Entering Link 1 = C:\G03W\l1.exe PID= 4184. 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 23-Mar-2011 ****************************************** %mem=250MB %chk=H:\Lab\New folder (2)\exo_endo\endo_pdt_opt.chk ---------------------------------- # opt=calcfc am1 geom=connectivity ---------------------------------- 1/10=4,14=-1,18=50,26=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; 1/10=4,14=-1,18=50/3(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; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.4281 4.40856 -0.30918 C -4.70193 3.7109 0.12023 C -5.61047 3.75891 -1.07081 C -3.24625 4.33089 -1.85564 H -2.26653 4.66219 -2.13003 H -6.62603 3.52952 -0.824 C -5.4926 5.14055 -1.7469 C -4.33366 5.24487 -2.45144 C -5.06523 2.7455 -2.12844 C -3.51682 2.90347 -2.24626 H -2.981 2.29463 -1.54832 H -3.22025 2.63697 -3.2392 H -5.27473 1.72246 -1.89517 H -5.54961 3.01137 -3.04473 H -6.23273 5.91048 -1.68123 H -4.19067 5.88723 -3.29514 H -4.59789 2.67568 0.37004 H -2.5891 4.00196 0.21587 C -3.67423 5.85107 0.12125 C -5.11982 4.56714 1.32017 O -4.59876 5.92758 1.24186 O -3.16008 6.85307 -0.44018 O -5.81652 4.13853 2.27645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5145 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5591 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.5254 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4988 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.5322 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5427 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.563 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.5404 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.5044 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3603 calculate D2E/DX2 analytically ! ! R15 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(8,16) 1.07 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.5609 calculate D2E/DX2 analytically ! ! R18 R(9,13) 1.07 calculate D2E/DX2 analytically ! ! R19 R(9,14) 1.07 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.07 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4548 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4589 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.879 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.2016 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 102.7034 calculate D2E/DX2 analytically ! ! A4 A(4,1,18) 112.1075 calculate D2E/DX2 analytically ! ! A5 A(4,1,19) 110.2329 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 110.3295 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.6515 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 115.4729 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 101.1872 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 105.9897 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 116.0473 calculate D2E/DX2 analytically ! ! A12 A(17,2,20) 112.6033 calculate D2E/DX2 analytically ! ! A13 A(2,3,6) 112.6549 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 109.3075 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 107.7885 calculate D2E/DX2 analytically ! ! A16 A(6,3,7) 111.445 calculate D2E/DX2 analytically ! ! A17 A(6,3,9) 110.3761 calculate D2E/DX2 analytically ! ! A18 A(7,3,9) 104.9209 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 110.227 calculate D2E/DX2 analytically ! ! A20 A(1,4,8) 105.7695 calculate D2E/DX2 analytically ! ! A21 A(1,4,10) 106.4894 calculate D2E/DX2 analytically ! ! A22 A(5,4,8) 111.3135 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 113.0707 calculate D2E/DX2 analytically ! ! A24 A(8,4,10) 109.6077 calculate D2E/DX2 analytically ! ! A25 A(3,7,8) 111.1467 calculate D2E/DX2 analytically ! ! A26 A(3,7,15) 124.3809 calculate D2E/DX2 analytically ! ! A27 A(8,7,15) 124.4669 calculate D2E/DX2 analytically ! ! A28 A(4,8,7) 110.8309 calculate D2E/DX2 analytically ! ! A29 A(4,8,16) 124.5307 calculate D2E/DX2 analytically ! ! A30 A(7,8,16) 124.6306 calculate D2E/DX2 analytically ! ! A31 A(3,9,10) 109.3607 calculate D2E/DX2 analytically ! ! A32 A(3,9,13) 113.8346 calculate D2E/DX2 analytically ! ! A33 A(3,9,14) 105.0962 calculate D2E/DX2 analytically ! ! A34 A(10,9,13) 107.905 calculate D2E/DX2 analytically ! ! A35 A(10,9,14) 111.0561 calculate D2E/DX2 analytically ! ! A36 A(13,9,14) 109.6115 calculate D2E/DX2 analytically ! ! A37 A(4,10,9) 104.7637 calculate D2E/DX2 analytically ! ! A38 A(4,10,11) 106.287 calculate D2E/DX2 analytically ! ! A39 A(4,10,12) 115.3036 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 112.9504 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 108.6499 calculate D2E/DX2 analytically ! ! A42 A(11,10,12) 108.9533 calculate D2E/DX2 analytically ! ! A43 A(1,19,21) 111.694 calculate D2E/DX2 analytically ! ! A44 A(1,19,22) 124.1378 calculate D2E/DX2 analytically ! ! A45 A(21,19,22) 124.1558 calculate D2E/DX2 analytically ! ! A46 A(2,20,21) 112.4371 calculate D2E/DX2 analytically ! ! A47 A(2,20,23) 123.7651 calculate D2E/DX2 analytically ! ! A48 A(21,20,23) 123.7887 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 102.6668 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -25.4914 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) 91.2747 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) -150.2105 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -169.5706 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 69.9944 calculate D2E/DX2 analytically ! ! D6 D(18,1,4,5) -45.9378 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,21) 26.6711 calculate D2E/DX2 analytically ! ! D8 D(2,1,19,22) -152.0915 calculate D2E/DX2 analytically ! ! D9 D(4,1,19,21) 144.8646 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) -165.0456 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -40.573 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,6) 71.9361 calculate D2E/DX2 analytically ! ! D13 D(1,2,20,21) 25.3806 calculate D2E/DX2 analytically ! ! D14 D(1,2,20,23) -153.5526 calculate D2E/DX2 analytically ! ! D15 D(3,2,20,21) -88.3704 calculate D2E/DX2 analytically ! ! D16 D(2,3,7,8) 75.4118 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,15) -105.4031 calculate D2E/DX2 analytically ! ! D18 D(6,3,7,8) -159.4111 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,10) -44.6228 calculate D2E/DX2 analytically ! ! D20 D(2,3,9,13) 76.1398 calculate D2E/DX2 analytically ! ! D21 D(6,3,9,10) -168.0372 calculate D2E/DX2 analytically ! ! D22 D(1,4,8,7) -38.2925 calculate D2E/DX2 analytically ! ! D23 D(1,4,8,16) 140.729 calculate D2E/DX2 analytically ! ! D24 D(5,4,8,7) -158.016 calculate D2E/DX2 analytically ! ! D25 D(1,4,10,9) 73.8526 calculate D2E/DX2 analytically ! ! D26 D(1,4,10,11) -45.956 calculate D2E/DX2 analytically ! ! D27 D(5,4,10,9) -164.9496 calculate D2E/DX2 analytically ! ! D28 D(3,7,8,4) -27.2061 calculate D2E/DX2 analytically ! ! D29 D(3,7,8,16) 153.7736 calculate D2E/DX2 analytically ! ! D30 D(15,7,8,4) 153.6096 calculate D2E/DX2 analytically ! ! D31 D(3,9,10,4) -27.032 calculate D2E/DX2 analytically ! ! D32 D(3,9,10,11) 88.2167 calculate D2E/DX2 analytically ! ! D33 D(13,9,10,4) -151.3405 calculate D2E/DX2 analytically ! ! D34 D(1,19,21,20) -10.9209 calculate D2E/DX2 analytically ! ! D35 D(22,19,21,20) 167.8414 calculate D2E/DX2 analytically ! ! D36 D(2,20,21,19) -9.4107 calculate D2E/DX2 analytically ! ! D37 D(23,20,21,19) 169.5221 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.428095 4.408557 -0.309179 2 6 0 -4.701929 3.710896 0.120231 3 6 0 -5.610472 3.758906 -1.070810 4 6 0 -3.246248 4.330894 -1.855639 5 1 0 -2.266528 4.662195 -2.130026 6 1 0 -6.626034 3.529516 -0.824001 7 6 0 -5.492601 5.140553 -1.746900 8 6 0 -4.333657 5.244866 -2.451440 9 6 0 -5.065234 2.745497 -2.128444 10 6 0 -3.516817 2.903467 -2.246264 11 1 0 -2.981003 2.294635 -1.548320 12 1 0 -3.220253 2.636968 -3.239203 13 1 0 -5.274728 1.722465 -1.895167 14 1 0 -5.549612 3.011374 -3.044734 15 1 0 -6.232732 5.910483 -1.681232 16 1 0 -4.190665 5.887226 -3.295139 17 1 0 -4.597887 2.675680 0.370040 18 1 0 -2.589103 4.001960 0.215865 19 6 0 -3.674230 5.851069 0.121252 20 6 0 -5.119823 4.567143 1.320169 21 8 0 -4.598765 5.927578 1.241864 22 8 0 -3.160084 6.853073 -0.440184 23 8 0 -5.816520 4.138533 2.276451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514521 0.000000 3 C 2.401020 1.498777 0.000000 4 C 1.559051 2.531297 2.555911 0.000000 5 H 2.174639 3.449609 3.622131 1.070000 0.000000 6 H 3.356272 2.150965 1.070000 3.623456 4.689771 7 C 2.620122 2.480979 1.542705 2.390287 3.283771 8 C 2.471586 3.016982 2.396764 1.540384 2.171597 9 C 2.959006 2.473969 1.562970 2.428294 3.392121 10 C 2.454682 2.767079 2.548894 1.504441 2.160985 11 H 2.490789 2.784141 3.047329 2.076331 2.540511 12 H 3.430272 3.825504 3.416698 2.187306 2.498281 13 H 3.624983 2.888561 2.222472 3.304571 4.212652 14 H 3.733124 3.350358 2.111607 2.908705 3.786891 15 H 3.464722 3.229058 2.321445 3.382988 4.182154 16 H 3.418177 4.081979 3.390168 2.320830 2.561346 17 H 2.198320 1.070000 2.067547 3.085499 3.953708 18 H 1.070000 2.134923 3.292913 2.197992 2.458286 19 C 1.525350 2.374133 3.089853 2.530257 2.909175 20 C 2.354116 1.532203 2.571140 3.694841 4.478188 21 O 2.466501 2.486440 3.327935 3.738078 4.290707 22 O 2.462652 3.544662 3.996994 2.893497 2.907569 23 O 3.530293 2.464645 3.375015 4.870059 5.682755 6 7 8 9 10 6 H 0.000000 7 C 2.175282 0.000000 8 C 3.293323 1.360297 0.000000 9 C 2.179990 2.462623 2.624191 0.000000 10 C 3.475917 3.026159 2.488268 1.560907 0.000000 11 H 3.916098 3.800896 3.368852 2.209941 1.070000 12 H 4.269565 3.695736 2.943021 2.156274 1.070000 13 H 2.497771 3.428232 3.688138 1.070000 2.146691 14 H 2.521668 2.494198 2.611328 1.070000 2.186654 15 H 2.560964 1.070000 2.154705 3.402968 4.091162 16 H 4.194799 2.156293 1.070000 3.463598 3.233733 17 H 2.503627 3.370095 3.825086 2.542776 2.840008 18 H 4.195394 3.684988 3.420936 3.633966 2.851214 19 C 3.872500 2.702091 2.724164 4.079289 3.783949 20 C 2.818298 3.142399 3.911828 3.900552 4.249339 21 O 3.758766 3.217306 3.765219 4.658563 4.741613 22 O 4.817277 3.175038 2.829974 4.832391 4.357588 23 O 3.261751 4.158885 5.076989 4.680607 5.221970 11 12 13 14 15 11 H 0.000000 12 H 1.741700 0.000000 13 H 2.389321 2.619850 0.000000 14 H 3.057896 2.367259 1.748814 0.000000 15 H 4.864748 4.713619 4.301516 3.275763 0.000000 16 H 4.173892 3.392492 4.525522 3.190606 2.602935 17 H 2.537640 3.863420 2.549097 3.560779 4.164659 18 H 2.486140 3.768163 4.106718 4.514131 4.529621 19 C 3.989518 4.672172 4.865481 4.648052 3.130241 20 C 4.238758 5.303000 4.295878 4.653763 3.471533 21 O 4.858040 5.727859 5.289694 5.270984 3.348825 22 O 4.694614 5.060995 5.736884 5.220362 3.445264 23 O 5.105780 6.278355 4.851116 5.445800 4.356180 16 17 18 19 20 16 H 0.000000 17 H 4.890132 0.000000 18 H 4.294924 2.412053 0.000000 19 C 3.455393 3.316343 2.146079 0.000000 20 C 4.889480 2.180090 2.818414 2.274995 0.000000 21 O 4.555498 3.366737 2.966381 1.454781 1.458910 22 O 3.185235 4.491587 2.980816 1.258400 3.487821 23 O 6.061679 2.694329 3.831564 3.488133 1.258400 21 22 23 21 O 0.000000 22 O 2.399090 0.000000 23 O 2.398746 4.669635 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 0.018570 0.390984 -0.979067 2 6 0 0.354013 -0.975939 -0.419804 3 6 0 -0.559320 -1.168294 0.752865 4 6 0 -1.447106 0.790383 -0.628476 5 1 0 -1.732755 1.665276 -1.174248 6 1 0 -0.253837 -1.975663 1.385112 7 6 0 -0.665481 0.154756 1.539129 8 6 0 -1.458685 1.049096 0.889982 9 6 0 -1.998646 -1.424540 0.200096 10 6 0 -2.302732 -0.406347 -0.943251 11 1 0 -1.990011 -0.754033 -1.905655 12 1 0 -3.356476 -0.221924 -0.965892 13 1 0 -2.142736 -2.410292 -0.190330 14 1 0 -2.649462 -1.270379 1.035304 15 1 0 -0.188535 0.338972 2.479068 16 1 0 -2.003909 1.836589 1.366937 17 1 0 0.168183 -1.800077 -1.076435 18 1 0 0.201018 0.413884 -2.033149 19 6 0 1.002026 1.301808 -0.251119 20 6 0 1.841469 -0.806766 -0.093461 21 8 0 2.203593 0.585619 0.148506 22 8 0 0.789140 2.517329 -0.004629 23 8 0 2.662751 -1.759598 -0.059135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3264875 0.9058791 0.6801920 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 431.6280632509 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= 0.107D+01 DiagD=T ESCF= 24.954527 Diff= 0.206D+02 RMSDP= 0.188D+00. It= 2 PL= 0.122D+00 DiagD=T ESCF= -0.063674 Diff=-0.250D+02 RMSDP= 0.825D-02. It= 3 PL= 0.402D-01 DiagD=T ESCF= -1.932664 Diff=-0.187D+01 RMSDP= 0.416D-02. It= 4 PL= 0.132D-01 DiagD=F ESCF= -2.302017 Diff=-0.369D+00 RMSDP= 0.802D-03. It= 5 PL= 0.492D-02 DiagD=F ESCF= -2.205016 Diff= 0.970D-01 RMSDP= 0.326D-03. It= 6 PL= 0.314D-02 DiagD=F ESCF= -2.207426 Diff=-0.241D-02 RMSDP= 0.299D-03. It= 7 PL= 0.545D-03 DiagD=F ESCF= -2.208813 Diff=-0.139D-02 RMSDP= 0.354D-04. It= 8 PL= 0.301D-03 DiagD=F ESCF= -2.208265 Diff= 0.548D-03 RMSDP= 0.166D-04. It= 9 PL= 0.147D-03 DiagD=F ESCF= -2.208271 Diff=-0.563D-05 RMSDP= 0.193D-04. It= 10 PL= 0.244D-04 DiagD=F ESCF= -2.208276 Diff=-0.518D-05 RMSDP= 0.161D-05. It= 11 PL= 0.133D-04 DiagD=F ESCF= -2.208273 Diff= 0.252D-05 RMSDP= 0.720D-06. It= 12 PL= 0.565D-05 DiagD=F ESCF= -2.208273 Diff=-0.106D-07 RMSDP= 0.758D-06. It= 13 PL= 0.238D-05 DiagD=F ESCF= -2.208273 Diff=-0.877D-08 RMSDP= 0.127D-06. It= 14 PL= 0.882D-06 DiagD=F ESCF= -2.208273 Diff= 0.321D-08 RMSDP= 0.727D-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= 62 J= 61 Difference= 1.3301893166D-04 Max difference between analytic and numerical forces: I= 65 Difference= 1.4470461729D-04 Energy= -0.081154135393 NIter= 15. Dipole moment= -1.717191 -0.572813 -0.521167 ********************************************************************** 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 -- -1.59824 -1.45192 -1.41843 -1.35816 -1.22589 Alpha occ. eigenvalues -- -1.20308 -1.18046 -0.96629 -0.90542 -0.86108 Alpha occ. eigenvalues -- -0.83415 -0.80638 -0.70021 -0.68604 -0.66951 Alpha occ. eigenvalues -- -0.64735 -0.61755 -0.61001 -0.58741 -0.56200 Alpha occ. eigenvalues -- -0.54740 -0.54581 -0.53823 -0.51906 -0.50646 Alpha occ. eigenvalues -- -0.50152 -0.48771 -0.46499 -0.46054 -0.44312 Alpha occ. eigenvalues -- -0.43821 -0.42589 -0.42094 -0.37003 Alpha virt. eigenvalues -- -0.00008 0.01326 0.01957 0.04057 0.06602 Alpha virt. eigenvalues -- 0.08833 0.09602 0.10245 0.11602 0.11765 Alpha virt. eigenvalues -- 0.12058 0.12275 0.12903 0.13318 0.14228 Alpha virt. eigenvalues -- 0.14741 0.15280 0.15299 0.15967 0.16424 Alpha virt. eigenvalues -- 0.16656 0.16820 0.17031 0.17305 0.18241 Alpha virt. eigenvalues -- 0.19407 0.20790 0.21341 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.071348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.060015 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878785 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880117 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.211420 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.139881 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155853 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.156320 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.915591 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.898757 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.909823 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.901729 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843644 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844580 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855702 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866281 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.698347 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.704626 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.212296 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.264853 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261390 Mulliken atomic charges: 1 1 C -0.139153 2 C -0.129493 3 C -0.071348 4 C -0.060015 5 H 0.121215 6 H 0.119883 7 C -0.211420 8 C -0.139881 9 C -0.155853 10 C -0.156320 11 H 0.084409 12 H 0.101243 13 H 0.090177 14 H 0.098271 15 H 0.156356 16 H 0.155420 17 H 0.144298 18 H 0.133719 19 C 0.301653 20 C 0.295374 21 O -0.212296 22 O -0.264853 23 O -0.261390 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005433 2 C 0.014805 3 C 0.048535 4 C 0.061200 5 H 0.000000 6 H 0.000000 7 C -0.055063 8 C 0.015539 9 C 0.032595 10 C 0.029333 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.301653 20 C 0.295374 21 O -0.212296 22 O -0.264853 23 O -0.261390 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.159555 2 C -0.167480 3 C 0.034472 4 C 0.038247 5 H 0.064046 6 H 0.064766 7 C -0.230134 8 C -0.109931 9 C -0.044754 10 C -0.071549 11 H 0.033749 12 H 0.056780 13 H 0.039842 14 H 0.041173 15 H 0.142018 16 H 0.141460 17 H 0.097257 18 H 0.085096 19 C 1.063816 20 C 1.115153 21 O -0.843088 22 O -0.674605 23 O -0.716427 Sum of APT charges= 0.00035 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074459 2 C -0.070223 3 C 0.099238 4 C 0.102293 5 H 0.000000 6 H 0.000000 7 C -0.088115 8 C 0.031528 9 C 0.036262 10 C 0.018981 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 1.063816 20 C 1.115153 21 O -0.843088 22 O -0.674605 23 O -0.716427 Sum of APT charges= 0.00035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002626494 0.023822806 -0.021920902 2 6 -0.002420298 0.034732654 0.014653943 3 6 0.006727970 0.024018237 -0.031749812 4 6 -0.031512916 0.020602066 -0.001624178 5 1 0.029834952 0.011475292 -0.008615046 6 1 -0.031836178 -0.006207602 0.007607757 7 6 0.019106164 -0.031025633 -0.013007492 8 6 -0.004290416 -0.017386933 0.034600734 9 6 0.029807768 0.019426022 0.028459007 10 6 -0.050274450 0.017439016 0.006438372 11 1 0.013527946 -0.028425755 0.021376736 12 1 0.011104883 -0.003405423 -0.031742129 13 1 -0.010534886 -0.029339927 0.012191638 14 1 -0.012650064 0.004449911 -0.033572097 15 1 -0.018058827 0.002771370 -0.002812836 16 1 0.011315149 0.013176303 -0.006001604 17 1 0.008204171 -0.032309292 0.018649415 18 1 0.030918066 -0.010788926 0.013696351 19 6 0.022849947 0.052976976 -0.013703985 20 6 -0.039339663 -0.008966635 0.041952753 21 8 0.014211081 -0.057032418 -0.037544645 22 8 -0.041416570 -0.049407478 0.057153173 23 8 0.047352663 0.049405369 -0.054485154 ------------------------------------------------------------------- Cartesian Forces: Max 0.057153173 RMS 0.027176684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084447972 RMS 0.018979688 Search for a local minimum. