 0.000000 13 H 4.496657 3.805426 0.000000 14 H 3.805183 4.482605 2.260913 0.000000 15 C 3.761923 3.275227 3.892965 4.279274 0.000000 16 C 3.256747 3.776477 4.285326 3.891688 1.410008 17 O 5.404633 5.420052 4.406841 4.405025 2.360631 18 H 3.885758 2.905801 4.439643 5.076497 1.092571 19 H 2.887046 3.899417 5.086461 4.444396 2.233412 20 C 4.484290 5.097128 4.585783 3.981679 2.330363 21 O 5.110444 6.117219 5.355638 4.316469 3.539082 22 C 5.080647 4.498549 3.972405 4.573058 1.488004 23 O 6.100066 5.121535 4.292492 5.332995 2.503254 16 17 18 19 20 16 C 0.000000 17 O 2.360237 0.000000 18 H 2.235158 3.341417 0.000000 19 H 1.092904 3.340682 2.693572 0.000000 20 C 1.488303 1.409529 3.346262 2.247780 0.000000 21 O 2.503247 2.234027 4.533362 2.931406 1.220471 22 C 2.329692 1.409964 2.248206 3.345255 2.279737 23 O 3.538604 2.233906 2.932899 4.533230 3.406666 21 22 23 21 O 0.000000 22 C 3.406978 0.000000 23 O 4.437714 1.220532 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.312848 0.676122 -0.671423 2 6 0 2.295754 -0.720852 -0.664476 3 6 0 1.354689 -1.361774 0.140955 4 6 0 0.968175 -0.754495 1.445224 5 6 0 0.980183 0.767450 1.434659 6 6 0 1.384863 1.347248 0.123780 7 1 0 1.184643 -2.446807 0.046579 8 1 0 -0.041929 -1.126936 1.767207 9 1 0 -0.026108 1.163359 1.741249 10 1 0 1.230704 2.432557 0.009076 11 1 0 2.890902 -1.288541 -1.394017 12 1 0 2.929891 1.221986 -1.399641 13 1 0 1.713908 1.136292 2.205260 14 1 0 1.700722 -1.124555 2.216523 15 6 0 -0.289773 0.699197 -1.103725 16 6 0 -0.300258 -0.710749 -1.095587 17 8 0 -2.083205 0.014768 0.270225 18 1 0 0.072391 1.335142 -1.914972 19 1 0 0.049990 -1.358311 -1.903319 20 6 0 -1.437838 -1.132588 -0.233608 21 8 0 -1.906890 -2.206359 0.107795 22 6 0 -1.416155 1.147035 -0.240673 23 8 0 -1.862411 2.231123 0.098894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195298 0.8796550 0.6749889 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.5862512437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.523740 Diff= 0.819D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389039 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276000 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411092 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.156D-02 DiagD=F ESCF= -1.373008 Diff= 0.381D-01 RMSDP= 0.119D-03. It= 6 PL= 0.663D-03 DiagD=F ESCF= -1.373366 Diff=-0.358D-03 RMSDP= 0.114D-03. It= 7 PL= 0.533D-04 DiagD=F ESCF= -1.373575 Diff=-0.209D-03 RMSDP= 0.150D-04. It= 8 PL= 0.233D-04 DiagD=F ESCF= -1.373483 Diff= 0.920D-04 RMSDP= 0.107D-04. It= 9 PL= 0.173D-04 DiagD=F ESCF= -1.373485 Diff=-0.183D-05 RMSDP= 0.159D-04. It= 10 PL= 0.812D-05 DiagD=F ESCF= -1.373487 Diff=-0.287D-05 RMSDP= 0.410D-05. It= 11 PL= 0.742D-05 DiagD=F ESCF= -1.373487 Diff= 0.887D-06 RMSDP= 0.311D-05. 3-point extrapolation. It= 12 PL= 0.541D-05 DiagD=F ESCF= -1.373487 Diff=-0.151D-06 RMSDP= 0.888D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.373487 Diff=-0.536D-07 RMSDP= 0.351D-05. It= 14 PL= 0.563D-05 DiagD=F ESCF= -1.373487 Diff= 0.110D-06 RMSDP= 0.266D-05. It= 15 PL= 0.445D-05 DiagD=F ESCF= -1.373487 Diff=-0.111D-06 RMSDP= 0.885D-05. It= 16 PL= 0.750D-06 DiagD=F ESCF= -1.373487 Diff=-0.687D-06 RMSDP= 0.125D-06. It= 17 PL= 0.433D-06 DiagD=F ESCF= -1.373487 Diff= 0.536D-06 RMSDP= 0.913D-07. Energy= -0.050475702509 NIter= 18. Dipole moment= 2.075645 -0.018576 -0.702626 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000205594 0.000546675 -0.000055266 2 6 -0.000098342 -0.000528941 -0.000111939 3 6 -0.000043589 0.000371178 -0.000000728 4 6 0.000420781 -0.000000465 0.000149696 5 6 -0.000090240 0.000092647 -0.000258023 6 6 0.000055388 -0.000352639 -0.000294455 7 1 0.000048172 -0.000025510 -0.000018429 8 1 0.000022002 0.000203904 -0.000541615 9 1 -0.000010513 0.000021832 -0.000004389 10 1 -0.000090474 -0.000046667 0.000212273 11 1 -0.000121948 -0.000016526 0.000205293 12 1 0.000172482 0.000056792 -0.000253589 13 1 0.000060986 -0.000065243 -0.000012636 14 1 -0.000039424 -0.000019576 -0.000013308 15 6 0.000216375 -0.000346529 0.000595806 16 6 -0.000253286 0.000098244 -0.000097237 17 8 -0.000242064 -0.000027104 0.000426617 18 1 0.000038915 0.000114561 0.000034272 19 1 0.000047567 0.000032731 0.000196099 20 6 0.000056771 -0.000111460 0.000169166 21 8 -0.000025762 -0.000040138 0.000050666 22 6 0.000061940 0.000029681 -0.000311698 23 8 0.000019858 0.000012555 -0.000066577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595806 RMS 0.000205092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001184052 RMS 0.000271767 Search for a saddle point. Step number 37 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 Eigenvalues --- -0.10964 0.00231 0.00909 0.01102 0.01507 Eigenvalues --- 0.01788 0.02043 0.02364 0.02773 0.02884 Eigenvalues --- 0.03169 0.03275 0.03480 0.03971 0.04211 Eigenvalues --- 0.04740 0.05370 0.06394 0.06691 0.07584 Eigenvalues --- 0.08464 0.08933 0.09149 0.09724 0.10518 Eigenvalues --- 0.10725 0.11128 0.11704 0.12673 0.13552 Eigenvalues --- 0.15129 0.17148 0.20209 0.20830 0.21481 Eigenvalues --- 0.23743 0.28256 0.29380 0.31345 0.31996 Eigenvalues --- 0.32546 0.32976 0.34087 0.35175 0.35786 Eigenvalues --- 0.36044 0.37076 0.37321 0.38514 0.39460 Eigenvalues --- 0.40981 0.42682 0.43591 0.48314 0.55035 Eigenvalues --- 0.63360 0.64492 0.72912 0.81579 0.96880 Eigenvalues --- 1.19176 1.20519 2.886821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17053 0.14184 0.00376 -0.10635 0.15563 R6 R7 R8 R9 R10 1 -0.00470 -0.15209 0.04083 0.00948 -0.02105 R11 R12 R13 R14 R15 1 0.00729 -0.00130 0.01582 0.00448 -0.00302 R16 R17 R18 R19 R20 1 0.00143 -0.05523 0.20580 0.03893 -0.02177 R21 R22 R23 R24 R25 1 -0.00646 0.00992 -0.00842 -0.00142 0.00369 R26 A1 A2 A3 A4 1 0.00695 -0.00494 0.01240 0.03948 -0.01477 A5 A6 A7 A8 A9 1 -0.14967 0.05778 -0.06315 0.04275 0.01052 A10 A11 A12 A13 A14 1 -0.04412 -0.03934 -0.01356 -0.02869 0.01549 A15 A16 A17 A18 A19 1 0.02462 -0.01364 0.03396 -0.03066 -0.04514 A20 A21 A22 A23 A24 1 -0.01733 0.03445 0.00889 0.02101 0.00268 A25 A26 A27 A28 A29 1 -0.04359 -0.03939 0.01827 0.01087 -0.01774 A30 A31 A32 A33 A34 1 -0.04835 -0.09094 -0.04601 -0.01224 0.02527 A35 A36 A37 A38 A39 1 -0.07543 0.02130 -0.01075 -0.01058 0.01631 A40 A41 D1 D2 D3 1 -0.00183 -0.01452 0.00259 -0.06054 0.05350 D4 D5 D6 D7 D8 1 -0.00963 0.15399 0.09086 0.21073 0.03109 D9 D10 D11 D12 D13 1 0.16231 -0.01733 0.18465 0.00501 0.07593 D14 D15 D16 D17 D18 1 0.10607 0.11542 -0.21973 0.05009 -0.15968 D19 D20 D21 D22 D23 1 0.11013 0.22542 0.19815 0.18358 -0.03791 D24 D25 D26 D27 D28 1 -0.06519 -0.07976 -0.01853 -0.05333 -0.03997 D29 D30 D31 D32 D33 1 -0.00727 -0.04207 -0.02871 0.01786 -0.01693 D34 D35 D36 D37 D38 1 -0.00357 -0.18432 -0.00054 -0.13512 0.04866 D39 D40 D41 D42 D43 1 -0.15463 0.02915 -0.08357 0.21215 -0.21146 D44 D45 D46 D47 D48 1 0.08427 0.03813 0.17068 -0.04476 -0.01821 D49 D50 D51 D52 D53 1 -0.14423 -0.11768 -0.09778 -0.10854 0.20511 D54 D55 D56 D57 D58 1 0.19435 0.06985 0.07836 -0.01682 -0.03776 RFO step: Lambda0=1.185696087D-06 Lambda=-1.28711488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482531 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64013 -0.00034 0.00000 -0.00075 -0.00075 2.63937 R2 2.63474 0.00006 0.00000 0.00001 0.00001 2.63474 R3 2.07785 -0.00011 0.00000 -0.00011 -0.00011 2.07774 R4 4.99988 -0.00017 0.00000 0.00374 0.00374 5.00362 R5 2.63554 0.00008 0.00000 -0.00020 -0.00020 2.63534 R6 2.07758 0.00002 0.00000 0.00002 0.00002 2.07760 R7 4.99422 -0.00022 0.00000 -0.00690 -0.00690 4.98732 R8 2.81518 -0.00011 0.00000 0.00054 0.00054 2.81573 R9 2.08309 -0.00002 0.00000 -0.00007 -0.00007 2.08302 R10 2.87622 0.00047 0.00000 0.00024 0.00024 2.87646 R11 2.12348 0.00006 0.00000 -0.00018 -0.00018 2.12330 R12 2.12833 -0.00001 0.00000 -0.00010 -0.00010 2.12823 R13 2.81457 0.00030 0.00000 0.00001 0.00001 2.81459 R14 2.12404 -0.00002 0.00000 -0.00001 -0.00001 2.12403 R15 2.12812 -0.00001 0.00000 -0.00002 -0.00002 2.12810 R16 2.08283 0.00003 0.00000 -0.00002 -0.00002 2.08281 R17 5.24761 -0.00041 0.00000 -0.02706 -0.02706 5.22055 R18 2.66453 0.00008 0.00000 -0.00008 -0.00008 2.66445 R19 2.06466 -0.00004 0.00000 0.00057 0.00057 2.06523 R20 2.81192 -0.00003 0.00000 0.00042 0.00042 2.81234 R21 2.06529 -0.00007 0.00000 -0.00001 -0.00001 2.06528 R22 2.81248 0.00008 0.00000 -0.00031 -0.00031 2.81218 R23 2.66362 -0.00003 0.00000 -0.00018 -0.00018 2.66344 R24 2.66445 -0.00032 0.00000 -0.00017 -0.00017 2.66427 R25 2.30636 -0.00005 0.00000 0.00002 0.00002 2.30638 R26 2.30647 -0.00001 0.00000 -0.00001 -0.00001 2.30646 A1 2.06046 0.00013 0.00000 0.00007 0.00007 2.06053 A2 2.10199 -0.00039 0.00000 -0.00008 -0.00007 2.10191 A3 1.81423 0.00059 0.00000 0.00278 0.00278 1.81701 A4 2.10863 0.00024 0.00000 -0.00023 -0.00023 2.10840 A5 1.14237 -0.00082 0.00000 -0.00240 -0.00240 1.13997 A6 1.61108 0.00021 0.00000 -0.00165 -0.00165 1.60943 A7 2.06081 0.00030 0.00000 0.00084 0.00084 2.06165 A8 2.10179 -0.00018 0.00000 -0.00002 -0.00002 2.10177 A9 2.10737 -0.00011 0.00000 -0.00048 -0.00048 2.10689 A10 2.08673 -0.00003 0.00000 0.00103 0.00103 2.08776 A11 2.10248 0.00005 0.00000 -0.00040 -0.00040 2.10208 A12 2.02215 0.00002 0.00000 -0.00008 -0.00008 2.02207 A13 1.98176 -0.00015 0.00000 -0.00031 -0.00031 1.98145 A14 1.92728 -0.00029 0.00000 -0.00014 -0.00014 1.92714 A15 1.87222 0.00006 0.00000 0.00016 0.00016 1.87238 A16 1.91825 0.00049 0.00000 0.00013 0.00013 1.91838 A17 1.90517 -0.00007 0.00000 -0.00031 -0.00031 1.90486 A18 1.85411 -0.00004 0.00000 0.00052 0.00052 1.85463 A19 1.97960 0.00022 0.00000 0.00064 0.00063 1.98024 A20 1.92118 0.00003 0.00000 -0.00027 -0.00027 1.92091 A21 1.90487 -0.00012 0.00000 0.00004 0.00004 1.90491 A22 1.92432 -0.00011 0.00000 -0.00029 -0.00029 1.92403 A23 1.87311 -0.00004 0.00000 -0.00005 -0.00005 1.87306 A24 1.85594 0.00000 0.00000 -0.00011 -0.00011 1.85583 A25 2.08914 -0.00026 0.00000 -0.00008 -0.00009 2.08905 A26 2.10333 0.00015 0.00000 -0.00005 -0.00005 2.10329 A27 2.02296 0.00014 0.00000 -0.00022 -0.00022 2.02274 A28 2.20035 0.00074 0.00000 0.00102 0.00102 2.20138 A29 1.86709 0.00004 0.00000 -0.00043 -0.00043 1.86666 A30 2.10180 -0.00075 0.00000 -0.00151 -0.00151 2.10030 A31 2.19671 0.00026 0.00000 0.00031 0.00031 2.19703 A32 1.86758 -0.00021 0.00000 0.00033 0.00033 1.86791 A33 2.10025 -0.00003 0.00000 0.00053 0.00053 2.10077 A34 1.88341 -0.00005 0.00000 -0.00002 -0.00002 1.88339 A35 1.35587 -0.00030 0.00000 -0.00168 -0.00169 1.35418 A36 1.90315 0.00012 0.00000 -0.00003 -0.00003 1.90312 A37 2.35341 -0.00006 0.00000 0.00004 0.00004 2.35345 A38 2.02662 -0.00006 0.00000 -0.00002 -0.00002 2.02661 A39 1.90350 0.00009 0.00000 0.00012 0.00012 1.90362 A40 2.35386 -0.00002 0.00000 -0.00014 -0.00014 2.35372 A41 2.02583 -0.00007 0.00000 0.00002 0.00002 2.02585 D1 -0.00386 -0.00006 0.00000 0.00232 0.00232 -0.00154 D2 2.96508 -0.00006 0.00000 0.00451 0.00451 2.96959 D3 -2.98028 0.00009 0.00000 0.00394 0.00394 -2.97633 D4 -0.01133 0.00009 0.00000 0.00613 0.00613 -0.00520 D5 -1.21420 0.00059 0.00000 0.00371 0.00371 -1.21049 D6 1.75474 0.00058 0.00000 0.00590 0.00590 1.76064 D7 0.60622 -0.00024 0.00000 -0.00224 -0.00224 0.60398 D8 -2.93818 -0.00010 0.00000 -0.00328 -0.00328 -2.94146 D9 -2.70121 -0.00046 0.00000 -0.00385 -0.00385 -2.70506 D10 0.03758 -0.00032 0.00000 -0.00489 -0.00489 0.03269 D11 2.23390 0.00000 0.00000 -0.00011 -0.00012 2.23378 D12 -1.31050 0.00013 0.00000 -0.00115 -0.00115 -1.31165 D13 0.96700 0.00104 0.00000 -0.00607 -0.00607 0.96092 D14 -1.03652 0.00118 0.00000 -0.00492 -0.00491 -1.04143 D15 3.09921 0.00082 0.00000 -0.00611 -0.00611 3.09309 D16 -0.60267 0.00013 0.00000 0.00167 0.00167 -0.60099 D17 2.95330 0.00002 0.00000 0.00018 0.00018 2.95348 D18 2.71215 0.00014 0.00000 -0.00057 -0.00057 2.71158 D19 -0.01507 0.00003 0.00000 -0.00206 -0.00206 -0.01713 D20 0.58241 -0.00022 0.00000 -0.00625 -0.00625 0.57615 D21 2.74594 0.00008 0.00000 -0.00642 -0.00642 2.73952 D22 -1.52400 -0.00009 0.00000 -0.00578 -0.00578 -1.52978 D23 -2.95511 -0.00011 0.00000 -0.00492 -0.00492 -2.96003 D24 -0.79158 0.00020 0.00000 -0.00508 -0.00508 -0.79666 D25 1.22167 0.00003 0.00000 -0.00444 -0.00444 1.21722 D26 -0.00651 0.00000 0.00000 0.00603 0.00603 -0.00048 D27 2.15870 0.00004 0.00000 0.00591 0.00591 2.16462 D28 -2.09378 -0.00001 0.00000 0.00566 0.00566 -2.08813 D29 -2.17494 0.00011 0.00000 0.00634 0.00634 -2.16860 D30 -0.00973 0.00016 0.00000 0.00622 0.00622 -0.00351 D31 2.02097 0.00011 0.00000 0.00596 0.00597 2.02694 D32 2.08123 -0.00008 0.00000 0.00581 0.00581 2.08705 D33 -2.03674 -0.00003 0.00000 0.00569 0.00569 -2.03104 D34 -0.00604 -0.00008 0.00000 0.00544 0.00544 -0.00060 D35 -0.57460 0.00026 0.00000 -0.00232 -0.00232 -0.57691 D36 2.95188 0.00012 0.00000 -0.00136 -0.00136 2.95051 D37 -2.73810 0.00014 0.00000 -0.00221 -0.00221 -2.74031 D38 0.78837 0.00000 0.00000 -0.00126 -0.00126 0.78711 D39 1.53072 0.00021 0.00000 -0.00191 -0.00191 1.52881 D40 -1.22600 0.00007 0.00000 -0.00095 -0.00095 -1.22695 D41 -0.00423 0.00004 0.00000 0.00539 0.00539 0.00116 D42 -2.63586 0.00003 0.00000 0.00292 0.00292 -2.63294 D43 2.63705 -0.00015 0.00000 0.00301 0.00301 2.64006 D44 0.00542 -0.00015 0.00000 0.00054 0.00054 0.00596 D45 -1.41836 0.00022 0.00000 0.00109 0.00109 -1.41727 D46 2.28427 0.00015 0.00000 0.00335 0.00335 2.28762 D47 -0.00018 0.00012 0.00000 0.00092 0.00092 0.00074 D48 -3.13949 -0.00006 0.00000 0.00110 0.00110 -3.13839 D49 2.67503 0.00044 0.00000 -0.00045 -0.00044 2.67459 D50 -0.46427 0.00026 0.00000 -0.00027 -0.00027 -0.46454 D51 -0.00898 0.00014 0.00000 -0.00184 -0.00184 -0.01082 D52 3.12857 0.00009 0.00000 -0.00171 -0.00171 3.12686 D53 -2.67442 0.00003 0.00000 -0.00408 -0.00408 -2.67850 D54 0.46313 -0.00002 0.00000 -0.00394 -0.00394 0.45919 D55 0.00884 -0.00006 0.00000 0.00242 0.00242 0.01126 D56 -3.12956 -0.00002 0.00000 0.00231 0.00231 -3.12725 D57 -0.00545 -0.00003 0.00000 -0.00208 -0.00208 -0.00753 D58 3.13434 0.00011 0.00000 -0.00222 -0.00222 3.13212 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.016594 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy=-5.861314D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.302110 -0.638228 -0.350994 2 6 0 -1.299933 0.752119 -0.484005 3 6 0 -0.092092 1.427216 -0.310308 4 6 0 0.897144 0.922945 0.683310 5 6 0 0.895547 -0.592404 0.827080 6 6 0 -0.095507 -1.270545 -0.053997 7 1 0 -0.004654 2.493101 -0.577295 8 1 0 1.930062 1.281788 0.424858 9 1 0 1.926273 -0.998723 0.637721 10 1 0 -0.006085 -2.366823 -0.124485 11 1 0 -2.184811 1.275493 -0.873615 12 1 0 -2.190459 -1.222955 -0.629953 13 1 0 0.639117 -0.862257 1.889917 14 1 0 0.640848 1.388354 1.676314 15 6 0 0.752101 -0.794337 -1.999388 16 6 0 0.743245 0.609129 -2.134308 17 8 0 2.978650 -0.047441 -1.758153 18 1 0 0.048694 -1.490674 -2.462748 19 1 0 0.028894 1.191683 -2.721473 20 6 0 2.150970 1.069582 -1.989906 21 8 0 2.710489 2.153466 -2.031271 22 6 0 2.164761 -1.198658 -1.763320 23 8 0 2.737689 -2.261466 -1.584774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396697 0.000000 3 C 2.394130 1.394563 0.000000 4 C 2.888558 2.493783 1.490018 0.000000 5 C 2.493924 2.889086 2.519514 1.522155 0.000000 6 C 1.394247 2.393056 2.709912 2.518010 1.489416 7 H 3.397031 2.171973 1.102287 2.206298 3.507559 8 H 3.838664 3.396976 2.156554 1.123604 2.178210 9 H 3.395581 3.838244 3.295108 2.180365 1.123987 10 H 2.172332 3.395747 3.799561 3.505842 2.206123 11 H 2.171318 1.099421 2.172512 3.470843 3.983718 12 H 1.099494 2.171464 3.395398 3.982818 3.470443 13 H 2.973253 3.464337 3.258426 2.170121 1.126143 14 H 3.462960 2.972945 2.117871 1.126210 2.170131 15 C 2.638438 2.983078 2.915639 3.188568 2.837301 16 C 2.986568 2.630308 2.166571 2.839214 3.199484 17 O 4.544670 4.535308 3.701395 3.351874 3.364481 18 H 2.647799 3.280905 3.628622 4.055010 3.513832 19 H 3.277090 2.639178 2.425661 3.524007 4.065254 20 C 4.186455 3.778525 2.824938 2.956292 3.503383 21 O 5.168930 4.521204 3.368028 3.488746 4.359356 22 C 3.785227 4.176875 3.754976 3.477650 2.947647 23 O 4.525162 5.157109 4.820612 4.321144 3.463567 6 7 8 9 10 6 C 0.000000 7 H 3.800937 0.000000 8 H 3.293423 2.492933 0.000000 9 H 2.154055 4.171040 2.290426 0.000000 10 H 1.102176 4.880973 4.166870 2.487301 0.000000 11 H 3.394006 2.514649 4.314888 4.935302 4.309816 12 H 2.173204 4.311564 4.936097 4.313323 2.517026 13 H 2.117822 4.214261 2.899976 1.800940 2.595731 14 H 3.256675 2.591503 1.799881 2.903295 4.214588 15 C 2.174801 3.660912 3.402185 2.893925 2.561801 16 C 2.926495 2.555972 2.900058 3.415975 3.668402 17 O 3.721635 4.092539 2.762594 2.784358 4.117894 18 H 2.423083 4.407748 4.423162 3.657899 2.497621 19 H 3.632282 2.508449 3.677222 4.436453 4.405512 20 C 3.777644 2.944247 2.434115 3.351536 4.465598 21 O 4.848409 3.098613 2.720562 4.204142 5.607907 22 C 2.834743 4.443208 3.315994 2.421126 2.960231 23 O 3.369303 5.580444 4.152774 2.681865 3.109959 11 12 13 14 15 11 H 0.000000 12 H 2.510308 0.000000 13 H 4.492399 3.806093 0.000000 14 H 3.807784 4.489332 2.260725 0.000000 15 C 3.765238 3.273793 3.891539 4.276366 0.000000 16 C 3.256824 3.771768 4.286047 3.890824 1.409964 17 O 5.403137 5.419811 4.409734 4.395723 2.360841 18 H 3.894300 2.905962 4.437251 5.076542 1.092871 19 H 2.884804 3.889789 5.084875 4.444513 2.233542 20 C 4.481909 5.094428 4.590286 3.977845 2.330476 21 O 5.106366 6.114180 5.362917 4.314510 3.539187 22 C 5.082498 4.500339 3.973273 4.565744 1.488225 23 O 6.103018 5.126093 4.293631 5.324717 2.503384 16 17 18 19 20 16 C 0.000000 17 O 2.360002 0.000000 18 H 2.235944 3.341259 0.000000 19 H 1.092900 3.341328 2.694878 0.000000 20 C 1.488139 1.409433 3.346349 2.247956 0.000000 21 O 2.503126 2.233941 4.533330 2.931273 1.220482 22 C 2.329470 1.409872 2.247713 3.345701 2.279570 23 O 3.538376 2.233837 2.931834 4.533640 3.406501 21 22 23 21 O 0.000000 22 C 3.406809 0.000000 23 O 4.437535 1.220527 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315437 0.666290 -0.675047 2 6 0 2.293245 -0.730148 -0.659853 3 6 0 1.349692 -1.363853 0.148189 4 6 0 0.961353 -0.748363 1.448388 5 6 0 0.984274 0.773522 1.431172 6 6 0 1.391172 1.345568 0.117568 7 1 0 1.176889 -2.448876 0.059306 8 1 0 -0.052831 -1.112286 1.766944 9 1 0 -0.018853 1.177697 1.737322 10 1 0 1.243117 2.431272 -0.001254 11 1 0 2.888499 -1.304311 -1.384240 12 1 0 2.932168 1.205501 -1.408383 13 1 0 1.721399 1.140478 2.199409 14 1 0 1.687878 -1.119858 2.224598 15 6 0 -0.287718 0.698206 -1.103910 16 6 0 -0.300823 -0.711666 -1.094583 17 8 0 -2.082064 0.017549 0.271080 18 1 0 0.073779 1.333886 -1.916067 19 1 0 0.050811 -1.360849 -1.900403 20 6 0 -1.439664 -1.131083 -0.233370 21 8 0 -1.911648 -2.203846 0.107200 22 6 0 -1.413835 1.148327 -0.241317 23 8 0 -1.858994 2.233364 0.096637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196671 0.8797758 0.6750089 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6073064989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518997 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.389824 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276300 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.411266 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.373222 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -1.373581 Diff=-0.360D-03 RMSDP= 0.116D-03. It= 7 PL= 0.535D-04 DiagD=F ESCF= -1.373794 Diff=-0.213D-03 RMSDP= 0.160D-04. It= 8 PL= 0.235D-04 DiagD=F ESCF= -1.373701 Diff= 0.931D-04 RMSDP= 0.115D-04. It= 9 PL= 0.175D-04 DiagD=F ESCF= -1.373704 Diff=-0.211D-05 RMSDP= 0.175D-04. It= 10 PL= 0.828D-05 DiagD=F ESCF= -1.373707 Diff=-0.343D-05 RMSDP= 0.434D-05. 4-point extrapolation. It= 11 PL= 0.756D-05 DiagD=F ESCF= -1.373706 Diff= 0.111D-05 RMSDP= 0.329D-05. It= 12 PL= 0.910D-05 DiagD=F ESCF= -1.373706 Diff=-0.134D-06 RMSDP= 0.230D-04. It= 13 PL= 0.908D-05 DiagD=F ESCF= -1.373711 Diff=-0.452D-05 RMSDP= 0.360D-05. It= 14 PL= 0.440D-05 DiagD=F ESCF= -1.373706 Diff= 0.453D-05 RMSDP= 0.273D-05. 3-point extrapolation. It= 15 PL= 0.405D-05 DiagD=F ESCF= -1.373706 Diff=-0.117D-06 RMSDP= 0.903D-05. It= 16 PL= 0.192D-04 DiagD=F ESCF= -1.373706 Diff=-0.312D-07 RMSDP= 0.302D-05. It= 17 PL= 0.425D-05 DiagD=F ESCF= -1.373706 Diff= 0.660D-07 RMSDP= 0.229D-05. It= 18 PL= 0.353D-05 DiagD=F ESCF= -1.373706 Diff=-0.819D-07 RMSDP= 0.828D-05. It= 19 PL= 0.718D-06 DiagD=F ESCF= -1.373707 Diff=-0.590D-06 RMSDP= 0.260D-06. It= 20 PL= 0.395D-06 DiagD=F ESCF= -1.373706 Diff= 0.480D-06 RMSDP= 0.200D-06. It= 21 PL= 0.198D-06 DiagD=F ESCF= -1.373706 Diff=-0.599D-09 RMSDP= 0.246D-06. It= 22 PL= 0.198D-06 DiagD=F ESCF= -1.373706 Diff=-0.724D-09 RMSDP= 0.879D-07. Energy= -0.050483763676 NIter= 23. Dipole moment= 2.075657 -0.021725 -0.701431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028031 0.000086901 -0.000072232 2 6 -0.000227092 -0.000012969 0.000026352 3 6 0.000112343 0.000243717 0.000164115 4 6 0.000035980 -0.000122904 0.000030161 5 6 -0.000023073 0.000116413 -0.000198427 6 6 0.000062765 -0.000221107 -0.000224931 7 1 0.000090971 -0.000010051 -0.000043375 8 1 0.000057786 0.000234050 -0.000470256 9 1 0.000006844 0.000020036 0.000000854 10 1 -0.000058367 -0.000029793 0.000125250 11 1 -0.000115209 -0.000018475 0.000089776 12 1 0.000086836 0.000027784 -0.000144280 13 1 0.000049548 -0.000053304 0.000001862 14 1 -0.000022647 0.000015048 -0.000016065 15 6 0.000266727 -0.000540974 0.000337048 16 6 -0.000374916 0.000070201 -0.000137499 17 8 -0.000125505 -0.000075593 0.000336740 18 1 0.000085811 0.000318254 0.000101536 19 1 0.000092202 0.000014805 0.000154103 20 6 0.000073715 -0.000017907 0.000157124 21 8 -0.000031300 -0.000026387 0.000054838 22 6 -0.000036565 -0.000026143 -0.000212554 23 8 0.000021179 0.000008399 -0.000060140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540974 RMS 0.000157918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001116031 RMS 0.000237269 Search for a saddle point. Step number 38 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Eigenvalues --- -0.10920 0.00248 0.00959 0.01086 0.01476 Eigenvalues --- 0.01778 0.01966 0.02328 0.02773 0.02884 Eigenvalues --- 0.03157 0.03231 0.03463 0.03975 0.04217 Eigenvalues --- 0.04741 0.05370 0.06392 0.06640 0.07585 Eigenvalues --- 0.08463 0.08933 0.09153 0.09722 0.10496 Eigenvalues --- 0.10720 0.11096 0.11703 0.12666 0.13553 Eigenvalues --- 0.15118 0.17147 0.20204 0.20847 0.21457 Eigenvalues --- 0.23682 0.28251 0.29367 0.31345 0.32001 Eigenvalues --- 0.32541 0.32980 0.34092 0.35168 0.35788 Eigenvalues --- 0.36041 0.37071 0.37320 0.38507 0.39461 Eigenvalues --- 0.40982 0.42682 0.43539 0.48267 0.55031 Eigenvalues --- 0.63213 0.64477 0.72919 0.81556 0.96821 Eigenvalues --- 1.19176 1.20519 2.878641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17025 0.14162 0.00411 -0.11139 0.15528 R6 R7 R8 R9 R10 1 -0.00479 -0.16167 0.04094 0.00959 -0.02146 R11 R12 R13 R14 R15 1 0.00671 -0.00136 0.01534 0.00459 -0.00295 R16 R17 R18 R19 R20 1 0.00139 -0.07728 0.20586 0.03934 -0.02160 R21 R22 R23 R24 R25 1 -0.00581 0.00960 -0.00865 -0.00150 0.00371 R26 A1 A2 A3 A4 1 0.00698 -0.00479 0.01157 0.04112 -0.01475 A5 A6 A7 A8 A9 1 -0.14902 0.05257 -0.06254 0.04334 0.01034 A10 A11 A12 A13 A14 1 -0.04233 -0.03995 -0.01438 -0.02806 0.01456 A15 A16 A17 A18 A19 1 0.02524 -0.01402 0.03430 -0.03096 -0.04474 A20 A21 A22 A23 A24 1 -0.01772 0.03500 0.00870 0.02090 0.00239 A25 A26 A27 A28 A29 1 -0.04323 -0.03973 0.01778 0.01072 -0.01824 A30 A31 A32 A33 A34 1 -0.04816 -0.09256 -0.04566 -0.01158 0.02525 A35 A36 A37 A38 A39 1 -0.07452 0.02109 -0.01058 -0.01054 0.01648 A40 A41 D1 D2 D3 1 -0.00203 -0.01450 0.00530 -0.05204 0.06026 D4 D5 D6 D7 D8 1 0.00292 0.15526 0.09792 0.20779 0.02723 D9 D10 D11 D12 D13 1 0.15525 -0.02531 0.18414 0.00358 0.07135 D14 D15 D16 D17 D18 1 0.10237 0.10877 -0.21726 0.05291 -0.16307 D19 D20 D21 D22 D23 1 0.10710 0.21730 0.18929 0.17423 -0.04640 D24 D25 D26 D27 D28 1 -0.07441 -0.08947 -0.01099 -0.04605 -0.03296 D29 D30 D31 D32 D33 1 0.00130 -0.03376 -0.02066 0.02681 -0.00825 D34 D35 D36 D37 D38 1 0.00484 -0.18729 -0.00265 -0.13773 0.04692 D39 D40 D41 D42 D43 1 -0.15672 0.02793 -0.08356 0.21482 -0.21195 D44 D45 D46 D47 D48 1 0.08643 0.04052 0.17371 -0.04544 -0.01938 D49 D50 D51 D52 D53 1 -0.14520 -0.11915 -0.10078 -0.10975 0.20530 D54 D55 D56 D57 D58 1 0.19632 0.07246 0.07957 -0.01805 -0.03860 RFO step: Lambda0=3.918937198D-07 Lambda=-8.81727476D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341035 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 0.00009 0.00000 0.00032 0.00032 2.63969 R2 2.63474 0.00003 0.00000 0.00022 0.00022 2.63497 R3 2.07774 -0.00005 0.00000 -0.00006 -0.00006 2.07769 R4 5.00362 -0.00008 0.00000 -0.00182 -0.00182 5.00179 R5 2.63534 0.00006 0.00000 -0.00008 -0.00008 2.63526 R6 2.07760 0.00005 0.00000 0.00006 0.00006 2.07766 R7 4.98732 -0.00014 0.00000 -0.00645 -0.00645 4.98087 R8 2.81573 -0.00030 0.00000 -0.00041 -0.00041 2.81532 R9 2.08302 0.00001 0.00000 0.00011 0.00011 2.08313 R10 2.87646 0.00034 0.00000 -0.00026 -0.00026 2.87620 R11 2.12330 0.00012 0.00000 0.00077 0.00078 2.12408 R12 2.12823 0.00000 0.00000 -0.00007 -0.00007 2.12816 R13 2.81459 0.00026 0.00000 0.00022 0.00022 2.81481 R14 2.12403 0.00000 0.00000 0.00002 0.00002 2.12405 R15 2.12810 0.00000 0.00000 0.00006 0.00006 2.12816 R16 2.08281 0.00002 0.00000 0.00004 0.00004 2.08285 R17 5.22055 -0.00031 0.00000 -0.02324 -0.02324 5.19730 R18 2.66445 0.00005 0.00000 0.00014 0.00014 2.66458 R19 2.06523 -0.00030 0.00000 -0.00044 -0.00044 2.06479 R20 2.81234 -0.00007 0.00000 -0.00003 -0.00003 2.81230 R21 2.06528 -0.00011 0.00000 -0.00055 -0.00055 2.06473 R22 2.81218 0.00013 0.00000 0.00002 0.00002 2.81219 R23 2.66344 0.00006 0.00000 0.00013 0.00013 2.66358 R24 2.66427 -0.00023 0.00000 0.00001 0.00001 2.66428 R25 2.30638 -0.00004 0.00000 0.00001 0.00001 2.30638 R26 2.30646 -0.00001 0.00000 -0.00002 -0.00002 2.30644 A1 2.06053 0.00010 0.00000 -0.00003 -0.00003 2.06050 A2 2.10191 -0.00035 0.00000 -0.00028 -0.00028 2.10163 A3 1.81701 0.00055 0.00000 0.00299 0.00298 1.81999 A4 2.10840 0.00024 0.00000 0.00007 0.00007 2.10847 A5 1.13997 -0.00071 0.00000 -0.00085 -0.00085 1.13912 A6 1.60943 0.00018 0.00000 -0.00317 -0.00317 1.60626 A7 2.06165 0.00016 0.00000 -0.00003 -0.00004 2.06162 A8 2.10177 -0.00013 0.00000 -0.00035 -0.00035 2.10143 A9 2.10689 -0.00004 0.00000 0.00045 0.00045 2.10734 A10 2.08776 -0.00002 0.00000 0.00126 0.00126 2.08902 A11 2.10208 0.00007 0.00000 -0.00023 -0.00023 2.10185 A12 2.02207 -0.00001 0.00000 -0.00030 -0.00030 2.02177 A13 1.98145 0.00000 0.00000 0.00010 0.00010 1.98155 A14 1.92714 -0.00031 0.00000 -0.00063 -0.00063 1.92651 A15 1.87238 0.00000 0.00000 0.00054 0.00054 1.87292 A16 1.91838 0.00036 0.00000 -0.00022 -0.00022 1.91816 A17 1.90486 -0.00004 0.00000 0.00066 0.00066 1.90552 A18 1.85463 -0.00002 0.00000 -0.00045 -0.00045 1.85419 A19 1.98024 0.00016 0.00000 0.00011 0.00011 1.98035 A20 1.92091 0.00002 0.00000 -0.00024 -0.00024 1.92068 A21 1.90491 -0.00009 0.00000 0.00036 0.00036 1.90527 A22 1.92403 -0.00008 0.00000 0.00024 0.00024 1.92427 A23 1.87306 -0.00002 0.00000 -0.00027 -0.00027 1.87280 A24 1.85583 0.00000 0.00000 -0.00022 -0.00022 1.85561 A25 2.08905 -0.00024 0.00000 -0.00002 -0.00002 2.08903 A26 2.10329 0.00014 0.00000 -0.00005 -0.00005 2.10324 A27 2.02274 0.00014 0.00000 -0.00047 -0.00047 2.02228 A28 2.20138 0.00056 0.00000 -0.00003 -0.00003 2.20135 A29 1.86666 0.00010 0.00000 0.00005 0.00005 1.86672 A30 2.10030 -0.00060 0.00000 -0.00065 -0.00065 2.09965 A31 2.19703 0.00023 0.00000 0.00142 0.00142 2.19845 A32 1.86791 -0.00020 0.00000 -0.00003 -0.00003 1.86788 A33 2.10077 -0.00001 0.00000 0.00017 0.00017 2.10094 A34 1.88339 -0.00005 0.00000 0.00006 0.00006 1.88345 A35 1.35418 -0.00026 0.00000 -0.00117 -0.00118 1.35300 A36 1.90312 0.00009 0.00000 -0.00007 -0.00007 1.90306 A37 2.35345 -0.00005 0.00000 0.00001 0.00001 2.35346 A38 2.02661 -0.00004 0.00000 0.00006 0.00006 2.02667 A39 1.90362 0.00007 0.00000 -0.00005 -0.00005 1.90356 A40 2.35372 -0.00001 0.00000 0.00006 0.00006 2.35378 A41 2.02585 -0.00005 0.00000 -0.00001 -0.00001 2.02584 D1 -0.00154 -0.00004 0.00000 0.00252 0.00252 0.00098 D2 2.96959 -0.00007 0.00000 0.00304 0.00304 2.97263 D3 -2.97633 0.00005 0.00000 0.00409 0.00409 -2.97224 D4 -0.00520 0.00002 0.00000 0.00461 0.00461 -0.00059 D5 -1.21049 0.00049 0.00000 0.00207 0.00207 -1.20842 D6 1.76064 0.00046 0.00000 0.00259 0.00259 1.76323 D7 0.60398 -0.00022 0.00000 -0.00176 -0.00176 0.60221 D8 -2.94146 -0.00010 0.00000 -0.00339 -0.00339 -2.94485 D9 -2.70506 -0.00037 0.00000 -0.00338 -0.00338 -2.70844 D10 0.03269 -0.00024 0.00000 -0.00501 -0.00501 0.02768 D11 2.23378 0.00005 0.00000 0.00144 0.00143 2.23522 D12 -1.31165 0.00017 0.00000 -0.00019 -0.00019 -1.31184 D13 0.96092 0.00096 0.00000 -0.00317 -0.00317 0.95775 D14 -1.04143 0.00112 0.00000 -0.00192 -0.00191 -1.04335 D15 3.09309 0.00076 0.00000 -0.00387 -0.00388 3.08922 D16 -0.60099 0.00011 0.00000 0.00077 0.00077 -0.60023 D17 2.95348 0.00001 0.00000 -0.00119 -0.00119 2.95229 D18 2.71158 0.00015 0.00000 0.00033 0.00033 2.71191 D19 -0.01713 0.00004 0.00000 -0.00163 -0.00163 -0.01875 D20 0.57615 -0.00014 0.00000 -0.00515 -0.00515 0.57100 D21 2.73952 0.00009 0.00000 -0.00586 -0.00586 2.73366 D22 -1.52978 -0.00009 0.00000 -0.00641 -0.00641 -1.53620 D23 -2.96003 -0.00003 0.00000 -0.00329 -0.00329 -2.96331 D24 -0.79666 0.00021 0.00000 -0.00399 -0.00400 -0.80065 D25 1.21722 0.00002 0.00000 -0.00455 -0.00455 1.21267 D26 -0.00048 -0.00001 0.00000 0.00587 0.00587 0.00540 D27 2.16462 0.00002 0.00000 0.00608 0.00608 2.17070 D28 -2.08813 -0.00003 0.00000 0.00589 0.00589 -2.08224 D29 -2.16860 0.00011 0.00000 0.00680 0.00680 -2.16180 D30 -0.00351 0.00014 0.00000 0.00701 0.00701 0.00351 D31 2.02694 0.00010 0.00000 0.00682 0.00682 2.03376 D32 2.08705 -0.00004 0.00000 0.00709 0.00708 2.09413 D33 -2.03104 -0.00001 0.00000 0.00730 0.00730 -2.02375 D34 -0.00060 -0.00006 0.00000 0.00710 0.00710 0.00650 D35 -0.57691 0.00021 0.00000 -0.00284 -0.00284 -0.57975 D36 2.95051 0.00008 0.00000 -0.00137 -0.00137 2.94914 D37 -2.74031 0.00013 0.00000 -0.00279 -0.00279 -2.74310 D38 0.78711 0.00000 0.00000 -0.00133 -0.00133 0.78579 D39 1.52881 0.00018 0.00000 -0.00251 -0.00251 1.52630 D40 -1.22695 0.00005 0.00000 -0.00104 -0.00104 -1.22799 D41 0.00116 -0.00001 0.00000 0.00448 0.00448 0.00564 D42 -2.63294 -0.00003 0.00000 0.00140 0.00140 -2.63154 D43 2.64006 -0.00011 0.00000 0.00303 0.00303 2.64310 D44 0.00596 -0.00013 0.00000 -0.00005 -0.00005 0.00592 D45 -1.41727 0.00020 0.00000 0.00057 0.00057 -1.41670 D46 2.28762 0.00007 0.00000 0.00198 0.00198 2.28960 D47 0.00074 0.00010 0.00000 0.00198 0.00198 0.00272 D48 -3.13839 -0.00006 0.00000 0.00241 0.00241 -3.13598 D49 2.67459 0.00040 0.00000 0.00083 0.00084 2.67542 D50 -0.46454 0.00024 0.00000 0.00126 0.00126 -0.46328 D51 -0.01082 0.00012 0.00000 -0.00190 -0.00190 -0.01273 D52 3.12686 0.00009 0.00000 -0.00076 -0.00076 3.12610 D53 -2.67850 0.00001 0.00000 -0.00522 -0.00522 -2.68372 D54 0.45919 -0.00002 0.00000 -0.00408 -0.00408 0.45511 D55 0.01126 -0.00006 0.00000 0.00314 0.00314 0.01440 D56 -3.12725 -0.00003 0.00000 0.00224 0.00224 -3.12501 D57 -0.00753 -0.00002 0.00000 -0.00317 -0.00317 -0.01070 D58 3.13212 0.00010 0.00000 -0.00351 -0.00351 3.12861 Item Value Threshold Converged? Maximum Force 0.001116 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.014915 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-4.220569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301985 -0.637754 -0.353458 2 6 0 -1.299382 0.753024 -0.483701 3 6 0 -0.091295 1.427312 -0.308916 4 6 0 0.899405 0.921603 0.682186 5 6 0 0.894104 -0.593407 0.827991 6 6 0 -0.095996 -1.270786 -0.054941 7 1 0 -0.003456 2.493472 -0.574913 8 1 0 1.932753 1.277075 0.419053 9 1 0 1.924614 -1.001963 0.642233 10 1 0 -0.007431 -2.367223 -0.124345 11 1 0 -2.184556 1.277193 -0.871658 12 1 0 -2.189335 -1.221700 -0.637078 13 1 0 0.634128 -0.861652 1.890407 14 1 0 0.648741 1.389726 1.675308 15 6 0 0.752440 -0.795303 -1.997939 16 6 0 0.741346 0.608033 -2.134787 17 8 0 2.977381 -0.044342 -1.755050 18 1 0 0.051060 -1.493319 -2.461301 19 1 0 0.025397 1.189991 -2.720054 20 6 0 2.148342 1.070901 -1.990899 21 8 0 2.706255 2.155535 -2.034349 22 6 0 2.165697 -1.197115 -1.761271 23 8 0 2.740607 -2.258937 -1.583310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396865 0.000000 3 C 2.394212 1.394521 0.000000 4 C 2.889684 2.494469 1.489803 0.000000 5 C 2.494112 2.888736 2.519301 1.522019 0.000000 6 C 1.394365 2.393278 2.710029 2.518084 1.489533 7 H 3.397027 2.171843 1.102346 2.205953 3.507503 8 H 3.837561 3.396511 2.156219 1.124014 2.178239 9 H 3.396320 3.839512 3.296961 2.180081 1.124000 10 H 2.172425 3.396206 3.799947 3.505598 2.205931 11 H 2.171286 1.099453 2.172776 3.471555 3.983227 12 H 1.099465 2.171422 3.395104 3.984284 3.471134 13 H 2.972137 3.461507 3.256166 2.170292 1.126175 14 H 3.468703 2.976894 2.118068 1.126172 2.170476 15 C 2.636248 2.983321 2.916283 3.186289 2.836673 16 C 2.983341 2.629007 2.167560 2.838775 3.200757 17 O 4.541979 4.532419 3.697816 3.345318 3.363572 18 H 2.646834 3.283390 3.630856 4.053770 3.512835 19 H 3.271601 2.635764 2.425598 3.522947 4.064946 20 C 4.183954 3.776174 2.823485 2.954237 3.505592 21 O 5.166609 4.518481 3.366558 3.488102 4.362747 22 C 3.784131 4.176362 3.753794 3.473175 2.947150 23 O 4.525851 5.157766 4.819978 4.317213 3.463803 6 7 8 9 10 6 C 0.000000 7 H 3.801128 0.000000 8 H 3.291213 2.493290 0.000000 9 H 2.154340 4.173364 2.289954 0.000000 10 H 1.102196 4.881535 4.164193 2.486840 0.000000 11 H 3.394305 2.514874 4.314877 4.936770 4.310466 12 H 2.173329 4.310967 4.934663 4.313872 2.517106 13 H 2.117747 4.212028 2.902665 1.800828 2.595682 14 H 3.259865 2.589810 1.799877 2.900909 4.217106 15 C 2.172825 3.662298 3.395547 2.896068 2.560994 16 C 2.925211 2.557893 2.896405 3.421118 3.668064 17 O 3.720239 4.088840 2.750293 2.787888 4.118747 18 H 2.421098 4.410888 4.417272 3.658355 2.495696 19 H 3.629461 2.510283 3.674177 4.440344 4.403698 20 C 3.777364 2.942611 2.428344 3.358601 4.466775 21 O 4.848746 3.096237 2.718304 4.212463 5.609594 22 C 2.834121 4.442196 3.306008 2.423435 2.961616 23 O 3.370262 5.579618 4.143123 2.683071 3.113200 11 12 13 14 15 11 H 0.000000 12 H 2.509884 0.000000 13 H 4.488724 3.806541 0.000000 14 H 3.811466 4.496816 2.261678 0.000000 15 C 3.766921 3.269219 3.890712 4.275261 0.000000 16 C 3.256405 3.765627 4.286451 3.890559 1.410036 17 O 5.401151 5.415809 4.410010 4.387081 2.360784 18 H 3.898805 2.901885 4.435802 5.077471 1.092641 19 H 2.882371 3.880732 5.082927 4.443834 2.234152 20 C 4.479873 5.089626 4.592618 3.973856 2.330517 21 O 5.103270 6.109409 5.366641 4.310613 3.539232 22 C 5.083140 4.497857 3.974040 4.561029 1.488207 23 O 6.104743 5.125967 4.296088 5.320455 2.503388 16 17 18 19 20 16 C 0.000000 17 O 2.360010 0.000000 18 H 2.235796 3.340910 0.000000 19 H 1.092610 3.342009 2.695879 0.000000 20 C 1.488149 1.409503 3.345907 2.247831 0.000000 21 O 2.503142 2.234050 4.532823 2.930779 1.220486 22 C 2.329560 1.409877 2.247102 3.346405 2.279677 23 O 3.538458 2.233828 2.930990 4.534276 3.406572 21 22 23 21 O 0.000000 22 C 3.406910 0.000000 23 O 4.437587 1.220515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.314551 0.663237 -0.677440 2 6 0 2.292295 -0.733305 -0.657275 3 6 0 1.348290 -1.364026 0.152500 4 6 0 0.957433 -0.744855 1.449948 5 6 0 0.985752 0.776772 1.430166 6 6 0 1.391801 1.345390 0.114679 7 1 0 1.174837 -2.449234 0.066452 8 1 0 -0.059914 -1.104571 1.764618 9 1 0 -0.015280 1.184795 1.738105 10 1 0 1.245884 2.431254 -0.005506 11 1 0 2.888446 -1.309766 -1.379144 12 1 0 2.928798 1.199539 -1.414938 13 1 0 1.725834 1.142742 2.196074 14 1 0 1.678664 -1.118187 2.230149 15 6 0 -0.286746 0.698236 -1.103861 16 6 0 -0.299931 -0.711711 -1.094965 17 8 0 -2.079721 0.017329 0.272695 18 1 0 0.073684 1.333992 -1.916123 19 1 0 0.053779 -1.361759 -1.898783 20 6 0 -1.438916 -1.131289 -0.234004 21 8 0 -1.911432 -2.204104 0.105678 22 6 0 -1.412948 1.148228 -0.241344 23 8 0 -1.859375 2.233166 0.095212 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194792 0.8803620 0.6753796 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6606657866 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518522 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390063 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276466 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.358D-02 DiagD=F ESCF= -1.411399 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373362 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.373721 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.561D-04 DiagD=F ESCF= -1.373932 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.232D-04 DiagD=F ESCF= -1.373839 Diff= 0.928D-04 RMSDP= 0.111D-04. It= 9 PL= 0.172D-04 DiagD=F ESCF= -1.373841 Diff=-0.197D-05 RMSDP= 0.167D-04. It= 10 PL= 0.830D-05 DiagD=F ESCF= -1.373844 Diff=-0.313D-05 RMSDP= 0.423D-05. It= 11 PL= 0.762D-05 DiagD=F ESCF= -1.373843 Diff= 0.984D-06 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.558D-05 DiagD=F ESCF= -1.373844 Diff=-0.161D-06 RMSDP= 0.908D-05. It= 13 PL= 0.231D-04 DiagD=F ESCF= -1.373844 Diff=-0.581D-07 RMSDP= 0.363D-05. It= 14 PL= 0.580D-05 DiagD=F ESCF= -1.373844 Diff= 0.119D-06 RMSDP= 0.275D-05. It= 15 PL= 0.460D-05 DiagD=F ESCF= -1.373844 Diff=-0.118D-06 RMSDP= 0.915D-05. It= 16 PL= 0.778D-06 DiagD=F ESCF= -1.373844 Diff=-0.735D-06 RMSDP= 0.135D-06. It= 17 PL= 0.386D-06 DiagD=F ESCF= -1.373844 Diff= 0.575D-06 RMSDP= 0.994D-07. Energy= -0.050488819850 NIter= 18. Dipole moment= 2.075510 -0.021205 -0.699845 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068165 0.000239853 -0.000025205 2 6 -0.000241083 -0.000212582 0.000127454 3 6 -0.000060961 0.000292857 0.000071422 4 6 0.000268093 -0.000044101 0.000026875 5 6 -0.000078975 0.000033747 -0.000130296 6 6 -0.000000953 -0.000165620 -0.000152702 7 1 0.000084372 -0.000031535 -0.000052850 8 1 -0.000109668 0.000178644 -0.000340358 9 1 -0.000013775 0.000004776 -0.000049314 10 1 -0.000057092 -0.000022764 0.000069211 11 1 -0.000048712 -0.000002851 0.000050268 12 1 0.000048057 0.000011509 -0.000024157 13 1 0.000045506 -0.000020835 -0.000001876 14 1 -0.000061401 -0.000029528 -0.000007303 15 6 0.000305015 -0.000391858 0.000221622 16 6 -0.000060616 0.000060124 0.000008776 17 8 -0.000089557 -0.000068365 0.000182564 18 1 -0.000055960 0.000215382 -0.000025081 19 1 0.000003694 0.000009773 -0.000020885 20 6 0.000010343 -0.000090797 0.000217153 21 8 -0.000014714 -0.000036541 0.000032512 22 6 0.000049443 0.000067888 -0.000154237 23 8 0.000010778 0.000002825 -0.000023592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391858 RMS 0.000127009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945722 RMS 0.000203618 Search for a saddle point. Step number 39 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Eigenvalues --- -0.10874 0.00270 0.01001 0.01054 0.01468 Eigenvalues --- 0.01757 0.01895 0.02318 0.02765 0.02881 Eigenvalues --- 0.03132 0.03227 0.03462 0.03979 0.04221 Eigenvalues --- 0.04734 0.05370 0.06402 0.06608 0.07591 Eigenvalues --- 0.08465 0.08932 0.09156 0.09718 0.10490 Eigenvalues --- 0.10716 0.11091 0.11702 0.12659 0.13545 Eigenvalues --- 0.15092 0.17146 0.20207 0.20860 0.21449 Eigenvalues --- 0.23632 0.28231 0.29343 0.31347 0.32004 Eigenvalues --- 0.32538 0.32993 0.34096 0.35149 0.35790 Eigenvalues --- 0.36033 0.37069 0.37320 0.38507 0.39463 Eigenvalues --- 0.40986 0.42683 0.43501 0.48254 0.55029 Eigenvalues --- 0.63038 0.64434 0.72925 0.81539 0.96671 Eigenvalues --- 1.19175 1.20518 2.865051000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17022 -0.14185 -0.00448 0.14198 -0.15515 R6 R7 R8 R9 R10 1 0.00498 0.17169 -0.04087 -0.00971 0.02211 R11 R12 R13 R14 R15 1 -0.00682 0.00132 -0.01491 -0.00475 0.00294 R16 R17 R18 R19 R20 1 -0.00143 0.08403 -0.20606 -0.03943 0.02203 R21 R22 R23 R24 R25 1 0.00542 -0.00911 0.00849 0.00154 -0.00369 R26 A1 A2 A3 A4 1 -0.00698 0.00493 -0.01113 -0.04129 0.01515 A5 A6 A7 A8 A9 1 0.14356 -0.04262 0.06211 -0.04376 -0.01024 A10 A11 A12 A13 A14 1 0.04062 0.04123 0.01537 0.02763 -0.01338 A15 A16 A17 A18 A19 1 -0.02684 0.01309 -0.03518 0.03385 0.04453 A20 A21 A22 A23 A24 1 0.01860 -0.03562 -0.00861 -0.02036 -0.00316 A25 A26 A27 A28 A29 1 0.04320 0.04072 -0.01747 -0.01076 0.01793 A30 A31 A32 A33 A34 1 0.04515 0.09386 0.04582 0.00935 -0.02541 A35 A36 A37 A38 A39 1 0.06795 -0.02088 0.01004 0.01085 -0.01612 A40 A41 D1 D2 D3 1 0.00195 0.01422 -0.00558 0.04703 -0.06653 D4 D5 D6 D7 D8 1 -0.01392 -0.14937 -0.09676 -0.20708 -0.02362 D9 D10 D11 D12 D13 1 -0.14854 0.03493 -0.18666 -0.00320 -0.07400 D14 D15 D16 D17 D18 1 -0.10539 -0.10779 0.21415 -0.05940 0.16473 D19 D20 D21 D22 D23 1 -0.10882 -0.21066 -0.18330 -0.16509 0.05634 D24 D25 D26 D27 D28 1 0.08370 0.10191 0.00486 0.04056 0.02670 D29 D30 D31 D32 D33 1 -0.00792 0.02778 0.01391 -0.03589 -0.00019 D34 D35 D36 D37 D38 1 -0.01405 0.19046 0.00288 0.13981 -0.04777 D39 D40 D41 D42 D43 1 0.15936 -0.02822 0.09059 -0.20800 0.21099 D44 D45 D46 D47 D48 1 -0.08760 -0.04340 -0.16842 0.04261 0.01899 D49 D50 D51 D52 D53 1 0.13582 0.11220 0.10557 0.11260 -0.20143 D54 D55 D56 D57 D58 1 -0.19440 -0.07912 -0.08468 0.02397 0.04260 RFO step: Lambda0=1.867787151D-07 Lambda=-3.65362513D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108954 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63969 -0.00008 0.00000 -0.00042 -0.00042 2.63928 R2 2.63497 -0.00009 0.00000 -0.00001 -0.00001 2.63496 R3 2.07769 -0.00004 0.00000 -0.00001 -0.00001 2.07767 R4 5.00179 0.00002 0.00000 -0.00439 -0.00439 4.99740 R5 2.63526 -0.00004 0.00000 0.00005 0.00005 2.63531 R6 2.07766 0.00002 0.00000 0.00000 0.00000 2.07766 R7 4.98087 -0.00001 0.00000 -0.00097 -0.00097 4.97990 R8 2.81532 -0.00018 0.00000 0.00024 0.00024 2.81556 R9 2.08313 -0.00001 0.00000 -0.00007 -0.00007 2.08307 R10 2.87620 0.00032 0.00000 0.00011 0.00011 2.87631 R11 2.12408 -0.00004 0.00000 -0.00020 -0.00020 2.12388 R12 2.12816 -0.00001 0.00000 -0.00001 -0.00001 2.12815 R13 2.81481 0.00014 0.00000 0.00004 0.00004 2.81485 R14 2.12405 -0.00001 0.00000 -0.00003 -0.00003 2.12402 R15 2.12816 -0.00001 0.00000 0.00000 0.00000 2.12816 R16 2.08285 0.00001 0.00000 0.00003 0.00003 2.08288 R17 5.19730 -0.00020 0.00000 -0.00255 -0.00255 5.19475 R18 2.66458 -0.00002 0.00000 0.00006 0.00006 2.66464 R19 2.06479 -0.00003 0.00000 0.00015 0.00015 2.06495 R20 2.81230 0.00001 0.00000 0.00009 0.00009 2.81240 R21 2.06473 0.00002 0.00000 0.00014 0.00014 2.06488 R22 2.81219 0.00005 0.00000 -0.00022 -0.00022 2.81197 R23 2.66358 -0.00002 0.00000 0.00002 0.00002 2.66360 R24 2.66428 -0.00022 0.00000 -0.00022 -0.00022 2.66406 R25 2.30638 -0.00004 0.00000 0.00001 0.00001 2.30639 R26 2.30644 0.00000 0.00000 0.00000 0.00000 2.30644 A1 2.06050 0.00015 0.00000 0.00016 0.00016 2.06066 A2 2.10163 -0.00033 0.00000 0.00010 0.00010 2.10173 A3 1.81999 0.00042 0.00000 0.00068 0.00068 1.82067 A4 2.10847 0.00017 0.00000 -0.00039 -0.00039 2.10809 A5 1.13912 -0.00063 0.00000 0.00053 0.00053 1.13966 A6 1.60626 0.00023 0.00000 -0.00189 -0.00189 1.60437 A7 2.06162 0.00016 0.00000 0.00022 0.00022 2.06184 A8 2.10143 -0.00008 0.00000 0.00029 0.00029 2.10172 A9 2.10734 -0.00008 0.00000 -0.00038 -0.00038 2.10697 A10 2.08902 -0.00007 0.00000 0.00048 0.00048 2.08950 A11 2.10185 0.00008 0.00000 -0.00007 -0.00007 2.10178 A12 2.02177 0.00003 0.00000 0.00004 0.00004 2.02181 A13 1.98155 -0.00001 0.00000 -0.00026 -0.00026 1.98128 A14 1.92651 -0.00027 0.00000 -0.00016 -0.00016 1.92635 A15 1.87292 0.00002 0.00000 0.00015 0.00015 1.87307 A16 1.91816 0.00033 0.00000 0.00056 0.00056 1.91873 A17 1.90552 -0.00007 0.00000 -0.00015 -0.00015 1.90537 A18 1.85419 0.00000 0.00000 -0.00015 -0.00015 1.85404 A19 1.98035 0.00011 0.00000 0.00036 0.00036 1.98071 A20 1.92068 0.00004 0.00000 -0.00003 -0.00003 1.92065 A21 1.90527 -0.00009 0.00000 -0.00019 -0.00019 1.90508 A22 1.92427 -0.00009 0.00000 -0.00013 -0.00013 1.92414 A23 1.87280 0.00001 0.00000 -0.00020 -0.00020 1.87260 A24 1.85561 0.00001 0.00000 0.00016 0.00016 1.85577 A25 2.08903 -0.00021 0.00000 -0.00001 -0.00001 2.08902 A26 2.10324 0.00010 0.00000 -0.00031 -0.00032 2.10292 A27 2.02228 0.00014 0.00000 -0.00006 -0.00006 2.02222 A28 2.20135 0.00051 0.00000 -0.00004 -0.00004 2.20131 A29 1.86672 0.00001 0.00000 0.00000 0.00000 1.86672 A30 2.09965 -0.00046 0.00000 0.00026 0.00027 2.09991 A31 2.19845 0.00008 0.00000 -0.00032 -0.00032 2.19812 A32 1.86788 -0.00012 0.00000 -0.00002 -0.00002 1.86786 A33 2.10094 0.00006 0.00000 0.00073 0.00073 2.10166 A34 