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. RFO step: Lambda= 1.29764328D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11109045 RMS(Int)= 0.00758771 Iteration 2 RMS(Cart)= 0.00909970 RMS(Int)= 0.00167339 Iteration 3 RMS(Cart)= 0.00002763 RMS(Int)= 0.00167324 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00167324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86203 0.02473 0.00000 0.05918 0.05867 2.92070 R2 2.94618 0.00009 0.00000 -0.03548 -0.03623 2.90995 R3 2.02201 0.03506 0.00000 0.07903 0.07903 2.10104 R4 2.88249 -0.00130 0.00000 -0.01971 -0.02032 2.86218 R5 2.83228 0.02786 0.00000 0.06097 0.06181 2.89409 R6 2.02201 0.03641 0.00000 0.08189 0.08189 2.10389 R7 2.89544 -0.01071 0.00000 -0.04613 -0.04678 2.84866 R8 2.02201 0.03330 0.00000 0.07715 0.07715 2.09916 R9 2.91529 -0.01804 0.00000 -0.07177 -0.07174 2.84355 R10 2.95358 -0.00763 0.00000 -0.03302 -0.03344 2.92014 R11 2.02201 0.03308 0.00000 0.07725 0.07725 2.09925 R12 2.91090 -0.01386 0.00000 -0.07336 -0.07372 2.83718 R13 2.84298 0.02557 0.00000 0.04759 0.04786 2.89084 R14 2.57059 -0.00464 0.00000 -0.02509 -0.02501 2.54558 R15 2.02201 0.01431 0.00000 0.04228 0.04228 2.06429 R16 2.02201 0.01415 0.00000 0.04156 0.04156 2.06357 R17 2.94969 -0.00943 0.00000 -0.07138 -0.07140 2.87829 R18 2.02201 0.03277 0.00000 0.07496 0.07496 2.09697 R19 2.02201 0.03558 0.00000 0.08589 0.08589 2.10790 R20 2.02201 0.03689 0.00000 0.08691 0.08691 2.10892 R21 2.02201 0.03338 0.00000 0.07895 0.07895 2.10096 R22 2.74914 -0.05048 0.00000 -0.11538 -0.11419 2.63495 R23 2.37803 -0.08176 0.00000 -0.08745 -0.08745 2.29058 R24 2.75694 -0.05411 0.00000 -0.14221 -0.14110 2.61584 R25 2.37803 -0.08445 0.00000 -0.08458 -0.08458 2.29345 A1 1.93520 -0.00259 0.00000 -0.02187 -0.02245 1.91276 A2 1.92338 0.00566 0.00000 0.01633 0.01679 1.94017 A3 1.79251 -0.00918 0.00000 -0.01893 -0.02105 1.77146 A4 1.95665 -0.00307 0.00000 -0.00276 -0.00252 1.95413 A5 1.92393 0.01498 0.00000 0.03867 0.04118 1.96511 A6 1.92561 -0.00614 0.00000 -0.01250 -0.01303 1.91259 A7 1.84397 -0.00103 0.00000 0.02299 0.02214 1.86611 A8 2.01538 -0.00312 0.00000 -0.03729 -0.03680 1.97858 A9 1.76605 -0.00663 0.00000 0.02504 0.02215 1.78820 A10 1.84987 0.00797 0.00000 0.05561 0.05646 1.90633 A11 2.02541 0.00495 0.00000 -0.03290 -0.03264 1.99276 A12 1.96530 -0.00276 0.00000 -0.03663 -0.03491 1.93039 A13 1.96620 0.00377 0.00000 -0.02326 -0.02251 1.94369 A14 1.90778 -0.00102 0.00000 0.01586 0.01153 1.91931 A15 1.88126 -0.00226 0.00000 -0.02178 -0.02272 1.85854 A16 1.94508 0.00142 0.00000 0.01496 0.01797 1.96305 A17 1.92643 -0.00334 0.00000 0.01931 0.02055 1.94697 A18 1.83122 0.00110 0.00000 -0.00481 -0.00512 1.82609 A19 1.92382 -0.00363 0.00000 0.00213 0.00234 1.92617 A20 1.84603 0.00034 0.00000 -0.00629 -0.00845 1.83758 A21 1.85859 -0.00546 0.00000 -0.00930 -0.00952 1.84908 A22 1.94279 0.00571 0.00000 0.02519 0.02809 1.97088 A23 1.97346 0.01215 0.00000 -0.01187 -0.01210 1.96136 A24 1.91302 -0.01043 0.00000 -0.00105 -0.00215 1.91087 A25 1.93988 0.00607 0.00000 0.04695 0.04249 1.98236 A26 2.17086 -0.01002 0.00000 -0.06134 -0.05908 2.11178 A27 2.17236 0.00398 0.00000 0.01433 0.01655 2.18890 A28 1.93436 0.01037 0.00000 0.04652 0.04150 1.97587 A29 2.17347 -0.01232 0.00000 -0.06945 -0.06694 2.10653 A30 2.17521 0.00196 0.00000 0.02263 0.02501 2.20022 A31 1.90870 -0.00019 0.00000 -0.00251 -0.00353 1.90518 A32 1.98679 -0.00645 0.00000 -0.03850 -0.03780 1.94899 A33 1.83427 0.00918 0.00000 0.04026 0.04052 1.87480 A34 1.88330 0.00459 0.00000 0.04972 0.05021 1.93351 A35 1.93830 -0.00420 0.00000 -0.02832 -0.02806 1.91024 A36 1.91308 -0.00319 0.00000 -0.02346 -0.02319 1.88989 A37 1.82847 0.01015 0.00000 0.05780 0.05678 1.88525 A38 1.85506 0.00513 0.00000 0.03891 0.03924 1.89430 A39 2.01243 -0.01020 0.00000 -0.07204 -0.07172 1.94071 A40 1.97136 -0.00642 0.00000 -0.03802 -0.03863 1.93273 A41 1.89630 0.00068 0.00000 0.04073 0.04105 1.93735 A42 1.90159 0.00043 0.00000 -0.02840 -0.02808 1.87351 A43 1.94943 -0.00499 0.00000 -0.02257 -0.02258 1.92685 A44 2.16661 0.03406 0.00000 0.15582 0.15548 2.32209 A45 2.16693 -0.02904 0.00000 -0.13386 -0.13395 2.03298 A46 1.96240 -0.00094 0.00000 -0.03060 -0.03137 1.93103 A47 2.16011 0.02756 0.00000 0.15440 0.15387 2.31398 A48 2.16052 -0.02674 0.00000 -0.12469 -0.12470 2.03582 A49 1.79187 0.02807 0.00000 0.10298 0.10502 1.89689 D1 -0.44491 0.00431 0.00000 0.04595 0.04634 -0.39857 D2 1.59304 0.01176 0.00000 0.10968 0.11011 1.70315 D3 -2.62167 0.00604 0.00000 0.05333 0.05367 -2.56800 D4 -2.95957 -0.00196 0.00000 0.02042 0.01941 -2.94016 D5 1.22163 -0.00702 0.00000 -0.00715 -0.01050 1.21113 D6 -0.80177 0.00125 0.00000 0.02345 0.02287 -0.77889 D7 0.46550 -0.00979 0.00000 -0.08235 -0.08280 0.38269 D8 -2.65450 -0.01076 0.00000 -0.05000 -0.04695 -2.70145 D9 2.52836 -0.01095 0.00000 -0.10036 -0.10219 2.42618 D10 -2.88059 -0.00018 0.00000 -0.00661 -0.00468 -2.88527 D11 -0.70813 0.00358 0.00000 0.00808 0.01100 -0.69713 D12 1.25552 -0.00016 0.00000 -0.00422 -0.00490 1.25062 D13 0.44298 -0.01098 0.00000 -0.08786 -0.08947 0.35351 D14 -2.68000 -0.00386 0.00000 -0.03463 -0.03001 -2.71001 D15 -1.54235 -0.00777 0.00000 -0.11667 -0.11486 -1.65722 D16 1.31618 -0.01294 0.00000 -0.15962 -0.15902 1.15717 D17 -1.83963 -0.01114 0.00000 -0.16393 -0.16186 -2.00149 D18 -2.78225 -0.00784 0.00000 -0.16742 -0.16673 -2.94898 D19 -0.77882 -0.00202 0.00000 -0.03731 -0.03734 -0.81615 D20 1.32889 -0.00060 0.00000 -0.00120 -0.00117 1.32772 D21 -2.93280 -0.00310 0.00000 -0.00636 -0.00733 -2.94013 D22 -0.66833 -0.01122 0.00000 -0.16435 -0.16318 -0.83151 D23 2.45618 -0.01015 0.00000 -0.18288 -0.18006 2.27612 D24 -2.75790 -0.01018 0.00000 -0.17687 -0.17634 -2.93424 D25 1.28897 0.00344 0.00000 -0.00751 -0.00619 1.28278 D26 -0.80208 0.00341 0.00000 -0.01056 -0.01157 -0.81365 D27 -2.87891 0.00256 0.00000 -0.01833 -0.01673 -2.89565 D28 -0.47484 0.00627 0.00000 0.17447 0.17780 -0.29703 D29 2.68386 0.00537 0.00000 0.19411 0.19683 2.88069 D30 2.68099 0.00460 0.00000 0.17952 0.18152 2.86251 D31 -0.47180 0.00181 0.00000 0.05939 0.06020 -0.41160 D32 1.53967 0.01078 0.00000 0.12133 0.12084 1.66051 D33 -2.64139 0.00692 0.00000 0.07635 0.07670 -2.56469 D34 -0.19061 -0.00068 0.00000 0.01331 0.01425 -0.17636 D35 2.92939 0.00121 0.00000 -0.01480 -0.01105 2.91833 D36 -0.16425 0.00390 0.00000 0.04108 0.04263 -0.12162 D37 2.95872 -0.00254 0.00000 -0.00868 -0.00304 2.95568 Item Value Threshold Converged? Maximum Force 0.084448 0.000450 NO RMS Force 0.018980 0.000300 NO Maximum Displacement 0.516272 0.001800 NO RMS Displacement 0.111004 0.001200 NO Predicted change in Energy=-6.282155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.378113 4.423702 -0.337689 2 6 0 -4.685850 3.728649 0.104468 3 6 0 -5.630906 3.749116 -1.100479 4 6 0 -3.253464 4.361833 -1.871269 5 1 0 -2.233525 4.666730 -2.188774 6 1 0 -6.673743 3.510963 -0.800967 7 6 0 -5.524757 5.069436 -1.814434 8 6 0 -4.325516 5.274506 -2.392656 9 6 0 -5.079460 2.715272 -2.107924 10 6 0 -3.577792 2.918633 -2.261364 11 1 0 -3.014952 2.233053 -1.584140 12 1 0 -3.250266 2.700006 -3.301065 13 1 0 -5.305850 1.675501 -1.793306 14 1 0 -5.581426 2.901942 -3.086402 15 1 0 -6.371007 5.759267 -1.850184 16 1 0 -4.094621 6.034785 -3.141733 17 1 0 -4.536422 2.676172 0.435330 18 1 0 -2.495076 3.977584 0.169626 19 6 0 -3.598058 5.832961 0.171843 20 6 0 -5.137087 4.588243 1.257673 21 8 0 -4.543350 5.837204 1.196846 22 8 0 -3.163363 6.912533 -0.166985 23 8 0 -5.838418 4.365442 2.222775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545567 0.000000 3 C 2.472244 1.531485 0.000000 4 C 1.539881 2.521148 2.573280 0.000000 5 H 2.189899 3.486094 3.683558 1.110877 0.000000 6 H 3.450926 2.195203 1.110825 3.683454 4.793468 7 C 2.684367 2.486696 1.504741 2.379644 3.336841 8 C 2.417505 2.958909 2.387589 1.501370 2.188010 9 C 2.991161 2.465064 1.545274 2.470107 3.451676 10 C 2.450638 2.735156 2.500527 1.529767 2.206392 11 H 2.546462 2.807152 3.061958 2.161257 2.626594 12 H 3.430608 3.836231 3.407442 2.192258 2.477692 13 H 3.658907 2.863802 2.210328 3.381530 4.306162 14 H 3.837416 3.415721 2.159639 3.004536 3.889557 15 H 3.609540 3.283873 2.269474 3.416480 4.292672 16 H 3.312345 4.025622 3.427999 2.262828 2.498676 17 H 2.234524 1.113332 2.169750 3.131746 4.018903 18 H 1.111821 2.205835 3.390987 2.210894 2.470907 19 C 1.514598 2.369801 3.177056 2.541116 2.965562 20 C 2.380387 1.507448 2.551249 3.659177 4.507197 21 O 2.389679 2.378991 3.289467 3.640585 4.262361 22 O 2.503904 3.539600 4.119149 3.069002 3.161623 23 O 3.551404 2.494222 3.386287 4.841818 5.705067 6 7 8 9 10 6 H 0.000000 7 C 2.185434 0.000000 8 C 3.340319 1.347061 0.000000 9 C 2.209751 2.413817 2.683130 0.000000 10 C 3.473978 2.935366 2.475171 1.523124 0.000000 11 H 3.953879 3.794367 3.409063 2.183821 1.115993 12 H 4.316056 3.605216 2.934182 2.183980 1.111778 13 H 2.494952 3.401053 3.777978 1.109667 2.179597 14 H 2.605239 2.513790 2.772662 1.115452 2.166914 15 H 2.499475 1.092375 2.171014 3.316689 4.005037 16 H 4.301248 2.176904 1.091995 3.613563 3.279111 17 H 2.606424 3.430154 3.846210 2.600877 2.872267 18 H 4.315211 3.782539 3.405555 3.668747 2.864151 19 C 3.974653 2.870616 2.723549 4.136650 3.796605 20 C 2.785649 3.133636 3.801908 3.852089 4.195548 21 O 3.733795 3.258901 3.639864 4.577705 4.627048 22 O 4.929034 3.418666 2.997889 5.005564 4.528732 23 O 3.251295 4.110116 4.941405 4.696173 5.226011 11 12 13 14 15 11 H 0.000000 12 H 1.794784 0.000000 13 H 2.367030 2.747431 0.000000 14 H 3.048113 2.349717 1.803384 0.000000 15 H 4.875250 4.604689 4.220774 3.211849 0.000000 16 H 4.247934 3.443701 4.721090 3.468192 2.631719 17 H 2.566999 3.951635 2.561286 3.680435 4.253792 18 H 2.527717 3.774681 4.129545 4.613489 4.719837 19 C 4.047570 4.690145 4.905388 4.810486 3.432676 20 C 4.257496 5.282767 4.221495 4.681029 3.542969 21 O 4.802061 5.634296 5.180945 5.295241 3.553983 22 O 4.891614 5.251228 5.887417 5.518592 3.801599 23 O 5.197273 6.323371 4.862954 5.513188 4.337671 16 17 18 19 20 16 H 0.000000 17 H 4.926546 0.000000 18 H 4.213753 2.435439 0.000000 19 C 3.356649 3.303826 2.158471 0.000000 20 C 4.746998 2.166348 2.921810 2.257644 0.000000 21 O 4.366196 3.251473 2.951067 1.394355 1.384242 22 O 3.238334 4.493866 3.028835 1.212122 3.365644 23 O 5.882643 2.782766 3.942562 3.373299 1.213642 21 22 23 21 O 0.000000 22 O 2.218272 0.000000 23 O 2.212648 4.399380 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 0.024356 0.493735 -0.973933 2 6 0 0.239915 -0.957001 -0.486413 3 6 0 -0.714443 -1.178060 0.690778 4 6 0 -1.373062 0.979704 -0.546980 5 1 0 -1.624857 1.931861 -1.060831 6 1 0 -0.445744 -2.091052 1.263648 7 6 0 -0.756741 0.052287 1.556054 8 6 0 -1.303721 1.121540 0.946066 9 6 0 -2.134557 -1.281975 0.090488 10 6 0 -2.339286 -0.150053 -0.907883 11 1 0 -2.112811 -0.492625 -1.945570 12 1 0 -3.393154 0.203952 -0.898311 13 1 0 -2.304823 -2.267174 -0.390919 14 1 0 -2.860779 -1.172577 0.930052 15 1 0 -0.383652 0.031230 2.582526 16 1 0 -1.645141 2.036007 1.435591 17 1 0 0.037806 -1.720961 -1.270648 18 1 0 0.175048 0.574584 -2.072524 19 6 0 1.139293 1.223103 -0.253553 20 6 0 1.698889 -0.959188 -0.107218 21 8 0 2.149141 0.332034 0.107597 22 8 0 1.283844 2.374549 0.096471 23 8 0 2.526297 -1.843808 -0.031249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3562639 0.8997456 0.6839470 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 433.2091667782 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= 0.101D+01 DiagD=T ESCF= 11.803720 Diff= 0.747D+01 RMSDP= 0.188D+00. It= 2 PL= 0.525D-01 DiagD=T ESCF= -2.574395 Diff=-0.144D+02 RMSDP= 0.594D-02. It= 3 PL= 0.154D-01 DiagD=F ESCF= -3.681881 Diff=-0.111D+01 RMSDP= 0.315D-02. It= 4 PL= 0.512D-02 DiagD=F ESCF= -3.900177 Diff=-0.218D+00 RMSDP= 0.527D-03. It= 5 PL= 0.187D-02 DiagD=F ESCF= -3.846188 Diff= 0.540D-01 RMSDP= 0.270D-03. It= 6 PL= 0.108D-02 DiagD=F ESCF= -3.847937 Diff=-0.175D-02 RMSDP= 0.314D-03. It= 7 PL= 0.254D-03 DiagD=F ESCF= -3.849463 Diff=-0.153D-02 RMSDP= 0.158D-04. It= 8 PL= 0.146D-03 DiagD=F ESCF= -3.848657 Diff= 0.806D-03 RMSDP= 0.898D-05. It= 9 PL= 0.963D-04 DiagD=F ESCF= -3.848659 Diff=-0.185D-05 RMSDP= 0.135D-04. It= 10 PL= 0.177D-04 DiagD=F ESCF= -3.848661 Diff=-0.254D-05 RMSDP= 0.110D-05. It= 11 PL= 0.114D-04 DiagD=F ESCF= -3.848660 Diff= 0.145D-05 RMSDP= 0.685D-06. It= 12 PL= 0.774D-05 DiagD=F ESCF= -3.848660 Diff=-0.103D-07 RMSDP= 0.117D-05. It= 13 PL= 0.121D-05 DiagD=F ESCF= -3.848660 Diff=-0.182D-07 RMSDP= 0.867D-07. Energy= -0.141438412812 NIter= 14. Dipole moment= -1.944883 -0.420245 -0.629659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004165584 0.000289909 -0.001256368 2 6 -0.000734002 -0.002239854 -0.001626589 3 6 -0.001148125 -0.001670237 -0.000965474 4 6 0.001181817 -0.000490425 0.000956520 5 1 0.003072856 0.001066812 -0.002310532 6 1 -0.003553158 -0.000852711 0.001143621 7 6 -0.003255195 0.000461970 -0.005610637 8 6 -0.001650393 0.004488867 0.000390708 9 6 -0.000923578 -0.001078163 0.002189952 10 6 -0.001960140 0.001299030 -0.000540658 11 1 0.001214774 -0.003535011 0.001180827 12 1 0.000227297 0.000892667 -0.004187861 13 1 -0.001272665 -0.003518275 0.003316712 14 1 -0.002408978 -0.002210622 -0.003801481 15 1 -0.003203854 -0.003215706 -0.003874030 16 1 0.002021414 0.003480873 0.003079498 17 1 0.001830561 -0.002837214 0.002662815 18 1 0.004607253 -0.001888948 0.000154576 19 6 0.005121746 -0.006228215 -0.004281563 20 6 -0.001856099 -0.009906800 -0.004873503 21 8 0.001154912 0.013189998 0.006245365 22 8 0.009367642 0.015941750 0.001024259 23 8 -0.011999670 -0.001439695 0.010983844 ------------------------------------------------------------------- Cartesian Forces: Max 0.015941750 RMS 0.004446948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017904409 RMS 0.004688729 Search for a local minimum. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8466822E-02 0.3395025E-01 0.2493891 Update second derivatives using D2CorL and points 1 2 Trust test= 9.60D-01 RLast= 7.97D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.96802561D-03. Quartic linear search produced a step of 0.08639. Iteration 1 RMS(Cart)= 0.13063885 RMS(Int)= 0.00700527 Iteration 2 RMS(Cart)= 0.00927924 RMS(Int)= 0.00112781 Iteration 3 RMS(Cart)= 0.00004230 RMS(Int)= 0.00112747 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92070 0.01031 0.00507 -0.00323 0.00134 2.92204 R2 2.90995 0.00516 -0.00313 -0.00188 -0.00509 2.90487 R3 2.10104 0.00449 0.00683 0.00665 0.01347 2.11451 R4 2.86218 0.00785 -0.00176 -0.00194 -0.00381 2.85837 R5 2.89409 0.00633 0.00534 0.00456 0.01025 2.90433 R6 2.10389 0.00372 0.00707 0.00540 0.01247 2.11636 R7 2.84866 0.00775 -0.00404 0.00661 0.00213 2.85079 R8 2.09916 0.00383 0.00667 0.00602 0.01268 2.11184 R9 2.84355 0.00331 -0.00620 -0.00072 -0.00689 2.83666 R10 2.92014 0.00036 -0.00289 -0.01076 -0.01365 2.90649 R11 2.09925 0.00377 0.00667 0.00560 0.01227 2.11153 R12 2.83718 0.00701 -0.00637 0.00393 -0.00281 2.83437 R13 2.89084 0.00708 0.00413 0.00340 0.00754 2.89838 R14 2.54558 0.00418 -0.00216 -0.00789 -0.01043 2.53515 R15 2.06429 0.00058 0.00365 0.00044 0.00409 2.06838 R16 2.06357 0.00074 0.00359 0.00121 0.00480 2.06837 R17 2.87829 0.00417 -0.00617 0.00763 0.00148 2.87977 R18 2.09697 0.00450 0.00648 0.00698 0.01346 2.11043 R19 2.10790 0.00405 0.00742 0.00202 0.00944 2.11734 R20 2.10892 0.00350 0.00751 0.00191 0.00942 2.11834 R21 2.10096 0.00381 0.00682 0.00432 0.01114 2.11209 R22 2.63495 0.01092 -0.00987 0.02034 0.01134 2.64629 R23 2.29058 0.01727 -0.00756 0.02187 0.01432 2.30490 R24 2.61584 0.01790 -0.01219 0.05618 0.04465 2.66048 R25 2.29345 0.01593 -0.00731 0.01826 0.01095 2.30441 A1 1.91276 -0.00355 -0.00194 -0.00588 -0.00967 1.90309 A2 1.94017 0.00203 0.00145 0.00742 0.00926 1.94943 A3 1.77146 0.00714 -0.00182 0.03026 0.02614 1.79760 A4 1.95413 -0.00135 -0.00022 -0.01834 -0.01794 1.93619 A5 1.96511 0.00291 0.00356 -0.00037 0.00608 1.97119 A6 1.91259 -0.00639 -0.00113 -0.00835 -0.00992 1.90266 A7 1.86611 0.00279 0.00191 0.03193 0.03255 1.89866 A8 1.97858 -0.00288 -0.00318 -0.02571 -0.02838 1.95020 A9 1.78820 -0.00136 0.00191 0.02324 0.02219 1.81038 A10 1.90633 -0.00060 0.00488 0.00207 0.00783 1.91416 A11 1.99276 0.00367 -0.00282 -0.02275 -0.02488 1.96788 A12 1.93039 -0.00155 -0.00302 -0.00807 -0.00932 1.92107 A13 1.94369 0.00038 -0.00194 -0.01140 -0.01212 1.93157 A14 1.91931 0.00196 0.00100 -0.00233 -0.00393 1.91538 A15 1.85854 -0.00103 -0.00196 0.00568 0.00229 1.86084 A16 1.96305 -0.00046 0.00155 0.00127 0.00394 1.96699 A17 1.94697 -0.00165 0.00178 -0.00122 0.00215 1.94912 A18 1.82609 0.00079 -0.00044 0.00948 0.00869 1.83479 A19 1.92617 -0.00091 0.00020 0.00540 0.00670 1.93287 A20 1.83758 0.00297 -0.00073 0.00231 0.00000 1.83757 A21 1.84908 -0.00109 -0.00082 0.01372 0.01133 1.86040 A22 1.97088 0.00121 0.00243 -0.00451 -0.00068 1.97019 A23 1.96136 0.00068 -0.00105 -0.01474 -0.01483 1.94653 A24 1.91087 -0.00288 -0.00019 0.00018 -0.00078 1.91009 A25 1.98236 -0.00003 0.00367 0.01403 0.01433 1.99669 A26 2.11178 -0.00175 -0.00510 -0.02113 -0.02516 2.08662 A27 2.18890 0.00177 0.00143 0.00624 0.00870 2.19761 A28 1.97587 0.00130 0.00359 0.01350 0.01348 1.98935 A29 2.10653 -0.00148 -0.00578 -0.01533 -0.01949 2.08704 A30 2.20022 0.00016 0.00216 0.00090 0.00460 2.20482 A31 1.90518 -0.00079 -0.00030 0.00036 -0.00239 1.90279 A32 1.94899 -0.00134 -0.00327 -0.01820 -0.02060 1.92840 A33 1.87480 0.00315 0.00350 0.01247 0.01639 1.89119 A34 1.93351 0.00095 0.00434 -0.00300 0.00149 1.93500 A35 1.91024 0.00175 -0.00242 0.01144 0.00945 1.91968 A36 1.88989 -0.00361 -0.00200 -0.00202 -0.00360 1.88629 A37 1.88525 0.00277 0.00491 0.02733 0.03020 1.91545 A38 1.89430 0.00012 0.00339 0.00368 0.00771 1.90201 A39 1.94071 -0.00265 -0.00620 -0.01740 -0.02307 1.91764 A40 1.93273 -0.00046 -0.00334 -0.01413 -0.01754 1.91519 A41 1.93735 -0.00170 0.00355 -0.01073 -0.00665 1.93070 A42 1.87351 0.00190 -0.00243 0.01076 0.00886 1.88237 A43 1.92685 -0.00423 -0.00195 0.00586 0.00223 1.92908 A44 2.32209 0.00518 0.01343 -0.00728 0.00636 2.32846 A45 2.03298 -0.00088 -0.01157 0.00403 -0.00733 2.02565 A46 1.93103 -0.00039 -0.00271 0.00120 -0.00401 1.92702 A47 2.31398 0.00074 0.01329 -0.00056 0.01325 2.32723 A48 2.03582 -0.00037 -0.01077 0.00320 -0.00705 2.02878 A49 1.89689 0.00175 0.00907 -0.00135 0.00666 1.90354 D1 -0.39857 0.00355 0.00400 0.09437 0.09888 -0.29969 D2 1.70315 0.00296 0.00951 0.10306 0.11299 1.81614 D3 -2.56800 0.00638 0.00464 0.11684 0.12221 -2.44579 D4 -2.94016 -0.00128 0.00168 -0.04895 -0.04750 -2.98766 D5 1.21113 -0.00404 -0.00091 -0.04793 -0.05041 1.16072 D6 -0.77889 -0.00218 0.00198 -0.05648 -0.05476 -0.83366 D7 0.38269 -0.00489 -0.00715 -0.07938 -0.08635 0.29634 D8 -2.70145 -0.00657 -0.00406 -0.13883 -0.14318 -2.84463 D9 2.42618 -0.00367 -0.00883 -0.06913 -0.07967 2.34651 D10 -2.88527 -0.00179 -0.00040 -0.04430 -0.04466 -2.92993 D11 -0.69713 -0.00065 0.00095 -0.05261 -0.05107 -0.74820 D12 1.25062 0.00034 -0.00042 -0.03395 -0.03512 1.21550 D13 0.35351 -0.00544 -0.00773 -0.11925 -0.12745 0.22606 D14 -2.71001 -0.00501 -0.00259 -0.18315 -0.18535 -2.89536 D15 -1.65722 -0.00961 -0.00992 -0.16073 -0.16765 -1.82487 D16 1.15717 -0.00483 -0.01374 -0.08363 -0.09805 1.05912 D17 -2.00149 -0.00524 -0.01398 -0.13541 -0.14895 -2.15044 D18 -2.94898 -0.00319 -0.01440 -0.09933 -0.11392 -3.06289 D19 -0.81615 -0.00242 -0.00323 -0.06271 -0.06477 -0.88092 D20 1.32772 -0.00266 -0.00010 -0.07847 -0.07801 1.24971 D21 -2.94013 -0.00125 -0.00063 -0.05168 -0.05265 -2.99277 D22 -0.83151 -0.00353 -0.01410 -0.09782 -0.11093 -0.94244 D23 2.27612 -0.00391 -0.01556 -0.12569 -0.14023 2.13589 D24 -2.93424 -0.00504 -0.01523 -0.10338 -0.11874 -3.05298 D25 1.28278 0.00102 -0.00054 -0.05266 -0.05410 1.22868 D26 -0.81365 -0.00009 -0.00100 -0.05357 -0.05529 -0.86894 D27 -2.89565 -0.00041 -0.00145 -0.04565 -0.04721 -2.94286 D28 -0.29703 0.00412 0.01536 0.13162 0.14749 -0.14954 D29 2.88069 0.00456 0.01700 0.16162 0.17966 3.06035 D30 2.86251 0.00459 0.01568 0.18639 0.20256 3.06507 D31 -0.41160 0.00303 0.00520 0.10861 0.11411 -0.29749 D32 1.66051 0.00459 0.01044 0.12159 0.13158 1.79209 D33 -2.56469 0.00462 0.00663 0.13330 0.14057 -2.42413 D34 -0.17636 0.00285 0.00123 0.01081 0.01119 -0.16517 D35 2.91833 0.00447 -0.00095 0.05891 0.05759 2.97592 D36 -0.12162 0.00152 0.00368 0.07128 0.07601 -0.04561 D37 2.95568 0.00122 -0.00026 0.12374 0.12395 3.07962 Item Value Threshold Converged? Maximum Force 0.017904 0.000450 NO RMS Force 0.004689 0.000300 NO Maximum Displacement 0.550654 0.001800 NO RMS Displacement 0.131864 0.001200 NO Predicted change in Energy=-1.083236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360167 4.409937 -0.335797 2 6 0 -4.691409 3.756384 0.101970 3 6 0 -5.640961 3.710724 -1.105649 4 6 0 -3.273628 4.392116 -1.870444 5 1 0 -2.258913 4.710365 -2.213359 6 1 0 -6.678484 3.450494 -0.782057 7 6 0 -5.575919 5.011882 -1.851333 8 6 0 -4.362402 5.311392 -2.338575 9 6 0 -5.068859 2.663202 -2.075697 10 6 0 -3.592246 2.957799 -2.310481 11 1 0 -2.964748 2.245638 -1.714105 12 1 0 -3.330859 2.824321 -3.388928 13 1 0 -5.208901 1.633639 -1.666297 14 1 0 -5.631654 2.732605 -3.042057 15 1 0 -6.491895 5.589731 -2.009745 16 1 0 -4.110767 6.169630 -2.969539 17 1 0 -4.534528 2.720482 0.497626 18 1 0 -2.477271 3.895746 0.120440 19 6 0 -3.464406 5.807759 0.232652 20 6 0 -5.189489 4.660728 1.201915 21 8 0 -4.461159 5.865497 1.214565 22 8 0 -2.871970 6.850095 0.008551 23 8 0 -6.052385 4.543370 2.055535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546279 0.000000 3 C 2.506710 1.536906 0.000000 4 C 1.537189 2.510911 2.579433 0.000000 5 H 2.197330 3.491113 3.696560 1.117372 0.000000 6 H 3.482946 2.196256 1.117535 3.696524 4.813368 7 C 2.751136 2.484759 1.501095 2.384328 3.350299 8 C 2.414171 2.912484 2.391017 1.499882 2.191251 9 C 2.999661 2.465715 1.538050 2.500825 3.479313 10 C 2.462101 2.768721 2.493140 1.533759 2.204246 11 H 2.596204 2.926062 3.111079 2.174216 2.611960 12 H 3.440443 3.860856 3.366845 2.183358 2.467426 13 H 3.591083 2.810803 2.194376 3.375819 4.297435 14 H 3.911131 3.437600 2.169442 3.112385 3.996706 15 H 3.741890 3.325997 2.252142 3.436703 4.328149 16 H 3.255230 3.949060 3.444097 2.251305 2.476010 17 H 2.219904 1.119932 2.185238 3.161010 4.060480 18 H 1.118950 2.218596 3.398009 2.200951 2.481513 19 C 1.512582 2.393899 3.305450 2.542332 2.939465 20 C 2.402888 1.508575 2.535979 3.630711 4.500537 21 O 2.394673 2.395671 3.379109 3.619166 4.234960 22 O 2.512227 3.590283 4.331790 3.119873 3.145022 23 O 3.603375 2.507592 3.294792 4.812243 5.713298 6 7 8 9 10 6 H 0.000000 7 C 2.190190 0.000000 8 C 3.354092 1.341542 0.000000 9 C 2.210029 2.413244 2.753380 0.000000 10 C 3.479036 2.892236 2.476557 1.523907 0.000000 11 H 4.014004 3.806462 3.426697 2.175406 1.120978 12 H 4.288877 3.491406 2.890129 2.184302 1.117671 13 H 2.498503 3.403155 3.833326 1.116790 2.186766 14 H 2.592068 2.572165 2.959059 1.120450 2.178325 15 H 2.473534 1.094539 2.172635 3.254836 3.927527 16 H 4.332661 2.176565 1.094535 3.743252 3.319501 17 H 2.601357 3.442763 3.845320 2.628836 2.971477 18 H 4.320063 3.838655 3.406543 3.613656 2.834130 19 C 4.112983 3.071628 2.768390 4.217935 3.821798 20 C 2.760058 3.097573 3.693576 3.840235 4.217591 21 O 3.838655 3.372103 3.597443 4.631395 4.651416 22 O 5.164484 3.761587 3.177734 5.167251 4.587665 23 O 3.104562 3.963602 4.770127 4.644291 5.256273 11 12 13 14 15 11 H 0.000000 12 H 1.809404 0.000000 13 H 2.326597 2.812867 0.000000 14 H 3.018772 2.328602 1.810846 0.000000 15 H 4.869407 4.420609 4.173092 3.157349 0.000000 16 H 4.276352 3.460526 4.845571 3.759189 2.631968 17 H 2.753441 4.070000 2.513676 3.705831 4.283782 18 H 2.515163 3.767257 3.971317 4.615671 4.850204 19 C 4.090015 4.694100 4.906378 4.987710 3.773800 20 C 4.391503 5.282303 4.170166 4.682357 3.588045 21 O 4.890780 5.631916 5.173694 5.413308 3.820486 22 O 4.917028 5.287749 5.956322 5.820291 4.331962 23 O 5.387324 6.324872 4.798962 5.425986 4.220727 16 17 18 19 20 16 H 0.000000 17 H 4.908914 0.000000 18 H 4.169752 2.399129 0.000000 19 C 3.286755 3.278208 2.154721 0.000000 20 C 4.565244 2.165538 3.018428 2.287150 0.000000 21 O 4.209751 3.226532 3.002139 1.400358 1.407868 22 O 3.296463 4.478504 2.982698 1.219699 3.404164 23 O 5.627253 2.837938 4.116485 3.408697 1.219439 21 22 23 21 O 0.000000 22 O 2.224730 0.000000 23 O 2.233216 4.430143 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 0.050213 0.613990 -0.915039 2 6 0 0.168381 -0.894701 -0.597443 3 6 0 -0.836552 -1.247395 0.510617 4 6 0 -1.280447 1.141643 -0.354792 5 1 0 -1.470300 2.186102 -0.703474 6 1 0 -0.632346 -2.267713 0.918214 7 6 0 -0.815669 -0.185121 1.571006 8 6 0 -1.150303 1.038987 1.135902 9 6 0 -2.236405 -1.157319 -0.120173 10 6 0 -2.372037 0.179338 -0.839371 11 1 0 -2.259973 0.027647 -1.944369 12 1 0 -3.380387 0.624875 -0.655210 13 1 0 -2.402822 -2.007166 -0.825358 14 1 0 -2.997773 -1.230733 0.698567 15 1 0 -0.604041 -0.462084 2.608561 16 1 0 -1.267840 1.936288 1.751567 17 1 0 -0.030081 -1.525619 -1.501213 18 1 0 0.128493 0.812830 -2.013394 19 6 0 1.257570 1.203425 -0.220229 20 6 0 1.602329 -1.056728 -0.157735 21 8 0 2.186574 0.201000 0.084893 22 8 0 1.563554 2.336547 0.111546 23 8 0 2.324195 -2.026439 0.002268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3210755 0.8968545 0.6718700 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 430.5333034640 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= 11.963613 Diff= 0.763D+01 RMSDP= 0.188D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= -2.843318 Diff=-0.148D+02 RMSDP= 0.608D-02. It= 3 PL= 0.171D-01 DiagD=F ESCF= -4.002155 Diff=-0.116D+01 RMSDP= 0.320D-02. It= 4 PL= 0.507D-02 DiagD=F ESCF= -4.226493 Diff=-0.224D+00 RMSDP= 0.444D-03. It= 5 PL= 0.251D-02 DiagD=F ESCF= -4.165299 Diff= 0.612D-01 RMSDP= 0.213D-03. It= 6 PL= 0.131D-02 DiagD=F ESCF= -4.166371 Diff=-0.107D-02 RMSDP= 0.224D-03. It= 7 PL= 0.158D-03 DiagD=F ESCF= -4.167145 Diff=-0.774D-03 RMSDP= 0.164D-04. It= 8 PL= 0.972D-04 DiagD=F ESCF= -4.166765 Diff= 0.380D-03 RMSDP= 0.103D-04. It= 9 PL= 0.634D-04 DiagD=F ESCF= -4.166767 Diff=-0.231D-05 RMSDP= 0.171D-04. It= 10 PL= 0.138D-04 DiagD=F ESCF= -4.166771 Diff=-0.396D-05 RMSDP= 0.116D-05. It= 11 PL= 0.857D-05 DiagD=F ESCF= -4.166769 Diff= 0.230D-05 RMSDP= 0.776D-06. It= 12 PL= 0.556D-05 DiagD=F ESCF= -4.166769 Diff=-0.128D-07 RMSDP= 0.133D-05. It= 13 PL= 0.692D-06 DiagD=F ESCF= -4.166769 Diff=-0.234D-07 RMSDP= 0.913D-07. Energy= -0.153128945845 NIter= 14. Dipole moment= -2.027440 -0.294958 -0.688931 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003015166 -0.000869169 -0.000853016 2 6 -0.001150921 -0.001809001 0.002128603 3 6 -0.001033584 -0.002527077 0.001498962 4 6 0.002124365 -0.000425699 0.001356429 5 1 -0.000389416 0.000263220 -0.000355067 6 1 0.000101526 0.000100393 -0.000027400 7 6 -0.008410175 0.000373952 -0.004445644 8 6 0.002754011 0.005838034 -0.002472533 9 6 -0.000644813 -0.002508294 0.000534968 10 6 0.000552091 -0.000499857 -0.001431957 11 1 0.000709478 0.000046115 -0.001041309 12 1 -0.000268082 0.000389337 -0.000418776 13 1 0.000218126 -0.000393577 0.000646763 14 1 -0.000325966 -0.001516776 0.000142523 15 1 0.000217018 -0.000266599 -0.000221380 16 1 -0.000443127 0.000006779 0.000456368 17 1 -0.000341193 0.000178186 0.000608204 18 1 0.000394437 -0.000680569 -0.000277597 19 6 0.002265090 0.001540516 0.003007854 20 6 0.002564229 0.007546225 0.000061640 21 8 -0.004205605 -0.005956851 -0.000177875 22 8 0.001107386 -0.000402773 0.002819278 23 8 0.001189959 0.001573486 -0.001539037 ------------------------------------------------------------------- Cartesian Forces: Max 0.008410175 RMS 0.002219864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006722341 RMS 0.002114513 Search for a local minimum. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1961622E-02 0.1261572E-01 0.1554903 Update second derivatives using D2CorL and points 2 3 Trust test= 1.08D+00 RLast= 6.78D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 7.52613030D-04. Quartic linear search produced a step of 0.60836. Iteration 1 RMS(Cart)= 0.16029336 RMS(Int)= 0.00971818 Iteration 2 RMS(Cart)= 0.01358236 RMS(Int)= 0.00231477 Iteration 3 RMS(Cart)= 0.00007111 RMS(Int)= 0.00231437 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00231437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92204 0.00306 0.00082 0.00115 0.00005 2.92209 R2 2.90487 0.00345 -0.00310 -0.00003 -0.00322 2.90164 R3 2.11451 0.00051 0.00820 -0.00106 0.00713 2.12164 R4 2.85837 0.00211 -0.00232 -0.00138 -0.00421 2.85416 R5 2.90433 0.00278 0.00623 -0.00545 0.00100 2.90534 R6 2.11636 0.00000 0.00759 -0.00279 0.00480 2.12116 R7 2.85079 0.00252 0.00130 0.00577 0.00656 2.85735 R8 2.11184 -0.00013 0.00771 -0.00243 0.00528 2.11712 R9 2.83666 0.00422 -0.00419 0.01000 0.00593 2.84259 R10 2.90649 0.00230 -0.00831 0.00400 -0.00425 2.90224 R11 2.11153 -0.00017 0.00747 -0.00235 0.00512 2.11664 R12 2.83437 0.00566 -0.00171 0.01069 0.00880 2.84317 R13 2.89838 0.00222 0.00459 -0.00268 0.00182 2.90020 R14 2.53515 0.00589 -0.00634 0.00888 0.00246 2.53760 R15 2.06838 -0.00029 0.00249 -0.00368 -0.00119 2.06719 R16 2.06837 -0.00036 0.00292 -0.00344 -0.00052 2.06785 R17 2.87977 0.00242 0.00090 0.00620 0.00701 2.88678 R18 2.11043 0.00057 0.00819 -0.00147 0.00672 2.11715 R19 2.11734 -0.00005 0.00574 -0.00423 0.00151 2.11886 R20 2.11834 -0.00019 0.00573 -0.00408 0.00165 2.11999 R21 2.11209 0.00029 0.00677 -0.00171 0.00507 2.11716 R22 2.64629 -0.00119 0.00690 0.00102 0.00962 2.65591 R23 2.30490 -0.00032 0.00871 -0.00780 0.00091 2.30580 R24 2.66048 -0.00672 0.02716 -0.07424 -0.04540 2.61509 R25 2.30441 -0.00207 0.00666 -0.00221 0.00446 2.30886 A1 1.90309 -0.00139 -0.00588 0.01291 0.00210 1.90519 A2 1.94943 0.00009 0.00563 -0.00960 -0.00261 1.94682 A3 1.79760 0.00121 0.01591 0.00522 0.01498 1.81259 A4 1.93619 0.00016 -0.01091 -0.00664 -0.01565 1.92054 A5 1.97119 0.00384 0.00370 -0.00409 0.00498 1.97617 A6 1.90266 -0.00381 -0.00604 0.00275 -0.00185 1.90081 A7 1.89866 0.00156 0.01980 0.00111 0.01633 1.91499 A8 1.95020 -0.00055 -0.01727 0.00397 -0.01199 1.93821 A9 1.81038 -0.00345 0.01350 -0.00265 0.00432 1.81470 A10 1.91416 -0.00135 0.00476 -0.00625 0.00050 1.91466 A11 1.96788 0.00338 -0.01514 0.00754 -0.00305 1.96484 A12 1.92107 0.00038 -0.00567 -0.00315 -0.00617 1.91489 A13 1.93157 0.00000 -0.00737 -0.00313 -0.00781 1.92375 A14 1.91538 0.00271 -0.00239 0.00403 -0.00228 1.91310 A15 1.86084 -0.00169 0.00140 0.00003 -0.00187 1.85897 A16 1.96699 -0.00131 0.00240 -0.01476 -0.01112 1.95587 A17 1.94912 0.00030 0.00131 -0.00461 -0.00020 1.94892 A18 1.83479 0.00002 0.00529 0.02030 0.02491 1.85969 A19 1.93287 -0.00047 0.00407 -0.00458 0.00232 1.93519 A20 1.83757 0.00388 0.00000 0.03275 0.02942 1.86699 A21 1.86040 -0.00119 0.00689 -0.00473 -0.00144 1.85896 A22 1.97019 -0.00035 -0.00042 -0.01860 -0.01752 1.95268 A23 1.94653 -0.00106 -0.00902 0.00391 -0.00254 1.94399 A24 1.91009 -0.00061 -0.00047 -0.00666 -0.00808 1.90200 A25 1.99669 -0.00126 0.00872 -0.00857 -0.00375 1.99294 A26 2.08662 0.00072 -0.01530 0.01605 0.00208 2.08870 A27 2.19761 0.00066 0.00530 -0.00336 0.00330 2.20091 A28 1.98935 -0.00081 0.00820 -0.00003 0.00399 1.99334 A29 2.08704 0.00091 -0.01186 0.01102 0.00077 2.08781 A30 2.20482 -0.00005 0.00280 -0.00747 -0.00311 2.20171 A31 1.90279 0.00031 -0.00145 0.01163 0.00457 1.90736 A32 1.92840 0.00014 -0.01253 -0.00262 -0.01340 1.91499 A33 1.89119 0.00113 0.00997 -0.00327 0.00781 1.89900 A34 1.93500 -0.00009 0.00091 -0.00719 -0.00600 1.92900 A35 1.91968 0.00083 0.00575 0.00217 0.00905 1.92873 A36 1.88629 -0.00230 -0.00219 -0.00080 -0.00187 1.88443 A37 1.91545 0.00018 0.01837 -0.00219 0.01101 1.92646 A38 1.90201 -0.00080 0.00469 -0.00265 0.00370 1.90571 A39 1.91764 -0.00070 -0.01403 0.00092 -0.01188 1.90576 A40 1.91519 0.00137 -0.01067 0.01284 0.00210 1.91729 A41 1.93070 -0.00060 -0.00405 -0.00441 -0.00721 1.92349 A42 1.88237 0.00054 0.00539 -0.00445 0.00215 1.88452 A43 1.92908 -0.00094 0.00136 0.00396 0.00100 1.93009 A44 2.32846 0.00179 0.00387 -0.00182 0.00369 2.33215 A45 2.02565 -0.00085 -0.00446 -0.00215 -0.00495 2.02070 A46 1.92702 0.00337 -0.00244 0.02087 0.01387 1.94089 A47 2.32723 -0.00034 0.00806 -0.01191 -0.00205 2.32518 A48 2.02878 -0.00305 -0.00429 -0.00918 -0.01167 2.01711 A49 1.90354 0.00140 0.00405 0.01047 0.01126 1.91480 D1 -0.29969 0.00303 0.06016 0.10379 0.16436 -0.13533 D2 1.81614 0.00205 0.06874 0.09925 0.16819 1.98433 D3 -2.44579 0.00373 0.07435 0.10963 0.18439 -2.26140 D4 -2.98766 -0.00107 -0.02889 -0.08001 -0.10864 -3.09629 D5 1.16072 -0.00280 -0.03067 -0.07529 -0.10725 1.05346 D6 -0.83366 -0.00180 -0.03332 -0.08768 -0.12077 -0.95442 D7 0.29634 -0.00379 -0.05253 -0.10048 -0.15210 0.14425 