1.88345 -0.00007 0.00000 0.00007 0.00007 1.88352 A35 1.35300 -0.00012 0.00000 0.00080 0.00080 1.35381 A36 1.90306 0.00009 0.00000 0.00001 0.00001 1.90307 A37 2.35346 -0.00004 0.00000 0.00013 0.00013 2.35359 A38 2.02667 -0.00006 0.00000 -0.00014 -0.00014 2.02653 A39 1.90356 0.00009 0.00000 -0.00007 -0.00007 1.90349 A40 2.35378 -0.00003 0.00000 -0.00005 -0.00005 2.35372 A41 2.02584 -0.00005 0.00000 0.00013 0.00013 2.02597 D1 0.00098 -0.00004 0.00000 0.00042 0.00042 0.00140 D2 2.97263 -0.00009 0.00000 0.00129 0.00129 2.97392 D3 -2.97224 0.00004 0.00000 0.00131 0.00131 -2.97093 D4 -0.00059 -0.00001 0.00000 0.00219 0.00219 0.00160 D5 -1.20842 0.00047 0.00000 -0.00052 -0.00052 -1.20894 D6 1.76323 0.00042 0.00000 0.00036 0.00036 1.76358 D7 0.60221 -0.00016 0.00000 -0.00090 -0.00090 0.60131 D8 -2.94485 -0.00003 0.00000 -0.00200 -0.00200 -2.94685 D9 -2.70844 -0.00029 0.00000 -0.00175 -0.00175 -2.71019 D10 0.02768 -0.00016 0.00000 -0.00284 -0.00284 0.02484 D11 2.23522 -0.00003 0.00000 0.00012 0.00012 2.23534 D12 -1.31184 0.00009 0.00000 -0.00097 -0.00097 -1.31282 D13 0.95775 0.00090 0.00000 0.00056 0.00056 0.95832 D14 -1.04335 0.00095 0.00000 0.00062 0.00062 -1.04273 D15 3.08922 0.00071 0.00000 0.00019 0.00019 3.08941 D16 -0.60023 0.00011 0.00000 0.00085 0.00085 -0.59937 D17 2.95229 0.00000 0.00000 -0.00040 -0.00040 2.95189 D18 2.71191 0.00015 0.00000 -0.00009 -0.00009 2.71182 D19 -0.01875 0.00004 0.00000 -0.00135 -0.00135 -0.02010 D20 0.57100 -0.00015 0.00000 -0.00192 -0.00192 0.56908 D21 2.73366 0.00006 0.00000 -0.00149 -0.00149 2.73217 D22 -1.53620 -0.00007 0.00000 -0.00167 -0.00167 -1.53786 D23 -2.96331 -0.00003 0.00000 -0.00075 -0.00075 -2.96407 D24 -0.80065 0.00018 0.00000 -0.00033 -0.00033 -0.80098 D25 1.21267 0.00005 0.00000 -0.00050 -0.00050 1.21217 D26 0.00540 0.00000 0.00000 0.00147 0.00147 0.00687 D27 2.17070 -0.00001 0.00000 0.00155 0.00155 2.17225 D28 -2.08224 -0.00003 0.00000 0.00162 0.00162 -2.08062 D29 -2.16180 0.00011 0.00000 0.00144 0.00144 -2.16036 D30 0.00351 0.00011 0.00000 0.00152 0.00152 0.00502 D31 2.03376 0.00009 0.00000 0.00158 0.00158 2.03534 D32 2.09413 -0.00004 0.00000 0.00138 0.00138 2.09552 D33 -2.02375 -0.00004 0.00000 0.00146 0.00146 -2.02229 D34 0.00650 -0.00006 0.00000 0.00153 0.00153 0.00803 D35 -0.57975 0.00018 0.00000 -0.00016 -0.00016 -0.57992 D36 2.94914 0.00007 0.00000 0.00095 0.00095 2.95008 D37 -2.74310 0.00012 0.00000 -0.00029 -0.00029 -2.74340 D38 0.78579 0.00000 0.00000 0.00081 0.00081 0.78660 D39 1.52630 0.00014 0.00000 -0.00031 -0.00031 1.52600 D40 -1.22799 0.00003 0.00000 0.00080 0.00080 -1.22719 D41 0.00564 -0.00001 0.00000 -0.00033 -0.00033 0.00532 D42 -2.63154 -0.00006 0.00000 -0.00132 -0.00132 -2.63286 D43 2.64310 -0.00004 0.00000 0.00021 0.00021 2.64331 D44 0.00592 -0.00010 0.00000 -0.00078 -0.00078 0.00513 D45 -1.41670 0.00020 0.00000 0.00042 0.00042 -1.41628 D46 2.28960 0.00007 0.00000 -0.00010 -0.00010 2.28949 D47 0.00272 0.00006 0.00000 0.00136 0.00136 0.00408 D48 -3.13598 -0.00008 0.00000 0.00147 0.00147 -3.13451 D49 2.67542 0.00035 0.00000 0.00176 0.00176 2.67719 D50 -0.46328 0.00021 0.00000 0.00187 0.00187 -0.46141 D51 -0.01273 0.00010 0.00000 -0.00003 -0.00003 -0.01276 D52 3.12610 0.00005 0.00000 -0.00029 -0.00029 3.12581 D53 -2.68372 0.00004 0.00000 -0.00062 -0.00062 -2.68434 D54 0.45511 -0.00001 0.00000 -0.00087 -0.00087 0.45424 D55 0.01440 -0.00007 0.00000 0.00089 0.00089 0.01529 D56 -3.12501 -0.00002 0.00000 0.00109 0.00109 -3.12391 D57 -0.01070 0.00001 0.00000 -0.00138 -0.00138 -0.01209 D58 3.12861 0.00012 0.00000 -0.00147 -0.00147 3.12714 Item Value Threshold Converged? Maximum Force 0.000946 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.004509 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.733593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.301518 -0.638084 -0.354241 2 6 0 -1.299688 0.752538 -0.483799 3 6 0 -0.092151 1.427723 -0.308474 4 6 0 0.899743 0.922244 0.681739 5 6 0 0.894269 -0.592805 0.827745 6 6 0 -0.095437 -1.270710 -0.055261 7 1 0 -0.005083 2.493939 -0.574357 8 1 0 1.932577 1.278023 0.417457 9 1 0 1.924826 -1.001423 0.642476 10 1 0 -0.007184 -2.367266 -0.123450 11 1 0 -2.185221 1.276735 -0.870896 12 1 0 -2.187968 -1.222602 -0.639464 13 1 0 0.633736 -0.860689 1.890115 14 1 0 0.650187 1.390388 1.675127 15 6 0 0.752179 -0.795253 -1.997670 16 6 0 0.741672 0.608136 -2.134327 17 8 0 2.977208 -0.045227 -1.753820 18 1 0 0.049931 -1.492870 -2.460509 19 1 0 0.025421 1.190257 -2.719205 20 6 0 2.148690 1.070379 -1.989863 21 8 0 2.707232 2.154700 -2.033170 22 6 0 2.165397 -1.197757 -1.761632 23 8 0 2.740016 -2.260011 -1.585312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.394206 1.394546 0.000000 4 C 2.890230 2.494950 1.489928 0.000000 5 C 2.494118 2.888519 2.519236 1.522078 0.000000 6 C 1.394359 2.393198 2.710289 2.518451 1.489554 7 H 3.396876 2.171792 1.102311 2.206062 3.507522 8 H 3.837494 3.396459 2.156133 1.123908 2.178628 9 H 3.396286 3.839579 3.297462 2.180099 1.123985 10 H 2.172242 3.396114 3.800447 3.505955 2.205924 11 H 2.171265 1.099452 2.172569 3.471792 3.982941 12 H 1.099457 2.171278 3.395030 3.984959 3.471244 13 H 2.971851 3.460650 3.255386 2.170204 1.126175 14 H 3.470186 2.978226 2.118286 1.126170 2.170412 15 C 2.635001 2.982887 2.916830 3.186032 2.836220 16 C 2.982682 2.629114 2.168115 2.837935 3.199909 17 O 4.540683 4.532243 3.698591 3.344221 3.361988 18 H 2.644511 3.281876 3.630607 4.053231 3.512213 19 H 3.270573 2.635251 2.425250 3.521745 4.063872 20 C 4.183067 3.776316 2.824205 2.952841 3.504094 21 O 5.166093 4.519072 3.367434 3.486645 4.361244 22 C 3.783317 4.176520 3.755175 3.473665 2.947306 23 O 4.525504 5.158293 4.821915 4.318897 3.465430 6 7 8 9 10 6 C 0.000000 7 H 3.801342 0.000000 8 H 3.291252 2.493325 0.000000 9 H 2.154255 4.174061 2.290539 0.000000 10 H 1.102213 4.882072 4.164539 2.486933 0.000000 11 H 3.394397 2.514463 4.314640 4.936880 4.310598 12 H 2.173084 4.310673 4.934481 4.313626 2.516415 13 H 2.117616 4.211323 2.903412 1.800923 2.595187 14 H 3.260620 2.589861 1.799691 2.900317 4.217462 15 C 2.171973 3.663065 3.394798 2.896201 2.561358 16 C 2.924607 2.558789 2.894582 3.420697 3.668436 17 O 3.718611 4.090545 2.748943 2.786406 4.117836 18 H 2.419857 4.410810 4.416435 3.658588 2.495931 19 H 3.628713 2.510157 3.672002 4.439831 4.403972 20 C 3.776174 2.944303 2.425904 3.357334 4.466396 21 O 4.847732 3.098365 2.715552 4.210980 5.609211 22 C 2.833443 4.444010 3.306376 2.424079 2.961672 23 O 3.370396 5.581902 4.144964 2.685446 3.113785 11 12 13 14 15 11 H 0.000000 12 H 2.510030 0.000000 13 H 4.487570 3.806805 0.000000 14 H 3.812439 4.498908 2.261380 0.000000 15 C 3.767104 3.266775 3.890139 4.275146 0.000000 16 C 3.257297 3.764174 4.285467 3.890017 1.410066 17 O 5.401649 5.413599 4.408527 4.385625 2.360669 18 H 3.897882 2.897834 4.434908 5.077103 1.092722 19 H 2.882821 3.878956 5.081560 4.443033 2.234063 20 C 4.480787 5.088020 4.591116 3.972414 2.330427 21 O 5.104684 6.108319 5.365083 4.308953 3.539168 22 C 5.083739 4.495739 3.974275 4.561324 1.488257 23 O 6.105483 5.124049 4.298036 5.321961 2.503408 16 17 18 19 20 16 C 0.000000 17 O 2.359935 0.000000 18 H 2.235872 3.341262 0.000000 19 H 1.092686 3.342370 2.695681 0.000000 20 C 1.488032 1.409516 3.346124 2.248240 0.000000 21 O 2.503102 2.233965 4.533060 2.931366 1.220490 22 C 2.329623 1.409761 2.247380 3.346499 2.279652 23 O 3.538511 2.233814 2.931046 4.534213 3.406585 21 22 23 21 O 0.000000 22 C 3.406800 0.000000 23 O 4.437490 1.220515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.313274 0.666268 -0.676735 2 6 0 2.293371 -0.730108 -0.657912 3 6 0 1.350584 -1.363483 0.151253 4 6 0 0.957393 -0.746415 1.449140 5 6 0 0.984491 0.775316 1.431123 6 6 0 1.389862 1.346298 0.116428 7 1 0 1.178929 -2.448821 0.063700 8 1 0 -0.059777 -1.107887 1.761986 9 1 0 -0.016802 1.182141 1.739746 10 1 0 1.243783 2.432382 -0.001706 11 1 0 2.890964 -1.305147 -1.379722 12 1 0 2.925564 1.204403 -1.414514 13 1 0 1.724534 1.140786 2.197306 14 1 0 1.677991 -1.119881 2.229857 15 6 0 -0.286805 0.698929 -1.103067 16 6 0 -0.299041 -0.711062 -1.095266 17 8 0 -2.079038 0.015796 0.273156 18 1 0 0.074203 1.335565 -1.914491 19 1 0 0.055923 -1.360012 -1.899522 20 6 0 -1.437554 -1.132013 -0.234552 21 8 0 -1.909587 -2.205320 0.104257 22 6 0 -1.413918 1.147507 -0.240917 23 8 0 -1.862032 2.231906 0.095136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195086 0.8804730 0.6754308 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6755332318 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518034 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390236 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276562 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.411458 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373433 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.632D-03 DiagD=F ESCF= -1.373791 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.526D-04 DiagD=F ESCF= -1.374002 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.242D-04 DiagD=F ESCF= -1.373910 Diff= 0.924D-04 RMSDP= 0.111D-04. It= 9 PL= 0.178D-04 DiagD=F ESCF= -1.373912 Diff=-0.198D-05 RMSDP= 0.167D-04. It= 10 PL= 0.841D-05 DiagD=F ESCF= -1.373915 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.770D-05 DiagD=F ESCF= -1.373914 Diff= 0.100D-05 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.563D-05 DiagD=F ESCF= -1.373914 Diff=-0.161D-06 RMSDP= 0.914D-05. It= 13 PL= 0.234D-04 DiagD=F ESCF= -1.373914 Diff=-0.575D-07 RMSDP= 0.362D-05. It= 14 PL= 0.585D-05 DiagD=F ESCF= -1.373914 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.462D-05 DiagD=F ESCF= -1.373914 Diff=-0.118D-06 RMSDP= 0.915D-05. It= 16 PL= 0.773D-06 DiagD=F ESCF= -1.373915 Diff=-0.735D-06 RMSDP= 0.134D-06. It= 17 PL= 0.398D-06 DiagD=F ESCF= -1.373914 Diff= 0.574D-06 RMSDP= 0.985D-07. Energy= -0.050491412096 NIter= 18. Dipole moment= 2.076016 -0.019247 -0.698955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032700 0.000055621 -0.000032020 2 6 -0.000200025 0.000076761 0.000196274 3 6 0.000015940 0.000174031 0.000099385 4 6 0.000037180 -0.000073393 -0.000012255 5 6 -0.000050859 0.000052999 -0.000094593 6 6 0.000013437 -0.000138831 -0.000070937 7 1 0.000086967 -0.000018461 -0.000047959 8 1 -0.000047430 0.000155895 -0.000327919 9 1 -0.000004818 0.000009770 -0.000049696 10 1 -0.000014070 -0.000012372 0.000024436 11 1 -0.000056273 -0.000023470 0.000010323 12 1 -0.000000528 0.000017149 0.000023486 13 1 0.000061464 -0.000026944 0.000008506 14 1 -0.000073544 -0.000022150 -0.000010149 15 6 0.000281370 -0.000437663 0.000174446 16 6 -0.000178471 0.000039377 -0.000011858 17 8 -0.000004818 -0.000051630 0.000147991 18 1 0.000019266 0.000243002 -0.000072261 19 1 0.000090361 0.000004267 -0.000012468 20 6 0.000025218 -0.000037907 0.000147465 21 8 -0.000019148 -0.000021907 0.000043888 22 6 -0.000021337 0.000029537 -0.000124231 23 8 0.000007418 0.000006319 -0.000009853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000437663 RMS 0.000108659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000851433 RMS 0.000178408 Search for a saddle point. Step number 40 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Eigenvalues --- -0.10776 0.00269 0.00986 0.01075 0.01462 Eigenvalues --- 0.01748 0.01853 0.02350 0.02769 0.02882 Eigenvalues --- 0.03108 0.03241 0.03458 0.03986 0.04236 Eigenvalues --- 0.04739 0.05380 0.06457 0.06596 0.07585 Eigenvalues --- 0.08468 0.08931 0.09168 0.09714 0.10485 Eigenvalues --- 0.10720 0.11082 0.11704 0.12653 0.13553 Eigenvalues --- 0.15070 0.17146 0.20212 0.20864 0.21444 Eigenvalues --- 0.23598 0.28195 0.29340 0.31350 0.32012 Eigenvalues --- 0.32536 0.32990 0.34099 0.35131 0.35793 Eigenvalues --- 0.36023 0.37068 0.37317 0.38512 0.39459 Eigenvalues --- 0.40993 0.42685 0.43468 0.48243 0.55025 Eigenvalues --- 0.62863 0.64432 0.72932 0.81526 0.96541 Eigenvalues --- 1.19174 1.20518 2.841611000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17096 -0.14186 -0.00508 0.18170 -0.15489 R6 R7 R8 R9 R10 1 0.00527 0.18145 -0.04156 -0.00982 0.02292 R11 R12 R13 R14 R15 1 -0.00669 0.00131 -0.01421 -0.00505 0.00295 R16 R17 R18 R19 R20 1 -0.00147 0.09176 -0.20623 -0.03992 0.02270 R21 R22 R23 R24 R25 1 0.00450 -0.00827 0.00850 0.00148 -0.00371 R26 A1 A2 A3 A4 1 -0.00693 0.00435 -0.01126 -0.04119 0.01704 A5 A6 A7 A8 A9 1 0.13511 -0.02851 0.06189 -0.04533 -0.00952 A10 A11 A12 A13 A14 1 0.03856 0.04252 0.01627 0.02763 -0.01270 A15 A16 A17 A18 A19 1 -0.02802 0.01237 -0.03591 0.03590 0.04380 A20 A21 A22 A23 A24 1 0.01997 -0.03649 -0.00810 -0.02044 -0.00340 A25 A26 A27 A28 A29 1 0.04155 0.04335 -0.01681 -0.00964 0.01748 A30 A31 A32 A33 A34 1 0.04045 0.09774 0.04589 0.00619 -0.02580 A35 A36 A37 A38 A39 1 0.05957 -0.02062 0.00932 0.01131 -0.01548 A40 A41 D1 D2 D3 1 0.00176 0.01377 -0.00719 0.03874 -0.07581 D4 D5 D6 D7 D8 1 -0.02988 -0.14142 -0.09549 -0.20189 -0.01433 D9 D10 D11 D12 D13 1 -0.13588 0.05168 -0.18538 0.00218 -0.07791 D14 D15 D16 D17 D18 1 -0.10815 -0.10716 0.21051 -0.06458 0.16802 D19 D20 D21 D22 D23 1 -0.10706 -0.20524 -0.17831 -0.15797 0.06337 D24 D25 D26 D27 D28 1 0.09029 0.11064 0.00281 0.03974 0.02585 D29 D30 D31 D32 D33 1 -0.01032 0.02661 0.01272 -0.03991 -0.00299 D34 D35 D36 D37 D38 1 -0.01687 0.18744 -0.00459 0.13511 -0.05692 D39 D40 D41 D42 D43 1 0.15472 -0.03731 0.10245 -0.19699 0.21333 D44 D45 D46 D47 D48 1 -0.08611 -0.04753 -0.16328 0.03551 0.01287 D49 D50 D51 D52 D53 1 0.12182 0.09918 0.11016 0.11468 -0.20019 D54 D55 D56 D57 D58 1 -0.19567 -0.08816 -0.09174 0.03398 0.05183 RFO step: Lambda0=5.007013269D-08 Lambda=-4.29925681D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188435 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 0.00011 0.00000 0.00019 0.00019 2.63947 R2 2.63496 -0.00003 0.00000 0.00022 0.00022 2.63518 R3 2.07767 -0.00001 0.00000 0.00001 0.00001 2.07769 R4 4.99740 0.00009 0.00000 -0.00629 -0.00629 4.99111 R5 2.63531 -0.00009 0.00000 -0.00006 -0.00006 2.63525 R6 2.07766 0.00003 0.00000 -0.00001 -0.00001 2.07765 R7 4.97990 0.00003 0.00000 0.00033 0.00033 4.98023 R8 2.81556 -0.00027 0.00000 -0.00031 -0.00031 2.81524 R9 2.08307 0.00000 0.00000 0.00002 0.00002 2.08308 R10 2.87631 0.00024 0.00000 -0.00020 -0.00020 2.87611 R11 2.12388 0.00002 0.00000 0.00038 0.00038 2.12426 R12 2.12815 0.00000 0.00000 -0.00002 -0.00002 2.12813 R13 2.81485 0.00011 0.00000 0.00013 0.00013 2.81498 R14 2.12402 0.00000 0.00000 0.00002 0.00002 2.12404 R15 2.12816 0.00000 0.00000 0.00003 0.00003 2.12819 R16 2.08288 0.00001 0.00000 0.00006 0.00006 2.08294 R17 5.19475 -0.00017 0.00000 -0.00585 -0.00585 5.18890 R18 2.66464 -0.00001 0.00000 0.00024 0.00024 2.66488 R19 2.06495 -0.00010 0.00000 -0.00020 -0.00020 2.06474 R20 2.81240 -0.00001 0.00000 -0.00015 -0.00015 2.81225 R21 2.06488 -0.00006 0.00000 -0.00040 -0.00039 2.06448 R22 2.81197 0.00008 0.00000 -0.00002 -0.00002 2.81196 R23 2.66360 0.00002 0.00000 0.00015 0.00015 2.66375 R24 2.66406 -0.00014 0.00000 -0.00003 -0.00003 2.66403 R25 2.30639 -0.00003 0.00000 0.00001 0.00001 2.30640 R26 2.30644 0.00000 0.00000 -0.00002 -0.00002 2.30642 A1 2.06066 0.00011 0.00000 0.00009 0.00009 2.06074 A2 2.10173 -0.00030 0.00000 -0.00014 -0.00014 2.10160 A3 1.82067 0.00036 0.00000 0.00110 0.00110 1.82178 A4 2.10809 0.00018 0.00000 -0.00013 -0.00013 2.10796 A5 1.13966 -0.00054 0.00000 0.00103 0.00103 1.14069 A6 1.60437 0.00022 0.00000 -0.00289 -0.00289 1.60148 A7 2.06184 0.00010 0.00000 -0.00007 -0.00007 2.06177 A8 2.10172 -0.00008 0.00000 -0.00021 -0.00021 2.10151 A9 2.10697 -0.00003 0.00000 0.00031 0.00031 2.10728 A10 2.08950 -0.00006 0.00000 0.00054 0.00054 2.09004 A11 2.10178 0.00007 0.00000 0.00020 0.00020 2.10198 A12 2.02181 0.00002 0.00000 -0.00021 -0.00021 2.02160 A13 1.98128 0.00008 0.00000 0.00010 0.00010 1.98138 A14 1.92635 -0.00027 0.00000 -0.00071 -0.00071 1.92564 A15 1.87307 -0.00002 0.00000 0.00045 0.00045 1.87351 A16 1.91873 0.00023 0.00000 0.00017 0.00017 1.91889 A17 1.90537 -0.00006 0.00000 0.00030 0.00030 1.90567 A18 1.85404 0.00003 0.00000 -0.00031 -0.00031 1.85373 A19 1.98071 0.00007 0.00000 0.00013 0.00012 1.98083 A20 1.92065 0.00003 0.00000 -0.00028 -0.00028 1.92036 A21 1.90508 -0.00006 0.00000 0.00025 0.00025 1.90534 A22 1.92414 -0.00007 0.00000 0.00019 0.00019 1.92433 A23 1.87260 0.00003 0.00000 -0.00021 -0.00021 1.87239 A24 1.85577 0.00000 0.00000 -0.00008 -0.00008 1.85569 A25 2.08902 -0.00019 0.00000 0.00012 0.00012 2.08915 A26 2.10292 0.00011 0.00000 -0.00016 -0.00016 2.10276 A27 2.02222 0.00011 0.00000 -0.00048 -0.00049 2.02173 A28 2.20131 0.00042 0.00000 -0.00049 -0.00049 2.20082 A29 1.86672 0.00002 0.00000 0.00018 0.00018 1.86690 A30 2.09991 -0.00038 0.00000 0.00055 0.00055 2.10046 A31 2.19812 0.00010 0.00000 0.00049 0.00049 2.19861 A32 1.86786 -0.00010 0.00000 -0.00019 -0.00019 1.86767 A33 2.10166 0.00002 0.00000 0.00013 0.00013 2.10180 A34 1.88352 -0.00008 0.00000 0.00004 0.00004 1.88356 A35 1.35381 -0.00010 0.00000 0.00081 0.00080 1.35461 A36 1.90307 0.00008 0.00000 0.00003 0.00003 1.90310 A37 2.35359 -0.00004 0.00000 0.00007 0.00007 2.35366 A38 2.02653 -0.00004 0.00000 -0.00010 -0.00010 2.02643 A39 1.90349 0.00009 0.00000 -0.00009 -0.00009 1.90339 A40 2.35372 -0.00003 0.00000 0.00001 0.00001 2.35374 A41 2.02597 -0.00005 0.00000 0.00008 0.00008 2.02605 D1 0.00140 -0.00003 0.00000 0.00110 0.00110 0.00250 D2 2.97392 -0.00008 0.00000 0.00132 0.00132 2.97524 D3 -2.97093 0.00002 0.00000 0.00225 0.00226 -2.96867 D4 0.00160 -0.00003 0.00000 0.00247 0.00247 0.00407 D5 -1.20894 0.00041 0.00000 -0.00060 -0.00060 -1.20954 D6 1.76358 0.00036 0.00000 -0.00038 -0.00038 1.76320 D7 0.60131 -0.00014 0.00000 -0.00139 -0.00139 0.59992 D8 -2.94685 -0.00002 0.00000 -0.00296 -0.00296 -2.94980 D9 -2.71019 -0.00023 0.00000 -0.00255 -0.00255 -2.71274 D10 0.02484 -0.00012 0.00000 -0.00412 -0.00412 0.02072 D11 2.23534 -0.00003 0.00000 0.00043 0.00043 2.23577 D12 -1.31282 0.00009 0.00000 -0.00114 -0.00114 -1.31396 D13 0.95832 0.00080 0.00000 0.00139 0.00139 0.95971 D14 -1.04273 0.00085 0.00000 0.00165 0.00165 -1.04108 D15 3.08941 0.00063 0.00000 0.00054 0.00054 3.08995 D16 -0.59937 0.00008 0.00000 0.00031 0.00031 -0.59907 D17 2.95189 0.00000 0.00000 -0.00114 -0.00114 2.95075 D18 2.71182 0.00014 0.00000 0.00014 0.00014 2.71196 D19 -0.02010 0.00006 0.00000 -0.00131 -0.00131 -0.02141 D20 0.56908 -0.00009 0.00000 -0.00158 -0.00158 0.56750 D21 2.73217 0.00006 0.00000 -0.00184 -0.00184 2.73033 D22 -1.53786 -0.00006 0.00000 -0.00233 -0.00233 -1.54019 D23 -2.96407 0.00001 0.00000 -0.00011 -0.00011 -2.96418 D24 -0.80098 0.00016 0.00000 -0.00037 -0.00038 -0.80135 D25 1.21217 0.00004 0.00000 -0.00086 -0.00086 1.21131 D26 0.00687 -0.00001 0.00000 0.00144 0.00144 0.00831 D27 2.17225 -0.00003 0.00000 0.00156 0.00156 2.17381 D28 -2.08062 -0.00004 0.00000 0.00145 0.00145 -2.07917 D29 -2.16036 0.00011 0.00000 0.00218 0.00218 -2.15818 D30 0.00502 0.00009 0.00000 0.00230 0.00230 0.00732 D31 2.03534 0.00008 0.00000 0.00219 0.00219 2.03753 D32 2.09552 -0.00002 0.00000 0.00228 0.00228 2.09780 D33 -2.02229 -0.00004 0.00000 0.00240 0.00240 -2.01989 D34 0.00803 -0.00006 0.00000 0.00229 0.00229 0.01032 D35 -0.57992 0.00015 0.00000 -0.00003 -0.00003 -0.57995 D36 2.95008 0.00003 0.00000 0.00140 0.00140 2.95148 D37 -2.74340 0.00012 0.00000 0.00010 0.00010 -2.74330 D38 0.78660 0.00000 0.00000 0.00153 0.00153 0.78813 D39 1.52600 0.00014 0.00000 0.00021 0.00021 1.52621 D40 -1.22719 0.00002 0.00000 0.00165 0.00165 -1.22554 D41 0.00532 -0.00002 0.00000 -0.00116 -0.00116 0.00416 D42 -2.63286 -0.00005 0.00000 -0.00203 -0.00203 -2.63489 D43 2.64331 -0.00004 0.00000 -0.00047 -0.00047 2.64284 D44 0.00513 -0.00007 0.00000 -0.00135 -0.00135 0.00378 D45 -1.41628 0.00018 0.00000 0.00027 0.00027 -1.41601 D46 2.28949 0.00006 0.00000 -0.00035 -0.00035 2.28915 D47 0.00408 0.00004 0.00000 0.00257 0.00257 0.00666 D48 -3.13451 -0.00008 0.00000 0.00312 0.00312 -3.13139 D49 2.67719 0.00029 0.00000 0.00286 0.00286 2.68005 D50 -0.46141 0.00017 0.00000 0.00341 0.00341 -0.45800 D51 -0.01276 0.00008 0.00000 -0.00030 -0.00030 -0.01306 D52 3.12581 0.00005 0.00000 0.00042 0.00042 3.12623 D53 -2.68434 0.00002 0.00000 -0.00125 -0.00125 -2.68558 D54 0.45424 -0.00001 0.00000 -0.00052 -0.00052 0.45371 D55 0.01529 -0.00006 0.00000 0.00191 0.00191 0.01721 D56 -3.12391 -0.00004 0.00000 0.00134 0.00134 -3.12257 D57 -0.01209 0.00002 0.00000 -0.00276 -0.00276 -0.01484 D58 3.12714 0.00010 0.00000 -0.00319 -0.00319 3.12395 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.006791 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-2.125450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300684 -0.638657 -0.355411 2 6 0 -1.300232 0.752180 -0.483759 3 6 0 -0.093318 1.428292 -0.307989 4 6 0 0.899711 0.923270 0.681068 5 6 0 0.894929 -0.591647 0.827356 6 6 0 -0.094164 -1.270401 -0.055800 7 1 0 -0.006737 2.494556 -0.573877 8 1 0 1.932077 1.279525 0.414754 9 1 0 1.925887 -0.999497 0.642560 10 1 0 -0.005706 -2.367078 -0.122247 11 1 0 -2.186506 1.275661 -0.870110 12 1 0 -2.185910 -1.223854 -0.643058 13 1 0 0.634202 -0.859735 1.889644 14 1 0 0.652003 1.391834 1.674707 15 6 0 0.751339 -0.795488 -1.997431 16 6 0 0.741670 0.608066 -2.133772 17 8 0 2.976389 -0.046937 -1.750791 18 1 0 0.047938 -1.492031 -2.459886 19 1 0 0.026217 1.191086 -2.718340 20 6 0 2.148852 1.069299 -1.987773 21 8 0 2.708210 2.153254 -2.029853 22 6 0 2.164233 -1.199176 -1.761986 23 8 0 2.738434 -2.262159 -1.588795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396747 0.000000 3 C 2.394214 1.394512 0.000000 4 C 2.890613 2.495164 1.489761 0.000000 5 C 2.494367 2.888534 2.519087 1.521971 0.000000 6 C 1.394475 2.393446 2.710451 2.518522 1.489623 7 H 3.396918 2.171894 1.102321 2.205783 3.507294 8 H 3.837098 3.396062 2.155624 1.124109 2.178807 9 H 3.396603 3.839897 3.297710 2.179805 1.123995 10 H 2.172274 3.396508 3.800923 3.505922 2.205685 11 H 2.171222 1.099445 2.172720 3.472040 3.982897 12 H 1.099464 2.171293 3.394862 3.985537 3.471796 13 H 2.972025 3.460253 3.254834 2.170312 1.126190 14 H 3.472357 2.979825 2.118471 1.126157 2.170534 15 C 2.632798 2.982520 2.917680 3.185985 2.835770 16 C 2.981291 2.629197 2.168747 2.836840 3.198606 17 O 4.537684 4.531385 3.698795 3.341831 3.357980 18 H 2.641182 3.280110 3.630276 4.052750 3.511986 19 H 3.269871 2.635423 2.424943 3.520042 4.062605 20 C 4.181031 3.776083 2.824514 2.950321 3.500859 21 O 5.164277 4.518963 3.367335 3.483192 4.357307 22 C 3.781308 4.176622 3.756892 3.474523 2.947018 23 O 4.524541 5.159280 4.824802 4.322052 3.467983 6 7 8 9 10 6 C 0.000000 7 H 3.801441 0.000000 8 H 3.290774 2.492527 0.000000 9 H 2.154461 4.174106 2.290387 0.000000 10 H 1.102244 4.882567 4.164263 2.487220 0.000000 11 H 3.394618 2.514926 4.314349 4.937235 4.311002 12 H 2.173118 4.310470 4.933932 4.313933 2.516246 13 H 2.117526 4.210820 2.904515 1.800890 2.594084 14 H 3.261735 2.589607 1.799634 2.899409 4.217944 15 C 2.170334 3.664092 3.393885 2.896677 2.561119 16 C 2.923222 2.559733 2.891870 3.419743 3.668281 17 O 3.714587 4.091864 2.745846 2.781915 4.114378 18 H 2.418459 4.410543 4.415320 3.659843 2.496626 19 H 3.628020 2.509749 3.668297 4.438811 4.404685 20 C 3.773306 2.945679 2.421430 3.353845 4.464414 21 O 4.844750 3.099563 2.709593 4.206383 5.606934 22 C 2.831342 4.446164 3.306970 2.424566 2.959962 23 O 3.370055 5.585012 4.148246 2.689515 3.113210 11 12 13 14 15 11 H 0.000000 12 H 2.509806 0.000000 13 H 4.486931 3.807912 0.000000 14 H 3.814017 4.501956 2.261875 0.000000 15 C 3.767153 3.262707 3.889371 4.275377 0.000000 16 C 3.258334 3.761500 4.284141 3.889325 1.410193 17 O 5.401884 5.409394 4.404458 4.382564 2.360510 18 H 3.896184 2.891861 4.434176 5.077050 1.092616 19 H 2.884311 3.877143 5.080259 4.441934 2.234275 20 C 4.481862 5.084975 4.587995 3.969679 2.330357 21 O 5.106214 6.105774 5.361163 4.304825 3.539135 22 C 5.084210 4.491810 3.973741 4.561911 1.488176 23 O 6.106367 5.120709 4.300479 5.324970 2.503329 16 17 18 19 20 16 C 0.000000 17 O 2.360016 0.000000 18 H 2.235625 3.341697 0.000000 19 H 1.092477 3.342509 2.695623 0.000000 20 C 1.488023 1.409596 3.346212 2.248141 0.000000 21 O 2.503135 2.233973 4.533219 2.931360 1.220497 22 C 2.329814 1.409744 2.247561 3.346503 2.279736 23 O 3.538680 2.233848 2.930984 4.533971 3.406670 21 22 23 21 O 0.000000 22 C 3.406825 0.000000 23 O 4.437490 1.220506 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.310558 0.672668 -0.675153 2 6 0 2.295455 -0.723902 -0.658845 3 6 0 1.354502 -1.361870 0.148785 4 6 0 0.957923 -0.748893 1.447389 5 6 0 0.981292 0.772832 1.433137 6 6 0 1.385324 1.348252 0.119887 7 1 0 1.185641 -2.447447 0.058671 8 1 0 -0.059166 -1.113880 1.757125 9 1 0 -0.021089 1.176146 1.742873 10 1 0 1.237627 2.434555 0.005546 11 1 0 2.895561 -1.295380 -1.381387 12 1 0 2.919705 1.214110 -1.413123 13 1 0 1.720361 1.138494 2.200192 14 1 0 1.677538 -1.122795 2.228787 15 6 0 -0.287253 0.700393 -1.102044 16 6 0 -0.297026 -0.709755 -1.096472 17 8 0 -2.077263 0.012290 0.274324 18 1 0 0.073938 1.338439 -1.912135 19 1 0 0.059146 -1.357121 -1.901185 20 6 0 -1.434399 -1.133783 -0.235777 21 8 0 -1.904379 -2.208311 0.102042 22 6 0 -1.415725 1.145872 -0.240203 23 8 0 -1.867504 2.229021 0.094936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194446 0.8809424 0.6757002 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7215780615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518790 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390211 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276617 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.357D-02 DiagD=F ESCF= -1.411530 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.152D-02 DiagD=F ESCF= -1.373502 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.642D-03 DiagD=F ESCF= -1.373860 Diff=-0.357D-03 RMSDP= 0.115D-03. It= 7 PL= 0.557D-04 DiagD=F ESCF= -1.374069 Diff=-0.210D-03 RMSDP= 0.152D-04. It= 8 PL= 0.243D-04 DiagD=F ESCF= -1.373977 Diff= 0.924D-04 RMSDP= 0.109D-04. It= 9 PL= 0.178D-04 DiagD=F ESCF= -1.373979 Diff=-0.188D-05 RMSDP= 0.162D-04. It= 10 PL= 0.848D-05 DiagD=F ESCF= -1.373982 Diff=-0.296D-05 RMSDP= 0.414D-05. It= 11 PL= 0.768D-05 DiagD=F ESCF= -1.373981 Diff= 0.917D-06 RMSDP= 0.314D-05. 3-point extrapolation. It= 12 PL= 0.562D-05 DiagD=F ESCF= -1.373981 Diff=-0.154D-06 RMSDP= 0.891D-05. It= 13 PL= 0.233D-04 DiagD=F ESCF= -1.373981 Diff=-0.558D-07 RMSDP= 0.356D-05. It= 14 PL= 0.586D-05 DiagD=F ESCF= -1.373981 Diff= 0.114D-06 RMSDP= 0.270D-05. It= 15 PL= 0.461D-05 DiagD=F ESCF= -1.373981 Diff=-0.114D-06 RMSDP= 0.896D-05. It= 16 PL= 0.767D-06 DiagD=F ESCF= -1.373982 Diff=-0.704D-06 RMSDP= 0.128D-06. It= 17 PL= 0.402D-06 DiagD=F ESCF= -1.373981 Diff= 0.550D-06 RMSDP= 0.940D-07. Energy= -0.050493875228 NIter= 18. Dipole moment= 2.076281 -0.014720 -0.697773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064025 0.000177108 0.000010013 2 6 -0.000211083 -0.000090340 0.000212522 3 6 -0.000026552 0.000158547 0.000000930 4 6 0.000171744 -0.000001014 0.000030113 5 6 -0.000082244 0.000007354 -0.000037501 6 6 -0.000050569 -0.000104250 -0.000013876 7 1 0.000050526 -0.000018692 -0.000044273 8 1 -0.000101071 0.000103440 -0.000222688 9 1 -0.000019171 -0.000012799 -0.000070308 10 1 -0.000001212 -0.000003400 -0.000044949 11 1 -0.000032176 -0.000005568 -0.000011914 12 1 -0.000022362 0.000020454 0.000108805 13 1 0.000066145 -0.000000640 0.000010649 14 1 -0.000102381 -0.000041277 -0.000009449 15 6 0.000208317 -0.000314863 0.000157810 16 6 0.000008439 -0.000017813 0.000091020 17 8 0.000011608 -0.000042013 0.000040625 18 1 0.000027132 0.000159316 -0.000194142 19 1 0.000010983 0.000036593 -0.000103288 20 6 0.000015024 -0.000067750 0.000147438 21 8 -0.000011951 -0.000023341 0.000024209 22 6 0.000022935 0.000078043 -0.000115668 23 8 0.000003895 0.000002905 0.000033921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314863 RMS 0.000095534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000670316 RMS 0.000143985 Search for a saddle point. Step number 41 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Eigenvalues --- -0.10741 0.00146 0.00952 0.01236 0.01454 Eigenvalues --- 0.01741 0.01859 0.02366 0.02775 0.02880 Eigenvalues --- 0.03075 0.03222 0.03459 0.03989 0.04241 Eigenvalues --- 0.04741 0.05386 0.06458 0.06593 0.07586 Eigenvalues --- 0.08468 0.08930 0.09172 0.09713 0.10488 Eigenvalues --- 0.10718 0.11077 0.11703 0.12645 0.13561 Eigenvalues --- 0.15059 0.17146 0.20208 0.20865 0.21443 Eigenvalues --- 0.23582 0.28175 0.29350 0.31351 0.32015 Eigenvalues --- 0.32535 0.32995 0.34104 0.35123 0.35793 Eigenvalues --- 0.36018 0.37067 0.37316 0.38519 0.39455 Eigenvalues --- 0.40994 0.42691 0.43450 0.48227 0.55020 Eigenvalues --- 0.62760 0.64423 0.72933 0.81517 0.96444 Eigenvalues --- 1.19174 1.20518 2.821911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17099 -0.14204 -0.00553 0.20752 -0.15458 R6 R7 R8 R9 R10 1 0.00552 0.17990 -0.04158 -0.00992 0.02373 R11 R12 R13 R14 R15 1 -0.00702 0.00131 -0.01382 -0.00538 0.00298 R16 R17 R18 R19 R20 1 -0.00153 0.08731 -0.20669 -0.04007 0.02337 R21 R22 R23 R24 R25 1 0.00436 -0.00797 0.00851 0.00130 -0.00376 R26 A1 A2 A3 A4 1 -0.00688 0.00339 -0.01089 -0.04085 0.01845 A5 A6 A7 A8 A9 1 0.12801 -0.01819 0.06225 -0.04564 -0.01013 A10 A11 A12 A13 A14 1 0.03795 0.04205 0.01687 0.02719 -0.01162 A15 A16 A17 A18 A19 1 -0.02851 0.01243 -0.03670 0.03653 0.04334 A20 A21 A22 A23 A24 1 0.02142 -0.03783 -0.00790 -0.02125 -0.00244 A25 A26 A27 A28 A29 1 0.03943 0.04505 -0.01572 -0.00827 0.01704 A30 A31 A32 A33 A34 1 0.03758 0.09993 0.04611 0.00503 -0.02603 A35 A36 A37 A38 A39 1 0.05505 -0.02048 0.00891 0.01157 -0.01505 A40 A41 D1 D2 D3 1 0.00161 0.01351 -0.00909 0.03306 -0.08276 D4 D5 D6 D7 D8 1 -0.04062 -0.13538 -0.09324 -0.19533 -0.00640 D9 D10 D11 D12 D13 1 -0.12438 0.06456 -0.18163 0.00730 -0.08389 D14 D15 D16 D17 D18 1 -0.11262 -0.10923 0.21001 -0.06505 0.17127 D19 D20 D21 D22 D23 1 -0.10379 -0.20716 -0.17968 -0.15827 0.06111 D24 D25 D26 D27 D28 1 0.08860 0.11001 0.00864 0.04660 0.03394 D29 D30 D31 D32 D33 1 -0.00563 0.03234 0.01967 -0.03557 0.00239 D34 D35 D36 D37 D38 1 -0.01028 0.17893 -0.01461 0.12487 -0.06868 D39 D40 D41 D42 D43 1 0.14368 -0.04986 0.11402 -0.18819 0.22011 D44 D45 D46 D47 D48 1 -0.08210 -0.04894 -0.16020 0.02840 0.00539 D49 D50 D51 D52 D53 1 0.11175 0.08875 0.11047 0.11100 -0.20346 D54 D55 D56 D57 D58 1 -0.20293 -0.09298 -0.09341 0.04136 0.05951 RFO step: Lambda0=3.592964898D-08 Lambda=-3.92360400D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458617 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 -0.00004 0.00000 0.00009 0.00009 2.63956 R2 2.63518 -0.00010 0.00000 -0.00010 -0.00010 2.63508 R3 2.07769 -0.00002 0.00000 0.00007 0.00007 2.07776 R4 4.99111 0.00017 0.00000 -0.00717 -0.00717 4.98394 R5 2.63525 -0.00009 0.00000 0.00009 0.00009 2.63533 R6 2.07765 0.00003 0.00000 -0.00004 -0.00004 2.07761 R7 4.98023 0.00008 0.00000 0.00579 0.00579 4.98602 R8 2.81524 -0.00014 0.00000 -0.00004 -0.00004 2.81521 R9 2.08308 0.00000 0.00000 -0.00002 -0.00002 2.08307 R10 2.87611 0.00021 0.00000 -0.00014 -0.00014 2.87597 R11 2.12426 -0.00004 0.00000 -0.00016 -0.00016 2.12409 R12 2.12813 0.00000 0.00000 0.00004 0.00004 2.12816 R13 2.81498 0.00006 0.00000 -0.00008 -0.00008 2.81490 R14 2.12404 0.00000 0.00000 0.00007 0.00007 2.12411 R15 2.12819 -0.00001 0.00000 -0.00002 -0.00002 2.12817 R16 2.08294 0.00001 0.00000 0.00002 0.00002 2.08296 R17 5.18890 -0.00010 0.00000 0.01814 0.01814 5.20704 R18 2.66488 -0.00005 0.00000 0.00011 0.00011 2.66499 R19 2.06474 0.00002 0.00000 -0.00009 -0.00009 2.06465 R20 2.81225 0.00003 0.00000 -0.00034 -0.00034 2.81191 R21 2.06448 0.00005 0.00000 0.00008 0.00008 2.06457 R22 2.81196 0.00005 0.00000 0.00019 0.00018 2.81214 R23 2.66375 -0.00002 0.00000 -0.00008 -0.00008 2.66367 R24 2.66403 -0.00012 0.00000 0.00010 0.00010 2.66413 R25 2.30640 -0.00003 0.00000 0.00001 0.00001 2.30641 R26 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 A1 2.06074 0.00013 0.00000 0.00029 0.00029 2.06103 A2 2.10160 -0.00026 0.00000 -0.00012 -0.00012 2.10148 A3 1.82178 0.00024 0.00000 -0.00184 -0.00184 1.81994 A4 2.10796 0.00012 0.00000 -0.00018 -0.00018 2.10779 A5 1.14069 -0.00045 0.00000 0.00284 0.00284 1.14352 A6 1.60148 0.00024 0.00000 -0.00100 -0.00100 1.60048 A7 2.06177 0.00008 0.00000 -0.00021 -0.00021 2.06156 A8 2.10151 -0.00005 0.00000 0.00006 0.00006 2.10157 A9 2.10728 -0.00004 0.00000 0.00013 0.00013 2.10741 A10 2.09004 -0.00007 0.00000 -0.00071 -0.00071 2.08932 A11 2.10198 0.00005 0.00000 0.00035 0.00035 2.10233 A12 2.02160 0.00004 0.00000 -0.00010 -0.00010 2.02150 A13 1.98138 0.00004 0.00000 0.00014 0.00013 1.98151 A14 1.92564 -0.00020 0.00000 -0.00013 -0.00012 1.92552 A15 1.87351 -0.00001 0.00000 -0.00027 -0.00027 1.87325 A16 1.91889 0.00018 0.00000 0.00000 0.00000 1.91889 A17 1.90567 -0.00005 0.00000 0.00005 0.00005 1.90572 A18 1.85373 0.00004 0.00000 0.00021 0.00021 1.85395 A19 1.98083 0.00003 0.00000 0.00006 0.00005 1.98089 A20 1.92036 0.00004 0.00000 -0.00024 -0.00024 1.92012 A21 1.90534 -0.00005 0.00000 0.00021 0.00022 1.90555 A22 1.92433 -0.00007 0.00000 -0.00008 -0.00008 1.92425 A23 1.87239 0.00004 0.00000 0.00042 0.00043 1.87282 A24 1.85569 0.00000 0.00000 -0.00038 -0.00038 1.85530 A25 2.08915 -0.00015 0.00000 0.00087 0.00087 2.09002 A26 2.10276 0.00007 0.00000 -0.00021 -0.00021 2.10255 A27 2.02173 0.00011 0.00000 -0.00019 -0.00018 2.02155 A28 2.20082 0.00035 0.00000 -0.00037 -0.00037 2.20045 A29 1.86690 -0.00003 0.00000 0.00029 0.00029 1.86719 A30 2.10046 -0.00028 0.00000 0.00122 0.00122 2.10168 A31 2.19861 0.00003 0.00000 -0.00073 -0.00073 2.19788 A32 1.86767 -0.00005 0.00000 -0.00027 -0.00027 1.86740 A33 2.10180 0.00003 0.00000 -0.00026 -0.00026 2.10154 A34 1.88356 -0.00008 0.00000 0.00006 0.00006 1.88362 A35 1.35461 -0.00003 0.00000 0.00226 0.00225 1.35687 A36 1.90310 0.00007 0.00000 0.00005 0.00005 1.90315 A37 2.35366 -0.00003 0.00000 -0.00004 -0.00004 2.35361 A38 2.02643 -0.00004 0.00000 -0.00001 -0.00001 2.02642 A39 1.90339 0.00009 0.00000 -0.00012 -0.00012 1.90327 A40 2.35374 -0.00004 0.00000 0.00012 0.00012 2.35385 A41 2.02605 -0.00005 0.00000 0.00001 0.00001 2.02606 D1 0.00250 -0.00003 0.00000 -0.00092 -0.00092 0.00158 D2 2.97524 -0.00008 0.00000 -0.00103 -0.00103 2.97421 D3 -2.96867 0.00001 0.00000 -0.00084 -0.00084 -2.96951 D4 0.00407 -0.00005 0.00000 -0.00095 -0.00095 0.00312 D5 -1.20954 0.00036 0.00000 -0.00329 -0.00329 -1.21283 D6 1.76320 0.00031 0.00000 -0.00340 -0.00340 1.75980 D7 0.59992 -0.00008 0.00000 -0.00142 -0.00142 0.59850 D8 -2.94980 0.00003 0.00000 -0.00013 -0.00013 -2.94994 D9 -2.71274 -0.00015 0.00000 -0.00150 -0.00150 -2.71424 D10 0.02072 -0.00004 0.00000 -0.00021 -0.00021 0.02051 D11 2.23577 -0.00007 0.00000 -0.00234 -0.00234 2.23343 D12 -1.31396 0.00004 0.00000 -0.00105 -0.00105 -1.31501 D13 0.95971 0.00067 0.00000 0.00454 0.00453 0.96424 D14 -1.04108 0.00065 0.00000 0.00330 0.00330 -1.03778 D15 3.08995 0.00052 0.00000 0.00372 0.00372 3.09367 D16 -0.59907 0.00006 0.00000 -0.00067 -0.00067 -0.59974 D17 2.95075 -0.00001 0.00000 0.00065 0.00065 2.95140 D18 2.71196 0.00012 0.00000 -0.00056 -0.00055 2.71141 D19 -0.02141 0.00005 0.00000 0.00077 0.00077 -0.02064 D20 0.56750 -0.00007 0.00000 0.00493 0.00493 0.57243 D21 2.73033 0.00003 0.00000 0.00493 0.00493 2.73526 D22 -1.54019 -0.00003 0.00000 0.00497 0.00497 -1.53523 D23 -2.96418 0.00000 0.00000 0.00377 0.00377 -2.96041 D24 -0.80135 0.00011 0.00000 0.00377 0.00377 -0.79758 D25 1.21131 0.00005 0.00000 0.00381 0.00381 1.21512 D26 0.00831 -0.00001 0.00000 -0.00690 -0.00690 0.00141 D27 2.17381 -0.00004 0.00000 -0.00714 -0.00714 2.16667 D28 -2.07917 -0.00004 0.00000 -0.00762 -0.00762 -2.08679 D29 -2.15818 0.00009 0.00000 -0.00683 -0.00683 -2.16501 D30 0.00732 0.00006 0.00000 -0.00708 -0.00708 0.00024 D31 2.03753 0.00006 0.00000 -0.00756 -0.00756 2.02997 D32 2.09780 -0.00003 0.00000 -0.00711 -0.00711 2.09068 D33 -2.01989 -0.00006 0.00000 -0.00736 -0.00736 -2.02725 D34 0.01032 -0.00007 0.00000 -0.00784 -0.00784 0.00248 D35 -0.57995 0.00011 0.00000 0.00561 0.00561 -0.57434 D36 2.95148 0.00001 0.00000 0.00440 0.00440 2.95588 D37 -2.74330 0.00009 0.00000 0.00595 0.00595 -2.73735 D38 0.78813 -0.00001 0.00000 0.00474 0.00474 0.79287 D39 1.52621 0.00010 0.00000 0.00621 0.00621 1.53242 D40 -1.22554 0.00000 0.00000 0.00500 0.00500 -1.22054 D41 0.00416 0.00000 0.00000 -0.00712 -0.00712 -0.00296 D42 -2.63489 -0.00003 0.00000 -0.00454 -0.00454 -2.63943 D43 2.64284 -0.00001 0.00000 -0.00442 -0.00442 2.63842 D44 0.00378 -0.00004 0.00000 -0.00184 -0.00184 0.00195 D45 -1.41601 0.00016 0.00000 0.00017 0.00017 -1.41585 D46 2.28915 0.00007 0.00000 -0.00254 -0.00254 2.28661 D47 0.00666 0.00001 0.00000 0.00157 0.00157 0.00823 D48 -3.13139 -0.00009 0.00000 0.00169 0.00169 -3.12970 D49 2.68005 0.00021 0.00000 0.00355 0.00355 2.68360 D50 -0.45800 0.00011 0.00000 0.00368 0.00368 -0.45432 D51 -0.01306 0.00006 0.00000 0.00154 0.00154 -0.01152 D52 3.12623 0.00002 0.00000 0.00186 0.00186 3.12809 D53 -2.68558 0.00003 0.00000 0.00411 0.00411 -2.68147 D54 0.45371 -0.00001 0.00000 0.00443 0.00443 0.45814 D55 0.01721 -0.00005 0.00000 -0.00055 -0.00055 0.01666 D56 -3.12257 -0.00003 0.00000 -0.00080 -0.00080 -3.12337 D57 -0.01484 0.00003 0.00000 -0.00060 -0.00060 -0.01544 D58 3.12395 0.00010 0.00000 -0.00069 -0.00069 3.12326 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.016363 0.001800 NO RMS Displacement 0.004585 0.001200 NO Predicted change in Energy=-1.947633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299652 -0.639615 -0.354613 2 6 0 -1.300947 0.751095 -0.484838 3 6 0 -0.094840 1.428787 -0.309247 4 6 0 0.897138 0.925849 0.681897 5 6 0 0.897805 -0.589235 0.825745 6 6 0 -0.092484 -1.269811 -0.054595 7 1 0 -0.009085 2.494943 -0.575792 8 1 0 1.928804 1.286497 0.419171 9 1 0 1.929410 -0.993242 0.635968 10 1 0 -0.003271 -2.366527 -0.119602 11 1 0 -2.187603 1.272933 -0.872471 12 1 0 -2.184329 -1.226195 -0.641274 13 1 0 0.642861 -0.860081 1.888722 14 1 0 0.644445 1.391903 1.675482 15 6 0 0.749575 -0.794945 -1.998557 16 6 0 0.742999 0.608899 -2.132691 17 8 0 2.976057 -0.052061 -1.749700 18 1 0 0.042807 -1.488658 -2.460019 19 1 0 0.030508 1.193512 -2.719365 20 6 0 2.151146 1.066628 -1.983992 21 8 0 2.712831 2.149537 -2.021967 22 6 0 2.161375 -1.202543 -1.764422 23 8 0 2.733283 -2.267308 -1.594631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396794 0.000000 3 C 2.394142 1.394559 0.000000 4 C 2.889795 2.494672 1.489742 0.000000 5 C 2.494915 2.889399 2.519119 1.521897 0.000000 6 C 1.394423 2.393649 2.710588 2.518471 1.489582 7 H 3.397048 2.172139 1.102311 2.205692 3.506980 8 H 3.838174 3.396348 2.155452 1.124023 2.178676 9 H 3.396049 3.838506 3.295034 2.179588 1.124031 10 H 2.172109 3.396605 3.801152 3.506120 2.205536 11 H 2.171283 1.099423 2.172825 3.471621 3.983886 12 H 1.099501 2.171292 3.394869 3.984659 3.472378 13 H 2.975654 3.465265 3.257942 2.170398 1.126178 14 H 3.468121 2.976939 2.118266 1.126176 2.170519 15 C 2.631732 2.980978 2.917497 3.188689 2.835660 16 C 2.982075 2.629326 2.167749 2.836568 3.195595 17 O 4.535766 4.531854 3.701111 3.345276 3.352701 18 H 2.637386 3.274677 3.627155 4.053561 3.512296 19 H 3.274406 2.638488 2.424817 3.520124 4.061797 20 C 4.180209 3.776767 2.824957 2.949460 3.493903 21 O 5.163280 4.519826 3.366884 3.479229 4.347948 22 C 3.779307 4.176328 3.759247 3.480348 2.946476 23 O 4.522345 5.159207 4.828210 4.330157 3.470321 6 7 8 9 10 6 C 0.000000 7 H 3.801576 0.000000 8 H 3.293140 2.491125 0.000000 9 H 2.154396 4.170559 2.290025 0.000000 10 H 1.102257 4.882830 4.167467 2.488384 0.000000 11 H 3.394700 2.515406 4.314317 4.935659 4.310891 12 H 2.172995 4.310782 4.935182 4.313753 2.515852 13 H 2.117803 4.213674 2.901901 1.800648 2.592341 14 H 3.258980 2.590759 1.799724 2.901835 4.215170 15 C 2.171072 3.663766 3.401234 2.893451 2.562639 16 C 2.923366 2.558656 2.894351 3.411730 3.669142 17 O 3.711097 4.095896 2.755445 2.769965 4.109789 18 H 2.419145 4.407048 4.421335 3.659214 2.500066 19 H 3.630991 2.508026 3.669139 4.432380 4.408377 20 C 3.770331 2.947830 2.423421 3.340123 4.461391 21 O 4.840691 3.101540 2.705308 4.189920 5.602771 22 C 2.829826 4.449173 3.319260 2.420638 2.957361 23 O 3.369224 5.589065 4.163186 2.691659 3.110352 11 12 13 14 15 11 H 0.000000 12 H 2.509801 0.000000 13 H 4.492823 3.811550 0.000000 14 H 3.811392 4.497082 2.262058 0.000000 15 C 3.764466 3.261286 3.889289 4.276905 0.000000 16 C 3.258454 3.763129 4.282487 3.889086 1.410253 17 O 5.402640 5.407104 4.397138 4.387861 2.360302 18 H 3.888627 2.887361 4.434718 5.075625 1.092568 19 H 2.887445 3.883162 5.081997 4.441954 2.233961 20 C 4.483612 5.084905 4.580944 3.970856 2.330250 21 O 5.109210 6.106067 5.351268 4.303877 3.539053 22 C 5.083027 4.488559 3.970973 4.567841 1.487997 23 O 6.104911 5.116221 4.299291 5.333546 2.503219 16 17 18 19 20 16 C 0.000000 17 O 2.360105 0.000000 18 H 2.235432 3.342501 0.000000 19 H 1.092521 3.341850 2.694707 0.000000 20 C 1.488121 1.409552 3.346816 2.248105 0.000000 21 O 2.503210 2.233932 4.534024 2.931758 1.220502 22 C 2.329965 1.409798 2.248120 3.345683 2.279792 23 O 3.538828 2.233898 2.931528 4.532913 3.406701 21 22 23 21 O 0.000000 22 C 3.406886 0.000000 23 O 4.437517 1.220505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.307585 0.683657 -0.670831 2 6 0 2.298041 -0.713082 -0.662899 3 6 0 1.359890 -1.359381 0.141443 4 6 0 0.962919 -0.755175 1.444010 5 6 0 0.974933 0.766657 1.436716 6 6 0 1.379507 1.351101 0.127671 7 1 0 1.195299 -2.445125 0.045745 8 1 0 -0.050385 -1.129114 1.755158 9 1 0 -0.031788 1.160810 1.744290 10 1 0 1.228017 2.437526 0.019488 11 1 0 2.899944 -1.277867 -1.389164 12 1 0 2.914889 1.231837 -1.405395 13 1 0 1.707758 1.134581 2.208647 14 1 0 1.687937 -1.127355 2.221250 15 6 0 -0.288683 0.702242 -1.101018 16 6 0 -0.295043 -0.707993 -1.097923 17 8 0 -2.076859 0.007861 0.274222 18 1 0 0.073910 1.342215 -1.908895 19 1 0 0.060021 -1.352454 -1.905513 20 6 0 -1.430707 -1.135925 -0.236734 21 8 0 -1.896978 -2.212075 0.101078 22 6 0 -1.418726 1.143834 -0.239546 23 8 0 -1.874152 2.225380 0.095831 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2193737 0.8812178 0.6758660 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7445413540 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.519939 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390116 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276649 Diff=-0.887D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411593 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.373559 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.646D-03 DiagD=F ESCF= -1.373916 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.521D-04 DiagD=F ESCF= -1.374126 Diff=-0.210D-03 RMSDP= 0.153D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374034 Diff= 0.922D-04 RMSDP= 0.110D-04. It= 9 PL= 0.163D-04 DiagD=F ESCF= -1.374036 Diff=-0.192D-05 RMSDP= 0.164D-04. It= 10 PL= 0.787D-05 DiagD=F ESCF= -1.374039 Diff=-0.304D-05 RMSDP= 0.418D-05. It= 11 PL= 0.722D-05 DiagD=F ESCF= -1.374038 Diff= 0.948D-06 RMSDP= 0.317D-05. 