D8 -2.84463 -0.00344 -0.08711 -0.09101 -0.17889 -3.02352 D9 2.34651 -0.00287 -0.04847 -0.08400 -0.13801 2.20850 D10 -2.92993 -0.00151 -0.02717 -0.05964 -0.08759 -3.01753 D11 -0.74820 -0.00127 -0.03107 -0.07785 -0.10869 -0.85689 D12 1.21550 -0.00099 -0.02136 -0.06131 -0.08358 1.13192 D13 0.22606 -0.00349 -0.07753 -0.06880 -0.14776 0.07830 D14 -2.89536 -0.00173 -0.11276 -0.05435 -0.16673 -3.06208 D15 -1.82487 -0.00495 -0.10199 -0.07225 -0.16834 -1.99321 D16 1.05912 -0.00271 -0.05965 0.00199 -0.05980 0.99932 D17 -2.15044 -0.00071 -0.09061 0.06369 -0.02780 -2.17825 D18 -3.06289 -0.00163 -0.06930 -0.00959 -0.07928 3.14101 D19 -0.88092 -0.00187 -0.03940 -0.06985 -0.10602 -0.98694 D20 1.24971 -0.00169 -0.04746 -0.07284 -0.11902 1.13069 D21 -2.99277 -0.00096 -0.03203 -0.06334 -0.09516 -3.08793 D22 -0.94244 -0.00020 -0.06748 0.00136 -0.06417 -1.00661 D23 2.13589 0.00061 -0.08531 0.05746 -0.02666 2.10923 D24 -3.05298 -0.00197 -0.07224 -0.00387 -0.07606 -3.12904 D25 1.22868 0.00067 -0.03291 -0.04285 -0.07922 1.14945 D26 -0.86894 -0.00062 -0.03364 -0.05560 -0.09093 -0.95987 D27 -2.94286 -0.00128 -0.02872 -0.04919 -0.07879 -3.02165 D28 -0.14954 0.00200 0.08973 0.02892 0.11856 -0.03098 D29 3.06035 0.00110 0.10930 -0.03246 0.07799 3.13834 D30 3.06507 -0.00014 0.12323 -0.03822 0.08423 -3.13389 D31 -0.29749 0.00235 0.06942 0.09427 0.16361 -0.13388 D32 1.79209 0.00233 0.08005 0.09760 0.17642 1.96851 D33 -2.42413 0.00203 0.08551 0.09445 0.18113 -2.24300 D34 -0.16517 0.00186 0.00681 0.05928 0.06419 -0.10098 D35 2.97592 0.00158 0.03503 0.05162 0.08573 3.06165 D36 -0.04561 0.00094 0.04624 0.00790 0.05656 0.01095 D37 3.07962 -0.00047 0.07540 -0.00393 0.07195 -3.13162 Item Value Threshold Converged? Maximum Force 0.006722 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.630490 0.001800 NO RMS Displacement 0.161923 0.001200 NO Predicted change in Energy=-4.932140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360038 4.368590 -0.331319 2 6 0 -4.726805 3.792505 0.105859 3 6 0 -5.650214 3.663140 -1.116554 4 6 0 -3.309703 4.438405 -1.864390 5 1 0 -2.312245 4.808562 -2.214586 6 1 0 -6.681961 3.369747 -0.793196 7 6 0 -5.646104 4.952602 -1.891139 8 6 0 -4.428632 5.345135 -2.299677 9 6 0 -5.019077 2.602010 -2.029980 10 6 0 -3.590471 3.018649 -2.375105 11 1 0 -2.861902 2.306840 -1.904927 12 1 0 -3.435976 2.988996 -3.484357 13 1 0 -5.024418 1.607550 -1.514040 14 1 0 -5.637769 2.512142 -2.960758 15 1 0 -6.591625 5.460701 -2.102000 16 1 0 -4.200926 6.246676 -2.876550 17 1 0 -4.603839 2.789745 0.595032 18 1 0 -2.508293 3.746618 0.053637 19 6 0 -3.312052 5.726275 0.328649 20 6 0 -5.238648 4.793807 1.116648 21 8 0 -4.390277 5.882532 1.216510 22 8 0 -2.538329 6.667464 0.262662 23 8 0 -6.223719 4.824839 1.838770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546302 0.000000 3 C 2.521738 1.537437 0.000000 4 C 1.535484 2.511423 2.576487 0.000000 5 H 2.199577 3.499562 3.695904 1.120079 0.000000 6 H 3.499456 2.193094 1.120331 3.696161 4.815076 7 C 2.828463 2.485747 1.504231 2.392464 3.352608 8 C 2.443352 2.878572 2.391893 1.504538 2.185005 9 C 2.959504 2.462623 1.535799 2.514304 3.497126 10 C 2.460183 2.836422 2.498372 1.534721 2.205316 11 H 2.641059 3.119026 3.199339 2.178472 2.580043 12 H 3.442483 3.898912 3.311165 2.177389 2.487149 13 H 3.433997 2.736179 2.185193 3.328173 4.253602 14 H 3.943147 3.445769 2.173946 3.214405 4.109675 15 H 3.843328 3.336926 2.255789 3.445657 4.330248 16 H 3.272995 3.897983 3.445676 2.255790 2.464444 17 H 2.213125 1.122470 2.187978 3.231350 4.149817 18 H 1.122724 2.219601 3.353801 2.190811 2.512169 19 C 1.510355 2.406373 3.436880 2.543233 2.882682 20 C 2.409688 1.512046 2.536727 3.568434 4.434092 21 O 2.397747 2.390609 3.457793 3.570026 4.152595 22 O 2.512537 3.616546 4.540047 3.176172 3.105380 23 O 3.621895 2.511861 3.226824 4.728024 5.632902 6 7 8 9 10 6 H 0.000000 7 C 2.187215 0.000000 8 C 3.353973 1.342842 0.000000 9 C 2.210031 2.436744 2.818882 0.000000 10 C 3.490418 2.863569 2.474014 1.527617 0.000000 11 H 4.118078 3.840837 3.441178 2.180864 1.121852 12 H 4.233643 3.358386 2.817840 2.184303 1.120351 13 H 2.524362 3.423167 3.865454 1.120346 2.188341 14 H 2.554241 2.664583 3.150379 1.121251 2.188828 15 H 2.468444 1.093908 2.175079 3.263465 3.878805 16 H 4.332738 2.175822 1.094261 3.830096 3.323291 17 H 2.565575 3.456199 3.865237 2.664275 3.146590 18 H 4.275355 3.883608 3.432353 3.457691 2.756780 19 C 4.262400 3.312677 2.880993 4.270609 3.836541 20 C 2.785428 3.039411 3.554064 3.841023 4.249708 21 O 3.950294 3.478413 3.557224 4.657995 4.662748 22 O 5.399950 4.151852 3.447808 5.285663 4.623708 23 O 3.042125 3.776530 4.540902 4.621619 5.287066 11 12 13 14 15 11 H 0.000000 12 H 1.813697 0.000000 13 H 2.306139 2.883347 0.000000 14 H 2.976973 2.312885 1.813141 0.000000 15 H 4.888405 4.240089 4.201024 3.215790 0.000000 16 H 4.273095 3.401037 4.904698 4.002293 2.633083 17 H 3.085019 4.247943 2.454111 3.713451 4.284773 18 H 2.456414 3.735235 3.655696 4.517093 4.925286 19 C 4.109019 4.695431 4.826138 5.153621 4.090744 20 C 4.578629 5.260819 4.137469 4.689407 3.554573 21 O 4.986469 5.601910 5.112095 5.510475 4.004545 22 O 4.880387 5.327011 5.911010 6.104397 4.845318 23 O 5.626491 6.283113 4.799022 5.359793 4.008658 16 17 18 19 20 16 H 0.000000 17 H 4.915749 0.000000 18 H 4.207290 2.366438 0.000000 19 C 3.366633 3.219143 2.154229 0.000000 20 C 4.374166 2.165948 3.111501 2.280835 0.000000 21 O 4.113587 3.161831 3.075105 1.405447 1.383845 22 O 3.577142 4.406076 2.928470 1.220179 3.395822 23 O 5.324242 2.883141 4.260710 3.401596 1.221797 21 22 23 21 O 0.000000 22 O 2.226130 0.000000 23 O 2.206225 4.411517 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 0.082242 0.721430 -0.824894 2 6 0 0.113995 -0.819432 -0.699252 3 6 0 -0.984850 -1.283604 0.270696 4 6 0 -1.155456 1.261250 -0.093860 5 1 0 -1.232387 2.372980 -0.206614 6 1 0 -0.888131 -2.382097 0.468432 7 6 0 -0.916347 -0.473488 1.536291 8 6 0 -1.027305 0.851466 1.348114 9 6 0 -2.326572 -0.943239 -0.394595 10 6 0 -2.369281 0.551168 -0.708501 11 1 0 -2.364376 0.707411 -1.819408 12 1 0 -3.308010 1.005843 -0.299543 13 1 0 -2.447249 -1.545071 -1.331830 14 1 0 -3.157647 -1.221650 0.304694 15 1 0 -0.820161 -0.981814 2.500132 16 1 0 -1.006592 1.618239 2.128523 17 1 0 -0.032296 -1.308579 -1.698889 18 1 0 0.067105 1.047271 -1.899188 19 6 0 1.383716 1.162282 -0.198008 20 6 0 1.504881 -1.115297 -0.185264 21 8 0 2.198960 0.051937 0.080907 22 8 0 1.857279 2.251690 0.080859 23 8 0 2.113713 -2.152096 0.031900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3107130 0.8870793 0.6639922 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 429.0746628678 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= 12.119460 Diff= 0.778D+01 RMSDP= 0.188D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= -2.937948 Diff=-0.151D+02 RMSDP= 0.623D-02. It= 3 PL= 0.181D-01 DiagD=F ESCF= -4.144247 Diff=-0.121D+01 RMSDP= 0.330D-02. It= 4 PL= 0.506D-02 DiagD=F ESCF= -4.382494 Diff=-0.238D+00 RMSDP= 0.436D-03. It= 5 PL= 0.246D-02 DiagD=F ESCF= -4.316772 Diff= 0.657D-01 RMSDP= 0.206D-03. It= 6 PL= 0.127D-02 DiagD=F ESCF= -4.317790 Diff=-0.102D-02 RMSDP= 0.212D-03. It= 7 PL= 0.121D-03 DiagD=F ESCF= -4.318495 Diff=-0.705D-03 RMSDP= 0.150D-04. It= 8 PL= 0.107D-03 DiagD=F ESCF= -4.318147 Diff= 0.348D-03 RMSDP= 0.914D-05. It= 9 PL= 0.699D-04 DiagD=F ESCF= -4.318149 Diff=-0.186D-05 RMSDP= 0.148D-04. It= 10 PL= 0.132D-04 DiagD=F ESCF= -4.318152 Diff=-0.297D-05 RMSDP= 0.111D-05. It= 11 PL= 0.884D-05 DiagD=F ESCF= -4.318150 Diff= 0.170D-05 RMSDP= 0.729D-06. It= 12 PL= 0.572D-05 DiagD=F ESCF= -4.318150 Diff=-0.114D-07 RMSDP= 0.128D-05. It= 13 PL= 0.559D-06 DiagD=F ESCF= -4.318150 Diff=-0.213D-07 RMSDP= 0.828D-07. Energy= -0.158692192615 NIter= 14. Dipole moment= -2.076581 -0.048372 -0.706365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002381422 -0.000711020 -0.001263457 2 6 -0.002066158 -0.001156071 0.001539778 3 6 -0.002381242 -0.000797611 0.000474754 4 6 0.000342631 0.002917358 0.000009989 5 1 -0.000966944 -0.000824146 0.000837758 6 1 0.001352460 0.000025206 -0.000400742 7 6 -0.001255598 -0.001835212 -0.000091436 8 6 0.001616035 -0.000209851 -0.001147596 9 6 0.000892485 -0.000557923 0.000517639 10 6 -0.000882912 -0.000933679 -0.002258973 11 1 -0.000261016 0.000987520 -0.001313567 12 1 -0.000003923 -0.000034809 0.001063996 13 1 0.000056417 0.000833486 -0.000825956 14 1 0.001008052 -0.000444272 0.001086607 15 1 0.000254961 0.000265102 0.000746256 16 1 -0.000192677 -0.000707096 -0.000400756 17 1 -0.001121277 0.001262391 -0.000097085 18 1 -0.000927341 0.000648281 -0.000303068 19 6 0.001463238 0.002219691 0.003811414 20 6 -0.008850341 -0.006499088 0.000054575 21 8 0.011073608 0.010088456 -0.002200031 22 8 -0.002014972 -0.002438044 0.001150056 23 8 0.000483090 -0.002098675 -0.000990156 ------------------------------------------------------------------- Cartesian Forces: Max 0.011073608 RMS 0.002564874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012583887 RMS 0.001626075 Search for a local minimum. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1516342E-02 0.1210383E-01 0.1252779 Update second derivatives using D2CorL and points 3 4 Trust test= 1.13D+00 RLast= 7.26D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 3.60847860D-04. Quartic linear search produced a step of 0.34248. Iteration 1 RMS(Cart)= 0.11300060 RMS(Int)= 0.00500929 Iteration 2 RMS(Cart)= 0.00676162 RMS(Int)= 0.00153214 Iteration 3 RMS(Cart)= 0.00001821 RMS(Int)= 0.00153210 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00153210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92209 0.00285 0.00002 0.00254 0.00092 2.92301 R2 2.90164 0.00129 -0.00110 -0.00017 -0.00148 2.90017 R3 2.12164 -0.00117 0.00244 -0.00294 -0.00050 2.12114 R4 2.85416 0.00166 -0.00144 0.00105 -0.00099 2.85317 R5 2.90534 0.00025 0.00034 -0.00228 -0.00193 2.90340 R6 2.12116 -0.00129 0.00164 -0.00191 -0.00027 2.12089 R7 2.85735 0.00007 0.00225 -0.00587 -0.00369 2.85366 R8 2.11712 -0.00137 0.00181 -0.00358 -0.00177 2.11535 R9 2.84259 -0.00070 0.00203 -0.00631 -0.00402 2.83856 R10 2.90224 0.00105 -0.00146 0.00154 0.00001 2.90225 R11 2.11664 -0.00140 0.00175 -0.00318 -0.00143 2.11522 R12 2.84317 -0.00083 0.00301 -0.00755 -0.00435 2.83882 R13 2.90020 0.00021 0.00062 0.00120 0.00172 2.90192 R14 2.53760 0.00161 0.00084 0.00286 0.00425 2.54185 R15 2.06719 -0.00024 -0.00041 -0.00074 -0.00115 2.06603 R16 2.06785 -0.00041 -0.00018 -0.00131 -0.00149 2.06637 R17 2.88678 -0.00056 0.00240 -0.00531 -0.00317 2.88361 R18 2.11715 -0.00112 0.00230 -0.00252 -0.00022 2.11692 R19 2.11886 -0.00142 0.00052 -0.00324 -0.00272 2.11614 R20 2.11999 -0.00135 0.00057 -0.00392 -0.00335 2.11664 R21 2.11716 -0.00105 0.00173 -0.00231 -0.00057 2.11658 R22 2.65591 -0.00352 0.00329 -0.04767 -0.04344 2.61247 R23 2.30580 -0.00322 0.00031 -0.00066 -0.00035 2.30546 R24 2.61509 0.01258 -0.01555 0.07804 0.06375 2.67884 R25 2.30886 -0.00103 0.00153 -0.00882 -0.00729 2.30157 A1 1.90519 -0.00081 0.00072 0.00646 0.00362 1.90881 A2 1.94682 -0.00027 -0.00089 -0.00451 -0.00436 1.94246 A3 1.81259 0.00220 0.00513 0.00543 0.00641 1.81900 A4 1.92054 0.00028 -0.00536 -0.00412 -0.00814 1.91240 A5 1.97617 0.00121 0.00170 0.00060 0.00577 1.98194 A6 1.90081 -0.00253 -0.00063 -0.00350 -0.00266 1.89815 A7 1.91499 0.00017 0.00559 -0.00112 0.00092 1.91591 A8 1.93821 0.00060 -0.00411 0.00529 0.00210 1.94031 A9 1.81470 -0.00098 0.00148 0.00529 0.00312 1.81782 A10 1.91466 -0.00103 0.00017 -0.00560 -0.00411 1.91055 A11 1.96484 0.00182 -0.00104 0.01140 0.01393 1.97877 A12 1.91489 -0.00053 -0.00211 -0.01452 -0.01554 1.89936 A13 1.92375 -0.00028 -0.00268 0.00129 0.00033 1.92408 A14 1.91310 0.00062 -0.00078 -0.00846 -0.01145 1.90165 A15 1.85897 0.00009 -0.00064 0.00018 -0.00251 1.85646 A16 1.95587 0.00019 -0.00381 0.00332 0.00025 1.95613 A17 1.94892 0.00093 -0.00007 -0.00425 -0.00253 1.94639 A18 1.85969 -0.00157 0.00853 0.00774 0.01588 1.87557 A19 1.93519 -0.00045 0.00079 -0.00922 -0.00663 1.92856 A20 1.86699 0.00167 0.01008 0.01809 0.02585 1.89285 A21 1.85896 0.00075 -0.00049 0.00100 -0.00166 1.85730 A22 1.95268 0.00042 -0.00600 0.00550 0.00026 1.95293 A23 1.94399 -0.00104 -0.00087 -0.00028 0.00059 1.94458 A24 1.90200 -0.00124 -0.00277 -0.01476 -0.01788 1.88412 A25 1.99294 0.00040 -0.00128 0.00211 -0.00057 1.99237 A26 2.08870 -0.00025 0.00071 0.00039 0.00131 2.09001 A27 2.20091 -0.00012 0.00113 -0.00144 -0.00011 2.20079 A28 1.99334 -0.00027 0.00137 -0.00025 -0.00030 1.99304 A29 2.08781 0.00018 0.00026 0.00154 0.00203 2.08984 A30 2.20171 0.00011 -0.00107 -0.00064 -0.00147 2.20024 A31 1.90736 0.00111 0.00156 0.01038 0.00819 1.91555 A32 1.91499 0.00031 -0.00459 0.00021 -0.00324 1.91175 A33 1.89900 0.00047 0.00268 -0.00120 0.00226 1.90125 A34 1.92900 -0.00042 -0.00205 0.00066 -0.00117 1.92783 A35 1.92873 -0.00046 0.00310 -0.00504 -0.00114 1.92759 A36 1.88443 -0.00102 -0.00064 -0.00523 -0.00509 1.87934 A37 1.92646 -0.00050 0.00377 -0.00295 -0.00293 1.92353 A38 1.90571 -0.00041 0.00127 0.00021 0.00270 1.90841 A39 1.90576 0.00008 -0.00407 -0.00132 -0.00458 1.90118 A40 1.91729 0.00079 0.00072 0.00833 0.00918 1.92648 A41 1.92349 0.00021 -0.00247 0.00176 0.00012 1.92361 A42 1.88452 -0.00017 0.00074 -0.00615 -0.00461 1.87992 A43 1.93009 0.00069 0.00034 0.01927 0.01644 1.94652 A44 2.33215 0.00042 0.00126 -0.01508 -0.01231 2.31984 A45 2.02070 -0.00109 -0.00169 -0.00410 -0.00426 2.01644 A46 1.94089 -0.00080 0.00475 -0.01368 -0.01142 1.92947 A47 2.32518 -0.00199 -0.00070 0.00167 0.00199 2.32718 A48 2.01711 0.00279 -0.00400 0.01197 0.00903 2.02614 A49 1.91480 -0.00077 0.00386 -0.00503 -0.00337 1.91143 D1 -0.13533 0.00141 0.05629 0.07085 0.12707 -0.00827 D2 1.98433 0.00063 0.05760 0.06653 0.12389 2.10822 D3 -2.26140 0.00179 0.06315 0.07458 0.13769 -2.12371 D4 -3.09629 -0.00014 -0.03721 -0.04121 -0.07802 3.10887 D5 1.05346 -0.00146 -0.03673 -0.05405 -0.09110 0.96236 D6 -0.95442 -0.00083 -0.04136 -0.04525 -0.08633 -1.04075 D7 0.14425 -0.00177 -0.05209 -0.06796 -0.11957 0.02468 D8 -3.02352 -0.00088 -0.06127 -0.06352 -0.12548 3.13419 D9 2.20850 -0.00077 -0.04726 -0.05652 -0.10816 2.10034 D10 -3.01753 -0.00072 -0.03000 -0.04878 -0.07934 -3.09687 D11 -0.85689 -0.00026 -0.03722 -0.04948 -0.08653 -0.94342 D12 1.13192 -0.00091 -0.02863 -0.05100 -0.07987 1.05204 D13 0.07830 -0.00161 -0.05060 -0.03830 -0.08935 -0.01105 D14 -3.06208 0.00004 -0.05710 -0.00181 -0.05824 -3.12033 D15 -1.99321 -0.00215 -0.05765 -0.04601 -0.09966 -2.09288 D16 0.99932 -0.00014 -0.02048 0.00509 -0.01685 0.98247 D17 -2.17825 0.00048 -0.00952 0.03500 0.02467 -2.15358 D18 3.14101 0.00006 -0.02715 0.00300 -0.02432 3.11669 D19 -0.98694 -0.00050 -0.03631 -0.04448 -0.07859 -1.06553 D20 1.13069 -0.00012 -0.04076 -0.03698 -0.07690 1.05379 D21 -3.08793 -0.00075 -0.03259 -0.04372 -0.07596 3.11930 D22 -1.00661 0.00058 -0.02198 0.00810 -0.01241 -1.01902 D23 2.10923 0.00080 -0.00913 0.03367 0.02536 2.13459 D24 -3.12904 -0.00022 -0.02605 0.00425 -0.02167 3.13247 D25 1.14945 -0.00034 -0.02713 -0.04176 -0.07124 1.07821 D26 -0.95987 -0.00074 -0.03114 -0.05035 -0.08250 -1.04237 D27 -3.02165 -0.00102 -0.02698 -0.05255 -0.08003 -3.10168 D28 -0.03098 -0.00022 0.04060 0.01025 0.05079 0.01981 D29 3.13834 -0.00046 0.02671 -0.01731 0.01016 -3.13469 D30 -3.13389 -0.00089 0.02885 -0.02196 0.00614 -3.12775 D31 -0.13388 0.00116 0.05603 0.07038 0.12628 -0.00759 D32 1.96851 0.00084 0.06042 0.07412 0.13369 2.10221 D33 -2.24300 0.00032 0.06203 0.06301 0.12576 -2.11724 D34 -0.10098 0.00112 0.02198 0.04801 0.06826 -0.03272 D35 3.06165 0.00039 0.02936 0.04471 0.07326 3.13492 D36 0.01095 0.00032 0.01937 -0.00485 0.01630 0.02725 D37 -3.13162 -0.00102 0.02464 -0.03433 -0.00890 -3.14051 Item Value Threshold Converged? Maximum Force 0.012584 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.396914 0.001800 NO RMS Displacement 0.113662 0.001200 NO Predicted change in Energy=-1.776531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.375212 4.339121 -0.326774 2 6 0 -4.767266 3.824650 0.109182 3 6 0 -5.659257 3.628535 -1.126319 4 6 0 -3.338136 4.473840 -1.855103 5 1 0 -2.349081 4.877693 -2.189107 6 1 0 -6.683679 3.300684 -0.816297 7 6 0 -5.689913 4.907208 -1.913955 8 6 0 -4.476584 5.355908 -2.282425 9 6 0 -4.967415 2.568223 -1.995682 10 6 0 -3.589980 3.068614 -2.420862 11 1 0 -2.792154 2.372841 -2.054871 12 1 0 -3.520717 3.108922 -3.538039 13 1 0 -4.875810 1.612375 -1.418729 14 1 0 -5.603649 2.363460 -2.894156 15 1 0 -6.647711 5.387108 -2.132178 16 1 0 -4.272865 6.266233 -2.852944 17 1 0 -4.684228 2.855035 0.668260 18 1 0 -2.560217 3.644334 0.009340 19 6 0 -3.221898 5.654273 0.398800 20 6 0 -5.275535 4.888918 1.052250 21 8 0 -4.317625 5.923734 1.197526 22 8 0 -2.328291 6.484078 0.434567 23 8 0 -6.295799 5.007749 1.706706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546788 0.000000 3 C 2.522115 1.536415 0.000000 4 C 1.534703 2.514413 2.575513 0.000000 5 H 2.193465 3.498378 3.694208 1.119324 0.000000 6 H 3.501991 2.191732 1.119393 3.694329 4.812515 7 C 2.863513 2.473113 1.502104 2.392096 3.352273 