3-point extrapolation. It= 12 PL= 0.529D-05 DiagD=F ESCF= -1.374038 Diff=-0.157D-06 RMSDP= 0.905D-05. It= 13 PL= 0.220D-04 DiagD=F ESCF= -1.374038 Diff=-0.561D-07 RMSDP= 0.359D-05. It= 14 PL= 0.548D-05 DiagD=F ESCF= -1.374038 Diff= 0.115D-06 RMSDP= 0.272D-05. It= 15 PL= 0.436D-05 DiagD=F ESCF= -1.374038 Diff=-0.116D-06 RMSDP= 0.907D-05. It= 16 PL= 0.698D-06 DiagD=F ESCF= -1.374039 Diff=-0.722D-06 RMSDP= 0.134D-06. It= 17 PL= 0.376D-06 DiagD=F ESCF= -1.374039 Diff= 0.564D-06 RMSDP= 0.992D-07. Energy= -0.050495978796 NIter= 18. Dipole moment= 2.076206 -0.009478 -0.697669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002780 0.000240809 0.000054474 2 6 -0.000197442 -0.000156815 0.000182588 3 6 -0.000042628 0.000144505 -0.000014770 4 6 0.000190075 0.000034254 0.000056388 5 6 -0.000096843 -0.000019217 -0.000000710 6 6 -0.000060862 -0.000094223 -0.000046755 7 1 0.000022690 -0.000015644 -0.000048639 8 1 -0.000047266 0.000109861 -0.000233754 9 1 -0.000018723 -0.000036162 -0.000039556 10 1 0.000015881 -0.000001231 -0.000076532 11 1 -0.000040241 -0.000003886 -0.000001648 12 1 -0.000011112 0.000029106 0.000117505 13 1 0.000030844 0.000017111 0.000004968 14 1 -0.000086566 -0.000039378 -0.000007539 15 6 0.000138379 -0.000289835 0.000221128 16 6 0.000045447 -0.000059321 0.000037822 17 8 0.000028587 -0.000057741 0.000043746 18 1 0.000105715 0.000110200 -0.000254216 19 1 -0.000016226 0.000075057 -0.000022063 20 6 0.000006799 -0.000047485 0.000134424 21 8 -0.000009740 -0.000028171 0.000005779 22 6 0.000032070 0.000085588 -0.000159124 23 8 0.000008384 0.000002618 0.000046485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289835 RMS 0.000098588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000648736 RMS 0.000141926 Search for a saddle point. Step number 42 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Eigenvalues --- -0.10720 0.00202 0.00930 0.01238 0.01418 Eigenvalues --- 0.01741 0.01846 0.02321 0.02776 0.02872 Eigenvalues --- 0.03046 0.03189 0.03455 0.03988 0.04244 Eigenvalues --- 0.04739 0.05337 0.06401 0.06582 0.07573 Eigenvalues --- 0.08468 0.08929 0.09169 0.09710 0.10468 Eigenvalues --- 0.10723 0.11067 0.11701 0.12643 0.13551 Eigenvalues --- 0.15046 0.17143 0.20209 0.20849 0.21437 Eigenvalues --- 0.23570 0.28162 0.29340 0.31348 0.32011 Eigenvalues --- 0.32531 0.32982 0.34104 0.35110 0.35792 Eigenvalues --- 0.36015 0.37067 0.37313 0.38524 0.39452 Eigenvalues --- 0.40993 0.42690 0.43448 0.48206 0.55019 Eigenvalues --- 0.62706 0.64446 0.72924 0.81517 0.96426 Eigenvalues --- 1.19174 1.20518 2.808361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17102 -0.14188 -0.00571 0.19843 -0.15415 R6 R7 R8 R9 R10 1 0.00563 0.17798 -0.04175 -0.00991 0.02374 R11 R12 R13 R14 R15 1 -0.00699 0.00127 -0.01347 -0.00555 0.00310 R16 R17 R18 R19 R20 1 -0.00143 0.08023 -0.20635 -0.04054 0.02326 R21 R22 R23 R24 R25 1 0.00400 -0.00793 0.00862 0.00106 -0.00377 R26 A1 A2 A3 A4 1 -0.00688 0.00309 -0.01096 -0.03942 0.01874 A5 A6 A7 A8 A9 1 0.12858 -0.02049 0.06242 -0.04563 -0.01037 A10 A11 A12 A13 A14 1 0.03944 0.04161 0.01664 0.02696 -0.01244 A15 A16 A17 A18 A19 1 -0.02764 0.01314 -0.03640 0.03568 0.04359 A20 A21 A22 A23 A24 1 0.02177 -0.03824 -0.00748 -0.02247 -0.00185 A25 A26 A27 A28 A29 1 0.03877 0.04527 -0.01618 -0.00857 0.01720 A30 A31 A32 A33 A34 1 0.03855 0.10134 0.04575 0.00547 -0.02596 A35 A36 A37 A38 A39 1 0.05781 -0.02047 0.00888 0.01159 -0.01513 A40 A41 D1 D2 D3 1 0.00167 0.01352 -0.00858 0.03316 -0.08173 D4 D5 D6 D7 D8 1 -0.03999 -0.13613 -0.09440 -0.19530 -0.00826 D9 D10 D11 D12 D13 1 -0.12491 0.06213 -0.17929 0.00776 -0.08259 D14 D15 D16 D17 D18 1 -0.11021 -0.10828 0.21146 -0.06483 0.17311 D19 D20 D21 D22 D23 1 -0.10319 -0.21221 -0.18459 -0.16414 0.05712 D24 D25 D26 D27 D28 1 0.08473 0.10519 0.01424 0.05317 0.04120 D29 D30 D31 D32 D33 1 0.00067 0.03961 0.02763 -0.02881 0.01012 D34 D35 D36 D37 D38 1 -0.00185 0.17526 -0.01659 0.12026 -0.07159 D39 D40 D41 D42 D43 1 0.13882 -0.05303 0.11244 -0.19075 0.22097 D44 D45 D46 D47 D48 1 -0.08222 -0.04737 -0.16118 0.02996 0.00728 D49 D50 D51 D52 D53 1 0.11535 0.09267 0.10909 0.10825 -0.20637 D54 D55 D56 D57 D58 1 -0.20721 -0.09058 -0.08992 0.03898 0.05686 RFO step: Lambda0=6.084962413D-08 Lambda=-2.03483474D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108636 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63956 -0.00011 0.00000 -0.00028 -0.00028 2.63928 R2 2.63508 -0.00011 0.00000 -0.00016 -0.00016 2.63492 R3 2.07776 -0.00004 0.00000 -0.00005 -0.00005 2.07770 R4 4.98394 0.00022 0.00000 0.00221 0.00221 4.98615 R5 2.63533 -0.00008 0.00000 0.00000 0.00000 2.63533 R6 2.07761 0.00003 0.00000 0.00003 0.00003 2.07764 R7 4.98602 0.00004 0.00000 0.00228 0.00228 4.98830 R8 2.81521 -0.00009 0.00000 0.00026 0.00026 2.81547 R9 2.08307 0.00000 0.00000 -0.00005 -0.00005 2.08301 R10 2.87597 0.00023 0.00000 0.00027 0.00027 2.87624 R11 2.12409 0.00002 0.00000 -0.00028 -0.00028 2.12381 R12 2.12816 0.00000 0.00000 0.00000 0.00000 2.12817 R13 2.81490 0.00006 0.00000 -0.00001 -0.00001 2.81489 R14 2.12411 0.00000 0.00000 0.00001 0.00001 2.12412 R15 2.12817 -0.00001 0.00000 -0.00006 -0.00006 2.12810 R16 2.08296 0.00001 0.00000 -0.00001 -0.00001 2.08296 R17 5.20704 -0.00006 0.00000 0.00605 0.00605 5.21309 R18 2.66499 -0.00003 0.00000 -0.00013 -0.00013 2.66486 R19 2.06465 0.00005 0.00000 0.00003 0.00003 2.06468 R20 2.81191 0.00004 0.00000 0.00016 0.00016 2.81206 R21 2.06457 0.00005 0.00000 0.00031 0.00031 2.06488 R22 2.81214 0.00005 0.00000 -0.00008 -0.00008 2.81206 R23 2.66367 -0.00002 0.00000 0.00002 0.00002 2.66369 R24 2.66413 -0.00012 0.00000 -0.00008 -0.00008 2.66405 R25 2.30641 -0.00003 0.00000 -0.00001 -0.00001 2.30640 R26 2.30642 0.00001 0.00000 0.00001 0.00001 2.30643 A1 2.06103 0.00014 0.00000 0.00010 0.00010 2.06113 A2 2.10148 -0.00026 0.00000 0.00017 0.00017 2.10164 A3 1.81994 0.00021 0.00000 -0.00072 -0.00072 1.81922 A4 2.10779 0.00011 0.00000 -0.00026 -0.00026 2.10753 A5 1.14352 -0.00045 0.00000 -0.00014 -0.00014 1.14338 A6 1.60048 0.00026 0.00000 0.00075 0.00075 1.60124 A7 2.06156 0.00007 0.00000 0.00008 0.00008 2.06163 A8 2.10157 -0.00005 0.00000 0.00014 0.00014 2.10171 A9 2.10741 -0.00003 0.00000 -0.00017 -0.00017 2.10724 A10 2.08932 -0.00005 0.00000 -0.00019 -0.00019 2.08913 A11 2.10233 0.00002 0.00000 -0.00010 -0.00010 2.10223 A12 2.02150 0.00005 0.00000 0.00039 0.00039 2.02189 A13 1.98151 0.00000 0.00000 -0.00027 -0.00027 1.98124 A14 1.92552 -0.00017 0.00000 0.00024 0.00024 1.92576 A15 1.87325 0.00000 0.00000 -0.00037 -0.00037 1.87288 A16 1.91889 0.00018 0.00000 0.00031 0.00031 1.91921 A17 1.90572 -0.00005 0.00000 -0.00033 -0.00033 1.90538 A18 1.85395 0.00004 0.00000 0.00043 0.00043 1.85438 A19 1.98089 0.00002 0.00000 0.00014 0.00014 1.98103 A20 1.92012 0.00005 0.00000 0.00014 0.00014 1.92027 A21 1.90555 -0.00004 0.00000 -0.00024 -0.00024 1.90531 A22 1.92425 -0.00008 0.00000 -0.00043 -0.00043 1.92382 A23 1.87282 0.00005 0.00000 0.00028 0.00028 1.87309 A24 1.85530 0.00000 0.00000 0.00012 0.00012 1.85542 A25 2.09002 -0.00014 0.00000 0.00000 0.00000 2.09002 A26 2.10255 0.00006 0.00000 -0.00018 -0.00018 2.10237 A27 2.02155 0.00011 0.00000 0.00024 0.00024 2.02179 A28 2.20045 0.00038 0.00000 0.00004 0.00004 2.20049 A29 1.86719 -0.00004 0.00000 -0.00012 -0.00012 1.86706 A30 2.10168 -0.00030 0.00000 -0.00014 -0.00014 2.10154 A31 2.19788 0.00006 0.00000 -0.00018 -0.00018 2.19770 A32 1.86740 -0.00004 0.00000 0.00010 0.00010 1.86750 A33 2.10154 0.00000 0.00000 0.00007 0.00007 2.10160 A34 1.88362 -0.00008 0.00000 -0.00009 -0.00009 1.88353 A35 1.35687 -0.00001 0.00000 0.00004 0.00004 1.35690 A36 1.90315 0.00007 0.00000 0.00003 0.00003 1.90319 A37 2.35361 -0.00003 0.00000 0.00004 0.00004 2.35366 A38 2.02642 -0.00004 0.00000 -0.00008 -0.00008 2.02634 A39 1.90327 0.00010 0.00000 0.00009 0.00009 1.90336 A40 2.35385 -0.00003 0.00000 -0.00009 -0.00009 2.35376 A41 2.02606 -0.00006 0.00000 0.00000 0.00000 2.02606 D1 0.00158 -0.00002 0.00000 -0.00066 -0.00066 0.00092 D2 2.97421 -0.00009 0.00000 -0.00037 -0.00037 2.97384 D3 -2.96951 0.00003 0.00000 -0.00068 -0.00068 -2.97019 D4 0.00312 -0.00004 0.00000 -0.00040 -0.00040 0.00273 D5 -1.21283 0.00038 0.00000 -0.00017 -0.00017 -1.21300 D6 1.75980 0.00031 0.00000 0.00012 0.00012 1.75992 D7 0.59850 -0.00006 0.00000 0.00022 0.00022 0.59872 D8 -2.94994 0.00005 0.00000 0.00045 0.00045 -2.94948 D9 -2.71424 -0.00014 0.00000 0.00028 0.00028 -2.71396 D10 0.02051 -0.00003 0.00000 0.00052 0.00052 0.02103 D11 2.23343 -0.00009 0.00000 -0.00076 -0.00076 2.23267 D12 -1.31501 0.00002 0.00000 -0.00053 -0.00053 -1.31553 D13 0.96424 0.00065 0.00000 0.00082 0.00082 0.96506 D14 -1.03778 0.00060 0.00000 0.00045 0.00045 -1.03733 D15 3.09367 0.00050 0.00000 0.00110 0.00110 3.09477 D16 -0.59974 0.00005 0.00000 -0.00009 -0.00009 -0.59983 D17 2.95140 -0.00003 0.00000 -0.00045 -0.00045 2.95095 D18 2.71141 0.00012 0.00000 -0.00041 -0.00041 2.71100 D19 -0.02064 0.00004 0.00000 -0.00078 -0.00078 -0.02141 D20 0.57243 -0.00009 0.00000 0.00120 0.00120 0.57362 D21 2.73526 0.00001 0.00000 0.00160 0.00160 2.73686 D22 -1.53523 -0.00002 0.00000 0.00204 0.00204 -1.53319 D23 -2.96041 -0.00002 0.00000 0.00144 0.00144 -2.95897 D24 -0.79758 0.00008 0.00000 0.00185 0.00185 -0.79573 D25 1.21512 0.00004 0.00000 0.00228 0.00228 1.21741 D26 0.00141 0.00002 0.00000 -0.00157 -0.00157 -0.00016 D27 2.16667 -0.00002 0.00000 -0.00193 -0.00193 2.16474 D28 -2.08679 -0.00002 0.00000 -0.00185 -0.00185 -2.08863 D29 -2.16501 0.00011 0.00000 -0.00194 -0.00194 -2.16696 D30 0.00024 0.00007 0.00000 -0.00230 -0.00230 -0.00206 D31 2.02997 0.00007 0.00000 -0.00221 -0.00221 2.02776 D32 2.09068 -0.00001 0.00000 -0.00245 -0.00245 2.08824 D33 -2.02725 -0.00006 0.00000 -0.00280 -0.00280 -2.03005 D34 0.00248 -0.00006 0.00000 -0.00272 -0.00272 -0.00024 D35 -0.57434 0.00008 0.00000 0.00100 0.00100 -0.57334 D36 2.95588 -0.00002 0.00000 0.00087 0.00087 2.95675 D37 -2.73735 0.00006 0.00000 0.00104 0.00104 -2.73630 D38 0.79287 -0.00004 0.00000 0.00091 0.00091 0.79378 D39 1.53242 0.00007 0.00000 0.00098 0.00098 1.53340 D40 -1.22054 -0.00002 0.00000 0.00084 0.00084 -1.21970 D41 -0.00296 0.00004 0.00000 -0.00001 -0.00001 -0.00297 D42 -2.63943 0.00000 0.00000 -0.00001 -0.00001 -2.63944 D43 2.63842 0.00000 0.00000 -0.00052 -0.00052 2.63790 D44 0.00195 -0.00003 0.00000 -0.00052 -0.00052 0.00143 D45 -1.41585 0.00017 0.00000 -0.00051 -0.00051 -1.41635 D46 2.28661 0.00012 0.00000 0.00005 0.00005 2.28666 D47 0.00823 0.00001 0.00000 0.00006 0.00006 0.00829 D48 -3.12970 -0.00009 0.00000 -0.00002 -0.00002 -3.12972 D49 2.68360 0.00020 0.00000 -0.00035 -0.00035 2.68325 D50 -0.45432 0.00010 0.00000 -0.00043 -0.00043 -0.45476 D51 -0.01152 0.00005 0.00000 0.00082 0.00082 -0.01070 D52 3.12809 0.00002 0.00000 0.00004 0.00004 3.12813 D53 -2.68147 0.00000 0.00000 0.00091 0.00091 -2.68057 D54 0.45814 -0.00003 0.00000 0.00013 0.00013 0.45827 D55 0.01666 -0.00005 0.00000 -0.00078 -0.00078 0.01588 D56 -3.12337 -0.00002 0.00000 -0.00016 -0.00016 -3.12354 D57 -0.01544 0.00002 0.00000 0.00045 0.00045 -0.01499 D58 3.12326 0.00010 0.00000 0.00052 0.00052 3.12378 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.001086 0.001200 YES Predicted change in Energy=-9.870495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300008 -0.639596 -0.353714 2 6 0 -1.301446 0.750901 -0.484604 3 6 0 -0.095436 1.428885 -0.309468 4 6 0 0.896586 0.926412 0.682075 5 6 0 0.898128 -0.588885 0.825204 6 6 0 -0.092731 -1.269689 -0.054307 7 1 0 -0.009869 2.494785 -0.576982 8 1 0 1.927982 1.288150 0.420425 9 1 0 1.929586 -0.992500 0.633771 10 1 0 -0.003704 -2.366415 -0.119334 11 1 0 -2.188221 1.272632 -0.872151 12 1 0 -2.184776 -1.226483 -0.639353 13 1 0 0.644734 -0.860086 1.888426 14 1 0 0.642196 1.391464 1.675699 15 6 0 0.749775 -0.794824 -1.998753 16 6 0 0.743894 0.608983 -2.132565 17 8 0 2.976756 -0.052995 -1.750182 18 1 0 0.042818 -1.488147 -2.460549 19 1 0 0.031641 1.193982 -2.719453 20 6 0 2.152129 1.066144 -1.983390 21 8 0 2.714263 2.148827 -2.020940 22 6 0 2.161551 -1.203050 -1.765042 23 8 0 2.732985 -2.268131 -1.595605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396645 0.000000 3 C 2.394068 1.394559 0.000000 4 C 2.889682 2.494652 1.489880 0.000000 5 C 2.494838 2.889420 2.519135 1.522042 0.000000 6 C 1.394338 2.393519 2.710611 2.518703 1.489575 7 H 3.396858 2.172057 1.102283 2.206055 3.507079 8 H 3.838673 3.396604 2.155637 1.123874 2.178923 9 H 3.395577 3.837940 3.294468 2.179827 1.124037 10 H 2.171921 3.396354 3.801166 3.506492 2.205689 11 H 2.171247 1.099439 2.172735 3.471530 3.983944 12 H 1.099474 2.171237 3.394871 3.984460 3.472140 13 H 2.976210 3.466146 3.258523 2.170319 1.126143 14 H 3.466392 2.975731 2.118110 1.126178 2.170398 15 C 2.632843 2.981514 2.917696 3.189208 2.835340 16 C 2.983420 2.630462 2.168040 2.836596 3.194851 17 O 4.537062 4.533316 3.702700 3.346972 3.352684 18 H 2.638555 3.274865 3.627029 4.054022 3.512321 19 H 3.275976 2.639695 2.424738 3.519960 4.061281 20 C 4.181225 3.777952 2.825800 2.949681 3.492827 21 O 5.164235 4.521111 3.367768 3.479158 4.346718 22 C 3.780439 4.177295 3.760288 3.481828 2.946661 23 O 4.523212 5.159991 4.829290 4.331892 3.470862 6 7 8 9 10 6 C 0.000000 7 H 3.801488 0.000000 8 H 3.294114 2.491196 0.000000 9 H 2.154078 4.169960 2.290607 0.000000 10 H 1.102253 4.882698 4.168764 2.488457 0.000000 11 H 3.394605 2.515154 4.314409 4.935075 4.310628 12 H 2.172741 4.310678 4.935716 4.313186 2.515341 13 H 2.117980 4.214486 2.901150 1.800705 2.592411 14 H 3.258032 2.591733 1.799898 2.902804 4.214378 15 C 2.171677 3.663335 3.402848 2.891576 2.563171 16 C 2.923783 2.558172 2.895012 3.409286 3.669468 17 O 3.711884 4.097256 2.758647 2.768116 4.110319 18 H 2.419937 4.406171 4.422858 3.657919 2.500961 19 H 3.631548 2.506789 3.669307 4.430238 4.408888 20 C 3.770527 2.948429 2.424429 3.337225 4.461478 21 O 4.840776 3.102515 2.705415 4.187021 5.602755 22 C 2.830696 4.449779 3.322183 2.419182 2.958057 23 O 3.370037 5.589830 4.166478 2.691245 3.111029 11 12 13 14 15 11 H 0.000000 12 H 2.509937 0.000000 13 H 4.493874 3.811829 0.000000 14 H 3.810108 4.494985 2.261578 0.000000 15 C 3.765028 3.262804 3.889145 4.277035 0.000000 16 C 3.259812 3.765067 4.282098 3.889151 1.410183 17 O 5.404185 5.408552 4.396498 4.390136 2.360411 18 H 3.888759 2.889187 4.435126 5.075427 1.092584 19 H 2.889031 3.885611 5.082088 4.441749 2.233937 20 C 4.485101 5.086386 4.579690 3.971734 2.330244 21 O 5.110948 6.107544 5.349734 4.304905 3.539038 22 C 5.083972 4.489798 3.970666 4.569316 1.488079 23 O 6.105625 5.117013 4.299052 5.335303 2.503254 16 17 18 19 20 16 C 0.000000 17 O 2.360108 0.000000 18 H 2.235405 3.342495 0.000000 19 H 1.092687 3.341877 2.694619 0.000000 20 C 1.488078 1.409563 3.346830 2.248244 0.000000 21 O 2.503185 2.233883 4.534033 2.931913 1.220495 22 C 2.329869 1.409754 2.248119 3.345620 2.279694 23 O 3.538728 2.233864 2.931467 4.532827 3.406635 21 22 23 21 O 0.000000 22 C 3.406766 0.000000 23 O 4.437430 1.220510 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.308111 0.685261 -0.669785 2 6 0 2.299122 -0.711340 -0.663462 3 6 0 1.361183 -1.359030 0.140008 4 6 0 0.964032 -0.756346 1.443383 5 6 0 0.974091 0.765649 1.436905 6 6 0 1.379262 1.351498 0.128681 7 1 0 1.196868 -2.444637 0.042620 8 1 0 -0.048268 -1.132035 1.755153 9 1 0 -0.033523 1.158494 1.743252 10 1 0 1.227331 2.437918 0.021120 11 1 0 2.901491 -1.275192 -1.390090 12 1 0 2.915698 1.234671 -1.403154 13 1 0 1.705454 1.133843 2.210042 14 1 0 1.690696 -1.127667 2.219499 15 6 0 -0.289175 0.702515 -1.100677 16 6 0 -0.295211 -0.707653 -1.097918 17 8 0 -2.077613 0.007252 0.273965 18 1 0 0.073099 1.342810 -1.908464 19 1 0 0.059924 -1.351776 -1.905970 20 6 0 -1.430523 -1.136177 -0.236634 21 8 0 -1.896402 -2.212541 0.101013 22 6 0 -1.419687 1.143489 -0.239364 23 8 0 -1.875485 2.224836 0.096167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195363 0.8808712 0.6756287 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7174950598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518765 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390339 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276715 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411615 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373595 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.630D-03 DiagD=F ESCF= -1.373954 Diff=-0.359D-03 RMSDP= 0.116D-03. It= 7 PL= 0.534D-04 DiagD=F ESCF= -1.374167 Diff=-0.212D-03 RMSDP= 0.160D-04. It= 8 PL= 0.235D-04 DiagD=F ESCF= -1.374074 Diff= 0.927D-04 RMSDP= 0.115D-04. It= 9 PL= 0.174D-04 DiagD=F ESCF= -1.374076 Diff=-0.211D-05 RMSDP= 0.176D-04. It= 10 PL= 0.829D-05 DiagD=F ESCF= -1.374079 Diff=-0.346D-05 RMSDP= 0.432D-05. 4-point extrapolation. It= 11 PL= 0.758D-05 DiagD=F ESCF= -1.374078 Diff= 0.113D-05 RMSDP= 0.328D-05. It= 12 PL= 0.917D-05 DiagD=F ESCF= -1.374078 Diff=-0.132D-06 RMSDP= 0.228D-04. It= 13 PL= 0.902D-05 DiagD=F ESCF= -1.374083 Diff=-0.445D-05 RMSDP= 0.356D-05. It= 14 PL= 0.431D-05 DiagD=F ESCF= -1.374078 Diff= 0.445D-05 RMSDP= 0.270D-05. 3-point extrapolation. It= 15 PL= 0.400D-05 DiagD=F ESCF= -1.374079 Diff=-0.114D-06 RMSDP= 0.894D-05. It= 16 PL= 0.190D-04 DiagD=F ESCF= -1.374079 Diff=-0.303D-07 RMSDP= 0.298D-05. It= 17 PL= 0.419D-05 DiagD=F ESCF= -1.374079 Diff= 0.639D-07 RMSDP= 0.226D-05. It= 18 PL= 0.348D-05 DiagD=F ESCF= -1.374079 Diff=-0.797D-07 RMSDP= 0.818D-05. It= 19 PL= 0.673D-06 DiagD=F ESCF= -1.374079 Diff=-0.576D-06 RMSDP= 0.258D-06. It= 20 PL= 0.360D-06 DiagD=F ESCF= -1.374079 Diff= 0.468D-06 RMSDP= 0.199D-06. It= 21 PL= 0.208D-06 DiagD=F ESCF= -1.374079 Diff=-0.604D-09 RMSDP= 0.239D-06. It= 22 PL= 0.187D-06 DiagD=F ESCF= -1.374079 Diff=-0.709D-09 RMSDP= 0.888D-07. Energy= -0.050497452840 NIter= 23. Dipole moment= 2.076008 -0.008938 -0.698340 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015193 0.000049481 0.000010887 2 6 -0.000140778 0.000087489 0.000158855 3 6 0.000009292 0.000104940 0.000031795 4 6 -0.000015309 -0.000052796 0.000002379 5 6 -0.000040258 0.000031226 -0.000045793 6 6 -0.000042189 -0.000091799 0.000008884 7 1 0.000036431 -0.000001680 -0.000009540 8 1 0.000000083 0.000114175 -0.000253669 9 1 -0.000002764 -0.000008937 0.000002708 10 1 0.000042896 0.000003736 -0.000070687 11 1 -0.000041400 -0.000017248 -0.000008490 12 1 -0.000044075 0.000030005 0.000090614 13 1 0.000022837 -0.000002640 0.000007024 14 1 -0.000048655 -0.000016589 -0.000004775 15 6 0.000196697 -0.000271452 0.000158298 16 6 -0.000121403 -0.000061766 -0.000017963 17 8 -0.000001604 -0.000039566 0.000072950 18 1 0.000094354 0.000118411 -0.000201696 19 1 0.000055836 0.000034530 0.000054892 20 6 0.000045262 -0.000029649 0.000079619 21 8 -0.000015321 -0.000009565 0.000025378 22 6 -0.000009998 0.000025298 -0.000126159 23 8 0.000004873 0.000004397 0.000034489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271452 RMS 0.000080758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000607407 RMS 0.000131361 Search for a saddle point. Step number 43 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Eigenvalues --- -0.10665 0.00149 0.00927 0.01247 0.01418 Eigenvalues --- 0.01677 0.01832 0.02325 0.02778 0.02863 Eigenvalues --- 0.03016 0.03183 0.03445 0.03985 0.04271 Eigenvalues --- 0.04741 0.05301 0.06384 0.06577 0.07581 Eigenvalues --- 0.08476 0.08929 0.09191 0.09713 0.10474 Eigenvalues --- 0.10737 0.11051 0.11701 0.12637 0.13570 Eigenvalues --- 0.15033 0.17143 0.20209 0.20847 0.21440 Eigenvalues --- 0.23573 0.28152 0.29348 0.31351 0.32018 Eigenvalues --- 0.32531 0.32989 0.34107 0.35102 0.35792 Eigenvalues --- 0.36012 0.37065 0.37309 0.38530 0.39449 Eigenvalues --- 0.40994 0.42680 0.43432 0.48187 0.55015 Eigenvalues --- 0.62648 0.64430 0.72917 0.81494 0.96381 Eigenvalues --- 1.19174 1.20518 2.785011000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17143 -0.14168 -0.00602 0.20237 -0.15337 R6 R7 R8 R9 R10 1 0.00591 0.17706 -0.04215 -0.00985 0.02373 R11 R12 R13 R14 R15 1 -0.00623 0.00125 -0.01292 -0.00570 0.00320 R16 R17 R18 R19 R20 1 -0.00137 0.06807 -0.20589 -0.04152 0.02308 R21 R22 R23 R24 R25 1 0.00341 -0.00720 0.00837 0.00084 -0.00376 R26 A1 A2 A3 A4 1 -0.00681 0.00308 -0.01171 -0.03868 0.01997 A5 A6 A7 A8 A9 1 0.12650 -0.01628 0.06235 -0.04620 -0.01022 A10 A11 A12 A13 A14 1 0.03945 0.04133 0.01591 0.02738 -0.01329 A15 A16 A17 A18 A19 1 -0.02756 0.01315 -0.03610 0.03568 0.04342 A20 A21 A22 A23 A24 1 0.02202 -0.03832 -0.00687 -0.02290 -0.00204 A25 A26 A27 A28 A29 1 0.03839 0.04636 -0.01624 -0.00751 0.01747 A30 A31 A32 A33 A34 1 0.03851 0.10250 0.04516 0.00490 -0.02581 A35 A36 A37 A38 A39 1 0.05779 -0.02040 0.00843 0.01197 -0.01516 A40 A41 D1 D2 D3 1 0.00196 0.01326 -0.00867 0.02996 -0.08512 D4 D5 D6 D7 D8 1 -0.04648 -0.13420 -0.09557 -0.19472 -0.00574 D9 D10 D11 D12 D13 1 -0.12124 0.06773 -0.17879 0.01018 -0.08281 D14 D15 D16 D17 D18 1 -0.10987 -0.10781 0.21167 -0.06182 0.17650 D19 D20 D21 D22 D23 1 -0.09699 -0.21312 -0.18583 -0.16577 0.05369 D24 D25 D26 D27 D28 1 0.08098 0.10104 0.01560 0.05539 0.04328 D29 D30 D31 D32 D33 1 0.00282 0.04262 0.03051 -0.02684 0.01295 D34 D35 D36 D37 D38 1 0.00084 0.17386 -0.02014 0.11820 -0.07580 D39 D40 D41 D42 D43 1 0.13691 -0.05709 0.11176 -0.19112 0.22273 D44 D45 D46 D47 D48 1 -0.08016 -0.04553 -0.16220 0.02899 0.00504 D49 D50 D51 D52 D53 1 0.11700 0.09304 0.10657 0.10499 -0.20926 D54 D55 D56 D57 D58 1 -0.21085 -0.08862 -0.08737 0.03834 0.05723 RFO step: Lambda0=1.366651362D-09 Lambda=-7.08323112D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00862039 RMS(Int)= 0.00002630 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63928 0.00009 0.00000 0.00069 0.00070 2.63997 R2 2.63492 -0.00004 0.00000 0.00004 0.00004 2.63496 R3 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R4 4.98615 0.00020 0.00000 -0.00077 -0.00077 4.98537 R5 2.63533 -0.00010 0.00000 -0.00017 -0.00017 2.63516 R6 2.07764 0.00003 0.00000 0.00004 0.00004 2.07768 R7 4.98830 0.00001 0.00000 0.01380 0.01380 5.00210 R8 2.81547 -0.00019 0.00000 -0.00071 -0.00071 2.81476 R9 2.08301 0.00000 0.00000 -0.00009 -0.00009 2.08293 R10 2.87624 0.00017 0.00000 -0.00025 -0.00025 2.87599 R11 2.12381 0.00007 0.00000 0.00046 0.00046 2.12428 R12 2.12817 0.00000 0.00000 0.00008 0.00008 2.12825 R13 2.81489 0.00008 0.00000 0.00031 0.00031 2.81519 R14 2.12412 0.00000 0.00000 0.00009 0.00009 2.12421 R15 2.12810 0.00000 0.00000 0.00002 0.00002 2.12812 R16 2.08296 0.00000 0.00000 0.00001 0.00001 2.08297 R17 5.21309 -0.00008 0.00000 0.03593 0.03594 5.24902 R18 2.66486 -0.00005 0.00000 -0.00012 -0.00012 2.66474 R19 2.06468 -0.00003 0.00000 -0.00031 -0.00031 2.06438 R20 2.81206 0.00000 0.00000 -0.00030 -0.00030 2.81176 R21 2.06488 -0.00005 0.00000 -0.00043 -0.00043 2.06445 R22 2.81206 0.00007 0.00000 0.00066 0.00066 2.81272 R23 2.66369 -0.00001 0.00000 0.00002 0.00002 2.66371 R24 2.66405 -0.00009 0.00000 0.00009 0.00009 2.66414 R25 2.30640 -0.00002 0.00000 0.00001 0.00001 2.30642 R26 2.30643 0.00000 0.00000 -0.00001 -0.00001 2.30642 A1 2.06113 0.00010 0.00000 0.00029 0.00029 2.06142 A2 2.10164 -0.00024 0.00000 -0.00065 -0.00065 2.10099 A3 1.81922 0.00025 0.00000 -0.00208 -0.00209 1.81713 A4 2.10753 0.00014 0.00000 0.00052 0.00051 2.10804 A5 1.14338 -0.00040 0.00000 0.00275 0.00275 1.14613 A6 1.60124 0.00021 0.00000 0.00039 0.00039 1.60163 A7 2.06163 0.00006 0.00000 -0.00040 -0.00041 2.06122 A8 2.10171 -0.00005 0.00000 -0.00045 -0.00045 2.10126 A9 2.10724 -0.00001 0.00000 0.00085 0.00085 2.10809 A10 2.08913 -0.00005 0.00000 -0.00182 -0.00182 2.08731 A11 2.10223 0.00005 0.00000 0.00102 0.00102 2.10325 A12 2.02189 0.00002 0.00000 0.00006 0.00007 2.02196 A13 1.98124 0.00008 0.00000 0.00034 0.00032 1.98157 A14 1.92576 -0.00019 0.00000 -0.00068 -0.00067 1.92509 A15 1.87288 -0.00002 0.00000 -0.00066 -0.00066 1.87222 A16 1.91921 0.00014 0.00000 0.00023 0.00024 1.91944 A17 1.90538 -0.00005 0.00000 -0.00003 -0.00002 1.90536 A18 1.85438 0.00004 0.00000 0.00081 0.00081 1.85519 A19 1.98103 0.00003 0.00000 -0.00004 -0.00006 1.98097 A20 1.92027 0.00002 0.00000 -0.00029 -0.00028 1.91998 A21 1.90531 -0.00003 0.00000 0.00039 0.00039 1.90570 A22 1.92382 -0.00004 0.00000 0.00038 0.00039 1.92421 A23 1.87309 0.00003 0.00000 0.00052 0.00053 1.87362 A24 1.85542 -0.00001 0.00000 -0.00101 -0.00101 1.85441 A25 2.09002 -0.00015 0.00000 0.00055 0.00055 2.09056 A26 2.10237 0.00009 0.00000 0.00087 0.00087 2.10324 A27 2.02179 0.00008 0.00000 -0.00060 -0.00059 2.02120 A28 2.20049 0.00031 0.00000 -0.00084 -0.00085 2.19964 A29 1.86706 0.00001 0.00000 0.00048 0.00048 1.86754 A30 2.10154 -0.00028 0.00000 0.00010 0.00011 2.10164 A31 2.19770 0.00010 0.00000 0.00179 0.00178 2.19949 A32 1.86750 -0.00006 0.00000 -0.00051 -0.00051 1.86699 A33 2.10160 -0.00002 0.00000 -0.00207 -0.00207 2.09954 A34 1.88353 -0.00006 0.00000 -0.00012 -0.00012 1.88341 A35 1.35690 -0.00006 0.00000 0.00041 0.00037 1.35728 A36 1.90319 0.00005 0.00000 0.00019 0.00019 1.90337 A37 2.35366 -0.00003 0.00000 -0.00027 -0.00027 2.35339 A38 2.02634 -0.00002 0.00000 0.00008 0.00008 2.02642 A39 1.90336 0.00006 0.00000 -0.00004 -0.00004 1.90332 A40 2.35376 -0.00002 0.00000 -0.00001 -0.00001 2.35375 A41 2.02606 -0.00004 0.00000 0.00005 0.00005 2.02611 D1 0.00092 -0.00001 0.00000 -0.00128 -0.00128 -0.00036 D2 2.97384 -0.00006 0.00000 -0.00125 -0.00125 2.97259 D3 -2.97019 0.00000 0.00000 -0.00232 -0.00232 -2.97251 D4 0.00273 -0.00005 0.00000 -0.00229 -0.00229 0.00043 D5 -1.21300 0.00032 0.00000 -0.00344 -0.00343 -1.21643 D6 1.75992 0.00028 0.00000 -0.00341 -0.00340 1.75652 D7 0.59872 -0.00009 0.00000 -0.00108 -0.00109 0.59763 D8 -2.94948 0.00002 0.00000 0.00109 0.00109 -2.94839 D9 -2.71396 -0.00014 0.00000 -0.00015 -0.00016 -2.71411 D10 0.02103 -0.00003 0.00000 0.00202 0.00202 0.02305 D11 2.23267 -0.00003 0.00000 -0.00233 -0.00234 2.23033 D12 -1.31553 0.00007 0.00000 -0.00015 -0.00016 -1.31569 D13 0.96506 0.00059 0.00000 0.00866 0.00865 0.97372 D14 -1.03733 0.00061 0.00000 0.00735 0.00735 -1.02998 D15 3.09477 0.00045 0.00000 0.00769 0.00769 3.10246 D16 -0.59983 0.00005 0.00000 -0.00291 -0.00290 -0.60273 D17 2.95095 0.00000 0.00000 -0.00086 -0.00086 2.95009 D18 2.71100 0.00011 0.00000 -0.00281 -0.00280 2.70820 D19 -0.02141 0.00005 0.00000 -0.00076 -0.00075 -0.02217 D20 0.57362 -0.00007 0.00000 0.00974 0.00974 0.58336 D21 2.73686 0.00003 0.00000 0.00977 0.00977 2.74662 D22 -1.53319 -0.00004 0.00000 0.01002 0.01001 -1.52318 D23 -2.95897 -0.00001 0.00000 0.00802 0.00803 -2.95094 D24 -0.79573 0.00008 0.00000 0.00806 0.00806 -0.78767 D25 1.21741 0.00002 0.00000 0.00830 0.00831 1.22571 D26 -0.00016 0.00001 0.00000 -0.01137 -0.01137 -0.01153 D27 2.16474 -0.00001 0.00000 -0.01112 -0.01112 2.15362 D28 -2.08863 -0.00002 0.00000 -0.01228 -0.01228 -2.10091 D29 -2.16696 0.00010 0.00000 -0.01091 -0.01091 -2.17786 D30 -0.00206 0.00008 0.00000 -0.01066 -0.01066 -0.01272 D31 2.02776 0.00007 0.00000 -0.01182 -0.01181 2.01594 D32 2.08824 0.00000 0.00000 -0.01201 -0.01201 2.07623 D33 -2.03005 -0.00002 0.00000 -0.01176 -0.01176 -2.04181 D34 -0.00024 -0.00003 0.00000 -0.01291 -0.01291 -0.01315 D35 -0.57334 0.00009 0.00000 0.00789 0.00788 -0.56545 D36 2.95675 -0.00002 0.00000 0.00549 0.00549 2.96224 D37 -2.73630 0.00007 0.00000 0.00800 0.00800 -2.72830 D38 0.79378 -0.00003 0.00000 0.00560 0.00560 0.79939 D39 1.53340 0.00008 0.00000 0.00871 0.00870 1.54210 D40 -1.21970 -0.00002 0.00000 0.00631 0.00631 -1.21339 D41 -0.00297 0.00001 0.00000 -0.00553 -0.00554 -0.00851 D42 -2.63944 -0.00002 0.00000 -0.00320 -0.00320 -2.64264 D43 2.63790 0.00000 0.00000 -0.00596 -0.00596 2.63193 D44 0.00143 -0.00003 0.00000 -0.00363 -0.00363 -0.00220 D45 -1.41635 0.00015 0.00000 -0.00243 -0.00244 -1.41879 D46 2.28666 0.00007 0.00000 -0.00200 -0.00200 2.28466 D47 0.00829 0.00001 0.00000 0.00299 0.00299 0.01128 D48 -3.12972 -0.00008 0.00000 0.00261 0.00261 -3.12711 D49 2.68325 0.00020 0.00000 0.00226 0.00226 2.68551 D50 -0.45476 0.00010 0.00000 0.00188 0.00188 -0.45288 D51 -0.01070 0.00004 0.00000 0.00314 0.00314 -0.00756 D52 3.12813 0.00004 0.00000 0.00374 0.00374 3.13188 D53 -2.68057 -0.00002 0.00000 0.00401 0.00401 -2.67656 D54 0.45827 -0.00002 0.00000 0.00462 0.00461 0.46288 D55 0.01588 -0.00003 0.00000 -0.00125 -0.00125 0.01463 D56 -3.12354 -0.00003 0.00000 -0.00173 -0.00173 -3.12527 D57 -0.01499 0.00002 0.00000 -0.00101 -0.00101 -0.01600 D58 3.12378 0.00009 0.00000 -0.00071 -0.00071 3.12306 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.027393 0.001800 NO RMS Displacement 0.008626 0.001200 NO Predicted change in Energy=-3.564760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298909 -0.640886 -0.351453 2 6 0 -1.304195 0.749797 -0.484197 3 6 0 -0.099640 1.430687 -0.311049 4 6 0 0.890949 0.931900 0.683219 5 6 0 0.902944 -0.583675 0.821387 6 6 0 -0.089520 -1.267868 -0.053947 7 1 0 -0.015447 2.496193 -0.580373 8 1 0 1.920920 1.302340 0.427135 9 1 0 1.935839 -0.979866 0.622075 10 1 0 0.003058 -2.364335 -0.118521 11 1 0 -2.193000 1.268230 -0.871580 12 1 0 -2.183511 -1.229715 -0.633589 13 1 0 0.659229 -0.860287 1.885487 14 1 0 0.627771 1.391766 1.677018 15 6 0 0.747438 -0.795308 -2.000832 16 6 0 0.747159 0.608798 -2.130948 17 8 0 2.977283 -0.063856 -1.748416 18 1 0 0.037106 -1.483734 -2.464387 19 1 0 0.040962 1.199361 -2.719154 20 6 0 2.157242 1.059671 -1.976708 21 8 0 2.723326 2.140540 -2.006678 22 6 0 2.157399 -1.210542 -1.769546 23 8 0 2.724429 -2.278845 -1.605732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397013 0.000000 3 C 2.394012 1.394469 0.000000 4 C 2.887850 2.492925 1.489504 0.000000 5 C 2.495392 2.890356 2.518976 1.521907 0.000000 6 C 1.394359 2.394059 2.710794 2.518673 1.489736 7 H 3.397196 2.172561 1.102237 2.205727 3.506274 8 H 3.840523 3.396644 2.155005 1.124119 2.179165 9 H 3.395035 3.835804 3.290085 2.179538 1.124084 10 H 2.172476 3.397123 3.801290 3.506608 2.205441 11 H 2.171325 1.099461 2.173188 3.470052 3.985042 12 H 1.099473 2.171171 3.394744 3.982320 3.472827 13 H 2.980997 3.473155 3.263313 2.170501 1.126153 14 H 3.458101 2.969085 2.117321 1.126222 2.170298 15 C 2.632837 2.982738 2.920268 3.194992 2.834412 16 C 2.985750 2.634335 2.169010 2.836301 3.187874 17 O 4.535447 4.537767 3.710409 3.355170 3.343199 18 H 2.638147 3.272446 3.626212 4.058541 3.515123 19 H 3.284474 2.646997 2.423274 3.517124 4.056804 20 C 4.180709 3.782216 2.829415 2.948734 3.478963 21 O 5.162796 4.524714 3.368706 3.471881 4.328173 22 C 3.779095 4.180632 3.767961 3.494283 2.946108 23 O 4.521434 5.163363 4.838615 4.348543 3.475962 6 7 8 9 10 6 C 0.000000 7 H 3.801416 0.000000 8 H 3.298375 2.487945 0.000000 9 H 2.154538 4.163698 2.290565 0.000000 10 H 1.102261 4.882456 4.173779 2.490156 0.000000 11 H 3.394841 2.516830 4.314181 4.932774 4.311067 12 H 2.173071 4.311116 4.937893 4.313718 2.516693 13 H 2.118526 4.219195 2.897517 1.800068 2.590129 14 H 3.253367 2.594089 1.800677 2.906645 4.209812 15 C 2.171215 3.665198 3.416462 2.885481 2.561062 16 C 2.921616 2.558928 2.898707 3.393515 3.666478 17 O 3.704882 4.107871 2.777664 2.746435 4.098143 18 H 2.423397 4.403645 4.435297 3.658595 2.505934 19 H 3.634223 2.501868 3.666603 4.416265 4.411877 20 C 3.763295 2.955322 2.427591 3.310951 4.451649 21 O 4.831408 3.108329 2.696271 4.155407 5.590964 22 C 2.827581 4.458170 3.346029 2.412914 2.949289 23 O 3.368742 5.599934 4.195600 2.696728 3.102412 11 12 13 14 15 11 H 0.000000 12 H 2.509274 0.000000 13 H 4.501913 3.816202 0.000000 14 H 3.803599 4.484905 2.261900 0.000000 15 C 3.765577 3.263207 3.887863 4.280677 0.000000 16 C 3.265791 3.769753 4.277580 3.889459 1.410122 17 O 5.410649 5.407019 4.383255 4.401436 2.360285 18 H 3.883775 2.889202 4.438145 5.076280 1.092421 19 H 2.899804 3.898496 5.082039 4.439335 2.234681 20 C 4.493263 5.087966 4.565833 3.974831 2.330038 21 O 5.120510 6.109094 5.330516 4.303676 3.538837 22 C 5.086907 4.487122 3.965660 4.581547 1.487919 23 O 6.107522 5.112104 4.297204 5.352177 2.503094 16 17 18 19 20 16 C 0.000000 17 O 2.360561 0.000000 18 H 2.234736 3.342649 0.000000 19 H 1.092458 3.340662 2.695165 0.000000 20 C 1.488426 1.409573 3.346896 2.247083 0.000000 21 O 2.503380 2.233955 4.534383 2.930616 1.220503 22 C 2.330104 1.409803 2.247906 3.344950 2.279645 23 O 3.538916 2.233936 2.931074 4.531955 3.406613 21 22 23 21 O 0.000000 22 C 3.406795 0.000000 23 O 4.437536 1.220504 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302148 -0.710276 -0.660946 2 6 0 -2.307980 0.686698 -0.669659 3 6 0 -1.375972 1.352364 0.125824 4 6 0 -0.975804 0.767439 1.435920 5 6 0 -0.960840 -0.754379 1.442843 6 6 0 -1.364539 -1.358356 0.142246 7 1 0 -1.221605 2.438311 0.017118 8 1 0 0.028858 1.162794 1.748959 9 1 0 0.055070 -1.127620 1.746461 10 1 0 -1.200168 -2.444014 0.045767 11 1 0 -2.917261 1.235860 -1.401787 12 1 0 -2.906573 -1.273345 -1.386525 13 1 0 -1.680390 -1.128065 2.224398 14 1 0 -1.712954 1.133514 2.204669 15 6 0 0.294131 -0.706905 -1.098157 16 6 0 0.290736 0.703209 -1.101077 17 8 0 2.077922 0.004835 0.273871 18 1 0 -0.065047 -1.352015 -1.903270 19 1 0 -0.064714 1.343136 -1.912011 20 6 0 1.421936 1.142159 -0.239032 21 8 0 1.878197 2.222873 0.097881 22 6 0 1.428742 -1.137475 -0.237243 23 8 0 1.893282 -2.214637 0.099734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197898 0.8807724 0.6754678 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7125240559 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.186005 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.944818 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.556D-01 DiagD=T ESCF= 7.967900 Diff=-0.390D+02 RMSDP= 0.255D-01. It= 4 PL= 0.336D-01 DiagD=F ESCF= -3.248269 Diff=-0.112D+02 RMSDP= 0.583D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198514 Diff= 0.205D+01 RMSDP= 0.248D-02. It= 6 PL= 0.109D-01 DiagD=F ESCF= -1.318448 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.459141 Diff=-0.141D+00 RMSDP= 0.296D-03. It= 8 PL= 0.134D-02 DiagD=F ESCF= -1.373101 Diff= 0.860D-01 RMSDP= 0.187D-03. It= 9 PL= 0.861D-03 DiagD=F ESCF= -1.373750 Diff=-0.649D-03 RMSDP= 0.238D-03. It= 10 PL= 0.191D-03 DiagD=F ESCF= -1.374428 Diff=-0.678D-03 RMSDP= 0.348D-04. It= 11 PL= 0.912D-04 DiagD=F ESCF= -1.374070 Diff= 0.358D-03 RMSDP= 0.215D-04. It= 12 PL= 0.679D-04 DiagD=F ESCF= -1.374077 Diff=-0.771D-05 RMSDP= 0.350D-04. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.374091 Diff=-0.133D-04 RMSDP= 0.613D-05. It= 14 PL= 0.105D-04 DiagD=F ESCF= -1.374084 Diff= 0.643D-05 RMSDP= 0.407D-05. It= 15 PL= 0.722D-05 DiagD=F ESCF= -1.374085 Diff=-0.255D-06 RMSDP= 0.798D-05. It= 16 PL= 0.141D-05 DiagD=F ESCF= -1.374085 Diff=-0.635D-06 RMSDP= 0.117D-05. It= 17 PL= 0.209D-05 DiagD=F ESCF= -1.374085 Diff= 0.339D-06 RMSDP= 0.737D-06. It= 18 PL= 0.135D-05 DiagD=F ESCF= -1.374085 Diff=-0.850D-08 RMSDP= 0.142D-05. It= 19 PL= 0.343D-06 DiagD=F ESCF= -1.374085 Diff=-0.203D-07 RMSDP= 0.231D-06. 4-point extrapolation. It= 20 PL= 0.404D-06 DiagD=F ESCF= -1.374085 Diff= 0.104D-07 RMSDP= 0.147D-06. It= 21 PL= 0.334D-06 DiagD=F ESCF= -1.374085 Diff= 0.742D-09 RMSDP= 0.699D-06. It= 22 PL= 0.268D-06 DiagD=F ESCF= -1.374085 Diff=-0.526D-08 RMSDP= 0.635D-07. Energy= -0.050497680008 NIter= 23. Dipole moment= -2.074785 -0.005748 -0.699599 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032173 0.000340393 0.000085973 2 6 -0.000127795 -0.000313899 -0.000072668 3 6 -0.000146542 0.000088843 -0.000016825 4 6 0.000412724 0.000034153 0.000087786 5 6 -0.000103737 -0.000060254 0.000016407 6 6 0.000047763 -0.000057252 -0.000077536 7 1 -0.000020503 -0.000008630 -0.000046414 8 1 -0.000099520 0.000024690 -0.000149072 9 1 -0.000025042 -0.000041531 0.000005205 10 1 -0.000067068 -0.000008045 -0.000027203 11 1 0.000013721 -0.000008331 -0.000010369 12 1 0.000008629 -0.000016712 0.000057650 13 1 -0.000048540 0.000043655 -0.000017298 14 1 0.000033657 -0.000008955 0.000004538 15 6 0.000046598 -0.000043721 0.000067475 16 6 0.000260915 0.000093826 0.000077277 17 8 -0.000063814 -0.000030082 0.000036401 18 1 -0.000007253 -0.000005989 -0.000154033 19 1 -0.000192227 -0.000005860 0.000031612 20 6 -0.000069462 -0.000052300 0.000133076 21 8 0.000008366 -0.000038637 -0.000016085 22 6 0.000108028 0.000068768 -0.000042563 23 8 -0.000001073 0.000005869 0.000026668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412724 RMS 0.000103425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000311100 RMS 0.000081972 Search for a saddle point. Step number 44 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Eigenvalues --- -0.10611 0.00247 0.00914 0.01320 0.01493 Eigenvalues --- 0.01748 0.02034 0.02303 0.02768 0.02878 Eigenvalues --- 0.03003 0.03174 0.03435 0.03986 0.04266 Eigenvalues --- 0.04746 0.05223 0.06359 0.06507 0.07568 Eigenvalues --- 0.08469 0.08927 0.09183 0.09707 0.10445 Eigenvalues --- 0.10719 0.10982 0.11711 0.12622 0.13585 Eigenvalues --- 0.15020 0.17142 0.20206 0.20812 0.21432 Eigenvalues --- 0.23545 0.28141 0.29347 0.31350 0.32014 Eigenvalues --- 0.32526 0.32987 0.34111 0.35083 0.35789 Eigenvalues --- 0.36008 0.37059 0.37306 0.38532 0.39403 Eigenvalues --- 0.40976 0.42670 0.43363 0.48099 0.55009 Eigenvalues --- 0.62551 0.64427 0.72877 0.81381 0.96352 Eigenvalues --- 1.19173 1.20515 2.741041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17120 -0.14173 -0.00617 0.20892 -0.15272 R6 R7 R8 R9 R10 1 0.00605 0.17382 -0.04183 -0.00983 0.02392 R11 R12 R13 R14 R15 1 -0.00611 0.00126 -0.01284 -0.00581 0.00322 R16 R17 R18 R19 R20 1 -0.00138 0.06142 -0.20574 -0.04177 0.02338 R21 R22 R23 R24 R25 1 0.00343 -0.00712 0.00825 0.00065 -0.00375 R26 A1 A2 A3 A4 1 -0.00677 0.00324 -0.01221 -0.03835 0.02036 A5 A6 A7 A8 A9 1 0.12396 -0.01350 0.06242 -0.04615 -0.01039 A10 A11 A12 A13 A14 1 0.04015 0.04112 0.01607 0.02765 -0.01338 A15 A16 A17 A18 A19 1 -0.02769 0.01349 -0.03637 0.03554 0.04336 A20 A21 A22 A23 A24 1 0.02245 -0.03870 -0.00680 -0.02312 -0.00191 A25 A26 A27 A28 A29 1 0.03729 0.04652 -0.01569 -0.00622 0.01728 A30 A31 A32 A33 A34 1 0.03758 0.10291 0.04505 0.00509 -0.02566 A35 A36 A37 A38 A39 1 0.05704 -0.02053 0.00835 0.01217 -0.01518 A40 A41 D1 D2 D3 1 0.00213 0.01311 -0.00994 0.02828 -0.08714 D4 D5 D6 D7 D8 1 -0.04893 -0.13269 -0.09448 -0.19263 -0.00326 D9 D10 D11 D12 D13 1 -0.11840 0.07096 -0.17749 0.01188 -0.08463 D14 D15 D16 D17 D18 1 -0.11127 -0.10911 0.21255 -0.06119 0.17775 D19 D20 D21 D22 D23 1 -0.09599 -0.21537 -0.18753 -0.16775 0.05145 D24 D25 D26 D27 D28 1 0.07930 0.09908 0.01851 0.05868 0.04677 D29 D30 D31 D32 D33 1 0.00539 0.04556 0.03365 -0.02412 0.01605 D34 D35 D36 D37 D38 1 0.00414 0.17064 -0.02343 0.11439 -0.07969 D39 D40 D41 D42 D43 1 0.13304 -0.06104 0.11408 -0.18894 0.22490 D44 D45 D46 D47 D48 1 -0.07812 -0.04498 -0.16177 0.02613 0.00137 D49 D50 D51 D52 D53 1 0.11480 0.09004 0.10598 0.10399 -0.20936 D54 D55 D56 D57 D58 1 -0.21136 -0.08972 -0.08815 0.04090 0.06043 RFO step: Lambda0=1.000046638D-07 Lambda=-4.96261547D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338522 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63997 -0.00031 0.00000 -0.00073 -0.00073 2.63925 R2 2.63496 -0.00009 0.00000 -0.00004 -0.00004 2.63491 R3 2.07770 -0.00001 0.00000 0.00001 0.00001 2.07772 R4 4.98537 0.00010 0.00000 0.00025 0.00025 4.98563 R5 2.63516 0.00001 0.00000 0.00009 0.00009 2.63526 R6 2.07768 -0.00001 0.00000 -0.00002 -0.00002 2.07766 R7 5.00210 -0.00009 0.00000 -0.00596 -0.00596 4.99614 R8 2.81476 0.00016 0.00000 0.00062 0.00062 2.81537 R9 2.08293 0.00000 0.00000 0.00003 0.00003 2.08295 R10 2.87599 0.00016 0.00000 0.00034 0.00034 2.87633 R11 2.12428 -0.00009 0.00000 -0.00036 -0.00036 2.12391 R12 2.12825 -0.00001 0.00000 -0.00006 -0.00006 2.12819 R13 2.81519 0.00001 0.00000 -0.00009 -0.00009 2.81510 R14 2.12421 -0.00001 0.00000 -0.00005 -0.00005 2.12417 R15 2.12812 -0.00002 0.00000 -0.00006 -0.00006 2.12806 R16 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R17 5.24902 -0.00010 0.00000 -0.01607 -0.01607 5.23295 R18 2.66474 0.00003 0.00000 0.00004 0.00004 2.66478 R19 2.06438 0.00016 0.00000 0.00016 0.00016 2.06454 R20 2.81176 0.00006 0.00000 0.00029 0.00029 2.81205 R21 2.06445 0.00012 0.00000 0.00044 0.00045 2.06489 R22 2.81272 -0.00004 0.00000 -0.00053 -0.00053 2.81219 R23 2.66371 -0.00002 0.00000 0.00013 0.00013 2.66384 R24 2.66414 -0.00012 0.00000 -0.00025 -0.00025 2.66389 R25 2.30642 -0.00003 0.00000 -0.00002 -0.00002 2.30640 R26 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 A1 2.06142 0.00011 0.00000 0.00011 0.00011 2.06152 A2 2.10099 -0.00011 0.00000 0.00046 0.00046 2.10145 A3 1.81713 0.00000 0.00000 0.00106 0.00106 1.81819 A4 2.10804 -0.00001 0.00000 -0.00074 -0.00074 2.10730 A5 1.14613 -0.00016 0.00000 -0.00118 -0.00118 1.14495 A6 1.60163 0.00014 0.00000 -0.00104 -0.00104 1.60059 A7 2.06122 0.00002 0.00000 0.00013 0.00013 2.06135 A8 2.10126 -0.00001 0.00000 0.00036 0.00036 2.10162 A9 2.10809 -0.00002 0.00000 -0.00036 -0.00036 2.10773 A10 2.08731 0.00003 0.00000 0.00129 0.00129 2.08859 A11 2.10325 -0.00005 0.00000 -0.00074 -0.00074 2.10251 A12 2.02196 0.00003 0.00000 0.00038 0.00038 2.02234 A13 1.98157 -0.00013 0.00000 -0.00058 -0.00059 1.98098 A14 1.92509 -0.00005 0.00000 0.00017 0.00017 1.92526 A15 1.87222 0.00004 0.00000 0.00031 0.00032 1.87254 A16 1.91944 0.00017 0.00000 0.00065 0.00065 1.92010 A17 1.90536 -0.00001 0.00000 -0.00021 -0.00021 1.90516 A18 1.85519 -0.00003 0.00000 -0.00035 -0.00035 1.85484 A19 1.98097 0.00003 0.00000 0.00034 0.00034 1.98131 A20 1.91998 0.00004 0.00000 0.00020 0.00020 1.92019 A21 1.90570 -0.00004 0.00000 -0.00044 -0.00044 1.90526 A22 1.92421 -0.00007 0.00000 -0.00056 -0.00056 1.92365 A23 1.87362 0.00003 0.00000 -0.00018 -0.00018 1.87344 A24 1.85441 0.00002 0.00000 0.00065 0.00065 1.85506 A25 2.09056 -0.00002 0.00000 -0.00044 -0.00045 2.09012 A26 2.10324 -0.00007 0.00000 -0.00102 -0.00102 2.10222 A27 2.02120 0.00010 0.00000 0.00054 0.00054 2.02174 A28 2.19964 0.00021 0.00000 -0.00001 -0.00001 2.19963 A29 1.86754 -0.00004 0.00000 -0.00026 -0.00026 1.86728 A30 2.10164 -0.00015 0.00000 0.00002 0.00002 2.10166 A31 2.19949 -0.00006 0.00000 -0.00101 -0.00101 2.19847 A32 1.86699 -0.00002 0.00000 0.00027 0.00027 1.86726 A33 2.09954 0.00009 0.00000 0.00163 0.00163 2.10117 A34 1.88341 -0.00001 0.00000 0.00005 0.00005 1.88346 A35 1.35728 0.00004 0.00000 -0.00003 -0.00003 1.35725 A36 1.90337 0.00004 0.00000 -0.00008 -0.00008 1.90330 A37 2.35339 0.00000 0.00000 0.00029 0.00029 2.35368 A38 2.02642 -0.00005 0.00000 -0.00022 -0.00022 2.02621 A39 1.90332 0.00003 0.00000 0.00000 0.00000 1.90333 A40 2.35375 -0.00001 0.00000 -0.00009 -0.00009 2.35367 A41 2.02611 -0.00002 0.00000 0.00008 0.00008 2.02619 D1 -0.00036 -0.00001 0.00000 0.00058 0.00058 0.00022 D2 2.97259 -0.00006 0.00000 0.00143 0.00143 2.97402 D3 -2.97251 0.00003 0.00000 0.00182 0.00182 -2.97069 D4 0.00043 -0.00001 0.00000 0.00267 0.00267 0.00310 D5 -1.21643 0.00016 0.00000 0.00141 0.00141 -1.21502 D6 1.75652 0.00012 0.00000 0.00226 0.00226 1.75878 D7 0.59763 0.00000 0.00000 0.00036 0.00036 0.59799 D8 -2.94839 0.00004 0.00000 -0.00212 -0.00212 -2.95051 D9 -2.71411 -0.00006 0.00000 -0.00076 -0.00076 -2.71487 D10 0.02305 -0.00001 0.00000 -0.00324 -0.00324 0.01981 D11 2.23033 -0.00013 0.00000 0.00100 0.00100 2.23134 D12 -1.31569 -0.00008 0.00000 -0.00148 -0.00148 -1.31717 D13 0.97372 0.00031 0.00000 -0.00263 -0.00263 0.97108 D14 -1.02998 0.00020 0.00000 -0.00226 -0.00226 -1.03224 D15 3.10246 0.00024 0.00000 -0.00227 -0.00227 3.10019 D16 -0.60273 0.00002 0.00000 0.00166 0.00166 -0.60107 D17 2.95009 -0.00004 0.00000 -0.00102 -0.00102 2.94907 D18 2.70820 0.00007 0.00000 0.00073 0.00073 2.70893 D19 -0.02217 0.00000 0.00000 -0.00195 -0.00195 -0.02412 D20 0.58336 -0.00009 0.00000 -0.00533 -0.00533 0.57803 D21 2.74662 0.00000 0.00000 -0.00478 -0.00478 2.74185 D22 -1.52318 -0.00003 0.00000 -0.00493 -0.00493 -1.52810 D23 -2.95094 -0.00004 0.00000 -0.00304 -0.00304 -2.95398 D24 -0.78767 0.00005 0.00000 -0.00249 -0.00249 -0.79016 D25 1.22571 0.00002 0.00000 -0.00264 -0.00264 1.22308 D26 -0.01153 0.00006 0.00000 0.00610 0.00610 -0.00543 D27 2.15362 0.00002 0.00000 0.00577 0.00577 2.15939 D28 -2.10091 0.00004 0.00000 0.00642 0.00642 -2.09449 D29 -2.17786 0.00008 0.00000 0.00580 0.00580 -2.17206 D30 -0.01272 0.00004 0.00000 0.00548 0.00548 -0.00724 D31 2.01594 0.00006 0.00000 0.00612 0.00612 2.02207 D32 2.07623 0.00002 0.00000 0.00597 0.00597 2.08220 D33 -2.04181 -0.00002 0.00000 0.00565 0.00565 -2.03616 D34 -0.01315 0.00000 0.00000 0.00629 0.00629 -0.00686 D35 -0.56545 0.00001 0.00000 -0.00394 -0.00394 -0.56939 D36 2.96224 0.00000 0.00000 -0.00123 -0.00123 2.96101 D37 -2.72830 -0.00001 0.00000 -0.00403 -0.00403 -2.73233 D38 0.79939 -0.00002 0.00000 -0.00132 -0.00132 0.79807 D39 1.54210 -0.00001 0.00000 -0.00441 -0.00441 1.53769 D40 -1.21339 -0.00002 0.00000 -0.00170 -0.00170 -1.21509 D41 -0.00851 0.00005 0.00000 0.00371 0.00371 -0.00480 D42 -2.64264 0.00000 0.00000 0.00137 0.00137 -2.64127 D43 2.63193 0.00003 0.00000 0.00320 0.00320 2.63513 D44 -0.00220 -0.00001 0.00000 0.00086 0.00086 -0.00134 D45 -1.41879 0.00009 0.00000 0.00071 0.00071 -1.41808 D46 2.28466 0.00006 0.00000 0.00135 0.00135 2.28601 D47 0.01128 -0.00001 0.00000 -0.00016 -0.00016 0.01112 D48 -3.12711 -0.00005 0.00000 0.00034 0.00034 -3.12678 D49 2.68551 0.00010 0.00000 -0.00064 -0.00064 2.68487 D50 -0.45288 0.00006 0.00000 -0.00014 -0.00014 -0.45303 D51 -0.00756 0.00003 0.00000 -0.00129 -0.00129 -0.00886 D52 3.13188 -0.00002 0.00000 -0.00197 -0.00197 3.12991 D53 -2.67656 0.00004 0.00000 -0.00258 -0.00258 -2.67914 D54 0.46288 -0.00001 0.00000 -0.00325 -0.00326 0.45963 D55 0.01463 -0.00003 0.00000 0.00119 0.00119 0.01582 D56 -3.12527 0.00000 0.00000 0.00172 0.00172 -3.12354 D57 -0.01600 0.00003 0.00000 -0.00065 -0.00065 -0.01666 D58 3.12306 0.00006 0.00000 -0.00104 -0.00104 3.12202 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.013199 0.001800 NO RMS Displacement 0.003385 0.001200 NO Predicted change in Energy=-2.431110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299390 -0.640456 -0.352419 2 6 0 -1.303743 0.749952 -0.484011 3 6 0 -0.098845 1.430112 -0.309996 4 6 0 0.893518 0.930157 0.682405 5 6 0 0.900817 -0.585425 0.822797 6 6 0 -0.090715 -1.268509 -0.054376 7 1 0 -0.014540 2.495552 -0.579606 8 1 0 1.923596 1.297391 0.423006 9 1 0 1.933021 -0.985046 0.626922 10 1 0 -0.000473 -2.365215 -0.118164 11 1 0 -2.192196 1.269677 -0.870441 12 1 0 -2.183439 -1.229070 -0.636758 13 1 0 0.652709 -0.859334 1.886551 14 1 0 0.634755 1.392144 1.676345 15 6 0 0.748708 -0.795083 -1.999772 16 6 0 0.746567 0.608914 -2.131251 17 8 0 2.977503 -0.060018 -1.748390 18 1 0 0.039486 -1.484976 -2.463041 19 1 0 0.037209 1.197378 -2.718193 20 6 0 2.155843 1.061986 -1.978772 21 8 0 2.720809 2.143334 -2.011958 22 6 0 2.159479 -1.207894 -1.768116 23 8 0 2.728155 -2.275206 -1.603552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396628 0.000000 3 C 2.393818 1.394518 0.000000 4 C 2.889036 2.494185 1.489832 0.000000 5 C 2.495010 2.889821 2.518916 1.522088 0.000000 6 C 1.394337 2.393785 2.710713 2.519065 1.489688 7 H 3.396616 2.172165 1.102251 2.206288 3.506713 8 H 3.839815 3.396776 2.155267 1.123926 2.179658 9 H 3.395045 3.836800 3.292307 2.179827 1.124060 10 H 2.171832 3.396561 3.801446 3.507080 2.205762 11 H 2.171188 1.099450 2.173007 3.471058 3.984369 12 H 1.099480 2.171112 3.394637 3.983731 3.472350 13 H 2.978521 3.469448 3.260554 2.170307 1.126123 14 H 3.462408 2.972764 2.117820 1.126192 2.170280 15 C 2.632942 2.982821 2.919791 3.192412 2.834429 16 C 2.985147 2.633830 2.169345 2.835745 3.190085 17 O 4.536238 4.536935 3.708556 3.351448 3.346593 18 H 2.638281 3.273488 3.626635 4.056608 3.513946 19 H 3.280399 2.643844 2.423240 3.516922 4.057440 20 C 4.181144 3.781588 2.829125 2.948340 3.483941 21 O 5.163871 4.524728 3.369839 3.474246 4.335244 22 C 3.780206 4.180430 3.766327 3.489838 2.946952 23 O 4.523147 5.163444 4.836796 4.343482 3.475873 6 7 8 9 10 6 C 0.000000 7 H 3.801292 0.000000 8 H 3.296845 2.489416 0.000000 9 H 2.154072 4.166926 2.291548 0.000000 10 H 1.102260 4.882641 4.172481 2.489663 0.000000 11 H 3.394786 2.515858 4.314339 4.933892 4.310686 12 H 2.172606 4.310475 4.936987 4.312966 2.514976 13 H 2.118325 4.216919 2.899755 1.800463 2.590986 14 H 3.255883 2.593918 1.800264 2.904792 4.212069 15 C 2.171020 3.664382 3.410082 2.887595 2.562623 16 C 2.922185 2.558572 2.895449 3.399397 3.668246 17 O 3.707303 4.104792 2.769159 2.754764 4.103647 18 H 2.421875 4.403958 4.429527 3.658316 2.504969 19 H 3.632201 2.502297 3.665459 4.421184 4.410628 20 C 3.765837 2.953530 2.424436 3.321089 4.456150 21 O 4.835025 3.107705 2.698188 4.167861 5.596325 22 C 2.829125 4.455831 3.336631 2.416019 2.954171 23 O 3.370373 5.597408 4.185415 2.696620 3.108036 11 12 13 14 15 11 H 0.000000 12 H 2.509666 0.000000 13 H 4.497464 3.814122 0.000000 14 H 3.806938 4.490371 2.261340 0.000000 15 C 3.766635 3.262458 3.888039 4.279110 0.000000 16 C 3.265360 3.767841 4.278701 3.888925 1.410141 17 O 5.409684 5.407192 4.388207 4.396141 2.360305 18 H 3.886501 2.888285 4.436938 5.076090 1.092505 19 H 2.896491 3.892467 5.080607 4.439253 2.234336 20 C 4.491879 5.087171 4.570733 3.972731 2.330059 21 O 5.118981 6.108677 5.337736 4.303428 3.538874 22 C 5.087362 4.487912 3.968430 4.577040 1.488070 23 O 6.108478 5.113985 4.300347 5.346915 2.503191 16 17 18 19 20 16 C 0.000000 17 O 2.360324 0.000000 18 H 2.234820 3.342630 0.000000 19 H 1.092694 3.341690 2.694462 0.000000 20 C 1.488148 1.409644 3.346715 2.248040 0.000000 21 O 2.503260 2.233858 4.534050 2.931776 1.220493 22 C 2.330017 1.409671 2.248125 3.345446 2.279637 23 O 3.538828 2.233878 2.931233 4.532378 3.406638 21 22 23 21 O 0.000000 22 C 3.406653 0.000000 23 O 4.437381 1.220503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304374 -0.702179 -0.663841 2 6 0 -2.305868 0.694444 -0.667530 3 6 0 -1.372037 1.354533 0.130543 4 6 0 -0.971105 0.764087 1.438299 5 6 0 -0.965762 -0.757990 1.440933 6 6 0 -1.369519 -1.356169 0.137732 7 1 0 -1.214258 2.440261 0.024431 8 1 0 0.036556 1.152818 1.749292 9 1 0 0.046916 -1.138705 1.745975 10 1 0 -1.210725 -2.442360 0.037981 11 1 0 -2.913740 1.248458 -1.397154 12 1 0 -2.908868 -1.261199 -1.392497 13 1 0 -1.690198 -1.128853 2.219269 14 1 0 -1.703525 1.132430 2.210434 15 6 0 0.292460 -0.705654 -1.098384 16 6 0 0.292230 0.704486 -1.099788 17 8 0 2.077711 0.001043 0.274387 18 1 0 -0.067684 -1.349131 -1.904486 19 1 0 -0.064606 1.345324 -1.909710 20 6 0 1.424741 1.140270 -0.238338 21 8 0 1.884725 2.219554 0.098061 22 6 0 1.426199 -1.139366 -0.237639 23 8 0 1.888607 -2.217825 0.098119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198357 0.8805479 0.6753472 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.6983033457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518925 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390310 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276773 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.353D-02 DiagD=F ESCF= -1.411695 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.153D-02 DiagD=F ESCF= -1.373669 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.644D-03 DiagD=F ESCF= -1.374028 Diff=-0.359D-03 RMSDP= 0.115D-03. It= 7 PL= 0.528D-04 DiagD=F ESCF= -1.374239 Diff=-0.212D-03 RMSDP= 0.157D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374147 Diff= 0.926D-04 RMSDP= 0.113D-04. It= 9 PL= 0.167D-04 DiagD=F ESCF= -1.374149 Diff=-0.202D-05 RMSDP= 0.170D-04. It= 10 PL= 0.826D-05 DiagD=F ESCF= -1.374152 Diff=-0.326D-05 RMSDP= 0.426D-05. It= 11 PL= 0.746D-05 DiagD=F ESCF= -1.374151 Diff= 0.104D-05 RMSDP= 0.323D-05. 3-point extrapolation. It= 12 PL= 0.545D-05 DiagD=F ESCF= -1.374151 Diff=-0.164D-06 RMSDP= 0.922D-05. It= 13 PL= 0.226D-04 DiagD=F ESCF= -1.374151 Diff=-0.584D-07 RMSDP= 0.366D-05. It= 14 PL= 0.565D-05 DiagD=F ESCF= -1.374151 Diff= 0.120D-06 RMSDP= 0.277D-05. It= 15 PL= 0.448D-05 DiagD=F ESCF= -1.374151 Diff=-0.120D-06 RMSDP= 0.923D-05. It= 16 PL= 0.717D-06 DiagD=F ESCF= -1.374152 Diff=-0.748D-06 RMSDP= 0.133D-06. It= 17 PL= 0.393D-06 DiagD=F ESCF= -1.374151 Diff= 0.584D-06 RMSDP= 0.982D-07. Energy= -0.050500116200 NIter= 18. Dipole moment= -2.075764 -0.001085 -0.698913 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001024 -0.000035814 -0.000012028 2 6 -0.000035393 0.000118727 0.000079767 3 6 0.000011860 0.000070670 0.000009727 4 6 -0.000045371 -0.000051884 -0.000039348 5 6 0.000009133 0.000012876 -0.000031658 6 6 -0.000019812 -0.000042115 0.000064077 7 1 0.000015526 0.000004804 0.000038158 8 1 -0.000016120 0.000020409 -0.000178742 9 1 -0.000000404 -0.000002612 0.000022893 10 1 0.000061164 0.000006027 -0.000085074 11 1 0.000002912 -0.000012465 -0.000046870 12 1 -0.000058896 0.000021626 0.000100347 13 1 -0.000012611 0.000005385 0.000000947 14 1 -0.000000091 0.000000111 0.000000427 15 6 0.000106893 -0.000120798 0.000047166 16 6 -0.000083576 0.000011847 0.000012505 17 8 -0.000016498 0.000011234 0.000022072 18 1 0.000044194 0.000024622 -0.000156869 19 1 0.000033365 -0.000023855 0.000062487 20 6 0.000018761 -0.000029881 0.000068960 21 8 -0.000006951 -0.000001955 0.000014697 22 6 -0.000004331 0.000007916 -0.000041693 23 8 -0.000002733 0.000005127 0.000048052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178742 RMS 0.000051673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322590 RMS 0.000070867 Search for a saddle point. Step number 45 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Eigenvalues --- -0.10594 0.00162 0.00888 0.01305 0.01461 Eigenvalues --- 0.01666 0.01843 0.02312 0.02762 0.02847 Eigenvalues --- 0.02968 0.03115 0.03430 0.03985 0.04285 Eigenvalues --- 0.04737 0.05195 0.06363 0.06522 0.07577 Eigenvalues --- 0.08474 0.08930 0.09214 0.09708 0.10456 Eigenvalues --- 0.10720 0.10986 0.11706 0.12617 0.13587 Eigenvalues --- 0.15014 0.17140 0.20210 0.20825 0.21440 Eigenvalues --- 0.23525 0.28135 0.29349 0.31352 0.32021 Eigenvalues --- 0.32529 0.32991 0.34108 0.35076 0.35790 Eigenvalues --- 0.36007 0.37062 0.37305 0.38539 0.39372 Eigenvalues --- 0.40977 0.42654 0.43341 0.48100 0.55008 Eigenvalues --- 0.62562 0.64368 0.72872 0.81309 0.96330 Eigenvalues --- 1.19172 1.20512 2.711151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17166 -0.14145 -0.00624 0.20671 -0.15244 R6 R7 R8 R9 R10 1 0.00617 0.17338 -0.04225 -0.00988 0.02374 R11 R12 R13 R14 R15 1 -0.00571 0.00129 -0.01250 -0.00586 0.00326 R16 R17 R18 R19 R20 1 -0.00131 0.05800 -0.20538 -0.04215 0.02339 R21 R22 R23 R24 R25 1 0.00288 -0.00679 0.00812 0.00033 -0.00371 R26 A1 A2 A3 A4 1 -0.00674 0.00338 -0.01303 -0.03758 0.02098 A5 A6 A7 A8 A9 1 0.12398 -0.01466 0.06246 -0.04607 -0.01035 A10 A11 A12 A13 A14 1 0.04002 0.04110 0.01571 0.02798 -0.01432 A15 A16 A17 A18 A19 1 -0.02774 0.01392 -0.03622 0.03556 0.04347 A20 A21 A22 A23 A24 1 0.02234 -0.03851 -0.00667 -0.02303 -0.00233 A25 A26 A27 A28 A29 1 0.03728 0.04697 -0.01579 -0.00589 0.01760 A30 A31 A32 A33 A34 1 0.03758 0.10285 0.04460 0.00479 -0.02546 A35 A36 A37 A38 A39 1 0.05706 -0.02032 0.00814 0.01217 -0.01532 A40 A41 D1 D2 D3 1 0.00231 0.01308 -0.00996 0.02947 -0.08633 D4 D5 D6 D7 D8 1 -0.04690 -0.13315 -0.09372 -0.19323 -0.00446 D9 D10 D11 D12 D13 1 -0.12007 0.06870 -0.17725 0.01151 -0.08290 D14 D15 D16 D17 D18 1 -0.10954 -0.10846 0.21386 -0.06034 0.17783 D19 D20 D21 D22 D23 1 -0.09637 -0.21675 -0.18880 -0.16951 0.05073 D24 D25 D26 D27 D28 1 0.07868 0.09797 0.01929 0.05965 0.04726 D29 D30 D31 D32 D33 1 0.00681 0.04717 0.03477 -0.02305 0.01731 D34 D35 D36 D37 D38 1 0.00492 0.17088 -0.02300 0.11461 -0.07927 D39 D40 D41 D42 D43 1 0.13363 -0.06025 0.11187 -0.19053 0.22387 D44 D45 D46 D47 D48 1 -0.07853 -0.04377 -0.16199 0.02698 0.00166 D49 D50 D51 D52 D53 1 0.11685 0.09153 0.10582 0.10449 -0.20947 D54 D55 D56 D57 D58 1 -0.21080 -0.08906 -0.08802 0.03994 0.05991 RFO step: Lambda0=2.156812430D-09 Lambda=-7.87031522D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173204 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63925 0.00012 0.00000 0.00020 0.00020 2.63945 R2 2.63491 0.00001 0.00000 0.00016 0.00016 2.63507 R3 2.07772 0.00001 0.00000 0.00001 0.00001 2.07772 R4 4.98563 0.00014 0.00000 0.00166 0.00166 4.98729 R5 2.63526 -0.00007 0.00000 -0.00003 -0.00003 2.63523 R6 2.07766 0.00001 0.00000 -0.00001 -0.00001 2.07765 R7 4.99614 -0.00003 0.00000 -0.00230 -0.00230 4.99384 R8 2.81537 -0.00014 0.00000 -0.00018 -0.00018 2.81520 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.87633 0.00007 0.00000 -0.00016 -0.00016 2.87617 R11 2.12391 0.00000 0.00000 0.00012 0.00012 2.12403 R12 2.12819 0.00000 0.00000 -0.00001 -0.00001 2.12818 R13 2.81510 0.00003 0.00000 0.00001 0.00001 2.81511 R14 2.12417 0.00000 0.00000 -0.00003 -0.00003 2.12414 R15 2.12806 0.00000 0.00000 0.00004 0.00004 2.12810 R16 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R17 5.23295 -0.00010 0.00000 -0.00924 -0.00924 5.22371 R18 2.66478 -0.00003 0.00000 0.00009 0.00009 2.66487 R19 2.06454 0.00000 0.00000 0.00013 0.00013 2.06466 R20 2.81205 0.00000 0.00000 0.00001 0.00001 2.81206 R21 2.06489 -0.00006 0.00000 -0.00028 -0.00028 2.06461 R22 2.81219 0.00003 0.00000 -0.00003 -0.00003 2.81216 R23 2.66384 -0.00001 0.00000 -0.00005 -0.00005 2.66379 R24 2.66389 -0.00005 0.00000 0.00008 0.00008 2.66397 R25 2.30640 -0.00001 0.00000 0.00002 0.00002 2.30641 R26 2.30642 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06152 0.00003 0.00000 -0.00018 -0.00018 2.06134 A2 2.10145 -0.00012 0.00000 -0.00006 -0.00006 2.10140 A3 1.81819 0.00014 0.00000 0.00075 0.00075 1.81895 A4 2.10730 0.00009 0.00000 0.00027 0.00027 2.10757 A5 1.14495 -0.00020 0.00000 -0.00081 -0.00081 1.14414 A6 1.60059 0.00011 0.00000 0.00025 0.00025 1.60084 A7 2.06135 0.00004 0.00000 0.00009 0.00009 2.06144 A8 2.10162 -0.00003 0.00000 0.00003 0.00003 2.10165 A9 2.10773 -0.00002 0.00000 -0.00012 -0.00012 2.10761 A10 2.08859 -0.00005 0.00000 0.00004 0.00004 2.08863 A11 2.10251 0.00005 0.00000 0.00017 0.00017 2.10268 A12 2.02234 0.00000 0.00000 -0.00024 -0.00024 2.02211 A13 1.98098 0.00008 0.00000 0.00029 0.00029 1.98127 A14 1.92526 -0.00012 0.00000 -0.00013 -0.00013 1.92513 A15 1.87254 -0.00002 0.00000 0.00023 0.00023 1.87277 A16 1.92010 0.00006 0.00000 -0.00043 -0.00043 1.91967 A17 1.90516 -0.00003 0.00000 0.00013 0.00013 1.90529 A18 1.85484 0.00002 0.00000 -0.00010 -0.00010 1.85474 A19 1.98131 0.00001 0.00000 -0.00017 -0.00018 1.98113 A20 1.92019 0.00001 0.00000 -0.00011 -0.00011 1.92008 A21 1.90526 -0.00002 0.00000 0.00018 0.00018 1.90544 A22 1.92365 -0.00001 0.00000 0.00035 0.00035 1.92400 A23 1.87344 0.00001 0.00000 -0.00025 -0.00025 1.87319 A24 1.85506 0.00000 0.00000 0.00001 0.00001 1.85507 A25 2.09012 -0.00009 0.00000 -0.00017 -0.00017 2.08995 A26 2.10222 0.00007 0.00000 0.00029 0.00029 2.10251 A27 2.02174 0.00004 0.00000 -0.00026 -0.00026 2.02148 A28 2.19963 0.00016 0.00000 0.00004 0.00004 2.19967 A29 1.86728 0.00001 0.00000 -0.00006 -0.00006 1.86722 A30 2.10166 -0.00013 0.00000 -0.00015 -0.00015 2.10152 A31 2.19847 0.00003 0.00000 0.00014 0.00014 2.19861 A32 1.86726 -0.00003 0.00000 0.00005 0.00005 1.86730 A33 2.10117 0.00000 0.00000 -0.00001 -0.00001 2.10116 A34 1.88346 -0.00003 0.00000 0.00001 0.00001 1.88348 A35 1.35725 -0.00007 0.00000 -0.00090 -0.00090 1.35634 A36 1.90330 0.00003 0.00000 -0.00001 -0.00001 1.90329 A37 2.35368 -0.00002 0.00000 -0.00003 -0.00003 2.35365 A38 2.02621 -0.00001 0.00000 0.00004 0.00004 2.02625 A39 1.90333 0.00003 0.00000 0.00000 0.00000 1.90333 A40 2.35367 -0.00001 0.00000 0.00003 0.00003 2.35369 A41 2.02619 -0.00002 0.00000 -0.00003 -0.00003 2.02616 D1 0.00022 -0.00001 0.00000 0.00041 0.00041 0.00063 D2 2.97402 -0.00004 0.00000 0.00040 0.00040 2.97442 D3 -2.97069 -0.00003 0.00000 0.00022 0.00022 -2.97048 D4 0.00310 -0.00005 0.00000 0.00021 0.00021 0.00331 D5 -1.21502 0.00015 0.00000 0.00098 0.00098 -1.21403 D6 1.75878 0.00013 0.00000 0.00097 0.00097 1.75975 D7 0.59799 -0.00004 0.00000 0.00034 0.00034 0.59833 D8 -2.95051 0.00002 0.00000 -0.00010 -0.00010 -2.95061 D9 -2.71487 -0.00005 0.00000 0.00050 0.00050 -2.71438 D10 0.01981 0.00001 0.00000 0.00006 0.00006 0.01987 D11 2.23134 0.00000 0.00000 0.00092 0.00092 2.23225 D12 -1.31717 0.00007 0.00000 0.00047 0.00047 -1.31669 D13 0.97108 0.00029 0.00000 -0.00175 -0.00175 0.96933 D14 -1.03224 0.00032 0.00000 -0.00121 -0.00121 -1.03345 D15 3.10019 0.00022 0.00000 -0.00159 -0.00159 3.09860 D16 -0.60107 0.00004 0.00000 0.00015 0.00015 -0.60092 D17 2.94907 0.00003 0.00000 0.00028 0.00028 2.94935 D18 2.70893 0.00007 0.00000 0.00015 0.00015 2.70908 D19 -0.02412 0.00005 0.00000 0.00028 0.00028 -0.02384 D20 0.57803 -0.00003 0.00000 -0.00135 -0.00135 0.57667 D21 2.74185 0.00002 0.00000 -0.00180 -0.00180 2.74004 D22 -1.52810 -0.00003 0.00000 -0.00185 -0.00185 -1.52996 D23 -2.95398 -0.00001 0.00000 -0.00139 -0.00139 -2.95537 D24 -0.79016 0.00004 0.00000 -0.00184 -0.00184 -0.79200 D25 1.22308 -0.00001 0.00000 -0.00189 -0.00189 1.22119 D26 -0.00543 0.00000 0.00000 0.00191 0.00191 -0.00352 D27 2.15939 0.00000 0.00000 0.00216 0.00216 2.16155 D28 -2.09449 -0.00001 0.00000 0.00222 0.00222 -2.09227 D29 -2.17206 0.00005 0.00000 0.00220 0.00220 -2.16986 D30 -0.00724 0.00005 0.00000 0.00245 0.00245 -0.00479 D31 2.02207 0.00004 0.00000 0.00251 0.00251 2.02458 D32 2.08220 0.00001 0.00000 0.00248 0.00248 2.08468 D33 -2.03616 0.00001 0.00000 0.00274 0.00274 -2.03343 D34 -0.00686 0.00000 0.00000 0.00279 0.00279 -0.00407 D35 -0.56939 0.00005 0.00000 -0.00159 -0.00159 -0.57098 D36 2.96101 -0.00002 0.00000 -0.00129 -0.00129 2.95972 D37 -2.73233 0.00004 0.00000 -0.00159 -0.00159 -2.73392 D38 0.79807 -0.00003 0.00000 -0.00129 -0.00129 0.79678 D39 1.53769 0.00004 0.00000 -0.00165 -0.00165 1.53605 D40 -1.21509 -0.00003 0.00000 -0.00135 -0.00135 -1.21644 D41 -0.00480 -0.00001 0.00000 0.00154 0.00154 -0.00326 D42 -2.64127 -0.00001 0.00000 0.00120 0.00120 -2.64008 D43 2.63513 0.00001 0.00000 0.00114 0.00114 2.63627 D44 -0.00134 0.00000 0.00000 0.00080 0.00080 -0.00054 D45 -1.41808 0.00007 0.00000 0.00016 0.00016 -1.41792 D46 2.28601 0.00001 0.00000 0.00058 0.00058 2.28658 D47 0.01112 -0.00002 0.00000 -0.00030 -0.00030 0.01082 D48 -3.12678 -0.00007 0.00000 -0.00006 -0.00006 -3.12683 D49 2.68487 0.00009 0.00000 -0.00061 -0.00061 2.68426 D50 -0.45303 0.00004 0.00000 -0.00037 -0.00037 -0.45339 D51 -0.00886 0.00002 0.00000 -0.00105 -0.00105 -0.00991 D52 3.12991 0.00001 0.00000 -0.00105 -0.00105 3.12886 D53 -2.67914 0.00000 0.00000 -0.00142 -0.00142 -2.68056 D54 0.45963 -0.00001 0.00000 -0.00142 -0.00142 0.45821 D55 0.01582 -0.00003 0.00000 0.00086 0.00086 0.01668 D56 -3.12354 -0.00003 0.00000 0.00086 0.00086 -3.12269 D57 -0.01666 0.00003 0.00000 -0.00036 -0.00036 -0.01702 D58 3.12202 0.00007 0.00000 -0.00055 -0.00055 3.12147 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005460 0.001800 NO RMS Displacement 0.001733 0.001200 NO Predicted change in Energy=-3.925906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299575 -0.640066 -0.352999 2 6 0 -1.303125 0.750513 -0.483944 3 6 0 -0.097883 1.429986 -0.309749 4 6 0 0.894389 0.929045 0.682104 5 6 0 0.900043 -0.586388 0.823279 6 6 0 -0.091148 -1.268732 -0.054859 7 1 0 -0.012969 2.495573 -0.578579 8 1 0 1.924870 1.294502 0.421519 9 1 0 1.932185 -0.986970 0.629122 10 1 0 -0.001015 -2.365434 -0.118916 11 1 0 -2.191286 1.270965 -0.870046 12 1 0 -2.183956 -1.227995 -0.637737 13 1 0 0.650051 -0.859714 1.886764 14 1 0 0.637427 1.391998 1.676056 15 6 0 0.749034 -0.795428 -1.999412 16 6 0 0.745554 0.608535 -2.131722 17 8 0 2.977001 -0.057841 -1.747669 18 1 0 0.040940 -1.486405 -2.462951 19 1 0 0.035483 1.196061 -2.718468 20 6 0 2.154411 1.063068 -1.979880 21 8 0 2.718409 2.144877 -2.014756 22 6 0 2.160126 -1.206599 -1.766753 23 8 0 2.729870 -2.273185 -1.601194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.393962 1.394502 0.000000 4 C 2.889122 2.494115 1.489738 0.000000 5 C 2.494962 2.889652 2.519003 1.522005 0.000000 6 C 1.394420 2.393816 2.710737 2.518853 1.489691 7 H 3.396833 2.172255 1.102250 2.206044 3.506748 8 H 3.839203 3.396430 2.155142 1.123990 2.179319 9 H 3.395465 3.837316 3.293074 2.179665 1.124046 10 H 2.172084 3.396743 3.801449 3.506704 2.205594 11 H 2.171296 1.099443 2.172914 3.470946 3.984147 12 H 1.099484 2.171178 3.394723 3.983844 3.472359 13 H 2.977553 3.468138 3.259877 2.170383 1.126145 14 H 3.463861 2.973693 2.117911 1.126187 2.170302 15 C 2.632796 2.982940 2.919708 3.191467 2.834446 16 C 2.984195 2.632949 2.169276 2.835930 3.191198 17 O 4.535768 4.535407 3.706232 3.348882 3.347072 18 H 2.639161 3.275177 3.627795 4.056371 3.513887 19 H 3.278596 2.642629 2.423724 3.517515 4.058148 20 C 4.180601 3.780221 2.827861 2.948182 3.485950 21 O 5.163482 4.523315 3.368920 3.475393 4.338284 22 C 3.780106 4.179713 3.764712 3.487115 2.946309 23 O 4.523439 5.162950 4.835028 4.340129 3.474424 6 7 8 9 10 6 C 0.000000 7 H 3.801367 0.000000 8 H 3.295669 2.489575 0.000000 9 H 2.154321 4.167766 2.290910 0.000000 10 H 1.102262 4.882706 4.170879 2.489375 0.000000 11 H 3.394874 2.515886 4.314097 4.934449 4.311018 12 H 2.172844 4.310643 4.936341 4.313426 2.515586 13 H 2.118153 4.216095 2.900474 1.800479 2.591107 14 H 3.256743 2.593120 1.800244 2.903784 4.212818 15 C 2.170532 3.664710 3.407536 2.888897 2.561983 16 C 2.921911 2.559008 2.894888 3.402351 3.667867 17 O 3.707479 4.102026 2.764269 2.757545 4.104436 18 H 2.421515 4.405668 4.427505 3.658847 2.503788 19 H 3.631261 2.504038 3.665923 4.423739 4.409450 20 C 3.766368 2.951822 2.423421 3.325497 4.456868 21 O 4.836066 3.105804 2.699681 4.173333 5.597534 22 C 2.828900 4.454232 3.331574 2.416694 2.954454 23 O 3.370195 5.595530 4.179448 2.695360 3.108599 11 12 13 14 15 11 H 0.000000 12 H 2.509746 0.000000 13 H 4.495886 3.813179 0.000000 14 H 3.807743 4.492016 2.261584 0.000000 15 C 3.767084 3.262469 3.887967 4.278593 0.000000 16 C 3.264302 3.766546 4.279382 3.889047 1.410188 17 O 5.408062 5.407096 4.389395 4.392896 2.360348 18 H 3.888865 2.889351 4.436641 5.076651 1.092573 19 H 2.894957 3.889911 5.080558 4.439885 2.234329 20 C 4.489992 5.086428 4.572868 3.971814 2.330122 21 O 5.116560 6.107834 5.341117 4.303418 3.538936 22 C 5.086964 4.488451 3.968481 4.574304 1.488077 23 O 6.108466 5.115306 4.299930 5.343432 2.503209 16 17 18 19 20 16 C 0.000000 17 O 2.360277 0.000000 18 H 2.234943 3.342585 0.000000 19 H 1.092547 3.341743 2.694614 0.000000 20 C 1.488130 1.409615 3.346629 2.247900 0.000000 21 O 2.503235 2.233869 4.533865 2.931476 1.220501 22 C 2.330007 1.409714 2.248096 3.345542 2.279659 23 O 3.538825 2.233893 2.931210 4.532515 3.406632 21 22 23 21 O 0.000000 22 C 3.406696 0.000000 23 O 4.437391 1.220501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305067 0.698116 -0.665489 2 6 0 2.304402 -0.698619 -0.665872 3 6 0 1.369466 -1.355477 0.133545 4 6 0 0.969021 -0.761401 1.439699 5 6 0 0.967443 0.760603 1.439669 6 6 0 1.371263 1.355259 0.134872 7 1 0 1.210161 -2.441250 0.030234 8 1 0 -0.040153 -1.146664 1.750335 9 1 0 -0.043902 1.144237 1.745424 10 1 0 1.213821 2.441454 0.033013 11 1 0 2.911524 -1.255321 -1.394061 12 1 0 2.910418 1.254424 -1.395515 13 1 0 1.693866 1.131233 2.216293 14 1 0 1.699428 -1.130343 2.213446 15 6 0 -0.291766 0.705001 -1.099108 16 6 0 -0.292579 -0.705186 -1.099534 17 8 0 -2.076947 0.000403 0.274906 18 1 0 0.068060 1.347726 -1.906044 19 1 0 0.064137 -1.346884 -1.908630 20 6 0 -1.425552 -1.139596 -0.238027 21 8 0 -1.886887 -2.218346 0.098262 22 6 0 -1.424692 1.140063 -0.237961 23 8 0 -1.886142 2.219045 0.097425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197567 0.8807919 0.6755088 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7184038546 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.155381 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 46.942378 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.557D-01 DiagD=T ESCF= 7.968039 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.255539 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.198963 Diff= 0.206D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318605 Diff=-0.120D+00 RMSDP= 0.339D-02. It= 7 PL= 0.370D-02 DiagD=F ESCF= -1.459086 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.133D-02 DiagD=F ESCF= -1.373177 Diff= 0.859D-01 RMSDP= 0.188D-03. It= 9 PL= 0.859D-03 DiagD=F ESCF= -1.373827 Diff=-0.649D-03 RMSDP= 0.238D-03. It= 10 PL= 0.190D-03 DiagD=F ESCF= -1.374506 Diff=-0.680D-03 RMSDP= 0.350D-04. It= 11 PL= 0.909D-04 DiagD=F ESCF= -1.374148 Diff= 0.359D-03 RMSDP= 0.216D-04. It= 12 PL= 0.676D-04 DiagD=F ESCF= -1.374155 Diff=-0.777D-05 RMSDP= 0.352D-04. It= 13 PL= 0.172D-04 DiagD=F ESCF= -1.374169 Diff=-0.135D-04 RMSDP= 0.617D-05. It= 14 PL= 0.106D-04 DiagD=F ESCF= -1.374162 Diff= 0.649D-05 RMSDP= 0.410D-05. It= 15 PL= 0.718D-05 DiagD=F ESCF= -1.374163 Diff=-0.258D-06 RMSDP= 0.805D-05. It= 16 PL= 0.143D-05 DiagD=F ESCF= -1.374163 Diff=-0.646D-06 RMSDP= 0.118D-05. It= 17 PL= 0.207D-05 DiagD=F ESCF= -1.374163 Diff= 0.346D-06 RMSDP= 0.741D-06. It= 18 PL= 0.135D-05 DiagD=F ESCF= -1.374163 Diff=-0.858D-08 RMSDP= 0.142D-05. It= 19 PL= 0.335D-06 DiagD=F ESCF= -1.374163 Diff=-0.205D-07 RMSDP= 0.233D-06. 4-point extrapolation. It= 20 PL= 0.414D-06 DiagD=F ESCF= -1.374163 Diff= 0.105D-07 RMSDP= 0.149D-06. It= 21 PL= 0.334D-06 DiagD=F ESCF= -1.374163 Diff= 0.671D-09 RMSDP= 0.650D-06. It= 22 PL= 0.209D-06 DiagD=F ESCF= -1.374163 Diff=-0.476D-08 RMSDP= 0.520D-07. Energy= -0.050500547722 NIter= 23. Dipole moment= 2.076045 -0.000513 -0.698426 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025077 0.000116031 0.000001602 2 6 -0.000115578 -0.000043104 0.000097195 3 6 0.000001345 0.000050542 -0.000025634 4 6 0.000097417 -0.000009332 0.000013561 5 6 -0.000043917 -0.000004652 -0.000013182 6 6 -0.000019908 -0.000055984 0.000008396 7 1 0.000004333 0.000004355 0.000006667 8 1 -0.000032153 0.000046435 -0.000160674 9 1 -0.000010708 -0.000024157 0.000001734 10 1 0.000023177 0.000002971 -0.000087452 11 1 -0.000008078 -0.000020858 -0.000049770 12 1 -0.000034697 0.000018678 0.000105611 13 1 0.000000509 0.000018438 0.000001702 14 1 -0.000016640 -0.000005473 -0.000003820 15 6 0.000076820 -0.000163577 0.000087451 16 6 0.000004663 0.000016231 0.000084734 17 8 -0.000008771 -0.000029346 0.000006870 18 1 0.000064065 0.000061141 -0.000144204 19 1 -0.000029470 0.000015462 -0.000001769 20 6 0.000015587 -0.000027015 0.000069206 21 8 -0.000009091 -0.000008094 0.000023474 22 6 0.000018342 0.000036106 -0.000081415 23 8 -0.000002323 0.000005203 0.000059716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163577 RMS 0.000054986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000360997 RMS 0.000079152 Search for a saddle point. Step number 46 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Eigenvalues --- -0.10576 0.00157 0.00913 0.01294 0.01422 Eigenvalues --- 0.01630 0.01844 0.02322 0.02748 0.02812 Eigenvalues --- 0.02942 0.03089 0.03422 0.03984 0.04295 Eigenvalues --- 0.04727 0.05165 0.06356 0.06526 0.07585 Eigenvalues --- 0.08478 0.08931 0.09231 0.09709 0.10455 Eigenvalues --- 0.10725 0.10961 0.11715 0.12606 0.13599 Eigenvalues --- 0.15003 0.17140 0.20214 0.20822 0.21430 Eigenvalues --- 0.23500 0.28125 0.29353 0.31354 0.32025 Eigenvalues --- 0.32528 0.33000 0.34108 0.35068 0.35791 Eigenvalues --- 0.36004 0.37061 0.37303 0.38545 0.39337 Eigenvalues --- 0.40974 0.42639 0.43311 0.48072 0.55008 Eigenvalues --- 0.62537 0.64308 0.72858 0.81211 0.96290 Eigenvalues --- 1.19171 1.20510 2.673981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17194 -0.14181 -0.00636 0.20483 -0.15180 R6 R7 R8 R9 R10 1 0.00631 0.17726 -0.04209 -0.00984 0.02389 R11 R12 R13 R14 R15 1 -0.00572 0.00139 -0.01250 -0.00587 0.00321 R16 R17 R18 R19 R20 1 -0.00133 0.08395 -0.20539 -0.04284 0.02314 R21 R22 R23 R24 R25 1 0.00314 -0.00605 0.00772 0.00026 -0.00371 R26 A1 A2 A3 A4 1 -0.00666 0.00366 -0.01353 -0.04068 0.02153 A5 A6 A7 A8 A9 1 0.12518 -0.01090 0.06222 -0.04638 -0.01025 A10 A11 A12 A13 A14 1 0.03883 0.04090 0.01555 0.02818 -0.01360 A15 A16 A17 A18 A19 1 -0.02888 0.01406 -0.03642 0.03583 0.04336 A20 A21 A22 A23 A24 1 0.02275 -0.03879 -0.00717 -0.02210 -0.00281 A25 A26 A27 A28 A29 1 0.03812 0.04735 -0.01493 -0.00416 0.01796 A30 A31 A32 A33 A34 1 0.03784 0.10164 0.04423 0.00396 -0.02522 A35 A36 A37 A38 A39 1 0.05955 -0.02026 0.00776 0.01249 -0.01540 A40 A41 D1 D2 D3 1 0.00268 0.01281 -0.01241 0.02409 -0.09106 D4 D5 D6 D7 D8 1 -0.05457 -0.13552 -0.09903 -0.19308 0.00152 D9 D10 D11 D12 D13 1 -0.11771 0.07688 -0.18043 0.01416 -0.08060 D14 D15 D16 D17 D18 1 -0.10893 -0.10614 0.21363 -0.05617 0.18059 D19 D20 D21 D22 D23 1 -0.08921 -0.21090 -0.18208 -0.16273 0.05232 D24 D25 D26 D27 D28 1 0.08114 0.10049 0.01136 0.05128 0.03840 D29 D30 D31 D32 D33 1 -0.00231 0.03762 0.02473 -0.03247 0.00746 D34 D35 D36 D37 D38 1 -0.00543 0.17635 -0.02294 0.11999 -0.07930 D39 D40 D41 D42 D43 1 0.13933 -0.05996 0.10335 -0.19434 0.22002 D44 D45 D46 D47 D48 1 -0.07766 -0.04186 -0.16543 0.02291 -0.00506 D49 D50 D51 D52 D53 1 0.11761 0.08964 0.10842 0.10787 -0.20227 D54 D55 D56 D57 D58 1 -0.20282 -0.09426 -0.09383 0.04564 0.06771 RFO step: Lambda0=3.984958242D-08 Lambda=-8.77261105D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00131635 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 -0.00006 0.00000 -0.00019 -0.00019 2.63926 R2 2.63507 -0.00004 0.00000 -0.00001 -0.00001 2.63506 R3 2.07772 -0.00001 0.00000 -0.00002 -0.00002 2.07771 R4 4.98729 0.00011 0.00000 0.00262 0.00262 4.98991 R5 2.63523 -0.00004 0.00000 -0.00004 -0.00004 2.63519 R6 2.07765 0.00001 0.00000 0.00001 0.00001 2.07766 R7 4.99384 -0.00002 0.00000 -0.00121 -0.00121 4.99263 R8 2.81520 -0.00006 0.00000 0.00017 0.00017 2.81536 R9 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R10 2.87617 0.00012 0.00000 0.00014 0.00014 2.87631 R11 2.12403 -0.00001 0.00000 -0.00008 -0.00008 2.12396 R12 2.12818 0.00000 0.00000 -0.00002 -0.00002 2.12816 R13 2.81511 0.00004 0.00000 0.00001 0.00001 2.81512 R14 2.12414 0.00000 0.00000 -0.00002 -0.00002 2.12411 R15 2.12810 0.00000 0.00000 -0.00001 -0.00001 2.12809 R16 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R17 5.22371 -0.00008 0.00000 -0.00803 -0.00803 5.21568 R18 2.66487 0.00000 0.00000 -0.00005 -0.00005 2.66482 R19 2.06466 0.00002 0.00000 0.00001 0.00001 2.06467 R20 2.81206 0.00001 0.00000 0.00014 0.00014 2.81220 R21 2.06461 0.00003 0.00000 0.00011 0.00011 2.06473 R22 2.81216 0.00003 0.00000 -0.00018 -0.00018 2.81198 R23 2.66379 0.00000 0.00000 0.00010 0.00010 2.66388 R24 2.66397 -0.00007 0.00000 -0.00008 -0.00008 2.66390 R25 2.30641 -0.00001 0.00000 -0.00001 -0.00001 2.30640 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06134 0.00007 0.00000 0.00007 0.00007 2.06141 A2 2.10140 -0.00015 0.00000 0.00018 0.00018 2.10158 A3 1.81895 0.00011 0.00000 0.00040 0.00040 1.81935 A4 2.10757 0.00007 0.00000 -0.00023 -0.00023 2.10734 A5 1.14414 -0.00024 0.00000 -0.00087 -0.00087 1.14327 A6 1.60084 0.00015 0.00000 0.00048 0.00048 1.60131 A7 2.06144 0.00003 0.00000 -0.00003 -0.00003 2.06142 A8 2.10165 -0.00004 0.00000 -0.00006 -0.00006 2.10159 A9 2.10761 0.00000 0.00000 0.00006 0.00006 2.10767 A10 2.08863 -0.00002 0.00000 0.00042 0.00042 2.08905 A11 2.10268 0.00001 0.00000 -0.00015 -0.00015 2.10253 A12 2.02211 0.00002 0.00000 0.00024 0.00024 2.02234 A13 1.98127 0.00000 0.00000 -0.00021 -0.00021 1.98105 A14 1.92513 -0.00010 0.00000 0.00004 0.00004 1.92517 A15 1.87277 0.00000 0.00000 0.00005 0.00005 1.87282 A16 1.91967 0.00011 0.00000 0.00023 0.00023 1.91990 A17 1.90529 -0.00002 0.00000 -0.00008 -0.00008 1.90521 A18 1.85474 0.00001 0.00000 -0.00003 -0.00003 1.85471 A19 1.98113 0.00002 0.00000 0.00009 0.00009 1.98122 A20 1.92008 0.00003 0.00000 0.00013 0.00013 1.92021 A21 1.90544 -0.00003 0.00000 -0.00020 -0.00020 1.90524 A22 1.92400 -0.00004 0.00000 -0.00013 -0.00013 1.92387 A23 1.87319 0.00002 0.00000 -0.00007 -0.00007 1.87311 A24 1.85507 0.00000 0.00000 0.00019 0.00019 1.85527 A25 2.08995 -0.00008 0.00000 -0.00038 -0.00038 2.08958 A26 2.10251 0.00003 0.00000 -0.00029 -0.00029 2.10222 A27 2.02148 0.00007 0.00000 0.00025 0.00025 2.02173 A28 2.19967 0.00022 0.00000 -0.00014 -0.00014 2.19953 A29 1.86722 -0.00001 0.00000 -0.00011 -0.00011 1.86710 A30 2.10152 -0.00018 0.00000 -0.00013 -0.00013 2.10138 A31 2.19861 0.00003 0.00000 0.00000 0.00000 2.19861 A32 1.86730 -0.00004 0.00000 0.00014 0.00014 1.86744 A33 2.10116 0.00001 0.00000 0.00054 0.00054 2.10170 A34 1.88348 -0.00003 0.00000 -0.00001 -0.00001 1.88347 A35 1.35634 -0.00003 0.00000 -0.00071 -0.00071 1.35563 A36 1.90329 0.00003 0.00000 -0.00005 -0.00005 1.90324 A37 2.35365 -0.00002 0.00000 0.00008 0.00008 2.35372 A38 2.02625 -0.00002 0.00000 -0.00003 -0.00003 2.02622 A39 1.90333 0.00005 0.00000 0.00002 0.00002 1.90334 A40 2.35369 -0.00002 0.00000 -0.00005 -0.00005 2.35364 A41 2.02616 -0.00003 0.00000 0.00003 0.00003 2.02619 D1 0.00063 -0.00002 0.00000 0.00005 0.00005 0.00068 D2 2.97442 -0.00006 0.00000 -0.00012 -0.00012 2.97430 D3 -2.97048 0.00000 0.00000 -0.00006 -0.00006 -2.97054 D4 0.00331 -0.00005 0.00000 -0.00023 -0.00023 0.00308 D5 -1.21403 0.00020 0.00000 0.00085 0.00085 -1.21319 D6 1.75975 0.00015 0.00000 0.00067 0.00067 1.76043 D7 0.59833 -0.00003 0.00000 0.00057 0.00057 0.59890 D8 -2.95061 0.00004 0.00000 -0.00053 -0.00053 -2.95115 D9 -2.71438 -0.00006 0.00000 0.00072 0.00072 -2.71365 D10 0.01987 0.00000 0.00000 -0.00038 -0.00038 0.01948 D11 2.23225 -0.00005 0.00000 0.00058 0.00058 2.23283 D12 -1.31669 0.00002 0.00000 -0.00052 -0.00052 -1.31721 D13 0.96933 0.00036 0.00000 -0.00083 -0.00083 0.96850 D14 -1.03345 0.00034 0.00000 -0.00069 -0.00069 -1.03414 D15 3.09860 0.00028 0.00000 -0.00041 -0.00041 3.09819 D16 -0.60092 0.00003 0.00000 0.00046 0.00046 -0.60046 D17 2.94935 0.00000 0.00000 -0.00101 -0.00101 2.94834 D18 2.70908 0.00008 0.00000 0.00064 0.00064 2.70972 D19 -0.02384 0.00005 0.00000 -0.00083 -0.00083 -0.02466 D20 0.57667 -0.00004 0.00000 -0.00181 -0.00181 0.57487 D21 2.74004 0.00002 0.00000 -0.00163 -0.00163 2.73841 D22 -1.52996 -0.00002 0.00000 -0.00161 -0.00161 -1.53157 D23 -2.95537 -0.00002 0.00000 -0.00049 -0.00049 -2.95586 D24 -0.79200 0.00005 0.00000 -0.00032 -0.00032 -0.79231 D25 1.22119 0.00001 0.00000 -0.00030 -0.00030 1.22089 D26 -0.00352 0.00002 0.00000 0.00240 0.00240 -0.00112 D27 2.16155 -0.00001 0.00000 0.00239 0.00239 2.16394 D28 -2.09227 -0.00001 0.00000 0.00258 0.00258 -2.08969 D29 -2.16986 0.00006 0.00000 0.00233 0.00233 -2.16753 D30 -0.00479 0.00004 0.00000 0.00232 0.00232 -0.00247 D31 2.02458 0.00004 0.00000 0.00251 0.00251 2.02708 D32 2.08468 0.00000 0.00000 0.00227 0.00227 2.08696 D33 -2.03343 -0.00002 0.00000 0.00226 0.00226 -2.03116 D34 -0.00407 -0.00002 0.00000 0.00245 0.00245 -0.00161 D35 -0.57098 0.00004 0.00000 -0.00186 -0.00186 -0.57284 D36 2.95972 -0.00002 0.00000 -0.00070 -0.00070 2.95903 D37 -2.73392 0.00002 0.00000 -0.00199 -0.00199 -2.73591 D38 0.79678 -0.00003 0.00000 -0.00083 -0.00083 0.79595 D39 1.53605 0.00003 0.00000 -0.00211 -0.00211 1.53393 D40 -1.21644 -0.00003 0.00000 -0.00095 -0.00095 -1.21739 D41 -0.00326 0.00001 0.00000 0.00265 0.00265 -0.00061 D42 -2.64008 0.00001 0.00000 0.00112 0.00112 -2.63896 D43 2.63627 0.00000 0.00000 0.00183 0.00183 2.63810 D44 -0.00054 0.00000 0.00000 0.00030 0.00030 -0.00024 D45 -1.41792 0.00009 0.00000 -0.00042 -0.00042 -1.41834 D46 2.28658 0.00004 0.00000 0.00049 0.00049 2.28708 D47 0.01082 -0.00002 0.00000 0.00026 0.00026 0.01108 D48 -3.12683 -0.00008 0.00000 0.00041 0.00041 -3.12642 D49 2.68426 0.00010 0.00000 -0.00051 -0.00051 2.68375 D50 -0.45339 0.00004 0.00000 -0.00035 -0.00035 -0.45375 D51 -0.00991 0.00003 0.00000 -0.00076 -0.00076 -0.01067 D52 3.12886 0.00001 0.00000 -0.00118 -0.00118 3.12768 D53 -2.68056 0.00002 0.00000 -0.00201 -0.00201 -2.68257 D54 0.45821 0.00000 0.00000 -0.00243 -0.00243 0.45578 D55 0.01668 -0.00004 0.00000 0.00092 0.00092 0.01760 D56 -3.12269 -0.00003 0.00000 0.00125 0.00125 -3.12143 D57 -0.01702 0.00004 0.00000 -0.00074 -0.00074 -0.01775 D58 3.12147 0.00008 0.00000 -0.00086 -0.00086 3.12061 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005059 0.001800 NO RMS Displacement 0.001316 0.001200 NO Predicted change in Energy=-4.186396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299883 -0.639791 -0.353062 2 6 0 -1.303141 0.750739 -0.483472 3 6 0 -0.097702 1.429826 -0.309280 4 6 0 0.895352 0.928359 0.681657 5 6 0 0.899283 -0.587087 0.823528 6 6 0 -0.091596 -1.268924 -0.055364 7 1 0 -0.012467 2.495252 -0.578661 8 1 0 1.925851 1.292640 0.419671 9 1 0 1.931165 -0.988951 0.630716 10 1 0 -0.002239 -2.365684 -0.119469 11 1 0 -2.191242 1.271474 -0.869345 12 1 0 -2.184380 -1.227565 -0.637725 13 1 0 0.647622 -0.859455 1.886856 14 1 0 0.640104 1.392002 1.675716 15 6 0 0.749592 -0.795457 -1.999181 16 6 0 0.745394 0.608416 -2.132152 17 8 0 2.977005 -0.056321 -1.746682 18 1 0 0.042394 -1.486977 -2.463291 19 1 0 0.034206 1.195431 -2.718166 20 6 0 2.153859 1.063915 -1.980485 21 8 0 2.717376 2.145921 -2.016859 22 6 0 2.160946 -1.205608 -1.765827 23 8 0 2.731333 -2.271793 -1.599912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396636 0.000000 3 C 2.393840 1.394483 0.000000 4 C 2.889428 2.494483 1.489827 0.000000 5 C 2.494689 2.889412 2.518963 1.522077 0.000000 6 C 1.394413 2.393775 2.710676 2.518992 1.489696 7 H 3.396590 2.172147 1.102253 2.206284 3.506884 8 H 3.838850 3.396426 2.155217 1.123951 2.179522 9 H 3.395497 3.837795 3.293991 2.179812 1.124033 10 H 2.171901 3.396607 3.801453 3.506878 2.205763 11 H 2.171176 1.099449 2.172938 3.471369 3.983895 12 H 1.099476 2.171190 3.394676 3.984160 3.471952 13 H 2.976283 3.466505 3.258732 2.170289 1.126137 14 H 3.465209 2.974813 2.118018 1.126175 2.170298 15 C 2.633303 2.983590 2.919856 3.190561 2.834345 16 C 2.984349 2.633419 2.169882 2.835908 3.192014 17 O 4.535899 4.535051 3.705210 3.346595 3.347330 18 H 2.640548 3.276816 3.628654 4.056117 3.513863 19 H 3.277430 2.641989 2.423855 3.517342 4.058242 20 C 4.180843 3.780208 2.827781 2.947748 3.487443 21 O 5.163988 4.523534 3.369463 3.476236 4.340805 22 C 3.780660 4.179908 3.764112 3.485071 2.946034 23 O 4.524241 5.163246 4.834372 4.337897 3.473859 6 7 8 9 10 6 C 0.000000 7 H 3.801200 0.000000 8 H 3.295052 2.489983 0.000000 9 H 2.154218 4.168928 2.291337 0.000000 10 H 1.102260 4.882587 4.170316 2.489221 0.000000 11 H 3.394805 2.515789 4.314217 4.934972 4.310797 12 H 2.172694 4.310459 4.935942 4.313189 2.515084 13 H 2.118095 4.215276 2.901381 1.800594 2.591599 14 H 3.257691 2.593304 1.800185 2.903067 4.213728 15 C 2.170299 3.664338 3.405082 2.889622 2.562066 16 C 2.921987 2.558874 2.893690 3.404567 3.668122 17 O 3.707732 4.100211 2.760019 2.759638 4.105712 18 H 2.421490 4.406017 4.425511 3.659012 2.503521 19 H 3.630343 2.503836 3.665214 4.425493 4.408639 20 C 3.767002 2.950730 2.421787 3.328997 4.458059 21 O 4.837247 3.105235 2.700236 4.177942 5.599194 22 C 2.829071 4.453027 3.327599 2.417263 2.955612 23 O 3.370505 5.594292 4.175248 2.694745 3.110135 11 12 13 14 15 11 H 0.000000 12 H 2.509759 0.000000 13 H 4.494069 3.811726 0.000000 14 H 3.808988 4.493535 2.261348 0.000000 15 C 3.767922 3.263200 3.887902 4.278065 0.000000 16 C 3.264684 3.766658 4.279794 3.889082 1.410163 17 O 5.407730 5.407541 4.390176 4.389938 2.360392 18 H 3.890867 2.891109 4.436650 5.077121 1.092578 19 H 2.894226 3.888608 5.079869 4.439815 2.234357 20 C 4.489724 5.086669 4.574323 3.970756 2.330146 21 O 5.116247 6.108161 5.343702 4.303320 3.538954 22 C 5.087353 4.489427 3.968887 4.572172 1.488153 23 O 6.109027 5.116684 4.300476 5.341008 2.503254 16 17 18 19 20 16 C 0.000000 17 O 2.360201 0.000000 18 H 2.234845 3.342491 0.000000 19 H 1.092606 3.342264 2.694502 0.000000 20 C 1.488038 1.409666 3.346406 2.248199 0.000000 21 O 2.503183 2.233891 4.533517 2.931666 1.220497 22 C 2.329950 1.409674 2.248085 3.345888 2.279663 23 O 3.538762 2.233878 2.931169 4.532839 3.406649 21 22 23 21 O 0.000000 22 C 3.406667 0.000000 23 O 4.437368 1.220499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306117 0.695078 -0.666232 2 6 0 2.304028 -0.701555 -0.664520 3 6 0 1.368141 -1.356217 0.135553 4 6 0 0.967008 -0.759896 1.440574 5 6 0 0.968829 0.762179 1.438674 6 6 0 1.372785 1.354454 0.132832 7 1 0 1.207180 -2.441826 0.033051 8 1 0 -0.043346 -1.142754 1.750204 9 1 0 -0.041326 1.148576 1.744838 10 1 0 1.217116 2.440750 0.029368 11 1 0 2.910733 -1.259916 -1.391796 12 1 0 2.912264 1.249838 -1.396762 13 1 0 1.696962 1.131918 2.214109 14 1 0 1.695539 -1.129429 2.215789 15 6 0 -0.291282 0.704494 -1.099495 16 6 0 -0.293241 -0.705667 -1.099349 17 8 0 -2.076418 0.001716 0.275582 18 1 0 0.068209 1.346479 -1.907176 19 1 0 0.064218 -1.348021 -1.907676 20 6 0 -1.426458 -1.138977 -0.237770 21 8 0 -1.889240 -2.217233 0.098100 22 6 0 -1.423702 1.140684 -0.238123 23 8 0 -1.884454 2.220132 0.096717 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197997 0.8807498 0.6754795 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7172119173 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518523 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390425 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276815 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.411712 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373693 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.636D-03 DiagD=F ESCF= -1.374052 Diff=-0.359D-03 RMSDP= 0.116D-03. It= 7 PL= 0.525D-04 DiagD=F ESCF= -1.374264 Diff=-0.212D-03 RMSDP= 0.158D-04. It= 8 PL= 0.232D-04 DiagD=F ESCF= -1.374171 Diff= 0.928D-04 RMSDP= 0.114D-04. It= 9 PL= 0.173D-04 DiagD=F ESCF= -1.374173 Diff=-0.205D-05 RMSDP= 0.171D-04. It= 10 PL= 0.831D-05 DiagD=F ESCF= -1.374176 Diff=-0.330D-05 RMSDP= 0.429D-05. It= 11 PL= 0.758D-05 DiagD=F ESCF= -1.374175 Diff= 0.106D-05 RMSDP= 0.325D-05. 