8 C 2.464031 2.854651 2.391467 1.502236 2.182583 9 C 2.907997 2.459496 1.535806 2.511113 3.496675 10 C 2.458763 2.891144 2.504248 1.535632 2.205970 11 H 2.681890 3.269854 3.264851 2.179954 2.547276 12 H 3.441916 3.920251 3.264926 2.174537 2.514140 13 H 3.298379 2.690810 2.182703 3.277628 4.200017 14 H 3.932000 3.443059 2.174570 3.265867 4.172610 15 H 3.881624 3.316781 2.254190 3.444432 4.329083 16 H 3.301678 3.870394 3.443947 2.254346 2.463669 17 H 2.214978 1.122327 2.183918 3.286313 4.208159 18 H 1.122461 2.216653 3.300609 2.183892 2.529609 19 C 1.509831 2.412377 3.517147 2.546961 2.839393 20 C 2.411475 1.510093 2.545972 3.518310 4.366996 21 O 2.392202 2.406828 3.531029 3.518541 4.054461 22 O 2.505299 3.623124 4.656804 3.209896 3.076455 23 O 3.621041 2.507632 3.214568 4.660398 5.547149 6 7 8 9 10 6 H 0.000000 7 C 2.184798 0.000000 8 C 3.353318 1.345090 0.000000 9 C 2.207489 2.449395 2.845053 0.000000 10 C 3.492772 2.836741 2.457019 1.525941 0.000000 11 H 4.187950 3.852256 3.433333 2.184820 1.120079 12 H 4.177197 3.252213 2.745759 2.182694 1.120047 13 H 2.545918 3.429860 3.862563 1.120228 2.185924 14 H 2.522370 2.727433 3.255647 1.119811 2.185432 15 H 2.466982 1.093299 2.176542 3.284530 3.848177 16 H 4.330639 2.176390 1.093474 3.859090 3.298149 17 H 2.529884 3.448282 3.873503 2.694261 3.284154 18 H 4.219326 3.884445 3.442984 3.312511 2.701434 19 C 4.358873 3.463818 2.975269 4.278327 3.843385 20 C 2.827866 2.995065 3.460702 3.843235 4.268150 21 O 4.066213 3.549339 3.529554 4.677420 4.666251 22 O 5.537875 4.393469 3.642798 5.310839 4.627172 23 O 3.070841 3.672383 4.398173 4.628561 5.302689 11 12 13 14 15 11 H 0.000000 12 H 1.808979 0.000000 13 H 2.307511 2.927012 0.000000 14 H 2.934108 2.304106 1.808525 0.000000 15 H 4.894599 4.116389 4.230514 3.288331 0.000000 16 H 4.241217 3.317181 4.907027 4.123630 2.632918 17 H 3.350806 4.371632 2.436479 3.711844 4.255480 18 H 2.435459 3.713909 3.395617 4.396977 4.932643 19 C 4.119828 4.697532 4.730305 5.229317 4.267718 20 C 4.706594 5.226712 4.123258 4.696778 3.503090 21 O 5.051138 5.566309 5.073872 5.574161 4.099292 22 O 4.828534 5.347444 5.801556 6.227990 5.142850 23 O 5.776481 6.230086 4.828383 5.351567 3.873601 16 17 18 19 20 16 H 0.000000 17 H 4.919794 0.000000 18 H 4.242663 2.359787 0.000000 19 C 3.471724 3.169662 2.151594 0.000000 20 C 4.260621 2.152620 3.163796 2.286961 0.000000 21 O 4.065171 3.135512 3.113829 1.382458 1.417583 22 O 3.825775 4.333013 2.880756 1.219995 3.407684 23 O 5.144556 2.882656 4.323717 3.402570 1.217938 21 22 23 21 O 0.000000 22 O 2.203075 0.000000 23 O 2.238631 4.420294 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 -0.109287 -0.769996 -0.751236 2 6 0 -0.096255 0.776722 -0.744428 3 6 0 1.081643 1.282863 0.102300 4 6 0 1.068547 -1.292540 0.082411 5 1 0 1.057516 -2.411232 0.118365 6 1 0 1.071357 2.401153 0.150890 7 6 0 1.006368 0.657770 1.466084 8 6 0 0.985386 -0.687109 1.454727 9 6 0 2.357309 0.760077 -0.574511 10 6 0 2.344235 -0.765721 -0.590827 11 1 0 2.391811 -1.144949 -1.643680 12 1 0 3.235745 -1.166270 -0.043766 13 1 0 2.419361 1.162257 -1.618212 14 1 0 3.248390 1.137570 -0.011083 15 1 0 0.968818 1.295071 2.353631 16 1 0 0.926887 -1.337424 2.331855 17 1 0 -0.011217 1.185951 -1.786023 18 1 0 -0.038696 -1.173654 -1.796222 19 6 0 -1.459653 -1.132049 -0.181134 20 6 0 -1.445284 1.154867 -0.180949 21 8 0 -2.205990 -0.005383 0.110061 22 8 0 -2.010497 -2.198547 0.036904 23 8 0 -1.992017 2.221708 0.034238 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3065013 0.8810892 0.6591894 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 428.3866889434 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= 0.973D+00 DiagD=T ESCF= 189.449856 Diff= 0.185D+03 RMSDP= 0.188D+00. It= 2 PL= 0.122D+00 DiagD=T ESCF= 17.299778 Diff=-0.172D+03 RMSDP= 0.278D-01. It= 3 PL= 0.581D-01 DiagD=T ESCF= -1.072788 Diff=-0.184D+02 RMSDP= 0.165D-01. It= 4 PL= 0.155D-01 DiagD=F ESCF= -5.793911 Diff=-0.472D+01 RMSDP= 0.234D-02. It= 5 PL= 0.833D-02 DiagD=F ESCF= -4.299160 Diff= 0.149D+01 RMSDP= 0.117D-02. It= 6 PL= 0.618D-02 DiagD=F ESCF= -4.327655 Diff=-0.285D-01 RMSDP= 0.194D-02. It= 7 PL= 0.183D-02 DiagD=F ESCF= -4.375103 Diff=-0.474D-01 RMSDP= 0.161D-03. It= 8 PL= 0.583D-03 DiagD=F ESCF= -4.345121 Diff= 0.300D-01 RMSDP= 0.773D-04. It= 9 PL= 0.392D-03 DiagD=F ESCF= -4.345256 Diff=-0.135D-03 RMSDP= 0.939D-04. It= 10 PL= 0.722D-04 DiagD=F ESCF= -4.345384 Diff=-0.127D-03 RMSDP= 0.103D-04. It= 11 PL= 0.442D-04 DiagD=F ESCF= -4.345315 Diff= 0.688D-04 RMSDP= 0.583D-05. It= 12 PL= 0.317D-04 DiagD=F ESCF= -4.345316 Diff=-0.697D-06 RMSDP= 0.988D-05. It= 13 PL= 0.623D-05 DiagD=F ESCF= -4.345317 Diff=-0.124D-05 RMSDP= 0.785D-06. It= 14 PL= 0.313D-05 DiagD=F ESCF= -4.345316 Diff= 0.764D-06 RMSDP= 0.384D-06. It= 15 PL= 0.183D-05 DiagD=F ESCF= -4.345316 Diff=-0.327D-08 RMSDP= 0.477D-06. It= 16 PL= 0.457D-06 DiagD=F ESCF= -4.345316 Diff=-0.307D-08 RMSDP= 0.593D-07. Energy= -0.159690552329 NIter= 17. Dipole moment= 2.085620 0.069026 -0.688441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001443584 -0.001662239 -0.000714577 2 6 -0.000855158 0.000241242 0.001078629 3 6 -0.001723442 -0.000716320 0.000675703 4 6 0.001540321 0.001778257 0.000171147 5 1 -0.000274434 -0.000606463 0.000359479 6 1 0.000683569 -0.000093622 -0.000267354 7 6 0.002054318 0.001372808 0.001122477 8 6 -0.002021432 -0.001837466 -0.001331795 9 6 -0.000134554 -0.000416729 -0.000109155 10 6 0.000321642 -0.000501793 -0.001721983 11 1 -0.000290693 0.000180226 -0.000357757 12 1 0.000060481 -0.000105038 0.000461865 13 1 -0.000070204 0.000477052 -0.000440261 14 1 0.000403777 0.000006075 0.000246558 15 1 -0.000096657 0.000040001 -0.000077111 16 1 -0.000016490 0.000009488 -0.000108332 17 1 -0.000302369 0.000479467 -0.000022851 18 1 -0.000382976 0.000410060 -0.000151276 19 6 0.006583691 -0.001773918 -0.004328487 20 6 0.008783935 0.007309809 0.000564349 21 8 -0.021306886 -0.008421394 0.006209496 22 8 0.004137452 0.001963522 -0.001276698 23 8 0.001462527 0.001866974 0.000017933 ------------------------------------------------------------------- Cartesian Forces: Max 0.021306886 RMS 0.003463470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013440492 RMS 0.001941167 Search for a local minimum. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1486590E-02 0.1066617E-01 0.1393743 Update second derivatives using D2CorL and points 4 5 Trust test= 5.62D-01 RLast= 5.16D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 7.35559835D-05. Quartic linear search produced a step of -0.29826. Iteration 1 RMS(Cart)= 0.00625744 RMS(Int)= 0.00028350 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00028165 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92301 0.00120 -0.00027 0.00210 0.00216 2.92517 R2 2.90017 0.00086 0.00044 0.00115 0.00164 2.90181 R3 2.12114 -0.00058 0.00015 -0.00174 -0.00159 2.11956 R4 2.85317 0.00076 0.00030 0.00123 0.00166 2.85483 R5 2.90340 0.00043 0.00058 -0.00134 -0.00076 2.90264 R6 2.12089 -0.00045 0.00008 -0.00150 -0.00142 2.11947 R7 2.85366 0.00068 0.00110 -0.00047 0.00062 2.85428 R8 2.11535 -0.00067 0.00053 -0.00241 -0.00188 2.11346 R9 2.83856 0.00027 0.00120 -0.00060 0.00053 2.83910 R10 2.90225 0.00082 0.00000 0.00157 0.00158 2.90384 R11 2.11522 -0.00057 0.00043 -0.00221 -0.00179 2.11343 R12 2.83882 0.00024 0.00130 -0.00107 0.00017 2.83898 R13 2.90192 0.00064 -0.00051 0.00182 0.00133 2.90326 R14 2.54185 -0.00124 -0.00127 0.00030 -0.00112 2.54073 R15 2.06603 0.00012 0.00034 -0.00004 0.00031 2.06634 R16 2.06637 0.00006 0.00044 -0.00047 -0.00003 2.06634 R17 2.88361 0.00039 0.00094 -0.00100 0.00000 2.88362 R18 2.11692 -0.00064 0.00007 -0.00149 -0.00142 2.11551 R19 2.11614 -0.00043 0.00081 -0.00179 -0.00098 2.11516 R20 2.11664 -0.00044 0.00100 -0.00230 -0.00130 2.11534 R21 2.11658 -0.00046 0.00017 -0.00143 -0.00126 2.11533 R22 2.61247 0.01231 0.01296 0.02343 0.03623 2.64870 R23 2.30546 0.00433 0.00010 -0.00093 -0.00083 2.30463 R24 2.67884 -0.01344 -0.01902 -0.01328 -0.03255 2.64630 R25 2.30157 -0.00103 0.00218 0.00083 0.00301 2.30458 A1 1.90881 0.00017 -0.00108 0.00285 0.00243 1.91123 A2 1.94246 0.00010 0.00130 -0.00125 -0.00014 1.94233 A3 1.81900 -0.00169 -0.00191 0.00096 -0.00019 1.81880 A4 1.91240 0.00020 0.00243 -0.00133 0.00085 1.91325 A5 1.98194 0.00061 -0.00172 0.00026 -0.00213 1.97981 A6 1.89815 0.00054 0.00079 -0.00143 -0.00090 1.89726 A7 1.91591 -0.00034 -0.00027 -0.00181 -0.00142 1.91448 A8 1.94031 0.00022 -0.00063 0.00271 0.00192 1.94223 A9 1.81782 0.00105 -0.00093 0.00041 0.00010 1.81792 A10 1.91055 -0.00012 0.00123 -0.00114 -0.00015 1.91040 A11 1.97877 -0.00022 -0.00416 0.00519 0.00039 1.97916 A12 1.89936 -0.00053 0.00463 -0.00519 -0.00075 1.89861 A13 1.92408 -0.00022 -0.00010 0.00209 0.00168 1.92576 A14 1.90165 -0.00034 0.00341 -0.00696 -0.00315 1.89850 A15 1.85646 0.00087 0.00075 0.00099 0.00210 1.85856 A16 1.95613 0.00046 -0.00007 0.00280 0.00259 1.95872 A17 1.94639 0.00031 0.00075 -0.00211 -0.00167 1.94472 A18 1.87557 -0.00109 -0.00474 0.00296 -0.00172 1.87385 A19 1.92856 0.00011 0.00198 -0.00372 -0.00206 1.92649 A20 1.89285 -0.00009 -0.00771 0.01004 0.00274 1.89558 A21 1.85730 0.00095 0.00049 0.00071 0.00158 1.85888 A22 1.95293 0.00045 -0.00008 0.00518 0.00498 1.95791 A23 1.94458 -0.00042 -0.00018 -0.00065 -0.00112 1.94345 A24 1.88412 -0.00099 0.00533 -0.01164 -0.00626 1.87786 A25 1.99237 0.00057 0.00017 0.00169 0.00203 1.99439 A26 2.09001 -0.00026 -0.00039 -0.00153 -0.00189 2.08812 A27 2.20079 -0.00030 0.00003 -0.00019 -0.00012 2.20067 A28 1.99304 0.00029 0.00009 0.00013 0.00038 1.99342 A29 2.08984 -0.00012 -0.00061 -0.00018 -0.00076 2.08908 A30 2.20024 -0.00016 0.00044 -0.00005 0.00040 2.20064 A31 1.91555 0.00059 -0.00244 0.00501 0.00327 1.91882 A32 1.91175 -0.00002 0.00097 -0.00031 0.00043 1.91218 A33 1.90125 0.00017 -0.00067 0.00100 0.00018 1.90144 A34 1.92783 -0.00029 0.00035 -0.00030 0.00000 1.92783 A35 1.92759 -0.00032 0.00034 -0.00259 -0.00239 1.92519 A36 1.87934 -0.00014 0.00152 -0.00295 -0.00158 1.87776 A37 1.92353 -0.00050 0.00087 -0.00331 -0.00174 1.92179 A38 1.90841 0.00024 -0.00080 0.00145 0.00042 1.90883 A39 1.90118 0.00023 0.00137 -0.00099 0.00023 1.90141 A40 1.92648 -0.00011 -0.00274 0.00373 0.00095 1.92743 A41 1.92361 0.00021 -0.00004 0.00104 0.00085 1.92447 A42 1.87992 -0.00005 0.00137 -0.00192 -0.00069 1.87923 A43 1.94652 -0.00248 -0.00490 -0.00484 -0.00915 1.93738 A44 2.31984 -0.00101 0.00367 -0.00110 0.00227 2.32211 A45 2.01644 0.00350 0.00127 0.00604 0.00701 2.02344 A46 1.92947 0.00259 0.00341 0.00563 0.00946 1.93893 A47 2.32718 0.00115 -0.00059 -0.00413 -0.00488 2.32230 A48 2.02614 -0.00373 -0.00269 -0.00165 -0.00450 2.02164 A49 1.91143 0.00054 0.00100 -0.00165 -0.00027 1.91116 D1 -0.00827 0.00020 -0.03790 0.04128 0.00339 -0.00487 D2 2.10822 -0.00003 -0.03695 0.04041 0.00350 2.11172 D3 -2.12371 -0.00022 -0.04107 0.04185 0.00079 -2.12292 D4 3.10887 -0.00001 0.02327 -0.02253 0.00065 3.10952 D5 0.96236 -0.00058 0.02717 -0.03325 -0.00604 0.95632 D6 -1.04075 0.00035 0.02575 -0.02311 0.00259 -1.03816 D7 0.02468 -0.00005 0.03566 -0.03652 -0.00089 0.02379 D8 3.13419 0.00021 0.03742 -0.03248 0.00511 3.13929 D9 2.10034 -0.00060 0.03226 -0.03231 0.00079 2.10114 D10 -3.09687 -0.00015 0.02366 -0.02891 -0.00514 -3.10200 D11 -0.94342 0.00006 0.02581 -0.02870 -0.00290 -0.94633 D12 1.05204 -0.00012 0.02382 -0.03037 -0.00651 1.04554 D13 -0.01105 0.00005 0.02665 -0.03026 -0.00359 -0.01463 D14 -3.12033 -0.00026 0.01737 -0.02421 -0.00699 -3.12731 D15 -2.09288 -0.00009 0.02973 -0.03108 -0.00213 -2.09501 D16 0.98247 0.00081 0.00503 0.00564 0.01093 0.99340 D17 -2.15358 -0.00002 -0.00736 0.01049 0.00327 -2.15031 D18 3.11669 0.00060 0.00725 0.00528 0.01257 3.12927 D19 -1.06553 0.00025 0.02344 -0.02348 -0.00044 -1.06597 D20 1.05379 0.00025 0.02294 -0.02086 0.00192 1.05572 D21 3.11930 -0.00020 0.02265 -0.02544 -0.00285 3.11645 D22 -1.01902 0.00084 0.00370 0.01002 0.01342 -1.00559 D23 2.13459 0.00011 -0.00756 0.01893 0.01119 2.14577 D24 3.13247 0.00047 0.00646 0.00447 0.01090 -3.13982 D25 1.07821 -0.00064 0.02125 -0.02622 -0.00456 1.07366 D26 -1.04237 -0.00035 0.02461 -0.02968 -0.00490 -1.04727 D27 -3.10168 -0.00015 0.02387 -0.03067 -0.00672 -3.10840 D28 0.01981 -0.00083 -0.01515 0.00108 -0.01408 0.00572 D29 -3.13469 -0.00005 -0.00303 -0.00849 -0.01169 3.13681 D30 -3.12775 0.00007 -0.00183 -0.00414 -0.00585 -3.13359 D31 -0.00759 0.00014 -0.03766 0.04022 0.00257 -0.00502 D32 2.10221 0.00004 -0.03988 0.04230 0.00258 2.10479 D33 -2.11724 -0.00004 -0.03751 0.03755 -0.00010 -2.11734 D34 -0.03272 0.00003 -0.02036 0.01859 -0.00140 -0.03412 D35 3.13492 -0.00011 -0.02185 0.01542 -0.00624 3.12867 D36 0.02725 -0.00008 -0.00486 0.00839 0.00319 0.03043 D37 -3.14051 0.00026 0.00265 0.00341 0.00589 -3.13463 Item Value Threshold Converged? Maximum Force 0.013440 0.000450 NO RMS Force 0.001941 0.000300 NO Maximum Displacement 0.029240 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-5.287917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374207 4.337353 -0.325836 2 6 0 -4.767644 3.825374 0.112683 3 6 0 -5.658811 3.627869 -1.122689 4 6 0 -3.336001 4.473942 -1.854843 5 1 0 -2.345710 4.874958 -2.185415 6 1 0 -6.681946 3.297166 -0.815055 7 6 0 -5.687598 4.908405 -1.907903 8 6 0 -4.476111 5.351966 -2.286355 9 6 0 -4.965849 2.570075 -1.995702 10 6 0 -3.589514 3.070012 -2.424970 11 1 0 -2.790828 2.373295 -2.064805 12 1 0 -3.523903 3.113961 -3.541564 13 1 0 -4.873170 1.613084 -1.422283 14 1 0 -5.602421 2.366123 -2.893475 15 1 0 -6.645700 5.389584 -2.122759 16 1 0 -4.273658 6.256972 -2.865692 17 1 0 -4.687632 2.857781 0.674193 18 1 0 -2.560640 3.642438 0.010669 19 6 0 -3.217726 5.653525 0.399041 20 6 0 -5.274344 4.893033 1.053286 21 8 0 -4.333098 5.918668 1.205398 22 8 0 -2.326403 6.485282 0.431327 23 8 0 -6.300106 5.012666 1.701939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547931 0.000000 3 C 2.521460 1.536011 0.000000 4 C 1.535571 2.518214 2.578243 0.000000 5 H 2.191998 3.499807 3.696114 1.118377 0.000000 6 H 3.501780 2.191860 1.118395 3.696121 4.813549 7 C 2.860212 2.470230 1.502385 2.391983 3.353558 8 C 2.467239 2.858471 2.392783 1.502325 2.185483 9 C 2.906036 2.461777 1.536645 2.510170 3.494797 10 C 2.461478 2.897973 2.507814 1.536338 2.205055 11 H 2.687354 3.279907 3.269077 2.180371 2.543816 12 H 3.443835 3.925114 3.266939 2.174829 2.515629 13 H 3.297079 2.694714 2.183196 3.276356 4.196457 14 H 3.929816 3.444307 2.175055 3.264707 4.171543 15 H 3.877988 3.312257 2.253382 3.444457 4.331129 16 H 3.308295 3.876520 3.445126 2.253932 2.467736 17 H 2.216817 1.121576 2.182890 3.291642 4.210815 18 H 1.121621 2.216922 3.298996 2.184655 2.527466 19 C 1.510709 2.413790 3.518215 2.546645 2.836545 20 C 2.412733 1.510421 2.546236 3.519947 4.366510 21 O 2.400980 2.400986 3.524948 3.527962 4.066528 22 O 2.506948 3.624404 4.656685 3.208014 3.072597 23 O 3.623370 2.506758 3.210521 4.661206 5.546867 6 7 8 9 10 6 H 0.000000 7 C 2.186123 0.000000 8 C 3.354495 1.344498 0.000000 9 C 2.206259 2.448758 2.839585 0.000000 10 C 3.493789 2.837077 2.452058 1.525944 0.000000 11 H 4.190013 3.852620 3.429541 2.184997 1.119390 12 H 4.176200 3.251224 2.736954 2.182821 1.119383 13 H 2.544902 3.429031 3.857916 1.119478 2.185359 14 H 2.520326 2.727967 3.248450 1.119293 2.183288 15 H 2.467715 1.093460 2.176073 3.284459 3.848638 16 H 4.331907 2.176057 1.093460 3.850873 3.289226 17 H 2.527490 3.445607 3.876925 2.699725 3.294802 18 H 4.217368 3.880909 3.444973 3.310667 2.705290 19 C 4.362027 3.460847 2.980909 4.277661 3.845492 20 C 2.831754 2.989925 3.464245 3.845468 4.273210 21 O 4.058520 3.542308 3.540331 4.675520 4.674113 22 O 5.539703 4.388185 3.645743 5.309047 4.627954 23 O 3.069854 3.662921 4.398701 4.628071 5.305902 11 12 13 14 15 11 H 0.000000 12 H 1.807429 0.000000 13 H 2.308009 2.926517 0.000000 14 H 2.931177 2.302068 1.806455 0.000000 15 H 4.895038 4.115469 4.230186 3.289946 0.000000 16 H 4.233575 3.301129 4.899851 4.111580 2.632659 17 H 3.366705 4.380925 2.445181 3.715753 4.250529 18 H 2.443625 3.718268 3.394028 4.394936 4.928666 19 C 4.124644 4.698031 4.731055 5.228235 4.263818 20 C 4.715869 5.228937 4.128855 4.697853 3.494917 21 O 5.063842 5.572686 5.072912 5.570683 4.087137 22 O 4.832681 5.346370 5.801742 6.225277 5.136170 23 O 5.785298 6.229503 4.832604 5.348718 3.858733 16 17 18 19 20 16 H 0.000000 17 H 4.925105 0.000000 18 H 4.247784 2.362212 0.000000 19 C 3.483908 3.170571 2.151062 0.000000 20 C 4.268499 2.151788 3.164685 2.288245 0.000000 21 O 4.085554 3.126803 3.122532 1.401631 1.400360 22 O 3.835917 4.335106 2.883328 1.219556 3.407704 23 O 5.149567 2.880948 4.326838 3.407244 1.219529 21 22 23 21 O 0.000000 22 O 2.224199 0.000000 23 O 2.221826 4.424180 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 -0.104566 -0.772233 -0.752657 2 6 0 -0.102626 0.775686 -0.746797 3 6 0 1.073014 1.288592 0.098264 4 6 0 1.074904 -1.289608 0.083495 5 1 0 1.068097 -2.407473 0.116657 6 1 0 1.060691 2.405994 0.143731 7 6 0 0.997073 0.663448 1.462298 8 6 0 0.993960 -0.681024 1.454646 9 6 0 2.353071 0.768275 -0.574046 10 6 0 2.351226 -0.757620 -0.586077 11 1 0 2.406429 -1.140216 -1.636604 12 1 0 3.242113 -1.150753 -0.034005 13 1 0 2.417101 1.167692 -1.617883 14 1 0 3.241007 1.151193 -0.010343 15 1 0 0.952500 1.302614 2.348377 16 1 0 0.948616 -1.330001 2.333524 17 1 0 -0.022132 1.186605 -1.787277 18 1 0 -0.031689 -1.175569 -1.796708 19 6 0 -1.453552 -1.143537 -0.182909 20 6 0 -1.453728 1.144708 -0.181361 21 8 0 -2.208381 0.001109 0.107930 22 8 0 -1.997333 -2.212030 0.040565 23 8 0 -2.001209 2.212147 0.037929 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056948 0.8811596 0.6587214 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 428.2842445826 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= 9.914000 Diff= 0.558D+01 RMSDP= 0.188D+00. It= 2 PL= 0.518D-01 DiagD=T ESCF= -3.353165 Diff=-0.133D+02 RMSDP= 0.520D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= -4.258987 Diff=-0.906D+00 RMSDP= 0.244D-02. It= 4 PL= 0.402D-02 DiagD=F ESCF= -4.400102 Diff=-0.141D+00 RMSDP= 0.268D-03. It= 5 PL= 0.167D-02 DiagD=F ESCF= -4.358819 Diff= 0.413D-01 RMSDP= 0.111D-03. It= 6 PL= 0.864D-03 DiagD=F ESCF= -4.359143 Diff=-0.324D-03 RMSDP= 0.102D-03. It= 7 PL= 0.470D-04 DiagD=F ESCF= -4.359322 Diff=-0.179D-03 RMSDP= 0.485D-05. It= 8 PL= 0.264D-04 DiagD=F ESCF= -4.359236 Diff= 0.855D-04 RMSDP= 0.220D-05. It= 9 PL= 0.144D-04 DiagD=F ESCF= -4.359236 Diff=-0.113D-06 RMSDP= 0.211D-05. It= 10 PL= 0.260D-05 DiagD=F ESCF= -4.359236 Diff=-0.705D-07 RMSDP= 0.212D-06. It= 11 PL= 0.115D-05 DiagD=F ESCF= -4.359236 Diff= 0.310D-07 RMSDP= 0.125D-06. It= 12 PL= 0.841D-06 DiagD=F ESCF= -4.359236 Diff=-0.378D-09 RMSDP= 0.184D-06. It= 13 PL= 0.226D-06 DiagD=F ESCF= -4.359236 Diff=-0.473D-09 RMSDP= 0.179D-07. Energy= -0.160202123514 NIter= 14. Dipole moment= 2.084462 -0.000777 -0.693051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162118 -0.000144057 0.000074453 2 6 -0.000262217 -0.000144384 0.000192690 3 6 -0.000195518 -0.000251365 0.000107054 4 6 0.000649075 0.000608538 0.000209915 5 1 -0.000030193 -0.000103528 0.000048010 6 1 0.000166146 -0.000032476 -0.000057345 7 6 0.000753169 0.000628699 0.000315049 8 6 -0.000971669 -0.000862349 -0.000345568 9 6 -0.000167968 -0.000242299 -0.000042963 10 6 0.000251108 -0.000148102 -0.000522613 11 1 -0.000055014 -0.000109527 -0.000123446 12 1 0.000021845 -0.000019297 0.000062412 13 1 0.000016708 0.000175263 -0.000009640 14 1 0.000003561 0.000032906 -0.000019408 15 1 -0.000040437 0.000113325 -0.000101966 16 1 -0.000047839 0.000112152 0.000010498 17 1 -0.000011057 0.000108322 0.000065114 18 1 -0.000065745 0.000079325 -0.000101132 19 6 -0.002655292 0.000239855 0.001595431 20 6 0.001928650 0.001630430 0.000272235 21 8 0.001235584 -0.002085859 -0.002210858 22 8 -0.000544424 0.000081703 0.000435357 23 8 -0.000140591 0.000332722 0.000146720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655292 RMS 0.000682595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003398217 RMS 0.000456684 Search for a local minimum. Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2839499E-04 0.3240205E-03 0.8763331E-01 Update second derivatives using D2CorL and points 5 6 Trust test= 9.67D-01 RLast= 6.61D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 6.65159676D-06. Quartic linear search produced a step of -0.02605. Iteration 1 RMS(Cart)= 0.00316428 RMS(Int)= 0.00000506 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92517 -0.00007 -0.00006 0.00091 0.00085 2.92601 R2 2.90181 0.00025 -0.00004 0.00023 0.00019 2.90200 R3 2.11956 -0.00013 0.00004 -0.00051 -0.00047 2.11909 R4 2.85483 0.00001 -0.00004 0.00087 0.00083 2.85565 R5 2.90264 0.00010 0.00002 -0.00037 -0.00035 2.90229 R6 2.11947 -0.00006 0.00004 -0.00047 -0.00044 2.11904 R7 2.85428 0.00015 -0.00002 0.00143 0.00141 2.85569 R8 2.11346 -0.00016 0.00005 -0.00049 -0.00044 2.11302 R9 2.83910 0.00017 -0.00001 0.00089 0.00088 2.83997 R10 2.90384 0.00023 -0.00004 0.00046 0.00042 2.90426 R11 2.11343 -0.00008 0.00005 -0.00045 -0.00040 2.11302 R12 2.83898 0.00021 0.00000 0.00102 0.00101 2.84000 R13 2.90326 0.00041 -0.00003 0.00070 0.00067 2.90393 R14 2.54073 -0.00069 0.00003 -0.00093 -0.00090 2.53983 R15 2.06634 0.00011 -0.00001 0.00024 0.00023 2.06657 R16 2.06634 0.00008 0.00000 0.00022 0.00022 2.06656 R17 2.88362 0.00029 0.00000 0.00099 0.00099 2.88460 R18 2.11551 -0.00015 0.00004 -0.00040 -0.00036 2.11514 R19 2.11516 0.00001 0.00003 -0.00012 -0.00009 2.11506 R20 2.11534 -0.00001 0.00003 -0.00024 -0.00021 2.11513 R21 2.11533 -0.00006 0.00003 -0.00028 -0.00024 2.11508 R22 2.64870 -0.00340 -0.00094 -0.00533 -0.00627 2.64242 R23 2.30463 -0.00033 0.00002 0.00061 0.00063 2.30526 R24 2.64630 -0.00238 0.00085 -0.00614 -0.00529 2.64101 R25 2.30458 0.00023 -0.00008 0.00087 0.00079 2.30537 A1 1.91123 0.00011 -0.00006 0.00136 0.00130 1.91253 A2 1.94233 0.00009 0.00000 0.00057 0.00057 1.94290 A3 1.81880 -0.00072 0.00001 -0.00186 -0.00186 1.81694 A4 1.91325 -0.00003 -0.00002 -0.00044 -0.00046 1.91279 A5 1.97981 0.00027 0.00006 -0.00061 -0.00056 1.97925 A6 1.89726 0.00026 0.00002 0.00096 0.00099 1.89824 A7 1.91448 -0.00005 0.00004 -0.00094 -0.00090 1.91358 A8 1.94223 0.00007 -0.00005 0.00064 0.00060 1.94283 A9 1.81792 -0.00061 0.00000 -0.00112 -0.00112 1.81679 A10 1.91040 0.00014 0.00000 0.00138 0.00138 1.91178 A11 1.97916 0.00025 -0.00001 0.00011 0.00010 1.97927 A12 1.89861 0.00018 0.00002 -0.00018 -0.00016 1.89846 A13 1.92576 -0.00006 -0.00004 0.00052 0.00048 1.92624 A14 1.89850 -0.00015 0.00008 -0.00128 -0.00120 1.89730 A15 1.85856 0.00032 -0.00005 0.00102 0.00097 1.85953 A16 1.95872 0.00008 -0.00007 0.00061 0.00055 1.95926 A17 1.94472 0.00005 0.00004 -0.00089 -0.00085 1.94387 A18 1.87385 -0.00024 0.00004 0.00000 0.00005 1.87390 A19 1.92649 0.00011 0.00005 -0.00009 -0.00003 1.92646 A20 1.89558 -0.00017 -0.00007 0.00070 0.00063 1.89621 A21 1.85888 0.00032 -0.00004 0.00082 0.00078 1.85966 A22 1.95791 0.00015 -0.00013 0.00112 0.00099 1.95890 A23 1.94345 -0.00011 0.00003 0.00007 0.00010 1.94355 A24 1.87786 -0.00031 0.00016 -0.00267 -0.00250 1.87535 A25 1.99439 0.00008 -0.00005 0.00006 0.00001 1.99440 A26 2.08812 0.00008 0.00005 0.00037 0.00041 2.08853 A27 2.20067 -0.00016 0.00000 -0.00044 -0.00043 2.20023 A28 1.99342 0.00022 -0.00001 0.00078 0.00077 1.99419 A29 2.08908 -0.00004 0.00002 -0.00032 -0.00030 2.08878 A30 2.20064 -0.00018 -0.00001 -0.00043 -0.00044 2.20020 A31 1.91882 0.00014 -0.00009 0.00123 0.00114 1.91996 A32 1.91218 -0.00008 -0.00001 -0.00080 -0.00081 1.91137 A33 1.90144 -0.00001 0.00000 -0.00016 -0.00016 1.90128 A34 1.92783 -0.00010 0.00000 -0.00059 -0.00059 1.92724 A35 1.92519 -0.00002 0.00006 -0.00039 -0.00033 1.92487 A36 1.87776 0.00006 0.00004 0.00069 0.00073 1.87848 A37 1.92179 -0.00025 0.00005 -0.00100 -0.00095 1.92083 A38 1.90883 0.00024 -0.00001 0.00128 0.00127 1.91010 A39 1.90141 0.00006 -0.00001 0.00003 0.00002 1.90143 A40 1.92743 -0.00009 -0.00002 -0.00031 -0.00033 1.92710 A41 1.92447 0.00007 -0.00002 0.00018 0.00016 1.92463 A42 1.87923 0.00000 0.00002 -0.00015 -0.00013 1.87910 A43 1.93738 0.00054 0.00024 0.00096 0.00120 1.93857 A44 2.32211 0.00044 -0.00006 0.00113 0.00107 2.32318 A45 2.02344 -0.00098 -0.00018 -0.00211 -0.00230 2.02115 A46 1.93893 0.00013 -0.00025 0.00039 0.00015 1.93907 A47 2.32230 0.00028 0.00013 0.00042 0.00055 2.32285 A48 2.02164 -0.00041 0.00012 -0.00074 -0.00062 2.02102 A49 1.91116 0.00066 0.00001 0.00168 0.00169 1.91285 D1 -0.00487 0.00001 -0.00009 0.00252 0.00244 -0.00244 D2 2.11172 0.00020 -0.00009 0.00405 0.00396 2.11568 D3 -2.12292 -0.00009 -0.00002 0.00179 0.00177 -2.12115 D4 3.10952 -0.00005 -0.00002 -0.00162 -0.00164 3.10788 D5 0.95632 -0.00020 0.00016 -0.00343 -0.00327 0.95305 D6 -1.03816 0.00011 -0.00007 -0.00032 -0.00038 -1.03854 D7 0.02379 -0.00002 0.00002 -0.00272 -0.00269 0.02110 D8 3.13929 -0.00010 -0.00013 -0.00376 -0.00389 3.13540 D9 2.10114 -0.00020 -0.00002 -0.00258 -0.00260 2.09854 D10 -3.10200 0.00003 0.00013 -0.00279 -0.00265 -3.10466 D11 -0.94633 -0.00001 0.00008 -0.00253 -0.00246 -0.94878 D12 1.04554 -0.00012 0.00017 -0.00387 -0.00370 1.04183 D13 -0.01463 -0.00005 0.00009 -0.00150 -0.00141 -0.01604 D14 -3.12731 -0.00010 0.00018 -0.00496 -0.00478 -3.13209 D15 -2.09501 0.00027 0.00006 0.00029 0.00035 -2.09466 D16 0.99340 0.00027 -0.00028 0.00449 0.00421 0.99761 D17 -2.15031 -0.00002 -0.00009 0.00084 0.00076 -2.14955 D18 3.12927 0.00014 -0.00033 0.00466 0.00434 3.13360 D19 -1.06597 0.00014 0.00001 -0.00125 -0.00124 -1.06721 D20 1.05572 0.00005 -0.00005 -0.00171 -0.00176 1.05396 D21 3.11645 -0.00002 0.00007 -0.00201 -0.00194 3.11451 D22 -1.00559 0.00030 -0.00035 0.00514 0.00480 -1.00080 D23 2.14577 -0.00003 -0.00029 0.00156 0.00127 2.14704 D24 -3.13982 0.00019 -0.00028 0.00403 0.00375 -3.13607 D25 1.07366 -0.00025 0.00012 -0.00293 -0.00281 1.07085 D26 -1.04727 -0.00012 0.00013 -0.00274 -0.00261 -1.04988 D27 -3.10840 0.00003 0.00018 -0.00249 -0.00231 -3.11071 D28 0.00572 -0.00028 0.00037 -0.00494 -0.00458 0.00115 D29 3.13681 0.00008 0.00030 -0.00109 -0.00079 3.13602 D30 -3.13359 0.00003 0.00015 -0.00102 -0.00087 -3.13446 D31 -0.00502 0.00001 -0.00007 0.00254 0.00247 -0.00255 D32 2.10479 0.00008 -0.00007 0.00329 0.00322 2.10801 D33 -2.11734 0.00008 0.00000 0.00312 0.00312 -2.11422 D34 -0.03412 -0.00003 0.00004 0.00182 0.00185 -0.03226 D35 3.12867 0.00001 0.00016 0.00262 0.00278 3.13146 D36 0.03043 0.00006 -0.00008 -0.00013 -0.00021 0.03022 D37 -3.13463 0.00011 -0.00015 0.00270 0.00254 -3.13209 Item Value Threshold Converged? Maximum Force 0.003398 0.000450 NO RMS Force 0.000457 0.000300 NO Maximum Displacement 0.016435 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-2.804436D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374230 4.335570 -0.325521 2 6 0 -4.768289 3.824779 0.113992 3 6 0 -5.658519 3.626374 -1.121678 4 6 0 -3.335339 4.473890 -1.854455 5 1 0 -2.345203 4.875535 -2.184006 6 1 0 -6.681202 3.294014 -0.815177 7 6 0 -5.687673 4.908235 -1.905601 8 6 0 -4.477046 5.350355 -2.286784 9 6 0 -4.964661 2.569766 -1.995805 10 6 0 -3.588903 3.070777 -2.427518 11 1 0 -2.789729 2.372826 -2.071185 12 1 0 -3.525967 3.117466 -3.544025 13 1 0 -4.869686 1.613527 -1.421884 14 1 0 -5.602082 2.364915 -2.892709 15 1 0 -6.645814 5.389692 -2.120283 16 1 0 -4.275424 6.255557 -2.866324 17 1 0 -4.689257 2.858954 0.678218 18 1 0 -2.560874 3.640328 0.009993 19 6 0 -3.218663 5.651792 0.400372 20 6 0 -5.273793 4.896156 1.052205 21 8 0 -4.332652 5.918347 1.202400 22 8 0 -2.326831 6.483315 0.436961 23 8 0 -6.301186 5.021363 1.698005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548380 0.000000 3 C 2.520874 1.535824 0.000000 4 C 1.535670 2.519816 2.579227 0.000000 5 H 2.191900 3.500889 3.696891 1.118164 0.000000 6 H 3.501524 2.191872 1.118162 3.696891 4.814124 7 C 2.859479 2.469393 1.502848 2.392644 3.354204 8 C 2.468308 2.859358 2.392794 1.502862 2.186497 9 C 2.904718 2.462694 1.536866 2.510052 3.494789 10 C 2.462555 2.901507 2.509425 1.536692 2.205275 11 H 2.690976 3.286011 3.271529 2.181544 2.544383 12 H 3.444644 3.927435 3.267190 2.175057 2.516875 13 H 3.293619 2.694222 2.182644 3.274602 4.194585 14 H 3.929028 3.444803 2.175089 3.265559 4.172857 15 H 3.877578 3.311501 2.254164 3.445084 4.331705 16 H 3.309711 3.877356 3.445192 2.254324 2.468962 17 H 2.217472 1.121345 2.183582 3.294775 4.213492 18 H 1.121373 2.217548 3.297920 2.184213 2.527030 19 C 1.511146 2.412744 3.517364 2.546627 2.836285 20 C 2.412618 1.511168 2.546788 3.519174 4.364645 21 O 2.399646 2.399467 3.523124 3.524975 4.062654 22 O 2.508233 3.623926 4.657426 3.210212 3.074860 23 O 3.623816 2.508124 3.210861 4.660037 5.544464 6 7 8 9 10 6 H 0.000000 7 C 2.186740 0.000000 8 C 3.354470 1.344019 0.000000 9 C 2.205659 2.449351 2.837977 0.000000 10 C 3.494538 2.837866 2.450526 1.526466 0.000000 11 H 4.191624 3.854062 3.429169 2.185131 1.119280 12 H 4.175319 3.250271 2.733313 2.183300 1.119254 13 H 2.544351 3.429021 3.855659 1.119285 2.185243 14 H 2.518703 2.729503 3.247415 1.119244 2.183469 15 H 2.469093 1.093583 2.175506 3.285385 3.849216 16 H 4.331941 2.175480 1.093577 3.849404 3.287353 17 H 2.527321 3.445651 3.878576 2.703678 3.301703 18 H 4.216390 3.879943 3.445445 3.308704 2.706047 19 C 4.361863 3.459248 2.982482 4.276571 3.846515 20 C 2.834568 2.986647 3.462651 3.846820 4.275434 21 O 4.058747 3.537807 3.538060 4.673430 4.673128 22 O 5.540761 4.389047 3.650453 5.309648 4.630710 23 O 3.073146 3.657208 4.394800 4.630428 5.308597 11 12 13 14 15 11 H 0.000000 12 H 1.807150 0.000000 13 H 2.307455 2.927609 0.000000 14 H 2.929897 2.302347 1.806741 0.000000 15 H 4.896252 4.113818 4.231054 3.291701 0.000000 16 H 4.232628 3.296754 4.897755 4.110696 2.631549 17 H 3.376944 4.387187 2.448280 3.718715 4.250219 18 H 2.447497 3.719655 3.389515 4.393325 4.927990 19 C 4.128462 4.698459 4.728011 5.227679 4.262366 20 C 4.721582 5.229146 4.130385 4.698649 3.491519 21 O 5.066330 5.569940 5.070183 5.568506 4.082942 22 O 4.837478 5.349310 5.799677 6.226973 5.137034 23 O 5.792398 6.229410 4.836967 5.349777 3.851462 16 17 18 19 20 16 H 0.000000 17 H 4.926658 0.000000 18 H 4.248800 2.363702 0.000000 19 C 3.486055 3.168563 2.151992 0.000000 20 C 4.266097 2.152148 3.165950 2.284608 0.000000 21 O 4.083075 3.124391 3.122564 1.398311 1.397562 22 O 3.841950 4.333042 2.884381 1.219891 3.403260 23 O 5.143934 2.883452 4.329732 3.403416 1.219947 21 22 23 21 O 0.000000 22 O 2.220001 0.000000 23 O 2.219309 4.418488 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 0.103053 0.773449 -0.752422 2 6 0 0.102789 -0.774929 -0.749885 3 6 0 -1.072953 -1.289554 0.093648 4 6 0 -1.074887 1.289663 0.086783 5 1 0 -1.067026 2.407217 0.122871 6 1 0 -1.062292 -2.406888 0.135328 7 6 0 -0.994447 -0.668187 1.459771 8 6 0 -0.994634 0.675828 1.456220 9 6 0 -2.353705 -0.766164 -0.575453 10 6 0 -2.353512 0.760291 -0.581277 11 1 0 -2.413257 1.146715 -1.630035 12 1 0 -3.242626 1.150345 -0.024443 13 1 0 -2.417378 -1.160719 -1.620954 14 1 0 -3.241070 -1.151972 -0.012922 15 1 0 -0.948929 -1.309628 2.344308 16 1 0 -0.948926 1.321911 2.337354 17 1 0 0.024880 -1.184238 -1.790947 18 1 0 0.028451 1.179458 -1.795048 19 6 0 1.453162 1.142372 -0.182629 20 6 0 1.454498 -1.142235 -0.182790 21 8 0 2.205643 0.000030 0.107370 22 8 0 2.000372 2.209516 0.040752 23 8 0 2.002984 -2.208971 0.039714 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073623 0.8807950 0.6588810 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 428.3495627455 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= 188.085826 Diff= 0.184D+03 RMSDP= 0.188D+00. It= 2 PL= 0.104D+00 DiagD=T ESCF= 17.234993 Diff=-0.171D+03 RMSDP= 0.277D-01. It= 3 PL= 0.510D-01 DiagD=T ESCF= -1.102335 Diff=-0.183D+02 RMSDP= 0.165D-01. It= 4 PL= 0.151D-01 DiagD=F ESCF= -5.801801 Diff=-0.470D+01 RMSDP= 0.234D-02. It= 5 PL= 0.826D-02 DiagD=F ESCF= -4.313519 Diff= 0.149D+01 RMSDP= 0.117D-02. It= 6 PL= 0.618D-02 DiagD=F ESCF= -4.342100 Diff=-0.286D-01 RMSDP= 0.197D-02. It= 7 PL= 0.183D-02 DiagD=F ESCF= -4.390718 Diff=-0.486D-01 RMSDP= 0.162D-03. It= 8 PL= 0.562D-03 DiagD=F ESCF= -4.359825 Diff= 0.309D-01 RMSDP= 0.775D-04. It= 9 PL= 0.380D-03 DiagD=F ESCF= -4.359961 Diff=-0.136D-03 RMSDP= 0.922D-04. It= 10 PL= 0.696D-04 DiagD=F ESCF= -4.360085 Diff=-0.124D-03 RMSDP= 0.101D-04. It= 11 PL= 0.423D-04 DiagD=F ESCF= -4.360019 Diff= 0.663D-04 RMSDP= 0.574D-05. It= 12 PL= 0.307D-04 DiagD=F ESCF= -4.360019 Diff=-0.675D-06 RMSDP= 0.981D-05. It= 13 PL= 0.592D-05 DiagD=F ESCF= -4.360020 Diff=-0.122D-05 RMSDP= 0.767D-06. It= 14 PL= 0.291D-05 DiagD=F ESCF= -4.360020 Diff= 0.756D-06 RMSDP= 0.374D-06. It= 15 PL= 0.168D-05 DiagD=F ESCF= -4.360020 Diff=-0.301D-08 RMSDP= 0.455D-06. It= 16 PL= 0.421D-06 DiagD=F ESCF= -4.360020 Diff=-0.290D-08 RMSDP= 0.569D-07. Energy= -0.160230912788 NIter= 17. Dipole moment= -2.084768 0.000569 -0.693979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033931 0.000071688 -0.000026295 2 6 -0.000156736 -0.000028018 0.000144818 3 6 0.000020870 0.000070721 -0.000092808 4 6 -0.000020919 0.000274723 -0.000013640 5 1 -0.000003875 -0.000019586 0.000013695 6 1 0.000036475 0.000003457 -0.000010136 7 6 0.000192428 -0.000057999 0.000175423 8 6 -0.000062715 -0.000337029 0.000016714 9 6 0.000077046 0.000002756 -0.000018447 10 6 -0.000071237 -0.000076065 -0.000076747 11 1 -0.000011918 -0.000050949 -0.000057094 12 1 0.000007541 -0.000002154 0.000010380 13 1 0.000004713 0.000041386 0.000005004 14 1 -0.000001165 0.000015462 -0.000013328 15 1 -0.000002567 0.000053009 -0.000006534 16 1 -0.000021498 0.000026023 -0.000013411 17 1 0.000002940 0.000026508 0.000024547 18 1 -0.000023386 0.000039321 -0.000019408 19 6 0.000319524 0.000211253 0.000109598 20 6 -0.000678723 -0.000196918 0.000082756 21 8 0.000424608 0.000199388 -0.000128575 22 8 -0.000289259 -0.000203128 0.000014160 23 8 0.000223923 -0.000063848 -0.000120672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678723 RMS 0.000145926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000416139 RMS 0.000080965 Search for a local minimum. Step number 7 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1345629E-05 