3-point extrapolation. It= 12 PL= 0.554D-05 DiagD=F ESCF= -1.374175 Diff=-0.166D-06 RMSDP= 0.926D-05. It= 13 PL= 0.230D-04 DiagD=F ESCF= -1.374175 Diff=-0.593D-07 RMSDP= 0.368D-05. It= 14 PL= 0.575D-05 DiagD=F ESCF= -1.374175 Diff= 0.122D-06 RMSDP= 0.279D-05. It= 15 PL= 0.453D-05 DiagD=F ESCF= -1.374175 Diff=-0.122D-06 RMSDP= 0.929D-05. It= 16 PL= 0.707D-06 DiagD=F ESCF= -1.374176 Diff=-0.758D-06 RMSDP= 0.136D-06. It= 17 PL= 0.392D-06 DiagD=F ESCF= -1.374176 Diff= 0.592D-06 RMSDP= 0.100D-06. It= 18 PL= 0.188D-06 DiagD=F ESCF= -1.374176 Diff=-0.186D-09 RMSDP= 0.102D-06. It= 19 PL= 0.882D-07 DiagD=F ESCF= -1.374176 Diff=-0.136D-09 RMSDP= 0.441D-07. Energy= -0.050501013005 NIter= 20. Dipole moment= 2.075915 -0.002016 -0.698528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015534 -0.000028352 -0.000014566 2 6 -0.000050208 0.000080734 0.000093418 3 6 0.000036842 0.000061529 -0.000028698 4 6 -0.000044904 -0.000037567 -0.000031853 5 6 -0.000000474 0.000019048 -0.000031059 6 6 -0.000057557 -0.000044484 0.000080807 7 1 0.000008125 0.000011118 0.000053500 8 1 -0.000017739 0.000040195 -0.000153591 9 1 -0.000001629 -0.000005375 0.000009567 10 1 0.000062355 0.000008313 -0.000097232 11 1 -0.000003451 -0.000008862 -0.000042349 12 1 -0.000053550 0.000029217 0.000088844 13 1 0.000010721 0.000002281 0.000005839 14 1 -0.000018705 -0.000002186 -0.000002922 15 6 0.000111280 -0.000140732 0.000034645 16 6 -0.000092703 -0.000011141 0.000089872 17 8 -0.000003440 -0.000007034 -0.000024789 18 1 0.000045235 0.000052974 -0.000113950 19 1 0.000038634 -0.000006437 0.000000616 20 6 0.000035034 -0.000040895 0.000042948 21 8 -0.000010683 -0.000000948 0.000043588 22 6 -0.000005522 0.000024235 -0.000069624 23 8 -0.000003193 0.000004369 0.000066987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153591 RMS 0.000051874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000345445 RMS 0.000075608 Search for a saddle point. Step number 47 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Eigenvalues --- -0.10503 0.00153 0.00938 0.01212 0.01334 Eigenvalues --- 0.01768 0.01873 0.02340 0.02677 0.02777 Eigenvalues --- 0.02926 0.03079 0.03415 0.03986 0.04322 Eigenvalues --- 0.04706 0.05127 0.06354 0.06521 0.07596 Eigenvalues --- 0.08481 0.08934 0.09269 0.09710 0.10454 Eigenvalues --- 0.10721 0.10961 0.11707 0.12600 0.13613 Eigenvalues --- 0.14982 0.17138 0.20206 0.20832 0.21429 Eigenvalues --- 0.23474 0.28109 0.29357 0.31349 0.32020 Eigenvalues --- 0.32529 0.32988 0.34105 0.35059 0.35792 Eigenvalues --- 0.36001 0.37061 0.37299 0.38545 0.39292 Eigenvalues --- 0.40973 0.42611 0.43281 0.48068 0.54996 Eigenvalues --- 0.62474 0.64259 0.72842 0.81064 0.96249 Eigenvalues --- 1.19170 1.20507 2.617571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.17243 -0.14180 -0.00667 0.19106 -0.15087 R6 R7 R8 R9 R10 1 0.00668 0.16748 -0.04254 -0.00967 0.02369 R11 R12 R13 R14 R15 1 -0.00486 0.00140 -0.01211 -0.00604 0.00337 R16 R17 R18 R19 R20 1 -0.00121 0.08069 -0.20480 -0.04333 0.02260 R21 R22 R23 R24 R25 1 0.00280 -0.00435 0.00673 -0.00005 -0.00363 R26 A1 A2 A3 A4 1 -0.00650 0.00319 -0.01574 -0.03971 0.02416 A5 A6 A7 A8 A9 1 0.12537 -0.01123 0.06313 -0.04703 -0.01076 A10 A11 A12 A13 A14 1 0.03927 0.03991 0.01345 0.02897 -0.01441 A15 A16 A17 A18 A19 1 -0.02851 0.01383 -0.03560 0.03479 0.04339 A20 A21 A22 A23 A24 1 0.02306 -0.03859 -0.00690 -0.02239 -0.00338 A25 A26 A27 A28 A29 1 0.03905 0.04973 -0.01523 0.00009 0.01866 A30 A31 A32 A33 A34 1 0.03721 0.10168 0.04312 0.00169 -0.02467 A35 A36 A37 A38 A39 1 0.06406 -0.02005 0.00684 0.01322 -0.01552 A40 A41 D1 D2 D3 1 0.00333 0.01228 -0.01160 0.02313 -0.09027 D4 D5 D6 D7 D8 1 -0.05554 -0.13537 -0.10064 -0.19514 0.00711 D9 D10 D11 D12 D13 1 -0.12027 0.08199 -0.18104 0.02121 -0.08537 D14 D15 D16 D17 D18 1 -0.11287 -0.11320 0.21662 -0.04634 0.18537 D19 D20 D21 D22 D23 1 -0.07759 -0.21589 -0.18740 -0.16950 0.04105 D24 D25 D26 D27 D28 1 0.06954 0.08744 0.01450 0.05505 0.04175 D29 D30 D31 D32 D33 1 0.00149 0.04204 0.02874 -0.02776 0.01279 D34 D35 D36 D37 D38 1 -0.00051 0.17602 -0.03128 0.11903 -0.08828 D39 D40 D41 D42 D43 1 0.13907 -0.06824 0.09266 -0.19857 0.21745 D44 D45 D46 D47 D48 1 -0.07378 -0.03414 -0.16739 0.01587 -0.01557 D49 D50 D51 D52 D53 1 0.11977 0.08834 0.10890 0.11110 -0.19656 D54 D55 D56 D57 D58 1 -0.19436 -0.09918 -0.10091 0.05297 0.07777 RFO step: Lambda0=5.808029752D-11 Lambda=-8.81968023D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089557 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63926 0.00010 0.00000 0.00011 0.00011 2.63937 R2 2.63506 -0.00001 0.00000 0.00007 0.00007 2.63513 R3 2.07771 0.00000 0.00000 0.00000 0.00000 2.07771 R4 4.98991 0.00011 0.00000 0.00310 0.00310 4.99301 R5 2.63519 -0.00007 0.00000 -0.00006 -0.00006 2.63513 R6 2.07766 0.00001 0.00000 0.00000 0.00000 2.07766 R7 4.99263 -0.00001 0.00000 0.00184 0.00184 4.99448 R8 2.81536 -0.00015 0.00000 -0.00012 -0.00012 2.81524 R9 2.08296 0.00000 0.00000 -0.00004 -0.00004 2.08291 R10 2.87631 0.00008 0.00000 -0.00002 -0.00002 2.87629 R11 2.12396 0.00001 0.00000 0.00004 0.00004 2.12399 R12 2.12816 0.00000 0.00000 0.00001 0.00001 2.12818 R13 2.81512 0.00004 0.00000 0.00008 0.00008 2.81520 R14 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12410 R15 2.12809 0.00000 0.00000 0.00001 0.00001 2.12810 R16 2.08297 0.00000 0.00000 0.00000 0.00000 2.08297 R17 5.21568 -0.00006 0.00000 0.00079 0.00079 5.21647 R18 2.66482 -0.00004 0.00000 -0.00003 -0.00003 2.66479 R19 2.06467 -0.00001 0.00000 0.00003 0.00003 2.06470 R20 2.81220 0.00000 0.00000 0.00007 0.00007 2.81227 R21 2.06473 -0.00003 0.00000 -0.00010 -0.00010 2.06462 R22 2.81198 0.00004 0.00000 -0.00003 -0.00003 2.81196 R23 2.66388 -0.00002 0.00000 0.00001 0.00001 2.66389 R24 2.66390 -0.00005 0.00000 -0.00001 -0.00001 2.66388 R25 2.30640 -0.00001 0.00000 0.00001 0.00001 2.30641 R26 2.30641 0.00000 0.00000 -0.00001 -0.00001 2.30640 A1 2.06141 0.00003 0.00000 0.00000 0.00000 2.06141 A2 2.10158 -0.00014 0.00000 -0.00002 -0.00002 2.10155 A3 1.81935 0.00014 0.00000 -0.00012 -0.00012 1.81923 A4 2.10734 0.00010 0.00000 0.00009 0.00009 2.10743 A5 1.14327 -0.00023 0.00000 -0.00034 -0.00034 1.14294 A6 1.60131 0.00013 0.00000 0.00079 0.00079 1.60210 A7 2.06142 0.00005 0.00000 -0.00004 -0.00004 2.06138 A8 2.10159 -0.00003 0.00000 0.00004 0.00004 2.10163 A9 2.10767 -0.00002 0.00000 0.00003 0.00003 2.10770 A10 2.08905 -0.00005 0.00000 -0.00027 -0.00027 2.08878 A11 2.10253 0.00005 0.00000 0.00032 0.00032 2.10285 A12 2.02234 0.00000 0.00000 0.00008 0.00008 2.02242 A13 1.98105 0.00007 0.00000 0.00009 0.00009 1.98114 A14 1.92517 -0.00012 0.00000 -0.00017 -0.00017 1.92501 A15 1.87282 -0.00002 0.00000 -0.00007 -0.00007 1.87275 A16 1.91990 0.00007 0.00000 0.00005 0.00005 1.91995 A17 1.90521 -0.00003 0.00000 -0.00013 -0.00013 1.90508 A18 1.85471 0.00002 0.00000 0.00023 0.00023 1.85495 A19 1.98122 0.00001 0.00000 -0.00006 -0.00006 1.98116 A20 1.92021 0.00001 0.00000 -0.00004 -0.00004 1.92016 A21 1.90524 -0.00002 0.00000 0.00003 0.00003 1.90526 A22 1.92387 -0.00001 0.00000 0.00021 0.00021 1.92408 A23 1.87311 0.00001 0.00000 -0.00002 -0.00002 1.87309 A24 1.85527 0.00000 0.00000 -0.00011 -0.00011 1.85516 A25 2.08958 -0.00009 0.00000 -0.00017 -0.00017 2.08940 A26 2.10222 0.00007 0.00000 0.00009 0.00009 2.10231 A27 2.02173 0.00004 0.00000 -0.00009 -0.00009 2.02164 A28 2.19953 0.00018 0.00000 -0.00035 -0.00035 2.19917 A29 1.86710 0.00000 0.00000 -0.00003 -0.00003 1.86708 A30 2.10138 -0.00015 0.00000 -0.00011 -0.00011 2.10127 A31 2.19861 0.00004 0.00000 0.00034 0.00034 2.19896 A32 1.86744 -0.00003 0.00000 0.00001 0.00001 1.86746 A33 2.10170 -0.00001 0.00000 -0.00009 -0.00009 2.10161 A34 1.88347 -0.00003 0.00000 -0.00003 -0.00003 1.88344 A35 1.35563 -0.00005 0.00000 -0.00092 -0.00092 1.35471 A36 1.90324 0.00003 0.00000 0.00002 0.00002 1.90326 A37 2.35372 -0.00002 0.00000 0.00001 0.00001 2.35373 A38 2.02622 -0.00001 0.00000 -0.00003 -0.00003 2.02619 A39 1.90334 0.00004 0.00000 0.00001 0.00001 1.90335 A40 2.35364 -0.00001 0.00000 -0.00004 -0.00004 2.35360 A41 2.02619 -0.00002 0.00000 0.00003 0.00003 2.02622 D1 0.00068 -0.00002 0.00000 -0.00038 -0.00038 0.00030 D2 2.97430 -0.00004 0.00000 -0.00017 -0.00017 2.97413 D3 -2.97054 -0.00002 0.00000 -0.00082 -0.00082 -2.97136 D4 0.00308 -0.00004 0.00000 -0.00060 -0.00060 0.00247 D5 -1.21319 0.00017 0.00000 0.00005 0.00005 -1.21313 D6 1.76043 0.00015 0.00000 0.00027 0.00027 1.76070 D7 0.59890 -0.00004 0.00000 0.00047 0.00047 0.59937 D8 -2.95115 0.00003 0.00000 -0.00004 -0.00004 -2.95119 D9 -2.71365 -0.00007 0.00000 0.00090 0.00090 -2.71276 D10 0.01948 0.00001 0.00000 0.00039 0.00039 0.01987 D11 2.23283 -0.00001 0.00000 0.00016 0.00016 2.23299 D12 -1.31721 0.00007 0.00000 -0.00035 -0.00035 -1.31756 D13 0.96850 0.00031 0.00000 0.00102 0.00102 0.96953 D14 -1.03414 0.00035 0.00000 0.00100 0.00100 -1.03313 D15 3.09819 0.00024 0.00000 0.00123 0.00123 3.09942 D16 -0.60046 0.00004 0.00000 -0.00033 -0.00033 -0.60079 D17 2.94834 0.00004 0.00000 -0.00070 -0.00070 2.94763 D18 2.70972 0.00007 0.00000 -0.00055 -0.00055 2.70918 D19 -0.02466 0.00006 0.00000 -0.00092 -0.00092 -0.02559 D20 0.57487 -0.00003 0.00000 0.00098 0.00098 0.57585 D21 2.73841 0.00002 0.00000 0.00098 0.00098 2.73939 D22 -1.53157 -0.00003 0.00000 0.00113 0.00113 -1.53044 D23 -2.95586 -0.00002 0.00000 0.00140 0.00140 -2.95446 D24 -0.79231 0.00003 0.00000 0.00140 0.00140 -0.79091 D25 1.22089 -0.00001 0.00000 0.00155 0.00155 1.22244 D26 -0.00112 0.00000 0.00000 -0.00084 -0.00084 -0.00196 D27 2.16394 -0.00001 0.00000 -0.00065 -0.00065 2.16329 D28 -2.08969 -0.00002 0.00000 -0.00079 -0.00079 -2.09048 D29 -2.16753 0.00005 0.00000 -0.00072 -0.00072 -2.16826 D30 -0.00247 0.00004 0.00000 -0.00053 -0.00053 -0.00300 D31 2.02708 0.00003 0.00000 -0.00067 -0.00067 2.02641 D32 2.08696 0.00000 0.00000 -0.00096 -0.00096 2.08600 D33 -2.03116 -0.00001 0.00000 -0.00076 -0.00076 -2.03193 D34 -0.00161 -0.00002 0.00000 -0.00091 -0.00091 -0.00252 D35 -0.57284 0.00005 0.00000 0.00021 0.00021 -0.57263 D36 2.95903 -0.00003 0.00000 0.00065 0.00065 2.95968 D37 -2.73591 0.00004 0.00000 0.00015 0.00015 -2.73576 D38 0.79595 -0.00004 0.00000 0.00060 0.00060 0.79655 D39 1.53393 0.00005 0.00000 0.00019 0.00019 1.53412 D40 -1.21739 -0.00003 0.00000 0.00063 0.00063 -1.21675 D41 -0.00061 -0.00002 0.00000 0.00114 0.00114 0.00053 D42 -2.63896 -0.00001 0.00000 0.00064 0.00064 -2.63832 D43 2.63810 -0.00001 0.00000 0.00013 0.00013 2.63823 D44 -0.00024 0.00000 0.00000 -0.00037 -0.00037 -0.00061 D45 -1.41834 0.00008 0.00000 -0.00095 -0.00095 -1.41929 D46 2.28708 0.00002 0.00000 0.00017 0.00017 2.28725 D47 0.01108 -0.00002 0.00000 0.00074 0.00074 0.01182 D48 -3.12642 -0.00008 0.00000 0.00084 0.00084 -3.12558 D49 2.68375 0.00010 0.00000 -0.00028 -0.00028 2.68347 D50 -0.45375 0.00004 0.00000 -0.00018 -0.00018 -0.45393 D51 -0.01067 0.00002 0.00000 -0.00012 -0.00012 -0.01079 D52 3.12768 0.00003 0.00000 -0.00043 -0.00043 3.12725 D53 -2.68257 0.00001 0.00000 -0.00073 -0.00073 -2.68331 D54 0.45578 0.00002 0.00000 -0.00105 -0.00105 0.45473 D55 0.01760 -0.00004 0.00000 0.00059 0.00059 0.01819 D56 -3.12143 -0.00004 0.00000 0.00083 0.00083 -3.12060 D57 -0.01775 0.00004 0.00000 -0.00082 -0.00082 -0.01857 D58 3.12061 0.00008 0.00000 -0.00090 -0.00090 3.11971 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-4.409662D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299976 -0.639717 -0.352629 2 6 0 -1.303590 0.750870 -0.483059 3 6 0 -0.098240 1.430164 -0.309337 4 6 0 0.894821 0.928845 0.681574 5 6 0 0.899732 -0.586645 0.822812 6 6 0 -0.091313 -1.268639 -0.055844 7 1 0 -0.012785 2.495409 -0.579269 8 1 0 1.925114 1.293972 0.419876 9 1 0 1.931792 -0.987750 0.629423 10 1 0 -0.001715 -2.365380 -0.119937 11 1 0 -2.192009 1.271460 -0.868398 12 1 0 -2.184745 -1.227598 -0.636224 13 1 0 0.648802 -0.859636 1.886158 14 1 0 0.638879 1.391773 1.675796 15 6 0 0.749575 -0.795802 -1.999441 16 6 0 0.745768 0.608071 -2.132239 17 8 0 2.976995 -0.057142 -1.745314 18 1 0 0.042658 -1.486863 -2.464697 19 1 0 0.035019 1.195635 -2.718136 20 6 0 2.154219 1.063258 -1.979650 21 8 0 2.718047 2.145111 -2.015911 22 6 0 2.160812 -1.206310 -1.765776 23 8 0 2.730974 -2.272722 -1.600569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396695 0.000000 3 C 2.393836 1.394449 0.000000 4 C 2.889134 2.494204 1.489763 0.000000 5 C 2.494633 2.889441 2.518973 1.522065 0.000000 6 C 1.394451 2.393856 2.710691 2.518965 1.489739 7 H 3.396651 2.172291 1.102231 2.206263 3.506790 8 H 3.838896 3.396289 2.155055 1.123969 2.179560 9 H 3.395567 3.837722 3.293723 2.179763 1.124025 10 H 2.171990 3.396726 3.801492 3.506867 2.205738 11 H 2.171252 1.099450 2.172926 3.471069 3.983919 12 H 1.099476 2.171228 3.394711 3.983788 3.471831 13 H 2.976284 3.466807 3.259057 2.170303 1.126142 14 H 3.464190 2.973986 2.117916 1.126182 2.170199 15 C 2.633821 2.984476 2.920645 3.191135 2.833973 16 C 2.984804 2.634398 2.170520 2.835958 3.191140 17 O 4.535575 4.535369 3.705560 3.346252 3.345244 18 H 2.642187 3.278219 3.629666 4.057197 3.514638 19 H 3.278163 2.642964 2.423855 3.516882 4.057408 20 C 4.180763 3.780716 2.828097 2.947246 3.485643 21 O 5.163941 4.524059 3.369721 3.475612 4.339021 22 C 3.780882 4.180670 3.765040 3.485849 2.945351 23 O 4.524668 5.164169 4.835607 4.339316 3.474057 6 7 8 9 10 6 C 0.000000 7 H 3.801079 0.000000 8 H 3.295340 2.489417 0.000000 9 H 2.154400 4.168299 2.291334 0.000000 10 H 1.102259 4.882457 4.170722 2.489549 0.000000 11 H 3.394889 2.516081 4.314031 4.934900 4.310938 12 H 2.172783 4.310619 4.936052 4.313383 2.515298 13 H 2.118118 4.215727 2.901204 1.800516 2.591303 14 H 3.257230 2.593838 1.800361 2.903214 4.213219 15 C 2.169847 3.664718 3.406192 2.888841 2.561356 16 C 2.921329 2.559134 2.893892 3.402951 3.667356 17 O 3.706284 4.100484 2.760437 2.756421 4.103964 18 H 2.422425 4.406405 4.426900 3.659442 2.504328 19 H 3.629932 2.503288 3.664594 4.423920 4.408266 20 C 3.765792 2.950937 2.421454 3.326164 4.456696 21 O 4.836120 3.105495 2.699304 4.175022 5.597888 22 C 2.828395 4.453656 3.329270 2.416029 2.954446 23 O 3.370409 5.595207 4.177668 2.694941 3.109412 11 12 13 14 15 11 H 0.000000 12 H 2.509830 0.000000 13 H 4.494370 3.811404 0.000000 14 H 3.808061 4.492148 2.261238 0.000000 15 C 3.769052 3.264207 3.887429 4.278446 0.000000 16 C 3.266177 3.767711 4.279145 3.889311 1.410145 17 O 5.408583 5.407736 4.387717 4.389776 2.360423 18 H 3.892332 2.893416 4.437427 5.077962 1.092594 19 H 2.896020 3.890214 5.079408 4.439567 2.234487 20 C 4.490871 5.087182 4.572556 3.970700 2.330133 21 O 5.117490 6.108688 5.341949 4.303389 3.538944 22 C 5.088388 4.490012 3.967742 4.572826 1.488189 23 O 6.110078 5.117278 4.299943 5.342279 2.503264 16 17 18 19 20 16 C 0.000000 17 O 2.360210 0.000000 18 H 2.234646 3.342446 0.000000 19 H 1.092552 3.342313 2.694454 0.000000 20 C 1.488023 1.409671 3.346204 2.248087 0.000000 21 O 2.503180 2.233875 4.533249 2.931427 1.220501 22 C 2.329941 1.409667 2.248061 3.345942 2.279633 23 O 3.538740 2.233892 2.931098 4.532839 3.406628 21 22 23 21 O 0.000000 22 C 3.406626 0.000000 23 O 4.437333 1.220496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.305750 0.697706 -0.665116 2 6 0 2.305443 -0.698989 -0.664503 3 6 0 1.369961 -1.355415 0.134538 4 6 0 0.967946 -0.760522 1.439866 5 6 0 0.966989 0.761542 1.438889 6 6 0 1.370807 1.355276 0.133618 7 1 0 1.209701 -2.440998 0.030912 8 1 0 -0.041701 -1.145468 1.749281 9 1 0 -0.044035 1.145861 1.744769 10 1 0 1.213804 2.441457 0.030965 11 1 0 2.913404 -1.256038 -1.391738 12 1 0 2.912196 1.253790 -1.394390 13 1 0 1.693934 1.132172 2.215021 14 1 0 1.697381 -1.129063 2.214714 15 6 0 -0.292002 0.705005 -1.099446 16 6 0 -0.292722 -0.705141 -1.099879 17 8 0 -2.075874 0.000065 0.276220 18 1 0 0.066170 1.347333 -1.907460 19 1 0 0.065263 -1.347120 -1.908197 20 6 0 -1.425186 -1.139817 -0.238023 21 8 0 -1.887110 -2.218617 0.097295 22 6 0 -1.424802 1.139816 -0.237815 23 8 0 -1.886919 2.218716 0.096902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198908 0.8807611 0.6754637 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7211865192 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518495 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390456 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276841 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.354D-02 DiagD=F ESCF= -1.411728 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373711 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.637D-03 DiagD=F ESCF= -1.374068 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.525D-04 DiagD=F ESCF= -1.374279 Diff=-0.211D-03 RMSDP= 0.155D-04. It= 8 PL= 0.232D-04 DiagD=F ESCF= -1.374187 Diff= 0.924D-04 RMSDP= 0.111D-04. It= 9 PL= 0.172D-04 DiagD=F ESCF= -1.374189 Diff=-0.196D-05 RMSDP= 0.166D-04. It= 10 PL= 0.821D-05 DiagD=F ESCF= -1.374192 Diff=-0.311D-05 RMSDP= 0.422D-05. It= 11 PL= 0.752D-05 DiagD=F ESCF= -1.374191 Diff= 0.975D-06 RMSDP= 0.320D-05. 3-point extrapolation. It= 12 PL= 0.548D-05 DiagD=F ESCF= -1.374191 Diff=-0.160D-06 RMSDP= 0.911D-05. It= 13 PL= 0.227D-04 DiagD=F ESCF= -1.374191 Diff=-0.572D-07 RMSDP= 0.362D-05. It= 14 PL= 0.569D-05 DiagD=F ESCF= -1.374191 Diff= 0.117D-06 RMSDP= 0.274D-05. It= 15 PL= 0.450D-05 DiagD=F ESCF= -1.374191 Diff=-0.118D-06 RMSDP= 0.913D-05. It= 16 PL= 0.747D-06 DiagD=F ESCF= -1.374192 Diff=-0.731D-06 RMSDP= 0.132D-06. It= 17 PL= 0.400D-06 DiagD=F ESCF= -1.374191 Diff= 0.571D-06 RMSDP= 0.975D-07. Energy= -0.050501580455 NIter= 18. Dipole moment= 2.075808 0.000052 -0.698734 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024746 0.000023516 -0.000021650 2 6 -0.000046111 0.000022518 0.000058632 3 6 0.000040240 0.000023974 -0.000060253 4 6 0.000006655 -0.000024713 -0.000008170 5 6 -0.000014730 0.000013378 -0.000026959 6 6 -0.000047259 -0.000051185 0.000077643 7 1 -0.000013195 0.000018034 0.000060440 8 1 -0.000019894 0.000032418 -0.000123087 9 1 -0.000005128 -0.000014350 0.000008245 10 1 0.000048397 0.000005298 -0.000095240 11 1 -0.000001222 -0.000017903 -0.000050724 12 1 -0.000038997 0.000027253 0.000067710 13 1 0.000006112 0.000007823 0.000003676 14 1 -0.000000971 0.000009706 -0.000005143 15 6 0.000083363 -0.000107302 0.000003948 16 6 -0.000071951 0.000030485 0.000141074 17 8 -0.000001734 -0.000023182 -0.000050906 18 1 0.000024827 0.000038855 -0.000056036 19 1 0.000009330 -0.000012701 -0.000017632 20 6 0.000032689 -0.000030722 0.000024759 21 8 -0.000012804 0.000002643 0.000056018 22 6 0.000002335 0.000020586 -0.000059312 23 8 -0.000004696 0.000005571 0.000072969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141074 RMS 0.000044628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263164 RMS 0.000060499 Search for a saddle point. Step number 48 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Eigenvalues --- -0.10516 0.00180 0.00962 0.01105 0.01319 Eigenvalues --- 0.01716 0.01839 0.02336 0.02619 0.02777 Eigenvalues --- 0.02922 0.03076 0.03420 0.03987 0.04328 Eigenvalues --- 0.04697 0.05106 0.06344 0.06528 0.07599 Eigenvalues --- 0.08483 0.08934 0.09279 0.09713 0.10451 Eigenvalues --- 0.10726 0.10943 0.11716 0.12594 0.13621 Eigenvalues --- 0.14979 0.17136 0.20207 0.20817 0.21416 Eigenvalues --- 0.23451 0.28104 0.29357 0.31351 0.32024 Eigenvalues --- 0.32525 0.32998 0.34104 0.35048 0.35791 Eigenvalues --- 0.35998 0.37061 0.37298 0.38550 0.39272 Eigenvalues --- 0.40971 0.42602 0.43272 0.48042 0.54994 Eigenvalues --- 0.62447 0.64219 0.72830 0.81001 0.96227 Eigenvalues --- 1.19169 1.20505 2.598641000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17248 0.14214 0.00671 -0.16439 0.15015 R6 R7 R8 R9 R10 1 -0.00675 -0.15687 0.04244 0.00943 -0.02331 R11 R12 R13 R14 R15 1 0.00457 -0.00134 0.01241 0.00589 -0.00336 R16 R17 R18 R19 R20 1 0.00116 -0.07597 0.20436 0.04408 -0.02167 R21 R22 R23 R24 R25 1 -0.00285 0.00359 -0.00623 -0.00027 0.00363 R26 A1 A2 A3 A4 1 0.00646 -0.00310 0.01657 0.03894 -0.02429 A5 A6 A7 A8 A9 1 -0.12855 0.01876 -0.06361 0.04689 0.01134 A10 A11 A12 A13 A14 1 -0.04059 -0.03824 -0.01221 -0.02931 0.01427 A15 A16 A17 A18 A19 1 0.02826 -0.01286 0.03451 -0.03392 -0.04369 A20 A21 A22 A23 A24 1 -0.02277 0.03799 0.00780 0.02186 0.00362 A25 A26 A27 A28 A29 1 -0.04109 -0.04957 0.01553 -0.00238 -0.01928 A30 A31 A32 A33 A34 1 -0.03902 -0.10011 -0.04246 -0.00083 0.02438 A35 A36 A37 A38 A39 1 -0.07201 0.02000 -0.00640 -0.01361 0.01573 A40 A41 D1 D2 D3 1 -0.00396 -0.01188 0.00937 -0.02566 0.08302 D4 D5 D6 D7 D8 1 0.04799 0.13711 0.10207 0.20007 -0.00622 D9 D10 D11 D12 D13 1 0.13032 -0.07597 0.18339 -0.02290 0.09060 D14 D15 D16 D17 D18 1 0.11791 0.12161 -0.21933 0.03915 -0.18769 D19 D20 D21 D22 D23 1 0.07078 0.22057 0.19302 0.17594 -0.03191 D24 D25 D26 D27 D28 1 -0.05946 -0.07655 -0.01618 -0.05556 -0.04215 D29 D30 D31 D32 D33 1 -0.00349 -0.04286 -0.02946 0.02478 -0.01460 D34 D35 D36 D37 D38 1 -0.00119 -0.17851 0.03264 -0.12235 0.08880 D39 D40 D41 D42 D43 1 -0.14286 0.06830 -0.07816 0.20711 -0.21260 D44 D45 D46 D47 D48 1 0.07267 0.02550 0.16928 -0.01341 0.01903 D49 D50 D51 D52 D53 1 -0.12650 -0.09407 -0.10948 -0.11473 0.19005 D54 D55 D56 D57 D58 1 0.18480 0.10130 0.10544 -0.05581 -0.08141 RFO step: Lambda0=1.469741861D-08 Lambda=-4.66361279D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051714 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63937 0.00001 0.00000 0.00004 0.00004 2.63941 R2 2.63513 -0.00001 0.00000 -0.00003 -0.00003 2.63510 R3 2.07771 0.00000 0.00000 -0.00001 -0.00001 2.07770 R4 4.99301 0.00005 0.00000 0.00195 0.00195 4.99496 R5 2.63513 -0.00004 0.00000 -0.00004 -0.00004 2.63509 R6 2.07766 0.00001 0.00000 0.00001 0.00001 2.07767 R7 4.99448 -0.00004 0.00000 0.00109 0.00109 4.99557 R8 2.81524 -0.00009 0.00000 0.00001 0.00001 2.81526 R9 2.08291 0.00000 0.00000 -0.00001 -0.00001 2.08290 R10 2.87629 0.00008 0.00000 0.00004 0.00004 2.87632 R11 2.12399 0.00000 0.00000 -0.00003 -0.00003 2.12397 R12 2.12818 0.00000 0.00000 0.00002 0.00002 2.12819 R13 2.81520 0.00004 0.00000 0.00002 0.00002 2.81522 R14 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R15 2.12810 0.00000 0.00000 0.00001 0.00001 2.12811 R16 2.08297 0.00000 0.00000 0.00000 0.00000 2.08296 R17 5.21647 -0.00006 0.00000 0.00234 0.00234 5.21881 R18 2.66479 0.00000 0.00000 -0.00006 -0.00006 2.66473 R19 2.06470 0.00000 0.00000 0.00001 0.00001 2.06471 R20 2.81227 0.00000 0.00000 0.00005 0.00005 2.81232 R21 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R22 2.81196 0.00004 0.00000 0.00003 0.00003 2.81199 R23 2.66389 -0.00001 0.00000 0.00000 0.00000 2.66389 R24 2.66388 -0.00005 0.00000 -0.00004 -0.00004 2.66385 R25 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30641 R26 2.30640 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06141 0.00004 0.00000 0.00002 0.00002 2.06143 A2 2.10155 -0.00011 0.00000 0.00002 0.00002 2.10157 A3 1.81923 0.00009 0.00000 -0.00030 -0.00030 1.81893 A4 2.10743 0.00007 0.00000 0.00006 0.00006 2.10749 A5 1.14294 -0.00018 0.00000 -0.00012 -0.00012 1.14282 A6 1.60210 0.00011 0.00000 0.00092 0.00092 1.60302 A7 2.06138 0.00004 0.00000 -0.00003 -0.00003 2.06135 A8 2.10163 -0.00003 0.00000 -0.00011 -0.00011 2.10152 A9 2.10770 -0.00001 0.00000 0.00009 0.00009 2.10780 A10 2.08878 -0.00002 0.00000 -0.00009 -0.00009 2.08869 A11 2.10285 0.00002 0.00000 0.00007 0.00007 2.10291 A12 2.02242 0.00000 0.00000 0.00008 0.00008 2.02250 A13 1.98114 0.00003 0.00000 -0.00004 -0.00004 1.98111 A14 1.92501 -0.00009 0.00000 0.00004 0.00004 1.92504 A15 1.87275 -0.00001 0.00000 -0.00011 -0.00011 1.87264 A16 1.91995 0.00007 0.00000 0.00016 0.00016 1.92011 A17 1.90508 -0.00002 0.00000 -0.00009 -0.00009 1.90500 A18 1.85495 0.00001 0.00000 0.00003 0.00003 1.85498 A19 1.98116 0.00001 0.00000 0.00001 0.00001 1.98117 A20 1.92016 0.00001 0.00000 0.00009 0.00009 1.92026 A21 1.90526 -0.00002 0.00000 -0.00009 -0.00009 1.90517 A22 1.92408 -0.00002 0.00000 0.00004 0.00004 1.92411 A23 1.87309 0.00001 0.00000 -0.00001 -0.00001 1.87308 A24 1.85516 0.00000 0.00000 -0.00005 -0.00005 1.85511 A25 2.08940 -0.00006 0.00000 -0.00011 -0.00011 2.08929 A26 2.10231 0.00004 0.00000 0.00010 0.00010 2.10242 A27 2.02164 0.00004 0.00000 0.00009 0.00009 2.02173 A28 2.19917 0.00017 0.00000 -0.00005 -0.00005 2.19913 A29 1.86708 0.00000 0.00000 0.00000 0.00000 1.86707 A30 2.10127 -0.00014 0.00000 -0.00016 -0.00016 2.10111 A31 2.19896 0.00003 0.00000 0.00012 0.00012 2.19907 A32 1.86746 -0.00003 0.00000 0.00001 0.00001 1.86747 A33 2.10161 0.00000 0.00000 -0.00005 -0.00005 2.10155 A34 1.88344 -0.00002 0.00000 0.00001 0.00001 1.88344 A35 1.35471 -0.00003 0.00000 -0.00043 -0.00043 1.35428 A36 1.90326 0.00002 0.00000 -0.00001 -0.00001 1.90325 A37 2.35373 -0.00001 0.00000 -0.00001 -0.00001 2.35372 A38 2.02619 -0.00001 0.00000 0.00002 0.00002 2.02621 A39 1.90335 0.00003 0.00000 0.00000 0.00000 1.90335 A40 2.35360 -0.00001 0.00000 -0.00001 -0.00001 2.35359 A41 2.02622 -0.00002 0.00000 0.00001 0.00001 2.02623 D1 0.00030 -0.00002 0.00000 -0.00039 -0.00039 -0.00009 D2 2.97413 -0.00004 0.00000 -0.00070 -0.00070 2.97343 D3 -2.97136 -0.00001 0.00000 -0.00105 -0.00105 -2.97240 D4 0.00247 -0.00004 0.00000 -0.00135 -0.00135 0.00112 D5 -1.21313 0.00014 0.00000 -0.00011 -0.00011 -1.21324 D6 1.76070 0.00011 0.00000 -0.00042 -0.00042 1.76028 D7 0.59937 -0.00003 0.00000 0.00038 0.00038 0.59975 D8 -2.95119 0.00004 0.00000 0.00062 0.00062 -2.95056 D9 -2.71276 -0.00006 0.00000 0.00104 0.00104 -2.71172 D10 0.01987 0.00001 0.00000 0.00128 0.00128 0.02115 D11 2.23299 -0.00002 0.00000 -0.00005 -0.00005 2.23294 D12 -1.31756 0.00004 0.00000 0.00019 0.00019 -1.31738 D13 0.96953 0.00026 0.00000 0.00054 0.00054 0.97007 D14 -1.03313 0.00026 0.00000 0.00041 0.00041 -1.03272 D15 3.09942 0.00019 0.00000 0.00079 0.00079 3.10021 D16 -0.60079 0.00003 0.00000 -0.00006 -0.00006 -0.60085 D17 2.94763 0.00003 0.00000 -0.00022 -0.00022 2.94742 D18 2.70918 0.00006 0.00000 0.00027 0.00027 2.70944 D19 -0.02559 0.00006 0.00000 0.00011 0.00011 -0.02548 D20 0.57585 -0.00003 0.00000 0.00050 0.00050 0.57635 D21 2.73939 0.00002 0.00000 0.00072 0.00072 2.74011 D22 -1.53044 -0.00002 0.00000 0.00071 0.00071 -1.52973 D23 -2.95446 -0.00003 0.00000 0.00065 0.00065 -2.95381 D24 -0.79091 0.00002 0.00000 0.00087 0.00087 -0.79004 D25 1.22244 -0.00002 0.00000 0.00086 0.00086 1.22330 D26 -0.00196 0.00000 0.00000 -0.00046 -0.00046 -0.00242 D27 2.16329 -0.00001 0.00000 -0.00033 -0.00033 2.16296 D28 -2.09048 -0.00001 0.00000 -0.00039 -0.00039 -2.09088 D29 -2.16826 0.00004 0.00000 -0.00061 -0.00061 -2.16887 D30 -0.00300 0.00003 0.00000 -0.00048 -0.00048 -0.00348 D31 2.02641 0.00003 0.00000 -0.00054 -0.00054 2.02587 D32 2.08600 0.00000 0.00000 -0.00069 -0.00069 2.08531 D33 -2.03193 -0.00001 0.00000 -0.00056 -0.00056 -2.03249 D34 -0.00252 -0.00001 0.00000 -0.00062 -0.00062 -0.00314 D35 -0.57263 0.00004 0.00000 0.00009 0.00009 -0.57255 D36 2.95968 -0.00003 0.00000 -0.00015 -0.00015 2.95953 D37 -2.73576 0.00003 0.00000 -0.00008 -0.00008 -2.73584 D38 0.79655 -0.00004 0.00000 -0.00031 -0.00031 0.79624 D39 1.53412 0.00004 0.00000 -0.00003 -0.00003 1.53409 D40 -1.21675 -0.00003 0.00000 -0.00027 -0.00027 -1.21702 D41 0.00053 -0.00002 0.00000 0.00061 0.00061 0.00113 D42 -2.63832 0.00000 0.00000 0.00048 0.00048 -2.63784 D43 2.63823 -0.00002 0.00000 0.00013 0.00013 2.63836 D44 -0.00061 0.00001 0.00000 0.00000 0.00000 -0.00061 D45 -1.41929 0.00007 0.00000 -0.00059 -0.00059 -1.41988 D46 2.28725 0.00001 0.00000 -0.00010 -0.00010 2.28715 D47 0.01182 -0.00003 0.00000 -0.00021 -0.00021 0.01161 D48 -3.12558 -0.00008 0.00000 -0.00046 -0.00046 -3.12604 D49 2.68347 0.00008 0.00000 -0.00063 -0.00063 2.68284 D50 -0.45393 0.00003 0.00000 -0.00087 -0.00087 -0.45480 D51 -0.01079 0.00002 0.00000 0.00021 0.00021 -0.01058 D52 3.12725 0.00002 0.00000 0.00009 0.00009 3.12733 D53 -2.68331 0.00003 0.00000 0.00004 0.00004 -2.68327 D54 0.45473 0.00003 0.00000 -0.00009 -0.00009 0.45465 D55 0.01819 -0.00004 0.00000 -0.00035 -0.00035 0.01784 D56 -3.12060 -0.00004 0.00000 -0.00025 -0.00025 -3.12085 D57 -0.01857 0.00005 0.00000 0.00035 0.00035 -0.01822 D58 3.11971 0.00009 0.00000 0.00054 0.00054 3.12026 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002874 0.001800 NO RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-2.258528D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300054 -0.639739 -0.352223 2 6 0 -1.303826 0.750851 -0.482850 3 6 0 -0.098520 1.430245 -0.309357 4 6 0 0.894573 0.929066 0.681605 5 6 0 0.899923 -0.586473 0.822523 6 6 0 -0.091228 -1.268559 -0.055961 7 1 0 -0.013043 2.495400 -0.579610 8 1 0 1.924750 1.294744 0.420283 9 1 0 1.932011 -0.987353 0.628871 10 1 0 -0.001339 -2.365248 -0.120484 11 1 0 -2.192302 1.271169 -0.868444 12 1 0 -2.185132 -1.227680 -0.634704 13 1 0 0.649322 -0.859654 1.885901 14 1 0 0.638101 1.391611 1.675877 15 6 0 0.749570 -0.795785 -1.999716 16 6 0 0.746064 0.608077 -2.132308 17 8 0 2.977153 -0.057646 -1.745433 18 1 0 0.042806 -1.486629 -2.465541 19 1 0 0.035508 1.195986 -2.718103 20 6 0 2.154593 1.062979 -1.979447 21 8 0 2.718607 2.144746 -2.015401 22 6 0 2.160718 -1.206611 -1.765900 23 8 0 2.730581 -2.273134 -1.600370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396717 0.000000 3 C 2.393816 1.394430 0.000000 4 C 2.889002 2.494127 1.489771 0.000000 5 C 2.494547 2.889453 2.518966 1.522085 0.000000 6 C 1.394434 2.393876 2.710683 2.519000 1.489750 7 H 3.396645 2.172311 1.102224 2.206316 3.506768 8 H 3.839057 3.396347 2.155077 1.123956 2.179690 9 H 3.395530 3.837696 3.293646 2.179843 1.124016 10 H 2.172038 3.396742 3.801432 3.506923 2.205805 11 H 2.171212 1.099456 2.172972 3.471092 3.983975 12 H 1.099469 2.171254 3.394755 3.983566 3.471631 13 H 2.976177 3.466914 3.259150 2.170252 1.126145 14 H 3.463527 2.973509 2.117843 1.126190 2.170157 15 C 2.634302 2.984862 2.920921 3.191491 2.833982 16 C 2.985356 2.634985 2.170814 2.836053 3.190870 17 O 4.535898 4.535920 3.706198 3.346828 3.344988 18 H 2.643219 3.278841 3.630049 4.057784 3.515152 19 H 3.278872 2.643542 2.423819 3.516710 4.057142 20 C 4.181112 3.781255 2.828535 2.947335 3.485101 21 O 5.164219 4.524557 3.370060 3.475459 4.338315 22 C 3.781107 4.181021 3.765459 3.486333 2.945184 23 O 4.524585 5.164278 4.835860 4.339633 3.473693 6 7 8 9 10 6 C 0.000000 7 H 3.801014 0.000000 8 H 3.295679 2.489257 0.000000 9 H 2.154430 4.168120 2.291621 0.000000 10 H 1.102257 4.882298 4.171066 2.489572 0.000000 11 H 3.394828 2.516215 4.314104 4.934859 4.310835 12 H 2.172798 4.310722 4.936269 4.313380 2.515440 13 H 2.118124 4.215905 2.901067 1.800478 2.591478 14 H 3.256945 2.594140 1.800380 2.903428 4.213050 15 C 2.169940 3.664720 3.407016 2.888657 2.560976 16 C 2.921307 2.559122 2.894225 3.402349 3.666976 17 O 3.706156 4.101032 2.761673 2.755721 4.103280 18 H 2.423137 4.406405 4.427836 3.659748 2.504638 19 H 3.630020 2.502795 3.664485 4.423339 4.408103 20 C 3.765579 2.951274 2.421827 3.325166 4.456067 21 O 4.835827 3.105859 2.699123 4.173841 5.597219 22 C 2.828248 4.453920 3.330443 2.415639 2.953697 23 O 3.370011 5.595385 4.178774 2.694525 3.108365 11 12 13 14 15 11 H 0.000000 12 H 2.509767 0.000000 13 H 4.494625 3.810909 0.000000 14 H 3.807790 4.491115 2.261068 0.000000 15 C 3.769175 3.265313 3.887436 4.278681 0.000000 16 C 3.266655 3.768916 4.278972 3.889455 1.410113 17 O 5.409078 5.408502 4.387323 4.390544 2.360432 18 H 3.892540 2.895294 4.438018 5.078384 1.092599 19 H 2.896554 3.891780 5.079299 4.439420 2.234528 20 C 4.491455 5.088091 4.572011 3.971038 2.330130 21 O 5.118171 6.109520 5.341209 4.303632 3.538936 22 C 5.088576 4.490709 3.967411 4.573287 1.488216 23 O 6.110039 5.117589 4.299262 5.342530 2.503286 16 17 18 19 20 16 C 0.000000 17 O 2.360216 0.000000 18 H 2.234593 3.342296 0.000000 19 H 1.092558 3.342299 2.694488 0.000000 20 C 1.488039 1.409670 3.346108 2.248072 0.000000 21 O 2.503187 2.233889 4.533147 2.931374 1.220501 22 C 2.329934 1.409647 2.247990 3.345995 2.279623 23 O 3.538735 2.233882 2.931083 4.532940 3.406628 21 22 23 21 O 0.000000 22 C 3.406623 0.000000 23 O 4.437348 1.220498 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305860 -0.698425 -0.664604 2 6 0 -2.305960 0.698292 -0.664567 3 6 0 -1.370556 1.355271 0.134077 4 6 0 -0.968345 0.760924 1.439603 5 6 0 -0.966448 -0.761160 1.438917 6 6 0 -1.370325 -1.355412 0.133888 7 1 0 -1.210402 2.440812 0.029917 8 1 0 0.040903 1.146722 1.749209 9 1 0 0.044830 -1.144892 1.744659 10 1 0 -1.212578 -2.441485 0.031258 11 1 0 -2.914004 1.254764 -1.392184 12 1 0 -2.912995 -1.255002 -1.392918 13 1 0 -1.692990 -1.131991 2.215334 14 1 0 -1.698319 1.129071 2.214141 15 6 0 0.292275 -0.705041 -1.099571 16 6 0 0.292787 0.705072 -1.100008 17 8 0 2.076096 0.000155 0.276045 18 1 0 -0.065353 -1.347385 -1.907822 19 1 0 -0.065290 1.347103 -1.908253 20 6 0 1.425114 1.139938 -0.238041 21 8 0 1.886779 2.218823 0.097361 22 6 0 1.425080 -1.139684 -0.237813 23 8 0 1.887077 -2.218524 0.097266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199272 0.8806947 0.6754134 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7144750740 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.970D+00 DiagD=T ESCF= 228.153607 Diff= 0.224D+03 RMSDP= 0.188D+00. It= 2 PL= 0.147D+00 DiagD=T ESCF= 46.953755 Diff=-0.181D+03 RMSDP= 0.444D-01. It= 3 PL= 0.558D-01 DiagD=T ESCF= 7.974489 Diff=-0.390D+02 RMSDP= 0.256D-01. It= 4 PL= 0.334D-01 DiagD=F ESCF= -3.269044 Diff=-0.112D+02 RMSDP= 0.582D-02. It= 5 PL= 0.129D-01 DiagD=F ESCF= -1.199448 Diff= 0.207D+01 RMSDP= 0.247D-02. It= 6 PL= 0.108D-01 DiagD=F ESCF= -1.318738 Diff=-0.119D+00 RMSDP= 0.339D-02. It= 7 PL= 0.369D-02 DiagD=F ESCF= -1.459055 Diff=-0.140D+00 RMSDP= 0.297D-03. It= 8 PL= 0.132D-02 DiagD=F ESCF= -1.373212 Diff= 0.858D-01 RMSDP= 0.188D-03. It= 9 PL= 0.855D-03 DiagD=F ESCF= -1.373862 Diff=-0.650D-03 RMSDP= 0.239D-03. It= 10 PL= 0.189D-03 DiagD=F ESCF= -1.374543 Diff=-0.681D-03 RMSDP= 0.352D-04. It= 11 PL= 0.904D-04 DiagD=F ESCF= -1.374184 Diff= 0.359D-03 RMSDP= 0.217D-04. It= 12 PL= 0.673D-04 DiagD=F ESCF= -1.374192 Diff=-0.787D-05 RMSDP= 0.355D-04. It= 13 PL= 0.171D-04 DiagD=F ESCF= -1.374206 Diff=-0.137D-04 RMSDP= 0.624D-05. It= 14 PL= 0.107D-04 DiagD=F ESCF= -1.374199 Diff= 0.658D-05 RMSDP= 0.415D-05. It= 15 PL= 0.730D-05 DiagD=F ESCF= -1.374199 Diff=-0.264D-06 RMSDP= 0.817D-05. It= 16 PL= 0.140D-05 DiagD=F ESCF= -1.374200 Diff=-0.664D-06 RMSDP= 0.119D-05. It= 17 PL= 0.208D-05 DiagD=F ESCF= -1.374200 Diff= 0.356D-06 RMSDP= 0.746D-06. It= 18 PL= 0.136D-05 DiagD=F ESCF= -1.374200 Diff=-0.866D-08 RMSDP= 0.143D-05. It= 19 PL= 0.331D-06 DiagD=F ESCF= -1.374200 Diff=-0.207D-07 RMSDP= 0.234D-06. 4-point extrapolation. It= 20 PL= 0.416D-06 DiagD=F ESCF= -1.374200 Diff= 0.105D-07 RMSDP= 0.150D-06. It= 21 PL= 0.337D-06 DiagD=F ESCF= -1.374200 Diff= 0.670D-09 RMSDP= 0.720D-06. It= 22 PL= 0.265D-06 DiagD=F ESCF= -1.374200 Diff=-0.538D-08 RMSDP= 0.660D-07. Energy= -0.050501897413 NIter= 23. Dipole moment= -2.075429 -0.000372 -0.699194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019764 0.000010252 -0.000002731 2 6 -0.000011875 0.000019630 0.000020158 3 6 0.000037295 0.000022694 -0.000054641 4 6 -0.000015853 -0.000026276 -0.000010311 5 6 -0.000008405 0.000019640 -0.000029795 6 6 -0.000040766 -0.000048460 0.000073045 7 1 -0.000015728 0.000019045 0.000067464 8 1 -0.000017547 0.000020056 -0.000128249 9 1 -0.000000764 -0.000007670 0.000006674 10 1 0.000038099 0.000005577 -0.000074126 11 1 0.000001670 -0.000010832 -0.000033360 12 1 -0.000028898 0.000024159 0.000029385 13 1 0.000003628 0.000003001 0.000002403 14 1 0.000008184 0.000012743 -0.000003812 15 6 0.000098109 -0.000086943 -0.000026928 16 6 -0.000075541 0.000027489 0.000134041 17 8 0.000005307 -0.000011618 -0.000040363 18 1 0.000003270 0.000039761 -0.000013654 19 1 0.000008233 -0.000021015 -0.000010612 20 6 0.000017266 -0.000029125 0.000021519 21 8 -0.000012513 -0.000002310 0.000057802 22 6 -0.000007463 0.000013883 -0.000043289 23 8 -0.000005472 0.000006321 0.000059380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134041 RMS 0.000039675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000240492 RMS 0.000054848 Search for a saddle point. Step number 49 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 Eigenvalues --- -0.10517 0.00216 0.00918 0.01073 0.01332 Eigenvalues --- 0.01762 0.01911 0.02341 0.02589 0.02776 Eigenvalues --- 0.02929 0.03076 0.03425 0.03993 0.04343 Eigenvalues --- 0.04693 0.05095 0.06343 0.06524 0.07606 Eigenvalues --- 0.08483 0.08935 0.09292 0.09716 0.10447 Eigenvalues --- 0.10726 0.10929 0.11720 0.12588 0.13626 Eigenvalues --- 0.14975 0.17135 0.20204 0.20808 0.21415 Eigenvalues --- 0.23435 0.28101 0.29357 0.31354 0.32029 Eigenvalues --- 0.32525 0.33013 0.34103 0.35037 0.35791 Eigenvalues --- 0.35996 0.37061 0.37299 0.38555 0.39253 Eigenvalues --- 0.40967 0.42597 0.43259 0.48025 0.54993 Eigenvalues --- 0.62413 0.64192 0.72821 0.80946 0.96205 Eigenvalues --- 1.19169 1.20504 2.585591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17234 0.14209 0.00667 -0.14891 0.14959 R6 R7 R8 R9 R10 1 -0.00677 -0.14985 0.04258 0.00930 -0.02300 R11 R12 R13 R14 R15 1 0.00432 -0.00124 0.01241 0.00573 -0.00327 R16 R17 R18 R19 R20 1 0.00109 -0.05705 0.20391 0.04470 -0.02095 R21 R22 R23 R24 R25 1 -0.00273 0.00333 -0.00592 -0.00061 0.00360 R26 A1 A2 A3 A4 1 0.00647 -0.00321 0.01723 0.03779 -0.02393 A5 A6 A7 A8 A9 1 -0.12953 0.02525 -0.06386 0.04608 0.01203 A10 A11 A12 A13 A14 1 -0.04149 -0.03748 -0.01170 -0.02969 0.01490 A15 A16 A17 A18 A19 1 0.02808 -0.01197 0.03389 -0.03430 -0.04383 A20 A21 A22 A23 A24 1 -0.02204 0.03728 0.00850 0.02109 0.00378 A25 A26 A27 A28 A29 1 -0.04251 -0.04845 0.01606 -0.00297 -0.01968 A30 A31 A32 A33 A34 1 -0.04095 -0.09921 -0.04200 -0.00114 0.02431 A35 A36 A37 A38 A39 1 -0.07672 0.01992 -0.00623 -0.01371 0.01593 A40 A41 D1 D2 D3 1 -0.00441 -0.01162 0.00795 -0.02935 0.07584 D4 D5 D6 D7 D8 1 0.03854 0.13734 0.10004 0.20383 -0.00184 D9 D10 D11 D12 D13 1 0.13988 -0.06579 0.18529 -0.02038 0.09370 D14 D15 D16 D17 D18 1 0.12070 0.12728 -0.22125 0.03617 -0.18719 D19 D20 D21 D22 D23 1 0.07023 0.22332 0.19713 0.17983 -0.02808 D24 D25 D26 D27 D28 1 -0.05427 -0.07157 -0.01653 -0.05453 -0.04093 D29 D30 D31 D32 D33 1 -0.00505 -0.04306 -0.02946 0.02352 -0.01449 D34 D35 D36 D37 D38 1 -0.00088 -0.18111 0.02928 -0.12634 0.08404 D39 D40 D41 D42 D43 1 -0.14697 0.06342 -0.06915 0.21424 -0.20989 D44 D45 D46 D47 D48 1 0.07349 0.01952 0.16989 -0.01608 0.01509 D49 D50 D51 D52 D53 1 -0.13460 -0.10344 -0.10820 -0.11437 0.18913 D54 D55 D56 D57 D58 1 0.18296 0.09833 0.10320 -0.05233 -0.07693 RFO step: Lambda0=5.702582712D-09 Lambda=-3.05228680D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053020 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63941 0.00002 0.00000 0.00004 0.00004 2.63945 R2 2.63510 -0.00001 0.00000 -0.00001 -0.00001 2.63509 R3 2.07770 0.00000 0.00000 -0.00001 -0.00001 2.07769 R4 4.99496 0.00003 0.00000 0.00095 0.00095 4.99591 R5 2.63509 -0.00005 0.00000 -0.00004 -0.00004 2.63505 R6 2.07767 0.00001 0.00000 0.00001 0.00001 2.07768 R7 4.99557 -0.00005 0.00000 0.00079 0.00079 4.99636 R8 2.81526 -0.00010 0.00000 -0.00005 -0.00005 2.81521 R9 2.08290 0.00000 0.00000 -0.00001 -0.00001 2.08289 R10 2.87632 0.00007 0.00000 0.00000 0.00000 2.87632 R11 2.12397 0.00000 0.00000 0.00001 0.00001 2.12398 R12 2.12819 0.00000 0.00000 0.00002 0.00002 2.12821 R13 2.81522 0.00003 0.00000 0.00003 0.00003 2.81525 R14 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R15 2.12811 0.00000 0.00000 0.00002 0.00002 2.12812 R16 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R17 5.21881 -0.00006 0.00000 0.00268 0.00268 5.22148 R18 2.66473 -0.00002 0.00000 -0.00004 -0.00004 2.66469 R19 2.06471 0.00000 0.00000 0.00001 0.00001 2.06472 R20 2.81232 0.00000 0.00000 0.00002 0.00002 2.81234 R21 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R22 2.81199 0.00003 0.00000 0.00003 0.00003 2.81201 R23 2.66389 0.00000 0.00000 0.00000 0.00000 2.66389 R24 2.66385 -0.00004 0.00000 -0.00003 -0.00003 2.66382 R25 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30641 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06143 0.00003 0.00000 -0.00001 -0.00001 2.06142 A2 2.10157 -0.00010 0.00000 -0.00001 -0.00001 2.10156 A3 1.81893 0.00009 0.00000 -0.00023 -0.00023 1.81869 A4 2.10749 0.00007 0.00000 0.00009 0.00009 2.10757 A5 1.14282 -0.00016 0.00000 0.00006 0.00006 1.14288 A6 1.60302 0.00008 0.00000 0.00050 0.00050 1.60353 A7 2.06135 0.00004 0.00000 0.00002 0.00002 2.06136 A8 2.10152 -0.00002 0.00000 -0.00004 -0.00004 2.10148 A9 2.10780 -0.00002 0.00000 0.00001 0.00001 2.10781 A10 2.08869 -0.00002 0.00000 -0.00005 -0.00005 2.08864 A11 2.10291 0.00002 0.00000 0.00010 0.00010 2.10301 A12 2.02250 0.00000 0.00000 -0.00004 -0.00004 2.02246 A13 1.98111 0.00003 0.00000 0.00000 0.00000 1.98110 A14 1.92504 -0.00009 0.00000 -0.00007 -0.00007 1.92497 A15 1.87264 0.00000 0.00000 -0.00002 -0.00002 1.87262 A16 1.92011 0.00007 0.00000 0.00017 0.00017 1.92028 A17 1.90500 -0.00002 0.00000 -0.00006 -0.00006 1.90493 A18 1.85498 0.00001 0.00000 -0.00002 -0.00002 1.85496 A19 1.98117 0.00001 0.00000 0.00001 0.00001 1.98118 A20 1.92026 0.00001 0.00000 0.00007 0.00007 1.92033 A21 1.90517 -0.00001 0.00000 -0.00007 -0.00007 1.90510 A22 1.92411 -0.00002 0.00000 0.00009 0.00009 1.92421 A23 1.87308 0.00001 0.00000 -0.00007 -0.00007 1.87301 A24 1.85511 0.00000 0.00000 -0.00004 -0.00004 1.85507 A25 2.08929 -0.00006 0.00000 -0.00006 -0.00006 2.08923 A26 2.10242 0.00004 0.00000 0.00012 0.00012 2.10253 A27 2.02173 0.00004 0.00000 0.00003 0.00003 2.02176 A28 2.19913 0.00015 0.00000 -0.00008 -0.00008 2.19904 A29 1.86707 0.00000 0.00000 0.00002 0.00002 1.86709 A30 2.10111 -0.00012 0.00000 -0.00011 -0.00011 2.10100 A31 2.19907 0.00002 0.00000 0.00012 0.00012 2.19919 A32 1.86747 -0.00003 0.00000 -0.00002 -0.00002 1.86745 A33 2.10155 0.00000 0.00000 -0.00006 -0.00006 2.10149 A34 1.88344 -0.00003 0.00000 0.00001 0.00001 1.88345 A35 1.35428 -0.00003 0.00000 -0.00026 -0.00026 1.35403 A36 1.90325 0.00003 0.00000 0.00001 0.00001 1.90326 A37 2.35372 -0.00001 0.00000 0.00000 0.00000 2.35372 A38 2.02621 -0.00001 0.00000 -0.00001 -0.00001 2.02620 A39 1.90335 0.00003 0.00000 -0.00001 -0.00001 1.90335 A40 2.35359 -0.00001 0.00000 -0.00001 -0.00001 2.35358 A41 2.02623 -0.00002 0.00000 0.00002 0.00002 2.02625 D1 -0.00009 -0.00001 0.00000 -0.00031 -0.00031 -0.00041 D2 2.97343 -0.00003 0.00000 -0.00043 -0.00043 2.97300 D3 -2.97240 0.00000 0.00000 -0.00073 -0.00073 -2.97313 D4 0.00112 -0.00002 0.00000 -0.00085 -0.00085 0.00028 D5 -1.21324 0.00012 0.00000 -0.00027 -0.00027 -1.21352 D6 1.76028 0.00010 0.00000 -0.00039 -0.00039 1.75989 D7 0.59975 -0.00003 0.00000 0.00021 0.00021 0.59996 D8 -2.95056 0.00003 0.00000 0.00048 0.00048 -2.95009 D9 -2.71172 -0.00007 0.00000 0.00061 0.00061 -2.71111 D10 0.02115 0.00000 0.00000 0.00088 0.00088 0.02203 D11 2.23294 -0.00002 0.00000 -0.00004 -0.00004 2.23290 D12 -1.31738 0.00004 0.00000 0.00023 0.00023 -1.31715 D13 0.97007 0.00022 0.00000 0.00064 0.00064 0.97070 D14 -1.03272 0.00024 0.00000 0.00055 0.00055 -1.03217 D15 3.10021 0.00016 0.00000 0.00074 0.00074 3.10095 D16 -0.60085 0.00003 0.00000 0.00006 0.00006 -0.60079 D17 2.94742 0.00004 0.00000 0.00001 0.00001 2.94743 D18 2.70944 0.00005 0.00000 0.00018 0.00018 2.70963 D19 -0.02548 0.00006 0.00000 0.00014 0.00014 -0.02534 D20 0.57635 -0.00003 0.00000 0.00029 0.00029 0.57664 D21 2.74011 0.00001 0.00000 0.00046 0.00046 2.74057 D22 -1.52973 -0.00003 0.00000 0.00039 0.00039 -1.52934 D23 -2.95381 -0.00003 0.00000 0.00036 0.00036 -2.95344 D24 -0.79004 0.00001 0.00000 0.00053 0.00053 -0.78951 D25 1.22330 -0.00003 0.00000 0.00046 0.00046 1.22376 D26 -0.00242 0.00000 0.00000 -0.00036 -0.00036 -0.00278 D27 2.16296 -0.00001 0.00000 -0.00017 -0.00017 2.16278 D28 -2.09088 -0.00001 0.00000 -0.00023 -0.00023 -2.09110 D29 -2.16887 0.00004 0.00000 -0.00040 -0.00040 -2.16927 D30 -0.00348 0.00003 0.00000 -0.00022 -0.00022 -0.00370 D31 2.02587 0.00003 0.00000 -0.00027 -0.00027 2.02560 D32 2.08531 0.00000 0.00000 -0.00043 -0.00043 2.08487 D33 -2.03249 0.00000 0.00000 -0.00025 -0.00025 -2.03274 D34 -0.00314 -0.00001 0.00000 -0.00030 -0.00030 -0.00345 D35 -0.57255 0.00004 0.00000 0.00015 0.00015 -0.57240 D36 2.95953 -0.00002 0.00000 -0.00013 -0.00013 2.95940 D37 -2.73584 0.00003 0.00000 -0.00002 -0.00002 -2.73586 D38 0.79624 -0.00003 0.00000 -0.00030 -0.00030 0.79594 D39 1.53409 0.00004 0.00000 0.00002 0.00002 1.53411 D40 -1.21702 -0.00002 0.00000 -0.00026 -0.00026 -1.21728 D41 0.00113 -0.00003 0.00000 0.00029 0.00029 0.00143 D42 -2.63784 -0.00001 0.00000 0.00024 0.00024 -2.63759 D43 2.63836 -0.00002 0.00000 -0.00008 -0.00008 2.63829 D44 -0.00061 0.00000 0.00000 -0.00013 -0.00013 -0.00073 D45 -1.41988 0.00007 0.00000 -0.00043 -0.00043 -1.42031 D46 2.28715 0.00001 0.00000 -0.00005 -0.00005 2.28710 D47 0.01161 -0.00003 0.00000 -0.00020 -0.00020 0.01140 D48 -3.12604 -0.00007 0.00000 -0.00045 -0.00045 -3.12649 D49 2.68284 0.00008 0.00000 -0.00054 -0.00054 2.68230 D50 -0.45480 0.00003 0.00000 -0.00079 -0.00079 -0.45560 D51 -0.01058 0.00002 0.00000 0.00042 0.00042 -0.01016 D52 3.12733 0.00003 0.00000 0.00045 0.00045 3.12778 D53 -2.68327 0.00003 0.00000 0.00031 0.00031 -2.68296 D54 0.45465 0.00004 0.00000 0.00034 0.00034 0.45499 D55 0.01784 -0.00004 0.00000 -0.00054 -0.00054 0.01730 D56 -3.12085 -0.00004 0.00000 -0.00057 -0.00057 -3.12142 D57 -0.01822 0.00004 0.00000 0.00047 0.00047 -0.01775 D58 3.12026 0.00008 0.00000 0.00066 0.00066 3.12092 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001854 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.497774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300035 -0.639846 -0.351982 2 6 0 -1.304044 0.750749 -0.482749 3 6 0 -0.098881 1.430373 -0.309345 4 6 0 0.894292 0.929393 0.681600 5 6 0 0.900163 -0.586165 0.822272 6 6 0 -0.091020 -1.268451 -0.056051 7 1 0 -0.013503 2.495512 -0.579663 8 1 0 1.924314 1.295659 0.420459 9 1 0 1.932334 -0.986736 0.628474 10 1 0 -0.000739 -2.365088 -0.120888 11 1 0 -2.192601 1.270829 -0.868495 12 1 0 -2.185265 -1.227891 -0.633755 13 1 0 0.649799 -0.859527 1.885669 14 1 0 0.637493 1.391624 1.675944 15 6 0 0.749474 -0.795800 -1.999926 16 6 0 0.746329 0.608065 -2.132255 17 8 0 2.977292 -0.058363 -1.745766 18 1 0 0.042682 -1.486333 -2.466181 19 1 0 0.036028 1.196371 -2.717957 20 6 0 2.154972 1.062573 -1.979127 21 8 0 2.719221 2.144240 -2.014420 22 6 0 2.160515 -1.207066 -1.766182 23 8 0 2.730015 -2.273755 -1.600465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.393824 1.394409 0.000000 4 C 2.888923 2.494054 1.489747 0.000000 5 C 2.494520 2.889455 2.518943 1.522084 0.000000 6 C 1.394431 2.393881 2.710695 2.519025 1.489768 7 H 3.396686 2.172346 1.102217 2.206264 3.506699 8 H 3.839176 3.396323 2.155013 1.123962 2.179817 9 H 3.395562 3.837684 3.293594 2.179887 1.124008 10 H 2.172104 3.396762 3.801404 3.506946 2.205843 11 H 2.171206 1.099461 2.172962 3.471063 3.984007 12 H 1.099466 2.171260 3.394791 3.983429 3.471555 13 H 2.976104 3.466972 3.259180 2.170206 1.126154 14 H 3.463144 2.973255 2.117811 1.126198 2.170115 15 C 2.634488 2.985059 2.921235 3.191840 2.833982 16 C 2.985676 2.635386 2.171076 2.836005 3.190468 17 O 4.536109 4.536487 3.707085 3.347635 3.344826 18 H 2.643722 3.279056 3.630310 4.058262 3.515608 19 H 3.279420 2.643961 2.423709 3.516373 4.056770 20 C 4.181257 3.781690 2.829011 2.947290 3.484353 21 O 5.164228 4.524875 3.370250 3.474873 4.337154 22 C 3.781152 4.181317 3.766076 3.487035 2.945182 23 O 4.524342 5.164354 4.836342 4.340260 3.473611 6 7 8 9 10 6 C 0.000000 7 H 3.800999 0.000000 8 H 3.295950 2.488980 0.000000 9 H 2.154507 4.167965 2.291869 0.000000 10 H 1.102256 4.882220 4.171325 2.489612 0.000000 11 H 3.394797 2.516295 4.314047 4.934836 4.310808 12 H 2.172844 4.310825 4.936427 4.313468 2.515632 13 H 2.118091 4.215936 2.901044 1.800450 2.591561 14 H 3.256767 2.594249 1.800378 2.903516 4.212936 15 C 2.169902 3.664972 3.407743 2.888616 2.560520 16 C 2.921145 2.559363 2.894267 3.401709 3.666517 17 O 3.705939 4.102063 2.763090 2.755146 4.102423 18 H 2.423649 4.406494 4.428623 3.660229 2.504894 19 H 3.630045 2.502503 3.664033 4.422729 4.407960 20 C 3.765152 2.951965 2.421888 3.323976 4.455222 21 O 4.835196 3.106396 2.698259 4.172180 5.596220 22 C 2.828025 4.454578 3.331789 2.415572 2.952800 23 O 3.369583 5.595966 4.180192 2.694602 3.107170 11 12 13 14 15 11 H 0.000000 12 H 2.509732 0.000000 13 H 4.494783 3.810614 0.000000 14 H 3.807649 4.490493 2.260932 0.000000 15 C 3.769204 3.265857 3.887396 4.278946 0.000000 16 C 3.267055 3.769679 4.278652 3.889497 1.410092 17 O 5.409634 5.408915 4.387073 4.391494 2.360420 18 H 3.892432 2.896261 4.438477 5.078743 1.092604 19 H 2.897040 3.892954 5.079056 4.439172 2.234574 20 C 4.492022 5.088606 4.571287 3.971216 2.330109 21 O 5.118787 6.109950 5.340020 4.303348 3.538919 22 C 5.088755 4.490950 3.967249 4.573949 1.488225 23 O 6.109992 5.117454 4.298892 5.343080 2.503290 16 17 18 19 20 16 C 0.000000 17 O 2.360232 0.000000 18 H 2.234531 3.342159 0.000000 19 H 1.092555 3.342236 2.694501 0.000000 20 C 1.488053 1.409668 3.346029 2.248043 0.000000 21 O 2.503202 2.233883 4.533101 2.931373 1.220502 22 C 2.329943 1.409631 2.247934 3.346017 2.279613 23 O 3.538743 2.233880 2.931085 4.533004 3.406633 21 22 23 21 O 0.000000 22 C 3.406615 0.000000 23 O 4.437359 1.220499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305639 -0.699820 -0.664025 2 6 0 -2.306553 0.696915 -0.664865 3 6 0 -1.371530 1.354950 0.133319 4 6 0 -0.968922 0.761596 1.439146 5 6 0 -0.965715 -0.760485 1.439199 6 6 0 -1.369445 -1.355744 0.134562 7 1 0 -1.211958 2.440511 0.028550 8 1 0 0.039899 1.148590 1.748671 9 1 0 0.045889 -1.143268 1.745023 10 1 0 -1.210684 -2.441707 0.032350 11 1 0 -2.914873 1.252538 -1.392908 12 1 0 -2.913004 -1.257194 -1.391533 13 1 0 -1.691849 -1.131493 2.215926 14 1 0 -1.699355 1.129426 2.213413 15 6 0 0.292601 -0.705248 -1.099510 16 6 0 0.292618 0.704844 -1.100189 17 8 0 2.076420 0.000753 0.275674 18 1 0 -0.064571 -1.347784 -1.907817 19 1 0 -0.065635 1.346717 -1.908478 20 6 0 1.424747 1.140234 -0.238203 21 8 0 1.885790 2.219334 0.097369 22 6 0 1.425605 -1.139379 -0.237741 23 8 0 1.887733 -2.218025 0.097787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199575 0.8806623 0.6753839 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7110531963 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518300 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390484 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276855 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411740 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373724 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374082 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.523D-04 DiagD=F ESCF= -1.374293 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.225D-04 DiagD=F ESCF= -1.374201 Diff= 0.924D-04 RMSDP= 0.113D-04. It= 9 PL= 0.168D-04 DiagD=F ESCF= -1.374203 Diff=-0.202D-05 RMSDP= 0.170D-04. It= 10 PL= 0.809D-05 DiagD=F ESCF= -1.374206 Diff=-0.325D-05 RMSDP= 0.426D-05. It= 11 PL= 0.740D-05 DiagD=F ESCF= -1.374205 Diff= 0.104D-05 RMSDP= 0.323D-05. 3-point extrapolation. It= 12 PL= 0.541D-05 DiagD=F ESCF= -1.374205 Diff=-0.163D-06 RMSDP= 0.922D-05. It= 13 PL= 0.225D-04 DiagD=F ESCF= -1.374205 Diff=-0.580D-07 RMSDP= 0.365D-05. It= 14 PL= 0.561D-05 DiagD=F ESCF= -1.374205 Diff= 0.119D-06 RMSDP= 0.277D-05. It= 15 PL= 0.446D-05 DiagD=F ESCF= -1.374205 Diff=-0.120D-06 RMSDP= 0.922D-05. It= 16 PL= 0.719D-06 DiagD=F ESCF= -1.374206 Diff=-0.745D-06 RMSDP= 0.132D-06. It= 17 PL= 0.381D-06 DiagD=F ESCF= -1.374206 Diff= 0.582D-06 RMSDP= 0.981D-07. Energy= -0.050502115943 NIter= 18. Dipole moment= -2.075154 -0.001125 -0.699516 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021652 0.000009655 0.000011887 2 6 -0.000000391 0.000020495 -0.000000867 3 6 0.000031479 0.000017641 -0.000052379 4 6 -0.000005833 -0.000021319 0.000000023 5 6 -0.000016019 0.000015848 -0.000022641 6 6 -0.000028267 -0.000047421 0.000059207 7 1 -0.000021140 0.000018865 0.000059409 8 1 -0.000017166 0.000003585 -0.000123895 9 1 -0.000001218 -0.000005308 -0.000001334 10 1 0.000024766 0.000004021 -0.000054805 11 1 0.000001250 -0.000010531 -0.000024136 12 1 -0.000018641 0.000019497 0.000006585 13 1 0.000005207 0.000000938 0.000001422 14 1 0.000011244 0.000014533 -0.000004383 15 6 0.000096064 -0.000070153 -0.000053789 16 6 -0.000066693 0.000036864 0.000128542 17 8 0.000010618 -0.000005986 -0.000024093 18 1 -0.000011089 0.000037327 0.000014815 19 1 0.000003768 -0.000027173 -0.000008656 20 6 0.000006117 -0.000023044 0.000017438 21 8 -0.000011998 -0.000004526 0.000051774 22 6 -0.000008631 0.000008826 -0.000026801 23 8 -0.000005079 0.000007364 0.000046676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128542 RMS 0.000035763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000198482 RMS 0.000046762 Search for a saddle point. Step number 50 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Eigenvalues --- -0.10462 0.00249 0.00849 0.01112 0.01331 Eigenvalues --- 0.01751 0.02003 0.02441 0.02555 0.02781 Eigenvalues --- 0.02943 0.03102 0.03434 0.03994 0.04346 Eigenvalues --- 0.04686 0.05080 0.06347 0.06538 0.07608 Eigenvalues --- 0.08484 0.08934 0.09293 0.09716 0.10449 Eigenvalues --- 0.10727 0.10913 0.11727 0.12582 0.13636 Eigenvalues --- 0.14968 0.17135 0.20187 0.20797 0.21410 Eigenvalues --- 0.23413 0.28095 0.29356 0.31358 0.32035 Eigenvalues --- 0.32524 0.33026 0.34102 0.35026 0.35790 Eigenvalues --- 0.35993 0.37061 0.37299 0.38558 0.39220 Eigenvalues --- 0.40957 0.42588 0.43236 0.48010 0.54984 Eigenvalues --- 0.62333 0.64171 0.72813 0.80840 0.96180 Eigenvalues --- 1.19168 1.20502 2.555551000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17190 0.14198 0.00667 -0.13560 0.14860 R6 R7 R8 R9 R10 1 -0.00678 -0.13775 0.04249 0.00904 -0.02314 R11 R12 R13 R14 R15 1 0.00464 -0.00116 0.01253 0.00561 -0.00306 R16 R17 R18 R19 R20 1 0.00105 -0.03380 0.20335 0.04519 -0.02024 R21 R22 R23 R24 R25 1 -0.00302 0.00297 -0.00557 -0.00099 0.00362 R26 A1 A2 A3 A4 1 0.00643 -0.00287 0.01764 0.03691 -0.02387 A5 A6 A7 A8 A9 1 -0.12834 0.02907 -0.06411 0.04531 0.01299 A10 A11 A12 A13 A14 1 -0.04203 -0.03595 -0.01176 -0.02992 0.01424 A15 A16 A17 A18 A19 1 0.02815 -0.01046 0.03340 -0.03455 -0.04351 A20 A21 A22 A23 A24 1 -0.02160 0.03693 0.00992 0.02005 0.00286 A25 A26 A27 A28 A29 1 -0.04365 -0.04727 0.01592 -0.00543 -0.01993 A30 A31 A32 A33 A34 1 -0.04254 -0.09709 -0.04162 -0.00188 0.02424 A35 A36 A37 A38 A39 1 -0.08200 0.01989 -0.00592 -0.01398 0.01597 A40 A41 D1 D2 D3 1 -0.00490 -0.01115 0.00697 -0.03059 0.06965 D4 D5 D6 D7 D8 1 0.03209 0.13540 0.09783 0.20523 -0.00094 D9 D10 D11 D12 D13 1 0.14653 -0.05965 0.18608 -0.02009 0.10184 D14 D15 D16 D17 D18 1 0.12801 0.13692 -0.22239 0.03248 -0.18790 D19 D20 D21 D22 D23 1 0.06698 0.22581 0.20094 0.18302 -0.02277 D24 D25 D26 D27 D28 1 -0.04764 -0.06555 -0.01810 -0.05368 -0.04115 D29 D30 D31 D32 D33 1 -0.00676 -0.04234 -0.02981 0.02154 -0.01403 D34 D35 D36 D37 D38 1 -0.00150 -0.18101 0.02953 -0.12814 0.08240 D39 D40 D41 D42 D43 1 -0.14783 0.06271 -0.05980 0.22047 -0.20938 D44 D45 D46 D47 D48 1 0.07089 0.01145 0.17143 -0.01423 0.01486 D49 D50 D51 D52 D53 1 -0.14131 -0.11223 -0.10564 -0.11081 0.18777 D54 D55 D56 D57 D58 1 0.18260 0.09692 0.10100 -0.05256 -0.07552 RFO step: Lambda0=3.220496210D-09 Lambda=-2.40710985D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064452 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00001 0.00000 0.00002 0.00002 2.63947 R2 2.63509 -0.00001 0.00000 -0.00002 -0.00002 2.63508 R3 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 R4 4.99591 0.00001 0.00000 0.00020 0.00020 4.99611 R5 2.63505 -0.00005 0.00000 -0.00003 -0.00003 2.63502 R6 2.07768 0.00000 0.00000 0.00000 0.00000 2.07768 R7 4.99636 -0.00005 0.00000 0.00072 0.00072 4.99709 R8 2.81521 -0.00007 0.00000 -0.00001 -0.00001 2.81520 R9 2.08289 0.00000 0.00000 0.00000 0.00000 2.08289 R10 2.87632 0.00006 0.00000 0.00000 0.00000 2.87633 R11 2.12398 -0.00001 0.00000 0.00001 0.00001 2.12399 R12 2.12821 0.00000 0.00000 0.00001 0.00001 2.12821 R13 2.81525 0.00002 0.00000 0.00001 0.00001 2.81527 R14 2.12407 0.00000 0.00000 0.00000 0.00000 2.12406 R15 2.12812 0.00000 0.00000 0.00001 0.00001 2.12813 R16 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R17 5.22148 -0.00007 0.00000 0.00312 0.00312 5.22461 R18 2.66469 -0.00001 0.00000 -0.00001 -0.00001 2.66467 R19 2.06472 0.00000 0.00000 -0.00002 -0.00002 2.06470 R20 2.81234 0.00000 0.00000 -0.00001 -0.00001 2.81233 R21 2.06463 0.00000 0.00000 0.00000 0.00000 2.06463 R22 2.81201 0.00002 0.00000 0.00002 0.00002 2.81203 R23 2.66389 0.00000 0.00000 0.00002 0.00002 2.66390 R24 2.66382 -0.00003 0.00000 -0.00003 -0.00003 2.66378 R25 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30641 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06142 0.00003 0.00000 0.00002 0.00002 2.06144 A2 2.10156 -0.00009 0.00000 -0.00002 -0.00002 2.10154 A3 1.81869 0.00007 0.00000 -0.00031 -0.00031 1.81838 A4 2.10757 0.00006 0.00000 0.00003 0.00003 2.10761 A5 1.14288 -0.00014 0.00000 0.00024 0.00024 1.14312 A6 1.60353 0.00007 0.00000 0.00027 0.00027 1.60380 A7 2.06136 0.00003 0.00000 0.00000 0.00000 2.06137 A8 2.10148 -0.00002 0.00000 -0.00007 -0.00007 2.10141 A9 2.10781 -0.00001 0.00000 0.00004 0.00004 2.10785 A10 2.08864 -0.00001 0.00000 0.00001 0.00001 2.08865 A11 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A12 2.02246 0.00000 0.00000 -0.00001 -0.00001 2.02246 A13 1.98110 0.00002 0.00000 -0.00003 -0.00003 1.98107 A14 1.92497 -0.00007 0.00000 -0.00011 -0.00011 1.92486 A15 1.87262 0.00000 0.00000 0.00000 0.00000 1.87262 A16 1.92028 0.00006 0.00000 0.00020 0.00020 1.92048 A17 1.90493 -0.00001 0.00000 -0.00002 -0.00002 1.90491 A18 1.85496 0.00001 0.00000 -0.00004 -0.00004 1.85492 A19 1.98118 0.00001 0.00000 0.00005 0.00005 1.98123 A20 1.92033 0.00001 0.00000 0.00004 0.00004 1.92037 A21 1.90510 -0.00001 0.00000 -0.00005 -0.00005 1.90505 A22 1.92421 -0.00002 0.00000 0.00003 0.00003 1.92424 A23 1.87301 0.00001 0.00000 -0.00003 -0.00003 1.87298 A24 1.85507 0.00000 0.00000 -0.00005 -0.00005 1.85501 A25 2.08923 -0.00005 0.00000 0.00000 0.00000 2.08923 A26 2.10253 0.00003 0.00000 0.00005 0.00005 2.10259 A27 2.02176 0.00004 0.00000 0.00007 0.00007 2.02182 A28 2.19904 0.00013 0.00000 -0.00010 -0.00010 2.19894 A29 1.86709 0.00000 0.00000 0.00005 0.00005 1.86714 A30 2.10100 -0.00010 0.00000 -0.00002 -0.00002 2.10098 A31 2.19919 0.00001 0.00000 0.00000 0.00000 2.19919 A32 1.86745 -0.00003 0.00000 -0.00005 -0.00005 1.86740 A33 2.10149 0.00001 0.00000 -0.00002 -0.00001 2.10147 A34 1.88345 -0.00003 0.00000 0.00001 0.00001 1.88346 A35 1.35403 -0.00002 0.00000 -0.00003 -0.00003 1.35400 A36 1.90326 0.00002 0.00000 0.00002 0.00002 1.90327 A37 2.35372 -0.00001 0.00000 0.00001 0.00001 2.35373 A38 2.02620 -0.00001 0.00000 -0.00002 -0.00002 2.02618 A39 1.90335 0.00003 0.00000 -0.00002 -0.00002 1.90333 A40 2.35358 -0.00001 0.00000 0.00000 0.00000 2.35358 A41 2.02625 -0.00002 0.00000 0.00001 0.00001 2.02626 D1 -0.00041 -0.00001 0.00000 -0.00031 -0.00031 -0.00072 D2 2.97300 -0.00003 0.00000 -0.00047 -0.00047 2.97253 D3 -2.97313 0.00001 0.00000 -0.00057 -0.00057 -2.97370 D4 0.00028 -0.00001 0.00000 -0.00072 -0.00072 -0.00045 D5 -1.21352 0.00011 0.00000 -0.00045 -0.00045 -1.21396 D6 1.75989 0.00009 0.00000 -0.00060 -0.00060 1.75929 D7 0.59996 -0.00003 0.00000 0.00005 0.00005 0.60000 D8 -2.95009 0.00003 0.00000 0.00039 0.00039 -2.94970 D9 -2.71111 -0.00007 0.00000 0.00030 0.00030 -2.71081 D10 0.02203 -0.00001 0.00000 0.00065 0.00065 0.02267 D11 2.23290 -0.00002 0.00000 -0.00022 -0.00022 2.23268 D12 -1.31715 0.00003 0.00000 0.00013 0.00013 -1.31702 D13 0.97070 0.00019 0.00000 0.00080 0.00080 0.97150 D14 -1.03217 0.00020 0.00000 0.00064 0.00064 -1.03153 D15 3.10095 0.00014 0.00000 0.00081 0.00081 3.10175 D16 -0.60079 0.00003 0.00000 0.00016 0.00016 -0.60063 D17 2.94743 0.00003 0.00000 0.00011 0.00011 2.94754 D18 2.70963 0.00005 0.00000 0.00032 0.00032 2.70995 D19 -0.02534 0.00005 0.00000 0.00027 0.00027 -0.02507 D20 0.57664 -0.00003 0.00000 0.00024 0.00024 0.57688 D21 2.74057 0.00000 0.00000 0.00040 0.00040 2.74097 D22 -1.52934 -0.00003 0.00000 0.00029 0.00029 -1.52905 D23 -2.95344 -0.00003 0.00000 0.00030 0.00030 -2.95315 D24 -0.78951 0.00001 0.00000 0.00045 0.00045 -0.78906 D25 1.22376 -0.00003 0.00000 0.00034 0.00034 1.22410 D26 -0.00278 0.00000 0.00000 -0.00045 -0.00045 -0.00323 D27 2.16278 -0.00001 0.00000 -0.00034 -0.00034 2.16244 D28 -2.09110 -0.00001 0.00000 -0.00041 -0.00041 -2.09151 D29 -2.16927 0.00004 0.00000 -0.00043 -0.00043 -2.16970 D30 -0.00370 0.00003 0.00000 -0.00033 -0.00033 -0.00402 D31 2.02560 0.00003 0.00000 -0.00039 -0.00039 2.02520 D32 2.08487 0.00001 0.00000 -0.00048 -0.00048 2.08439 D33 -2.03274 0.00000 0.00000 -0.00038 -0.00038 -2.03312 D34 -0.00345 -0.00001 0.00000 -0.00044 -0.00044 -0.00389 D35 -0.57240 0.00004 0.00000 0.00035 0.00035 -0.57205 D36 2.95940 -0.00002 0.00000 0.00002 0.00002 2.95942 D37 -2.73586 0.00003 0.00000 0.00024 0.00024 -2.73562 D38 0.79594 -0.00002 0.00000 -0.00009 -0.00009 0.79584 D39 1.53411 0.00004 0.00000 0.00030 0.00030 1.53441 D40 -1.21728 -0.00002 0.00000 -0.00003 -0.00003 -1.21731 D41 0.00143 -0.00003 0.00000 -0.00018 -0.00018 0.00125 D42 -2.63759 -0.00002 0.00000 -0.00005 -0.00005 -2.63764 D43 2.63829 -0.00001 0.00000 -0.00034 -0.00034 2.63795 D44 -0.00073 0.00000 0.00000 -0.00021 -0.00021 -0.00094 D45 -1.42031 0.00006 0.00000 -0.00029 -0.00029 -1.42060 D46 2.28710 0.00000 0.00000 -0.00012 -0.00012 2.28697 D47 0.01140 -0.00002 0.00000 -0.00022 -0.00022 0.01118 D48 -3.12649 -0.00006 0.00000 -0.00049 -0.00049 -3.12698 D49 2.68230 0.00007 0.00000 -0.00040 -0.00040 2.68190 D50 -0.45560 0.00003 0.00000 -0.00066 -0.00066 -0.45626 D51 -0.01016 0.00002 0.00000 0.00057 0.00057 -0.00959 D52 3.12778 0.00002 0.00000 0.00075 0.00075 3.12854 D53 -2.68296 0.00003 0.00000 0.00069 0.00069 -2.68227 D54 0.45499 0.00003 0.00000 0.00087 0.00087 0.45585 D55 0.01730 -0.00004 0.00000 -0.00071 -0.00071 0.01659 D56 -3.12142 -0.00004 0.00000 -0.00085 -0.00085 -3.12227 D57 -0.01775 0.00004 0.00000 0.00058 0.00058 -0.01718 D58 3.12092 0.00007 0.00000 0.00079 0.00079 3.12171 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000645 0.001200 YES Predicted change in Energy=-1.187605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299967 -0.640009 -0.351762 2 6 0 -1.304283 0.750575 -0.482752 3 6 0 -0.099303 1.430497 -0.309366 4 6 0 0.894002 0.929802 0.681583 5 6 0 0.900467 -0.585777 0.822020 6 6 0 -0.090780 -1.268352 -0.056018 7 1 0 -0.014165 2.495639 -0.579747 8 1 0 1.923822 1.296731 0.420558 9 1 0 1.932716 -0.985985 0.627896 10 1 0 -0.000162 -2.364948 -0.121047 11 1 0 -2.192913 1.270316 -0.868791 12 1 0 -2.185241 -1.228237 -0.633011 13 1 0 0.650548 -0.859342 1.885475 14 1 0 0.636904 1.391751 1.675985 15 6 0 0.749316 -0.795755 -2.000114 16 6 0 0.746623 0.608140 -2.132062 17 8 0 2.977442 -0.059256 -1.746233 18 1 0 0.042291 -1.485842 -2.466649 19 1 0 0.036642 1.196816 -2.717778 20 6 0 2.155419 1.062107 -1.978635 21 8 0 2.719972 2.143647 -2.012917 22 6 0 2.160216 -1.207618 -1.766606 23 8 0 2.729267 -2.274536 -1.600819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396746 0.000000 3 C 2.393822 1.394394 0.000000 4 C 2.888877 2.494044 1.489741 0.000000 5 C 2.494517 2.889496 2.518916 1.522086 0.000000 6 C 1.394422 2.393900 2.710727 2.519073 1.489774 7 H 3.396698 2.172340 1.102217 2.206256 3.506655 8 H 3.839304 3.396309 2.154929 1.123966 2.179969 9 H 3.395536 3.837621 3.293470 2.179920 1.124005 10 H 2.172128 3.396770 3.801407 3.507011 2.205891 11 H 2.171177 1.099463 2.172974 3.471117 3.984084 12 H 1.099465 2.171258 3.394813 3.983344 3.471522 13 H 2.976214 3.467232 3.259289 2.170176 1.126159 14 H 3.462843 2.973123 2.117810 1.126202 2.170102 15 C 2.634555 2.985095 2.921469 3.192175 2.833969 16 C 2.985946 2.635664 2.171194 2.835805 3.189939 17 O 4.536304 4.537112 3.708142 3.348619 3.344694 18 H 2.643829 3.278821 3.630283 4.058585 3.515953 19 H 3.280012 2.644344 2.423538 3.515966 4.056354 20 C 4.181340 3.782097 2.829478 2.947107 3.483403 21 O 5.164116 4.525117 3.370309 3.473891 4.335577 22 C 3.781114 4.181573 3.766779 3.487907 2.945274 23 O 4.523997 5.164388 4.836934 4.341123 3.473697 6 7 8 9 10 6 C 0.000000 7 H 3.801025 0.000000 8 H 3.296269 2.488731 0.000000 9 H 2.154531 4.167787 2.292130 0.000000 10 H 1.102254 4.882204 4.171683 2.489673 0.000000 11 H 3.394760 2.516328 4.314003 4.934752 4.310733 12 H 2.172855 4.310878 4.936585 4.313484 2.515709 13 H 2.118077 4.216048 2.901010 1.800416 2.591602 14 H 3.256609 2.594376 1.800356 2.903661 4.212833 15 C 2.169935 3.665190 3.408463 2.888436 2.560270 16 C 2.921031 2.559518 2.894102 3.400797 3.666214 17 O 3.705769 4.103400 2.764743 2.754409 4.101655 18 H 2.424078 4.406334 4.429316 3.660570 2.505291 19 H 3.630187 2.502139 3.663412 4.421906 4.408008 20 C 3.764692 2.952795 2.421738 3.322391 4.454422 21 O 4.834410 3.106989 2.696836 4.169924 5.595153 22 C 2.827858 4.455410 3.333367 2.415474 2.952035 23 O 3.369196 5.596748 4.181945 2.694816 3.106072 11 12 13 14 15 11 H 0.000000 12 H 2.509665 0.000000 13 H 4.495186 3.810585 0.000000 14 H 3.807689 4.490023 2.260861 0.000000 15 C 3.768985 3.266135 3.887365 4.279197 0.000000 16 C 3.267292 3.770313 4.278240 3.889384 1.410084 17 O 5.410198 5.409167 4.386784 4.392621 2.360389 18 H 3.891746 2.896634 4.438859 5.078929 1.092593 19 H 2.897425 3.894086 5.078840 4.438859 2.234566 20 C 4.492560 5.088980 4.570334 3.971247 2.330073 21 O 5.119392 6.110226 5.338345 4.302618 3.538889 22 C 5.088807 4.490930 3.967126 4.574782 1.488219 23 O 6.109803 5.117010 4.298616 5.343884 2.503286 16 17 18 19 20 16 C 0.000000 17 O 2.360263 0.000000 18 H 2.234455 3.342045 0.000000 19 H 1.092555 3.342144 2.694393 0.000000 20 C 1.488064 1.409677 3.345970 2.248043 0.000000 21 O 2.503216 2.233874 4.533105 2.931481 1.220502 22 C 2.329975 1.409614 2.247905 3.345983 2.279612 23 O 3.538774 2.233876 2.931134 4.533003 3.406646 21 22 23 21 O 0.000000 22 C 3.406608 0.000000 23 O 4.437370 1.220500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305291 -0.701615 -0.663267 2 6 0 -2.307191 0.695128 -0.665358 3 6 0 -1.372679 1.354533 0.132267 4 6 0 -0.969546 0.762549 1.438547 5 6 0 -0.964804 -0.759530 1.439673 6 6 0 -1.368435 -1.356188 0.135638 7 1 0 -1.213934 2.440130 0.026612 8 1 0 0.038800 1.150991 1.747821 9 1 0 0.047253 -1.141122 1.745474 10 1 0 -1.208652 -2.442065 0.034124 11 1 0 -2.915786 1.249608 -1.394045 12 1 0 -2.912652 -1.260052 -1.389961 13 1 0 -1.690306 -1.130672 2.216934 14 1 0 -1.700431 1.130163 2.212496 15 6 0 0.292920 -0.705540 -1.099342 16 6 0 0.292308 0.704544 -1.100380 17 8 0 2.076844 0.001500 0.275120 18 1 0 -0.064001 -1.348342 -1.907532 19 1 0 -0.066101 1.346050 -1.908890 20 6 0 1.424239 1.140597 -0.238449 21 8 0 1.884436 2.219967 0.097414 22 6 0 1.426247 -1.139014 -0.237677 23 8 0 1.888619 -2.217402 0.098347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199861 0.8806484 0.6753638 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7094304526 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518271 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390486 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276859 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.350D-02 DiagD=F ESCF= -1.411746 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373729 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.634D-03 DiagD=F ESCF= -1.374087 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.528D-04 DiagD=F ESCF= -1.374298 Diff=-0.211D-03 RMSDP= 0.157D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374205 Diff= 0.924D-04 RMSDP= 0.112D-04. It= 9 PL= 0.167D-04 DiagD=F ESCF= -1.374207 Diff=-0.201D-05 RMSDP= 0.170D-04. It= 10 PL= 0.806D-05 DiagD=F ESCF= -1.374211 Diff=-0.324D-05 RMSDP= 0.425D-05. It= 11 PL= 0.738D-05 DiagD=F ESCF= -1.374210 Diff= 0.104D-05 RMSDP= 0.322D-05. 3-point extrapolation. It= 12 PL= 0.539D-05 DiagD=F ESCF= -1.374210 Diff=-0.163D-06 RMSDP= 0.921D-05. It= 13 PL= 0.224D-04 DiagD=F ESCF= -1.374210 Diff=-0.578D-07 RMSDP= 0.364D-05. It= 14 PL= 0.559D-05 DiagD=F ESCF= -1.374210 Diff= 0.119D-06 RMSDP= 0.276D-05. It= 15 PL= 0.443D-05 DiagD=F ESCF= -1.374210 Diff=-0.119D-06 RMSDP= 0.921D-05. It= 16 PL= 0.716D-06 DiagD=F ESCF= -1.374211 Diff=-0.744D-06 RMSDP= 0.134D-06. It= 17 PL= 0.386D-06 DiagD=F ESCF= -1.374210 Diff= 0.582D-06 RMSDP= 0.995D-07. Energy= -0.050502279353 NIter= 18. Dipole moment= -2.074879 -0.002014 -0.699824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017645 0.000002186 0.000021562 2 6 0.000015066 0.000018138 -0.000012563 3 6 0.000028209 0.000016699 -0.000049547 4 6 -0.000016335 -0.000014149 0.000000054 5 6 -0.000011909 0.000013590 -0.000012432 6 6 -0.000021393 -0.000038967 0.000043450 7 1 -0.000020429 0.000015933 0.000055499 8 1 -0.000013553 -0.000015517 -0.000116032 9 1 -0.000000233 -0.000002046 -0.000005701 10 1 0.000018742 0.000002901 -0.000038505 11 1 0.000000578 -0.000005744 -0.000012809 12 1 -0.000012341 0.000016728 -0.000009067 13 1 0.000003968 0.000000394 0.000001109 14 1 0.000011440 0.000013667 -0.000003758 15 6 0.000091642 -0.000050616 -0.000070578 16 6 -0.000058016 0.000029298 0.000113681 17 8 0.000008990 0.000007825 -0.000006009 18 1 -0.000023715 0.000026197 0.000030444 19 1 0.000001751 -0.000025473 -0.000005357 20 6 0.000003895 -0.000019825 0.000016881 21 8 -0.000008978 -0.000003710 0.000038597 22 6 -0.000011252 0.000006816 -0.000012446 23 8 -0.000003773 0.000005678 0.000033528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116032 RMS 0.000031923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000154723 RMS 0.000037639 Search for a saddle point. Step number 51 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Eigenvalues --- -0.10361 0.00302 0.00812 0.01133 0.01329 Eigenvalues --- 0.01733 0.02074 0.02504 0.02587 0.02789 Eigenvalues --- 0.02970 0.03158 0.03441 0.03995 0.04344 Eigenvalues --- 0.04675 0.05063 0.06355 0.06570 0.07614 Eigenvalues --- 0.08485 0.08933 0.09297 0.09715 0.10453 Eigenvalues --- 0.10727 0.10898 0.11731 0.12576 0.13643 Eigenvalues --- 0.14962 0.17134 0.20129 0.20788 0.21404 Eigenvalues --- 0.23395 0.28073 0.29358 0.31363 0.32043 Eigenvalues --- 0.32522 0.33034 0.34102 0.35017 0.35788 Eigenvalues --- 0.35988 0.37061 0.37299 0.38559 0.39166 Eigenvalues --- 0.40945 0.42577 0.43201 0.48001 0.54960 Eigenvalues --- 0.62211 0.64157 0.72804 0.80655 0.96148 Eigenvalues --- 1.19167 1.20501 2.495471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17143 0.14149 0.00668 -0.12961 0.14774 R6 R7 R8 R9 R10 1 -0.00682 -0.12754 0.04296 0.00884 -0.02367 R11 R12 R13 R14 R15 1 0.00532 -0.00120 0.01224 0.00565 -0.00283 R16 R17 R18 R19 R20 1 0.00100 -0.02046 0.20290 0.04530 -0.01983 R21 R22 R23 R24 R25 1 -0.00338 0.00257 -0.00546 -0.00103 0.00367 R26 A1 A2 A3 A4 1 0.00636 -0.00214 0.01849 0.03643 -0.02482 A5 A6 A7 A8 A9 1 -0.12536 0.02974 -0.06460 0.04453 0.01419 A10 A11 A12 A13 A14 1 -0.04207 -0.03499 -0.01236 -0.03009 0.01398 A15 A16 A17 A18 A19 1 0.02832 -0.01026 0.03371 -0.03480 -0.04302 A20 A21 A22 A23 A24 1 -0.02170 0.03736 0.01126 0.01936 0.00121 A25 A26 A27 A28 A29 1 -0.04366 -0.04673 0.01536 -0.00845 -0.02024 A30 A31 A32 A33 A34 1 -0.04294 -0.09561 -0.04105 -0.00302 0.02435 A35 A36 A37 A38 A39 1 -0.08548 0.01963 -0.00562 -0.01402 0.01589 A40 A41 D1 D2 D3 1 -0.00517 -0.01079 0.00798 -0.02998 0.06663 D4 D5 D6 D7 D8 1 0.02868 0.13319 0.09523 0.20342 -0.00313 D9 D10 D11 D12 D13 1 0.14893 -0.05762 0.18487 -0.02169 0.10763 D14 D15 D16 D17 D18 1 0.13256 0.14371 -0.22320 0.03091 -0.18811 D19 D20 D21 D22 D23 1 0.06600 0.22714 0.20221 0.18396 -0.02036 D24 D25 D26 D27 D28 1 -0.04529 -0.06354 -0.01977 -0.05331 -0.04256 D29 D30 D31 D32 D33 1 -0.00811 -0.04165 -0.03090 0.02020 -0.01334 D34 D35 D36 D37 D38 1 -0.00259 -0.17874 0.03191 -0.12713 0.08352 D39 D40 D41 D42 D43 1 -0.14518 0.06547 -0.05393 0.22480 -0.21092 D44 D45 D46 D47 D48 1 0.06782 0.00512 0.17352 -0.01061 0.01646 D49 D50 D51 D52 D53 1 -0.14552 -0.11845 -0.10407 -0.10607 0.18705 D54 D55 D56 D57 D58 1 0.18505 0.09761 0.09918 -0.05518 -0.07654 RFO step: Lambda0=6.311601519D-10 Lambda=-1.29718519D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043766 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63947 0.00002 0.00000 0.00001 0.00001 2.63948 R2 2.63508 -0.00001 0.00000 0.00000 0.00000 2.63507 R3 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 R4 4.99611 0.00000 0.00000 -0.00011 -0.00011 4.99600 R5 2.63502 -0.00005 0.00000 -0.00003 -0.00003 2.63500 R6 2.07768 0.00000 0.00000 0.00000 0.00000 2.07769 R7 4.99709 -0.00004 0.00000 0.00044 0.00044 4.99752 R8 2.81520 -0.00007 0.00000 -0.00002 -0.00002 2.81518 R9 2.08289 0.00000 0.00000 0.00000 0.00000 2.08288 R10 2.87633 0.00004 0.00000 -0.00002 -0.00002 2.87631 R11 2.12399 -0.00002 0.00000 0.00001 0.00001 2.12400 R12 2.12821 0.00000 0.00000 0.00000 0.00000 2.12821 R13 2.81527 0.00001 0.00000 0.00001 0.00001 2.81527 R14 2.12406 0.00000 0.00000 0.00000 0.00000 2.12406 R15 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R16 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R17 5.22461 -0.00007 0.00000 0.00167 0.00167 5.22628 R18 2.66467 -0.00001 0.00000 0.00001 0.00001 2.66468 R19 2.06470 0.00001 0.00000 0.00000 0.00000 2.06470 R20 2.81233 0.00000 0.00000 -0.00002 -0.00002 2.81230 R21 2.06463 0.00000 0.00000 -0.00001 -0.00001 2.06462 R22 2.81203 0.00002 0.00000 0.00001 0.00001 2.81205 R23 2.66390 0.00000 0.00000 0.00000 0.00000 2.66391 R24 2.66378 -0.00002 0.00000 -0.00001 -0.00001 2.66378 R25 2.30641 -0.00001 0.00000 0.00000 0.00000 2.30642 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06144 0.00002 0.00000 0.00002 0.00002 2.06146 A2 2.10154 -0.00007 0.00000 -0.00002 -0.00002 2.10152 A3 1.81838 0.00006 0.00000 -0.00020 -0.00020 1.81819 A4 2.10761 0.00005 0.00000 0.00002 0.00002 2.10762 A5 1.14312 -0.00011 0.00000 0.00021 0.00021 1.14334 A6 1.60380 0.00005 0.00000 0.00007 0.00007 1.60387 A7 2.06137 0.00003 0.00000 0.00002 0.00002 2.06138 A8 2.10141 -0.00001 0.00000 -0.00002 -0.00002 2.10139 A9 2.10785 -0.00002 0.00000 0.00000 0.00000 2.10784 A10 2.08865 -0.00002 0.00000 0.00001 0.00001 2.08866 A11 2.10303 0.00001 0.00000 0.00004 0.00004 2.10306 A12 2.02246 0.00000 0.00000 -0.00005 -0.00005 2.02241 A13 1.98107 0.00003 0.00000 0.00001 0.00001 1.98108 A14 1.92486 -0.00006 0.00000 -0.00013 -0.00013 1.92473 A15 1.87262 0.00000 0.00000 0.00004 0.00004 1.87266 A16 1.92048 0.00004 0.00000 0.00008 0.00008 1.92055 A17 1.90491 -0.00001 0.00000 0.00002 0.00002 1.90492 A18 1.85492 0.00001 0.00000 -0.00001 -0.00001 1.85491 A19 1.98123 0.00000 0.00000 0.00003 0.00003 1.98126 A20 1.92037 0.00001 0.00000 0.00000 0.00000 1.92037 A21 1.90505 -0.00001 0.00000 0.00000 0.00000 1.90505 A22 1.92424 -0.00001 0.00000 0.00003 0.00003 1.92427 A23 1.87298 0.00001 0.00000 -0.00002 -0.00002 1.87295 A24 1.85501 0.00000 0.00000 -0.00004 -0.00004 1.85497 A25 2.08923 -0.00004 0.00000 0.00002 0.00002 2.08925 A26 2.10259 0.00002 0.00000 0.00003 0.00003 2.10262 A27 2.02182 0.00003 0.00000 0.00001 0.00001 2.02184 A28 2.19894 0.00010 0.00000 -0.00013 -0.00013 2.19881 A29 1.86714 0.00000 0.00000 0.00004 0.00004 1.86718 A30 2.10098 -0.00007 0.00000 0.00004 0.00004 2.10102 A31 2.19919 0.00001 0.00000 -0.00003 -0.00003 2.19917 A32 1.86740 -0.00002 0.00000 -0.00004 -0.00004 1.86737 A33 2.10147 0.00000 0.00000 0.00000 0.00000 2.10147 A34 1.88346 -0.00003 0.00000 0.00001 0.00001 1.88346 A35 1.35400 -0.00001 0.00000 0.00002 0.00002 1.35402 A36 1.90327 0.00002 0.00000 0.00001 0.00001 1.90329 A37 2.35373 -0.00001 0.00000 0.00001 0.00001 2.35373 A38 2.02618 -0.00001 0.00000 -0.00002 -0.00002 2.02616 A39 1.90333 0.00002 0.00000 -0.00001 -0.00001 1.90332 A40 2.35358 -0.00001 0.00000 0.00001 0.00001 2.35359 A41 2.02626 -0.00001 0.00000 0.00001 0.00001 2.02627 D1 -0.00072 -0.00001 0.00000 -0.00019 -0.00019 -0.00091 D2 2.97253 -0.00002 0.00000 -0.00024 -0.00024 2.97229 D3 -2.97370 0.00001 0.00000 -0.00029 -0.00029 -2.97399 D4 -0.00045 0.00000 0.00000 -0.00034 -0.00034 -0.00079 D5 -1.21396 0.00009 0.00000 -0.00034 -0.00034 -1.21430 D6 1.75929 0.00007 0.00000 -0.00039 -0.00039 1.75890 D7 0.60000 -0.00002 0.00000 -0.00005 -0.00005 0.59996 D8 -2.94970 0.00002 0.00000 0.00014 0.00014 -2.94956 D9 -2.71081 -0.00006 0.00000 0.00005 0.00005 -2.71076 D10 0.02267 -0.00001 0.00000 0.00024 0.00024 0.02291 D11 2.23268 -0.00002 0.00000 -0.00019 -0.00019 2.23250 D12 -1.31702 0.00003 0.00000 0.00000 0.00000 -1.31702 D13 0.97150 0.00015 0.00000 0.00057 0.00057 0.97208 D14 -1.03153 0.00015 0.00000 0.00046 0.00046 -1.03107 D15 3.10175 0.00010 0.00000 0.00054 0.00054 3.10229 D16 -0.60063 0.00003 0.00000 0.00015 0.00015 -0.60048 D17 2.94754 0.00003 0.00000 0.00018 0.00018 2.94772 D18 2.70995 0.00004 0.00000 0.00021 0.00021 2.71016 D19 -0.02507 0.00004 0.00000 0.00024 0.00024 -0.02483 D20 0.57688 -0.00002 0.00000 0.00011 0.00011 0.57700 D21 2.74097 0.00000 0.00000 0.00011 0.00011 2.74108 D22 -1.52905 -0.00003 0.00000 0.00006 0.00006 -1.52899 D23 -2.95315 -0.00002 0.00000 0.00010 0.00010 -2.95305 D24 -0.78906 0.00000 0.00000 0.00010 0.00010 -0.78896 D25 1.22410 -0.00002 0.00000 0.00005 0.00005 1.22415 D26 -0.00323 0.00000 0.00000 -0.00031 -0.00031 -0.00354 D27 2.16244 -0.00001 0.00000 -0.00024 -0.00024 2.16220 D28 -2.09151 -0.00001 0.00000 -0.00030 -0.00030 -2.09181 D29 -2.16970 0.00003 0.00000 -0.00020 -0.00020 -2.16990 D30 -0.00402 0.00002 0.00000 -0.00013 -0.00013 -0.00416 D31 2.02520 0.00002 0.00000 -0.00018 -0.00018 2.02502 D32 2.08439 0.00001 0.00000 -0.00024 -0.00024 2.08415 D33 -2.03312 0.00000 0.00000 -0.00017 -0.00017 -2.03329 D34 -0.00389 0.00000 0.00000 -0.00023 -0.00023 -0.00412 D35 -0.57205 0.00003 0.00000 0.00030 0.00030 -0.57174 D36 2.95942 -0.00001 0.00000 0.00012 0.00012 2.95954 D37 -2.73562 0.00003 0.00000 0.00026 0.00026 -2.73537 D38 0.79584 -0.00001 0.00000 0.00007 0.00007 0.79592 D39 1.53441 0.00003 0.00000 0.00030 0.00030 1.53471 D40 -1.21731 -0.00001 0.00000 0.00012 0.00012 -1.21719 D41 0.00125 -0.00003 0.00000 -0.00027 -0.00027 0.00098 D42 -2.63764 -0.00002 0.00000 -0.00013 -0.00013 -2.63777 D43 2.63795 -0.00001 0.00000 -0.00033 -0.00033 2.63762 D44 -0.00094 0.00000 0.00000 -0.00019 -0.00019 -0.00113 D45 -1.42060 0.00006 0.00000 -0.00014 -0.00014 -1.42074 D46 2.28697 0.00000 0.00000 -0.00006 -0.00006 2.28692 D47 0.01118 -0.00002 0.00000 -0.00008 -0.00008 0.01110 D48 -3.12698 -0.00005 0.00000 -0.00024 -0.00024 -3.12722 D49 2.68190 0.00006 0.00000 -0.00020 -0.00020 2.68170 D50 -0.45626 0.00003 0.00000 -0.00036 -0.00036 -0.45662 D51 -0.00959 0.00001 0.00000 0.00041 0.00041 -0.00918 D52 3.12854 0.00001 0.00000 0.00058 0.00058 3.12912 D53 -2.68227 0.00003 0.00000 0.00054 0.00054 -2.68173 D54 0.45585 0.00003 0.00000 0.00072 0.00072 0.45657 D55 0.01659 -0.00003 0.00000 -0.00046 -0.00046 0.01613 D56 -3.12227 -0.00003 0.00000 -0.00059 -0.00059 -3.12286 D57 -0.01718 0.00003 0.00000 0.00033 0.00033 -0.01684 D58 3.12171 0.00005 0.00000 0.00046 0.00046 3.12217 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002202 0.001800 NO RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-6.454925D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299906 -0.640121 -0.351665 2 6 0 -1.304427 0.750454 -0.482800 3 6 0 -0.099590 1.430595 -0.309390 4 6 0 0.893805 0.930079 0.681541 5 6 0 0.900686 -0.585503 0.821840 6 6 0 -0.090615 -1.268290 -0.055979 7 1 0 -0.014623 2.495766 -0.579705 8 1 0 1.923484 1.297389 0.420471 9 1 0 1.932998 -0.985430 0.627470 10 1 0 0.000199 -2.364869 -0.121020 11 1 0 -2.193099 1.269990 -0.869019 12 1 0 -2.185174 -1.228474 -0.632677 13 1 0 0.651109 -0.859223 1.885340 14 1 0 0.636613 1.391884 1.675984 15 6 0 0.749195 -0.795748 -2.000206 16 6 0 0.746788 0.608174 -2.131904 17 8 0 2.977510 -0.059846 -1.746470 18 1 0 0.041956 -1.485501 -2.466911 19 1 0 0.037050 1.197056 -2.717698 20 6 0 2.155678 1.061793 -1.978229 21 8 0 2.720419 2.143260 -2.011752 22 6 0 2.159999 -1.208000 -1.766883 23 8 0 2.728776 -2.275070 -1.601130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396751 0.000000 3 C 2.393827 1.394380 0.000000 4 C 2.888842 2.494029 1.489730 0.000000 5 C 2.494534 2.889531 2.518906 1.522078 0.000000 6 C 1.394421 2.393918 2.710771 2.519096 1.489779 7 H 3.396725 2.172349 1.102215 2.206209 3.506613 8 H 3.839320 3.396240 2.154825 1.123972 2.180022 9 H 3.395528 3.837566 3.293372 2.179913 1.124006 10 H 2.172148 3.396788 3.801446 3.507038 2.205902 11 H 2.171169 1.099464 2.172960 3.471131 3.984139 12 H 1.099467 2.171252 3.394823 3.983294 3.471536 13 H 2.976349 3.467458 3.259395 2.170169 1.126163 14 H 3.462731 2.973116 2.117830 1.126201 2.170105 15 C 2.634525 2.985067 2.921626 3.192359 2.833919 16 C 2.986042 2.635768 2.171241 2.835615 3.189539 17 O 4.536352 4.537448 3.708795 3.349181 3.344508 18 H 2.643771 3.278557 3.630226 4.058746 3.516148 19 H 3.280363 2.644576 2.423459 3.515698 4.056071 20 C 4.181301 3.782270 2.829712 2.946871 3.482668 21 O 5.163924 4.525151 3.370219 3.473061 4.334377 22 C 3.781041 4.181705 3.767255 3.488468 2.945311 23 O 4.523770 5.164415 4.837375 4.341738 3.473807 6 7 8 9 10 6 C 0.000000 7 H 3.801076 0.000000 8 H 3.296408 2.488518 0.000000 9 H 2.154558 4.167640 2.292205 0.000000 10 H 1.102254 4.882252 4.171855 2.489739 0.000000 11 H 3.394752 2.516343 4.313907 4.934681 4.310715 12 H 2.172865 4.310923 4.936616 4.313511 2.515759 13 H 2.118067 4.216111 2.900992 1.800390 2.591551 14 H 3.256544 2.594378 1.800355 2.903725 4.212771 15 C 2.169930 3.665420 3.408791 2.888261 2.560171 16 C 2.920929 2.559701 2.893830 3.400120 3.666066 17 O 3.705602 4.104309 2.765627 2.753780 4.101171 18 H 2.424325 4.406271 4.429627 3.660779 2.505641 19 H 3.630286 2.502065 3.662896 4.421314 4.408107 20 C 3.764328 2.953363 2.421401 3.321202 4.453912 21 O 4.833801 3.107326 2.695610 4.168240 5.594434 22 C 2.827736 4.456036 3.334281 2.415366 2.951601 23 O 3.368985 5.597358 4.183041 2.695013 3.105467 11 12 13 14 15 11 H 0.000000 12 H 2.509631 0.000000 13 H 4.495504 3.810677 0.000000 14 H 3.807777 4.489841 2.260867 0.000000 15 C 3.768813 3.266177 3.887302 4.279343 0.000000 16 C 3.267386 3.770592 4.277927 3.889261 1.410088 17 O 5.410507 5.409208 4.386478 4.393235 2.360365 18 H 3.891203 2.896651 4.439074 5.079029 1.092593 19 H 2.897670 3.894713 5.078711 4.438679 2.234550 20 C 4.492834 5.089090 4.569595 3.971120 2.330051 21 O 5.119677 6.110260 5.337066 4.301884 3.538873 22 C 5.088817 4.490809 3.967005 4.575307 1.488207 23 O 6.109688 5.116656 4.298465 5.344453 2.503277 16 17 18 19 20 16 C 0.000000 17 O 2.360282 0.000000 18 H 2.234388 3.342006 0.000000 19 H 1.092549 3.342064 2.694258 0.000000 20 C 1.488072 1.409679 3.345943 2.248043 0.000000 21 O 2.503227 2.233864 4.533126 2.931575 1.220502 22 C 2.329999 1.409610 2.247921 3.345931 2.279616 23 O 3.538798 2.233878 2.931211 4.532965 3.406656 21 22 23 21 O 0.000000 22 C 3.406608 0.000000 23 O 4.437378 1.220499 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304986 -0.702955 -0.662717 2 6 0 -2.307617 0.693790 -0.665701 3 6 0 -1.373497 1.354209 0.131522 4 6 0 -0.969942 0.763205 1.438102 5 6 0 -0.964090 -0.758860 1.440037 6 6 0 -1.367678 -1.356552 0.136456 7 1 0 -1.215428 2.439848 0.025316 8 1 0 0.038131 1.152628 1.747053 9 1 0 0.048319 -1.139553 1.745798 10 1 0 -1.207239 -2.442386 0.035536 11 1 0 -2.916443 1.247465 -1.394807 12 1 0 -2.912246 -1.262155 -1.388911 13 1 0 -1.689096 -1.130115 2.217712 14 1 0 -1.701040 1.130713 2.211899 15 6 0 0.293129 -0.705791 -1.099192 16 6 0 0.292013 0.704296 -1.100541 17 8 0 2.077083 0.002120 0.274742 18 1 0 -0.063672 -1.348787 -1.907280 19 1 0 -0.066492 1.345468 -1.909267 20 6 0 1.423776 1.140895 -0.238654 21 8 0 1.883307 2.220487 0.097412 22 6 0 1.426727 -1.138718 -0.237629 23 8 0 1.889385 -2.216887 0.098703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200033 0.8806674 0.6753662 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7110845454 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518210 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390495 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276863 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411749 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373732 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374090 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.522D-04 DiagD=F ESCF= -1.374300 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374208 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374210 Diff=-0.199D-05 RMSDP= 0.168D-04. It= 10 PL= 0.801D-05 DiagD=F ESCF= -1.374213 Diff=-0.319D-05 RMSDP= 0.424D-05. It= 11 PL= 0.731D-05 DiagD=F ESCF= -1.374212 Diff= 0.101D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.535D-05 DiagD=F ESCF= -1.374212 Diff=-0.161D-06 RMSDP= 0.918D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374213 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.554D-05 DiagD=F ESCF= -1.374212 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.441D-05 DiagD=F ESCF= -1.374213 Diff=-0.119D-06 RMSDP= 0.918D-05. It= 16 PL= 0.742D-06 DiagD=F ESCF= -1.374213 Diff=-0.739D-06 RMSDP= 0.133D-06. It= 17 PL= 0.381D-06 DiagD=F ESCF= -1.374213 Diff= 0.577D-06 RMSDP= 0.988D-07. Energy= -0.050502375599 NIter= 18. Dipole moment= -2.074725 -0.002755 -0.699980 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016046 -0.000000812 0.000026217 2 6 0.000014664 0.000014826 -0.000017660 3 6 0.000028209 0.000012498 -0.000046680 4 6 -0.000010183 -0.000007522 0.000000489 5 6 -0.000013934 0.000007696 -0.000000964 6 6 -0.000016372 -0.000031040 0.000031145 7 1 -0.000021625 0.000014564 0.000046384 8 1 -0.000008971 -0.000023725 -0.000103263 9 1 -0.000001184 -0.000002549 -0.000008447 10 1 0.000014747 0.000002213 -0.000032554 11 1 -0.000001854 -0.000004726 -0.000007161 12 1 -0.000008374 0.000015151 -0.000014632 13 1 0.000002965 0.000001996 0.000000764 14 1 0.000010072 0.000012391 -0.000003652 15 6 0.000077793 -0.000038380 -0.000081938 16 6 -0.000046631 0.000026358 0.000106628 17 8 0.000006758 0.000011325 0.000004635 18 1 -0.000023674 0.000018277 0.000040036 19 1 -0.000002019 -0.000021047 -0.000003237 20 6 0.000003016 -0.000016184 0.000014482 21 8 -0.000007007 -0.000003169 0.000027675 22 6 -0.000009958 0.000007113 -0.000004229 23 8 -0.000002484 0.000004748 0.000025962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106628 RMS 0.000028896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120194 RMS 0.000030875 Search for a saddle point. Step number 52 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Eigenvalues --- -0.10241 0.00382 0.00793 0.01169 0.01318 Eigenvalues --- 0.01680 0.02088 0.02445 0.02664 0.02812 Eigenvalues --- 0.02980 0.03256 0.03486 0.03973 0.04312 Eigenvalues --- 0.04662 0.05044 0.06340 0.06613 0.07617 Eigenvalues --- 0.08486 0.08929 0.09282 0.09714 0.10452 Eigenvalues --- 0.10723 0.10883 0.11736 0.12570 0.13644 Eigenvalues --- 0.14959 0.17133 0.20038 0.20779 0.21385 Eigenvalues --- 0.23366 0.28038 0.29361 0.31366 0.32050 Eigenvalues --- 0.32513 0.33035 0.34102 0.35008 0.35785 Eigenvalues --- 0.35981 0.37062 0.37299 0.38558 0.39098 Eigenvalues --- 0.40930 0.42566 0.43166 0.47993 0.54914 Eigenvalues --- 0.62086 0.64144 0.72792 0.80396 0.96118 Eigenvalues --- 1.19167 1.20498 2.406541000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17093 0.14073 0.00669 -0.12478 0.14689 R6 R7 R8 R9 R10 1 -0.00685 -0.11574 0.04376 0.00865 -0.02450 R11 R12 R13 R14 R15 1 0.00649 -0.00137 0.01180 0.00573 -0.00252 R16 R17 R18 R19 R20 1 0.00091 -0.00371 0.20252 0.04512 -0.01972 R21 R22 R23 R24 R25 1 -0.00389 0.00224 -0.00550 -0.00096 0.00375 R26 A1 A2 A3 A4 1 0.00628 -0.00112 0.01968 0.03469 -0.02625 A5 A6 A7 A8 A9 1 -0.12068 0.03066 -0.06520 0.04361 0.01549 A10 A11 A12 A13 A14 1 -0.04171 -0.03415 -0.01366 -0.03027 0.01334 A15 A16 A17 A18 A19 1 0.02887 -0.01044 0.03459 -0.03520 -0.04230 A20 A21 A22 A23 A24 1 -0.02198 0.03814 0.01301 0.01845 -0.00107 A25 A26 A27 A28 A29 1 -0.04310 -0.04631 0.01474 -0.01284 -0.02039 A30 A31 A32 A33 A34 1 -0.04262 -0.09431 -0.04054 -0.00461 0.02466 A35 A36 A37 A38 A39 1 -0.08871 0.01924 -0.00526 -0.01397 0.01565 A40 A41 D1 D2 D3 1 -0.00524 -0.01047 0.00839 -0.03088 0.06206 D4 D5 D6 D7 D8 1 0.02279 0.12904 0.08977 0.20050 -0.00530 D9 D10 D11 D12 D13 1 0.15127 -0.05453 0.18176 -0.02404 0.11515 D14 D15 D16 D17 D18 1 0.13795 0.15243 -0.22267 0.03201 -0.18605 D19 D20 D21 D22 D23 1 0.06864 0.22825 0.20245 0.18370 -0.01932 D24 D25 D26 D27 D28 1 -0.04512 -0.06387 -0.02277 -0.05371 -0.04542 D29 D30 D31 D32 D33 1 -0.00999 -0.04093 -0.03264 0.01839 -0.01255 D34 D35 D36 D37 D38 1 -0.00426 -0.17437 0.03533 -0.12427 0.08543 D39 D40 D41 D42 D43 1 -0.14001 0.06968 -0.04995 0.22876 -0.21499 D44 D45 D46 D47 D48 1 0.06371 -0.00179 0.17603 -0.00723 0.01666 D49 D50 D51 D52 D53 1 -0.15131 -0.12741 -0.10049 -0.09716 0.18966 D54 D55 D56 D57 D58 1 0.19299 0.09614 0.09350 -0.05629 -0.07516 RFO step: Lambda0=5.955744301D-10 Lambda=-1.16384687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041489 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63948 0.00001 0.00000 0.00001 0.00001 2.63949 R2 2.63507 -0.00001 0.00000 -0.00002 -0.00002 2.63506 R3 2.07769 0.00000 0.00000 0.00000 0.00000 2.07770 R4 4.99600 0.00000 0.00000 -0.00043 -0.00043 4.99557 R5 2.63500 -0.00004 0.00000 -0.00001 -0.00001 2.63498 R6 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 R7 4.99752 -0.00004 0.00000 0.00040 0.00040 4.99793 R8 2.81518 -0.00005 0.00000 0.00000 0.00000 2.81519 R9 2.08288 0.00000 0.00000 0.00000 0.00000 2.08289 R10 2.87631 0.00004 0.00000 -0.00001 -0.00001 2.87630 R11 2.12400 -0.00002 0.00000 0.00001 0.00001 2.12401 R12 2.12821 0.00000 0.00000 -0.00001 -0.00001 2.12820 R13 2.81527 0.00001 0.00000 -0.00001 -0.00001 2.81527 R14 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R16 2.08296 0.00000 0.00000 0.00000 0.00000 2.08296 R17 5.22628 -0.00007 0.00000 0.00142 0.00142 5.22769 R18 2.66468 -0.00001 0.00000 0.00002 0.00002 2.66470 R19 2.06470 0.00001 0.00000 -0.00001 -0.00001 2.06469 R20 2.81230 0.00000 0.00000 -0.00003 -0.00003 2.81227 R21 2.06462 0.00000 0.00000 0.00000 0.00000 2.06462 R22 2.81205 0.00001 0.00000 0.00002 0.00002 2.81207 R23 2.66391 0.00000 0.00000 0.00000 0.00000 2.66391 R24 2.66378 -0.00002 0.00000 0.00000 0.00000 2.66377 R25 2.30642 -0.00001 0.00000 0.00000 0.00000 2.30642 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06146 0.00002 0.00000 0.00003 0.00003 2.06149 A2 2.10152 -0.00006 0.00000 -0.00002 -0.00002 2.10150 A3 1.81819 0.00004 0.00000 -0.00024 -0.00024 1.81795 A4 2.10762 0.00004 0.00000 0.00000 0.00000 2.10762 A5 1.14334 -0.00009 0.00000 0.00028 0.00028 1.14361 A6 1.60387 0.00004 0.00000 0.00002 0.00002 1.60389 A7 2.06138 0.00002 0.00000 0.00001 0.00001 2.06140 A8 2.10139 -0.00001 0.00000 -0.00004 -0.00004 2.10135 A9 2.10784 -0.00001 0.00000 0.00001 0.00001 2.10785 A10 2.08866 -0.00001 0.00000 0.00004 0.00004 2.08870 A11 2.10306 0.00001 0.00000 -0.00002 -0.00002 2.10304 A12 2.02241 0.00000 0.00000 -0.00004 -0.00004 2.02237 A13 1.98108 0.00002 0.00000 0.00000 0.00000 1.98109 A14 1.92473 -0.00005 0.00000 -0.00013 -0.00013 1.92459 A15 1.87266 0.00000 0.00000 0.00005 0.00005 1.87271 A16 1.92055 0.00003 0.00000 0.00004 0.00004 1.92059 A17 1.90492 -0.00001 0.00000 0.00005 0.00005 1.90497 A18 1.85491 0.00001 0.00000 0.00000 0.00000 1.85491 A19 1.98126 0.00000 0.00000 0.00004 0.00004 1.98130 A20 1.92037 0.00001 0.00000 -0.00002 -0.00002 1.92035 A21 1.90505 -0.00001 0.00000 0.00002 0.00002 1.90507 A22 1.92427 -0.00001 0.00000 -0.00001 -0.00001 1.92425 A23 1.87295 0.00001 0.00000 0.00001 0.00001 1.87297 A24 1.85497 0.00000 0.00000 -0.00004 -0.00004 1.85493 A25 2.08925 -0.00003 0.00000 0.00005 0.00005 2.08930 A26 2.10262 0.00002 0.00000 0.00001 0.00001 2.10263 A27 2.02184 0.00002 0.00000 0.00002 0.00002 2.02186 A28 2.19881 0.00008 0.00000 -0.00011 -0.00011 2.19870 A29 1.86718 0.00000 0.00000 0.00004 0.00004 1.86722 A30 2.10102 -0.00006 0.00000 0.00009 0.00009 2.10111 A31 2.19917 0.00000 0.00000 -0.00008 -0.00008 2.19908 A32 1.86737 -0.00001 0.00000 -0.00004 -0.00004 1.86732 A33 2.10147 0.00000 0.00000 -0.00002 -0.00002 2.10145 A34 1.88346 -0.00002 0.00000 0.00001 0.00001 1.88347 A35 1.35402 0.00000 0.00000 0.00015 0.00015 1.35416 A36 1.90329 0.00002 0.00000 0.00002 0.00002 1.90330 A37 2.35373 -0.00001 0.00000 0.00000 0.00000 2.35373 A38 2.02616 -0.00001 0.00000 -0.00002 -0.00002 2.02614 A39 1.90332 0.00002 0.00000 -0.00001 -0.00001 1.90331 A40 2.35359 -0.00001 0.00000 0.00001 0.00001 2.35360 A41 2.02627 -0.00001 0.00000 0.00000 0.00000 2.02627 D1 -0.00091 -0.00001 0.00000 -0.00017 -0.00017 -0.00108 D2 2.97229 -0.00002 0.00000 -0.00029 -0.00029 2.97200 D3 -2.97399 0.00001 0.00000 -0.00024 -0.00024 -2.97422 D4 -0.00079 0.00000 0.00000 -0.00035 -0.00035 -0.00114 D5 -1.21430 0.00007 0.00000 -0.00038 -0.00038 -1.21468 D6 1.75890 0.00006 0.00000 -0.00049 -0.00049 1.75841 D7 0.59996 -0.00002 0.00000 -0.00011 -0.00011 0.59985 D8 -2.94956 0.00002 0.00000 0.00013 0.00013 -2.94943 D9 -2.71076 -0.00005 0.00000 -0.00005 -0.00005 -2.71081 D10 0.02291 -0.00001 0.00000 0.00019 0.00019 0.02310 D11 2.23250 -0.00002 0.00000 -0.00027 -0.00027 2.23223 D12 -1.31702 0.00002 0.00000 -0.00003 -0.00003 -1.31705 D13 0.97208 0.00012 0.00000 0.00053 0.00053 0.97261 D14 -1.03107 0.00012 0.00000 0.00039 0.00039 -1.03068 D15 3.10229 0.00008 0.00000 0.00047 0.00047 3.10276 D16 -0.60048 0.00002 0.00000 0.00021 0.00021 -0.60026 D17 2.94772 0.00002 0.00000 0.00029 0.00029 2.94801 D18 2.71016 0.00003 0.00000 0.00034 0.00034 2.71049 D19 -0.02483 0.00003 0.00000 0.00041 0.00041 -0.02441 D20 0.57700 -0.00002 0.00000 0.00003 0.00003 0.57703 D21 2.74108 0.00000 0.00000 -0.00002 -0.00002 2.74106 D22 -1.52899 -0.00002 0.00000 -0.00006 -0.00006 -1.52905 D23 -2.95305 -0.00002 0.00000 -0.00004 -0.00004 -2.95309 D24 -0.78896 -0.00001 0.00000 -0.00009 -0.00009 -0.78905 D25 1.22415 -0.00002 0.00000 -0.00013 -0.00013 1.22402 D26 -0.00354 0.00000 0.00000 -0.00028 -0.00028 -0.00382 D27 2.16220 -0.00001 0.00000 -0.00029 -0.00029 2.16191 D28 -2.09181 -0.00001 0.00000 -0.00033 -0.00033 -2.09215 D29 -2.16990 0.00003 0.00000 -0.00014 -0.00014 -2.17003 D30 -0.00416 0.00002 0.00000 -0.00014 -0.00014 -0.00430 D31 2.02502 0.00002 0.00000 -0.00019 -0.00019 2.02483 D32 2.08415 0.00001 0.00000 -0.00019 -0.00019 2.08396 D33 -2.03329 0.00000 0.00000 -0.00019 -0.00019 -2.03348 D34 -0.00412 0.00000 0.00000 -0.00024 -0.00024 -0.00436 D35 -0.57174 0.00002 0.00000 0.00034 0.00034 -0.57140 D36 2.95954 -0.00001 0.00000 0.00012 0.00012 2.95966 D37 -2.73537 0.00002 0.00000 0.00035 0.00035 -2.73502 D38 0.79592 -0.00001 0.00000 0.00012 0.00012 0.79604 D39 1.53471 0.00002 0.00000 0.00040 0.00040 1.53511 D40 -1.21719 -0.00001 0.00000 0.00017 0.00017 -1.21701 D41 0.00098 -0.00003 0.00000 -0.00054 -0.00054 0.00044 D42 -2.63777 -0.00001 0.00000 -0.00024 -0.00024 -2.63801 D43 2.63762 -0.00001 0.00000 -0.00045 -0.00045 2.63717 D44 -0.00113 0.00001 0.00000 -0.00015 -0.00015 -0.00128 D45 -1.42074 0.00005 0.00000 -0.00004 -0.00004 -1.42078 D46 2.28692 0.00000 0.00000 -0.00011 -0.00011 2.28680 D47 0.01110 -0.00002 0.00000 -0.00013 -0.00013 0.01097 D48 -3.12722 -0.00004 0.00000 -0.00028 -0.00028 -3.12750 D49 2.68170 0.00005 0.00000 -0.00012 -0.00012 2.68159 D50 -0.45662 0.00003 0.00000 -0.00027 -0.00027 -0.45689 D51 -0.00918 0.00001 0.00000 0.00039 0.00039 -0.00880 D52 3.12912 0.00001 0.00000 0.00060 0.00060 3.12972 D53 -2.68173 0.00002 0.00000 0.00069 0.00069 -2.68104 D54 0.45657 0.00002 0.00000 0.00090 0.00090 0.45747 D55 0.01613 -0.00002 0.00000 -0.00047 -0.00047 0.01567 D56 -3.12286 -0.00002 0.00000 -0.00064 -0.00064 -3.12350 D57 -0.01684 0.00003 0.00000 0.00037 0.00037 -0.01647 D58 3.12217 0.00004 0.00000 0.00049 0.00049 3.12266 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002170 0.001800 NO RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-5.789940D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299848 -0.640250 -0.351581 2 6 0 -1.304546 0.750310 -0.482904 3 6 0 -0.099845 1.430658 -0.309427 4 6 0 0.893647 0.930314 0.681497 5 6 0 0.900875 -0.585268 0.821716 6 6 0 -0.090495 -1.268262 -0.055857 7 1 0 -0.015107 2.495877 -0.579629 8 1 0 1.923204 1.297900 0.420317 9 1 0 1.933228 -0.984957 0.627047 10 1 0 0.000468 -2.364829 -0.120873 11 1 0 -2.193220 1.269625 -0.869419 12 1 0 -2.185086 -1.228730 -0.632431 13 1 0 0.651688 -0.859112 1.885276 14 1 0 0.636432 1.392055 1.675958 15 6 0 0.749073 -0.795688 -2.000278 16 6 0 0.746931 0.608271 -2.131704 17 8 0 2.977579 -0.060371 -1.746763 18 1 0 0.041559 -1.485109 -2.467039 19 1 0 0.037454 1.197299 -2.717662 20 6 0 2.155925 1.061542 -1.977845 21 8 0 2.720841 2.142940 -2.010603 22 6 0 2.159780 -1.208319 -1.767160 23 8 0 2.728296 -2.275531 -1.601427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396755 0.000000 3 C 2.393834 1.394372 0.000000 4 C 2.888830 2.494050 1.489732 0.000000 5 C 2.494560 2.889582 2.518905 1.522072 0.000000 6 C 1.394412 2.393934 2.710821 2.519119 1.489775 7 H 3.396742 2.172329 1.102217 2.206187 3.506600 8 H 3.839311 3.396179 2.154733 1.123976 2.180045 9 H 3.395484 3.837489 3.293260 2.179898 1.124010 10 H 2.172147 3.396796 3.801492 3.507070 2.205912 11 H 2.171150 1.099464 2.172957 3.471198 3.984217 12 H 1.099469 2.171246 3.394835 3.983274 3.471562 13 H 2.976561 3.467761 3.259535 2.170178 1.126163 14 H 3.462710 2.973200 2.117865 1.126196 2.170130 15 C 2.634471 2.984943 2.921686 3.192476 2.833896 16 C 2.986125 2.635769 2.171184 2.835372 3.189188 17 O 4.536427 4.537746 3.709398 3.349727 3.344442 18 H 2.643543 3.278093 3.630011 4.058768 3.516254 19 H 3.280747 2.644789 2.423407 3.515485 4.055889 20 C 4.181291 3.782404 2.829905 2.946637 3.482050 21 O 5.163762 4.525155 3.370106 3.472248 4.333293 22 C 3.780951 4.181758 3.767637 3.488950 2.945389 23 O 4.523517 5.164362 4.837715 4.342249 3.473914 6 7 8 9 10 6 C 0.000000 7 H 3.801153 0.000000 8 H 3.296500 2.488391 0.000000 9 H 2.154547 4.167527 2.292220 0.000000 10 H 1.102253 4.882332 4.171976 2.489778 0.000000 11 H 3.394731 2.516316 4.313833 4.934584 4.310666 12 H 2.172858 4.310951 4.936616 4.313492 2.515762 13 H 2.118074 4.216197 2.900958 1.800366 2.591506 14 H 3.256515 2.594340 1.800356 2.903804 4.212747 15 C 2.170016 3.665599 3.408955 2.888059 2.560229 16 C 2.920923 2.559824 2.893443 3.399467 3.666056 17 O 3.705568 4.105213 2.766377 2.753271 4.100882 18 H 2.424511 4.406107 4.429734 3.660865 2.506010 19 H 3.630505 2.502051 3.662388 4.420778 4.408337 20 C 3.764096 2.953931 2.420992 3.320123 4.453578 21 O 4.833316 3.107679 2.694381 4.166686 5.593880 22 C 2.827700 4.456618 3.334990 2.415253 2.951340 23 O 3.368822 5.597917 4.183902 2.695147 3.105006 11 12 13 14 15 11 H 0.000000 12 H 2.509583 0.000000 13 H 4.495927 3.810872 0.000000 14 H 3.808000 4.489782 2.260928 0.000000 15 C 3.768480 3.266163 3.887291 4.279441 0.000000 16 C 3.267299 3.770824 4.277663 3.889064 1.410098 17 O 5.410709 5.409243 4.386280 4.393805 2.360339 18 H 3.890397 2.896458 4.439231 5.079013 1.092585 19 H 2.897782 3.895317 5.078695 4.438537 2.234511 20 C 4.492991 5.089191 4.568954 3.970942 2.330030 21 O 5.119861 6.110290 5.335877 4.301084 3.538858 22 C 5.088689 4.490645 3.966935 4.575762 1.488188 23 O 6.109442 5.116256 4.298330 5.344936 2.503267 16 17 18 19 20 16 C 0.000000 17 O 2.360307 0.000000 18 H 2.234332 3.341988 0.000000 19 H 1.092548 3.341962 2.694094 0.000000 20 C 1.488083 1.409681 3.345935 2.248039 0.000000 21 O 2.503237 2.233854 4.533170 2.931679 1.220503 22 C 2.330028 1.409608 2.247955 3.345851 2.279621 23 O 3.538829 2.233875 2.931315 4.532898 3.406663 21 22 23 21 O 0.000000 22 C 3.406610 0.000000 23 O 4.437383 1.220500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304743 -0.704069 -0.662213 2 6 0 -2.307920 0.692677 -0.666055 3 6 0 -1.374141 1.353964 0.130832 4 6 0 -0.970224 0.763841 1.437701 5 6 0 -0.963502 -0.758214 1.440397 6 6 0 -1.367133 -1.356840 0.137263 7 1 0 -1.216711 2.439650 0.024135 8 1 0 0.037668 1.154033 1.746288 9 1 0 0.049227 -1.138158 1.746044 10 1 0 -1.206207 -2.442655 0.036901 11 1 0 -2.916828 1.245630 -1.395642 12 1 0 -2.911900 -1.263937 -1.387983 13 1 0 -1.688018 -1.129511 2.218510 14 1 0 -1.701428 1.131367 2.211381 15 6 0 0.293257 -0.705993 -1.099051 16 6 0 0.291749 0.704104 -1.100644 17 8 0 2.077348 0.002571 0.274323 18 1 0 -0.063597 -1.349129 -1.906995 19 1 0 -0.066724 1.344961 -1.909630 20 6 0 1.423430 1.141106 -0.238833 21 8 0 1.882389 2.220863 0.097480 22 6 0 1.427090 -1.138512 -0.237625 23 8 0 1.889930 -2.216513 0.098992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200153 0.8806874 0.6753702 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7128036549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518200 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390496 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276865 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.351D-02 DiagD=F ESCF= -1.411752 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.151D-02 DiagD=F ESCF= -1.373734 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.633D-03 DiagD=F ESCF= -1.374092 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.523D-04 DiagD=F ESCF= -1.374303 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374210 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374212 Diff=-0.199D-05 RMSDP= 0.168D-04. It= 10 PL= 0.802D-05 DiagD=F ESCF= -1.374216 Diff=-0.319D-05 RMSDP= 0.424D-05. It= 11 PL= 0.732D-05 DiagD=F ESCF= -1.374214 Diff= 0.102D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.537D-05 DiagD=F ESCF= -1.374215 Diff=-0.161D-06 RMSDP= 0.918D-05. It= 13 PL= 0.223D-04 DiagD=F ESCF= -1.374215 Diff=-0.575D-07 RMSDP= 0.363D-05. It= 14 PL= 0.555D-05 DiagD=F ESCF= -1.374215 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.441D-05 DiagD=F ESCF= -1.374215 Diff=-0.119D-06 RMSDP= 0.916D-05. It= 16 PL= 0.686D-06 DiagD=F ESCF= -1.374215 Diff=-0.737D-06 RMSDP= 0.130D-06. It= 17 PL= 0.375D-06 DiagD=F ESCF= -1.374215 Diff= 0.575D-06 RMSDP= 0.964D-07. Energy= -0.050502455712 NIter= 18. Dipole moment= -2.074571 -0.003272 -0.700122 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011293 -0.000003824 0.000029694 2 6 0.000017799 0.000010389 -0.000020251 3 6 0.000025729 0.000010235 -0.000040883 4 6 -0.000012985 -0.000002220 -0.000005659 5 6 -0.000010289 0.000004030 0.000007375 6 6 -0.000014006 -0.000023209 0.000020923 7 1 -0.000018076 0.000011530 0.000038290 8 1 -0.000003919 -0.000027697 -0.000090034 9 1 -0.000001242 -0.000002731 -0.000007897 10 1 0.000013645 0.000002192 -0.000028749 11 1 -0.000004460 -0.000001577 0.000001730 12 1 -0.000005990 0.000014347 -0.000018789 13 1 -0.000000012 0.000004120 0.000000735 14 1 0.000007831 0.000009657 -0.000002659 15 6 0.000066951 -0.000023726 -0.000085864 16 6 -0.000034164 0.000012511 0.000090054 17 8 0.000002393 0.000017032 0.000015532 18 1 -0.000021858 0.000008188 0.000043165 19 1 -0.000006544 -0.000013733 0.000002667 20 6 0.000004041 -0.000013004 0.000016257 21 8 -0.000004374 -0.000002434 0.000015002 22 6 -0.000010434 0.000006877 0.000000685 23 8 -0.000001326 0.000003048 0.000018673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090054 RMS 0.000025482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092526 RMS 0.000025147 Search for a saddle point. Step number 53 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Eigenvalues --- -0.10076 0.00426 0.00790 0.01182 0.01312 Eigenvalues --- 0.01570 0.02106 0.02374 0.02696 0.02832 Eigenvalues --- 0.02984 0.03289 0.03589 0.03934 0.04273 Eigenvalues --- 0.04644 0.05022 0.06306 0.06635 0.07619 Eigenvalues --- 0.08485 0.08923 0.09249 0.09715 0.10442 Eigenvalues --- 0.10718 0.10870 0.11736 0.12560 0.13619 Eigenvalues --- 0.14957 0.17130 0.19904 0.20774 0.21362 Eigenvalues --- 0.23329 0.27993 0.29356 0.31370 0.32058 Eigenvalues --- 0.32497 0.33020 0.34100 0.34999 0.35779 Eigenvalues --- 0.35974 0.37063 0.37299 0.38547 0.39018 Eigenvalues --- 0.40914 0.42551 0.43135 0.47989 0.54841 Eigenvalues --- 0.61971 0.64132 0.72770 0.80056 0.96093 Eigenvalues --- 1.19165 1.20493 2.286151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.17049 0.13979 0.00667 -0.12274 0.14619 R6 R7 R8 R9 R10 1 -0.00688 -0.10507 0.04513 0.00847 -0.02576 R11 R12 R13 R14 R15 1 0.00845 -0.00171 0.01113 0.00590 -0.00215 R16 R17 R18 R19 R20 1 0.00078 -0.00099 0.20225 0.04450 -0.01998 R21 R22 R23 R24 R25 1 -0.00481 0.00181 -0.00581 -0.00062 0.00387 R26 A1 A2 A3 A4 1 0.00617 0.00004 0.02178 0.03345 -0.02873 A5 A6 A7 A8 A9 1 -0.11501 0.02986 -0.06596 0.04270 0.01687 A10 A11 A12 A13 A14 1 -0.04048 -0.03380 -0.01556 -0.03062 0.01314 A15 A16 A17 A18 A19 1 0.02978 -0.01182 0.03629 -0.03581 -0.04134 A20 A21 A22 A23 A24 1 -0.02274 0.03959 0.01513 0.01729 -0.00394 A25 A26 A27 A28 A29 1 -0.04197 -0.04648 0.01364 -0.01880 -0.02051 A30 A31 A32 A33 A34 1 -0.04133 -0.09276 -0.03986 -0.00698 0.02530 A35 A36 A37 A38 A39 1 -0.09187 0.01855 -0.00483 -0.01369 0.01515 A40 A41 D1 D2 D3 1 -0.00503 -0.01017 0.00993 -0.03111 0.05867 D4 D5 D6 D7 D8 1 0.01763 0.12464 0.08360 0.19595 -0.01063 D9 D10 D11 D12 D13 1 0.15213 -0.05445 0.17808 -0.02850 0.12061 D14 D15 D16 D17 D18 1 0.14123 0.15957 -0.22115 0.03485 -0.18251 D19 D20 D21 D22 D23 1 0.07349 0.22673 0.19871 0.17963 -0.02162 D24 D25 D26 D27 D28 1 -0.04964 -0.06873 -0.02367 -0.05171 -0.04649 D29 D30 D31 D32 D33 1 -0.00930 -0.03735 -0.03212 0.01961 -0.00843 D34 D35 D36 D37 D38 1 -0.00320 -0.17017 0.04008 -0.12140 0.08885 D39 D40 D41 D42 D43 1 -0.13420 0.07605 -0.04645 0.23307 -0.22039 D44 D45 D46 D47 D48 1 0.05913 -0.00849 0.18006 -0.00190 0.01898 D49 D50 D51 D52 D53 1 -0.15677 -0.13590 -0.09809 -0.08775 0.19156 D54 D55 D56 D57 D58 1 0.20190 0.09709 0.08892 -0.06011 -0.07659 RFO step: Lambda0=1.421831750D-10 Lambda=-7.82341394D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019194 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00001 0.00000 -0.00001 -0.00001 2.63948 R2 2.63506 -0.00001 0.00000 0.00000 0.00000 2.63505 R3 2.07770 0.00000 0.00000 0.00000 0.00000 2.07770 R4 4.99557 0.00000 0.00000 -0.00025 -0.00025 4.99532 R5 2.63498 -0.00003 0.00000 -0.00001 -0.00001 2.63497 R6 2.07769 0.00000 0.00000 0.00000 0.00000 2.07769 R7 4.99793 -0.00003 0.00000 0.00022 0.00022 4.99815 R8 2.81519 -0.00005 0.00000 0.00000 0.00000 2.81519 R9 2.08289 0.00000 0.00000 0.00000 0.00000 2.08289 R10 2.87630 0.00003 0.00000 -0.00002 -0.00002 2.87628 R11 2.12401 -0.00001 0.00000 0.00002 0.00002 2.12403 R12 2.12820 0.00000 0.00000 -0.00001 -0.00001 2.12819 R13 2.81527 0.00000 0.00000 0.00000 0.00000 2.81526 R14 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R15 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R16 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R17 5.22769 -0.00006 0.00000 0.00007 0.00007 5.22777 R18 2.66470 -0.00001 0.00000 0.00002 0.00002 2.66472 R19 2.06469 0.00001 0.00000 0.00000 0.00000 2.06469 R20 2.81227 0.00000 0.00000 -0.00003 -0.00003 2.81224 R21 2.06462 0.00000 0.00000 -0.00001 -0.00001 2.06461 R22 2.81207 0.00001 0.00000 0.00001 0.00001 2.81208 R23 2.66391 0.00000 0.00000 0.00000 0.00000 2.66391 R24 2.66377 -0.00001 0.00000 0.00001 0.00001 2.66378 R25 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R26 2.30641 0.00000 0.00000 0.00000 0.00000 2.30641 A1 2.06149 0.00002 0.00000 0.00002 0.00002 2.06151 A2 2.10150 -0.00005 0.00000 0.00000 0.00000 2.10150 A3 1.81795 0.00004 0.00000 -0.00011 -0.00011 1.81784 A4 2.10762 0.00003 0.00000 -0.00002 -0.00002 2.10760 A5 1.14361 -0.00008 0.00000 0.00017 0.00017 1.14378 A6 1.60389 0.00004 0.00000 0.00000 0.00000 1.60388 A7 2.06140 0.00001 0.00000 0.00001 0.00001 2.06141 A8 2.10135 -0.00001 0.00000 -0.00002 -0.00002 2.10133 A9 2.10785 -0.00001 0.00000 -0.00001 -0.00001 2.10784 A10 2.08870 -0.00001 0.00000 0.00005 0.00005 2.08875 A11 2.10304 0.00001 0.00000 -0.00001 -0.00001 2.10303 A12 2.02237 0.00000 0.00000 -0.00006 -0.00006 2.02231 A13 1.98109 0.00002 0.00000 0.00001 0.00001 1.98110 A14 1.92459 -0.00004 0.00000 -0.00010 -0.00010 1.92450 A15 1.87271 0.00000 0.00000 0.00007 0.00007 1.87277 A16 1.92059 0.00002 0.00000 -0.00003 -0.00003 1.92056 A17 1.90497 -0.00001 0.00000 0.00006 0.00006 1.90503 A18 1.85491 0.00001 0.00000 -0.00001 -0.00001 1.85490 A19 1.98130 0.00000 0.00000 0.00002 0.00002 1.98132 A20 1.92035 0.00001 0.00000 -0.00003 -0.00003 1.92033 A21 1.90507 0.00000 0.00000 0.00003 0.00003 1.90510 A22 1.92425 -0.00001 0.00000 0.00001 0.00001 1.92426 A23 1.87297 0.00001 0.00000 -0.00001 -0.00001 1.87296 A24 1.85493 0.00000 0.00000 -0.00003 -0.00003 1.85490 A25 2.08930 -0.00003 0.00000 0.00002 0.00002 2.08932 A26 2.10263 0.00002 0.00000 0.00000 0.00000 2.10263 A27 2.02186 0.00002 0.00000 0.00000 0.00000 2.02186 A28 2.19870 0.00007 0.00000 -0.00013 -0.00013 2.19857 A29 1.86722 0.00000 0.00000 0.00002 0.00002 1.86724 A30 2.10111 -0.00005 0.00000 0.00008 0.00008 2.10119 A31 2.19908 0.00000 0.00000 -0.00004 -0.00004 2.19905 A32 1.86732 -0.00001 0.00000 -0.00002 -0.00002 1.86730 A33 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A34 1.88347 -0.00002 0.00000 0.00001 0.00001 1.88348 A35 1.35416 0.00000 0.00000 0.00005 0.00005 1.35421 A36 1.90330 0.00001 0.00000 0.00000 0.00000 1.90331 A37 2.35373 -0.00001 0.00000 0.00000 0.00000 2.35374 A38 2.02614 -0.00001 0.00000 -0.00001 -0.00001 2.02614 A39 1.90331 0.00002 0.00000 -0.00001 -0.00001 1.90330 A40 2.35360 -0.00001 0.00000 0.00001 0.00001 2.35362 A41 2.02627 -0.00001 0.00000 0.00000 0.00000 2.02627 D1 -0.00108 0.00000 0.00000 -0.00006 -0.00006 -0.00113 D2 2.97200 -0.00001 0.00000 -0.00016 -0.00016 2.97184 D3 -2.97422 0.00002 0.00000 -0.00012 -0.00012 -2.97435 D4 -0.00114 0.00001 0.00000 -0.00023 -0.00023 -0.00138 D5 -1.21468 0.00006 0.00000 -0.00020 -0.00020 -1.21487 D6 1.75841 0.00006 0.00000 -0.00030 -0.00030 1.75810 D7 0.59985 -0.00001 0.00000 -0.00008 -0.00008 0.59976 D8 -2.94943 0.00002 0.00000 -0.00004 -0.00004 -2.94947 D9 -2.71081 -0.00004 0.00000 -0.00001 -0.00001 -2.71082 D10 0.02310 -0.00001 0.00000 0.00003 0.00003 0.02313 D11 2.23223 -0.00001 0.00000 -0.00014 -0.00014 2.23209 D12 -1.31705 0.00001 0.00000 -0.00010 -0.00010 -1.31714 D13 0.97261 0.00009 0.00000 0.00029 0.00029 0.97290 D14 -1.03068 0.00009 0.00000 0.00022 0.00022 -1.03047 D15 3.10276 0.00006 0.00000 0.00028 0.00028 3.10304 D16 -0.60026 0.00001 0.00000 0.00018 0.00018 -0.60008 D17 2.94801 0.00002 0.00000 0.00026 0.00026 2.94827 D18 2.71049 0.00002 0.00000 0.00029 0.00029 2.71079 D19 -0.02441 0.00002 0.00000 0.00037 0.00037 -0.02404 D20 0.57703 -0.00002 0.00000 -0.00016 -0.00016 0.57686 D21 2.74106 -0.00001 0.00000 -0.00027 -0.00027 2.74080 D22 -1.52905 -0.00002 0.00000 -0.00029 -0.00029 -1.52934 D23 -2.95309 -0.00002 0.00000 -0.00023 -0.00023 -2.95331 D24 -0.78905 -0.00001 0.00000 -0.00033 -0.00033 -0.78938 D25 1.22402 -0.00002 0.00000 -0.00036 -0.00036 1.22367 D26 -0.00382 0.00000 0.00000 0.00004 0.00004 -0.00379 D27 2.16191 -0.00001 0.00000 0.00005 0.00005 2.16196 D28 -2.09215 -0.00001 0.00000 0.00001 0.00001 -2.09213 D29 -2.17003 0.00002 0.00000 0.00018 0.00018 -2.16986 D30 -0.00430 0.00001 0.00000 0.00019 0.00019 -0.00411 D31 2.02483 0.00001 0.00000 0.00015 0.00015 2.02498 D32 2.08396 0.00001 0.00000 0.00017 0.00017 2.08413 D33 -2.03348 0.00000 0.00000 0.00018 0.00018 -2.03330 D34 -0.00436 0.00000 0.00000 0.00015 0.00015 -0.00421 D35 -0.57140 0.00001 0.00000 0.00009 0.00009 -0.57131 D36 2.95966 -0.00001 0.00000 0.00005 0.00005 2.95971 D37 -2.73502 0.00002 0.00000 0.00010 0.00010 -2.73492 D38 0.79604 -0.00001 0.00000 0.00006 0.00006 0.79610 D39 1.53511 0.00002 0.00000 0.00013 0.00013 1.53525 D40 -1.21701 -0.00001 0.00000 0.00009 0.00009 -1.21692 D41 0.00044 -0.00002 0.00000 -0.00024 -0.00024 0.00021 D42 -2.63801 -0.00001 0.00000 -0.00005 -0.00005 -2.63806 D43 2.63717 0.00000 0.00000 -0.00028 -0.00028 2.63689 D44 -0.00128 0.00001 0.00000 -0.00009 -0.00009 -0.00138 D45 -1.42078 0.00005 0.00000 -0.00006 -0.00006 -1.42084 D46 2.28680 0.00000 0.00000 0.00001 0.00001 2.28682 D47 0.01097 -0.00002 0.00000 -0.00004 -0.00004 0.01093 D48 -3.12750 -0.00003 0.00000 -0.00014 -0.00014 -3.12765 D49 2.68159 0.00004 0.00000 -0.00014 -0.00014 2.68144 D50 -0.45689 0.00003 0.00000 -0.00025 -0.00025 -0.45714 D51 -0.00880 0.00000 0.00000 0.00019 0.00019 -0.00861 D52 3.12972 0.00000 0.00000 0.00038 0.00038 3.13010 D53 -2.68104 0.00001 0.00000 0.00036 0.00036 -2.68068 D54 0.45747 0.00001 0.00000 0.00056 0.00056 0.45803 D55 0.01567 -0.00001 0.00000 -0.00021 -0.00021 0.01545 D56 -3.12350 -0.00001 0.00000 -0.00037 -0.00037 -3.12386 D57 -0.01647 0.00002 0.00000 0.00016 0.00016 -0.01631 D58 3.12266 0.00003 0.00000 0.00024 0.00024 3.12290 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-3.904669D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,18) 2.6435 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0995 -DE/DX = 0.0 ! ! R7 R(2,19) 2.6448 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4897 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R11 R(4,8) 1.124 -DE/DX = 0.0 ! ! R12 R(4,14) 1.1262 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R14 R(5,9) 1.124 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1023 -DE/DX = 0.0 ! ! R17 R(8,17) 2.7664 -DE/DX = -0.0001 ! ! R18 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0926 -DE/DX = 0.0 ! ! R20 R(15,22) 1.4882 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0925 -DE/DX = 0.0 ! ! R22 R(16,20) 1.4881 -DE/DX = 0.0 ! ! R23 R(17,20) 1.4097 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,21) 1.2205 -DE/DX = 0.0 ! ! R26 R(22,23) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1146 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.4071 -DE/DX = 0.0 ! ! A3 A(2,1,18) 104.1608 -DE/DX = 0.0 ! ! A4 A(6,1,12) 120.7577 -DE/DX = 0.0 ! ! A5 A(6,1,18) 65.5241 -DE/DX = -0.0001 ! ! A6 A(12,1,18) 91.8959 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1094 -DE/DX = 0.0 ! ! A8 A(1,2,11) 120.3985 -DE/DX = 0.0 ! ! A9 A(3,2,11) 120.7708 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.6736 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.4954 -DE/DX = 0.0 ! ! A12 A(4,3,7) 115.8731 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5078 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.2712 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.2983 -DE/DX = 0.0 ! ! A16 A(5,4,8) 110.0417 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1468 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.2787 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5202 -DE/DX = 0.0 ! ! A20 A(4,5,9) 110.0282 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1523 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.2515 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.3131 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.2795 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.7083 -DE/DX = 0.0 ! ! A26 A(1,6,10) 120.472 -DE/DX = 0.0 ! ! A27 A(5,6,10) 115.8438 -DE/DX = 0.0 ! ! A28 A(16,15,18) 125.9764 -DE/DX = 0.0001 ! ! A29 A(16,15,22) 106.9839 -DE/DX = 0.0 ! ! A30 A(18,15,22) 120.3849 -DE/DX = 0.0 ! ! A31 A(15,16,19) 125.9981 -DE/DX = 0.0 ! ! A32 A(15,16,20) 106.9897 -DE/DX = 0.0 ! ! A33 A(19,16,20) 120.4043 -DE/DX = 0.0 ! ! A34 A(20,17,22) 107.9148 -DE/DX = 0.0 ! ! A35 A(1,18,15) 77.5879 -DE/DX = 0.0 ! ! A36 A(16,20,17) 109.0513 -DE/DX = 0.0 ! ! A37 A(16,20,21) 134.859 -DE/DX = 0.0 ! ! A38 A(17,20,21) 116.0894 -DE/DX = 0.0 ! ! A39 A(15,22,17) 109.0516 -DE/DX = 0.0 ! ! A40 A(15,22,23) 134.8516 -DE/DX = 0.0 ! ! A41 A(17,22,23) 116.0966 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0618 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 170.2832 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -170.4105 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.0655 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) -69.5958 -DE/DX = 0.0001 ! ! D6 D(18,1,2,11) 100.7493 -DE/DX = 0.0001 ! ! D7 D(2,1,6,5) 34.3686 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -168.9899 -DE/DX = 0.0 ! ! D9 D(12,1,6,5) -155.3179 -DE/DX = 0.0 ! ! D10 D(12,1,6,10) 1.3236 -DE/DX = 0.0 ! ! D11 D(18,1,6,5) 127.8973 -DE/DX = 0.0 ! ! D12 D(18,1,6,10) -75.4612 -DE/DX = 0.0 ! ! D13 D(2,1,18,15) 55.7263 -DE/DX = 0.0001 ! ! D14 D(6,1,18,15) -59.0537 -DE/DX = 0.0001 ! ! D15 D(12,1,18,15) 177.775 -DE/DX = 0.0001 ! ! D16 D(1,2,3,4) -34.3926 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 168.9087 -DE/DX = 0.0 ! ! D18 D(11,2,3,4) 155.2999 -DE/DX = 0.0 ! ! D19 D(11,2,3,7) -1.3988 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 33.0613 -DE/DX = 0.0 ! ! D21 D(2,3,4,8) 157.0513 -DE/DX = 0.0 ! ! D22 D(2,3,4,14) -87.6081 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -169.1993 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -45.2093 -DE/DX = 0.0 ! ! D25 D(7,3,4,14) 70.1313 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.219 -DE/DX = 0.0 ! ! D27 D(3,4,5,9) 123.8685 -DE/DX = 0.0 ! ! D28 D(3,4,5,13) -119.8711 -DE/DX = 0.0 ! ! D29 D(8,4,5,6) -124.3337 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2462 -DE/DX = 0.0 ! ! D31 D(8,4,5,13) 116.0143 -DE/DX = 0.0 ! ! D32 D(14,4,5,6) 119.4024 -DE/DX = 0.0 ! ! D33 D(14,4,5,9) -116.5101 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) -0.2497 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -32.7388 -DE/DX = 0.0 ! ! D36 D(4,5,6,10) 169.576 -DE/DX = 0.0 ! ! D37 D(9,5,6,1) -156.705 -DE/DX = 0.0 ! ! D38 D(9,5,6,10) 45.6097 -DE/DX = 0.0 ! ! D39 D(13,5,6,1) 87.9554 -DE/DX = 0.0 ! ! D40 D(13,5,6,10) -69.7298 -DE/DX = 0.0 ! ! D41 D(18,15,16,19) 0.0253 -DE/DX = 0.0 ! ! D42 D(18,15,16,20) -151.1467 -DE/DX = 0.0 ! ! D43 D(22,15,16,19) 151.0984 -DE/DX = 0.0 ! ! D44 D(22,15,16,20) -0.0736 -DE/DX = 0.0 ! ! D45 D(16,15,18,1) -81.4047 -DE/DX = 0.0 ! ! D46 D(22,15,18,1) 131.0243 -DE/DX = 0.0 ! ! D47 D(16,15,22,17) 0.6286 -DE/DX = 0.0 ! ! D48 D(16,15,22,23) -179.1926 -DE/DX = 0.0 ! ! D49 D(18,15,22,17) 153.6435 -DE/DX = 0.0 ! ! D50 D(18,15,22,23) -26.1777 -DE/DX = 0.0 ! ! D51 D(15,16,20,17) -0.5041 -DE/DX = 0.0 ! ! D52 D(15,16,20,21) 179.3195 -DE/DX = 0.0 ! ! D53 D(19,16,20,17) -153.6125 -DE/DX = 0.0 ! ! D54 D(19,16,20,21) 26.2112 -DE/DX = 0.0 ! ! D55 D(22,17,20,16) 0.8976 -DE/DX = 0.0 ! ! D56 D(22,17,20,21) -178.9633 -DE/DX = 0.0 ! ! D57 D(20,17,22,15) -0.9436 -DE/DX = 0.0 ! ! D58 D(20,17,22,23) 178.9152 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299848 -0.640250 -0.351581 2 6 0 -1.304546 0.750310 -0.482904 3 6 0 -0.099845 1.430658 -0.309427 4 6 0 0.893647 0.930314 0.681497 5 6 0 0.900875 -0.585268 0.821716 6 6 0 -0.090495 -1.268262 -0.055857 7 1 0 -0.015107 2.495877 -0.579629 8 1 0 1.923204 1.297900 0.420317 9 1 0 1.933228 -0.984957 0.627047 10 1 0 0.000468 -2.364829 -0.120873 11 1 0 -2.193220 1.269625 -0.869419 12 1 0 -2.185086 -1.228730 -0.632431 13 1 0 0.651688 -0.859112 1.885276 14 1 0 0.636432 1.392055 1.675958 15 6 0 0.749073 -0.795688 -2.000278 16 6 0 0.746931 0.608271 -2.131704 17 8 0 2.977579 -0.060371 -1.746763 18 1 0 0.041559 -1.485109 -2.467039 19 1 0 0.037454 1.197299 -2.717662 20 6 0 2.155925 1.061542 -1.977845 21 8 0 2.720841 2.142940 -2.010603 22 6 0 2.159780 -1.208319 -1.767160 23 8 0 2.728296 -2.275531 -1.601427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396755 0.000000 3 C 2.393834 1.394372 0.000000 4 C 2.888830 2.494050 1.489732 0.000000 5 C 2.494560 2.889582 2.518905 1.522072 0.000000 6 C 1.394412 2.393934 2.710821 2.519119 1.489775 7 H 3.396742 2.172329 1.102217 2.206187 3.506600 8 H 3.839311 3.396179 2.154733 1.123976 2.180045 9 H 3.395484 3.837489 3.293260 2.179898 1.124010 10 H 2.172147 3.396796 3.801492 3.507070 2.205912 11 H 2.171150 1.099464 2.172957 3.471198 3.984217 12 H 1.099469 2.171246 3.394835 3.983274 3.471562 13 H 2.976561 3.467761 3.259535 2.170178 1.126163 14 H 3.462710 2.973200 2.117865 1.126196 2.170130 15 C 2.634471 2.984943 2.921686 3.192476 2.833896 16 C 2.986125 2.635769 2.171184 2.835372 3.189188 17 O 4.536427 4.537746 3.709398 3.349727 3.344442 18 H 2.643543 3.278093 3.630011 4.058768 3.516254 19 H 3.280747 2.644789 2.423407 3.515485 4.055889 20 C 4.181291 3.782404 2.829905 2.946637 3.482050 21 O 5.163762 4.525155 3.370106 3.472248 4.333293 22 C 3.780951 4.181758 3.767637 3.488950 2.945389 23 O 4.523517 5.164362 4.837715 4.342249 3.473914 6 7 8 9 10 6 C 0.000000 7 H 3.801153 0.000000 8 H 3.296500 2.488391 0.000000 9 H 2.154547 4.167527 2.292220 0.000000 10 H 1.102253 4.882332 4.171976 2.489778 0.000000 11 H 3.394731 2.516316 4.313833 4.934584 4.310666 12 H 2.172858 4.310951 4.936616 4.313492 2.515762 13 H 2.118074 4.216197 2.900958 1.800366 2.591506 14 H 3.256515 2.594340 1.800356 2.903804 4.212747 15 C 2.170016 3.665599 3.408955 2.888059 2.560229 16 C 2.920923 2.559824 2.893443 3.399467 3.666056 17 O 3.705568 4.105213 2.766377 2.753271 4.100882 18 H 2.424511 4.406107 4.429734 3.660865 2.506010 19 H 3.630505 2.502051 3.662388 4.420778 4.408337 20 C 3.764096 2.953931 2.420992 3.320123 4.453578 21 O 4.833316 3.107679 2.694381 4.166686 5.593880 22 C 2.827700 4.456618 3.334990 2.415253 2.951340 23 O 3.368822 5.597917 4.183902 2.695147 3.105006 11 12 13 14 15 11 H 0.000000 12 H 2.509583 0.000000 13 H 4.495927 3.810872 0.000000 14 H 3.808000 4.489782 2.260928 0.000000 15 C 3.768480 3.266163 3.887291 4.279441 0.000000 16 C 3.267299 3.770824 4.277663 3.889064 1.410098 17 O 5.410709 5.409243 4.386280 4.393805 2.360339 18 H 3.890397 2.896458 4.439231 5.079013 1.092585 19 H 2.897782 3.895317 5.078695 4.438537 2.234511 20 C 4.492991 5.089191 4.568954 3.970942 2.330030 21 O 5.119861 6.110290 5.335877 4.301084 3.538858 22 C 5.088689 4.490645 3.966935 4.575762 1.488188 23 O 6.109442 5.116256 4.298330 5.344936 2.503267 16 17 18 19 20 16 C 0.000000 17 O 2.360307 0.000000 18 H 2.234332 3.341988 0.000000 19 H 1.092548 3.341962 2.694094 0.000000 20 C 1.488083 1.409681 3.345935 2.248039 0.000000 21 O 2.503237 2.233854 4.533170 2.931679 1.220503 22 C 2.330028 1.409608 2.247955 3.345851 2.279621 23 O 3.538829 2.233875 2.931315 4.532898 3.406663 21 22 23 21 O 0.000000 22 C 3.406610 0.000000 23 O 4.437383 1.220500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304743 -0.704069 -0.662213 2 6 0 -2.307920 0.692677 -0.666055 3 6 0 -1.374141 1.353964 0.130832 4 6 0 -0.970224 0.763841 1.437701 5 6 0 -0.963502 -0.758214 1.440397 6 6 0 -1.367133 -1.356840 0.137263 7 1 0 -1.216711 2.439650 0.024135 8 1 0 0.037668 1.154033 1.746288 9 1 0 0.049227 -1.138158 1.746044 10 1 0 -1.206207 -2.442655 0.036901 11 1 0 -2.916828 1.245630 -1.395642 12 1 0 -2.911900 -1.263937 -1.387983 13 1 0 -1.688018 -1.129511 2.218510 14 1 0 -1.701428 1.131367 2.211381 15 6 0 0.293257 -0.705993 -1.099051 16 6 0 0.291749 0.704104 -1.100644 17 8 0 2.077348 0.002571 0.274323 18 1 0 -0.063597 -1.349129 -1.906995 19 1 0 -0.066724 1.344961 -1.909630 20 6 0 1.423430 1.141106 -0.238833 21 8 0 1.882389 2.220863 0.097480 22 6 0 1.427090 -1.138512 -0.237625 23 8 0 1.889930 -2.216513 0.098992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200153 0.8806874 0.6753702 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55585 -1.45666 -1.44461 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19004 -1.18099 -0.97166 -0.89236 -0.86948 Alpha occ. eigenvalues -- -0.83217 -0.81024 -0.67969 -0.66427 -0.65435 Alpha occ. eigenvalues -- -0.64684 -0.63205 -0.59050 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54825 -0.54273 -0.52982 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45537 -0.45523 -0.44543 Alpha occ. eigenvalues -- -0.43246 -0.42549 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03386 0.05261 0.06308 Alpha virt. eigenvalues -- 0.06705 0.09318 0.10607 0.11565 0.11892 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151524 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080829 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897082 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897157 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204862 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205531 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829347 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677307 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263224 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677400 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263188 Mulliken atomic charges: 1 1 C -0.148758 2 C -0.149132 3 C -0.080562 4 C -0.151529 5 C -0.151524 6 C -0.080829 7 H 0.138103 8 H 0.107588 9 H 0.107490 10 H 0.138108 11 H 0.140083 12 H 0.140074 13 H 0.102918 14 H 0.102843 15 C -0.204862 16 C -0.205531 17 O -0.264586 18 H 0.170573 19 H 0.170653 20 C 0.322693 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008684 2 C -0.009049 3 C 0.057541 4 C 0.058902 5 C 0.058884 6 C 0.057279 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034289 16 C -0.034878 17 O -0.264586 18 H 0.000000 19 H 0.000000 20 C 0.322693 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C10H10O3|PCUSER|11-Dec-2010|0||# opt=(calcfc ,ts,noeigen) freq am1 geom=connectivity||endo TS opt+freq||0,1|C,-1.29 98475128,-0.6402500781,-0.351580825|C,-1.3045463649,0.7503101269,-0.48 29036223|C,-0.099844599,1.4306578475,-0.3094274568|C,0.8936470902,0.93 03141744,0.6814971721|C,0.9008754921,-0.5852676697,0.8217159256|C,-0.0 90494782,-1.2682616789,-0.0558574205|H,-0.0151073096,2.4958774338,-0.5 796285655|H,1.923203609,1.2979003288,0.4203165441|H,1.9332275352,-0.98 49566512,0.6270473837|H,0.0004682206,-2.3648293858,-0.1208733024|H,-2. 1932196872,1.2696247406,-0.8694186968|H,-2.1850860925,-1.2287299797,-0 .6324305017|H,0.6516877347,-0.8591116978,1.8852755382|H,0.6364322883,1 .3920549111,1.6759583338|C,0.7490726569,-0.7956878744,-2.0002776269|C, 0.7469313586,0.6082705082,-2.1317035164|O,2.9775786462,-0.0603710574,- 1.7467625952|H,0.0415591997,-1.4851091799,-2.4670385923|H,0.0374539188 ,1.1972986582,-2.7176624397|C,2.155925027,1.0615415425,-1.977845188|O, 2.7208414208,2.1429400752,-2.0106032677|C,2.1597802889,-1.2083193205,- 1.7671603754|O,2.7282961209,-2.2755313838,-1.6014274548||Version=IA32W -G03RevE.01|State=1-A|HF=-0.0505025|RMSD=0.000e+000|RMSF=2.548e-005|Th ermal=0.|Dipole=-2.1510756,0.0345625,0.4070703|PG=C01 [X(C10H10O3)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 11 19:35:04 2010. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------------- endo TS opt+freq ---------------- Redundant internal coordinates taken from checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\endo TS opt+freq.chk Charge = 0 Multiplicity = 1 C,0,-1.2998475128,-0.6402500781,-0.351580825 C,0,-1.3045463649,0.7503101269,-0.4829036223 C,0,-0.099844599,1.4306578475,-0.3094274568 C,0,0.8936470902,0.9303141744,0.6814971721 C,0,0.9008754921,-0.5852676697,0.8217159256 C,0,-0.090494782,-1.2682616789,-0.0558574205 H,0,-0.0151073096,2.4958774338,-0.5796285655 H,0,1.923203609,1.2979003288,0.4203165441 H,0,1.9332275352,-0.9849566512,0.6270473837 H,0,0.0004682206,-2.3648293858,-0.1208733024 H,0,-2.1932196872,1.2696247406,-0.8694186968 H,0,-2.1850860925,-1.2287299797,-0.6324305017 H,0,0.6516877347,-0.8591116978,1.8852755382 H,0,0.6364322883,1.3920549111,1.6759583338 C,0,0.7490726569,-0.7956878744,-2.0002776269 C,0,0.7469313586,0.6082705082,-2.1317035164 O,0,2.9775786462,-0.0603710574,-1.7467625952 H,0,0.0415591997,-1.4851091799,-2.4670385923 H,0,0.0374539188,1.1972986582,-2.7176624397 C,0,2.155925027,1.0615415425,-1.977845188 O,0,2.7208414208,2.1429400752,-2.0106032677 C,0,2.1597802889,-1.2083193205,-1.7671603754 O,0,2.7282961209,-2.2755313838,-1.6014274548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3968 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.6435 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0995 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.6448 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4897 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R12 R(4,14) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.124 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(8,17) 2.7664 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.4882 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.4881 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.4097 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1146 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.4071 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 104.1608 calculate D2E/DX2 analytically ! ! A4 A(6,1,12) 120.7577 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 65.5241 calculate D2E/DX2 analytically ! ! A6 A(12,1,18) 91.8959 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1094 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 120.3985 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 120.7708 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.6736 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.4954 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 115.8731 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5078 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 110.2712 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.2983 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 110.0417 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1468 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.2787 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5202 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 110.0282 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1523 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.2515 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.3131 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.2795 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.7083 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.472 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 115.8438 calculate D2E/DX2 analytically ! ! A28 A(16,15,18) 125.9764 calculate D2E/DX2 analytically ! ! A29 A(16,15,22) 106.9839 calculate D2E/DX2 analytically ! ! A30 A(18,15,22) 120.3849 calculate D2E/DX2 analytically ! ! A31 A(15,16,19) 125.9981 calculate D2E/DX2 analytically ! ! A32 A(15,16,20) 106.9897 calculate D2E/DX2 analytically ! ! A33 A(19,16,20) 120.4043 calculate D2E/DX2 analytically ! ! A34 A(20,17,22) 107.9148 calculate D2E/DX2 analytically ! ! A35 A(1,18,15) 77.5879 calculate D2E/DX2 analytically ! ! A36 A(16,20,17) 109.0513 calculate D2E/DX2 analytically ! ! A37 A(16,20,21) 134.859 calculate D2E/DX2 analytically ! ! A38 A(17,20,21) 116.0894 calculate D2E/DX2 analytically ! ! A39 A(15,22,17) 109.0516 calculate D2E/DX2 analytically ! ! A40 A(15,22,23) 134.8516 calculate D2E/DX2 analytically ! ! A41 A(17,22,23) 116.0966 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0618 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 170.2832 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -170.4105 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -0.0655 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) -69.5958 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,11) 100.7493 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 34.3686 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -168.9899 calculate D2E/DX2 analytically ! ! D9 D(12,1,6,5) -155.3179 calculate D2E/DX2 analytically ! ! D10 D(12,1,6,10) 1.3236 calculate D2E/DX2 analytically ! ! D11 D(18,1,6,5) 127.8973 calculate D2E/DX2 analytically ! ! D12 D(18,1,6,10) -75.4612 calculate D2E/DX2 analytically ! ! D13 D(2,1,18,15) 55.7263 calculate D2E/DX2 analytically ! ! D14 D(6,1,18,15) -59.0537 calculate D2E/DX2 analytically ! ! D15 D(12,1,18,15) 177.775 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -34.3926 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 168.9087 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,4) 155.2999 calculate D2E/DX2 analytically ! ! D19 D(11,2,3,7) -1.3988 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 33.0613 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,8) 157.0513 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,14) -87.6081 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) -169.1993 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -45.2093 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,14) 70.1313 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.219 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,9) 123.8685 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,13) -119.8711 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,6) -124.3337 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2462 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,13) 116.0143 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,6) 119.4024 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,9) -116.5101 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) -0.2497 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -32.7388 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,10) 169.576 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,1) -156.705 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,10) 45.6097 calculate D2E/DX2 analytically ! ! D39 D(13,5,6,1) 87.9554 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,10) -69.7298 calculate D2E/DX2 analytically ! ! D41 D(18,15,16,19) 0.0253 calculate D2E/DX2 analytically ! ! D42 D(18,15,16,20) -151.1467 calculate D2E/DX2 analytically ! ! D43 D(22,15,16,19) 151.0984 calculate D2E/DX2 analytically ! ! D44 D(22,15,16,20) -0.0736 calculate D2E/DX2 analytically ! ! D45 D(16,15,18,1) -81.4047 calculate D2E/DX2 analytically ! ! D46 D(22,15,18,1) 131.0243 calculate D2E/DX2 analytically ! ! D47 D(16,15,22,17) 0.6286 calculate D2E/DX2 analytically ! ! D48 D(16,15,22,23) -179.1926 calculate D2E/DX2 analytically ! ! D49 D(18,15,22,17) 153.6435 calculate D2E/DX2 analytically ! ! D50 D(18,15,22,23) -26.1777 calculate D2E/DX2 analytically ! ! D51 D(15,16,20,17) -0.5041 calculate D2E/DX2 analytically ! ! D52 D(15,16,20,21) 179.3195 calculate D2E/DX2 analytically ! ! D53 D(19,16,20,17) -153.6125 calculate D2E/DX2 analytically ! ! D54 D(19,16,20,21) 26.2112 calculate D2E/DX2 analytically ! ! D55 D(22,17,20,16) 0.8976 calculate D2E/DX2 analytically ! ! D56 D(22,17,20,21) -178.9633 calculate D2E/DX2 analytically ! ! D57 D(20,17,22,15) -0.9436 calculate D2E/DX2 analytically ! ! D58 D(20,17,22,23) 178.9152 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299848 -0.640250 -0.351581 2 6 0 -1.304546 0.750310 -0.482904 3 6 0 -0.099845 1.430658 -0.309427 4 6 0 0.893647 0.930314 0.681497 5 6 0 0.900875 -0.585268 0.821716 6 6 0 -0.090495 -1.268262 -0.055857 7 1 0 -0.015107 2.495877 -0.579629 8 1 0 1.923204 1.297900 0.420317 9 1 0 1.933228 -0.984957 0.627047 10 1 0 0.000468 -2.364829 -0.120873 11 1 0 -2.193220 1.269625 -0.869419 12 1 0 -2.185086 -1.228730 -0.632431 13 1 0 0.651688 -0.859112 1.885276 14 1 0 0.636432 1.392055 1.675958 15 6 0 0.749073 -0.795688 -2.000278 16 6 0 0.746931 0.608271 -2.131704 17 8 0 2.977579 -0.060371 -1.746763 18 1 0 0.041559 -1.485109 -2.467039 19 1 0 0.037454 1.197299 -2.717662 20 6 0 2.155925 1.061542 -1.977845 21 8 0 2.720841 2.142940 -2.010603 22 6 0 2.159780 -1.208319 -1.767160 23 8 0 2.728296 -2.275531 -1.601427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396755 0.000000 3 C 2.393834 1.394372 0.000000 4 C 2.888830 2.494050 1.489732 0.000000 5 C 2.494560 2.889582 2.518905 1.522072 0.000000 6 C 1.394412 2.393934 2.710821 2.519119 1.489775 7 H 3.396742 2.172329 1.102217 2.206187 3.506600 8 H 3.839311 3.396179 2.154733 1.123976 2.180045 9 H 3.395484 3.837489 3.293260 2.179898 1.124010 10 H 2.172147 3.396796 3.801492 3.507070 2.205912 11 H 2.171150 1.099464 2.172957 3.471198 3.984217 12 H 1.099469 2.171246 3.394835 3.983274 3.471562 13 H 2.976561 3.467761 3.259535 2.170178 1.126163 14 H 3.462710 2.973200 2.117865 1.126196 2.170130 15 C 2.634471 2.984943 2.921686 3.192476 2.833896 16 C 2.986125 2.635769 2.171184 2.835372 3.189188 17 O 4.536427 4.537746 3.709398 3.349727 3.344442 18 H 2.643543 3.278093 3.630011 4.058768 3.516254 19 H 3.280747 2.644789 2.423407 3.515485 4.055889 20 C 4.181291 3.782404 2.829905 2.946637 3.482050 21 O 5.163762 4.525155 3.370106 3.472248 4.333293 22 C 3.780951 4.181758 3.767637 3.488950 2.945389 23 O 4.523517 5.164362 4.837715 4.342249 3.473914 6 7 8 9 10 6 C 0.000000 7 H 3.801153 0.000000 8 H 3.296500 2.488391 0.000000 9 H 2.154547 4.167527 2.292220 0.000000 10 H 1.102253 4.882332 4.171976 2.489778 0.000000 11 H 3.394731 2.516316 4.313833 4.934584 4.310666 12 H 2.172858 4.310951 4.936616 4.313492 2.515762 13 H 2.118074 4.216197 2.900958 1.800366 2.591506 14 H 3.256515 2.594340 1.800356 2.903804 4.212747 15 C 2.170016 3.665599 3.408955 2.888059 2.560229 16 C 2.920923 2.559824 2.893443 3.399467 3.666056 17 O 3.705568 4.105213 2.766377 2.753271 4.100882 18 H 2.424511 4.406107 4.429734 3.660865 2.506010 19 H 3.630505 2.502051 3.662388 4.420778 4.408337 20 C 3.764096 2.953931 2.420992 3.320123 4.453578 21 O 4.833316 3.107679 2.694381 4.166686 5.593880 22 C 2.827700 4.456618 3.334990 2.415253 2.951340 23 O 3.368822 5.597917 4.183902 2.695147 3.105006 11 12 13 14 15 11 H 0.000000 12 H 2.509583 0.000000 13 H 4.495927 3.810872 0.000000 14 H 3.808000 4.489782 2.260928 0.000000 15 C 3.768480 3.266163 3.887291 4.279441 0.000000 16 C 3.267299 3.770824 4.277663 3.889064 1.410098 17 O 5.410709 5.409243 4.386280 4.393805 2.360339 18 H 3.890397 2.896458 4.439231 5.079013 1.092585 19 H 2.897782 3.895317 5.078695 4.438537 2.234511 20 C 4.492991 5.089191 4.568954 3.970942 2.330030 21 O 5.119861 6.110290 5.335877 4.301084 3.538858 22 C 5.088689 4.490645 3.966935 4.575762 1.488188 23 O 6.109442 5.116256 4.298330 5.344936 2.503267 16 17 18 19 20 16 C 0.000000 17 O 2.360307 0.000000 18 H 2.234332 3.341988 0.000000 19 H 1.092548 3.341962 2.694094 0.000000 20 C 1.488083 1.409681 3.345935 2.248039 0.000000 21 O 2.503237 2.233854 4.533170 2.931679 1.220503 22 C 2.330028 1.409608 2.247955 3.345851 2.279621 23 O 3.538829 2.233875 2.931315 4.532898 3.406663 21 22 23 21 O 0.000000 22 C 3.406610 0.000000 23 O 4.437383 1.220500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304743 -0.704069 -0.662213 2 6 0 -2.307920 0.692677 -0.666055 3 6 0 -1.374141 1.353964 0.130832 4 6 0 -0.970224 0.763841 1.437701 5 6 0 -0.963502 -0.758214 1.440397 6 6 0 -1.367133 -1.356840 0.137263 7 1 0 -1.216711 2.439650 0.024135 8 1 0 0.037668 1.154033 1.746288 9 1 0 0.049227 -1.138158 1.746044 10 1 0 -1.206207 -2.442655 0.036901 11 1 0 -2.916828 1.245630 -1.395642 12 1 0 -2.911900 -1.263937 -1.387983 13 1 0 -1.688018 -1.129511 2.218510 14 1 0 -1.701428 1.131367 2.211381 15 6 0 0.293257 -0.705993 -1.099051 16 6 0 0.291749 0.704104 -1.100644 17 8 0 2.077348 0.002571 0.274323 18 1 0 -0.063597 -1.349129 -1.906995 19 1 0 -0.066724 1.344961 -1.909630 20 6 0 1.423430 1.141106 -0.238833 21 8 0 1.882389 2.220863 0.097480 22 6 0 1.427090 -1.138512 -0.237625 23 8 0 1.889930 -2.216513 0.098992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200153 0.8806874 0.6753702 Standard basis: VSTO-3G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 186 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 424.7128036549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\endo TS opt+freq.chk Initial guess 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) 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) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 34 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 12.518187 Diff= 0.818D+01 RMSDP= 0.188D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= -0.390498 Diff=-0.129D+02 RMSDP= 0.517D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= -1.276866 Diff=-0.886D+00 RMSDP= 0.237D-02. It= 4 PL= 0.352D-02 DiagD=F ESCF= -1.411753 Diff=-0.135D+00 RMSDP= 0.293D-03. It= 5 PL= 0.150D-02 DiagD=F ESCF= -1.373734 Diff= 0.380D-01 RMSDP= 0.119D-03. It= 6 PL= 0.631D-03 DiagD=F ESCF= -1.374092 Diff=-0.358D-03 RMSDP= 0.115D-03. It= 7 PL= 0.510D-04 DiagD=F ESCF= -1.374303 Diff=-0.211D-03 RMSDP= 0.156D-04. It= 8 PL= 0.223D-04 DiagD=F ESCF= -1.374210 Diff= 0.923D-04 RMSDP= 0.112D-04. It= 9 PL= 0.164D-04 DiagD=F ESCF= -1.374212 Diff=-0.198D-05 RMSDP= 0.168D-04. It= 10 PL= 0.798D-05 DiagD=F ESCF= -1.374215 Diff=-0.316D-05 RMSDP= 0.423D-05. It= 11 PL= 0.731D-05 DiagD=F ESCF= -1.374214 Diff= 0.100D-05 RMSDP= 0.321D-05. 