0.1857820E-04 0.7243054E-01 Update second derivatives using D2CorL and points 6 7 Trust test= 1.03D+00 RLast= 2.02D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 4.20613684D-07. Quartic linear search produced a step of 0.02541. Iteration 1 RMS(Cart)= 0.00259970 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92601 0.00016 0.00002 0.00040 0.00042 2.92643 R2 2.90200 0.00004 0.00000 0.00026 0.00026 2.90226 R3 2.11909 -0.00005 -0.00001 -0.00015 -0.00016 2.11893 R4 2.85565 -0.00001 0.00002 -0.00017 -0.00015 2.85550 R5 2.90229 -0.00003 -0.00001 -0.00010 -0.00010 2.90218 R6 2.11904 -0.00001 -0.00001 -0.00005 -0.00006 2.11897 R7 2.85569 -0.00003 0.00004 -0.00027 -0.00023 2.85546 R8 2.11302 -0.00004 -0.00001 -0.00009 -0.00010 2.11292 R9 2.83997 -0.00017 0.00002 -0.00051 -0.00049 2.83948 R10 2.90426 0.00002 0.00001 0.00006 0.00007 2.90432 R11 2.11302 -0.00001 -0.00001 -0.00009 -0.00010 2.11293 R12 2.84000 -0.00018 0.00003 -0.00049 -0.00046 2.83953 R13 2.90393 0.00012 0.00002 0.00037 0.00038 2.90431 R14 2.53983 -0.00017 -0.00002 -0.00017 -0.00019 2.53964 R15 2.06657 0.00003 0.00001 0.00012 0.00013 2.06670 R16 2.06656 0.00002 0.00001 0.00013 0.00013 2.06669 R17 2.88460 -0.00006 0.00003 -0.00025 -0.00022 2.88438 R18 2.11514 -0.00003 -0.00001 -0.00008 -0.00009 2.11506 R19 2.11506 0.00001 0.00000 0.00002 0.00002 2.11508 R20 2.11513 0.00001 -0.00001 -0.00006 -0.00006 2.11507 R21 2.11508 -0.00001 -0.00001 0.00000 0.00000 2.11508 R22 2.64242 -0.00011 -0.00016 -0.00042 -0.00058 2.64184 R23 2.30526 -0.00035 0.00002 -0.00034 -0.00032 2.30494 R24 2.64101 0.00042 -0.00013 0.00127 0.00113 2.64214 R25 2.30537 -0.00026 0.00002 -0.00048 -0.00046 2.30491 A1 1.91253 0.00000 0.00003 0.00032 0.00035 1.91288 A2 1.94290 0.00001 0.00001 -0.00008 -0.00006 1.94284 A3 1.81694 0.00006 -0.00005 0.00009 0.00004 1.81699 A4 1.91279 -0.00002 -0.00001 -0.00034 -0.00035 1.91243 A5 1.97925 -0.00001 -0.00001 0.00002 0.00001 1.97926 A6 1.89824 -0.00004 0.00003 0.00001 0.00003 1.89828 A7 1.91358 -0.00006 -0.00002 -0.00043 -0.00046 1.91312 A8 1.94283 0.00002 0.00002 -0.00015 -0.00013 1.94269 A9 1.81679 0.00002 -0.00003 0.00028 0.00025 1.81704 A10 1.91178 0.00005 0.00004 0.00056 0.00060 1.91238 A11 1.97927 -0.00004 0.00000 -0.00019 -0.00019 1.97908 A12 1.89846 0.00000 0.00000 -0.00010 -0.00011 1.89835 A13 1.92624 -0.00004 0.00001 0.00001 0.00002 1.92626 A14 1.89730 -0.00005 -0.00003 -0.00074 -0.00077 1.89653 A15 1.85953 0.00012 0.00002 0.00044 0.00046 1.85999 A16 1.95926 0.00003 0.00001 0.00013 0.00015 1.95941 A17 1.94387 0.00002 -0.00002 -0.00025 -0.00027 1.94360 A18 1.87390 -0.00008 0.00000 0.00042 0.00042 1.87432 A19 1.92646 0.00001 0.00000 -0.00020 -0.00020 1.92626 A20 1.89621 -0.00006 0.00002 0.00039 0.00041 1.89662 A21 1.85966 0.00011 0.00002 0.00031 0.00033 1.85999 A22 1.95890 0.00006 0.00003 0.00052 0.00054 1.95945 A23 1.94355 -0.00002 0.00000 -0.00003 -0.00002 1.94353 A24 1.87535 -0.00009 -0.00006 -0.00101 -0.00108 1.87428 A25 1.99440 0.00005 0.00000 0.00004 0.00004 1.99444 A26 2.08853 0.00002 0.00001 0.00053 0.00054 2.08908 A27 2.20023 -0.00007 -0.00001 -0.00057 -0.00058 2.19965 A28 1.99419 0.00007 0.00002 0.00023 0.00025 1.99444 A29 2.08878 -0.00001 -0.00001 0.00025 0.00024 2.08902 A30 2.20020 -0.00006 -0.00001 -0.00048 -0.00049 2.19971 A31 1.91996 0.00006 0.00003 0.00040 0.00043 1.92039 A32 1.91137 -0.00003 -0.00002 -0.00041 -0.00043 1.91094 A33 1.90128 -0.00001 0.00000 -0.00014 -0.00014 1.90114 A34 1.92724 -0.00002 -0.00001 -0.00005 -0.00007 1.92718 A35 1.92487 -0.00002 -0.00001 -0.00010 -0.00011 1.92475 A36 1.87848 0.00002 0.00002 0.00029 0.00031 1.87879 A37 1.92083 -0.00006 -0.00002 -0.00032 -0.00034 1.92049 A38 1.91010 0.00009 0.00003 0.00080 0.00083 1.91093 A39 1.90143 0.00000 0.00000 -0.00031 -0.00031 1.90112 A40 1.92710 -0.00003 -0.00001 0.00003 0.00002 1.92712 A41 1.92463 0.00001 0.00000 0.00014 0.00014 1.92477 A42 1.87910 -0.00001 0.00000 -0.00034 -0.00034 1.87875 A43 1.93857 -0.00004 0.00003 -0.00008 -0.00005 1.93853 A44 2.32318 0.00008 0.00003 0.00022 0.00025 2.32343 A45 2.02115 -0.00004 -0.00006 -0.00013 -0.00019 2.02096 A46 1.93907 -0.00015 0.00000 -0.00065 -0.00065 1.93842 A47 2.32285 0.00004 0.00001 0.00062 0.00063 2.32348 A48 2.02102 0.00010 -0.00002 0.00001 -0.00001 2.02102 A49 1.91285 0.00010 0.00004 0.00040 0.00044 1.91329 D1 -0.00244 0.00000 0.00006 0.00269 0.00275 0.00032 D2 2.11568 0.00003 0.00010 0.00301 0.00311 2.11879 D3 -2.12115 0.00002 0.00004 0.00296 0.00300 -2.11815 D4 3.10788 0.00000 -0.00004 -0.00148 -0.00152 3.10636 D5 0.95305 -0.00004 -0.00008 -0.00226 -0.00235 0.95071 D6 -1.03854 0.00000 -0.00001 -0.00159 -0.00160 -1.04014 D7 0.02110 -0.00007 -0.00007 -0.00326 -0.00333 0.01777 D8 3.13540 0.00000 -0.00010 -0.00246 -0.00256 3.13283 D9 2.09854 -0.00004 -0.00007 -0.00281 -0.00287 2.09567 D10 -3.10466 0.00001 -0.00007 -0.00192 -0.00199 -3.10664 D11 -0.94878 -0.00001 -0.00006 -0.00224 -0.00231 -0.95109 D12 1.04183 0.00000 -0.00009 -0.00182 -0.00191 1.03992 D13 -0.01604 -0.00007 -0.00004 -0.00233 -0.00237 -0.01841 D14 -3.13209 0.00002 -0.00012 -0.00105 -0.00117 -3.13326 D15 -2.09466 0.00000 0.00001 -0.00189 -0.00188 -2.09654 D16 0.99761 0.00011 0.00011 0.00140 0.00150 0.99911 D17 -2.14955 0.00005 0.00002 0.00170 0.00172 -2.14784 D18 3.13360 0.00005 0.00011 0.00098 0.00109 3.13469 D19 -1.06721 0.00001 -0.00003 -0.00170 -0.00173 -1.06894 D20 1.05396 0.00000 -0.00004 -0.00177 -0.00182 1.05214 D21 3.11451 -0.00003 -0.00005 -0.00185 -0.00190 3.11261 D22 -1.00080 0.00003 0.00012 0.00116 0.00128 -0.99952 D23 2.14704 -0.00001 0.00003 0.00069 0.00072 2.14776 D24 -3.13607 0.00003 0.00010 0.00079 0.00089 -3.13518 D25 1.07085 -0.00005 -0.00007 -0.00203 -0.00210 1.06874 D26 -1.04988 -0.00004 -0.00007 -0.00238 -0.00245 -1.05233 D27 -3.11071 0.00001 -0.00006 -0.00209 -0.00215 -3.11286 D28 0.00115 -0.00006 -0.00012 -0.00074 -0.00086 0.00029 D29 3.13602 -0.00001 -0.00002 -0.00023 -0.00025 3.13577 D30 -3.13446 0.00001 -0.00002 -0.00107 -0.00109 -3.13555 D31 -0.00255 0.00000 0.00006 0.00275 0.00281 0.00026 D32 2.10801 0.00005 0.00008 0.00356 0.00364 2.11165 D33 -2.11422 0.00001 0.00008 0.00302 0.00310 -2.11111 D34 -0.03226 0.00003 0.00005 0.00190 0.00195 -0.03032 D35 3.13146 -0.00003 0.00007 0.00125 0.00132 3.13278 D36 0.03022 0.00003 -0.00001 0.00036 0.00036 0.03058 D37 -3.13209 -0.00005 0.00006 -0.00067 -0.00060 -3.13269 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.009054 0.001800 NO RMS Displacement 0.002600 0.001200 NO Predicted change in Energy=-1.769908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374552 4.334834 -0.325235 2 6 0 -4.769235 3.825302 0.114541 3 6 0 -5.658388 3.625354 -1.121588 4 6 0 -3.335628 4.474447 -1.854191 5 1 0 -2.345574 4.876646 -2.183136 6 1 0 -6.680849 3.291966 -0.815659 7 6 0 -5.688152 4.907259 -1.904919 8 6 0 -4.477899 5.349785 -2.286462 9 6 0 -4.963266 2.569167 -1.995281 10 6 0 -3.588834 3.071750 -2.428973 11 1 0 -2.788518 2.373493 -2.075920 12 1 0 -3.528153 3.120560 -3.545512 13 1 0 -4.866128 1.613950 -1.420110 14 1 0 -5.601199 2.362288 -2.891367 15 1 0 -6.646252 5.389152 -2.119155 16 1 0 -4.277294 6.255285 -2.866021 17 1 0 -4.690701 2.860641 0.680758 18 1 0 -2.562016 3.638248 0.009194 19 6 0 -3.216927 5.650107 0.401764 20 6 0 -5.275220 4.898441 1.050282 21 8 0 -4.331836 5.919293 1.201096 22 8 0 -2.323359 6.479410 0.440630 23 8 0 -6.303040 5.026154 1.694454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548602 0.000000 3 C 2.520605 1.535769 0.000000 4 C 1.535810 2.520421 2.579317 0.000000 5 H 2.191838 3.501254 3.696938 1.118113 0.000000 6 H 3.501385 2.191800 1.118109 3.696933 4.814127 7 C 2.859339 2.468452 1.502589 2.392544 3.354277 8 C 2.468585 2.858975 2.392518 1.502617 2.186629 9 C 2.903557 2.463102 1.536901 2.509821 3.494576 10 C 2.463130 2.903558 2.509738 1.536895 2.205398 11 H 2.693546 3.290761 3.273233 2.182315 2.544302 12 H 3.445031 3.928477 3.266210 2.175004 2.517618 13 H 3.290404 2.693440 2.182324 3.273117 4.192921 14 H 3.928604 3.445005 2.175023 3.266460 4.174049 15 H 3.877339 3.310319 2.254329 3.444869 4.331580 16 H 3.310388 3.876928 3.444852 2.254311 2.469517 17 H 2.217547 1.121312 2.183954 3.296446 4.214949 18 H 1.121289 2.217635 3.296415 2.184012 2.527210 19 C 1.511065 2.412897 3.518658 2.546684 2.835349 20 C 2.412932 1.511046 2.546485 3.518202 4.363289 21 O 2.399290 2.399316 3.523742 3.523462 4.060219 22 O 2.508139 3.623938 4.659246 3.211038 3.074654 23 O 3.623963 2.508132 3.210593 4.658625 5.542526 6 7 8 9 10 6 H 0.000000 7 C 2.186574 0.000000 8 C 3.354231 1.343918 0.000000 9 C 2.205456 2.449551 2.837640 0.000000 10 C 3.494543 2.837404 2.449528 1.526349 0.000000 11 H 4.193100 3.854489 3.428797 2.185021 1.119247 12 H 4.173843 3.247989 2.730690 2.183300 1.119252 13 H 2.544466 3.428796 3.854574 1.119239 2.185055 14 H 2.517639 2.730845 3.248515 1.119254 2.183291 15 H 2.469512 1.093651 2.175154 3.286351 3.848914 16 H 4.331550 2.175181 1.093646 3.849183 3.286317 17 H 2.527052 3.445182 3.878855 2.705629 3.305920 18 H 4.214864 3.879039 3.445287 3.305579 2.705537 19 C 4.363681 3.461151 2.984427 4.276413 3.846987 20 C 2.835189 2.983924 3.460244 3.846854 4.276203 21 O 4.060544 3.537109 3.536769 4.673208 4.673110 22 O 5.543084 4.392618 3.654467 5.309686 4.631219 23 O 3.074218 3.653451 4.391306 4.630974 5.309355 11 12 13 14 15 11 H 0.000000 12 H 1.806895 0.000000 13 H 2.307261 2.928717 0.000000 14 H 2.928524 2.302260 1.806914 0.000000 15 H 4.896751 4.111392 4.231980 3.293987 0.000000 16 H 4.231905 3.293846 4.896874 4.112030 2.630581 17 H 3.384507 4.390949 2.449216 3.719871 4.249360 18 H 2.449205 3.719860 3.383729 4.390668 4.927121 19 C 4.130212 4.698559 4.725426 5.228692 4.264200 20 C 4.725694 5.228234 4.130142 4.698397 3.487959 21 O 5.068862 5.568582 5.068744 5.568826 4.081867 22 O 4.838176 5.350022 5.796613 6.228734 5.140872 23 O 5.796912 6.228044 4.838218 5.349628 3.846190 16 17 18 19 20 16 H 0.000000 17 H 4.926881 0.000000 18 H 4.249461 2.363678 0.000000 19 C 3.488414 3.167171 2.151882 0.000000 20 C 4.263134 2.151939 3.167558 2.285202 0.000000 21 O 4.081337 3.123282 3.123469 1.398004 1.398162 22 O 3.847341 4.330988 2.883625 1.219720 3.403618 23 O 5.139294 2.883862 4.331471 3.403595 1.219706 21 22 23 21 O 0.000000 22 O 2.219463 0.000000 23 O 2.219627 4.418357 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 -0.103225 -0.774548 -0.751028 2 6 0 -0.102900 0.774054 -0.751374 3 6 0 1.074239 1.289523 0.089590 4 6 0 1.073566 -1.289794 0.090636 5 1 0 1.064203 -2.407184 0.129749 6 1 0 1.065304 2.406942 0.127809 7 6 0 0.994684 0.672418 1.457299 8 6 0 0.994127 -0.671500 1.457844 9 6 0 2.354096 0.762472 -0.578430 10 6 0 2.353769 -0.763877 -0.577598 11 1 0 2.416228 -1.154889 -1.624462 12 1 0 3.241511 -1.151724 -0.017052 13 1 0 2.416433 1.152372 -1.625706 14 1 0 3.242125 1.150535 -0.018483 15 1 0 0.948826 1.316103 2.340271 16 1 0 0.947800 -1.314478 2.341300 17 1 0 -0.026867 1.181272 -1.793359 18 1 0 -0.027035 -1.182406 -1.792726 19 6 0 -1.454121 -1.142401 -0.182625 20 6 0 -1.453397 1.142801 -0.182654 21 8 0 -2.205157 0.000345 0.108049 22 8 0 -2.002729 -2.208816 0.039872 23 8 0 -2.001310 2.209541 0.039915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074771 0.8807938 0.6588390 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 428.3554422371 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= 188.100921 Diff= 0.184D+03 RMSDP= 0.188D+00. It= 2 PL= 0.103D+00 DiagD=T ESCF= 17.228910 Diff=-0.171D+03 RMSDP= 0.277D-01. It= 3 PL= 0.508D-01 DiagD=T ESCF= -1.103082 Diff=-0.183D+02 RMSDP= 0.165D-01. It= 4 PL= 0.150D-01 DiagD=F ESCF= -5.799975 Diff=-0.470D+01 RMSDP= 0.234D-02. It= 5 PL= 0.823D-02 DiagD=F ESCF= -4.313428 Diff= 0.149D+01 RMSDP= 0.117D-02. It= 6 PL= 0.617D-02 DiagD=F ESCF= -4.342089 Diff=-0.287D-01 RMSDP= 0.197D-02. It= 7 PL= 0.183D-02 DiagD=F ESCF= -4.390891 Diff=-0.488D-01 RMSDP= 0.162D-03. It= 8 PL= 0.561D-03 DiagD=F ESCF= -4.359868 Diff= 0.310D-01 RMSDP= 0.775D-04. It= 9 PL= 0.379D-03 DiagD=F ESCF= -4.360005 Diff=-0.136D-03 RMSDP= 0.921D-04. It= 10 PL= 0.696D-04 DiagD=F ESCF= -4.360128 Diff=-0.123D-03 RMSDP= 0.100D-04. It= 11 PL= 0.423D-04 DiagD=F ESCF= -4.360062 Diff= 0.661D-04 RMSDP= 0.572D-05. It= 12 PL= 0.306D-04 DiagD=F ESCF= -4.360063 Diff=-0.670D-06 RMSDP= 0.977D-05. It= 13 PL= 0.590D-05 DiagD=F ESCF= -4.360064 Diff=-0.121D-05 RMSDP= 0.764D-06. It= 14 PL= 0.290D-05 DiagD=F ESCF= -4.360063 Diff= 0.750D-06 RMSDP= 0.373D-06. It= 15 PL= 0.167D-05 DiagD=F ESCF= -4.360063 Diff=-0.303D-08 RMSDP= 0.453D-06. It= 16 PL= 0.416D-06 DiagD=F ESCF= -4.360063 Diff=-0.296D-08 RMSDP= 0.565D-07. Energy= -0.160232504852 NIter= 17. Dipole moment= 2.084853 -0.000205 -0.693812 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005050 -0.000022468 -0.000064332 2 6 -0.000015085 -0.000059891 -0.000013770 3 6 0.000004464 -0.000028570 -0.000005978 4 6 0.000018452 -0.000003791 0.000021710 5 1 0.000003392 0.000005163 -0.000001301 6 1 -0.000007070 -0.000006375 0.000001568 7 6 -0.000006677 0.000047794 0.000011673 8 6 0.000008526 0.000009247 -0.000004596 9 6 -0.000002375 0.000015707 0.000005679 10 6 0.000012390 -0.000011511 0.000010785 11 1 0.000005185 -0.000002867 -0.000003110 12 1 -0.000001784 -0.000000242 -0.000006218 13 1 -0.000001424 -0.000007653 -0.000000644 14 1 -0.000001451 -0.000002716 -0.000002647 15 1 -0.000001653 -0.000010954 0.000000552 16 1 0.000003570 -0.000003179 -0.000001112 17 1 -0.000005591 0.000003733 0.000003953 18 1 0.000003451 -0.000007360 -0.000001891 19 6 -0.000038995 -0.000029681 -0.000034383 20 6 0.000117234 0.000044151 -0.000011264 21 8 -0.000096513 -0.000007207 0.000056273 22 8 0.000094160 0.000065203 -0.000009245 23 8 -0.000087156 0.000013468 0.000048300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117234 RMS 0.000031744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113021 RMS 0.000020105 Search for a local minimum. Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3550309E-06 0.3179336E-05 0.1116683 Update second derivatives using D2CorL and points 7 8 Trust test= 9.00D-01 RLast= 1.30D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 9.16419207D-09. Quartic linear search produced a step of -0.09002. Iteration 1 RMS(Cart)= 0.00026807 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92643 0.00002 -0.00004 0.00008 0.00005 2.92648 R2 2.90226 -0.00003 -0.00002 -0.00008 -0.00010 2.90216 R3 2.11893 0.00001 0.00001 0.00000 0.00001 2.11894 R4 2.85550 0.00004 0.00001 0.00010 0.00011 2.85561 R5 2.90218 0.00000 0.00001 -0.00002 -0.00001 2.90217 R6 2.11897 0.00000 0.00001 -0.00003 -0.00002 2.11895 R7 2.85546 0.00006 0.00002 0.00013 0.00015 2.85561 R8 2.11292 0.00001 0.00001 0.00000 0.00001 2.11293 R9 2.83948 0.00003 0.00004 0.00005 0.00009 2.83957 R10 2.90432 0.00000 -0.00001 -0.00001 -0.00002 2.90430 R11 2.11293 0.00001 0.00001 0.00000 0.00001 2.11294 R12 2.83953 0.00000 0.00004 0.00000 0.00004 2.83957 R13 2.90431 0.00001 -0.00003 0.00004 0.00000 2.90431 R14 2.53964 0.00001 0.00002 0.00000 0.00002 2.53966 R15 2.06670 0.00000 -0.00001 0.00000 -0.00001 2.06669 R16 2.06669 0.00000 -0.00001 0.00001 -0.00001 2.06669 R17 2.88438 0.00001 0.00002 -0.00001 0.00001 2.88439 R18 2.11506 0.00001 0.00001 0.00000 0.00001 2.11507 R19 2.11508 0.00000 0.00000 0.00001 0.00001 2.11510 R20 2.11507 0.00000 0.00001 0.00000 0.00000 2.11507 R21 2.11508 0.00001 0.00000 0.00001 0.00001 2.11509 R22 2.64184 0.00008 0.00005 0.00009 0.00014 2.64198 R23 2.30494 0.00011 0.00003 0.00004 0.00007 2.30501 R24 2.64214 -0.00003 -0.00010 -0.00003 -0.00013 2.64201 R25 2.30491 0.00010 0.00004 0.00006 0.00010 2.30501 A1 1.91288 0.00002 -0.00003 0.00015 0.00012 1.91300 A2 1.94284 0.00000 0.00001 -0.00004 -0.00003 1.94281 A3 1.81699 -0.00001 0.00000 0.00000 0.00000 1.81698 A4 1.91243 -0.00001 0.00003 -0.00002 0.00001 1.91244 A5 1.97926 -0.00002 0.00000 -0.00011 -0.00011 1.97915 A6 1.89828 0.00001 0.00000 0.00002 0.00001 1.89829 A7 1.91312 -0.00001 0.00004 -0.00014 -0.00010 1.91303 A8 1.94269 0.00001 0.00001 0.00009 0.00010 1.94280 A9 1.81704 0.00000 -0.00002 -0.00004 -0.00007 1.81697 A10 1.91238 0.00000 -0.00005 0.00010 0.00004 1.91243 A11 1.97908 0.00000 0.00002 0.00006 0.00008 1.97916 A12 1.89835 0.00000 0.00001 -0.00007 -0.00006 1.89829 A13 1.92626 0.00000 0.00000 0.00003 0.00003 1.92629 A14 1.89653 -0.00002 0.00007 -0.00009 -0.00002 1.89651 A15 1.85999 0.00000 -0.00004 0.00006 0.00001 1.86000 A16 1.95941 0.00000 -0.00001 0.00002 0.00001 1.95942 A17 1.94360 0.00001 0.00002 -0.00006 -0.00003 1.94357 A18 1.87432 0.00001 -0.00004 0.00003 0.00000 1.87432 A19 1.92626 0.00001 0.00002 0.00002 0.00003 1.92629 A20 1.89662 -0.00002 -0.00004 -0.00005 -0.00008 1.89653 A21 1.85999 -0.00001 -0.00003 0.00002 -0.00001 1.85998 A22 1.95945 0.00000 -0.00005 0.00002 -0.00003 1.95942 A23 1.94353 0.00000 0.00000 0.00003 0.00003 1.94356 A24 1.87428 0.00002 0.00010 -0.00004 0.00006 1.87434 A25 1.99444 0.00000 0.00000 0.00000 -0.00001 1.99443 A26 2.08908 -0.00001 -0.00005 -0.00005 -0.00010 2.08898 A27 2.19965 0.00001 0.00005 0.00005 0.00010 2.19975 A28 1.99444 0.00000 -0.00002 0.00003 0.00000 1.99445 A29 2.08902 0.00000 -0.00002 -0.00002 -0.00004 2.08897 A30 2.19971 0.00000 0.00004 -0.00001 0.00004 2.19975 A31 1.92039 0.00001 -0.00004 0.00010 0.00007 1.92046 A32 1.91094 0.00000 0.00004 -0.00002 0.00002 1.91096 A33 1.90114 0.00000 0.00001 -0.00003 -0.00002 1.90112 A34 1.92718 0.00000 0.00001 0.00000 0.00001 1.92718 A35 1.92475 0.00000 0.00001 -0.00004 -0.00003 1.92472 A36 1.87879 0.00000 -0.00003 -0.00002 -0.00004 1.87874 A37 1.92049 0.00000 0.00003 -0.00007 -0.00004 1.92045 A38 1.91093 0.00000 -0.00007 0.00009 0.00002 1.91095 A39 1.90112 0.00000 0.00003 -0.00002 0.00001 1.90113 A40 1.92712 0.00000 0.00000 0.00006 0.00006 1.92718 A41 1.92477 0.00000 -0.00001 -0.00002 -0.00003 1.92474 A42 1.87875 0.00000 0.00003 -0.00004 -0.00001 1.87874 A43 1.93853 0.00000 0.00000 0.00001 0.00001 1.93854 A44 2.32343 -0.00002 -0.00002 -0.00006 -0.00008 2.32335 A45 2.02096 0.00002 0.00002 0.00005 0.00007 2.02103 A46 1.93842 0.00002 0.00006 0.00006 0.00011 1.93854 A47 2.32348 -0.00001 -0.00006 -0.00008 -0.00014 2.32334 A48 2.02102 -0.00001 0.00000 0.00003 0.00003 2.02104 A49 1.91329 -0.00001 -0.00004 -0.00002 -0.00006 1.91323 D1 0.00032 0.00000 -0.00025 -0.00001 -0.00026 0.00006 D2 2.11879 0.00000 -0.00028 0.00008 -0.00020 2.11859 D3 -2.11815 0.00000 -0.00027 -0.00006 -0.00033 -2.11848 D4 3.10636 0.00000 0.00014 -0.00003 0.00011 3.10647 D5 0.95071 0.00001 0.00021 -0.00003 0.00018 0.95089 D6 -1.04014 0.00000 0.00014 0.00001 0.00015 -1.03999 D7 0.01777 0.00001 0.00030 0.00006 0.00036 0.01813 D8 3.13283 0.00000 0.00023 0.00001 0.00024 3.13308 D9 2.09567 0.00002 0.00026 0.00018 0.00044 2.09611 D10 -3.10664 0.00000 0.00018 -0.00007 0.00011 -3.10654 D11 -0.95109 -0.00001 0.00021 -0.00008 0.00012 -0.95097 D12 1.03992 -0.00001 0.00017 -0.00016 0.00001 1.03993 D13 -0.01841 0.00000 0.00021 0.00001 0.00022 -0.01819 D14 -3.13326 -0.00001 0.00011 -0.00001 0.00009 -3.13317 D15 -2.09654 0.00002 0.00017 0.00017 0.00034 -2.09620 D16 0.99911 0.00001 -0.00014 0.00034 0.00021 0.99931 D17 -2.14784 0.00000 -0.00015 0.00012 -0.00003 -2.14787 D18 3.13469 0.00001 -0.00010 0.00033 0.00024 3.13492 D19 -1.06894 0.00000 0.00016 -0.00001 0.00015 -1.06879 D20 1.05214 0.00000 0.00016 0.00005 0.00021 1.05236 D21 3.11261 0.00000 0.00017 -0.00004 0.00013 3.11274 D22 -0.99952 0.00000 -0.00012 0.00027 0.00016 -0.99936 D23 2.14776 0.00000 -0.00006 0.00016 0.00009 2.14786 D24 -3.13518 0.00001 -0.00008 0.00027 0.00019 -3.13499 D25 1.06874 0.00000 0.00019 -0.00008 0.00011 1.06885 D26 -1.05233 -0.00001 0.00022 -0.00016 0.00006 -1.05227 D27 -3.11286 0.00000 0.00019 -0.00003 0.00016 -3.11270 D28 0.00029 -0.00001 0.00008 -0.00033 -0.00026 0.00003 D29 3.13577 0.00000 0.00002 -0.00021 -0.00019 3.13558 D30 -3.13555 0.00001 0.00010 -0.00010 0.00000 -3.13556 D31 0.00026 0.00000 -0.00025 -0.00002 -0.00027 -0.00001 D32 2.11165 0.00000 -0.00033 0.00008 -0.00025 2.11140 D33 -2.11111 -0.00001 -0.00028 -0.00007 -0.00035 -2.11146 D34 -0.03032 0.00000 -0.00018 -0.00006 -0.00023 -0.03055 D35 3.13278 0.00000 -0.00012 -0.00002 -0.00014 3.13264 D36 0.03058 0.00000 -0.00003 0.00003 0.00000 0.03058 D37 -3.13269 0.00001 0.00005 0.00004 0.00010 -3.13259 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-5.378626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5358 -DE/DX = 0.0 ! ! R3 R(1,18) 1.1213 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5111 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0 ! ! R6 R(2,17) 1.1213 -DE/DX = 0.0 ! ! R7 R(2,20) 1.511 -DE/DX = 0.0001 ! ! R8 R(3,6) 1.1181 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5026 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5369 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1181 -DE/DX = 0.0 ! ! R12 R(4,8) 1.5026 -DE/DX = 0.0 ! ! R13 R(4,10) 1.5369 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3439 -DE/DX = 0.0 ! ! R15 R(7,15) 1.0937 -DE/DX = 0.0 ! ! R16 R(8,16) 1.0936 -DE/DX = 0.0 ! ! R17 R(9,10) 1.5263 -DE/DX = 0.0 ! ! R18 R(9,13) 1.1192 -DE/DX = 0.0 ! ! R19 R(9,14) 1.1193 -DE/DX = 0.0 ! ! R20 R(10,11) 1.1192 -DE/DX = 0.0 ! ! R21 R(10,12) 1.1193 -DE/DX = 0.0 ! ! R22 R(19,21) 1.398 -DE/DX = 0.0001 ! ! R23 R(19,22) 1.2197 -DE/DX = 0.0001 ! ! R24 R(20,21) 1.3982 -DE/DX = 0.0 ! ! R25 R(20,23) 1.2197 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 109.5999 -DE/DX = 0.0 ! ! A2 A(2,1,18) 111.3164 -DE/DX = 0.0 ! ! A3 A(2,1,19) 104.1057 -DE/DX = 0.0 ! ! A4 A(4,1,18) 109.5744 -DE/DX = 0.0 ! ! A5 A(4,1,19) 113.4032 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.7632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.6139 -DE/DX = 0.0 ! ! A8 A(1,2,17) 111.3082 -DE/DX = 0.0 ! ! A9 A(1,2,20) 104.1087 -DE/DX = 0.0 ! ! A10 A(3,2,17) 109.5714 -DE/DX = 0.0 ! ! A11 A(3,2,20) 113.3931 -DE/DX = 0.0 ! ! A12 A(17,2,20) 108.7674 -DE/DX = 0.0 ! ! A13 A(2,3,6) 110.3667 -DE/DX = 0.0 ! ! A14 A(2,3,7) 108.6631 -DE/DX = 0.0 ! ! A15 A(2,3,9) 106.5694 -DE/DX = 0.0 ! ! A16 A(6,3,7) 112.2659 -DE/DX = 0.0 ! ! A17 A(6,3,9) 111.3602 -DE/DX = 0.0 ! ! A18 A(7,3,9) 107.3908 -DE/DX = 0.0 ! ! A19 A(1,4,5) 110.3666 -DE/DX = 0.0 ! ! A20 A(1,4,8) 108.6681 -DE/DX = 0.0 ! ! A21 A(1,4,10) 106.5694 -DE/DX = 0.0 ! ! A22 A(5,4,8) 112.2681 -DE/DX = 0.0 ! ! A23 A(5,4,10) 111.3558 -DE/DX = 0.0 ! ! A24 A(8,4,10) 107.3882 -DE/DX = 0.0 ! ! A25 A(3,7,8) 114.273 -DE/DX = 0.0 ! ! A26 A(3,7,15) 119.6954 -DE/DX = 0.0 ! ! A27 A(8,7,15) 126.0308 -DE/DX = 0.0 ! ! A28 A(4,8,7) 114.2732 -DE/DX = 0.0 ! ! A29 A(4,8,16) 119.6918 -DE/DX = 0.0 ! ! A30 A(7,8,16) 126.0341 -DE/DX = 0.0 ! ! A31 A(3,9,10) 110.0302 -DE/DX = 0.0 ! ! A32 A(3,9,13) 109.4889 -DE/DX = 0.0 ! ! A33 A(3,9,14) 108.9271 -DE/DX = 0.0 ! ! A34 A(10,9,13) 110.419 -DE/DX = 0.0 ! ! A35 A(10,9,14) 110.2803 -DE/DX = 0.0 ! ! A36 A(13,9,14) 107.6467 -DE/DX = 0.0 ! ! A37 A(4,10,9) 110.036 -DE/DX = 0.0 ! ! A38 A(4,10,11) 109.4882 -DE/DX = 0.0 ! ! A39 A(4,10,12) 108.9262 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.4159 -DE/DX = 0.0 ! ! A41 A(9,10,12) 110.2812 -DE/DX = 0.0 ! ! A42 A(11,10,12) 107.6447 -DE/DX = 0.0 ! ! A43 A(1,19,21) 111.0693 -DE/DX = 0.0 ! ! A44 A(1,19,22) 133.1229 -DE/DX = 0.0 ! ! A45 A(21,19,22) 115.7925 -DE/DX = 0.0 ! ! A46 A(2,20,21) 111.0634 -DE/DX = 0.0 ! ! A47 A(2,20,23) 133.1255 -DE/DX = 0.0 ! ! A48 A(21,20,23) 115.7956 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6234 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0181 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) 121.3978 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) -121.3613 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 177.9814 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 54.4715 -DE/DX = 0.0 ! ! D6 D(18,1,4,5) -59.5959 -DE/DX = 0.0 ! ! D7 D(2,1,19,21) 1.0181 -DE/DX = 0.0 ! ! D8 D(2,1,19,22) 179.4982 -DE/DX = 0.0 ! ! D9 D(4,1,19,21) 120.0728 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) -177.9974 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -54.4934 -DE/DX = 0.0 ! ! D12 D(17,2,3,6) 59.583 -DE/DX = 0.0 ! ! D13 D(1,2,20,21) -1.0547 -DE/DX = 0.0 ! ! D14 D(1,2,20,23) -179.5228 -DE/DX = 0.0 ! ! D15 D(3,2,20,21) -120.1229 -DE/DX = 0.0 ! ! D16 D(2,3,7,8) 57.2447 -DE/DX = 0.0 ! ! D17 D(2,3,7,15) -123.062 -DE/DX = 0.0 ! ! D18 D(6,3,7,8) 179.6044 -DE/DX = 0.0 ! ! D19 D(2,3,9,10) -61.246 -DE/DX = 0.0 ! ! D20 D(2,3,9,13) 60.2833 -DE/DX = 0.0 ! ! D21 D(6,3,9,10) 178.3396 -DE/DX = 0.0 ! ! D22 D(1,4,8,7) -57.2681 -DE/DX = 0.0 ! ! D23 D(1,4,8,16) 123.0578 -DE/DX = 0.0 ! ! D24 D(5,4,8,7) -179.6326 -DE/DX = 0.0 ! ! D25 D(1,4,10,9) 61.2345 -DE/DX = 0.0 ! ! D26 D(1,4,10,11) -60.2941 -DE/DX = 0.0 ! ! D27 D(5,4,10,9) -178.3538 -DE/DX = 0.0 ! ! D28 D(3,7,8,4) 0.0166 -DE/DX = 0.0 ! ! D29 D(3,7,8,16) 179.6665 -DE/DX = 0.0 ! ! D30 D(15,7,8,4) -179.654 -DE/DX = 0.0 ! ! D31 D(3,9,10,4) 0.0149 -DE/DX = 0.0 ! ! D32 D(3,9,10,11) 120.9885 -DE/DX = 0.0 ! ! D33 D(13,9,10,4) -120.958 -DE/DX = 0.0 ! ! D34 D(1,19,21,20) -1.7371 -DE/DX = 0.0 ! ! D35 D(22,19,21,20) 179.495 -DE/DX = 0.0 ! ! D36 D(2,20,21,19) 1.7519 -DE/DX = 0.0 ! ! D37 D(23,20,21,19) -179.4899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374552 4.334834 -0.325235 2 6 0 -4.769235 3.825302 0.114541 3 6 0 -5.658388 3.625354 -1.121588 4 6 0 -3.335628 4.474447 -1.854191 5 1 0 -2.345574 4.876646 -2.183136 6 1 0 -6.680849 3.291966 -0.815659 7 6 0 -5.688152 4.907259 -1.904919 8 6 0 -4.477899 5.349785 -2.286462 9 6 0 -4.963266 2.569167 -1.995281 10 6 0 -3.588834 3.071750 -2.428973 11 1 0 -2.788518 2.373493 -2.075920 12 1 0 -3.528153 3.120560 -3.545512 13 1 0 -4.866128 1.613950 -1.420110 14 1 0 -5.601199 2.362288 -2.891367 15 1 0 -6.646252 5.389152 -2.119155 16 1 0 -4.277294 6.255285 -2.866021 17 1 0 -4.690701 2.860641 0.680758 18 1 0 -2.562016 3.638248 0.009194 19 6 0 -3.216927 5.650107 0.401764 20 6 0 -5.275220 4.898441 1.050282 21 8 0 -4.331836 5.919293 1.201096 22 8 0 -2.323359 6.479410 0.440630 23 8 0 -6.303040 5.026154 1.694454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548602 0.000000 3 C 2.520605 1.535769 0.000000 4 C 1.535810 2.520421 2.579317 0.000000 5 H 2.191838 3.501254 3.696938 1.118113 0.000000 6 H 3.501385 2.191800 1.118109 3.696933 4.814127 7 C 2.859339 2.468452 1.502589 2.392544 3.354277 8 C 2.468585 2.858975 2.392518 1.502617 2.186629 9 C 2.903557 2.463102 1.536901 2.509821 3.494576 10 C 2.463130 2.903558 2.509738 1.536895 2.205398 11 H 2.693546 3.290761 3.273233 2.182315 2.544302 12 H 3.445031 3.928477 3.266210 2.175004 2.517618 13 H 3.290404 2.693440 2.182324 3.273117 4.192921 14 H 3.928604 3.445005 2.175023 3.266460 4.174049 15 H 3.877339 3.310319 2.254329 3.444869 4.331580 16 H 3.310388 3.876928 3.444852 2.254311 2.469517 17 H 2.217547 1.121312 2.183954 3.296446 4.214949 18 H 1.121289 2.217635 3.296415 2.184012 2.527210 19 C 1.511065 2.412897 3.518658 2.546684 2.835349 20 C 2.412932 1.511046 2.546485 3.518202 4.363289 21 O 2.399290 2.399316 3.523742 3.523462 4.060219 22 O 2.508139 3.623938 4.659246 3.211038 3.074654 23 O 3.623963 2.508132 3.210593 4.658625 5.542526 6 7 8 9 10 6 H 0.000000 7 C 2.186574 0.000000 8 C 3.354231 1.343918 0.000000 9 C 2.205456 2.449551 2.837640 0.000000 10 C 3.494543 2.837404 2.449528 1.526349 0.000000 11 H 4.193100 3.854489 3.428797 2.185021 1.119247 12 H 4.173843 3.247989 2.730690 2.183300 1.119252 13 H 2.544466 3.428796 3.854574 1.119239 2.185055 14 H 2.517639 2.730845 3.248515 1.119254 2.183291 15 H 2.469512 1.093651 2.175154 3.286351 3.848914 16 H 4.331550 2.175181 1.093646 3.849183 3.286317 17 H 2.527052 3.445182 3.878855 2.705629 3.305920 18 H 4.214864 3.879039 3.445287 3.305579 2.705537 19 C 4.363681 3.461151 2.984427 4.276413 3.846987 20 C 2.835189 2.983924 3.460244 3.846854 4.276203 21 O 4.060544 3.537109 3.536769 4.673208 4.673110 22 O 5.543084 4.392618 3.654467 5.309686 4.631219 23 O 3.074218 3.653451 4.391306 4.630974 5.309355 11 12 13 14 15 11 H 0.000000 12 H 1.806895 0.000000 13 H 2.307261 2.928717 0.000000 14 H 2.928524 2.302260 1.806914 0.000000 15 H 4.896751 4.111392 4.231980 3.293987 0.000000 16 H 4.231905 3.293846 4.896874 4.112030 2.630581 17 H 3.384507 4.390949 2.449216 3.719871 4.249360 18 H 2.449205 3.719860 3.383729 4.390668 4.927121 19 C 4.130212 4.698559 4.725426 5.228692 4.264200 20 C 4.725694 5.228234 4.130142 4.698397 3.487959 21 O 5.068862 5.568582 5.068744 5.568826 4.081867 22 O 4.838176 5.350022 5.796613 6.228734 5.140872 23 O 5.796912 6.228044 4.838218 5.349628 3.846190 16 17 18 19 20 16 H 0.000000 17 H 4.926881 0.000000 18 H 4.249461 2.363678 0.000000 19 C 3.488414 3.167171 2.151882 0.000000 20 C 4.263134 2.151939 3.167558 2.285202 0.000000 21 O 4.081337 3.123282 3.123469 1.398004 1.398162 22 O 3.847341 4.330988 2.883625 1.219720 3.403618 23 O 5.139294 2.883862 4.331471 3.403595 1.219706 21 22 23 21 O 0.000000 22 O 2.219463 0.000000 23 O 2.219627 4.418357 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 -0.103225 -0.774548 -0.751028 2 6 0 -0.102900 0.774054 -0.751374 3 6 0 1.074239 1.289523 0.089590 4 6 0 1.073566 -1.289794 0.090636 5 1 0 1.064203 -2.407184 0.129749 6 1 0 1.065304 2.406942 0.127809 7 6 0 0.994684 0.672418 1.457299 8 6 0 0.994127 -0.671500 1.457844 9 6 0 2.354096 0.762472 -0.578430 10 6 0 2.353769 -0.763877 -0.577598 11 1 0 2.416228 -1.154889 -1.624462 12 1 0 3.241511 -1.151724 -0.017052 13 1 0 2.416433 1.152372 -1.625706 14 1 0 3.242125 1.150535 -0.018483 15 1 0 0.948826 1.316103 2.340271 16 1 0 0.947800 -1.314478 2.341300 17 1 0 -0.026867 1.181272 -1.793359 18 1 0 -0.027035 -1.182406 -1.792726 19 6 0 -1.454121 -1.142401 -0.182625 20 6 0 -1.453397 1.142801 -0.182654 21 8 0 -2.205157 0.000345 0.108049 22 8 0 -2.002729 -2.208816 0.039872 23 8 0 -2.001310 2.209541 0.039915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074771 0.8807938 0.6588390 ********************************************************************** 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 -- -1.59112 -1.48408 -1.45160 -1.37181 -1.21481 Alpha occ. eigenvalues -- -1.21121 -1.18011 -0.97685 -0.89924 -0.86072 Alpha occ. eigenvalues -- -0.84863 -0.79905 -0.69275 -0.68470 -0.66534 Alpha occ. eigenvalues -- -0.64929 -0.62802 -0.60255 -0.58587 -0.56482 Alpha occ. eigenvalues -- -0.55565 -0.54858 -0.53322 -0.51258 -0.51241 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46137 -0.45787 -0.44362 Alpha occ. eigenvalues -- -0.42682 -0.42465 -0.42102 -0.38708 Alpha virt. eigenvalues -- 0.01078 0.01956 0.03644 0.05676 0.07831 Alpha virt. eigenvalues -- 0.09018 0.09333 0.09997 0.11504 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12455 0.12554 0.12974 0.13512 Alpha virt. eigenvalues -- 0.13807 0.14447 0.14621 0.15555 0.15687 Alpha virt. eigenvalues -- 0.16055 0.16385 0.16517 0.18179 0.18993 Alpha virt. eigenvalues -- 0.19505 0.22194 0.22612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137583 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.137592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067348 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.067342 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876664 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876658 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.167224 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167221 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155986 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.155998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902576 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 0.913109 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902575 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849081 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.849082 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859788 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859786 19 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.692949 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.692924 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.245606 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254930 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254865 Mulliken atomic charges: 1 1 C -0.137583 2 C -0.137592 3 C -0.067348 4 C -0.067342 5 H 0.123336 6 H 0.123342 7 C -0.167224 8 C -0.167221 9 C -0.155986 10 C -0.155998 11 H 0.086887 12 H 0.097424 13 H 0.086891 14 H 0.097425 15 H 0.150919 16 H 0.150918 17 H 0.140212 18 H 0.140214 19 C 0.307051 20 C 0.307076 21 O -0.245606 22 O -0.254930 23 O -0.254865 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002631 2 C 0.002620 3 C 0.055994 4 C 0.055994 5 H 0.000000 6 H 0.000000 7 C -0.016305 8 C -0.016303 9 C 0.028330 10 C 0.028313 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 C 0.307051 20 C 0.307076 21 O -0.245606 22 O -0.254930 23 O -0.254865 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C10H10O3|PCUSER|23-Mar-2011|0||# opt=calcfc am1 geom=connectivity||Title Card Required||0,1|C,-3.3745515414,4.334 8337222,-0.3252348336|C,-4.7692352222,3.8253022992,0.114540786|C,-5.65 83878106,3.6253542172,-1.121587826|C,-3.3356283015,4.4744471967,-1.854 1908001|H,-2.3455739988,4.8766464773,-2.1831363578|H,-6.6808492131,3.2 919655237,-0.8156594094|C,-5.688152357,4.9072588178,-1.9049189008|C,-4 .477899449,5.3497845739,-2.2864618405|C,-4.9632656072,2.5691670265,-1. 9952806701|C,-3.5888340558,3.0717502564,-2.428973017|H,-2.7885183049,2 .3734932827,-2.0759199314|H,-3.5281533101,3.1205598945,-3.5455121105|H ,-4.8661280197,1.6139503599,-1.4201098924|H,-5.6011991648,2.3622882872 ,-2.8913674069|H,-6.6462518326,5.3891519579,-2.1191550631|H,-4.2772935 331,6.2552849952,-2.866020861|H,-4.6907014327,2.8606407404,0.680757834 |H,-2.5620160769,3.6382477274,0.0091939712|C,-3.2169269605,5.650106979 7,0.4017638017|C,-5.2752197972,4.8984411328,1.0502820805|O,-4.33183586 08,5.9192928109,1.2010963236|O,-2.3233594667,6.4794097707,0.4406302327 |O,-6.3030396734,5.0261537697,1.6944539609||Version=IA32W-G03RevE.01|S tate=1-A|HF=-0.1602325|RMSD=0.000e+000|RMSF=3.174e-005|Thermal=0.|Dipo le=0.189164,-1.7045195,-1.373615|PG=C01 [X(C10H10O3)]||@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 14:04:23 2011.