3-point extrapolation. It= 12 PL= 0.535D-05 DiagD=F ESCF= -1.374215 Diff=-0.161D-06 RMSDP= 0.917D-05. It= 13 PL= 0.222D-04 DiagD=F ESCF= -1.374215 Diff=-0.574D-07 RMSDP= 0.363D-05. It= 14 PL= 0.554D-05 DiagD=F ESCF= -1.374215 Diff= 0.118D-06 RMSDP= 0.275D-05. It= 15 PL= 0.441D-05 DiagD=F ESCF= -1.374215 Diff=-0.118D-06 RMSDP= 0.916D-05. It= 16 PL= 0.689D-06 DiagD=F ESCF= -1.374215 Diff=-0.736D-06 RMSDP= 0.131D-06. It= 17 PL= 0.382D-06 DiagD=F ESCF= -1.374215 Diff= 0.575D-06 RMSDP= 0.972D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. SE2nd: IAtom= 17 IXYZ=1 IS=1. SE2nd: IAtom= 17 IXYZ=1 IS=2. SE2nd: IAtom= 17 IXYZ=2 IS=1. SE2nd: IAtom= 17 IXYZ=2 IS=2. SE2nd: IAtom= 17 IXYZ=3 IS=1. SE2nd: IAtom= 17 IXYZ=3 IS=2. SE2nd: IAtom= 18 IXYZ=1 IS=1. SE2nd: IAtom= 18 IXYZ=1 IS=2. SE2nd: IAtom= 18 IXYZ=2 IS=1. SE2nd: IAtom= 18 IXYZ=2 IS=2. SE2nd: IAtom= 18 IXYZ=3 IS=1. SE2nd: IAtom= 18 IXYZ=3 IS=2. SE2nd: IAtom= 19 IXYZ=1 IS=1. SE2nd: IAtom= 19 IXYZ=1 IS=2. SE2nd: IAtom= 19 IXYZ=2 IS=1. SE2nd: IAtom= 19 IXYZ=2 IS=2. SE2nd: IAtom= 19 IXYZ=3 IS=1. SE2nd: IAtom= 19 IXYZ=3 IS=2. SE2nd: IAtom= 20 IXYZ=1 IS=1. SE2nd: IAtom= 20 IXYZ=1 IS=2. SE2nd: IAtom= 20 IXYZ=2 IS=1. SE2nd: IAtom= 20 IXYZ=2 IS=2. SE2nd: IAtom= 20 IXYZ=3 IS=1. SE2nd: IAtom= 20 IXYZ=3 IS=2. SE2nd: IAtom= 21 IXYZ=1 IS=1. SE2nd: IAtom= 21 IXYZ=1 IS=2. SE2nd: IAtom= 21 IXYZ=2 IS=1. SE2nd: IAtom= 21 IXYZ=2 IS=2. SE2nd: IAtom= 21 IXYZ=3 IS=1. SE2nd: IAtom= 21 IXYZ=3 IS=2. SE2nd: IAtom= 22 IXYZ=1 IS=1. SE2nd: IAtom= 22 IXYZ=1 IS=2. SE2nd: IAtom= 22 IXYZ=2 IS=1. SE2nd: IAtom= 22 IXYZ=2 IS=2. SE2nd: IAtom= 22 IXYZ=3 IS=1. SE2nd: IAtom= 22 IXYZ=3 IS=2. SE2nd: IAtom= 23 IXYZ=1 IS=1. SE2nd: IAtom= 23 IXYZ=1 IS=2. SE2nd: IAtom= 23 IXYZ=2 IS=1. SE2nd: IAtom= 23 IXYZ=2 IS=2. SE2nd: IAtom= 23 IXYZ=3 IS=1. SE2nd: IAtom= 23 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 68 J= 64 Difference= 1.6139992086D-04 Max difference between analytic and numerical forces: I= 62 Difference= 1.1632470094D-04 Energy= -0.050502455708 NIter= 18. Dipole moment= -2.074571 -0.003272 -0.700122 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55585 -1.45666 -1.44461 -1.36899 -1.23234 Alpha occ. eigenvalues -- -1.19004 -1.18099 -0.97166 -0.89236 -0.86948 Alpha occ. eigenvalues -- -0.83217 -0.81024 -0.67969 -0.66427 -0.65435 Alpha occ. eigenvalues -- -0.64684 -0.63205 -0.59050 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54825 -0.54273 -0.52982 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46963 -0.45537 -0.45523 -0.44543 Alpha occ. eigenvalues -- -0.43246 -0.42549 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03386 0.05261 0.06308 Alpha virt. eigenvalues -- 0.06705 0.09318 0.10607 0.11565 0.11892 Alpha virt. eigenvalues -- 0.12347 0.12753 0.13247 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14674 0.14739 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18170 0.19089 Alpha virt. eigenvalues -- 0.19532 0.22628 0.22986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148758 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149132 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080562 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151529 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151524 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080829 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892412 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897082 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897157 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.204862 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205531 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264586 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829427 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829347 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677307 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263224 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.677400 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263188 Mulliken atomic charges: 1 1 C -0.148758 2 C -0.149132 3 C -0.080562 4 C -0.151529 5 C -0.151524 6 C -0.080829 7 H 0.138103 8 H 0.107588 9 H 0.107490 10 H 0.138108 11 H 0.140083 12 H 0.140074 13 H 0.102918 14 H 0.102843 15 C -0.204862 16 C -0.205531 17 O -0.264586 18 H 0.170573 19 H 0.170653 20 C 0.322693 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008684 2 C -0.009049 3 C 0.057541 4 C 0.058902 5 C 0.058884 6 C 0.057279 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.034289 16 C -0.034878 17 O -0.264586 18 H 0.000000 19 H 0.000000 20 C 0.322693 21 O -0.263224 22 C 0.322600 23 O -0.263188 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.156479 2 C -0.157828 3 C -0.118249 4 C -0.063267 5 C -0.063150 6 C -0.120098 7 H 0.098285 8 H 0.057274 9 H 0.057137 10 H 0.098421 11 H 0.140693 12 H 0.140662 13 H 0.058182 14 H 0.058085 15 C -0.134953 16 C -0.137229 17 O -0.819792 18 H 0.094389 19 H 0.094546 20 C 1.155252 21 O -0.718088 22 C 1.154754 23 O -0.718097 Sum of APT charges= 0.00045 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015818 2 C -0.017135 3 C -0.019964 4 C 0.052092 5 C 0.052168 6 C -0.021677 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.040564 16 C -0.042682 17 O -0.819792 18 H 0.000000 19 H 0.000000 20 C 1.155252 21 O -0.718088 22 C 1.154754 23 O -0.718097 Sum of APT charges= 0.00045 Full mass-weighted force constant matrix: Low frequencies --- -811.3047 -4.8185 -3.5707 -0.1616 0.0402 0.0822 Low frequencies --- 1.2396 60.6267 123.6989 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3541628 16.5709336 9.0027201 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 -- -811.3047 60.6266 123.6989 Red. masses -- 7.0394 4.4881 7.1651 Frc consts -- 2.7299 0.0097 0.0646 IR Inten -- 96.7156 0.5535 0.0416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 2 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 3 6 0.32 -0.07 -0.15 -0.09 0.04 -0.12 0.15 0.06 -0.03 4 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 5 6 0.00 0.00 0.00 0.09 0.18 0.05 -0.04 0.04 0.00 6 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 10 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 11 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 16 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 138.9382 167.1703 218.9695 Red. masses -- 8.3440 14.4126 4.3799 Frc consts -- 0.0949 0.2373 0.1237 IR Inten -- 4.1543 0.3661 0.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 2 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.06 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.15 -0.04 -0.10 5 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.09 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 7 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.16 -0.10 -0.16 8 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.17 9 1 0.24 -0.01 -0.05 0.09 0.00 0.01 -0.22 -0.20 0.16 10 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 11 1 0.04 0.00 0.10 0.03 0.00 0.05 0.12 -0.09 -0.09 12 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 13 1 0.26 0.01 -0.02 0.09 0.01 0.00 -0.24 0.19 0.11 14 1 0.26 0.00 -0.02 0.10 0.00 0.00 0.25 0.19 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.08 -0.01 0.09 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.08 0.01 0.09 0.00 17 8 -0.14 0.00 0.01 -0.52 0.00 0.59 0.00 0.04 0.00 18 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.14 0.09 0.07 19 1 0.04 0.01 -0.20 0.06 0.00 -0.10 0.15 0.09 -0.07 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.06 0.03 21 8 -0.29 0.01 0.19 0.15 0.00 -0.29 0.04 0.05 0.08 22 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.06 -0.03 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.3797 257.1257 359.0677 Red. masses -- 3.8294 1.9197 2.9992 Frc consts -- 0.1239 0.0748 0.2278 IR Inten -- 3.3373 0.1389 2.7933 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 0.07 -0.02 -0.06 -0.08 0.00 0.12 2 6 0.22 0.00 -0.08 -0.06 -0.02 0.05 -0.08 0.00 0.12 3 6 0.08 0.00 0.09 -0.09 0.03 0.04 0.10 -0.03 -0.04 4 6 -0.13 0.00 0.16 0.13 0.04 -0.03 -0.14 0.00 0.05 5 6 -0.12 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 6 6 0.06 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 7 1 0.10 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 8 1 -0.16 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 9 1 -0.14 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 10 1 0.08 0.00 0.14 0.15 0.03 -0.02 0.23 0.06 -0.12 11 1 0.39 0.00 -0.22 -0.15 -0.03 0.12 -0.21 0.00 0.24 12 1 0.38 0.00 -0.21 0.17 -0.03 -0.13 -0.20 -0.01 0.24 13 1 -0.22 -0.02 0.06 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 14 1 -0.24 0.01 0.05 0.40 0.21 0.14 -0.32 0.01 -0.12 15 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.09 0.00 -0.14 17 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 18 1 -0.05 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 19 1 -0.04 0.00 -0.03 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 21 8 -0.06 0.02 -0.07 -0.03 -0.01 0.02 0.03 -0.02 0.03 22 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 23 8 -0.06 -0.02 -0.07 0.02 -0.02 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6471 446.5303 500.6083 Red. masses -- 11.0603 7.0474 2.1223 Frc consts -- 0.9945 0.8279 0.3134 IR Inten -- 19.6284 0.0300 0.0506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 2 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 3 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 4 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 5 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 6 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 7 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 -0.06 0.01 0.05 0.04 0.03 0.05 0.08 -0.04 -0.11 9 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 10 1 0.12 0.03 -0.10 -0.01 0.01 0.05 0.10 0.03 -0.09 11 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 12 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 13 1 -0.10 0.01 -0.08 -0.04 0.13 0.04 -0.17 0.01 -0.16 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 15 6 0.16 0.02 0.11 0.21 0.02 -0.29 0.00 0.01 -0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 17 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 18 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 19 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 20 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 21 8 -0.31 0.28 -0.25 -0.03 0.01 -0.15 -0.02 0.01 -0.03 22 6 0.13 0.02 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 23 8 -0.31 -0.28 -0.25 0.02 0.00 0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9150 581.8949 601.4825 Red. masses -- 6.2326 5.5736 5.5613 Frc consts -- 1.1308 1.1119 1.1854 IR Inten -- 17.5192 0.4710 1.3424 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.12 -0.18 -0.17 0.14 -0.02 0.16 2 6 -0.05 0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 3 6 -0.01 0.00 -0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 4 6 -0.02 -0.05 -0.05 0.04 0.21 0.21 -0.05 0.03 -0.18 5 6 0.02 -0.05 0.05 -0.05 0.21 -0.21 -0.05 -0.02 -0.18 6 6 0.01 0.01 0.03 -0.10 -0.07 -0.12 0.04 -0.31 -0.04 7 1 -0.01 0.01 0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 8 1 -0.03 -0.02 -0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 9 1 0.03 -0.02 0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 10 1 0.01 0.01 -0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 11 1 -0.15 0.00 0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 12 1 0.15 0.00 -0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 1 0.05 -0.05 0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 14 1 -0.05 -0.05 -0.07 0.00 0.14 0.19 -0.22 -0.13 -0.24 15 6 -0.19 0.14 -0.01 -0.05 0.01 0.02 -0.04 0.01 0.04 16 6 0.19 0.14 0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 8 0.00 -0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 18 1 -0.35 0.34 -0.11 -0.04 0.03 0.00 -0.03 0.00 0.04 19 1 0.34 0.34 0.11 0.04 0.03 0.00 -0.03 0.00 0.04 20 6 0.23 -0.13 0.06 0.08 -0.01 -0.03 -0.09 0.00 0.09 21 8 -0.18 0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 22 6 -0.23 -0.13 -0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 23 8 0.18 0.10 0.10 0.02 0.02 0.00 0.02 0.01 -0.02 16 17 18 A A A Frequencies -- 674.0836 698.0667 734.4114 Red. masses -- 6.7814 12.1717 6.0535 Frc consts -- 1.8155 3.4946 1.9237 IR Inten -- 9.2556 0.8625 4.8057 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 3 6 -0.02 0.13 0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 4 6 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 5 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 6 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 7 1 -0.23 0.17 0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 8 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 11 1 -0.07 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 12 1 -0.07 0.07 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.04 13 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 14 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 15 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 16 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 17 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 18 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 19 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 20 6 0.27 0.03 -0.32 -0.05 0.39 0.04 -0.09 0.06 0.30 21 8 -0.05 0.05 0.08 0.13 0.38 0.07 0.09 0.11 -0.02 22 6 0.27 -0.03 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 23 8 -0.05 -0.05 0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 19 20 21 A A A Frequencies -- 771.4480 802.0764 819.3301 Red. masses -- 5.8289 1.1460 1.2146 Frc consts -- 2.0439 0.4344 0.4804 IR Inten -- 7.6245 72.1481 0.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 2 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 3 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 6 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 7 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 8 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 9 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.14 -0.27 0.31 10 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.02 0.03 0.01 11 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.05 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.31 -0.26 -0.24 15 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.4894 891.5321 970.8549 Red. masses -- 1.5101 1.1529 1.4820 Frc consts -- 0.6851 0.5399 0.8230 IR Inten -- 1.2932 13.5689 1.0347 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 3 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 4 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 5 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 6 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.17 -0.01 0.15 8 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 9 1 0.03 -0.02 -0.11 -0.03 -0.08 0.07 -0.02 0.02 0.05 10 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 11 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 12 1 0.05 -0.01 -0.15 0.28 0.06 -0.28 0.25 0.03 -0.13 13 1 0.14 -0.03 0.19 -0.06 0.08 -0.02 -0.11 0.00 -0.18 14 1 -0.13 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 15 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.07 0.01 0.38 0.10 -0.28 -0.41 -0.16 0.32 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 20 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 21 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 23 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.5551 984.4768 996.7591 Red. masses -- 1.3214 1.4595 2.0618 Frc consts -- 0.7425 0.8334 1.2069 IR Inten -- 0.0534 2.7383 0.1051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.08 -0.07 2 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 3 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.00 4 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 5 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 6 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 7 1 0.37 -0.06 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 8 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 9 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.01 -0.10 0.18 10 1 0.37 0.06 -0.28 -0.15 -0.03 0.06 -0.34 0.05 0.29 11 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.01 -0.11 0.11 12 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 13 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.13 0.13 15 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 21 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.9261 1063.9572 1069.2349 Red. masses -- 1.6375 2.0729 2.1155 Frc consts -- 1.0818 1.3825 1.4250 IR Inten -- 0.0877 1.9063 18.7372 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 2 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 3 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 4 6 0.13 0.00 0.02 0.03 0.15 0.12 -0.03 0.00 -0.02 5 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 6 6 0.06 0.03 -0.03 0.01 -0.07 -0.07 -0.01 -0.02 0.00 7 1 0.16 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 8 1 0.01 -0.11 0.46 0.01 0.18 0.07 -0.01 0.06 -0.13 9 1 -0.01 -0.11 -0.45 0.02 -0.17 0.09 0.01 0.06 0.13 10 1 -0.17 -0.03 0.16 -0.30 -0.08 -0.41 0.06 0.00 -0.06 11 1 -0.13 -0.15 -0.07 -0.06 -0.15 -0.09 0.08 0.08 0.02 12 1 0.13 -0.15 0.06 -0.06 0.16 -0.09 -0.08 0.08 -0.02 13 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.20 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 15 6 0.01 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 16 6 -0.01 0.00 0.04 -0.01 0.01 -0.04 0.08 -0.03 0.08 17 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 18 1 -0.22 0.02 0.05 -0.12 -0.18 0.15 -0.46 0.38 -0.23 19 1 0.22 0.03 -0.04 -0.12 0.18 0.15 0.46 0.38 0.23 20 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 22 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.8553 1099.6605 1101.7908 Red. masses -- 1.1630 5.3557 1.6988 Frc consts -- 0.8229 3.8158 1.2151 IR Inten -- 3.3350 2.7648 9.3514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 3 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 4 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 5 6 0.00 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 6 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 7 1 -0.13 0.01 -0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 8 1 0.02 -0.03 0.03 0.01 -0.01 0.01 0.07 -0.26 0.12 9 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.11 10 1 -0.13 -0.01 -0.04 -0.16 0.00 -0.09 0.15 0.11 0.02 11 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 12 1 0.01 0.00 -0.01 0.02 0.03 -0.02 0.15 -0.35 0.20 13 1 0.00 -0.11 -0.04 0.00 -0.11 -0.04 -0.12 -0.17 -0.27 14 1 -0.01 0.11 -0.04 0.00 0.11 -0.04 0.12 -0.17 0.27 15 6 0.05 0.03 0.03 0.24 0.01 0.20 -0.04 -0.02 0.01 16 6 0.05 -0.03 0.03 0.24 -0.01 0.20 0.03 -0.02 -0.01 17 8 0.02 0.00 0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 18 1 -0.32 0.55 -0.22 0.36 -0.20 0.33 0.11 0.09 -0.14 19 1 -0.32 -0.56 -0.22 0.36 0.21 0.33 -0.11 0.09 0.14 20 6 -0.03 0.00 0.00 -0.02 -0.07 -0.04 0.00 -0.01 0.00 21 8 -0.01 -0.03 -0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 22 6 -0.03 0.00 0.00 -0.02 0.07 -0.04 0.00 -0.01 0.00 23 8 -0.01 0.03 -0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.4745 1167.4229 1182.3001 Red. masses -- 1.1598 1.1565 1.2212 Frc consts -- 0.9202 0.9287 1.0058 IR Inten -- 1.3491 3.1776 0.6637 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 2 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 3 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 5 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.04 6 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 7 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.06 -0.38 8 1 -0.09 0.35 -0.30 0.07 -0.41 0.08 0.02 -0.08 -0.01 9 1 -0.09 -0.35 -0.29 -0.07 -0.41 -0.07 0.02 0.08 -0.01 10 1 -0.12 0.02 -0.08 -0.07 0.00 -0.12 -0.20 0.05 -0.38 11 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 12 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 13 1 0.09 0.38 0.29 0.01 0.51 0.18 -0.05 -0.10 -0.12 14 1 0.09 -0.39 0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 15 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 1 -0.09 0.03 0.01 -0.03 0.00 0.01 0.08 -0.03 -0.02 19 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 20 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.8414 1203.0209 1208.4854 Red. masses -- 1.4481 1.5078 2.0874 Frc consts -- 1.2262 1.2857 1.7961 IR Inten -- 87.5713 0.8667 167.7115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 4 6 0.01 0.01 -0.02 0.00 0.04 0.03 -0.01 -0.01 0.01 5 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 6 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 7 1 0.31 0.01 0.47 0.11 0.11 0.22 -0.24 -0.02 -0.41 8 1 -0.04 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 9 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.03 -0.19 -0.07 10 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.24 -0.01 0.41 11 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.25 0.09 12 1 0.12 -0.27 0.10 0.21 -0.55 0.10 -0.10 0.25 -0.09 13 1 0.00 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 1 0.11 -0.12 0.07 -0.07 0.01 0.03 0.21 -0.21 0.12 19 1 -0.11 -0.12 -0.07 -0.07 -0.01 0.03 -0.21 -0.21 -0.12 20 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.08 21 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.6812 1303.9600 1335.8178 Red. masses -- 1.1067 2.6404 1.3209 Frc consts -- 1.0070 2.6452 1.3887 IR Inten -- 3.1988 0.0622 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 2 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 3 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 5 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 6 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 7 1 0.12 -0.01 0.22 -0.03 0.00 0.00 0.20 0.02 0.31 8 1 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 9 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 10 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 11 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 12 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 13 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.13 15 6 -0.01 0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 16 6 -0.01 -0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.05 0.00 -0.02 0.22 -0.57 0.21 0.02 -0.03 0.00 19 1 0.05 0.00 -0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 20 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.6407 1401.1693 1409.5230 Red. masses -- 8.1227 1.1162 3.4939 Frc consts -- 9.2684 1.2911 4.0898 IR Inten -- 220.3148 5.3486 1.5687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 3 6 0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 4 6 0.00 0.02 0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 5 6 0.00 -0.02 0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 6 6 0.01 0.00 0.01 0.00 0.02 0.02 -0.01 0.09 0.04 7 1 0.01 0.01 0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 8 1 0.06 -0.04 -0.13 -0.23 0.25 0.40 0.05 -0.27 0.27 9 1 0.06 0.05 -0.13 0.22 0.24 -0.39 0.04 0.26 0.28 10 1 0.01 -0.01 0.02 0.00 0.02 0.02 0.14 0.07 0.35 11 1 0.00 0.00 -0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 12 1 0.00 0.00 -0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 13 1 -0.11 0.08 -0.05 -0.34 0.25 -0.18 0.09 0.18 0.19 14 1 -0.10 -0.08 -0.05 0.36 0.26 0.19 0.08 -0.18 0.19 15 6 0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.25 0.20 0.00 0.01 0.00 0.01 0.01 -0.02 19 1 0.23 0.25 0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 20 6 -0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1414.8286 1442.3434 1470.9679 Red. masses -- 1.1231 2.2910 6.0584 Frc consts -- 1.3245 2.8081 7.7235 IR Inten -- 3.1717 2.9070 95.8035 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 2 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 3 6 0.00 -0.01 0.00 0.02 -0.07 0.08 -0.02 -0.06 -0.18 4 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 5 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.00 0.06 6 6 0.00 0.00 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 7 1 0.00 -0.01 -0.02 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 8 1 -0.23 0.23 0.39 -0.01 -0.33 0.31 0.03 -0.11 0.08 9 1 -0.23 -0.24 0.41 0.02 -0.33 -0.32 0.02 0.11 0.08 10 1 0.00 0.01 -0.02 0.05 -0.07 0.03 -0.13 0.01 0.11 11 1 0.01 0.00 0.01 -0.11 -0.24 -0.07 -0.01 0.06 0.06 12 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 13 1 0.36 -0.26 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 14 1 0.34 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.16 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 20 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 22 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1544.1974 1665.7709 1691.6827 Red. masses -- 4.5810 9.5880 8.3944 Frc consts -- 6.4360 15.6751 14.1539 IR Inten -- 1.8916 14.3270 17.1157 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.24 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 2 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 3 6 -0.17 -0.01 -0.22 0.11 0.13 0.16 0.26 0.13 0.31 4 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 5 6 0.03 0.03 0.08 0.00 0.02 -0.02 0.03 0.01 0.08 6 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 7 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 9 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 10 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 11 1 0.26 0.16 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 12 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 13 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 14 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 15 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 16 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 19 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6616 2176.0303 2980.4486 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1412 35.9078 5.6886 IR Inten -- 632.2937 202.3668 0.0443 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 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 0.14 9 1 -0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 10 1 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 15 6 -0.03 0.04 -0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 16 6 0.03 0.04 0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 19 1 0.00 -0.02 -0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 20 6 -0.26 -0.49 -0.19 0.23 0.53 0.17 0.00 0.00 0.00 21 8 0.15 0.34 0.11 -0.13 -0.31 -0.10 0.00 0.00 0.00 22 6 0.26 -0.49 0.19 0.23 -0.53 0.17 0.00 0.00 0.00 23 8 -0.15 0.34 -0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.1239 3071.8249 3073.0664 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8125 5.8260 5.8517 IR Inten -- 17.0972 11.7355 4.7244 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 -0.06 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 5 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.38 0.16 0.14 0.49 0.18 0.13 0.51 0.18 0.14 9 1 0.38 -0.16 0.13 0.52 -0.18 0.14 -0.48 0.17 -0.13 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.19 -0.39 -0.31 -0.14 0.30 0.30 0.14 -0.30 14 1 0.35 -0.19 -0.39 -0.29 0.13 0.28 -0.31 0.14 0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3165.3631 3166.5414 3186.4316 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3689 6.3687 6.4449 IR Inten -- 56.9860 5.2018 32.7822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.03 -0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 7 1 0.09 0.62 -0.06 0.11 0.74 -0.08 -0.02 -0.11 0.01 8 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 0.74 0.07 0.09 -0.61 -0.06 0.02 -0.11 -0.01 11 1 0.05 -0.05 0.06 0.09 -0.08 0.10 0.39 -0.35 0.46 12 1 -0.07 -0.06 -0.08 0.08 0.07 0.09 -0.39 -0.35 -0.46 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 -- 3196.6312 3224.2712 3230.3718 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5403 6.6187 6.6838 IR Inten -- 59.1738 46.3554 82.8546 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 11 1 0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 12 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 16 6 0.00 0.00 0.00 0.02 -0.03 0.04 0.02 -0.04 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.02 0.24 0.42 0.53 -0.23 -0.41 -0.51 19 1 -0.01 0.02 -0.02 -0.23 0.41 -0.51 -0.24 0.42 -0.53 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1479.277472049.241602672.22496 X 1.00000 -0.00006 0.00251 Y 0.00006 1.00000 0.00007 Z -0.00251 -0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22002 0.88069 0.67537 1 imaginary frequencies ignored. Zero-point vibrational energy 486464.2 (Joules/Mol) 116.26773 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.23 177.97 199.90 240.52 315.05 (Kelvin) 337.22 369.95 516.62 562.05 642.46 720.26 798.40 837.22 865.40 969.85 1004.36 1056.65 1109.94 1154.01 1178.83 1262.51 1282.71 1396.84 1405.04 1416.44 1434.11 1523.56 1530.80 1538.39 1576.69 1582.16 1585.23 1669.66 1679.66 1701.06 1724.86 1730.88 1738.74 1787.94 1876.11 1921.94 2002.26 2015.97 2027.99 2035.62 2075.21 2116.39 2221.75 2396.67 2433.95 3019.50 3130.82 4288.20 4320.82 4419.67 4421.45 4554.25 4555.94 4584.56 4599.23 4639.00 4647.78 Zero-point correction= 0.185284 (Hartree/Particle) Thermal correction to Energy= 0.195290 Thermal correction to Enthalpy= 0.196234 Thermal correction to Gibbs Free Energy= 0.149512 Sum of electronic and zero-point Energies= 0.134782 Sum of electronic and thermal Energies= 0.144787 Sum of electronic and thermal Enthalpies= 0.145731 Sum of electronic and thermal Free Energies= 0.099009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.546 39.249 98.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.769 33.288 26.425 Vibration 1 0.597 1.973 4.437 Vibration 2 0.610 1.929 3.042 Vibration 3 0.615 1.914 2.818 Vibration 4 0.624 1.883 2.467 Vibration 5 0.647 1.812 1.968 Vibration 6 0.654 1.788 1.845 Vibration 7 0.667 1.751 1.681 Vibration 8 0.734 1.557 1.126 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.169619D-68 -68.770524 -158.349984 Total V=0 0.284585D+17 16.454212 37.887223 Vib (Bot) 0.178261D-82 -82.748944 -190.536486 Vib (Bot) 1 0.340589D+01 0.532231 1.225507 Vib (Bot) 2 0.165062D+01 0.217647 0.501151 Vib (Bot) 3 0.146392D+01 0.165516 0.381115 Vib (Bot) 4 0.120662D+01 0.081570 0.187821 Vib (Bot) 5 0.903729D+00 -0.043962 -0.101226 Vib (Bot) 6 0.838716D+00 -0.076385 -0.175883 Vib (Bot) 7 0.756459D+00 -0.121215 -0.279107 Vib (Bot) 8 0.510779D+00 -0.291767 -0.671818 Vib (Bot) 9 0.459361D+00 -0.337846 -0.777919 Vib (Bot) 10 0.385123D+00 -0.414400 -0.954192 Vib (Bot) 11 0.328130D+00 -0.483955 -1.114347 Vib (Bot) 12 0.281469D+00 -0.550570 -1.267734 Vib (Bot) 13 0.261375D+00 -0.582736 -1.341799 Vib (Bot) 14 0.247874D+00 -0.605769 -1.394834 Vib (V=0) 0.299083D+03 2.475792 5.700721 Vib (V=0) 1 0.394240D+01 0.595760 1.371789 Vib (V=0) 2 0.222469D+01 0.347269 0.799616 Vib (V=0) 3 0.204695D+01 0.311107 0.716350 Vib (V=0) 4 0.180611D+01 0.256745 0.591176 Vib (V=0) 5 0.153282D+01 0.185492 0.427112 Vib (V=0) 6 0.147644D+01 0.169217 0.389637 Vib (V=0) 7 0.140677D+01 0.148223 0.341296 Vib (V=0) 8 0.121477D+01 0.084494 0.194554 Vib (V=0) 9 0.117898D+01 0.071506 0.164649 Vib (V=0) 10 0.113113D+01 0.053511 0.123214 Vib (V=0) 11 0.109805D+01 0.040624 0.093540 Vib (V=0) 12 0.107378D+01 0.030916 0.071186 Vib (V=0) 13 0.106420D+01 0.027022 0.062219 Vib (V=0) 14 0.105807D+01 0.024514 0.056446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101884D+07 6.008104 13.834171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011296 -0.000003824 0.000029690 2 6 0.000017806 0.000010399 -0.000020249 3 6 0.000025714 0.000010235 -0.000040874 4 6 -0.000012983 -0.000002226 -0.000005655 5 6 -0.000010287 0.000004029 0.000007372 6 6 -0.000014012 -0.000023205 0.000020924 7 1 -0.000018072 0.000011528 0.000038290 8 1 -0.000003918 -0.000027695 -0.000090034 9 1 -0.000001243 -0.000002731 -0.000007896 10 1 0.000013642 0.000002187 -0.000028749 11 1 -0.000004460 -0.000001576 0.000001730 12 1 -0.000005989 0.000014345 -0.000018788 13 1 -0.000000014 0.000004120 0.000000735 14 1 0.000007832 0.000009657 -0.000002659 15 6 0.000066964 -0.000023716 -0.000085879 16 6 -0.000034168 0.000012510 0.000090048 17 8 0.000002387 0.000017037 0.000015541 18 1 -0.000021859 0.000008189 0.000043167 19 1 -0.000006545 -0.000013732 0.000002669 20 6 0.000004050 -0.000013017 0.000016271 21 8 -0.000004379 -0.000002428 0.000014990 22 6 -0.000010440 0.000006859 0.000000674 23 8 -0.000001323 0.000003055 0.000018683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090048 RMS 0.000025483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092511 RMS 0.000025144 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.17208 0.00177 0.00729 0.00794 0.01114 Eigenvalues --- 0.01199 0.01257 0.01518 0.01674 0.01971 Eigenvalues --- 0.02061 0.02319 0.02541 0.02851 0.03795 Eigenvalues --- 0.04239 0.04267 0.04361 0.04940 0.05100 Eigenvalues --- 0.06682 0.07759 0.08174 0.08512 0.08619 Eigenvalues --- 0.08861 0.09987 0.10410 0.11040 0.11188 Eigenvalues --- 0.12042 0.12522 0.15881 0.16189 0.17242 Eigenvalues --- 0.19287 0.22069 0.24113 0.29000 0.30153 Eigenvalues --- 0.31514 0.31700 0.32043 0.32543 0.33800 Eigenvalues --- 0.35322 0.35405 0.36237 0.36322 0.36576 Eigenvalues --- 0.39508 0.39860 0.41648 0.42147 0.44426 Eigenvalues --- 0.46174 0.48600 0.57360 0.59130 0.66389 Eigenvalues --- 0.74158 1.17557 1.188041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.19965 -0.19102 -0.00069 0.29267 -0.18545 R6 R7 R8 R9 R10 1 -0.00153 0.17664 -0.01501 -0.00308 0.01222 R11 R12 R13 R14 R15 1 0.01985 -0.00127 -0.03396 0.00103 -0.00124 R16 R17 R18 R19 R20 1 -0.00153 0.15542 -0.22749 -0.02247 0.00770 R21 R22 R23 R24 R25 1 -0.02200 -0.00481 -0.01094 0.01618 -0.00559 R26 A1 A2 A3 A4 1 -0.00790 0.02125 -0.00327 -0.02196 -0.00763 A5 A6 A7 A8 A9 1 0.13095 -0.04634 0.00053 -0.02648 0.03009 A10 A11 A12 A13 A14 1 0.05656 0.02095 -0.01013 0.03869 -0.00604 A15 A16 A17 A18 A19 1 -0.02837 -0.01512 -0.03349 0.04430 -0.00756 A20 A21 A22 A23 A24 1 0.02403 -0.01732 -0.01630 0.01319 0.00421 A25 A26 A27 A28 A29 1 0.07433 -0.00179 -0.01489 -0.07003 0.01876 A30 A31 A32 A33 A34 1 0.13905 -0.00428 0.05891 0.06958 -0.01400 A35 A36 A37 A38 A39 1 0.15518 -0.03766 0.01774 0.02004 -0.02594 A40 A41 D1 D2 D3 1 0.01610 0.00995 0.03539 0.06591 -0.03262 D4 D5 D6 D7 D8 1 -0.00210 -0.10439 -0.07387 -0.17624 -0.01788 D9 D10 D11 D12 D13 1 -0.10753 0.05083 -0.14538 0.01298 -0.10592 D14 D15 D16 D17 D18 1 -0.14664 -0.12844 0.16130 -0.02576 0.13637 D19 D20 D21 D22 D23 1 -0.05069 -0.18532 -0.18133 -0.14771 -0.00048 D24 D25 D26 D27 D28 1 0.00352 0.03713 0.04055 0.03212 0.04081 D29 D30 D31 D32 D33 1 0.03172 0.02329 0.03199 0.00623 -0.00220 D34 D35 D36 D37 D38 1 0.00650 0.13254 -0.02048 0.11908 -0.03394 D39 D40 D41 D42 D43 1 0.11522 -0.03780 0.02645 -0.24750 0.24918 D44 D45 D46 D47 D48 1 -0.02478 0.07447 -0.13342 0.01720 -0.03126 D49 D50 D51 D52 D53 1 0.15501 0.10656 0.02460 0.07308 -0.20555 D54 D55 D56 D57 D58 1 -0.15707 -0.01413 -0.05242 -0.00145 0.03683 Angle between quadratic step and forces= 76.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248761 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 0.00001 0.00000 -0.00001 -0.00001 2.63948 R2 2.63506 -0.00001 0.00000 -0.00005 -0.00005 2.63501 R3 2.07770 0.00000 0.00000 0.00001 0.00001 2.07770 R4 4.99557 0.00000 0.00000 0.00085 0.00085 4.99642 R5 2.63498 -0.00003 0.00000 0.00003 0.00003 2.63501 R6 2.07769 0.00000 0.00000 0.00002 0.00002 2.07770 R7 4.99793 -0.00003 0.00000 -0.00154 -0.00154 4.99638 R8 2.81519 -0.00005 0.00000 0.00003 0.00003 2.81522 R9 2.08289 0.00000 0.00000 0.00004 0.00004 2.08293 R10 2.87630 0.00003 0.00000 -0.00001 -0.00001 2.87629 R11 2.12401 -0.00001 0.00000 0.00008 0.00008 2.12408 R12 2.12820 0.00000 0.00000 -0.00007 -0.00007 2.12813 R13 2.81527 0.00000 0.00000 -0.00005 -0.00005 2.81522 R14 2.12407 0.00000 0.00000 0.00001 0.00001 2.12408 R15 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12813 R16 2.08296 0.00000 0.00000 -0.00003 -0.00003 2.08292 R17 5.22769 -0.00006 0.00000 -0.01616 -0.01616 5.21153 R18 2.66470 -0.00001 0.00000 0.00004 0.00004 2.66474 R19 2.06469 0.00001 0.00000 -0.00006 -0.00006 2.06463 R20 2.81227 0.00000 0.00000 -0.00012 -0.00012 2.81215 R21 2.06462 0.00000 0.00000 0.00001 0.00001 2.06463 R22 2.81207 0.00001 0.00000 0.00008 0.00008 2.81215 R23 2.66391 0.00000 0.00000 -0.00007 -0.00007 2.66385 R24 2.66377 -0.00001 0.00000 0.00007 0.00007 2.66385 R25 2.30642 0.00000 0.00000 0.00000 0.00000 2.30642 R26 2.30641 0.00000 0.00000 0.00001 0.00001 2.30642 A1 2.06149 0.00002 0.00000 0.00002 0.00002 2.06151 A2 2.10150 -0.00005 0.00000 -0.00021 -0.00021 2.10129 A3 1.81795 0.00004 0.00000 0.00070 0.00070 1.81865 A4 2.10762 0.00003 0.00000 0.00018 0.00018 2.10780 A5 1.14361 -0.00008 0.00000 -0.00093 -0.00093 1.14268 A6 1.60389 0.00004 0.00000 0.00022 0.00022 1.60411 A7 2.06140 0.00001 0.00000 0.00011 0.00011 2.06151 A8 2.10135 -0.00001 0.00000 -0.00006 -0.00006 2.10129 A9 2.10785 -0.00001 0.00000 -0.00005 -0.00005 2.10779 A10 2.08870 -0.00001 0.00000 0.00035 0.00035 2.08905 A11 2.10304 0.00001 0.00000 -0.00021 -0.00021 2.10283 A12 2.02237 0.00000 0.00000 -0.00027 -0.00027 2.02209 A13 1.98109 0.00002 0.00000 0.00017 0.00017 1.98125 A14 1.92459 -0.00004 0.00000 -0.00046 -0.00046 1.92414 A15 1.87271 0.00000 0.00000 0.00031 0.00031 1.87302 A16 1.92059 0.00002 0.00000 -0.00030 -0.00030 1.92029 A17 1.90497 -0.00001 0.00000 0.00017 0.00017 1.90514 A18 1.85491 0.00001 0.00000 0.00013 0.00013 1.85505 A19 1.98130 0.00000 0.00000 -0.00005 -0.00005 1.98125 A20 1.92035 0.00001 0.00000 -0.00006 -0.00006 1.92029 A21 1.90507 0.00000 0.00000 0.00008 0.00008 1.90514 A22 1.92425 -0.00001 0.00000 -0.00011 -0.00011 1.92414 A23 1.87297 0.00001 0.00000 0.00004 0.00004 1.87301 A24 1.85493 0.00000 0.00000 0.00012 0.00012 1.85505 A25 2.08930 -0.00003 0.00000 -0.00026 -0.00026 2.08904 A26 2.10263 0.00002 0.00000 0.00020 0.00020 2.10283 A27 2.02186 0.00002 0.00000 0.00024 0.00024 2.02210 A28 2.19870 0.00007 0.00000 0.00011 0.00011 2.19881 A29 1.86722 0.00000 0.00000 0.00004 0.00004 1.86726 A30 2.10111 -0.00005 0.00000 0.00040 0.00040 2.10152 A31 2.19908 0.00000 0.00000 -0.00027 -0.00027 2.19881 A32 1.86732 -0.00001 0.00000 -0.00006 -0.00006 1.86727 A33 2.10145 0.00000 0.00000 0.00007 0.00007 2.10152 A34 1.88347 -0.00002 0.00000 -0.00001 -0.00001 1.88346 A35 1.35416 0.00000 0.00000 0.00025 0.00024 1.35441 A36 1.90330 0.00001 0.00000 0.00001 0.00001 1.90332 A37 2.35373 -0.00001 0.00000 -0.00005 -0.00005 2.35368 A38 2.02614 -0.00001 0.00000 0.00004 0.00004 2.02619 A39 1.90331 0.00002 0.00000 0.00001 0.00001 1.90332 A40 2.35360 -0.00001 0.00000 0.00008 0.00008 2.35368 A41 2.02627 -0.00001 0.00000 -0.00008 -0.00008 2.02618 D1 -0.00108 0.00000 0.00000 0.00109 0.00109 0.00001 D2 2.97200 -0.00001 0.00000 0.00108 0.00108 2.97308 D3 -2.97422 0.00002 0.00000 0.00117 0.00117 -2.97306 D4 -0.00114 0.00001 0.00000 0.00115 0.00115 0.00001 D5 -1.21468 0.00006 0.00000 0.00181 0.00181 -1.21286 D6 1.75841 0.00006 0.00000 0.00180 0.00180 1.76020 D7 0.59985 -0.00001 0.00000 -0.00011 -0.00011 0.59974 D8 -2.94943 0.00002 0.00000 0.00044 0.00044 -2.94899 D9 -2.71081 -0.00004 0.00000 -0.00022 -0.00022 -2.71103 D10 0.02310 -0.00001 0.00000 0.00033 0.00033 0.02343 D11 2.23223 -0.00001 0.00000 0.00026 0.00026 2.23249 D12 -1.31705 0.00001 0.00000 0.00081 0.00081 -1.31623 D13 0.97261 0.00009 0.00000 -0.00215 -0.00215 0.97046 D14 -1.03068 0.00009 0.00000 -0.00184 -0.00184 -1.03252 D15 3.10276 0.00006 0.00000 -0.00216 -0.00216 3.10060 D16 -0.60026 0.00001 0.00000 0.00053 0.00053 -0.59973 D17 2.94801 0.00002 0.00000 0.00096 0.00096 2.94898 D18 2.71049 0.00002 0.00000 0.00054 0.00055 2.71104 D19 -0.02441 0.00002 0.00000 0.00098 0.00098 -0.02343 D20 0.57703 -0.00002 0.00000 -0.00315 -0.00315 0.57388 D21 2.74106 -0.00001 0.00000 -0.00378 -0.00378 2.73728 D22 -1.52905 -0.00002 0.00000 -0.00369 -0.00369 -1.53274 D23 -2.95309 -0.00002 0.00000 -0.00356 -0.00356 -2.95665 D24 -0.78905 -0.00001 0.00000 -0.00419 -0.00419 -0.79324 D25 1.22402 -0.00002 0.00000 -0.00410 -0.00410 1.21992 D26 -0.00382 0.00000 0.00000 0.00386 0.00386 0.00004 D27 2.16191 -0.00001 0.00000 0.00364 0.00364 2.16555 D28 -2.09215 -0.00001 0.00000 0.00379 0.00379 -2.08836 D29 -2.17003 0.00002 0.00000 0.00457 0.00457 -2.16546 D30 -0.00430 0.00001 0.00000 0.00434 0.00434 0.00005 D31 2.02483 0.00001 0.00000 0.00450 0.00450 2.02933 D32 2.08396 0.00001 0.00000 0.00448 0.00448 2.08845 D33 -2.03348 0.00000 0.00000 0.00426 0.00426 -2.02923 D34 -0.00436 0.00000 0.00000 0.00441 0.00441 0.00005 D35 -0.57140 0.00001 0.00000 -0.00254 -0.00254 -0.57394 D36 2.95966 -0.00001 0.00000 -0.00306 -0.00306 2.95660 D37 -2.73502 0.00002 0.00000 -0.00233 -0.00233 -2.73735 D38 0.79604 -0.00001 0.00000 -0.00286 -0.00286 0.79318 D39 1.53511 0.00002 0.00000 -0.00244 -0.00244 1.53267 D40 -1.21701 -0.00001 0.00000 -0.00296 -0.00297 -1.21998 D41 0.00044 -0.00002 0.00000 -0.00043 -0.00043 0.00001 D42 -2.63801 -0.00001 0.00000 0.00006 0.00006 -2.63795 D43 2.63717 0.00000 0.00000 0.00080 0.00080 2.63797 D44 -0.00128 0.00001 0.00000 0.00129 0.00129 0.00001 D45 -1.42078 0.00005 0.00000 0.00135 0.00135 -1.41943 D46 2.28680 0.00000 0.00000 0.00008 0.00008 2.28688 D47 0.01097 -0.00002 0.00000 -0.00107 -0.00107 0.00990 D48 -3.12750 -0.00003 0.00000 -0.00148 -0.00148 -3.12898 D49 2.68159 0.00004 0.00000 -0.00002 -0.00002 2.68157 D50 -0.45689 0.00003 0.00000 -0.00042 -0.00042 -0.45731 D51 -0.00880 0.00000 0.00000 -0.00111 -0.00111 -0.00991 D52 3.12972 0.00000 0.00000 -0.00074 -0.00074 3.12897 D53 -2.68104 0.00001 0.00000 -0.00054 -0.00054 -2.68158 D54 0.45747 0.00001 0.00000 -0.00018 -0.00018 0.45730 D55 0.01567 -0.00001 0.00000 0.00043 0.00043 0.01610 D56 -3.12350 -0.00001 0.00000 0.00014 0.00014 -3.12335 D57 -0.01647 0.00002 0.00000 0.00038 0.00038 -0.01609 D58 3.12266 0.00003 0.00000 0.00070 0.00070 3.12336 Item Value Threshold Converged? 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.00001868|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 11 19:35:22 2010.